smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CC[C@H](C)NS(=O)(=O)c1cccs1 241686 XKFBXTIWCYHLHD-ZETCQYMHSA-N 219.331 1.825 0 50 BDAA C[C@H]1Cc2ccccc2N1C(=O)CCC(=O)O 874563 ODIZGPXUVVEESJ-VIFPVBQESA-N 233.267 1.829 0 50 BDAA CCc1ccc(N[C@H]2C=CS(=O)(=O)C2)cc1 1051605 KYUXMBQODIIOHI-LBPRGKRZSA-N 237.324 1.972 0 50 BDAA CCOC(=O)C(=O)c1ccccc1NC(C)=O 1746609 PWMFAHBJVNTTIL-UHFFFAOYSA-N 235.239 1.391 0 50 BDAA CC(C)OCCCNC(=O)[C@H]1CCCO1 2872666 SXNICAAUSYZFDA-SNVBAGLBSA-N 215.293 1.097 0 50 BDAA Cc1ccc(C[C@H]2CN[C@H](C(=O)O)C2)cc1 4241389 HYIWWGWRALFBGE-NEPJUHHUSA-N 219.284 1.600 0 50 BDAA C[C@@H](C(=O)O)[C@@H](C(=O)O)c1ccccc1 4797968 MLAWEKSPGNGPNZ-VXNVDRBHSA-N 208.213 1.576 0 50 BDAA Cc1ccc(CN2CCC[C@@H](C(N)=O)C2)cc1 4988873 LHRVCONLTQHNBG-CYBMUJFWSA-N 232.327 1.692 0 50 BDAA CN(C)S(=O)(=O)c1ccccc1Cl 57710086 HKJYKZQQIJTREK-UHFFFAOYSA-N 219.693 1.590 0 50 BDAA C[C@H](Nc1cnccn1)C(=O)N1CCCC[C@@H]1C 114709331 CXPXCJPWUNZFEY-QWRGUYRKSA-N 248.330 1.678 0 50 BDAA CCOC(=O)/C=C\S(=O)(=O)c1ccccc1 33395128 RHDRJDLPBOHOAN-HJWRWDBZSA-N 240.280 1.537 0 50 BDAA COC1([C@@H](C)NC(=O)c2cccnc2)CCC1 332478026 PGFWXFZSTUXUOY-SNVBAGLBSA-N 234.299 1.769 0 50 BDAA CO[C@H]1CC[C@@H](NC(=O)c2cc(F)c[nH]2)C1 335079004 KCLFKHCAQVYODR-BDAKNGLRSA-N 226.251 1.451 0 50 BDAA CC(C)[C@@]1(C)NC(=O)N(C[C@@H]2CCCO2)C1=O 253416888 IFAIYURFNCYUDN-JOYOIKCWSA-N 240.303 1.132 0 50 BDAA Cn1ncc(C(=O)O)c1-c1ccccn1 211363694 AVNUXMICGHCKNB-UHFFFAOYSA-N 203.201 1.180 0 50 BDAA CCn1ncnc1CN(C)[C@H](C)c1ccncc1 193455575 BNCRNKDUVIVNSF-LLVKDONJSA-N 245.330 1.886 0 50 BDAA COC(=O)c1cnn(-c2cccc(F)c2)c1N 44900655 QBBRSYOFRZQTBG-UHFFFAOYSA-N 235.218 1.380 0 50 BDAA CC[C@@H](CC(=O)OC(C)(C)C)C(=O)O 196766136 OVIXQGZZZJERJO-ZETCQYMHSA-N 202.250 1.829 0 50 BDAA O=C1O[C@H](C(Cl)(Cl)Cl)N2CCC[C@H]12 43509488 GWQBXRYSVSZLSL-INEUFUBQSA-N 244.505 1.704 0 50 BDAA CCc1ocnc1C(=O)N1CCC[C@H]1CF 294155715 RTHUAKUVZMQBDY-QMMMGPOBSA-N 226.251 1.811 0 50 BDAA C[C@@H](C(=O)O)N1CCO[C@](C)(c2ccccc2)C1 299752956 WEBNQLFGAJNWOP-FZMZJTMJSA-N 249.310 1.707 0 50 BDAA CO[C@H](C)CCNC(=O)C1Cc2ccccc2C1 277308180 SLPLEPMRDCVKEB-LLVKDONJSA-N 247.338 1.943 0 50 BDAA Cn1c(C(=O)O)cc2c1-c1ncccc1OC2 642881965 MOHYKNWBGGWWJX-UHFFFAOYSA-N 230.223 1.678 0 50 BDAA CN(Cc1ccoc1)C(=O)CCCn1cncn1 827887330 BCIQJRLBPFUHJI-UHFFFAOYSA-N 248.286 1.310 0 50 BDAA CCc1n[nH]c(CC)c1CC(=O)N1CCCC1 1875300462 DDHPUGQRALIQQZ-UHFFFAOYSA-N 235.331 1.699 0 50 BDAA C=CC(=O)N[C@H](COC)CC1CCOCC1 1776000384 ZDHMBLGVWMZMHG-NSHDSACASA-N 227.304 1.120 0 50 BDAA C=CC(=O)NC[C@@H](CO)c1cccc(F)c1 1776004203 HYMFCHVGBWKIOO-JTQLQIEISA-N 223.247 1.204 0 50 BDAA NC(=O)C1(c2ccc(F)cc2F)CCC1 271955544 CPBOWIGCHSPJSM-UHFFFAOYSA-N 211.211 1.872 0 50 BDAA CCC[C@H]1C(=O)NCCN1C(=O)c1ccoc1 225530156 DFKFUJYAXJSJNW-JTQLQIEISA-N 236.271 1.020 0 50 BDAA C=CC(=O)N1CCC[C@@H]1c1cnn(C)c1 307440892 YLFATCONVNWIHE-SNVBAGLBSA-N 205.261 1.270 0 50 BDAA CC(C)c1nccc(N2CCC[C@@H]2C(N)=O)n1 171986778 WEQSDCCYVCVVHA-SECBINFHSA-N 234.303 1.054 0 50 BDAA CCN1CC(=O)N[C@H]1c1ccccc1OC 189871313 MLGGXERZMOZVQW-GFCCVEGCSA-N 220.272 1.146 0 50 BDAA CCNc1cc(C)ccc1NC(=O)CO 191383793 VDJIWXJXEUBWHF-UHFFFAOYSA-N 208.261 1.358 0 50 BDAA CCc1ccccc1OCCN1CCN(C)C1=O 95531551 FMVBITLBZADVEH-UHFFFAOYSA-N 248.326 1.995 0 50 BDAA Cc1ccccc1Nc1ncnc(N)n1 89418 VPTQIRCDUIAJTD-UHFFFAOYSA-N 201.233 1.506 0 50 BDAA in-vitro COC(=O)c1cc(-c2ccccc2)nn1C 347306 GARYDBWEKAFUTK-UHFFFAOYSA-N 216.240 1.874 0 50 BDAA in-vitro O=C1NCc2cc(C(F)(F)F)ccc21 225388722 LGMSAQINGSZASV-UHFFFAOYSA-N 201.147 1.949 0 50 BDAA in-vitro COCCn1cc(C(=O)O)c2ccccc21 4973359 FXSBCLSDWGBWQY-UHFFFAOYSA-N 219.240 1.986 0 50 BDAA biogenic,in-vitro COC(=O)C[C@H]1C(=O)N(c2ccccc2)N=C1C 20153762 XNVYDOIXJOVBJN-LLVKDONJSA-N 246.266 1.588 0 50 BDAA in-vitro C1CC[C@@H](c2nnc3n2CCCC3)OC1 258319079 POYPNMTZGJGTOQ-VIFPVBQESA-N 207.277 1.856 0 50 BDAA C[C@H]1CN(c2cc(N)cnn2)C[C@@H](C2CC2)O1 1615585228 LFNDWAVCGGBGSX-KWQFWETISA-N 234.303 1.063 0 50 BDAA C=CC(=O)NCC1(OC)CCC(C)CC1 1120552885 OGYRHGLZIWDWTK-UHFFFAOYSA-N 211.305 1.884 0 50 BDAA Oc1nnc(C23CC4CC(CC(C4)C2)C3)[nH]1 23115180 MADPKGOJYPPPOO-UHFFFAOYSA-N 219.288 1.978 0 50 BDAA C=CC(=O)NC1(CC(=O)O)CCC(F)(F)CC1 1776004658 NPQWCRGNDHNPAH-UHFFFAOYSA-N 247.241 1.711 0 50 BDAA O=c1ocnc2ccc(Br)cc12 5865300 RJIZHRFAWBZRDN-UHFFFAOYSA-N 226.029 1.951 0 50 BDAA O=C(O)c1ccnc2[nH]c(C3CCOCC3)nc12 160991466 RMDWGBDFGJPSDT-UHFFFAOYSA-N 247.254 1.550 0 50 BDAA COc1ccc(NC(=O)c2ccnn2C)c(C)c1 2764746 NBBWDJAHRLDDPC-UHFFFAOYSA-N 245.282 1.989 0 50 BDAA O=C1C=CCN1[C@H](CO)c1ccccc1 2387044 IPPHIZDKNVGDJX-LLVKDONJSA-N 203.241 1.118 0 50 BDAA O=S1(=O)CC[C@H](CN2CCCC3(CC3)C2)C1 335764520 VZFPSDOJBHISSZ-LLVKDONJSA-N 243.372 1.297 0 50 BDAA O=C(NCc1ccccn1)c1ccccc1O 269434 UETKAFXUXVMKPJ-UHFFFAOYSA-N 228.251 1.717 0 50 BDAA in-vitro CCOC(=O)c1nc2ccccn2c1C=O 11919723 ZKUWBZQURLPJEQ-UHFFFAOYSA-N 218.212 1.324 0 50 BDAA in-vitro C[C@H](Oc1ccccc1)C(=O)NCCN(C)C 6408562 JMOHXVCXZDVMNE-NSHDSACASA-N 236.315 1.132 0 50 BDAA CC(C)OCCC(=O)N(C)C1CCC(N)CC1 236785577 NNRLUTWPHLMZAU-UHFFFAOYSA-N 242.363 1.530 0 50 BDAA CCCN1CC[C@H](CNCc2cncn2C)C1 236788517 HLFGNPGVHICWKJ-GFCCVEGCSA-N 236.363 1.242 0 50 BDAA C[C@@H](C(=O)O)N(C(=O)[C@@H]1CC=CCC1)C1CC1 262439705 NSJFJLPLPIHRLP-VHSXEESVSA-N 237.299 1.807 0 50 BDAA CCCC(=O)N1CC[C@@H](O)CC12CCC2 622114212 MDMVURVZAFEZKI-SNVBAGLBSA-N 211.305 1.693 0 50 BDAA CC[C@H]1COCc2nnc(-c3cncnc3C)n21 2100556040 BRASNJSEVZQCJZ-VIFPVBQESA-N 245.286 1.525 0 50 BDAA CCCCC[C@@H](NCCC)[C@H](O)CO 2023249 SBFBOWJLXWGTNQ-GHMZBOCLSA-N 203.326 1.288 0 50 BDAA NC(=O)CSc1cccc2cccnc12 113819 IICVYFZPJNRQEE-UHFFFAOYSA-N 218.281 1.812 0 50 BDAA C[C@@H](c1ccc(C(=O)O)o1)N1CCOCC1 800685 UNORHGWUEXZZQU-QMMMGPOBSA-N 225.244 1.371 0 50 BDAA COc1ccccc1-c1noc(CCC(=O)O)n1 4992744 IQXXNMCDSHIYDO-UHFFFAOYSA-N 248.238 1.762 0 50 BDAA c1cc[n+](Cn2nnc3ccccc32)cc1 6095100 NEMINUYEACMXFA-UHFFFAOYSA-N 211.248 1.225 0 50 BDAA COc1ccc2nc(O)cc(C(=O)O)c2c1 8964400 ATQXNYQCZFMIKY-UHFFFAOYSA-N 219.196 1.647 0 50 BDAA c1ccc(CN2CC[C@H](Cn3cnnc3)C2)cc1 65386971 ZNUMSTKZPOBPNQ-AWEZNQCLSA-N 242.326 1.800 0 50 BDAA CCCC1(CCC)C(=N)NC(=O)NC1=O 22018678 SQIUPQMILOYKBN-UHFFFAOYSA-N 211.265 1.390 0 50 BDAA c1cncc(COCC2CCNCC2)c1 36294254 QQNFGWKLTVRLAE-UHFFFAOYSA-N 206.289 1.598 0 50 BDAA CCC(=O)Nc1ccc(N2CCOCC2)cc1 130045 ADUYIZDOKRHVIL-UHFFFAOYSA-N 234.299 1.872 0 50 BDAA CCOC(=O)Cn1nc(C)c(C=O)c1Cl 169808 NNCHLZCPHSGERF-UHFFFAOYSA-N 230.651 1.221 0 50 BDAA C=CC(=O)N1C[C@@H](CO)[C@H](c2ccsc2)C1 328597232 GCCAPHDNKUAFON-QWRGUYRKSA-N 237.324 1.468 0 50 BDAA CCC/C=C1\OC(=O)C2=C1CC[C@@H](O)[C@@H]2O 31156172 DQNGMIQSXNGHOA-BVVGKJRVSA-N 224.256 1.039 0 50 BDAA biogenic,in-vitro CCc1nnc(CO[C@H]2CCCc3c[nH]nc32)o1 330116863 WCOOXPWBXRNXTE-VIFPVBQESA-N 248.286 1.949 0 50 BDAA COc1cc(-c2ccc(C(C)=O)cc2)nc(N)n1 32597682 WYTKADVRGVOTHW-UHFFFAOYSA-N 243.266 1.937 0 50 BDAA CNC(=O)[C@H](C)NC(=O)OCc1ccccc1 39648174 OGLOMKXQVPOBEP-VIFPVBQESA-N 236.271 1.047 0 50 BDAA in-vitro CN(C(=O)[C@@H]1CCCO1)c1ncccc1F 130856632 WLWNNWMHFQVRDX-VIFPVBQESA-N 224.235 1.363 0 50 BDAA CCN(C(=O)N1CCOCC1)c1ccccc1 30266 FEQNUQNKHYODPI-UHFFFAOYSA-N 234.299 1.965 0 50 BDAA c1nc(N2CC3(CC3)C2)c2cc[nH]c2n1 334794431 YGXVYFRXGYLGNH-UHFFFAOYSA-N 200.245 1.558 0 50 BDAA CC[C@@](C)(NC(=O)NCc1ccc(-n2ccnc2)nc1)c1ccccc1 160193689 JKFFGVGUDUGFNX-ZETCQYMHSA-N 349.438 3.392 0 50 BDAA Cc1ccccc1CN1C[C@@H](C)[C@H](C(N)=O)C1 284885237 QWXYAWBQCDVEJH-DGCLKSJQSA-N 232.327 1.548 0 50 BDAA CC1(C)CN(c2ccncc2F)C[C@]1(C)O 91351017 OYEOLHSKKGYHEL-LBPRGKRZSA-N 224.279 1.818 0 50 BDAA CN(C)C(=N)N1CCC(c2ccccc2)=N1 96027845 YUJPXDASOVTWHP-UHFFFAOYSA-N 216.288 1.593 0 50 BDAA O[C@H]1CC[C@@H](c2nc([C@@H]3CCOC3)n[nH]2)CC1 244723979 MLFWNNHVMHKSKR-BBBLOLIVSA-N 237.303 1.327 0 50 BDAA CN(C[C@@H]1CCCO1)c1ccc(F)cn1 252490619 KXXZKQFGXHAKAQ-JTQLQIEISA-N 210.252 1.836 0 50 BDAA Cc1nc(CN2CCO[C@@H](C3CC3)C2)n(C)c1C 670439976 JBRVMVSAHNDFBI-CYBMUJFWSA-N 249.358 1.648 0 50 BDAA Cc1ccc2n[nH]cc2c1[C@@H]1CC[C@@H](N)CN1 757209921 GQLVZCFAUGOOJK-SKDRFNHKSA-N 230.315 1.623 0 50 BDAA COC(=O)C(=O)c1cc(C)ccc1OC 49814167 MHZOWBAPEQLPFJ-UHFFFAOYSA-N 208.213 1.359 0 50 BDAA N[C@H](C1CCC1)[C@]1(O)CCCSC1 958528541 QBZJNQKGCFYVEB-ZJUUUORDSA-N 201.335 1.372 0 50 BDAA Cc1ccccc1CN1CC[C@@H](CN)C1 54956874 UPZHRTDWMNFMBY-LBPRGKRZSA-N 204.317 1.776 0 50 BDAA in-vitro N[C@@H](C1CCCC1)C1(O)C[C@@H]2CC[C@H](C1)N2 958528570 VFSCKUSRFPFELG-FXJUQPSGSA-N 224.348 1.149 0 50 BDAA COC(=O)[C@H]1CCN(c2ccccn2)C[C@@H]1C 276836920 FWYXKMHRSIVDDV-QWRGUYRKSA-N 234.299 1.717 0 50 BDAA C[C@@H]1OCCC[C@H]1C(=O)Nc1ncccc1O 190173857 BUXBWOLXYPNONV-DTWKUNHWSA-N 236.271 1.541 0 50 BDAA CC(C)(C)C(=O)NCc1ccoc1C(=O)O 659198253 CXNGIOGAHIRDFN-UHFFFAOYSA-N 225.244 1.640 0 50 BDAA CCNC(=O)N1CCC[C@H](c2ccn[nH]2)C1 193731171 LHWKAWLMMDPTGT-VIFPVBQESA-N 222.292 1.319 0 50 BDAA C=CC(=O)N[C@H]1CCc2sccc2NC1=O 585122685 CKOGYPYOCACXLE-QMMMGPOBSA-N 236.296 1.304 0 50 BDAA CCc1nnc(NC[C@H]2CCCCCN2)o1 95354850 LKVAHJHLQOEIHI-SECBINFHSA-N 224.308 1.576 0 50 BDAA CCOC(=O)NCCCNC(C)(C)C 96027333 FDSQOMHDSJURPM-UHFFFAOYSA-N 202.298 1.511 0 50 BDAA Cc1ccc([C@@]2(O)CN3CCC2CC3)cc1 499783 PWBRXJMRRWCPCJ-AWEZNQCLSA-N 217.312 1.908 0 50 BDAA CO[C@H]1CCN(c2cccc(C(=O)N(C)C)n2)C1 1506398216 IXWJYFSKOQQBGH-JTQLQIEISA-N 249.314 1.009 0 50 BDAA O=C(O)[C@@H]1CC[C@H](NC(=O)[C@@H]2C[C@@H]2C2CC2)C1 221733403 LGDYPCFQWWENAY-LMLFDSFASA-N 237.299 1.402 0 50 BDAA CCCCCCOC(=O)[C@@H]1C[N@@]1C(C)(C)CO 1857666389 NEXPOBYGIYTUJW-SMDDNHRTSA-N 243.347 1.565 0 50 BDAA N[C@@H]1CC[C@H]2CN(C(=O)c3ccsc3)C[C@H]12 225461333 NYPKXPQXBNXWNH-INTQDDNPSA-N 236.340 1.557 0 50 BDAA N[C@@H]1CC[C@@H]2CN(C(=O)c3ccsc3)C[C@@H]21 225461398 NYPKXPQXBNXWNH-DVVUODLYSA-N 236.340 1.557 0 50 BDAA O=C(O)CC[C@H]1Cc2ccccc2NC1=O 8939811 WSLCTTTURUNBEO-VIFPVBQESA-N 219.240 1.662 0 50 BDAA in-vitro Cc1cc(=NC(=O)[C@@]2(C)CC2(F)F)[nH]n1C 335025738 KRBQBYKSGQAZTG-SECBINFHSA-N 229.230 1.134 0 50 BDAA CC(=O)N[C@H]1[C@H]2C[C@H]3C[C@@H]1C[C@@](O)(C3)C2 239235901 WYHWKKINPMEWRQ-YZCVJGAOSA-N 209.289 1.062 0 50 BDAA NC(=O)[C@@H]1CCN(C[C@@H]2CC=CCC2)C1 245501200 BZPGQWQAUFDPSN-GHMZBOCLSA-N 208.305 1.150 0 50 BDAA Cc1ccc(-c2cnnc(NN)n2)c(C)c1 19090323 UDTSRROBNOWKJC-UHFFFAOYSA-N 215.260 1.441 0 50 BDAA in-vitro CN[C@H](CN1CCCC1)C1CCN(C)CC1 22027844 KPNNICFJNNQFMX-CYBMUJFWSA-N 225.380 1.012 0 50 BDAA in-vitro N[C@@H](CO)c1ccc(C(F)(F)F)cc1 34384616 VDJAPRZLEXCFHF-QMMMGPOBSA-N 205.179 1.698 0 50 BDAA in-vitro COCc1ccccc1C(=O)N1CCCNCC1 237168229 POPRTAMDRRPNPQ-UHFFFAOYSA-N 248.326 1.269 0 50 BDAA O=C1CCOC12CCC1(CC2)OCCO1 675080299 NTNAAYINMBYNNU-UHFFFAOYSA-N 212.245 1.032 0 50 BDAA CNC(=S)Nc1cc(C(=O)O)ccc1C 612242 JAMXHIOAHPOQMY-UHFFFAOYSA-N 224.285 1.609 0 50 BDAA CCCS(=O)(=O)Nc1cccc(C(=O)O)c1 11736412 CTGSASQPVDRJOP-UHFFFAOYSA-N 243.284 1.537 0 50 BDAA Cc1cc(C)[n+]2n1C(=O)C(c1ccccc1)=C2O 12410138 CTAUHSQYRZEMDY-UHFFFAOYSA-O 241.270 1.930 0 50 BDAA COC(=O)CNC(=O)c1csc2ccccc12 16604704 YNYFVSYHFLMWJX-UHFFFAOYSA-N 249.291 1.804 0 50 BDAA Cc1ccc([C@@]23CCC(=O)N2CCN3)cc1 19947116 YKKODNYBKYPDKY-CYBMUJFWSA-N 216.284 1.373 0 50 BDAA CC(C)(C)N1CC(=O)N(C(C)(C)C)CC1=O 5379614 GNSVHMBMVOMJBH-UHFFFAOYSA-N 226.320 1.254 0 50 BDAA CCCOc1ccc([C@@H](O)C(=O)O)cc1 12336601 UBHMYNPCDNGWBM-SNVBAGLBSA-N 210.229 1.593 0 50 BDAA in-vitro Cc1cccc(NC(=O)[C@H]2CCC(=O)N2)c1 272477 LZQXLUPHIITPDS-SNVBAGLBSA-N 218.256 1.212 0 50 BDAA in-vitro CN(CCC(=O)O)C(=O)OCc1ccccc1 2389675 JOAXIARPFFSPAS-UHFFFAOYSA-N 237.255 1.730 0 50 BDAA in-vitro NC1CCN(C(=O)OCc2ccccc2)CC1 2559481 YYIQGSYCCNQAGV-UHFFFAOYSA-N 234.299 1.746 0 50 BDAA in-vitro O=S(=O)(C[C@H]1CCCN1)c1ccccc1 11897058 BNJNKUCNFQWIMG-SNVBAGLBSA-N 225.313 1.212 0 50 BDAA in-vitro CN(C)[C@H](C(=O)O)c1ccc2c(c1)OCO2 16873050 OYCPFYDYHYAJGQ-JTQLQIEISA-N 223.228 1.103 0 50 BDAA in-vitro CN(C)Cc1nnc(-c2ccccc2)o1 16527109 DNPIBZGZYAPTLF-UHFFFAOYSA-N 203.245 1.798 0 50 BDAA C[C@@]1(C(=O)O)CCN(c2ncnc3[nH]ccc23)C1 263392090 GNUJKJJYISJBJQ-GFCCVEGCSA-N 246.270 1.259 0 50 BDAA CO[C@@]1(C)CCCN(Cc2nc(C)no2)C1 407948887 YUVIHIIZVMUINP-NSHDSACASA-N 225.292 1.379 0 50 BDAA COc1cc(C(=O)N2C[C@H](C)C[C@@H](C)C2)[nH]n1 2325772312 VYOXPOSZECFFQT-RKDXNWHRSA-N 237.303 1.536 0 50 BDAA O=C(NC[C@H]1CCCO1)c1cccc(F)c1 348420 LAYIKHUZIUKLPK-LLVKDONJSA-N 223.247 1.735 0 50 BDAA CN(C)C(=S)SCc1cc(=O)c(O)co1 407578 DDTAECVUPAMZSK-UHFFFAOYSA-N 245.325 1.425 0 50 BDAA O=C(Nc1ccc(Cl)cn1)[C@H]1CCCO1 617135 HBFQSJKWJNVVJV-MRVPVSSYSA-N 226.663 1.853 0 50 BDAA O=C(CSc1cn[nH]n1)Nc1ccccc1 4386582 POYCJFHPKUOFCV-UHFFFAOYSA-N 234.284 1.536 0 50 BDAA O=C(O)[C@@H]1Cc2[nH]cnc2[C@@H](c2ccccc2)N1 4719709 KFBHKNNDUHHZKT-WDEREUQCSA-N 243.266 1.098 0 50 BDAA COc1ccc(OC)c2c(=O)c(C(=O)O)c[nH]c12 4952736 UMRUDNVGDOZXDW-UHFFFAOYSA-N 249.222 1.244 0 50 BDAA biogenic C=CC(=O)N1CCC(Oc2cnccn2)CC1 863971110 FMKIHEXVZASYLE-UHFFFAOYSA-N 233.271 1.032 0 50 BDAA CC(C)c1nn(C)cc1-c1cc(N)ncn1 232762083 HRSQNDGFKINHBZ-UHFFFAOYSA-N 217.276 1.583 0 50 BDAA CC[C@@H](C(=O)Nc1cccnc1)N(C)C 124440349 YXSLDPCPVLJKBW-JTQLQIEISA-N 207.277 1.360 0 50 BDAA CNC(=O)CN(C)C1CCC(F)(F)CC1 335793917 GOMTXNGURITLEG-UHFFFAOYSA-N 220.263 1.242 0 50 BDAA CCC1(CC)C(=O)NC(=S)N=C1O 3875488 QGVNJRROSLYGKF-UHFFFAOYSA-N 200.263 1.164 0 50 BDAA biogenic,in-vitro COC1CN(C(=O)CSc2ccccc2)C1 358118151 IYVQWXIHYYAZIL-UHFFFAOYSA-N 237.324 1.636 0 50 BDAA O=C([C@@H]1CCCO1)N1CC(c2ccccn2)C1 72143407 IKRYKTPZYNOTKU-LBPRGKRZSA-N 232.283 1.186 0 50 BDAA CCN(C[C@H](C)C(=O)O)C(=O)[C@@H]1CC[C@H](C)O1 157913096 WOKOTZPVFPJFDT-GUBZILKMSA-N 243.303 1.123 0 50 BDAA CC[C@]1(C)C[C@H]1C(=O)N1CCCC[C@@H]1C(N)=O 134345696 XOFKQFPRLYXJJY-OPQQBVKSSA-N 238.331 1.289 0 50 BDAA CCn1cc(Cn2nccc2N)c(C)n1 95630511 OGDHARQTMQOCCB-UHFFFAOYSA-N 205.265 1.038 0 50 BDAA CC(C)(C)OC(=O)N[C@@H]1CC[C@H](O)C[C@@H]1F 95743216 SSJLYZCXMMQWCU-XHNCKOQMSA-N 233.283 1.763 0 50 BDAA NCCOCCOCCOCc1ccccc1 95495737 ZQZPJPHAPLBNCN-UHFFFAOYSA-N 239.315 1.195 0 50 BDAA CC(=O)N1CC[C@H](CN(C)C[C@H]2C[C@H]2C)C1 253369272 ANHIYMXWLVCGTF-RAIGVLPGSA-N 224.348 1.443 0 50 BDAA COC(=O)c1cccc2c(N)cncc12 253496115 GSEKNOHQZUCRQN-UHFFFAOYSA-N 202.213 1.604 0 50 BDAA O=C1C[C@@H]2CN(C(=O)OCc3ccccc3)C[C@@H]12 261507820 MOBSPFZKVPTLGN-VXGBXAGGSA-N 245.278 1.844 0 50 BDAA c1csc(CN2CCC[C@@H](c3nc[nH]n3)C2)n1 370872999 NANZJIRMEXJUPX-SECBINFHSA-N 249.343 1.641 0 50 BDAA CCn1ccc(CN2CC[C@@H](OC)C2)n1 824300463 RBNRCYPIPOXYRU-LLVKDONJSA-N 209.293 1.124 0 50 BDAA CNCc1cc(-c2ccc(N)cc2)n[nH]1 685949488 SOYXCLXVCFQFOW-UHFFFAOYSA-N 202.261 1.378 0 50 BDAA Cc1ccc2n[nH]cc2c1[C@@H]1C[C@H](C)[C@H](N)CN1 757213577 PRHBPHJMLSRTCP-NDMJEZRESA-N 244.342 1.869 0 50 BDAA Cc1cc2c[nH]nc2cc1[C@@H]1CNC[C@@H](N)C1 757212169 MFRPPDOBECEYQN-ONGXEEELSA-N 230.315 1.276 0 50 BDAA CCOCC(=O)N(C)CCN(C)C1CCCC1 952865817 XWEXBSFFZMLTHE-UHFFFAOYSA-N 242.363 1.356 0 50 BDAA C[C@@H](NC1(C(N)=O)CC1)[C@@H]1C[C@H]2C=C[C@H]1C2 888095421 CXSXDDMBKHLDRZ-RCWTZXSCSA-N 220.316 1.195 0 50 BDAA CC(C)(C)OC(=O)N[C@@H]1C[C@@H]1[C@H]1C[C@@H]1C(=O)O 1775956140 VDTBHTNKILIDCU-LURQLKTLSA-N 241.287 1.620 0 50 BDAA O[C@@H]1CCC[C@@H]1NC[C@@H]1C[C@H]2C=C[C@H]1C2 136363469 JUVLTTHMVMPLGF-PJSNJIKXSA-N 207.317 1.702 0 50 BDAA O=C(Cc1ccn[nH]1)N1CCC=C(F)C1 273096456 OTFYFWGFMRLQCJ-UHFFFAOYSA-N 209.224 1.038 0 50 BDAA O=Cn1cc(CC(=O)O)c2ccccc21 206614257 NUFMNDSHCFKNAN-UHFFFAOYSA-N 203.197 1.307 0 50 BDAA CC(C)N1CC[C@H](N[C@H](C)c2ncc[nH]2)C1=O 225634610 JMDGKLUQNKUBDU-ZJUUUORDSA-N 236.319 1.070 0 50 BDAA O=C1CCc2cc(NC(=O)C(F)F)ccc2N1 190173498 RSEOSRTYPHYDTR-UHFFFAOYSA-N 240.209 1.775 0 50 BDAA Cc1ccc(CC(=O)N2Cc3c[nH]nc3C2)cn1 646346791 BURMJBWOZNLDPK-UHFFFAOYSA-N 242.282 1.198 0 50 BDAA CCC(=O)N[C@H](C)C1(OC)CCOCC1 657019315 XRGPAPYDMWDELL-SECBINFHSA-N 215.293 1.097 0 50 BDAA Cn1cccc1C(=O)NCc1cc2n(n1)CCC2 585131356 SPQHGWFPKUNFIG-UHFFFAOYSA-N 244.298 1.098 0 50 BDAA O=C(O)c1ccc(CN2CCC[C@H]2CCO)cc1 97436897 ZSOGTVLTCGZHKK-ZDUSSCGKSA-N 249.310 1.732 0 50 BDAA CO[C@@H](C)Cn1ccnc1-c1cccnc1O 1875249942 KYGOGQZXGOKIJN-VIFPVBQESA-N 233.271 1.686 0 50 BDAA O=C(O)COc1ncc(Cl)cc1Cl 967369 TYWLCRHMAZYOFB-UHFFFAOYSA-N 222.027 1.852 0 50 BDAA CCc1nccn1CCC(=O)N1CC=CC1 1852841323 HHCWHXJZTYGOKC-UHFFFAOYSA-N 219.288 1.234 0 50 BDAA Cc1n[nH]cc1CN[C@H]1C[C@H]2CC[C@H]1C2 225237545 MGFNXSYVWHRSQU-NHCYSSNCSA-N 205.305 1.996 0 50 BDAA COc1c(C)cc(CN(C)CC(=O)O)cc1C 237297461 FJFDLABADMUJAL-UHFFFAOYSA-N 237.299 1.828 0 50 BDAA C=Cn1nccc1CNC1CCN(C)CC1 1775993390 ZIRKWOMIAKLCKD-UHFFFAOYSA-N 220.320 1.167 0 50 BDAA Brc1n[nH]c(-c2ccccn2)n1 36419555 RJIVYLRDPMZJGI-UHFFFAOYSA-N 225.049 1.629 0 50 BDAA in-vitro COc1ccccc1/C=C1/NC(=S)NC1=O 12341226 HAZHCCPUFOGUFI-SOFGYWHQSA-N 234.280 1.040 0 50 BDAA COC(=O)[C@@H](OC(C)=O)c1ccccc1 14586187 SFGOUECCROBXPW-JTQLQIEISA-N 208.213 1.464 0 50 BDAA CCn1ccc(C(=O)NCc2ccccc2)n1 6726695 IECMJEQDIHWNBG-UHFFFAOYSA-N 229.283 1.833 0 50 BDAA C[C@H](Cc1cccnc1)NC(=O)c1cnsc1 1857691495 NMYXMXKUXVBFKJ-SECBINFHSA-N 247.323 1.899 0 50 BDAA O=C(O)[C@H]1CCCN(C(=O)c2ccco2)C1 873472 JJTYFIFTNRNBSS-QMMMGPOBSA-N 223.228 1.216 0 50 BDAA in-vitro C=CC(=O)NCc1cn2c(n1)CCCC2 848979598 ZKCLULMJJNJUFN-UHFFFAOYSA-N 205.261 1.022 0 50 BDAA CC(C)(C)OC(=O)N[C@@H]1CC2(CCC2)[C@@H]1O 1857782902 ARLDCHVHNKSLRC-RKDXNWHRSA-N 227.304 1.815 0 50 BDAA C[C@H](c1ccco1)N(C)C(=O)[C@@H]1C[C@@H]1C(=O)O 262580692 FNHDGYKMKZFUKI-HLTSFMKQSA-N 237.255 1.520 0 50 BDAA Cc1nc(CN(C)Cc2cn(C)nc2C)no1 668795560 BUMJWKATKFEKGI-UHFFFAOYSA-N 235.291 1.052 0 50 BDAA Nc1nccnc1C(=O)N1CC[C@@H]2CCC[C@@H]21 330224127 AOBYKNLLUYUTSG-IUCAKERBSA-N 232.287 1.073 0 50 BDAA c1c[nH]c(CCNC2CSCCSC2)n1 534578693 CCTRCXXMBQIAGK-UHFFFAOYSA-N 243.401 1.390 0 50 BDAA Cc1cnn(C)c1CN[C@H]1CC[C@@H](F)C1 335461479 JVFVQWVLAHBIPG-ZJUUUORDSA-N 211.284 1.709 0 50 BDAA CC[C@](C)(O)c1cn(Cc2nccnc2C)nn1 687296416 CCWXZHJIFQCKGQ-LBPRGKRZSA-N 247.302 1.042 0 50 BDAA CCc1cc(CC)nc(N2C[C@@H](O)C3(CC3)C2)n1 376434523 LFLCAHNMTASAEI-GFCCVEGCSA-N 247.342 1.563 0 50 BDAA COc1cc(C)[nH]c(=NC[C@]2(C)CCOC2)n1 397296805 NHEWUBSLLBQVPB-LBPRGKRZSA-N 237.303 1.054 0 50 BDAA c1nc2cncc(N[C@@H]3CC4CC3C4)n2n1 2325807170 GDRIYLHZZCFKLR-AMDVSUOASA-N 215.260 1.335 0 50 BDAA O=C(NC[C@H]1CCCO1)c1cccc(F)c1F 463350 REQMBAOZXBMLKQ-MRVPVSSYSA-N 241.237 1.874 0 50 BDAA CO[C@@H](C)c1n[nH]c(=Nc2cncnc2)s1 2356145648 GPHVBEBUMFBATK-LURJTMIESA-N 237.288 1.201 0 50 BDAA CCc1cnn2c(O)nc(SC)nc12 306888046 VOISLPCWNIKHOB-UHFFFAOYSA-N 210.262 1.114 0 50 BDAA CCc1cc(NC(=O)N[C@H]2C[C@@H]3C[C@@H]3C2)n(C)n1 333435544 VHNXNCLKDYAKHD-DOFRTFSJSA-N 248.330 1.903 0 50 BDAA C[C@@H]1CN(Cc2ccccc2)CC[C@H]1O 34104304 FMHMBUYJMBGGPO-DGCLKSJQSA-N 205.301 1.889 0 50 BDAA CC[C@@H](O)CN1CCOC[C@H]1c1cccn1C 131999422 DEKKVTWQEMOYOI-YPMHNXCESA-N 238.331 1.169 0 50 BDAA CN1C[C@H](CCN2CC=CCC2)OC1=O 71773738 GVYIZSKRCRXNJW-JTQLQIEISA-N 210.277 1.089 0 50 BDAA C[C@H](C(=O)N1CC[C@H](C(=O)O)C1)c1cccnc1 178258706 SYBBUWGNYIKELO-ONGXEEELSA-N 248.282 1.118 0 50 BDAA Cc1c(C(=O)O)c2ccccc2n(C)c1=O 238494063 CHMGVNDZWOYOEJ-UHFFFAOYSA-N 217.224 1.545 0 50 BDAA COC[C@@H]1CCCN1C(=O)[C@@H]1CCC[C@H](N)C1 299750819 OMYAMYVTGCCUEY-WOPDTQHZSA-N 240.347 1.141 0 50 BDAA COC(=O)c1cc(OC)ncc1C(F)(F)F 260734799 OFUWNFBUQBUQKY-UHFFFAOYSA-N 235.161 1.896 0 50 BDAA CCOc1ccc2c(c1)C(=O)N(C)C2=O 1875254908 VBCFLQBPCYHSBF-UHFFFAOYSA-N 205.213 1.311 0 50 BDAA COc1ccc2c(c1)C(=O)NCC(C)(C)O2 1875391502 HQMWQTPTWXRDFI-UHFFFAOYSA-N 221.256 1.596 0 50 BDAA N[C@H](c1ccsc1)[C@@]1(O)CCSC1 958528739 TXKHEHSOKFDGFJ-RKDXNWHRSA-N 215.343 1.616 0 50 BDAA O=C(Nc1cc2ccccc2nn1)NC1CC1 888599294 QICDQVCZNXVLKV-UHFFFAOYSA-N 228.255 1.914 0 50 BDAA c1cc(Cn2cc(C3CCC3)nn2)on1 899703931 HBBYAQAEHZDOTN-UHFFFAOYSA-N 204.233 1.582 0 50 BDAA COc1c(NC(=O)C(C)(C)C)ccnc1C=O 38530316 QADNQKKULUQQCJ-UHFFFAOYSA-N 236.271 1.887 0 50 BDAA in-vitro O=C1NCCC[C@@H]1Nc1ncc(Cl)cc1F 86710624 AHRPZUVYPYMYTB-QMMMGPOBSA-N 243.669 1.565 0 50 BDAA Cc1ccc([C@H](O)CNc2cnccn2)cc1 301098261 RYUFNDRITFOOKN-GFCCVEGCSA-N 229.283 1.931 0 50 BDAA C[C@H](O)CN1CCC(OC[C@H]2CCCO2)CC1 170091656 PKDCRMJGLIADQR-WCQYABFASA-N 243.347 1.027 0 50 BDAA Cc1ccc(NC(=O)c2ccnn2C)c(O)n1 170594675 JULDMBBNNKNOEP-UHFFFAOYSA-N 232.243 1.081 0 50 BDAA C[C@@H]1CCC[C@H](NC(=O)[C@H]2CCC(=O)N2)[C@@H]1C 170932889 BSGCOOLWOKFLMO-CHWFTXMASA-N 238.331 1.206 0 50 BDAA Cc1n[nH]cc1CN[C@H]1CCN2CCCC[C@@H]12 223931415 DOAGEVJWXYLRKG-STQMWFEESA-N 234.347 1.435 0 50 BDAA CC(C)N1CCN(c2cccc([C@@H](C)O)n2)CC1 585133173 YQHVWULPUBRUIN-GFCCVEGCSA-N 249.358 1.665 0 50 BDAA O=C(Nc1ccns1)[C@@H]1OC[C@@H]2CCC[C@@H]21 1119494642 QYDGWNNSUCFONG-OYNCUSHFSA-N 238.312 1.897 0 50 BDAA C=CC(=O)N[C@@H]1CC[C@@H]2SCCS[C@H]21 1120552879 NWVOAJZPINLANJ-WEDXCCLWSA-N 229.370 1.668 0 50 BDAA Cc1cnnc(N(C)Cc2cn(C)nc2C)c1C 1857675289 RDYJIBGQPFDNGJ-UHFFFAOYSA-N 245.330 1.772 0 50 BDAA Cc1n[nH]c(C)c1NC(=O)c1cc(F)c[nH]1 336039304 XYEXOUVHMVWEQW-UHFFFAOYSA-N 222.223 1.746 0 50 BDAA COc1cccc2c1C1(CCOCC1)C(=O)N2 1565505223 CXFVYYBLRKIBQL-UHFFFAOYSA-N 233.267 1.696 0 50 BDAA C[C@H]1CN(C(=O)[C@H](C)c2cccnc2)C[C@@H](C)N1 252656643 KNJLQMMFNWMUBW-GRYCIOLGSA-N 247.342 1.394 0 50 BDAA O=Cc1nn(C(F)F)cc1Br 685936527 DAFZYNHBHCWUNK-UHFFFAOYSA-N 224.992 1.853 0 50 BDAA Cc1cc(C(=O)NC[C@H]2CC2(F)F)cc(O)n1 1857682687 YUYUVAITWQIDTL-MRVPVSSYSA-N 242.225 1.481 0 50 BDAA COCCNC(=S)NC(=O)C1CCCCC1 2882096 PJVXQLACXNSUJR-UHFFFAOYSA-N 244.360 1.204 0 50 BDAA Cc1nc(NN)c2c3c(sc2n1)CCC3 289849 PAMICLQMEJRJMK-UHFFFAOYSA-N 220.301 1.774 0 50 BDAA in-vitro CC(C)CCCNC(=O)Nc1cnnn1C 225850164 BKETYHZSORFOIW-UHFFFAOYSA-N 225.296 1.373 0 50 BDAA C=CC(=O)N[C@H]1CCN(Cc2ccc(C)cc2)C1 1120461807 LBKWLWKUYCFGCV-AWEZNQCLSA-N 244.338 1.872 0 50 BDAA Cc1nsc(NCc2ncc(Cl)n2C)n1 308964260 UGSLFLLFVAKPOI-UHFFFAOYSA-N 243.723 1.846 0 50 BDAA CSCCN1CCN(C(=O)C2CCC2)CC1 670456073 YBAOYXSZKAUENX-UHFFFAOYSA-N 242.388 1.294 0 50 BDAA CNc1ncccc1C(=O)N[C@@H]1C[C@H]2OCC[C@@H]12 1074571478 ZKWDYZDDNGXHMQ-JMJZKYOTSA-N 247.298 1.031 0 50 BDAA Cc1nccnc1[C@@H](C)N[C@@H]1CCCC[C@H]1O 275726523 OHZXXGFIWHUQLY-IJLUTSLNSA-N 235.331 1.739 0 50 BDAA CC1(NC(=O)c2nnc(-c3ccncc3)o2)CC1 2325728914 MCADESVIONHKER-UHFFFAOYSA-N 244.254 1.414 0 50 BDAA O=C(OCCc1cnn[nH]1)[C@H]1CCCC2(CC2)C1 850859707 SAZOSAICSVYYCB-JTQLQIEISA-N 249.314 1.861 0 50 BDAA COC(=O)[C@@H]1CC(=O)O[C@H]1c1ccccc1 227422 UTMMTSFNCUGDPF-KOLCDFICSA-N 220.224 1.464 0 50 BDAA NNc1nccc(Nc2ccccc2C(=O)O)n1 268805 IGHKWXJZZLUSRS-UHFFFAOYSA-N 245.242 1.204 0 50 BDAA CCC(=O)Nc1nnc(-c2ccncc2)s1 1056223 LEBVQVIOXIIKCJ-UHFFFAOYSA-N 234.284 1.949 0 50 BDAA NCCCNC(=O)c1cc2ccccc2[nH]1 2866182 QJEIKIAGFQKZGA-UHFFFAOYSA-N 217.272 1.247 0 50 BDAA COCCN[C@H]1CCN(C(=O)OC(C)(C)C)C1 8698514 ZBOLNVWIGGSZDE-JTQLQIEISA-N 244.335 1.232 0 50 BDAA OCc1cc(Br)cnc1Cl 8729955 ZZGSPGXWLOYKFH-UHFFFAOYSA-N 222.469 1.990 0 50 BDAA CC(C)(C)c1nc(N)sc1C(=O)O 62466979 XJYYNTQWAOYIDN-UHFFFAOYSA-N 200.263 1.721 0 50 BDAA COCC[C@@H](C)OC(=O)C[C@@H](CN)CC(C)C 408525581 FFTRIEHDSZEOHF-NEPJUHHUSA-N 245.363 1.966 0 50 BDAA Cc1cccc(O[C@@H](C)C(=O)N2CC[C@H](N)C2)c1 237657804 YOMGVEKOYDMCAY-RYUDHWBXSA-N 248.326 1.322 0 50 BDAA O=S1(=O)CC[C@H]2CCCC[C@@H]2CN1 307064983 RXGHOQQAUZJPER-RKDXNWHRSA-N 203.307 1.116 0 50 BDAA Cc1cc2c(s1)=Nc1ccccc1NC=2N 58203 ZDWSCBGYSKUONT-UHFFFAOYSA-N 229.308 1.458 0 50 BDAA in-vitro CC(C)(C)OC(=O)N[C@@H](CO)CC(F)F 306405826 FIGRNQDEWAYPRM-ZCFIWIBFSA-N 225.235 1.527 0 50 BDAA CCOC(=O)[C@H]1CCNC[C@H]1c1ccccc1 4183252 RPMFBTVTRSNKTD-STQMWFEESA-N 233.311 1.943 0 50 BDAA biogenic COC(=O)COc1ccc2c(c1)CCC2 34936561 XKYDIXSVYUPBLP-UHFFFAOYSA-N 206.241 1.727 0 50 BDAA Cc1cc(Br)c(N)cc1N 34573633 FDDVBSOQTGPIGR-UHFFFAOYSA-N 201.067 1.922 0 50 BDAA CN1CC[C@@H]2CCN(c3ccc(F)cn3)[C@H]2C1 252502831 UUHMAHSQLWEZEB-PWSUYJOCSA-N 235.306 1.751 0 50 BDAA COc1cnc2ccc(C(=O)O)cc2n1 218837278 YZYIGFRJTNPGRN-UHFFFAOYSA-N 204.185 1.337 0 50 BDAA Fc1cnc(NC[C@@H]2CCCS2)nc1 158650320 PCLMNPPBLPSVOE-QMMMGPOBSA-N 213.281 1.923 0 50 BDAA C[C@H](CO)N(C)c1ncc(Cl)cc1F 158998379 XYSOPPXQTWHGNO-ZCFIWIBFSA-N 218.659 1.691 0 50 BDAA C[C@H]1C[C@@H](N)CCN1Cc1ccccc1 49708371 ZXRSAZKEWVLRNS-AAEUAGOBSA-N 204.317 1.998 0 50 BDAA in-vitro Cn1nccc1-c1cc(N2CCCCC2)ncn1 426571654 RANVJPHQEBJQBZ-UHFFFAOYSA-N 243.314 1.867 0 50 BDAA O=C(NCCn1cccc1)[C@@H]1CC12CC2 421772293 GOHVMSZCLMMTRL-JTQLQIEISA-N 204.273 1.404 0 50 BDAA NCc1nnc(N[C@H]2CCc3ccccc3C2)o1 236182284 WELJGMAEARJPTF-NSHDSACASA-N 244.298 1.498 0 50 BDAA CCOc1ccc(C(=O)NC(C)(C)C(=O)O)o1 426387133 RZGWHNJWPAAIRS-UHFFFAOYSA-N 241.243 1.271 0 50 BDAA Cn1nc(-c2ccc3[nH]ccc3c2)ccc1=O 426511676 MPALEZKOHWZAAE-UHFFFAOYSA-N 225.251 1.929 0 50 BDAA O=C(O)CCCOc1ccc2c(c1)NC(=O)CC2 98209888 JLLAHJYNQOJXOM-UHFFFAOYSA-N 249.266 1.815 0 50 BDAA N[C@@H]1[C@H]2NC(=O)[C@H]3C[C@H]1C1(CCCCC1)[C@H]32 601012557 MQOPIMNZUGACCY-GEVSDDDWSA-N 220.316 1.029 0 50 BDAA COC(=O)C1CCN(C(=O)C(C)(C)C)CC1 268343 CNTNIDHTVUDBAW-UHFFFAOYSA-N 227.304 1.444 0 50 BDAA in-vitro O=C(O)CC(=O)NC12CC3CC(CC(C3)C1)C2 248741 OMPYJFAYYUEIPJ-UHFFFAOYSA-N 237.299 1.546 0 50 BDAA in-vitro Cc1ccc(-c2nccn2CC(N)=O)c(Cl)c1 1940196942 GJRDSJBJCUDIQA-UHFFFAOYSA-N 249.701 1.997 0 50 BDAA C[C@H](N)[C@@H]1CCCCN1C(=O)[C@@H]1C[C@H]1C1CC1 299747205 CIVRZTKJHNIDGS-SYEHKZFSSA-N 236.359 1.761 0 50 BDAA C[C@@H]1CCN(c2cc(C(=O)O)ccn2)C1 40725180 RRORMRIOTRAKRM-MRVPVSSYSA-N 206.245 1.626 0 50 BDAA in-vitro CCCc1onc(-c2ncc[nH]2)c1C(=O)O 675057595 KEUFQKLVHSISFB-UHFFFAOYSA-N 221.216 1.715 0 50 BDAA Cc1cncc(Oc2ccc(C(N)=O)cc2)n1 675050774 WMUBBAQQIBIBDN-UHFFFAOYSA-N 229.239 1.676 0 50 BDAA CC(=O)[C@]12C[C@H]1CN(C(=O)OC(C)(C)C)C2 693187807 SKLTXEFXYVWWTA-JOYOIKCWSA-N 225.288 1.832 0 50 BDAA COC(=O)c1ccc(F)c(Br)n1 47202516 AYMMPTHLFMQVFH-UHFFFAOYSA-N 234.024 1.770 0 50 BDAA in-vitro C[C@H]1NC(=O)N(Cc2ccccn2)C(=O)[C@@H]1C 1615548529 NBUKUWXRTZERCK-RKDXNWHRSA-N 233.271 1.158 0 50 BDAA C[C@H](NCC[C@H]1CCOC1)[C@@H]1CCCO1 221697117 GJODFQKHKGPRBY-SRVKXCTJSA-N 213.321 1.570 0 50 BDAA Cn1cnc(I)c1 2382639 HUQSHNLGOKQVHA-UHFFFAOYSA-N 208.002 1.025 0 50 BDAA in-vitro Cc1ccc([C@H](N)[C@@H](O)C2CC2)cc1F 308998476 YHKHHRXILMHBRN-RYUDHWBXSA-N 209.264 1.905 0 50 BDAA O=C(O)C1(C(=O)N2CCC3(CCCC3)C2)CC1 118995836 YRZDAXLDGDSVKP-UHFFFAOYSA-N 237.299 1.644 0 50 BDAA CNC[C@@H]1CCN(c2noc(C(C)(C)C)n2)C1 643005521 FRRWCAYGKMWYEV-VIFPVBQESA-N 238.335 1.413 0 50 BDAA COc1cccc(OCCn2ccnn2)c1 128018010 JLFHLNAIGKRKAO-UHFFFAOYSA-N 219.244 1.366 0 50 BDAA C[C@H]1CN(c2ccc(C=O)cn2)C[C@@H](C)O1 12347665 QJKIFMOLBXODKC-AOOOYVTPSA-N 220.272 1.508 0 50 BDAA in-vitro Cc1ccnc(NC(=O)C(F)(F)F)c1 13208131 GEZOQJQUJIDVFJ-UHFFFAOYSA-N 204.151 1.891 0 50 BDAA Nc1c(C(=O)O)cnc2ccc(C(=O)O)cc12 14988285 XTDGQTISPFLAIB-UHFFFAOYSA-N 232.195 1.213 0 50 BDAA C[C@H]1NCCN(Cc2ccccc2)C1=O 15015309 RTJNLSJXASYVHM-SNVBAGLBSA-N 204.273 1.007 0 50 BDAA COc1ccc(C(=O)c2ncc[nH]2)cc1 16576869 IPWHMBBCSHYDJE-UHFFFAOYSA-N 202.213 1.649 0 50 BDAA CC(C)[C@@H]1CC[C@H](C)C[C@@H]1OB(O)O 169747109 GNMGRDDGGNNGPH-GUBZILKMSA-N 200.087 1.433 0 50 BDAA COc1ccc(CCNC(N)=S)cc1OC 4020805 UIALTAQYDZYYSG-UHFFFAOYSA-N 240.328 1.080 0 50 BDAA CN1CCC[C@@H](OC(=O)/C=C/c2ccco2)C1 4872421 WULPVMDCYDKLDW-NNNHXZLVSA-N 235.283 1.930 0 50 BDAA Nc1ccccc1C(=O)N1CCCCC1 134245 YJTQPHOSNYIGPC-UHFFFAOYSA-N 204.273 1.895 0 50 BDAA in-vitro COc1cc(N)c(C(=O)O)cc1Cl 2551040 VJLREPGGNOEDCE-UHFFFAOYSA-N 201.609 1.629 0 50 BDAA in-vitro CCOC(=O)CC(=O)C(Cl)(Cl)Cl 2584446 XGIRWPYENXRJMZ-UHFFFAOYSA-N 233.478 1.879 0 50 BDAA in-vitro CC1=NN(C2CSC2)C(=O)C12CCOCC2 1875281305 BWBPJPKIRVDHQS-UHFFFAOYSA-N 240.328 1.117 0 50 BDAA C/C=C/C=C/CNC(=O)C1CC(C(=O)O)C1 1875281401 SNYWIHFIRWNJNG-MQQKCMAXSA-N 223.272 1.346 0 50 BDAA C=CC(=O)N[C@@H]1c2ccccc2OC[C@@H]1OC 1875369140 SLCRYIDVFDHXNU-WCQYABFASA-N 233.267 1.437 0 50 BDAA C[C@@H]1COC[C@H]1Nc1cncc(-n2cccn2)n1 895906355 XKSVJQVIWIGWHH-NXEZZACHSA-N 245.286 1.109 0 50 BDAA C=CC(=O)N1CCC[C@]2(CCCO2)CC1 1776003503 UUMMNQMJZWEQMN-LBPRGKRZSA-N 209.289 1.734 0 50 BDAA CC(C)c1nnc(CN2CCCO[C@H](C)C2)o1 171240062 QBJMDJSHBBAURF-SNVBAGLBSA-N 239.319 1.804 0 50 BDAA CC(C)CCCSc1nc(N)nc(N)n1 309062151 WOSWZGUFQHFZEW-UHFFFAOYSA-N 227.337 1.564 0 50 BDAA CC(C)(C)C(C)(C)NC(=O)[C@H]1CNC(=O)C1 309420324 XVXMWHWEFQVOHZ-MRVPVSSYSA-N 226.320 1.063 0 50 BDAA COC(=O)c1cnc(N2CC[C@@H]3CCC[C@@H]32)nc1 408107224 MZXADTRIYISGSY-ONGXEEELSA-N 247.298 1.642 0 50 BDAA O[C@H]1C[C@@H]2CN(C[C@@H](O)c3ccccc3)C[C@@H]2C1 1775980909 LBNBOFMGNWMMSG-CBBWQLFWSA-N 247.338 1.423 0 50 BDAA C[C@@H]1CC[C@@H]2CN=C(N[C@H](C)c3ncco3)N2C1 2325801571 NTSHPMLVLACFPP-GMTAPVOTSA-N 248.330 1.795 0 50 BDAA COc1cc(OC)c2ccc(=O)oc2c1 57754 NXJCRELRQHZBQA-UHFFFAOYSA-N 206.197 1.810 0 50 BDAA aggregator,endogenous,in-man Cc1cccc(C)c1OC[C@H]1CNC(=O)O1 204069 KEDKHCGOOYEMOY-SNVBAGLBSA-N 221.256 1.791 0 50 BDAA O=C1CCCc2c1nn(-c1ccccc1)[n+]2[O-] 291816 YSJIJNJRJOXILV-UHFFFAOYSA-N 229.239 1.025 0 50 BDAA CS(=O)(=O)NCCSC1CCCCC1 2815293 ZEXYIQDMZGDURD-UHFFFAOYSA-N 237.390 1.602 0 50 BDAA Cc1cc(-c2nc(=O)n(C)[nH]2)ccc1F 2356134578 SPEZOSBKSCYSIZ-UHFFFAOYSA-N 207.208 1.223 0 50 BDAA CCN(CC(=O)O)C(=O)OC(C)(C)C 2567661 SPBIXXXFDSLALC-UHFFFAOYSA-N 203.238 1.328 0 50 BDAA CCOC(=O)C(=O)Nc1ccc(F)cc1 2577635 OUBZLXSQKQMFAH-UHFFFAOYSA-N 211.192 1.327 0 50 BDAA COC(=O)[C@H](C)Cn1cc(Cl)cn1 2731873 XHMHZEJLRGMALQ-ZCFIWIBFSA-N 202.641 1.346 0 50 BDAA COc1ccc(C)cc1-c1nnc(S)n1N 6708094 ZXZXHYUSXYAVQZ-UHFFFAOYSA-N 236.300 1.265 0 50 BDAA CCC(=O)Nc1cccc(C(=O)NC2CC2)c1 9113749 BLGVQVFGSRHNDV-UHFFFAOYSA-N 232.283 1.927 0 50 BDAA OC[C@@H]1CCCN(C[C@@H]2C[C@H]3C=C[C@H]2C3)C1 103522185 LMLBBEPKBYRPJB-CRWXNKLISA-N 221.344 1.903 0 50 BDAA Oc1ccc(CN2CCC[C@H](O)C2)cc1 22591683 ZLZNYSYKGWIHEA-LBPRGKRZSA-N 207.273 1.349 0 50 BDAA O=C1C[C@H]2CC[C@@H](CN1)N2C1CCSCC1 65456667 AUSRIMFAZLVZLZ-MNOVXSKESA-N 240.372 1.235 0 50 BDAA O=C(c1cc(Br)n[nH]1)N1CCC1 854296794 ZJQJTBURGBRDPL-UHFFFAOYSA-N 230.065 1.018 0 50 BDAA CC1(C)NCC[C@@H]1NCCNc1cccnc1 67725161 KXPYRLJNTZKEHN-LBPRGKRZSA-N 234.347 1.224 0 50 BDAA Cc1ccc(-c2noc(C(=O)O)n2)cc1 20269054 OMSRWAXHRVPMCC-UHFFFAOYSA-N 204.185 1.743 0 50 BDAA CCC(=O)N1CCN(C(=O)c2ccccc2)CC1 8819 DGOWDUFJCINDGI-UHFFFAOYSA-N 246.310 1.381 0 50 BDAA biogenic,in-vitro CN1CCN(C(=S)c2ccccc2O)CC1 2857214 HGDOXGJEZRIISD-UHFFFAOYSA-N 236.340 1.315 0 50 BDAA O=C1NCc2cc(Br)ccc21 40448503 WJNKJYJCWXMBNV-UHFFFAOYSA-N 212.046 1.693 0 50 BDAA CC(C)[C@@H]1CN(CCCC(=O)O)CCS1 174330523 VRRBDSPXSJUKDU-JTQLQIEISA-N 231.361 1.925 0 50 BDAA COC[C@@H]1CCN(Cc2cccc(C(=O)O)c2)C1 81070841 QDVPYLTXGMNDNC-GFCCVEGCSA-N 249.310 1.853 0 50 BDAA CCC1(CN)CN(C(=O)OC(C)(C)C)C1 95742727 UMIOUCAYFXZLSB-UHFFFAOYSA-N 214.309 1.592 0 50 BDAA CC[C@H](CO)N[C@@H]1C[C@H](C)N(C)C[C@H]1C 245204230 DIQREXVGAWIWBR-WRWGMCAJSA-N 214.353 1.076 0 50 BDAA COC(=O)c1cnc(C(F)(F)F)nc1C 259751397 UAWGOXCVYUUVHG-UHFFFAOYSA-N 220.150 1.590 0 50 BDAA O=C(NNc1ccncc1)c1ccccn1 180456701 ZFUYSSCFVCVTKJ-UHFFFAOYSA-N 214.228 1.234 0 50 BDAA COCC(=O)NC[C@@H]1CCN(C2CCCC2)C1 534637126 NDOHFZUNXBHXQM-NSHDSACASA-N 240.347 1.014 0 50 BDAA FC(F)(F)c1cncc(N2CCOCC2)c1 263624066 NCTMXSNNPDOKMR-UHFFFAOYSA-N 232.205 1.937 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@H](S(C)(=O)=O)C1 495781389 UYVZYVOPCCYVMA-QMMMGPOBSA-N 249.332 1.040 0 50 BDAA Cc1ccc([C@@H](C)NC(=O)c2ccn(C)n2)cn1 670462767 PBHZWXMGGASALU-SNVBAGLBSA-N 244.298 1.615 0 50 BDAA CCc1cnc(C)nc1N1CC[C@H](C(C)(C)O)C1 670438216 PBGWYKPGCBJRLJ-LBPRGKRZSA-N 249.358 1.945 0 50 BDAA Cc1ccc2n[nH]cc2c1[C@H]1CC[C@@H](N)CN1 757209914 GQLVZCFAUGOOJK-BXKDBHETSA-N 230.315 1.623 0 50 BDAA NC1(c2ccccc2C(F)(F)F)COC1 71792977 LZMUYHFIUDZHCS-UHFFFAOYSA-N 217.190 1.890 0 50 BDAA in-vitro CC1(C)[C@H]2CC[C@@]1(C)[C@@]1(C2)NC(=O)NC1=O 216127922 ZNLWSSZADRGRKU-BPTDKIDVSA-N 222.288 1.411 0 50 BDAA in-vitro COCc1csc(CNCc2cc[nH]n2)c1 657354316 NQPAMMMBOMJRPH-UHFFFAOYSA-N 237.328 1.907 0 50 BDAA COC1CCN(c2ncc(C(C)=O)c(C)n2)CC1 1704333394 ZHKVIHKZAZBSOU-UHFFFAOYSA-N 249.314 1.603 0 50 BDAA Fc1ccc(N[C@@H]2C[C@H]3CC[C@H]2O3)nc1 225477307 QGXJIAQMQDRCSM-OPRDCNLKSA-N 208.236 1.953 0 50 BDAA CCOC(=O)c1cncc(C(=O)OCC)c1 164436 PGGQCHVPWSXPSI-UHFFFAOYSA-N 223.228 1.435 0 50 BDAA in-vitro COC(=O)c1[nH]c2ccc(C)cc2c1N 300204 UMTRNZODNOATRF-UHFFFAOYSA-N 204.229 1.845 0 50 BDAA in-vitro Cc1ccc2c(c1)[C@@H](CC(=O)O)C(=O)N2 19093622 UUCMKMSXYMSZJV-MRVPVSSYSA-N 205.213 1.505 0 50 BDAA in-vitro CC(=O)c1ccc(NC(=O)/C=C/C(=O)O)cc1 97533 CWSPWHGWDJSNIB-VOTSOKGWSA-N 233.223 1.469 0 50 BDAA COc1ccc(Br)cc1CN 26514369 ODAOIEZTCKINBJ-UHFFFAOYSA-N 216.078 1.916 0 50 BDAA in-vitro Cc1ccc(C2=NNC(=O)CC2)c(C)c1 5793500 BRWUKWHXBFOYCF-UHFFFAOYSA-N 202.257 1.918 0 50 BDAA NC(=O)[C@H]1CC(=O)N(c2ccccc2Cl)C1 12404667 QBYMWCJELRJYJA-ZETCQYMHSA-N 238.674 1.178 0 50 BDAA CCC(=O)NCCOC(=O)Nc1ccncc1 13281348 XGSONOSAORKIBM-UHFFFAOYSA-N 237.259 1.156 0 50 BDAA CCOC(=O)c1ccc(CN2CCOCC2)cc1 164790085 SFKYRKQVZFJTCV-UHFFFAOYSA-N 249.310 1.696 0 50 BDAA COC(=O)/C=C/c1ccc(O)c(OC)c1 1621053 AUJXJFHANFIVKH-GQCTYLIASA-N 208.213 1.587 0 50 BDAA biogenic,in-vitro C[C@@H]1C(=O)OCN1C(=O)OCc1ccccc1 1610783 RPPNACKXIUVYEF-SECBINFHSA-N 235.239 1.528 0 50 BDAA in-vitro N[C@@H](CCC(=O)OC1CCCCC1)C(=O)O 2526300 JSYMWKYNCWQUOY-VIFPVBQESA-N 229.276 1.054 0 50 BDAA in-vitro CCCC(=O)OCCOC(=O)CCC 2522814 SFTRWCBAYKQWCS-UHFFFAOYSA-N 202.250 1.673 0 50 BDAA in-vitro COC(=O)[C@H](C)Oc1ccc(F)cc1F 6763251 OAAVRCUDXMSPGR-LURJTMIESA-N 216.183 1.905 0 50 BDAA COC(=O)c1cc(-c2cccs2)nc(O)n1 33494265 ZGFAUIBJHAQOSL-UHFFFAOYSA-N 236.252 1.697 0 50 BDAA in-vitro C=CC(=O)N1CC2(CCC2)[C@H]2COC[C@@H]21 863970810 UQJJGKQGMNXHNW-UWVGGRQHSA-N 207.273 1.200 0 50 BDAA C=CC(=O)NCCN1Cc2ccccc2C1 1262555809 JOMVZMHZAXAOHB-UHFFFAOYSA-N 216.284 1.304 0 50 BDAA C=CC(=O)N1CCC2(CC1)C[C@]2(Cl)C(=O)O 1857786830 FEPGKVPDHJPYQL-NSHDSACASA-N 243.690 1.247 0 50 BDAA CN[C@@H]1CCCN(Cc2ccccc2)C1 36904503 XYFAEHZVQWTOPH-CYBMUJFWSA-N 204.317 1.870 0 50 BDAA in-vitro CCc1cnc(CN(C)[C@@H](C)C(=O)O)s1 237043963 KJRSOBNTRKAWIM-ZETCQYMHSA-N 228.317 1.610 0 50 BDAA O[C@@H]1CCCN(c2ncccc2F)CC1 336381727 XYQLLTLZNGEVFJ-SECBINFHSA-N 210.252 1.572 0 50 BDAA COC(=O)c1ccc(N2CC[C@H](CCN)C2)nc1 900375404 KRAJHYCKXKJDCU-JTQLQIEISA-N 249.314 1.043 0 50 BDAA Cc1nnc(-c2ccc(Cl)cc2)c(NN)n1 333393 ISCMAVLAVGZMAJ-UHFFFAOYSA-N 235.678 1.786 0 50 BDAA O=C(O)c1cc(N2CCCCC2=O)ccn1 2325712153 XRWXFYPPHZMAEO-UHFFFAOYSA-N 220.228 1.297 0 50 BDAA CC(=O)Nc1nnc(-c2ccncc2)s1 67916 SKPUYTVKMWBTBK-UHFFFAOYSA-N 220.257 1.559 0 50 BDAA Nc1nonc1-c1nc2ccccc2[nH]1 172047 QEPDSNAEMKSMGN-UHFFFAOYSA-N 201.189 1.195 0 50 BDAA Cc1cccc(OC[C@H](O)Cn2ccnc2C)c1 177607 VQPWOYBOPXVVDI-CYBMUJFWSA-N 246.310 1.940 0 50 BDAA Cc1cccc(OC[C@@H](O)CN2CCCC2)c1 280058 FOJUPLVVORCPSM-ZDUSSCGKSA-N 235.327 1.831 0 50 BDAA CCCc1nc2ccccc2n1CCO 314194 OPWUAUVSVQXJSX-UHFFFAOYSA-N 204.273 1.981 0 50 BDAA COCCNC(=O)NC1CCCCC1 2022120 XIFNXDWFPZYWKD-UHFFFAOYSA-N 200.282 1.265 0 50 BDAA COc1nccn2c(-c3cc[nH]n3)cnc12 2356143285 BLBLXFJWYBQHPR-UHFFFAOYSA-N 215.216 1.128 0 50 BDAA CC[C@H]1COCc2nnc(-c3ncoc3C)n21 2356169274 OIPWJGQODVAQPF-QMMMGPOBSA-N 234.259 1.723 0 50 BDAA CSc1ccccc1C(=O)NCCN(C)C 6701364 JKVLKRWNGHCGML-UHFFFAOYSA-N 238.356 1.700 0 50 BDAA O=C(O)c1cn(Cc2ccc(Cl)cc2)nn1 50213480 FSQWJZLVTKZYHB-UHFFFAOYSA-N 237.646 1.678 0 50 BDAA OC1(CCN[C@H]2CCCOCC2)CCOCC1 329181468 OFHIZSWATPQBBD-LBPRGKRZSA-N 243.347 1.077 0 50 BDAA COc1cccc2c1[C@H](O)N(C(C)(C)C)C2=O 65337205 HMCZLBSINNXAJN-LBPRGKRZSA-N 235.283 1.940 0 50 BDAA in-vitro CCc1oc(C(=O)N2C[C@@H](O)C3(CC3)C2)cc1C 336110847 PLMGJHZLOLCUAJ-GFCCVEGCSA-N 249.310 1.747 0 50 BDAA CCOC(=O)[C@H]1Cc2ccccc2CN1 34797574 RGHMPTHWVVRXHW-LLVKDONJSA-N 205.257 1.264 0 50 BDAA O=C1CNC(=S)N1c1cccc(Cl)c1 3440594 OQIMHAMJYXODDN-UHFFFAOYSA-N 226.688 1.561 0 50 BDAA in-vitro CCN[C@@H](CC)C(=O)c1ccc2c(c1)OCO2 71545418 YERSNXHEOIYEGX-JTQLQIEISA-N 235.283 1.986 0 50 BDAA in-vitro COCCC(=O)N1CC[C@H](C)C(F)(F)C1 336430644 WBVMPALPFHOVAM-QMMMGPOBSA-N 221.247 1.527 0 50 BDAA CC(=O)C[C@@H](C)NC(=O)c1oc(C)cc1C 128962675 NZLVRBRDPRQSHR-MRVPVSSYSA-N 223.272 1.994 0 50 BDAA Cc1ccc([C@@]2(O)CCCNC2)c(C)c1 71509800 XJVGUVMWEBRHCK-CYBMUJFWSA-N 205.301 1.874 0 50 BDAA C[C@@H]1CC(=O)N(Cc2nccs2)C1=O 134728299 LWYQXTCWYTTYKZ-ZCFIWIBFSA-N 210.258 1.038 0 50 BDAA C[C@H]1CSCCN1C(=O)[C@H]1CC1(F)F 336205181 KNLOYHITRGKBLZ-NKWVEPMBSA-N 221.272 1.606 0 50 BDAA Cn1ccc(C(=O)N2CCC[C@H]2CF)c1 294024096 JPDPTIJDNCYRCR-JTQLQIEISA-N 210.252 1.599 0 50 BDAA Nc1nc2c(Br)cccc2c(=O)[nH]1 98180018 KBQNPSNPMMVEHM-UHFFFAOYSA-N 240.060 1.268 0 50 BDAA CCC[C@H]1CN(Cc2cnc(C)cn2)C[C@@H]1N 91663137 OPXYZTDVJZBSOB-AAEUAGOBSA-N 234.347 1.344 0 50 BDAA COC(=O)c1nc(Cl)cnc1Cl 95093340 NDAHCKUUSAIJBB-UHFFFAOYSA-N 207.016 1.570 0 50 BDAA COC(=O)[C@H](C)n1cc(Br)c(C)n1 242750336 ZMDRULBSMNFNMN-LURJTMIESA-N 247.092 1.688 0 50 BDAA Cn1ccc(C(=O)NCC2CC(F)(F)C2)c1 298242716 JEASPKQZMFZQDW-UHFFFAOYSA-N 228.242 1.800 0 50 BDAA Cc1cccc([C@@H](C)NC(=O)COC(C)C)n1 534663291 WAGOTNCXHHYYEK-LLVKDONJSA-N 236.315 1.992 0 50 BDAA CSCCCCC(=O)NCCCC(=O)O 261538392 XXZLJVKCJNJBMR-UHFFFAOYSA-N 233.333 1.501 0 50 BDAA Cc1ccc([C@@H](C)NC(=O)CN(C)C)cn1 823676251 JXTAGKRXYVKWHI-SNVBAGLBSA-N 221.304 1.129 0 50 BDAA CCOC(=O)C1CC2(C1)CC(C(=O)OCC)C2 72194319 GNJWXXQQMIJNDT-UHFFFAOYSA-N 240.299 1.919 0 50 BDAA in-vitro C[C@H](NC(=O)OC(C)(C)C)C(=O)NC(C)(C)C 43931191 YFJVSEQFUIKLML-QMMMGPOBSA-N 244.335 1.814 0 50 BDAA in-vitro CN1[C@H]2CC[C@H]1CN(C(=O)c1ccoc1)CC2 245459815 VMTWDCWEZAGYNZ-RYUDHWBXSA-N 234.299 1.588 0 50 BDAA C[C@H]1CCN(C(=O)OC(C)(C)C)CC1=O 84248946 SOJRRCWSZXYEQN-QMMMGPOBSA-N 213.277 1.832 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CC[C@]2(CCO2)C1 62725526 PRHMPBQWFJKGJW-NSHDSACASA-N 213.277 1.786 0 50 BDAA in-vitro C=CC(=O)N[C@@H]1[C@H]2CCO[C@@H]2C12CCCC2 712915636 OBDZCINNGONIBK-JLLWLGSASA-N 221.300 1.636 0 50 BDAA CS(=O)(=O)Nc1cncc(Cl)c1Cl 195568287 NURKXJAMKQXUOY-UHFFFAOYSA-N 241.099 1.760 0 50 BDAA N[C@H](CC1CCC(F)(F)CC1)C(=O)O 725626147 LXHJNUVCXGOEQF-SSDOTTSWSA-N 207.220 1.614 0 50 BDAA O=C(c1ncc[nH]1)N1CCC[C@@H](C(F)(F)F)C1 585100374 VCLVRARIDAKKCS-SSDOTTSWSA-N 247.220 1.824 0 50 BDAA C=CC(=O)Nc1cc(OC)cc(OC)c1 455096 WOPYVIUYYYYHTG-UHFFFAOYSA-N 207.229 1.828 0 50 BDAA CC(C)(C)CN(C(=O)O)[C@@H]1CCNC1 143735350 YCXFUZJKLRMMRI-MRVPVSSYSA-N 200.282 1.374 0 50 BDAA OC[C@@H]1C[C@H](F)CN1Cc1ncc(C2CC2)o1 346364368 AZRJVXXFQCJPLX-UWVGGRQHSA-N 240.278 1.457 0 50 BDAA O=C(NCc1cccnc1)c1ccnn1C1CC1 1875270672 KFQGRKVWGTYXLA-UHFFFAOYSA-N 242.282 1.543 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2CCC(=O)[C@H]2C1 22015582 MZQZNAQWIOWKSR-BDAKNGLRSA-N 225.288 1.832 0 50 BDAA in-vitro CC(C)Cn1c(S)nnc1C[C@H](C)O 5833483 HYKJKJHECJKGRH-ZETCQYMHSA-N 215.322 1.146 0 50 BDAA CC[C@@H](C)C12CN3CCN(CC(C)(C3)[C@@H]1O)C2 19359284 UDVYIQVABLPQMT-KBHBFKLGSA-N 238.375 1.031 0 50 BDAA CSc1ccccc1N1CCNCC1 2390002 RXJURXTXLCOIDY-UHFFFAOYSA-N 208.330 1.818 0 50 BDAA in-vitro CCOC(=O)c1sc(S)nc1C 5014251 OHKNSXMQSNDXAI-UHFFFAOYSA-N 203.288 1.917 0 50 BDAA in-vitro Oc1ncnc(C(F)(F)F)c1Br 11804406 GUMRBYBFTLXIKZ-UHFFFAOYSA-N 242.982 1.964 0 50 BDAA in-vitro O=C(O)C1([C@H]2CCCCO2)CCOCC1 585138670 CESDUJUNWKCURN-SECBINFHSA-N 214.261 1.437 0 50 BDAA O=C(O)c1ccc(CN2CCC(CO)CC2)cc1 36379608 JTDPUECZOFOMOS-UHFFFAOYSA-N 249.310 1.589 0 50 BDAA in-vitro N=c1[nH]c(-c2ccc(C(F)(F)F)cn2)no1 1857780860 WFPPBMXTRPDUPV-UHFFFAOYSA-N 230.149 1.563 0 50 BDAA Cc1nc(Cl)c(C(N)=O)c2c1CCC2 1857784397 UFNMAFPMPVCLGT-UHFFFAOYSA-N 210.664 1.631 0 50 BDAA CCC(CC)C(=O)N(CCO)C1CCC1 228472777 YOOOWHWJMPFSIB-UHFFFAOYSA-N 213.321 1.796 0 50 BDAA O[C@@H]1CCC[C@H]1Nc1nccc(C(F)(F)F)n1 265594203 QBGUUFVZCHJHPR-RNFRBKRXSA-N 247.220 1.821 0 50 BDAA c1cc2ccc(N3CCNCC3)cc2cn1 26896005 NDFDIGKFIOTRPZ-UHFFFAOYSA-N 213.284 1.644 0 50 BDAA in-vitro O=C(O)[C@H](c1cccc(F)c1)n1cccn1 2325712149 XFNYXIUZPYICDP-JTQLQIEISA-N 220.203 1.696 0 50 BDAA OC1CCN(Cc2ccc(F)c(F)c2)CC1 199366 ZNRZNNIULMAGGD-UHFFFAOYSA-N 227.254 1.922 0 50 BDAA OC1CCN(Cc2ccc(F)cc2F)CC1 202266 OOHWQQRRJBOFKI-UHFFFAOYSA-N 227.254 1.922 0 50 BDAA CCOc1ccc2c(c1)nc(NCCO)n2CC 2472484 ROBVISUXNRSROP-UHFFFAOYSA-N 249.314 1.859 0 50 BDAA N[C@@H](C(=O)O)c1ccc(F)c(Br)c1 3676825 MDZOSIXTARMDBU-SSDOTTSWSA-N 248.051 1.673 0 50 BDAA CN(C)CCCNC[C@@H]1COC2(CCCC2)O1 4184640 OPZKYVKFRACHIC-GFCCVEGCSA-N 242.363 1.213 0 50 BDAA O=C(O)[C@@H]1CCCN(Cc2ccco2)C1 4503344 WFDYISHJAUCVRQ-SECBINFHSA-N 209.245 1.576 0 50 BDAA O=C1Nc2ccc(Cl)cc2C12OCCCO2 4744611 YKDCEDSHOJCCFF-UHFFFAOYSA-N 239.658 1.882 0 50 BDAA O=C(O)[C@H]1CCCN1c1ccc(Cl)nn1 4778723 GRMDAHGBUDZQMP-ZCFIWIBFSA-N 227.651 1.183 0 50 BDAA CCOCCC(=O)NCCc1ccccc1 4828592 QYBHPXOVPXIOFI-UHFFFAOYSA-N 221.300 1.772 0 50 BDAA CCOC(=O)[C@@H]1[C@H]2CN(Cc3ccccc3)C[C@H]21 103525779 YUKFHBYDDJRSIY-WDNDVIMCSA-N 245.322 1.928 0 50 BDAA c1cc2c(cc1CNCC1CCNCC1)OCO2 10434626 NPPFYQFYFOYZMS-UHFFFAOYSA-N 248.326 1.505 0 50 BDAA CCOC(=O)c1ncc(Br)cn1 40448265 CZQFHUXIWZYQGP-UHFFFAOYSA-N 231.049 1.416 0 50 BDAA in-vitro FC(F)(F)[C@@H]1CC[C@@H](C2CCNCC2)CN1 309326226 RJJCPNKPXDBUBE-ZJUUUORDSA-N 236.281 1.917 0 50 BDAA CCOC(=O)C[C@@H]1Nc2ccccc2NC1=O 39409958 OKGZZFZBNJHEJD-JTQLQIEISA-N 234.255 1.372 0 50 BDAA CN(C)c1ncccc1-c1ccc2nccn2n1 1875247589 LWNHGUUCMCWJOY-UHFFFAOYSA-N 239.282 1.857 0 50 BDAA CCSCCN[C@@H](C(=O)OC)C1CC1 170607221 ZFHDKFFSFNIQJT-SECBINFHSA-N 217.334 1.281 0 50 BDAA CC1(C(=O)O)CN(C(=O)[C@@H]2CC=CCC2)C1 399303477 YDZJFNVUMLDAMF-SECBINFHSA-N 223.272 1.276 0 50 BDAA O=C([C@@H]1CC12CCCC2)N1CC2(CCOC2)C1 334430010 USSLYNWFTOEPJU-NSHDSACASA-N 235.327 1.816 0 50 BDAA C[C@H](NC(=O)[C@@H]1CCSC1)C(C)(F)F 334685060 NJFTUEBDYOMZJN-NKWVEPMBSA-N 223.288 1.899 0 50 BDAA C[C@H]1CCN(Cc2cncn2C)CC1(F)F 334852765 ZSBZIMGQUYOPGR-VIFPVBQESA-N 229.274 1.897 0 50 BDAA COC[C@@H](C)SCc1nsc(N(C)C)n1 131283648 YTRUSZRVXXOKMU-SSDOTTSWSA-N 247.389 1.872 0 50 BDAA CCc1oc(C(=O)N2C[C@H](O)C3(CC3)C2)cc1C 336110848 PLMGJHZLOLCUAJ-LBPRGKRZSA-N 249.310 1.747 0 50 BDAA CCn1nccc1CNC1CCC(O)CC1 159875571 OQXDCDLWBAOPKT-UHFFFAOYSA-N 223.320 1.296 0 50 BDAA Cc1nc2c([nH]1)CN(C(=O)[C@]1(C)CCCO1)CC2 426489591 HPKZXPUTACKGFR-ZDUSSCGKSA-N 249.314 1.172 0 50 BDAA Cc1nc(CNC(=O)[C@H]2CC2(C)C)n(C)c1C 426588773 AYELSDSMFATAHW-SNVBAGLBSA-N 235.331 1.699 0 50 BDAA c1cn(Cc2cscn2)c([C@@H]2CCCNC2)n1 96032254 FMVLRUKPJYLFKK-SNVBAGLBSA-N 248.355 1.855 0 50 BDAA Cc1nc(CN(C)[C@@H](C)Cc2cnccn2)c[nH]1 97522545 KVGVCBCYLZXBEV-JTQLQIEISA-N 245.330 1.571 0 50 BDAA CS(=O)(=O)c1ccc2ncccc2c1 399973 AUXTUJFKCPIINH-UHFFFAOYSA-N 207.254 1.638 0 50 BDAA in-vitro CC(C)(C)[C@@H](CO)NCc1nccn1C(F)F 180626700 ULXJGTWEXDTWMC-MRVPVSSYSA-N 247.289 1.775 0 50 BDAA O=C(c1ccsn1)N1CCC(CF)CC1 295724848 KZYMMKXQBXVTPQ-UHFFFAOYSA-N 228.292 1.965 0 50 BDAA CCN[C@@H](C)C(=O)c1cccc2c1OCO2 299817278 QJADLMNXVWSLDV-QMMMGPOBSA-N 221.256 1.596 0 50 BDAA in-vitro CN1[C@H]2CC[C@H]1CC(O)([C@H](N)C1CCC1)C2 958528439 OXIKNIGFARPQMF-SDDRHHMPSA-N 224.348 1.102 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@]2(CC(=O)CO2)C1 72194286 PBIPOVUIKARFCM-LBPRGKRZSA-N 241.287 1.355 0 50 BDAA in-vitro OC[C@@H]1CN(Cc2ccccc2)CC[C@H]1F 72267119 VUSIMSUGLBODCD-QWHCGFSZSA-N 223.291 1.839 0 50 BDAA in-vitro Cn1cnc(-c2ccc(O[C@H]3CCOC3)cc2)n1 671617257 OLNOOBURVAMCER-LBPRGKRZSA-N 245.282 1.650 0 50 BDAA CC(C)c1cc(N(C)Cc2ncc[nH]2)ncn1 683190896 QZYFDSGBPOAACU-UHFFFAOYSA-N 231.303 1.960 0 50 BDAA CCN1CCC(NC(=O)OC(C)(C)C)CC1 39102813 JUOXFFYHDMNFHE-UHFFFAOYSA-N 228.336 1.995 0 50 BDAA in-vitro Cn1c(NC(=O)C2CCCCC2)nccc1=O 1616031393 XJDLEVHKRCBASE-UHFFFAOYSA-N 235.287 1.299 0 50 BDAA COC[C@@H]1CCCN1Cc1cc(OC)ccn1 154490584 FULBXCLNQSXIQA-LBPRGKRZSA-N 236.315 1.701 0 50 BDAA Cc1cc(C)nc(NCc2cnn(C)c2C)n1 230145320 OGDVEDXGRUOTLS-UHFFFAOYSA-N 231.303 1.747 0 50 BDAA O=C(O)COc1ccc2c(c1)NC(=O)CC2 11730305 ZGGNYKQEJXPJLF-UHFFFAOYSA-N 221.212 1.035 0 50 BDAA CCCNC(=O)c1nc2ccccc2c(=O)[nH]1 16649931 XVLNDVWLKQGGOK-UHFFFAOYSA-N 231.255 1.063 0 50 BDAA O=C1NCCC[C@H]1C(F)(F)C(F)(F)F 1857782924 DCLKQCPGHPZWEA-SCSAIBSYSA-N 217.137 1.710 0 50 BDAA C=CC(=O)N1CCCc2c(C(N)=O)cccc21 888098622 LYLLPJAPXTWXAU-UHFFFAOYSA-N 230.267 1.251 0 50 BDAA Cc1nc(C(=O)NC2CCCCCC2)nn1C 1776006042 LWJZVJMIKJAHLV-UHFFFAOYSA-N 236.319 1.576 0 50 BDAA COCc1cn(-c2ccc3nc(C)[nH]c3c2)nn1 899692351 FRCBPRZGCYXOTQ-UHFFFAOYSA-N 243.270 1.598 0 50 BDAA Cc1cc(CNc2ncccc2C(N)=O)ccn1 32551005 HTBLHYJNJLIOLO-UHFFFAOYSA-N 242.282 1.496 0 50 BDAA CC(=O)N(Cc1csc(C)n1)[C@@H](C)C(=O)O 309341507 KKHZEPSDWBZYFF-LURJTMIESA-N 242.300 1.273 0 50 BDAA CC[C@@]1(O)CCN(C(=O)CC(C)(F)F)C1 334915527 QPAXGXSLSHSROE-SNVBAGLBSA-N 221.247 1.405 0 50 BDAA O[C@H]1CSc2nc3ccccc3n2C1 115701 BLOJMWLHCBDQHM-SSDOTTSWSA-N 206.270 1.503 0 50 BDAA CC(C)(C)NS(=O)(=O)Nc1ccccn1 191437 MJNGXQHBPRPQDM-UHFFFAOYSA-N 229.305 1.126 0 50 BDAA CC(=O)Oc1ccc(CCC(=O)O)cc1 398684 YQPHNMWXZLUIJX-UHFFFAOYSA-N 208.213 1.629 0 50 BDAA in-vitro O[C@@H](Cn1ccnc1Cl)c1ccncc1 1514448 LIAAOOFVDDDVLP-VIFPVBQESA-N 223.663 1.665 0 50 BDAA CCCn1nccc1Nc1nccc(OC)n1 2356157722 NZERJUQPUQGNRB-UHFFFAOYSA-N 233.275 1.835 0 50 BDAA COCCNC(=O)[C@@H](C)Oc1ccccc1 2730427 XOUYAXTXWOMUPW-SNVBAGLBSA-N 223.272 1.217 0 50 BDAA CS(=O)(=O)c1ccc(CSC(=N)N)cc1 4973072 CJIMZXPXMYGSNV-UHFFFAOYSA-N 244.341 1.217 0 50 BDAA Cc1ccsc1C(=O)N[C@@H]1CCSC1=O 6861323 QPPCYSXSJQMBAV-SSDOTTSWSA-N 241.337 1.818 0 50 BDAA CC(=O)NC(C)(C)c1noc(C(C)(C)F)n1 132562881 FBGMYRWXPZMXEK-UHFFFAOYSA-N 229.255 1.645 0 50 BDAA Cc1nc(NCC[C@H](C)F)cc2nncn12 413300242 PPUUXXHYNXBJHI-ZETCQYMHSA-N 223.255 1.593 0 50 BDAA COc1cc(C(=O)O)c(F)c(F)c1F 40448428 CGMSFYATZQKRJY-UHFFFAOYSA-N 206.119 1.811 0 50 BDAA in-vitro c1cn([C@@H]2C[C@@H]3CC[C@H]2O3)c(-c2cnc[nH]2)n1 1875245144 LWUZGMOOUVQUNU-JMJZKYOTSA-N 230.271 1.766 0 50 BDAA CCCCC(=O)NCC[C@H]1CN(C)CCO1 67871448 CMFSKACXRPVAPI-NSHDSACASA-N 228.336 1.014 0 50 BDAA CN(C)C(=O)c1ccc(OC[C@H]2CCCO2)cc1 20117267 UBLZDMMUPBJLFE-CYBMUJFWSA-N 249.310 1.946 0 50 BDAA CN(C[C@H](O)CO)C(=O)[C@@H]1CCCC(C)(C)C1 408215702 DXRVISYEWFFYCD-MNOVXSKESA-N 243.347 1.014 0 50 BDAA CC1(C)O[C@H]2CO[C@H]3OC(C)(C)O[C@@H]3[C@H]2O1 35994151 PITVFGWVJISGEN-MAUMQABQSA-N 230.260 1.014 0 50 BDAA C[C@@H]1C[C@H](O)CCN1C(=O)OC(C)(C)C 39109652 RCXJVQLRZJXWNM-RKDXNWHRSA-N 215.293 1.767 0 50 BDAA O[C@@]12Oc3ccccc3C=C1N1CCC2CC1 52855 XGGQLPQFCCSUJG-AWEZNQCLSA-N 229.279 1.834 0 50 BDAA biogenic C[C@H]1CN(C(=O)OCc2ccccc2)C[C@H]1CO 35570907 MRQXTCAWNGPCMI-AAEUAGOBSA-N 249.310 1.883 0 50 BDAA Cn1c2c(c3cc(F)ccc31)CNCC2 35972014 ITSCINOQOBTTPE-UHFFFAOYSA-N 204.248 1.963 0 50 BDAA CO[C@H]1C[C@@H](C(=N)O)N(C2CCCC2)C1 334201110 NTAAORVSHPGGQO-UWVGGRQHSA-N 212.293 1.554 0 50 BDAA CCO[P@@](C)(=O)CN1CCC[C@@H]1C(=O)OC 71929043 UUYDLJWVHSYLDB-JDNHERCYSA-N 249.247 1.526 0 50 BDAA Cc1cnc(Cn2cnc3sccc3c2=O)o1 357997191 ZCHYPGLRFFHVOU-UHFFFAOYSA-N 247.279 1.803 0 50 BDAA COc1ccnc(N2Cc3ccccc3CO2)n1 367934562 IXNAFULVSRZTLQ-UHFFFAOYSA-N 243.266 1.937 0 50 BDAA C[C@@]1(C(=O)N2CCCc3n[nH]cc32)C[C@@H]1F 335508725 AKTXQZYTHJGAJL-GXSJLCMTSA-N 223.251 1.437 0 50 BDAA Cc1co[nH]c1=NC(=O)[C@@H](C)C(F)(F)F 335698189 JSLJRCPGSCVWIE-RXMQYKEDSA-N 222.166 1.542 0 50 BDAA COC(C)(C)C(=O)N1C[C@@H](C)[C@H](C(=N)O)C1 335940451 KBEKXMLGVZVPPA-HTQZYQBOSA-N 228.292 1.041 0 50 BDAA CCC[C@@H]1CN(c2cnccn2)C[C@H]1NC(C)=O 82166282 CPQUBDBKSJKRGQ-VXGBXAGGSA-N 248.330 1.218 0 50 BDAA CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1[C@H](N)CC2 83050268 LJSMXQVRQBFKNF-AEJSXWLSSA-N 226.320 1.876 0 50 BDAA COC(=O)[C@H]1CSC2(CCCC2)N1 95221289 CEHTUQBCPXHMGP-SSDOTTSWSA-N 201.291 1.135 0 50 BDAA COC(=O)c1c(C(F)(F)F)ccnc1O 238333879 YWYLKOOUXZUBQC-UHFFFAOYSA-N 221.134 1.593 0 50 BDAA O=C(NCCCCc1ccccc1)N1CC(O)C1 426501725 GKCBNRXLRAZMMF-UHFFFAOYSA-N 248.326 1.395 0 50 BDAA C[C@H]1CN(Cc2nccn2C)CCC1(F)F 289957648 WKSGWZBTGDKYDF-VIFPVBQESA-N 229.274 1.897 0 50 BDAA CC[C@H](C)NC(=O)[C@H]1CC=CC[C@H]1C(=O)O 242495191 FYTSGHDTYDVNGZ-LPEHRKFASA-N 225.288 1.568 0 50 BDAA Cc1cccc(-n2cnc(C(=O)O)c2)n1 1392884 JPPXNBWJJKUHGM-UHFFFAOYSA-N 203.201 1.274 0 50 BDAA in-vitro C[C@@H](C(=O)NC[C@@]1(C)CCC(=O)N1)C1CCC1 331618650 QSJGCFDTPLYGPG-NOZJJQNGSA-N 238.331 1.208 0 50 BDAA C[C@@H]1CCCC[C@H]1OCC(=O)N(C)CC(=O)O 237389788 RLAFDPNQCYDNGV-NXEZZACHSA-N 243.303 1.125 0 50 BDAA CC1(C)CC([C@H](F)C(=O)O)CC(C)(C)N1 685951359 IJCDGDSMMWGPRX-QMMMGPOBSA-N 217.284 1.966 0 50 BDAA CCN(CC)C(=O)[C@@H](N)c1ccccc1 57214394 KPELKXJLJANTNR-NSHDSACASA-N 206.289 1.555 0 50 BDAA in-vitro CCC1(NS(=O)(=O)C2(COC)CC2)CCC1 408461956 XFRQIVPGVFBMJF-UHFFFAOYSA-N 247.360 1.418 0 50 BDAA Cc1nc(S[C@@H]2CCOC2)nc(O)c1C 408468837 OHHWNEFULHUJKD-MRVPVSSYSA-N 226.301 1.680 0 50 BDAA CCc1nc([C@H](C)NC[C@H](O)CF)cs1 1875275248 JXVDZMMCLREDFP-JGVFFNPUSA-N 232.324 1.687 0 50 BDAA O=C(O)CSc1nnc(-c2cccnc2)o1 925477 IEDZUKIJAFKMSJ-UHFFFAOYSA-N 237.240 1.308 0 50 BDAA Cc1ccc2oc(N)c(C=O)c(=O)c2c1 1390924 ZUOLPKRXZRWAFV-UHFFFAOYSA-N 203.197 1.496 0 50 BDAA biogenic,in-vitro COC(=O)c1sc(N)nc1C(C)(C)C 1402795 HOTBDFJALOEEMH-UHFFFAOYSA-N 214.290 1.809 0 50 BDAA in-vitro COc1nc(Br)ccc1N 34781171 HSVYYOLSYNEVSP-UHFFFAOYSA-N 203.039 1.435 0 50 BDAA in-vitro CO[C@@H]1C[C@H](c2ncc[nH]2)N(Cc2cc[nH]c2)C1 888079288 SVTBKMFWFKGCCT-VXGBXAGGSA-N 246.314 1.700 0 50 BDAA COC(=O)c1nsnc1Br 40166202 HJPUHNZGOZGRMJ-UHFFFAOYSA-N 223.051 1.087 0 50 BDAA in-vitro C[C@@H](C(=O)O)N1C[C@@H](C)O[C@H](c2ccccc2)C1 265219977 GLXBRWPDXDALMM-MDZLAQPJSA-N 249.310 1.922 0 50 BDAA CC1(C)C[C@@H]1Nc1cc(N2CCOCC2)ncn1 277494256 QSMBUWKQLUOVNE-JTQLQIEISA-N 248.330 1.524 0 50 BDAA CC(C)CCN[C@H]1CCC(=O)NC12CCC2 309627187 QJXCBRZVIHKYSP-NSHDSACASA-N 224.348 1.823 0 50 BDAA c1nc(CCNC2CCC3(CC2)CC3)n[nH]1 328604125 IJCBPSAYRGPIPI-UHFFFAOYSA-N 220.320 1.660 0 50 BDAA C[C@H]1[C@H](O)CCCN1Cc1ccncc1F 336218273 TTXBNQREWZQEKK-JOYOIKCWSA-N 224.279 1.566 0 50 BDAA COC(C)(C)CCNC(=O)c1ccc(O)nc1 584884059 HAFIPHSLMPOFAG-UHFFFAOYSA-N 238.287 1.332 0 50 BDAA Nc1ccccc1C(=O)OC1CSC1 38026 POPSGZNVORLEIA-UHFFFAOYSA-N 209.270 1.541 0 50 BDAA COC(=O)[C@H]1O[C@@H]1c1ccc(OC)cc1 120415 CVZUMGUZDAWOGA-ZJUUUORDSA-N 208.213 1.308 0 50 BDAA NC(=S)NC1=NN(c2ccccc2)CC1 273272 NKXBQYSIXYUFTB-UHFFFAOYSA-N 220.301 1.043 0 50 BDAA CC(=O)c1ccc(NC(=O)c2cnccn2)cc1 311799 OVTZIBIWFJTBRU-UHFFFAOYSA-N 241.250 1.932 0 50 BDAA Cc1ccc(OCCCNCCO)c(C)c1 2901275 SAFXJMBTTCBXEI-UHFFFAOYSA-N 223.316 1.654 0 50 BDAA Nc1cc(Br)cc(C2=NCCN2)c1 4014183 NOYAHNDILIKKDH-UHFFFAOYSA-N 240.104 1.381 0 50 BDAA CC(C)CNC(=O)C[C@@H]1CCC(=O)[C@@H]1C 225412403 STFSBJXUACXSBF-ZJUUUORDSA-N 211.305 1.764 0 50 BDAA Cc1cc(=O)n2nc(Cc3ccccc3)nc2[nH]1 101203053 RFLFDVURFLLSJG-UHFFFAOYSA-N 240.266 1.317 0 50 BDAA Cc1ccccc1-n1c(S)nc(O)cc1=O 100304744 RNAKMMRUYJMNNT-UHFFFAOYSA-N 234.280 1.535 0 50 BDAA c1nncn1C[C@@H]1CCCN2CCCC[C@H]12 65495451 RULBDTPEOJIPDF-NWDGAFQWSA-N 220.320 1.543 0 50 BDAA CCOC(=O)[C@H](c1ccccc1)N1CCCC1=O 66324190 NJOPOWZATJTRJE-ZDUSSCGKSA-N 247.294 1.913 0 50 BDAA Cc1c(C(=O)O)oc(=O)c2ccccc12 39218876 PDPBEHRWSYREIE-UHFFFAOYSA-N 204.181 1.800 0 50 BDAA Cn1ccc(CNC(=O)C2CC(F)(F)C2)c1 334616522 HCZKDOOUJFOBNH-UHFFFAOYSA-N 228.242 1.687 0 50 BDAA OC[C@@]1(F)CCCN(CC2CCC2)C1 334890791 NKQZUJIJOTVIRH-LLVKDONJSA-N 201.285 1.583 0 50 BDAA COCCC1(CNC(=O)[C@H]2CCCCN2)CC1 234818718 NIWLMKPGRXTISO-LLVKDONJSA-N 240.347 1.061 0 50 BDAA O=c1ccncn1C[C@H]1Cc2ccccc2O1 125303559 GBHQGRMQABMKRU-LLVKDONJSA-N 228.251 1.247 0 50 BDAA C[C@@H]1C[C@H](c2ccc(F)cc2)CN1C(=O)CN 237355022 AOLYASDGYQUFIV-KOLCDFICSA-N 236.290 1.489 0 50 BDAA COC(=O)c1cc(OC)cc(OC)c1F 90527775 IALAUVYODBSDEV-UHFFFAOYSA-N 214.192 1.630 0 50 BDAA Nc1cccc(I)c1O 91252321 WKOJOGYKEWTXHX-UHFFFAOYSA-N 235.024 1.579 0 50 BDAA Nc1cc(Br)cc2c1OCCO2 145789146 BDVLYXMTGKQUPL-UHFFFAOYSA-N 230.061 1.803 0 50 BDAA O=C(O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)NC1CCCC1 239308840 GZOFISGEEDYDIM-GAIPPQHRSA-N 249.310 1.568 0 50 BDAA CCC1(CO)CN(C(=O)OC(C)(C)C)C1 230529858 UZGKJBDWKKBQKC-UHFFFAOYSA-N 215.293 1.626 0 50 BDAA CC[C@@H](NC(=O)Cc1ccncc1)[C@H]1C[C@@H](O)C1 243902081 BFUBIZCHKUJLFI-FRRDWIJNSA-N 248.326 1.290 0 50 BDAA Cn1ccnc1CCNC(=O)[C@@H]1C[C@@H]2C=C[C@H]1C2 534574550 TYUTVEFPLAXFHS-GRYCIOLGSA-N 245.326 1.291 0 50 BDAA C[C@@H]1C[C@@H]1C(=O)NC[C@H]1COc2ccccc2O1 618011889 JQUMIPASMNSTDB-VWYCJHECSA-N 247.294 1.599 0 50 BDAA C[C@H]1CCN(c2cc(C(=O)O)ccn2)C1 40725182 RRORMRIOTRAKRM-QMMMGPOBSA-N 206.245 1.626 0 50 BDAA in-vitro CN1NC=C2C(=O)Nc3ccccc3N=C21 136648821 WBXGHKRISGGYTK-UHFFFAOYSA-N 214.228 1.003 0 50 BDAA OCc1nc(Cl)ccc1Br 72187995 HOVCGEVZLGMGSK-UHFFFAOYSA-N 222.469 1.990 0 50 BDAA in-vitro Cn1ccnc1CCNC(=O)[C@H]1C[C@H]2C=C[C@@H]1C2 1565505600 TYUTVEFPLAXFHS-TUAOUCFPSA-N 245.326 1.291 0 50 BDAA Nc1ncnn2ccc(Br)c12 77011560 UKQXPHHOTNGTKE-UHFFFAOYSA-N 213.038 1.074 0 50 BDAA in-vitro O=Cc1ccc(Cl)nc1N1CCOCC1 85476907 FJHNFFHALGZAIT-UHFFFAOYSA-N 226.663 1.384 0 50 BDAA in-vitro CC(=O)N1CC[C@H](N[C@@H](C)c2cc(C)on2)C1 408217016 XEVZVFYDKWHJBU-ONGXEEELSA-N 237.303 1.254 0 50 BDAA O=C(NCC(F)(F)C(F)F)c1cnsn1 192025891 SKSLWEPAOZFUCH-UHFFFAOYSA-N 243.185 1.168 0 50 BDAA CC(C)(C)OC(=O)N[C@H]1CC[S@@](=N)(=O)C1 714948117 XZCUGBZJMGQOJE-NZFNHWASSA-N 234.321 1.330 0 50 BDAA COc1ccc(C[C@@H]2CCOC2=O)cc1 192836 ZMMLBKVAABLMNT-JTQLQIEISA-N 206.241 1.801 0 50 BDAA O=C(N[C@H]1CCSC1)c1ccn2nccc2c1 1857733394 IYBVBCYGWHFOSS-JTQLQIEISA-N 247.323 1.570 0 50 BDAA CCCN1C[C@H](N=c2cc[nH]cc2F)CC1=O 1529168639 JGCCMQPDRHUCNI-SECBINFHSA-N 237.278 1.065 0 50 BDAA CSC[C@H](C)C(=O)N1CCC[C@@H]([C@@H](C)N)C1 237364642 SJGDZAHHCYMHQE-HBNTYKKESA-N 244.404 1.571 0 50 BDAA COC(=O)[C@H]1CCCN(C(=O)OC(C)(C)C)C1 21981483 LYYJQMCPEHXOEW-VIFPVBQESA-N 243.303 1.807 0 50 BDAA in-vitro COC(=O)c1sc2cccnc2c1N 30678272 FFHLOZJKPAWEAX-UHFFFAOYSA-N 208.242 1.665 0 50 BDAA in-vitro CC(C)(C)OC(=O)NC[C@]1(C)CCNC1 34475619 AXCFIJFQUMHJRG-LLVKDONJSA-N 214.309 1.511 0 50 BDAA in-vitro CN(C)c1ccnc2sc3c(=O)nc[nH]c3c12 5081716 ZKEYHEBYOUWRQZ-UHFFFAOYSA-N 246.295 1.599 0 50 BDAA Clc1cccc2c1cnc1nnnn12 15083743 XJSYYIMJYLOWOT-UHFFFAOYSA-N 205.608 1.326 0 50 BDAA CC1(C)OC[C@@H](N)[C@H](c2ccccc2)O1 16037524 ILNGCJMEDIBPTL-MNOVXSKESA-N 207.273 1.838 0 50 BDAA CCCCOc1cccc(N2CCNCC2)n1 19015200 PPOHEYKESQFZEC-UHFFFAOYSA-N 235.331 1.670 0 50 BDAA CC1(C)COC2(C[C@@H]3C[C@@H](O)C[C@@H]3C2)OC1 169352482 YZUJXJRMZBEVIL-URLYPYJESA-N 226.316 1.937 0 50 BDAA CN(C)C[C@@H]1CCC[C@@H](CN(C)C)C1=O 393560 WFFCWXMFKGCIGF-QWRGUYRKSA-N 212.337 1.095 0 50 BDAA in-vitro CCOCCCNC(=O)COc1ccccc1 5592886 HBFAFWYEXBVKHP-UHFFFAOYSA-N 237.299 1.608 0 50 BDAA CCOC(=O)[C@H](C(=O)O)C1CCCCC1 449090 WSIZPDOYJBUYBA-VIFPVBQESA-N 214.261 1.831 0 50 BDAA in-vitro CN(CCCNc1cnccn1)c1ccccn1 952993109 CMVNRHQLCUEETQ-UHFFFAOYSA-N 243.314 1.810 0 50 BDAA COC[C@H](O)CNc1nc2ccc(F)cc2o1 893723741 QIRBAKZHFLIYFT-MRVPVSSYSA-N 240.234 1.386 0 50 BDAA COCc1nc(-c2cc(OC)cc(OC)c2)n[nH]1 1776005537 GMLSOVKZMKYEOY-UHFFFAOYSA-N 249.270 1.635 0 50 BDAA CCOc1ccc(CNc2cn(C)nn2)cc1 359465454 HEBWQFHYXWKVLM-UHFFFAOYSA-N 232.287 1.826 0 50 BDAA O=C(O)[C@H]1CC=CC[C@@H]1C(=O)NC1CCCC1 475058 GFFQGBWDOUPKBF-QWRGUYRKSA-N 237.299 1.712 0 50 BDAA Cc1ccc(O)c(NC(=O)[C@@H]2CCCO2)c1 1066110 KTLWRWQMPWPNHS-NSHDSACASA-N 221.256 1.818 0 50 BDAA CCC(=O)Nc1c2sscc-2n(C)c1=O 1846515 UGZYFXMSMFMTSM-UHFFFAOYSA-N 242.325 1.962 0 50 BDAA biogenic,in-vitro CCOC(=O)CNC(=O)c1ccc(C)cc1 2569423 PQHQYXFXTGCTNZ-UHFFFAOYSA-N 221.256 1.288 0 50 BDAA CCCN(C(=O)c1ccc(C)n1C)[C@@H]1CCNC1 109391859 ORRULZPJUPTTSU-GFCCVEGCSA-N 249.358 1.548 0 50 BDAA Fc1ccccc1NC(=S)Nn1cnnc1 7556896 ULMIOWXWOLSHAW-UHFFFAOYSA-N 237.263 1.358 0 50 BDAA CSCC(=O)N1CCC[C@@H]1[C@@H]1CCCN1C 229419870 AXZMEPUJJQFTQK-WDEREUQCSA-N 242.388 1.435 0 50 BDAA CC(C)Cn1cc(CN2C[C@@H]3[C@@H](CO)[C@@H]3C2)cn1 368632307 KJVRNVOVFJDSPX-WDNDVIMCSA-N 249.358 1.209 0 50 BDAA CC(C)c1noc(CN2C[C@@H](F)C[C@H]2CO)n1 372516185 JLSOJVACCQUCCA-IUCAKERBSA-N 243.282 1.098 0 50 BDAA CC1(C)[C@@H](C(=O)O)[C@H]1C(=O)Nc1nccs1 79124160 LYWNCSZRGOAWHN-NTSWFWBYSA-N 240.284 1.438 0 50 BDAA CC(C)(C)OC(=O)Nc1cnc(N)cn1 77032031 YOCMOBHWAUFCMT-UHFFFAOYSA-N 210.237 1.406 0 50 BDAA CC1(C)CC(N[C@H]2C[C@@H]3CCCCN3C2=O)C1 334520558 ZWBORMJMSHKXBX-RYUDHWBXSA-N 236.359 1.918 0 50 BDAA CC1CCC(O)(CN2C[C@@H](F)C[C@H]2CO)CC1 334617779 ALOFWGQCVCGGPN-ZFQMDJOTSA-N 245.338 1.332 0 50 BDAA CNS(=O)(=O)c1c(C)ccc([N+](=O)[O-])c1C 380825976 NOHJOICBHKWONG-UHFFFAOYSA-N 244.272 1.120 0 50 BDAA CCOC(=O)[C@]1(N)Cc2ccc(F)cc2C1 66054889 HQSPSIKDKVRRKE-LBPRGKRZSA-N 223.247 1.185 0 50 BDAA in-vitro CSC(C)(C)CCN[C@H](C)c1ncn(C)n1 391842621 WUTZQSANWLLPQM-SECBINFHSA-N 242.392 1.997 0 50 BDAA C[C@@H]1CCN(C(=O)OC(C)(C)C)CC[C@@H]1N 97759033 LXHKJNUHNLXPDI-ZJUUUORDSA-N 228.336 1.981 0 50 BDAA in-vitro CS[C@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)O 210894146 VTYCELLHZDKKLC-RNFRBKRXSA-N 249.332 1.716 0 50 BDAA CC(C)ONC(=O)[C@@H](C)[C@H]1CCCO1 720613602 BAJAAXGHQNHARP-DTWKUNHWSA-N 201.266 1.258 0 50 BDAA CC[C@H](C(=O)O)N(C)C(=O)Cc1cncs1 653343874 HSGUZSSDWOSKQA-MRVPVSSYSA-N 242.300 1.007 0 50 BDAA CCOCCN[C@H]1CC[C@H](c2ccnn2C)C1 1615054602 MNZBPSDTQCCYIQ-RYUDHWBXSA-N 237.347 1.682 0 50 BDAA CC(C)[C@@H]1C=CCN1C(=O)c1ccc(=O)n(C)c1 1857704046 BHADLFOARHEXRF-LBPRGKRZSA-N 246.310 1.422 0 50 BDAA CN(C)c1ncccc1-c1cncc(C(N)=O)c1 1875240830 HBSFBJCTZQIWPT-UHFFFAOYSA-N 242.282 1.309 0 50 BDAA Nc1nnc(CCc2ccccc2)s1 40104 HSTFNSVDVOLQQH-UHFFFAOYSA-N 205.286 1.906 0 50 BDAA in-vitro COC(=O)[C@H]1CCc2nnc(-c3ccoc3)n2C1 601045263 UPXLDRFWMYCTRB-QMMMGPOBSA-N 247.254 1.274 0 50 BDAA Cc1nc[nH]c1CC(=O)N1CC=C[C@@H]1C(C)C 1857684493 PYWFSIQZRLIHFZ-GFCCVEGCSA-N 233.315 1.684 0 50 BDAA CCc1ccc(OCCCC(N)=O)cc1 1773860 SZENWRQAZQNIRS-UHFFFAOYSA-N 207.273 1.893 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1C(=O)[C@H]2[C@@H]1[C@H]1C=C[C@H]2C1 117916597 IJYPOTKUAMDQOP-QEYWKRMJSA-N 235.283 1.954 0 50 BDAA CCCO[C@H]1CCCN(C(N)=O)CC1 331965203 KSVKZWXDLACHNG-VIFPVBQESA-N 200.282 1.346 0 50 BDAA CC(C)Cc1noc([C@@H]2CCCNC2)n1 19089649 APINFVMTWMDIIJ-SECBINFHSA-N 209.293 1.735 0 50 BDAA CC(C)CNC(=O)c1nc2ccccc2c(=O)[nH]1 12296604 KUQIBJZDPQHJGQ-UHFFFAOYSA-N 245.282 1.309 0 50 BDAA biogenic CCN[C@H](NC(=O)OC)C(Cl)(Cl)Cl 19864602 YRABJZGRADZSLA-SCSAIBSYSA-N 249.525 1.648 0 50 BDAA CC[C@H]1C(=O)NC(=O)[C@]1(C)c1ccccc1 1692919 WYOMHOATUARGQV-GXFFZTMASA-N 217.268 1.627 0 50 BDAA in-man O=C(O)c1cnn(Cc2ccccc2)c1 2559736 KGDOHXYALMXHLF-UHFFFAOYSA-N 202.213 1.630 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CCC[C@H]1CN 4202586 SOGXYCNKQQJEED-QMMMGPOBSA-N 200.282 1.345 0 50 BDAA in-vitro O=C(O)c1ccccc1-c1nc(S)n[nH]1 34926219 JWOZQWKZSCWSJU-UHFFFAOYSA-N 221.241 1.459 0 50 BDAA in-vitro CC(C)[C@H]1OCC[C@@H]1CNc1ncccn1 267231441 PYJPLXGJWNRCAA-GHMZBOCLSA-N 221.304 1.950 0 50 BDAA COC[C@@H](C)C(=O)Nc1ccc(O)cc1F 124526622 WWUJIPLGRPEXMU-SSDOTTSWSA-N 227.235 1.752 0 50 BDAA CC1(C)CN([C@@H]2CCCNCC2)C(=O)O1 1857783409 MLABFIGUHVSNRU-SECBINFHSA-N 212.293 1.359 0 50 BDAA CC(C)(C)OC(=O)N[C@@H]1COC2(CCC2)C1=O 1857783100 PRGAFHREJRKBHP-MRVPVSSYSA-N 241.287 1.402 0 50 BDAA C=CC(=O)N1CCN(C(=O)C2CC2)CC1(C)C 863971228 KHVIBGVFMVMRAW-UHFFFAOYSA-N 236.315 1.032 0 50 BDAA C[C@@H]1NCCN(C(=O)Cc2ccc(O)cc2)[C@H]1C 379474723 YJONXHWFXMGUJG-QWRGUYRKSA-N 248.326 1.144 0 50 BDAA Cc1cccc([C@H](O)CNCc2ccon2)c1 873079312 DHXWEWXPZCVUDO-CYBMUJFWSA-N 232.283 1.806 0 50 BDAA C[C@H]1c2c[nH]nc2CC[C@@H]1C(=O)N1CCC1 905375022 GCHFIDBRZIJKOD-BDAKNGLRSA-N 219.288 1.308 0 50 BDAA O=C(O)[C@@H]1CS[C@@H](c2cccc(F)c2)N1 77888 ZCIDMBKXEBMSLH-IUCAKERBSA-N 227.260 1.614 0 50 BDAA Cn1cc(Cl)c(C(=O)Nc2nccs2)n1 469319 NTWQMBHXSDMSKW-UHFFFAOYSA-N 242.691 1.782 0 50 BDAA CCCn1nnc(NC(=O)c2cccc(C)c2)n1 469852 NSAMNNPKSCHJFI-UHFFFAOYSA-N 245.286 1.644 0 50 BDAA O=Cc1c(O)c2cc(Cl)ccc2oc1=O 2583692 SEPLQNFQGGDKHK-UHFFFAOYSA-N 224.599 1.965 0 50 BDAA Cc1nc2cc(NC(=O)NCCCO)ccc2o1 2837732 RPDOOHQJNRBXBL-UHFFFAOYSA-N 249.270 1.640 0 50 BDAA Cc1c(C(=O)O)nnn1Cc1ccc(F)cc1 3884544 ATHWFQXBAUJWOW-UHFFFAOYSA-N 235.218 1.472 0 50 BDAA O=C1Nc2ccccc2[C@@]1(O)c1ccccc1O 4110365 YSECVRWSKRIOBZ-CQSZACIVSA-N 241.246 1.580 0 50 BDAA Cc1cnn(Cc2ccc(C(=O)O)o2)c1 4861439 IPQDIQFVWZLMHT-UHFFFAOYSA-N 206.201 1.531 0 50 BDAA COc1ccc(C(=O)Nc2cnn(C)c2)cc1 24585731 WKIUOZZCLJZQDP-UHFFFAOYSA-N 231.255 1.681 0 50 BDAA c1cnn(CC2(CN[C@@H]3CCCNC3)CC2)c1 67433135 SNHHBDOAPHTFAZ-GFCCVEGCSA-N 234.347 1.005 0 50 BDAA C[C@H]1CSC[C@H]1NC(=O)CC(C)(F)F 336142283 WLMNPRXFILXEMX-NKWVEPMBSA-N 223.288 1.899 0 50 BDAA COC1CCN(c2nc(C)ncc2C)CC1 328593823 NTZWCHVPPFZIET-UHFFFAOYSA-N 221.304 1.709 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@@H](CO)[C@H](F)CC1 110916309 JCKSSWBXPDHDQO-VHSXEESVSA-N 247.310 1.964 0 50 BDAA NC[C@H]1Cc2cc(-c3cncnc3)cc(F)c2O1 67867918 DPNDDRVXPMBSOR-LLVKDONJSA-N 245.257 1.545 0 50 BDAA COc1cc(C(=O)N2CC(C)C2)ccc1F 336336380 UGRKNPZGQVWOIA-UHFFFAOYSA-N 223.247 1.926 0 50 BDAA NC(=O)c1ccc(Br)c(N)c1 40292747 GWQQRVWVDJNYIK-UHFFFAOYSA-N 215.050 1.130 0 50 BDAA CCCO[C@@H]1CCCN(C(=O)c2cn[nH]c2)C1 40501563 QQXRJUGWHQQQKV-LLVKDONJSA-N 237.303 1.441 0 50 BDAA O=C1CCc2ncc(Br)cc2N1 224951941 SFYSFHGZOHFGBW-UHFFFAOYSA-N 227.061 1.729 0 50 BDAA C/C(=C\c1ccccc1)CN1CCNC(=O)CC1 179457857 JLXIXBOYORDULB-ACCUITESSA-N 244.338 1.912 0 50 BDAA O=C(O)c1cccc([C@@H]2CCCNC2)c1 82930077 QXTVCJWHSMRFIX-LLVKDONJSA-N 205.257 1.852 0 50 BDAA NCCCc1cncc(C(F)(F)F)c1 96032007 NPJBHZGDPRPTRV-UHFFFAOYSA-N 204.195 1.992 0 50 BDAA COC(=O)c1ccc(N2CCNC2=O)c(F)c1 143821433 ROPRIFLKCBEZDO-UHFFFAOYSA-N 238.218 1.142 0 50 BDAA CC(C)Cn1nccc1[C@@H]1C[C@@H]1C(=O)O 242592339 OQGPGARFOAFOPW-BDAKNGLRSA-N 208.261 1.727 0 50 BDAA CCCSCC(=O)N[C@@H]1CCC[C@H]1N(C)C 617840309 QQFPPRNRHGPMET-GHMZBOCLSA-N 244.404 1.729 0 50 BDAA CC[C@@](C)(N)CNC(=O)NC1CCCC1 725254827 FITAJWXJMYFHSR-LLVKDONJSA-N 213.325 1.356 0 50 BDAA CC(C)(C(=O)NCC1CC1)c1cc[nH]n1 1875321634 PHZVNLUEOQDMCL-UHFFFAOYSA-N 207.277 1.214 0 50 BDAA CCOC(=O)Nc1scnc1C(=O)OCC 91692211 GFAFBQYAAXYHDJ-UHFFFAOYSA-N 244.272 1.888 0 50 BDAA in-vitro O=c1ccc(F)cn1Cc1nccn1C(F)F 170606300 DEGWBUBBUAUNSE-UHFFFAOYSA-N 243.188 1.627 0 50 BDAA CS[C@@H](C)C(=O)Nc1cnns1 170610054 UFUWCUDHXHYXGN-BYPYZUCNSA-N 203.292 1.228 0 50 BDAA CCN(CC(N)=O)C(=O)c1cc(C)ccc1F 188460115 WFLQMDJAYFRMGC-UHFFFAOYSA-N 238.262 1.082 0 50 BDAA C[C@H]1CN(C(=O)C2CC=CC2)C[C@]1(C)C(=O)O 710212769 FJOOZIKXDXOMFG-ZANVPECISA-N 237.299 1.522 0 50 BDAA C[C@H]1CC(C)(C)C[C@H]1NCCCOCCO 193146454 RNHOWAPWAVDAKI-NWDGAFQWSA-N 229.364 1.800 0 50 BDAA Cc1cccc(N2CC[C@@](O)(C(F)(F)F)C2)n1 195566847 VFDPQIRATVBUNB-JTQLQIEISA-N 246.232 1.894 0 50 BDAA CC(=O)NC[C@H]1CCC[C@H](C(F)(F)F)O1 921585431 DTUNJXUCBDAHKW-HTQZYQBOSA-N 225.210 1.623 0 50 BDAA COC(=O)[C@H]1CC[C@H]1C(=O)NC(C)(C)C 408063306 PXHHEELCQBVDOG-SFYZADRCSA-N 213.277 1.100 0 50 BDAA CCOC(=O)c1cnn(-c2ccccc2)c1N 35796 AYJIUOZKKTUKKD-UHFFFAOYSA-N 231.255 1.631 0 50 BDAA aggregator,in-vitro c1ccc(CN2C[C@@H]3CCNC[C@@H]3C2)cc1 4203956 VZMAYQMDXZLZFZ-UONOGXRCSA-N 216.328 1.728 0 50 BDAA in-vitro CNC[C@H]1CCCN(C(=O)OC(C)(C)C)C1 11593872 FWYMKDGOQBTQNE-SNVBAGLBSA-N 228.336 1.853 0 50 BDAA in-vitro CCOC(=O)c1csc(N2CCOCC2)n1 12370740 OINWWRRVBHJAKO-UHFFFAOYSA-N 242.300 1.156 0 50 BDAA in-vitro C[Sn](C)(C)O[N+](=O)[O-] 169808397 BIPLBCSVKMJQBW-UHFFFAOYSA-N 225.820 1.030 0 50 BDAA N[C@H]1CCN[C@H](Cc2ccc(Cl)cc2)C1 147072004 SGVKWPSGJHWMGH-NWDGAFQWSA-N 224.735 1.962 0 50 BDAA Cc1ccccc1SC[C@@H](N)C(=O)O 17147542 XGKXOWHOGLZTTC-MRVPVSSYSA-N 211.286 1.499 0 50 BDAA C=CC(=O)N1CCO[C@@H](c2ccc(OC)cc2)C1 1120554532 QZCLXDJYWBBAQL-CYBMUJFWSA-N 247.294 1.781 0 50 BDAA C[C@H](O)C(=O)N[C@@H]1c2ccccc2CC[C@H]1C 272173870 GTXQHAMUKDVICJ-NRUUGDAUSA-N 233.311 1.807 0 50 BDAA COc1ccc2nnc(-c3ccccc3)n2n1 207374 ZKAUQAJMTRMCCA-UHFFFAOYSA-N 226.239 1.800 0 50 BDAA COC(=O)c1cc(OC(C)=O)c(OC)cc1C 393202 CCGWDBRLNYBCIS-UHFFFAOYSA-N 238.239 1.716 0 50 BDAA CSc1nnc(-c2ccccc2)n1N 434568 ZAMJVZKIXCBPAH-UHFFFAOYSA-N 206.274 1.381 0 50 BDAA COc1ccc(-n2nc(C)cc2C(=O)O)cc1 732359 KGDRXQSJRQQXCK-UHFFFAOYSA-N 232.239 1.888 0 50 BDAA CCOC(=O)COc1cc(C=O)ccc1OC 2848575 IMYPNIHUTHAJGN-UHFFFAOYSA-N 238.239 1.450 0 50 BDAA Cn1c(=O)n(C)c2cc(CNC3CC3)ccc21 4993762 GUBSIRPVGFWIKV-UHFFFAOYSA-N 231.299 1.129 0 50 BDAA CC(C)Cc1nc2cc(N)ccc2n1CCO 6678472 JJPOJLSETPPGIB-UHFFFAOYSA-N 233.315 1.809 0 50 BDAA C=CC(=O)N[C@@H]1CCCN2CCCC[C@@H]12 863970897 YUHFAAKWLMVQFL-MNOVXSKESA-N 208.305 1.306 0 50 BDAA Cc1n[nH]c(C)c1/C=C/c1cc(C(=O)O)ncn1 134672008 SAPJBXGAXFHKTL-ONEGZZNKSA-N 244.254 1.685 0 50 BDAA COc1ccc(CNC(=O)c2coc(C)n2)cc1 22606296 CEDVDLQQWYOPSC-UHFFFAOYSA-N 246.266 1.922 0 50 BDAA Cc1ncn(CCNCc2cccnc2)c1C 53535761 YZNKWDGSIQCJKD-UHFFFAOYSA-N 230.315 1.685 0 50 BDAA CC[C@H](C)NC(=O)CN1C[C@@H](C)OC[C@H]1C 248170894 RWMMOYDTTZOTLV-HBNTYKKESA-N 228.336 1.010 0 50 BDAA Cc1cc(F)cc(C(=O)N2CC[C@@H](CN)C2)c1 135222746 IYLDHHODENTRJF-JTQLQIEISA-N 236.290 1.555 0 50 BDAA COc1ccc(NC(C)=O)cc1-n1cnnc1 65366285 IXZSHPLGHOVOAN-UHFFFAOYSA-N 232.243 1.234 0 50 BDAA CCCC(=O)N1CCN(c2ccc(C)nn2)CC1 67620854 STHHLLNWHAWGOO-UHFFFAOYSA-N 248.330 1.234 0 50 BDAA CC[C@@H](NC(=O)c1c[nH]nn1)c1ccncc1 124593305 SKXUQSGZILIUAN-SECBINFHSA-N 231.259 1.081 0 50 BDAA O=C(NCc1ccco1)N[C@@H]1CC[C@@H](F)C1 334170556 BGMHFYIJWCBTDY-RKDXNWHRSA-N 226.251 1.969 0 50 BDAA COC(=O)c1cccc(-c2cnc(N)cn2)c1 32592839 QNPDBJPCJRJGGU-UHFFFAOYSA-N 229.239 1.512 0 50 BDAA Fc1cnc(N2C[C@@H]3C[C@H]2CS3)nc1 335234145 VAPPSTNMFZYWKY-YUMQZZPRSA-N 211.265 1.310 0 50 BDAA CC(C)(C)OC(=O)N[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1CO 253369901 JQHBHTHANVXQHT-UKKRHICBSA-N 241.331 1.918 0 50 BDAA CNC(=O)c1cn2c3c(cccc3c1=O)C[C@@H]2C 35257816 XHARVSWBQLPNNP-QMMMGPOBSA-N 242.278 1.478 0 50 BDAA Cc1cc(Br)cn2cnnc12 36259654 NSPWKKCAECFRFU-UHFFFAOYSA-N 212.050 1.800 0 50 BDAA CSc1nc2cc(S(N)(=O)=O)ccc2o1 34925144 ZUHWOYZDZXOVQM-UHFFFAOYSA-N 244.297 1.197 0 50 BDAA C[C@@]1(C(=O)NOCCO)[C@@H]2c3ccccc3C[C@H]21 368186662 UXSFVWNCSVZAPQ-BZPMIXESSA-N 247.294 1.003 0 50 BDAA C[C@H](CC(N)=S)NC(=O)OC(C)(C)C 39094091 FQLWLAQLAPCVFC-ZCFIWIBFSA-N 218.322 1.576 0 50 BDAA CN(C)CCCn1c(CO)nc2cc(N)ccc21 44965589 AYZVBZAFCLIAMK-UHFFFAOYSA-N 248.330 1.063 0 50 BDAA C[C@H](C(=O)N[C@H]1CCCC[C@@H]1C(N)=O)C1CC1 177726760 JYMDJAZUFUQHLQ-LSJOCFKGSA-N 238.331 1.193 0 50 BDAA c1ccc(-n2ccnc2)c(CN[C@@H]2CCOC2)c1 88688229 XFDLOLSRHSYISQ-CYBMUJFWSA-N 243.310 1.751 0 50 BDAA Cc1cccc(NC(=O)NC[C@@H](C)O)c1F 179945879 LBRHEMTWBLKZJC-MRVPVSSYSA-N 226.251 1.636 0 50 BDAA CCOC(=O)CC(=O)c1cn(C)nc1C(F)F 98086106 BIRCPDQXXAFNNA-UHFFFAOYSA-N 246.213 1.494 0 50 BDAA Cc1ccc2c(c1)[n+](=O)c1c(n2O)CCCC1 334157213 WKMUODHRHNGGFY-UHFFFAOYSA-N 231.275 1.980 0 50 BDAA CCCn1c[n+](CCc2ccccc2)cn1 252489871 KDGPBLQLJFHJQR-UHFFFAOYSA-N 216.308 1.823 0 50 BDAA C[C@@]1(C(=O)NCCCc2ccccn2)CCCO1 269394375 CGGMMEQHPBAIDU-AWEZNQCLSA-N 248.326 1.700 0 50 BDAA CNC(=O)[C@@H](C)Oc1ccc(OC)cc1 514303 PZYBMHVXVNDGMG-MRVPVSSYSA-N 209.245 1.209 0 50 BDAA CC[C@H](NC(=O)c1ccc[nH]1)c1cnn(C)c1 584889719 JRQJPUISOIRVNU-JTQLQIEISA-N 232.287 1.629 0 50 BDAA Cc1nnc(N(C)C[C@@H]2CCCCN2C)s1 584904065 PCZGCGABISNFHX-JTQLQIEISA-N 240.376 1.767 0 50 BDAA CO[C@H]1CN(CCCc2ccccc2)C[C@@H]1O 670460147 GSRXOZOQMPMYPZ-KBPBESRZSA-N 235.327 1.311 0 50 BDAA c1c[nH]c(CCCN2CCN3CCCC[C@@H]3C2)n1 952883037 MEYKHTSGEUZZDU-CYBMUJFWSA-N 248.374 1.512 0 50 BDAA CC(C)c1coc(NC(=O)c2cnsn2)n1 875985372 YAUZQPIRTDIJFP-UHFFFAOYSA-N 238.272 1.902 0 50 BDAA C=CC(=O)NCCOc1ncccc1Cl 1336724128 NNXZDBSKBPYEII-UHFFFAOYSA-N 226.663 1.416 0 50 BDAA C=CC(=O)N1CCN(c2ccccc2)C[C@H]1C 1776007080 MKRVAHICJWOKGS-GFCCVEGCSA-N 230.311 1.910 0 50 BDAA Cc1cc(CO)ncc1Br 90413834 SGLMCAKAOCVUSG-UHFFFAOYSA-N 202.051 1.645 0 50 BDAA in-vitro Cc1nc(N[C@H]2C[C@@H](O)C2)c2cc[nH]c2n1 649550796 SPAILVAQWCHTPA-OCAPTIKFSA-N 218.260 1.202 0 50 BDAA CC[C@](C)(CO)CNc1nc(C)cnc1C 195563938 GLFVYEZKQQLIKS-LBPRGKRZSA-N 223.320 1.914 0 50 BDAA C[Si](C)(C)c1ccc(CC(=O)O)cc1 195766523 ICHNKKQFXDWXNO-UHFFFAOYSA-N 208.333 1.859 0 50 BDAA in-vitro CCOC[C@@H]1CCCN1Cc1n[nH]c(CC)n1 1506421954 WXWMCXHGBGRWNS-JTQLQIEISA-N 238.335 1.368 0 50 BDAA O=C(N[C@@H]1CCc2[nH]ncc2C1)c1ccoc1 114153274 FOFYHUDJEROBFR-SNVBAGLBSA-N 231.255 1.290 0 50 BDAA Nc1ccc2c(Br)[nH]nc2c1 14983598 JEIJITFZLLQUCT-UHFFFAOYSA-N 212.050 1.908 0 50 BDAA in-vitro CC(C)(C)OC(=O)NC[C@]12CNC[C@H]1C2 15021978 UIYMGRQQGQOESZ-KCJUWKMLSA-N 212.293 1.121 0 50 BDAA in-vitro CC(C)(NC(=O)c1cccs1)C(=O)O 19094054 CPMQRAFXMUYGDM-UHFFFAOYSA-N 213.258 1.341 0 50 BDAA in-vitro Nc1cnc2n[nH]c(C3CCOCC3)c2c1 1772718277 LERBNMHFJHNTJJ-UHFFFAOYSA-N 218.260 1.434 0 50 BDAA Cc1ccc([C@H](C(=O)O)N2CCOCC2)cc1 16739308 IEXNONCNAKPQBL-GFCCVEGCSA-N 235.283 1.453 0 50 BDAA Nc1c(-[n+]2ccccc2)c(=O)[nH]c2ccccc12 408357 GHHIJTOQXXJWII-UHFFFAOYSA-O 238.270 1.387 0 50 BDAA CNC[C@@H]1CCCN1C(=O)c1cncc(F)c1 156744413 SOCUHHXLIZKMRC-NSHDSACASA-N 237.278 1.045 0 50 BDAA C[C@@H](Nc1ncnc2ccccc12)C(=O)O 118567 JIJXMDPRAQNGNG-SSDOTTSWSA-N 217.228 1.515 0 50 BDAA in-vitro O=Cc1cn2cc(Br)ccc2n1 19767915 DMNOTJNQPFQCNE-UHFFFAOYSA-N 225.045 1.909 0 50 BDAA in-vitro CN(CCc1ccccc1)CC[C@H]1COCCO1 1775984213 KEQNYFNCPKGMDX-HNNXBMFYSA-N 249.354 1.966 0 50 BDAA O=C1OCCCN1[C@H]1CC[C@@H](C(=O)O)CC1 113698381 NBPAKQWQBDFLJX-KYZUINATSA-N 227.260 1.472 0 50 BDAA COC(=O)c1cnc(Cl)cc1C(=O)OC 114956553 NSWPCJMUZAKVFD-UHFFFAOYSA-N 229.619 1.308 0 50 BDAA O=C(c1ncc[nH]1)N(Cc1ccccn1)C1CC1 665466704 DVALBYLCIMTEQL-UHFFFAOYSA-N 242.282 1.610 0 50 BDAA O=C1[C@H]2C[C@H]2C(=O)N1CC1CC(F)(F)C1 335601206 BSVWJXHSSPNZLE-KNVOCYPGSA-N 215.199 1.037 0 50 BDAA C[C@@]1(O)CCCN(c2cccc3nncn23)C1 893060780 MHDIJPIQJRSGQZ-GFCCVEGCSA-N 232.287 1.081 0 50 BDAA CN(Cc1cnn(C)c1)[C@H]1C[C@H]2C[C@@H](O)C[C@H]2C1 2100536869 CDZFHNDKKYPOLG-KPWCQOOUSA-N 249.358 1.401 0 50 BDAA OC(CN1CCCCC1)CN1CCCCC1 348106 ANDURLBISWGIFG-UHFFFAOYSA-N 226.364 1.319 0 50 BDAA O[C@@H]1CN2CC[C@H]1[C@@H](c1ccccc1)C2 4122124 RBDNCVMVYPEQHO-YNEHKIRRSA-N 203.285 1.467 0 50 BDAA CCN1C(=O)C[C@H](C(=O)O)[C@@H]1c1cccc(C)c1 4235152 KUIOWASZZVAXFA-AAEUAGOBSA-N 247.294 1.989 0 50 BDAA CCOC(=O)/C=C/[C@H]1COC(C)(C)O1 4521615 GZVXALXOWVXZLH-GJIOHYHPSA-N 200.234 1.257 0 50 BDAA Cn1ncc(Cl)c1C(=O)Nc1ccccn1 6714750 MOBGPXCSTSWYSL-UHFFFAOYSA-N 236.662 1.721 0 50 BDAA Nc1cccc(C(O)c2cccc(N)c2)c1 22205711 LWEOTFCVNBWNSE-UHFFFAOYSA-N 214.268 1.933 0 50 BDAA Cn1cnc(NC(=O)NCc2ccsc2)n1 20540598 QZKCRMQISOZYIX-UHFFFAOYSA-N 237.288 1.198 0 50 BDAA COc1c(C)cc([S@](=O)O)cc1C 306304503 HKGLJLJQSNRXKA-UHFFFAOYSA-N 200.259 1.893 0 50 BDAA Nc1ccnc(N2CC(c3cccnc3)C2)n1 72134323 KRPAFRODDCTBPN-UHFFFAOYSA-N 227.271 1.058 0 50 BDAA Cc1cccc(C(=O)NCc2cn(C)nc2C)c1 2763102 VIIWIRNUQVRMFI-UHFFFAOYSA-N 243.310 1.967 0 50 BDAA Cc1cccc(N2CCO[C@@H](CF)C2)n1 334660021 UNCSLDCBFFFLKL-JTQLQIEISA-N 210.252 1.565 0 50 BDAA C[C@@H]1CN(c2ncccc2Cl)C[C@H]1C(N)=O 284572917 IWVZWTLNRPIZDI-HTQZYQBOSA-N 239.706 1.293 0 50 BDAA Nc1ncc(Br)c2nc[nH]c12 230837348 ASMDVWUMBBIMIM-UHFFFAOYSA-N 213.038 1.303 0 50 BDAA CCCc1[nH]ccc1C(=O)N1Cc2c[nH]nc2C1 615129231 QZDJQJODCBGALW-UHFFFAOYSA-N 244.298 1.846 0 50 BDAA C[C@@H]1CCN1C(=O)c1nnc(O)c2ccccc12 619650811 URSGUIDGSLZWPX-MRVPVSSYSA-N 243.266 1.570 0 50 BDAA C[C@@H](CC(=O)N1CC[C@@H](N)C1)c1ccncc1 299739213 LVUUIDJLQMZZJW-CMPLNLGQSA-N 233.315 1.135 0 50 BDAA Cn1cc(Br)c(N2CCCC2)n1 147211883 ZPXFVXRDZXVHLE-UHFFFAOYSA-N 230.109 1.783 0 50 BDAA Nc1ccc2ncc(Br)n2n1 71787928 PBRMNGMQOGOTHS-UHFFFAOYSA-N 213.038 1.074 0 50 BDAA in-vitro CNS(=O)(=O)N[C@@H]1CCCc2ccccc21 278754505 SGMLMGXERGCVOX-LLVKDONJSA-N 240.328 1.118 0 50 BDAA CO[C@H]1C[C@@H](NC(=O)c2ccncn2)C12CCC2 655321228 JRAUBYWUGGQUBX-MNOVXSKESA-N 247.298 1.164 0 50 BDAA COCOc1cccc(C(=O)O)c1F 38271591 KHWXLNCBAABGIK-UHFFFAOYSA-N 200.165 1.507 0 50 BDAA in-vitro CC(F)(F)CNC(=O)[C@H]1C[C@@H]2[C@@H](N)C[C@H]2C1 1615001050 KNOIXKUAUBWSBH-HXFLIBJXSA-N 232.274 1.131 0 50 BDAA Cc1cnc(NC2CC(Cn3cccn3)C2)nc1 1776005671 HHEBTGQWDFPMJK-UHFFFAOYSA-N 243.314 1.872 0 50 BDAA O=C(Nc1nccs1)c1cncc(F)c1 335326198 CETFIKIYJAVUIB-UHFFFAOYSA-N 223.232 1.930 0 50 BDAA CC1(C)CN(S(=O)(=O)C2(C)CC2)[C@@H]1C1CC1 336290497 MPRMFOJSTYKPCA-SNVBAGLBSA-N 243.372 1.989 0 50 BDAA Nc1c(C(=O)O)cnc2c(F)cccc12 14988290 ZAQWDAXYUKQODW-UHFFFAOYSA-N 206.176 1.654 0 50 BDAA in-vitro O=C(O)c1cc2c(ccc3oc(=O)ccc32)[nH]1 34566714 RFPKLZYBDZWDLD-UHFFFAOYSA-N 229.191 1.973 0 50 BDAA in-vitro CCOC(=O)C(=O)Nc1cccc(C)c1 5324882 QXPRZYLYGVIPFZ-UHFFFAOYSA-N 207.229 1.497 0 50 BDAA COC(=O)c1ccc(CN2CCC[C@H](O)C2)cc1 16662673 SEBUMBSDMFVPMT-ZDUSSCGKSA-N 249.310 1.430 0 50 BDAA O=c1nc(S)[nH]c2cc(F)c(F)cc12 160266400 LYTUAQDRLMPZAJ-UHFFFAOYSA-N 214.196 1.490 0 50 BDAA CCO[C@@H]1C[C@@H]1C(=O)NC(C)(C)CCC(=O)O 236853239 WKVYURLCPUKPSX-DTWKUNHWSA-N 243.303 1.171 0 50 BDAA CCOC(=O)CN[C@@H](C)c1ccccc1 20035591 NFYBPTIJJCODFR-JTQLQIEISA-N 207.273 1.900 0 50 BDAA in-vitro O=C(O)[C@H]1CC=CC[C@@H]1C(=O)Nc1cnccn1 6699467 DBUYWQOHIJTZNR-IUCAKERBSA-N 247.254 1.082 0 50 BDAA C[C@@H](CN(C)c1cc(N)ncn1)c1nccs1 952964693 WADDJKREEQMOAT-QMMMGPOBSA-N 249.343 1.755 0 50 BDAA C=CC(=O)Nc1cnn2cc(C)cnc12 1776005276 FQUNBGCPIOWBAP-UHFFFAOYSA-N 202.217 1.162 0 50 BDAA Cc1noc(CCCN2[C@H](C)COC[C@H]2C)n1 407949714 MUXAYINXHKOVGN-NXEZZACHSA-N 239.319 1.420 0 50 BDAA CO[C@@H](C)c1noc(Cn2ccnc2C)n1 332733648 VEQBMWICHHOJFB-ZETCQYMHSA-N 222.248 1.330 0 50 BDAA C[C@H]1[C@@H](O)CCCN1Cc1ccncc1F 336218272 TTXBNQREWZQEKK-CABZTGNLSA-N 224.279 1.566 0 50 BDAA CCCN1CCC[C@H](NC(=O)c2cn[nH]c2)C1 584892678 XVKMZIYIQUWQJZ-NSHDSACASA-N 236.319 1.014 0 50 BDAA Cc1nonc1CNC1CSCCSC1 584890396 GLAULRMPQUTKBN-UHFFFAOYSA-N 245.373 1.316 0 50 BDAA NS(=O)(=O)c1ccc(F)cc1Cl 109562 BMHZXKJGNPWTME-UHFFFAOYSA-N 209.629 1.127 0 50 BDAA COc1ccc(N2C(=O)CSCC2=O)cc1 392044 QCGJCYTYSYJEBC-UHFFFAOYSA-N 237.280 1.302 0 50 BDAA CCS(=O)(=O)NCCc1ccccc1 461459 XIFKDOYHCYRBJA-UHFFFAOYSA-N 213.302 1.168 0 50 BDAA O=C(NCc1ccncc1)C1CCCC1 1471501 SBPGGEGLKLOJCM-UHFFFAOYSA-N 204.273 1.888 0 50 BDAA C[C@H](Sc1ccccc1C(=O)O)C(=O)O 1596326 YTONAIFUSYIRFF-LURJTMIESA-N 226.253 1.950 0 50 BDAA COC(=O)CCCCCCCC(=O)O 1690088 VVWPSAPZUZXYCM-UHFFFAOYSA-N 202.250 1.975 0 50 BDAA biogenic,in-vitro Cc1nc(NC[C@H]2CCCO2)sc1C(=O)O 8024735 JZHCJZBEZQCGOU-SSDOTTSWSA-N 242.300 1.741 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2C(=O)C[C@H]2C1 66339678 SSFIFLZYPGAHGB-JGVFFNPUSA-N 211.261 1.442 0 50 BDAA in-vitro CO[C@H](C(=O)Nc1ncc(C)s1)C1CC1 331941641 RVAUMQGVIQPIDQ-QMMMGPOBSA-N 226.301 1.815 0 50 BDAA NC(=O)c1cccc(OC(F)(F)F)c1 156313 RRANUIMYSXUNCN-UHFFFAOYSA-N 205.135 1.684 0 50 BDAA COc1cccc2c1OC[C@H]1CON(C)[C@@H]21 5209137 BKOLIUJDPAKAHH-GZMMTYOYSA-N 221.256 1.622 0 50 BDAA COC1([C@@H](C)NC(=O)C2CC(=O)C2)CCC1 334135693 YENCTTSXOGVHMD-MRVPVSSYSA-N 225.288 1.039 0 50 BDAA CN(C(=O)CC(C)(F)F)[C@H]1CCOC1 334379223 HQVGDWMZTHFQJQ-ZETCQYMHSA-N 207.220 1.279 0 50 BDAA O=C([C@H]1CC=CCC1)N1CCO[C@@H](CF)C1 335212236 ASIPOLHBJKBJAI-QWRGUYRKSA-N 227.279 1.540 0 50 BDAA C[C@@H]1CC[C@@H](NCCNC(=O)C2CC2)C[C@H]1C 253369274 ANKKXYNZXLKOTE-NQBHXWOUSA-N 238.375 1.927 0 50 BDAA COC(=O)/C=C\S(=O)(=O)c1ccc(F)cc1 43762946 GQWXCSQEVLZTIT-SREVYHEPSA-N 244.243 1.286 0 50 BDAA COc1cc([C@@](C)(O)C(C)(C)N)ccc1O 86032707 IUTHLAOAXCAVPJ-GFCCVEGCSA-N 225.288 1.346 0 50 BDAA COC(=O)c1coc(-c2ccnc(C)c2)n1 143764835 VQFBACZQBJDSBZ-UHFFFAOYSA-N 218.212 1.832 0 50 BDAA Cc1oc(-c2ccc3c(c2)OCO3)[n+]([O-])c1C 96027013 HCXWWPJCTBVQQW-UHFFFAOYSA-N 233.223 1.926 0 50 BDAA CCNC(=O)c1ccc(-c2ccc(=O)[nH]c2)cc1 96179618 ZFIALARVLHRTLV-UHFFFAOYSA-N 242.278 1.792 0 50 BDAA C[C@H]1CC(=O)NCCN1C(=O)OC(C)(C)C 261509002 YYUDYBHUSQCFFO-QMMMGPOBSA-N 228.292 1.132 0 50 BDAA Cc1ccc2n[nH]cc2c1[C@@H]1NC[C@@H](C)C[C@@H]1N 757215739 XPEGUNPXVZGEBF-YLGCSUCGSA-N 244.342 1.869 0 50 BDAA Cc1cn(C)cc1C(=O)N1CCN(C)C[C@@H]1C 1875293348 MZMOKKAZQIJIEZ-NSHDSACASA-N 235.331 1.110 0 50 BDAA C=CC(=O)N1CC2(C[C@H]2C(F)(F)F)C1 1875375801 IRRBFQSYFYKWDS-ZCFIWIBFSA-N 205.179 1.583 0 50 BDAA O=C(CCc1ccon1)N[C@@]12CCC[C@H]1NCC2 1344504400 GPTGRRFSVHBQDK-DGCLKSJQSA-N 249.314 1.008 0 50 BDAA CCOC(=O)c1cnn2ccc(OC)cc12 38540678 HSPHWUOHGCUYBO-UHFFFAOYSA-N 220.228 1.520 0 50 BDAA in-vitro O=C(O)C1=CC2(CCNCC2)c2ccccc21 79031014 MWAYEAPVXSDUDY-UHFFFAOYSA-N 229.279 1.789 0 50 BDAA in-vitro COC(=O)c1cc(-c2ccccc2)nnc1N 59030408 OHSZPNCXEOTZHO-UHFFFAOYSA-N 229.239 1.512 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1OCC[C@@H]1C(=O)O 221256191 FQNQHKBAZFREIU-ZCFIWIBFSA-N 217.221 1.012 0 50 BDAA Cc1occc1[S@@](=O)CC(=O)c1ccc[nH]1 189639557 LTRJSBIIOVMQTC-INIZCTEOSA-N 237.280 1.907 0 50 BDAA C[C@@H]1OCCC[C@H]1C(=O)NCc1ccncc1 190300064 JKZBXGPHNWXURX-CMPLNLGQSA-N 234.299 1.513 0 50 BDAA Cc1cccc(-c2nccn2[C@@H]2COC[C@@H]2O)c1 1857721998 BOAIXOGEBPZFLC-OLZOCXBDSA-N 244.294 1.791 0 50 BDAA O=C(O)[C@@H]1CS[C@@H](c2ccc(O)cc2)N1 85488 TWPYJYQNZHPNGQ-IUCAKERBSA-N 225.269 1.180 0 50 BDAA biogenic,in-vitro CCOC(=O)c1cc(Cl)nn2ccnc12 200504795 CIAQVQZULVRNHZ-UHFFFAOYSA-N 225.635 1.559 0 50 BDAA in-vitro Nc1cccc(Cl)c1N1CCOCC1 556356 LEQGHOHIHNAMCC-UHFFFAOYSA-N 212.680 1.759 0 50 BDAA in-vitro C[C@H](O)c1cc(Br)ccn1 219925554 ZBLMKLZXHHNAGU-YFKPBYRVSA-N 202.051 1.897 0 50 BDAA in-vitro O=C1O[C@H](CO)CN1c1cccc(F)c1 3627877 XYUGDJIYKLSISX-VIFPVBQESA-N 211.192 1.143 0 50 BDAA in-vitro CON(C)C1CCN(C(=O)N(C)C(C)C)CC1 1615586136 JGTNMPBMUGSGCM-UHFFFAOYSA-N 243.351 1.404 0 50 BDAA CCCC[C@H](CC)CNC(=O)C(=O)OCC 2747860 QCRGNZSQCBNPKJ-JTQLQIEISA-N 229.320 1.882 0 50 BDAA Fc1ccccc1[C@@H]1NCC[C@H]2N=CN[C@@H]12 12375429 CUGLGYBRHHCWRK-GRYCIOLGSA-N 219.263 1.229 0 50 BDAA OCCNc1ncc(-c2ccccc2)cn1 2496872 CKAGPXAQHGUWAI-UHFFFAOYSA-N 215.256 1.548 0 50 BDAA in-vitro CCOC(=O)c1ccc(C(=O)O)s1 14986258 ZHVNYGKUJXZNOA-UHFFFAOYSA-N 200.215 1.623 0 50 BDAA in-vitro C=CC(=O)NCc1ccccc1Cn1ccnc1 834395157 UOGOCALUXDOIQL-UHFFFAOYSA-N 241.294 1.734 0 50 BDAA CS[C@@H](C)CN[C@H]1CCN(C(C)C)C1 221673765 ULAZLSDVKZZYMG-QWRGUYRKSA-N 216.394 1.810 0 50 BDAA CCC[C@@H](CNC(=O)[C@@]1(C)CC1(F)F)C(=O)O 263221802 PFSLNKZLOKNUBB-OIBJUYFYSA-N 249.257 1.649 0 50 BDAA CC[C@@]1(O)CCN(c2ncnc3[nH]ccc23)C1 490085050 ZIDJMGDKZSTBBG-GFCCVEGCSA-N 232.287 1.309 0 50 BDAA C[C@H]1[C@H](CC(=O)O)CN1C(=O)OC(C)(C)C 575447652 CTVQRDMZEJXDTO-JGVFFNPUSA-N 229.276 1.717 0 50 BDAA c1cc(CNC2=NC[C@H]3CCCCN23)sn1 2325771465 ZQKPYAQVEHDIFE-SECBINFHSA-N 236.344 1.457 0 50 BDAA O=C(O)[C@@H](c1cccc(F)c1)n1ccnc1 2325712101 JRVXWUUSACPBCC-SNVBAGLBSA-N 220.203 1.696 0 50 BDAA O=C(O)CCC(=O)Nc1ccc(F)cc1F 31539 CVKGMFQQBVZJKC-UHFFFAOYSA-N 229.182 1.768 0 50 BDAA CCOC(=O)c1cc2cccc(OC)c2oc1=O 105707 ATXWFSDEXYKQST-UHFFFAOYSA-N 248.234 1.978 0 50 BDAA biogenic Cc1cc(C)cc(N2C[C@H](C(=O)O)CC2=O)c1 112614 ZVYUEYJQRCOJDI-SNVBAGLBSA-N 233.267 1.741 0 50 BDAA COc1ccc(C(=O)C(C)(C)NO)cc1 210466 VOBIVDNKJVZLDT-UHFFFAOYSA-N 209.245 1.635 0 50 BDAA CN(C)CCNC(=S)Nc1ccccc1F 315968 OOOJLPJFCHJRLY-UHFFFAOYSA-N 241.335 1.674 0 50 BDAA COc1ccccc1CC(=O)N1CCCC1 434656 HMRWAUKEHAJGGC-UHFFFAOYSA-N 219.284 1.860 0 50 BDAA CC(C)CC(=O)Nc1ccccc1C(N)=O 456041 HGJXDNDUGDVIEY-UHFFFAOYSA-N 220.272 1.770 0 50 BDAA Nc1ccc(Cl)c(S(=O)(=O)O)c1 1706908 VPXCXBHLKDPWQV-UHFFFAOYSA-N 207.638 1.169 0 50 BDAA c1ccc(OCCNC[C@H]2CCCO2)cc1 2696392 KQESXQMPXOHCCM-CYBMUJFWSA-N 221.300 1.834 0 50 BDAA COc1cc(-c2cnn(C)c2)c(=N)[nH]c1C 2356142524 WOBOVXDPUXGWRC-UHFFFAOYSA-N 218.260 1.212 0 50 BDAA CC(C)NC[C@@H](O)[C@H]1COc2ccccc2O1 3683938 OOTZYHQSEVRTER-ZWNOBZJWSA-N 237.299 1.185 0 50 BDAA Cc1cccn(Cc2c(N)cccc2F)c1=O 109428590 ZGAGGNFVCJBUPH-UHFFFAOYSA-N 232.258 1.926 0 50 BDAA in-vitro Cn1nncc1C(=O)N1CCC[C@@H]1C1CCCC1 225604295 VTYFIJLIAMVUER-LLVKDONJSA-N 248.330 1.610 0 50 BDAA CC(=O)NCCOc1cccc2c1OC(C)(C)C2 24448988 XTEFZYXUXIXULR-UHFFFAOYSA-N 249.310 1.915 0 50 BDAA CC(C)[C@@H](N)CC(=O)Nc1ccc2[nH]ncc2c1 136336963 WRIUHTZDPFXGLO-NSHDSACASA-N 246.314 1.875 0 50 BDAA Cc1ccc(C)c(-n2nc(C)nc2CO)c1 65460715 FJPIGTJCZMEQQD-UHFFFAOYSA-N 217.272 1.685 0 50 BDAA O=C(O)CC[C@@H](NCc1ccccc1)C(=O)O 395927 IHSNQUNHINYDDN-SNVBAGLBSA-N 237.255 1.094 0 50 BDAA biogenic Nc1nccc(-c2ccc(-n3ccnc3)cc2)n1 1402354 MAHAURZZHNXDNN-UHFFFAOYSA-N 237.266 1.912 0 50 BDAA NCCCN1CCC(N2CCCCC2)CC1 32919739 JULHFSWCDLKJNE-UHFFFAOYSA-N 225.380 1.286 0 50 BDAA COC(=O)CCCC(=O)N(C)c1cccnc1 170601036 XYACANNOMBOBRR-UHFFFAOYSA-N 236.271 1.388 0 50 BDAA CCOC(=O)[C@H]1Cc2c([nH]c3ccccc23)CN1 34929024 IDYXWUNHHTZQSB-GFCCVEGCSA-N 244.294 1.745 0 50 BDAA COC1CN(C(=O)CC2CC(F)(F)C2)C1 334676999 TYYGQNUBKXHJON-UHFFFAOYSA-N 219.231 1.279 0 50 BDAA C[C@]1(F)CCCN(Cc2csnn2)C1 336215302 JHENVGMFGYDQLG-VIFPVBQESA-N 215.297 1.862 0 50 BDAA CN(C)[C@@]12CCCCC1=CCS(=O)(=O)C2 45027685 QMXDZASWKSKQRJ-LLVKDONJSA-N 229.345 1.216 0 50 BDAA C[C@H]1CN(C(=O)[C@H]2CCOC2)C[C@@H](C)S1 227250014 PDVAZUJZFCYZHO-AEJSXWLSSA-N 229.345 1.375 0 50 BDAA CN(C)[C@H]1CN(Cc2ncccn2)C[C@@H]1C1CC1 91574761 AETHTEVTUIBJKC-OLZOCXBDSA-N 246.358 1.249 0 50 BDAA COC(=O)C1=C[C@H]2C[C@H]1[C@@]13O[C@@]21[C@H]1C=C[C@H]3C1 230118344 BZEWGLLZWGCJIE-FPZGPCESSA-N 230.263 1.449 0 50 BDAA CCc1nc(N2C[C@H](C3CC3)[C@@H](N)C2)ncc1C 91656810 BMELHSWQYAOUKD-NEPJUHHUSA-N 246.358 1.521 0 50 BDAA CCc1nc(C)c(C(=O)N2CC(C)C2)c(C)n1 2325773461 DODLAIYTQNGOQW-UHFFFAOYSA-N 233.315 1.748 0 50 BDAA Cc1nc(S)nc(O)c1CC(=O)OC(C)C 260315187 ZLSWELHXXYZPHC-UHFFFAOYSA-N 242.300 1.273 0 50 BDAA CC(C)n1cnnc1[C@@H](C)NC1CCOCC1 822280861 ABDVEVGEBDWKOG-SNVBAGLBSA-N 238.335 1.689 0 50 BDAA CC1=NN(CCC(C)C)C(=O)[C@@H]1CC(=O)O 42439526 OLDHSYDEJBUYPX-SECBINFHSA-N 226.276 1.342 0 50 BDAA in-vitro O=C1NCc2cc(Br)cc(F)c21 49582327 ORSGCYDNFXZYKN-UHFFFAOYSA-N 230.036 1.832 0 50 BDAA in-vitro CC(=O)c1ncncc1Br 82046514 WQUHHYJBSJJZQU-UHFFFAOYSA-N 201.023 1.442 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CCC2(CCN2)CC1 72194290 JXQPSCYGAWSTQP-UHFFFAOYSA-N 226.320 1.749 0 50 BDAA in-vitro CC(C)Cc1cc(CN2C[C@H]3CCN[C@H]3C2)no1 1565530039 MSXIRZRBKVZNCU-RISCZKNCSA-N 249.358 1.667 0 50 BDAA Cn1ncc(Cl)c1C(=O)N1CCCCC1 355961 KRGQOKCRZMRVRH-UHFFFAOYSA-N 227.695 1.700 0 50 BDAA C=CC(=O)N1CCC[C@@H]1c1ccc(N(C)C)nn1 585124601 JERNTPDQPWFCQY-LLVKDONJSA-N 246.314 1.392 0 50 BDAA C[C@@H](C(=O)NOCc1cccnc1)n1cccn1 269524567 NVNXAANRGLWLBL-JTQLQIEISA-N 246.270 1.087 0 50 BDAA C=CC(=O)NC[C@@H]1CCN(C(C)(C)C)C1 692974233 ZISSMNHCWYFKIG-JTQLQIEISA-N 210.321 1.409 0 50 BDAA CS(=O)(=O)Cc1ccc(-c2ccnnc2)nc1 1875249732 UMYSEJHUUDGBFV-UHFFFAOYSA-N 249.295 1.083 0 50 BDAA NC(=O)c1ccc(F)cc1C(F)(F)F 156150 HRJKVZCCWLPFMF-UHFFFAOYSA-N 207.126 1.943 0 50 BDAA in-vitro CC(C)[C@@H](C(N)=O)n1cc(Br)cn1 306529083 BZTNFOMGBZQRSL-ZETCQYMHSA-N 246.108 1.328 0 50 BDAA Cc1c(I)cc[nH]c1=O 117898512 LZEJTRMIBAFCCR-UHFFFAOYSA-N 235.024 1.288 0 50 BDAA in-vitro C[C@@H]1CCCC[C@H]1OCC(=O)N1CC[C@@H](N)C1 237390385 KYNCUGOBBODYQY-IJLUTSLNSA-N 240.347 1.141 0 50 BDAA CC(C)[C@H]1CNCCN1C(=O)OC(C)(C)C 12955176 NZTWGWFHWJARJX-SNVBAGLBSA-N 228.336 1.851 0 50 BDAA in-vitro COC(=O)c1cocc1Br 261215963 RXFZGIPOUVVZBK-UHFFFAOYSA-N 205.007 1.829 0 50 BDAA CCCCCCNc1nc(=O)c(C)n[nH]1 5009476 NQZLUOWWOBDAMO-UHFFFAOYSA-N 210.281 1.466 0 50 BDAA O=C(O)Cc1ccccc1OC(F)F 2560138 HQSIEUGDICOLBI-UHFFFAOYSA-N 202.156 1.915 0 50 BDAA in-vitro CCCN(CCO)C(=O)OC(C)(C)C 22015946 FVLOTNCJFRUPFT-UHFFFAOYSA-N 203.282 1.626 0 50 BDAA in-vitro CCc1occc1C(=O)N[C@H](C)C(=O)O 234168463 YZURRSHDCLXCDG-ZCFIWIBFSA-N 211.217 1.045 0 50 BDAA C=CC(=O)N[C@H]1CCO[C@@H](c2cccnc2)C1 820437573 YTXLJZQDZTXTMS-NWDGAFQWSA-N 232.283 1.604 0 50 BDAA C=CC(=O)N[C@H]1c2ccccc2OC[C@H]1OC 1875369141 SLCRYIDVFDHXNU-YPMHNXCESA-N 233.267 1.437 0 50 BDAA C=CC(=O)NC[C@@H]1CC[C@H]2COCC[C@H]2C1 1875368494 UZOMJNYHZZNWPE-WOPDTQHZSA-N 223.316 1.741 0 50 BDAA O=C(O)c1nccn2ncc(Br)c12 1775956441 BQBUNDDAWVZFBP-UHFFFAOYSA-N 242.032 1.190 0 50 BDAA C=CC(=O)NC(C)(C)[C@@H](O)c1ccccc1 1776003500 USPIGSKUQQNZDW-LBPRGKRZSA-N 219.284 1.801 0 50 BDAA CC(C)=CC(=O)N(CC(=O)O)C1CCOCC1 236721710 BCFPQTDOGZEAQM-UHFFFAOYSA-N 241.287 1.045 0 50 BDAA N[C@H]1CCN(Cc2ccc(C(F)(F)F)nc2)C1 534632389 UVUGZJJONNMFLC-VIFPVBQESA-N 245.248 1.633 0 50 BDAA CCC1=NO[C@H](CN2CCC(COC)CC2)C1 824372335 YXZCTHRMOFKNHE-ZDUSSCGKSA-N 240.347 1.900 0 50 BDAA COc1ccc(-c2c(C)nn(C)c2N)cc1OC 45339 KXBJLSJCSDALMO-UHFFFAOYSA-N 247.298 1.995 0 50 BDAA CCOC(=O)CSc1nc(CC)n[nH]1 285714 BZOZGJQCWOWAFO-UHFFFAOYSA-N 215.278 1.022 0 50 BDAA CN(C)S(=O)(=O)NC1CCCCCC1 2183552 JCDCIKMOVIZSRX-UHFFFAOYSA-N 220.338 1.105 0 50 BDAA COC(=O)[C@@H]1CC(=O)OC12CCCCC2 3902360 CWZOQLTZSMTILL-QMMMGPOBSA-N 212.245 1.425 0 50 BDAA O=c1cc(CN2CCCC2)nc2sccn12 7785929 AIMHTKLCVYNZEA-UHFFFAOYSA-N 235.312 1.352 0 50 BDAA Cc1nccc(N[C@@H](C)C(=O)N2CCCCC2)n1 134779120 FYYDWQDAXVMOFP-JTQLQIEISA-N 248.330 1.598 0 50 BDAA Cc1ccc(/C=C/C(=O)N2CCNCC2)c(C)c1 229016936 VOZCHRUSXBPHJY-AATRIKPKSA-N 244.338 1.748 0 50 BDAA Cc1nccc(N[C@@H]2CCC[C@H]2N(C)C)n1 309900083 HGDLTOIAEVMXDS-GHMZBOCLSA-N 220.320 1.680 0 50 BDAA C[C@@H]1C[C@@H](C)[C@@H](C)N(C(=O)c2nnc[nH]2)C1 229475273 VGDIRPVHRXQEOL-IWSPIJDZSA-N 222.292 1.311 0 50 BDAA CC[C@@H]1C[C@H]1NC(=O)N1CC[C@@](C)(C(=O)O)C1 233939449 YKRCHGHYTMYENN-KBVBSXBZSA-N 240.303 1.291 0 50 BDAA CCOC(=O)[C@H]1CC(=O)Nc2ccccc21 32189199 WSBUDAJUVYHBLM-VIFPVBQESA-N 219.240 1.676 0 50 BDAA CC(C)(C)OC(=O)N[C@@]1(C(=O)O)CC1(F)F 39326159 FLCKECWKJDRFQF-MRVPVSSYSA-N 237.202 1.374 0 50 BDAA c1nnsc1CN1CCCc2n[nH]cc21 333452720 YXQOIRBYYJLENR-UHFFFAOYSA-N 221.289 1.214 0 50 BDAA CCNC(=O)[C@@H](C)NC1Cc2ccccc2C1 36795341 OEXBBQPWZUQSBY-SNVBAGLBSA-N 232.327 1.268 0 50 BDAA CC[C@](C)(CC(=O)O)NC(=O)[C@@H]1C[C@H]1C 253370507 RQWZKMWZZVGNCL-SOCHQFKDSA-N 213.277 1.402 0 50 BDAA CONC(=O)c1cc(Br)ccc1F 218317571 JJZUHIFIYLYGCA-UHFFFAOYSA-N 248.051 1.879 0 50 BDAA CC1(CNC(=O)c2ccncc2O)CCC1 177360801 SAWHRZXBAVOLSA-UHFFFAOYSA-N 220.272 1.707 0 50 BDAA COC(=O)c1cnc(Br)c(C)c1 40448306 PZHHVEKWOYHXMK-UHFFFAOYSA-N 230.061 1.939 0 50 BDAA CCCn1nccc1-c1cc(N(C)C)nc(N)n1 426384010 XFRYPPCDQKOXLM-UHFFFAOYSA-N 246.318 1.398 0 50 BDAA O=S(=O)(c1ccccc1)N1[C@H]2CC=CC[C@H]21 45069994 JCPAWVGXPJUPIL-FUNVUKJBSA-N 235.308 1.778 0 50 BDAA CC1(C)CN(CCCn2ccnc2)C[C@]1(C)O 91548722 LEAMEHMSULCRAX-ZDUSSCGKSA-N 237.347 1.366 0 50 BDAA Cc1c(CN2CCC(CF)CC2)cnn1C 295112395 VFKISQLNZZXGQD-UHFFFAOYSA-N 225.311 1.910 0 50 BDAA Cc1cnc(-c2noc(C3CCOCC3)n2)nc1 252538753 NGTUIXBRFYXBFB-UHFFFAOYSA-N 246.270 1.729 0 50 BDAA O=C1NCC[C@@H]2CN(Cc3ccccc3)C[C@H]12 261507628 KLBIDDAWGHRPBL-OLZOCXBDSA-N 230.311 1.255 0 50 BDAA CN(C)c1cccc(CSc2cnn[nH]2)n1 952879094 NAYLWYAOEYDIPD-UHFFFAOYSA-N 235.316 1.558 0 50 BDAA CN(C)C(=O)N1CCC[C@]2(CCO2)CC1 1875289363 LVODDTRQVDRRCV-LLVKDONJSA-N 212.293 1.313 0 50 BDAA CC(C)c1cccc([C@H](N)C2(O)CCNCC2)c1 958528077 IZTHUQCXTUHADL-AWEZNQCLSA-N 248.370 1.924 0 50 BDAA CN(C[C@@H](O)c1cccnc1)c1cnccn1 895935986 NIKJLYRXKHRQRS-LLVKDONJSA-N 230.271 1.041 0 50 BDAA C=CC(=O)N1CCCN(c2cncc(F)c2)CC1 888102184 MPZKGBZPKLKUIR-UHFFFAOYSA-N 249.289 1.445 0 50 BDAA O=C(O)CC[S@](=O)Cc1ccccc1 37921909 BQGYEWHKOUNPSW-CQSZACIVSA-N 212.270 1.410 0 50 BDAA CCOC(=O)c1nc(Cl)ccc1N 91368482 QYJWETQREORXMD-UHFFFAOYSA-N 200.625 1.494 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CC[C@](O)(CF)C1 95644291 KGQUVLLKVOOYQB-JTQLQIEISA-N 219.256 1.328 0 50 BDAA in-vitro Nc1cc2c(Br)cccn2n1 95743264 MMMBISQBDZHRTI-UHFFFAOYSA-N 212.050 1.679 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CCC(=O)[C@@H](F)CC1 97759060 LZHBAHCTFZSVFE-QMMMGPOBSA-N 231.267 1.925 0 50 BDAA in-vitro CC(C)(C)OC(=O)N[C@@H]1CC[S@@](=N)(=O)C1 714948115 XZCUGBZJMGQOJE-KWKYVRJSSA-N 234.321 1.330 0 50 BDAA CC(=O)NCc1nnc(C2CC2)n1C1CC1 680524685 AVDDWWPDSJIXFH-UHFFFAOYSA-N 220.276 1.127 0 50 BDAA Cc1cc(C)c(-c2nc(C)nn2C[C@@H](C)O)cn1 1857675887 HBJWJMFKKCEUKD-SNVBAGLBSA-N 246.314 1.646 0 50 BDAA c1cnc(-c2nnc3n2CCSCC3)cn1 1875250913 BKIHQMFPMQFSMJ-UHFFFAOYSA-N 233.300 1.024 0 50 BDAA COc1ccc(-c2cccc3nc(O)[nH]c23)nn1 1875251244 SMTRRWZWTLTJFH-UHFFFAOYSA-N 242.238 1.734 0 50 BDAA Cc1cc(-c2cnc3c(c2)CCN3C)c(O)nn1 1875251310 XBSZIIBBHOPJRF-UHFFFAOYSA-N 242.282 1.545 0 50 BDAA CC(C)(NC(=O)OCc1ccccc1)C(=O)O 389799 QKVCSJBBYNYZNM-UHFFFAOYSA-N 237.255 1.776 0 50 BDAA in-vitro O=C(Nc1ccc(F)cc1F)[C@@H]1CCCN1 5001350 DGEIDMWGMZQMNY-JTQLQIEISA-N 226.226 1.655 0 50 BDAA COc1cc(C=O)cc(Cl)c1OCC(=O)O 4739216 XJVLKGFEFMCVLZ-UHFFFAOYSA-N 244.630 1.625 0 50 BDAA in-vitro COc1ccc2c(O)c(C(=O)O)cnc2c1 8700758 QROPNBKULZRDMD-UHFFFAOYSA-N 219.196 1.647 0 50 BDAA biogenic,in-vitro COc1ccncc1NC(=O)[C@H]1CCOC1 131493804 HVHSFYHIVBIEAJ-QMMMGPOBSA-N 222.244 1.065 0 50 BDAA C[C@@H]1CN(C(=O)CCc2ccncc2)C[C@@H](C)N1 132719728 ANKXBIRNLBMBKD-VXGBXAGGSA-N 247.342 1.223 0 50 BDAA O=C(O)c1nn2c(c1Br)NCCC2 250878947 UXTVYDJYFLERNQ-UHFFFAOYSA-N 246.064 1.159 0 50 BDAA Nc1ccc(C(=O)NCc2ccccc2)cc1N 5331664 DDTWYVPAQRTKBL-UHFFFAOYSA-N 241.294 1.781 0 50 BDAA O=C1[C@H]2C[C@H]2C(=O)N1c1cc(F)cc(F)c1 12408966 IAQDYNPTIALTIZ-DTORHVGOSA-N 223.178 1.474 0 50 BDAA N=C1NC(=O)/C(=C\c2ccc(F)cc2)S1 12410086 UBOJXIIHHKEVFB-VMPITWQZSA-N 222.244 1.964 0 50 BDAA C[C@H]1CCCC[C@@H]1N1CNC(=S)NC1 14608225 DAOIUOGPJFGLRR-IUCAKERBSA-N 213.350 1.260 0 50 BDAA CCCCSC[C@H](O)CN1CCOCC1 19757266 JPBPKOOCXVJOMC-LLVKDONJSA-N 233.377 1.213 0 50 BDAA NC[C@H]1CCN(C(=O)OCc2ccccc2)C1 4204178 LVZARJOZJFAOQF-GFCCVEGCSA-N 234.299 1.604 0 50 BDAA in-vitro O=C(O)[C@@H]1COc2ccc(Cl)cc2C1 4218625 UTLYAMDODADLNQ-ZETCQYMHSA-N 212.632 1.976 0 50 BDAA in-vitro COc1ccc(N)c(Br)n1 12496094 BUPDRKSRZCMGRP-UHFFFAOYSA-N 203.039 1.435 0 50 BDAA in-vitro CCOc1ncccc1C(=O)N[C@@H]1C=CCC1 855420411 BUKPYABACLVVBS-SNVBAGLBSA-N 232.283 1.929 0 50 BDAA C[C@@H]1CCN(C(=O)[C@H](CN)c2ccccc2)[C@@H]1C 237374015 BUXCMGQFLAVFFM-YRGRVCCFSA-N 246.354 1.986 0 50 BDAA CC(C)(C)CCNS(=O)(=O)c1ncc[nH]1 309095046 CLMLSOCDFBCTBN-UHFFFAOYSA-N 231.321 1.124 0 50 BDAA O=C(N[C@H]1CCC(F)(F)[C@@H]1O)c1ccccc1 2325784200 HGELDZUHMZYPCZ-VHSXEESVSA-N 241.237 1.575 0 50 BDAA COC(=O)[C@H]1[C@H]2C[C@@]1(c1cncc(F)c1)CO2 2325872845 OZAMCUVFZCBQGL-FOGDFJRCSA-N 237.230 1.050 0 50 BDAA CCOC(=O)Cn1nc(C(F)(F)F)cc1C 27744 OYQJSLHHRPECLL-UHFFFAOYSA-N 236.193 1.773 0 50 BDAA O=C(O)Cn1cnc(-c2ccc(F)cc2)c1 346186 GTDZYNSXJFQTDJ-UHFFFAOYSA-N 220.203 1.774 0 50 BDAA O=C1CCCC(=O)c2c(O)ccc(O)c21 401371 OBEWSBMNHGZOOT-UHFFFAOYSA-N 206.197 1.647 0 50 BDAA COC(=O)CNC(=O)c1ccccc1Cl 437252 NVWHFQJYAXGYIN-UHFFFAOYSA-N 227.647 1.243 0 50 BDAA CCS(=O)(=O)NCc1ccc(F)cc1 475724 JMIUAHZLXNCFCV-UHFFFAOYSA-N 217.265 1.265 0 50 BDAA CCOC(=O)[C@@H]1O[C@@]1(C)c1ccccc1 1641694 LQKRYVGRPXFFAV-JQWIXIFHSA-N 206.241 1.864 0 50 BDAA endogenous,in-man Cc1ccc(S(C)(=O)=O)cc1C(=O)O 2661417 KRVIUQHVAZLPNU-UHFFFAOYSA-N 214.242 1.097 0 50 BDAA in-vitro C[C@@H](O)CNC12CC3CC(CC(C3)C1)C2 4126513 BTGYFMZRCNIJRW-HIVKSXORSA-N 209.333 1.926 0 50 BDAA CC(C)C1=CC[C@H](C(=O)O)[C@H](C(=O)O)C1 4863041 OAKIBDGEEQFWHU-DTWKUNHWSA-N 212.245 1.764 0 50 BDAA CCC(=O)Nc1cc(C(=O)O)ccc1OC 6263700 HTEOKAIOWHPYOU-UHFFFAOYSA-N 223.228 1.742 0 50 BDAA CCS(=O)(=O)Nc1cc(OC)cc(OC)c1 6553217 RYAONAOMTGHRBY-UHFFFAOYSA-N 245.300 1.465 0 50 BDAA CSc1ccc(C(=O)c2[nH]c(=O)[nH]c2C)cc1 9225358 ZJKNESGOIKRXQY-UHFFFAOYSA-N 248.307 1.964 0 50 BDAA biogenic,world COc1cccc2c(N)nc(Cl)nc12 26899444 ITKDSMATEOCBLJ-UHFFFAOYSA-N 209.636 1.874 0 50 BDAA CNC(=O)C[C@@H](C)N(C)CC1CCCC1 65375538 GEMNLOOISZSVIN-SNVBAGLBSA-N 212.337 1.633 0 50 BDAA Cc1cccc(OC/C=C/CN2CCNCC2)c1 23116697 BRGYSPDRAKLTJA-NSCUHMNNSA-N 246.354 1.835 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2CC[C@H](N)[C@@H]2C1 26896579 VMUXGMBHACBHJJ-BBBLOLIVSA-N 226.320 1.591 0 50 BDAA CCN(Cc1ccc(CO)o1)C[C@H]1CCCO1 65372652 KZSGWNBETSPIIH-LLVKDONJSA-N 239.315 1.773 0 50 BDAA OCCC(CCO)COCc1ccccc1 306730367 FAAVZSCLLUFTRN-UHFFFAOYSA-N 224.300 1.584 0 50 BDAA Cc1ncc(CNC(=O)N2CC(F)C2)s1 336391895 XOYXQHVGJPHFAC-UHFFFAOYSA-N 229.280 1.315 0 50 BDAA CN(CC(F)F)C(=O)[C@@H]1CCCCS1 336436765 SVJUOKRJCIHGGG-ZETCQYMHSA-N 223.288 1.996 0 50 BDAA Cc1ccc(S(=O)(=O)N(C)C)cc1Cl 218101001 DAUSLMQPEXARSH-UHFFFAOYSA-N 233.720 1.899 0 50 BDAA CC(=O)N[C@@H](COC(C)=O)Cc1ccccc1 71773437 WUFZMBIFIXQZRG-CYBMUJFWSA-N 235.283 1.297 0 50 BDAA O=C(NCc1ccco1)N[C@H]1CC[C@H](F)C1 334170554 BGMHFYIJWCBTDY-IUCAKERBSA-N 226.251 1.969 0 50 BDAA CC(C)N(C)C(=O)c1nnc2ccccc2n1 280673419 BTUQLDUPPKIUHB-UHFFFAOYSA-N 230.271 1.505 0 50 BDAA O=C(NC1CC1)N1C[C@H]2CCCC[C@@H]2C1 175623536 UZVZJCSFBKMZIB-NXEZZACHSA-N 208.305 1.980 0 50 BDAA O=C1CSc2ccccc2N1C[C@@H]1CCNC1 95388235 XJEJDMAHHPSKOK-SNVBAGLBSA-N 248.351 1.735 0 50 BDAA CCn1cc(C(=O)O)c(C2CCOCC2)n1 259334380 OTFVWVBELYQKKG-UHFFFAOYSA-N 224.260 1.495 0 50 BDAA CC(F)(F)COc1cnc(C(=O)O)cn1 575436380 HCIJMNRAIJKSKO-UHFFFAOYSA-N 218.159 1.209 0 50 BDAA COc1ccc2c(c1)C[C@H]([C@H](C)N)CO2 675063920 UARWTXFHULRJFZ-WPRPVWTQSA-N 207.273 1.594 0 50 BDAA CC1=C(C(=O)NCc2ncccc2C)OCCO1 952991256 WBLIGPQGWQUECZ-UHFFFAOYSA-N 248.282 1.285 0 50 BDAA Cc1cc(Br)cnc1CO 90413296 FVMSGXSGQKWTHM-UHFFFAOYSA-N 202.051 1.645 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1C[C@@H]2[C@H](C(=O)O)[C@@H]2C1 100078364 GYEQQDCMLKKYGG-RNLVFQAGSA-N 227.260 1.184 0 50 BDAA in-vitro COCC(C)(C)NS(=O)(=O)c1ccccc1 284037 YIMYRQZBYJIWGX-UHFFFAOYSA-N 243.328 1.390 0 50 BDAA Cc1nc2ccccc2n1CCC(=O)O 169355460 ZBXHHZFMTRYXCG-UHFFFAOYSA-N 204.229 1.819 0 50 BDAA in-vitro CC[C@H]1OCCC[C@H]1C(=O)Nc1ncc(C)[nH]1 277320779 QTZORSLFWUMADH-NXEZZACHSA-N 237.303 1.862 0 50 BDAA O=C1CCCCCN1CCCNc1cnccn1 192903731 QUGUMGHUENNQPK-UHFFFAOYSA-N 248.330 1.681 0 50 BDAA O=C(OC[C@@H]1CCCO1)c1cccc2[nH]ncc12 728763099 OERNTIJXYHWKQX-VIFPVBQESA-N 246.266 1.899 0 50 BDAA CC(=O)c1ccc(NC[C@](C)(O)C2CC2)nc1 678401505 MSYDPKFAWXTPJG-ZDUSSCGKSA-N 234.299 1.857 0 50 BDAA C[C@H](O)CCn1nnc(-c2cccs2)n1 828761576 KOKSYKIVWFBPRG-ZETCQYMHSA-N 224.289 1.173 0 50 BDAA CCc1noc(CNC(=O)c2cnsc2)n1 1857696194 QPSRHXLTBZOCTE-UHFFFAOYSA-N 238.272 1.019 0 50 BDAA Cc1nc([C@H]2CC[C@@H]3CCC[C@@H]32)n(CC(=O)O)n1 1857711778 MEOIYIAIYNAHJR-DCAQKATOSA-N 249.314 1.965 0 50 BDAA CN1CCN(c2ccc(N)cc2Cl)CC1 336653 LOCKPKWGFIBYLB-UHFFFAOYSA-N 225.723 1.674 0 50 BDAA in-vitro CCN(CC(N)=O)C(=O)[C@@H]1CCCC(F)(F)C1 407959644 WWEPNCYUKQQXMK-MRVPVSSYSA-N 248.273 1.146 0 50 BDAA N=c1c(-c2ccccc2)nc2c[nH]ccn1-2 309047467 MTARKLYSKKQPAY-UHFFFAOYSA-N 210.240 1.785 0 50 BDAA Cc1cc(CN=c2nc(C)[nH]s2)cc(C)n1 571393065 PMHJTBFBCGNLJN-UHFFFAOYSA-N 234.328 1.892 0 50 BDAA CCS(=O)(=O)c1ccc(CNC(C)=O)s1 330986474 QBQAGEGQMZSWSZ-UHFFFAOYSA-N 247.341 1.178 0 50 BDAA CC[C@H](C)[C@@](C)(O)CNC(=O)[C@H]1CCCOC1 248233250 BERCWUVYSUSEBW-GVXVVHGQSA-N 243.347 1.326 0 50 BDAA CCN(CC)C(=O)NC[C@@H]1CCCO1 4838139 ZPMUAPGAUCIILL-VIFPVBQESA-N 200.282 1.217 0 50 BDAA CCOC(=O)[C@@H]1Cc2ccccc2NC1=O 34496472 XQLHDHBDHOYWEY-SECBINFHSA-N 219.240 1.361 0 50 BDAA in-vitro C/C=C/CCCC(=O)N1C[C@H]2C[C@H](O)[C@H]2C1 1772710127 VODZDQUZDPZOIG-AMTQMWSRSA-N 223.316 1.572 0 50 BDAA O=C1CCCN1CCCNCc1cccs1 13727395 MJSMTSRQPVMWBQ-UHFFFAOYSA-N 238.356 1.850 0 50 BDAA Cc1ccc2c(c1)NC(=O)C21CCOCC1 166251048 YWGPLHQXFPYOKU-UHFFFAOYSA-N 217.268 1.995 0 50 BDAA NS(=O)(=O)CCc1ccccc1Cl 156955568 ZLWREEJXRGNWIV-UHFFFAOYSA-N 219.693 1.171 0 50 BDAA CC[n+]1c(S(=O)(=O)O)sc2ccccc21 4948310 TXEMEBFCLLLUKO-UHFFFAOYSA-O 244.317 1.455 0 50 BDAA O=C(N[C@@H](c1ncon1)C1CC1)C1CC1 1123958648 ZKCGHKOEFQRICQ-MRVPVSSYSA-N 207.233 1.047 0 50 BDAA CC1CC(C(=O)Nc2c[nH]nc2[C@H]2CCNC2)C1 952891001 RGGDYLXCISZGIG-KYHHOPLUSA-N 248.330 1.471 0 50 BDAA C=CC(=O)N(Cc1cn(CC)nc1C)C1CC1 1875376296 RNRDRGHRHYRKNC-UHFFFAOYSA-N 233.315 1.888 0 50 BDAA c1cn2c(n1)CC[C@H](CN[C@@H]1CCSC1)C2 309593511 HQODKOXYKBHZHH-GHMZBOCLSA-N 237.372 1.541 0 50 BDAA C[C@H](CNC(=O)N1CCCC1)C(F)(F)F 336081009 YMNFYEPSJINCDQ-SSDOTTSWSA-N 224.226 1.990 0 50 BDAA CCn1cnnc1CN(C)CC[C@H]1CC1(F)F 670441971 QWCNDGISLHAZAI-VIFPVBQESA-N 244.289 1.775 0 50 BDAA CCN1C(=S)SC(C)(C)[C@@H]1NO 333364 JODPEJYBNFJCKZ-RXMQYKEDSA-N 206.336 1.424 0 50 BDAA O=C(O)CSc1ccccc1C(=O)O 92914 GMBZSYUPMWCDGK-UHFFFAOYSA-N 212.226 1.562 0 50 BDAA in-vitro Cc1n[nH]c(C)c1S(=O)(=O)N1CCCCC1 428634 SCGLAYSDNYDXAL-UHFFFAOYSA-N 243.332 1.201 0 50 BDAA CC1=NN(c2ccc(C(=O)O)c(N)c2)C(=O)C1 1125800 SBMYEIMIYRGZDX-UHFFFAOYSA-N 233.227 1.080 0 50 BDAA Cc1ccc([C@@H]2C=C(C(=O)O)NC(=O)N2)cc1 2580680 KQYYDIRBSOVKSK-VIFPVBQESA-N 232.239 1.317 0 50 BDAA CCCCNS(=O)(=O)c1ccc(F)cc1 2745328 RGFXUQFSTLVNLJ-UHFFFAOYSA-N 231.292 1.904 0 50 BDAA in-vitro Cc1cccc(CN2CCC[C@@H](O)C2)c1 3684175 IEQVIRPBXZULDT-CYBMUJFWSA-N 205.301 1.952 0 50 BDAA COc1cccc2c(=O)c(C(=O)O)cn(C)c12 26507957 LALQCDCNTGGOTK-UHFFFAOYSA-N 233.223 1.245 0 50 BDAA biogenic Cc1cccc(N[C@H]2CC(=O)N(N(C)C)C2=O)c1 100328230 YNCGZMZLBGONML-NSHDSACASA-N 247.298 1.011 0 50 BDAA NS(=O)(=O)c1cc(C(F)(F)F)ccc1F 27546588 UQNWALSRFRMXJA-UHFFFAOYSA-N 243.181 1.492 0 50 BDAA Cc1ccnc(N2CCC[C@H]3CN(C)CC[C@H]32)n1 230166362 KFZXUQOAMHIKAQ-QWHCGFSZSA-N 246.358 1.706 0 50 BDAA O=c1[nH]c(N2CCCC2)nc2ccccc12 337999 KSDABWGBZQUTRR-UHFFFAOYSA-N 215.256 1.523 0 50 BDAA O=Cc1ccc(I)cc1O 39320182 UPUMRAVJDXWXMP-UHFFFAOYSA-N 248.019 1.809 0 50 BDAA CC(=O)O[C@H](C(=O)O)c1c(F)cccc1F 4109925 CQSJHKQABRHBQV-VIFPVBQESA-N 230.166 1.654 0 50 BDAA Cc1nc(=N)c(CSc2ccccn2)cn1C 1534067605 NUSLXPBOOORDNM-UHFFFAOYSA-N 246.339 1.895 0 50 BDAA CCOC(=O)c1cc2c([nH]c1=O)CCCC2 38700865 VWXDFGFPIDIOBI-UHFFFAOYSA-N 221.256 1.430 0 50 BDAA O=S(=O)(Cc1ccccc1)[C@H]1CCOC1 334903984 XNRYBRKRKYBNAJ-NSHDSACASA-N 226.297 1.390 0 50 BDAA CCCCCC[C@@H](O)CN(CC)CCO 240934470 JCINBNKBNVPKNP-GFCCVEGCSA-N 217.353 1.632 0 50 BDAA c1cc(CCNC[C@H]2CCCO2)ccn1 32919818 MLKWJDBNORRIQL-GFCCVEGCSA-N 206.289 1.393 0 50 BDAA NC(=O)c1cccnc1N[C@H]1CCSC1 32590250 XCKPGQMEWXEVIQ-ZETCQYMHSA-N 223.301 1.098 0 50 BDAA O=C1OCC[C@@H]1CCO[C@@H]1CCCCO1 45072094 DVYHOFKVLQBDMF-VHSXEESVSA-N 214.261 1.483 0 50 BDAA Cc1cc(NN)ccc1C(=O)NC1CCOCC1 159897702 GANMZQVQLBQGQM-UHFFFAOYSA-N 249.314 1.189 0 50 BDAA Cc1nc2nc(Cl)cc(Cl)n2n1 86005569 JLQBKJYNOAHPBO-UHFFFAOYSA-N 203.032 1.740 0 50 BDAA CC[C@@H](Cn1ccnc1)NC(=O)c1cccn1C 223857958 NSBVNRSXHGCBLW-NSHDSACASA-N 246.314 1.430 0 50 BDAA Cc1cc(C(=O)N[C@@H](CN)C2CCCC2)on1 235838866 PBNJELIPASERNM-JTQLQIEISA-N 237.303 1.230 0 50 BDAA CN(C(=O)OC(C)(C)C)[C@@H]1CCNC[C@H]1F 141513373 VGCKWWMMIKCCKU-RKDXNWHRSA-N 232.299 1.553 0 50 BDAA O=C(Nc1cncc(F)c1)N[C@H]1CCSC1 96133319 WWBRKBHXXQUTGG-QMMMGPOBSA-N 241.291 1.848 0 50 BDAA CC1CCN(Cc2cc3n(n2)CCCNC3)CC1 601013353 PGKVGAUNADOKPV-UHFFFAOYSA-N 248.374 1.608 0 50 BDAA O=C1NCCCCCCN[C@H]2CCC[C@@H]12 257175726 BMWVYXFGEQCOFA-MNOVXSKESA-N 210.321 1.435 0 50 BDAA C=CC(=O)N1CCC[C@@H]([C@H](O)C(F)(F)F)C1 1776003380 MIGJSKUAKKVIRM-APPZFPTMSA-N 237.221 1.334 0 50 BDAA C[C@H]1C[C@@H](C)CN(C(=O)c2nnc[nH]2)[C@H]1C 166804892 VGDIRPVHRXQEOL-VGMNWLOBSA-N 222.292 1.311 0 50 BDAA CCNc1nc(SC)ncc1C(=O)OCC 90460164 LBZSUTCUDDWYRI-UHFFFAOYSA-N 241.316 1.807 0 50 BDAA in-vitro COC(=O)c1ccc(C(N)=O)cc1Cl 168300254 DYKIYKUVRSEPGB-UHFFFAOYSA-N 213.620 1.226 0 50 BDAA CC1(C)CN(c2cnc3ccccc3n2)CCN1 212717905 ZOSFMTGRLAFGJC-UHFFFAOYSA-N 242.326 1.818 0 50 BDAA c1ncc(OCc2nnc(C3CC3)s2)cn1 901704456 UJTVPOARKSOXFG-UHFFFAOYSA-N 234.284 1.785 0 50 BDAA O=C(c1ccc(Cl)nc1)N1CCCC1 413114 XLCWRTHBRZQKJL-UHFFFAOYSA-N 210.664 1.971 0 50 BDAA in-vitro NC(=O)[C@@H]1CCCN(CCc2ccccc2)C1 278275 XFPABKXIZOYZBL-CYBMUJFWSA-N 232.327 1.426 0 50 BDAA CC1(C)SC(C)(C)N(C=O)[C@H]1C(=O)O 397916 QEIKJZZSMZXSAI-LURJTMIESA-N 217.290 1.160 0 50 BDAA in-vitro CC(C)n1cc(CN(C)[C@H]2CCN=C2O)nn1 329648086 BMYWILSBZHVCLL-JTQLQIEISA-N 237.307 1.020 0 50 BDAA CCNCCc1nc2ccc(F)cc2[nH]1 19089166 WJQCOAYHCQSXPZ-UHFFFAOYSA-N 207.252 1.854 0 50 BDAA in-vitro C[C@H](C(=O)O)N(C)C(=O)[C@H]1C[C@@H]1c1cccnc1 155903705 XENHMTYDWHZUSZ-IEBDPFPHSA-N 248.282 1.117 0 50 BDAA COC(=O)c1ccc2c(c1)CCCC2=O 34528429 QMICDTYERUBTNO-UHFFFAOYSA-N 204.225 1.992 0 50 BDAA in-vitro CC(C)CC(=O)N1CCCC[C@H]1C(=O)O 11638560 PTXXCRICEBFHRL-VIFPVBQESA-N 213.277 1.498 0 50 BDAA O=c1[nH]nc(Cc2ccncc2)c2ccccc12 12341445 NIQMWTLRDNQDIA-UHFFFAOYSA-N 237.262 1.909 0 50 BDAA in-vitro COC(=O)c1ccc(/C=C/C(=O)O)cc1 1384235 PVHMYONDAPXJSB-QPJJXVBHSA-N 206.197 1.571 0 50 BDAA biogenic,in-vitro Cn1ccnc1C(=O)c1ccccc1F 978182 CRHRYUUOKSCFMK-UHFFFAOYSA-N 204.204 1.790 0 50 BDAA in-vitro COC(=O)c1cnc(N)c(Br)c1 19850857 LNTAAMVZKGYIIA-UHFFFAOYSA-N 231.049 1.213 0 50 BDAA in-vitro C=CC(=O)Nc1ccc2c(c1)N(C)CCO2 848979678 XEBWUNYEMDWTRI-UHFFFAOYSA-N 218.256 1.640 0 50 BDAA CN1CCN(Cc2ccc(F)c(F)c2)CC1 22454262 MYLAKVPHJIRVHM-UHFFFAOYSA-N 226.270 1.712 0 50 BDAA COCC1(CNC2CSCCSC2)CC1 534648734 NFTGKIOJXCHZDE-UHFFFAOYSA-N 247.429 1.851 0 50 BDAA COC(=O)c1cc2c(=O)[nH]ccc2s1 238389766 JYSNMCKDOVFOQC-UHFFFAOYSA-N 209.226 1.376 0 50 BDAA in-vitro O=C(Nc1c[nH]nc1-c1cnccn1)C1CC1 2325784568 VHSWCQUKJPYBLS-UHFFFAOYSA-N 229.243 1.215 0 50 BDAA C=CC(=O)N1CC(c2nc3ccccc3[nH]2)C1 2325890180 MKUFEVOXFTXOCK-UHFFFAOYSA-N 227.267 1.675 0 50 BDAA CCOC(=O)c1ccc(NS(C)(=O)=O)cc1 29516 AOBNSCYTCGBVQR-UHFFFAOYSA-N 243.284 1.235 0 50 BDAA Cc1ccc2nc(NS(C)(=O)=O)sc2c1 30996 VZKONKADGOAYGR-UHFFFAOYSA-N 242.325 1.976 0 50 BDAA COC(=O)C1=C(C)N(Cc2ccccc2)C(=O)C1 186650 ORIPNIQPGGPXCK-UHFFFAOYSA-N 245.278 1.866 0 50 BDAA CN(C)CCNC(=O)c1c[nH]c2ccccc12 309293 LJTWZMMVQFDGPD-UHFFFAOYSA-N 231.299 1.459 0 50 BDAA biogenic CC(=O)CC(=O)Nc1ccc(NC(C)=O)cc1 449496 PNVSDRLLBNUJBE-UHFFFAOYSA-N 234.255 1.563 0 50 BDAA CC(=O)O[C@H]1C(=O)c2c(C)noc2CC1(C)C 506685 PTTLSSYGYPMXGX-NSHDSACASA-N 237.255 1.680 0 50 BDAA O=C(O)CCS(=O)(=O)Cc1ccccc1 4512996 DXVJEQSCVWZYQP-UHFFFAOYSA-N 228.269 1.076 0 50 BDAA in-vitro CCC[C@H](C)C(=O)N[C@H]1CCSC1=O 4524572 MPVYGOCMNUHQEV-YUMQZZPRSA-N 215.318 1.571 0 50 BDAA O=C(O)c1cc2c(cc1Cl)OCCO2 4840634 IUAKHISFLPLEBC-UHFFFAOYSA-N 214.604 1.809 0 50 BDAA CCOC(=O)[C@H](C)[C@@H](C)NC(=O)NC(C)(C)C 225741411 HDZHOYMDPGVGNF-RKDXNWHRSA-N 244.335 1.672 0 50 BDAA O=C(O)C[C@H](C(=O)O)c1cccs1 22018393 VYDKFRVOLSJYBG-YFKPBYRVSA-N 200.215 1.391 0 50 BDAA COc1ccccc1-c1ccnc2ncnn12 65365325 PABCXJGJQOPIDR-UHFFFAOYSA-N 226.239 1.800 0 50 BDAA COC(=O)C[C@H]1COc2ccccc2NC1=O 22126930 LXYQYRHUAUEDDG-QMMMGPOBSA-N 235.239 1.197 0 50 BDAA biogenic Nc1ccc(C(=O)c2ccc(N)c(N)c2)cc1N 347048 NLNRQJQXCQVDQJ-UHFFFAOYSA-N 242.282 1.246 0 50 BDAA biogenic Cc1cc(C)cc(OC[C@@H]2CNC(=O)O2)c1 897322 IMWZZHHPURKASS-NSHDSACASA-N 221.256 1.791 0 50 BDAA biogenic,fda CSC1(C(=O)NC2=NCCS2)CCC1 170615750 KGDBPILHOFGYII-UHFFFAOYSA-N 230.358 1.491 0 50 BDAA Cc1cc(F)ccc1OC(=O)c1nccnc1N 125042429 ZYSDZYXDBFNTAW-UHFFFAOYSA-N 247.229 1.726 0 50 BDAA CN(C[C@@H]1CCOC1)c1ccc(F)cn1 283862058 UNPNEPLNCCKEER-VIFPVBQESA-N 210.252 1.693 0 50 BDAA O=S(=O)(CCc1ccccc1)[C@H]1CCNC1 40449882 LYOBDBAPSLWXGY-LBPRGKRZSA-N 239.340 1.006 0 50 BDAA CCNC(=O)[C@@H]1CCN(c2ncc(CC)cn2)C1 95390433 ZGZNMHIPOHHKNP-LLVKDONJSA-N 248.330 1.001 0 50 BDAA c1c(C2CC2)n[nH]c1-c1nc([C@H]2CCOC2)no1 96154103 GGUOKALJCKGRCL-QMMMGPOBSA-N 246.270 1.841 0 50 BDAA CC(=O)NC[C@@H]1[C@@H](NC(C)=O)[C@H](C)CC1(C)C 245312379 IWSKRMRWZDNXBI-FXAINCCUSA-N 240.347 1.309 0 50 BDAA O=C(O)c1cccc(-c2cccnc2F)n1 585672409 PCAPJHRWJHJWLO-UHFFFAOYSA-N 218.187 1.981 0 50 BDAA O=C1N[C@@H](C2CCCCC2)C(=O)N2CCC[C@H]12 670467375 GYSSSFMERYPQBX-MNOVXSKESA-N 236.315 1.056 0 50 BDAA O=[S@](O)c1cnn(-c2ccccc2)c1 675061430 VSPVIEOZPWPHGI-UHFFFAOYSA-N 208.242 1.453 0 50 BDAA COC(=O)c1ccc(-c2noc(C)n2)cc1 42684350 MBZDWMKGQVUJQD-UHFFFAOYSA-N 218.212 1.832 0 50 BDAA in-vitro COC(=O)COC(=O)Oc1ccccc1 149411224 REXQYHKFINRJMM-UHFFFAOYSA-N 210.185 1.375 0 50 BDAA Cc1ccccc1OC[C@H](O)C(=O)N1CC=CC1 952968299 BOJMKQNAVKAOSH-LBPRGKRZSA-N 247.294 1.133 0 50 BDAA O=C(O)c1c(O)ccnc1Br 36533466 KOXXROVSDNRBCY-UHFFFAOYSA-N 218.006 1.248 0 50 BDAA in-vitro COc1nc(Br)cnc1Cl 85221626 FXXJHKPFEKHKHZ-UHFFFAOYSA-N 223.457 1.901 0 50 BDAA in-vitro C=CC(=O)N1CCC[C@H](Cc2nccn2C)C1 408525941 UOPONIRSIWXBFN-LLVKDONJSA-N 233.315 1.387 0 50 BDAA CC[C@H](SC)C(=O)N[C@@H]1CCCC[C@H]1O 187131451 DDUGSMSRKOFSLZ-BBBLOLIVSA-N 231.361 1.548 0 50 BDAA CC(C)C(=O)Cn1cnc2cnccc2c1=O 188238015 NCJAOSFDOJEBMG-UHFFFAOYSA-N 231.255 1.017 0 50 BDAA C[C@@H]1CCN(c2cc(Cl)ccn2)C[C@@H]1O 725685081 NZBFFCWTZBZVFJ-SCZZXKLOSA-N 226.707 1.942 0 50 BDAA CC(C)OCCCNc1ccnc(CO)c1 585092890 SJTNSLQRKBAGMC-UHFFFAOYSA-N 224.304 1.801 0 50 BDAA CCc1nnsc1-c1nc(C2CC2)n[nH]1 65387549 MZVNALLHPYFJGS-UHFFFAOYSA-N 221.289 1.763 0 50 BDAA CC(C)(C)C(=O)N1CCOc2ncccc2C1 680838811 KTWMPZZWFJNVRY-UHFFFAOYSA-N 234.299 1.849 0 50 BDAA N=c1[nH][nH]c2ccc(-c3cncc(O)c3)cc12 1857711512 DNBDPWIDLPVVEX-UHFFFAOYSA-N 226.239 1.743 0 50 BDAA CCc1nccn1C[C@H](C)NCCc1cnc[nH]1 1506422723 SOPBJDGMTUCION-NSHDSACASA-N 247.346 1.389 0 50 BDAA COc1cccc([C@H]2C[C@H]2CNC(C)=O)c1 205189909 JXMIGZBMNNLGOQ-WCQYABFASA-N 219.284 1.935 0 50 BDAA OC[C@H]1CCCN(Cc2ccccc2)C1 210020 GEXYNZFTVPXBBB-ZDUSSCGKSA-N 205.301 1.891 0 50 BDAA in-vitro CCOC(=O)[C@H](O)CCc1ccccc1 395671 ZJYKSSGYDPNKQS-LLVKDONJSA-N 208.257 1.543 0 50 BDAA biogenic,investigational CC[C@H](NC(=O)c1ccnn1C)c1ccncc1 158269373 ONQAFYBOLCQIBH-NSHDSACASA-N 244.298 1.696 0 50 BDAA C[C@@H]1CC[C@H](C(=O)Nc2cccnc2)O1 121862918 DIWHSIXQVBRPRS-PSASIEDQSA-N 206.245 1.588 0 50 BDAA C[C@H]1CCCC[C@H]1OCC(=O)N(C)CC(=O)O 237562742 RLAFDPNQCYDNGV-VHSXEESVSA-N 243.303 1.125 0 50 BDAA COC(=O)c1cc(F)c(F)c(OC)c1F 16158229 WRNVSUJHRFXTKQ-UHFFFAOYSA-N 220.146 1.899 0 50 BDAA in-vitro Cc1nnc(SCC2CNC2)s1 169726340 XTXDAWGVLMAKLS-UHFFFAOYSA-N 201.320 1.158 0 50 BDAA C[C@H]1C[C@@H](NC(=O)/C=C/C(=O)O)CC(C)(C)C1 4289055 VJVRSOGEUWANMN-OCIBVNFRSA-N 239.315 1.958 0 50 BDAA CCCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)O 6043291 DUWRESTURQQSES-BDAKNGLRSA-N 213.277 1.404 0 50 BDAA in-vitro Cc1ccncc1NC(=O)CCOC1CC1 1875280377 AETWHZPDRBYLTE-UHFFFAOYSA-N 220.272 1.898 0 50 BDAA C[C@@H]1CNCC[C@@H]1NC(=O)CCc1ccncc1 262818285 PIDYMKMKPSGKNG-YPMHNXCESA-N 247.342 1.128 0 50 BDAA CN(Cc1ccoc1)C1=NC[C@H](C2CC2)N1 2325771389 IHCBROOTFOPWED-LLVKDONJSA-N 219.288 1.449 0 50 BDAA O=C(NC[C@H]1CCCO1)c1n[nH]cc1C1CCC1 2325784460 HUPNYOYJGGPNDZ-SNVBAGLBSA-N 249.314 1.586 0 50 BDAA Nc1cnc(CN2CC[C@@H]([C@H]3CCCO3)C2)cn1 903954710 UBSSUNBNYKIGEK-ZYHUDNBSSA-N 248.330 1.060 0 50 BDAA CC(C)(C)OC(=O)N1CCCC(=O)CC1 1433369 PMLBUVZPRKXMOX-UHFFFAOYSA-N 213.277 1.977 0 50 BDAA in-vitro COc1ccc(-c2n[nH]cc2C(=O)O)cc1OC 4342613 BPEKIIXCDLHWRC-UHFFFAOYSA-N 248.238 1.792 0 50 BDAA Cc1ccc(N2C[C@@H](C(=O)O)CC2=O)cc1F 4839757 DEFUAHXVPYNTKQ-QMMMGPOBSA-N 237.230 1.572 0 50 BDAA CCN(Cc1cccs1)[C@@H]1COC[C@H]1O 225846181 ZMEYSTHXTWSWNP-GHMZBOCLSA-N 227.329 1.330 0 50 BDAA CC(F)(F)c1ccc(S(N)(=O)=O)cc1 113653048 BOMFEECGTBUZMJ-UHFFFAOYSA-N 221.228 1.446 0 50 BDAA C[C@@H]1C[C@]2(O)c3ccccc3N(C)[C@H]2N1 101366214 BCXMVWNDJBSFKC-FXAINCCUSA-N 204.273 1.032 0 50 BDAA COC(=O)/C=C/c1cc2ccc(F)cc2[nH]c1=O 170621756 RMTDSJKOFHAWIC-HWKANZROSA-N 247.225 1.853 0 50 BDAA Cc1cc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)no1 100815164 YRCVTNZXXCNPEO-DTORHVGOSA-N 234.255 1.663 0 50 BDAA COC(=O)C(=O)CC(=O)c1ccc(Cl)cc1 100151158 PIULUHUQDVELBO-UHFFFAOYSA-N 240.642 1.655 0 50 BDAA Clc1cc(N2C[C@@H]3CN[C@@H]3C2)cnc1Cl 28866069 MBQYQLWSBRANKQ-IMTBSYHQSA-N 244.125 1.796 0 50 BDAA investigational CCC1=N[C@@H](NC(=N)N)Nc2cc(C)ccc21 23114633 ZHIAZMPRMACNGC-GFCCVEGCSA-N 231.303 1.386 0 50 BDAA CC(C)(C)OC(=O)NCc1ccc(N)cn1 67172232 SXOULXWJHXPVAX-UHFFFAOYSA-N 223.276 1.689 0 50 BDAA Cc1[nH]n(-c2ccccc2)c(=O)c1CC(=O)O 9614601 CFZCVUCORZBGAZ-UHFFFAOYSA-N 232.239 1.101 0 50 BDAA CSc1nnnn1-c1ccc(F)cc1 1428706 XIZNVTPCHBXVOI-UHFFFAOYSA-N 210.237 1.523 0 50 BDAA O=C(O)c1ccccc1NC(=O)[C@@H]1C[C@@H]1C(=O)O 3135724 FMBZACSQAXLFGC-SFYZADRCSA-N 249.222 1.044 0 50 BDAA CCOC(=O)[C@H](C)C(F)(F)C(=O)OCC 409444122 OODFVRPATPLIRE-LURJTMIESA-N 224.203 1.384 0 50 BDAA COc1cccc(-c2cc(CN)on2)c1 33414671 BQPRFFNPJCWFRY-UHFFFAOYSA-N 204.229 1.809 0 50 BDAA COc1ccc(OC)c([C@@H](N)CC(=O)O)c1 8022377 ITSCOEWJLBLPCK-VIFPVBQESA-N 225.244 1.178 0 50 BDAA Cc1nc(C)c(F)c(NCCCOC(C)C)n1 357572197 QNBFJPHYCQHHKL-UHFFFAOYSA-N 241.310 2.460 0 50 BDAA CNC(=O)NC(=S)Nc1ccccc1 71774251 DZXPGSIXQKFTRP-UHFFFAOYSA-N 209.274 1.312 0 50 BDAA CCCOc1ccc(S(N)(=O)=O)cc1 37023814 GWLVKQMJYAXAFM-UHFFFAOYSA-N 215.274 1.123 0 50 BDAA in-vitro Cc1[nH]ccc1C(=O)N1CC[C@]2(CCCOC2)C1 375323732 KCOTUUWFOWZGOB-CQSZACIVSA-N 248.326 1.966 0 50 BDAA C[C@H]1CN(Cc2cnn[nH]2)CCC1(F)F 336254167 KWSJXODTYBWRAG-ZETCQYMHSA-N 216.235 1.282 0 50 BDAA O=c1[nH]nc2ccc(-c3ccc(Cl)cc3)nn12 45918722 ZZXRFZZRFRYWSZ-UHFFFAOYSA-N 246.657 1.738 0 50 BDAA O=C(C[C@H]1C=CCC1)N1CCO[C@@H](CF)C1 335213263 HHXOUFYDIQDSTC-QWRGUYRKSA-N 227.279 1.540 0 50 BDAA CCCCNC(=O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O 239331199 KHDUOMPZLGJNQN-UKKRHICBSA-N 237.299 1.426 0 50 BDAA O=C(C[C@@H]1CCOC1)NCCc1ccco1 332271264 GKWCSLHJGOIUCV-JTQLQIEISA-N 223.272 1.365 0 50 BDAA OCc1ncc(F)cc1Br 95630948 GRPVJCOEUKZCJA-UHFFFAOYSA-N 206.014 1.476 0 50 BDAA CCC[C@H]1CN(c2cc(C)ncn2)C[C@@H]1N(C)C 91780223 UOOJTENOJDZIEG-STQMWFEESA-N 248.374 1.952 0 50 BDAA CC1(C)CN(Cc2ccccc2)CC(=O)N1 259238275 LKEDHNXDKGBIAT-UHFFFAOYSA-N 218.300 1.397 0 50 BDAA CCn1nc(C)nc1-c1ccc(C(=O)O)cc1 534676072 DPJNBOXRWVTILG-UHFFFAOYSA-N 231.255 1.972 0 50 BDAA CCOC1CN(C(=O)c2cccc(OC)c2)C1 294770060 JOOSEIPHOBFIAF-UHFFFAOYSA-N 235.283 1.556 0 50 BDAA C[C@@H]1CCC(=O)C[C@H]1n1ccc(=O)cc1 725361460 NHUWTIJPGYOEGK-BXKDBHETSA-N 205.257 1.779 0 50 BDAA C=CC(=O)N1CCCC[C@H]1c1nc(C)no1 1336677220 TVSKTIKIMSVDTG-VIFPVBQESA-N 221.260 1.618 0 50 BDAA COc1ccc(Br)nc1F 64034432 SJOBMIWECHDGAY-UHFFFAOYSA-N 206.014 1.992 0 50 BDAA in-vitro Nc1cc(CN2CCO[C@H]3CCC[C@H]32)ccn1 216338397 LUONAPJFCNDVES-NEPJUHHUSA-N 233.315 1.417 0 50 BDAA CN(C(=O)c1ccc(O)nn1)[C@H]1CC1(C)C 408376473 WYFFLILWAKXWHK-QMMMGPOBSA-N 221.260 1.053 0 50 BDAA CC1(C)CC(C(=O)Nc2cc(C(=O)O)[nH]n2)C1 701467291 NOFPQSWDFHYCTD-UHFFFAOYSA-N 237.259 1.483 0 50 BDAA NC1CC(CC(=O)NCCCc2ccccc2)C1 718080511 SYKVCMAPKIMPCX-UHFFFAOYSA-N 246.354 1.863 0 50 BDAA Cc1ccc(CN2C(=O)N[C@@H](C)[C@H](C)C2=O)o1 1615546982 QYUIISLLXYZRNE-IUCAKERBSA-N 236.271 1.664 0 50 BDAA CC[C@H]1C[C@](C(=O)O)(n2ccnc2)CCO1 1875271542 WKKMQCOOOFCSCM-GXSJLCMTSA-N 224.260 1.252 0 50 BDAA CC(F)(F)CNC(=O)[C@@H]1C[C@@H]2C[C@@H](N)[C@@H]2C1 1615001049 KNOIXKUAUBWSBH-FNCVBFRFSA-N 232.274 1.131 0 50 BDAA O=C(CC1CC(F)(F)C1)Nc1cnccn1 334516054 VQPISGSGSLCHGT-UHFFFAOYSA-N 227.214 1.851 0 50 BDAA CC[C@@H]1CCCN([C@H]2COCC[C@@H]2O)C1 252370412 XVICTMDAKGGWOA-WOPDTQHZSA-N 213.321 1.258 0 50 BDAA Cc1cccc(CCN2C[C@H]3C[C@@H](O)C[C@H]3C2)n1 1775978736 VIKBYRWYCRLTNF-AGGWBTHJSA-N 246.354 1.635 0 50 BDAA N[C@@H](Cc1ccccc1)C(=O)Nc1ccccn1 11754340 XTVJYMDZPSHWLC-LBPRGKRZSA-N 241.294 1.590 0 50 BDAA CNC[C@@H](O)COc1cccc(C(F)(F)F)c1 19865047 BBEFWFGTHPTATJ-SECBINFHSA-N 249.232 1.665 0 50 BDAA Cc1[nH]nc(I)c1C 168299782 XJBDMKCJKPUJPM-UHFFFAOYSA-N 222.029 1.631 0 50 BDAA COC(=O)[C@H]1CCN1C(=O)OC(C)(C)C 32098882 FGWUDHZVEBFGKS-SSDOTTSWSA-N 215.249 1.169 0 50 BDAA in-vitro C/C(=C\C(=O)N1CCC[C@H]1c1nn[nH]n1)C1CC1 819445879 VYRFXEZZYNKQRG-JARNTUPDSA-N 247.302 1.220 0 50 BDAA C=CC(=O)N1CC(=O)N(C(C)C)C(C)(C)C1 952888289 SFIIJYJTXSKCJJ-UHFFFAOYSA-N 224.304 1.030 0 50 BDAA COc1nscc1NCc1ncc[nH]1 952993147 FGTOQDRMDGUWOW-UHFFFAOYSA-N 210.262 1.487 0 50 BDAA C=CC(=O)NC[C@@H]1CCC(OC)(OC)C1 1875368259 DISNLHLGUWKUFT-SECBINFHSA-N 213.277 1.078 0 50 BDAA O=C(N[C@H]1CCN2CCCC[C@@H]12)c1ccncc1 298516911 VLSCMGJANNLQQP-STQMWFEESA-N 245.326 1.438 0 50 BDAA CO[C@H]1C[C@@H](CO)N(c2nc3ccccc3[nH]2)C1 310906442 XGKJQUDUWLMZMM-UWVGGRQHSA-N 247.298 1.149 0 50 BDAA Cc1cnc(CN(C)Cc2cccnc2)cn1 339855477 TVEVWKCTIABWPS-UHFFFAOYSA-N 228.299 1.812 0 50 BDAA N[C@H](CO)c1cccc(-c2cncnc2)c1 2325840556 FYMMSELGQZFAPI-GFCCVEGCSA-N 215.256 1.136 0 50 BDAA C[C@]1(C(=O)O)NCCc2c1[nH]c1ccccc21 89549 CNUNWGNKMNLSTM-ZDUSSCGKSA-N 230.267 1.613 0 50 BDAA COc1ccc(NCN2C(=O)CCC2=O)cc1 194145 RHQCCEHGFGFOFZ-UHFFFAOYSA-N 234.255 1.214 0 50 BDAA C[C@@H]1CCc2cc(F)ccc2N1S(C)(=O)=O 473255 KHILBRDQBPRGJI-MRVPVSSYSA-N 243.303 1.926 0 50 BDAA CCCCNC(=O)COc1ccccc1 3201576 BDZRCGPKMDTAFT-UHFFFAOYSA-N 207.273 1.982 0 50 BDAA O=C(O)c1ccc(OCCN2CCCC2)cc1 6681908 WXHIHVWVXVVGAX-UHFFFAOYSA-N 235.283 1.859 0 50 BDAA CC(C)=C1[C@H]2C=C[C@H]1[C@H]1C(=O)NC(=O)[C@H]21 100072382 MOUDGOQQAUDGFJ-KHUVANEUSA-N 203.241 1.027 0 50 BDAA CCOC(=O)[C@@H]1CCCCN1Cc1cccnc1 22591090 ZAAGLAIJWRJUAF-ZDUSSCGKSA-N 248.326 1.999 0 50 BDAA CC[C@H](O)CCNC(=O)Nc1ccc(F)cn1 123426499 BIDKVERLTFJQHW-VIFPVBQESA-N 241.266 1.503 0 50 BDAA NC(=S)N1CCN(c2ccccc2)CC1 2457551 HCZWDNGTDWJGKJ-UHFFFAOYSA-N 221.329 1.052 0 50 BDAA CC1(C)S[C@@H](c2cccnc2)N[C@H]1C(=O)O 2562016 WFIBNIODPWJRHK-IUCAKERBSA-N 238.312 1.648 0 50 BDAA COc1cccc(C(=O)N2CC[C@H](F)C2)c1 334867778 KIHMWXYTVGIGTL-JTQLQIEISA-N 223.247 1.879 0 50 BDAA COc1ccc(S(=O)(=O)NC(C)C)cc1F 32498067 IGGVPGWISLPGMW-UHFFFAOYSA-N 247.291 1.521 0 50 BDAA Cc1nnc(NC(=O)c2ccc(N)cc2)s1 33649568 MUMUKRNKRCYTQB-UHFFFAOYSA-N 234.284 1.681 0 50 BDAA O=C(O)CC[C@]1(CC(=O)O)CCCC(=O)C1 43198718 QRQDKZDAGNETMC-LLVKDONJSA-N 228.244 1.455 0 50 BDAA O=C(O)c1coc(COc2ccccc2)n1 67770724 GXFWHACOECCBKJ-UHFFFAOYSA-N 219.196 1.952 0 50 BDAA O=[n+]1[nH]c(-n2ccnc2)nc2ccc(Cl)cc21 197737641 BUADUHVXMFJVLH-UHFFFAOYSA-N 248.653 1.317 0 50 BDAA in-vitro CCCn1ccnc1CNC(=O)[C@@H](C)OCC 426380349 IFXHWFUFIHFISI-SNVBAGLBSA-N 239.319 1.334 0 50 BDAA Cn1ccnc1[C@@H](NC(=O)c1ccc[nH]1)C1CC1 82277626 QFSJLVSIZSMSEF-NSHDSACASA-N 244.298 1.629 0 50 BDAA NC[C@@H]1CCN(C(=O)/C=C/c2cccc(F)c2)C1 178574721 DBIXCYCRBQPHRB-ITKZLYELSA-N 248.301 1.646 0 50 BDAA CN(C)c1ccc(-c2cccnc2)nn1 143035418 DKJKTICYWZOJJH-UHFFFAOYSA-N 200.245 1.605 0 50 BDAA O=C(N[C@H]1CCCSC1)[C@H]1CC1(F)F 336221031 VUGSBWWEVYQCDK-NKWVEPMBSA-N 221.272 1.653 0 50 BDAA C[C@@H](C[S@@](C)=O)N(C)C(=O)c1ccco1 184388486 HSNVQLHZMZGCCE-VXJOIVPMSA-N 229.301 1.119 0 50 BDAA COC(=O)/C=C/[C@H]1C=CC(O)=C(OC)C1 253532991 HBFPIDWWUXJNAA-YZCDNWJKSA-N 210.229 1.708 0 50 BDAA CS(=O)(=O)c1cccc2ncc(N)cc12 261506692 ABNUYUUFBOJQSY-UHFFFAOYSA-N 222.269 1.221 0 50 BDAA CC[C@H]1CCC(=O)C[C@H]1N1CCCC1=O 725363219 ZJVDIJVEWQICQV-GXSJLCMTSA-N 209.289 1.757 0 50 BDAA COCCCOC(=O)c1ccc2nc[nH]c2c1 585135915 IDXZNQDKUMHYHB-UHFFFAOYSA-N 234.255 1.756 0 50 BDAA COCC1(CNC(=O)Cc2ccccn2)CCC1 584889978 VZMGNFOXYFUHJM-UHFFFAOYSA-N 248.326 1.557 0 50 BDAA CC1=NO[C@](C)(C(=O)N2CCc3nocc3C2)C1 670461606 TXZDFUHQHZMVKY-LBPRGKRZSA-N 249.270 1.114 0 50 BDAA CCC(CC)CN(C)C(=O)CCn1cnnc1 952970572 KYHWTFDXFDACRQ-UHFFFAOYSA-N 238.335 1.563 0 50 BDAA CC(C)NC(=O)CN1CC(Oc2ccccc2)C1 244734974 NQSZSNPVJDUUPK-UHFFFAOYSA-N 248.326 1.274 0 50 BDAA Cc1csc(C(=O)OC[C@H]2CCC(=O)N2)c1 1346021107 UGERMUSLSIMFLV-MRVPVSSYSA-N 239.296 1.492 0 50 BDAA CC(C)(C)OC(=O)N1CCNC[C@@H]1C1CC1 95642331 WRKIMEBHYLJNGY-SNVBAGLBSA-N 226.320 1.605 0 50 BDAA in-vitro CO[C@H](C)C(=O)N1CCCC[C@H]1CCC(=O)O 169148748 SAXWQSZZEBGNSL-ZJUUUORDSA-N 243.303 1.267 0 50 BDAA Cc1cccc(C(=O)OCc2ccc[n+]([O-])c2)c1 170609332 FCZGBDLXKBMTJA-UHFFFAOYSA-N 243.262 1.985 0 50 BDAA Nc1ccc(Cl)c(F)c1N1CCOCC1 170619144 HJLPTQSIBBWPSN-UHFFFAOYSA-N 230.670 1.898 0 50 BDAA in-vitro COC[C@]1(C)CCN(c2nnc(C)c(C)n2)C1 581925174 XLHKAFXKNWKDCP-GFCCVEGCSA-N 236.319 1.351 0 50 BDAA Cn1cccc1C(=O)Nc1c[nH]nc1C1CC1 585130988 IFAJOHZYOUFFLE-UHFFFAOYSA-N 230.271 1.878 0 50 BDAA Oc1ccc2c(c1Br)CNCC2 216324982 HNYKWPYDLXTXQV-UHFFFAOYSA-N 228.089 1.800 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2CC[C@H]1[C@H](O)C2 103539717 VFFQJOPVEDWZCN-LPEHRKFASA-N 227.304 1.767 0 50 BDAA in-vitro CC1(O)CC(C(=O)N[C@H]2CC[C@@H](F)C2)C1 334828917 YDXDCWOIMLGCPD-GWMJWBFUSA-N 215.268 1.154 0 50 BDAA CC(C)[C@@H](O)C1(CNc2cc(F)ncn2)CC1 408525864 XYDXISWPZKLBKA-LLVKDONJSA-N 239.294 1.825 0 50 BDAA Nc1ccnc(OCc2ccccc2)n1 1745727 WLTMBHWSPFMLHL-UHFFFAOYSA-N 201.229 1.638 0 50 BDAA in-vitro CCCCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)O 2741778 PSXSDJFHXYJJFU-ZJUUUORDSA-N 227.304 1.794 0 50 BDAA in-vitro N=C(N)NC(=O)Cc1ccc(Cl)cc1Cl 380158732 ZZTRSXFBDWLTCZ-UHFFFAOYSA-N 246.097 1.546 0 50 BDAA CCOC(=O)c1nnsc1Br 5953119 MBEUYMRLYKXBGT-UHFFFAOYSA-N 237.078 1.477 0 50 BDAA CC(C)(C)c1cc(C(=O)O)nn2cnnc12 12243836 HRMOKNJRTIDFBM-UHFFFAOYSA-N 220.232 1.120 0 50 BDAA O=C1CCNC(=O)c2[nH]c(Br)cc21 13310237 INYSELGLAAADNH-UHFFFAOYSA-N 243.060 1.093 0 50 BDAA COc1ccc(-c2cnc(N)nc2N)cc1 16623186 YAYRKDXDLKNBKG-UHFFFAOYSA-N 216.244 1.317 0 50 BDAA O=c1[nH]c2cnccc2n1CCc1ccccc1 165879078 ZTYWDOVTTODVJC-UHFFFAOYSA-N 239.278 1.967 0 50 BDAA C[C@H]1CC[C@](N)(C(=O)O)c2ccccc21 167450702 PWLGGVXIERHNOG-QPUJVOFHSA-N 205.257 1.823 0 50 BDAA CC(C)(CO)[N@]1C[C@@H]1C(=O)OCc1ccccc1 1857666399 KMFZGKVKVPQUGF-IUODEOHRSA-N 249.310 1.185 0 50 BDAA CCOc1ccc(C(N)=O)cc1OC(C)C 675010545 VMWNYWKKGJCFEZ-UHFFFAOYSA-N 223.272 1.971 0 50 BDAA CC[C@@H]1C[C@@](C(=O)O)(n2ccnc2)CCO1 1875271543 WKKMQCOOOFCSCM-KOLCDFICSA-N 224.260 1.252 0 50 BDAA COCCCOC(=O)Cn1cc2ccccc2n1 837965545 IABOUAMPZNQANT-UHFFFAOYSA-N 248.282 1.616 0 50 BDAA C=CC(=O)NCc1ncc(C(F)(F)F)cn1 820437431 HVJRUEGJYFJWIG-UHFFFAOYSA-N 231.177 1.298 0 50 BDAA CCCN1CCC(NC(=O)OCC)CC1 16604467 XMEHNLVWRNSKSD-UHFFFAOYSA-N 214.309 1.607 0 50 BDAA CN(C(=O)OC(C)(C)C)[C@@]1(C)CCNC1 117055131 YVHLLGDTKFCKHD-NSHDSACASA-N 214.309 1.605 0 50 BDAA COC(=O)CCCN[C@@]1(C)CCO[C@H]1C 234528797 IJWPMOZAUYWHEL-ONGXEEELSA-N 215.293 1.097 0 50 BDAA Cc1[nH]nc2c1CN(C(=O)C[C@@H]1CCOC1)CC2 426590036 UCBBWBNRQRWKSH-JTQLQIEISA-N 249.314 1.029 0 50 BDAA CCOc1nc2ccc(C)cc2c(=O)o1 103636 ZKWXJEXMJCTFIZ-UHFFFAOYSA-N 205.213 1.895 0 50 BDAA CCc1nc2ccccc2n1CCC(N)=O 560686 MQCJPZZICNPJLY-UHFFFAOYSA-N 217.272 1.474 0 50 BDAA CNS(=O)(=O)c1ccc(SC)cc1 571875 IVWUYMKBMRPNDY-UHFFFAOYSA-N 217.315 1.317 0 50 BDAA CC(C)(C)OC(=O)NCCCC[C@@H](N)C(=O)O 2555030 VVQIIIAZJXTLRE-MRVPVSSYSA-N 246.307 1.093 0 50 BDAA biogenic CCN(CC)C1(S(=O)(=O)O)CCCCC1 2577261 RTZAUHIGVYSSRN-UHFFFAOYSA-N 235.349 1.876 0 50 BDAA N=C(N)NC(=N)Nc1ccc(Cl)c(Cl)c1 6091809 ZJAWVBLMRPEUPW-UHFFFAOYSA-N 246.101 1.823 0 50 BDAA N=c1c2c3c(sc2ncn1CCO)CCCC3 100144501 GLIGWMHLDKUHNZ-UHFFFAOYSA-N 249.339 1.448 0 50 BDAA COc1ccc(CN2CCC(=O)CC2=O)cc1 66339321 RWBJCFIEUAGKDV-UHFFFAOYSA-N 233.267 1.387 0 50 BDAA C[C@@H]1C[C@H](O)CN1C(=O)CC(C)(F)F 307706111 WVAQCQOJISCOBP-RQJHMYQMSA-N 207.220 1.013 0 50 BDAA CN(CC(F)F)C(=O)[C@@H]1CCCSC1 336444666 CKVXBZFSVIQDGG-SSDOTTSWSA-N 223.288 1.853 0 50 BDAA CC(C)(C)OC(=O)N[C@H]1CC[C@@H](O)C1 39091349 SBUKINULYZANSP-JGVFFNPUSA-N 201.266 1.425 0 50 BDAA in-vitro C/C(=C\C(=O)N1CCCC[C@H]1C(=O)O)C1CC1 128589772 LXLVBEBWXLVIPS-FBOQAHMBSA-N 237.299 1.808 0 50 BDAA CC(C)(C)C1CC(N[C@@H]2CCS(=O)(=O)C2)C1 334473894 KCJUIRHBTUVEEV-HSOILSAZSA-N 245.388 1.588 0 50 BDAA O=C(/C=C/c1ccc[nH]1)N1CC[C@](O)(C2CC2)C1 373345898 RRVPDPSIFJBHAA-VBROQKIQSA-N 246.310 1.401 0 50 BDAA CSCCC(=O)Nc1cnns1 189566921 QJEWUHQNAQHHJS-UHFFFAOYSA-N 203.292 1.230 0 50 BDAA CN(C)CCOCCOc1ccccc1 146214167 FVDGYOYBDHILKZ-UHFFFAOYSA-N 209.289 1.644 0 50 BDAA CCOC(=O)c1c(O)c2ccsc2[nH]c1=O 95930473 RODNASQPMSZQGR-UHFFFAOYSA-N 239.252 1.472 0 50 BDAA CC(=O)N(C)c1ccccc1CN(C)C 96027765 BCDGDXGWVXARPG-UHFFFAOYSA-N 206.289 1.731 0 50 BDAA OCc1c(Cl)nc(Cl)nc1Cl 91301597 FBNRIAWXHJFJAS-UHFFFAOYSA-N 213.451 1.929 0 50 BDAA CCC[C@@H]1CCC[C@H]1C(=O)N[C@@H](CO)COC 451353975 LRKDSBNURYPTOW-GRYCIOLGSA-N 243.347 1.326 0 50 BDAA Cc1n[nH]c(C)c1CCN1CCN2CCC[C@@H]2C1 299793553 HVHFXOZAGQWPHW-CYBMUJFWSA-N 248.374 1.349 0 50 BDAA NC1(CNC(=O)NC2CCCC2)CCCC1 659424647 YBYPFWBGZWYWFA-UHFFFAOYSA-N 225.336 1.500 0 50 BDAA C=CC(=O)N(CC(F)F)C[C@H]1CCC=CO1 1875365856 CFJSYYNUHZEAJN-SECBINFHSA-N 231.242 1.959 0 50 BDAA CN1CCC(N(C)Cc2ccoc2)CC1 201347 AXLATXFTEKNYOZ-UHFFFAOYSA-N 208.305 1.806 0 50 BDAA C=CC(=O)N[C@@H]1CCC[C@]12CCCCO2 1775998007 YGAXGIDLFTUCIK-ZYHUDNBSSA-N 209.289 1.780 0 50 BDAA C=CC(=O)NC[C@H]1CCN([C@H](C)CC)C1 1776005994 LOMLOACRKZIDCF-GHMZBOCLSA-N 210.321 1.409 0 50 BDAA Cc1nc(CNc2ncc(F)cn2)[nH]c1C 1354265717 AWHVFDVHYHQWCF-UHFFFAOYSA-N 221.239 1.568 0 50 BDAA C/C=C(\C)C(=O)N[C@@H](CC(=O)O)C1CC1 222162305 LKJKPFIHMWDOOG-HMVTZJNGSA-N 211.261 1.322 0 50 BDAA Cn1c(C2CC2)c(N)c(=O)n1-c1ccccc1 109525933 LXLMEVAOWVCWLZ-UHFFFAOYSA-N 229.283 1.636 0 50 BDAA O=c1ccc(F)cn1CCOCC1CC1 170606294 VUBLMCMMBOOUNJ-UHFFFAOYSA-N 211.236 1.414 0 50 BDAA O=[S@]1C[C@@H]2C[C@H]1CN2CC1CCSCC1 602711204 HOIFDHXUWDMWBJ-PGUXBMHVSA-N 245.413 1.335 0 50 BDAA Cc1coc(C(=O)NC2CC(CC(=O)O)C2)c1 718568850 KCIJGNDAAORITR-UHFFFAOYSA-N 237.255 1.571 0 50 BDAA CNC(=O)[C@H](C)Cn1ccnc1-c1ccc(C)o1 1875249195 LIONJSJKJFONJO-SECBINFHSA-N 247.298 1.834 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2C[C@@H](O)C[C@H]1C2 307444620 UYQWTUFQGNHJIK-OPRDCNLKSA-N 227.304 1.767 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1[C@H]2CC[C@@H](C2)[C@@H]1C=O 114967347 SBGUXKCMANRLIX-GUBZILKMSA-N 225.288 1.973 0 50 BDAA Cc1nc2ccccc2n1[C@H](C)C(=O)O 4992667 MZCOUPNAPANBEY-SSDOTTSWSA-N 204.229 1.990 0 50 BDAA in-vitro COc1cc(O)cc(Br)c1O 5357206 CMRLMMCGTLUUHA-UHFFFAOYSA-N 219.034 1.869 0 50 BDAA in-vitro COC(=O)c1ccc(C(=O)OC)c(C)c1 5765186 DXIRJLBDSXBZCS-UHFFFAOYSA-N 208.213 1.568 0 50 BDAA in-vitro O=C(c1cc(F)c[nH]1)N1CCC[C@H]1CF 335977116 PZDCKSWRQBBBRF-QMMMGPOBSA-N 214.215 1.728 0 50 BDAA O=C(O)CSc1ncc(Br)cn1 11804011 GEFXJQVEMVQMSS-UHFFFAOYSA-N 249.089 1.416 0 50 BDAA Cc1cccc(CS(=O)(=O)N(C)C)c1 16579031 KQEXGOCOOSHBJF-UHFFFAOYSA-N 213.302 1.386 0 50 BDAA O=c1oc(-c2ccccc2)nn1C1CCNCC1 16623386 RJIHZTHWMPTLQL-UHFFFAOYSA-N 245.282 1.428 0 50 BDAA COC(=O)Cc1cccc2c1CCNC2 166976959 SIOONWVJMJQSCN-UHFFFAOYSA-N 205.257 1.048 0 50 BDAA NCc1ccc(-c2cccc(CC(=O)O)c2)nc1 1875250542 KLUYKGFXMGVJPT-UHFFFAOYSA-N 242.278 1.834 0 50 BDAA Cc1[nH]c2ccc(C(=O)O)cc2c1CCN 127590 YCNQXJKQBUEVSN-UHFFFAOYSA-N 218.256 1.676 0 50 BDAA in-vitro C[C@@H]1CN(CCCCCF)CC[C@H]1O 225809452 LJYVTSWTJAEFRH-GHMZBOCLSA-N 203.301 1.829 0 50 BDAA O[C@@H]1[C@H]2C[C@@H]3CN(c4nnc(C5CC5)o4)[C@@H]1[C@H]3C2 329214343 KZVXKQRTSPGYKJ-OGBGREFGSA-N 247.298 1.153 0 50 BDAA CCC[C@H](CNc1nccnc1OC)N(C)C 534655499 PKTNXKJFIZYZAR-SNVBAGLBSA-N 238.335 1.627 0 50 BDAA O=C1[C@H](N2CCCC3(CC3)C2)CCN1C1CC1 336309508 OWGMLQALZKJXQU-GFCCVEGCSA-N 234.343 1.626 0 50 BDAA O=C1N[C@H](c2nc(-c3ccccc3)no2)CO1 904236595 PXIRXCVGQSYYMJ-QMMMGPOBSA-N 231.211 1.518 0 50 BDAA CCCn1c(-c2cccs2)n[nH]c1=O 172973 HSAWFSYRDUQPOC-UHFFFAOYSA-N 209.274 1.710 0 50 BDAA COC[C@@H](C)NCc1cc(OC)cc(OC)c1 263815 VIZVBQKOOJYGKL-SNVBAGLBSA-N 239.315 1.828 0 50 BDAA O=C1CCCN1C(=O)c1ccc(F)cc1 291509 GMHITRLRULNSNA-UHFFFAOYSA-N 207.204 1.588 0 50 BDAA CC1=NN(C(=O)c2cccnc2)[C@@](C)(O)C1(C)C 302993 ZIQWZRLDIZCVPK-ZDUSSCGKSA-N 247.298 1.648 0 50 BDAA COc1ccccc1OCC(=O)N(C)C 577652 YZCXFHNGUJROFE-UHFFFAOYSA-N 209.245 1.162 0 50 BDAA c1ccc(C[n+]2ccc(C3=NCCN3)cc2)cc1 2166186 CGYAJLZTEBKJHH-UHFFFAOYSA-N 238.314 1.372 0 50 BDAA C[C@@H]1CCO[C@@]2(O1)C(=O)Nc1ccccc12 4125504 CABHZQQZJZDWNZ-PELKAZGASA-N 219.240 1.617 0 50 BDAA Oc1ccc([C@H]2CN3CCSC3=N2)cc1 6093287 QBEDXUHDXKEDES-SNVBAGLBSA-N 220.297 1.852 0 50 BDAA in-vitro O=[n+]1c2c(n(O)c3ccccc31)CCCC2 103826091 IZFRHKVMYDNDJS-UHFFFAOYSA-N 217.248 1.672 0 50 BDAA CCOc1cc(C)c(Cl)cc1S(N)(=O)=O 54363301 CEGUTKNTHNEKAO-UHFFFAOYSA-N 249.719 1.695 0 50 BDAA CC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CCC1=O 100252251 FTGIVLQZVUPSAJ-SECBINFHSA-N 241.287 1.402 0 50 BDAA NC(=S)Nc1ccc2c(c1)OCCO2 3881087 ZLHUIODCBXKMHO-UHFFFAOYSA-N 210.258 1.113 0 50 BDAA in-vitro CC(C)OC(=O)c1cccnc1N1CC[C@H](N)C1 118347914 IMOVIMGSLCKDOP-JTQLQIEISA-N 249.314 1.184 0 50 BDAA C[C@@H]1CN(C(=O)N(C)C)CCC1(F)F 336007585 UWKOQTMHOPQJNW-SSDOTTSWSA-N 206.236 1.645 0 50 BDAA c1ccc(-c2n[nH]c3c2CCNCC3)cc1 409438499 CWCOSSAMGYKZCU-UHFFFAOYSA-N 213.284 1.765 0 50 BDAA O=C1CCC(c2ccc(-n3ccnc3)cc2)=NN1 1553 VXMYWVMXSWJFCV-UHFFFAOYSA-N 240.266 1.486 0 50 BDAA biogenic,in-man O=C(O)[C@H]1CC=CC[C@H]1C(=O)NCc1ccco1 168405 CKLUNBZKIOXZED-MNOVXSKESA-N 249.266 1.563 0 50 BDAA Cc1cc(CNC(=O)N[C@H]2C[C@@H]3C[C@@H]3C2)ccn1 333725499 KHUQAVOALRZZQE-CLLJXQQHSA-N 245.326 1.988 0 50 BDAA Cc1nnc(S[C@H]2COC(=O)C2)s1 36646342 SJSNVZHGCNGOLB-RXMQYKEDSA-N 216.287 1.254 0 50 BDAA CCOc1ncccc1NC1CCNCC1 38041111 UMUFUXZQATUBAV-UHFFFAOYSA-N 221.304 1.644 0 50 BDAA CCOC(=O)CNc1ccc(C(=O)OC)cc1 72888968 APVZZPVUFDZUSK-UHFFFAOYSA-N 237.255 1.448 0 50 BDAA NC(=O)N1CC[C@@H](Oc2ccc(F)cc2)C1 71773757 DCUTYLZNBVBMMA-SNVBAGLBSA-N 224.235 1.358 0 50 BDAA CC(C)(C)OC(=O)NC1CC2(CNC2)C1 32629369 CBYPCXLWNJUVLF-UHFFFAOYSA-N 212.293 1.263 0 50 BDAA CCC(=O)N1CCN(C(=O)[C@]23CCC[C@H]2C3)C1 335091327 LXYCEYRHTVMCLL-GWCFXTLKSA-N 236.315 1.215 0 50 BDAA COc1cc(OCC2CCNCC2)ccn1 133267073 XKROIVULWDPFSO-UHFFFAOYSA-N 222.288 1.469 0 50 BDAA C[C@@H](C(=O)Nc1nncs1)C(C)(F)F 292835115 PBPZVSYUUQTREZ-BYPYZUCNSA-N 221.232 1.768 0 50 BDAA CC(C)(C)OC(=O)c1ccc(C(=O)O)nc1 95495972 NPQFJFVPQZHGRD-UHFFFAOYSA-N 223.228 1.735 0 50 BDAA CNCC(=O)N1Cc2ccccc2N(C)C[C@@H]1C 237208496 VAUCBCWNPZMWJM-NSHDSACASA-N 247.342 1.073 0 50 BDAA O=Cc1cccc(I)c1O 95932450 HWJJTWWMMHEEAK-UHFFFAOYSA-N 248.019 1.809 0 50 BDAA CN[C@@H](C)C(=O)c1cccc2c1OCO2 95215371 QZMXFYXIDZEAQA-ZETCQYMHSA-N 207.229 1.206 0 50 BDAA in-vitro O=C(O)CN1CC[C@@H](Cc2ccc(CO)cc2)C1 91350821 PDCLCZFVXBFCBY-ZDUSSCGKSA-N 249.310 1.128 0 50 BDAA COCCN1C[C@@H](Cc2cc(C)ccn2)CC1=O 244866714 WBCYRTNRQAWETN-LBPRGKRZSA-N 248.326 1.427 0 50 BDAA CC(C)n1ncc(Br)cc1=O 255190460 XIWLRCRYLCGSOC-UHFFFAOYSA-N 217.066 1.587 0 50 BDAA Clc1ccc(CN2CCNCC2)cn1 34977167 KNJMXYXFQZPYLD-UHFFFAOYSA-N 211.696 1.140 0 50 BDAA in-vitro O=C(O)c1c(Cl)cnc2ccc(O)nc12 575438509 IGRGCHAVRREDRX-UHFFFAOYSA-N 224.603 1.687 0 50 BDAA CC[C@@H]1CCC(=O)C[C@@H]1N1CCOCC1 725363207 ZICJAIVIOZVCNY-PWSUYJOCSA-N 211.305 1.466 0 50 BDAA CO[C@@H]1CCN(C(=O)CN2CCCCCC2)C1 584896328 DRXUHXSXDKLMLD-GFCCVEGCSA-N 240.347 1.110 0 50 BDAA CC[C@@H](N)[C@]1(O)CCN(C(=O)OC(C)(C)C)C1 958528432 OSVAGXQNSGDYID-SKDRFNHKSA-N 244.335 1.096 0 50 BDAA O=c1[nH]ccc2c(Br)[nH]nc12 45028115 ORAOUEGATNRXHQ-UHFFFAOYSA-N 214.022 1.014 0 50 BDAA in-vitro CCC[C@@](C)(CO)NC(=O)c1csnc1C 135433547 JUSDCFZONSVXPP-NSHDSACASA-N 242.344 1.732 0 50 BDAA CC(C)(C)OC(=O)N1CCC2(CC1)C[C@@H]2CN 82049863 KUFZKQLFEAITSM-SNVBAGLBSA-N 240.347 1.982 0 50 BDAA in-vitro C[C@@H]1OCCC[C@H]1C(=O)N1CCc2cnccc21 191905626 RRIFYMQQSNAZOH-CMPLNLGQSA-N 246.310 1.786 0 50 BDAA CO[C@H]1CCN(c2cc(O)nc3cccnc23)C1 663688735 AYGRPDFYGFEEHE-VIFPVBQESA-N 245.282 1.561 0 50 BDAA C=CC(=O)N1CCOC[C@@]1(C)c1ccccc1 888098400 CNTLYGSKKSDKCM-AWEZNQCLSA-N 231.295 1.947 0 50 BDAA C=CC(=O)NCc1noc(-c2cccs2)n1 1262556022 SYSYFFMSJUMYCC-UHFFFAOYSA-N 235.268 1.600 0 50 BDAA CNCCc1nc2ccc(OC)cc2[nH]1 19088951 DMNYXWBUIOGBTG-UHFFFAOYSA-N 205.261 1.333 0 50 BDAA C=CC(=O)Nc1ccc2c(c1)CCNC2=O 820437516 PPANSYRJNPQTOE-UHFFFAOYSA-N 216.240 1.097 0 50 BDAA O=C(O)c1n[nH]c2cc(Br)cnc12 206024878 IZKLWDBZQAFKJY-UHFFFAOYSA-N 242.032 1.419 0 50 BDAA in-vitro Cc1cnn2c(=O)cc(-c3ccccc3)[nH]c12 228386712 XMZOOSVILAXUDK-UHFFFAOYSA-N 225.251 1.998 0 50 BDAA CCOC(=O)c1cnc2nc(C)ccc2c1O 5650703 KPXWNJGVBKCXKB-UHFFFAOYSA-N 232.239 1.821 0 50 BDAA Cc1ccc([C@@H](C)NS(C)(=O)=O)cc1 13938192 FRBZXRILWPTQCF-SECBINFHSA-N 213.302 1.605 0 50 BDAA O=S(=O)(O)c1ccc2ccccc2n1 14983533 ZKIHLVYBGPFUAD-UHFFFAOYSA-N 209.226 1.482 0 50 BDAA CCOc1ccc(C(=O)O)cc1CN(C)C 16624914 SDCWRTSDTCKMLY-UHFFFAOYSA-N 223.272 1.845 0 50 BDAA CC(C)OCCCNC(=O)[C@@]1(C)CCCCN1 136136354 SCNSJKMMYVNCIQ-CYBMUJFWSA-N 242.363 1.450 0 50 BDAA CC(C)(C)OC(=O)N1CCCC[C@H]1CN 4202452 PTVRCUVHYMGECC-VIFPVBQESA-N 214.309 1.735 0 50 BDAA in-vitro COC(=O)c1cccc2c(C(=O)O)[nH]nc12 14985023 OXAGXNBNFPFDPF-UHFFFAOYSA-N 220.184 1.048 0 50 BDAA in-vitro Cc1c(CC(=O)O)c(=O)oc2cc(N)ccc12 57548 QEQDLKUMPUDNPG-UHFFFAOYSA-N 233.223 1.311 0 50 BDAA in-vitro Cn1cc(-c2cc(C(=O)N3CCCC3)n[nH]2)cn1 2325789641 AUSMXSMDHKNDRI-UHFFFAOYSA-N 245.286 1.046 0 50 BDAA CCCN1C[C@H]2[C@H](NC(=O)c3ccccc3)[C@H]2C1 958089463 UFIKSLKETIOYCM-WDNDVIMCSA-N 244.338 1.757 0 50 BDAA CSc1ccc(CNC[C@H](C)O)cc1 360576 BAEDSFSLXSDZME-VIFPVBQESA-N 211.330 1.879 0 50 BDAA Cc1ccc(C(N)=O)c(Br)c1 1621447 RZQOTWSJWWOQHP-UHFFFAOYSA-N 214.062 1.856 0 50 BDAA CC(C)n1ccc2c(cnc3ncnn32)c1=O 9290452 SNYQJPVOESNKKR-UHFFFAOYSA-N 229.243 1.020 0 50 BDAA Nc1cc(C(=O)N2CCOCC2)ccc1Cl 10300732 FUFNDXFDVSYZAL-UHFFFAOYSA-N 240.690 1.395 0 50 BDAA Cc1ccc(OCc2nnn(C)n2)cc1F 226439130 CTLWYGVWSNJZBP-UHFFFAOYSA-N 222.223 1.237 0 50 BDAA COC(=O)c1ccc2c(c1)CC[C@@H](N)C2 113643739 ZERYNGWMVHKAHD-LLVKDONJSA-N 205.257 1.289 0 50 BDAA Cc1ccccc1Cn1cc(C(=O)O)nn1 50213498 WEKWBHDLRBLNOC-UHFFFAOYSA-N 217.228 1.333 0 50 BDAA CC(C)[C@H]1[C@H](O)CC(=O)N1C(=O)OC(C)(C)C 64038092 CTIQWEXQRFSHLG-SCZZXKLOSA-N 243.303 1.539 0 50 BDAA CC(=O)N1CCC(NCCCOC(C)C)CC1 32917399 QJBGNPSVQUTSKJ-UHFFFAOYSA-N 242.363 1.402 0 50 BDAA CN1CCN(CC(C)(C)C)C[C@H]1CCO 39388152 VMFPXZVWNRJRJR-LLVKDONJSA-N 214.353 1.031 0 50 BDAA CCN1C(=O)[C@@H](NC(C)=O)c2ccccc21 117431 GFFXSWPZBYFXHN-NSHDSACASA-N 218.256 1.230 0 50 BDAA CCn1ncc(Br)c1C=O 2559426 KDZYNSUALWYJIU-UHFFFAOYSA-N 203.039 1.478 0 50 BDAA Cc1nnc(CC(=O)N2CCCC23CCC3)o1 330179603 MOJNPMCELLBCCK-UHFFFAOYSA-N 235.287 1.466 0 50 BDAA NC[C@@H]1CCCC[C@@H]1N[C@@H]1CCC[C@@H](CO)C1 261564139 XNCGGGYEBSGQIF-RQJABVFESA-N 240.391 1.645 0 50 BDAA O=C(Cc1cccnc1)NC[C@@H]1CCCOC1 330720521 WVYDTXKDXNZROU-LBPRGKRZSA-N 234.299 1.167 0 50 BDAA NCc1cccc(N2CCCCC2=O)n1 213510554 NNAQLXQKOGUGRB-UHFFFAOYSA-N 205.261 1.057 0 50 BDAA O[C@]12CCCN[C@@H]1c1ccccc1CC2 71773143 TUNXXKUKSSFOOH-OLZOCXBDSA-N 203.285 1.788 0 50 BDAA CCc1nc(C(C)(C)NC(=O)C2CC2)no1 441724325 IGFITCLLZCYHMP-UHFFFAOYSA-N 223.276 1.393 0 50 BDAA O=C(COc1ncccn1)N1CCCCCC1 72437425 LHZKKDWAYGJNSA-UHFFFAOYSA-N 235.287 1.258 0 50 BDAA CC(=O)O[C@]12O[C@H]3[C@@H]4[C@H]5C[C@H]([C@@H]41)[C@@H]1[C@@H]5[C@@H]3[C@@H]12 241653307 PUABQNYIHUDNFT-WTNBUMDUSA-N 218.252 1.032 0 50 BDAA COC(=O)c1cnc2nc(Cl)ccn12 328579642 UNBODHLSIBJAKI-UHFFFAOYSA-N 211.608 1.169 0 50 BDAA Nc1cc(I)cc(CO)c1 91692400 CLLJEYMWCYAIFS-UHFFFAOYSA-N 249.051 1.366 0 50 BDAA O=C(O)[C@@H]1[C@@H]2C[C@H]2CN1C(=O)c1cccs1 247354800 CVMANSFIKWZMOH-OOZYFLPDSA-N 237.280 1.293 0 50 BDAA Cc1cc(CN(CC(N)=O)C(C)C)cs1 294618454 XYBXGZJYQFNARP-UHFFFAOYSA-N 226.345 1.752 0 50 BDAA NC(=O)c1ccc(Br)nc1Cl 263623299 GHYMFKMGFOXHDB-UHFFFAOYSA-N 235.468 1.596 0 50 BDAA NCC[C@@H]1CCCN(c2noc(C3CC3)n2)C1 534588930 ZSIWYTYZSZEFKQ-VIFPVBQESA-N 236.319 1.512 0 50 BDAA Nc1ccccc1NC(=O)Nc1cc[n+]([O-])cc1 585122799 LMEWYWRCRRCXPY-UHFFFAOYSA-N 244.254 1.546 0 50 BDAA O=C(NCC(F)(F)F)c1ccccc1 42236829 MWDZXUOUTGAFAL-UHFFFAOYSA-N 203.163 1.979 0 50 BDAA OCCc1cc(Br)ccc1CO 71250916 XRMJNYPZMSNEOX-UHFFFAOYSA-N 231.089 1.476 0 50 BDAA in-vitro Cc1cc(N2C[C@@H](C)[C@H](C)C2)n2ncnc2n1 301427996 HSZJUMIGOXYWHD-RKDXNWHRSA-N 231.303 1.525 0 50 BDAA COCCCSc1nnc(N)n1C1CC1 192451194 NPNFGNYSTBDALE-UHFFFAOYSA-N 228.321 1.324 0 50 BDAA COC(=O)CCc1ccc(OCCN)cc1 199762276 FZBRINMBFVNTPH-UHFFFAOYSA-N 223.272 1.130 0 50 BDAA CCc1csc(CNCc2cnc[nH]2)n1 1506416768 LWICVUBLSXIPHG-UHFFFAOYSA-N 222.317 1.718 0 50 BDAA Cc1cc(C(=O)O)c2nc(C)n(C)c2n1 238476718 FNEXRRRSMJBGAA-UHFFFAOYSA-N 205.217 1.283 0 50 BDAA CC1(C)CN(S(=O)(=O)C2(C)CC2)[C@H]1C1CC1 336290496 MPRMFOJSTYKPCA-JTQLQIEISA-N 243.372 1.989 0 50 BDAA C[C@@H]1C[C@H]2CNC[C@H]2N1C(=O)C(C)(C)C 238850843 CYHXMDGVHQPUBV-KXUCPTDWSA-N 210.321 1.241 0 50 BDAA in-vitro CN1CCN(c2ccc(C(=O)O)cc2F)CC1 20079765 JYHQNVGKXHJWKL-UHFFFAOYSA-N 238.262 1.276 0 50 BDAA in-vitro Cc1cc(C)cc(C(=O)NN2CCN(C)CC2)c1 5014046 SCBSNKVYYMLWEF-UHFFFAOYSA-N 247.342 1.196 0 50 BDAA CC(=O)Oc1cnc(Br)s1 12359407 HCLZZIJEXPCFKP-UHFFFAOYSA-N 222.063 1.831 0 50 BDAA O=c1c(Cl)cc(C(F)(F)F)cn1O 204107875 OCSWROOOAWWSEH-UHFFFAOYSA-N 213.542 1.758 0 50 BDAA COc1ccc(F)c(C(=O)O)c1OC 32234735 OXYSHPNWRGUQPS-UHFFFAOYSA-N 200.165 1.541 0 50 BDAA in-vitro Cc1cc([C@H]2CCCN2C(=O)c2cnn[nH]2)no1 918320602 RBSDAPCEUIQDKU-SNVBAGLBSA-N 247.258 1.078 0 50 BDAA CN(C)c1cc(C(=O)O)nnc1C1CC1 1775955875 QEFBYVUTHRASPV-UHFFFAOYSA-N 207.233 1.118 0 50 BDAA O=C(N=c1cns[nH]1)[C@@H]1[C@H]2CC(F)(F)C[C@H]21 2325814564 FZPHBVPITUADGR-KCQQBQQISA-N 245.254 1.190 0 50 BDAA Nc1ccc2c(c1)C(=O)N(C[C@H]1CCCO1)C2=O 313039 TTYSIUHVAUMLIP-SECBINFHSA-N 246.266 1.044 0 50 BDAA O=C(O)CC[n+]1csc2ccccc21 392787 YPSFPLNMGAJXHB-UHFFFAOYSA-O 208.262 1.664 0 50 BDAA CC1(C)N(O)CC(c2cccs2)=[N+]1[O-] 438673 BMUZILCLJSNCEM-UHFFFAOYSA-N 212.274 1.488 0 50 BDAA COc1ccccc1N1C(=O)CSC1=O 1227067 UZRHVEPFFWPFSN-UHFFFAOYSA-N 223.253 1.895 0 50 BDAA OCCCNC(=S)NCCc1ccccc1 2783957 ICPMOBDCSQJUFI-UHFFFAOYSA-N 238.356 1.076 0 50 BDAA O=C(O)c1nc(Br)ccc1O 64033978 FSFPFQLFCVKWTG-UHFFFAOYSA-N 218.006 1.248 0 50 BDAA in-vitro COc1ccccc1NC(=O)OCCN(C)C 4774867 BCRUKIRKEVXOOW-UHFFFAOYSA-N 238.287 1.805 0 50 BDAA C=CC(=O)NC[C@@H]1CCN(c2ccccc2F)C1 863971175 HRSURWATWPZCTC-NSHDSACASA-N 248.301 1.954 0 50 BDAA O=C1C[C@H]2C[C@H]1[C@H](O)CC21SCCCS1 101054694 YYDZCJCWWBCYRK-NQMVMOMDSA-N 244.381 1.913 0 50 BDAA O=C1C[C@@H](c2c[nH]c3ccc(F)cc23)C(=O)N1 100427992 MXKLDYKORJEOPR-QMMMGPOBSA-N 232.214 1.437 0 50 BDAA in-vitro COc1ccc2c(=O)c(C(=O)O)cn(C)c2c1 53994662 YPNSCQLEBRLLBB-UHFFFAOYSA-N 233.223 1.245 0 50 BDAA biogenic CC(C)(C)OC(=O)NCC1(N)CCCC1 62151931 JAHRMJAVRFFUPS-UHFFFAOYSA-N 214.309 1.783 0 50 BDAA in-vitro COc1ccccc1N1C(=O)C=CC1=O 53012 LJDGDRYFCIHDPX-UHFFFAOYSA-N 203.197 1.125 0 50 BDAA biogenic,in-vitro Cn1cccc1CNCc1cccnc1 360294 ZDPBQFWFJFPRAL-UHFFFAOYSA-N 201.273 1.710 0 50 BDAA Cc1noc(C)c1C(=O)NC1=NCCS1 2872705 HZOJNBKMNWTKAI-UHFFFAOYSA-N 225.273 1.124 0 50 BDAA C[C@@H](NC(=O)c1cccn1C1CC1)C(=O)O 36856269 ULIURORRIMXWDC-SSDOTTSWSA-N 222.244 1.026 0 50 BDAA C[C@H]1CCN(Cc2cncnc2)CC1(F)F 336363925 BHKSBYRZCCRRPZ-VIFPVBQESA-N 227.258 1.954 0 50 BDAA O=C(CCn1cnnc1)N[C@H]1CC[C@@H]2CCC[C@@H]21 77322755 ALCYLQUTFPMJDU-SRVKXCTJSA-N 248.330 1.363 0 50 BDAA Cc1nc(C(=O)N2CCSCC2)c(C)s1 216027755 SNUYKAZCRIPKDF-UHFFFAOYSA-N 242.369 1.949 0 50 BDAA COc1cccc(CN(C)N)c1Cl 71773261 PDHAWVKJBZTCHJ-UHFFFAOYSA-N 200.669 1.654 0 50 BDAA O=Cc1cccc(C(=O)O)c1Br 220820796 VBVNRCZTFKBHRM-UHFFFAOYSA-N 229.029 1.960 0 50 BDAA CCC1(CC)[C@@H](OC)[C@H](C)[C@H]1NC(N)=O 179743223 AMGLBWAFDPSPRG-HLTSFMKQSA-N 214.309 1.494 0 50 BDAA NC(=O)c1nc(Cl)ccc1Br 85224278 LSZFSZUKHJAFRF-UHFFFAOYSA-N 235.468 1.596 0 50 BDAA Cc1cc(N)n([C@@H](C)c2cnn(C)c2)n1 44500789 HURNFJNJTKPARW-QMMMGPOBSA-N 205.265 1.117 0 50 BDAA CC(=O)[C@H]1C(=O)N[C@@]2(C)C[C@H]1c1ccccc1O2 136757665 WOZDVISMLWEQGO-ZKYQVNSYSA-N 245.278 1.604 0 50 BDAA Cc1cc(N2CC[C@@]3(CCCN3C)C2)ncn1 952882623 NNJVHWYWRKOGCX-ZDUSSCGKSA-N 232.331 1.460 0 50 BDAA Cc1ccc(C)c(CC(=O)N2CCOCC2)c1 33359539 FICOVRBHZVBSIH-UHFFFAOYSA-N 233.311 1.705 0 50 BDAA C=CC(=O)N[C@@H]1c2ccccc2CC[C@@H]1N(C)C 1775994728 SXFLHHDJGXTRRR-DZGCQCFKSA-N 244.338 1.906 0 50 BDAA C=CC(=O)NCc1sc(N(C)C)nc1Cl 1775999190 ALEKAPJJVYZOJO-UHFFFAOYSA-N 245.735 1.665 0 50 BDAA CC(C)(C)[C@@H](NCc1ccsc1)C(N)=O 170603141 YTOHWQQOIMKKRR-VIFPVBQESA-N 226.345 1.738 0 50 BDAA COC[C@@H]1CN(C(=O)c2ccoc2)C[C@@H](C)O1 188467529 CWNAGMRIMDWYNU-KOLCDFICSA-N 239.271 1.156 0 50 BDAA O=C(Nc1ccc(F)cn1)Nc1cc[nH]n1 192294385 NVPQSFVJXDYAIA-UHFFFAOYSA-N 221.195 1.588 0 50 BDAA CC[C@@H](C)C(=O)N[C@@H]1CC[C@H](C(=O)OC)C1 192662884 XBJAFLQAGAHMKT-KXUCPTDWSA-N 227.304 1.490 0 50 BDAA Cc1ccccc1CN[C@@H]1C(=O)NCC[C@@H]1C 193563233 RJOHUIMPKRRQJP-AAEUAGOBSA-N 232.327 1.609 0 50 BDAA COC(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1 56488 WTRWSSDZHQOPJI-LLVKDONJSA-N 233.267 1.208 0 50 BDAA in-vitro COc1ccccc1Cn1nnnc1C 203934907 XJKAQEKTUPMISH-UHFFFAOYSA-N 204.233 1.038 0 50 BDAA CCCCc1nnc2n1CC[C@H](C(=O)OC)C2 1616040563 QQMZBJKVLOHPEY-VIFPVBQESA-N 237.303 1.356 0 50 BDAA Cc1cc(C)nc(-n2cccc2C=O)n1 2582740 SGXKCXMAAXVCKC-UHFFFAOYSA-N 201.229 1.697 0 50 BDAA in-vitro Cc1nsc(C)c1CN1CC[C@@](C)(O)C1 566415252 ZSBROYPLBJBGOJ-LLVKDONJSA-N 226.345 1.717 0 50 BDAA C[C@H](C(=O)c1ccccc1)N1CCOCC1 20413699 PVBUTZWGEJHWSJ-LLVKDONJSA-N 219.284 1.590 0 50 BDAA CN(CC(F)F)C(=O)c1cccc(O)c1 163671059 KDENDNQOWSWZAA-UHFFFAOYSA-N 215.199 1.729 0 50 BDAA O=C(NCC1CC1)c1cn(C2CCCCC2)nn1 11933614 YRARRMILRZLSMU-UHFFFAOYSA-N 248.330 1.923 0 50 BDAA CCS(=O)(=O)NCc1ccc(OC)cc1 371857 YRZJXVQHSQRNNK-UHFFFAOYSA-N 229.301 1.135 0 50 BDAA Nc1ccccc1OCCCN1CCOCC1 19731972 SUPPRSJVZCKKOZ-UHFFFAOYSA-N 236.315 1.370 0 50 BDAA O[C@@]1(c2ccccc2)C[n+]2ccccc2CO1 169568878 VLMCURCRDFPITH-AWEZNQCLSA-N 228.271 1.350 0 50 BDAA Cc1ccc(C)c(CNC(=O)c2cn[nH]n2)c1 206653362 WGPBVOUKOVAWPZ-UHFFFAOYSA-N 230.271 1.352 0 50 BDAA N[C@H]1C[C@H]2CC[C@@H]1N2c1cnc2ccccc2n1 1857683118 VSURLRGMQJXQEX-NRUUGDAUSA-N 240.310 1.698 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@H](CC(=O)O)C1 1420822 SKEXQIJIXQSFRX-MRVPVSSYSA-N 229.276 1.718 0 50 BDAA in-vitro O=C(O)c1ccc(NC(=O)C2CC2)cc1 2597409 RXFRECYQSDDFRO-UHFFFAOYSA-N 205.213 1.733 0 50 BDAA in-vitro COC(=O)c1cccc(C(F)(F)F)n1 19616205 AYABEJGGSWJVPN-UHFFFAOYSA-N 205.135 1.887 0 50 BDAA in-vitro CSCCCCNC(=O)[C@H]1CCC[C@@H](N)C1 158411043 OHSLLOJTRULSBC-WDEREUQCSA-N 244.404 1.763 0 50 BDAA CC1(C)[C@H]2CC[C@]13CS(=O)(=O)[N@]1O[C@]13C2 1857524349 GBBJBUGPGFNISJ-ASXGKARISA-N 229.301 1.100 0 50 BDAA C[C@H](O)CN(CCc1ccccc1)C[C@H](C)O 761379 XHHPEPNGSHCDHQ-STQMWFEESA-N 237.343 1.293 0 50 BDAA CCN(CC(F)F)C(=O)c1cc(C(=O)O)co1 263315376 HMXCIARIWRWNGK-UHFFFAOYSA-N 247.197 1.705 0 50 BDAA OC1([C@@H]2CCCCN2C[C@H]2CCCCO2)CC1 335157475 NULDEVOHDJCRAV-OLZOCXBDSA-N 239.359 1.935 0 50 BDAA O=c1cnc2ccccc2n1C[C@H]1CCCCO1 95361214 QICKZMKAOZFWJW-LLVKDONJSA-N 244.294 1.966 0 50 BDAA CCc1cncc(C(=O)N[C@@H]2CCN[C@H]2C)c1 2325795174 LTLKZKRWUFRPRO-JOYOIKCWSA-N 233.315 1.124 0 50 BDAA O=C(NCc1ccco1)c1ccccc1O 35205 WWBUXXNYYBDQHB-UHFFFAOYSA-N 217.224 1.915 0 50 BDAA O=C(O)c1cc(O)c(Br)c(O)c1 56611 NUTRHYYFCDEALP-UHFFFAOYSA-N 233.017 1.559 0 50 BDAA in-vitro O=C(O)CS(=O)(=O)c1ccc(Cl)cc1 168228 IAONCYGNBVHNCT-UHFFFAOYSA-N 234.660 1.198 0 50 BDAA CCOC(=O)C(=O)c1c(C)cc2ccccn12 2479968 JOTRBOXKCFHVLY-UHFFFAOYSA-N 231.251 1.994 0 50 BDAA CCc1ccc(CN2C[C@H](C(=O)O)CC2=O)cc1 2870472 YLEUWWPOJSSBGF-GFCCVEGCSA-N 247.294 1.682 0 50 BDAA COc1cc2c(cc1-c1cnc(=N)[nH]c1)OCO2 2356159549 GKWRMYQTIXRMGF-UHFFFAOYSA-N 245.238 1.293 0 50 BDAA COc1ccccc1Cc1nnc(N)s1 3716255 GJXNLMJPQNHNDL-UHFFFAOYSA-N 221.285 1.720 0 50 BDAA CCOC(=O)Cc1csc(S)n1 4228109 ZIXKPHHHPPZJFK-UHFFFAOYSA-N 203.288 1.537 0 50 BDAA in-vitro C=CC(=O)N[C@@H]1C[C@]1(F)c1ccccc1 863970614 ORIJTPWEUSWVAG-PWSUYJOCSA-N 205.232 1.926 0 50 BDAA COc1c(C=O)cnn1-c1ccccc1 308769828 QGUHTNVWQODDNG-UHFFFAOYSA-N 202.213 1.693 0 50 BDAA Cc1cn(C(C)(C)C(=O)N2CC3CC2(C)C3)cn1 864072919 ROGYAPRLANIETH-UHFFFAOYSA-N 247.342 1.938 0 50 BDAA Cc1cc(=O)n2c3ccccc3nc2n1C 9421553 SOMMGLYKZALCBH-UHFFFAOYSA-N 213.240 1.495 0 50 BDAA CN(CC(=O)O)Cc1cc(-c2ccncc2)no1 67757526 AIAFSSBEJSYGPM-UHFFFAOYSA-N 247.254 1.253 0 50 BDAA C[C@H](NC(=O)CC[C@H]1CCCO1)[C@@H]1CCCO1 229197745 NBMUMQLJILOCAB-TUAOUCFPSA-N 241.331 1.629 0 50 BDAA CNC[C@@H]1CCCN1C(=O)Cc1cccc(C)c1 122570046 NXHXFRRYBDYYHP-AWEZNQCLSA-N 246.354 1.748 0 50 BDAA Clc1nc(Cl)c2c(n1)CCNCC2 35269967 RBVKAUNFZLPMEO-UHFFFAOYSA-N 218.087 1.472 0 50 BDAA Cc1noc([C@H](C)NC(=O)CC2CC2)n1 331602245 DBVSTFXBXDLQAJ-LURJTMIESA-N 209.249 1.355 0 50 BDAA Nc1ncc(-n2cncn2)c(-c2ccccc2)n1 2558729 KMSMPFAZCACHGL-UHFFFAOYSA-N 238.254 1.307 0 50 BDAA Cn1ccc(NC(=O)c2noc3c2CCCC3)n1 2808425 QTXDQWNPXVKHBM-UHFFFAOYSA-N 246.270 1.539 0 50 BDAA CC(=O)c1ccc(C(=O)NCc2ccon2)cc1 32516015 CDAKECXASHRIMA-UHFFFAOYSA-N 244.250 1.807 0 50 BDAA Cc1ccc(C(=O)N2CC(CF)C2)nc1C 335427005 GAYLLDAOZVGZRC-UHFFFAOYSA-N 222.263 1.740 0 50 BDAA CCOC(=O)c1[nH]c2c(c1O)CCCC2 33846022 HJUVQCWLSAFWHW-UHFFFAOYSA-N 209.245 1.776 0 50 BDAA Cc1ccc(/C=C/C(=O)N2CCC[C@@H](N)C2)cc1 158076797 XVGJEZJYVSFNMN-MYSGNRETSA-N 244.338 1.958 0 50 BDAA CCN1CCN(C(=O)c2cccnc2C)[C@@H](C)C1 288367303 JOPQMPLYSNOONN-NSHDSACASA-N 247.342 1.556 0 50 BDAA Cc1cc(C(=O)c2ccccc2)n(C)n1 44125347 OWZWTJSBNSPHPI-UHFFFAOYSA-N 200.241 1.960 0 50 BDAA O=C(O)CCc1ccc([S@@](=O)O)cc1 196841894 GLRBEGLMZKCBML-UHFFFAOYSA-N 214.242 1.284 0 50 BDAA CC(C)Oc1cc(-c2ccnn2C)nc(N)n1 426502832 CQGLPKBWXFULMR-UHFFFAOYSA-N 233.275 1.247 0 50 BDAA O=C(NCC1CC1)C1[C@@H]2[C@H]3C4CC5[C@H]3[C@H]5[C@H]4[C@@H]12 239432959 WZVNWIOAJICPLB-VXKHGAQVSA-N 229.323 1.517 0 50 BDAA COC(=O)C1(C)CCC2(CC1)OCCO2 91352013 GPFLQUDSOXRFIP-UHFFFAOYSA-N 214.261 1.483 0 50 BDAA O=C1CCCCC[C@@H]1CN1CCC[C@H]1CO 251084806 HOETYDLHHVSXHM-NEPJUHHUSA-N 225.332 1.593 0 50 BDAA Cc1cc(C)n(CCN(C)Cc2nc[nH]c2C)n1 252480437 CACSWMGFPJVHMB-UHFFFAOYSA-N 247.346 1.663 0 50 BDAA COC(=O)[C@]12C[C@]3(OC)c4ccccc4[C@H]1[C@H]32 257355484 AXFJGZKESACHAT-VTPLQMEGSA-N 230.263 1.818 0 50 BDAA COCC(C)(C)C(=O)N[C@H](C)c1ncc(C)[nH]1 534656000 KSIKXKNZCKOWMT-SECBINFHSA-N 239.319 1.568 0 50 BDAA Cc1ncc(CN(C)CC2(CO)CCC2)[nH]1 670469580 LYQMYLFXLHLAOU-UHFFFAOYSA-N 223.320 1.313 0 50 BDAA Cc1[nH]nc2c1CN([C@H](C)CC(C)(C)O)CC2 670460075 FWTFPDRGQFRVAZ-SECBINFHSA-N 237.347 1.626 0 50 BDAA CCOC(=O)c1cc2n(c1)CCCC(=O)C2 204577846 ZUIQXIYKUBCVAI-UHFFFAOYSA-N 221.256 1.570 0 50 BDAA N[C@H](C1CCC1)C1(O)CCSCC1 958527940 IWNNFBYJKOXQDA-SECBINFHSA-N 201.335 1.372 0 50 BDAA C[C@@H]1C[C@@H]1c1nc(-c2cccnc2O)no1 888093049 XSFZFAQWSGOXTN-SVRRBLITSA-N 217.228 1.961 0 50 BDAA C/C(=C\c1ccc(C)cc1)C(=O)NOC[C@H](C)O 1776000069 ZYGFBPBJXDLEMG-OBIHZWKSSA-N 249.310 1.827 0 50 BDAA C[C@@H]1C[C@@H](CN(C)Cc2nc[nH]n2)CCO1 408145065 PKSMCXUEDYQTHS-ZJUUUORDSA-N 224.308 1.052 0 50 BDAA CSC[C@@H](O)CN[C@H]1CCCC1(C)C 170612353 GWVRHTKBFKDMSV-UWVGGRQHSA-N 217.378 1.879 0 50 BDAA CC(C)[C@@](C)(CO)NC(=O)c1ccns1 705303928 KZIBAOXPJXCDCA-SNVBAGLBSA-N 228.317 1.280 0 50 BDAA O=C(c1ccnc(Cl)c1)N1CC[C@@H](F)C1 689863711 YQAHVVDEJRWMKD-MRVPVSSYSA-N 228.654 1.919 0 50 BDAA Nc1nc(O)c2scc(Br)c2n1 669370657 RRHWUMAAQLCACI-UHFFFAOYSA-N 246.089 1.742 0 50 BDAA Cc1nc(CNC(=O)c2ncccn2)sc1C 743813781 GZWAAPGNNFHIRD-UHFFFAOYSA-N 248.311 1.480 0 50 BDAA C=CC(=O)NC[C@H]1CCN(c2ccccc2)C1 791324793 PLONVOBRLJVILU-GFCCVEGCSA-N 230.311 1.815 0 50 BDAA Cc1ccc([C@@H](C)NC(=O)c2nonc2C)cn1 1857683083 BLFKWHVORVVPPQ-MRVPVSSYSA-N 246.270 1.572 0 50 BDAA O=C(O)c1cnc(-c2ccnnc2)c(Cl)c1 1875251502 PRVQCWZQSWXUPG-UHFFFAOYSA-N 235.630 1.890 0 50 BDAA COc1ccc(OC)c2c(=O)cc(C)[nH]c12 8627489 UACXXSYLUDAQFM-UHFFFAOYSA-N 219.240 1.854 0 50 BDAA in-vitro O=C(Nc1ccsc1)N1C[C@H](O)C2(CC2)C1 336121393 HPIDRMWPVMZHEK-VIFPVBQESA-N 238.312 1.737 0 50 BDAA COc1ccccc1-n1cc([C@@H](C)N)cn1 19087998 CRWJMJCQAZOMHK-SECBINFHSA-N 217.272 1.901 0 50 BDAA in-vitro CS(=O)(=O)c1ccc(-c2cc[nH]n2)cc1 20601015 UNGTVIFRQSFWCE-UHFFFAOYSA-N 222.269 1.480 0 50 BDAA COC(=O)c1onc2ncnc(Cl)c12 1775965196 XOLPLDTUXPRPCS-UHFFFAOYSA-N 213.580 1.058 0 50 BDAA O=C(O)c1cc(C(=O)O)cc(-n2cccc2)c1 12324961 MISWECJRMOKHHJ-UHFFFAOYSA-N 231.207 1.874 0 50 BDAA COc1ccc(OC)c(/C=C\[N+](=O)[O-])c1 16980961 IRRZIWHEPWPPJF-WAYWQWQTSA-N 209.201 1.951 0 50 BDAA Cc1nc2sc3c(c2c(=O)[nH]1)CCC3 18213251 SSAMSKJKRMKXFV-UHFFFAOYSA-N 206.270 1.782 0 50 BDAA in-vitro CCOc1ccc(/C=C(\NC(C)=O)C(=O)O)cc1 5019588 LSNPIFRBNKQULM-WQLSENKSSA-N 249.266 1.647 0 50 BDAA O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1ccccc1 100313108 GAONUEUNHBLHPP-XRRVDJEJSA-N 239.274 1.998 0 50 BDAA O=C(O)[C@@H]1CCCN(C(=O)C2CCC2)C1 13170343 XFWRSHGZIGKYAP-SECBINFHSA-N 211.261 1.110 0 50 BDAA in-vitro CN(CCCC(=O)O)C(=O)OC(C)(C)C 36379545 PXAKQDWAISFHCM-UHFFFAOYSA-N 217.265 1.718 0 50 BDAA in-vitro CCOc1ccc(S(=O)(=O)NC)cc1C 4857236 FBHDHSMANAMTDQ-UHFFFAOYSA-N 229.301 1.302 0 50 BDAA O=C(NC1(C(=O)O)CC1)c1cc(F)ccc1F 203652354 XKOIJGKGJNLTRK-UHFFFAOYSA-N 241.193 1.312 0 50 BDAA CC(=O)N1CCC(N[C@H](C)C(F)F)CC1 228503009 XXUIOCMDCDRJGZ-SSDOTTSWSA-N 220.263 1.241 0 50 BDAA CC(C)C(=O)N[C@@H](C(C)C)C(C)(C)C(=O)O 713050526 QZKRDQIKIGZKLX-VIFPVBQESA-N 229.320 1.894 0 50 BDAA COc1cc(C(=O)O)ncc1Br 214898625 WETHWISOHPPPGT-UHFFFAOYSA-N 232.033 1.551 0 50 BDAA CN(C)c1ccccc1-c1cncc(N)n1 2100544678 FBBLVFGVQAQXFV-UHFFFAOYSA-N 214.272 1.792 0 50 BDAA c1cncc(Cn2nnc3ccccc32)c1 5332331 WMZXXRGIQZAKJB-UHFFFAOYSA-N 210.240 1.875 0 50 BDAA O=C(O)c1ccc(-c2csnn2)cc1 158834 ZSLQSWJLGAVDIX-UHFFFAOYSA-N 206.226 1.903 0 50 BDAA O=C(O)CSc1nnnn1C1CCCCC1 179691 SNLAUQZZWULDIQ-UHFFFAOYSA-N 242.304 1.355 0 50 BDAA O=C1CS[C@H](c2ccc3c(c2)OCO3)N1 196366 DKSRUPUYYGWFOH-SNVBAGLBSA-N 223.253 1.277 0 50 BDAA CCCOc1ccc([C@]2(C)CC(=O)NC2=O)cc1 2289113 KGGMWBGFLVMUFE-AWEZNQCLSA-N 247.294 1.780 0 50 BDAA C[C@H](SCCc1ccncc1)C(=O)O 6571099 LGYLJQDADOUQHJ-QMMMGPOBSA-N 211.286 1.830 0 50 BDAA in-vitro COc1ccc(OC(F)(F)F)cc1C(N)=O 2527885 MHFROOBZEJXCPA-UHFFFAOYSA-N 235.161 1.693 0 50 BDAA Brc1cncc2nccnc12 26459897 ZTYZXYBIDNDPQF-UHFFFAOYSA-N 210.034 1.787 0 50 BDAA in-vitro CCCSCC(=O)NC[C@H]1CCCN(C)C1 67678642 KVTQSCFTOQPAHP-LLVKDONJSA-N 244.404 1.588 0 50 BDAA O=C(NCc1ccccc1Cl)[C@@H]1CCOC1 69313554 JOTJMWIVTHVGTC-SNVBAGLBSA-N 239.702 1.993 0 50 BDAA COc1c(C)cc(C)cc1CN1CC(C(=O)O)C1 215146008 ZDKVJLFNLWSIMG-UHFFFAOYSA-N 249.310 1.828 0 50 BDAA CCCNC1CN(C(=O)OC(C)(C)C)C1 70906088 XAPPBFZZMSZHEL-UHFFFAOYSA-N 214.309 1.605 0 50 BDAA C[C@H]1CN(C(=O)C2=CCCC2)CC[S@](=O)C1 336627730 KKERPOAAVRIOFB-QFYYESIMSA-N 241.356 1.324 0 50 BDAA CC(C)SCC(=O)N[C@@H](C)c1cnn(C)c1 71776519 NPFXWBDLHQKNRB-VIFPVBQESA-N 241.360 1.739 0 50 BDAA CCn1nccc1NC(=O)[C@@]1(C)CC1(F)F 334983658 FRRXKDQIBTVBKJ-SECBINFHSA-N 229.230 1.887 0 50 BDAA COC(=O)[C@@H]1Cc2c(F)ccc(F)c2C(=O)O1 225415636 MXIICCZLCBUEAM-QMMMGPOBSA-N 242.177 1.219 0 50 BDAA C[C@H]1CN(CCOc2ccccc2)CCN1 40456340 OMTFNXRYNFLYNB-LBPRGKRZSA-N 220.316 1.359 0 50 BDAA Cc1n[nH]c(C)c1[C@@H](C)C(=O)N1CCC1 130956309 TYCLQMZJZXKVMW-SSDOTTSWSA-N 207.277 1.362 0 50 BDAA CCOC(=O)c1ccn(C(=O)OC(C)(C)C)n1 220607891 DDEUHMXKIWTWCX-UHFFFAOYSA-N 240.259 1.843 0 50 BDAA Cn1ncc2ccc(Br)nc21 238548062 FEIDZPBFHXDLFV-UHFFFAOYSA-N 212.050 1.731 0 50 BDAA O=C(O)CCc1cc2ccc(O)cc2oc1=O 148028125 FBXYNMKDABFEMQ-UHFFFAOYSA-N 234.207 1.516 0 50 BDAA CC[C@H](O)Cn1ncnc1-c1cc(C2CC2)n[nH]1 91746426 KLXHRVIIODHLHM-VIFPVBQESA-N 247.302 1.317 0 50 BDAA CN[C@H](C)CNc1ncc(Cl)cn1 261529129 PHHSRKCLGOEROD-ZCFIWIBFSA-N 200.673 1.150 0 50 BDAA F[C@@H]1CN[C@@H](c2nc(-c3cccnc3)no2)C1 261736994 KRDQPUVCMBXOJV-DTWKUNHWSA-N 234.234 1.504 0 50 BDAA CCCCNC(=O)NC[C@@](C)(N)C(C)(C)C 725255016 OEZAIVKYGKZMFP-GFCCVEGCSA-N 229.368 1.849 0 50 BDAA CCNC(=O)NC[C@](C)(N)C(C)(C)C 725255222 WQISMMBIURCAPM-JTQLQIEISA-N 201.314 1.069 0 50 BDAA COCC[C@H](C)NCCc1nc(C2CC2)no1 824377521 HLRWOBUHVXOYPR-VIFPVBQESA-N 239.319 1.504 0 50 BDAA CCn1nc(C)cc1-c1cnc(C(=O)O)nc1 675070368 VKLPXPZDTAXHEM-UHFFFAOYSA-N 232.243 1.367 0 50 BDAA C[C@H](Cc1ccsc1)NC(=O)c1nccn1C 741260282 CQVJNZACVAVZEB-SECBINFHSA-N 249.339 1.843 0 50 BDAA Cc1cc2c[nH]nc2cc1[C@@H]1NC[C@H](C)C[C@@H]1N 757207495 BIPWZMLEUIJQDR-XOZVTBISSA-N 244.342 1.869 0 50 BDAA O=C(O)C[C@@H](C(=O)O)c1cccc(F)c1 44122573 FCGFKFCICBDDMH-MRVPVSSYSA-N 212.176 1.469 0 50 BDAA in-vitro CN1[C@H]2CC[C@H]1CC(O)([C@H](N)C1CCCC1)C2 958527747 GCDUJPQCGFDJOW-RWMBFGLXSA-N 238.375 1.492 0 50 BDAA NNc1ncc(Br)nc1Cl 75759768 LDSVTELDHUQWGO-UHFFFAOYSA-N 223.461 1.178 0 50 BDAA in-vitro CC[C@@H]1C(=O)N(c2ccc(F)cn2)C(=O)N1C 408517042 WHECYEHBJCTPNJ-MRVPVSSYSA-N 237.234 1.398 0 50 BDAA CSC(C)(C)CCN[C@@H](C)c1ncn(C)n1 391842622 WUTZQSANWLLPQM-VIFPVBQESA-N 242.392 1.997 0 50 BDAA COCc1noc(-c2cncc(N(C)C)c2)n1 1615057670 GSDNVYYONYGMOJ-UHFFFAOYSA-N 234.259 1.344 0 50 BDAA CC(C)c1cncnc1N[C@H]1CC[C@H](N)C1 211612781 IYMPBIHUHNNBMC-UWVGGRQHSA-N 220.320 1.892 0 50 BDAA Cc1cccc2c1NC(=O)[C@H]2CC(=O)O 100142319 WUUIYXLJVZVXHC-QMMMGPOBSA-N 205.213 1.505 0 50 BDAA in-vitro CC(=O)NC[C@@H]1Cc2ccccc2CO1 219778335 ZZOUQIZIFGUJTB-LBPRGKRZSA-N 205.257 1.264 0 50 BDAA C=CC(=O)N[C@@H]1CCOC2(CCCC2)C1 848979671 WOTSCOJGHYNHIH-SNVBAGLBSA-N 209.289 1.780 0 50 BDAA CC1(O)CC(C(=O)N[C@H]2CC[C@H](F)C2)C1 334828918 YDXDCWOIMLGCPD-QMFGVRBNSA-N 215.268 1.154 0 50 BDAA C[C@H](Nc1ncnc2c1ncn2C)c1ncco1 1875270201 NNNIXMKMTRNNCM-ZETCQYMHSA-N 244.258 1.524 0 50 BDAA OCc1ccc(Br)cc1O 16124447 CHVJSQNPFPRTPB-UHFFFAOYSA-N 203.035 1.647 0 50 BDAA in-vitro COC(=O)c1sc(-c2cnccn2)nc1C 112016288 PUHFSOKUVOCELA-UHFFFAOYSA-N 235.268 1.695 0 50 BDAA C=CC(=O)N1CCC(OC[C@@H]2CCOC2)CC1 863971475 UWTGRHVZXPBCEG-LLVKDONJSA-N 239.315 1.217 0 50 BDAA O=S(=O)(NCc1cccc(F)c1)C1CC1 266213870 NWHXFXOBCPQMJM-UHFFFAOYSA-N 229.276 1.408 0 50 BDAA CC[C@H](Oc1ccc(C(=O)O)cc1)C(=O)O 5655178 IKRCKEUYLJBWHG-VIFPVBQESA-N 224.212 1.627 0 50 BDAA CCCn1c(=N)n(CCO)c2ccccc21 19733352 SJFITYQIKAINFP-UHFFFAOYSA-N 219.288 1.325 0 50 BDAA CCNC(=O)[C@@H](C)Oc1ccccc1C 1066168 SUWBGQVOTIVXOR-SNVBAGLBSA-N 207.273 1.898 0 50 BDAA NCC[C@H]1C(=O)Nc2ccc(Cl)cc21 100427379 GBOVZHSRGUTWQT-SSDOTTSWSA-N 210.664 1.725 0 50 BDAA in-vitro Cc1cnc(-c2noc([C@@H]3C[C@@H]3C)n2)nc1 225597808 FEBRUMXFZUFUGJ-JGVFFNPUSA-N 216.244 1.958 0 50 BDAA COc1ccccc1NC[C@@H]1CCCN1 6658195 UDHPHCCHADFXHE-JTQLQIEISA-N 206.289 1.859 0 50 BDAA in-vitro O=S1(=O)CCCN1c1ccc(Cl)cc1 34483078 ZCMOUUAHRSJJOR-UHFFFAOYSA-N 231.704 1.880 0 50 BDAA in-vitro CC(C)(C)[C@@H](C(=O)O)[C@H](O)C(F)(F)F 1857783948 UGEJQFOBNSGPCS-UHNVWZDZSA-N 214.183 1.657 0 50 BDAA C=CC(=O)N1CCc2c(ccc(OC)c2OC)C1 888098873 VQCDNMJEQZJVGW-UHFFFAOYSA-N 247.294 1.775 0 50 BDAA Nc1ccnc(CN2CCCCCCC2)n1 134953846 CIGORRRWTBSZNB-UHFFFAOYSA-N 220.320 1.825 0 50 BDAA Cc1nnc(N[C@H]2C[C@@H]3C[C@@H]3C2)nc1C 333799385 XWDPMDXPOOJWTP-ILWJIGKKSA-N 204.277 1.699 0 50 BDAA Cc1cnc(NCc2nc(C)cc(O)n2)nc1 894375885 AVQCDASUJBBFSU-UHFFFAOYSA-N 231.259 1.201 0 50 BDAA c1cnc2c(c1)nnn2OCC[C@@]12CCC[C@@H]1C2 2325798169 RVYBHSAFZLTAIZ-ZWNOBZJWSA-N 244.298 1.835 0 50 BDAA CCOC(=O)CCN1C(=O)c2ccccc2C1=O 94292 CPLUGKCOXAPMON-UHFFFAOYSA-N 247.250 1.236 0 50 BDAA in-vitro Cc1ccc(CSc2n[nH]c(N)n2)cc1 205698 MVFRBGYNIPHBHO-UHFFFAOYSA-N 220.301 1.988 0 50 BDAA O=CNc1ccc(C(=O)N2CCCCC2)cc1 476522 VIWKRJRNAUFDCJ-UHFFFAOYSA-N 232.283 1.881 0 50 BDAA CCOC(=O)C(C(=O)OCC)C(C)(C)C 1680751 RJNICNBRGVKNSR-UHFFFAOYSA-N 216.277 1.775 0 50 BDAA C=COCCOCCOCCOCCOCC 4787572 NOXDFJPKXNNWPR-UHFFFAOYSA-N 248.319 1.233 0 50 BDAA C[C@H](NC1=NC(C)(C)Cc2ccccc21)C(=O)O 4008764 ZVYICXMIPNSFIA-VIFPVBQESA-N 246.310 1.831 0 50 BDAA biogenic COc1ccccc1CN1CCC[C@H](CO)C1 4948317 KOCUWMIONUKZSP-LBPRGKRZSA-N 235.327 1.900 0 50 BDAA Nc1cnn(CC(F)(F)F)c1C1CC1 306230439 HROPGOUKYRNMFH-UHFFFAOYSA-N 205.183 1.905 0 50 BDAA O=C(O)c1c[nH]c2cc(F)c(F)cc2c1=O 9379565 URJLZNXCWLEREY-UHFFFAOYSA-N 225.150 1.505 0 50 BDAA Cc1cc(C)nc(N2C[C@@H](F)C[C@H]2CO)n1 343992258 WADNGTJNHXNGFF-UWVGGRQHSA-N 225.267 1.003 0 50 BDAA COc1ccc2c(c1)C(=O)[C@H](C(C)=O)C2 118010249 OJMNDZJKXLSJDM-JTQLQIEISA-N 204.225 1.639 0 50 BDAA COP(=O)(CP(=O)(OC)OC)OC 2560541 XAVFZUKFLWOSOS-UHFFFAOYSA-N 232.109 1.916 0 50 BDAA in-vitro O=C(N[C@H]1CCOC1)N1CCC2(CCC2)C1 170687587 OPSUOWLKDDROCK-JTQLQIEISA-N 224.304 1.361 0 50 BDAA Cc1nc2onc(-c3cccnc3)c2c(=O)[nH]1 4629506 UWBKMHPPMVWVJV-UHFFFAOYSA-N 228.211 1.282 0 50 BDAA CN1C(=O)O[C@@](C)(c2cccnc2)[C@]1(C)O 4709146 IOBGKMYICPYDMD-QWRGUYRKSA-N 222.244 1.087 0 50 BDAA CC(=O)[C@](C)(O)c1c[nH]c2ccccc12 71774363 CUQXSBLETQHCMW-LBPRGKRZSA-N 203.241 1.964 0 50 BDAA CCCN1CCN(CC(C)C)[C@H](CCO)C1 39515299 VQHBOBRKMQPOLE-CYBMUJFWSA-N 228.380 1.421 0 50 BDAA CC(C)CN1CCN(c2ncccc2N)CC1 35367995 KRBSWGSXDLQYBO-UHFFFAOYSA-N 234.347 1.442 0 50 BDAA C[C@@H](Oc1cccc(-c2cc[nH]n2)c1)C(N)=O 32533104 SPXZRAQZUQCLLR-MRVPVSSYSA-N 231.255 1.329 0 50 BDAA N[C@@H]1CCCCC[C@H]1NCCC[C@@H]1CCCN1 331528717 DAWKCDDJGRJXEC-BFHYXJOUSA-N 239.407 1.768 0 50 BDAA O=C(CO)N1CCC[C@H](CC(F)(F)F)C1 335492076 OXMASMUVDQDKGP-SSDOTTSWSA-N 225.210 1.170 0 50 BDAA Nc1cc2c(cc1Br)OCO2 40571503 RIAWWMUJPLZBMT-UHFFFAOYSA-N 216.034 1.760 0 50 BDAA COC(=O)[C@H]1CSC2(CCCCC2)N1 95221293 OHASBSLYWBCVJV-MRVPVSSYSA-N 215.318 1.525 0 50 BDAA COc1ncc(-c2nccn2C2CC2)cn1 1875241561 XIJDQVNBJXQAPW-UHFFFAOYSA-N 216.244 1.684 0 50 BDAA O=C(NCC1(CO)CCC1)[C@@H]1CC12CCC2 584901922 QJLCVBHEKMROJK-JTQLQIEISA-N 223.316 1.455 0 50 BDAA CN(CCC(C)(C)O)Cc1cccc2nonc12 670452539 KAEFHIWWANFHQZ-UHFFFAOYSA-N 249.314 1.816 0 50 BDAA C[C@@H]1OCC[C@@H]1OC(=O)C1SCCCS1 842340967 VJSAPGNKCMMJCC-YUMQZZPRSA-N 248.369 1.903 0 50 BDAA O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1CC(F)(F)F 238950846 ZYKSWMJWBIPIOQ-DKXJUACHSA-N 245.200 1.356 0 50 BDAA C=CS(=O)(=O)CCN1C[C@H](C)OC(C)(C)C1 1776007174 WAQMJOHNUSFEPK-JTQLQIEISA-N 247.360 1.044 0 50 BDAA Cn1cc(NC(=O)[C@@H]2C[C@H]3CC[C@H]2C3)cn1 642230884 MSHZAFWWDXQZQE-ATZCPNFKSA-N 219.288 1.795 0 50 BDAA Cc1cnc2c(c1)N(C(=O)[C@H]1CCCO1)CC2 585122420 BXOZBGITBLKXJL-GFCCVEGCSA-N 232.283 1.458 0 50 BDAA C[C@@H](c1cccnc1)N(C)C(=O)c1cnc(O)[nH]1 1506403633 YIHNYSFAMWCXAN-QMMMGPOBSA-N 246.270 1.344 0 50 BDAA Cc1ccc(-c2nccn2[C@@H]2CCNC2=O)cn1 1875245584 GWYIIQJADNCGQX-LLVKDONJSA-N 242.282 1.315 0 50 BDAA CC(=O)c1ccc2c(=O)c(C(=O)O)c[nH]c2c1 5386320 LPSWUKNDSMXKRO-UHFFFAOYSA-N 231.207 1.429 0 50 BDAA in-vitro CC(C)(C)OC(=O)C(C)(C)C(N)=S 238116211 VBZRIIYWBBDXAI-UHFFFAOYSA-N 203.307 1.640 0 50 BDAA in-vitro O=C(c1c(O)cccc1F)N1CC(CF)C1 335214820 IAQILFOCOJTNPN-UHFFFAOYSA-N 227.210 1.573 0 50 BDAA CC(=O)NC[C@H](C(=O)O)C1CCCCCC1 923180432 LIKBVNMFSMUPAC-NSHDSACASA-N 227.304 1.794 0 50 BDAA C[C@@]1(C(=O)O)CC(c2ccccc2F)=NO1 4512124 FALZLFVZKITYQX-NSHDSACASA-N 223.203 1.793 0 50 BDAA in-vitro CN1CCN(C(=O)c2cccc(F)c2F)CC1 19589797 XGGTZFZYLIFFHG-UHFFFAOYSA-N 240.253 1.352 0 50 BDAA CCOC(=O)N1CCc2cc(N)ccc21 19874886 QHHLNZXGHOVZSG-UHFFFAOYSA-N 206.245 1.788 0 50 BDAA in-vitro Cc1cc(C(=O)NC2CSC2)ns1 585131229 PHTGPXYSODERER-UHFFFAOYSA-N 214.315 1.297 0 50 BDAA CNC(=O)[C@@H]1CCc2nnn(C3CCCC3)c2C1 1875269430 HTTPKUGIPDWVIE-SECBINFHSA-N 248.330 1.244 0 50 BDAA CCn1ncc(CN[C@@H](C)c2cnccc2C)n1 851920694 DIVKCEUGXMLTBZ-NSHDSACASA-N 245.330 1.852 0 50 BDAA CCc1cccc(C)c1N1C[C@@H](C(=O)O)CC1=O 151455 VOEGRWXDUVMFJV-NSHDSACASA-N 247.294 1.995 0 50 BDAA COc1cc(C(N)=O)cc(Cl)c1OC 479869 GUIKIHAKNSUDTK-UHFFFAOYSA-N 215.636 1.456 0 50 BDAA Cc1cccc2[nH]cc(C[C@H](N)C(=O)O)c12 403083 FPJGLSZLQLNZIW-VIFPVBQESA-N 218.256 1.431 0 50 BDAA in-vitro CCN1C[C@@H](O)[C@]2(C1)[C@H](c1ccccc1)[C@H]2CO 2356140562 MHJWVIACSWDWMM-KBUPBQIOSA-N 247.338 1.075 0 50 BDAA COc1cc2c(cc1-c1nccn1C)OCO2 2356145057 YTPLVFVSZDGOOW-UHFFFAOYSA-N 232.239 1.824 0 50 BDAA C1CNC(NCC23CC4CC(CC(C4)C2)C3)=N1 4612945 GFVGWPGSHZVAEW-UHFFFAOYSA-N 233.359 1.752 0 50 BDAA COc1ccc2c(CC(=O)O)c[nH]c2c1 9970383 FRLCWLTTZFMZJI-UHFFFAOYSA-N 205.213 1.804 0 50 BDAA in-vitro O=S(=O)(c1ccccc1)N1[C@H]2CC=CC[C@@H]21 101043338 JCPAWVGXPJUPIL-RYUDHWBXSA-N 235.308 1.778 0 50 BDAA Cc1ccoc1C(=O)NCC1(CO)CCCC1 67908452 CDKCGCWQNIUKLD-UHFFFAOYSA-N 237.299 1.871 0 50 BDAA CN[C@H](CN1CCCC1)C1CCOCC1 39982817 NNOWKUNCHNLIAZ-GFCCVEGCSA-N 212.337 1.097 0 50 BDAA in-vitro COc1ccc(CC2(C(=O)O)CCNCC2)cc1 34928870 VVFLSBIGBVCFJT-UHFFFAOYSA-N 249.310 1.692 0 50 BDAA Cc1cnn(C(=S)NC[C@@H]2CCCO2)c1 6492117 OFGYHNQKFOBLOT-VIFPVBQESA-N 225.317 1.093 0 50 BDAA Cn1cncc1CN[C@@H]1COc2ccccc2C1 237943301 YIXCPQXSZHBULW-LBPRGKRZSA-N 243.310 1.513 0 50 BDAA O=c1scnn1C[C@H](O)CC1CCCC1 333572772 MRZNNCBWKRXVNW-SECBINFHSA-N 228.317 1.246 0 50 BDAA CCC(=O)N[C@H](C)COc1ccc(OC)cc1 71384856 WSSSYWDTYKSSNZ-SNVBAGLBSA-N 237.299 1.989 0 50 BDAA CCc1c[nH]ccc1=NC(=O)[C@@H](OC)C(C)C 330962350 GGWPNAKFTAAUFR-LBPRGKRZSA-N 236.315 1.675 0 50 BDAA O=C(NCCc1cccc(O)c1)[C@@H]1CCCO1 125863822 UNENGFRMDXFSPD-LBPRGKRZSA-N 235.283 1.230 0 50 BDAA Cc1nccc(C(C)C)c1-c1nnn[nH]1 72447019 JUCJEEWYSOFTQK-UHFFFAOYSA-N 203.249 1.694 0 50 BDAA O=C(O)[C@H]1CCN(C(=O)/C=C/c2ccccn2)C1 237959354 CQIFKIJAYCFZQA-YEZKRMTDSA-N 246.266 1.028 0 50 BDAA CCCOc1ccc2c(c1)CCN(CC(=O)O)C2 262805170 WPYXWXYDAGHZRR-UHFFFAOYSA-N 249.310 1.918 0 50 BDAA Cc1n[nH]cc1C(=O)N[C@H]1CCC[C@H](F)C1 335509748 KPAWORJUBQYSTB-IUCAKERBSA-N 225.267 1.729 0 50 BDAA COc1ccccc1[C@H]1[C@H](C(=O)O)CC(=O)N1C 40162858 PIIHILKJSXOOPP-SKDRFNHKSA-N 249.266 1.299 0 50 BDAA Cc1ccc(C2(O)CCNCC2)cc1C 41214045 ZEOGHLHCUUJEND-UHFFFAOYSA-N 205.301 1.874 0 50 BDAA CCCO[C@H]1CCCN(C(=O)c2cnco2)C1 223271654 RTXWWNJBPUUOMJ-JTQLQIEISA-N 238.287 1.706 0 50 BDAA Cc1cc(C)n([C@H](C)C(=O)Nc2nccn2C)n1 334807826 AGSLGOGZVUYHLG-SNVBAGLBSA-N 247.302 1.433 0 50 BDAA COC(=O)C[C@H]1CCN(c2ncnc(C)c2C)C1 95355848 GBJZHEFXPCXOPY-LLVKDONJSA-N 249.314 1.483 0 50 BDAA NC(=O)c1c(N)cccc1C(F)(F)F 145552016 ZHBPNNSICOTBBH-UHFFFAOYSA-N 204.151 1.387 0 50 BDAA Fc1cnc(N2CCCC[C@@H]2c2nnc[nH]2)nc1 294463894 UNATWHOPPFSNOE-SECBINFHSA-N 248.265 1.465 0 50 BDAA C[C@H]1CCN(C(=O)c2n[nH]c3c2CCC3)[C@H]1C 267581752 COGCATSZHXEXAS-IUCAKERBSA-N 233.315 1.769 0 50 BDAA Cc1nc(CN[C@@H]2CCCSC2)no1 170091558 WNYPQROIDMIQAX-MRVPVSSYSA-N 213.306 1.363 0 50 BDAA Nc1cc(Br)ccc1C1=NCCO1 642882405 WPFTVPYNAIZYET-UHFFFAOYSA-N 241.088 1.808 0 50 BDAA NC(=S)NC[C@@H]1[C@@H](c2ccccc2)C1(F)F 1616032682 HIYPIATWVLIEPR-RKDXNWHRSA-N 242.294 1.869 0 50 BDAA COCC1CCC(Nn2cnnc2)CC1 1616034736 MVNCNIOLSGUWLD-UHFFFAOYSA-N 210.281 1.027 0 50 BDAA CNc1ccc(C)cc1CNCc1nncn1C 902063905 MCWIDXBGUZDAJH-UHFFFAOYSA-N 245.330 1.455 0 50 BDAA CN1CC[C@H](n2ccnc2-c2nccn2C)C1 1875246261 CZQYUDKXFWJSEB-JTQLQIEISA-N 231.303 1.160 0 50 BDAA C[C@H](NC1CC(C)(C)C1)c1cnnn1C 926733266 LYTDCBIBVLOBQZ-QMMMGPOBSA-N 208.309 1.654 0 50 BDAA O=C1CC[C@@H]2CO[C@@H](c3ccccc3)N12 1442923 OURKKNDNLSPPQY-PWSUYJOCSA-N 203.241 1.706 0 50 BDAA in-vitro Cc1cc(C(=O)NC[C@](C)(O)C2CC2)ccn1 310100062 BBXXFAWVSIWTTO-ZDUSSCGKSA-N 234.299 1.281 0 50 BDAA C[C@H](NC(=O)CO[C@@H]1CCCC[C@@H]1C)C(=O)O 237565240 ZEFLAYZRCCYHTE-LPEHRKFASA-N 243.303 1.171 0 50 BDAA COc1ccc(C[C@H]2SC(N)=NC2=O)cc1 18209174 DYULVWDIPYTGTJ-SECBINFHSA-N 236.296 1.194 0 50 BDAA C[C@H]1CN(C)CC[C@]1(O)C(=O)c1ccccc1 4836861 FVSPEICUIGLILX-SMDDNHRTSA-N 233.311 1.572 0 50 BDAA Cc1cc(=O)[nH]c(Nc2ccc(F)cc2)n1 5183700 DOIJQFXXQBGGDO-UHFFFAOYSA-N 219.219 1.961 0 50 BDAA CCCC(=O)Nc1ccc2c(c1)n(C)c(=O)n2C 16651508 RRBISAWDTSAOMB-UHFFFAOYSA-N 247.298 1.616 0 50 BDAA CC(C)(C)OC(=O)n1[nH]c(=O)c2cc(N)ccc21 167634682 MYJZYQJOXJNACN-UHFFFAOYSA-N 249.270 1.695 0 50 BDAA OCCc1ccc(Br)cc1 167004 PMOSJSPFNDUAFY-UHFFFAOYSA-N 201.063 1.984 0 50 BDAA in-vitro Cc1ncc(Br)c(C(=O)O)n1 81639 MDERWSRHRJUWNS-UHFFFAOYSA-N 217.022 1.246 0 50 BDAA in-vitro COC(=O)c1cc(Br)cc(OC)n1 215550320 AAWIADLBEITCEV-UHFFFAOYSA-N 246.060 1.639 0 50 BDAA NC(=S)NCCc1c[nH]c2ccccc12 12647643 HRBGONPRSGPFMT-UHFFFAOYSA-N 219.313 1.544 0 50 BDAA biogenic,in-vitro COC(=O)c1nc(N)ccc1Br 15021363 YJUKTIBOUBUOJH-UHFFFAOYSA-N 231.049 1.213 0 50 BDAA in-vitro C[C@H](NC(=O)c1ccccc1)[C@H]1CCCO1 6729592 YASBDOYYGZEVOL-CMPLNLGQSA-N 219.284 1.984 0 50 BDAA C[C@H](ONC(=O)[C@H]1CCCO1)c1ccncc1 1875298053 NFKQERLHJHBVEZ-GXSJLCMTSA-N 236.271 1.369 0 50 BDAA C[C@H](F)CCNC(=O)N1C[C@H]2C[C@@H]2C1 889097999 GCZMHTUTQJQZEY-DJLDLDEBSA-N 200.257 1.396 0 50 BDAA O=C(C(F)F)N1CCC[C@H](CN2CCCC2)C1 19220037 YZYGYMKUQKEHTF-SNVBAGLBSA-N 246.301 1.586 0 50 BDAA C=CC(=O)N1CC[C@@H](CO)[C@H](c2ccccc2)C1 1776004920 RWHDYPJFXLWYFM-KBPBESRZSA-N 245.322 1.797 0 50 BDAA O=C(N[C@H]1C[C@H](C(=O)O)C1)[C@@H]1CC=CCC1 580785932 TWXTWHDVIVWBDH-OPRDCNLKSA-N 223.272 1.322 0 50 BDAA CCCN1CC[C@@H](NC(=O)c2cncc(O)c2)C1 389839519 RKAUDLIULYLUEL-LLVKDONJSA-N 249.314 1.001 0 50 BDAA Cc1cc(N2CCCC[C@@H]2C)n2ncnc2n1 4488343 IFVWTMWVHVPPEQ-JTQLQIEISA-N 231.303 1.812 0 50 BDAA O=C(OCCc1cnn[nH]1)[C@H]1C[C@@H]1C1CCCC1 845475174 ACFDGMQHKQBOBF-NEPJUHHUSA-N 249.314 1.717 0 50 BDAA C=CC(=O)NCC1(c2ccncc2)CC1 888098172 FVFPWTIDBNBNGN-UHFFFAOYSA-N 202.257 1.415 0 50 BDAA O=C1CCC(=O)N1c1ccc(Cl)cc1 101423 MQCXNSWYTPALRY-UHFFFAOYSA-N 209.632 1.993 0 50 BDAA CCOc1ccc(N2C(=O)C=CC2=O)cc1 375074 HLQZPKWGAFLVHJ-UHFFFAOYSA-N 217.224 1.515 0 50 BDAA biogenic CN(C)C(=S)S[C@H]1CCCC1=O 389178 FCQYWGKXCJVFHH-ZETCQYMHSA-N 203.332 1.688 0 50 BDAA OCCNC(=S)Nc1ccccc1Cl 2194686 RERWDINJNSDBCX-UHFFFAOYSA-N 230.720 1.619 0 50 BDAA CC(C)[C@@H](CO)NC(=O)OCc1ccccc1 2567685 BGHASJBQTDDGLA-GFCCVEGCSA-N 237.299 1.930 0 50 BDAA O=C(O)Cc1ccc(NC(=O)[C@@H]2CCCO2)cc1 2873716 IDUIRASIWVHIPF-NSHDSACASA-N 249.266 1.431 0 50 BDAA C[C@H]1CSC[C@H]1Nc1ncc(F)cn1 306986171 ONGCLYJSCXLPMR-POYBYMJQSA-N 213.281 1.779 0 50 BDAA CC(C)ONC(=O)c1cccc(O)c1F 1450267746 BJSHGCYXHGKWSW-UHFFFAOYSA-N 213.208 1.601 0 50 BDAA CN[C@@H](C)c1cn(-c2ccc(O)cc2)nn1 258794115 QMPVPXJQFPKCOJ-QMMMGPOBSA-N 218.260 1.253 0 50 BDAA C[C@H]1CC[C@H](NCCN2CCOCC2)C1 22455229 HAFDVCGIMRQIPE-RYUDHWBXSA-N 212.337 1.097 0 50 BDAA O=C(O)CCOc1ccc(CC(=O)O)cc1 71773961 HWQJRINXQSCPRR-UHFFFAOYSA-N 224.212 1.167 0 50 BDAA O=C([C@@H]1CCCOCC1)N1CC(OC(F)F)C1 335200356 VWYNUBUWRXYZEL-MRVPVSSYSA-N 249.257 1.253 0 50 BDAA OCCC[C@H]1CCN(c2ncnc3[nH]ccc23)C1 450955824 QJGQLKHALOZKQX-JTQLQIEISA-N 246.314 1.557 0 50 BDAA CN(CC1CC(F)(F)C1)[C@@H]1CCOC1 336185962 HWEYKSNLXFLFMF-SECBINFHSA-N 205.248 1.752 0 50 BDAA Cc1nc(O)cc(NC/C=C/C2CC2)n1 379192762 VAUIGWUINYGDJY-NSCUHMNNSA-N 205.261 1.869 0 50 BDAA Clc1cnccc1NC1CCNCC1 86839707 UGQLKXKZOZFUAR-UHFFFAOYSA-N 211.696 1.899 0 50 BDAA CC(C)(C)OC(=O)N1CC2(C[C@H](CO)CO2)C1 230569318 IKNCPKYWSVUNAN-SECBINFHSA-N 243.303 1.005 0 50 BDAA Cc1nnc2cccc(Br)n12 95221230 YQWUKRGCMJAZDP-UHFFFAOYSA-N 212.050 1.800 0 50 BDAA COC(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1C 95845685 KLQYKJMMAPSQCP-DGCLKSJQSA-N 233.311 1.928 0 50 BDAA CCn1cncc1CN(CCO)Cc1ccco1 244795001 QXUUBVYTUJWURX-UHFFFAOYSA-N 249.314 1.491 0 50 BDAA O=C(CN1CCCC1)NCC[C@@H]1CCCOC1 534656855 LHJIRCUTTMQVIE-LBPRGKRZSA-N 240.347 1.015 0 50 BDAA CCOC(=O)c1ccc2nn(C(C)=O)cc2c1 299889926 QYAJGUUQNOOYIE-UHFFFAOYSA-N 232.239 1.873 0 50 BDAA COC(=O)N[C@@H](C)c1ncnn1-c1ccncc1 824155978 NIOUUUTWSIRBFJ-QMMMGPOBSA-N 247.258 1.079 0 50 BDAA CC[C@H](NC(=O)c1ccno1)c1ncc(C)[nH]1 670445281 LJOABZRQDSZXFY-QMMMGPOBSA-N 234.259 1.587 0 50 BDAA CCCn1nccc1-c1nc(C2CC2)n[nH]1 65529647 HMKWIPOULUDHKW-UHFFFAOYSA-N 217.276 1.956 0 50 BDAA CCCS(=O)(=O)N[C@@H](CC)c1nccs1 81572510 MYHVBYDJZZEXSY-QMMMGPOBSA-N 248.373 1.924 0 50 BDAA C[C@@H]1CN(C(=O)C(C)(C)C(=O)O)CC1(F)F 1875290422 DRCJBJLSIFETRY-ZCFIWIBFSA-N 235.230 1.211 0 50 BDAA Cc1cnc(N2CC[C@](C)(N(C)C)C2)nc1 1615585884 NMNTZSQDWBHZDF-LBPRGKRZSA-N 220.320 1.315 0 50 BDAA Cc1cnc(C(=O)N(C)Cc2ncc(C)[nH]2)cn1 215251787 IDCPBZVKPHVATL-UHFFFAOYSA-N 245.286 1.089 0 50 BDAA COCCOCCN1[C@H]2CC[C@@H]1C[C@H](OC)C2 824450659 SSKQUKAGSVQXEK-ITGUQSILSA-N 243.347 1.291 0 50 BDAA O=C(O)CNC(=O)/C=C/c1ccc(Cl)cc1 3060741 ZEPXWXAJIBXPNT-ZZXKWVIFSA-N 239.658 1.554 0 50 BDAA Cc1nc(N)sc1C(=O)OC(C)C 151577 NECZLUPCQZMZMC-UHFFFAOYSA-N 200.263 1.599 0 50 BDAA in-vitro O=C(O)[C@H]1[C@H]2CC[C@@H]([C@H]3CC[C@@H]32)[C@H]1C(=O)O 101367418 ZZFBEICUUBPSDB-CZGZKWGZSA-N 224.256 1.454 0 50 BDAA CCOC(=O)c1ccc(NC(N)=O)cc1 1558277 HLVGAFHZUPLCML-UHFFFAOYSA-N 208.217 1.354 0 50 BDAA in-vitro C[C@@H]1NC(=S)N(c2ccccc2)C1=O 6037234 XGPFPXALZVOKRI-ZETCQYMHSA-N 206.270 1.296 0 50 BDAA in-vitro N=C(O)c1csc(N2CCC[C@H](F)C2)n1 334606880 WVVNTRKBHDNPPO-LURJTMIESA-N 229.280 1.965 0 50 BDAA Cc1ccc(NC(=O)N[C@@H](C)C(=O)O)c(N)c1 244163944 UZOROWLXRCVSSD-ZETCQYMHSA-N 237.259 1.172 0 50 BDAA Cc1cc(C(N)=O)c(N2CC[C@H]2C)nc1C 1704325825 SVOUALVIMGIVLD-MRVPVSSYSA-N 219.288 1.396 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2C[C@H]2[C@H]1CN 142671832 JHUZWJPECLTTFD-IWSPIJDZSA-N 212.293 1.201 0 50 BDAA CCc1ccc(S(=O)(=O)n2cccn2)cc1 13948082 OQZWPAOMKWJVJM-UHFFFAOYSA-N 236.296 1.683 0 50 BDAA c1c(N2CCCCC2)c2nonc2c2nonc12 16606357 ZQDFAYURHOFPCR-UHFFFAOYSA-N 245.242 1.749 0 50 BDAA CC1CCC(N[C@@H]2CCCCNC2=O)CC1 16663199 IJOFWIZGODEMMB-HTAVTVPLSA-N 224.348 1.823 0 50 BDAA N=C1NC(=O)[C@H](Cc2ccccc2)S1 18209140 ROFCBCGLJWSTNB-QMMMGPOBSA-N 206.270 1.395 0 50 BDAA NC[C@H](O)COc1cccc(Cl)c1 19257128 LQRSQJAUAGOEAE-QMMMGPOBSA-N 201.653 1.038 0 50 BDAA Cc1cccc(C(=O)NCCN2CCOCC2)c1 19862615 JPKOYZOFSVTJPZ-UHFFFAOYSA-N 248.326 1.057 0 50 BDAA O=C(COc1ccc(F)cc1)N1CCOCC1 469234 SRTMEEYXGALOCT-UHFFFAOYSA-N 239.246 1.063 0 50 BDAA CC(C)c1ccc(-n2[nH]c(N)cc2=O)cc1 211203271 JXJYSFFHSAUYPI-UHFFFAOYSA-N 217.272 1.871 0 50 BDAA c1ccc2c(c1)ncn2C1CCNCC1 2577368 QYCKVZZMAXDBHQ-UHFFFAOYSA-N 201.273 1.961 0 50 BDAA in-vitro CCCOc1ccc(C(=O)NCCOC)cc1 6701760 ORPIWBXTOSSANJ-UHFFFAOYSA-N 237.299 1.852 0 50 BDAA CCOc1cccc(N2C(=O)CC(=O)NC2=O)c1 2970666 COXKBBHKKZRRRM-UHFFFAOYSA-N 248.238 1.058 0 50 BDAA CC(=O)NCCOc1ccc(/C=C/C(=O)O)cc1 1857533531 CEMBWXLRKYVUDF-QPJJXVBHSA-N 249.266 1.299 0 50 BDAA C=CC(=O)Nc1cc(F)ccc1-n1cncn1 1875368964 UHRHXOJKHRKEAT-UHFFFAOYSA-N 232.218 1.531 0 50 BDAA O=C(NCc1cccnc1)NCc1cccnc1 397384 MXEJJBGVOYQRDF-UHFFFAOYSA-N 242.282 1.476 0 50 BDAA O=C1C=C2C=C[C@H]3C[C@]2(O1)[C@H]1CCCCN31 20806886 SWZMSZQQJRKFBP-DMDPSCGWSA-N 217.268 1.405 0 50 BDAA biogenic,in-vitro CC(C)C[C@H](NC(=O)c1ccco1)C(=O)O 260476 LXBURZIESWDWIV-QMMMGPOBSA-N 225.244 1.509 0 50 BDAA in-vivo O=C(NC[C@@H]1CCCO1)c1cccc(F)c1 348421 LAYIKHUZIUKLPK-NSHDSACASA-N 223.247 1.735 0 50 BDAA COCC(=O)Nc1ccc2c(c1)OCO2 364257 LSZCHCWSOVTODS-UHFFFAOYSA-N 209.201 1.000 0 50 BDAA Cc1nnc(SCC(=O)O)n1-c1ccccc1 422531 QZDIYPFBSRPWTC-UHFFFAOYSA-N 249.295 1.752 0 50 BDAA O=C(O)c1cc(-c2ccccc2O)on1 810972 UZFWPGDNEOHFBK-UHFFFAOYSA-N 205.169 1.745 0 50 BDAA CC(=O)OCCCN1C(=O)c2ccccc2C1=O 1793628 PRTIWFHDCWYZKA-UHFFFAOYSA-N 247.250 1.236 0 50 BDAA O=C(O)[C@H]1CCN(c2cccc(Cl)c2)C1=O 2520443 KDULWPXRFVQNQN-VIFPVBQESA-N 239.658 1.778 0 50 BDAA O=C(O)C1CCN(CCc2ccccn2)CC1 3882660 BHZOJZIRSDDOIW-UHFFFAOYSA-N 234.299 1.421 0 50 BDAA Cc1c(N=O)c(=O)n(-c2ccccc2)n1C 4578538 IEODZSWSXNQPQL-UHFFFAOYSA-N 217.228 1.882 0 50 BDAA COC(CSc1nnc(C)n1C(C)C)OC 225450195 PJESDKLAQMOBIE-UHFFFAOYSA-N 245.348 1.878 0 50 BDAA COc1ccccc1-c1cc(CO)on1 26572543 XYPGDMUIGARFDK-UHFFFAOYSA-N 205.213 1.843 0 50 BDAA CCC(=O)Nc1ccn(CCCOC)n1 116157914 YZAPGLZOQZJFTC-UHFFFAOYSA-N 211.265 1.268 0 50 BDAA Cc1cc(F)ccc1N1C[C@@H](C(=O)O)CC1=O 22174975 AEROPJBGPBVKEX-QMMMGPOBSA-N 237.230 1.572 0 50 BDAA NC(=O)CSc1ccsc1C(=O)O 167325 NZKRWGPDXLOBQD-UHFFFAOYSA-N 217.271 1.024 0 50 BDAA in-vitro Cc1ccc(C)c2[nH]c(=O)c(C=O)cc12 287825 KAVBZKBIJUDVIE-UHFFFAOYSA-N 201.225 1.957 0 50 BDAA Cc1ccn(Cc2n[nH]c(=S)n2C)n1 2521311 GNRJVOLROJNCTG-UHFFFAOYSA-N 209.278 1.031 0 50 BDAA O=C(O)c1ccc2c(Cl)ncnc2c1 35270022 APWMYFRHUCIZII-UHFFFAOYSA-N 208.604 1.981 0 50 BDAA O=C(NC[C@@H]1CCCS1)[C@H]1CC1(F)F 335181844 RRZYOVZQIOKNQC-NKWVEPMBSA-N 221.272 1.653 0 50 BDAA CC(=O)N[C@H](C(=O)O)c1cc(C)ccc1C 77331762 ZVTVZUHLTRIXTO-NSHDSACASA-N 221.256 1.565 0 50 BDAA Cc1ncc(Br)cc1CO 224807785 NFWUELSONPCFNR-UHFFFAOYSA-N 202.051 1.645 0 50 BDAA Cc1c(Br)cnc(O)c1C(=O)O 144067209 XWBBDMPPUISBGX-UHFFFAOYSA-N 232.033 1.556 0 50 BDAA CCc1cc(N(C)[C@H](C)C[S@@](C)=O)ncn1 613892077 HGRRYWQVPXFFNK-JDNHERCYSA-N 241.360 1.242 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2C[C@@H](N)[C@H]2C1 91302512 IIZSRECJUBGQCE-HRDYMLBCSA-N 212.293 1.201 0 50 BDAA Cc1ccnc(I)n1 95829529 LBLWIGSPWVYIPO-UHFFFAOYSA-N 220.013 1.390 0 50 BDAA O=C(Nc1cccnc1Cl)N[C@@H]1CCNC1 97515024 SRPZJJMPJYGUCC-SSDOTTSWSA-N 240.694 1.218 0 50 BDAA Cn1ncnc1[C@H]1CCC(=O)N(C2CCCC2)C1 91914585 KFHQLFQDSSIEFT-JTQLQIEISA-N 248.330 1.464 0 50 BDAA Cc1noc([C@@H]2CCN(C(=O)c3ccoc3)C2)n1 299798881 SZZZWONURRAXGM-SECBINFHSA-N 247.254 1.601 0 50 BDAA CCCc1cnc(N[C@H]2CC(=O)N(CC)C2)nc1 823012078 VHRWVEQMBQUBIX-NSHDSACASA-N 248.330 1.462 0 50 BDAA COC[C@@H]1CCCN1Cc1cccc(C(=O)O)c1 240824939 QMKFETIJHJLYOQ-ZDUSSCGKSA-N 249.310 1.996 0 50 BDAA OC1(O)CCN(Cc2ccccc2)CC1(F)F 95630131 VUYVXSSPDOWKFE-UHFFFAOYSA-N 243.253 1.209 0 50 BDAA in-vitro COP(=O)(CC(=O)OC(C)(C)C)OC 2584412 SAZYDWOWLRDDRQ-UHFFFAOYSA-N 224.193 1.814 0 50 BDAA in-vitro Cc1cc(=O)c(C(=O)O)nn1-c1ccccc1 88302 IYLQQYCKWAAZLD-UHFFFAOYSA-N 230.223 1.239 0 50 BDAA in-vitro Cc1ccc(O)c(C(=O)N[C@@]2(C)CCCOC2)c1 221709087 LLPDKLDGJRHVBR-AWEZNQCLSA-N 249.310 2.000 0 50 BDAA COc1cc2nccc(O)c2cc1C(=O)O 115306847 MSZYWVOSDXCACV-UHFFFAOYSA-N 219.196 1.647 0 50 BDAA in-vitro CC[C@@H](Oc1ccccc1OC)C(N)=O 16552296 BWGMKFSSGONEPM-MRVPVSSYSA-N 209.245 1.338 0 50 BDAA CC[C@@H](CC(=O)O)NC(=O)OC(C)(C)C 22014076 RJCHFHWEJSMOJW-ZETCQYMHSA-N 217.265 1.764 0 50 BDAA in-vitro C=CC(=O)N1CCC[C@H](c2cccnc2)C1 863971310 OAAFUJFJNRCDIQ-LBPRGKRZSA-N 216.284 1.974 0 50 BDAA C[C@@]12C[C@H]1CN(C(=O)c1ccc3nn[nH]c3c1)C2 1772811497 UUJCLUOTQWAYMY-ZANVPECISA-N 242.282 1.440 0 50 BDAA OC[C@H]1CCCN(Cc2cccnc2)C1 5331411 FNXJMDSDUPCAOP-LBPRGKRZSA-N 206.289 1.286 0 50 BDAA CCOC(=O)Cc1sc(N)nc1C 355143 QEZIBLVBXQCOTD-UHFFFAOYSA-N 200.263 1.139 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CCC[C@H]1CCO 3884552 MXPOLUPSEVGAAS-VIFPVBQESA-N 215.293 1.768 0 50 BDAA in-vitro COc1ccc([C@H]2NCCc3[nH]cnc32)cc1 4637223 UOPHZIRDFPECOW-GFCCVEGCSA-N 229.283 1.653 0 50 BDAA biogenic,in-vitro Cn1ccnc1CC(=O)c1ccccc1 8746511 FUBNXOPFBZJAOY-UHFFFAOYSA-N 200.241 1.846 0 50 BDAA in-vitro Cc1cc(CNC(=O)N2CCC[C@@H]2CO)ccn1 828799259 HLLSNYWYFITOPB-GFCCVEGCSA-N 249.314 1.056 0 50 BDAA CNc1cc(CNC(=O)NC2CC2)ccn1 1263763384 DBXRFQXPHPLSOD-UHFFFAOYSA-N 220.276 1.085 0 50 BDAA CC(C)(C)OC(=O)N[C@H]1CCNC2(CC2)C1 1857783327 CTIWJPHESMDSHS-VIFPVBQESA-N 226.320 1.796 0 50 BDAA c1c[nH]c(=N[C@H]2C[C@@H]3CCC[C@@H]3C2)cn1 1875288596 OCHAWUCRTFMTLO-JGPRNRPPSA-N 203.289 1.889 0 50 BDAA C=CC(=O)NC[C@](C)(O)c1cccs1 1875365318 BKLOSUBMAIFCHY-JTQLQIEISA-N 211.286 1.258 0 50 BDAA Cc1noc(=O)n1CCc1ccccc1 1875391328 ITQKHOHHTFZXTD-UHFFFAOYSA-N 204.229 1.387 0 50 BDAA CC(=O)NC1CCN(C(=O)OC(C)(C)C)CC1 36533663 GIJOQYNFKUGGNT-UHFFFAOYSA-N 242.319 1.522 0 50 BDAA in-vitro CN(C)CCN(CC(=O)O)C[C@H]1CC=CCC1 402234330 YKHYKWSUNXHGTK-LBPRGKRZSA-N 240.347 1.291 0 50 BDAA C[C@@H]1OCC[C@]1(O)CNC(=O)C(C)(C)C1CC1 331602747 DIFXYSOXVYPHOX-ZANVPECISA-N 241.331 1.079 0 50 BDAA C[C@H]1[C@@H]2CN(C(=O)C34CCC(C(=O)O)(C3)C4)C[C@H]12 2325808653 RGMNKSOIYQRZRF-SZKJKMSSSA-N 249.310 1.356 0 50 BDAA Nc1nnc(-c2ccc(C(=O)O)cc2)s1 106364 LQHNMNCRCCSJQW-UHFFFAOYSA-N 221.241 1.486 0 50 BDAA in-vitro C[C@@H]1SCCN(C(=O)CCCN)[C@@H]1C 157708509 SRARLJLXORQYSQ-BDAKNGLRSA-N 216.350 1.078 0 50 BDAA CCc1cccc2c(C=O)cn(CC(N)=O)c12 470947 OBNKIKJSTYVWRR-UHFFFAOYSA-N 230.267 1.502 0 50 BDAA COC(=O)C[C@H](CC(=O)O)n1cccc1 3091236 YLZOZOZMEPINAH-QMMMGPOBSA-N 211.217 1.067 0 50 BDAA NC1=N[C@@](O)(c2ccc(Cl)cc2)CC1 6863382 CFQBALSDTQOQDB-JTQLQIEISA-N 210.664 1.636 0 50 BDAA CCc1ccccc1N1C(=O)CNC1=S 6125582 MRPYVUMTBSFETG-UHFFFAOYSA-N 220.297 1.470 0 50 BDAA in-vitro COc1ccc(O)cc1[C@@H]1NCCc2[nH]cnc21 65528129 HXIXONBZDJFCQM-LBPRGKRZSA-N 245.282 1.359 0 50 BDAA O=C(O)Cc1ncccc1OC(F)F 409418820 BEUMJUJCIDIASA-UHFFFAOYSA-N 203.144 1.310 0 50 BDAA CC(=O)[C@H](C)Oc1ccc2c(c1)OCO2 169269 BYIVAECGUIYOLC-QMMMGPOBSA-N 208.213 1.772 0 50 BDAA in-vitro CN(Cc1ccccc1)C(=O)[C@@H]1CCCO1 617017 AJQOHMKOYHIBCK-LBPRGKRZSA-N 219.284 1.824 0 50 BDAA Cc1ccc(-c2nc(=O)c(C)n[nH]2)cc1 12336380 CNLVCGMKLBNXPI-UHFFFAOYSA-N 201.229 1.449 0 50 BDAA Cn1cc(NC(=O)[C@@H]2CCC(F)(F)C2)cn1 336347866 HXNQBKDPKUKZNZ-SSDOTTSWSA-N 229.230 1.794 0 50 BDAA CO[C@H]1CCCN(c2ncnc3[nH]ccc23)CC1 363676621 WTDCQZFMVAGUNA-JTQLQIEISA-N 246.314 1.963 0 50 BDAA Cn1nccc1C(=O)N[C@H]1CC[C@@H](F)C1 335316951 WIAOURJQJWFWMS-SFYZADRCSA-N 211.240 1.041 0 50 BDAA CCC(CC)(CN[C@@H]1CCO[C@@H]1C)C(=O)O 263059854 MMEXJZNGQFDNGS-NXEZZACHSA-N 229.320 1.644 0 50 BDAA Cc1cccc(/C=C/C(=O)N2CCC[C@@H]2CN)c1 237824569 AWTOKVNXMZVMGJ-HSBSLETESA-N 244.338 1.958 0 50 BDAA Cc1ccccc1N1C(=O)CNC[C@@H]1C 82170032 XRVOWIKSYCZBOK-JTQLQIEISA-N 204.273 1.320 0 50 BDAA O=C(O)[C@H]1CCC[C@@H](Br)C1=O 139201896 AUQWJFMEDWJXNT-CRCLSJGQSA-N 221.050 1.204 0 50 BDAA COCc1cc(=O)[nH]c(Nc2ccc(F)cc2)n1 41595785 POYABGWFOGGGPU-UHFFFAOYSA-N 249.245 1.799 0 50 BDAA CCOC(=O)[C@H](N)c1ccncc1Cl 514251251 UZBGFTWHGPPNLK-MRVPVSSYSA-N 214.652 1.298 0 50 BDAA COC[C@H](C)c1nc(-c2cnccn2)no1 177034410 QFUVTFXYESFQDG-ZETCQYMHSA-N 220.232 1.277 0 50 BDAA O=c1[nH]c(-c2ccccc2)nc2[nH]ccc12 96028742 FBCXXFFNKMCXBW-UHFFFAOYSA-N 211.224 1.918 0 50 BDAA C[C@H]1C[C@@H](C)CN(C(=O)[C@H](C)N2CCCC2)C1 249318493 PPTRFPMRCBHLQQ-XQQFMLRXSA-N 238.375 1.975 0 50 BDAA O=c1ccc(Br)nn1CC1CCC1 255188453 JZBHCKMTZKVBCX-UHFFFAOYSA-N 243.104 1.806 0 50 BDAA NS(=O)(=O)c1c(Cl)ccc(Cl)c1F 263624524 RHLFBRQHYYNSME-UHFFFAOYSA-N 244.074 1.780 0 50 BDAA c1cn(CC2(CN[C@H]3CCCOC3)CC2)cn1 820408716 FLRLGHMLJMGNMK-LBPRGKRZSA-N 235.331 1.432 0 50 BDAA Cc1ccc2n[nH]cc2c1[C@@H]1CC[C@@H](CN)NC1 757207393 ATMMMKHAVVMEFZ-MNOVXSKESA-N 244.342 1.666 0 50 BDAA C[C@H]1C[C@H](N)CCN1Cc1ccccc1 49708368 ZXRSAZKEWVLRNS-WCQYABFASA-N 204.317 1.998 0 50 BDAA in-vitro COC(=O)c1[nH]c(=O)c2ccccc2c1O 95618529 JOURGLFWVLLAPY-UHFFFAOYSA-N 219.196 1.020 0 50 BDAA in-vitro OC1(c2ccc(Br)cc2)COC1 95627019 KNQDDTUCGFNECR-UHFFFAOYSA-N 229.073 1.667 0 50 BDAA in-vitro NCc1cc(Br)ncc1F 95631138 JRTJYHCCHNIESB-UHFFFAOYSA-N 205.030 1.442 0 50 BDAA in-vitro O=C(NCC1CC1)c1c[nH]nc1-c1ccco1 630643226 ORJAPVVEMHKBQV-UHFFFAOYSA-N 231.255 1.810 0 50 BDAA Cc1n[nH]c(C)c1CNC(=O)[C@H]1CCCS1 718268392 WTQJNXPNSXWTPU-SNVBAGLBSA-N 239.344 1.538 0 50 BDAA CC1CC(NC(=O)c2cccc3nc(O)[nH]c23)C1 574821771 OJDQNQHEAMFWBB-UHFFFAOYSA-N 245.282 1.797 0 50 BDAA CCOC(=O)c1cc(C(=O)C2CC2)c[nH]1 1774020989 PPLLWIRPIAVJIO-UHFFFAOYSA-N 207.229 1.784 0 50 BDAA CCc1nc(=N[C@@H](CC)C(OC)OC)s[nH]1 585092272 MNLBQYUBCIDCTF-ZETCQYMHSA-N 245.348 1.332 0 50 BDAA O=S(=O)(CCC1(O)CCC1)c1cccnc1 1652220134 OTZDSAVXTKUENC-UHFFFAOYSA-N 241.312 1.160 0 50 BDAA Cc1ccc(C(=O)N[C@H](C)c2ncccn2)o1 1615586154 JHKBZTKZKTWXHL-SECBINFHSA-N 231.255 1.869 0 50 BDAA C[C@H](c1ccncn1)N(C)C(=O)c1ccoc1 1857683352 RAVKIBKHNZAJGL-SECBINFHSA-N 231.255 1.903 0 50 BDAA CCCC(=O)NCc1nc2ccccc2[nH]1 200671 MXDONONSXPZRMO-UHFFFAOYSA-N 217.272 1.979 0 50 BDAA in-vitro O=C(O)c1cc(-c2ccccc2)ncn1 8699971 WPZVBDSJGHLIMS-UHFFFAOYSA-N 200.197 1.842 0 50 BDAA in-vitro CC(=O)O[C@H]1CC[C@@H]2[C@@H]1CC[C@H]2OC(C)=O 19877903 HYVIARUUVHVLHF-BKUVIOGVSA-N 226.272 1.670 0 50 BDAA CSCC[C@H](N)c1nnc2ccccn12 4218865 UWRILAHKMPTJPB-QMMMGPOBSA-N 222.317 1.482 0 50 BDAA in-vitro COC(=O)c1cc(=O)c2cc(Cl)ccc2[nH]1 4344193 HESVUOITGSAKKR-UHFFFAOYSA-N 237.642 1.968 0 50 BDAA in-vitro COC(=O)[C@H]1CCN[C@H](c2ccccc2)C1 8700050 HJYDTRNWYSGYKS-RYUDHWBXSA-N 219.284 1.900 0 50 BDAA in-vitro O=C(Cc1ccc(O)cc1)N1CC(CF)C1 335392109 BIGDPDCUMGYQIF-UHFFFAOYSA-N 223.247 1.363 0 50 BDAA C=CC(=O)NCC[C@@H]1COc2ccccc2O1 1262555839 LGCACDLQPKDLDD-SNVBAGLBSA-N 233.267 1.519 0 50 BDAA C[C@H]1[C@@H](C)NCCN1C(=O)c1cccc(CO)c1 888096554 IWZBDHDDOQCYBB-MNOVXSKESA-N 248.326 1.001 0 50 BDAA NC[C@H]1CC[C@H](NC(=O)NCc2ccccc2)C1 307647108 CIOBMRBHBUYTBA-STQMWFEESA-N 247.342 1.613 0 50 BDAA NCCc1ccc(C(=O)N2CC=CC2)cc1 309470607 ALJZPQARLCIJRG-UHFFFAOYSA-N 216.284 1.200 0 50 BDAA CN1C[C@@H](N[C@@H]2CCCC23CCC3)CCC1=O 334758383 VGUFKMOKHKCAIV-NWDGAFQWSA-N 236.359 1.920 0 50 BDAA Cc1noc(C)c1CN1CCOCC2(CC2)C1 335975032 HCKRYJWSHXNOOM-UHFFFAOYSA-N 236.315 1.904 0 50 BDAA O=C1CC[C@H]2CN(CC3CC(F)(F)C3)CCN12 336197507 QTGCDTLCPBFSRX-JTQLQIEISA-N 244.285 1.338 0 50 BDAA Cc1cnc(CN2CC[C@@H](O)CC(C)(C)C2)cn1 448552971 MNRQWWXVIVIIPB-CYBMUJFWSA-N 249.358 1.768 0 50 BDAA Cc1cc(CNCc2cccnc2C)n(C)n1 341346720 PAJVNSFXMUJRFV-UHFFFAOYSA-N 230.315 1.722 0 50 BDAA CCc1ccnc(NC(=O)c2ncc[nH]2)c1 2100534060 RPQBDNPPDHOIEV-UHFFFAOYSA-N 216.244 1.619 0 50 BDAA C/C=C/C=C/CC[C@@H](O)C[C@@H](O)CCO 2332922379 XFNZCKZYQINCFG-JDSJXTGXSA-N 214.305 1.393 0 50 BDAA COC(=O)Nc1ccc2ncn(C)c(=O)c2c1 106885 QTBHYZQFHMWHJA-UHFFFAOYSA-N 233.227 1.112 0 50 BDAA COc1ccccc1C[C@@H](CC(=O)O)C(=O)O 184494 FNFQVGGMLXFROD-VIFPVBQESA-N 238.239 1.413 0 50 BDAA biogenic CN1CCC[C@H](OC(=O)c2ccco2)C1 187989 KTNFUDPJGVBBNF-VIFPVBQESA-N 209.245 1.531 0 50 BDAA Cc1[nH]cnc1CN1CCCC[C@H]1CO 216790 LERVZUSDXAZSNS-JTQLQIEISA-N 209.293 1.065 0 50 BDAA CCOc1cc(-n2nc(C)cc2C)ncn1 291887 UDQDNZVWIZHCCY-UHFFFAOYSA-N 218.260 1.678 0 50 BDAA O=CN1CCN(C[C@H]2CC=CCC2)CC1 761381 DLSSUDRSKMFPNR-LBPRGKRZSA-N 208.305 1.117 0 50 BDAA CCOC(=O)C(=O)Nc1ccccc1C 1624492 OVFYTRYWFURUJL-UHFFFAOYSA-N 207.229 1.497 0 50 BDAA Nc1cc(S(=O)(=O)O)ccc1Cl 1683623 XJQRCFRVWZHIPN-UHFFFAOYSA-N 207.638 1.169 0 50 BDAA COc1cccc2c(=O)c3c(cnn3C)[nH]c12 3983793 CVSXUHASXZCSOW-UHFFFAOYSA-N 229.239 1.423 0 50 BDAA biogenic O=C(O)CCn1c(=O)oc2ccc(Cl)cc21 6528356 ODWSXTKSQNMMMQ-UHFFFAOYSA-N 241.630 1.723 0 50 BDAA O=C(O)CSc1nc(O)c2ccccc2n1 8673116 MVJSWCZVASBMCH-UHFFFAOYSA-N 236.252 1.512 0 50 BDAA O=S1(=O)C[C@@H]2[C@H]1[C@H]1O[C@H]2c2ccccc21 101144507 RUGFFBVDDUMAOJ-NAKRPEOUSA-N 222.265 1.226 0 50 BDAA Nc1ccc2nnc(Br)n2c1 66347853 BCENHUIZTVBBCU-UHFFFAOYSA-N 213.038 1.074 0 50 BDAA Cc1n[nH]c(-c2ccc(-n3cnnc3)cc2)n1 65376400 DYYGEFKDKHHTRQ-UHFFFAOYSA-N 226.243 1.361 0 50 BDAA c1ccc(Cn2cnnc2[C@H]2CCCNC2)cc1 66323530 RRPXSQBSDYMACQ-ZDUSSCGKSA-N 242.326 1.793 0 50 BDAA COC(=O)c1ccc(C(F)(F)F)c(N)c1N 117989988 YJMRBLWMFZDJAZ-UHFFFAOYSA-N 234.177 1.656 0 50 BDAA NC[C@H]1Cc2cc(F)cc(-c3cnccn3)c2O1 67879631 MOKJNFNJZICTFP-SNVBAGLBSA-N 245.257 1.545 0 50 BDAA O=C(O)[C@H]1CS[C@H](c2cccs2)N1 54091 ZUDFHYZUQCNUJF-IYSWYEEDSA-N 215.299 1.536 0 50 BDAA in-vitro Cc1cc(=O)oc2cc(NC(=O)[C@H](C)N)ccc12 57544 IWSOXHMIRLSLKT-QMMMGPOBSA-N 246.266 1.387 0 50 BDAA biogenic,in-vitro COc1ccc2c(c1)sc1nc(=O)ccn12 104729 HHQZVPAQTWLWON-UHFFFAOYSA-N 232.264 1.918 0 50 BDAA CCOC(=O)C(=O)c1c[nH]c2ccccc12 1594981 WTPMFFQBDYIARF-UHFFFAOYSA-N 217.224 1.914 0 50 BDAA biogenic,in-vitro Cc1cccc(N[C@@H]2CCS(=O)(=O)C2)c1 3865850 BKUNRPHSVGRPOU-LLVKDONJSA-N 225.313 1.594 0 50 BDAA COc1cc([C@@H]2OC[C@H](C)O2)ccc1O 6037912 RFGCVZIIIHRESZ-WRWORJQWSA-N 210.229 1.835 0 50 BDAA endogenous,in-man O=C(c1csc(O)n1)N1C[C@H]2CCC[C@@H]21 334495560 PNUPYUKMDORJAS-SVRRBLITSA-N 224.285 1.473 0 50 BDAA C[C@H]1[C@@H](Cc2ccccc2)CCN1C(=O)[C@@H](C)N 261850901 OTYMYAQDQPEUAZ-MBNYWOFBSA-N 246.354 1.813 0 50 BDAA Nc1ccc(F)c(C(=O)O)c1Br 216832460 PFWBIYIRJQLGRS-UHFFFAOYSA-N 234.024 1.869 0 50 BDAA CCCNC(=O)N1CCC2(CCNCC2)C1 67964736 GCYRHEIGCAXYPA-UHFFFAOYSA-N 225.336 1.182 0 50 BDAA COC(=O)c1cnn(-c2ccccn2)c1 198549395 GUYWPFCYHCIWPU-UHFFFAOYSA-N 203.201 1.054 0 50 BDAA Cc1cnn(C)c1CN1CCC=C(F)C1 290224534 FHINLHPTAZFAOA-UHFFFAOYSA-N 209.268 1.788 0 50 BDAA CCS(=O)(=O)c1cccc(-c2c[nH]cn2)c1 96163724 OBCMLLYMQNMYAR-UHFFFAOYSA-N 236.296 1.870 0 50 BDAA O=C(c1ccsc1)N1CCO[C@@H](CF)C1 335213232 GQEZQRBWZDQNQH-VIFPVBQESA-N 229.276 1.559 0 50 BDAA c1ncn(C2CCCCC2)c1CN1CCNCC1 243901789 BDZHQFYIABHRTN-UHFFFAOYSA-N 248.374 1.794 0 50 BDAA CO[C@]1(C)C[C@@H](N[C@H]2CCN(C)C2=O)C1(C)C 358154295 NPUCIVQCQQHTLE-OPQQBVKSSA-N 240.347 1.010 0 50 BDAA COC(=O)c1cc(=O)n2cc(Cl)ccc2n1 260119669 INQUFYTXYVXXAB-UHFFFAOYSA-N 238.630 1.135 0 50 BDAA CCOc1cc(OCC)c(C(=O)O)cn1 582468966 RDVUQDJAMHARHW-UHFFFAOYSA-N 211.217 1.577 0 50 BDAA Nc1ccnc(-c2cc(N)nc3[nH]ccc23)c1 72120727 YAUCJKAWSFNKCQ-UHFFFAOYSA-N 225.255 1.789 0 50 BDAA N[C@@H](C1CCC1)[C@]1(O)CCCSC1 958528539 QBZJNQKGCFYVEB-UWVGGRQHSA-N 201.335 1.372 0 50 BDAA CCC[C@@H]1CN(c2ncnc3[nH]ccc23)CCN1 895057672 HCCPNMFIIGFIHE-SNVBAGLBSA-N 245.330 1.536 0 50 BDAA Cc1cc(C(=O)N[C@H]2C=CCCC2)cc(O)n1 134153457 LPRNLMWKRSOEMU-NSHDSACASA-N 232.283 1.934 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@@H](CO)[C@@H](F)C1 95616715 UIACYDBUYRFVMD-IUCAKERBSA-N 233.283 1.574 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CCC[C@@H]2C[C@@]21C(=O)O 211848315 DRQHCLGJNMXFGK-PELKAZGASA-N 241.287 1.861 0 50 BDAA CCn1c(=O)c(=O)n(CC(C)C)c2ccccc21 408525306 VNPIUAKVBOQWHV-UHFFFAOYSA-N 246.310 1.839 0 50 BDAA CCC(=O)[C@H](C)OC(=O)c1cnn2ncccc12 585137948 CQIPFGDDQUHZQK-QMMMGPOBSA-N 247.254 1.254 0 50 BDAA C=CC(=O)N1CC(=O)N(C)[C@H]1c1ccccc1 585124392 BALRXYUVDHHPOL-CYBMUJFWSA-N 230.267 1.172 0 50 BDAA CC1(C)[C@@H](O)C[C@@H]1NC(=O)C1(CF)CCC1 335504305 UIFGWAAKHAEYKJ-IUCAKERBSA-N 229.295 1.402 0 50 BDAA CCCN(C[C@H]1CCCCO1)C(=O)CCN 158927157 AOWWHHGPNUIQMZ-LLVKDONJSA-N 228.336 1.143 0 50 BDAA Nc1ccc(F)c(Br)c1C(=O)O 263617427 NTTSFEVYBCJKMS-UHFFFAOYSA-N 234.024 1.869 0 50 BDAA C[C@@]12C[C@H]1CN(c1nc(C(N)=O)cs1)C2 1772808010 DXXICSVIAYVLQC-WKEGUHRASA-N 223.301 1.088 0 50 BDAA COCCNC(=O)/C=C/c1ccc(OC)cc1 2824940 IMNCSLTVRKNCJF-VMPITWQZSA-N 235.283 1.471 0 50 BDAA COC(=O)c1cc(=O)c2cc(C)ccc2[nH]1 15829061 MRDGZDDDGVIAJY-UHFFFAOYSA-N 217.224 1.623 0 50 BDAA in-vitro CS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1 153754 CTTWSFIIFMWHLQ-UHFFFAOYSA-N 234.660 1.442 0 50 BDAA in-vitro O=C(O)C1CCN(C(=O)c2ccco2)CC1 873474 GGWOZMNUCDKQIN-UHFFFAOYSA-N 223.228 1.216 0 50 BDAA in-vitro CC(=O)N1c2ccccc2C[C@@H]1C(=O)O 2579318 OGMIMMRKTFZDKW-SNVBAGLBSA-N 205.213 1.049 0 50 BDAA in-vitro O=C(O)C1CCN(c2ccncc2)CC1 4482410 UISWRUUBFFHGLE-UHFFFAOYSA-N 206.245 1.383 0 50 BDAA in-vitro CC(C)(C)OC(=O)N[C@@H](C(=O)O)C1CCC1 22013836 OHDFGIXTRBDGRB-MRVPVSSYSA-N 229.276 1.764 0 50 BDAA in-vitro NCC(F)(F)c1ccc(C(=O)O)cc1 1857783450 PRVWZEGXBCQWTQ-UHFFFAOYSA-N 201.172 1.435 0 50 BDAA NCCCC(=O)N1CCC[C@H]1C1CCC1 157378293 XHYXWSZTCWZRQC-NSHDSACASA-N 210.321 1.516 0 50 BDAA CC1(CN2CC[C@@H](C(C)(C)O)C2)CCOCC1 822307011 IEGLHFSYARVKFZ-GFCCVEGCSA-N 241.375 1.896 0 50 BDAA O=C(CCc1cn[nH]c1)NCc1cccc(F)c1 827820442 NZSNITKHKKEUQM-UHFFFAOYSA-N 247.273 1.798 0 50 BDAA C[C@H]1NC(=S)N([C@@H]2CCC3(CC3)C2)C1=O 2325799080 SWMSINBMWMVRJU-HTQZYQBOSA-N 224.329 1.424 0 50 BDAA CNC1(CN=c2[nH]c(C)nc3c2CCCC3)CC1 2325806056 PUXDTFVLJIYQAE-UHFFFAOYSA-N 246.358 1.250 0 50 BDAA O=C(O)c1cc2ncc(Br)cn2n1 255468 WDICXYMIEJAABR-UHFFFAOYSA-N 242.032 1.190 0 50 BDAA CCc1ccc(-c2ccc(=O)[nH]n2)cc1 389315 WRMGYZYIXOIATK-UHFFFAOYSA-N 200.241 1.999 0 50 BDAA CC(C)(C)C(=O)NC[C@@H](O)c1ccccc1 405603 HYMFWOJCXBWXGX-LLVKDONJSA-N 221.300 1.882 0 50 BDAA CC(C)(O)CNC(=O)c1ccc(Cl)cc1 451302 FSKBDJBAFNCHEA-UHFFFAOYSA-N 227.691 1.841 0 50 BDAA Nc1cc(=O)[nH]c(=S)n1-c1ccc(F)cc1 528158 WMUWLDZBWYPKKP-UHFFFAOYSA-N 237.259 1.616 0 50 BDAA O=C(O)[C@H]1CCCN1CCc1ccccc1 1635860 YUXNBRQJYQYUSR-GFCCVEGCSA-N 219.284 1.778 0 50 BDAA CCOC(=O)[C@@H]1CC[C@@H]2CCCCN2C1=O 1641331 LVUMZRALTVHCSE-VHSXEESVSA-N 225.288 1.341 0 50 BDAA COc1cc(OC)cc([C@H](N)c2nccn2C)c1 7986300 BCTNOSQPAZUHMI-LBPRGKRZSA-N 247.298 1.485 0 50 BDAA C[C@@H](C(=O)N[C@H](C)c1cnn(C)c1)n1ccnc1 32541650 SITFHXJFFRQTFF-ZJUUUORDSA-N 247.302 1.055 0 50 BDAA Cc1cc(CN(C)c2cc(N(C)C)ncn2)n[nH]1 32529609 BDQDWJXLGPOBKY-UHFFFAOYSA-N 246.318 1.211 0 50 BDAA COC(C)(C)C[C@@H](C)NCCc1ncc[nH]1 124858491 ADKITEKINRGHBV-SNVBAGLBSA-N 225.336 1.745 0 50 BDAA COC[C@H]1CN(Cc2cc[nH]n2)CC(C)(C)O1 284563264 NROLWNOYZHUXGL-LLVKDONJSA-N 239.319 1.036 0 50 BDAA O=S(=O)(c1ccccc1O)N1CCCC1 71533223 KSQKOCRHCYTYLM-UHFFFAOYSA-N 227.285 1.177 0 50 BDAA C[C@@H]1SCCN(C(=O)[C@H]2CCOC2)[C@H]1C 246487457 YZHOBXXLBHVWSO-GUBZILKMSA-N 229.345 1.375 0 50 BDAA Cc1sc(-n2ncnn2)c(C(=O)O)c1C 575440927 CRTULLQKXGXCBD-UHFFFAOYSA-N 224.245 1.039 0 50 BDAA CNc1ccc(C(N)=O)c(Br)c1 694950521 LLIVUFAJLVGSKY-UHFFFAOYSA-N 229.077 1.590 0 50 BDAA O=C(O)[C@H]1CN(C2CCOCC2)C[C@@H]1C1CC1 1565526403 JGPDTVBBMSXUDO-NEPJUHHUSA-N 239.315 1.208 0 50 BDAA O=C(O)[C@H]1CN(Cc2ccccn2)C[C@@H]1C1CC1 1565507263 CTPGYZMQACTIAP-OLZOCXBDSA-N 246.310 1.624 0 50 BDAA C=CC(=O)N[C@@H](c1nccs1)C1CC1 888102147 IJDCAPCEKHNYNK-SECBINFHSA-N 208.286 1.896 0 50 BDAA C/C(=C\Cl)CS(=O)(=O)Cc1n[nH]c(C)n1 899497468 UHZKRUIRTMLANS-ZZXKWVIFSA-N 249.723 1.171 0 50 BDAA CC(C)(C)OC(=O)N1CC(F)(C(=O)O)C1 59243875 FJLIZBBURXQODR-UHFFFAOYSA-N 219.212 1.030 0 50 BDAA in-vitro Cc1cn(C)nc1CN[C@]12CCC[C@H]1NCC2 1579818299 LASVSDKYLCOZCZ-OLZOCXBDSA-N 234.347 1.103 0 50 BDAA CCn1cnc2c(N3CC=CC3)ncnc21 408523103 GVFFEIXKYCXTME-UHFFFAOYSA-N 215.260 1.222 0 50 BDAA CCCN(CCC)C(=O)c1cc(=O)n(C)o1 170614516 CQHUUQFZARRZGT-UHFFFAOYSA-N 226.276 1.241 0 50 BDAA O=C(N[C@H]1CCCOC1)c1c(F)cccc1F 170621952 USOHFMNFHHTRFL-QMMMGPOBSA-N 241.237 1.874 0 50 BDAA Cc1nn2ncccc2c1-c1cncc(O)c1 1875243042 MUXFZQBTWIRHSA-UHFFFAOYSA-N 226.239 1.805 0 50 BDAA CCOc1ncc(C/C(=C\OC)C(=O)O)cn1 210362177 KNVPZHWMQUCNAG-VQHVLOKHSA-N 238.243 1.033 0 50 BDAA COC(=O)c1nc(N)sc1CC(C)C 8762637 ITSRZQHYKKOAEW-UHFFFAOYSA-N 214.290 1.710 0 50 BDAA in-vitro CC(=O)N1CC(=O)Nc2c(F)cccc21 334173015 BOHVZACJNRLYJQ-UHFFFAOYSA-N 208.192 1.131 0 50 BDAA CN(C(=O)CCC(=O)O)C1CCCCC1 615777 FURZLMCFJOLPME-UHFFFAOYSA-N 213.277 1.642 0 50 BDAA in-vitro O=C(O)c1cc(N2CCCCC2)ccn1 1703858 SKWHGCFXCHSXOF-UHFFFAOYSA-N 206.245 1.770 0 50 BDAA in-vitro O=S(=O)(CCOC1CC1)c1ncccc1F 1615572880 JPPCDZVFDLHMIF-UHFFFAOYSA-N 245.275 1.173 0 50 BDAA Cc1ccc(CC(=O)N2C[C@@H](C)N[C@H](C)C2)cn1 153942069 DJEXRYQOZOIMGU-VXGBXAGGSA-N 247.342 1.141 0 50 BDAA C=C=CCNS(=O)(=O)CC[C@@H]1C[C@H]1C1CC1 1616037105 CNQAJKZNDANPLT-NEPJUHHUSA-N 241.356 1.683 0 50 BDAA CC(C)[C@H](NC(=O)[C@@H]1CCC(F)(F)C1)C(N)=O 360551457 UGCZDHHBTRYKDF-SFYZADRCSA-N 248.273 1.048 0 50 BDAA CC(C)n1ccc2c(C(=O)NCCO)cccc21 1565524172 DTQPXYUHXLJBOH-UHFFFAOYSA-N 246.310 1.944 0 50 BDAA COC(=O)[C@]1(c2ccc(F)cc2)CCNC1 260717375 MRSYHSNIQWVKAR-GFCCVEGCSA-N 223.247 1.230 0 50 BDAA Cc1ccc(C(=O)NC2CCN(C)CC2)o1 16605944 YHVSCSPSIQFXGV-UHFFFAOYSA-N 222.288 1.412 0 50 BDAA C[C@@H](Cc1ccsc1)NC(=O)c1ccnnc1 19782224 YSRHAECLDZOEOY-VIFPVBQESA-N 247.323 1.899 0 50 BDAA COCCOc1cc(Cl)cnc1OC 169725182 PQKGYUNBGGBXSD-UHFFFAOYSA-N 217.652 1.769 0 50 BDAA C[C@@H]1NCCN(C(=O)OC(C)(C)C)[C@H]1C 12357176 RMTXPZPWCLGBFD-IUCAKERBSA-N 214.309 1.604 0 50 BDAA in-vitro O=C(O)C(=O)NCC1(c2ccccc2)CCCC1 2998788 ZNHDPWQHMUXSEC-UHFFFAOYSA-N 247.294 1.699 0 50 BDAA O=C(NCC1CCNCC1)OCc1ccccc1 16697367 BZHPVEHRXAKHMV-UHFFFAOYSA-N 248.326 1.912 0 50 BDAA in-vitro Cc1cnc(CN2CCO[C@H](C)C2)cn1 336643583 DBGJGEMNTYJANB-SNVBAGLBSA-N 207.277 1.006 0 50 BDAA CCOc1ccc(NS(=O)(=O)N(C)C)cc1 30591 JDVADIUHDDCFHF-UHFFFAOYSA-N 244.316 1.304 0 50 BDAA CC(C)CN1C(=O)c2ccccc2C1=O 282330 DLGAPXQHTIJNJA-UHFFFAOYSA-N 203.241 1.939 0 50 BDAA CCN(CC)S(=O)(=O)c1ccc(OC)nc1 352062 BEXBDMBBAXLKKA-UHFFFAOYSA-N 244.316 1.121 0 50 BDAA CCC(=O)OCNC(=O)NC1CCCCC1 2163938 MNTFTEQLGFJNPI-UHFFFAOYSA-N 228.292 1.529 0 50 BDAA Cn1ccc(C(=O)Nc2cccc(N)c2)n1 2537575 XEFSOTASJNETSO-UHFFFAOYSA-N 216.244 1.255 0 50 BDAA CC[C@H](C)C(=O)Nc1ccc2c(c1)C(=O)NC2=O 2875548 OEOLCNIATDFEEU-ZETCQYMHSA-N 246.266 1.555 0 50 BDAA Cc1noc2ncnc(N3CCCC3)c12 6188483 VGEPUPBORSZCCA-UHFFFAOYSA-N 204.233 1.526 0 50 BDAA CCc1nc(C)sc1CN[C@@H]1CCCNC1 67723489 XXLFVRQZSQBJJY-SNVBAGLBSA-N 239.388 1.856 0 50 BDAA CCOC(=O)[C@@H](CC)N1CCC[C@@](C)(OC)C1 230273481 RYEGYBYUSHFDAF-DGCLKSJQSA-N 243.347 1.829 0 50 BDAA CC1(C)[C@@H](C(=O)Nc2nccs2)[C@H]1C(=O)O 79124165 LYWNCSZRGOAWHN-RITPCOANSA-N 240.284 1.438 0 50 BDAA CCc1cn[nH]c1NC(=O)c1cn[nH]c1C 158068995 PPSONSFVKNTJCV-UHFFFAOYSA-N 219.248 1.256 0 50 BDAA FC(F)[C@H]1CCCN1C[C@H]1CCOC1 334878130 SPLMNBHQCAUQGL-RKDXNWHRSA-N 205.248 1.752 0 50 BDAA COC(=O)c1cc(C(F)(F)F)cnc1OC 220508352 XKLOLWKHCLHTCC-UHFFFAOYSA-N 235.161 1.896 0 50 BDAA O=C(C[C@@H]1CCCOC1)NCCc1cccnc1 192524938 VJORHWPJHFBPPR-ZDUSSCGKSA-N 248.326 1.557 0 50 BDAA O=C(O)Cc1cccc(-c2cnccn2)c1 383682817 GORAMYBGQDCKMD-UHFFFAOYSA-N 214.224 1.771 0 50 BDAA Cc1nnc(N(C)C(=O)C[C@@H]2CCCO2)s1 291898946 QAPJKUGBHJHZJR-QMMMGPOBSA-N 241.316 1.378 0 50 BDAA Nc1ccnc(C[C@@H]2COc3ccccc3C2)n1 91695572 ZHLQFHQISLNBDQ-SNVBAGLBSA-N 241.294 1.853 0 50 BDAA CC[C@H](C)NC(=O)C(=O)N[C@@H]1CCCC[C@H]1C 242697281 CYDHGRHMLIWNRZ-OUAUKWLOSA-N 240.347 1.596 0 50 BDAA Cc1cc(=O)c(C(=O)NC2(C(C)C)CC2)cn1C 534634309 PTUDVBRHZAPSDC-UHFFFAOYSA-N 248.326 1.612 0 50 BDAA C[C@@H]1CCNCCN1C(=O)OC(C)(C)C 82370848 DUYDMHWWVXLFDB-SECBINFHSA-N 214.309 1.605 0 50 BDAA in-vitro CC(C)C[C@H](CN)CC(=O)OC[C@H]1C[C@@H](O)C1 408525593 HGVRSHQFWWTVKB-SDDRHHMPSA-N 243.347 1.312 0 50 BDAA Cn1ccnc1CN(C[C@H]1CCCOC1)C1CC1 244873102 WKBSNKGZOMZBKX-GFCCVEGCSA-N 249.358 1.811 0 50 BDAA Cc1cccc(CN(C[C@H](C)O)C[C@@H](C)O)c1 759124 RICIYQLEWHRWOG-BETUJISGSA-N 237.343 1.559 0 50 BDAA COc1nc(-c2cccnc2N(C)C)ncc1F 1875242969 JWXORNYCYDISMH-UHFFFAOYSA-N 248.261 1.752 0 50 BDAA CCOC(=O)[C@@H](C(=O)O)C1CCCCC1 449092 WSIZPDOYJBUYBA-SECBINFHSA-N 214.261 1.831 0 50 BDAA in-vitro C[C@H]1CCCCCN1C(=O)c1ccc(=O)[nH]n1 226958759 CYAWFAWKAMDIRE-VIFPVBQESA-N 235.287 1.175 0 50 BDAA COc1ccc(C[C@H](CCCN)C(=O)O)cc1 229475966 QKNFULJIXKSMBM-NSHDSACASA-N 237.299 1.677 0 50 BDAA O=C1CC[C@@H](C(=O)Nc2ccc(F)cc2)N1 6658224 MZPIBLMYUVBUPI-VIFPVBQESA-N 222.219 1.043 0 50 BDAA in-vitro CC(C)n1cnnc1[C@@H](C)N=c1cc[nH]cc1F 1529180616 MIMUGRUBKLQVER-SECBINFHSA-N 249.293 1.988 0 50 BDAA O=C(O)c1cn(Cc2ccc(F)cc2)nn1 13997987 RMWPNKWXZUADBT-UHFFFAOYSA-N 221.191 1.164 0 50 BDAA CC1CCC2(CC1)OC[C@H](Cn1cncn1)O2 16622686 UZVMVGJWMDMXEM-CXQJBGSLSA-N 237.303 1.600 0 50 BDAA S=C1NCN(C2CCCCCC2)CN1 19859373 WKACMXRNUPFBKY-UHFFFAOYSA-N 213.350 1.404 0 50 BDAA CON(C)C(=O)c1ncccc1Br 168124101 RNXGJIVYTZGDJU-UHFFFAOYSA-N 245.076 1.478 0 50 BDAA Cc1ccc([C@@H](C)NS(C)(=O)=O)c(C)c1 6698552 ODCJLLUSEKODCA-SNVBAGLBSA-N 227.329 1.914 0 50 BDAA CC(C)(NC(=O)c1ccccc1)C(=O)O 4899933 AXAMLHJXUICVAY-UHFFFAOYSA-N 207.229 1.280 0 50 BDAA in-vitro CC[C@H](Sc1ncnc2[nH]cnc12)C(=O)O 5349662 BCTOBILDXLCSIP-YFKPBYRVSA-N 238.272 1.308 0 50 BDAA CSC[C@H](C)NC(=O)NCCC1(O)CCC1 252510880 ZQLKMLOLUWLKBJ-VIFPVBQESA-N 246.376 1.342 0 50 BDAA CCN(C(=O)[C@@H]1CCOC1)c1cccnc1C 253393342 XAIJXNMKINTYPH-LLVKDONJSA-N 234.299 1.779 0 50 BDAA Cn1ncc2c1CC[C@@H](F)[C@H]2NCC(C)(C)O 1875280344 UYTALMBUVYLFKG-KOLCDFICSA-N 241.310 1.106 0 50 BDAA O=C(NCCc1c[nH]nc1C(F)(F)F)C1CC1 1875271037 VKMZZMHZEFFWGQ-UHFFFAOYSA-N 247.220 1.497 0 50 BDAA O=C(N[C@H]1C[C@@H](C(=O)O)[C@@H]2C[C@H]12)[C@@H]1C[C@@H]2CC[C@@H]21 1875313060 GOUAAXHQOCJMSX-VVMWJWGKSA-N 249.310 1.258 0 50 BDAA CCc1ccc(OCC(=O)N2CC[C@@H](N)C2)cc1 236935442 UQKPAJJNWFXJGE-GFCCVEGCSA-N 248.326 1.187 0 50 BDAA CN(C)c1ccnc(NC[C@H]2CCCO2)n1 301628236 BNOHAAZCIGNAIN-SECBINFHSA-N 222.292 1.134 0 50 BDAA Cc1cnc(CN(C)Cc2cscn2)cn1 336696842 HHEICUJDJOZFRW-UHFFFAOYSA-N 234.328 1.874 0 50 BDAA Cn1cnnc1SCC(=O)c1ccccc1 273623 MQPQQMUJJODTTJ-UHFFFAOYSA-N 233.296 1.790 0 50 BDAA O=C1OCC2=C1C[C@H](O)c1ccccc1CC2 401367 CNPQEHKYRZDXFZ-ZDUSSCGKSA-N 230.263 1.910 0 50 BDAA CN(C)c1ccc(NC(=O)CCC(=O)O)cc1 473981 CBZXTQQWIHMSAT-UHFFFAOYSA-N 236.271 1.556 0 50 BDAA CCOC(=O)CNC(=O)c1ccccc1F 2569421 NBNTXYDBYCKOOQ-UHFFFAOYSA-N 225.219 1.119 0 50 BDAA COCCNCc1nnc(-c2cccs2)o1 3888187 XLNRSGGKHIRGIB-UHFFFAOYSA-N 239.300 1.534 0 50 BDAA COc1ccc2c(c1)c(C=O)c(C(=O)O)n2C 8417073 JCHYYYMUOBZKKB-UHFFFAOYSA-N 233.223 1.698 0 50 BDAA biogenic CCCc1n[nH]c(=O)n1-c1cccc(C(C)=O)c1 65498917 XBUBKUNLXKUFJI-UHFFFAOYSA-N 245.282 1.716 0 50 BDAA O=C(O)Cc1cccc2c1OC(F)(F)O2 36438970 MALUPQXIZSPUNS-UHFFFAOYSA-N 216.139 1.635 0 50 BDAA O=S(=O)(c1ccc(F)cc1)N1CCC1 113801979 YJEGCAIJKZPCFH-UHFFFAOYSA-N 215.249 1.220 0 50 BDAA CC[C@H](C)C(=O)N1CCC[C@H](C)[C@H]1CN 251940531 SKFDEUREFZEDAD-GARJFASQSA-N 212.337 1.618 0 50 BDAA CC[C@@H]1CCCCN1CC(=O)N[C@H](C)COC 252475350 YUSUERYQLDEGLG-VXGBXAGGSA-N 242.363 1.402 0 50 BDAA COc1c(F)cc(F)c(C(=O)O)c1F 12359229 HBJGDRQQDGUBGN-UHFFFAOYSA-N 206.119 1.811 0 50 BDAA CC(=O)N[C@@H]1COCC[C@@H]1OCC1CCC1 219286677 MMAPZVUHVPQBJM-NEPJUHHUSA-N 227.304 1.097 0 50 BDAA CC1(C)NC(=O)N([C@H]2CCCc3c[nH]nc32)C1=O 335962085 OARAAEYIFRXLOO-QMMMGPOBSA-N 248.286 1.118 0 50 BDAA CCC(=O)NCc1ccc(-n2ccnc2)cc1 49344891 IRJKAGHYTWTFOF-UHFFFAOYSA-N 229.283 1.899 0 50 BDAA Cc1cc(C)c(O)c(N2C[C@H](C(=O)O)CC2=O)c1 45953726 MAQYZUJZKBQIRF-SECBINFHSA-N 249.266 1.447 0 50 BDAA CCc1nc(NCCO)c2cc(C)sc2n1 41090642 VQNCMAJIEVYBPC-UHFFFAOYSA-N 237.328 1.966 0 50 BDAA Cn1nc(I)cc1F 199743662 GSBYOONRELBHNC-UHFFFAOYSA-N 225.992 1.164 0 50 BDAA Cc1cc2cc(C(=O)N3C[C@@H](O)CO3)ccc2o1 92046901 LZFXKBBGXRAGCL-LLVKDONJSA-N 247.250 1.490 0 50 BDAA O=C(NCCc1cccs1)N1CC(F)C1 336445029 YBURXHFBEUACTB-UHFFFAOYSA-N 228.292 1.654 0 50 BDAA CC(C)CCO[C@@H](C)C(=O)Nc1ncn(C)n1 253423091 JXFFWSFXSJBHKU-VIFPVBQESA-N 240.307 1.205 0 50 BDAA C[C@H]1[C@H](C)CCCN1C1CC(C(=O)O)C1 725377224 KSDNRIRRIHVLPS-MFQSTILNSA-N 211.305 1.970 0 50 BDAA CC(C)[C@H](CN=c1cc[nH]cc1F)N(C)C 584891129 SENRHSGWHJECTA-LBPRGKRZSA-N 225.311 1.641 0 50 BDAA C[C@]12CCC(=O)N1c1ccccc1-c1nnnn12 952964012 OIDLFDGSNHSNCR-LBPRGKRZSA-N 241.254 1.153 0 50 BDAA COC(=O)c1ccnc(Br)n1 85224615 OAKFMNMNMOCFFO-UHFFFAOYSA-N 217.022 1.026 0 50 BDAA in-vitro CC[C@@](C)(CCO)NCc1cnn(C)c1 166048480 YIZMCWDABBGZLW-NSHDSACASA-N 211.309 1.061 0 50 BDAA C[C@@H]1OCCC[C@@H]1C(=O)N1CCc2ccncc21 276918895 YLPLBCAAMHHARM-JQWIXIFHSA-N 246.310 1.786 0 50 BDAA CC[C@H]1OCCC[C@H]1C(=O)Nc1cnn(C)c1 277089931 VQECLJPVJBNWCS-GHMZBOCLSA-N 237.303 1.564 0 50 BDAA CCOCC(=O)NC[C@H]1CCO[C@@H]1C(C)(C)C 188693050 GMCLYVMEJVIZAL-PWSUYJOCSA-N 243.347 1.590 0 50 BDAA C[C@H]1OCCC[C@H]1C(=O)NCC1(CCO)CC1 190556774 FOOXCETVUHTHGG-GHMZBOCLSA-N 241.331 1.080 0 50 BDAA Cc1nnc(Cn2cnc(C3CC3)n2)s1 664037424 OWFGNDNTZZTDHT-UHFFFAOYSA-N 221.289 1.364 0 50 BDAA C=CC(=O)N1CCC[C@H](n2cc(C)cn2)C1 791358406 VEDOCFHCDDWWTG-NSHDSACASA-N 219.288 1.541 0 50 BDAA COc1nc(-c2ccc(F)c(C)c2)nn1C 1506398439 CRKZXGFKKOJNGT-UHFFFAOYSA-N 221.235 1.938 0 50 BDAA CCc1nc(C)c(CN[C@@H](C)c2n[nH]c(C)n2)[nH]1 1506399137 ZEHXXCJMHHYWBJ-QMMMGPOBSA-N 248.334 1.558 0 50 BDAA COC(=O)c1c(N)ccc2c1OC[C@@H]1C[C@@H]21 142761157 HQVWUGJCQQJEQP-POYBYMJQSA-N 219.240 1.551 0 50 BDAA in-vitro O=C(CCCCO)NCc1ccccc1 2833554 WVPDQTXWORTTDE-UHFFFAOYSA-N 207.273 1.465 0 50 BDAA O=C(C1[C@@H]2CCC[C@@H]12)N1CC[C@@H](c2nc[nH]n2)C1 333463400 MBRPDMVGRDNAOX-OPRDCNLKSA-N 246.314 1.167 0 50 BDAA Cc1ccccc1[C@@H]1CN(CC(=O)O)CCO1 237630528 IXJLORFTZYEPQI-LBPRGKRZSA-N 235.283 1.453 0 50 BDAA C[C@H]1CN(C(=O)OC(C)(C)C)[C@@H](C)CN1 21986744 PGZCVLUQTJRRAA-IUCAKERBSA-N 214.309 1.604 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1C[C@H](C(=O)O)C1(C)C 575441125 CWNKDWYRPAZROQ-SSDOTTSWSA-N 229.276 1.717 0 50 BDAA O=C(NCc1n[nH]c2c1CCC2)c1cnsc1 1857685155 DDULPTXGTUTNRJ-UHFFFAOYSA-N 248.311 1.285 0 50 BDAA N[C@@H]1CC[C@](C(=O)O)(c2ccccc2)C1 5092273 SYYBCABUNCJCPM-ZYHUDNBSSA-N 205.257 1.520 0 50 BDAA Cn1nc([C@@H]2CCNC2)c2cccnc21 19686679 UBSDVSNPIBAIJF-MRVPVSSYSA-N 202.261 1.045 0 50 BDAA O=C(NCc1cccc2[nH]ccc12)c1cn[nH]c1 19952731 ZDZKNXQLRYOUHW-UHFFFAOYSA-N 240.266 1.821 0 50 BDAA O=C1[C@H]2[C@H]3C=C[C@@H](O3)[C@@H]2C(=O)N1c1ccccc1 202735748 PUHQMJSQZPUXJP-WYUUTHIRSA-N 241.246 1.129 0 50 BDAA CCC(=O)N1CCOc2ccccc2[C@@H]1C(=O)O 911053402 VNICEWYCZUYNGX-GFCCVEGCSA-N 249.266 1.443 0 50 BDAA Cc1c(N)cccc1N1C(=O)N[C@H](C)C1=O 225411728 BDRCPJOXOHDPPY-SSDOTTSWSA-N 219.244 1.022 0 50 BDAA in-vitro O=C(c1cc[nH]c1)N1CCC(F)(F)C1 335669116 JXHRUARABCKXOD-UHFFFAOYSA-N 200.188 1.496 0 50 BDAA O=C(Cc1ccco1)N[C@H]1C[C@@H](C(=O)O)[C@@H]2C[C@H]12 923194086 JPRZQERXGJVKQX-YTWAJWBKSA-N 249.266 1.048 0 50 BDAA C=CC(=O)N(C[C@@H](O)c1ccccc1)C1CC1 1875366326 APRNDNHHXCRAGP-CYBMUJFWSA-N 231.295 1.897 0 50 BDAA Cc1ccc(CCC(=O)NCCN(C)C)cc1 10111659 OOQKGBNTKBEORN-UHFFFAOYSA-N 234.343 1.605 0 50 BDAA Cc1cnn([C@@H]2CCCN([C@@H]3CCOC3)C2)c1 336552833 BJSMLNBNRZYSJX-CHWSQXEVSA-N 235.331 1.617 0 50 BDAA CC1(C)CN(c2cnc(C#N)cn2)[C@H]2COC[C@H]21 384783026 MSTKJWXUWNWBFJ-MNOVXSKESA-N 244.298 1.209 0 50 BDAA COc1nc(C=O)ccc1Br 118836055 QXOUSWQSXYYKJM-UHFFFAOYSA-N 216.034 1.665 0 50 BDAA Cc1nnc2n1CCCC21CCOCC1 899234447 XEUISXACKMWADE-UHFFFAOYSA-N 207.277 1.429 0 50 BDAA C[C@H](NC(=O)N1CCOCC1)c1ccccc1 30253 LOCMOQCXCXZQGI-NSHDSACASA-N 234.299 1.789 0 50 BDAA CN(C)CC[C@](C)(O)Cc1ccccc1 34811 KXQRGNJVCRDPDN-ZDUSSCGKSA-N 207.317 1.932 0 50 BDAA COc1ccc(OC)c2c1nc([C@@H](C)O)n2C 188320 UJHQGCNLUXKNOM-SSDOTTSWSA-N 236.271 1.644 0 50 BDAA COc1cnn(-c2ccccc2)c(=O)c1N(C)C 245720 KEQAQYZTEGSDHS-UHFFFAOYSA-N 245.282 1.307 0 50 BDAA NC(=O)c1ccc(NC(=O)C2CC2)cc1 2999845 MIEMCLJDGJVSAN-UHFFFAOYSA-N 204.229 1.134 0 50 BDAA O=S(=O)(c1cc(F)ccc1F)N1CCCC1 6726018 CDHHXRHWCSINLM-UHFFFAOYSA-N 247.266 1.749 0 50 BDAA Cc1nc(C)c(C(=O)N2C[C@H](C)N[C@H](C)C2)o1 132723778 VTBBSXADTAJVPJ-OCAPTIKFSA-N 237.303 1.114 0 50 BDAA Nc1n[nH]c2cccc(Br)c12 20357541 IXXXOIXGQFPLIH-UHFFFAOYSA-N 212.050 1.908 0 50 BDAA COC[C@H](C)Oc1cc(C)ccc1CN 69734854 PJEIIEALXLFSSG-JTQLQIEISA-N 209.289 1.867 0 50 BDAA Cc1cc(C(=O)N2C[C@@H](O)CC[C@H]2C)ns1 422026981 GQVKQBYCBCXNBF-APPZFPTMSA-N 240.328 1.437 0 50 BDAA COC(C)(C)CNC(=O)c1ncc(F)cc1F 65386588 WTCOCBVJNVMILL-UHFFFAOYSA-N 244.241 1.515 0 50 BDAA CCOC(=O)c1cc(O)cc(C(=O)OCC)c1 391307 PUZBTHGPBGQFLW-UHFFFAOYSA-N 238.239 1.746 0 50 BDAA biogenic CC(C)(CO)N1Cc2ccccc2C1=O 4050537 FFFJKHRLIQLCQQ-UHFFFAOYSA-N 205.257 1.413 0 50 BDAA C[C@]1(C(=O)N2CCCc3n[nH]cc32)C[C@H]1F 335508726 AKTXQZYTHJGAJL-KOLCDFICSA-N 223.251 1.437 0 50 BDAA COC(=O)c1cc(F)cc2nccnc12 336338875 JZJMAKQJILWAHR-UHFFFAOYSA-N 206.176 1.556 0 50 BDAA C[C@H]1CN(C(=O)[C@@H]2CNCCO2)c2ccccc21 237622860 VIJGAVOZHNBSJC-GWCFXTLKSA-N 246.310 1.125 0 50 BDAA O=C(O)c1ccccc1OC1CCNCC1 49584922 RIHCGFWIHQZMEA-UHFFFAOYSA-N 221.256 1.516 0 50 BDAA Brc1nc(C2OCCO2)cs1 139543546 UROSHBSDTBPGPU-UHFFFAOYSA-N 236.090 1.951 0 50 BDAA O=S1(=O)C=C2c3ccccc3CC[C@H]21 45028130 YGINYKBQXXXZSI-LLVKDONJSA-N 206.266 1.771 0 50 BDAA CCN(CC)CC(=O)N1CCS[C@@H](C)CC1 191935902 LWNQAYFSSCVQPR-NSHDSACASA-N 244.404 1.682 0 50 BDAA CSCCC(=O)N(C)C[C@H]1CCCN1C 421702323 JUXIYMPFJVOVFF-SNVBAGLBSA-N 230.377 1.292 0 50 BDAA CSCC(=O)N[C@H](c1nccn1C)C1CC1 341697726 XBGRSVUMXJSKGP-JTQLQIEISA-N 239.344 1.350 0 50 BDAA CN(C)c1cc(C(=O)O)cc(Br)n1 725347499 ITUGXGGKXVGMKA-UHFFFAOYSA-N 245.076 1.608 0 50 BDAA CC(C)(C)OC(=O)C1(C(=O)O)CCSCC1 583650898 ZLVFGABBUXBZQM-UHFFFAOYSA-N 246.328 1.926 0 50 BDAA COc1cccc2c1OC[C@H]([C@H](C)N)C2 675063682 KKDVFWGVZSVZBA-WCBMZHEXSA-N 207.273 1.594 0 50 BDAA CN1CCCN(Cc2ccccc2F)CC1 19536670 YYGNNOOBTDVTEI-UHFFFAOYSA-N 222.307 1.963 0 50 BDAA C[C@H](CSC(C)(C)C)NCC[S@@](C)=O 167813808 XATDPMOSFHNKPS-OTYXRUKQSA-N 237.434 1.875 0 50 BDAA CC(C)N1C(=O)C(=O)N(C[Si](C)(C)C)C1=O 170623218 VRSFFHIPFKVPEH-UHFFFAOYSA-N 242.351 1.063 0 50 BDAA CC(F)(F)CNC(=O)[C@H]1CC12CCC(N)CC2 1615552472 DLACYWGZNCXCPD-NBBOBHDQSA-N 246.301 1.665 0 50 BDAA Cc1ccsc1[C@H]1N[C@H](C(=O)O)CS1 82613 DLPBHIQCNCYXEB-XPUUQOCRSA-N 229.326 1.845 0 50 BDAA in-vitro COC(=O)c1cc(Cl)cc(C(=O)OC)n1 1673569 NFXKYKHKNUFOKB-UHFFFAOYSA-N 229.619 1.308 0 50 BDAA in-vitro CC(=O)c1ccc(C[C@@H]2SC(=N)NC2=O)cc1 5562895 JIHCAPFXUWZIBG-JTQLQIEISA-N 248.307 1.598 0 50 BDAA C=CC(=O)N[C@@H]1CCC[C@H](C(=O)OCC)C1 1875368068 OFEXZMOXPSYZOJ-VHSXEESVSA-N 225.288 1.411 0 50 BDAA CC(=O)NCCOc1ccc(F)c(Cl)c1 356472839 KYTVUHQQKWSJGW-UHFFFAOYSA-N 231.654 1.994 0 50 BDAA CN(CCC(=O)O)C(=O)[C@H]1C[C@@H]1c1cccnc1 156001711 JOQRZQJSDFDNNR-MNOVXSKESA-N 248.282 1.118 0 50 BDAA COc1ccc(CNC(=O)C2CCNCC2)cc1 13111192 XPTKFFJDMMLAHO-UHFFFAOYSA-N 248.326 1.311 0 50 BDAA CCN1CCC(NC(=O)c2ccco2)CC1 16605965 NQNMLRZGOVELJT-UHFFFAOYSA-N 222.288 1.494 0 50 BDAA CC(C)Cc1noc([C@H]2CCCNC2)n1 19089652 APINFVMTWMDIIJ-VIFPVBQESA-N 209.293 1.735 0 50 BDAA CCCCNC(=O)[C@H](N)c1ccccc1 19510321 ZOSWTIYFXDVZQO-LLVKDONJSA-N 206.289 1.603 0 50 BDAA O=C(O)CCc1nc2ccccc2oc1=O 52951 GIFJHLAHTBXAFT-UHFFFAOYSA-N 219.196 1.205 0 50 BDAA in-vitro C[C@@H](CC(=O)O)c1ccc2c(c1)n(C)c(=O)n2C 227628 QOICKJSZUXNHJA-QMMMGPOBSA-N 248.282 1.455 0 50 BDAA C[C@@H]1C[C@H](N[C@@H]2CCC[C@@]2(C)C(=O)O)[C@@H](C)O1 901732854 NQAGFLMTTVKKQJ-BZNQNGANSA-N 241.331 1.785 0 50 BDAA C=CC(=O)N1CCC[C@H](N2CCCC2=O)CC1 820436647 FVNCYDCQZAQMHG-NSHDSACASA-N 236.315 1.176 0 50 BDAA CCn1ncc(CN[C@@H](C)c2ccccn2)n1 851921362 PDKULSNDVLAWHE-JTQLQIEISA-N 231.303 1.544 0 50 BDAA O=C(O)[C@@]12CCC(F)(F)C[C@@H]1CNC2 1857783892 JGEOPCXFCCHMOO-HTRCEHHLSA-N 205.204 1.096 0 50 BDAA C[C@H](Cc1cccnc1)NC(=O)c1cccn1C 889657860 PAITWJAWGIRZOU-LLVKDONJSA-N 243.310 1.781 0 50 BDAA C=CC(=O)NC[C@@]1(c2ccccc2)CCOC1 1775996721 FSTDNNWXCFFVNS-AWEZNQCLSA-N 231.295 1.647 0 50 BDAA C=CC(=O)NC[C@@H]1CCCC2(CCC2)[C@@H]1O 1776005936 QSVLDSKKLBROTB-CMPLNLGQSA-N 223.316 1.620 0 50 BDAA COC(=O)c1cc(=O)c2cccc(C)c2[nH]1 38537589 LXGWTGWGUFVSGH-UHFFFAOYSA-N 217.224 1.623 0 50 BDAA in-vitro Cc1[nH]nc2ccc(C(=O)N3CC(C)C3)cc12 2325757275 BQTPZIMGVAYPLA-UHFFFAOYSA-N 229.283 1.963 0 50 BDAA CC[C@@H](CCC[C@H]1CCNC(=O)N1)CC(=O)O 199462 HHANQANOVUZMLJ-UWVGGRQHSA-N 242.319 1.729 0 50 BDAA COc1cccc(C[C@@](C)(N)C(=O)O)c1 403042 TYHSKOHNTPEOPS-LLVKDONJSA-N 209.245 1.040 0 50 BDAA O=C(NCCCO)c1nc2ccccc2s1 2140543 QIVHBBZROMERKL-UHFFFAOYSA-N 236.296 1.409 0 50 BDAA CSc1nc2[nH]c(C(C)C)cc(=O)n2n1 100137540 KDTWHCQLOISGAO-UHFFFAOYSA-N 224.289 1.263 0 50 BDAA C/C(=C\c1ccco1)CN1CC[C@H](CN)C1 65369787 OVRKLHUOGLNLQV-YTRUQHMWSA-N 220.316 1.964 0 50 BDAA Cc1nccnc1-c1cccc2c1O[C@H](CN)C2 67726581 KXEVSUYEKWVKPW-NSHDSACASA-N 241.294 1.714 0 50 BDAA Cn1ccs/c1=N\C(=O)[C@H](O)c1ccccc1 118883671 HTJWYTOWLQQCSN-JBEXSADBSA-N 248.307 1.248 0 50 BDAA CCOC(=O)[C@H](C)N1CCCSC1=S 4105214 FRJNQIRGVPTZCR-ZETCQYMHSA-N 233.358 1.662 0 50 BDAA COC(=O)[C@@H]1C=C[C@@H](NC(=O)OC(C)(C)C)C1 33994596 HKLDTKMTZPXEAZ-RKDXNWHRSA-N 241.287 1.629 0 50 BDAA CC(C)(C)OC(=O)NCc1nc(C(=O)O)c[nH]1 32099173 BTQYGWFZYNSARA-UHFFFAOYSA-N 241.247 1.133 0 50 BDAA c1snnc1CN(C[C@@H]1CCCN1)C1CC1 328652633 WNVCNRZZSAICBX-VIFPVBQESA-N 238.360 1.255 0 50 BDAA Brc1cncc(N2CCOCC2)c1 38537787 COIOXTGXIQKWBH-UHFFFAOYSA-N 243.104 1.681 0 50 BDAA in-vitro Cn1cnc(C(=O)N[C@@H]2CCCC[C@H]2F)c1 335192423 BARKWVDFQXBTBK-RKDXNWHRSA-N 225.267 1.431 0 50 BDAA Cc1nccc(COC(=O)[C@@H]2[C@@H]3CCCO[C@H]32)n1 368450234 PWCSSBFVYLJGDN-QJPTWQEYSA-N 248.282 1.253 0 50 BDAA CCc1occc1C(=O)N1CC[C@](O)(C2CC2)C1 336154215 PUCSJAZLXGLVFP-CQSZACIVSA-N 249.310 1.829 0 50 BDAA Nc1nccc(C(F)(F)F)c1CC(=O)O 238697915 NGBYQIZOKHBQOQ-UHFFFAOYSA-N 220.150 1.310 0 50 BDAA Nc1n[nH]c2ccc(C(F)(F)F)nc12 146937684 QJMWDLXDTQVXFL-UHFFFAOYSA-N 202.139 1.559 0 50 BDAA CC(C)=CC(=O)N1C[C@@H](C(=O)O)[C@H](C(C)C)C1 91849154 IXVXNGGYTLJODV-WDEREUQCSA-N 239.315 1.768 0 50 BDAA CCCn1nc(-c2ccco2)nc1CCC(N)=O 95392316 GOIUUCUJVHTMKW-UHFFFAOYSA-N 248.286 1.366 0 50 BDAA C1CSC[C@H](N2CCC3(CCNCC3)C2)C1 257709136 NGEQLOGMMBGBAV-GFCCVEGCSA-N 240.416 1.958 0 50 BDAA Cc1cnc([C@@H](C)NC(=O)c2cncc(F)c2)[nH]1 534660157 HKXONYCTRWMLMZ-MRVPVSSYSA-N 248.261 1.743 0 50 BDAA CC[C@H](NCc1nc(N)n[nH]1)C1CCCC1 534587278 JFHOAYCCNCJWBV-VIFPVBQESA-N 223.324 1.445 0 50 BDAA CCN(C)c1ccnc(-c2c(C)n[nH]c2C)n1 534657448 RAYNDSRRJSVTQE-UHFFFAOYSA-N 231.303 1.940 0 50 BDAA CC[C@@H](NC(=O)C1(C)COC1)c1nccs1 534593314 OKISHPDRINEAJG-MRVPVSSYSA-N 240.328 1.747 0 50 BDAA COc1ccc(CN2C(=O)[C@@H](C)[C@@H](C)C2=O)cn1 131926456 COYINIVAUPBOBV-DTORHVGOSA-N 248.282 1.231 0 50 BDAA C[C@@H]1[C@H](Cc2ccccc2)CCN1C(=O)CCN 269055625 GRBKPGYJAASFSK-OCCSQVGLSA-N 246.354 1.815 0 50 BDAA COc1cc(O)c(Br)cn1 95616378 XWVMFMZVTCXEMA-UHFFFAOYSA-N 204.023 1.558 0 50 BDAA in-vitro CCOC(=O)COc1nc2ccccc2nc1C 216874538 STKCNIQMZPZGDR-UHFFFAOYSA-N 246.266 1.880 0 50 BDAA CCCCCNC(=O)c1c(F)cc(N)nc1F 408522139 DRACRIIBPPZHJR-UHFFFAOYSA-N 243.257 1.862 0 50 BDAA C[C@](O)(c1nc(-c2ccnc(O)c2)no1)C1CC1 585120285 DMRANFHJEUOINS-GFCCVEGCSA-N 247.254 1.455 0 50 BDAA CC(=O)N1C[C@@H](N2CCCC2)C[C@@H]1C(C)C 1647871580 GOPCJRNTMIHAQG-QWHCGFSZSA-N 224.348 1.728 0 50 BDAA CCOC(=O)[C@@H]1CC[C@H]2CCCCN2C1 39240993 ICWZXKPBSHGFEO-GHMZBOCLSA-N 211.305 1.814 0 50 BDAA in-vitro CNC(=O)C[C@@H]1CCN(c2nncc(C)c2C)C1 1857679663 PNJPPPOXXVDGFA-NSHDSACASA-N 248.330 1.056 0 50 BDAA CCCC(=O)N[C@H]1COC[C@H]1Cc1ccncc1 1529141503 JRIJLVOXAJZVHB-OLZOCXBDSA-N 248.326 1.555 0 50 BDAA O=C(O)c1csc(-c2cccnc2)n1 158787 FOQFGMAZUTUELM-UHFFFAOYSA-N 206.226 1.903 0 50 BDAA in-vitro C=CC(=O)N[C@@H]1CCN(c2ccccc2)C1 848979209 PGJQDJCCVFTOHK-LLVKDONJSA-N 216.284 1.568 0 50 BDAA CCOC(=O)c1cnc2scc(C)n2c1=O 1604585 QUNCBQDYUXGLDK-UHFFFAOYSA-N 238.268 1.241 0 50 BDAA in-vitro CC(C)n1cc(CN(C)[C@@H]2CCN=C2O)nn1 329648088 BMYWILSBZHVCLL-SNVBAGLBSA-N 237.307 1.020 0 50 BDAA CNC(=O)c1cc(-c2csc(C)n2)cn1C 23642298 JJEMJRNJGLVGOV-UHFFFAOYSA-N 235.312 1.817 0 50 BDAA CCOCC(=O)N1CCC[C@@]2(CCC[C@H]2O)C1 1704338778 ZGVJHLVRXGJAEJ-YPMHNXCESA-N 241.331 1.177 0 50 BDAA CC(C)C[C@H]1COCCN1CCCC(=O)O 116402518 LXFNQUVPLYLUPX-NSHDSACASA-N 229.320 1.598 0 50 BDAA OC[C@@H]1CCCN(Cc2ccc3c(c2)OCO3)C1 5770854 UEKCCTGUWXNLDT-GFCCVEGCSA-N 249.310 1.620 0 50 BDAA O=C(NCC[S@@](=O)O)OCc1ccccc1 204661831 VGFCLNBSLAQMLH-UHFFFAOYSA-N 243.284 1.135 0 50 BDAA O=C(Cc1cc[nH]n1)NC[C@H]1CC[C@@H]2CCC[C@@H]21 1857674979 GJCBIUXGURXFMH-LOWVWBTDSA-N 247.342 1.895 0 50 BDAA Nc1ccc(C(=O)N2CCC(=O)CC2)cc1 2527226 KMWGZUGGXNLJEK-UHFFFAOYSA-N 218.256 1.074 0 50 BDAA in-vitro Cc1ccc(-n2nnc(CC(=O)O)c2C)cc1 11888023 CMXKUAOBCUZCOQ-UHFFFAOYSA-N 231.255 1.511 0 50 BDAA in-vitro O=C1NC(=O)[C@]2(C[C@H]3C[C@H]2[C@@H]2CCC[C@@H]32)N1 238855453 RUZCPSMFTJYSPC-PUMKULAUSA-N 220.272 1.021 0 50 BDAA in-vitro CCCn1c(NCCO)nc2ccccc21 15909543 UKANTQXTRJQTAF-UHFFFAOYSA-N 219.288 1.851 0 50 BDAA in-vitro c1ccc(CN2C[C@H]3NCC[C@@H]3C2)cc1 34453819 HSZHVFDKBROTBA-CHWSQXEVSA-N 202.301 1.480 0 50 BDAA in-vitro COc1cccc(NC(=O)NC2CC2)c1 6699781 RHFXQJCBXKOGQU-UHFFFAOYSA-N 206.245 1.979 0 50 BDAA COc1cc(CN2CCOCC2)ccc1O 19633326 LQPYUEFSYJQQPL-UHFFFAOYSA-N 223.272 1.233 0 50 BDAA CCC(=O)N1C[C@@H](c2n[nH]c(C)n2)[C@H](C2CC2)C1 952848872 AGEXUWZGIRXXMN-WDEREUQCSA-N 248.330 1.475 0 50 BDAA Cc1ccccc1-c1nc(N(C)C)n[nH]1 1775987520 OGNOSKFHMUGXPW-UHFFFAOYSA-N 202.261 1.846 0 50 BDAA Cc1cscc1C(=O)N[C@H]1C[C@@H](C(=O)O)C1 263329494 POORRJUGSGPPBM-OCAPTIKFSA-N 239.296 1.650 0 50 BDAA COc1cccc(C(=O)N2CC[C@H](CO)[C@@H]2C)c1 336049921 CTISSPIIILUGFR-CMPLNLGQSA-N 249.310 1.538 0 50 BDAA Cc1cc(C)nc(NCc2nn(C)cc2C)n1 723523446 ITFXSHZCFATDDU-UHFFFAOYSA-N 231.303 1.747 0 50 BDAA CC(=O)Nc1cc(C)c(C(=O)O)c(C)c1 1758502 KKYBGKFZICNEDR-UHFFFAOYSA-N 207.229 1.960 0 50 BDAA CC(C)Sc1nc2c(N)ncnc2[nH]1 186096 BIJOQOVJTJOJCF-UHFFFAOYSA-N 209.278 1.436 0 50 BDAA Cc1cc(C(=O)NCc2cccnc2)no1 425722 WZTOGKQEXYNLPH-UHFFFAOYSA-N 217.228 1.308 0 50 BDAA COC(=O)c1noc(-c2ccc(F)cc2)n1 529014 IZLXJXFMTJDBBX-UHFFFAOYSA-N 222.175 1.662 0 50 BDAA CCOc1ccccc1OC[C@H]1CNCCO1 1999403 YWPHCCPCQOJSGZ-LLVKDONJSA-N 237.299 1.453 0 50 BDAA world O=C(O)Cc1cc2ccccc2nc1C(=O)O 2581409 IFXJDEHFADWURH-UHFFFAOYSA-N 231.207 1.560 0 50 BDAA in-vitro O=C(Nc1ccc(F)cc1)C(=O)NC1CC1 2816185 IQAAJNJMGJVYPW-UHFFFAOYSA-N 222.219 1.043 0 50 BDAA CCN(CC)S(=O)(=O)c1cccc(N)c1 3885335 CTBWWPIIRKWDDL-UHFFFAOYSA-N 228.317 1.299 0 50 BDAA NC(=O)c1ccc(OCC(F)(F)F)c(N)c1 4708876 VABQPFGHDPQYNW-UHFFFAOYSA-N 234.177 1.309 0 50 BDAA COCCCNC[C@@](C)(O)c1ccccc1 52097617 FCLSIIPQNBNWMH-CYBMUJFWSA-N 223.316 1.520 0 50 BDAA O=C(CN1CCCCC1)N[C@H]1C[C@H]2CC[C@H]1C2 101760783 BBTYFCPQRWVXFQ-AVGNSLFASA-N 236.359 1.777 0 50 BDAA CCc1cnc(C)nc1N1[C@H]2CC[C@@H]1C[C@H](O)C2 102744673 LGPQLEVWLFJTNN-ITGUQSILSA-N 247.342 1.840 0 50 BDAA C[C@@H](CNC(=O)c1ncc[nH]1)Oc1cccnc1 67948135 ZRHZMBKJVZMPCO-VIFPVBQESA-N 246.270 1.002 0 50 BDAA CCOC(=O)c1cc(N)ncc1C(F)(F)F 309155997 FBNYSZWWFVSJKJ-UHFFFAOYSA-N 234.177 1.859 0 50 BDAA Fc1ccc2c(CN3CCNCC3)c[nH]c2c1 71487542 MNBJAVXSBNUUSK-UHFFFAOYSA-N 233.290 1.712 0 50 BDAA O=C([C@@H]1CC12CC2)N1CC[C@@H](N2CCCCC2)C1 335061389 PFBANGSFFLXKQH-OLZOCXBDSA-N 248.370 1.873 0 50 BDAA O=C1CCC[C@H](C(=O)N2CC3(CCCC3)C2)N1 336111400 VBDSSBOYGKDURP-SNVBAGLBSA-N 236.315 1.058 0 50 BDAA CCn1nnc(C)c1CN1CCCc2n[nH]cc21 333580895 RHYVNDNWXUEVQD-UHFFFAOYSA-N 246.318 1.282 0 50 BDAA COc1cc(F)ccc1-c1ccc(=O)[nH]n1 40162886 MJQVCIXWGNRDLX-UHFFFAOYSA-N 220.203 1.585 0 50 BDAA COc1cc(CN)ccc1Br 82969746 RILRYVOMGCXQPY-UHFFFAOYSA-N 216.078 1.916 0 50 BDAA CCOC(=O)c1ncn(-c2ccc(F)cc2)n1 223106545 SZAZXQCELZVSPX-UHFFFAOYSA-N 235.218 1.583 0 50 BDAA O=Cc1ccc(O)cc1I 82046625 FSNWAMYECSEIEX-UHFFFAOYSA-N 248.019 1.809 0 50 BDAA O=C(NC[C@H]1CCCS1)[C@@H]1CC1(F)F 335181846 RRZYOVZQIOKNQC-RQJHMYQMSA-N 221.272 1.653 0 50 BDAA CN(C)c1ccc(C[C@H]2CCCNC2)nn1 252495794 PAJIQEFTVGFOHB-SNVBAGLBSA-N 220.320 1.085 0 50 BDAA CC(C)NC(=O)NC[C@@](C)(N)C(C)(C)C 725254831 GAZXRNOUJQTTGI-LLVKDONJSA-N 215.341 1.458 0 50 BDAA N[C@H](c1ccsc1)C1(O)C[C@@H]2CC[C@H](C1)N2 958527740 GBFYBHWBLFTBRC-FBTJUVTCSA-N 238.356 1.393 0 50 BDAA CCc1nc(C)cc(NCC(C)(C)C(=O)O)n1 304286982 GHSAOWYOWJQRJG-UHFFFAOYSA-N 237.303 1.870 0 50 BDAA COc1ccnc(N(C)[C@H](CO)CC(C)C)n1 274777899 VUOMEYRGIQAAHA-JTQLQIEISA-N 239.319 1.328 0 50 BDAA CC(C)(C)[C@H](CO)NCc1nccn1C(F)F 278889534 ULXJGTWEXDTWMC-QMMMGPOBSA-N 247.289 1.775 0 50 BDAA Cn1c(=O)n(CC[C@H]2CCNC2)c2ccccc21 574683943 MZSSOPYLTYUXLU-LLVKDONJSA-N 245.326 1.340 0 50 BDAA CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H](N)C1 39093827 OBSACSBMTRJNPH-RKDXNWHRSA-N 214.309 1.781 0 50 BDAA in-vitro CCCCn1nc(C)cc1NC(=O)COCC 1529110045 JPPOGIUUWRDMNV-UHFFFAOYSA-N 239.319 1.967 0 50 BDAA CCC[C@@H]1CN(C(=O)c2cnns2)CCO1 120187391 VYSLLRDHMDJZQQ-MRVPVSSYSA-N 241.316 1.179 0 50 BDAA CC(=O)c1ccc(C[C@H]2SC(=N)NC2=O)cc1 5562892 JIHCAPFXUWZIBG-SNVBAGLBSA-N 248.307 1.598 0 50 BDAA CSc1ncc(Br)c(O)n1 6995909 BKWWYXOEVKZFDA-UHFFFAOYSA-N 221.079 1.667 0 50 BDAA in-vitro Cc1cc(C)[n+]2nc3nc(C)cc(C)n3c2c1 12478106 IDCPDCMDXWOSBO-UHFFFAOYSA-N 227.291 1.702 0 50 BDAA COc1ccc2[nH]c(C(=O)O)c(C=O)c2c1 4343188 NZXXOJMGRWQUOZ-UHFFFAOYSA-N 219.196 1.687 0 50 BDAA biogenic,in-vitro O=C1CN(c2cccc(C(F)(F)F)c2)C(=O)N1 462336 BZGYJDJCDJCSFJ-UHFFFAOYSA-N 244.172 1.762 0 50 BDAA C=CC(=O)N1CCC[C@@H]1c1cn(C)nc1C 848979227 KQSVMMQRSCNFTA-LLVKDONJSA-N 219.288 1.578 0 50 BDAA O=C(Nc1ccc(F)nc1)N1CC(F)(F)C1 1263640655 ROFOPHJCBNISKX-UHFFFAOYSA-N 231.177 1.704 0 50 BDAA C=CC(=O)Nc1sccc1C(=O)NC 1875368240 BAMBCOJNZLLPBX-UHFFFAOYSA-N 210.258 1.232 0 50 BDAA CC(C)N1CCC(NC(=O)c2ccncc2)CC1 12382561 ANFVLILGKFVISU-UHFFFAOYSA-N 247.342 1.684 0 50 BDAA CCn1ncc(CN[C@H](C)c2cnccc2C)n1 851920693 DIVKCEUGXMLTBZ-LLVKDONJSA-N 245.330 1.852 0 50 BDAA CCn1ccnc1[C@@H](O)c1ccccc1 237711 BNUDWMKLJGIKBB-NSHDSACASA-N 202.257 1.985 0 50 BDAA COC[C@@H](C)NCc1cc(OC)ccc1OC 263187 RJPWMVXLQUITBW-SNVBAGLBSA-N 239.315 1.828 0 50 BDAA CNC(=S)N1CCN(c2ccccc2)CC1 300323 CVINAXLGYOOLNZ-UHFFFAOYSA-N 235.356 1.313 0 50 BDAA CCOc1ccc(C(=O)N2CCOCC2)cc1 333444 GXLUANUPQKRDIV-UHFFFAOYSA-N 235.283 1.558 0 50 BDAA O=C(O)CC[C@H](NCc1ccccc1)C(=O)O 395926 IHSNQUNHINYDDN-JTQLQIEISA-N 237.255 1.094 0 50 BDAA biogenic O=C1c2ccccc2[C@H](O)N1n1cccc1 395935 LPJSKADTKMZIIZ-NSHDSACASA-N 214.224 1.271 0 50 BDAA Cc1cnc(C)c(N2CCC(O)CC2)n1 759505 RCQGCQPLFPYNAC-UHFFFAOYSA-N 207.277 1.055 0 50 BDAA Cc1c(Cl)cccc1NC(=O)C(N)=O 3112498 NIRGNONRVYWRSY-UHFFFAOYSA-N 212.636 1.072 0 50 BDAA FC1(F)CCC[C@H](N[C@H]2CCOC2)C1 306212066 JZBINXAXUOQSPQ-IUCAKERBSA-N 205.248 1.943 0 50 BDAA N[C@@H](CC(=O)O)Cc1ccccc1Cl 2385780 URIOIHMVAXZFMB-MRVPVSSYSA-N 213.664 1.685 0 50 BDAA COc1cc(-c2ncc3c(ncn3C)n2)ccn1 2356165844 QOASLNGCPSWGRO-UHFFFAOYSA-N 241.254 1.434 0 50 BDAA Cc1cc(SCCF)n2ncnc2n1 2885694 QXEFOGJZDRVUOQ-UHFFFAOYSA-N 212.253 1.494 0 50 BDAA CCOC(=O)C1=C(N)S[C@@H]2CCC[C@H]12 22298985 JKYNTRZZBVMJCV-NKWVEPMBSA-N 213.302 1.635 0 50 BDAA COc1ccc(-n2c(C3CC3)n[nH]c2=O)c(C)c1 65434100 TYXBKJLDYAEWEW-UHFFFAOYSA-N 245.282 1.755 0 50 BDAA Cc1ccccc1Cn1cnc(C(=O)O)c1 71519598 LKEOYYGBYZKAAI-UHFFFAOYSA-N 216.240 1.938 0 50 BDAA CN1C(=O)[C@]2(CCCNC2)c2ccccc21 67425216 WFVNSFIYTRKAIS-ZDUSSCGKSA-N 216.284 1.284 0 50 BDAA COc1c[nH]cc(C(=O)Nc2ccccc2)c1=O 35270343 GVLLTKCAVWKWAA-UHFFFAOYSA-N 244.250 1.636 0 50 BDAA Cc1nc(O)ccc1C(=O)N1CCOCC12CC2 328677231 ALHWGTJQBQNNNR-UHFFFAOYSA-N 248.282 1.101 0 50 BDAA C[C@H]1CN(CCCCCF)C[C@@H](CO)O1 252480675 CCHATHHODYUEIF-QWRGUYRKSA-N 219.300 1.208 0 50 BDAA Cc1cc(NC(=O)NCC(F)F)ccn1 119921564 GPAOTORFMLUTEQ-UHFFFAOYSA-N 215.203 1.777 0 50 BDAA CC(C)=CCC[C@@]1(C)OC(=O)N[C@]1(C)O 129132 UWLBQWQXNGKNBD-GHMZBOCLSA-N 213.277 1.940 0 50 BDAA CN1CCCN(CCCCCF)CC1=O 367452293 TWLKCIANHXJKKK-UHFFFAOYSA-N 216.300 1.290 0 50 BDAA C[C@@H](OC(=O)c1ccc(C#N)[nH]1)C(F)(F)F 154476522 MPZXDCPRFVBXIT-RXMQYKEDSA-N 232.161 1.994 0 50 BDAA COC(=O)[C@@H](C)SC1=NCCS1 6399180 CQDPLSSLEUMMJA-RXMQYKEDSA-N 205.304 1.384 0 50 BDAA Cc1nc2ccccc2nc1N(C)[C@H](C)CN 123763844 LSMQNKMNTBAFLV-SECBINFHSA-N 230.315 1.722 0 50 BDAA Cc1ccnc(OCC(=O)N2CCC[C@H](C)C2)n1 72437529 ZQPRHEBEAXKOHR-JTQLQIEISA-N 249.314 1.422 0 50 BDAA COC(=O)[C@]12C[C@]3(OC)c4ccccc4[C@@H]1[C@H]32 216467380 AXFJGZKESACHAT-WVWOOGAGSA-N 230.263 1.818 0 50 BDAA O=C(Nc1cn2cc(F)ccc2n1)C(F)(F)F 59050202 LBHLVJXXDQTVCB-UHFFFAOYSA-N 247.151 1.974 0 50 BDAA in-vitro CC(C)Cn1cncc1CNC(=O)c1cnc[nH]1 220487667 LKRITLNEGCDYSN-UHFFFAOYSA-N 247.302 1.192 0 50 BDAA CCOc1ncccc1CNCc1c[nH]nc1C 237009750 BKTLGZRALCWXGT-UHFFFAOYSA-N 246.314 1.802 0 50 BDAA Cc1nsc(N[C@@H](C)C(=O)NC(C)C)n1 162566717 FGPFYLWIANOZIK-LURJTMIESA-N 228.321 1.172 0 50 BDAA Cc1ccc(C(=O)NCC(=O)C2CC2)o1 179600872 YZFZTGLPZLKBSS-UHFFFAOYSA-N 207.229 1.297 0 50 BDAA Cc1cc(Cn2nnnc2C(C)(C)C)on1 298987854 KGCMVPNIVAISOO-UHFFFAOYSA-N 221.264 1.315 0 50 BDAA OC[C@H]1CCCN(C[C@H]2C[C@H]3C=C[C@H]2C3)C1 252687507 LMLBBEPKBYRPJB-XDQVBPFNSA-N 221.344 1.903 0 50 BDAA CC1=C[C@]2(C)[C@H](OC1=O)[C@H]1OC(=O)C(C)=C[C@]12C 252428175 SGWBVFIDGOMQAI-DMTCVQMQSA-N 248.278 1.756 0 50 BDAA CCn1c[n+](Cc2ccc(C)cc2)cn1 252494434 NVMZQNHNIDKNNG-UHFFFAOYSA-N 202.281 1.547 0 50 BDAA Cc1cnc(CN2CCCC[C@@H]2C(=O)O)[nH]1 534647976 YNNLYOCYNHYUPH-SECBINFHSA-N 223.276 1.157 0 50 BDAA C[C@H]1CCC(=O)C[C@@H]1n1ccc(=O)cc1 725361463 NHUWTIJPGYOEGK-CABZTGNLSA-N 205.257 1.779 0 50 BDAA CCOCCC(=O)NCC(C)(C)N1CCCC1 584893960 OTVKPHZEQMHXRH-UHFFFAOYSA-N 242.363 1.404 0 50 BDAA C[C@@]1(N)CCN(C(=O)OCc2ccccc2)C1 49587184 YUBXVEPWFANRDT-CYBMUJFWSA-N 234.299 1.746 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1C[C@@H]2CC(CO)C[C@H]2C1 95644223 XRNJMGKDWQLIJX-QWRGUYRKSA-N 241.331 1.872 0 50 BDAA in-vitro CC1=NN(c2ccccc2)C(=O)[C@@H]1CCO 100014799 AVOONTISHAAFGN-LLVKDONJSA-N 218.256 1.408 0 50 BDAA in-vitro C[C@H]1CN(C(=O)C[C@@H](C)c2ccncc2)CCN1 408519303 QOEVNNZJMZTDGN-NEPJUHHUSA-N 247.342 1.396 0 50 BDAA CCCNCCNC(=O)[C@@H]1C[C@@H]1C1CC1 170053060 RSZFGIRZCKWPBF-GHMZBOCLSA-N 210.321 1.148 0 50 BDAA CC1(CNC(=O)NCC2(C)COC2)CCC1 170654532 UZYLDSUNMQUXNE-UHFFFAOYSA-N 226.320 1.512 0 50 BDAA CCn1nccc1CNCc1cccnc1C 663347977 CJMXZHOJGIKAJR-UHFFFAOYSA-N 230.315 1.896 0 50 BDAA CCN(CCCn1ccnc1)CCn1cccn1 1506419479 CRXKDABVHUHRRN-UHFFFAOYSA-N 247.346 1.492 0 50 BDAA CCOC(=O)[C@]1(C)CCN1C(=O)OC(C)(C)C 205120520 SGPDJLPHUZYXCT-LBPRGKRZSA-N 243.303 1.949 0 50 BDAA in-vitro CCOCc1nnc2n1CCCCCC2 630950276 AKIIBLSKTJZAIP-UHFFFAOYSA-N 209.293 1.931 0 50 BDAA Cc1cc(C)cc(C(=O)Nc2nc[nH]n2)c1 5957682 MLWRNFWPIIVZFG-UHFFFAOYSA-N 216.244 1.674 0 50 BDAA NC(=O)[C@@H](c1ccccc1Cl)N1CCCC1 35287423 IBDCMDIMPLMCLX-LLVKDONJSA-N 238.718 1.962 0 50 BDAA in-vitro CON(C)C(=O)c1c(F)cc(F)cc1F 12336655 HLURWTIDWPYHAK-UHFFFAOYSA-N 219.162 1.737 0 50 BDAA COc1cccc(C(CC(=O)O)CC(=O)O)c1 12336861 GTUJHNHKCXMUCY-UHFFFAOYSA-N 238.239 1.728 0 50 BDAA CCOC(=O)/C=C\[C@@H]1COC(C)(C)O1 4521612 GZVXALXOWVXZLH-RPSMYOMKSA-N 200.234 1.257 0 50 BDAA C1CC(c2nc([C@@H]3CN4CCC[C@@H]4CO3)no2)C1 225599803 HYNXAULQTVKROM-MNOVXSKESA-N 249.314 1.873 0 50 BDAA Ic1ccc2nccn2c1 3884294 ZYXOOFUOEJPQKM-UHFFFAOYSA-N 244.035 1.939 0 50 BDAA in-vitro CCOC(=O)c1cc(-c2cccnc2)[nH]n1 32137204 PHRDPBKZRMDSTI-UHFFFAOYSA-N 217.228 1.648 0 50 BDAA in-vitro CO[C@H](C)C1=NN(c2nc(C)cc(C)n2)C(=O)C1 899346728 URHYZYZSTPVBIJ-SECBINFHSA-N 248.286 1.221 0 50 BDAA Cc1ccc(NC(=O)[C@H]2NCCO[C@@H]2C)c(C)n1 328333216 JRIKQPDHMUUJKJ-PWSUYJOCSA-N 249.314 1.014 0 50 BDAA O=C(c1ccncc1F)N1CCCCCO1 335700688 ALOXFFIAERHEBJ-UHFFFAOYSA-N 224.235 1.778 0 50 BDAA CC(=O)Nc1sc(C)c(C)c1C(N)=O 134156 BQCQFJPPMAWWDE-UHFFFAOYSA-N 212.274 1.422 0 50 BDAA COC(=O)C(C(=O)OC)c1ccc(OC)cc1 6667379 CDAMMXDRXHIAGJ-UHFFFAOYSA-N 238.239 1.125 0 50 BDAA CNC(=O)[C@@H](C)Oc1ccccc1OC 8290448 HIPDPHJLHRXORS-MRVPVSSYSA-N 209.245 1.209 0 50 BDAA CCCSc1nc(C)c(CC(=O)O)c(O)n1 8579884 JALTWXNNXYRDFQ-UHFFFAOYSA-N 242.300 1.620 0 50 BDAA CC(=O)OCC(=O)c1ccc(F)cc1F 21982754 OOCYQJABZIZEAJ-UHFFFAOYSA-N 214.167 1.711 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1[C@H]2COC[C@H]1CC(=O)C2 100054311 CQLVVTNYEYTHMM-RKDXNWHRSA-N 241.287 1.354 0 50 BDAA CC(C)CCNc1ncnc2c1CCNC2 67740373 KSYFFUDPIKNWJQ-UHFFFAOYSA-N 220.320 1.580 0 50 BDAA COc1cc2c(c(OC)c1OC)[C@@H](C)NCC2 4566085 VMFUYWSNWQYUTG-MRVPVSSYSA-N 237.299 1.919 0 50 BDAA biogenic,in-vitro Cn1c([C@H](O)C(C)(C)CO)nc2cc(N)ccc21 217043462 RKNODROCANLZCH-NSHDSACASA-N 249.314 1.207 0 50 BDAA C[C@@H](NC(=O)c1cn(C)cn1)C(C)(F)F 334682638 GWVUGXSRNUMIRF-ZCFIWIBFSA-N 217.219 1.194 0 50 BDAA NC(=O)N1CC[C@@H](Oc2ccc(Cl)cc2)C1 71773759 GGOZOQCJBBWANP-SNVBAGLBSA-N 240.690 1.872 0 50 BDAA C[C@@H]1CN(C(=O)c2cc(F)c[nH]2)CCS1 336379446 XRXZXMXONNCYOX-SSDOTTSWSA-N 228.292 1.731 0 50 BDAA COCCC(=O)NCc1ccc2nc(C)[nH]c2c1 216090969 IQKXAZBHMBMGSF-UHFFFAOYSA-N 247.298 1.524 0 50 BDAA CC(=O)N1CCC[C@@H](CNc2ccnc(C)n2)C1 280613487 YLMDOGWUYRKRBV-LBPRGKRZSA-N 248.330 1.455 0 50 BDAA Cc1cc(C2CCC2)nc(N2CC[C@@H](N)C2)n1 71745981 IERLVDRURRWREV-LLVKDONJSA-N 232.331 1.590 0 50 BDAA O=S1(=O)C[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C=C[C@@H]43)[C@H]2C1 247355900 XVHVDAARNKCOKB-KTWSDMTRSA-N 222.309 1.265 0 50 BDAA CC[C@H]1CNCc2cc(OC)ccc2O1 299778911 IPSPIGDCJGDPRF-JTQLQIEISA-N 207.273 1.956 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@H](CCC(N)=O)C1 494160150 RGJYNGNAYWSWEE-VIFPVBQESA-N 242.319 1.509 0 50 BDAA Cc1ccc2n[nH]cc2c1[C@H]1CNC[C@H](CN)C1 757216150 YBEQNHUUCFGELZ-WDEREUQCSA-N 244.342 1.523 0 50 BDAA COc1ccc(CNCCCN(C)C)cc1 54979086 UKAUMPOVXIWSMV-UHFFFAOYSA-N 222.332 1.737 0 50 BDAA in-vitro O=C(O)[C@@H]1CCCCN1CC(F)(F)F 36965078 KODWKBQNKPGAIL-LURJTMIESA-N 211.183 1.488 0 50 BDAA O=C(O)[C@@H]1NCCc2cc(Cl)ccc21 86014505 CRFVGSIDJSTEOE-SECBINFHSA-N 211.648 1.611 0 50 BDAA in-vitro COC(=O)[C@H]1C[C@H]1c1ccc(C(=O)O)cc1 91302222 CNRLZWCRQCKPSD-UWVGGRQHSA-N 220.224 1.661 0 50 BDAA in-vitro CC(C)(C)OC(=O)NCC1(N)CCC1 95742761 WFPKQHOVCRLVAG-UHFFFAOYSA-N 200.282 1.393 0 50 BDAA in-vitro Cn1nccc1NS(=O)(=O)c1ccccc1 116724 ZCUMVNZLSAFCJS-UHFFFAOYSA-N 237.284 1.221 0 50 BDAA Cn1nccc1CCNC(=O)C1CC=CC1 185844795 DAQCQZILXYKWRU-UHFFFAOYSA-N 219.288 1.045 0 50 BDAA CC[C@@H]1CCN(c2cnc(C(=O)O)cn2)C1 166746482 WXUAUJSVQCQVJA-MRVPVSSYSA-N 221.260 1.411 0 50 BDAA C=CC(=O)N[C@@H](C1CCC1)[C@H]1CCOC1 711854100 DTXAQAPSRVKSDK-JQWIXIFHSA-N 209.289 1.494 0 50 BDAA COc1nc(C)cc(NCc2cccc(N)n2)n1 1651450454 CVJFVRNFGCSNGN-UHFFFAOYSA-N 245.286 1.383 0 50 BDAA O=C1NCCC[C@@H]1c1nc(-c2ccsc2)no1 1615551853 QABUEXVVHSLDCC-QMMMGPOBSA-N 249.295 1.792 0 50 BDAA C[C@@H](c1ccncn1)N(C)Cc1cnn(C)c1 1506401513 SIHXPRBMCOZKCM-JTQLQIEISA-N 231.303 1.403 0 50 BDAA Cc1nn(CCCN)c(C)c1Br 2558403 NJGOTAWBGADHOH-UHFFFAOYSA-N 232.125 1.611 0 50 BDAA in-vitro Cc1cnc(Cn2cnc(C)c(C)c2=O)o1 225624783 TZKZISMABISJES-UHFFFAOYSA-N 219.244 1.205 0 50 BDAA CCN(C[C@@H]1CCCO1)C(=O)c1cncnc1 330849510 DMCLFFWVQKYRLO-NSHDSACASA-N 235.287 1.118 0 50 BDAA CSc1nc(C(=O)O)c2ccccn12 8717018 YDPHJPDQTIHHKC-UHFFFAOYSA-N 208.242 1.754 0 50 BDAA in-vitro Cc1cc(C)c2c(c1)[C@@H](CC(=O)O)C(=O)N2 12954360 CNUJKDOYWVLLOR-SECBINFHSA-N 219.240 1.814 0 50 BDAA in-vitro COC(=O)c1ccc(NC=O)c(OC)c1 16698213 GBCVHNFCUTULQV-UHFFFAOYSA-N 209.201 1.050 0 50 BDAA in-vitro Cc1ccccc1[C@H]1CCN(CCN)C1 23093520 NJVXTICIQNKNSS-LBPRGKRZSA-N 204.317 1.743 0 50 BDAA in-vitro NC[C@@H]1CCN(c2nc3ncccc3o2)C1 34926194 MEAMSTOPEAYMQF-QMMMGPOBSA-N 218.260 1.008 0 50 BDAA in-vitro COc1cc(-c2cnc3nonc3n2)ccc1O 1848444155 QZVZGRYJFMBFCF-UHFFFAOYSA-N 244.210 1.394 0 50 BDAA CCN1C(=S)SC(C)(C)[C@H]1NO 333368 JODPEJYBNFJCKZ-YFKPBYRVSA-N 206.336 1.424 0 50 BDAA C[C@H]1CN(C=O)c2ccccc2NC1=O 268892 FKIQEBMKCDEDBS-QMMMGPOBSA-N 204.229 1.238 0 50 BDAA in-vitro CCOc1ccccc1CN1CCNCC1 19367404 BQEOHXXGJIUXQE-UHFFFAOYSA-N 220.316 1.491 0 50 BDAA in-vitro CN(C)CC[C@@H](Cc1ccccc1)C(=O)O 253533313 MVESGEUGPWQJCZ-LBPRGKRZSA-N 221.300 1.882 0 50 BDAA in-vitro COc1cccc([C@@H](C)N2CCNCC2)c1 20264307 WQVUGNKAOOHKAL-LLVKDONJSA-N 220.316 1.661 0 50 BDAA in-vitro COc1ccc(CN(C)CCN(C)C)cc1C 19606769 BNSMNQARJVCMCM-UHFFFAOYSA-N 236.359 1.997 0 50 BDAA C=CC(=O)NC[C@H]1OCCc2sc(F)cc21 1875366699 WAMJTNMZQYJGED-MRVPVSSYSA-N 241.287 1.803 0 50 BDAA O=C(NOC1CCCC1)[C@]12COC[C@H]1C2(F)F 1875300742 OTTVFQTVGUJPLF-SCZZXKLOSA-N 247.241 1.259 0 50 BDAA C=CC(=O)NC[C@H]1CCN([C@@H](C)CC)C1 1776005998 LOMLOACRKZIDCF-WDEREUQCSA-N 210.321 1.409 0 50 BDAA C1CCC(CCN2CCO[C@@H]3CNC[C@@H]32)CC1 334818187 BYNRNSJKVIXHGV-UONOGXRCSA-N 238.375 1.629 0 50 BDAA CCn1cc(C(=O)NCc2ccccc2)cn1 1002116 QXCVZPZIAJRWKK-UHFFFAOYSA-N 229.283 1.833 0 50 BDAA Cc1ccc(OCC(=O)Nc2nncs2)cc1 148452 KTIZXOOPRMBPFN-UHFFFAOYSA-N 249.295 1.864 0 50 BDAA CCc1cc(=O)oc2cc(OCC(=O)O)ccc12 239904 IXQLKTMNNSRLAE-UHFFFAOYSA-N 248.234 1.819 0 50 BDAA biogenic COc1ccc(NS(C)(=O)=O)cc1Cl 450418 SZKQLKHBGJXZMI-UHFFFAOYSA-N 235.692 1.720 0 50 BDAA COCCNCCOc1ccccc1OC 2932005 PPAJFWRBRUWOPG-UHFFFAOYSA-N 225.288 1.310 0 50 BDAA CCN1CCN(C(=O)[C@H]2C[C@H]3CC[C@H]2C3)CC1 244143569 UQTBRCDPVNNPRI-AVGNSLFASA-N 236.359 1.587 0 50 BDAA Cc1cc(NC(=O)c2cnn3cccnc23)no1 1061158 PTZLZRVMYVUCNL-UHFFFAOYSA-N 243.226 1.278 0 50 BDAA CC(=O)N1C(=O)C(=O)c2cc(C)ccc21 2480510 WBZFMHWTHJMBGW-UHFFFAOYSA-N 203.197 1.071 0 50 BDAA CN(C)c1cccc(-c2nnc(S)n2C)c1 2532703 QSSGFANJYVUEDQ-UHFFFAOYSA-N 234.328 1.837 0 50 BDAA O=C1CCC[C@@H]2[C@H]3CCCN4CCC[C@H](CN12)[C@@H]34 3881785 ZSBXGIUJOOQZMP-BHPKHCPMSA-N 248.370 1.872 0 50 BDAA biogenic,in-vitro COc1ccccc1C(=O)NC[C@H]1CCCO1 438491 UVKDWTOQXFIEJZ-SNVBAGLBSA-N 235.283 1.604 0 50 BDAA O=C1C[C@@H](Nc2ncc(Cl)cc2F)CN1 225824430 CSRXOOOYVDBKQS-ZCFIWIBFSA-N 229.642 1.175 0 50 BDAA Cc1ccc(Cn2cc(C=O)nn2)cc1 12336515 JLKGISTXFFZYFL-UHFFFAOYSA-N 201.229 1.447 0 50 BDAA c1ccc(Cn2cnnc2[C@@H]2CCCNC2)cc1 66323529 RRPXSQBSDYMACQ-CYBMUJFWSA-N 242.326 1.793 0 50 BDAA CNc1nc(C)cc(N2CCC[C@H](CO)C2)n1 129748492 SNKPOYCSIHOYLN-JTQLQIEISA-N 236.319 1.035 0 50 BDAA CCOC(=O)C(=O)Nc1cccnc1Cl 2802822 SQERKBPLKWLNMA-UHFFFAOYSA-N 228.635 1.237 0 50 BDAA Cc1nn(C)c(O)c1C(=O)Nc1ccccc1 3128514 SMNAOIDYHUQUDA-UHFFFAOYSA-N 231.255 1.686 0 50 BDAA CC(C)OC(=O)c1ncc(F)cc1F 428897407 XRGJVVXWBINABU-UHFFFAOYSA-N 201.172 1.925 0 50 BDAA CN(CC1CCCC1)CC(C)(CO)CO 149146736 NOOWXTTYSFIBSV-UHFFFAOYSA-N 215.337 1.099 0 50 BDAA C[C@@H]1CN(C(=O)NC2CC(F)(F)C2)[C@@H]1C 334776068 KSSQQBSKYMQHBB-RNFRBKRXSA-N 218.247 1.834 0 50 BDAA O=C(Nc1cnns1)c1[nH]nc2ccccc12 127902995 DUSZZYLTQFPGTH-UHFFFAOYSA-N 245.267 1.667 0 50 BDAA CCCOC(=O)[C@H](C)N1[C@H]2CC[C@H]1CC(O)C2 241124206 JGJMNAJRYGWUKD-DCAQKATOSA-N 241.331 1.316 0 50 BDAA C[C@H](O)CCNC(=O)N[C@@H]1CC[C@@H](C)[C@H](C)C1 241701799 QLFSLKCNOHGWET-WISYIIOYSA-N 242.363 1.881 0 50 BDAA O=C(c1cncnc1)N1CCC[C@@H]1[C@@H]1CCCO1 284629446 JQLYOQCCYHSANP-NEPJUHHUSA-N 247.298 1.260 0 50 BDAA CC[C@@H](NC(=O)c1cnc(C)nc1)C1CC(O)C1 223684122 LLYOHJOZZSPTPX-QEWOUOOISA-N 249.314 1.064 0 50 BDAA Cc1nc([C@H]2CCOC2)cc(N2CCOCC2)n1 426486131 YVTBTPNKINYVRA-NSHDSACASA-N 249.314 1.126 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@@]1(C)CN 238106222 UKKWLYCFJANZTK-JTQLQIEISA-N 200.282 1.345 0 50 BDAA Cc1ncc(C)c(N2C[C@@H](C)[C@@](C)(O)C2)n1 91738069 ARUTZWHFVJLEGY-SKDRFNHKSA-N 221.304 1.301 0 50 BDAA CC1CC(NC(=O)NCCC2=CCNCC2)C1 333430275 UMYMKFLTJJJYMT-UHFFFAOYSA-N 237.347 1.394 0 50 BDAA CCC[C@@]1(CO)CCCN(Cc2cncnc2)C1 91254379 HGRSMSSNXCVLQD-CQSZACIVSA-N 249.358 1.851 0 50 BDAA Cc1nnc(N2CC[C@@H](CC(F)F)C2)nc1C 2325775582 MJACROBFJLYRSL-VIFPVBQESA-N 242.273 1.970 0 50 BDAA O=C(CCc1cscn1)N1CCC[C@@H]1CO 179620784 KUJNRTHGYYDXIQ-SNVBAGLBSA-N 240.328 1.059 0 50 BDAA CCCn1ncnc1[C@H](C)NC(=O)C1CC=CC1 534592111 XURSULNOUMWUEC-JTQLQIEISA-N 248.330 1.832 0 50 BDAA O=C1NCCN1CCn1ccnc1-c1ccco1 1940197527 XHNSAFLMCWVBAZ-UHFFFAOYSA-N 246.270 1.168 0 50 BDAA CC1(C(N)=O)CCN(CC[C@@H]2CCOC2)CC1 826828761 XDSKMGMUQGRVTH-LLVKDONJSA-N 240.347 1.000 0 50 BDAA C1COC[C@H](NCCc2nc(C3CC3)no2)C1 584896148 AOPBPMKHZZYEIU-SNVBAGLBSA-N 237.303 1.258 0 50 BDAA Brc1cc2nccnc2cn1 95628602 WWFZKPQULBADCW-UHFFFAOYSA-N 210.034 1.787 0 50 BDAA in-vitro Fc1cnc(N2C[C@H]3CCC[C@@H]3C2)nc1 269529647 YEUWFQZOHJXERL-RKDXNWHRSA-N 207.252 1.852 0 50 BDAA CC1CC(C(=O)N(C2CC2)[C@@H](C)C(=O)O)C1 393796588 KKWBPZFMIVDXPU-MGURRDGZSA-N 225.288 1.497 0 50 BDAA CCOC[C@@H](O)CNc1ncccc1F 170656926 OSICIOGMBFBGAD-QMMMGPOBSA-N 214.240 1.030 0 50 BDAA N[C@@H]1C[C@@H]2C[C@@H](C(=O)N3CCC(F)CC3)C[C@@H]21 1615000679 BLXTWWBAGSKSRQ-BSJXLVFVSA-N 240.322 1.320 0 50 BDAA CCCC[C@H](N)C(=O)Nc1cnn(CC)c1C 1529178512 MZCGFSAIMILWMP-JTQLQIEISA-N 238.335 1.667 0 50 BDAA COC(=O)[C@@H](C)Cn1cc(Br)cn1 2732092 DPUDEVDDEIUTCA-LURJTMIESA-N 247.092 1.455 0 50 BDAA in-vitro Cc1ccc(NC(=O)[C@H]2CCC(=O)N2)cc1 6658231 IFKQEVOQCJUMIX-SNVBAGLBSA-N 218.256 1.212 0 50 BDAA in-vitro c1cncc([C@H]2NCCc3nc[nH]c32)c1 8733352 GBMWJSLSINTZJI-SNVBAGLBSA-N 200.245 1.040 0 50 BDAA biogenic,in-vitro Cc1nc(C)c(CNC(=O)[C@H]2CC2(C)C)o1 336586692 DWOGDMASTLMSFC-SECBINFHSA-N 222.288 1.954 0 50 BDAA O=C(O)c1cncc(-c2ccccc2)n1 26423811 XFUQDWCBZGEUNR-UHFFFAOYSA-N 200.197 1.842 0 50 BDAA in-vitro CC(=O)[C@@H](C(=O)Nc1ccccc1)[C@@H](C)N(C)C 5675025 DIQROJVJEOVKAC-MFKMUULPSA-N 248.326 1.780 0 50 BDAA Nc1nc(-c2ccc3[nH]c(=O)oc3c2)cs1 11757427 TZUQTONJVNMLHG-UHFFFAOYSA-N 233.252 1.827 0 50 BDAA Cc1cccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)n1 15685432 GSUHCMLDVCXAFG-PHIMTYICSA-N 242.278 1.846 0 50 BDAA NCC1(NC(=O)OCc2ccccc2)CC1 204368444 PZUXHXGMZFMEJL-UHFFFAOYSA-N 220.272 1.404 0 50 BDAA OCCN(CCO)Cc1cccc2ccccc12 1667263 MZLNBZBQPYWWSH-UHFFFAOYSA-N 245.322 1.626 0 50 BDAA COc1ccccc1OCc1nc(C)cc(=O)[nH]1 10327200 RZUHDCZQMUIWEE-UHFFFAOYSA-N 246.266 1.666 0 50 BDAA CS(=O)(=O)CCCCCCCC(=O)O 1857781043 GXTMKUQJYFXRKI-UHFFFAOYSA-N 222.306 1.456 0 50 BDAA CN(Cc1ncc[nH]1)C[C@@H]1CCc2nccn2C1 328649890 VIERWYLLUFKTQW-NSHDSACASA-N 245.330 1.301 0 50 BDAA C[C@@H]1COCCN(Cc2ccc(C(N)=O)cc2)C1 336019330 YRBXNTUURWCIFA-NSHDSACASA-N 248.326 1.254 0 50 BDAA COc1ccc(-n2ncc(C(=O)O)c2C)cc1 158477 JPFGKGZYCXLEGQ-UHFFFAOYSA-N 232.239 1.888 0 50 BDAA O=C1NC(=O)[C@@H](c2cccc3ccccc23)N1 236406 AHRDDAGNPCRNSH-LLVKDONJSA-N 226.235 1.720 0 50 BDAA CC[C@H]1Cc2ccc(O)c3c2N(C1)C(=O)C3 392945 YGEPWSQFYDNBMC-QMMMGPOBSA-N 217.268 1.864 0 50 BDAA CCCn1nnc(NC(=O)c2cccs2)n1 803418 BDHHGXVSPCUBKP-UHFFFAOYSA-N 237.288 1.397 0 50 BDAA CCOC(=O)CC1=NC(C)(C)C[C@H](C)O1 1755001 IUFUGHCZKJFMCM-QMMMGPOBSA-N 213.277 1.926 0 50 BDAA CN1C(=O)c2c(F)c(F)c(F)c(F)c2C1=O 2382399 AULXVJOTNZUFIY-UHFFFAOYSA-N 233.120 1.469 0 50 BDAA CC(=O)NCCOc1ccc(Cl)cc1 3111989 FEGSIXOPPFWXRU-UHFFFAOYSA-N 213.664 1.855 0 50 BDAA O=C(Cc1ccccc1)NCCN1CCCC1 4454503 CSDUVFDBGRUPGC-UHFFFAOYSA-N 232.327 1.441 0 50 BDAA CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C(O)O 4826665 BWZMJRSMHQDFIT-KXUCPTDWSA-N 230.304 1.301 0 50 BDAA Cc1cc(C(N)=O)c2cccc(C)c2n1 6451415 YSYVAMAYIRAWAX-UHFFFAOYSA-N 200.241 1.951 0 50 BDAA NC(=O)c1cc(Oc2cccc(N)c2)ccn1 8764115 NKLDTUNRTKHWKP-UHFFFAOYSA-N 229.239 1.555 0 50 BDAA CC[C@H](C)NCCNCCN[C@H](C)CC 23477062 GSCPTGNMEGRVNR-TXEJJXNPSA-N 215.385 1.352 0 50 BDAA CO[C@H]1CCN(C(=O)CCOc2ccccc2)C1 170489065 TURMNLALCVQVHZ-ZDUSSCGKSA-N 249.310 1.703 0 50 BDAA COc1ccc(C(=O)O)cc1Cn1ccnc1 24547834 FXQYSEITUGBQOJ-UHFFFAOYSA-N 232.239 1.638 0 50 BDAA CCOC(=O)[C@H]1CC[C@@H]2CCCCN2C1 39240992 ICWZXKPBSHGFEO-QWRGUYRKSA-N 211.305 1.814 0 50 BDAA in-vitro CC(C)(C)NC(=O)[C@@H](N)c1ccccc1 34717615 HYBIFLOQMMPNFT-JTQLQIEISA-N 206.289 1.601 0 50 BDAA C[C@H]1C[C@@H](C)C[C@H](NCC[S@](C)=O)C1 253369978 KQUZTVRCEOWKGT-OXIWPEFWSA-N 217.378 1.779 0 50 BDAA Nc1nnc(NCCc2ccccc2)[nH]1 34155847 ZEMMHLDBVRXEQF-UHFFFAOYSA-N 203.249 1.042 0 50 BDAA CC(=O)NC1CN(C[C@H]2C(C)=CCC[C@@H]2C)C1 253430278 KMAVLBBZELBFIT-FZMZJTMJSA-N 236.359 1.799 0 50 BDAA COC(=O)c1sc2ncncc2c1N 259451774 WMSOTJQOBVVWJM-UHFFFAOYSA-N 209.230 1.060 0 50 BDAA Cc1cc(O)nc(C(=O)N2CCC[C@@H](C)C2)c1 336134207 XGSGUSHVPBQGID-SECBINFHSA-N 234.299 1.968 0 50 BDAA O=C(NC[C@H]1CCSC1)N1CC(F)C1 336231079 IDBUMUPOVUYWFO-SSDOTTSWSA-N 218.297 1.103 0 50 BDAA COc1cc2nc(C)oc(=O)c2cc1OC(C)=O 71773873 SCOMSKNGFOHLOI-UHFFFAOYSA-N 249.222 1.430 0 50 BDAA C[C@@H]1[C@H](C(=O)Nc2nccn2C)C1(F)F 335216519 BBKTVNIXHYAWCN-PHDIDXHHSA-N 215.203 1.260 0 50 BDAA Cc1[nH]ccc1C(=O)N1CC[C@](C)(O)[C@H](C)C1 92077052 VYKNYLATDTUPAO-RNCFNFMXSA-N 236.315 1.556 0 50 BDAA CCOC(=O)/C=C/C(=O)OCc1ccccc1 146842524 MUDSDAJUOPGCND-CMDGGOBGSA-N 234.251 1.849 0 50 BDAA O=C(OCc1ccccc1)N1C[C@@H]2CNC[C@H]21 95630809 NNPUGWBVOYEPHV-NWDGAFQWSA-N 232.283 1.227 0 50 BDAA C[C@H](N(C)C(=O)c1cc(F)c[nH]1)C(C)(C)O 296872366 JWONXLQLOFSCAP-ZETCQYMHSA-N 228.267 1.385 0 50 BDAA CCCNC(=O)Oc1cccc(C(=O)O)c1 205527139 RRUYXZMZVGPLJM-UHFFFAOYSA-N 223.228 1.883 0 50 BDAA COC(=O)c1ccc(NC(C)=O)cc1C 44138631 SXVFWPMLEPDWEP-UHFFFAOYSA-N 207.229 1.740 0 50 BDAA in-vitro CCCc1cc(C(=O)Nc2nccnc2C)no1 1337796281 AJQSVWLJUAGLMB-UHFFFAOYSA-N 246.270 1.978 0 50 BDAA CC(C)(C)C[C@@H](N)[C@]1(O)CCSC1 958528963 ZYEHJDCDVYNDMT-SCZZXKLOSA-N 203.351 1.618 0 50 BDAA CC(C)(C)OC(=O)N1CCC(O)(CF)CC1 85344213 DBKTWDCPMGDONV-UHFFFAOYSA-N 233.283 1.718 0 50 BDAA in-vitro COc1cc(N[C@@H]2CCNC2=O)ccc1F 187609845 VJZOVCGCRFCLJK-SECBINFHSA-N 224.235 1.135 0 50 BDAA C[C@H](N[C@@H]1CCC[C@@H]1Cc1ccccc1)C(N)=O 191358973 WLXOWWFKSBCFJX-IACUBPJLSA-N 246.354 1.861 0 50 BDAA Cc1cc(N2CC[C@@H]3NC(=O)CC[C@@H]3C2)ccn1 664343767 MMFBZPQOCUBDNR-YPMHNXCESA-N 245.326 1.495 0 50 BDAA Cc1c[nH]cc1C(=O)N[C@@H]1Cc2ccncc2C1 585088370 YNKOTJMHUNGKAM-GFCCVEGCSA-N 241.294 1.615 0 50 BDAA O=C1CCC[C@@H]2[C@@H]3CCCN4CCC[C@H](CN12)[C@@H]34 195802571 ZSBXGIUJOOQZMP-COMQUAJESA-N 248.370 1.872 0 50 BDAA biogenic Cc1ccc(-c2nccn2[C@H]2CCNC2=O)cc1 1875246756 MFCQHUAPEULPJP-LBPRGKRZSA-N 241.294 1.920 0 50 BDAA COc1ccc(CC(=O)O)c(Cl)c1 3750733 KINVBFAPQYQPTG-UHFFFAOYSA-N 200.621 1.976 0 50 BDAA in-vitro C=CC(=O)NC[C@H](O)c1ccccc1OC 1875374689 CUXQCERFFNWPIJ-JTQLQIEISA-N 221.256 1.031 0 50 BDAA Cc1nc(N)c(N)cc1Br 21981770 XFHAYQGHHKCVBA-UHFFFAOYSA-N 202.055 1.317 0 50 BDAA in-vitro O=Cc1ccc(Br)c(O)c1 34361124 USCBCBWUZOPHNV-UHFFFAOYSA-N 201.019 1.967 0 50 BDAA in-vitro Cc1cccc(CN2CCC[C@@H](C(N)=O)C2)c1 4987594 SQBMCTNPBWEBOQ-CYBMUJFWSA-N 232.327 1.692 0 50 BDAA COC(=O)C[C@@H]1Oc2ccc(C)cc2NC1=O 5019328 GSPIARUBRADJEA-JTQLQIEISA-N 235.239 1.258 0 50 BDAA O[C@H](COC1CCCCC1)CN1CCOCC1 12343525 SVAQYHRSSSDQGD-LBPRGKRZSA-N 243.347 1.029 0 50 BDAA O=C1CNCCN1Cc1ccc(Cl)cc1 15015293 NATDHIXNHFQBIT-UHFFFAOYSA-N 224.691 1.272 0 50 BDAA CCN1CCC(NC(=O)c2ccc(C)o2)CC1 16580223 JFFJWSMMEQMPIR-UHFFFAOYSA-N 236.315 1.802 0 50 BDAA O=C(O)[C@H]1Cc2[nH]cnc2[C@H](c2cccs2)N1 5819053 AOYPUEQTXLZQGC-XCBNKYQSSA-N 249.295 1.160 0 50 BDAA in-vitro C[C@@H]1OCCN(C(=O)CC2CCNCC2)[C@@H]1C 125323262 WGPBVDRHUXBXCN-MNOVXSKESA-N 240.347 1.012 0 50 BDAA C=CC(=O)NC1CCN(c2ccnc(C)n2)CC1 1875366332 BBJQVJUQDBKVOO-UHFFFAOYSA-N 246.314 1.056 0 50 BDAA COC(=O)/C=C/CNC(=O)CC1CCCCC1 1875333201 IBJBJMGJMUWEIG-VMPITWQZSA-N 239.315 1.802 0 50 BDAA CC(=O)c1csc(C(=O)n2ncc(C)c2N)c1 888096509 ZCYRIQJEXNZIMS-UHFFFAOYSA-N 249.295 1.726 0 50 BDAA Cc1ccn(CC(=O)N2CCc3ncccc32)n1 888142481 YDDSOJIKWJUDEW-UHFFFAOYSA-N 242.282 1.176 0 50 BDAA C[C@@H]1CN(C(=O)OC(C)(C)C)[C@H](C(=O)O)CO1 1776003214 YETZLQBPPWVQQU-SFYZADRCSA-N 245.275 1.095 0 50 BDAA C[C@H]1C[C@@H](N(C)C(=O)CC(C)(C)N)CCN1C 237638623 UUWIBNAAKXLHST-QWRGUYRKSA-N 241.379 1.055 0 50 BDAA Cc1nccn1Cc1nc(CC(F)(F)F)no1 332672514 RBUXZLWMKGYDLR-UHFFFAOYSA-N 246.192 1.728 0 50 BDAA O=C1Nc2ccccc2[C@]1(O)Cc1ccncc1 81522 IFMMOXAOOLIMIV-CQSZACIVSA-N 240.262 1.464 0 50 BDAA CCC[C@@H](C)[C@]1(CC)C(=O)N=C(S)NC1=O 968353 IUJDSEJGGMCXSG-SSDOTTSWSA-N 242.344 1.761 0 50 BDAA biogenic,world OCCc1c(F)c(F)c(F)c(F)c1F 1627051 UBDFNSASHPESJX-UHFFFAOYSA-N 212.117 1.917 0 50 BDAA CN(C)CC(=O)Nc1ccccc1Cl 2861398 CMHOWUYRPKANHW-UHFFFAOYSA-N 212.680 1.840 0 50 BDAA CC(C)[C@@H](NCCC(=O)c1ccccc1)C(=O)O 2897756 QWWGBIFKIVUIQA-CYBMUJFWSA-N 249.310 1.958 0 50 BDAA CC(C)[C@H](C)CNC(=O)N1CC[C@@H]([C@H](C)O)C1 248508760 YIMVIUQOPVJIET-GRYCIOLGSA-N 242.363 1.691 0 50 BDAA CC1=CCC[C@H](C)[C@@H]1CN1CC[C@@H](C(N)=O)C1 221927865 AKFNKWQXZYQMNV-YNEHKIRRSA-N 236.359 1.786 0 50 BDAA Cc1cc2nc(NCCO)n(C)c2cc1C 8410166 QNIBULVWNKYKPO-UHFFFAOYSA-N 219.288 1.594 0 50 BDAA O=C(O)c1cc(-c2ccc(O)cc2)[nH]n1 8914394 YAYDMJNTBGROTD-UHFFFAOYSA-N 204.185 1.481 0 50 BDAA COc1nc(SC)nc(Cl)c1[N+](=O)[O-] 117024609 LHFPJGXWWXFDAC-UHFFFAOYSA-N 235.652 1.769 0 50 BDAA COC(=O)c1ccc(-c2ccccn2)cn1 115790261 NDHHMOUAQBVFNB-UHFFFAOYSA-N 214.224 1.930 0 50 BDAA C[C@@H]1C[C@@H](N2CCC[C@H]2Cn2cccn2)C(=O)O1 247823291 HXAJJVMUWJJXTO-GRYCIOLGSA-N 249.314 1.052 0 50 BDAA Cc1noc(C)c1CN[C@@H](C)Cn1cncn1 67723546 GSBFSLGIMZFVNH-QMMMGPOBSA-N 235.291 1.061 0 50 BDAA Cn1[nH]c2ncc(Br)cc2c1=O 307626546 KPPLGANHODHPFZ-UHFFFAOYSA-N 228.049 1.024 0 50 BDAA c1ccc(Cc2n[nH]c(Cn3cncn3)n2)cc1 65408056 NTZMUMXMMMONTR-UHFFFAOYSA-N 240.270 1.035 0 50 BDAA c1ccc2oc(CN3CCCNCC3)nc2c1 20286744 XOVXRARMJHKWGS-UHFFFAOYSA-N 231.299 1.623 0 50 BDAA COc1ccccc1-c1cc(=O)[nH]c(N)n1 39632796 MJKOWDAVQNQHII-UHFFFAOYSA-N 217.228 1.028 0 50 BDAA CC(C)c1nccn1[C@H](C)Cn1cncn1 71551755 QUEBBLUBAROWRK-SNVBAGLBSA-N 219.292 1.859 0 50 BDAA C=Cn1cc(CN2CCC[C@H](C)[C@H]2C(=O)O)cn1 424420870 RDVZSHGRALUHLC-JQWIXIFHSA-N 249.314 1.669 0 50 BDAA CC(C)(C)OC(=O)N[C@H]1CCNCC[C@H]1F 219626569 KMTQQQXYBFJDEP-BDAKNGLRSA-N 232.299 1.601 0 50 BDAA CC1(C)C[C@H](O)CN1C(=O)c1cccnc1 258997449 BSGZCVBWZIVWPC-JTQLQIEISA-N 220.272 1.067 0 50 BDAA CCOc1cccc(CNS(C)(=O)=O)c1 20460918 ULJYUOYFKWTKOV-UHFFFAOYSA-N 229.301 1.135 0 50 BDAA Cc1cc(CN2CC[C@H](c3nc(C)no3)C2)on1 329072311 ZKEILAUWAPLYHS-JTQLQIEISA-N 248.286 1.664 0 50 BDAA NCCCn1ccc2ccccc2c1=O 36258592 ZIIGXYHYECHXIR-UHFFFAOYSA-N 202.257 1.350 0 50 BDAA O=C(Cc1ccon1)N[C@@H]1CCCC[C@H]1F 335648712 HBSXSBPAQAYZME-NXEZZACHSA-N 226.251 1.614 0 50 BDAA O=C(N[C@@H]1CCCOC1)c1ccccc1 79045495 KSTOAACFCMVXAY-LLVKDONJSA-N 205.257 1.595 0 50 BDAA C[C@@H](Nc1ncccn1)c1nnc2n1CCCC2 131194047 WGVBOIDJKUQTPH-SECBINFHSA-N 244.302 1.578 0 50 BDAA CN(C)c1ccc(-c2cc(CO)ccn2)cn1 426604636 UTEXHADPBXBDHR-UHFFFAOYSA-N 229.283 1.702 0 50 BDAA COc1ncc(C(=O)O)c2ccccc12 214424982 OTPHYTAWNNLUHC-UHFFFAOYSA-N 203.197 1.942 0 50 BDAA Cc1c(NC(=O)Cc2cccnc2)cnn1C 362655012 HMBWVCNYFIRFJC-UHFFFAOYSA-N 230.271 1.305 0 50 BDAA O=C1CN(C2CC2)C(=O)CN1Cc1ccccc1 828283865 WBURDISMSGCKHF-UHFFFAOYSA-N 244.294 1.020 0 50 BDAA N[C@H]1CCSC2(CC(C(=O)O)C2)C1 685944139 QICGKGKUOFFCDG-CRMOQAEOSA-N 201.291 1.074 0 50 BDAA COC(=O)[C@@H]1CCN(c2ccccn2)C[C@H]1C 276836913 FWYXKMHRSIVDDV-GHMZBOCLSA-N 234.299 1.717 0 50 BDAA CN(Cc1ccccn1)C1(CO)CCOCC1 190978518 OTIJZCKXYUAVBV-UHFFFAOYSA-N 236.315 1.055 0 50 BDAA Cc1nn(C)cc1I 39218362 LBTIQTFUCOVWKY-UHFFFAOYSA-N 222.029 1.333 0 50 BDAA in-vitro O=c1c2c(F)cccc2ncn1C[C@H]1CCCN1 200531112 KXTXSFNGXFVRBM-SECBINFHSA-N 247.273 1.288 0 50 BDAA CC(C)(CO)[N@@]1C[C@@H]1C(=O)OCc1ccccc1 1857666398 KMFZGKVKVPQUGF-DOMZBBRYSA-N 249.310 1.185 0 50 BDAA Cc1cc(C)cc(NC(=O)[C@H]2CCC(=O)N2)c1 241539 VXMJQEZOUHNYDZ-LLVKDONJSA-N 232.283 1.521 0 50 BDAA in-vitro CC(=O)Nc1ccccc1S(C)(=O)=O 346135 NGWCPCSZLLJKPD-UHFFFAOYSA-N 213.258 1.049 0 50 BDAA in-vitro CC(=O)NCCSc1ccc(O)cc1 5160233 FDPFDQAWKAWHMY-UHFFFAOYSA-N 211.286 1.620 0 50 BDAA in-vitro CN1CCN(c2nnc(-n3cccc3)s2)CC1 6750024 KKIFGUFSOICUTL-UHFFFAOYSA-N 249.343 1.081 0 50 BDAA C[C@@H]1CN(C)c2ccccc2N(C(=O)[C@@H](C)N)C1 154735698 XZVQHRQGOCHBGS-GHMZBOCLSA-N 247.342 1.453 0 50 BDAA C[C@@H](NC(=O)c1ccncc1)[C@@H]1CCCO1 4805796 SGNRFJFPYSQANW-KOLCDFICSA-N 220.272 1.379 0 50 BDAA O=C(N1CCOCC1)N1CCc2ccccc21 30262 PCQMYNZGLUFJCE-UHFFFAOYSA-N 232.283 1.501 0 50 BDAA O=C(O)Cn1nc(-c2cccs2)ccc1=O 11567930 NZWFPFIIVRGMAV-UHFFFAOYSA-N 236.252 1.056 0 50 BDAA CN1C[C@H](n2ccnc2-c2ccco2)CCC1=O 1875243775 WPOCPJCTADKFKF-SNVBAGLBSA-N 245.282 1.936 0 50 BDAA CS(=O)(=O)c1ccc(Br)cc1 75328 FJLFSYRGFJDJMQ-UHFFFAOYSA-N 235.102 1.853 0 50 BDAA in-vitro O=C(O)c1ccnc(N2CCSCC2)c1 12370428 DDAWRDLRTZFVHD-UHFFFAOYSA-N 224.285 1.333 0 50 BDAA in-vitro CC(C)n1c(O)nnc1[C@H]1NCC[C@H]1C1CC1 1857532207 ZKDXEHUPKDRDPA-UWVGGRQHSA-N 236.319 1.625 0 50 BDAA C[C@]1(CS(N)(=O)=O)CCCC(F)(F)C1 1857779936 BVTYSQHZEVETLR-ZETCQYMHSA-N 227.276 1.491 0 50 BDAA C=CC(=O)N1CCC(C[C@H](C)C(=O)O)CC1 1857786944 QJHZZZKXGHUOFU-VIFPVBQESA-N 225.288 1.522 0 50 BDAA Cc1cc(F)sc1C(=O)NCCCC(=O)O 1875292172 ZAVJQYFPHUNMEJ-UHFFFAOYSA-N 245.275 1.790 0 50 BDAA COc1cc(C)c2cc(C(N)=O)[nH]c2c1 1875316361 LBGSOGGLRYSIKK-UHFFFAOYSA-N 204.229 1.584 0 50 BDAA Cc1cnccc1CCN[C@@H]1CO[C@H](C)[C@@H]1C 405692985 DWZMTVBMIJZWLS-OUCADQQQSA-N 234.343 1.946 0 50 BDAA COC1(CNCc2cn(C)nn2)CCCCC1 319560180 DVVZFCUIPPQQCA-UHFFFAOYSA-N 238.335 1.254 0 50 BDAA NC(=O)c1ccc(NCC[C@H]2CCCOC2)nc1 534637058 YRMYEMTWFMNPCC-SNVBAGLBSA-N 249.314 1.409 0 50 BDAA Cc1n[nH]cc1CNC(=O)[C@H]1[C@H](C)C1(F)F 335328581 XZWBYHQFPXXMCY-YLWLKBPMSA-N 229.230 1.236 0 50 BDAA Cn1cnc2nc(-c3cccc(N)c3)ncc21 2100483403 RCRUVDBKYFMENS-UHFFFAOYSA-N 225.255 1.613 0 50 BDAA CC(C)(C)OC(=O)NCC1(CO)CCC1 147890501 AHVJCOYEDMMCKP-UHFFFAOYSA-N 215.293 1.674 0 50 BDAA CCO[C@H]1OC(=O)c2c1ccc(OC)c2OC 62003 NYDJHDGSNJNFFF-LBPRGKRZSA-N 238.239 1.909 0 50 BDAA COc1ccc(N2C(=O)CSC2=O)cc1 1235751 YKEXRIOZTVEJSV-UHFFFAOYSA-N 223.253 1.895 0 50 BDAA O=c1[nH]nnc2ccc(Br)cc12 4344098 LPGFSZWNWPTKSB-UHFFFAOYSA-N 226.033 1.081 0 50 BDAA C[C@@H]1CC[C@@H](O)CN1C(=O)NCc1ccccc1 306973936 LVTWYJFDRPROPC-DGCLKSJQSA-N 248.326 1.741 0 50 BDAA CCN[C@@H](C)C(=O)c1ccc2c(c1)OCO2 65740984 MJEMIOXXNCZZFK-QMMMGPOBSA-N 221.256 1.596 0 50 BDAA in-vitro O=S1(=O)CC[C@@H]2CCCC[C@@H]2CN1 307064981 RXGHOQQAUZJPER-DTWKUNHWSA-N 203.307 1.116 0 50 BDAA O=C1C[C@H]2CC[C@@H](CN1)N2c1ncccc1F 65493426 IMJVLCIHZLVYBB-BDAKNGLRSA-N 235.262 1.078 0 50 BDAA C[C@H]1CN(C(=O)/C=C2\CC[C@@H](C)C2)C[C@H](C)N1 328596529 ZZEARNNGQWSEDS-KBRUHMMKSA-N 236.359 1.942 0 50 BDAA CCCNC(=O)[C@@H](C)N1CCO[C@@H](CC)C1 229171570 YJOCADSOOTUFNV-MNOVXSKESA-N 228.336 1.012 0 50 BDAA CCOC(=O)[C@@H]1CC[C@@H]2CCCCN2C1 39240991 ICWZXKPBSHGFEO-MNOVXSKESA-N 211.305 1.814 0 50 BDAA in-vitro CC1=CC(=O)N(c2cc(C(=O)O)ccc2C)C1=O 1076008 YXHMXXBDBSEGIW-UHFFFAOYSA-N 245.234 1.513 0 50 BDAA O=C1c2ccccc2C(=O)N1Cc1ncc[nH]1 70461103 RRAMJPGYKFBBSF-UHFFFAOYSA-N 227.223 1.206 0 50 BDAA O=C(O)[C@H]1CC(=O)N(c2c(F)cccc2F)C1 34957542 KOQJSUJYOHBXCB-LURJTMIESA-N 241.193 1.402 0 50 BDAA COCOc1ccc([C@@H]2C[C@H]2C(=O)O)cc1 217961856 HTLUMLRGVMFBCN-WDEREUQCSA-N 222.240 1.857 0 50 BDAA C[C@@H](CC(=O)N1CCNC[C@H]1C)c1ccncc1 124713161 IABJXTKUVPOELP-NWDGAFQWSA-N 247.342 1.396 0 50 BDAA CN(C)C(=O)c1ccc(N(C)C)cc1F 155166212 VPKHGGVVXAFIJK-UHFFFAOYSA-N 210.252 1.594 0 50 BDAA COc1ccc(-c2ccc(=O)[nH]n2)c(O)c1 71376083 HYZCXFOGHCGADP-UHFFFAOYSA-N 218.212 1.151 0 50 BDAA Cc1ccc(N2CCO[C@H](C(F)(F)F)C2)nn1 71576245 PDWDQTWYBHYQRE-QMMMGPOBSA-N 247.220 1.553 0 50 BDAA Cc1cnccc1NC(=O)CNC[C@H]1CCCO1 237800565 DYKXPUIBKAEWHD-LLVKDONJSA-N 249.314 1.097 0 50 BDAA NC(=O)Nc1ccc(F)cc1OC(F)F 174053426 JGEDSQSNWWBAEL-UHFFFAOYSA-N 220.150 1.918 0 50 BDAA O=C1Nc2ccc(F)cc2C12CCOCC2 224351044 DOLZFTDFWWBNEN-UHFFFAOYSA-N 221.231 1.826 0 50 BDAA COC(=O)[C@@H](O)c1cc(F)c(F)cc1F 140330445 ZZIJVZDNCUJEOG-QMMMGPOBSA-N 220.146 1.310 0 50 BDAA CCCc1nc(N2C[C@H](C3CC3)[C@@H](N)C2)no1 91587002 QQZPVUUAFKJTDF-ZJUUUORDSA-N 236.319 1.196 0 50 BDAA O=C1NCC[C@H]1Nc1ccc(Cl)c(F)c1 179042046 KSLOXDSLCPZTHE-SECBINFHSA-N 228.654 1.780 0 50 BDAA O=C(O)c1nc2cccnc2n1CC1CCC1 255189853 SOWWGDRXWOEZFP-UHFFFAOYSA-N 231.255 1.930 0 50 BDAA CC(C)(C)OC(=O)NCCOC1CC1 252550539 SREPHQHSCHGFOU-UHFFFAOYSA-N 201.266 1.690 0 50 BDAA Cc1n[nH]c(C)c1CCCN(C)[C@H]1CCOC1 670470864 QMRMJVCEWSPQJM-LBPRGKRZSA-N 237.347 1.680 0 50 BDAA CSc1ncc2c(Br)n[nH]c2n1 89222296 PBEIXBIKEFRPGU-UHFFFAOYSA-N 245.105 1.837 0 50 BDAA in-vitro O=C(CC(=O)C(F)(F)F)c1ccco1 100012729 OWLPCALGCHDBCN-UHFFFAOYSA-N 206.119 1.984 0 50 BDAA in-vitro C/C(=C\C(=O)N1CC[C@](C)(C(=O)O)C1)C1CC1 170592072 FOFYWALBXPQVDQ-XOVSCCBYSA-N 237.299 1.666 0 50 BDAA Cc1ccc(C(=O)NC[C@H]2CCCC2=O)o1 170606041 RHRLHEMHYDREEC-SECBINFHSA-N 221.256 1.687 0 50 BDAA CC(C)c1nc(=N[C@@H]2CCC[C@H]2CN)o[nH]1 643011279 AQIPMPNPEXHEKC-DTWKUNHWSA-N 224.308 1.154 0 50 BDAA C[C@]1(c2nnc3n2CCCC3)CCCO1 1614974101 WJQDDKVAFZQLPK-LLVKDONJSA-N 207.277 1.640 0 50 BDAA CN(CCN(C)C1CCCC1)c1nccc(N)n1 1506407076 MCNRXTCLZXSUNT-UHFFFAOYSA-N 249.362 1.369 0 50 BDAA COC(=O)[C@H]1CNC[C@@H]1Cc1ccccc1 229202382 RMDCSPLWOJAIFR-RYUDHWBXSA-N 219.284 1.238 0 50 BDAA C=CN1CC[C@H](C(=O)c2ccccc2)C1=O 6658284 APPVLGVRZVMIEQ-LLVKDONJSA-N 215.252 1.861 0 50 BDAA in-vitro CNC(=O)N1CCOc2cccc(F)c2C1 335049078 WRWYOJKXEYEMMK-UHFFFAOYSA-N 224.235 1.360 0 50 BDAA COC(=O)c1ccc2c(c1)c(C)nn2C 238408895 SAVNQBGYRHDRMN-UHFFFAOYSA-N 204.229 1.668 0 50 BDAA in-vitro Cn1c(C(=O)O)cc2cnc(Cl)nc21 238529547 KVUGZODVGSOSFU-UHFFFAOYSA-N 211.608 1.320 0 50 BDAA in-vitro Cc1nc(C)c(Br)c(=O)[nH]1 25492236 ZXYNLEUXPBAEIL-UHFFFAOYSA-N 203.039 1.149 0 50 BDAA in-vitro CCc1ccccc1CN1CC[C@@H](CO)[C@@H](O)C1 573837391 RTIMBVXFDKXWAP-GJZGRUSLSA-N 249.354 1.424 0 50 BDAA CCCCNC(=O)[C@@H](C)NC(=O)OC(C)(C)C 19420974 KPAZHKSDTYCANB-SECBINFHSA-N 244.335 1.816 0 50 BDAA CS(=O)(=O)c1cc(N)c(Cl)cc1F 169726169 XFVMHWJFRMJTHB-UHFFFAOYSA-N 223.656 1.465 0 50 BDAA O=C(/C=C/c1ccccc1)N1CCNCC1 1720098 DLCYXQODDJUHQL-VOTSOKGWSA-N 216.284 1.132 0 50 BDAA in-vitro O=C(N[C@H](CO)C1CC1)c1cc2cccnc2[nH]1 839726562 WWJNTCOLTKLFHL-LLVKDONJSA-N 245.282 1.064 0 50 BDAA CCc1nnc(NC(=O)c2cnccn2)s1 283686 QUYCJOXEKRKLRF-UHFFFAOYSA-N 235.272 1.143 0 50 BDAA CC(C)C(=O)Nc1ccccc1C(N)=O 335481 PFKPOMJZEUXBOQ-UHFFFAOYSA-N 206.245 1.380 0 50 BDAA O=C(NCc1ccc2c(c1)OCO2)C1CC1 375584 NUDDVZKEVPCRPZ-UHFFFAOYSA-N 219.240 1.442 0 50 BDAA CCOC(=O)COC(=O)Cc1ccccc1 2539455 UJHKDJROFCQOBO-UHFFFAOYSA-N 222.240 1.335 0 50 BDAA CCS(=O)(=O)NCC1CCCCC1 6725615 SPBRFGFWNUWMNK-UHFFFAOYSA-N 205.323 1.506 0 50 BDAA CCc1c(C)[nH]c2nc(C(F)(F)F)nn2c1=O 100136823 SBMGTHGHYJUXBV-UHFFFAOYSA-N 246.192 1.307 0 50 BDAA Nc1cc(S(N)(=O)=O)c2ccccc2c1 22590714 YLPLYUPTDCGDEU-UHFFFAOYSA-N 222.269 1.069 0 50 BDAA O=C(O)c1cccc(-c2cnc(O)nc2O)c1 65344626 KZHXAYBLZWZJHK-UHFFFAOYSA-N 232.195 1.253 0 50 BDAA NOCc1ccccc1Br 167850 NAROWIGYQNQXHL-UHFFFAOYSA-N 202.051 1.839 0 50 BDAA OCCc1ccc(OCC(F)F)cc1 128137033 WKOZAPKNCKLION-UHFFFAOYSA-N 202.200 1.865 0 50 BDAA C[C@H]1CC/C(=C\C(=O)N2C[C@H](C)N[C@H](C)C2)C1 328596527 ZZEARNNGQWSEDS-ARKZRUASSA-N 236.359 1.942 0 50 BDAA Cc1cnc(CNc2nc(C)cc(C)n2)cn1 32598409 AKIKMPKPNAYETM-UHFFFAOYSA-N 229.287 1.804 0 50 BDAA CN(C)c1cccc(CNC(=O)C2CC2)n1 152194645 JMNYSQVCEZAHNQ-UHFFFAOYSA-N 219.288 1.174 0 50 BDAA COC[C@H]1CCN1c1ncnc2[nH]ccc12 432163997 CEQWKXBCIWBXRK-MRVPVSSYSA-N 218.260 1.183 0 50 BDAA O=C1Cc2nc(Cl)c(Cl)cc2N1 38540445 WBELRPLQLMBTCK-UHFFFAOYSA-N 203.028 1.883 0 50 BDAA COc1ccc(C(=O)[C@H]2CCCNC2)c(OC)c1 36172024 INMKQWNQGRTRHE-JTQLQIEISA-N 249.310 1.886 0 50 BDAA Cc1cccc(C(=O)N2CCC[C@@H]2CN)c1F 132362899 WOLRMRYQDGOWJR-SNVBAGLBSA-N 236.290 1.697 0 50 BDAA C[C@@H](NC(=O)[C@@H]1CC=CC[C@H]1C)c1nncn1C 284221983 JIOATGVITYSKMS-GMTAPVOTSA-N 248.330 1.595 0 50 BDAA Cc1cc(-c2nnn([C@@H]3CCOC3)n2)ccc1F 285429927 ZVECDAQPTYLLTH-SNVBAGLBSA-N 248.261 1.749 0 50 BDAA NCC1(c2cccc(C(F)(F)F)c2)COC1 88366201 QFARLPNYNOKLGN-UHFFFAOYSA-N 231.217 1.932 0 50 BDAA N[C@@H]1CC[C@@H]2CN(Cc3ccccc3)C[C@@H]21 97757582 AZKBNPLDOBTBBR-HZSPNIEDSA-N 216.328 1.856 0 50 BDAA CCOC(=O)c1cc(N)cc(C(=O)O)c1 95933291 FWJOEEOPJUMDND-UHFFFAOYSA-N 209.201 1.144 0 50 BDAA CC(=O)N1c2ccccc2[C@@H]2CNCC[C@H]21 238061978 VCHMFUOHDGZSMX-WCQYABFASA-N 216.284 1.499 0 50 BDAA COC[C@@H]1CCN1C(=O)c1ccc(F)cn1 293914834 MQHAFPMBXDZSLK-VIFPVBQESA-N 224.235 1.082 0 50 BDAA O=C(CCCCCn1cccc1)Nc1nc[nH]n1 604419316 RLIUDAKBYYJLFN-UHFFFAOYSA-N 247.302 1.805 0 50 BDAA O=c1c2cc(F)ccc2ncn1[C@@H]1CCCNC1 258000841 AHWPXOQJDGUMLO-SNVBAGLBSA-N 247.273 1.460 0 50 BDAA O=C(O)c1nccc(C(F)(F)F)c1F 263623138 DZKZNWQTTCVVNA-UHFFFAOYSA-N 209.098 1.938 0 50 BDAA Cc1nnc(CN(C)[C@H](C)c2ccncn2)s1 299772506 AFYJPLYRIHFPLL-MRVPVSSYSA-N 249.343 1.830 0 50 BDAA CCc1nc([C@H](C)n2cncn2)n(C(C)(C)C)n1 823550797 JHLUWMQUYWHGPD-VIFPVBQESA-N 248.334 1.796 0 50 BDAA COC(=O)c1cncc2cccc(O)c12 498047564 HHPFJBRYACXMOV-UHFFFAOYSA-N 203.197 1.727 0 50 BDAA O=C1CCNc2nc(Br)ccc21 66054643 RMXWWJQHIWXRIT-UHFFFAOYSA-N 227.061 1.842 0 50 BDAA in-vitro NC(=O)c1nc(Br)ccc1Cl 66323225 CKMQFOHNKHQQNI-UHFFFAOYSA-N 235.468 1.596 0 50 BDAA in-vitro CC[C@@]1(N)CCN(C(=O)OC(C)(C)C)C1 76644611 ZEPFYHXWIXUZJB-LLVKDONJSA-N 214.309 1.735 0 50 BDAA in-vitro Cc1c(C(F)(F)F)cccc1S(N)(=O)=O 36533127 YLPZPOWHZGYMJC-UHFFFAOYSA-N 239.218 1.661 0 50 BDAA in-vitro CC[C@H]1OCCC[C@H]1C(=O)Nc1n[nH]c(C)n1 277526362 PYHGQBQUYAPGFB-RKDXNWHRSA-N 238.291 1.257 0 50 BDAA CCOC(=O)[C@H]1C=NN(Cc2ccccc2)C1=O 170591297 GVIPUBBLQQVAMC-NSHDSACASA-N 246.266 1.194 0 50 BDAA COCCN(Cc1csnn1)C1CCCC1 584908317 DOXIYIZRXCUGMU-UHFFFAOYSA-N 241.360 1.929 0 50 BDAA CO[C@H]1CCCN(C(=O)Nc2ccncn2)C1 194152118 ZHDXBQBUWOFNRK-VIFPVBQESA-N 236.275 1.119 0 50 BDAA CCCNS(=O)(=O)Cc1ccccc1F 16579112 TUOKRINCKDTEBA-UHFFFAOYSA-N 231.292 1.655 0 50 BDAA COC(=O)[C@@H](C)NC(=O)c1cccc(C)c1 477214 LEBSCEMDKLYKTO-SECBINFHSA-N 221.256 1.286 0 50 BDAA Cc1nc(N2CCOCC2)sc1C=O 3284946 MJRSIYGQMLZBIH-UHFFFAOYSA-N 212.274 1.101 0 50 BDAA in-vitro CCCOc1ccc([C@H](N)C(=O)O)cc1 3676957 PNNHCNMXTBGHJY-JTQLQIEISA-N 209.245 1.560 0 50 BDAA in-vitro C[C@@H](Oc1ccc2c(c1)OCO2)C(=O)O 4519980 FXTIYEKZZYPBFW-ZCFIWIBFSA-N 210.185 1.267 0 50 BDAA in-vitro COCCOc1ccc(NC(C)=O)cc1N 5137987 HSOJAZLHMOYNJP-UHFFFAOYSA-N 224.260 1.252 0 50 BDAA in-vitro O=C(O)CCCCC[C@@H]1NC(=O)CS1 2048658 CSOJYIADHHNGRM-MRVPVSSYSA-N 217.290 1.211 0 50 BDAA biogenic,in-vitro CN(C)CCOC(=O)[C@@H]1OCCc2ccccc21 22589942 GODIMBNSQZLECR-CYBMUJFWSA-N 249.310 1.405 0 50 BDAA CCN1CC(NC(=O)OC(C)(C)C)C1 306462463 HOBSGTCLKKLQFS-UHFFFAOYSA-N 200.282 1.215 0 50 BDAA O=C1C[C@H](c2ccco2)Cc2[nH]ncc21 12374903 SXIFZWAPWBKYOJ-SSDOTTSWSA-N 202.213 1.915 0 50 BDAA CCN1CCN(Cc2ccccc2)CCC1=O 14980329 QNALCHRZNLJWBQ-UHFFFAOYSA-N 232.327 1.741 0 50 BDAA O=C1NC(=O)[C@@]2(CCCc3ccccc32)N1 124610 OZYWLMZRNIFQPM-LBPRGKRZSA-N 216.240 1.058 0 50 BDAA in-vitro Cc1c(Br)c(C(=O)O)nn1C 2389266 HYGZWJRDMQFLCD-UHFFFAOYSA-N 219.038 1.189 0 50 BDAA in-vitro CCOCCCNC(=O)c1ccccc1F 2734605 CGIRBJJCKVUOBM-UHFFFAOYSA-N 225.263 1.982 0 50 BDAA Nc1cccc(I)n1 19735875 YGGUZZJLGAUOLQ-UHFFFAOYSA-N 220.013 1.268 0 50 BDAA in-vitro CCNS(=O)(=O)Cc1ccccc1F 16578962 VVICCRNAXFWUEV-UHFFFAOYSA-N 217.265 1.265 0 50 BDAA CNC(=O)c1[nH]nc(C(F)(F)F)c1C(C)C 1875321746 UBVQPYZYSBMUBZ-UHFFFAOYSA-N 235.209 1.912 0 50 BDAA CNc1ccccc1CN1CC(=O)N[C@@H](C)C1 952964539 TVSNMQRGPOPWIB-JTQLQIEISA-N 233.315 1.049 0 50 BDAA CC(C)Oc1ccc(S(N)(=O)=O)cc1 36948433 YXCVEVBSFYRSMF-UHFFFAOYSA-N 215.274 1.121 0 50 BDAA in-vitro C[C@H]1COCCN1C(=O)OC(C)(C)C 40448671 LSDUBIYDVJGIQH-QMMMGPOBSA-N 201.266 1.642 0 50 BDAA in-vitro CC[C@H](OC)C(=O)Nc1ccc(C(=O)O)cc1 262151818 RKUOJROMLRPUAD-JTQLQIEISA-N 237.255 1.748 0 50 BDAA O=C(Nc1ccccc1F)N1CCCCN1 335996121 ODWKNNFXXRGNPX-UHFFFAOYSA-N 223.251 1.958 0 50 BDAA Oc1ccccc1-c1nnc2n1CCOCC2 2100534323 CRYQYELTXGQFMY-UHFFFAOYSA-N 231.255 1.223 0 50 BDAA Cn1nccc1CNC[C@@]12CCCN[C@H]1CCC2 2325777526 JCGWYYQHMCHYTM-UONOGXRCSA-N 248.374 1.432 0 50 BDAA O=C(COC1CCC1)Nc1cccc2nccn12 2325806282 AYLMROQNCDKSKU-UHFFFAOYSA-N 245.282 1.842 0 50 BDAA Cc1ccc(CNC(=O)CCC(=O)O)cc1 214489 ZOFINSCQWDRGSZ-UHFFFAOYSA-N 221.256 1.476 0 50 BDAA NNc1nc(-c2cccnc2)nc2ccccc12 439264 QIWBBMZKMVPRAU-UHFFFAOYSA-N 237.266 1.977 0 50 BDAA NCCS(=O)(=O)c1ccc(Cl)cc1 2513174 DFTUTJWZDJHCGI-UHFFFAOYSA-N 219.693 1.072 0 50 BDAA O=C1CCN=C1Nc1ccc(C(=O)O)cc1 2597815 CEOJSQFMYIXULD-UHFFFAOYSA-N 218.212 1.168 0 50 BDAA O=C(NCCO)c1c(Cl)cccc1Cl 2834073 RLJLHWQURMHIPG-UHFFFAOYSA-N 234.082 1.716 0 50 BDAA COC(=O)N(C)C[C@H]1Cc2ccccc2O1 3680869 MGVISWZGOOHSBR-SNVBAGLBSA-N 221.256 1.688 0 50 BDAA COCC(=O)NC1CC(C)(C)NC(C)(C)C1 4755398 UMJVDQUYJNJRCM-UHFFFAOYSA-N 228.336 1.058 0 50 BDAA C/C=C(\C)C(=O)N[C@H](CC(=O)O)C1CC1 222162362 LKJKPFIHMWDOOG-XKEGTWDPSA-N 211.261 1.322 0 50 BDAA Cn1nccc1Cc1noc(C2CCC2)n1 225596493 DACATDCERIFCHX-UHFFFAOYSA-N 218.260 1.661 0 50 BDAA CCOC(=O)[C@H]1CCCN(C(=O)C(C)(C)C)C1 9892535 YTJFTNWYNSFBPL-JTQLQIEISA-N 241.331 1.834 0 50 BDAA CC1(C)Cc2ccccc2[C@@H]2C[C@@H](O)C(=O)N21 100656345 JARCDROXSKEJGZ-NWDGAFQWSA-N 231.295 1.656 0 50 BDAA biogenic C=CC(=O)Nc1cc(C(=O)O)ccc1O 227916342 HSDCQSUXRQXMEA-UHFFFAOYSA-N 207.185 1.215 0 50 BDAA Nc1nc(Cl)cc(NC[C@@H]2CCCO2)n1 24056216 HCQKEQXCIRKPHH-LURJTMIESA-N 228.683 1.303 0 50 BDAA CCN1C[C@H](C(=O)Nc2cccnc2)CCC1=O 32529832 HQQDVRNAJHDXRT-SNVBAGLBSA-N 247.298 1.279 0 50 BDAA O=C(O)c1ccc(N2CCCCCC2=O)nc1 213566890 BVDAXCLGUBILBS-UHFFFAOYSA-N 234.255 1.687 0 50 BDAA C[C@H]1C=CC[C@H]2CS(=O)(=O)C[C@@]12C 71785598 ZZOHZTRLAZDBMW-GUBZILKMSA-N 200.303 1.633 0 50 BDAA CCOC(=O)C(=O)Nc1ccccc1F 5592107 HCDBPTNQEKPGQP-UHFFFAOYSA-N 211.192 1.327 0 50 BDAA c1cc(Cc2noc([C@@H]3C[C@@]34CCOC4)n2)no1 329586656 MOWVVOBUKYIPQF-JOYOIKCWSA-N 247.254 1.542 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@@H](F)[C@@H](CN)C1 72267109 XGPKBQDMQMWFFR-DTWKUNHWSA-N 232.299 1.540 0 50 BDAA CC(C)c1nn(C)c(N)c1Br 73632026 VICUDKULEKQWAH-UHFFFAOYSA-N 218.098 1.888 0 50 BDAA CCCN1C(=O)NC(=O)[C@@H]1c1ccccc1 44124412 XFJUEGMDQNYMIB-JTQLQIEISA-N 218.256 1.690 0 50 BDAA Cc1cscc1C(=O)N1[C@@H](C)CNC[C@H]1C 86816321 FNZGUQHOFQBEHQ-AOOOYVTPSA-N 238.356 1.879 0 50 BDAA COC(=O)Cc1cc(=O)[nH]c2ccc(C)cc12 144473020 KTKGJEUABUABNC-UHFFFAOYSA-N 231.251 1.552 0 50 BDAA COC(=O)C1CC(NC2CCCCC2)C1 725376426 ACDASSCXHUIHAV-UHFFFAOYSA-N 211.305 1.860 0 50 BDAA O=Cc1c(Cl)cncc1N1CC[C@@H]1C(=O)O 725345802 ZTOHAZJBTXPPKW-MRVPVSSYSA-N 240.646 1.211 0 50 BDAA COCCC(=O)N1CCC[C@H](CCOC)C1 584893079 HDJWDBJIYFLDJV-LLVKDONJSA-N 229.320 1.298 0 50 BDAA Cn1ccnc1CN1C[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1 71760477 IEOKCXSHFQZSLI-MPZDIEGVSA-N 231.343 1.898 0 50 BDAA C[C@H](Nc1cnccn1)[C@H](O)Cc1ccccc1 301799038 VJGIKYYZCWFDCW-WCQYABFASA-N 243.310 1.881 0 50 BDAA CO[C@@]1(C(=O)Nc2ncc(C)s2)CCOC1 276515142 ULDSTGWQDGBMOA-JTQLQIEISA-N 242.300 1.196 0 50 BDAA COCCCCC(=O)Nc1cnns1 170603819 UPIPRKFJYWEZBW-UHFFFAOYSA-N 215.278 1.293 0 50 BDAA Cc1nc(=N)c(COc2ccccc2)cn1C 1078366356 BTLUJFFOKNLMLX-UHFFFAOYSA-N 229.283 1.787 0 50 BDAA COCC1(CNc2nccnc2OC)CCC1 686301560 XTAKUZPRHRFSMN-UHFFFAOYSA-N 237.303 1.714 0 50 BDAA c1cc(CN[C@H]2CCCN3CCCC[C@@H]23)n[nH]1 655855158 DBESMMQDQGOTIH-STQMWFEESA-N 234.347 1.516 0 50 BDAA CCc1nnc(NC[C@@H]2CCCCCN2)o1 95354849 LKVAHJHLQOEIHI-VIFPVBQESA-N 224.308 1.576 0 50 BDAA Fc1cc(N[C@H]2CCn3nccc3C2)ncn1 1615571516 KDLANAQVSKSPRN-QMMMGPOBSA-N 233.250 1.239 0 50 BDAA O=C(O)/C=C/C(=O)Nc1cccc(F)c1 72326 FJNNPZCSFCJFME-SNAWJCMRSA-N 209.176 1.405 0 50 BDAA O=C(O)c1ccc(Oc2ncccn2)cc1 168162 UCMUIXMNKTUUEV-UHFFFAOYSA-N 216.196 1.967 0 50 BDAA in-vitro C=CC(=O)N[C@@H]1CCC[C@H]1Cc1cc(C)nn1C 1615563948 ZZMRJYQMMOAFLS-WCQYABFASA-N 247.342 1.742 0 50 BDAA CC(C)(C)OC(=O)c1cnc(C(=O)O)cn1 115046514 MUKRDMBDOQOSSD-UHFFFAOYSA-N 224.216 1.130 0 50 BDAA in-vitro Nc1c(OC(F)(F)F)cccc1C(=O)O 13352595 BQPQFVVEWXYRMH-UHFFFAOYSA-N 221.134 1.866 0 50 BDAA in-vitro COCCNC(=O)c1ccc(-n2cccc2)cc1 17321510 CLOREORURGJYMT-UHFFFAOYSA-N 244.294 1.854 0 50 BDAA CCC[C@H](C)C(=O)NCCCn1ccnc1 12660804 OAGIWDCNZQQSAS-NSHDSACASA-N 223.320 1.826 0 50 BDAA biogenic O=C(O)CS(=O)(=O)Cc1ccc(Cl)cc1 1732152 YYXBXAYHHCTPEF-UHFFFAOYSA-N 248.687 1.339 0 50 BDAA in-vitro OCc1cn2c(C(F)(F)F)cccc2n1 258644321 WXULEPHGQQWMAZ-UHFFFAOYSA-N 216.162 1.845 0 50 BDAA O=C(O)C1(Cc2ccccc2)CCNCC1 34928843 JRXWHKZHPSGMAX-UHFFFAOYSA-N 219.284 1.684 0 50 BDAA in-vitro C[C@@H]1O[C@H](C)C[C@@H]1N[C@@H]1CCC[C@@]1(C)C(=O)O 901732861 NQAGFLMTTVKKQJ-VFZGUZRASA-N 241.331 1.785 0 50 BDAA CC(=O)N1CCP(=O)(c2ccccc2)CC1 1875288844 GFYMKCSOHOYSIJ-UHFFFAOYSA-N 237.239 1.537 0 50 BDAA C=CC(=O)NCC(C)(C)C1=CCOCC1 1875368045 LKABKDSFVVGFBY-UHFFFAOYSA-N 209.289 1.662 0 50 BDAA CC(C)CN(CC(=N)O)C[C@H]1CCCOC1 330653504 JOPSUTPEHCTJNA-LLVKDONJSA-N 228.336 1.906 0 50 BDAA CC1(C(=O)NCc2ccc(C(=O)O)o2)CC1 336654885 KMCAHBLHBMHSCK-UHFFFAOYSA-N 223.228 1.394 0 50 BDAA CN(Cc1cc[nH]n1)C[C@H]1CCc2nccn2C1 681915101 SELLYHRVQQMRAA-LLVKDONJSA-N 245.330 1.301 0 50 BDAA COc1ccc2[nH]c(C)c(CCN)c2c1 140722 TYAPSMFCSAKSOR-UHFFFAOYSA-N 204.273 1.986 0 50 BDAA CC[C@@H](CO)NC(=O)c1ccc(OC)cc1 408586 BVPWWMVFLPXYGD-JTQLQIEISA-N 223.272 1.196 0 50 BDAA COc1cc(-c2ccc(=N)[nH]c2)c(=N)[nH]c1C 2356141522 FRYKMDCTASADFY-UHFFFAOYSA-N 230.271 1.286 0 50 BDAA CNC(=O)C(=O)Nc1cccc2ccccc12 2497306 VTUWNEGSSWTSPI-UHFFFAOYSA-N 228.251 1.524 0 50 BDAA Cc1nn(CCO)cc1-c1ocnc1CC1CC1 2356170009 QPBAGTBNDKITMJ-UHFFFAOYSA-N 247.298 1.791 0 50 BDAA CCCN[C@H]1CCc2nc(N)sc2C1 3781664 FASDKYOPVNHBLU-ZETCQYMHSA-N 211.334 1.582 0 50 BDAA biogenic,fda CCc1cc(C(=O)N2CCOCC2)c(N)s1 100151189 ZIHSDPZUYNXHTO-UHFFFAOYSA-N 240.328 1.365 0 50 BDAA c1cc2c(cc1-n1cnnc1)N1CCN=C1S2 65461831 MJOCYNMHQUOAQL-UHFFFAOYSA-N 243.295 1.549 0 50 BDAA O=C(NC1CC1)c1ccc(F)c(F)c1F 17070357 IMSVYMFJABHMJY-UHFFFAOYSA-N 215.174 1.996 0 50 BDAA O=C(O)[C@H]1CC(=O)N(c2cc(F)cc(F)c2)C1 21952452 RONDSKCEXBOFNY-LURJTMIESA-N 241.193 1.402 0 50 BDAA CCCNC(=O)c1c(C)c2ccccc2[nH]c1=O 170624559 WOOZUWOJTQDTSL-UHFFFAOYSA-N 244.294 1.976 0 50 BDAA C[C@H](c1ccccc1F)S(C)(=O)=O 129488153 DSXUBEUCCGPDOZ-SSDOTTSWSA-N 202.250 1.931 0 50 BDAA O=C(O)[C@H]1CS[C@@H](CCc2ccccc2)N1 252557 OFMACPNNROAUSV-MNOVXSKESA-N 237.324 1.735 0 50 BDAA O=P(O)(O)CCCc1ccccc1 34768564 KAHDGZROTZTIJZ-UHFFFAOYSA-N 200.174 1.797 0 50 BDAA FC[C@@H]1CN(Cc2cccs2)CCO1 334831462 ZIPGJUBMPNVVGS-SECBINFHSA-N 215.293 1.918 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@H]2CC[C@H]1CNC2 72109529 UHWAZPYFRBULMP-ZJUUUORDSA-N 226.320 1.605 0 50 BDAA O=C(N[C@@H]1C[C@H]1c1ccco1)N1CC(F)C1 335639422 LYYAKFQTQOCWSJ-RKDXNWHRSA-N 224.235 1.499 0 50 BDAA O=C(O)[C@@H]1C[C@H]2CCCC[C@H]2N1c1ncccn1 238851177 FRLOYHRLDJWDJX-MXWKQRLJSA-N 247.298 1.699 0 50 BDAA in-vitro COCCOc1c(F)cc(CN)cc1F 86894504 IGVARLNMBGHDGH-UHFFFAOYSA-N 217.215 1.449 0 50 BDAA N[C@@H](Cc1cc(F)c(Cl)c(F)c1)C(=O)O 96029416 DAAWRQXSPDLJGK-ZETCQYMHSA-N 235.617 1.573 0 50 BDAA Cn1nccc1-c1nc(N2CCCCC2)n(C)n1 426512178 OIJRIZKCVOQLEO-UHFFFAOYSA-N 246.318 1.206 0 50 BDAA Cn1nccc1-c1ccc2ncn(C)c2c1 2325820569 BTVSTFLKBGNVGM-UHFFFAOYSA-N 212.256 1.974 0 50 BDAA Cc1c(Br)cn(C)c(=O)c1N 146454380 ZRVHTJPIAINBHG-UHFFFAOYSA-N 217.066 1.038 0 50 BDAA Nc1cc(CC(=O)O)ccc1NC1CC1 675068123 TVHURKXEJBYGSA-UHFFFAOYSA-N 206.245 1.470 0 50 BDAA COC(=O)c1cc2ccc(Cl)cn2n1 67173988 SJCQUGSREGREKK-UHFFFAOYSA-N 210.620 1.774 0 50 BDAA in-vitro CCSCCNC(=O)CN1CCCCCC1 952861237 YMCAMYVMNQFDMO-UHFFFAOYSA-N 244.404 1.732 0 50 BDAA Nc1cc(Br)c(F)cc1C(=O)O 97447181 ACAXDURFMBWUGX-UHFFFAOYSA-N 234.024 1.869 0 50 BDAA in-vitro CCCNCCNC(=O)[C@@H]1C[C@H]1C1CC1 170053066 RSZFGIRZCKWPBF-WDEREUQCSA-N 210.321 1.148 0 50 BDAA Cc1ccc(S(=O)(=O)C[C@@H](C)O)c(C)c1 192389222 XADIAYHVWXVJAJ-SNVBAGLBSA-N 228.313 1.458 0 50 BDAA Cn1cncc1CN1CCC2(CCOCC2)CC1 215512956 WBYPVPGNTZLNCC-UHFFFAOYSA-N 249.358 1.813 0 50 BDAA C[C@@H](Cn1ccnc1-c1ncc[nH]1)N1CCCC1 1875249904 JDEDJXIXLUDQNT-NSHDSACASA-N 245.330 1.758 0 50 BDAA COc1cc2c(=O)[nH]cnc2cc1Cl 238400891 WXKMNWBPCZFSST-UHFFFAOYSA-N 210.620 1.585 0 50 BDAA in-vitro C[C@H](CCO)NC(=O)c1c(O)cccc1F 131427089 OLIVWOGHBGNEDC-SSDOTTSWSA-N 227.235 1.032 0 50 BDAA c1ccc(COCCN2CCNCC2)cc1 21986921 GMPKQJAYGPIGIX-UHFFFAOYSA-N 220.316 1.108 0 50 BDAA in-vitro Cc1cnc(C(=O)N(C)C(C)(C)C(N)=O)c(C)c1 820922837 CSVKNFVHOUMIID-UHFFFAOYSA-N 249.314 1.034 0 50 BDAA O=C1NC(=O)/C(=C\c2ccncc2)S1 1269289 SNBCHQYHZKXQQY-FNORWQNLSA-N 206.226 1.406 0 50 BDAA C[C@H](Cn1cccn1)NC[C@H]1CCCC[C@@H]1O 122681496 XOMCCNFVZYDPGH-UPJWGTAASA-N 237.347 1.412 0 50 BDAA O=C(c1ccns1)N1CC(c2ccncc2)C1 1857689317 AKYUCFQFWUFGGV-UHFFFAOYSA-N 245.307 1.778 0 50 BDAA O=S1(=O)c2ccccc2C(O)c2ccccc21 16511993 WZGGHJXZYQKKSV-UHFFFAOYSA-N 246.287 1.915 0 50 BDAA COC(=O)c1cncc(Br)c1 77849 AAJZXPWBILCHAW-UHFFFAOYSA-N 216.034 1.631 0 50 BDAA in-vitro Nc1ccc(Cl)cc1S(=O)(=O)O 2041007 ZCGVPUAAMCMLTM-UHFFFAOYSA-N 207.638 1.169 0 50 BDAA in-vitro CNC(=O)[C@@H](C)Oc1cccc(C)c1C 32741582 JHLMRIRRJMPNLQ-SNVBAGLBSA-N 207.273 1.817 0 50 BDAA C=CC(=O)N[C@H]1Cc2cccc(OC)c2C1 888098425 FOXIEGLFCPQWAY-JTQLQIEISA-N 217.268 1.465 0 50 BDAA Cc1ccc(OCC(=O)N2CC[C@@H](N)C2)cc1C 237694416 IHBIMYHIRLLYPM-GFCCVEGCSA-N 248.326 1.242 0 50 BDAA CCc1nc(CN(C)Cc2ccon2)no1 265834803 VAUBOWBDSWERSE-UHFFFAOYSA-N 222.248 1.252 0 50 BDAA c1cc(CN2CCOCC23CCC3)on1 335832228 NQZMHLXHXLFFIK-UHFFFAOYSA-N 208.261 1.430 0 50 BDAA CCC(=O)Nc1nc2nc(C(C)C)cc(O)n2n1 10013897 DZPKAXQVQZCOFW-UHFFFAOYSA-N 249.274 1.302 0 50 BDAA O=C(N1CCC2(CC2)C1)C1(c2cc[nH]n2)CCC1 2325806472 YAFWUYQHXYLIIJ-UHFFFAOYSA-N 245.326 1.844 0 50 BDAA C=CC(=O)N1CCC[C@@H](c2ccnn2C)CC1 2325898984 HRAWCGPTWPSRGC-LLVKDONJSA-N 233.315 1.702 0 50 BDAA COC(=O)c1ccc(NC(C)=O)cc1O 36681 LCXHOHRQXZMSQN-UHFFFAOYSA-N 209.201 1.137 0 50 BDAA in-vitro Cc1ccc(NC(=O)CSC(N)=O)cc1 192962 AMFKAPYZBVUXHC-UHFFFAOYSA-N 224.285 1.745 0 50 BDAA O=C1C[C@H](n2ccnc2)C(=O)N1c1ccccc1 338735 AJXUXHFJNATWOH-NSHDSACASA-N 241.250 1.388 0 50 BDAA CC(C)(C)C(=O)N[C@@H](CO)c1ccccc1 408618 HSPDUBTTXOIHDK-NSHDSACASA-N 221.300 1.882 0 50 BDAA COCC(=O)Nc1ccccc1NC(C)=O 458237 NOCMGUNWJJIIED-UHFFFAOYSA-N 222.244 1.230 0 50 BDAA NC(=O)c1ccc(-c2ccccc2)cc1C(N)=O 2774117 YCQHAWRVYUMENW-UHFFFAOYSA-N 240.262 1.551 0 50 BDAA CC[C@@H](C)NC(=O)C(=O)Nc1ccccc1F 2847168 JSKQZADSGYLZJQ-MRVPVSSYSA-N 238.262 1.679 0 50 BDAA C[C@H]1Nc2ccc(Cl)cc2S(=O)(=O)N1 3800839 VZRNTCHTJRLTMU-YFKPBYRVSA-N 232.692 1.390 0 50 BDAA investigational O=C(O)CSCC(=O)Nc1ccccc1F 3887889 QTUAYANJBVLYAG-UHFFFAOYSA-N 243.259 1.582 0 50 BDAA O=C(Nc1cccc(F)c1)[C@H]1CCCO1 6224972 DRRFRRYBYCKWLQ-SNVBAGLBSA-N 209.220 1.943 0 50 BDAA CON(C)C(=O)c1ccc(C)nc1Cl 114701470 WNJDFRRDHMIHNO-UHFFFAOYSA-N 214.652 1.677 0 50 BDAA OCc1ccc(CN2C[C@@H](F)C[C@H]2CO)cc1 346430215 WZUXGDUHRPSNCS-STQMWFEESA-N 239.290 1.084 0 50 BDAA COC(=O)c1cc([C@H]2CCCN2)ccc1OC 26470151 AXDIHIAKNYUVPD-LLVKDONJSA-N 235.283 1.906 0 50 BDAA Fc1ccc(CN2CCNCC2)c(F)c1 22942241 GGARUFCQRZCXHK-UHFFFAOYSA-N 212.243 1.370 0 50 BDAA Cc1nsc(N[C@@H]2CCN3CCC[C@H]3C2)n1 252517544 LCQJZTOZBSFLBE-ZJUUUORDSA-N 238.360 1.885 0 50 BDAA COc1ccc(OCn2ccc(C(=O)O)n2)cc1 2526617 HQBMTAYRTYFIIQ-UHFFFAOYSA-N 248.238 1.626 0 50 BDAA in-vitro CC(C)c1nnc(NC(=O)[C@H](C)n2cccc2)[nH]1 128000241 LLJIKEHWLCGGSJ-VIFPVBQESA-N 247.302 1.929 0 50 BDAA CCCC[C@@H](N)C(=O)N1CCC[C@H](OC)C1 154416539 PGEXQASYADFSLS-WDEREUQCSA-N 228.336 1.141 0 50 BDAA COC(=O)Cc1ccc2oc(N)nc2c1 211912223 FHYODUGTTUJMCO-UHFFFAOYSA-N 206.201 1.126 0 50 BDAA CC(C)(C)OC(=O)N1CCC2(CC1)C[C@@H]2N 76675078 QZRDFJCRLZNCPN-VIFPVBQESA-N 226.320 1.735 0 50 BDAA COC(=O)CSc1ccccc1OC 41030362 HZTOPQWHMZUPHP-UHFFFAOYSA-N 212.270 1.960 0 50 BDAA C[C@@H]1C[C@H](c2cccc(F)c2)N(C(=O)CN)C1 237357041 ZJTOIHUYCZTUFV-BXKDBHETSA-N 236.290 1.694 0 50 BDAA Cc1cc(C(=O)NCCC[C@@H]2CCOC2)[nH]n1 71415703 NHPCDPOTOXTFEJ-SNVBAGLBSA-N 237.303 1.265 0 50 BDAA CN1CCC[C@@H]1C(=O)N1CCC=C(F)C1 334606396 RMWVOHVGPGUFPD-SNVBAGLBSA-N 212.268 1.166 0 50 BDAA C[C@H](Cc1ccc2c(c1)OCO2)C(N)=O 146569656 WJHISTBMGKCBDJ-SSDOTTSWSA-N 207.229 1.079 0 50 BDAA in-vitro NC(=O)COc1cccc(-c2ccncc2)c1 231443299 WKNGKBIWDPCABW-UHFFFAOYSA-N 228.251 1.613 0 50 BDAA CCOC(=O)[C@H]1CCCN(C2=NCCS2)C1 95952801 HFSHDWYGPBZXQE-VIFPVBQESA-N 242.344 1.364 0 50 BDAA COC(=O)c1cncc(N2CCCC2)c1 238418751 TXUILKSNLPEUAG-UHFFFAOYSA-N 206.245 1.468 0 50 BDAA Cn1c(Br)cc2cnc(N)nc21 238527891 UUJPIMIBKTXJLU-UHFFFAOYSA-N 227.065 1.313 0 50 BDAA O=C(O)c1cccc(F)c1-c1ncccn1 116596151 NWDXVJNAXAQTFY-UHFFFAOYSA-N 218.187 1.981 0 50 BDAA NS(=O)(=O)c1c(F)cc(Cl)cc1Cl 263622985 CQMWFDKXMVWSEE-UHFFFAOYSA-N 244.074 1.780 0 50 BDAA CN1C[C@@H]2CCC[C@H]1CN(Cc1cncn1C)C2 670472602 LNNAMHXFLDJLPC-STQMWFEESA-N 248.374 1.336 0 50 BDAA Cc1cnc(CN(C)CCC2(O)CCCC2)[nH]1 670437496 KPHSQOWAABPZBN-UHFFFAOYSA-N 237.347 1.845 0 50 BDAA Cc1cc2c[nH]nc2cc1[C@@H]1CC[C@@H](N)CN1 757207375 AGXTVAYSGVYUNB-PWSUYJOCSA-N 230.315 1.623 0 50 BDAA COC(=O)c1ccnc(Br)c1F 47202512 YEXYVWRWNOFYPQ-UHFFFAOYSA-N 234.024 1.770 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1CCNC2 49584836 IDJDDPDWYRVJPF-ZJUUUORDSA-N 226.320 1.748 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2C[C@@]2(CO)C1 91305034 BTWDGFQQIGGAPU-KCJUWKMLSA-N 213.277 1.236 0 50 BDAA in-vitro CNc1ccnc(N2C[C@H](C)[C@@](O)(C3CC3)C2)n1 1565509267 GDOXTJWQXXQHAG-TVQRCGJNSA-N 248.330 1.116 0 50 BDAA C=CC(=O)NC[C@@H]1CCN1Cc1ccccc1 716202027 WUOAATRSMQAJKM-ZDUSSCGKSA-N 230.311 1.563 0 50 BDAA CC[C@H](NC(=O)C1(O)CC1)C1CCCCC1 1615056185 HTDLAJLMPDEWFP-NSHDSACASA-N 225.332 1.986 0 50 BDAA CCc1ocnc1C(=O)NC1(CO)CC=CC1 1857688275 ZXBLRBRZAQSZRA-UHFFFAOYSA-N 236.271 1.048 0 50 BDAA Cc1ccc(-c2n[nH]c(=S)n2N)cc1 58202 MXONMXJEHNDQPJ-UHFFFAOYSA-N 206.274 1.630 0 50 BDAA in-vitro CC[C@H](CC(F)(F)F)NC(=O)c1cc[nH]n1 330864326 NCPQERRAJNMVTL-ZCFIWIBFSA-N 235.209 1.871 0 50 BDAA CC1(C)[C@@H](NC(=O)C2(CF)CCC2)C[C@H]1O 335504304 UIFGWAAKHAEYKJ-DTWKUNHWSA-N 229.295 1.402 0 50 BDAA Cc1cc(N)nn1Cc1ccccc1F 2537746 MHUPNZMCYJMVIC-UHFFFAOYSA-N 205.236 1.961 0 50 BDAA in-vitro COCCCNC(=O)[C@@H](C)Oc1ccccc1 2739457 XVOXZSRKVIKZBZ-LLVKDONJSA-N 237.299 1.607 0 50 BDAA CN(C)C[C@H]1CCN(Cc2ccoc2)C[C@@H]1O 1565513971 JQLSVCIXXKSYJF-OLZOCXBDSA-N 238.331 1.024 0 50 BDAA CCC[C@@H](C)C(=O)NCCCn1ccnc1 12660802 OAGIWDCNZQQSAS-LLVKDONJSA-N 223.320 1.826 0 50 BDAA biogenic Cc1cccc(C[C@@H]2SC(=N)NC2=O)c1 18209160 ZPMWRTDGIZIJSQ-VIFPVBQESA-N 220.297 1.704 0 50 BDAA Cc1ccc(NC(=O)CN2CCOCC2)cc1 19204038 ASGIOANCBWOVCU-UHFFFAOYSA-N 234.299 1.266 0 50 BDAA CS(=O)(=O)c1ccc(C=O)c(Cl)c1 154167 FSZMGEPPBLUUFS-UHFFFAOYSA-N 218.661 1.556 0 50 BDAA in-vitro CC(=O)N[C@H](CC(=O)O)c1ccccc1 189730 HTWAFOFDKZAKQP-SNVBAGLBSA-N 207.229 1.339 0 50 BDAA in-vitro CCc1cc(C(=O)N(CC)[C@H](C)C(=O)O)no1 902045190 COJWJBKWSJNVSX-SSDOTTSWSA-N 240.259 1.172 0 50 BDAA NCC(F)(F)Oc1ccc(C(=O)O)cc1 1857783616 CSODTOZJYYNBIR-UHFFFAOYSA-N 217.171 1.315 0 50 BDAA CCc1nn(C)cc1CN1CC(OC(C)C)C1 874435443 SOTBKIAJSXUYAW-UHFFFAOYSA-N 237.347 1.592 0 50 BDAA O=C(NOCc1cccnc1)[C@@H]1C[C@H]2C[C@@H]2CO1 1875306504 ISKQKHQTVGUHGM-UTUOFQBUSA-N 248.282 1.054 0 50 BDAA CN(CCC(=O)NC(C)(C)C)Cc1ccon1 252483967 FLMIODCBPRSVDR-UHFFFAOYSA-N 239.319 1.411 0 50 BDAA NC(=O)c1cc(C(=O)c2ccccc2)c[nH]1 170485 XQAPLOZSRLYHGQ-UHFFFAOYSA-N 214.224 1.345 0 50 BDAA O[C@@H]1CCCN(Cc2ccc(F)cc2F)C1 201455 CLFSIJUHZPXSJS-LLVKDONJSA-N 227.254 1.922 0 50 BDAA CC[C@@H]1C(=O)NC(=O)N(c2ccccc2)C1=O 438551 IEZTZCXBBTUQMD-SECBINFHSA-N 232.239 1.296 0 50 BDAA O=c1[nH]c(=O)n(Cc2ccccc2)cc1Cl 439504 AEQYCKQZBJGEAO-UHFFFAOYSA-N 236.658 1.238 0 50 BDAA CN(C)C(=O)c1cc(F)c(F)c(F)c1F 451428 DOVDTYSRSMBZJO-UHFFFAOYSA-N 221.153 1.945 0 50 BDAA O=c1[nH]c2cccnc2n1-c1ccccc1 786526 LPMPUKCRDPBSSH-UHFFFAOYSA-N 211.224 1.714 0 50 BDAA O=C(O)[C@@H](O)COc1cccc2ccccc12 2568239 CFQFHRDQYGTGFA-NSHDSACASA-N 232.235 1.664 0 50 BDAA CC1(C)C[C@]2(CCO1)OC(=O)C[C@H]2C(N)=S 4006854 ZMYVZZBEBZCIJG-CPCISQLKSA-N 243.328 1.163 0 50 BDAA biogenic COc1ccc(OC)c(C2=CCC(=O)O2)c1 6230051 DYEWFAGEQWDYOR-UHFFFAOYSA-N 220.224 1.992 0 50 BDAA C[C@@H](C(N)=O)N1CC[C@@H](c2ccccc2)C1 224283309 XMHIECMZJPJPCQ-CMPLNLGQSA-N 218.300 1.350 0 50 BDAA CCOC(=O)COc1cc(F)cc(F)c1 54931865 HWDQNYPTCSTHBX-UHFFFAOYSA-N 216.183 1.907 0 50 BDAA C[C@@H](CCc1ccc(O)cc1)N1CCN(C)CC1 23282683 YPBVKSNDTQVWRI-ZDUSSCGKSA-N 248.370 1.961 0 50 BDAA O=C1CCCC[C@H]1[C@]1(O)C(=O)Nc2ccccc21 75319 VWHKAOILSLADJS-YGRLFVJLSA-N 245.278 1.586 0 50 BDAA biogenic CON(C)C(=O)CCCC(=O)OC(C)(C)C 38953469 AHBXDGDLFNAYOZ-UHFFFAOYSA-N 231.292 1.518 0 50 BDAA COC(=O)c1ccc(NC(=O)C(F)(F)F)nc1 71564453 AHGZZAKBGBLODE-UHFFFAOYSA-N 248.160 1.369 0 50 BDAA Cn1nncc1CN1CC(C)(C)[C@@H]2CCC[C@@H]21 334233209 NZGKBZITHKUYCC-NEPJUHHUSA-N 234.347 1.826 0 50 BDAA C[C@H]1C[C@@H](NC(=O)N2CCC=C(F)C2)CO1 335349101 DVVBDFPIOPZVFF-WCBMZHEXSA-N 228.267 1.433 0 50 BDAA NCc1noc(-c2ccc(C(F)(F)F)cn2)n1 44154442 OJTVTAZFGCAYFC-UHFFFAOYSA-N 244.176 1.609 0 50 BDAA COC(=O)c1cc2c(C)nc(C)cn2n1 228893336 IFWYTEMBXZVCPE-UHFFFAOYSA-N 205.217 1.133 0 50 BDAA CCOCC(=O)N(CC)c1cccnc1C 240744106 HUOQHVWOOAHBGH-UHFFFAOYSA-N 222.288 1.779 0 50 BDAA NC(=O)c1c(F)cccc1-c1cccnc1 47212892 KZXOVNZFPCSZAY-UHFFFAOYSA-N 216.215 1.987 0 50 BDAA CCn1nccc1-c1ccc(F)c(C(N)=O)c1 426574823 GKYGUWNTCAXPQH-UHFFFAOYSA-N 233.246 1.808 0 50 BDAA C[C@H]1CO[C@H](c2ccccc2)CN1CC(=O)O 265289673 ZDAVURGEUUEMDE-JQWIXIFHSA-N 235.283 1.533 0 50 BDAA CCc1nnc(CNC(=O)[C@H]2CC2(C)C)s1 290488079 RQFOGNHWBCAMSQ-SSDOTTSWSA-N 239.344 1.763 0 50 BDAA Cc1ccn(C[C@H](O)C(C)(C)CN(C)C)n1 96027620 DWLDAVKVSDOPBS-NSHDSACASA-N 225.336 1.140 0 50 BDAA CCn1cc(OCc2nccs2)cn1 162091563 ZAKULHQXUMJYKQ-UHFFFAOYSA-N 209.274 1.939 0 50 BDAA Cc1nnc(N(C)C(=O)C[C@H]2CCCO2)s1 291898943 QAPJKUGBHJHZJR-MRVPVSSYSA-N 241.316 1.378 0 50 BDAA Fc1cccc(-n2cnnc2[C@H]2CCNC2)c1 216674824 OHQRVGSLTOGDMJ-VIFPVBQESA-N 232.262 1.483 0 50 BDAA Oc1nncc(N2CCCC2)c1C1=CCNCC1 534636271 XOQLFWKGQMRMNU-UHFFFAOYSA-N 246.314 1.159 0 50 BDAA CCS(=O)(=O)NCc1cc(C(C)C)on1 534635216 DZFXHTSOIDJOHO-UHFFFAOYSA-N 232.305 1.237 0 50 BDAA COc1cnc(C=O)cc1Br 238403031 SCYPFTAGSZDCOG-UHFFFAOYSA-N 216.034 1.665 0 50 BDAA CCOC(=O)c1ccnc(-n2cccn2)c1 156985814 YVPMTOQTJYLYNH-UHFFFAOYSA-N 217.228 1.444 0 50 BDAA COCc1nnc(NCCc2cccs2)o1 863980554 LJHNWUPPQJGQKG-UHFFFAOYSA-N 239.300 1.932 0 50 BDAA NC(=O)c1cc(O)cc(Br)c1 85472224 OAOJIWRUZXJSJL-UHFFFAOYSA-N 216.034 1.254 0 50 BDAA in-vitro CCOCCn1ccnc1C(=O)c1cccnc1 170608979 GBAXVFIVWRBJFS-UHFFFAOYSA-N 245.282 1.546 0 50 BDAA Cc1nc(C)n(C[C@H](O)CC(F)(F)F)n1 189398563 WBYLBGGMPKHSSV-SSDOTTSWSA-N 223.198 1.208 0 50 BDAA CCOCCN[C@@H]1CC[C@H](c2ccnn2C)C1 1615054601 MNZBPSDTQCCYIQ-NWDGAFQWSA-N 237.347 1.682 0 50 BDAA C1CCC2(C1)N[N@]2CC[N@@]1NC12CCCC2 1857666344 PZLIYTYXTVDFIK-HZPDHXFCSA-N 222.336 1.167 0 50 BDAA CNC[C@@H](O)COc1ccc(C)cc1C 333717 CCXZHDCWFJMQSJ-LLVKDONJSA-N 209.289 1.263 0 50 BDAA in-vitro CCNC(=O)[C@@H]1CCN(c2ccnc(C)c2)C1 1704313698 NOHFQCSVBGVHDI-LLVKDONJSA-N 233.315 1.352 0 50 BDAA COC(=O)c1ccc(Cl)n2ccnc12 216710167 DMIMPNDUQAKQAW-UHFFFAOYSA-N 210.620 1.774 0 50 BDAA in-vitro C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C(=O)O 2577464 IPLCSDCAWNDONJ-HTQZYQBOSA-N 229.276 1.574 0 50 BDAA in-vitro COc1ccc(-c2cc(N)on2)cc1OC 3704634 QTIGIPATKBAYQN-UHFFFAOYSA-N 220.228 1.941 0 50 BDAA in-vitro CC(C)[C@H](C)N(C(=O)[C@H]1C[C@H]1C(=O)O)C1CC1 242273494 YDDICTCWMBQXHC-INTQDDNPSA-N 239.315 1.743 0 50 BDAA CNCC1(N2CCOCC2)CCCCC1 23093477 NYEQGTYSDSKVFR-UHFFFAOYSA-N 212.337 1.241 0 50 BDAA in-vitro Cc1ccnc(Cn2cc(C3CC3)nn2)n1 853738794 ZMOXPYTZNUEVNV-UHFFFAOYSA-N 215.260 1.302 0 50 BDAA CC1(N)CCN(Cc2ccccc2)CC1 35570350 YDQYORVMGACBMI-UHFFFAOYSA-N 204.317 2.000 0 50 BDAA in-vitro CNC(=O)COc1ccc(Br)cc1 5171879 GOGDOCGPOHQRHN-UHFFFAOYSA-N 244.088 1.574 0 50 BDAA CC(=O)N1C(=O)OC[C@H]1c1ccccc1 16125064 XALZBROPIGPSAQ-JTQLQIEISA-N 205.213 1.726 0 50 BDAA C[C@H]1CO[C@@H](C(=O)O)CN1C(=O)OC(C)(C)C 208737297 MTVXSGMUDRWQHZ-JGVFFNPUSA-N 245.275 1.095 0 50 BDAA Cc1cc(C(=O)O)n(-c2ccccc2)n1 732355 CLWQEWCCJFUHNV-UHFFFAOYSA-N 202.213 1.879 0 50 BDAA in-vitro CC(C)[C@@H]1NC(=S)N(c2ccccc2)C1=O 5761408 HEIKHJHSVLQGGN-JTQLQIEISA-N 234.324 1.932 0 50 BDAA in-vitro O=C(N[C@@H]1C[C@H]1C1CC1)c1cnn2cccnc12 567826078 ZNOQLLNRRFEIOR-GXSJLCMTSA-N 242.282 1.258 0 50 BDAA CC(C)(C)OC(=O)C[C@H](N)C(=O)OC(C)(C)C 19943544 FNCGNFXGKHSMKJ-QMMMGPOBSA-N 245.319 1.387 0 50 BDAA in-vitro O=C1[C@@H]2CCCCCN2C(=O)N1c1cccnn1 900200779 JCXSQUDDWVEAAF-VIFPVBQESA-N 246.270 1.188 0 50 BDAA C=CC(=O)N(C)Cc1nc2ccccc2o1 863971274 MPMNDUNJSHUTQN-UHFFFAOYSA-N 216.240 1.972 0 50 BDAA O=C1Cc2c(Br)ccnc2N1 40448443 CVHDUJPKUBAWBD-UHFFFAOYSA-N 213.034 1.339 0 50 BDAA in-vitro CCN(CCn1ccnc1)Cc1ccncc1 267905036 MNDLSPAEHMRFGO-UHFFFAOYSA-N 230.315 1.800 0 50 BDAA CCOc1cc(N2CCC[C@](C)(O)C2)ncn1 185654462 TVFJSVQZDWOGLZ-LBPRGKRZSA-N 237.303 1.227 0 50 BDAA CNC(=O)CCN(C)Cc1ccc(C(C)=O)cc1 67966690 DDHRNUNJIVBFMZ-UHFFFAOYSA-N 248.326 1.457 0 50 BDAA COc1cccc([C@H]2N[C@@H](C(=O)O)CS2)c1 40415 TVACMXQCMBZPME-ZJUUUORDSA-N 239.296 1.483 0 50 BDAA O[C@@H]1CCCN(Cc2ccc3c(c2)OCO3)C1 200502 AYJFLNCWHDQEIU-LLVKDONJSA-N 235.283 1.372 0 50 BDAA CCOc1ccc([C@H]2CNC(=O)C2)cc1 235407 VOEPJKKJSUDUAH-SNVBAGLBSA-N 205.257 1.689 0 50 BDAA O=C(O)CCC(=O)Nc1ccc(F)c(F)c1 395804 MJCZEAWBXJPFAJ-UHFFFAOYSA-N 229.182 1.768 0 50 BDAA CC(=O)OCn1c(=O)sc2ccccc21 407625 VRHGHLKLRKYGTM-UHFFFAOYSA-N 223.253 1.584 0 50 BDAA CN1C(=O)CSc2ccc(C(=O)O)cc21 1386944 JHMLWQWKVSDFLZ-UHFFFAOYSA-N 223.253 1.453 0 50 BDAA COC(=O)CNC(=O)CSc1ccccc1 4336719 BKKZXTGRXCZWKN-UHFFFAOYSA-N 239.296 1.068 0 50 BDAA CC(=O)c1nc(C(C)=O)n([C@H]2CCCCO2)n1 6363689 BPHDGAIXUMOZRD-SECBINFHSA-N 237.259 1.382 0 50 BDAA CC(C)=CC(=O)NC(=S)NNc1ccccc1 6692448 JPXZDMOMVWITAH-UHFFFAOYSA-N 249.339 1.970 0 50 BDAA C(CN1CCOCC1)N[C@@H]1C[C@H]2CC[C@H]1C2 101631668 OMPIQMHVMCZJSO-RWMBFGLXSA-N 224.348 1.097 0 50 BDAA CC1(C)CNC(=O)c2nc([C@H]3CCCO3)[nH]c2C1 65508004 VTDGMGUKOHSHJG-SECBINFHSA-N 249.314 1.573 0 50 BDAA O=C(O)c1cc(/N=N/c2nnn[nH]2)ccc1O 22203965 HTXJWKVGEDTQMK-MDZDMXLPSA-N 234.175 1.019 0 50 BDAA Cc1onc2c(=O)[nH]nc(-c3ccccc3)c12 132077 YUQZAUWIHXYWKC-UHFFFAOYSA-N 227.223 1.887 0 50 BDAA in-vitro Clc1cccc(OC2CCNCC2)n1 2527207 KUKRKVHPRGTMKR-UHFFFAOYSA-N 212.680 1.866 0 50 BDAA O=C(O)[C@H]1C[C@@H]1C(=O)Nc1cc(F)ccc1F 4105015 QTWGHTBKFVANGX-BQBZGAKWSA-N 241.193 1.624 0 50 BDAA O=C(O)c1nnc2cccc(Br)n12 212609651 SSQZAXCKSFGKDU-UHFFFAOYSA-N 242.032 1.190 0 50 BDAA C[C@H](NC[C@H](CO)[C@H]1CCOC1)[C@@H]1CC1(C)C 360766429 SCTYPVDJCBNWHD-RVMXOQNASA-N 241.375 1.656 0 50 BDAA CCCC[C@@H](N)C(=O)N1CCC[C@@H](OC)C1 154416756 PGEXQASYADFSLS-GHMZBOCLSA-N 228.336 1.141 0 50 BDAA O=C(c1ccc(O)cc1F)N1CCCC1 124028319 GIKZHYUEVXGWNZ-UHFFFAOYSA-N 209.220 1.767 0 50 BDAA Cc1cnc([C@@H](C)NC(=O)c2c[nH]nn2)s1 125204251 XIVMLEJEFOFOEY-ZCFIWIBFSA-N 237.288 1.061 0 50 BDAA O=C(Cc1ccoc1)N1CCC[C@@H]1CF 334269014 QDTQLIIGEYKOJR-SNVBAGLBSA-N 211.236 1.783 0 50 BDAA Cc1ccn(CC(=O)N2CCC[C@H]2CF)n1 336295002 WZBPICFLZXMGJN-JTQLQIEISA-N 225.267 1.152 0 50 BDAA O=S(=O)(c1ccc(Cl)cc1)N1CC1 138889926 WUYWBQDHJYOXBP-UHFFFAOYSA-N 217.677 1.344 0 50 BDAA Cc1ccccc1Nc1nc(N)cc(=O)[nH]1 49474016 KUEFIAKEAKVWCV-UHFFFAOYSA-N 216.244 1.404 0 50 BDAA CC(C)(C)C(=O)NCc1nccnc1Cl 224951181 IMOYASCOVQLCAB-UHFFFAOYSA-N 227.695 1.792 0 50 BDAA Cc1cc(Cn2cnc(Br)n2)on1 287055630 IXWDIBWBDZBJNQ-UHFFFAOYSA-N 243.064 1.385 0 50 BDAA O=C(O)c1ccnc(OCC(F)(F)F)n1 231955670 CPCBMHKAKFAUFW-UHFFFAOYSA-N 222.122 1.116 0 50 BDAA CCCn1nccc1-c1nc(N(C)C)n(CC)n1 426690527 FTGSVELHILCKAA-UHFFFAOYSA-N 248.334 1.638 0 50 BDAA CC(C)(C)OC(=O)NC[C@@H]1CNC[C@H]1F 148821095 UMQUBAWDZABAPY-JGVFFNPUSA-N 218.272 1.069 0 50 BDAA O=C(O)[C@@H]1[C@H]2CN(C/C=C/c3ccccc3)C[C@H]21 534656876 KRKXFRMURGQTBM-FFYXAOPGSA-N 243.306 1.962 0 50 BDAA C[C@@H](Cn1cccn1)C(=O)N(C)Cc1ccoc1 827628120 WXBHFOLUYWCXIF-NSHDSACASA-N 247.298 1.771 0 50 BDAA CCc1onc(-c2cccn2C)c1C(=O)O 675058134 WPMPJKQLWSKWPM-UHFFFAOYSA-N 220.228 1.941 0 50 BDAA C[C@H](Cc1ccccc1)NCCS(=O)(=O)O 670419682 BNUSHMIIPCXKDA-SNVBAGLBSA-N 243.328 1.095 0 50 BDAA Brc1cnn([C@H]2CCCNC2)c1 43501474 RIPZJPGXUJQILM-QMMMGPOBSA-N 230.109 1.570 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CCNC2(CC2)C1 66348112 XXKCYKIJWLFVDG-UHFFFAOYSA-N 212.293 1.359 0 50 BDAA in-vitro CC[C@H]1CN(C(=O)OC(C)(C)C)C(=O)CC1=O 81990550 KNXSCLVWCAEWDH-QMMMGPOBSA-N 241.287 1.749 0 50 BDAA in-vitro O=C1CC[C@H](N2C(=O)c3ccccc3C2=O)C1 71488795 RTIZJQCGWLDNKT-QMMMGPOBSA-N 229.235 1.404 0 50 BDAA in-vitro CCCC(=O)N1CC[C@@H](c2cc(O)n[nH]2)C1 898207578 NIDNMKGMXWWXOZ-MRVPVSSYSA-N 223.276 1.231 0 50 BDAA CC(C)C[C@H](CO)N(C)C(=O)c1ccncc1 184613758 BQICWKRHUUUSLB-GFCCVEGCSA-N 236.315 1.561 0 50 BDAA CCc1cc(N[C@@H]2CC[S@@](=O)C2)nc(C)n1 393736083 BOSZRUWQWCRCKN-QLJPJBMISA-N 239.344 1.280 0 50 BDAA C=CC(=O)NCc1noc2c1CCCC2 585086947 XNBHIABOLQYVLI-UHFFFAOYSA-N 206.245 1.356 0 50 BDAA O=C(O)CCCCNC(=O)[C@@H]1C[C@@H]1C1CC1 195549134 NROVRJWVBIBZHY-NXEZZACHSA-N 225.288 1.404 0 50 BDAA CO[C@H]1C[C@@H](C(=O)Nc2ncccc2C)N(C)C1 793969269 DGEMCZTVOQDPSE-QWRGUYRKSA-N 249.314 1.048 0 50 BDAA C/C(=C/C(=O)NCc1ccccc1)C(=O)O 276734 JHMJFXNHTIZANZ-CLFYSBASSA-N 219.240 1.334 0 50 BDAA O[C@@H]1CCC[C@H](n2ccnc2-c2ncc[nH]2)C1 1875246647 TYCTYADUORGTNY-VHSXEESVSA-N 232.287 1.749 0 50 BDAA NC1[C@H]2C[C@H]1CN(Cc1ccccc1)C2 100414259 PZBJODSAGVQRDZ-RYUDHWBXSA-N 202.301 1.466 0 50 BDAA in-vitro CC[C@]12C[C@H]1CN(C(=O)Cc1cc(C)no1)C2 1800412170 VXUBNSAILYLNOC-GXFFZTMASA-N 234.299 1.784 0 50 BDAA CCNc1nc2[nH]c(=O)cc(O)c2s1 12412117 LQUYAPJYCANBOT-UHFFFAOYSA-N 211.246 1.122 0 50 BDAA in-vitro CNc1nc(C)nc(-c2ccccc2O)n1 13126216 JIMCXDPSVCYANB-UHFFFAOYSA-N 216.244 1.594 0 50 BDAA CCc1ccc(CNc2nn[nH]n2)cc1 5908652 NUAAMCKPBHDTJY-UHFFFAOYSA-N 203.249 1.374 0 50 BDAA CC[C@](C)(CC(=O)O)NC(=O)[C@@H]1C[C@@H]1C 123798995 RQWZKMWZZVGNCL-VAOFZXAKSA-N 213.277 1.402 0 50 BDAA CN1CCN(C(=O)c2ccc(N(C)C)cc2)CC1 284879 TWKHHNPMWQKOEF-UHFFFAOYSA-N 247.342 1.140 0 50 BDAA C[C@@H](CC(=O)O)CC(=O)NC(C)(C)C 2833041 ZAZKMKAXIQYBHH-SSDOTTSWSA-N 201.266 1.402 0 50 BDAA O=C1CCC(=O)N(C[C@H]2CCCCO2)CC1 12343579 NTCJVQCRBVNEAZ-LLVKDONJSA-N 225.288 1.137 0 50 BDAA in-vitro S=c1[nH]c2cc3c(cc2[nH]1)OCCO3 15923736 PMTXBVARJFBMAC-UHFFFAOYSA-N 208.242 1.997 0 50 BDAA in-vitro OC[C@H]1CCCN1Cc1cccn1C(F)F 952848221 DBNSLMXKHVTFSB-SNVBAGLBSA-N 230.258 1.840 0 50 BDAA CCC[C@H]1NC(=O)C[C@@H]2CC3(CC3)CN2C1=O 1875311146 OLQALLDKVZTTRV-NXEZZACHSA-N 236.315 1.056 0 50 BDAA OCCOc1cncc(C2=C[C@H]3CC[C@@H](C2)N3)c1 899328481 SWRYVZYREUFALP-OLZOCXBDSA-N 246.310 1.360 0 50 BDAA C[C@H](C(=O)O)N(C(=O)[C@H]1CCCCO1)C1CC1 261933720 LTHUEYVBMAQBOY-PSASIEDQSA-N 241.287 1.020 0 50 BDAA Cc1cc(C)c(C(=O)N(C)CCC(=O)O)s1 630136652 FOYCMJLZGHLFBI-UHFFFAOYSA-N 241.312 1.912 0 50 BDAA Cc1n[nH]cc1CN(C)C(=O)C[C@H]1CCOC1 584895967 SRWNYRLQSJTTGB-SNVBAGLBSA-N 237.303 1.103 0 50 BDAA O=C(NC1(CO)CCCCCC1)c1cnc[nH]1 584889452 QAHIVWBQCVJLIX-UHFFFAOYSA-N 237.303 1.225 0 50 BDAA c1cnn(C2CCN(CCc3cn[nH]c3)CC2)c1 1192956623 VONCBFUUXAWLTK-UHFFFAOYSA-N 245.330 1.486 0 50 BDAA COc1cc2c(cc1-c1cncnc1)OCO2 2100477233 TYJHUVVVERLQSS-UHFFFAOYSA-N 230.223 1.881 0 50 BDAA COC(=O)[C@@H]1[C@H]2C[C@@]1(c1cccc(C)c1)CO2 2325872455 YMQRPMOIEHJQRD-DYEKYZERSA-N 232.279 1.825 0 50 BDAA C[C@H]1c2c[nH]nc2CC[C@H]1C(=O)NC1CCC1 906610448 MYJQLHJFEYRKJB-PSASIEDQSA-N 233.315 1.744 0 50 BDAA C/C=C/C/C=C/CCC(=O)[C@@H]1O[C@@H]1C(N)=O 1532443 GVEZIHKRYBHEFX-UOQDJENHSA-N 223.272 1.111 0 50 BDAA biogenic,in-vitro COc1ccccc1NC(=O)c1cc[nH]n1 28521 BKMBTJGJVAOPOF-UHFFFAOYSA-N 217.228 1.671 0 50 BDAA CC(C)(C)OC(=O)N1CCC[C@@H]1CC(=O)O 57552 GDWKIRLZWQQMIE-MRVPVSSYSA-N 229.276 1.861 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CCC(CO)CC1 169576 CTEDVGRUGMPBHE-UHFFFAOYSA-N 215.293 1.626 0 50 BDAA Cc1nn(CCO)c2c1[C@H]1[C@@H](C2)C1(C)C 183978 ZONATEUBOAGVSK-LDYMZIIASA-N 206.289 1.480 0 50 BDAA biogenic Cc1cccc2c3c([nH]c12)C(=O)NCC3 394558 MCRMRUFRUMJJPE-UHFFFAOYSA-N 200.241 1.762 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H](F)C[C@@H]1C(=O)O 2541438 YGWZXQOYEBWUTH-RNFRBKRXSA-N 233.239 1.419 0 50 BDAA COc1ccc(C(=O)O)cc1N1CCCC1 8703657 DQFDXNXHHPYAJI-UHFFFAOYSA-N 221.256 1.994 0 50 BDAA COC(=O)c1cc(C)nc(N2CCCCC2)n1 57354549 IHKMDGLOLPOVBW-UHFFFAOYSA-N 235.287 1.562 0 50 BDAA Cc1cccc2c1CC(C)(C)N/C2=C/C(N)=O 100091431 DUVCZACXAHCUHM-KPKJPENVSA-N 230.311 1.746 0 50 BDAA biogenic CCOC(=O)CNC(=O)[C@H]1C[C@H]1c1ccccc1 2774319 XABNJDWQQWFRCN-RYUDHWBXSA-N 247.294 1.469 0 50 BDAA C[C@@]12C[C@H]3C[C@@](O)(C1)C[C@@](C(=O)O)(C3)C2 106645515 LSSPUDFIBQOQLZ-SASUGWTJSA-N 210.273 1.792 0 50 BDAA c1ccc([C@@H]2NCCN3CCC[C@H]23)cc1 23549859 WLVJVWZEFAATBB-OLZOCXBDSA-N 202.301 1.795 0 50 BDAA CCCCNC(=N)NC(=N)Nc1ccccc1 22203597 NZTHUSYYYNKQQI-UHFFFAOYSA-N 233.319 1.947 0 50 BDAA O=C(O)[C@@H]1CCCN(c2ncnc3[nH]ccc23)C1 141334123 WWNAKDRFVWZIMY-MRVPVSSYSA-N 246.270 1.259 0 50 BDAA Nc1ccc(I)cc1 13615 VLVCDUSVTXIWGW-UHFFFAOYSA-N 219.025 1.873 0 50 BDAA biogenic,in-vitro c1ccc2c(c1)CCN([C@H]1CCCNC1)C2 37246755 JITYCRYXIKJRBA-AWEZNQCLSA-N 216.328 1.797 0 50 BDAA CC(C)(C)OC(=O)N1CCC2(CC2)[C@@H]1C(=O)O 146317445 FNDGXENFODBXTL-QMMMGPOBSA-N 241.287 1.861 0 50 BDAA COc1cc(OC)c(OC)cc1C[C@@H](C)N 2015686 TVSIMAWGATVNGK-MRVPVSSYSA-N 225.288 1.602 0 50 BDAA biogenic,in-vitro C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1 4241155 FMLPQHJYUZTHQS-MRVPVSSYSA-N 200.282 1.215 0 50 BDAA biogenic,in-vitro CN(C)Cc1nc(CSCCN)cs1 34586659 FDMDNIIUCZHKFE-UHFFFAOYSA-N 231.390 1.397 0 50 BDAA in-vitro O=C(O)c1ccc(OC2COC2)c(F)c1 71791966 ASUVPHSYHHOVGC-UHFFFAOYSA-N 212.176 1.302 0 50 BDAA Cc1ccc(C(=O)N[C@@H](C)C(C)(F)F)nn1 335192486 SNPYJXJIGSJQNG-ZETCQYMHSA-N 229.230 1.559 0 50 BDAA CC(C)(C(=O)N[C@H]1C[C@@](C)(O)C1)C(F)F 335261236 QJBBLSHWXBTSIL-XGAOUMNUSA-N 221.247 1.307 0 50 BDAA CC(C)[C@H]1OCC[C@H]1C(=O)N1CC(CF)C1 335213758 BHXDFOFOPLBVOC-GHMZBOCLSA-N 229.295 1.475 0 50 BDAA COc1cc(=O)n(C)cc1Br 120562053 QIXGQKRQDDCFTB-UHFFFAOYSA-N 218.050 1.156 0 50 BDAA N[C@@H]1CCCCC[C@@H]1NCCC[C@H]1CCCN1 331528719 DAWKCDDJGRJXEC-MCIONIFRSA-N 239.407 1.768 0 50 BDAA CN[C@H](C)C(=O)c1ccc2c(c1)OCCO2 41609678 MRFMNGZRIIBJTB-MRVPVSSYSA-N 221.256 1.248 0 50 BDAA in-vitro CCOC(=O)C1CCN(c2ncccc2N)CC1 141450793 KYZASOIVWLGTRM-UHFFFAOYSA-N 249.314 1.443 0 50 BDAA COC(=O)C12CC(C(=O)OC(C)(C)C)(C1)C2 238790009 DPFSPGQEQJHQBK-UHFFFAOYSA-N 226.272 1.671 0 50 BDAA COc1cnc(Br)cc1C(=O)O 91297141 FDIGCHSSJWSPEW-UHFFFAOYSA-N 232.033 1.551 0 50 BDAA COC(=O)Cc1cccc2c1OC(F)(F)O2 95742810 PJXUIUFDSJNXFZ-UHFFFAOYSA-N 230.166 1.724 0 50 BDAA Cc1cc(C(=O)Nc2cccc(N(C)C)n2)on1 183926559 DOXDXHJGNZDWNB-UHFFFAOYSA-N 246.270 1.696 0 50 BDAA CCn1ncc(C)c1NC(=O)c1cncc(F)c1 618438949 AYHCJOJQJKXULK-UHFFFAOYSA-N 248.261 1.998 0 50 BDAA COCCOc1nccc(Br)n1 725345472 SLUGTBIICDZDPT-UHFFFAOYSA-N 233.065 1.264 0 50 BDAA Cc1cccc(-n2ncnc2CN2CCCC2)n1 670471173 GAIWQFNHKYTTKZ-UHFFFAOYSA-N 243.314 1.567 0 50 BDAA O=C(NCC1CCCC1)NC[C@@H]1CC[C@H](O)C1 408296856 GTFKJSONGGXZSF-NEPJUHHUSA-N 240.347 1.637 0 50 BDAA NS(=O)(=O)N1CCC(c2ccsc2)CC1 186342064 PQOJQHXZGYJDCB-UHFFFAOYSA-N 246.357 1.131 0 50 BDAA CCC(=O)N1CC(=O)Nc2c(F)cccc21 272914296 XCRRSIXSIQKHMB-UHFFFAOYSA-N 222.219 1.521 0 50 BDAA CCCN1CC(=O)N(c2ncccc2C)C1=O 170613813 AVPGAYMLKVAJKW-UHFFFAOYSA-N 233.271 1.569 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@@H]2[C@H](C(=O)O)[C@@H]2C1 642882200 AKVVYXLGIYZXKV-YIZRAAEISA-N 241.287 1.574 0 50 BDAA O=C(N1CCC1)N1CCC[C@H](c2cc[nH]n2)C1 1775990242 WHNREWPPJWFYJS-JTQLQIEISA-N 234.303 1.415 0 50 BDAA Cc1cnc(NC2CC(Cn3ccnn3)C2)nc1 1776005349 ICMMDZQHVIESJK-UHFFFAOYSA-N 244.302 1.267 0 50 BDAA CCCC[C@H]1C=CCN1C(=O)c1ncc[nH]c1=O 1857682742 MODNRFCEMDWVMH-JTQLQIEISA-N 247.298 1.341 0 50 BDAA C[C@@H]1C[C@@H]1C(=O)COC(=O)c1cccc(O)n1 909289657 IAWPLWCRRVWZKI-SFYZADRCSA-N 235.239 1.169 0 50 BDAA C=CN1CC[C@@H](C(=O)c2ccncc2)C1=O 6658287 YQPMWNACGBOFKI-JTQLQIEISA-N 216.240 1.256 0 50 BDAA in-vitro OCc1ccccc1CC1CCNCC1 215289351 RKIBLNHEPZSCFA-UHFFFAOYSA-N 205.301 1.721 0 50 BDAA in-vitro COC(=O)C[C@H](N)c1cccc(OC)c1 4298878 DOYKYXMRPXMHLZ-JTQLQIEISA-N 209.245 1.258 0 50 BDAA in-vitro NS(=O)(=O)c1ccc(Br)cc1 4369096 STYQHICBPYRHQK-UHFFFAOYSA-N 236.090 1.097 0 50 BDAA in-vitro C[C@@H]1C[C@H](C(=O)N(C)Cc2cc[nH]n2)CCC1=O 328937762 GLPLDVIZZXEURT-NXEZZACHSA-N 249.314 1.373 0 50 BDAA CC(C)Oc1cc(NC[C@H]2CCNC2)ncn1 133769738 SMGWCBSCEDXDOA-JTQLQIEISA-N 236.319 1.285 0 50 BDAA O=C(O)/C=C\C(=O)Nc1ccc2[nH]cnc2c1 4663926 DTNLNFGJGALRCV-ARJAWSKDSA-N 231.211 1.142 0 50 BDAA CC[C@@]12C[C@@H]1CN(C(=O)CCc1ccnn1C)C2 1772812442 JAPKGVGKKHQZIB-RISCZKNCSA-N 247.342 1.611 0 50 BDAA O=C1[C@H]2CC=CC[C@@H]2C(=O)N1c1cccc(O)c1 12341585 HJTWRIKWSRJBGH-RYUDHWBXSA-N 243.262 1.848 0 50 BDAA CC(C)(C)NC(=O)N1CCC[C@@H]1C(=O)O 12381464 AJZBOZHQVXINRS-SSDOTTSWSA-N 214.265 1.044 0 50 BDAA C[C@@H](C[S@@](=O)O)C(=O)NC1CCCCC1 12383573 BQGWPECXABUNQH-QMMMGPOBSA-N 233.333 1.293 0 50 BDAA CC1(C)OC[C@H](N)[C@@H](c2ccccc2)O1 16037523 ILNGCJMEDIBPTL-WDEREUQCSA-N 207.273 1.838 0 50 BDAA O[C@H](CNCc1ccncc1)c1ccccc1 19871988 RNQIHZNYBSBNCC-CQSZACIVSA-N 228.295 1.905 0 50 BDAA Nc1nc(-c2cccc(C(=O)O)n2)cs1 169794917 HJTDIXSJDCKSTN-UHFFFAOYSA-N 221.241 1.486 0 50 BDAA Cc1ccc(C(=O)NCc2cc[nH]n2)o1 6628495 SMHJEOMQBZDDKD-UHFFFAOYSA-N 205.217 1.241 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@H]2CC[C@@H](N)C[C@H]2C1 250590960 LLTJKZQPTQJCDC-GARJFASQSA-N 240.347 1.981 0 50 BDAA in-vitro Cc1cc(C(=O)N[C@@H]2CC23CCOCC3)on1 1262627403 QAFDMPDGHNCGIF-SNVBAGLBSA-N 236.271 1.282 0 50 BDAA C[C@H]1[C@H](C)CCN1C(=O)[C@@H](CN)c1ccccc1 269222948 BUXCMGQFLAVFFM-DYEKYZERSA-N 246.354 1.986 0 50 BDAA Cc1cccn2cc(CN3C[C@H](O)[C@@H](F)C3)nc12 1616158634 XEDGJHFBMDTKQU-RYUDHWBXSA-N 249.289 1.157 0 50 BDAA Cc1ccnc(N2C(=O)OC(C)(C)[C@]2(C)O)c1 51493 PWBAVXIURTVDQW-LBPRGKRZSA-N 236.271 1.834 0 50 BDAA CCOC(CN1CCCCC1)OCC 32338 VSHHRRNJQBETGT-UHFFFAOYSA-N 201.310 1.871 0 50 BDAA CCC(=O)Nc1sc(C)c(C)c1C(N)=O 38751 BGHBEYDLRXTBNW-UHFFFAOYSA-N 226.301 1.812 0 50 BDAA C[C@@H]1Oc2ccccc2N([C@@H](C)C(=O)O)C1=O 225005 TYKNSYRLVRTNBF-YUMQZZPRSA-N 235.239 1.274 0 50 BDAA OC1CCC(N[C@@H]2CCSC2)CC1 757818 CSFZTATWHZMFQG-HWOCKDDLSA-N 201.335 1.385 0 50 BDAA CC(C)CN1C[C@H]1C(=O)NCc1ccccc1 2464418 ZUFUDKQKYLXYMI-KNVGNIICSA-N 232.327 1.643 0 50 BDAA Cc1nn(C)c(C)c1CNC[C@H]1CCCN1C 221150598 RUTJLJZZYSBXLH-GFCCVEGCSA-N 236.363 1.221 0 50 BDAA O=C1[C@H]2CC[C@H]1N(Cc1ccccc1)C2 100194357 PBRZMHRUJNWWMO-NWDGAFQWSA-N 201.269 1.850 0 50 BDAA CC[C@]1(C)C[C@@H]1C(=O)N1CCCC[C@@H]1C(N)=O 134345657 XOFKQFPRLYXJJY-GIPNMCIBSA-N 238.331 1.289 0 50 BDAA NC(=O)c1cccc(-c2cccc3ccnn23)n1 216462439 PMOOMAJBIUHIKT-UHFFFAOYSA-N 238.250 1.495 0 50 BDAA CCOC(=O)[C@H]1CC[C@H]2CCCCN2C1 39240994 ICWZXKPBSHGFEO-WDEREUQCSA-N 211.305 1.814 0 50 BDAA in-vitro C[C@H]1C[C@@H](C)C[C@H](NCC[S@@](C)=O)C1 253369979 KQUZTVRCEOWKGT-YAMSLAJTSA-N 217.378 1.779 0 50 BDAA NC(=O)N1CC[C@H](Oc2cccc(Cl)c2)C1 71773756 GDIXKKHZKUBRMO-JTQLQIEISA-N 240.690 1.872 0 50 BDAA O=C(O)c1n[nH]c2c1CC(F)(F)CC2 257831266 HKGQLZGBHCVQQO-UHFFFAOYSA-N 202.160 1.232 0 50 BDAA CC(C)c1cc(C(=O)O)nc(Cl)n1 32009969 OSIWTOMGBYRJLJ-UHFFFAOYSA-N 200.625 1.952 0 50 BDAA CCOCC(=O)N1CCC(c2ccccn2)CC1 378259254 LCCFMOOUPOKZMA-UHFFFAOYSA-N 248.326 1.824 0 50 BDAA CCOC(=O)C(=O)c1ccc(OC)cc1C 43209630 QAFGHBVLYGHKCJ-UHFFFAOYSA-N 222.240 1.749 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H](O)CC2(CC2)C1 616567971 PHJLWPDQWLYYHN-SECBINFHSA-N 227.304 1.768 0 50 BDAA CCC1(NC(=O)c2ccn(CCOC)n2)CC1 296001773 VRAUPTDWKBMHFS-UHFFFAOYSA-N 237.303 1.202 0 50 BDAA O=C(NOCC1CC1)[C@@H]1C[C@H]2CC[C@@H]1O2 837669850 ITZWDKMHJKWQKC-BBBLOLIVSA-N 211.261 1.012 0 50 BDAA C[C@@H]1CN(C(=O)[C@H]2C[C@H]2C(=O)O)c2ccccc21 299749114 JHGBERVIDIBOHJ-DVVUODLYSA-N 245.278 1.857 0 50 BDAA Cc1cccnc1[C@H](C)NC(=O)C1(C)COC1 534631769 LORWDGJQJKVUSE-JTQLQIEISA-N 234.299 1.604 0 50 BDAA Cc1ccc2n[nH]cc2c1[C@@H]1NCC[C@@H](C)[C@@H]1N 757215168 VCEHOPBFEHPPBR-IIMNLJJBSA-N 244.342 1.869 0 50 BDAA CC(C)C[C@H](N)[C@@]1(O)CCCSC1 958528745 UBHCQMKYYVTJBB-VHSXEESVSA-N 203.351 1.618 0 50 BDAA CC(C)(C)OC(=O)N1CCOC2(COC2)C1 72194322 UVTOWHCUNUQTLJ-UHFFFAOYSA-N 229.276 1.023 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1[C@@H](C(=O)O)C2 83263458 XRDRXGVDCVQVPV-XHNCKOQMSA-N 241.287 1.859 0 50 BDAA in-vitro c1ccn2c(OCCN3CCCCC3)nnc2c1 170614876 KHILQHJWKDDOQU-UHFFFAOYSA-N 246.314 1.594 0 50 BDAA CCc1cnc(CNC(=O)[C@H]2CCCS2)[nH]1 719142923 RDGQUFAQVVIOAS-SECBINFHSA-N 239.344 1.484 0 50 BDAA COc1cc(OC)cc(OCCNC(C)=O)c1 192781824 QELVQIVXORSOJH-UHFFFAOYSA-N 239.271 1.219 0 50 BDAA Cc1nsc(N[C@@H]2CCC[C@]2(C)CO)n1 195531031 OXBOFYWMHPKHNR-PSASIEDQSA-N 227.333 1.810 0 50 BDAA CC(C)(C)c1nc(N[C@@H]2CCC[C@H]2O)no1 195575484 CFEWCCJZDOIRRA-HTQZYQBOSA-N 225.292 1.692 0 50 BDAA O=C(O)C(C(=O)O)C12CC3CC(CC(C3)C1)C2 392338 PJDWEIFODWCDAV-UHFFFAOYSA-N 238.283 1.988 0 50 BDAA in-vitro Cc1ccc([C@H](O)c2nccn2C)cc1 373513 WVNWQTYKQGJFKJ-NSHDSACASA-N 202.257 1.810 0 50 BDAA O=C1NC(=O)/C(=C/c2ccc(O)cc2)S1 1093756 ARHIHDVVUHVQCP-YVMONPNESA-N 221.237 1.716 0 50 BDAA in-vitro CCOC(=O)c1n[nH]c(Cc2ccccc2)n1 109605571 ZDYNKUMTNKZJGQ-UHFFFAOYSA-N 231.255 1.572 0 50 BDAA in-vitro COCCNC(=S)Nc1cccc(OC)c1 2917991 GOSLALPABOJXAO-UHFFFAOYSA-N 240.328 1.628 0 50 BDAA Cc1ccc(C(=O)NCCCN(C)C)cc1C 5546705 WNIAYEDKENRQAK-UHFFFAOYSA-N 234.343 1.985 0 50 BDAA CC1CCN(C[C@H](O)C(F)(F)F)CC1 5641858 IOXQJHJWIFSYBZ-QMMMGPOBSA-N 211.227 1.642 0 50 BDAA O=C1C[C@]2(CCOC2)Oc2ccccc21 160697558 RUZJKBFLNATYGP-LBPRGKRZSA-N 204.225 1.811 0 50 BDAA CCOC(=O)c1cc2c(Cl)ncnc2[nH]1 35269904 BMVGJDTURCUCNP-UHFFFAOYSA-N 225.635 1.788 0 50 BDAA in-vitro O=C(CCc1ccc(O)nn1)N1C[C@@H]2CCC[C@@H]21 1857707803 ZXOFXBUDWAZRAN-ONGXEEELSA-N 247.298 1.126 0 50 BDAA O=C(O)CCCc1nc2ccccc2[nH]1 210315 ZDHBKJAJFVSOSF-UHFFFAOYSA-N 204.229 1.970 0 50 BDAA in-vitro CCO[C@H](CC)C(=O)N1CCC[C@@H](C(=O)O)C1 136108875 NUZHGKDVRDZOOK-NXEZZACHSA-N 243.303 1.125 0 50 BDAA C[C@H](O)[C@H](O)CN1CCC=C(c2ccccc2)C1 930376529 OUOUVDHUZYNHNC-SWLSCSKDSA-N 247.338 1.517 0 50 BDAA C=CC(=O)N(CC(C)C)CC1(CO)CCC1 1875382270 WSOBDTPEEBWWDP-UHFFFAOYSA-N 225.332 1.820 0 50 BDAA COC(CNC(=O)[C@]1(C)C[C@H]2CC[C@H]1C2)OC 1181378849 DOSLBHPRQPRPPW-OUJBWJOFSA-N 241.331 1.548 0 50 BDAA C=CC(=O)N1CCc2ccncc2[C@@H]1C 1776004984 VNWZLMGBJYLGRX-VIFPVBQESA-N 202.257 1.713 0 50 BDAA CC(C)C(=O)CNC(=O)c1cc(Cl)cn1C 135149113 NVRAYTNYRFOORH-UHFFFAOYSA-N 242.706 1.633 0 50 BDAA O=C(OCCc1cnn[nH]1)[C@@H]1C[C@H]1C1CCCC1 845475176 ACFDGMQHKQBOBF-NWDGAFQWSA-N 249.314 1.717 0 50 BDAA Cc1cc(C(=O)NC2CC2)cc2nc[nH]c12 2325791521 IUNKZNNDVGVWKC-UHFFFAOYSA-N 215.256 1.764 0 50 BDAA COC(=O)[C@]1(C)CC[C@@H](C(=O)O)C1(C)C 160443 CNHMFZIFLREWPF-CPCISQLKSA-N 214.261 1.687 0 50 BDAA biogenic NC(=O)Cc1nc(-c2ccc(F)cc2)cs1 164981 GXDBXDJTVFKURZ-UHFFFAOYSA-N 236.271 1.977 0 50 BDAA COC(=O)c1c(C)nn2c3ccccc3n(C)c12 177283 SRFOBODFXLRLSW-UHFFFAOYSA-N 243.266 1.921 0 50 BDAA CCOc1cc(C=O)ccc1OCC(=O)OC 454370 DZYBXVLDFNWLLY-UHFFFAOYSA-N 238.239 1.450 0 50 BDAA C[C@@H](NC(=O)c1cnccn1)c1ccccc1 475846 NULWZMASDGULLI-SNVBAGLBSA-N 227.267 1.968 0 50 BDAA O=P(O)(O)Oc1c[nH]c2ccccc12 2019439 JTNGEYANGCBZLK-UHFFFAOYSA-N 213.129 1.639 0 50 BDAA in-vitro Nc1cncc(-c2ccc3c(c2)OCO3)n1 2356141533 GKKLRWZXWCEZDQ-UHFFFAOYSA-N 215.212 1.455 0 50 BDAA Cn1nnnc1SCc1ccc(F)cc1 2943995 SRWMTIZQTFJYKP-UHFFFAOYSA-N 224.264 1.642 0 50 BDAA COc1cccc(-c2nnc3n2CCNCC3)c1 2356170974 GXYGCOZJHFJINE-UHFFFAOYSA-N 244.298 1.099 0 50 BDAA O=C1[C@H]2CC=CC[C@H]2C(=O)N1c1cccc(O)c1 100516583 HJTWRIKWSRJBGH-TXEJJXNPSA-N 243.262 1.848 0 50 BDAA CCCC[C@H]1C=CCN1C(=O)C1=NNC(=O)CC1 67846702 LDRXABZNVSEJGY-JTQLQIEISA-N 249.314 1.210 0 50 BDAA C[C@@H](Cn1cccn1)c1nc(C2CC2)n[nH]1 65388104 KZUKAUAOMYZGCW-QMMMGPOBSA-N 217.276 1.682 0 50 BDAA Cc1cnn(-c2ccccc2CC(=O)O)c1 67851088 HGOCYZKGJNDXEB-UHFFFAOYSA-N 216.240 1.808 0 50 BDAA Nc1nnc(CNC(=O)c2ccccc2)s1 20205809 RJNSDUNRYYQVLO-UHFFFAOYSA-N 234.284 1.050 0 50 BDAA C#CCN1CCCC[C@H]1C(=O)OC(C)(C)C 121525129 BGOHBGLMYVDXTO-NSHDSACASA-N 223.316 1.816 0 50 BDAA C[C@@H](CC(=O)Nc1nccs1)n1cncn1 32498255 BZEWYOZSDMEXEN-ZETCQYMHSA-N 237.288 1.324 0 50 BDAA C1=NC2=NC=N[C@H]2C(NCc2ccccc2)=N1 6580024 OXMCIUSDDROQAN-JTQLQIEISA-N 225.255 1.026 0 50 BDAA Cc1c(C(=O)O)cncc1-n1cccc1 215666262 VWGMKWUMPICJFZ-UHFFFAOYSA-N 202.213 1.879 0 50 BDAA Cc1ccnc(N2CC[C@](O)(C(F)F)C2)c1 334798222 RHRWCOAXVRTSGO-LLVKDONJSA-N 228.242 1.596 0 50 BDAA CC[C@H](O)C[C@@H]1CC[C@H]([C@H](C)C(=O)O)O1 38763113 HTCUURQJNZBKIA-AATLWQCWSA-N 216.277 1.416 0 50 BDAA C[C@@H](Cc1cccc(F)c1)N(C)C(N)=O 335394355 YPAWPFMXKIQWMS-QMMMGPOBSA-N 210.252 1.767 0 50 BDAA C[C@H](NC(=O)CCC(=O)O)C1=CCCCC1 426583925 DQQQTCFGLKVWPN-VIFPVBQESA-N 225.288 1.856 0 50 BDAA O=S(=O)(CCc1ccccc1)[C@@H]1CCNC1 40449880 LYOBDBAPSLWXGY-GFCCVEGCSA-N 239.340 1.006 0 50 BDAA NC1(CNC(=O)NC2CCCCC2)CCC1 236162901 OORFSSFPRHTANT-UHFFFAOYSA-N 225.336 1.500 0 50 BDAA Cc1[nH]ccc1C(=O)N1C[C@@H](C)[C@](O)(C2CC2)C1 91690829 JSPWGRPFBXBNQF-OTYXRUKQSA-N 248.326 1.556 0 50 BDAA COCC(C)(C)C(=O)N1CC[C@](C)(O)[C@H](C)C1 91593793 PXVPVYMQKUIWMR-MFKMUULPSA-N 243.347 1.278 0 50 BDAA Cc1ccc([C@H]2CN(C(=O)C3CCC3)C[C@@H]2N)o1 91486869 QCWJEJYZZJPTKG-RYUDHWBXSA-N 248.326 1.641 0 50 BDAA CO[C@H](C)CN1CCCN(C2CCCC2)CC1 182184220 FRBPLNTXUCRMDL-CYBMUJFWSA-N 240.391 1.972 0 50 BDAA CCc1ccc(CC)c(S(=O)(=O)NC)c1 389412246 QLCRFYMUAAIOTR-UHFFFAOYSA-N 227.329 1.720 0 50 BDAA CN(C[C@H]1CCCCN1C)C(=O)c1cncnc1 823777947 UJCMCGBNOIKRCA-GFCCVEGCSA-N 248.330 1.033 0 50 BDAA COCCNC[C@@H]1CCCN2CCCC[C@@H]12 584905920 XSABJTJKXWEJGZ-STQMWFEESA-N 226.364 1.487 0 50 BDAA O=C(O)c1c(-c2cnc[nH]2)noc1C1CC1 675057359 CNINNUSWIUVABL-UHFFFAOYSA-N 219.200 1.640 0 50 BDAA Cc1cc2c[nH]nc2cc1[C@@H]1CCNC[C@H]1N 757212158 MEGAAEBYUSQOSI-CMPLNLGQSA-N 230.315 1.276 0 50 BDAA O=C(O)[C@H]1CNC[C@@H]1c1ccc(F)cc1 56958645 YXKAESVIGMPPNB-ZJUUUORDSA-N 209.220 1.213 0 50 BDAA in-vitro Cc1cscc1C(=O)N[C@H](C)[C@H](C)C(=O)O 164852959 GXLNBEPZIGUOKN-JGVFFNPUSA-N 241.312 1.896 0 50 BDAA C[C@@H](NCc1nn(C)cc1Cl)c1cn[nH]c1 393271849 ACBWMLCEGMXYLJ-SSDOTTSWSA-N 239.710 1.647 0 50 BDAA CCc1ncc(NC(=O)[C@H]2CCCO[C@@H]2C)cn1 189644070 TVUXTMXICMKIHA-KOLCDFICSA-N 249.314 1.793 0 50 BDAA CC(C)(O)C(C)(C)OB(O)C1=CCCC1 169980166 AOEOXZYQYJWFCE-UHFFFAOYSA-N 212.098 1.683 0 50 BDAA Cc1ccccc1CC(=O)NC1(C(=O)O)CC1 203653623 ZMACSLRERXGPNK-UHFFFAOYSA-N 233.267 1.271 0 50 BDAA CC(=O)N[C@H]1C[C@H](OCc2ccccc2)C1 307131571 UJXOPBZWOVAYJU-JOCQHMNTSA-N 219.284 1.870 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2OC[C@H]1[C@H]2CF 307529813 PIFHSYTZDQNYFA-HRDYMLBCSA-N 231.267 1.590 0 50 BDAA O=C(O)[C@@H]1CC(=O)N(Cc2ccccc2F)C1 8016223 HLGLVJXDNAWXLZ-SECBINFHSA-N 237.230 1.259 0 50 BDAA in-vitro COC(=O)c1cc(=O)c2cc(F)ccc2[nH]1 15829063 BESDSRIEDPEFRN-UHFFFAOYSA-N 221.187 1.454 0 50 BDAA in-vitro Cn1c2ccc(F)cc2c2nnc(S)nc21 5927015 CSARNATZGBDJOJ-UHFFFAOYSA-N 234.259 1.944 0 50 BDAA Nc1ccc(NC(=O)c2ccco2)c(O)c1 6701951 KTJIHTYESFTRDA-UHFFFAOYSA-N 218.212 1.820 0 50 BDAA Cc1ccc(N[C@@H]2CC(=O)N(C)C2=O)cc1 8774786 BWNZYWZXAGBIFK-SNVBAGLBSA-N 218.256 1.164 0 50 BDAA in-vitro C=CC(=O)NCCc1cnn(-c2ccccc2)c1 1120462385 SSFWKGHNBKVMLJ-UHFFFAOYSA-N 241.294 1.717 0 50 BDAA O=C(N=c1nc(C2CC2)[nH]s1)C1CSC1 1875270408 HTVMKZACZUPROG-UHFFFAOYSA-N 241.341 1.139 0 50 BDAA Cc1nc2[nH][nH]cc-2c(=NCc2ccncc2)n1 1875356362 IZBKSNFKNCVTKF-UHFFFAOYSA-N 240.270 1.042 0 50 BDAA FC(F)(F)c1nc(Br)n[nH]1 40457290 ZHLNRDIDHQSRLT-UHFFFAOYSA-N 215.960 1.586 0 50 BDAA in-vitro c1cnnc(CN2CCCC3(CCNCC3)C2)c1 257696435 KFVCAKBYWWACOH-UHFFFAOYSA-N 246.358 1.442 0 50 BDAA Cc1n[nH]cc1CNC[C@H]1CCc2nccn2C1 275544212 MXEBTGKYFIMFND-LLVKDONJSA-N 245.330 1.267 0 50 BDAA CN(Cc1ccc(C(=O)O)cc1)CC1(CO)CC1 65396559 MXRWUFMGWCSCIA-UHFFFAOYSA-N 249.310 1.589 0 50 BDAA COc1cc(C)nc(NCc2nocc2C)n1 708335388 NLXRALGEPQGGER-UHFFFAOYSA-N 234.259 1.702 0 50 BDAA Cc1cccc(NCN2C(=O)CCC2=O)c1 50333 UGONRZHRYKPPJV-UHFFFAOYSA-N 218.256 1.513 0 50 BDAA O=C(O)[C@H]1CS[C@@H](c2cccc(F)c2)N1 77882 ZCIDMBKXEBMSLH-BDAKNGLRSA-N 227.260 1.614 0 50 BDAA CC(=O)Oc1ccc(C(=O)O)cc1OC(C)=O 389339 FJVSTYFZOUSZCS-UHFFFAOYSA-N 238.195 1.235 0 50 BDAA biogenic Brc1cnc(NC2CC2)nc1 1495486 ILLUUYCRRPSCTH-UHFFFAOYSA-N 214.066 1.813 0 50 BDAA in-vitro Cc1ccc(C(=O)N2CCCC[C@@H]2C(=O)O)o1 2487495 RNCDNDUTGFYJQM-SECBINFHSA-N 237.255 1.667 0 50 BDAA Clc1cccc2c1CN=C1N=NNN12 6668593 ZFFSFBAALFZXGD-UHFFFAOYSA-N 207.624 1.901 0 50 BDAA CC(=O)N1CCO[C@H](c2ccccc2)[C@H]1C 3652107 ZZGGQYMSRNYALW-MFKMUULPSA-N 219.284 1.995 0 50 BDAA NS(=O)(=O)c1cc(F)c(Cl)cc1Cl 100918915 HKWUMQPHHXYJOF-UHFFFAOYSA-N 244.074 1.780 0 50 BDAA OC[C@@H]1CCCN1C(=S)Nc1ccccc1 8756927 OJESMJVNEOYCAP-NSHDSACASA-N 236.340 1.840 0 50 BDAA COC(=O)NC12C[C@@H]3CC(C[C@H](C3)C1)C2=O 100520976 ZGCWSWGOFPGKHH-WBPGALJLSA-N 223.272 1.490 0 50 BDAA CC(=O)O[C@]12C[C@@H]3[C@@H]([C@@H]1C(C)=NO2)C3(C)C 100496597 HMBZERLHUQKQFZ-WDCWCFNPSA-N 223.272 1.944 0 50 BDAA CC(C)CN[C@H]1CC(=O)N(c2ccccc2)C1=O 20500628 YPRWJIPUSBMUFP-LBPRGKRZSA-N 246.310 1.564 0 50 BDAA Cc1c[nH]c(CN(C)C[C@H](C)n2ccnc2C)n1 20542139 KBTUGJKFEXYWBN-NSHDSACASA-N 247.346 1.916 0 50 BDAA CN1CCN(Cc2cccc(Cl)n2)CC1 22465651 YYSDQIICRHXKEJ-UHFFFAOYSA-N 225.723 1.482 0 50 BDAA O=C1NCCCC[C@@H]1NC1Cc2ccccc2C1 23283349 WCZQTRRXOVQQAY-AWEZNQCLSA-N 244.338 1.412 0 50 BDAA CC(C)(C)OC(=O)N1CCCNCC1 2565042 WDPWEXWMQDRXAL-UHFFFAOYSA-N 200.282 1.217 0 50 BDAA biogenic,in-vitro CCC(=O)Nc1n[nH]c(-c2cccnc2)n1 4785039 VTTNATBBQGFOHI-UHFFFAOYSA-N 217.232 1.215 0 50 BDAA NC1CCN(c2nc(Cl)ncc2F)CC1 70461075 RSQCJKBTQDKUEF-UHFFFAOYSA-N 230.674 1.197 0 50 BDAA COc1ccc2[nH]cc(C(C)=O)c(=O)c2n1 214484750 ULQMVKUZXDADKZ-UHFFFAOYSA-N 218.212 1.134 0 50 BDAA Cc1cc(N(C)C)cc(C)c1CC(=O)O 124581205 XAZOGGQSYUTPDR-UHFFFAOYSA-N 207.273 1.997 0 50 BDAA CC(C)(C)OC(=O)N1CC(NC2CC2)C1 70906077 HWISGVCRMIUTMA-UHFFFAOYSA-N 212.293 1.358 0 50 BDAA NC(=O)N1CC[C@H](Oc2ccc(F)cc2)C1 71773758 DCUTYLZNBVBMMA-JTQLQIEISA-N 224.235 1.358 0 50 BDAA CC(C)[C@H](O)CNC(=O)C[C@@H]1C[C@H]2CC[C@H]1C2 241630900 PMHDDHBVTYLUMB-ZDEQEGDKSA-N 239.359 1.946 0 50 BDAA CCOC(=O)C(=O)c1cccc(N(C)C)c1 43209595 SFADOPCZQPXDKB-UHFFFAOYSA-N 221.256 1.498 0 50 BDAA COc1ccc([C@@]2(C)NC(=O)NC2=O)cc1C 41583574 HTEFKSXFXAEVHZ-GFCCVEGCSA-N 234.255 1.058 0 50 BDAA NC[C@@H]1Cc2cc(F)cc(-c3cncnc3)c2O1 137467204 UWYCJCVDFUZWBS-NSHDSACASA-N 245.257 1.545 0 50 BDAA C[C@]1(C(=O)N2CCc3nocc3C2)CCCO1 426490593 MLMCZSSDDNSQAY-GFCCVEGCSA-N 236.271 1.128 0 50 BDAA CN(C)c1cncc(I)c1 141945260 VHMCNAKTXLGTQW-UHFFFAOYSA-N 248.067 1.752 0 50 BDAA COc1cccc(/C=C\C(N)=O)c1OC 148945606 CEQCVKBORCDZAY-SREVYHEPSA-N 207.229 1.202 0 50 BDAA CN(C)C(=O)c1ccccc1-c1cncnc1 95400468 BSXVJMMNBQQNCT-UHFFFAOYSA-N 227.267 1.845 0 50 BDAA CNC(=O)c1ccc(OC)c(-c2cnn(C)c2)c1 534632939 YSSHHNHJUDPUJG-UHFFFAOYSA-N 245.282 1.455 0 50 BDAA Cc1cc(CN(C)C(=O)C2CCOCC2)no1 298411484 JULBVLJBUDHFSK-UHFFFAOYSA-N 238.287 1.368 0 50 BDAA C[C@H](Cn1ccnc1)NCC1(CO)CCC1 584887063 NJURGPIALOQVPF-LLVKDONJSA-N 223.320 1.024 0 50 BDAA Cc1cc(N2CCC[C@H]2C)n2ncnc2n1 267698757 RLHJHAPTVUMZMX-SECBINFHSA-N 217.276 1.421 0 50 BDAA Cc1ccc2n[nH]cc2c1[C@@H]1NC[C@H](N)C[C@@H]1C 757208750 DAXRXQLVNFBKKN-IMSIIYSGSA-N 244.342 1.869 0 50 BDAA CS(=O)(=O)C[C@@H](O)c1ccccc1Cl 49574286 LKUZWZSOBAZUTG-SECBINFHSA-N 234.704 1.418 0 50 BDAA in-vitro c1ccc(CCc2nnc3n2CCOC3)cc1 656401018 OXHRCEHKKIOQSW-UHFFFAOYSA-N 229.283 1.594 0 50 BDAA O=C1[C@@H]2CCCN2C(=O)N1CC=C(Cl)Cl 585090014 OBAKRFCITOOSPX-LURJTMIESA-N 249.097 1.732 0 50 BDAA Cc1noc2ncn(CC(=O)C(C)(C)C)c(=O)c12 585118116 CILDUIAKLCVAMR-UHFFFAOYSA-N 249.270 1.308 0 50 BDAA CN1C(=O)N[C@H]2C[C@@]1(C)Oc1ccc(O)cc12 1616033103 LCDZWVSNGBHQCA-JOYOIKCWSA-N 234.255 1.587 0 50 BDAA CC[C@@H]1C[C@](C(=O)O)(n2ccnc2)CCO1 1875271544 WKKMQCOOOFCSCM-MWLCHTKSSA-N 224.260 1.252 0 50 BDAA O=C(O)c1ccc(Br)c(C(=O)O)c1 39104 MSQIEZXCNYUWHN-UHFFFAOYSA-N 245.028 1.846 0 50 BDAA in-vitro CSc1ccc([C@H](N)CC(=O)O)cc1 170341 ZJVWWXSYESPZPZ-SECBINFHSA-N 211.286 1.883 0 50 BDAA biogenic,in-vitro COc1ccccc1-n1nccc1C=O 216653083 DIDFDOJWJUKAQM-UHFFFAOYSA-N 202.213 1.693 0 50 BDAA in-vitro CC(C)[C@H]1CN(CC(C)(C)N)C[C@@H]1C(=O)O 710023675 LLSRPNGVRZDJKO-ZJUUUORDSA-N 228.336 1.012 0 50 BDAA CCC[C@@H](OCC)C(=O)N1CCC[C@H]1C(=O)O 630173756 CDMUKNNIKBDUMX-VHSXEESVSA-N 243.303 1.267 0 50 BDAA CN(C(=O)CC(F)(F)F)[C@@H]1CCC[C@H]1O 334916099 NOQVUMCWSASZTM-RNFRBKRXSA-N 225.210 1.311 0 50 BDAA Cc1ncsc1CNC(=O)[C@@]1(C)C[C@@H]1F 335121335 LHXMDPIISRJHQZ-WPRPVWTQSA-N 228.292 1.816 0 50 BDAA CCCCNC(=O)c1cnn(C(C)C)c1N 155382880 VDJGRTIDPRNZNN-UHFFFAOYSA-N 224.308 1.576 0 50 BDAA O=c1cc(CN2CCOCC2)c2ccccc2[nH]1 26899121 GMIRSQVMTMJGJI-UHFFFAOYSA-N 244.294 1.360 0 50 BDAA in-vitro Cc1ccc(-n2nnc(C(=O)O)c2C)cc1F 21730091 STHHTOGCUAROEQ-UHFFFAOYSA-N 235.218 1.721 0 50 BDAA in-vitro C[C@@H](NC(=O)c1cccnc1)[C@H]1CCCO1 4750326 IBTYMCBSNIRXSI-MWLCHTKSSA-N 220.272 1.379 0 50 BDAA O=C(O)CCCC(=O)Nc1ccccc1O 5679651 NCEVJMUZIPFQSW-UHFFFAOYSA-N 223.228 1.586 0 50 BDAA CCCCOc1ccc([C@@H](N)CO)cc1 12404649 QXTSIVSFEQJPOE-LBPRGKRZSA-N 209.289 1.858 0 50 BDAA CC(C)CCc1c(O)nc2ccccn2c1=O 12654624 JWKOTQVTCXZDLZ-UHFFFAOYSA-N 232.283 1.989 0 50 BDAA OCCNCCCOc1ccc(F)cc1 16667432 RHNDLYHZOMQPQI-UHFFFAOYSA-N 213.252 1.177 0 50 BDAA CCCCC(=O)N1CC[C@@H](OC)C[C@H]1CN 161112280 NPGRIAATWHCFDQ-WDEREUQCSA-N 228.336 1.141 0 50 BDAA COc1cnc([C@H](C)O)c2cc(C)nc(O)c12 1875316067 SPZLIAXTMUNKSL-ZETCQYMHSA-N 234.255 1.706 0 50 BDAA O=C(O)c1cc(Cl)nc2ncccc12 1772716375 LKHAMIRFTVFGRG-UHFFFAOYSA-N 208.604 1.981 0 50 BDAA CC1(C)CN(c2cc(N)ccc2O)C1=O 1775955137 WZZRQDWOGLXMLE-UHFFFAOYSA-N 206.245 1.347 0 50 BDAA C[C@H]1CCCN([C@H]2CCCCNC2=O)C1 249105780 JCIIYWICAJAKSH-QWRGUYRKSA-N 210.321 1.387 0 50 BDAA Cn1nccc1CN1CCOc2ccccc2C1 678196450 SXTMVSAWYYQAJZ-UHFFFAOYSA-N 243.310 1.815 0 50 BDAA CCCc1nc2ccccc2c(=O)n1N 314362 CXGQPWUJPOEWIF-UHFFFAOYSA-N 203.245 1.063 0 50 BDAA CCOC(=O)CNC(=O)c1cccc(C)c1 2859848 DKGJZABVHWZXTM-UHFFFAOYSA-N 221.256 1.288 0 50 BDAA biogenic,in-vitro COc1ccccc1OCCCCNCCO 2897916 FIEFEJTUAOFLNQ-UHFFFAOYSA-N 239.315 1.436 0 50 BDAA CC(C)=C[C@@H]1C=C(C)[C@H](C)[C@H]2C(=O)NNC(=O)[C@H]12 4151614 AGFYVJCJRQPJIS-IRCOFANPSA-N 248.326 1.558 0 50 BDAA COc1ccc(C)cc1Nc1ncnc(N)n1 8703317 RQHLXJUDMCWFHM-UHFFFAOYSA-N 231.259 1.514 0 50 BDAA C1=C(CCn2cnnc2)N2CCCN=C2S1 101139915 DUVOMNKSRFJLDA-UHFFFAOYSA-N 235.316 1.318 0 50 BDAA CCOC(=O)CNC(=O)[C@@H]1C[C@H]1c1ccccc1 2774320 XABNJDWQQWFRCN-NWDGAFQWSA-N 247.294 1.469 0 50 BDAA Cc1cc(N2C(=O)[C@@H]3CC[C@H](C)C[C@H]3C2=O)no1 101705481 CTPRSICAOYQUJR-FXBDTBDDSA-N 248.282 1.909 0 50 BDAA c1ccc(Cc2ncc3c(n2)CCNCC3)cc1 68150324 CZWQBSKNHUVZLI-UHFFFAOYSA-N 239.322 1.756 0 50 BDAA in-vivo CNC(=O)c1ccc(CN2CCCC2=O)cc1 30759019 PKQUQMFLSQCLCZ-UHFFFAOYSA-N 232.283 1.169 0 50 BDAA Cc1nonc1NS(=O)(=O)c1ccccc1 134635 FVFOTNBFDFNFLF-UHFFFAOYSA-N 239.256 1.179 0 50 BDAA CCCN1CCC(N2CCC[C@@H]2CO)CC1 757215 QALZMFJJONMUEY-CYBMUJFWSA-N 226.364 1.318 0 50 BDAA Cn1ncnc1S[C@@H]1CCCN=C1O 329771970 HDTILWAZDRLVGP-ZCFIWIBFSA-N 212.278 1.026 0 50 BDAA O=C(O)[C@H](c1ccccc1)N1CCCCC1=O 36960475 CQHQRANYGPPLRE-LBPRGKRZSA-N 233.267 1.825 0 50 BDAA CC[C@]1(c2ccc(OC)c(C)c2)NC(=O)NC1=O 41583547 JCLBGUXDOASRGJ-CYBMUJFWSA-N 248.282 1.448 0 50 BDAA CO[C@H]1C[C@@H](N(C)C(=O)c2snnc2C)C1 285879661 CDXCYXCOBOGLNM-OCAPTIKFSA-N 241.316 1.096 0 50 BDAA CN1C=CN(C(=O)OCc2ccccc2)C1 141634383 YEAZXYAURPVJAD-UHFFFAOYSA-N 218.256 1.999 0 50 BDAA COc1ccc(C(F)(F)F)nc1C=O 238354949 RNVLQZHILILWAU-UHFFFAOYSA-N 205.135 1.922 0 50 BDAA C[C@H]1CN(C)c2ccccc2CN1C(=O)CCN 237661600 BACJQQDMYBUPCD-NSHDSACASA-N 247.342 1.202 0 50 BDAA CC1(C)[C@H](NC(=O)C2CC2)[C@@H]2CCO[C@H]21 247266335 RLKQOPWXOVTMEQ-IVZWLZJFSA-N 209.289 1.326 0 50 BDAA CO[C@H](C)C(=O)NCc1ccc(Cl)cn1 182138550 JTOGLECHKVJAEX-SSDOTTSWSA-N 228.679 1.386 0 50 BDAA Ic1cnc2[nH]ncc2c1 66054403 NUGYPSIUBDHUFV-UHFFFAOYSA-N 245.023 1.563 0 50 BDAA in-vitro C[C@@H]1CCCN(CC(=O)N2CCC[C@@H](C)C2)C1 243446684 NEZMQXBGNRZNFF-CHWSQXEVSA-N 238.375 1.977 0 50 BDAA COc1nccc2[nH]nc(Br)c12 95628720 UZYHKPFKJSERQW-UHFFFAOYSA-N 228.049 1.729 0 50 BDAA in-vitro O=C(O)c1cnn2c(Br)cccc12 95707324 IUQQUPJRJKYUDO-UHFFFAOYSA-N 241.044 1.795 0 50 BDAA in-vitro Nc1cc(C(=O)O)ncc1Br 79048075 KHUNMLWXXVKEDU-UHFFFAOYSA-N 217.022 1.125 0 50 BDAA in-vitro CC[C@@H](N)C(=O)Nc1cnc2onc(C)c2c1 170049101 LLDBKSKICLNVJI-SECBINFHSA-N 234.259 1.207 0 50 BDAA c1c[nH]c(=NC2C[C@H]3CCC[C@@H]3C2)cn1 1875288597 OCHAWUCRTFMTLO-NXEZZACHSA-N 203.289 1.889 0 50 BDAA Cc1cc(N2CC[C@H]3C[C@@H]32)n2ncnc2n1 804688638 KYHWTFVTAHMKLS-IUCAKERBSA-N 215.260 1.031 0 50 BDAA CN(CCc1nccs1)Cc1cn[nH]c1 225535604 MLQWERHTBQENLU-UHFFFAOYSA-N 222.317 1.541 0 50 BDAA CC[C@H](O)Cn1cnc(=O)c2cc(OC)ccc21 408515797 PESHMERNAFJLOV-VIFPVBQESA-N 248.282 1.176 0 50 BDAA CC(C)CCC(=O)N(CCO)Cc1ncc[nH]1 1704328907 OWNGTWBMQBWNKU-UHFFFAOYSA-N 239.319 1.167 0 50 BDAA CNC(=O)N1CC[C@@]2(CCc3ccccc3O2)C1 336021508 YKMZSUJFJNPTFP-AWEZNQCLSA-N 246.310 1.796 0 50 BDAA CCOc1ncc(Br)cn1 15021395 GNSREVHIXMTHFA-UHFFFAOYSA-N 203.039 1.638 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CC2(CCNCC2)C1 21298730 HWLNKJXLGQVMJH-UHFFFAOYSA-N 226.320 1.607 0 50 BDAA in-vitro C[C@@H]1CCN(Cc2ccccc2)CCN1 22921689 PQJUKENLCKCHQX-GFCCVEGCSA-N 204.317 1.870 0 50 BDAA in-vitro c1ccc2c(c1)ncn2[C@H]1CCCNC1 35570765 JUMOLFANWQYULP-JTQLQIEISA-N 201.273 1.961 0 50 BDAA in-vitro CCC(=O)NC(=S)Nc1ccccc1 5421591 VAAVXYKSSAVAEI-UHFFFAOYSA-N 208.286 1.910 0 50 BDAA CCC(=O)NCc1ccc2c(c1)OCO2 5916247 TULFMIXQWNDACP-UHFFFAOYSA-N 207.229 1.442 0 50 BDAA C[C@H]1Cc2ccccc2N1C(=O)[C@@]1(F)CCNC1 163342002 GCMMLDGCOHMHIJ-IINYFYTJSA-N 248.301 1.666 0 50 BDAA CN1C(=O)/C(=C\c2cccc(O)c2)OC1=S 4579066 CEQQNVFOEKFVGE-RMKNXTFCSA-N 235.264 1.507 0 50 BDAA CC(C)NC(=O)C(=O)Nc1ccc(F)cc1F 4583692 AEXKSFDMCKFBGZ-UHFFFAOYSA-N 242.225 1.428 0 50 BDAA NC(=S)c1ccc(-n2ccnc2)cc1 158895 QUJXJNDFQWCYLF-UHFFFAOYSA-N 203.270 1.507 0 50 BDAA in-vitro Nc1nn2c(-c3cccs3)nnc2s1 4235009 XEMVVTSATQCRRK-UHFFFAOYSA-N 223.286 1.497 0 50 BDAA in-vitro CC[C@@H](C)NC(=O)c1cccc2c1C(=O)NC2=O 1875340143 NVCJLFRUVCXLPO-SSDOTTSWSA-N 246.266 1.099 0 50 BDAA CCn1ccnc1CN(C)Cc1cnn(C)c1C 65507559 OAFTULOFYRYTDE-UHFFFAOYSA-N 247.346 1.577 0 50 BDAA Nc1ccc(C(=O)O)c(Br)n1 238582907 HICQYDIVHYHIHD-UHFFFAOYSA-N 217.022 1.125 0 50 BDAA Cc1c(CC(=O)O)c(=O)oc2cc(O)ccc12 57614 OOGKDHCQSZAEQI-UHFFFAOYSA-N 234.207 1.434 0 50 BDAA biogenic COc1ccccc1Oc1cc(F)nc(N)n1 194197 NLDUUGHKVZWZCU-UHFFFAOYSA-N 235.218 1.999 0 50 BDAA OCCCNC1CCN(Cc2ccccc2)CC1 2545014 QLTWYVLPFXWGIX-UHFFFAOYSA-N 248.370 1.623 0 50 BDAA CSc1nnc(NC(=O)C(C)C)s1 4086549 BAJAWPVVLYWFRJ-UHFFFAOYSA-N 217.319 1.855 0 50 BDAA CNC1=NC(=O)[C@H](c2ccccc2)S1 6378898 MATCTTRKYAFCOX-QMMMGPOBSA-N 206.270 1.577 0 50 BDAA CCOC(=O)c1cnn(CC(F)(F)F)c1N 8699952 FZUUDRQUJRYPNV-UHFFFAOYSA-N 237.181 1.204 0 50 BDAA C[C@H]1CO[C@H](C)CN1CCc1ccncc1 225216292 FJNHWCPRAHWMHH-NWDGAFQWSA-N 220.316 1.733 0 50 BDAA Nc1ncc2cc(Br)[nH]c2n1 108328518 YWDKUALNKQRLGD-UHFFFAOYSA-N 213.038 1.303 0 50 BDAA O=C(O)[C@H]1CNC[C@@H]1c1cccc(F)c1 56958673 NKGQZNWWPOLORG-ZJUUUORDSA-N 209.220 1.213 0 50 BDAA COc1ncccc1-c1ccccc1C(N)=O 67688455 HMPQWDQJLVALEB-UHFFFAOYSA-N 228.251 1.856 0 50 BDAA COC(=O)Cn1ccc(=O)c2ccccc21 39473531 IYDOWWOCDFMIPL-UHFFFAOYSA-N 217.224 1.175 0 50 BDAA biogenic COc1ccc(N2C(=O)C=CC2=O)cc1 92512 XAHCEMQKWSQGLQ-UHFFFAOYSA-N 203.197 1.125 0 50 BDAA biogenic,in-vitro O=Cc1cn(Cc2ccc(Cl)cc2)nn1 12336514 MOLDCHBHDUZNPS-UHFFFAOYSA-N 221.647 1.792 0 50 BDAA C[C@@]12N=NC[C@H]1C(=O)N(c1ccccc1)C2=O 4721400 YDBRQTCAJKVGRJ-JOYOIKCWSA-N 229.239 1.401 0 50 BDAA CC[C@@H]1CCCN1C(=O)CCc1ncccn1 360154565 IWNUOEBPICKKHA-LLVKDONJSA-N 233.315 1.810 0 50 BDAA CC(C)[C@H]1OCC[C@@H]1CNCC1=CCCOC1 127728553 YBYBFPYCSYPXKP-ZIAGYGMSSA-N 239.359 1.984 0 50 BDAA C[C@@]1(NC(=O)CCc2cnc[nH]2)CC=CCC1 333774819 SSNCEIXDSLAIEN-CYBMUJFWSA-N 233.315 1.957 0 50 BDAA COc1cccc2c1O[C@@]1(O)CCN(C)C[C@H]1C2 71773421 ATSWJHVQQMWTTL-RISCZKNCSA-N 249.310 1.270 0 50 BDAA CC(=O)Nc1cccc2c1oc(=O)n2C 238092022 UWXOQVSZRXDRER-UHFFFAOYSA-N 206.201 1.090 0 50 BDAA COC(=O)c1cccc2c1C[C@H](C)NC2 238412846 RRDXDIICQQCJHA-QMMMGPOBSA-N 205.257 1.507 0 50 BDAA Cc1cnc(NC(=O)c2ccncc2F)o1 336582456 USXQRUDBOSHXKY-UHFFFAOYSA-N 221.191 1.769 0 50 BDAA C/C=C(\C)C(=O)NC[C@H](CC(C)C)C(=O)O 381155676 QAEXLQGGWCDCGB-CYNRKNSPSA-N 227.304 1.816 0 50 BDAA COC(=O)C12CC(Br)(C1)C2 196235066 UOHVTCOIYSLTIZ-UHFFFAOYSA-N 205.051 1.477 0 50 BDAA O=Cc1oc(Br)cc1C(=O)O 238627999 WZXLZJYEHOSMLQ-UHFFFAOYSA-N 218.990 1.553 0 50 BDAA Cc1ccccc1/C=C/C(=O)N1CC[C@H](CN)C1 178522766 ZBQPSVLDCOHHOX-KTRBRXNASA-N 244.338 1.815 0 50 BDAA COC(=O)Cc1nc(C(F)(F)F)ccc1OC 263624624 SBRPOQMHCSJXOP-UHFFFAOYSA-N 249.188 1.825 0 50 BDAA CC[C@@H](NC(=O)c1cn[nH]c1)c1ncc(C)[nH]1 584899863 VJGVCKFEVCDLFH-SECBINFHSA-N 233.275 1.322 0 50 BDAA Cc1nc(O)c(Oc2ccccc2)c(O)n1 670425653 APWDOMKMTFRIQZ-UHFFFAOYSA-N 218.212 1.989 0 50 BDAA COCC[C@@H]1CCCN(C(=O)C2CC(=O)C2)C1 670449557 CNXRQJSHPXSZDS-JTQLQIEISA-N 239.315 1.241 0 50 BDAA C[C@H](NC(=O)N1CCN(C)CC1)c1ccccc1 242748325 DGEIZXMGUVXGHM-LBPRGKRZSA-N 247.342 1.705 0 50 BDAA O=C(Nc1cnns1)c1cccc2cn[nH]c12 170605808 WLSZYPLCXYVGBC-UHFFFAOYSA-N 245.267 1.667 0 50 BDAA Cc1cc(N2CC[C@H]3NC(=O)CC[C@H]3C2)ccn1 664343764 MMFBZPQOCUBDNR-WCQYABFASA-N 245.326 1.495 0 50 BDAA CCC(=O)[C@H]1CCCN(Cc2cnc(C)nc2)C1 1529161409 IGXRNMQPIRCDAY-ZDUSSCGKSA-N 247.342 1.976 0 50 BDAA N=c1[nH]nc(CNC(=O)CC2=CCCC2)s1 1857689386 CDMFTUFLBKLJLV-UHFFFAOYSA-N 238.316 1.067 0 50 BDAA C[C@H]1CC[C@@H](C(=O)Nc2cccnc2)O1 121863267 DIWHSIXQVBRPRS-WPRPVWTQSA-N 206.245 1.588 0 50 BDAA CCO[C@@H](CC)C(=O)N1CCC[C@@H](C(=O)O)C1 136108846 NUZHGKDVRDZOOK-ZJUUUORDSA-N 243.303 1.125 0 50 BDAA CCO[C@H]1COCC[C@@H]1NC(=O)CCSC 353194358 TVURJMOYIGCABK-UWVGGRQHSA-N 247.360 1.050 0 50 BDAA CC(C)OCC(=O)NCc1cccn2nccc12 1772813685 OQICNNAGROMBEV-UHFFFAOYSA-N 247.298 1.376 0 50 BDAA O=C(O)[C@H]1CCCN(C(=O)c2ccccc2)C1 182860 BVUJBJCCSDLXPU-NSHDSACASA-N 233.267 1.623 0 50 BDAA in-vitro CC(C)(C)OC(=O)N[C@@H]1C[C@@H]2C[C@H](N)C[C@@H]21 1857782005 DMIZCRONWLBTES-AATLWQCWSA-N 226.320 1.637 0 50 BDAA COC[C@H](O)CS[C@@H]1CCSC1 1875318766 VYFNSUOPEGFYPY-JGVFFNPUSA-N 208.348 1.232 0 50 BDAA C=CC(=O)N1[C@H](C(=O)O)CC[C@H]1C(F)(F)F 1875366710 ZSCPJMXZFXAZLT-WDSKDSINSA-N 237.177 1.179 0 50 BDAA c1cnn(C[C@@H]2CCCN2C[C@H]2CCCCO2)c1 248130800 YMUZQQRZFXONHJ-UONOGXRCSA-N 249.358 1.917 0 50 BDAA O=C(CCC1CCC1)N[C@H]1C[C@@H](C(=O)O)C1 263200998 JYFIPYNLQLCIQU-AOOOYVTPSA-N 225.288 1.546 0 50 BDAA O=c1c2ccccc2ncn1-c1ccccn1 22501457 IDTVSIRWEVWAFW-UHFFFAOYSA-N 223.235 1.781 0 50 BDAA CC(=O)CCS(=O)(=O)c1ccccc1 80222 XBBVTJOAYYZFPW-UHFFFAOYSA-N 212.270 1.439 0 50 BDAA CCOC(=O)CC1=NN(c2ccccc2)C(=O)C1 473003 YSNRXCNLMQFZGG-UHFFFAOYSA-N 246.266 1.733 0 50 BDAA CCOC(=O)c1[nH]c(C=O)c(C(=O)O)c1C 2155791 BGFLKFXXEDJGOZ-UHFFFAOYSA-N 225.200 1.011 0 50 BDAA C[C@@H](c1nnc2n1CCSCC2)n1cccn1 2356144664 IAURGIVDESEQPG-VIFPVBQESA-N 249.343 1.373 0 50 BDAA C[C@H]1CSC[C@@H]1Nc1ncc(F)cn1 306986174 ONGCLYJSCXLPMR-XPUUQOCRSA-N 213.281 1.779 0 50 BDAA CCOC(=O)[C@H](N)Cc1c[nH]c2ccc(O)cc12 53270980 HIHZWVKQSWRKCO-LLVKDONJSA-N 248.282 1.306 0 50 BDAA O=C(O)Cc1ccnc(Br)c1 21984941 SJFRXYCVLZOAEU-UHFFFAOYSA-N 216.034 1.471 0 50 BDAA CCCN1CCC(N(CC)CCN(C)C)CC1 19636868 ZVSKCAFIZRYDMJ-UHFFFAOYSA-N 241.423 1.744 0 50 BDAA c1cncc(NCCN[C@H]2CCSC2)c1 65404825 PALZLRKGFMTXJS-NSHDSACASA-N 223.345 1.589 0 50 BDAA C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1O 66351513 YMSRLPJZNWGMAM-HTQZYQBOSA-N 201.266 1.234 0 50 BDAA COC(=O)c1nc(C)c(C)nc1Cl 144324009 ZMEHVCWAKDWCHV-UHFFFAOYSA-N 200.625 1.533 0 50 BDAA O=c1cc(Cl)n(Cc2ccccc2)c(=O)[nH]1 38339780 ASQJYDTXWTWENK-UHFFFAOYSA-N 236.658 1.238 0 50 BDAA Cc1nnnn1Cc1sccc1Cl 253393467 XULMZLYTRZWVLX-UHFFFAOYSA-N 214.681 1.745 0 50 BDAA Cc1cnccc1NCCNC(=O)[C@H]1CCCO1 219341041 IKLKEABMVKRUKY-GFCCVEGCSA-N 249.314 1.097 0 50 BDAA O=C(Nc1cncc(F)c1)[C@@H]1CC12CC2 335528301 GRGFEGDIXNQGGU-VIFPVBQESA-N 206.220 1.959 0 50 BDAA CSC1(C(=O)N2CCC[C@@H]2CF)CC1 335978363 IIEKZMVTEOWYAH-MRVPVSSYSA-N 217.309 1.843 0 50 BDAA Cn1ccc(C(=O)N[C@H]2CC[C@H](F)C2)c1 336557598 AFYUGWIIYKWZOW-UWVGGRQHSA-N 210.252 1.646 0 50 BDAA CCOC(=O)C1(C(=O)OCC)C[C@@H]2CC[C@@H]2C1 43761711 TVAZRZBZVSYBOB-AOOOYVTPSA-N 240.299 1.919 0 50 BDAA CC(C)(C)OC(=O)N1[C@H]2CC[C@H](N)[C@@H]1CC2 83050266 LJSMXQVRQBFKNF-GUBZILKMSA-N 226.320 1.876 0 50 BDAA Cn1cnc2c1c(=N)ncn2Cc1ccccc1 334139035 YJMRLOOGRKRJGI-UHFFFAOYSA-N 239.282 1.298 0 50 BDAA CC[C@]1(C)NC(=O)N(c2ccc(F)cc2)N1 334160672 JPVFZUYMMZYNPD-LLVKDONJSA-N 223.251 1.986 0 50 BDAA Cc1ccc(S(=O)(=O)N2CC[C@H]2C)cc1 96332036 LAQQJOLVFQMWPB-SNVBAGLBSA-N 225.313 1.778 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]3C[C@H]2[C@H]1C3=O 238850457 BSRHWVOTMNLLAN-QEYWKRMJSA-N 237.299 1.831 0 50 BDAA CC[C@@]1(NC(C)=O)C[C@H]2C[C@H](NC(C)=O)[C@H]1C2 252004520 OBTSGLGNCFDFPY-FVCCEPFGSA-N 238.331 1.206 0 50 BDAA CCc1nc(-c2cncnc2)n(CC(C)(C)O)n1 823562732 SNSABIWLUVIODM-UHFFFAOYSA-N 247.302 1.068 0 50 BDAA CN1C[C@@H]2CCC[C@H]1CN(C(=O)c1ccco1)C2 670471204 KYGSKKJZFZHNBI-RYUDHWBXSA-N 248.326 1.836 0 50 BDAA CCOc1ccnc(N2CCO[C@@H](C3CC3)C2)n1 670472802 LRKSXQYXBULWPN-LLVKDONJSA-N 249.314 1.491 0 50 BDAA Cc1cc2c[nH]nc2cc1[C@@H]1C[C@@H](N)CCN1 757213941 SCBPHCALGLUTMS-GWCFXTLKSA-N 230.315 1.623 0 50 BDAA C[C@@H]1C[C@@H](N)CN(C(=O)OC(C)(C)C)C1 84237586 PLLHWQMECGKRCY-RKDXNWHRSA-N 214.309 1.591 0 50 BDAA in-vitro Nc1cccc(S(=O)(=O)CC2CC2)c1 85477208 UPWYOJMXTOBNKF-UHFFFAOYSA-N 211.286 1.453 0 50 BDAA in-vitro CCc1nccn1CCO[C@@H]1CCCCO1 187697065 YRIQIMRXDIPCQA-GFCCVEGCSA-N 224.304 1.989 0 50 BDAA CC[C@H](NC(=O)c1csnc1C)C(=O)O 190904171 NKYRUECCURIPME-ZETCQYMHSA-N 228.273 1.045 0 50 BDAA C[C@H]1CCCN1S(=O)(=O)NC1(C)CCC1 195574558 QSHQYWIQBZQKAB-VIFPVBQESA-N 232.349 1.248 0 50 BDAA CC(C)CS(=O)(=O)N[C@H]1CCC[C@@H]1N(C)C 1616092994 KBKFNPCYRPMXTH-QWRGUYRKSA-N 248.392 1.045 0 50 BDAA NC(=O)c1scc(Br)c1N 228907220 NBSUCRGJFNARQP-UHFFFAOYSA-N 221.079 1.192 0 50 BDAA C=CC(=O)NCCOC1CCSCC1 1336681497 LRUPPTMVUXSJHV-UHFFFAOYSA-N 215.318 1.201 0 50 BDAA Cc1c[nH]c(-c2nccn2CCC(C)(C)O)n1 1857713065 BXUPMZFDMXUFMP-UHFFFAOYSA-N 234.303 1.743 0 50 BDAA CCc1c(C)noc1NC(=O)c1cnc(C)cn1 1529118886 PQNSBGWOFCGEET-UHFFFAOYSA-N 246.270 1.896 0 50 BDAA CC(C)CN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 101512784 SQUPUUGLTAUWET-UKKRHICBSA-N 219.284 1.450 0 50 BDAA in-vitro c1cc2c(cc1[C@@H]1CCCN1)OCCO2 3410625 LSNPFVDQLTUQCE-JTQLQIEISA-N 205.257 1.882 0 50 BDAA in-vitro Cc1cc(C(=O)N(C)C2CC2)nn1C(F)F 335704186 NDGFLXUMKYMQRN-UHFFFAOYSA-N 229.230 1.821 0 50 BDAA COc1cncc(O)c1C(=O)OC(C)(C)C 35270436 WTCHQCGVBIOVGX-UHFFFAOYSA-N 225.244 1.751 0 50 BDAA in-vitro N=C(N)SCCCCCSC(=N)N 12342735 XLBLCLRBVDWBFV-UHFFFAOYSA-N 220.367 1.410 0 50 BDAA CCc1ccccc1CC(=O)NC[C@@H](O)C1CC1 225497593 PBRHHYMZRHQMEK-CQSZACIVSA-N 247.338 1.679 0 50 BDAA CCCC[C@@H](C)C(=O)N[C@@H](C)c1nnnn1C 225703679 ULKCVGMNDVTGOR-BDAKNGLRSA-N 239.323 1.214 0 50 BDAA CC[C@@H](CO)N1CC(=O)Nc2ccccc2C1 864234617 XVMRVYQBQKNYRE-NSHDSACASA-N 234.299 1.212 0 50 BDAA CCN(CC)[C@@H]1CCN(C(=O)N2CCC2)C1 1875286525 VKMRWUOOGVTKDV-LLVKDONJSA-N 225.336 1.228 0 50 BDAA Cc1n[nH]cc1-c1noc([C@@](C)(O)C2CC2)n1 1875270399 FPVSHGKVPKUKRW-NSHDSACASA-N 234.259 1.386 0 50 BDAA C=CC(=O)N[C@@H]1COc2cc(Cl)ccc2C1 888098414 DWDANBYEZCYYQJ-JTQLQIEISA-N 237.686 1.946 0 50 BDAA CCOc1ccccc1CN1CCN(C)CC1 19537567 DLEBZFMYMCTZIA-UHFFFAOYSA-N 234.343 1.833 0 50 BDAA Cc1ccccc1[C@@H]1CN([C@@H](C)C(=O)O)CCO1 237511301 SZWKQYVKIWOBTQ-AAEUAGOBSA-N 249.310 1.841 0 50 BDAA Cn1cc(CN2CCC[C@@](C)(F)C2)cn1 335364401 XMQFORYTSAONOK-LLVKDONJSA-N 211.284 1.744 0 50 BDAA CC1(C)CCC[C@@]1(O)CNc1ncccn1 378745322 LIFLZUKJKPWLEH-GFCCVEGCSA-N 221.304 1.830 0 50 BDAA CCc1onc(C)c1CN1CCNCC1(C)C 923291843 GTWXGWYFUCWSNM-UHFFFAOYSA-N 237.347 1.729 0 50 BDAA N[C@@H](C(=O)O)C12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3 2332241359 NJRFVURYVWPLKB-OGSZZHRCSA-N 209.289 1.615 0 50 BDAA CC(C)(C)C1=NN(C=O)[C@](O)(C(F)(F)F)C1 32583 HEEFNVYWKGMWGW-MRVPVSSYSA-N 238.209 1.502 0 50 BDAA Cc1ccc(NC(=O)CSCC(=O)O)cc1 168611 RXHIHKOQEFDAFN-UHFFFAOYSA-N 239.296 1.751 0 50 BDAA C[C@]1(c2ccc3ccccc3c2)NC(=O)NC1=O 188915 IZHDQRZCNDMXAH-CQSZACIVSA-N 240.262 1.894 0 50 BDAA CC[C@H](Cc1ccc2c(c1)OCO2)NC 2508349 USWVWJSAJAEEHQ-SNVBAGLBSA-N 207.273 1.956 0 50 BDAA in-vitro COc1cccc(NC(=O)CN(C)C)c1 2862304 GVMCAGVSNBCBMI-UHFFFAOYSA-N 208.261 1.195 0 50 BDAA CCCCO[C@@H](C)n1cc(F)c(=O)[nH]c1=O 2943337 ZVCTZRNYMFGWGV-ZETCQYMHSA-N 230.239 1.011 0 50 BDAA CC(C)C(=O)N[C@H](CC(=O)O)c1ccccc1 3121464 MXINFBPZEKFXRI-LLVKDONJSA-N 235.283 1.975 0 50 BDAA CC(C)(C)OC(=O)Nc1nc(CO)cs1 8698498 OWLBQQTUOQLZST-UHFFFAOYSA-N 230.289 1.982 0 50 BDAA CCCCOC(=O)C(C(C)=O)C(C)=O 100812469 FKUJTCIOHWCNON-UHFFFAOYSA-N 200.234 1.124 0 50 BDAA CNC[C@H]1CCN(C(=O)OC(C)(C)C)C1 67801459 WUTNESNBEPKXRB-SECBINFHSA-N 214.309 1.463 0 50 BDAA in-vitro CC1(C)[C@@H]2C(=O)N(c3cccc(O)c3)C(=O)[C@H]21 100162610 SZWGTXQUSSHNMO-UWVGGRQHSA-N 231.251 1.538 0 50 BDAA O=C(Nc1cccc(-n2cnnn2)c1)C1CC1 27226409 JQTYBISXFIAULO-UHFFFAOYSA-N 229.243 1.011 0 50 BDAA CN(C)C(=O)c1nn(C)c2ccccc12 213416193 OHVFJLYIJMRILH-UHFFFAOYSA-N 203.245 1.275 0 50 BDAA Cc1cnc(C)c(NCCc2ccn(C)n2)n1 231038616 NSMHFYRJNQDOEE-UHFFFAOYSA-N 231.303 1.482 0 50 BDAA C[C@](O)(CO)CCCOCc1ccccc1 34364346 GLFMGAVQLCMUGG-CYBMUJFWSA-N 224.300 1.727 0 50 BDAA c1cnc2c(OC[C@H]3CNCCO3)cccc2c1 76688484 QJQBOMZGQNXIDZ-GFCCVEGCSA-N 244.294 1.602 0 50 BDAA CC1(C)C[C@@H]1C(=O)Nc1cncc(C(=O)O)c1 232853146 NHUGECNPZDEOAF-SECBINFHSA-N 234.255 1.764 0 50 BDAA Cn1cc(-c2cc(=O)[nH]c([C@H]3CC3(C)C)n2)cn1 236117492 MCYZZIQHMLMVCG-SECBINFHSA-N 244.298 1.684 0 50 BDAA CCCCO[C@H]1C[C@@H](N(C)CC(=O)O)C1(C)C 236861297 QFOWPUOWYUERKN-MNOVXSKESA-N 243.347 1.987 0 50 BDAA C[C@@H]1CN(C(=O)CCN)[C@@H](c2ccccc2)CO1 237410040 WYZKQAIULGZMIN-DGCLKSJQSA-N 248.326 1.324 0 50 BDAA FC1(F)CCN(c2ncnc3[nH]ccc23)C1 334263958 KISPQTNYXLSDNZ-UHFFFAOYSA-N 224.214 1.803 0 50 BDAA Cc1occc1SCCOCCO 131402007 VZXAMLNVRYMZPU-UHFFFAOYSA-N 202.275 1.689 0 50 BDAA O=C(c1ccncc1)N1CCC[C@@H]1C(F)F 334976635 ZHSMQZVYYNXDCL-SECBINFHSA-N 226.226 1.951 0 50 BDAA COC(=O)[C@H](C)Nc1ccc(N2CCC2=O)cc1 281313150 UQQQMWBYKPMBAI-VIFPVBQESA-N 248.282 1.397 0 50 BDAA c1ccc(CN2CC[C@]23CCNC3)cc1 91361799 HVFOGWYVURWQFX-ZDUSSCGKSA-N 202.301 1.624 0 50 BDAA COC(=O)C1CCN(c2ccc(C=O)cc2)CC1 95495898 RAUWWZYIZSMSRL-UHFFFAOYSA-N 247.294 1.889 0 50 BDAA C[C@H](CCCN)NC(=O)c1ccc(Cl)o1 295365608 ZVZPNJUMVWMWMW-SSDOTTSWSA-N 230.695 1.790 0 50 BDAA O=C(O)C1[C@H]2C[C@H]3C(C(=O)O)[C@@H]4C[C@H]1[C@@H]1[C@H]2[C@@H]3[C@H]41 257357169 MLCKZXZLBVXZET-PUMDMKRDSA-N 248.278 1.166 0 50 BDAA O=C(NC1Cc2ccccc2C1)c1ccc[nH]1 183569474 NFDAGLKYEXBNHG-UHFFFAOYSA-N 226.279 1.912 0 50 BDAA CCCS(=O)(=O)N[C@@H](C)c1cccc(C)n1 534633061 KPWWUBZEKYYUBL-JTQLQIEISA-N 242.344 1.780 0 50 BDAA Fc1ccccc1-n1cnnc1[C@H]1CCNC1 216674719 DLTVCGODKPRJBZ-VIFPVBQESA-N 232.262 1.483 0 50 BDAA N[C@@H]1COc2cc(Br)cc(F)c21 238651076 VKGYVOSAOJCKDK-ZCFIWIBFSA-N 232.052 1.980 0 50 BDAA Cc1c(Cl)nc2c(F)cccn2c1=O 725243986 CKWYZYLMPUMEAX-UHFFFAOYSA-N 212.611 1.795 0 50 BDAA O=C1CC[C@@H](NC2(c3ccccc3)CC2)CCN1 584889556 LUCCLYBIIWIBED-CYBMUJFWSA-N 244.338 1.934 0 50 BDAA CCSCc1nc2csnc2c(=O)[nH]1 585137266 PMSSVMWMWQJUBQ-UHFFFAOYSA-N 227.314 1.633 0 50 BDAA CNC(=O)c1csc(Br)n1 85210253 IIVIJFKYLPGNBP-UHFFFAOYSA-N 221.079 1.265 0 50 BDAA in-vitro C[C@@H](O)CN1CCC(OC[C@H]2CCCO2)CC1 170091658 PKDCRMJGLIADQR-DGCLKSJQSA-N 243.347 1.027 0 50 BDAA Cn1cc(CCOC(=O)[C@H]2C[C@H]3CC[C@H]2C3)cn1 734286181 DWGPPRBJPVDGGR-DRZSPHRISA-N 248.326 1.942 0 50 BDAA CON(C)C(=O)C1CCC(F)(F)CC1 118026637 QGDRGVWTVHQUOL-UHFFFAOYSA-N 207.220 1.832 0 50 BDAA in-vitro C[C@H](Cc1ccsc1)N(C)CC(=O)O 225454244 QOPRHCRQAMRNSD-MRVPVSSYSA-N 213.302 1.696 0 50 BDAA CC/C(C)=C/CCN1C[C@@H]2CNC[C@]2(CO)C1 1772819041 NZQUJWWIHRXXRH-ODYZYYDOSA-N 238.375 1.247 0 50 BDAA Cc1nc[nH]c1CC(=O)N1C[C@H]2C[C@@]2(C)C1 1772819436 UIWIPCQFLMKTAM-SKDRFNHKSA-N 219.288 1.129 0 50 BDAA CC(=O)Oc1ccc(NCC(=O)O)cc1 5833404 RTBPIHJOHSURGP-UHFFFAOYSA-N 209.201 1.108 0 50 BDAA C=CC(=O)N[C@@H]1CCO[C@@H](CC(C)C)C1 820437418 GHMSIUPYSQCHPF-MNOVXSKESA-N 211.305 1.882 0 50 BDAA CCO/C=C1\N=C(c2ccccc2)OC1=O 12403085 SJHPCNCNNSSLPL-NTMALXAHSA-N 217.224 1.868 0 50 BDAA CN(C(=O)OCc1ccccc1)C1CNC1 12955425 IRHDBQQHWJBIMM-UHFFFAOYSA-N 220.272 1.227 0 50 BDAA Cc1nc[nH]c1-c1nccn1[C@H]1CCN(C)C1 1857733670 UBBJFIMLKLXHKW-JTQLQIEISA-N 231.303 1.458 0 50 BDAA COc1cc(CC(=O)O)cc(OC)c1OC 39237 DDSJXCGGOXKGSJ-UHFFFAOYSA-N 226.228 1.340 0 50 BDAA biogenic,in-vitro C[C@@H]1CN(CC(=O)O)[C@H](c2ccccc2)CO1 253433417 WQJNHAJSBOGWED-PWSUYJOCSA-N 235.283 1.533 0 50 BDAA C=CC(=O)Nc1cccc2c1CCN(C)C2=O 863971133 GPNOKDUMXWJKTF-UHFFFAOYSA-N 230.267 1.439 0 50 BDAA CNC(=O)c1c(C)cccc1NC(=O)C1CC1 1875252884 NFDLOOXWGQCVKN-UHFFFAOYSA-N 232.283 1.703 0 50 BDAA C[C@@H](CO)n1ncc2cc(N(C)C)ccc2c1=O 899353725 XICSNORQHQMKLH-VIFPVBQESA-N 247.298 1.016 0 50 BDAA COC(=O)c1ccccc1CS(C)(=O)=O 139145 BFWVGQGASUNLPB-UHFFFAOYSA-N 228.269 1.018 0 50 BDAA Nc1ccc(C(=O)O)c(NC(=O)c2ccco2)c1 306968 UPOPAKLYGGNQTK-UHFFFAOYSA-N 246.222 1.812 0 50 BDAA C[C@@H](O)[C@H](N)C(=O)Nc1ccc2ccccc2c1 2572095 UJFAUIPJOQKLMK-RNCFNFMXSA-N 244.294 1.486 0 50 BDAA in-vitro C[C@H](Oc1ccc(-n2cncn2)cc1)C(=O)O 4290628 JHDUKKLODZSVFM-QMMMGPOBSA-N 233.227 1.119 0 50 BDAA Cc1cc(C)nc(NC(=O)c2cc(C)on2)n1 4805763 AOBWFTXNWLSOLX-UHFFFAOYSA-N 232.243 1.642 0 50 BDAA NNc1cc(Br)ccc1C(=O)O 113207264 DRQGPUIZIISGCM-UHFFFAOYSA-N 231.049 1.433 0 50 BDAA COC(=O)[C@H](C)Oc1ccc2c(c1)OCO2 1459140 OWWUVCPUNQXVEC-ZETCQYMHSA-N 224.212 1.356 0 50 BDAA CCCCS(=O)(=O)N1C[C@@H](C)O[C@H](C)C1 1732478 SRZAUGSIJPILEY-NXEZZACHSA-N 235.349 1.226 0 50 BDAA CC(C)[C@H](CNC(=O)OC(C)(C)C)C(=O)O 36533503 IGJIQZVMCRTQQX-QMMMGPOBSA-N 231.292 1.868 0 50 BDAA in-vitro Cc1nc2c(Cl)nc(Cl)nc2n1C 220672377 ROQDXPSEHZRJGV-UHFFFAOYSA-N 217.059 1.979 0 50 BDAA Cc1nsc(N2[C@H]3CC[C@H]2CC(=O)C3)n1 131706203 QWSMOLMXAJTERU-YUMQZZPRSA-N 223.301 1.547 0 50 BDAA C[C@@H]1CN(C(=O)[C@H]2CCOC2)C[C@@H](C)S1 227250005 PDVAZUJZFCYZHO-BBBLOLIVSA-N 229.345 1.375 0 50 BDAA CCc1cccc(CN2C[C@@H](C)[C@H](C(N)=O)C2)c1 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Cc1nc(C(=O)N[C@H]2C=CCCC2)no1 124372804 MLXGIYAJLGUMIP-QMMMGPOBSA-N 207.233 1.217 0 50 BDAA N[C@H](C(=O)O)[C@@H]1CCCc2ccccc21 76914524 QRDRVXBAMXIQMZ-MNOVXSKESA-N 205.257 1.518 0 50 BDAA C[C@H](O)CN(C)C1CCC(F)(F)CC1 334450657 SEHZNQFIGJJSNH-QMMMGPOBSA-N 207.264 1.877 0 50 BDAA Cc1nccc(COC(=O)[C@@H]2[C@@H]3CCCO[C@@H]32)n1 368450235 PWCSSBFVYLJGDN-TUAOUCFPSA-N 248.282 1.253 0 50 BDAA CC(=O)N(C)c1cccc(Br)n1 38537409 ROJDZKLSUROPIP-UHFFFAOYSA-N 229.077 1.827 0 50 BDAA in-vitro Nc1cc(CN2CCC[C@@H]2C(F)F)ccn1 335176023 UNXBGEYUUHTTPE-SECBINFHSA-N 227.258 1.893 0 50 BDAA O=C1CCCC/C=C\CS(=O)(=O)C1 45027659 VISYCPISEQLSPI-HYXAFXHYSA-N 202.275 1.101 0 50 BDAA C1CC(c2nc([C@H]3CN4CCC[C@@H]4CO3)no2)C1 225599780 HYNXAULQTVKROM-GHMZBOCLSA-N 249.314 1.873 0 50 BDAA O=C(N[C@@H]1C[C@@H]2OCC[C@@H]21)C(=O)c1ccccc1 222633283 LHSYHLAJRNXRKW-UTUOFQBUSA-N 245.278 1.163 0 50 BDAA CCOC(=O)c1nc(N)sc1C(F)(F)F 238855050 QHEFEANTTIMHSI-UHFFFAOYSA-N 240.206 1.921 0 50 BDAA CCOC(=O)c1ccc(-n2[nH]c(C)cc2=O)cc1 95952941 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CCOC(=O)c1c[nH]cc1C(=O)OCC 56872 QKXBVVVYILIRDO-UHFFFAOYSA-N 211.217 1.368 0 50 BDAA in-vitro COC(=O)c1cc(OC)cc(C(=O)O)c1 2513856 PMYOJVWSJTZGDJ-UHFFFAOYSA-N 210.185 1.180 0 50 BDAA in-vitro Cc1ccc([C@](O)(CCN)C(F)(F)F)o1 8981498 LGRROCWYDUUILY-MRVPVSSYSA-N 223.194 1.687 0 50 BDAA in-vitro Cc1nc(C)c(C(=O)N2C[C@H]3C[C@@]3(C)C2)o1 1772818137 MZEGPWCHPDTSNX-SKDRFNHKSA-N 220.272 1.773 0 50 BDAA CN(C(=O)CCCC(=O)O)c1ccccc1 16890919 VGVNCIIEPIFEPO-UHFFFAOYSA-N 221.256 1.904 0 50 BDAA CCN1CCn2c(nc3ccccc32)C1 19855369 KUZYYGIFIGJVDI-UHFFFAOYSA-N 201.273 1.872 0 50 BDAA CC(C)(C)OC(=O)NC[C@H]1CC(F)(F)CN1 169804965 KEWAAHJOSNDLHV-SSDOTTSWSA-N 236.262 1.508 0 50 BDAA COc1ccc(C(=O)CO)cc1Cl 12505420 OEGWXGIQCWTOPY-UHFFFAOYSA-N 200.621 1.524 0 50 BDAA in-vitro COC(OC)c1cccc(C(=N)NO)c1 1848350204 RISRLPACMWYLCG-UHFFFAOYSA-N 210.233 1.282 0 50 BDAA C=CC(=O)Nc1ccn(C[C@@H]2CCOC2)n1 888098512 JNMFICFWPVXZJT-VIFPVBQESA-N 221.260 1.044 0 50 BDAA Fc1ccc(OCCCN2CCOCC2)cc1 19607544 DZPJXEVGSIJYMR-UHFFFAOYSA-N 239.290 1.927 0 50 BDAA CNc1ccc(NC(=O)[C@H](C)n2cccn2)cn1 262268558 SEPODVAISKFYRT-VIFPVBQESA-N 245.286 1.520 0 50 BDAA Cc1nc([C@@H]2CCCCN2Cc2ccon2)n[nH]1 408473335 QEYRRONKGSWFRK-NSHDSACASA-N 247.302 1.828 0 50 BDAA Cc1nc[nH]c1CNC(=O)[C@H]1C[C@H]1C1CC1 333074702 VRVOKYCOHRAKLN-UWVGGRQHSA-N 219.288 1.380 0 50 BDAA C[C@@H](C(N)=O)N1CCC2(CCCCCC2)C1 670453191 FUYBPRRRDONHNZ-NSHDSACASA-N 224.348 1.907 0 50 BDAA Cc1nc2ccnn2c(-c2cnn(C)c2)c1C 2100555631 ZOSXFBMVTRFJQJ-UHFFFAOYSA-N 227.271 1.747 0 50 BDAA CC[C@@H](NC(=O)Nc1ccccc1)C(=O)O 314063 GXCFAXUHECFUJY-SECBINFHSA-N 222.244 1.671 0 50 BDAA CCC(=O)OCc1cc2ccccc2[nH]c1=O 1264352 OFLUUTLZAGJFSX-UHFFFAOYSA-N 231.251 1.981 0 50 BDAA COc1cccc(C(=O)OCCCN(C)C)c1 1823255 ZZBOPNRAXNKEJH-UHFFFAOYSA-N 237.299 1.804 0 50 BDAA N[C@@H](Cc1ccccc1C(F)(F)F)C(=O)O 2169780 IOABLDGLYOGEHY-QMMMGPOBSA-N 233.189 1.660 0 50 BDAA COCCCNCc1ccccc1OC 2555544 FGXNVMYJKDGSOL-UHFFFAOYSA-N 209.289 1.821 0 50 BDAA NC(=S)c1cccc(NC(=O)C2CC2)c1 4207219 KIQYNSJQHTZBFX-UHFFFAOYSA-N 220.297 1.669 0 50 BDAA Cc1nn(C)c2[nH]c3ccccc3c(=O)c12 4543175 SAAYKVOWLGPGDF-UHFFFAOYSA-N 213.240 1.723 0 50 BDAA Cc1ccc(NC(=O)[C@H]2CCC(=O)N2)c(C)c1 6658239 KJQVNTRVLSNHND-LLVKDONJSA-N 232.283 1.521 0 50 BDAA Cn1nncc1C(=O)N1CCC[C@H]1C1CCCC1 225604338 VTYFIJLIAMVUER-NSHDSACASA-N 248.330 1.610 0 50 BDAA O=C(NCC(F)(F)F)[C@H]1C[C@@H]1C(F)F 225748975 PXWLCVLWLFBJMC-IMJSIDKUSA-N 217.137 1.566 0 50 BDAA COC(=O)c1ccccc1OCCCN(C)C 2822326 RZUXRDICAGZMSM-UHFFFAOYSA-N 237.299 1.804 0 50 BDAA COc1cc(C[C@@H](C)N)cc2c1OCO2 2001082 YQYUWUKDEVZFDB-SSDOTTSWSA-N 209.245 1.314 0 50 BDAA in-man CC(C)Cc1nc(-c2ccc(C(N)=O)cc2)n[nH]1 67673005 RVJMZNUHWHAWQO-UHFFFAOYSA-N 244.298 1.769 0 50 BDAA O=C(O)/C=C\C(=O)Nc1ccc(F)cc1F 29786487 DVBSHLGHHLTWPZ-ARJAWSKDSA-N 227.166 1.544 0 50 BDAA CNC(=O)CCc1ccc(OC)c(OC)c1 20459967 SPVFMJNOROBLGX-UHFFFAOYSA-N 223.272 1.382 0 50 BDAA CC[C@@H](C)NC(=O)c1cc(C(C)=O)c[nH]1 1404023 AIAMKGUQGLECPB-SSDOTTSWSA-N 208.261 1.746 0 50 BDAA O=C(O)[C@@H]1CCCN1C(=O)CCc1cccnc1 37435363 VLNRDOOILPXAOE-NSHDSACASA-N 248.282 1.090 0 50 BDAA CC(C)(C)OC(=O)N1CCOC[C@@]1(C)C(=O)O 38538356 OWKAFGALKWOGOO-NSHDSACASA-N 245.275 1.097 0 50 BDAA in-vitro C[C@H]1CN(c2nccc3occc23)C[C@@H]1C(=O)O 235725686 HHUWBXZRGJCGQO-WPRPVWTQSA-N 246.266 1.985 0 50 BDAA CC1(C(=O)N[C@H]2CC[C@@H](F)C2)COC1 335794245 SEHLKNJJBBRUBV-SFYZADRCSA-N 201.241 1.030 0 50 BDAA CC(C)NC(=O)[C@H]1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)O 79387329 XWRKIOGRAKZBPG-XFWSIPNHSA-N 225.288 1.258 0 50 BDAA C[C@H]1[C@@H](C(=O)N(C)c2cccnc2)C1(F)F 334183929 CTACEXHZZOPPNH-CBAPKCEASA-N 226.226 1.946 0 50 BDAA C[C@@H]1CN(Cc2cc[nH]n2)CCC1(F)F 291451306 CMDQLZVNUJKTSK-MRVPVSSYSA-N 215.247 1.887 0 50 BDAA COC[C@@H]1CCN(CCc2ccccn2)C1 244708209 KPMCCJPFLXSNGK-GFCCVEGCSA-N 220.316 1.592 0 50 BDAA Cc1ccc(C)n1CCC(=O)Nc1ncc[nH]1 253412950 SOSAQSWGIHYMRA-UHFFFAOYSA-N 232.287 1.857 0 50 BDAA CC(C)(C)OC(=O)N1CCC[C@H]([C@@H]2C[C@@H]2N)C1 259218187 JTZPMOKTICLZRH-DCAQKATOSA-N 240.347 1.981 0 50 BDAA O=C(O)CN1CCC[C@H](Nc2ccccc2)C1 262761381 JOBKCRNIJSOAFJ-LBPRGKRZSA-N 234.299 1.648 0 50 BDAA CC(C)CN1CCN(C2CC(C(=O)O)C2)CC1 725376488 BNLUHAIPYKWXKV-UHFFFAOYSA-N 240.347 1.123 0 50 BDAA CC(C)[C@@H]1CCCN(CCn2cnnc2)C1 820759407 GSZVEVIFTRZJNK-GFCCVEGCSA-N 222.336 1.646 0 50 BDAA Oc1nc2ccc(CN[C@H]3CCCOC3)cc2[nH]1 584885032 IHPDWILYZGESGC-JTQLQIEISA-N 247.298 1.537 0 50 BDAA C[C@@H](C(=O)NOC1CCOCC1)n1cccc1 1342931227 GGFQRJANUIZNAH-JTQLQIEISA-N 238.287 1.276 0 50 BDAA CCOC(=O)C12CCC(CN)(CC1)OC2(C)C 1772770063 MAWZQNDOXWJQAG-UHFFFAOYSA-N 241.331 1.616 0 50 BDAA Cc1cc(C(=O)NC(C)(C)[C@@H](C)O)ns1 278377239 ITUJPWAFLMPRJD-SSDOTTSWSA-N 228.317 1.341 0 50 BDAA COc1cccc(C2=NNC(=O)[C@H]2C)c1 634583343 RMYDUFTYZPIAAN-ZETCQYMHSA-N 204.229 1.165 0 50 BDAA CC(C)[C@](C)(O)CNC[C@H]1CCC=CO1 194452757 OMDXDLGXKIHUSC-VXGBXAGGSA-N 213.321 1.676 0 50 BDAA CC[C@@H]1C(=O)NCCN1C[C@@](C)(OC)C1CC1 585117659 QFMNRFFOZMXUSK-DGCLKSJQSA-N 240.347 1.012 0 50 BDAA NC(=O)C[C@H]1CCCCN1Cc1cccc(O)c1 92589040 GECBSAXKPHLETA-GFCCVEGCSA-N 248.326 1.622 0 50 BDAA Nc1nc(CCCNCc2cnc[nH]2)cs1 1506406480 LMRMSCSMTRMXNG-UHFFFAOYSA-N 237.332 1.171 0 50 BDAA CCc1nccn1C[C@@H](C)NCCc1cnc[nH]1 1506422722 SOPBJDGMTUCION-LLVKDONJSA-N 247.346 1.389 0 50 BDAA Brc1ccc(-c2nn[nH]n2)cc1 408564 YMZMDMWMKVPGDP-UHFFFAOYSA-N 225.049 1.629 0 50 BDAA in-vitro Oc1ncnc2ccc(Br)nc12 306524659 ZMLAKQMLQBXHAL-UHFFFAOYSA-N 226.033 1.493 0 50 BDAA Cc1ccc(N[C@@H]2C=CS(=O)(=O)C2)cc1 2451275 WFUOZPNGTQPNEE-LLVKDONJSA-N 223.297 1.718 0 50 BDAA in-vitro Cc1cc(C(N)=O)ccc1Br 2567801 ZPFPOZMNEKPBIF-UHFFFAOYSA-N 214.062 1.856 0 50 BDAA in-vitro O=C(O)[C@H]1CCCN(Cc2ccccc2)C1 8699135 HGCSHWVOIUCAJN-LBPRGKRZSA-N 219.284 1.983 0 50 BDAA in-vitro CC(=O)O[C@@H](C)CC[C@@H](C)OC(C)=O 17353476 UNAGYNUYXVBAEI-OCAPTIKFSA-N 202.250 1.670 0 50 BDAA in-vitro C[C@H](C(=O)O)N(C)C(=O)[C@@H]1C[C@@H]1c1cccnc1 155903471 XENHMTYDWHZUSZ-FBIMIBRVSA-N 248.282 1.117 0 50 BDAA Cc1ccc(CC(=O)N2CCC[C@H]2C(=O)O)cn1 262111884 KOTJWMXQUUGLHH-NSHDSACASA-N 248.282 1.008 0 50 BDAA Cc1ccc(C(=O)N2C[C@H](C)O[C@H](C)C2)o1 18158120 OHHVICUKKFTKLI-AOOOYVTPSA-N 223.272 1.837 0 50 BDAA COc1cc2c(cc1OC)[C@@H](N)CC2=O 1650893 BZKQRCQGRIWLEV-QMMMGPOBSA-N 207.229 1.290 0 50 BDAA in-vitro CCOC(=O)C(C)(CC)C(=O)OCC 2038956 ODRGILDUWDVBJX-UHFFFAOYSA-N 202.250 1.529 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CC[C@H]2NC[C@@H]2C1 12506749 TUIAJQPTVCSWOB-RKDXNWHRSA-N 212.293 1.215 0 50 BDAA in-vitro Cc1ccc(OCC(=O)N2CCN(C)CC2)cc1 19210989 GIIIJZOPGUFGBF-UHFFFAOYSA-N 248.326 1.148 0 50 BDAA Nc1ccc(Cl)cc1C(=O)NC1CC1 20155232 BRIJIUCAAYPGRZ-UHFFFAOYSA-N 210.664 1.814 0 50 BDAA in-vitro Cc1cc(N(C)Cc2c[nH]nc2C)nc(C)n1 585092127 GHPPUJXAPGKXSO-UHFFFAOYSA-N 231.303 1.761 0 50 BDAA C[C@H](C(=O)O)N1CCN(c2ccccc2)[C@H](C)C1 903708446 VHOJICBCJPCFJV-VXGBXAGGSA-N 248.326 1.670 0 50 BDAA NC(=O)c1nc([C@H]2CCOc3ccccc32)no1 904005050 XCWMMFNSXWKGID-QMMMGPOBSA-N 245.238 1.083 0 50 BDAA Nc1c[nH]nc1[C@@H]1CCN(C(=O)c2ccoc2)C1 864379369 IXRWRTQQVDGBIG-MRVPVSSYSA-N 246.270 1.215 0 50 BDAA O=C(O)[C@@]1(n2ccnn2)CCC[C@@H](C2CC2)C1 1875280758 MDSJRYZDQXWVHI-ZYHUDNBSSA-N 235.287 1.658 0 50 BDAA CC(C)(C)OC(=O)N[C@@H]1C[C@@H]1[C@H]1C[C@H]1C(=O)O 1775956138 VDTBHTNKILIDCU-FNCVBFRFSA-N 241.287 1.620 0 50 BDAA C=CC(=O)NCC1CCC2(CC1)OCCO2 1776000295 PGSDCSDGOZAPAE-UHFFFAOYSA-N 225.288 1.222 0 50 BDAA C=CC(=O)NC[C@H]1CCc2cc(F)ccc2O1 1776000348 VXQYOJYKHAAMQY-LLVKDONJSA-N 235.258 1.822 0 50 BDAA COC(=O)c1cc2cc(C=O)cnc2s1 214875472 KFOYQNNHZUDXPY-UHFFFAOYSA-N 221.237 1.895 0 50 BDAA Cc1nc(CN2CC[C@@H](O)CC(C)(C)C2)n[nH]1 331581814 FSFIMHHRGRLGOP-SNVBAGLBSA-N 238.335 1.096 0 50 BDAA O[C@H]1COCCN(CCC2CCCC2)C1 336277518 RTAGRTZCHWXPDM-GFCCVEGCSA-N 213.321 1.260 0 50 BDAA C[C@H]1CN(CC[C@@H](C)O)CCC1(F)F 336253984 FNMITLZAWBSSOL-DTWKUNHWSA-N 207.264 1.734 0 50 BDAA CC(C)n1nccc1C(=O)NC(C)(C)C(=O)O 827207498 TXCIIPRNWZRGFV-UHFFFAOYSA-N 239.275 1.057 0 50 BDAA Cn1c(Cn2ccnc2)nc2ccccc21 103853 KCIKCTBVFQVVKM-UHFFFAOYSA-N 212.256 1.818 0 50 BDAA Cc1ccc(N[C@@H]2CC(=O)N(N(C)C)C2=O)cc1 289706 OBFUDJVHNNVTIK-LLVKDONJSA-N 247.298 1.011 0 50 BDAA Cc1cccc2c(=O)cc(C)n(CC(N)=O)c12 547429 VVOXFACSOCRHNP-UHFFFAOYSA-N 230.267 1.104 0 50 BDAA CCN1CCN(C(=O)[C@@H]2C[C@H]3CC[C@H]2C3)CC1 244143570 UQTBRCDPVNNPRI-RWMBFGLXSA-N 236.359 1.587 0 50 BDAA NC(=S)Nc1ccc2ncccc2c1 1393933 PNVSGRJLTPVPTJ-UHFFFAOYSA-N 203.270 1.890 0 50 BDAA Cc1ccccc1NCS(=O)(=O)O 1712793 HFFSVWNRHLTGLV-UHFFFAOYSA-N 201.247 1.252 0 50 BDAA O=C1C[C@H](C(=O)O)Oc2ccc(F)cc21 2243253 BWXXHZKFLLLJQP-SECBINFHSA-N 210.160 1.244 0 50 BDAA in-vitro COC(=O)[C@@H]1C=C[C@H](NC(=O)OC(C)(C)C)C1 2579366 HKLDTKMTZPXEAZ-BDAKNGLRSA-N 241.287 1.629 0 50 BDAA COc1cc(OC)c(C(=O)O)c(OC)c1 4787060 JATAKEDDMQNPOQ-UHFFFAOYSA-N 212.201 1.411 0 50 BDAA biogenic,in-vitro CCOC(=O)C(C(=O)OCC)C(C)(C)C(C)=O 4996092 WBRSTUFHFZELCE-UHFFFAOYSA-N 244.287 1.344 0 50 BDAA CC1CCN(C[C@H](O)COC(C)(C)C)CC1 7636316 NONRDJQWNCDDJR-LBPRGKRZSA-N 229.364 1.894 0 50 BDAA CN(Cc1cn2ccccc2n1)c1ccn(C)n1 348311747 IQDOGUJSLWTBAZ-UHFFFAOYSA-N 241.298 1.704 0 50 BDAA CCSCCOC(=O)CCCCC(N)=O 225387436 IAWUJXJHFVRFBJ-UHFFFAOYSA-N 233.333 1.328 0 50 BDAA COc1ccc(NC(=O)CC(=O)O)c(OC)c1 9304526 CBEUCURXDTTYJZ-UHFFFAOYSA-N 239.227 1.117 0 50 BDAA COC(=O)[C@@H]1[C@H]2C=C[C@@H]([C@@H]3C=C[C@@H]32)[C@H]1C(=O)OC 105189836 TZIBSCPYGCMVKB-KTWSDMTRSA-N 248.278 1.183 0 50 BDAA Cc1nc(C(=O)O)ccc1Br 59025098 UXKSXZKZOWOMKC-UHFFFAOYSA-N 216.034 1.851 0 50 BDAA in-vitro O=C(O)/C=C/c1ccc(-n2cccn2)cc1 12336486 ATCGQJDBESLWCP-QPJJXVBHSA-N 214.224 1.970 0 50 BDAA C=CC(=O)N1CC=C(C(F)(F)F)CC1 229270419 VLPFMFBCEREUIW-UHFFFAOYSA-N 205.179 1.893 0 50 BDAA O=C1OCCN1[C@H](O)c1ccccc1Cl 4700917 KAIQVCLQHGNVFC-SECBINFHSA-N 227.647 1.783 0 50 BDAA O=C1N(Cc2cccnc2)CCC[C@]12CCNC2 72151756 QEHFYJGDVNACPL-CQSZACIVSA-N 245.326 1.184 0 50 BDAA NN1C(=O)[C@](O)(c2ccccc2)c2ccccc21 71773140 WDADLMORVUDHML-AWEZNQCLSA-N 240.262 1.143 0 50 BDAA CC(C)n1cccc1C(=O)NCc1ncccn1 253420652 RBKZBECYZAGWJD-UHFFFAOYSA-N 244.298 1.789 0 50 BDAA CC(C)(C)OC(=O)NC1CCS(=O)(=O)CC1 72194321 XKAPOJQKLRKFFV-UHFFFAOYSA-N 249.332 1.088 0 50 BDAA CC(C)[C@](C)(NC(=O)[C@H]1CC1(F)F)C(=N)O 331765593 OQGGLKJUKLARDY-MUWHJKNJSA-N 234.246 1.708 0 50 BDAA Cc1nccc(NC(=O)NC2C[C@@H]3C[C@H]3C2)n1 333421272 RTOJGUURWYRRGI-IUCAKERBSA-N 232.287 1.705 0 50 BDAA C[C@H]1C[C@@H](c2ccc(F)cc2)CN1C(=O)CN 237541715 AOLYASDGYQUFIV-GXSJLCMTSA-N 236.290 1.489 0 50 BDAA C[C@H](Cc1cccc(F)c1)N(C)C(N)=O 335394354 YPAWPFMXKIQWMS-MRVPVSSYSA-N 210.252 1.767 0 50 BDAA COC1CCC(NC[C@]2(O)CCO[C@@H]2C)CC1 228061746 LWIHUVKEOAUZJB-IKWCTNDRSA-N 243.347 1.074 0 50 BDAA CS(=O)(=O)c1cccc2c1C(=O)CC2 43214711 OYWSFDYXMCZPIA-UHFFFAOYSA-N 210.254 1.219 0 50 BDAA CC[C@@H]1CO[C@@H](C)CN1c1ccc(C=O)cn1 161688846 LMYGHRYEPVQNJZ-CMPLNLGQSA-N 234.299 1.898 0 50 BDAA O=C1CC[C@@H]2CCCC[C@@]23c2nc[nH]c2CCN13 96027941 GBLISLUUELRPAG-HZMBPMFUSA-N 245.326 1.974 0 50 BDAA COc1cc(C(=O)O)c(N)cc1Br 95640772 AGOBBCBXDHIZOJ-UHFFFAOYSA-N 246.060 1.738 0 50 BDAA OC[C@H]1[C@H]2C=C[C@H]3[C@H]2[C@@H]2[C@@H]1C=C[C@H]2[C@@H]3CO 247765468 KKIBXPXHVBXFMN-KAYBPYGBSA-N 218.296 1.067 0 50 BDAA Cc1ccnc(NC(=O)N2CCSCC2)c1 184181453 WQJFNNRPHXWLBX-UHFFFAOYSA-N 237.328 1.971 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@H]2CCC[C@H](N)[C@H]2C1 250588198 IKTNEZKFSOMQJI-DCAQKATOSA-N 240.347 1.981 0 50 BDAA C[C@@H]1CC(=O)[C@H]2[C@@H]1[C@H]1C=C[C@H]2C12OCCO2 253477807 HQYHVPJKYHTCFR-ZRVQFKMMSA-N 220.268 1.387 0 50 BDAA CC(C)(C)OC(=O)NCC1CC2(CNC2)C1 258002464 DHTWBJNTKXLVRO-UHFFFAOYSA-N 226.320 1.511 0 50 BDAA Cc1ncc(CN(C)C[C@H]2CCCN(C)C2)cn1 351590056 PYOBFISVCRIDJV-ZDUSSCGKSA-N 248.374 1.559 0 50 BDAA CS[C@H](C)CNC(=O)C[C@H]1CCCNC1 122307117 QHMPHZREEMVTQI-NXEZZACHSA-N 230.377 1.244 0 50 BDAA CN(CCOCc1ccccc1)Cc1ncon1 670444625 BFQRRRAHAPWOJS-UHFFFAOYSA-N 247.298 1.718 0 50 BDAA COc1cccc2c1OC[C@@H]([C@@H](C)N)C2 675063681 KKDVFWGVZSVZBA-SCZZXKLOSA-N 207.273 1.594 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@@]2(CC[C@H]2N)C1 91304824 ARDLFRHCGVVGHP-SKDRFNHKSA-N 226.320 1.735 0 50 BDAA in-vitro C[S@@](=O)c1c[nH]c2ncnc(Cl)c12 95630155 MYFWLFQVXDPMHU-ZDUSSCGKSA-N 215.665 1.349 0 50 BDAA in-vitro Nc1nc2c(Br)cccc2[nH]1 82046781 YVWBPTWXQVFJIU-UHFFFAOYSA-N 212.050 1.908 0 50 BDAA in-vitro Cn1ncnc1COC(=O)c1ccccc1F 170666415 ZXSOTWRNTRYJBY-UHFFFAOYSA-N 235.218 1.311 0 50 BDAA Cc1cncc(CNC(=O)N2CC(F)C2)c1 336343106 PYAHEOSVFHCLHN-UHFFFAOYSA-N 223.251 1.253 0 50 BDAA C[C@@H]1CCN(S(C)(=O)=O)[C@@H]2CCCC[C@H]12 247832956 MGXCXOSKJRYCHI-GMTAPVOTSA-N 231.361 1.847 0 50 BDAA CC(C)(C)OC(=O)N[C@H]1CCCCNC1 34503671 NZEPWAXJSWYEDV-VIFPVBQESA-N 214.309 1.653 0 50 BDAA in-vitro CCN1CCC(NC(=O)CC(C)C)CC1 16580338 PZNXHDUWKLFMJE-UHFFFAOYSA-N 212.337 1.633 0 50 BDAA CC(C)COc1cc(=O)[nH]c(=S)[nH]1 17886252 QCYDRLPDRNANTR-UHFFFAOYSA-N 200.263 1.467 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@H](O)C2(CC2)C1 168936129 ANQNLVXUSWQCFF-VIFPVBQESA-N 227.304 1.768 0 50 BDAA O=C(O)c1cccnc1-c1ncccc1C(=O)O 47217 KNVZVRWMLMPTTJ-UHFFFAOYSA-N 244.206 1.540 0 50 BDAA biogenic,in-vitro O=C(O)[C@H]1CCCC[C@H]1C(=O)N1CCCC1 236473 ZOLDEFAIBWNKIN-ZJUUUORDSA-N 225.288 1.500 0 50 BDAA in-vitro O=S1(=O)C=C[C@@H](Nc2ccccc2)C1 1800432 LBFHMWULQVSCQO-SNVBAGLBSA-N 209.270 1.409 0 50 BDAA in-vitro O=C([C@@H]1[C@H]2CCC[C@H]21)N1CC[C@@H](c2nc[nH]n2)C1 333463404 MBRPDMVGRDNAOX-ZNSHCXBVSA-N 246.314 1.167 0 50 BDAA CC1(CNC(=O)OC(C)(C)C)CNC1 34538206 APVXPWQROCCVQJ-UHFFFAOYSA-N 200.282 1.121 0 50 BDAA in-vitro C=CC(=O)NC1(C2CCSCC2)CC1 1875368709 LTYNEMKQPYDPFG-UHFFFAOYSA-N 211.330 1.964 0 50 BDAA C=CC(=O)N1CC(C)(C)NC(=O)c2ccccc21 1776003556 XEJAOHMRUZEUPA-UHFFFAOYSA-N 244.294 1.728 0 50 BDAA Cc1nonc1CN[C@H](C)COc1ccccc1 584896697 HEOMARJMYIZICN-SNVBAGLBSA-N 247.298 1.935 0 50 BDAA CCOC(=O)c1[nH]c(C)c(C(=O)O)c1C 32517 VZZQCXPDRSMKPM-UHFFFAOYSA-N 211.217 1.506 0 50 BDAA CCOC(=O)n1c(=O)oc2ccccc21 40020 GNKDZBUSDLIVPQ-UHFFFAOYSA-N 207.185 1.599 0 50 BDAA Cc1ccc(S(=O)(=O)N2CCC2)cc1 40137 VKCBXONEZGIOSP-UHFFFAOYSA-N 211.286 1.389 0 50 BDAA Cc1cc(NC(=O)CN2CCCCC2)no1 93374 BJYSKMKQZDVVIE-UHFFFAOYSA-N 223.276 1.407 0 50 BDAA CC(C)C1=CC[C@H](C(=O)O)[C@@H](C(=O)O)C1 4863043 OAKIBDGEEQFWHU-IUCAKERBSA-N 212.245 1.764 0 50 BDAA CCOc1ccc(F)cc1[C@@H]1OC(=O)NC1=O 27876907 WMYCHCQVNMDKRL-VIFPVBQESA-N 239.202 1.532 0 50 BDAA C[C@@H]1SCCN(CCCC(=O)O)[C@@H]1C 118534047 HZKIEGBFAXRMKI-BDAKNGLRSA-N 217.334 1.677 0 50 BDAA CNC(=O)c1cccnc1N(C)C[C@H]1CCCO1 301519506 KUONSDBNCWVISM-SNVBAGLBSA-N 249.314 1.056 0 50 BDAA CCN(C(=O)c1cccnc1NC)[C@H]1CCOC1 310834567 ACYSOIPHGRBMEF-JTQLQIEISA-N 249.314 1.374 0 50 BDAA COc1cccc(C[C@@]2(CO)CCCNC2)c1 20444480 QJJARMBDPBKROI-AWEZNQCLSA-N 235.327 1.600 0 50 BDAA COc1cc(N2CC(N3CCCCC3)C2)ncn1 65424221 PEUGSNHDEHSZRM-UHFFFAOYSA-N 248.330 1.160 0 50 BDAA CCOC(=O)c1cc(Cl)c(OC)cn1 346065 IZMIXSOCSGCHBR-UHFFFAOYSA-N 215.636 1.920 0 50 BDAA Cc1cc2c(c(=O)[nH]1)C(=O)O/C2=C\c1ccco1 2482107 OWBFOPJTOGDDQN-POHAHGRESA-N 243.218 1.945 0 50 BDAA O=C(O)c1nc(C(F)(F)F)n2c1CCCC2 212393566 DKSTYAFVMSNUFP-UHFFFAOYSA-N 234.177 1.936 0 50 BDAA CC(C)CCNC(=O)C(=O)NCc1ccoc1 253404976 WWEKBKADNBRWHF-UHFFFAOYSA-N 238.287 1.058 0 50 BDAA Cc1cccc(C2(C(=O)N[C@H](C)C(=O)O)CC2)c1 262441576 NMOBGHYLUNPPEE-SNVBAGLBSA-N 247.294 1.616 0 50 BDAA O=C(c1cc2c([nH]c1=O)CCCC2)N1CCCO1 154823722 HTLVMGBEMRLLNT-UHFFFAOYSA-N 248.282 1.031 0 50 BDAA COC(=O)c1cc2ccccc2c(=O)[nH]1 12866178 DPYAPCOWWDVERX-UHFFFAOYSA-N 203.197 1.315 0 50 BDAA in-vitro Cc1cc(C(N)=O)c(-c2ccc(N)nc2)nc1C 216295368 FVKXLKUGNWRRMM-UHFFFAOYSA-N 242.282 1.442 0 50 BDAA Cc1noc(C)c1CN1C[C@@H]2CC[C@H](C1)CN2C 215990573 HAEBUYBPNKZJDO-STQMWFEESA-N 249.358 1.817 0 50 BDAA COc1cc(-c2cccnc2OC)nc(OC)n1 426641425 BVXOBMXGJGIBTN-UHFFFAOYSA-N 247.254 1.564 0 50 BDAA Cc1onc(-c2ccncc2F)c1C(=O)O 149320780 FGXKEVQVQAOFLG-UHFFFAOYSA-N 222.175 1.882 0 50 BDAA C[C@]1(F)CCCN(C[C@@H]2CCOC2)C1 336268729 HTKAGWQFCIBTJY-QWRGUYRKSA-N 201.285 1.847 0 50 BDAA CS(=O)(=O)CCN1CC2CCC(CC2)C1 96027581 IQHODNQUGCMOQE-UHFFFAOYSA-N 231.361 1.153 0 50 BDAA O=C(C[C@@H]1CCOC1)NC1Cc2ccccc2C1 334384409 LUXTXWVKNROFSI-NSHDSACASA-N 245.322 1.697 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@@H](F)[C@H](N)C1 95616552 CVHJEFDRBTZVEL-HTQZYQBOSA-N 218.272 1.293 0 50 BDAA CC[C@@H](NCc1nc(N)n[nH]1)C1CCCC1 534587271 JFHOAYCCNCJWBV-SECBINFHSA-N 223.324 1.445 0 50 BDAA O=Cc1cc(-c2ccc(C(=O)O)o2)ncc1F 725261254 ZPGWWVFNUWBWNE-UHFFFAOYSA-N 235.170 1.991 0 50 BDAA C[C@@H]1CN(C)CCN1C(=O)[C@@H]1C[C@H]1c1ccco1 685939465 UMGADMPEBSQSMP-IJLUTSLNSA-N 248.326 1.546 0 50 BDAA CCN(CCn1cccn1)C(=O)c1cccn1C 952974038 STMMWNDXTMKYIA-UHFFFAOYSA-N 246.314 1.384 0 50 BDAA CCOCC(=O)N1CCO[C@H]2CCCC[C@@H]21 70262301 HMRCPNZVXCSVET-QWRGUYRKSA-N 227.304 1.193 0 50 BDAA COc1ccc(Br)[n+]([O-])c1 74934325 RWLBKECCSXLSJX-UHFFFAOYSA-N 204.023 1.091 0 50 BDAA in-vitro Cc1cccc(NCc2ncnn2C)c1F 271797087 IECHAEVIKMMVLR-UHFFFAOYSA-N 220.251 1.875 0 50 BDAA CC[C@@H]1OCCC[C@H]1C(=O)Nc1ncc(C)[nH]1 277320788 QTZORSLFWUMADH-ZJUUUORDSA-N 237.303 1.862 0 50 BDAA CO[C@H]1CN(Cc2cncs2)CC[C@H]1C 188310599 UXYBJSJEXNRBGO-KOLCDFICSA-N 226.345 2.000 0 50 BDAA CCC[C@@]1(C)C(=O)NCCN1Cc1ccco1 189033738 FNVVVDAMADXWQB-ZDUSSCGKSA-N 236.315 1.770 0 50 BDAA Cc1nc(C[C@@H]2CCNC2)sc1C(=O)O 720961654 JMMLHPPJQKKNRE-ZETCQYMHSA-N 226.301 1.302 0 50 BDAA O=C(C/C=C/c1ccc(F)cc1)N[C@H]1CCNC1 653045472 QJYWYWRLRSCAAG-AORQRIRUSA-N 248.301 1.707 0 50 BDAA CC(C)(O)CC(=O)Nc1cnn2ccccc12 585131264 QIHUSRUDNVLFDV-UHFFFAOYSA-N 233.271 1.434 0 50 BDAA C[C@H](NC(=O)[C@H]1CCCC(F)(F)CC1)C(=O)O 1875288631 PVVDNFAJEBXVPU-YUMQZZPRSA-N 249.257 1.791 0 50 BDAA C=CC(=O)N1CCC([C@@H]2CCCCO2)CC1 1335860741 UUDXPRSSNNXUSS-LBPRGKRZSA-N 223.316 1.980 0 50 BDAA COC(=O)c1cc(-c2ccnn2C)cs1 116445913 SQAGHVCQPPJZMO-UHFFFAOYSA-N 222.269 1.935 0 50 BDAA C[C@H]1[C@@H](C(=O)N(C)c2cnn(C)c2)C1(F)F 335005086 SMLGOISHFJWKJD-XPUUQOCRSA-N 229.230 1.284 0 50 BDAA O=C(O)c1cccc(OC2CCOCC2)n1 34936258 UEWVONKWINVFRW-UHFFFAOYSA-N 223.228 1.338 0 50 BDAA in-vitro COC(=O)/C=C/c1ccc(OC)c(OC)n1 35270445 CCEYCRIDTIMCDW-FNORWQNLSA-N 223.228 1.285 0 50 BDAA in-vitro CN1CCCN(c2ccc(C(=O)O)cc2)CC1 12370640 UHGWCXACFHTELK-UHFFFAOYSA-N 234.299 1.527 0 50 BDAA CN(C)CC(=O)Nc1cccc2[nH]ncc12 169810568 XNKUDPPUSZOBIC-UHFFFAOYSA-N 218.260 1.063 0 50 BDAA COc1ccc(NC(=O)N[C@@H]2CCOC2)cn1 159339434 MIRMOYSWWZUUQP-SECBINFHSA-N 237.259 1.001 0 50 BDAA Cc1nc(CN2C[C@@H]3C[C@@H]4COC[C@@H]4[C@@H]3C2)no1 1857729653 GBXBXLPNZWEIIW-QCNOEVLYSA-N 249.314 1.092 0 50 BDAA CSc1ncc(Br)cn1 4198802 WFLSPLBDSJLPFW-UHFFFAOYSA-N 205.080 1.961 0 50 BDAA in-vitro Cc1ccc([C@@H](O)c2nccn2C)cc1 373516 WVNWQTYKQGJFKJ-LLVKDONJSA-N 202.257 1.810 0 50 BDAA CC(C)[C@H](NC(=O)c1ccccc1)C(=O)O 142845 MIYQNOPLWKCHED-JTQLQIEISA-N 221.256 1.526 0 50 BDAA in-vitro Cc1cc(Br)cnc1NN 36243542 IHCYKIQCCAIZGI-UHFFFAOYSA-N 202.055 1.438 0 50 BDAA in-vitro CCOc1ccccc1OCCNCCOC 2932137 PZLLHGVENBAKLJ-UHFFFAOYSA-N 239.315 1.700 0 50 BDAA NC(=O)c1nc([C@@H]2CCOc3ccccc32)no1 904005046 XCWMMFNSXWKGID-MRVPVSSYSA-N 245.238 1.083 0 50 BDAA NC1=CCN(c2nc(C3CCCC3)ns2)N1 826888029 HFKGJJWQLKFDMJ-UHFFFAOYSA-N 237.332 1.320 0 50 BDAA CCn1c(C(F)(F)F)ccc(NC(N)=O)c1=O 1875297239 IBJNWBBOSVKRAD-UHFFFAOYSA-N 249.192 1.378 0 50 BDAA CCN(CC)c1nc(-c2ccncc2)n[nH]1 1775987516 MUQBLOPBADQTAR-UHFFFAOYSA-N 217.276 1.713 0 50 BDAA CCCC(=O)N1CCC[C@H](CCO)CC1 422040470 IMGHQEPYPVNTIW-NSHDSACASA-N 213.321 1.798 0 50 BDAA COCCN(C)[C@@H]1CCC[C@H]1SC 252670790 LSAVTPCOLLMQLE-NXEZZACHSA-N 203.351 1.849 0 50 BDAA CCn1ncnc1CN(C)[C@H](C)c1ccccn1 67880577 UESPCCIOEDSWJW-LLVKDONJSA-N 245.330 1.886 0 50 BDAA CCC[C@@H]1Cc2nc(O)c(C(=O)O)cc2CO1 3984429 IFBJDBRHWOQOBL-MRVPVSSYSA-N 237.255 1.727 0 50 BDAA biogenic Cn1cc[n+](C)c1SC[C@H](O)c1ccccc1 331440 FNCILXYOAYNHKV-LBPRGKRZSA-N 249.359 1.675 0 50 BDAA O=C1CSCC(=O)N1c1ccccc1 112106 HTTJKKGJGRZWDM-UHFFFAOYSA-N 207.254 1.293 0 50 BDAA CN1C(=O)CC(=O)N(C)c2ccccc21 262006 NUWQUSHVVHUQGD-UHFFFAOYSA-N 204.229 1.016 0 50 BDAA CC(C)Oc1ccc([C@H]2CC(=O)NNC2=O)cc1 266575 CJAKPXSTXPZUMX-LLVKDONJSA-N 248.282 1.109 0 50 BDAA CC1(C)CC(NC(N)=O)CC(C)(C)N1O 393447 WZYCXRQTSWOSNZ-UHFFFAOYSA-N 215.297 1.066 0 50 BDAA O[C@H](c1ccccn1)[C@H](O)c1ccccn1 507673 HVIBJFDEUPZPPC-VXGBXAGGSA-N 216.240 1.244 0 50 BDAA Cc1nc(N2CCCCC2)[nH]c(=O)c1C 2230026 ROZUMWXOMGQOFT-UHFFFAOYSA-N 207.277 1.377 0 50 BDAA CCCCOC(=O)CCC(C(C)=O)C(C)=O 2898894 ONVBFMVVITYNOQ-UHFFFAOYSA-N 228.288 1.904 0 50 BDAA CCCOc1ccc(CCNC(=N)N)cc1 2950584 OVDMXZIHYHWYRJ-UHFFFAOYSA-N 221.304 1.501 0 50 BDAA CC[C@H](NC(=O)c1nc[nH]n1)c1ccccc1 6632054 HLNPKURPMUVIAE-JTQLQIEISA-N 230.271 1.686 0 50 BDAA COC(=O)c1cc(-c2ccccc2)n(C)n1 51330793 ZTJWOLFWJHAWBM-UHFFFAOYSA-N 216.240 1.874 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@H](F)[C@@H](CO)CC1 110916305 JCKSSWBXPDHDQO-ZJUUUORDSA-N 247.310 1.964 0 50 BDAA O=C(O)[C@@H]1CC(=O)N(c2cc(F)cc(F)c2)C1 21952454 RONDSKCEXBOFNY-ZCFIWIBFSA-N 241.193 1.402 0 50 BDAA CCC(=O)c1cccc(-n2cc(CCO)cn2)c1 65394155 JGQHZRLTYFRFEL-UHFFFAOYSA-N 244.294 2.000 0 50 BDAA Cc1n[nH]c(Nc2ccc(Cl)cc2)nc1=O 8767447 CYIIHNYGHPKKKA-UHFFFAOYSA-N 236.662 1.870 0 50 BDAA COC(=O)CCn1nc(C(F)(F)F)cc1C 2534345 AVDBETHTCFIULH-UHFFFAOYSA-N 236.193 1.773 0 50 BDAA Cc1cc(NC[C@H]2CC=CCC2)n(CCO)n1 121225053 RXNONZKUMTXRDK-LBPRGKRZSA-N 235.331 1.952 0 50 BDAA Cc1c(C(=O)N[C@@H]2CC[C@H](F)C2)cnn1C 336440828 WUIIWQVKQCDVBV-DTWKUNHWSA-N 225.267 1.349 0 50 BDAA CCCNC(=O)c1ccc(-c2cn[nH]c2)nc1 32541038 NTAQMHOZAWLDBF-UHFFFAOYSA-N 230.271 1.612 0 50 BDAA COC(=O)Cn1c(=N)sc2cccc(F)c21 217431091 UJUXZIJGWBOMJT-UHFFFAOYSA-N 240.259 1.494 0 50 BDAA O=C(O)[C@H]1CCOc2cc(O)c(Cl)cc21 86029468 ZBWHVZZJKGPNDS-YFKPBYRVSA-N 228.631 1.996 0 50 BDAA O=C(O)c1cccc([C@@H]2CCCCN2)n1 86003154 YHDXOPJIYNZSBR-QMMMGPOBSA-N 206.245 1.594 0 50 BDAA O=C(O)Cc1ccnc(O)c1C(F)(F)F 238696223 DVRYQOYMFGBHCW-UHFFFAOYSA-N 221.134 1.433 0 50 BDAA CC(C)=CC[C@]12C[C@H](COC1=O)C[C@@H]2O 141368911 SUNCJWCQYMBYLA-JFGNBEQYSA-N 210.273 1.657 0 50 BDAA biogenic COC(=O)c1ccnc(N2CCCC2)c1 97756707 RIIGLYWPZLZZQM-UHFFFAOYSA-N 206.245 1.468 0 50 BDAA C=CC(=O)N1CC[C@H](Oc2ccncc2)C1 2325884437 NUWLJJHNDBVGFH-NSHDSACASA-N 218.256 1.247 0 50 BDAA O=C(O)CNC(=O)SCc1ccccc1 335840 ANDUHGSMLJPLHQ-UHFFFAOYSA-N 225.269 1.714 0 50 BDAA CS[C@@H]1CCN(c2ncc(F)cn2)C1 294929371 HFZSEQNMBUMQFF-MRVPVSSYSA-N 213.281 1.557 0 50 BDAA Cc1cc(CN[C@H](C)[C@@H]2CCCO2)no1 183404890 OFHJWVJOHFORHJ-KOLCDFICSA-N 210.277 1.640 0 50 BDAA C[C@H](C(=O)Nc1ncc[nH]1)n1cccc1 253413418 UTBHCUPOOLOPPO-MRVPVSSYSA-N 204.233 1.411 0 50 BDAA C[C@@H]1CN(CCc2cn[nH]c2)CCC1(F)F 297611710 KRUHEESWMWOJQO-SECBINFHSA-N 229.274 1.929 0 50 BDAA O=C(O)c1cnc(F)cc1OC(F)F 263623613 IZWGBUDFFDKZII-UHFFFAOYSA-N 207.107 1.520 0 50 BDAA COCCOCCn1cnc2ccccc21 2842032 BOSDJWPHQMTZEO-UHFFFAOYSA-N 220.272 1.699 0 50 BDAA CCOC1CC([C@@H]2NC(c3ccncc3)=NO2)C1 585138616 OMQMRIPNVPMZQA-GCZXYKMCSA-N 247.298 1.504 0 50 BDAA Cc1n[nH]c(C)c1[C@H](C)NC(=O)Cn1cccn1 584889487 ZGIHYFGYKSJFHX-QMMMGPOBSA-N 247.302 1.100 0 50 BDAA CC(=O)c1cccc(-c2c[nH]c(=O)cn2)c1 669378606 IZEAJRGRXFUQEY-UHFFFAOYSA-N 214.224 1.640 0 50 BDAA CNCCNC(=O)NCCCc1cccc(C)c1 670459785 WVMSTYGAIAFDBB-UHFFFAOYSA-N 249.358 1.446 0 50 BDAA C[C@@H]1CC2(CCN1)CN(C(=O)OC(C)(C)C)C2 207056259 YGDKCDSMRAWJHY-SNVBAGLBSA-N 240.347 1.995 0 50 BDAA CC(C)(C)OC(=O)N1CC(F)(F)C[C@@H]1CO 72208837 KQLZXWXCBWPDAD-SSDOTTSWSA-N 237.246 1.623 0 50 BDAA in-vitro CNc1cccc(-c2nn(C)cc2CO)c1 630497110 XKEQTHBQMHENIU-UHFFFAOYSA-N 217.272 1.621 0 50 BDAA C=CC(=O)N1CC(C)(C)[C@@H]1c1nccn1C 585086882 LAMYWGUDPORSNR-JTQLQIEISA-N 219.288 1.516 0 50 BDAA CC/C=C/CCN[C@@H]1CCCC[C@H]1C(N)=O 189453711 FYOCGYMPEGJKNM-BLDJZWNYSA-N 224.348 1.976 0 50 BDAA C=CC(=O)N1CCn2cccc2[C@H]1CC 585122699 HKWWEWKLNVKQNS-SNVBAGLBSA-N 204.273 1.967 0 50 BDAA C=CC(=O)NC[C@H]1CCN(C(C)(C)C)C1 692974234 ZISSMNHCWYFKIG-SNVBAGLBSA-N 210.321 1.409 0 50 BDAA CC[C@H]1CC[C@@H](C(=O)O)N1C(=O)OC 905993399 OFKBGBYUTJUZHV-BQBZGAKWSA-N 201.222 1.080 0 50 BDAA O=C(NC[C@@H]1CCCCO1)c1cnsc1 1857703230 YISTTYKLXDAUEI-VIFPVBQESA-N 226.301 1.442 0 50 BDAA COc1ccc2c(c1)C=C(C(=O)O)CO2 169407 VOOCQPOSPBMQSK-UHFFFAOYSA-N 206.197 1.556 0 50 BDAA biogenic,in-vitro COC(=O)c1ccnc(Br)c1C 238410727 HAWBNXBTBONFHV-UHFFFAOYSA-N 230.061 1.939 0 50 BDAA CN(C)/C=C1\N=C(c2ccc(F)cc2)OC1=O 18229976 UQBDJLSCEGJZNV-YFHOEESVSA-N 234.230 1.532 0 50 BDAA O=C1NC(=O)/C(=C\c2ccc(Cl)cc2)N1 12341741 NXSHAXRMBPQCIM-VMPITWQZSA-N 222.631 1.520 0 50 BDAA Cc1n[nH]c(SCC(=O)Nc2ccccn2)n1 13115096 PDJCYYBQXVUQCN-UHFFFAOYSA-N 249.299 1.239 0 50 BDAA CN1CCN([C@H]2CCc3ccccc3C2)CC1 19637071 PRMGEWMBNKDHKA-HNNXBMFYSA-N 230.355 1.791 0 50 BDAA O=C(O)[C@H]1CC(=O)N(c2ccccc2)C1 106540 GHTSPNBSVDWGED-QMMMGPOBSA-N 205.213 1.124 0 50 BDAA in-vitro C[C@@H]1CN(c2cc(C(=O)O)ccn2)CCO1 19844663 OHKHOZMYPXKQMG-MRVPVSSYSA-N 222.244 1.005 0 50 BDAA in-vitro CCN(C(=O)[C@@H]1CCCO1)c1cccnc1C 253420067 KOYSYSCCCKRRHK-LBPRGKRZSA-N 234.299 1.922 0 50 BDAA CCCCCOCC(=O)N[C@]1(C)CCOC1=O 585085384 DTLYJDNVXUQISC-GFCCVEGCSA-N 243.303 1.015 0 50 BDAA O=C(O)c1cc(C(=O)O)cc(-n2ccnc2)c1 1848350083 ADZVGTMYBJBONV-UHFFFAOYSA-N 232.195 1.269 0 50 BDAA C=CC(=O)N[C@@H](C)c1cc2n(n1)CCCC2 863971062 DDXGEHMAQZLXBE-VIFPVBQESA-N 219.288 1.583 0 50 BDAA Cc1cc(N2CC[C@H]2C)n2nc(C)nc2n1 881843450 CYHHLZZCLHBHJE-MRVPVSSYSA-N 217.276 1.340 0 50 BDAA CCS(=O)(=O)C[C@H](O)C1CCCCC1 405106844 QCRVEDUUERUCTM-JTQLQIEISA-N 220.334 1.362 0 50 BDAA Cc1cc(=O)oc2c1c(C(F)(F)F)nn2C 92162 FTLRNSRRNFASJY-UHFFFAOYSA-N 232.161 1.854 0 50 BDAA CC1=NN(C(=O)C(C)C)[C@](O)(C(F)(F)F)C1 108345 OAYOZAPGZYQDSW-MRVPVSSYSA-N 238.209 1.502 0 50 BDAA CCOC(=O)COc1ccc2c(c1)OCO2 1459142 NCFWMXNFMBSDKS-UHFFFAOYSA-N 224.212 1.357 0 50 BDAA CCCn1nccc1Nc1ncnc2[nH]cnc12 2356144701 JFEAUNOBQZBTNZ-UHFFFAOYSA-N 243.274 1.703 0 50 BDAA COc1ccc(O[C@H](C)C(=O)NC2CC2)cc1 6061915 VPXODKNHORHDBK-SECBINFHSA-N 235.283 1.741 0 50 BDAA CCCNC[C@H](O)CNc1ccc(C)cc1 3636237 LRKHSSWFQRVLEO-ZDUSSCGKSA-N 222.332 1.767 0 50 BDAA CCOc1cc(C)nc(Oc2ccc(=O)[nH]n2)n1 4037156 UUDFZHGYDLBJOE-UHFFFAOYSA-N 248.242 1.059 0 50 BDAA CCn1nnnc1NCc1ccccc1F 8340155 HYCHXKQJPQRVRK-UHFFFAOYSA-N 221.239 1.444 0 50 BDAA COc1ccccc1[C@H]1NCCc2nc[nH]c21 8733332 VBFUSFZSLHHUBC-GFCCVEGCSA-N 229.283 1.653 0 50 BDAA biogenic OC[C@@H]1CC[C@@H](CO)N1Cc1cccc(F)c1 347353175 YLBKKCCEGOIHKZ-STQMWFEESA-N 239.290 1.143 0 50 BDAA Cc1nn(C[C@@H](C)O)c(C)c1Br 50593915 YZCWVVVBXCYWIO-RXMQYKEDSA-N 233.109 1.643 0 50 BDAA O=C(Cc1ccccc1O)NC[C@@H]1CCCO1 111541358 LHGDFZSAFUMFAR-NSHDSACASA-N 235.283 1.230 0 50 BDAA CCn1cc(CNCCO)c2ccccc21 20934971 CRBFJVWLJQFTIH-UHFFFAOYSA-N 218.300 1.743 0 50 BDAA COc1nc(-c2cnn3ccncc23)ncc1F 118376878 FYGCHQVXRVXETJ-UHFFFAOYSA-N 245.217 1.334 0 50 BDAA C[C@]12CNC[C@H]1COC(=O)N2Cc1ccccc1 407947217 DBECMDFGGFMQBP-JSGCOSHPSA-N 246.310 1.617 0 50 BDAA OC1CCC(/C=C\C2C[C@@H](O)C[C@H](O)C2)CC1 27644633 KBCXAMRWBZPGGN-LWWUSAOFSA-N 240.343 1.616 0 50 BDAA in-vitro CN(Cc1ccco1)c1nc(N)nc2[nH]ncc12 32578301 VFXRXZPGQHNHOR-UHFFFAOYSA-N 244.258 1.165 0 50 BDAA Cc1ccoc1C(=O)N1CCC[C@H]2COC[C@H]21 253397020 RJEQBSDALJAQPV-WDEREUQCSA-N 235.283 1.839 0 50 BDAA N=C(N)NCCCOc1ccc(F)cc1 71518150 XOCPWOMPGUYXHW-UHFFFAOYSA-N 211.240 1.078 0 50 BDAA CC(C)(C)C[C@H](O)CNc1nccn2cnnc12 231661299 NHPUFOOKZYDITC-VIFPVBQESA-N 249.318 1.333 0 50 BDAA O=C1c2ccccc2C[C@H]1CN1CCOCC1 34146702 HPGXJGKXCHIGCA-LBPRGKRZSA-N 231.295 1.374 0 50 BDAA Cc1cc(S(=O)(=O)O)c2ncccc2c1 71773052 HRGNZJKPANLKAS-UHFFFAOYSA-N 223.253 1.790 0 50 BDAA CO[C@@](C)(CNC(=O)c1ccncc1C)C1CC1 331852290 MIELMWPVTNATQX-AWEZNQCLSA-N 248.326 1.935 0 50 BDAA COc1cc2c(cc1F)CN(CCO)CC2 335769003 ARPWQRKLQJAWOS-UHFFFAOYSA-N 225.263 1.185 0 50 BDAA CNC(=O)c1c(C)nn(CC(F)F)c1C 336016442 MDNODUAVRCGQLJ-UHFFFAOYSA-N 217.219 1.125 0 50 BDAA CC(C)(C)OC(=O)NCc1ncc(C=O)s1 138910774 JEBKJYMMWHDWQB-UHFFFAOYSA-N 242.300 1.980 0 50 BDAA Cn1cc(-c2ccc3nc(CO)[nH]c3c2)cn1 426739690 HOVOYZDJJQGUJA-UHFFFAOYSA-N 228.255 1.456 0 50 BDAA CC(C)N[C@@H](C1CCNCC1)[C@H]1C[C@H](O)C1 244787573 PZOAGNQGVNNCCN-AVGNSLFASA-N 226.364 1.124 0 50 BDAA CCCn1c[n+](Cc2ccc(C)cc2)cn1 252481438 CMFGZMHKCYMKLY-UHFFFAOYSA-N 216.308 1.937 0 50 BDAA CC(C)(C)c1cnc(Cn2ccnc2CO)o1 2325879589 ADRUUZAAHVKNNO-UHFFFAOYSA-N 235.287 1.709 0 50 BDAA C[C@](O)(Cn1cc(Cl)cn1)C(F)(F)F 281833619 LAYHSLBBRBWCIY-LURJTMIESA-N 228.601 1.850 0 50 BDAA CCN1CCC[C@H]1C(=O)N1C[C@H](C)O[C@H](C)C1 823112138 HFLZLVYTYOZBJB-TUAOUCFPSA-N 240.347 1.107 0 50 BDAA Oc1nc2ccc(CN[C@H]3CCSC3)cc2[nH]1 680333453 BGDQZHWRCQAZDN-VIFPVBQESA-N 249.339 1.864 0 50 BDAA C=CC(=O)NCC[C@@H]1CC[C@@H](C(F)(F)F)O1 1335867623 WBQNMQRHIOCXFH-YUMQZZPRSA-N 237.221 1.789 0 50 BDAA CCn1ccnc1CNC(=O)c1ccns1 1335935217 HAQGBYRKSIKJGS-UHFFFAOYSA-N 236.300 1.290 0 50 BDAA CCN(CC(OC)OC)C(=O)[C@H]1CCCS1 952992794 RXGKRSUGAKUOGL-SECBINFHSA-N 247.360 1.349 0 50 BDAA CNc1n[nH]c2ncc(Br)cc12 95627655 SHEFHQQRXHETAH-UHFFFAOYSA-N 227.065 1.762 0 50 BDAA in-vitro O=C(C=C(Cl)Cl)NC[C@@H]1CCCOC1 408523437 RQPCIKDOQMGWQF-ZETCQYMHSA-N 238.114 1.848 0 50 BDAA C[C@@H](O)[C@H]1CCN(C(=O)c2ccco2)C1 165963929 ISNBHQIHEFODKU-BDAKNGLRSA-N 209.245 1.123 0 50 BDAA O=C(O)/C=C/C(=O)N1CCc2ccccc21 134076 XCYGCNJVPDEBPR-AATRIKPKSA-N 217.224 1.217 0 50 BDAA c1cn(C[C@H]2CCOC2)c(-c2cnc[nH]2)n1 1875245908 DJQVEFMWAXMQNO-SECBINFHSA-N 218.260 1.310 0 50 BDAA CCCC[S@](=O)C[C@@H](COC)OC(C)=O 5707974 PELWSXJKDOEKTO-MEBBXXQBSA-N 236.333 1.113 0 50 BDAA CCOc1ccc(-n2nncc2CC(=O)O)cc1 11888203 XWEWYICYHRKFET-UHFFFAOYSA-N 247.254 1.293 0 50 BDAA O=C(OCCCN1CCOCC1)c1ccccc1 19338384 ABTVUYIEYXVTEX-UHFFFAOYSA-N 249.310 1.566 0 50 BDAA COC(=O)c1ccc(OC)c(Br)n1 19924546 HNDJWOBRSKPSMA-UHFFFAOYSA-N 246.060 1.639 0 50 BDAA CCOC(=O)[C@H]1C(=O)NC[C@H]1c1ccccc1 187873 QVGUCCHRJMBKNX-WDEREUQCSA-N 233.267 1.079 0 50 BDAA in-vitro CCOC(=O)C[C@@H](N)c1ccc2c(c1)OCO2 330778 CUMDNQXYGSSDHW-SECBINFHSA-N 237.255 1.368 0 50 BDAA in-vitro CC[C@H]1CNCCN1C(=O)OC(C)(C)C 2507141 CTCGRXDGXGUOTE-VIFPVBQESA-N 214.309 1.605 0 50 BDAA in-vitro Clc1ccccc1CN1CCNCC1 19735177 JOWPEBYCPPLVNX-UHFFFAOYSA-N 210.708 1.745 0 50 BDAA in-vitro CCOC(=O)c1ccc2nccnc2c1 20357517 KGGWBCOZLWDYSQ-UHFFFAOYSA-N 202.213 1.807 0 50 BDAA in-vitro CC[C@@H]1CN(c2ncnc3[nH]ccc23)C[C@H](C)O1 264701273 DVLXFIAECAJNOU-VHSXEESVSA-N 246.314 1.962 0 50 BDAA C=CC(=O)NCc1ccccc1N(C)CCOC 1776000329 YSIIFJZUINRVGB-UHFFFAOYSA-N 248.326 1.571 0 50 BDAA CN(C[C@H](O)C1CC1)C(=O)[C@@H]1C[C@@H]1C1CC1 150865144 XWMCOJVRGMDAIP-UTUOFQBUSA-N 223.316 1.262 0 50 BDAA COc1n[nH]c(=NCc2c(C)noc2C)s1 330364374 LPOSLZOHFVJZAQ-UHFFFAOYSA-N 240.288 1.186 0 50 BDAA CN(C(=O)c1cn[nH]c1)C1Cc2ccccc2C1 335941910 YTEMWUJBSXAXSZ-UHFFFAOYSA-N 241.294 1.649 0 50 BDAA NC(=O)c1cccc(C(F)(F)F)c1F 156122 UHMUBYIIPNQHGD-UHFFFAOYSA-N 207.126 1.943 0 50 BDAA On1c(-c2ccco2)nc2c1CCc1nonc1-2 291855 GIXNHJLKTRCKLW-UHFFFAOYSA-N 244.210 1.529 0 50 BDAA CC(=O)N(CC(=O)O)c1cccc(C)c1C 2519850 CAHOIRAADCLTEU-UHFFFAOYSA-N 221.256 1.741 0 50 BDAA CCn1nc(C)c(-c2cc(C(=O)O)no2)c1C 2538055 SMXOIFNREBPGJC-UHFFFAOYSA-N 235.243 1.873 0 50 BDAA NC(=O)[C@@H](c1ccccc1)c1ccccn1 4007920 PYAPITOPBTXXNJ-LBPRGKRZSA-N 212.252 1.699 0 50 BDAA in-vitro NC(=O)c1ccsc1NC(=O)c1cccnc1 4749947 IYPRTJARXNUYNU-UHFFFAOYSA-N 247.279 1.494 0 50 BDAA O=C(CC(=O)C(F)(F)F)c1cccnc1 100103222 MXVYPMBHALRMDU-UHFFFAOYSA-N 217.146 1.786 0 50 BDAA CCOc1ccc(Cn2cccc(C)c2=O)nc1 225465950 WEVSMTSYVHUBMU-UHFFFAOYSA-N 244.294 1.999 0 50 BDAA CN1N[C@@](C)(c2ccccc2)N(C)C1=S 22033804 JAFGQBJDQAIRTQ-LLVKDONJSA-N 221.329 1.526 0 50 BDAA Cc1cc(N)ccc1N1CCC(CO)CC1 57381094 ATVVXUIVQJSDOQ-UHFFFAOYSA-N 220.316 1.786 0 50 BDAA Cn1cncc1CN[C@H]1COc2ccccc2C1 237944957 YIXCPQXSZHBULW-GFCCVEGCSA-N 243.310 1.513 0 50 BDAA Cn1cnc2c(=O)[nH]cc(Br)c21 501199 RXERNKSTSSWUPU-UHFFFAOYSA-N 228.049 1.024 0 50 BDAA NC(=O)c1ccc(N2CC[C@@H]3CCCC[C@H]32)nn1 230144240 UOJRLAPGGDVPHT-GXSJLCMTSA-N 246.314 1.344 0 50 BDAA C[C@H](NC[C@H](CO)[C@H]1CCOC1)[C@H]1CC1(C)C 360766431 SCTYPVDJCBNWHD-WUHRBBMRSA-N 241.375 1.656 0 50 BDAA CN(C)Cc1nc(-c2cccc(C=O)c2)no1 34924927 OJMGZTPXTZBRCS-UHFFFAOYSA-N 231.255 1.611 0 50 BDAA O=C(O)CSc1ccccc1CC(=O)O 38867909 OJSJRRBPZGBMIU-UHFFFAOYSA-N 226.253 1.490 0 50 BDAA CCc1[nH]ccc1C(=O)N1CCO[C@@H](C2CC2)C1 334275655 RHQBQYDARWJCPH-CYBMUJFWSA-N 248.326 1.828 0 50 BDAA CC[C@H](O)CN1CCCC[C@H](CCOC)C1 241409004 NDTVNWDDWNUDHF-OLZOCXBDSA-N 229.364 1.896 0 50 BDAA C[C@H]1CN(c2ccc(N)cc2F)C[C@@H](C)N1 41701552 FKXNCZPJTRPOGY-DTORHVGOSA-N 223.295 1.595 0 50 BDAA Cn1cc(CCc2nc([C@H]3CCOC3)no2)cn1 96135917 FCSMZKBYKBYAIO-JTQLQIEISA-N 248.286 1.092 0 50 BDAA COc1cc(F)ccc1N[C@H]1CCNC1=O 178991122 DAKUXUCWVWOCIU-VIFPVBQESA-N 224.235 1.135 0 50 BDAA CC(C)Cn1cc(Br)ncc1=O 255188919 MORUXGQHGVODNU-UHFFFAOYSA-N 231.093 1.662 0 50 BDAA C[C@H]1CCNC[C@@H]1CNC(=O)OC(C)(C)C 84237606 RNFPBXPQIJEINV-VHSXEESVSA-N 228.336 1.757 0 50 BDAA in-vitro O=C1[C@H]2COC[C@H]1CN(Cc1ccccc1)C2 100005341 SLLWALHBEBMXSC-CHWSQXEVSA-N 231.295 1.334 0 50 BDAA in-vitro C[C@@H]1C[C@@H](CO)N(C(=O)OC(C)(C)C)C1 95629911 MTGCHOAIXJTLDT-BDAKNGLRSA-N 215.293 1.624 0 50 BDAA in-vitro COc1cc([Si](C)(C)C)cnc1OC 169794063 IYTUSKULIVGDAI-UHFFFAOYSA-N 211.337 1.644 0 50 BDAA in-vitro Nc1nnc(SCC(=O)C2CC2)s1 209549 YZCTXNOTTHVMPI-UHFFFAOYSA-N 215.303 1.192 0 50 BDAA in-vitro COc1ccc(F)cc1-c1ccc(C(=O)O)nn1 213896045 HIGZMSFSPRCSRC-UHFFFAOYSA-N 248.213 1.990 0 50 BDAA NNc1ccc(Br)cc1C(=O)O 2243455 GVRISWMOHPFEDG-UHFFFAOYSA-N 231.049 1.433 0 50 BDAA in-vitro C=CC(=O)N[C@H]1CCOc2c(F)cccc21 848979164 NQPREMQSSBFTBO-JTQLQIEISA-N 221.231 1.952 0 50 BDAA O=C(O)CCc1nc(-c2ccccc2)no1 2437734 UBSBRLFVQKHLPG-UHFFFAOYSA-N 218.212 1.754 0 50 BDAA in-vitro COc1ccccc1-n1cc([C@H](C)N)cn1 19088002 CRWJMJCQAZOMHK-VIFPVBQESA-N 217.272 1.901 0 50 BDAA in-vitro Oc1ncc(Br)c2nccnc12 261508101 PTTYPPCRDHQSKT-UHFFFAOYSA-N 226.033 1.493 0 50 BDAA Cc1cc(NCCN)nc2ccccc12 22863675 JVPDKSSMRDYHSG-UHFFFAOYSA-N 201.273 1.914 0 50 BDAA in-vitro O=C(O)[C@@H]1CC(=O)N(c2ccc3cc[nH]c3c2)C1 13577477 KYDHSFNGKIUPDF-SECBINFHSA-N 244.250 1.605 0 50 BDAA O=c1oc2ccccc2n1Cc1ccon1 15082825 XPDLJUGBYYAUJM-UHFFFAOYSA-N 216.196 1.631 0 50 BDAA CCOC(=O)NC(=O)CSc1ccccn1 15943209 XBHKFFJWWYBUEQ-UHFFFAOYSA-N 240.284 1.446 0 50 BDAA CN1CCC(NC(=O)c2ccc(F)cc2)CC1 16602778 IKQUTAOZTFUBSY-UHFFFAOYSA-N 236.290 1.650 0 50 BDAA CCC(N)(CC)CNC(=O)NC(C)(C)C 168499956 PIGAEUUYDYRTQK-UHFFFAOYSA-N 215.341 1.602 0 50 BDAA Cc1ccc([C@H](C)NS(C)(=O)=O)c(C)c1 6698553 ODCJLLUSEKODCA-JTQLQIEISA-N 227.329 1.914 0 50 BDAA Nc1cc(N2CCOCC2)ccc1Cl 8703279 JZCIHSSSIQADGQ-UHFFFAOYSA-N 212.680 1.759 0 50 BDAA in-vitro CON(C)C(=O)c1cnc2[nH]ccc2c1 14401067 HGYNJNSMXQICAI-UHFFFAOYSA-N 205.217 1.196 0 50 BDAA in-vitro CCC[C@H]1C[C@H]1NC(=O)Nc1cnns1 252496514 PKFQAZSMQNKIBN-NKWVEPMBSA-N 226.305 1.848 0 50 BDAA Cn1cccc1C(=O)N1CCC[C@H]1c1nc[nH]n1 585130941 GRBARAXVKPQKJU-VIFPVBQESA-N 245.286 1.121 0 50 BDAA CCCS(=O)(=O)N1CCN([C@H](C)CC)CC1 19851128 VXXCRGVHRAAIGO-LLVKDONJSA-N 248.392 1.142 0 50 BDAA CN1CC(CNC(=O)OC(C)(C)C)C1 38526271 WBLWBEHGMCXLRZ-UHFFFAOYSA-N 200.282 1.073 0 50 BDAA in-vitro C[C@@H]1C[C@H](CNC(=O)N[C@H](C)C2CC2)CCO1 408083677 KODLPRUJGDCYGQ-GMTAPVOTSA-N 240.347 1.899 0 50 BDAA CN1CCC2(CCN([C@H]3CCCOC3)CC2)C1 823769798 BTPMLHFEDNZODW-ZDUSSCGKSA-N 238.375 1.583 0 50 BDAA Cc1c[nH]nc1Cn1cc(C2CCC2)nn1 899731457 ZNKPKSNZAUNLJA-UHFFFAOYSA-N 217.276 1.625 0 50 BDAA CN(C)CC(C)(C)CNC1CCN(C)CC1 181970 NFLLYLNCPYLCOH-UHFFFAOYSA-N 227.396 1.258 0 50 BDAA COC(=O)c1c(C)c(=O)[nH]c2ccccc12 201591 ZNCUPPCJISULRA-UHFFFAOYSA-N 217.224 1.623 0 50 BDAA COC(=O)c1cc(NC(C)=O)cc(N)c1C 393379 YWFNCPVVJIMMNT-UHFFFAOYSA-N 222.244 1.322 0 50 BDAA CCOc1ccc(S(=O)(=O)O)cc1 2476469 ZHNFOHFZWIRCNY-UHFFFAOYSA-N 202.231 1.332 0 50 BDAA CCN[C@H](C)C[C@@H](C(=O)O)C(F)(F)F 2553845 XDLUGTVCMGNDMV-RITPCOANSA-N 213.199 1.638 0 50 BDAA CC(C)CN[C@@H]1CC(=O)N(c2ccccc2)C1=O 2884745 YPRWJIPUSBMUFP-GFCCVEGCSA-N 246.310 1.564 0 50 BDAA COC(=O)/C=C/C=C/C=C(\C)C(=O)OC 4825559 IHXFIPZIBWVPQE-WUJFNTSISA-N 210.229 1.391 0 50 BDAA NC(=O)CSc1nc2cc(Cl)ccc2[nH]1 4484999 UGYNSUKJSKVRDG-UHFFFAOYSA-N 241.703 1.794 0 50 BDAA C(=C/c1ccccc1)\CNc1nn[nH]n1 4897455 ZNIMLGFSORUQOE-QPJJXVBHSA-N 201.233 1.325 0 50 BDAA FC1(F)CCC(N[C@H]2CCOC2)CC1 306303375 CTQQOPDSLCNJIJ-VIFPVBQESA-N 205.248 1.943 0 50 BDAA CC(=O)C(Sc1ncccn1)C(C)=O 100021837 PFADKNBSIBFUDF-UHFFFAOYSA-N 210.258 1.115 0 50 BDAA Cc1cccc(CN2CCC[C@@H](N)C2)c1 20408081 FCYOUKBTZOYXRZ-CYBMUJFWSA-N 204.317 1.918 0 50 BDAA CC(C)(C)OC(=O)N1CCCC[C@H](N)C1 26896552 WXWILWLHHQGUCX-VIFPVBQESA-N 214.309 1.735 0 50 BDAA COc1nc(C)c(-c2cc[nH]n2)c(C)c1C#N 67689082 PRJUKXNCOAIEHJ-UHFFFAOYSA-N 228.255 1.969 0 50 BDAA COc1ccc(-c2noc(CCN)n2)cc1OC 8729144 QGODDAWRZCNWFQ-UHFFFAOYSA-N 249.270 1.255 0 50 BDAA Cc1cnc(C)c(N[C@@H]2CCCCNC2=O)n1 759528 MQMLLCBILDEUNT-SNVBAGLBSA-N 234.303 1.174 0 50 BDAA CC(=O)Nc1c(C(=O)O)cccc1C(=O)O 34288531 KAHYQMPCKOTUFX-UHFFFAOYSA-N 223.184 1.041 0 50 BDAA Cc1nc(NC(=O)C2(CF)CCC2)n[nH]1 335536253 QOZKJGGZUKWDPK-UHFFFAOYSA-N 212.228 1.191 0 50 BDAA NCCCn1cc(-c2ccccc2)nn1 125950258 KPWHZIMMEKBFLG-UHFFFAOYSA-N 202.261 1.294 0 50 BDAA CC[C@]1(C(=O)N(C)[C@H]2CCSC2)CCCN1 128758544 SHZJQHOKHVQZOP-CMPLNLGQSA-N 242.388 1.483 0 50 BDAA COC[C@H]1CCN1C(=O)c1ccncc1F 335744986 KHPGBDUGZOQDPE-MRVPVSSYSA-N 224.235 1.082 0 50 BDAA CNC(=O)N1CC[C@]2(C)[C@H](C1)C2(F)F 335841908 OZAMMISJGWSVMX-POYBYMJQSA-N 204.220 1.303 0 50 BDAA Cn1cnc(C(=O)Nc2cnn(C(F)F)c2)c1 336476322 JELIDASWGIYGQB-UHFFFAOYSA-N 241.201 1.264 0 50 BDAA Cc1ccc(C(=O)NC2(C(=O)O)CCC2)n1C 129022826 ULQQTCWXOKCPDN-UHFFFAOYSA-N 236.271 1.071 0 50 BDAA O=C1Cc2cc(Br)ncc2N1 40571774 ITTBVIMPQOKVJZ-UHFFFAOYSA-N 213.034 1.339 0 50 BDAA in-vitro CNC(=O)c1sc(CC(F)(F)F)nc1C 335783854 GRCJELRJOCBCKR-UHFFFAOYSA-N 238.234 1.916 0 50 BDAA N=C(N)NOCCCOc1ccc(F)cc1 95918069 CIMGLZRRLLGIJQ-UHFFFAOYSA-N 227.239 1.009 0 50 BDAA C[C@@H]1CN(C(=O)[C@H]2C[C@H]3C=C[C@H]2C3)C[C@@H](C)O1 243446703 NEZSMDLNKQUADI-BNDIWNMDSA-N 235.327 1.834 0 50 BDAA O=C(OCc1nc(C2CCC2)no1)C1CC1 869315534 ALKRZCNCROFRKS-UHFFFAOYSA-N 222.244 1.790 0 50 BDAA CS(=O)(=O)C[C@H](O)c1ccccc1Cl 49574285 LKUZWZSOBAZUTG-VIFPVBQESA-N 234.704 1.418 0 50 BDAA in-vitro CCc1cccnc1C(=O)NC[C@@H]1CCCOC1 270977227 RHLZTJRRFIWJMO-NSHDSACASA-N 248.326 1.800 0 50 BDAA CC(C)=CCn1cnc2onc(C)c2c1=O 631017410 GRAMGVQVVQLWPC-UHFFFAOYSA-N 219.244 1.659 0 50 BDAA COC(=O)[C@@H](NCc1sccc1C)[C@@H](C)O 170608744 UNABMBVEAJTLMJ-SCZZXKLOSA-N 243.328 1.069 0 50 BDAA Cc1nc(-c2ccc(OC[C@H]3CO3)cc2)no1 196830670 APQOSRQYKACETC-NSHDSACASA-N 232.239 1.823 0 50 BDAA CC(F)(F)CNC(=O)[C@@H]1C[C@@H]2C[C@H](N)[C@@H]2C1 1615001045 KNOIXKUAUBWSBH-BGZDPUMWSA-N 232.274 1.131 0 50 BDAA CC(=O)N/C(=C/c1cccs1)C(=O)O 201134 GIYLBBHMKLRLOF-VMPITWQZSA-N 211.242 1.310 0 50 BDAA in-vitro Cc1ccc(C(=O)N2CCC(C(=O)O)CC2)cc1 269407 LTSJOPHCIJQZGZ-UHFFFAOYSA-N 247.294 1.932 0 50 BDAA in-vitro CN(CCNC(=O)OCC1CC1)c1ccccn1 1615585452 GORMGQZTIGXOMP-UHFFFAOYSA-N 249.314 1.654 0 50 BDAA COc1ncc(-c2cnn(C)c2CN)cc1C 935617758 LLEJFTVCVLJRSC-UHFFFAOYSA-N 232.287 1.258 0 50 BDAA COC(=O)c1nc(Cl)cc(N)c1Cl 118687797 FRMBCYILCYTPHY-UHFFFAOYSA-N 221.043 1.757 0 50 BDAA in-vitro O=C(O)CCCc1ccc2c(c1)OCCO2 4277054 ZFCRXHHGVUYVTG-UHFFFAOYSA-N 222.240 1.865 0 50 BDAA in-vitro COc1nc(NCc2ccco2)nc(OC)n1 5515232 JMYWJBIVOSGARR-UHFFFAOYSA-N 236.231 1.094 0 50 BDAA COc1cccc(CN(C)C[C@H]2CCN(C)C2)n1 225435697 WFUJFRCLVLKVQU-LBPRGKRZSA-N 249.358 1.474 0 50 BDAA C=CC(=O)N1CCc2cc(OC)c(F)cc2C1 863971348 PVHDZWOSGWVTGM-UHFFFAOYSA-N 235.258 1.905 0 50 BDAA CC(C)OC[C@@]1(c2ccccc2)NC(=O)NC1=O 5963073 BTLFNHWTEHPEFQ-ZDUSSCGKSA-N 248.282 1.146 0 50 BDAA Cn1ncc(C(=O)O)c1C(=O)Nc1ccccc1 12397374 ILJRGEMQNFCPTO-UHFFFAOYSA-N 245.238 1.371 0 50 BDAA COc1ccc(C(C)(C)C)cc1S(N)(=O)=O 15083055 HYZOFMZMAYTGRU-UHFFFAOYSA-N 243.328 1.640 0 50 BDAA CNS(=O)(=O)c1ccc(Cl)c(OC)c1 16448666 VIYNEMJYLHKQSC-UHFFFAOYSA-N 235.692 1.257 0 50 BDAA NNC1CCN(Cc2ccccc2)CC1 19169345 NUOSLMCEEMBSSI-UHFFFAOYSA-N 205.305 1.114 0 50 BDAA C1CCC(CNCCN2CCOCC2)CC1 19954042 GYFCGUNCWZVGBH-UHFFFAOYSA-N 226.364 1.489 0 50 BDAA CCC(=O)NCCc1nc2ccccc2[nH]1 146667 QNEQDAQMQXMDIZ-UHFFFAOYSA-N 217.272 1.632 0 50 BDAA in-vitro O=C(O)c1cccc(C2CCNCC2)c1 2559748 ICCKWGCLHGIEQE-UHFFFAOYSA-N 205.257 1.852 0 50 BDAA in-vitro Brc1cnc(N2CCC2)nc1 15042225 OOQMJOASAODMEW-UHFFFAOYSA-N 214.066 1.449 0 50 BDAA in-vitro O=c1cccc2n1C[C@@H]1CCCN3CCC[C@@H]2[C@@H]13 257484364 MMCQRJPAMIHLQX-SLEUVZQESA-N 244.338 1.820 0 50 BDAA biogenic C=CC(=O)N1CCOC[C@H]1c1nc(C)cs1 888098981 YXLGGAOZCOQRTE-VIFPVBQESA-N 238.312 1.537 0 50 BDAA O=C(O)CCNCCCc1cccc(F)c1 1776004310 QKOFURXMZNLUSO-UHFFFAOYSA-N 225.263 1.823 0 50 BDAA COCCC(=O)N1CCC[C@@H](CC(=O)O)CC1 299746634 YTMAGZHQDSFIBM-SNVBAGLBSA-N 243.303 1.126 0 50 BDAA Oc1cc(NCC2COC2)c2cccnc2n1 2325780449 HHXBVRUQEPJVAV-UHFFFAOYSA-N 231.255 1.394 0 50 BDAA S=C1NCCN1CCOc1ccccc1 174709 KEZFPCOFWDKIEH-UHFFFAOYSA-N 222.313 1.256 0 50 BDAA Nc1nnc(-c2cc(-c3ccco3)on2)o1 615376 JISZOBOAHBSPGH-UHFFFAOYSA-N 218.172 1.567 0 50 BDAA CCCCn1cc(N)c(=O)n(CCCC)c1=O 2173016 KRNCATJLSWMWKM-UHFFFAOYSA-N 239.319 1.192 0 50 BDAA OCCNCCOc1cccc2ccccc12 2930815 JRPNGLICMSJWSR-UHFFFAOYSA-N 231.295 1.801 0 50 BDAA O=C(O)CCCC(=O)OCc1ccco1 3105979 OAXMGUBECMCTSE-UHFFFAOYSA-N 212.201 1.578 0 50 BDAA O=C(O)c1ccc(Cl)cc1-n1cnnc1 4935649 DSTSETFZHGAIID-UHFFFAOYSA-N 223.619 1.619 0 50 BDAA CCOc1ccc(NC(=O)[C@H]2CCC(=O)N2)cc1 6658233 XRUMALMGUZSKDY-LLVKDONJSA-N 248.282 1.302 0 50 BDAA Cc1ccc(S(=O)(=O)NC2CC2)c(C)c1 6700430 SAKBNTFPPFLIJU-UHFFFAOYSA-N 225.313 1.744 0 50 BDAA NC1=N[C@](O)(c2ccc(Cl)cc2)CC1 6863373 CFQBALSDTQOQDB-SNVBAGLBSA-N 210.664 1.636 0 50 BDAA C[C@]12CCC(=O)[C@H](CCC(=O)O)[C@H]1CCC2=O 101368898 PCCFNLPWOFTZPJ-KKFJDGPESA-N 238.283 1.816 0 50 BDAA C[C@H]1CCCN(c2ccc(C(=O)O)nn2)CC1 110815760 WXNQYOASJHXWJO-VIFPVBQESA-N 235.287 1.801 0 50 BDAA CC(C)(C)OC(=O)NCC1(CO)CC1 21993547 NQILLQJICWRVRV-UHFFFAOYSA-N 201.266 1.284 0 50 BDAA Cn1nccc1C(=O)Oc1ccc(C=O)cc1 1009210 JSHGEHFISPZXDY-UHFFFAOYSA-N 230.223 1.452 0 50 BDAA c1ccc2c(CN3CCNCC3)c[nH]c2c1 22924625 ZTNAIHGOFCMOPJ-UHFFFAOYSA-N 215.300 1.573 0 50 BDAA C[C@@H]1CC(=O)[C@@]2(C)CCCC[C@@H]2S1(=O)=O 22015831 AUELPNDBQPCNSV-DVVUODLYSA-N 230.329 1.711 0 50 BDAA O=C(CC(C(=O)O)C(=O)O)c1ccsc1 22339159 JWRZXZNPVJGTLM-UHFFFAOYSA-N 228.225 1.106 0 50 BDAA C[C@H]1CCN(C(=O)OC(C)(C)C)[C@@H]1C(=O)O 32156413 HBXAVWDHOQFJAH-YUMQZZPRSA-N 229.276 1.717 0 50 BDAA CCSc1nnc(CC(N)=O)c2ccccc12 22022961 KYQYACKLPRUETC-UHFFFAOYSA-N 247.323 1.770 0 50 BDAA Cc1n[nH]c(=O)n1[C@H](C)c1ccc(F)cc1 65508011 ZPWITLIBCUQZEM-SSDOTTSWSA-N 221.235 1.628 0 50 BDAA C[C@H](C(=O)N1CCNC[C@H]1C)c1cccnc1 124856219 VTQYNTNFMPEQNC-MNOVXSKESA-N 233.315 1.005 0 50 BDAA CC(C)(C)C(=O)CNC(=O)c1cncc(O)c1 279516862 SHCTWQVBLFZSOK-UHFFFAOYSA-N 236.271 1.132 0 50 BDAA CCn1nc(C(=O)O)cc1C(F)(F)F 2537979 BJLMBVOXZSMLJE-UHFFFAOYSA-N 208.139 1.620 0 50 BDAA Cc1cc(=O)oc2ccc(O)c(C=O)c12 4099545 SOZAYZHWOYQKCU-UHFFFAOYSA-N 204.181 1.620 0 50 BDAA CC(C)(C)OC(=O)NC1=NC(=O)CS1 39123752 VWXXXOWXBIHOHV-UHFFFAOYSA-N 216.262 1.141 0 50 BDAA in-vitro Nc1c(N2CCC(O)CC2)ccc2ncccc12 37377348 YDSNPIWRMJSZOY-UHFFFAOYSA-N 243.310 1.778 0 50 BDAA CC(C)[C@H]1OCC[C@@H]1CNCc1cnn(C)c1 328631205 QPNFCZVIRCGZEU-CHWSQXEVSA-N 237.347 1.571 0 50 BDAA O=C1C[C@@H](c2noc(C3CC3)n2)CN1CC1CC1 329743258 XBUXDZCLHVNYGM-SNVBAGLBSA-N 247.298 1.673 0 50 BDAA C[C@H](CO)N(C)Cc1nccn1C(F)F 158392904 ZAPVOGZNIOORBN-SSDOTTSWSA-N 219.235 1.091 0 50 BDAA O=C(O)/C=C/Cc1ccc2c(c1)OCO2 71773834 YRHBIQKPJSJJTK-HNQUOIGGSA-N 206.197 1.599 0 50 BDAA Cc1csc(CNC(=O)[C@@]2(C)C[C@@H]2F)n1 335115990 OMKGAHGWHGQBQC-XVKPBYJWSA-N 228.292 1.816 0 50 BDAA CN(N)c1cccc(Br)c1 41210541 PIMZGCVPOYOYGE-UHFFFAOYSA-N 201.067 1.759 0 50 BDAA CCNC(=O)N1CCC([C@@H]2NCC2(C)C)CC1 335648913 JFUOYFZIWCOHQU-NSHDSACASA-N 239.363 1.426 0 50 BDAA CC1(C)CN(C(N)=O)C[C@H](C(F)(F)F)O1 335894707 AJOMRCMYWKIIOJ-RXMQYKEDSA-N 226.198 1.107 0 50 BDAA COC(=O)[C@@H]1CC=C[C@@H](C)[C@]1(C)C(=O)O 45027984 MHHVBCDDBZTFFN-FYBVGQRMSA-N 212.245 1.463 0 50 BDAA O=C(O)CCN1Cc2ccc(F)cc2C1=O 40449806 KHFRWQUDKMMYCA-UHFFFAOYSA-N 223.203 1.256 0 50 BDAA Cc1nccn1[C@@H](C)C(=O)NCCC(F)(F)F 426379593 CBWHPOMELXSZHV-ZETCQYMHSA-N 249.236 1.821 0 50 BDAA C[C@@H]1CN(c2ncccc2F)CCCO1 176837003 MDDXRYQRQRXBMH-SECBINFHSA-N 210.252 1.836 0 50 BDAA CCN1CCC[C@H](NC(=O)c2ccn(C)c2C)C1 195246035 JELAMTOVWNNVJB-LBPRGKRZSA-N 249.358 1.548 0 50 BDAA Cn1cccc1-c1noc([C@H]2CCNC2)n1 221522031 FSECBVMJGXGOAU-QMMMGPOBSA-N 218.260 1.152 0 50 BDAA COC(=O)c1sccc1[S@@](=O)O 196529525 WKQIZYNTWJZMKC-UHFFFAOYSA-N 206.244 1.115 0 50 BDAA C[C@H](c1ccc(F)cc1)N1CCC[C@@H](O)C1=O 148475783 IFGZRWAEKGVSCT-BXKDBHETSA-N 237.274 1.870 0 50 BDAA O=C(O)[C@H]1CCCCN1C(=O)[C@@H]1C[C@H]1C1CC1 238044644 KLWLTLSVYMVIRW-HBNTYKKESA-N 237.299 1.498 0 50 BDAA CCCc1cc(-c2nc(CC)nn2CCO)n[nH]1 952870145 SOQLQJIRJYSLJB-UHFFFAOYSA-N 249.318 1.175 0 50 BDAA Cc1nsc(N2CC[C@H](N(C)C)[C@@H]2C)n1 408518491 KPHBZVNQNSLBPE-CBAPKCEASA-N 226.349 1.375 0 50 BDAA CC(CO)(CO)CNc1ncccc1Cl 393872480 JNFSBEYXGKYEOZ-UHFFFAOYSA-N 230.695 1.138 0 50 BDAA COCCCn1cnc2cccc(F)c2c1=O 187899094 AWJVQIZBKTXKDC-UHFFFAOYSA-N 236.246 1.572 0 50 BDAA COC(=O)[C@H]1CCN1Cc1cncc(Cl)c1 705816121 UCDIACNEJWGVAD-SNVBAGLBSA-N 240.690 1.482 0 50 BDAA COCCn1cc(-c2ccc3nonc3c2)cn1 585124215 DZZDKJQUPGZYNJ-UHFFFAOYSA-N 244.254 1.733 0 50 BDAA CCNC(=O)[C@@H]1CCN(c2nc(C)cnc2C)C1 1506425960 HYOGTWDSJZEURG-LLVKDONJSA-N 248.330 1.056 0 50 BDAA Fc1cccc(-n2ncnc2[C@@H]2CCNC2)c1 216676437 USWMVCIHSQUDIY-SECBINFHSA-N 232.262 1.483 0 50 BDAA CCCn1nc(C)c(NC(=O)COC)c1C 1506415636 FGHKOHOBCJMABT-UHFFFAOYSA-N 225.292 1.495 0 50 BDAA NC(=O)/C=C/C(=O)Nc1ccccc1Cl 242067 JSJRBJRXVXUQLB-AATRIKPKSA-N 224.647 1.320 0 50 BDAA CCOC(=O)CNC(=O)CCc1ccccc1 5472743 CGJKZFKSJJAWSV-UHFFFAOYSA-N 235.283 1.299 0 50 BDAA CNCc1cnn(-c2cccc(C)c2)c1 13331616 LTSCKKGDKCAUBS-UHFFFAOYSA-N 201.273 1.900 0 50 BDAA in-vitro C[C@H](CO)N[C@@H]1CC[C@@H]1OCc1ccccc1 1615572480 UTYALPDCWVJIBX-BNOWGMLFSA-N 235.327 1.705 0 50 BDAA CCOC(=O)[C@H]1CCCC[C@H]1C(=O)O 5650668 XGRJGTBLDJAHTL-SFYZADRCSA-N 200.234 1.441 0 50 BDAA CC(C)(C)n1ncc(O)c(Cl)c1=O 5685942 HYHVRDPIPYBIRC-UHFFFAOYSA-N 202.641 1.357 0 50 BDAA Nc1ccc2oc(=O)c3c(c2c1)CCCN3 12375140 MUERDKGFAUTYEJ-UHFFFAOYSA-N 216.240 1.733 0 50 BDAA CCS(=O)(=O)Nc1cccc(C(=O)OC)c1 14256646 ILPYUEYDONWJJQ-UHFFFAOYSA-N 243.284 1.235 0 50 BDAA CCC(CC)C(=O)NC1CCN(C)CC1 16602535 GUAHSTRYDQVOFQ-UHFFFAOYSA-N 212.337 1.633 0 50 BDAA CCOC(=O)c1cnc(Br)nc1 167180123 UAHCQFHFHCFRKN-UHFFFAOYSA-N 231.049 1.416 0 50 BDAA C[C@@H](NC(=O)/C=C/C(=O)O)c1ccccc1 1754806 YBCNEBVTRKGSFM-FCZSHJHJSA-N 219.240 1.505 0 50 BDAA O=C(Nc1nccs1)c1cccnc1 29582 XOXGTZLXSYSIRP-UHFFFAOYSA-N 205.242 1.790 0 50 BDAA Cc1ccc(N2C(=O)C[C@@H](NC3CC3)C2=O)cc1 12416610 PTNVQUCRQHQMJM-GFCCVEGCSA-N 244.294 1.379 0 50 BDAA in-vitro Nc1cc2c(cc1-n1ccnc1)OCCO2 19868814 LJSUXDXDADFSBP-UHFFFAOYSA-N 217.228 1.226 0 50 BDAA in-vitro Cn1c(C(=O)O)cc2c(O)cc(O)cc21 1857783879 HASBYQROBDPLLT-UHFFFAOYSA-N 207.185 1.288 0 50 BDAA Cc1cnn([C@]2(C(=O)O)COC(C)(C)C2)c1 1875271522 GRFUGXVIXSQKPS-NSHDSACASA-N 224.260 1.170 0 50 BDAA CCOC(=O)c1[nH]nc(NC(=O)C2CC2)c1C 888130366 BEKMFJIZJCRWNK-UHFFFAOYSA-N 237.259 1.243 0 50 BDAA C=CC(=O)NCc1cccc(-c2nc[nH]n2)c1 1776006943 AUCVUBCVBGCFSQ-UHFFFAOYSA-N 228.255 1.274 0 50 BDAA CS(=O)(=O)Cc1ccc(Cl)nc1 40457268 IRDBHHYEFJTWNN-UHFFFAOYSA-N 205.666 1.280 0 50 BDAA in-vitro COc1nc(OC)nc(-c2ccccc2N)n1 32541580 OLLGBRUZQVFMER-UHFFFAOYSA-N 232.243 1.138 0 50 BDAA CCn1ccnc1CN1CCN2CCC[C@@H]2C1 171649187 GNALHFPBKHYHJS-GFCCVEGCSA-N 234.347 1.183 0 50 BDAA O=C(NCCc1cnn[nH]1)[C@@H]1CC12CCCCC2 426498590 NLJJIJRZSVWWOM-NSHDSACASA-N 248.330 1.434 0 50 BDAA C[C@H]1CN(CC2CC(F)(F)C2)CC[C@H]1O 334580007 RJFIJESNBABMRA-WCBMZHEXSA-N 219.275 1.734 0 50 BDAA C[C@]1(C(=O)NCc2cccc(O)c2)C[C@H]1F 335652422 BHOUYRAPGFUUSE-PWSUYJOCSA-N 223.247 1.757 0 50 BDAA COc1ncccc1-c1nccn1[C@@H]1CCOC1 2100545605 YNPINQHBAMSNSS-SNVBAGLBSA-N 245.282 1.915 0 50 BDAA COc1ccc([C@@H]2OC=N[C@H]2C(=O)O)cc1 1857796585 KVENNPQDFVZYRY-ZJUUUORDSA-N 221.212 1.248 0 50 BDAA CCOc1ccc(C[C@H](N)C(=O)O)cc1 1676579 RMYPEYHEPIZYDJ-JTQLQIEISA-N 209.245 1.040 0 50 BDAA CC[C@H]1COCc2nnc(-c3[nH]cnc3C)n21 2356148995 DCLSMSUDYNBQQK-QMMMGPOBSA-N 233.275 1.458 0 50 BDAA COC(=O)CCC(=O)NCc1ccccc1 2497837 PERYWTURIOYMTD-UHFFFAOYSA-N 221.256 1.256 0 50 BDAA COCC(=O)c1c(O)cc(OC)cc1OC 2510901 WKGYQHYYELHOBX-UHFFFAOYSA-N 226.228 1.239 0 50 BDAA biogenic,in-vitro O=C(O)[C@@H](O)c1c(F)c(F)cc(F)c1F 2511046 HKPLPZPFEQLEFM-ZETCQYMHSA-N 224.109 1.361 0 50 BDAA Fc1cccc(-c2nnc3n2CCNCC3)c1 2356165281 AXAJXAANOFPBKV-UHFFFAOYSA-N 232.262 1.230 0 50 BDAA CCCN1CCC(N[C@@H](C)COC)CC1 3683480 NSXIIDDYXDGIDB-NSHDSACASA-N 214.353 1.485 0 50 BDAA Cc1ccc(C)c(-n2c(C)cc(=O)[nH]c2=O)c1 6729023 RBHONLZZJMLTIE-UHFFFAOYSA-N 230.267 1.451 0 50 BDAA CCOC(=O)N1CCCN(C(=O)OCC)CC1 4902116 BKMIYLBTOKHSBI-UHFFFAOYSA-N 244.291 1.307 0 50 BDAA COc1cc(C=O)ccc1OCCCC(=O)O 2028956 WKFFJPNYTCCXSM-UHFFFAOYSA-N 238.239 1.751 0 50 BDAA Cn1ccc2cc(C(=O)N3CCOCC3)ccc21 36360496 ABNJEBGVCIZEON-UHFFFAOYSA-N 244.294 1.651 0 50 BDAA O=Cc1cccc(-c2cccc(C=O)n2)n1 6658718 NHWCJRHPJLHJPL-UHFFFAOYSA-N 212.208 1.769 0 50 BDAA CN(C)Cc1c(O)c[n+]([O-])c2ccccc12 33838010 PNDLSEYIMJWEES-UHFFFAOYSA-N 218.256 1.240 0 50 BDAA C[C@@H](CCC(=O)O)N1C(=O)c2ccccc2C1=O 39078581 QQPIBROBPGIYKT-QMMMGPOBSA-N 247.250 1.536 0 50 BDAA CC[C@H](C(=O)Nc1cccnc1)N(C)C 124440587 YXSLDPCPVLJKBW-SNVBAGLBSA-N 207.277 1.360 0 50 BDAA O=C(c1ccc(-c2cc[nH]n2)o1)N1CCCC1 32578237 ZLMCEAROTQQSIL-UHFFFAOYSA-N 231.255 1.906 0 50 BDAA C[C@@H]1C[C@]2(O)c3ccccc3N(C)[C@@H]2N1 71773157 BCXMVWNDJBSFKC-ZHAHWJHGSA-N 204.273 1.032 0 50 BDAA Cn1ccnc1CN(C(=O)[C@H]1CCCO1)C1CC1 44579387 FXWCBSCVWHWKIB-LLVKDONJSA-N 249.314 1.090 0 50 BDAA CC1(C)O[C@H]2C=C(Br)[C@@H](O)C[C@H]2O1 43763033 KBUBYZGDPQPDAU-BIIVOSGPSA-N 249.104 1.550 0 50 BDAA Cc1ccc2c(=O)n(CC(=O)O)cnc2c1C 42628390 LEKQRBCNYMCTKZ-UHFFFAOYSA-N 232.239 1.098 0 50 BDAA CN(CCC1(O)CCCC1)C(=O)CCC(=O)O 426604503 MUSTWEYTWXHXET-UHFFFAOYSA-N 243.303 1.005 0 50 BDAA N[C@H]1CC[C@@H](NC(=O)C2CCCC2)CC1 238689235 XQIAOPKYRQEQAX-XYPYZODXSA-N 210.321 1.563 0 50 BDAA COC(=O)C1(NC(=O)OC(C)(C)C)CCCC1 97756843 ZUKHCWGSKHOXBH-UHFFFAOYSA-N 243.303 1.997 0 50 BDAA CCc1ccccc1C(=O)N1CCNC(=O)[C@H]1C 162022448 ISTFQSJKLCWMFP-SNVBAGLBSA-N 246.310 1.210 0 50 BDAA CC(C)Cn1nccc1[C@H]1C[C@H]1C(=O)O 242592340 OQGPGARFOAFOPW-DTWKUNHWSA-N 208.261 1.727 0 50 BDAA CO[C@@H](C)C1CN(C(=O)OC(C)(C)C)C1 261508410 SBZMUAXRAALHFD-QMMMGPOBSA-N 215.293 1.888 0 50 BDAA O=C1Nc2ncccc2C12CCOCC2 382709393 WQXUWTAEAZJNTD-UHFFFAOYSA-N 204.229 1.082 0 50 BDAA CC(C)C[C@@H](O)C(=O)N(C)CC1(CO)CCC1 584892718 LPZKSZONCLWVQX-LLVKDONJSA-N 243.347 1.014 0 50 BDAA C[C@]1(CO)CCC[C@@H]1NC[C@H]1CCC=CO1 241383148 MSWKGRVZRHEZEM-FRRDWIJNSA-N 225.332 1.820 0 50 BDAA CC(C)(C)OC(=O)N1CC(N)(C(F)(F)F)C1 57219022 ORAKIPUXJZWAKD-UHFFFAOYSA-N 240.225 1.497 0 50 BDAA in-vitro C[C@H](N)C1CCN(C(=O)OC(C)(C)C)CC1 72208672 FQUVAASUKJSNRV-VIFPVBQESA-N 228.336 1.981 0 50 BDAA in-vitro COC(=O)c1cc(N)cc(F)c1Cl 165050941 XVTARICOQIMAEM-UHFFFAOYSA-N 203.600 1.848 0 50 BDAA in-vitro Cc1ccnc(N2CCc3nc[nH]c3C2)n1 820581009 KZIBDXHVVOCDJP-UHFFFAOYSA-N 215.260 1.071 0 50 BDAA O=c1[nH]ncc2cc(Br)ncc12 142083129 KSZMKWQAQIMWIV-UHFFFAOYSA-N 226.033 1.081 0 50 BDAA C[C@@H](NC(=O)CN1CCCC1)c1ccccc1 12383851 XKBUNLAOZIGDNT-GFCCVEGCSA-N 232.327 1.960 0 50 BDAA C[C@H](NC(=S)c1ccccc1)C(=O)O 330103 AOJKAGLIOPXBSP-ZETCQYMHSA-N 209.270 1.425 0 50 BDAA C[C@@H]1C[C@@H](C(=O)O)CN(C(=O)OC(C)(C)C)C1 114494297 BPUPMHVBVYPFDZ-RKDXNWHRSA-N 243.303 1.964 0 50 BDAA in-vitro Oc1cc(Br)cn2ccnc12 115982358 XXYKCEVQGXQKPS-UHFFFAOYSA-N 213.034 1.802 0 50 BDAA in-vitro N=C(O)N1CCC2(Cc3ccccc3C2)C1 328586731 OSXWNAJQSBNUCK-UHFFFAOYSA-N 216.284 1.970 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@H]2C[C@@]2(CO)C1 144950105 GMAGWSPHCFZKPN-CABZTGNLSA-N 227.304 1.626 0 50 BDAA Cc1n[nH]c(C)c1[C@@H]1CCCN1C(=O)[C@@H](C)N 158058338 ORYFOXLVSFKUEC-XCBNKYQSSA-N 236.319 1.037 0 50 BDAA Cc1nn(C)c(NC(=O)CCn2cccn2)c1C 264456739 UBUDVBGYTKYZBD-UHFFFAOYSA-N 247.302 1.262 0 50 BDAA CC[C@]12C[C@@H]1CN(C(=O)CCCn1cccn1)C2 1772806840 KOSHDHISSXGMMQ-TZMCWYRMSA-N 247.342 1.922 0 50 BDAA CN(C)c1nc(-c2ccccc2)[n+](C)s1 12378378 GLOHANSTICKTGM-UHFFFAOYSA-N 220.321 1.701 0 50 BDAA Nc1cncc(N2Cc3ccccc3[C@H](O)C2)n1 1857677398 ZVLLLOLLFRDMSF-LLVKDONJSA-N 242.282 1.112 0 50 BDAA CCOC(=O)C[C@H](N)c1ccc(F)cc1 127726 SIHVBHFOAHJMHU-JTQLQIEISA-N 211.236 1.779 0 50 BDAA in-vitro Cn1cc(Br)nc1Br 4352762 LDZBHYJUCHWPIT-UHFFFAOYSA-N 239.898 1.945 0 50 BDAA in-vitro CN(C)c1ccc2c(CC(=O)O)cc(=O)oc2c1 5328759 HQMBLJOHUDYJLK-UHFFFAOYSA-N 247.250 1.486 0 50 BDAA in-vitro CC[C@@H]1CN(c2ccnc(N)n2)CC[C@]1(C)O 248179144 XPBMZOWHWJHUTP-SKDRFNHKSA-N 236.319 1.046 0 50 BDAA CNC(=O)Cc1c(C(F)(F)F)coc1C 1875280164 XWIXIUFIIANPDE-UHFFFAOYSA-N 221.178 1.895 0 50 BDAA OC[C@]12CC[C@]1(CO)CN(Cc1ccccc1)C2 1875272553 DUSNYKGVVOJQAF-HUUCEWRRSA-N 247.338 1.253 0 50 BDAA C=CC(=O)N[C@@H]1CC[C@@H](CO)C(C)(C)[C@H]1C 1875376118 MROHWDROFBDJAK-GARJFASQSA-N 225.332 1.722 0 50 BDAA CCCCNC(=O)NCc1nc(C)c(C)[nH]1 1775985571 XPKZIUGXKYNTHA-UHFFFAOYSA-N 224.308 1.626 0 50 BDAA C=CC(=O)Nc1ccc(-n2ccc(O)n2)c(F)c1 1776003942 DLNJBKWKRYTPCG-UHFFFAOYSA-N 247.229 1.842 0 50 BDAA c1cc([C@@H]2CCCN(C3CCOCC3)C2)ncn1 72381920 ZMCKJBOBSKAYEN-GFCCVEGCSA-N 247.342 1.835 0 50 BDAA c1cncc(-c2nccn2CC2CNC2)c1 2100540838 RMEJUFTXQUDMEJ-UHFFFAOYSA-N 214.272 1.165 0 50 BDAA O=C(NC1CC1)c1c[nH]nc1[C@@H]1CCCO1 864427681 HCPCJEOCKSRRFM-VIFPVBQESA-N 221.260 1.153 0 50 BDAA CC(C)(O)[C@@H]1Cc2cc3ccc(=O)oc3cc2O1 51924 FWYSBEAFFPBAQU-LBPRGKRZSA-N 246.262 1.867 0 50 BDAA endogenous,in-man O=C(O)c1cc2ccc(O)cc2oc1=O 58026 LKLWLDOUZJEHDY-UHFFFAOYSA-N 206.153 1.197 0 50 BDAA biogenic O=C(Nc1ccc(F)cc1)c1cnccn1 190496 GYYWBZYUXVRWBM-UHFFFAOYSA-N 217.203 1.868 0 50 BDAA COc1ccc(NC(=O)c2ccc[n+]([O-])c2)cc1 283891 GOXAQTQDVPHRGW-UHFFFAOYSA-N 244.250 1.581 0 50 BDAA CC(C)(C)c1ccc(C(=O)Nn2cnnc2)cc1 327196 ZRJMLTLTACZQTJ-UHFFFAOYSA-N 244.298 1.960 0 50 BDAA CCOC(=O)/C=C/[C@@H]1COC(C)(C)O1 4521614 GZVXALXOWVXZLH-HQZHTGGTSA-N 200.234 1.257 0 50 BDAA in-vitro Cc1ccccc1CSc1n[nH]c(N)n1 6451566 QJNPGHVFNSIBFT-UHFFFAOYSA-N 220.301 1.988 0 50 BDAA Cc1ccnn1Cc1n[nH]c(=S)n1C1CC1 2537009 RFPCPVALSXMPRU-UHFFFAOYSA-N 235.316 1.829 0 50 BDAA CC(C)=Cc1c(O)nc2ccccn2c1=O 100068718 SRMCGNVDTDORSX-UHFFFAOYSA-N 216.240 1.823 0 50 BDAA COc1ncccc1C1=CCCS1(=O)=O 67907990 UTBOCVWIANYXGX-UHFFFAOYSA-N 225.269 1.250 0 50 BDAA Cc1cc(C)c(CN2CCO[C@@H](CN)C2)cc1C 65397390 YYFLMDNMQBCXNK-HNNXBMFYSA-N 248.370 1.771 0 50 BDAA Cc1ncsc1C(=O)N1CCn2nccc21 252484236 FSIULZOVNNFMIV-UHFFFAOYSA-N 234.284 1.308 0 50 BDAA COC(=O)/C=C1/Oc2ccccc2NC1=O 64864472 PSMQHDIICKBXEF-RMKNXTFCSA-N 219.196 1.074 0 50 BDAA CN(C)c1cnc(Br)cn1 38540608 FWXYKLVSUHVGKN-UHFFFAOYSA-N 202.055 1.305 0 50 BDAA Nc1nc2ccccc2nc1N1CCOCC1 332994 RSPQDUOGTUCXLB-UHFFFAOYSA-N 230.271 1.049 0 50 BDAA Cc1ccc(C(=O)N2CCOCC2)c(C)c1 514592 GBMRLXLDPAJNLF-UHFFFAOYSA-N 219.284 1.776 0 50 BDAA c1ccc(-n2ccnc2)c(CN[C@H]2CCOC2)c1 88688230 XFDLOLSRHSYISQ-ZDUSSCGKSA-N 243.310 1.751 0 50 BDAA COC(=O)c1nc2ccc(OC)cc2o1 221287487 SNPLBAJDYLJPJQ-UHFFFAOYSA-N 207.185 1.623 0 50 BDAA O=C(NC[C@@H]1CCCNC1)c1cccn1C1CC1 44501256 KSMSJNTUVWTHPD-LLVKDONJSA-N 247.342 1.552 0 50 BDAA Cc1nc(-c2cccnc2)c2cnn(C)c2n1 426527117 XTTPOEWJZCVZON-UHFFFAOYSA-N 225.255 1.734 0 50 BDAA Cc1ccc(-c2noc([C@@H]3CCCO3)n2)nn1 91848800 PDYXUMLTWXWJJS-VIFPVBQESA-N 232.243 1.687 0 50 BDAA CCCCCNC(=O)c1ccc2nnc(O)n2c1 338184597 MSXVPKSTHRFTFR-UHFFFAOYSA-N 248.286 1.355 0 50 BDAA CC(F)(F)COc1ccc(C(=O)O)cn1 142540105 LQMPOYYMWCQUPN-UHFFFAOYSA-N 217.171 1.814 0 50 BDAA CN(C)c1cc(I)ncn1 230530455 PIUQMBPVDAZNKD-UHFFFAOYSA-N 249.055 1.147 0 50 BDAA CCONC(=O)NC[C@H](C)Cn1ccnc1C 162675832 DSSCEBBEUVFMFR-VIFPVBQESA-N 240.307 1.078 0 50 BDAA CCOC[C@H]1CCCN1Cc1ccn(CC)n1 240971703 UBLKFRXYJIQZGM-CYBMUJFWSA-N 237.347 1.904 0 50 BDAA CCCNc1ccc(CC(=O)O)cc1N 675067584 KAKVQFJTWVBMCS-UHFFFAOYSA-N 208.261 1.718 0 50 BDAA Cc1ccc2n[nH]cc2c1[C@@H]1CCNC[C@H]1N 757213845 RHBKAVMFHZSMQX-MWLCHTKSSA-N 230.315 1.276 0 50 BDAA N[C@@H](c1ccccc1)C1(O)C[C@@H]2CC[C@H](C1)N2 958527525 BQJPDRWPMQDARL-WJLOJVBCSA-N 232.327 1.332 0 50 BDAA COC(=O)[C@@]1(N)CC[C@H](C)c2ccccc21 167452121 VWKSSWWGPAQPQB-TVQRCGJNSA-N 219.284 1.911 0 50 BDAA C=CC(=O)NC1CCC(C)(N(C)C)CC1 715541145 HKELSTJCXXCENS-UHFFFAOYSA-N 210.321 1.552 0 50 BDAA NC(=O)CCn1ccnc1[C@@H]1CC=CCC1 1875241023 LUOVCKSEVIVGKH-SNVBAGLBSA-N 219.288 1.582 0 50 BDAA COc1ccc(C(=O)CCC(=O)O)cc1F 394367 SNRFVYKMDZSFED-UHFFFAOYSA-N 226.203 1.882 0 50 BDAA in-vitro C=CC(=O)NC[C@H]1CCCN(CC2CC2)C1 1120553259 WAFVZOJQZYXKAK-GFCCVEGCSA-N 222.332 1.411 0 50 BDAA CN(C)C(=O)NC1CCC(CC(=O)O)CC1 719029738 KCZGQVQWQAJXSN-UHFFFAOYSA-N 228.292 1.291 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@H]2CNC[C@@H]2C1 4203029 FYUVLZRRIRGSTE-DTORHVGOSA-N 212.293 1.073 0 50 BDAA in-vitro C[C@H]1C(=O)OCN1C(=O)OCc1ccccc1 5760422 RPPNACKXIUVYEF-VIFPVBQESA-N 235.239 1.528 0 50 BDAA in-vitro C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCCC1 15442589 LYZNPJJKVMGOQL-VIFPVBQESA-N 242.319 1.522 0 50 BDAA in-vitro Nc1n[nH]c(Nc2ccc(Cl)cc2)n1 18183309 UPTMGVAONDEFRT-UHFFFAOYSA-N 209.640 1.784 0 50 BDAA in-vitro CCc1cc2c(NCCO)nc(C)nc2s1 5017344 VXMGUKNRCOQQIM-UHFFFAOYSA-N 237.328 1.966 0 50 BDAA Cc1ccc2[nH]c3c(c2c1)CCN[C@H]3C(=O)O 4235102 PCJSJSRPCICPIB-GFCCVEGCSA-N 230.267 1.748 0 50 BDAA in-vitro C=CC(=O)N[C@H]1CCCN(c2ccccc2)C1 848979315 TUBMTAYWLPIEEM-LBPRGKRZSA-N 230.311 1.958 0 50 BDAA COC(=O)c1cnc(Cl)c2cncn12 1875389845 VSYBSPBUPJRKHN-UHFFFAOYSA-N 211.608 1.169 0 50 BDAA C=CC(=O)N1CCOC[C@@H]1c1nc(C)cs1 888098964 YXLGGAOZCOQRTE-SECBINFHSA-N 238.312 1.537 0 50 BDAA CC1(C)C[C@]1(C)CNC(=O)NCC1(N)CCC1 892054174 SHOVQMWNNRKMLR-GFCCVEGCSA-N 239.363 1.603 0 50 BDAA COc1ccc([C@H]2CC[C@@H]2N[C@H](C)CO)cc1 1775987821 RIVZYXZRIKJSIJ-HONMWMINSA-N 235.327 1.912 0 50 BDAA CC1CCN([C@H](C)CNCCC(=O)O)CC1 1775996914 MVENYPDAGVRUFW-LLVKDONJSA-N 228.336 1.171 0 50 BDAA C[C@H](c1c[nH]c2ccccc12)[C@@H](O)C(=O)O 12401857 NUFXPJOTSOMKFZ-RDDDGLTNSA-N 219.240 1.717 0 50 BDAA biogenic Cc1nc(CC2CCN(C(=O)C3CC3)CC2)no1 928352227 AVXFBCNUYJCUMM-UHFFFAOYSA-N 249.314 1.569 0 50 BDAA COc1cc(C(=O)O)cc(OC)c1OC 347833 SJSOFNCYXJUNBT-UHFFFAOYSA-N 212.201 1.411 0 50 BDAA endogenous,in-man O=C(COc1ccc(F)cc1)Nc1ncccn1 525758 RDLKDBVNWHDAKS-UHFFFAOYSA-N 247.229 1.633 0 50 BDAA Cc1ccc(-n2ccc(N)cc2=O)cc1 3973143 SOXFKFLEUZTVHZ-UHFFFAOYSA-N 200.241 1.728 0 50 BDAA O=C(O)c1cc(-c2cccc(O)c2)[nH]n1 4262669 KOWRVFWZCLHEIU-UHFFFAOYSA-N 204.185 1.481 0 50 BDAA CNC(=O)CCCc1nc(-c2ccccc2)no1 4434097 ASVWTWHZXJYKGR-UHFFFAOYSA-N 245.282 1.805 0 50 BDAA COC(=O)c1cc2c(OC)c(OC)ccc2n1C 8417065 NDVOBVBQUFGGSI-UHFFFAOYSA-N 249.266 1.982 0 50 BDAA CC(C)CNC(=O)C[C@H]1CCC(=O)[C@@H]1C 225412442 STFSBJXUACXSBF-NXEZZACHSA-N 211.305 1.764 0 50 BDAA O=C(Nc1ccc(F)cc1)NN1CCCC1 225837183 VBKJMYXUSFFGII-UHFFFAOYSA-N 223.251 1.958 0 50 BDAA O=C1C[C@@H]2COC[C@@H](C1)N2Cc1ccccc1 100008700 QNGMGMDGAYWQHD-CHWSQXEVSA-N 231.295 1.619 0 50 BDAA Nc1cccnc1NCc1ccc(C(=O)O)cc1 21020932 FWRPELRETWATEG-UHFFFAOYSA-N 243.266 1.974 0 50 BDAA CC(C)[C@H](C)CNC(=O)N1CC[C@H]([C@H](C)O)C1 248508761 YIMVIUQOPVJIET-WOPDTQHZSA-N 242.363 1.691 0 50 BDAA C=CC(=O)N1CCOC[C@H]1CC(=O)c1ccco1 328594250 IMCONKLGIMWYRJ-SNVBAGLBSA-N 249.266 1.266 0 50 BDAA C[C@@H](Cc1ccccn1)N(C)C(=O)c1ncc[nH]1 71760368 ISZLSIDZBQVAKQ-JTQLQIEISA-N 244.298 1.508 0 50 BDAA COC(=O)c1ccc(Br)c(N)n1 39187057 OQUCMNQHZFOMPC-UHFFFAOYSA-N 231.049 1.213 0 50 BDAA in-vitro C1CC[C@@H]2[C@H](C1)OCCN2C[C@H]1CCOC1 336708566 VCDLHXWNWGLPBI-UPJWGTAASA-N 225.332 1.666 0 50 BDAA Cc1ncccc1C(=O)N(C)[C@@H]1CCCC[C@@H]1O 132840992 NSZOJCHCYFXTOO-OLZOCXBDSA-N 248.326 1.766 0 50 BDAA Cc1cccc(CN2C[C@@H]3CC[C@H](C2)C(=O)N3)n1 97713713 ALCJTDXTWYIDIW-YPMHNXCESA-N 245.326 1.100 0 50 BDAA CC1(C)C(CNC(=O)c2cccc(=O)[nH]2)C1(C)C 232776788 RKXZWKMSOIWYHJ-UHFFFAOYSA-N 248.326 1.787 0 50 BDAA OCc1ccc(-c2nc([C@@H]3CCOC3)no2)cc1 96132185 DKYREZIHDMDWKI-LLVKDONJSA-N 246.266 1.733 0 50 BDAA O=C(O)[C@@H]1CN(C(=O)c2ccoc2)C[C@H]1C1CC1 92107617 VQAZLBYQJADBEW-WDEREUQCSA-N 249.266 1.462 0 50 BDAA Cc1ccc2ncn([C@@H]3CCCNC3)c(=O)c2c1 258191157 MQQRQFDQTACSBB-LLVKDONJSA-N 243.310 1.629 0 50 BDAA Cc1cc(-c2cccc(O[C@@H](C)C(N)=O)c2)n[nH]1 534671780 OVEXSGUJQYDWGT-VIFPVBQESA-N 245.282 1.638 0 50 BDAA Cc1cc(CNC(=O)c2nccn2C)cnc1C 584899796 LKRCUATZGKJNPB-UHFFFAOYSA-N 244.298 1.362 0 50 BDAA CCNc1ccc(Br)nn1 49584904 BHZMZKHAILRMRV-UHFFFAOYSA-N 202.055 1.671 0 50 BDAA in-vitro C=CC(=O)N[C@H]1CCC[C@H]1C(=O)OCC 1356521127 QKTBDCHYMVBBAE-BDAKNGLRSA-N 211.261 1.020 0 50 BDAA COC[C@@H]1CN(C(=O)c2ccoc2)C[C@H](C)O1 188467557 CWNAGMRIMDWYNU-ONGXEEELSA-N 239.271 1.156 0 50 BDAA C[C@H]1CCN(C(=O)C[C@@H](O)C2CC2)CCS1 1616179229 LYJNXUAKQWQXTP-GXSJLCMTSA-N 243.372 1.501 0 50 BDAA Cc1nc(=N)c(CNc2ccccc2)cn1C 1534067608 XDIKVWVTTIHKBN-UHFFFAOYSA-N 228.299 1.820 0 50 BDAA C[C@H](n1ccnc1-c1cncn1C)C1(O)CC1 1875245384 XPXPMDIGHZCMCF-VIFPVBQESA-N 232.287 1.370 0 50 BDAA CC(C)(C)OC(=O)c1cc(C(=O)O)on1 215556284 LQKSBDDJUVFLDA-UHFFFAOYSA-N 213.189 1.328 0 50 BDAA CCOC(=O)c1cn2cc(N)ccc2n1 2563818 PKWHXLCNUIXDIK-UHFFFAOYSA-N 205.217 1.093 0 50 BDAA in-vitro CN1CC[C@@H]2C(=O)c3ccccc3[C@@H]2C1 4794420 DEWPKQVFBAGMSI-RYUDHWBXSA-N 201.269 1.918 0 50 BDAA in-vitro CCN[C@@H]1CCN(Cc2ccccc2)C1 22028691 ZSIUSRJKSLXIJH-CYBMUJFWSA-N 204.317 1.870 0 50 BDAA in-vitro COc1cc(/C=C/C(=O)O)ccc1OC(C)=O 156089 IHKNVZISLLDMOR-GQCTYLIASA-N 236.223 1.718 0 50 BDAA in-vitro COc1ccc(-c2c(C)n[nH]c2N)cc1OC 13115165 XHRZFDDZHQRHFP-UHFFFAOYSA-N 233.271 1.985 0 50 BDAA CCOC(=O)c1cn2c(N)cccc2n1 15020359 SDHJUHBOHSJBEH-UHFFFAOYSA-N 205.217 1.093 0 50 BDAA CSc1ncc(C(=O)O)c(Cl)n1 16739539 MYNMNRVNVCHWIT-UHFFFAOYSA-N 204.638 1.550 0 50 BDAA COC(=O)Cc1cc(=O)[nH]c2ccc(OC)cc12 201114454 QWYZWFBWBZDELR-UHFFFAOYSA-N 247.250 1.252 0 50 BDAA COc1ccc(N2C[C@@H](C(=O)O)CC2=O)cc1 112569 JIKAEHOGWAHVIJ-QMMMGPOBSA-N 235.239 1.133 0 50 BDAA in-vitro COc1ccc2cc(C(=O)O)n(C)c2c1 812777 KXACSDHQSUBYNG-UHFFFAOYSA-N 205.213 1.885 0 50 BDAA in-vitro CCOC(=O)c1nnn(Cc2ccccc2)c1C 3884545 DERCUHLDCICKMF-UHFFFAOYSA-N 245.282 1.812 0 50 BDAA in-vitro Cc1ccc(S(=O)(=O)[N@]2CC2(C)C)cc1 1857524961 OQYXPCXXWCNTAB-GFCCVEGCSA-N 225.313 1.778 0 50 BDAA CCCNC(=O)[C@H]1C[N@@]1Cc1ccc(OC)cc1 1857621601 MDQXDFJSAMXPHK-CZUORRHYSA-N 248.326 1.406 0 50 BDAA C=CC(=O)N1CCSC[C@@H]1C1CCC1 863970840 VXPIVSBZGMQNQR-SNVBAGLBSA-N 211.330 1.917 0 50 BDAA C=CC(=O)N1CCC(c2c[nH]nc2C)CC1 952879448 IKVMCAFNABFDCD-UHFFFAOYSA-N 219.288 1.610 0 50 BDAA C=CC(=O)NCC1(SCC)CCOCC1 1776000229 CKCVUCBTRVNPQT-UHFFFAOYSA-N 229.345 1.591 0 50 BDAA C[C@]1(C(=O)O)CCN(c2ncnc3[nH]ccc23)C1 263392091 GNUJKJJYISJBJQ-LBPRGKRZSA-N 246.270 1.259 0 50 BDAA CC(C)[C@@H](CO)CNC(=O)[C@@H]1CCO[C@H](C)C1 330675239 JBHXVCQAZLVYDM-IJLUTSLNSA-N 243.347 1.182 0 50 BDAA O=C(Nc1nccs1)c1ccc(F)cn1 334196804 NBERYLBFNCBHQG-UHFFFAOYSA-N 223.232 1.930 0 50 BDAA Cc1cn(C)nc1CN1C[C@@H]2CCC[C@@]2(N)C1 903769910 RINHRTOEOAOHHQ-WCQYABFASA-N 234.347 1.042 0 50 BDAA CN(C(=O)C1(c2cnco2)CC1)c1cn[nH]c1 2325805634 YKVSELXUXRWNDM-UHFFFAOYSA-N 232.243 1.092 0 50 BDAA Nc1cc(C(=O)O)ccc1NCc1cccnc1 319713 MHWWFBSFFVDUPF-UHFFFAOYSA-N 243.266 1.974 0 50 BDAA Cc1cc(-c2cncc(N)n2)c(F)cc1O 2356147634 GODZLHCPTLOVLS-UHFFFAOYSA-N 219.219 1.879 0 50 BDAA Cc1c(C(=O)O)nnn1Cc1ccccc1 4287771 WIULYDQJIFTHIK-UHFFFAOYSA-N 217.228 1.333 0 50 BDAA Cc1nn(-c2ccc(C(=O)O)cc2)c(O)c1C 4993455 KEPKTIJKRPYYAF-UHFFFAOYSA-N 232.239 1.893 0 50 BDAA CCC[C@@H](NC)C(=O)c1ccc2c(c1)OCO2 64859569 DFMLULIEUUXXSA-SNVBAGLBSA-N 235.283 1.986 0 50 BDAA in-vitro COc1cccc2c(=O)c(C)c(C(=O)O)[nH]c12 62616028 ZGNHIJVIWMQWPG-UHFFFAOYSA-N 233.223 1.543 0 50 BDAA COc1ccc([C@@H](O)c2nccn2C)cc1OC 143537 HNKACICFMWLDNO-GFCCVEGCSA-N 248.282 1.519 0 50 BDAA biogenic C[C@@H](Cc1ccc2c(c1)OCO2)N(C)C 2564445 JEJGUIDNYBAPGN-VIFPVBQESA-N 207.273 1.908 0 50 BDAA biogenic,in-vitro Cc1n[nH]c(C)c1CC(=O)NCc1ccccn1 70736471 YFFFHRXIVXALHH-UHFFFAOYSA-N 244.298 1.280 0 50 BDAA COC(=O)[C@@H]1CNC[C@H]1Cc1ccccc1 229202405 RMDCSPLWOJAIFR-VXGBXAGGSA-N 219.284 1.238 0 50 BDAA CC[C@@]1(C)NC(=O)[C@H](C(Cl)(Cl)Cl)O1 71773024 LGAGUEXDOQZRKH-XINAWCOVSA-N 246.521 1.998 0 50 BDAA O=C(N[C@H]1CCCNC1)c1cccc(Cl)n1 120255026 NJZXGQDXCGALGG-QMMMGPOBSA-N 239.706 1.217 0 50 BDAA O=C(O)Cc1ncc(F)cc1C(F)(F)F 199721023 URWGVWUYWSADSM-UHFFFAOYSA-N 223.125 1.867 0 50 BDAA CCc1nc(-c2ccc3c(c2)OCCO3)nn1C 426441976 RMCVPIWULCQUIQ-UHFFFAOYSA-N 245.282 1.816 0 50 BDAA CCn1nccc1-c1cc(=NC(C)C)nc(N)[nH]1 426479644 DYKHYTVFIKGPHQ-UHFFFAOYSA-N 246.318 1.184 0 50 BDAA CCc1nc(NCCc2ccnn2C)ncc1C 426685236 DQFBYDCRMZBBSO-UHFFFAOYSA-N 245.330 1.736 0 50 BDAA CC(C)(C)OC(=O)NC1CC2(CCN2)C1 95743392 RRMQBXQOCRBMDL-UHFFFAOYSA-N 212.293 1.406 0 50 BDAA Cc1nsc(N2CCC[C@@H]2CF)n1 292793920 MUJCGRMXDYURJY-SSDOTTSWSA-N 201.270 1.785 0 50 BDAA O=C(CCCF)Nc1ncc(C2CC2)[nH]1 622045727 RVMBQMJOCCOPEQ-UHFFFAOYSA-N 211.240 1.975 0 50 BDAA CC(C)(C)OC(=O)n1ccc(C(=O)O)n1 238106119 LBNMIKIVJHHDNF-UHFFFAOYSA-N 212.205 1.365 0 50 BDAA COc1c(Cl)nc(Cl)nc1C(=O)O 261508346 RMXQJMZYYBRLHW-UHFFFAOYSA-N 223.015 1.490 0 50 BDAA Cc1nn[nH]c1C(=O)NCc1cc(C(C)C)on1 534579878 VZCKGDLPXGCTAR-UHFFFAOYSA-N 249.274 1.155 0 50 BDAA O=C(Nc1ccc(O)cc1)N1CCOCC1 469224 AYNTYKLVPWIEEX-UHFFFAOYSA-N 222.244 1.256 0 50 BDAA CC(C)(C)OC(=O)N1CC([C@H]2CCCNC2)C1 90411817 CGALLHHGALTGRV-JTQLQIEISA-N 240.347 1.853 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1C[C@H]2CC[C@H]1CNC2 100025300 UHWAZPYFRBULMP-UWVGGRQHSA-N 226.320 1.605 0 50 BDAA in-vitro CSC[C@H]1CCCN1C(=O)c1cncnc1 273597301 FAZABBBBYICZQD-SNVBAGLBSA-N 237.328 1.444 0 50 BDAA COc1cccc(CN(C)C(=O)[C@@H]2C[C@@H]2C)n1 189266989 BYOHCAIWMAUTJL-GXSJLCMTSA-N 234.299 1.705 0 50 BDAA CSC[C@](C)(O)CNC[C@@H]1CCSC1 225610835 AAUYLQJLSFCXAE-VHSXEESVSA-N 235.418 1.443 0 50 BDAA C[C@@H](CNC(=O)OC(C)(C)C)C(=O)O 2389504 GDQRNRYMFXDGMS-LURJTMIESA-N 203.238 1.232 0 50 BDAA in-vitro CC(C)c1cc(=O)[nH]c(SCC(=O)O)n1 4943267 HOSYMAZROFACBF-UHFFFAOYSA-N 228.273 1.070 0 50 BDAA in-vitro O=C(O)[C@@]1(c2ccccc2)CCCCN1 12376044 ROLZGXIJZZQJSA-LBPRGKRZSA-N 205.257 1.740 0 50 BDAA in-vitro CC(C)(C)OC(=O)Nc1ncc(CO)o1 34927170 PGEVXKGJTFWFFQ-UHFFFAOYSA-N 214.221 1.514 0 50 BDAA in-vitro CC(=O)Nc1ccc(N(C)C(C)=O)c(F)c1 267038727 HFOXSZQSPLTQQL-UHFFFAOYSA-N 224.235 1.767 0 50 BDAA CCC[C@H](CC(=O)OCC)OC(C)=O 5649311 UYBMIHNGXIOMAW-SECBINFHSA-N 202.250 1.671 0 50 BDAA CC(C)(C)OC(=O)NCC1(CN)CCC1 204950014 SPDDULNAYNIRIQ-UHFFFAOYSA-N 214.309 1.640 0 50 BDAA COC(=O)c1ccc(-n2ccnc2)cc1 166389 KUBBZTZQWIGHFH-UHFFFAOYSA-N 202.213 1.659 0 50 BDAA in-vitro C=CC(=O)N1CC[C@H](C2CCOCC2)C1 863970831 VNQRLCVGHAESRQ-NSHDSACASA-N 209.289 1.448 0 50 BDAA O=C(Nc1nnco1)c1ccc(F)cc1 1776004376 JYDQOYTUFULCOL-UHFFFAOYSA-N 207.164 1.461 0 50 BDAA O=C1CCCN1Cc1nc(-c2ccsc2)no1 20166127 KEAQLOFTPLNDOA-UHFFFAOYSA-N 249.295 1.921 0 50 BDAA CNC(=O)CSC[C@H]1CC[C@H](C)O1 252499336 RYZWTUVMZGAAHV-JGVFFNPUSA-N 203.307 1.033 0 50 BDAA c1ccc(CN=c2ccnc3[nH][nH]cc2-3)cc1 2325816014 CIMNMSPIBDAPBO-UHFFFAOYSA-N 224.267 1.944 0 50 BDAA COC[C@H](C)NC(=O)Cc1cccs1 31728 XCFBLVKTKPXYNQ-QMMMGPOBSA-N 213.302 1.442 0 50 BDAA CC[n+]1c(S(=O)(=O)O)ccc2ccccc21 1884069 VDLUATXFGISGEH-UHFFFAOYSA-O 238.288 1.394 0 50 BDAA COc1ccc(Cn2cc(C)c(O)n2)cc1OC 2144691 VESDIOPFTHQQJU-UHFFFAOYSA-N 248.282 1.963 0 50 BDAA O=Cc1ccc(Br)cc1O 4290769 HXTWKHXDFATMSP-UHFFFAOYSA-N 201.019 1.967 0 50 BDAA in-vitro Cc1nnc(S)n1-c1ccc2c(c1)OCO2 6402041 BDNGMUDYJBIRJM-UHFFFAOYSA-N 235.268 1.593 0 50 BDAA COc1cccc(CNCC2CCNCC2)c1 10434678 AVJUQKQROJHOAG-UHFFFAOYSA-N 234.343 1.784 0 50 BDAA C[C@H](C(=O)O)N1C(=O)Cc2ccccc21 8306769 HJECHQFTTGWUQW-SSDOTTSWSA-N 205.213 1.049 0 50 BDAA Nc1cnn(Cc2ccc(F)cc2F)c1 50884807 KJUVZIAADOZCEH-UHFFFAOYSA-N 209.199 1.792 0 50 BDAA COC(=O)c1ccc(CN2CCN[C@H](C)C2)cc1 22798621 UMYOUNGBUSQMCP-LLVKDONJSA-N 248.326 1.267 0 50 BDAA CCOC(=O)C/C(O)=C1\C(=O)Nc2ccccc21 102314291 WXJAZGWUTVVREO-ZRDIBKRKSA-N 247.250 1.861 0 50 BDAA Cc1c(CNC(=O)OC(C)(C)C)c(N)nn1C 306872614 VMXYFUYIQMWQCD-UHFFFAOYSA-N 240.307 1.335 0 50 BDAA Cc1ccc(C(=O)O)cc1[S@](=O)O 116346788 ANIGAFMHMXGIOX-UHFFFAOYSA-N 200.215 1.274 0 50 BDAA C[C@@H]1CC(=O)N(OCc2ccccc2)C1 34369909 LXTJOZDDAXQXMK-SNVBAGLBSA-N 205.257 1.987 0 50 BDAA CCn1cc2ncn(-c3ccccc3)c(=O)c2n1 2802644 DXBBEKALCVVXCG-UHFFFAOYSA-N 240.266 1.602 0 50 BDAA C[C@H]1OCCC[C@H]1C(=O)NCc1cccn1C 335848302 WXTIDUBKSHVUOF-ZYHUDNBSSA-N 236.315 1.456 0 50 BDAA O=C(CCCCO)Nc1cccc(C(=O)O)c1 34925090 DJBGKIXPSOSKBR-UHFFFAOYSA-N 237.255 1.486 0 50 BDAA C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C(=O)O)O1 214469714 IJMIYSXHHOKJEZ-HTQZYQBOSA-N 245.275 1.095 0 50 BDAA C[C@@H]1C[C@H]1CNC(=O)NC[C@H]1CCCO1 333879034 WBCWSGLSWLBLCS-KXUCPTDWSA-N 212.293 1.121 0 50 BDAA COCC(=O)N[C@H]1CCCc2cc(OC)ccc21 72437651 XZKDGXGKILJYJQ-ZDUSSCGKSA-N 249.310 1.835 0 50 BDAA O=C1N=CC=C[C@H]1c1noc(-c2ccoc2)n1 241447097 NRDXRNJVRGBFLM-QMMMGPOBSA-N 229.195 1.580 0 50 BDAA O=C(c1cc(F)ccc1O)N1CCOCC1 131791018 WBNULGVKDRHEAT-UHFFFAOYSA-N 225.219 1.004 0 50 BDAA C[C@H](NC(=O)c1cncc(=O)[nH]1)C1=CCCCC1 426689201 KMLRWCXZUSHJLD-VIFPVBQESA-N 247.298 1.389 0 50 BDAA Cc1cccc(CCN2C(=O)OC(C)(C)C2=O)n1 95510405 GTHFYOAYGJTVSW-UHFFFAOYSA-N 248.282 1.690 0 50 BDAA COc1cc2cc(C(=O)O)[nH]c(=O)c2cc1OC 145408749 KENOQFCIXCRXLA-UHFFFAOYSA-N 249.222 1.244 0 50 BDAA CC[C@H](C)N1CCC(F)(F)[C@H](CO)C1 334696053 OYAXZSJBHQQUTB-IUCAKERBSA-N 207.264 1.734 0 50 BDAA O=c1cc(Br)cnn1CC1CCC1 255187984 ICTHGEGIEHZWLD-UHFFFAOYSA-N 243.104 1.806 0 50 BDAA CO[C@@H](C)C(=O)NCc1ccc(Cl)cn1 182138529 JTOGLECHKVJAEX-ZETCQYMHSA-N 228.679 1.386 0 50 BDAA O=c1[nH]c2cc(F)cc(Br)c2[nH]1 146965887 JXPSJWNAGSKHHA-UHFFFAOYSA-N 231.024 1.758 0 50 BDAA Cc1nccn1CC[C@@H](C)NCCc1ncc[nH]1 821181749 KNZZNSHRQKBIEN-LLVKDONJSA-N 247.346 1.526 0 50 BDAA CC(C)(C)OC(=O)c1[nH]nc2ccncc12 675050773 WLXQDZLRTFUZBY-UHFFFAOYSA-N 219.244 1.913 0 50 BDAA Cc1nccc(N2CCc3nc(N)sc3C2)n1 195531008 OTUNKUKWIFQQAJ-UHFFFAOYSA-N 247.327 1.386 0 50 BDAA CCC(CC)(CO)CN(C)C(=O)c1cn[nH]c1 1506402341 NMPMRDMXJZXAPZ-UHFFFAOYSA-N 239.319 1.280 0 50 BDAA OCCn1ccnc1-c1ccncc1Cl 1875250335 PWDINMCJIOHUDS-UHFFFAOYSA-N 223.663 1.591 0 50 BDAA COC(=O)[C@H]1C[C@@H]1NC(=O)OCc1ccccc1 210461740 LDUAAHZTNAGKCO-QWRGUYRKSA-N 249.266 1.474 0 50 BDAA O=C(O)c1cc(F)ccc1-c1ncccn1 116597459 GWFSRJKDYXADOG-UHFFFAOYSA-N 218.187 1.981 0 50 BDAA O=C(O)c1cc(NC(=O)C2CC2)cc(C(=O)O)c1 4832026 VXBYVFVIEUTVBH-UHFFFAOYSA-N 249.222 1.432 0 50 BDAA Cc1n[nH]cc1C(=O)N[C@H]1CC[C@H](F)C1 335313724 RGRGJOKPCHQDRB-YUMQZZPRSA-N 211.240 1.339 0 50 BDAA Cn1ncnc1COc1c(F)cccc1F 336031713 AXEMYZVBCNGEPB-UHFFFAOYSA-N 225.198 1.672 0 50 BDAA CCOC(=O)[C@H]1Cc2ccccc2NC1=O 34496473 XQLHDHBDHOYWEY-VIFPVBQESA-N 219.240 1.361 0 50 BDAA in-vitro NC(=O)c1cccc(N)c1OCC(F)F 164101264 WVIPRUDHZZUGND-UHFFFAOYSA-N 216.187 1.012 0 50 BDAA in-vitro Cc1nn2c(-c3cccnc3)nnc2s1 5533617 RDKQTGVTJHPERV-UHFFFAOYSA-N 217.257 1.556 0 50 BDAA O=c1cccc2n1C[C@@H]1C[C@H]2CN2CCCC[C@@H]12 5997896 FQEQMASDZFXSJI-AVGNSLFASA-N 244.338 1.820 0 50 BDAA in-vitro O=C(O)[C@@H]1CCC(=O)N1c1ccccc1 11894500 JITXFZOGKNNXCT-VIFPVBQESA-N 205.213 1.267 0 50 BDAA in-vitro CC(=O)NCCNC(=O)c1cc2ccccc2[nH]1 12391728 OMABAGHTKRKDJO-UHFFFAOYSA-N 245.282 1.034 0 50 BDAA Cc1ncc2c(c1O)CO[P@](=O)(O)OC2 13555417 KCAJHODRYGNBSX-UHFFFAOYSA-N 231.144 1.243 0 50 BDAA in-vitro Cc1cccc(C)c1NC(=O)CN1CCOCC1 19301170 SOFDCJAETSXSQK-UHFFFAOYSA-N 248.326 1.574 0 50 BDAA CN(C)C(=O)c1cccc(C2CCNCC2)n1 19686719 OJNIXGZEYAVYQB-UHFFFAOYSA-N 233.315 1.250 0 50 BDAA Nc1ncnc2c1ncn2[C@@H]1CCCCO1 2043262 ATNWAGKQIUHFQP-ZETCQYMHSA-N 219.248 1.108 0 50 BDAA in-vitro CC(=O)N1CCN(CCCc2ccccc2)CC1 19609142 XQYKCRQRBYLELO-UHFFFAOYSA-N 246.354 1.783 0 50 BDAA C=CC(=O)N1CC2(CCCC2)C[C@@H]1CO 1875368149 UKXOHONTDDWMKC-SNVBAGLBSA-N 209.289 1.326 0 50 BDAA C=CC(=O)N[C@@H]1CCc2cn(C(C)C)nc2C1 888102260 SMFCJCQEUAJPRZ-LLVKDONJSA-N 233.315 1.624 0 50 BDAA Cn1nc2c(c1/C=C/c1nccc(O)n1)CCC2 899361279 XAYVNZOAYUMOCL-AATRIKPKSA-N 242.282 1.575 0 50 BDAA O=C(O)CN(C(=O)[C@H]1CC12CC2)c1ccccc1 263222790 PLELFIINXUXZHT-LLVKDONJSA-N 245.278 1.904 0 50 BDAA O=C1CNC(=O)N1C(C1CCC1)C1CCC1 325476107 WKPHIYGZIZYDAS-UHFFFAOYSA-N 222.288 1.507 0 50 BDAA Cc1[nH]nc2c(C(=O)N3CC(C)C3)cccc12 2325762904 YJTOLQMLSDKSMP-UHFFFAOYSA-N 229.283 1.963 0 50 BDAA O[C@]1(c2ccccn2)COc2ccccc2O1 230249 UQBAZSZCNIKUNS-CYBMUJFWSA-N 229.235 1.698 0 50 BDAA CN(C)CCn1c(C(=O)O)cc2ccccc21 403688 NAESQRUAIUTMJO-UHFFFAOYSA-N 232.283 1.901 0 50 BDAA Nc1c(S(=O)(=O)O)ccc2ccccc12 1669725 ONZWNZGVZFLMNZ-UHFFFAOYSA-N 223.253 1.669 0 50 BDAA CC(=O)CC(O)(C(F)(F)F)C(F)(F)F 1614774 PUQOFPBLAZEPBN-UHFFFAOYSA-N 224.100 1.821 0 50 BDAA in-vitro CCOP(=O)(CS(C)(=O)=O)OCC 4533363 DFCKGLGTOXDULU-UHFFFAOYSA-N 230.222 1.255 0 50 BDAA Cc1nn2cccnc2c1-c1ccc(=N)[nH]c1 2356165657 MURUGFGDQWOEKB-UHFFFAOYSA-N 225.255 1.512 0 50 BDAA CC(C)(C)OC(=O)N[C@@H]1CCCC[C@@H]1N 4202979 AKVIZYGPJIWKOS-DTWKUNHWSA-N 214.309 1.781 0 50 BDAA O=S(=O)(Nc1cccnc1)N1CCCCC1 4412581 BZFWSCAGXIRCHI-UHFFFAOYSA-N 241.316 1.224 0 50 BDAA Cc1ccc(Cl)cc1Nc1nc(=O)cn[nH]1 8856400 KADDQOJTXJJBBN-UHFFFAOYSA-N 236.662 1.870 0 50 BDAA NC[C@H]1Cc2cccc(-c3ccc(N)nc3)c2O1 67769983 CUOHEPPLSJUIOM-LLVKDONJSA-N 241.294 1.593 0 50 BDAA NNC(=S)NCc1c(F)cccc1Cl 67800155 UNKOVSDXLCHTGN-UHFFFAOYSA-N 233.699 1.317 0 50 BDAA Nc1ccncc1-n1ccc(-c2cnccn2)n1 65460679 SVNNRFNCFUBCNO-UHFFFAOYSA-N 238.254 1.307 0 50 BDAA N[C@@H](Cc1ccc2ccccc2c1)C(=O)O 128256 JPZXHKDZASGCLU-LBPRGKRZSA-N 215.252 1.794 0 50 BDAA biogenic,in-vivo O=C(c1ccc(Cl)cc1F)N1CCOCC1 32768049 YTJZPBPSJDAQLY-UHFFFAOYSA-N 243.665 1.952 0 50 BDAA Cc1ccc(=O)n(C[C@@H]2CCC(F)(F)C2)n1 334622457 ZTUFEIJNJJMESD-SECBINFHSA-N 228.242 1.987 0 50 BDAA CC(C)C1(CNC(=O)[C@H]2CCNC(=O)C2)CC1 155760814 UZWUAGYNRGYZQM-JTQLQIEISA-N 238.331 1.065 0 50 BDAA CC[C@H]1OCCC[C@H]1C(=O)Nc1cn[nH]c1 335282564 ADRUJSSKRHSWQG-NXEZZACHSA-N 223.276 1.553 0 50 BDAA Cc1cc(C)n(C[C@@H](O)c2ccc(N)cc2)n1 30769267 SHZSYYFREVBPAJ-CYBMUJFWSA-N 231.299 1.816 0 50 BDAA C[C@]12CCN(Cc3cnn[nH]3)C[C@@H]1C2(F)F 336275606 XGSKPDKVGOHKHZ-IUCAKERBSA-N 228.246 1.282 0 50 BDAA CC(C)(C)OC(=O)N1CCC[C@]12CCNC2 43220736 LZBANXJWOBNBLH-GFCCVEGCSA-N 226.320 1.749 0 50 BDAA in-vitro COC(=O)c1cc2oc(N)nc2cc1F 228902632 IQMIPJVSRHCRQC-UHFFFAOYSA-N 210.164 1.336 0 50 BDAA O=C(O)CCC(=O)N1C[C@@H]2CCC[C@H](C2)C1 426435479 ZMWXCSPOCBSTKV-NXEZZACHSA-N 225.288 1.500 0 50 BDAA Cn1c(-c2ccccc2)c[n+]2cccnc12 196164341 PQJTYKMIHDANQU-UHFFFAOYSA-N 210.260 1.826 0 50 BDAA CC(C)C[C@H](C)NC(=O)N1CC(F)C1 335657534 XZJNNJBCZIWKAC-QMMMGPOBSA-N 202.273 1.784 0 50 BDAA O=C(OCc1ccccc1)N1CC=CC[C@H]1CO 238730435 KNESSVMWPUAPEL-ZDUSSCGKSA-N 247.294 1.946 0 50 BDAA CCOC(=O)c1cc(C)n(C(F)F)n1 341800199 POQNVDGRDZJBHC-UHFFFAOYSA-N 204.176 1.763 0 50 BDAA C[C@@H]1CC(=O)NCCN1C(=O)OC(C)(C)C 261509001 YYUDYBHUSQCFFO-MRVPVSSYSA-N 228.292 1.132 0 50 BDAA COCC[C@H]1CN(c2nnc(C)s2)CCO1 670452041 XWZMCSOWBPQPAM-VIFPVBQESA-N 243.332 1.088 0 50 BDAA COCc1nc(C2CCCC2)n(CCCO)n1 670473038 ZVVAVJNFABGHGS-UHFFFAOYSA-N 239.319 1.465 0 50 BDAA Cc1cc(NN)ncc1Br 75759769 VGEGKVPVLNEKPE-UHFFFAOYSA-N 202.055 1.438 0 50 BDAA in-vitro CCOC(=O)c1cn(C)c2c(Cl)ncnc12 96268943 QHJRFRBZZQGKCR-UHFFFAOYSA-N 239.662 1.798 0 50 BDAA in-vitro CN(Cc1ccccc1)[C@@H](CNC(=N)N)C1CC1 186889888 JUWRMDZZGHLBIH-ZDUSSCGKSA-N 246.358 1.380 0 50 BDAA Cc1cnc(COc2nc(C)no2)cn1 170623092 HOHHJRNWBIYPFV-UHFFFAOYSA-N 206.205 1.055 0 50 BDAA Cc1noc([C@@H](C)N(C)C(=O)C(C)C)n1 654203393 SZSMFAVCSPELIV-SSDOTTSWSA-N 211.265 1.553 0 50 BDAA Cc1nccn1CCCN1CCN2CCC[C@H]2C1 244691755 JISWJSHOCAHONO-AWEZNQCLSA-N 248.374 1.362 0 50 BDAA CC[C@H]1CCN=C(NCc2ccccc2)N1 1776005532 DLKBUFKGFANWIV-LBPRGKRZSA-N 217.316 1.904 0 50 BDAA CCOC(=O)c1cc(CN(CC)C2CC2)on1 600840565 ISAXMRZBHYGKON-UHFFFAOYSA-N 238.287 1.836 0 50 BDAA Cc1[nH]nc(C(=O)N[C@H]2CCC[C@H]2F)c1C 335125254 KHGGRDUYKKWYBQ-BDAKNGLRSA-N 225.267 1.647 0 50 BDAA CNC/C=C/COc1ccc(OC)cc1 16623463 GJYADLOEUVVLFS-ONEGZZNKSA-N 207.273 1.850 0 50 BDAA Cc1nc(CN2C[C@H]3C[C@H](O)[C@H]3C2)sc1C 1772707522 UMAQXILLSJXQOG-VWYCJHECSA-N 238.356 1.573 0 50 BDAA CCC[C@@]1(c2ccccc2)CNC(=O)N1 5714581 SZSPVUFMLKWQPG-LBPRGKRZSA-N 204.273 1.995 0 50 BDAA O=c1[nH]c2cc(Br)cnc2[nH]1 11535673 VHCRLTJPUNUZRN-UHFFFAOYSA-N 214.022 1.014 0 50 BDAA in-vitro COC(=O)[C@@H]1CC(=O)N(c2ccccc2OC)C1 12404731 ASQNLJSCRKWEGH-SECBINFHSA-N 249.266 1.221 0 50 BDAA O=C(O)[C@@H](O)c1ccccc1Br 12954308 YBNMJUAXERDNRJ-ZETCQYMHSA-N 231.045 1.567 0 50 BDAA CC(=O)Nc1cccc(OC2CCNCC2)c1 14631912 VUHTTZFQPPZFPA-UHFFFAOYSA-N 234.299 1.776 0 50 BDAA Cc1ccc([C@@H](C(=O)O)N2CCOCC2)cc1 16739309 IEXNONCNAKPQBL-LBPRGKRZSA-N 235.283 1.453 0 50 BDAA O=C(O)CCCC[C@@H]1SC[C@H]2N=C(O)N[C@@H]21 35024345 YBJHBAHKTGYVGT-FJXKBIBVSA-N 244.316 1.001 0 50 BDAA biogenic,in-man CC1(C)[C@H]2CC[C@@]13CS(=O)(=O)[N@]1O[C@]13C2 1857522661 GBBJBUGPGFNISJ-VFRUTBLMSA-N 229.301 1.100 0 50 BDAA CNC(=O)C1(CN2C[C@H]3CC[C@H]2C3)CCCC1 1875321544 MJSWFYRFZVIEGQ-RYUDHWBXSA-N 236.359 1.777 0 50 BDAA CC(C)(C)OC(=O)NCC12CC(CO)(CO1)C2 958538013 OYVPBXQCMHWRMT-UHFFFAOYSA-N 243.303 1.053 0 50 BDAA Cc1ccc(O)c(C(=O)N2CCO[C@@H](C)[C@@H]2C)c1 151021174 DUZLOWZMCURCLG-QWRGUYRKSA-N 249.310 1.950 0 50 BDAA CO[C@@H](C)COC(=O)C[C@@H](CN)CC(C)C 408525701 VPYLZMNNXMEMRA-QWRGUYRKSA-N 231.336 1.576 0 50 BDAA C[C@@H]1CC[C@@H]2CN=C(NCC(C)(C)F)N2C1 2325801636 QLPIBLIWZSFBAS-NXEZZACHSA-N 227.327 1.794 0 50 BDAA Cn1nc(N)cc1NC(=O)OC(C)(C)C 118229843 PNPKXENLDWDLMP-UHFFFAOYSA-N 212.253 1.349 0 50 BDAA CCn1nccc1/C=C/C(=O)NCC(=O)C(C)C 135144849 QTGLPTKGMJHQEG-AATRIKPKSA-N 249.314 1.258 0 50 BDAA CC[C@@H](C)NS(=O)(=O)c1ccccc1 1016953 OTERCKKGWQONJU-SECBINFHSA-N 213.302 1.763 0 50 BDAA COc1cc2c(cc1-c1cc[nH]c(=N)n1)OCO2 2356152292 XSACRTYBRPQLJO-UHFFFAOYSA-N 245.238 1.293 0 50 BDAA O=C(Nc1ccccc1)N[C@@H]1CCNC1 3622349 GWEMXUIOODAQAE-SNVBAGLBSA-N 205.261 1.170 0 50 BDAA N[C@H](Cc1cc(Cl)ccc1Cl)C(=O)O 3679846 SDKIMTATYJGPBJ-MRVPVSSYSA-N 234.082 1.948 0 50 BDAA COc1ccc(-c2cc(N)n(C)n2)cc1 4384316 OSVZDKNTAGWKQX-UHFFFAOYSA-N 203.245 1.678 0 50 BDAA CCCCNS(=O)(=O)c1cnn(CC)c1C 6731565 KNBFTWQIZPEUDL-UHFFFAOYSA-N 245.348 1.290 0 50 BDAA CNC(=S)NCc1ccc(OC)cc1 8683601 MFIWYGIESBZLCX-UHFFFAOYSA-N 210.302 1.289 0 50 BDAA CC1(C)OC(=O)C(=C2CCCCCN2)C(=O)O1 100021843 IBOQRIWQBFOIGL-UHFFFAOYSA-N 239.271 1.240 0 50 BDAA CC[C@@H](Oc1cccc(C)c1)C(=O)NC 20453771 LMFJZILWUNAVPJ-LLVKDONJSA-N 207.273 1.898 0 50 BDAA N[C@@H](CC(=O)Nc1cccc(C(=O)O)c1)C1CC1 137345345 OWJALGMSMOYCJF-NSHDSACASA-N 248.282 1.451 0 50 BDAA COc1ccc(C(=O)O)c2cccnc12 20247823 NRIMSHDHBOMWDW-UHFFFAOYSA-N 203.197 1.942 0 50 BDAA CC(C)OC(=O)[C@H]1[C@@H](C)C[C@@]2(C)C[C@H]1C(=O)O2 504009969 ATRYNTYJVRXRKI-WJZNIJOASA-N 240.299 1.916 0 50 BDAA biogenic CC(C)(C)OC(=O)NC1(C(=O)O)CCC1 1433306 ROVVUKFHORPDSM-UHFFFAOYSA-N 215.249 1.518 0 50 BDAA biogenic CCn1cc(C(=O)NCc2ccco2)cn1 2764047 DPMNAZOBQIEXQT-UHFFFAOYSA-N 219.244 1.426 0 50 BDAA NC(=O)NC(=O)c1cccc(Br)c1 33755707 UKNKWDNRCNPDFE-UHFFFAOYSA-N 243.060 1.258 0 50 BDAA CC(=O)Nc1sc(C(=O)O)c(C)c1C(=O)O 6825043 HYIKOPKASYDBPK-UHFFFAOYSA-N 243.240 1.411 0 50 BDAA Cc1cc2c3c(c1)c(=O)c(C(=O)O)cn3CCC2 35877081 XNPKFSCSMWRSDJ-UHFFFAOYSA-N 243.262 1.954 0 50 BDAA COc1cccc(C2(C(=O)O)COC2)c1 76641667 LFOPAIWRVXPWHD-UHFFFAOYSA-N 208.213 1.048 0 50 BDAA c1nc(N2CCO[C@@H](C3CC3)C2)c2cc[nH]c2n1 375320155 RBZKYOQYAHFESV-LLVKDONJSA-N 244.298 1.573 0 50 BDAA CC1(O)CN(C(=O)CC2CC(F)(F)C2)C1 334795497 WOHWUITVTKLLMP-UHFFFAOYSA-N 219.231 1.015 0 50 BDAA C[C@@]1(F)CCCN(C[C@@H]2CCOC2)C1 336268730 HTKAGWQFCIBTJY-WDEREUQCSA-N 201.285 1.847 0 50 BDAA CC(C)[C@@H](C(=O)O)C(=O)OC(C)(C)C 221913805 YNQHPYUDDWZEHS-ZETCQYMHSA-N 202.250 1.685 0 50 BDAA COCC(=O)Nc1ccc(F)c(F)c1 48089564 XASDNQPDOMTGNB-UHFFFAOYSA-N 201.172 1.550 0 50 BDAA COC(=O)Cc1ccc2c(c1)CCCN2 147404283 UYFORMVZTGTRMA-UHFFFAOYSA-N 205.257 1.760 0 50 BDAA CN(C)C[C@@H]1C(=O)[C@H]2C[C@H]1[C@H]1CCC[C@@H]21 230074118 NGVULNLBXHSZGF-OSUNSFLBSA-N 207.317 1.799 0 50 BDAA CCOC(=O)[C@H]1CCN1C(=O)OC(C)(C)C 95093288 IKEVFCBVUFBCBE-MRVPVSSYSA-N 229.276 1.559 0 50 BDAA C[C@H]1C[C@H](c2cc[n+]([O-])cc2)C[C@@H](C)O1 247877351 POEIANNQTQKHAA-PEGIJTEDSA-N 207.273 1.991 0 50 BDAA O=Cc1cccc(S(=O)(=O)C(F)F)c1 950757498 KZQKUIGANRSBSX-UHFFFAOYSA-N 220.196 1.495 0 50 BDAA CCOC(=O)c1noc2c1C(=O)CCC2 259794521 IZWRIOKVHKYKNP-UHFFFAOYSA-N 209.201 1.370 0 50 BDAA CC(=O)NC(C)(C)C[C@@H](C)NCc1cc[nH]n1 534588311 HFJJAAICHXHCOW-SECBINFHSA-N 238.335 1.193 0 50 BDAA COc1cc(N(C)C)c(OC)cc1C=O 1583076 AOVGDTNZLIVEDJ-UHFFFAOYSA-N 209.245 1.582 0 50 BDAA Cc1nnc2n1-c1ccccc1C(=O)CC2 575626210 XOTGWSNIKCSYOR-UHFFFAOYSA-N 213.240 1.705 0 50 BDAA C[C@H]1CN(CN2C[C@@H](C)OC[C@H]2C)[C@H](C)CO1 725378001 MSAGREGWQXZZPG-LPWJVIDDSA-N 242.363 1.162 0 50 BDAA CCc1nc(CNC(=O)c2cc[nH]c2C)co1 1358288008 QVVFZCXVACQHRI-UHFFFAOYSA-N 233.271 1.804 0 50 BDAA O=C1Cc2ccc(Br)cc2CN1 63772305 MQUGBXADZXVVJM-UHFFFAOYSA-N 226.073 1.621 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CCn2cncc2C1 71864482 SXNFMTYTTHEPLJ-UHFFFAOYSA-N 223.276 1.634 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CC(=O)CC[C@H]1C(=O)O 95627092 NYIZAJLUNOQXFW-QMMMGPOBSA-N 243.259 1.040 0 50 BDAA in-vitro CCn1cc(OCc2ccccn2)cn1 170598615 WCVYQOBCVTVMPU-UHFFFAOYSA-N 203.245 1.877 0 50 BDAA Cc1nnc(C(=O)N(C)[C@H](C)C(C)C)s1 680496599 KTGUDCJSOCJILJ-SSDOTTSWSA-N 227.333 1.963 0 50 BDAA CS[C@H](C)CC(=O)N[C@@H]1CCNC1(C)C 563206416 FTYYAHGRDPNNAB-RKDXNWHRSA-N 230.377 1.385 0 50 BDAA O=C(N[C@H]1C=CCCC1)c1cc2ncccn2n1 1326650934 XTZIEWWBICLCIE-JTQLQIEISA-N 242.282 1.568 0 50 BDAA Cc1cc(C(=O)N2C[C@H](O)[C@@H](F)C2)ccc1F 1616098272 ARIZZABAYHBMQT-QWRGUYRKSA-N 241.237 1.289 0 50 BDAA C[C@@H](C[C@H](O)c1ccco1)Nc1cc(N)ncn1 1339610620 SKFCSHMELKDWPZ-IUCAKERBSA-N 248.286 1.576 0 50 BDAA COc1cccc(C(=O)Nc2nccn2C)c1C 1529091582 OJIKIDGFIKZIFW-UHFFFAOYSA-N 245.282 1.989 0 50 BDAA Cc1cc(CN2C[C@@H](C)OC[C@H]2C)no1 225219985 BIFRKQHWJQKJLO-PSASIEDQSA-N 210.277 1.592 0 50 BDAA CNC(=O)CSCCCOC(C)C 225642737 JYRUBVZWULLGQA-UHFFFAOYSA-N 205.323 1.281 0 50 BDAA CCOc1ccc(C)cc1[C@@H](N)C(=O)O 4234478 ZSKJUPGBGBZLPK-SNVBAGLBSA-N 209.245 1.478 0 50 BDAA in-vitro O=C(c1ccc(Cl)cc1)N1CCNCC1 5569458 IHSZLKAMJQHQOS-UHFFFAOYSA-N 224.691 1.385 0 50 BDAA in-vitro CC(C)CNC(=O)c1n[nH]c2ccc(O)cc12 1875321927 BAKYVUSSYLHGEO-UHFFFAOYSA-N 233.271 1.654 0 50 BDAA Cn1cc(-c2n[nH]c(=O)c3ccccc23)cn1 20476945 HVYKRHNPSKRLKI-UHFFFAOYSA-N 226.239 1.324 0 50 BDAA c1nc2n(n1)C[C@@H](N[C@H]1CCC[C@H]3C[C@H]31)CC2 376758875 RVMXZYYYDUIPDQ-YFKTTZPYSA-N 232.331 1.371 0 50 BDAA CCOC(=O)CC(=O)COCc1ccccc1 33966726 DXUTWLTWGKEWJA-UHFFFAOYSA-N 236.267 1.726 0 50 BDAA in-vitro Cc1ccnc(NS(=O)(=O)N2CCCC2)c1 19909049 CENQLIOOBDWFLH-UHFFFAOYSA-N 241.316 1.143 0 50 BDAA C[C@@H](Cc1ccccc1)[n+]1cc(=N)o[nH]1 5735329 IHPFOUMJKIFVEX-VIFPVBQESA-N 204.253 1.178 0 50 BDAA in-vitro O=C1[C@H]2CC=CC[C@H]2C(=O)N1c1ccccn1 15685644 IZIDUIIJKSFQHI-AOOOYVTPSA-N 228.251 1.537 0 50 BDAA CCOC(=O)c1cc2ccccc2n(O)c1=O 16687767 LTTHZZFJIWEDBE-UHFFFAOYSA-N 233.223 1.416 0 50 BDAA C[C@H](CCC(=O)Nc1nccs1)C(=O)O 802044 OONRYWBUICKQEV-ZCFIWIBFSA-N 228.273 1.583 0 50 BDAA in-vitro C[C@H]1C(=O)NC(=O)N1c1ccc(F)cc1 4218998 ROVJZYRAYUJYKN-LURJTMIESA-N 208.192 1.270 0 50 BDAA in-vitro Oc1ccc(-c2nc(CC3CCCC3)no2)nn1 1875307185 WPEWFUHICFDDFC-UHFFFAOYSA-N 246.270 1.965 0 50 BDAA C=CC(=O)NC1CCN(c2ccncc2)CC1 1775998534 FSQGRRGIYOODEN-UHFFFAOYSA-N 231.299 1.353 0 50 BDAA C[C@H]1CN(C(=O)[C@H]2COCCN2)c2ccccc21 237631439 OVSYXVYSIMMXNF-CMPLNLGQSA-N 246.310 1.125 0 50 BDAA C[C@@H]1CCN(C(=O)C2CC(F)(F)C2)[C@H]1CO 336171015 VTTCKIPBWRCNNL-APPZFPTMSA-N 233.258 1.261 0 50 BDAA CCC(CC)NC(=O)c1ccnc2[nH]c(O)nc12 899930824 YCKAXCQPMUENML-UHFFFAOYSA-N 248.286 1.582 0 50 BDAA C[C@H](CCN1CCN(C=O)CC1)c1ccccc1 214586 ZBYBXGSMTGUTOA-CQSZACIVSA-N 246.354 1.954 0 50 BDAA COC(=O)[C@@H]1CCN(Cc2ccccc2)CC1=O 1680221 ZBQNYNWPYXTUTB-GFCCVEGCSA-N 247.294 1.251 0 50 BDAA NCc1nnc2n1CC[C@@H](c1ccccc1)CC2 2356167477 PZBZWGRONMZBJB-LBPRGKRZSA-N 242.326 1.857 0 50 BDAA Nc1ccc(F)cc1C(=O)N1CCCC1 36882790 DPZSRIWDKCCSLX-UHFFFAOYSA-N 208.236 1.644 0 50 BDAA COC(=O)Cn1cc(C=O)c(-c2ccccc2)n1 8782358 SVSJJINTMZUPSR-UHFFFAOYSA-N 244.250 1.536 0 50 BDAA CC(C)(C)OC(=O)N[C@H]1C[C@@H](CO)C1 100005377 PCPNTJQMXAHNOA-ZKCHVHJHSA-N 201.266 1.282 0 50 BDAA O=C1C=CC(=O)N1c1ccccc1Cl 96687 KPQOXMCRYWDRSB-UHFFFAOYSA-N 207.616 1.769 0 50 BDAA biogenic,in-vitro CN(Cc1ccccc1)C(=O)[C@H]1CCCO1 617016 AJQOHMKOYHIBCK-GFCCVEGCSA-N 219.284 1.824 0 50 BDAA CCCCC[C@H](NCCC)[C@@H](O)CO 2023254 SBFBOWJLXWGTNQ-QWRGUYRKSA-N 203.326 1.288 0 50 BDAA O=C(O)c1ccn(COc2ccc(F)cc2)n1 2535567 BFCURUQFSQIRID-UHFFFAOYSA-N 236.202 1.757 0 50 BDAA in-vitro CC(=O)Oc1cc(Cl)ccc1C(=O)O 34515547 ZJIZUFMFTHQLAZ-UHFFFAOYSA-N 214.604 1.964 0 50 BDAA CCc1c[nH]ccc1=NC(=O)[C@H](OC)C(C)C 330962348 GGWPNAKFTAAUFR-GFCCVEGCSA-N 236.315 1.675 0 50 BDAA CC(F)(F)CC(=O)N[C@@H]1COCC1(C)C 334741497 LTYGAKNKTHSDDY-SSDOTTSWSA-N 221.247 1.573 0 50 BDAA C[C@H]1[C@H](C(=O)Nc2nccn2C)C1(F)F 335216517 BBKTVNIXHYAWCN-NTSWFWBYSA-N 215.203 1.260 0 50 BDAA CC[C@H]1CN(C(C)=O)[C@H](CC)CN1C(C)=O 336325372 MIECYCFDLDTYGT-TXEJJXNPSA-N 226.320 1.254 0 50 BDAA Cc1nc(C(=O)NCC2(C)COC2)cs1 83521656 VARKYYPRYHHLDC-UHFFFAOYSA-N 226.301 1.218 0 50 BDAA Cc1n[nH]c(C)c1CN1[C@H]2CC[C@@H]1[C@@H]1CNC[C@@H]12 426472739 LXNXACJPSNOZDE-WVKUQDAKSA-N 246.358 1.209 0 50 BDAA COCCC[C@]1(CO)CCCN(CCOC)C1 91493672 MQSKXBGEWZUCRQ-CYBMUJFWSA-N 245.363 1.134 0 50 BDAA C[C@@H]1CN([C@H](C)c2ccccc2)C[C@H](C(N)=O)O1 246352560 FRYGAYBIZYRVJX-NQBHXWOUSA-N 248.326 1.322 0 50 BDAA CCOC(=O)Cc1cc(OC)c(O)c(OC)c1 263623829 LBXWJPHXQFULAM-UHFFFAOYSA-N 240.255 1.515 0 50 BDAA O=C(C[C@@H]1CC1(F)F)NCC1CCNCC1 534675626 ZSTQVCBQQGSWFS-SECBINFHSA-N 232.274 1.148 0 50 BDAA C[C@@H]1CCC(=O)C[C@@H]1n1ccccc1=O 725359921 HNSFQEBGDOBWLG-KOLCDFICSA-N 205.257 1.779 0 50 BDAA C[C@@H]1NCCC12CN(C(=O)OC(C)(C)C)C2 958696483 PROPVIXTACNHDU-VIFPVBQESA-N 226.320 1.605 0 50 BDAA c1ccc(-n2ccnc2)c(OC[C@H]2CO2)c1 218259552 AXQCUWWYKAGEFH-SNVBAGLBSA-N 216.240 1.650 0 50 BDAA C[C@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1N 84237577 OWWPBKGSGNQMPL-DTWKUNHWSA-N 214.309 1.591 0 50 BDAA in-vitro CCOCC[S@@](=O)c1ccoc1C 189636104 ANPZQHJLSVFZSY-CYBMUJFWSA-N 202.275 1.732 0 50 BDAA c1cnn(CCn2cc(C3CC3)nn2)c1 656449616 DNFHKKJWPVAPBH-UHFFFAOYSA-N 203.249 1.052 0 50 BDAA CN(CCN1C[C@@H]2CC[C@H]1C2)Cc1ncc[nH]1 1076038535 SQEKKEIGCAGPFK-NEPJUHHUSA-N 234.347 1.326 0 50 BDAA Cc1cccc(CN[C@H]2CCC[C@@H](O)C2)n1 1857720062 CIPTYZNOKJQPHR-WCQYABFASA-N 220.316 1.783 0 50 BDAA C[C@H](c1ccncn1)N(C)C(=O)C1(C)COC1 1857686125 JDTNWBLVKNQDLP-SECBINFHSA-N 235.287 1.033 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2CC[C@H]1C2=O 100194373 CGBZZSVXPMUYMV-SFYZADRCSA-N 211.261 1.585 0 50 BDAA in-vitro CNc1nnc(Cc2csc(N)n2)s1 1237965 CBUXSKTVGZWMCK-UHFFFAOYSA-N 227.318 1.209 0 50 BDAA in-vitro NC(=O)N1CC=C(c2ccc(O)cc2)CC1 9579620 OZNIYJNXZKXAAW-UHFFFAOYSA-N 218.256 1.560 0 50 BDAA in-vitro C[C@@H]1[C@H](CC(=O)O)CN1C(=O)OC(C)(C)C 575447650 CTVQRDMZEJXDTO-HTQZYQBOSA-N 229.276 1.717 0 50 BDAA Brc1cccc2c1CNCCO2 156747428 IHHFETLPHHHYGQ-UHFFFAOYSA-N 228.089 1.931 0 50 BDAA COC[C@H](C)NC(=O)c1ccccc1F 31007 KRJBIAJGIQFPHS-QMMMGPOBSA-N 211.236 1.590 0 50 BDAA CCOC(=O)[C@H]1CCCC[C@H]1C(=O)OCC 17162277 ZTUZDYWYNQDJKR-AOOOYVTPSA-N 228.288 1.919 0 50 BDAA in-vitro O=C(O)[C@H]1CN(C(=O)c2ccoc2)C[C@@H]1C1CC1 262233710 VQAZLBYQJADBEW-MNOVXSKESA-N 249.266 1.462 0 50 BDAA C=CC(=O)NC[C@@H]1c2ccccc2C(=O)N1C 863971199 IRIJSJYDBRQGMQ-LLVKDONJSA-N 230.267 1.116 0 50 BDAA CNC(=O)[C@@H]1[C@H]2CC[C@@]1(c1cncs1)C2 1875288951 MZRNRESXCVIBBP-ARENWVFISA-N 222.313 1.557 0 50 BDAA CCc1cc(C(=O)NN2CCCCC2)on1 1875293229 HOCHMSGXDQALPD-UHFFFAOYSA-N 223.276 1.368 0 50 BDAA C=CC(=O)N[C@H](C)[C@@](C)(O)c1ccccc1 1776004338 JMRCGROEKREGAQ-ZWNOBZJWSA-N 219.284 1.585 0 50 BDAA C[C@H](NC(=O)NC[C@H]1CCO[C@H](C)C1)C1CC1 408083683 KODLPRUJGDCYGQ-VWYCJHECSA-N 240.347 1.899 0 50 BDAA C[C@@H]1CN(C(=O)[C@H](C)C2CC2)C[C@@]1(C)C(=O)O 630306247 XGKGKGICRYMVIL-JRKPZEMJSA-N 239.315 1.602 0 50 BDAA Cc1occc1C(=O)N[C@@H](C)[C@@H]1CCCO1 1055651 OWTIFGURJYNEKS-KWQFWETISA-N 223.272 1.885 0 50 BDAA N[C@@H](Cc1c[nH]c2cc(Cl)ccc12)C(=O)O 2020167 FICLVQOYKYBXFN-VIFPVBQESA-N 238.674 1.776 0 50 BDAA endogenous,in-man OCCNCCCCCOc1ccc(F)cc1 2380016 QMGFEBXSDODHNF-UHFFFAOYSA-N 241.306 1.957 0 50 BDAA CCCC[C@H](CC)CNS(C)(=O)=O 2794985 PECAPRBEUJVXIR-VIFPVBQESA-N 207.339 1.752 0 50 BDAA CCN(CC)C[C@@H](O)COc1ccccc1 4952190 LEHOQQJTXORYMY-GFCCVEGCSA-N 223.316 1.768 0 50 BDAA O=C1CS[C@@H]2N1CCNC21CCCCC1 55152985 NALQPRYAZGDJGT-JTQLQIEISA-N 226.345 1.194 0 50 BDAA CCCNC(=O)CCc1ccc2c(c1)OCO2 53663680 DZZRJFISGWHIPV-UHFFFAOYSA-N 235.283 1.874 0 50 BDAA CN1CCN(C(=O)/C=C/c2ccc(F)cc2)CC1 55072018 CAYMRZWPFXBZEG-QPJJXVBHSA-N 248.301 1.613 0 50 BDAA O=C(NCCCn1ccnc1)c1ccncc1 2398309 VQKYDFJMHSHZLW-UHFFFAOYSA-N 230.271 1.098 0 50 BDAA CC(=O)Nc1cc(C(N)=O)ccc1Cl 65364696 YYGCWQMUPOCWIN-UHFFFAOYSA-N 212.636 1.397 0 50 BDAA CN[C@H](C(=O)OCc1ccccc1)C(C)C 65731359 GNXSEJASXOKTCC-LBPRGKRZSA-N 221.300 1.974 0 50 BDAA Cc1cccc2c1CCN2C(=O)C1(C(=O)O)CC1 118994015 LWVOXQVXRMAPIT-UHFFFAOYSA-N 245.278 1.749 0 50 BDAA CCOC(=O)Oc1ccc(C(=O)O)cc1 2527903 UXVMHSYMNTYLPO-UHFFFAOYSA-N 210.185 1.920 0 50 BDAA in-vitro Nc1ccc2[nH]c(CCCC(=O)O)nc2c1 5448563 IULRYUWYLNEPQD-UHFFFAOYSA-N 219.244 1.552 0 50 BDAA COC(=O)c1ncccc1C(OC)OC 34535247 WTZAWAZZDYZFED-UHFFFAOYSA-N 211.217 1.160 0 50 BDAA Cc1ccc(C(=O)N(C)[C@@H](C)CN)cc1C 158429969 MOHILYANBJXRRZ-NSHDSACASA-N 220.316 1.723 0 50 BDAA C[C@@H](C[C@H]1CCCO1)NC(=O)c1cccnc1 333975411 BNXRDXZYWSLCSY-CMPLNLGQSA-N 234.299 1.769 0 50 BDAA C[C@@H]1CC[C@]2(CCN(Cc3cnnn3C)C2)C1 336560550 KIMFFOOIDYPXEV-YPMHNXCESA-N 234.347 1.827 0 50 BDAA Cc1ccc(CN2CC[C@H](N)C2=O)cc1F 199704141 AVLJPUXPJYTVTD-NSHDSACASA-N 222.263 1.194 0 50 BDAA COc1nc(C(F)(F)F)ccc1CC(=O)O 143829705 RCFQLXRYCHLOIH-UHFFFAOYSA-N 235.161 1.736 0 50 BDAA COC(=O)c1c(F)ccc2nc(N)oc12 97757440 LUBOBAFKJFBAJG-UHFFFAOYSA-N 210.164 1.336 0 50 BDAA Cc1c(C(=O)N2C[C@H](C3CC3)[C@@H](N)C2)ccn1C 91382272 ZBDNDQWGWIUVJU-OLZOCXBDSA-N 247.342 1.143 0 50 BDAA Cn1nccc1CN1CCCC[C@@H]1c1nc[nH]n1 182749942 GYWRSVXUTYTIFD-LLVKDONJSA-N 246.318 1.265 0 50 BDAA CCNC(=O)NCC1(N)CCC(C)(C)CC1 725255120 STHDFNCXLCQAAJ-UHFFFAOYSA-N 227.352 1.603 0 50 BDAA C[C@H]1CN(CN2C[C@@H](C)OC[C@H]2C)[C@@H](C)CO1 725378002 MSAGREGWQXZZPG-MPZDIEGVSA-N 242.363 1.162 0 50 BDAA COC(=O)[C@@H]1C[C@@H]2COC[C@H](C1)[C@@H]2NC(C)C 665887176 ZKWABXYWORROQS-NEBACSHRSA-N 241.331 1.199 0 50 BDAA Cc1cc(O)nc(CCNC(=O)C2CC=CC2)n1 584890014 QHITUBJNJJYLRO-UHFFFAOYSA-N 247.298 1.116 0 50 BDAA Cc1cc2c[nH]nc2cc1[C@H]1CNC[C@@H](CN)C1 757207446 BFHFLCYJVCBITP-GHMZBOCLSA-N 244.342 1.523 0 50 BDAA CC(=O)[C@]12C[C@@H]1CN(C(=O)OC(C)(C)C)C2 693187798 SKLTXEFXYVWWTA-BXKDBHETSA-N 225.288 1.832 0 50 BDAA C=CC(=O)N1CCC(OC(C)(C)C)CC1 1335860055 HOMULILJIRAWNA-UHFFFAOYSA-N 211.305 1.979 0 50 BDAA C[C@H]1C[C@@H](NC(=O)OC(C)(C)C)CCN1 73657440 NURXHODEVCLVNT-IUCAKERBSA-N 214.309 1.652 0 50 BDAA in-vitro C[C@@H]1Cc2ccccc2N1C(=O)[C@@]1(F)CCNC1 163341896 GCMMLDGCOHMHIJ-QMTHXVAHSA-N 248.301 1.666 0 50 BDAA C[C@@H]1CCc2[nH]nc(C(=O)N(C)C)c2C1 895508321 RNTKSYSKNZMVSJ-SSDOTTSWSA-N 207.277 1.236 0 50 BDAA COC(=O)[C@@]1(N)CC[C@@H](C)c2ccccc21 167452004 VWKSSWWGPAQPQB-NOZJJQNGSA-N 219.284 1.911 0 50 BDAA C[C@@H](CSC(C)(C)C)NCC[S@@](C)=O 167813700 XATDPMOSFHNKPS-XPTSAGLGSA-N 237.434 1.875 0 50 BDAA C=CC(=O)N1CCS[C@@H](C(F)(F)F)C1 721426776 KQVWCORDSXBJAR-ZCFIWIBFSA-N 225.235 1.679 0 50 BDAA c1cc(Cc2nnc3n2CCOC3)cs1 579252793 DPKMOSQCKAPJCB-UHFFFAOYSA-N 221.285 1.461 0 50 BDAA Cn1cc(NCc2cn(C)nc2C(C)(C)C)nn1 571610193 YOJSEYNMXKZXSC-UHFFFAOYSA-N 248.334 1.458 0 50 BDAA COCn1nc(C(=O)OC)c2cccc(N)c21 1875304769 UUALDFNZEROKQY-UHFFFAOYSA-N 235.243 1.009 0 50 BDAA C[C@H]1CC(C)(C)CC[C@@H]1NC(=O)CCN 225465636 UFBQJLDWTLCMCT-UWVGGRQHSA-N 212.337 1.666 0 50 BDAA Cc1oc(CN2CCOCC2)cc1C(=O)O 302560 PKBZNPNFTAYUHE-UHFFFAOYSA-N 225.244 1.118 0 50 BDAA in-vitro CC[C@@]1(C)COCCN1C(=O)c1ccnnc1 408090121 UQGPVCVNXSDBTH-LBPRGKRZSA-N 235.287 1.118 0 50 BDAA CC[C@@]12C[C@@H]1CN(C(=O)c1cnc(C)nc1O)C2 1800409398 FXCXLKMXKAAAMC-RNCFNFMXSA-N 247.298 1.363 0 50 BDAA N=C(O)c1csc(N2CCC[C@@H](F)C2)n1 334606888 WVVNTRKBHDNPPO-ZCFIWIBFSA-N 229.280 1.965 0 50 BDAA CC(=O)c1ccc2c(c1)NC(=O)[C@H](C)O2 15442690 PSYAJNGSTXIZIY-ZETCQYMHSA-N 205.213 1.609 0 50 BDAA in-vitro COCCn1cnc2ccsc2c1=O 32537179 QPZYIDMOYKPSAL-UHFFFAOYSA-N 210.258 1.104 0 50 BDAA O=C1N[C@H](Cc2ccccc2)C(=O)N1CC1CC1 123669978 HGXSSKPEAHCYTG-GFCCVEGCSA-N 244.294 1.560 0 50 BDAA c1csc(CNCCN2CCOCC2)c1 19370642 VHROIJPHMUHZIT-UHFFFAOYSA-N 226.345 1.170 0 50 BDAA CC(=O)c1ccc(NC(=O)/C=C\C(=O)O)cc1 4579284 CWSPWHGWDJSNIB-SREVYHEPSA-N 233.223 1.469 0 50 BDAA CCc1cnc(CN(C)[C@H](C)C(=O)O)s1 237044000 KJRSOBNTRKAWIM-SSDOTTSWSA-N 228.317 1.610 0 50 BDAA NC(=O)c1ccc(NCC[C@H]2CCCCN2)nc1 534673694 RQAQLNBUSYFEHR-LLVKDONJSA-N 248.330 1.125 0 50 BDAA Cc1cnc(CN2CC[C@H](O)CC(C)(C)C2)cn1 448552972 MNRQWWXVIVIIPB-ZDUSSCGKSA-N 249.358 1.768 0 50 BDAA CCn1ccnc1CNC(=O)NCCSC 595648063 UJBNYKMNZPUAIL-UHFFFAOYSA-N 242.348 1.065 0 50 BDAA Cc1cn(C)nc1CN1C[C@@H]2CCC[C@]2(N)C1 903769908 RINHRTOEOAOHHQ-AAEUAGOBSA-N 234.347 1.042 0 50 BDAA CCNC(=O)c1c[nH]c2ccccc2c1=N 2325816062 XSKGDRPAHXMXGO-UHFFFAOYSA-N 215.256 1.397 0 50 BDAA CC(C)[C@@H](C(=O)O)N1C(=O)c2ccccc2C1=O 40938 UUIPGCXIZVZSEC-JTQLQIEISA-N 247.250 1.392 0 50 BDAA in-vitro COc1cccc(NC(=O)c2cc[n+]([O-])cc2)c1 283893 WDWXIDUQFUNTSQ-UHFFFAOYSA-N 244.250 1.581 0 50 BDAA CCOC(=O)CNC(=O)c1ccc(Cl)cc1 2025898 XYVZUPHHGNHQHN-UHFFFAOYSA-N 241.674 1.633 0 50 BDAA CCOC(=O)C1CCN(c2ccncc2)CC1 2527215 GXLGGUQVDXBVGX-UHFFFAOYSA-N 234.299 1.861 0 50 BDAA Cc1ccc(CNC(=O)CCCC(=O)O)cc1 2774149 GHUPXWWKJXJMMF-UHFFFAOYSA-N 235.283 1.866 0 50 BDAA CN(C)CCCNCCOc1ccccc1 2822321 ICYRHIUXZZPXCL-UHFFFAOYSA-N 222.332 1.607 0 50 BDAA OC[C@@H]1O[C@@H](Nc2ccc(Cl)cc2)C[C@H]1O 3160879 NOWPQOSODBBZNW-OUAUKWLOSA-N 243.690 1.220 0 50 BDAA C[C@@H]1CN(C)CC[C@]1(O)c1ccccc1 3996225 YRQCJPVAIPXQDQ-DGCLKSJQSA-N 205.301 1.846 0 50 BDAA CC(C)Oc1cccc(C(=O)n2cnnc2N)c1 4734882 DKAPITUYMPSEJT-UHFFFAOYSA-N 246.270 1.336 0 50 BDAA O=C(O)CNc1cccc(C(=O)N2CC=CC2)c1 55575722 XGVWOSLCOVMUNC-UHFFFAOYSA-N 246.266 1.195 0 50 BDAA Cc1ccnc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c1 109656340 BLZYKTGYNFAZQH-QWRGUYRKSA-N 242.278 1.846 0 50 BDAA CCOC(=O)C(=O)CC(=O)c1ccccc1 100021220 UVJQQYMWMAISMQ-UHFFFAOYSA-N 220.224 1.392 0 50 BDAA in-vitro Cc1cc(=O)oc2cc3c(cc12)OCCN3 286910 PLHFTXHOILCZKR-UHFFFAOYSA-N 217.224 1.906 0 50 BDAA COC(=O)c1ccc(N2CCOCC2)cc1O 33975825 ZPSWZRTXKPKVAF-UHFFFAOYSA-N 237.255 1.015 0 50 BDAA CCOC(=O)c1ccc(Cn2nnnc2C)cc1 216624919 UWFKUWVZKDPIEC-UHFFFAOYSA-N 246.270 1.207 0 50 BDAA CC(C)(C)OC(=O)N[C@H]1CNCC12CC2 34217243 CGEBPOMWRHSMLI-QMMMGPOBSA-N 212.293 1.263 0 50 BDAA Cc1cccc(NC(=O)NC[C@@H]2CCNC2)c1 133703979 AGPZAASKSFRPPC-LLVKDONJSA-N 233.315 1.726 0 50 BDAA CC1(C)CO[C@H](c2ccccc2)CN1C(=O)CN 157885988 YYVFLRPWOUTNFZ-LBPRGKRZSA-N 248.326 1.324 0 50 BDAA C[C@@H](CNC(=O)C1C(C)(C)C1(C)C)CC(=O)O 158523014 INIBXIZHVLVZIU-MRVPVSSYSA-N 241.331 1.896 0 50 BDAA O=C(Cc1ccc(F)cc1)N[C@@H]1C[C@@H]2OCC[C@@H]21 218978549 WUJPXFKITMEBIJ-UPJWGTAASA-N 249.285 1.662 0 50 BDAA CCCCCOC(=O)N1CCNCC1 44122798 BVLHNYHIALZNRG-UHFFFAOYSA-N 200.282 1.218 0 50 BDAA O=C(CSC(F)(F)F)N1CCCNCC1 253393539 GJQUZBFHELOYPA-UHFFFAOYSA-N 242.266 1.061 0 50 BDAA CCN(CC)c1cc(-c2ccnn2C)nc(N)n1 426436823 YBAPVBCYYVKPAK-UHFFFAOYSA-N 246.318 1.306 0 50 BDAA C[C@@H](Oc1ccnc(N)c1)C(F)(F)F 227672215 ADOXWNWNWJTEFW-RXMQYKEDSA-N 206.167 1.993 0 50 BDAA Cc1ccc(-c2nc(C(=O)N(C)C)n[nH]2)c(F)c1 426465484 QIFUTPYORKHEAB-UHFFFAOYSA-N 248.261 1.621 0 50 BDAA Cc1cccc2ncn([C@@H]3CCCNC3)c(=O)c12 258018747 BMXOTYFOIHDVTC-LLVKDONJSA-N 243.310 1.629 0 50 BDAA COC(=O)c1ccc2c(c1O)C[C@H](C)O2 261507823 MOQWLOVHQZIAPD-LURJTMIESA-N 208.213 1.502 0 50 BDAA CC1(CC(=O)N2CCc3nc[nH]c3C2)CC1 627370458 ABKPTWCBYPBMCR-UHFFFAOYSA-N 219.288 1.485 0 50 BDAA N=C(NC(=O)CC1CC1)NC(=O)c1ccccc1 675072390 FEOLCUCZZZRXFS-UHFFFAOYSA-N 245.282 1.267 0 50 BDAA COc1ccnc(Br)c1F 66322925 AAHXVRZINNDWAF-UHFFFAOYSA-N 206.014 1.992 0 50 BDAA in-vitro C=CC(=O)Nc1ccc2c(c1)CS(=O)(=O)C2 888098879 VTUQNRLPMILVKK-UHFFFAOYSA-N 237.280 1.240 0 50 BDAA Cc1cn(C)nc1CN[C@]12CCC[C@@H]1NCC2 1775962445 LASVSDKYLCOZCZ-STQMWFEESA-N 234.347 1.103 0 50 BDAA Cc1cc(C)cc(CCN2C(=O)N[C@@H](C)C2=O)c1 170068383 XINKJACOFMLUTQ-NSHDSACASA-N 246.310 1.786 0 50 BDAA C[C@H]1C[C@H](CNC(=O)c2cncnc2)C[C@@H](C)O1 281310600 PJPSPXLYNBKWPV-JGPRNRPPSA-N 249.314 1.410 0 50 BDAA CCn1cc(C(=O)O[C@H](C)c2cnccn2)cn1 751159792 UQJIZIWSPLUHCQ-SECBINFHSA-N 246.270 1.611 0 50 BDAA CC(C)N(CCO)C(=O)Nc1nccs1 194267599 OLSQHKRJQXZTRW-UHFFFAOYSA-N 229.305 1.378 0 50 BDAA CCC/C=C/[C@H](O)C(=O)N[C@@H](CCO)C(C)C 585129707 SEUBXTSGYONOHD-KZQRZKTQSA-N 243.347 1.227 0 50 BDAA Cc1cc(O)cc(C)c1-c1nccn1CCO 1875248060 XVRDCPHXTWSMTB-UHFFFAOYSA-N 232.283 1.865 0 50 BDAA CN1CC[C@@H](N(C)Cc2cccc(C(=O)O)c2)C1 220537889 PCJQAPGYOORZIV-CYBMUJFWSA-N 248.326 1.521 0 50 BDAA CC(C)(C)OC(=O)N1[C@H]2CC[C@@H](N)[C@H]1CC2 242548414 LJSMXQVRQBFKNF-IVZWLZJFSA-N 226.320 1.876 0 50 BDAA in-vitro OC[C@H](O)CSC1=Nc2ccccc2C1 253393459 SAWYVRRBXBJNCK-VIFPVBQESA-N 223.297 1.359 0 50 BDAA COc1ccc(C(OC)OC)nc1OC 35270413 AJJXKTWRPZBQJP-UHFFFAOYSA-N 213.233 1.390 0 50 BDAA in-vitro Cc1ccc(C(=O)OC[C@H]2OCC[C@H]2O)cc1 209513147 FJEYWANPLCAVOX-VXGBXAGGSA-N 236.267 1.302 0 50 BDAA Nc1nnc(CCOc2ccccc2)s1 8728249 YZEIHPOKYUQDBF-UHFFFAOYSA-N 221.285 1.742 0 50 BDAA in-vitro Cc1cccc(CN(C[C@@H](C)O)C[C@@H](C)O)c1 759123 RICIYQLEWHRWOG-CHWSQXEVSA-N 237.343 1.559 0 50 BDAA O[C@@H]1CC[C@@H](CNc2ncc(F)cn2)C1 236537658 VGZJQTXCORGNEK-VXNVDRBHSA-N 211.240 1.189 0 50 BDAA COC[C@@H](C)C(=O)Nc1cccc(C(=O)O)c1 237159683 VXNLYHAKPJUDBG-MRVPVSSYSA-N 237.255 1.606 0 50 BDAA c1ccc2[nH]c(CN3C[C@H]4CCN[C@H]4C3)nc2c1 1565525889 IVOIGBDJAZBIJJ-MFKMUULPSA-N 242.326 1.357 0 50 BDAA O=C(NCC1CCC1)c1ccn2nccc2c1 2325779717 ZLCGVVFMKLGRJX-UHFFFAOYSA-N 229.283 1.864 0 50 BDAA Cc1ccccc1OC[C@H]1CNC(=O)O1 380678 GXGGAMQHXKHZSA-SECBINFHSA-N 207.229 1.482 0 50 BDAA Nc1ccncc1I 1439382 ZGOCEDVVZKFHSY-UHFFFAOYSA-N 220.013 1.268 0 50 BDAA in-vitro COC(=O)[C@@](O)(c1ccccc1)C1CCC1 2039753 YXPHFWYCSAYUAB-CYBMUJFWSA-N 220.268 1.847 0 50 BDAA Oc1cccc(CN2CCC[C@H](O)C2)c1 4990269 MTERIHPLWDHFDY-LBPRGKRZSA-N 207.273 1.349 0 50 BDAA O=C(NCCc1c[nH]cn1)C1CCCCC1 6622442 RNQQROXGZWIRPD-UHFFFAOYSA-N 221.304 1.649 0 50 BDAA Cc1cc([C@H](CCO)C[C@H](C)O)ccn1 8701052 LIFCAEGXHCVVOE-CMPLNLGQSA-N 209.289 1.627 0 50 BDAA CC[C@H](Nc1cccc(OC)c1)C(=O)O 8702738 NSMXPZXYOOPULG-JTQLQIEISA-N 209.245 1.970 0 50 BDAA Cc1ncccc1CSc1nnc(CN)n1C 310255955 GRNNZQKUADZWFJ-UHFFFAOYSA-N 249.343 1.270 0 50 BDAA Cc1ccc(C(=O)N[C@@H]2CCSC2)cn1 20998238 SJUNPWDDFKOUJK-SNVBAGLBSA-N 222.313 1.625 0 50 BDAA CCC[C@H]1CN(CCC(=O)O)C[C@@H]1N(C)C 219564167 HGLJMHWUHFOROF-QWRGUYRKSA-N 228.336 1.123 0 50 BDAA CCOC(=O)c1ccc2c(c1)CC(=O)N2 39390040 PESDNLMIHZQXPD-UHFFFAOYSA-N 205.213 1.358 0 50 BDAA OCC1CCN(c2ccc(Cl)nn2)CC1 36924900 PTLASJDXVKFBFX-UHFFFAOYSA-N 227.695 1.339 0 50 BDAA OC[C@@H]1CCC[C@H]1O[C@H]1CCCCO1 198047465 VGPZOQUMOOQFOH-AXFHLTTASA-N 200.278 1.691 0 50 BDAA Cc1ccoc1CN1CCC[C@@](F)(CO)C1 289866654 RATIJZGNJPXPFD-LBPRGKRZSA-N 227.279 1.884 0 50 BDAA CCC[C@@H]1CN(c2nccc(N)n2)C[C@H]1N(C)C 82097784 ZFSDRDFLTOUQIY-GHMZBOCLSA-N 249.362 1.225 0 50 BDAA CN(C)C1(C(=O)Nc2cc3cc[nH]c3cn2)CC1 616660171 VNKNICHBOCIQQK-UHFFFAOYSA-N 244.298 1.596 0 50 BDAA CCC1(O)CN(C(=O)c2cc(C)cs2)C1 293668169 JZPNHHDDBPYQQX-UHFFFAOYSA-N 225.313 1.653 0 50 BDAA CO[C@H]1CCN(S(=O)(=O)CC2CCCC2)C1 335915992 QUHJOUOGLWNHGX-NSHDSACASA-N 247.360 1.227 0 50 BDAA Cc1nnc(CN(C)C(=O)c2ccn(C)c2C)o1 426666937 DMOBZBJDNAPDLK-UHFFFAOYSA-N 248.286 1.297 0 50 BDAA O=C(O)/C=C/c1cc(C(=O)O)ccc1F 238691300 QKVADZLSLLXTDY-DUXPYHPUSA-N 210.160 1.622 0 50 BDAA CCc1ccccc1OCC(=O)N1CC[C@H](N)C1 237033611 RMOOQNAZSZIMCY-LBPRGKRZSA-N 248.326 1.187 0 50 BDAA CC[C@H]1COCCN1C(=O)[C@@H]1[C@H]2CCC[C@H]21 246444826 LABODVLLALSGPX-NNYUYHANSA-N 223.316 1.670 0 50 BDAA C[C@H]1c2ccccc2O[C@@H]1C(=O)NCCC(=O)O 299753765 ZGOJEALZNGTMEG-UFBFGSQYSA-N 249.266 1.142 0 50 BDAA CN=c1[nH]c(-c2cccc3ccnn23)ncc1F 534636957 MOCXTBOGXUWAFS-UHFFFAOYSA-N 243.245 1.394 0 50 BDAA CC1(C)[C@H]2CN(CCC3OCCO3)C[C@@H]21 185347413 ZLCXKSWNPDAUAT-UWVGGRQHSA-N 211.305 1.337 0 50 BDAA CC[C@@H](NC(=O)CCN(C)C)c1cc(C)ccn1 299780678 KZMMZRRDBIBLNE-GFCCVEGCSA-N 249.358 1.909 0 50 BDAA C[C@H]1CNS(=O)(=O)c2cc(F)ccc2C1 396036541 CETKCHXNDBXUGE-SSDOTTSWSA-N 229.276 1.296 0 50 BDAA CCN1CCC[C@@H](Nc2noc(C3CC3)n2)C1 823109894 UGYNYONAOCKCMG-SNVBAGLBSA-N 236.319 1.843 0 50 BDAA CC(=O)N1CC2(CCOCC2)Oc2ccccc21 1875280243 GXRFYRKRLVUYTI-UHFFFAOYSA-N 247.294 1.981 0 50 BDAA OCc1ccc(CNCc2noc(C3CC3)n2)o1 952975722 GFOIPBZLWJTYGB-UHFFFAOYSA-N 249.270 1.322 0 50 BDAA C=CC(=O)N1CCc2ccc(NC(C)=O)cc2C1 1776007253 GZVLDEBLJBUEOP-UHFFFAOYSA-N 244.294 1.716 0 50 BDAA C=CC(=O)N1CCn2cc(C(F)(F)F)nc2C1 1776006932 ZTNRCTUOBNORNY-UHFFFAOYSA-N 245.204 1.430 0 50 BDAA CN(Cc1ccc(O)cc1)c1cnccn1 170088081 AUHFKIRLKVBFNS-UHFFFAOYSA-N 215.256 1.819 0 50 BDAA Cc1cnccc1CNC(=O)[C@H]1CCCO[C@@H]1C 190553193 VVQXVIOJGAWCTH-YPMHNXCESA-N 248.326 1.821 0 50 BDAA CN(CCCO)CCCN(C)c1ccccc1 574984851 CUIIFWWWOCNLKK-UHFFFAOYSA-N 236.359 1.827 0 50 BDAA C=CC(=O)NC1[C@H]2[C@H]3C[C@@H]4[C@H]2[C@@H]2C[C@H]4[C@@H]3[C@@H]12 585091382 DRVXMZVQUHXVOU-SGOFDMOVSA-N 215.296 1.435 0 50 BDAA Cn1cc(/C=C2/NC(=O)NC2=O)c2ccccc21 318340 AZSFDDLPQZFPGT-UXBLZVDNSA-N 241.250 1.359 0 50 BDAA CC(C)CC[C@H]1NC(=O)[C@H](C)CN(C)C1=O 1857533358 BVXJQWHWKFKWMK-NXEZZACHSA-N 226.320 1.016 0 50 BDAA CC(C)(C)OC(=O)N1CC(OCCF)C1 219538656 KYMMRKNPFDAJJP-UHFFFAOYSA-N 219.256 1.592 0 50 BDAA in-vitro C[C@H](Cc1ccccc1)[n+]1cc(=N)o[nH]1 5751605 IHPFOUMJKIFVEX-SECBINFHSA-N 204.253 1.178 0 50 BDAA in-vitro C[C@@H]1C[C@@H]1C(=O)N[C@H]1CCN2CCCC[C@@H]12 242178846 XBIRKIVJDHTDAJ-RHYQMDGZSA-N 222.332 1.385 0 50 BDAA in-vitro CCOC(=O)c1cc(F)c(F)cc1N 21304777 PAKOYZGJLNRSTJ-UHFFFAOYSA-N 201.172 1.724 0 50 BDAA in-vitro C[C@@H](n1ccnc1-c1cncn1C)C1(O)CC1 1875245383 XPXPMDIGHZCMCF-SECBINFHSA-N 232.287 1.370 0 50 BDAA CC(C)(C)NC(=O)c1ccccc1C(=O)O 143407 XCLHANSFIVZGFC-UHFFFAOYSA-N 221.256 1.913 0 50 BDAA in-vitro CON(C)C(=O)c1n[nH]c2ccccc12 16677998 NRQALXRUZKPBKP-UHFFFAOYSA-N 205.217 1.196 0 50 BDAA in-vitro COc1ccc(CN2CCC(=O)CC2)cc1 19477881 ALUMNZBTDKQKNP-UHFFFAOYSA-N 219.284 1.860 0 50 BDAA in-vitro c1ccc(CN2C[C@H]3CCCN[C@H]3C2)cc1 21982805 AFYZAHZKOFBVLE-KGLIPLIRSA-N 216.328 1.870 0 50 BDAA in-vitro CNc1ccc(NC(=O)[C@@H](C)n2cccn2)cn1 262268557 SEPODVAISKFYRT-SECBINFHSA-N 245.286 1.520 0 50 BDAA Cc1cc(C(=O)N[C@H]2C[C@@H](C(=O)O)C2)co1 263177966 GXFRKVWIKMYRKC-OTSSQURYSA-N 223.228 1.181 0 50 BDAA CSCCN1CCC[C@@H]1c1cnn(C)c1 171504665 KHWVWLKWOJFBIP-LLVKDONJSA-N 225.361 1.920 0 50 BDAA COc1ccc(-c2cccc(CC(=O)O)c2)nn1 1242260660 YNCPSWYDABZBQC-UHFFFAOYSA-N 244.250 1.779 0 50 BDAA COc1ncccc1-c1nccn1[C@H]1CCOC1 2100545604 YNPINQHBAMSNSS-JTQLQIEISA-N 245.282 1.915 0 50 BDAA Cc1n[nH]cc1CNC[C@H]1OCCOC1(C)C 1875319804 SUTGCHNJISVSDR-LLVKDONJSA-N 239.319 1.002 0 50 BDAA CC(C)(C)OC(=O)N[C@@H]1CCC[C@H]1C(=O)O 1081348 BUEPEVBYNBQNED-HTQZYQBOSA-N 229.276 1.764 0 50 BDAA O=C(O)CCCNC(=O)Cc1ccccc1 1580603 NIDZZEUGNIZNMR-UHFFFAOYSA-N 221.256 1.210 0 50 BDAA O=C(O)c1cn(Cc2cccc(Cl)c2)nn1 50213494 CIZGJOYZCPZSQX-UHFFFAOYSA-N 237.646 1.678 0 50 BDAA CN(CCCN)CCCNC(=O)OC(C)(C)C 39365257 FXXUDMOOSAJDHQ-UHFFFAOYSA-N 245.367 1.182 0 50 BDAA Cc1ccc(CN2CCN(C)[C@@H](CCO)C2)o1 20912299 YYMGKCIHRLHNCI-LBPRGKRZSA-N 238.331 1.086 0 50 BDAA c1ccc(-c2cnnc(N[C@@H]3CCOC3)n2)cc1 11878755 RLFJJHWCZWDUJI-LLVKDONJSA-N 242.282 1.739 0 50 BDAA CCOC(=O)[C@@H](C)N1CCCSC1=S 4105213 FRJNQIRGVPTZCR-SSDOTTSWSA-N 233.358 1.662 0 50 BDAA CCCNc1ccc2c(=O)[nH][nH]c(=O)c2c1 32578992 PGQOPOZRKLAWGY-UHFFFAOYSA-N 219.244 1.038 0 50 BDAA O=S(=O)(c1ccoc1)N1CC2(CCCC2)C1 334276793 SDHVUYZLAZDRIX-UHFFFAOYSA-N 241.312 1.844 0 50 BDAA CC[C@@H](C)N1CCC(F)(F)[C@@H](CO)C1 334696054 OYAXZSJBHQQUTB-RKDXNWHRSA-N 207.264 1.734 0 50 BDAA CNC(=O)CN1CCc2ccc(F)c(F)c21 334811094 OCEZQQLESGJOOJ-UHFFFAOYSA-N 226.226 1.073 0 50 BDAA COc1cccc2c1O[C@]1(O)CCN(C)C[C@H]1C2 71773420 ATSWJHVQQMWTTL-BXUZGUMPSA-N 249.310 1.270 0 50 BDAA Cc1cnn(C)c1CN1CCC[C@@H]1C(F)F 334790313 DKZVWNMHUWBLER-SECBINFHSA-N 229.274 1.958 0 50 BDAA CCn1cc(Cn2ncc(C)c2N)cn1 95630510 SPHWQWKZLCFSHW-UHFFFAOYSA-N 205.265 1.038 0 50 BDAA C[C@H]1C[C@H](CO)N(C(=O)OC(C)(C)C)C1 95629910 MTGCHOAIXJTLDT-DTWKUNHWSA-N 215.293 1.624 0 50 BDAA COCc1cc(F)c(C(=O)O)c(F)c1 238323985 LAHAVZHGHGTTEG-UHFFFAOYSA-N 202.156 1.809 0 50 BDAA CCO[C@H](C)n1cnc(Br)n1 96032204 YCCADQVVROTXQL-RXMQYKEDSA-N 220.070 1.596 0 50 BDAA C[C@]12CCN(c3ncccn3)C[C@@H]1C2(F)F 291879136 IVKWTSBJPBGNPP-WPRPVWTQSA-N 225.242 1.958 0 50 BDAA O=C(C[C@@H]1CCCO1)Nc1ccncc1F 179094390 ZTWPHPYXNQUWMY-QMMMGPOBSA-N 224.235 1.728 0 50 BDAA C[C@@H]1CCO[C@@H]1C(=O)Nc1cncc(F)c1 295149563 AUHHYJOOYHOVCI-XCBNKYQSSA-N 224.235 1.584 0 50 BDAA C[C@H]1CNC[C@H]1CNC(=O)OCc1ccccc1 261507821 MOLMLWGKYIEJFM-AAEUAGOBSA-N 248.326 1.768 0 50 BDAA CC(C)(C)C(=O)Nc1ncc(C(=O)O)s1 719945009 DFZPCWNPPWRZGC-UHFFFAOYSA-N 228.273 1.826 0 50 BDAA CC[C@@H](C(=O)NC1(CO)CCCC1)N(C)CC 822551428 NQBHFASEEVYMPT-NSHDSACASA-N 242.363 1.138 0 50 BDAA O=S(=O)(c1cc(F)ccc1F)[C@@H]1CCOC1 585136295 AAAYCLLPVKQNNI-MRVPVSSYSA-N 248.250 1.527 0 50 BDAA COC(=O)N1CCc2c(cnnc2Cl)C1 1772718179 WQASUSQRLVCRMI-UHFFFAOYSA-N 227.651 1.255 0 50 BDAA Cc1nnc2ncc(Br)cn12 82372119 IDUOFFYKXUXWJM-UHFFFAOYSA-N 213.038 1.195 0 50 BDAA in-vitro COC(=O)c1ccc2c(c1)CCN[C@H]2C 167809226 QBBRDNNWBVFOQZ-QMMMGPOBSA-N 205.257 1.680 0 50 BDAA CC1=NO[C@H](CNC(=O)Nc2cccc(C)n2)C1 585141818 YXVGXSZGUHNTJT-JTQLQIEISA-N 248.286 1.676 0 50 BDAA Cc1nccc(N[C@@H]2COC3(CCNCC3)C2)n1 1704308826 LNZXSTFQPVRKHI-NSHDSACASA-N 248.330 1.108 0 50 BDAA COCCCN(C)C(=O)Nc1cnc(C)cn1 1615572513 WNJQSQCTFKKAGU-UHFFFAOYSA-N 238.291 1.285 0 50 BDAA Cc1nc2cc(C(=O)O)ccc2n1CCO 176851 PLZYWTUVQMJZHL-UHFFFAOYSA-N 220.228 1.035 0 50 BDAA in-vitro Cc1n[nH]cc1CN[C@@H]1C[C@H]2CC[C@H]1C2 225237507 MGFNXSYVWHRSQU-JBLDHEPKSA-N 205.305 1.996 0 50 BDAA C=CC(=O)Nc1nc(O)c2ccccc2n1 820437400 AKARXNJKHBBWSZ-UHFFFAOYSA-N 215.212 1.460 0 50 BDAA CN(C[C@H]1CCOC1)C(=O)[C@@H](N)c1ccccc1 225485101 RYWXNYHJXBDBFY-YPMHNXCESA-N 248.326 1.181 0 50 BDAA CO[C@H](C)c1nc(Cn2ccnn2)cs1 128035508 WPDAGWLHHBNFLX-SSDOTTSWSA-N 224.289 1.490 0 50 BDAA CC(C)CNS(=O)(=O)Cc1ccccc1F 12382301 CLUNNVWHRPLORT-UHFFFAOYSA-N 245.319 1.901 0 50 BDAA O=C(O)Cc1ncccc1Br 35569928 IFNBNMHFUSHFME-UHFFFAOYSA-N 216.034 1.471 0 50 BDAA in-vitro C=CC(=O)NC(C)(C)c1ncccc1C 1775998002 YEDWWABCTLENQO-UHFFFAOYSA-N 204.273 1.927 0 50 BDAA Cn1ccc(NS(=O)(=O)c2cccs2)n1 12526379 IBDBRQPIZWRJJD-UHFFFAOYSA-N 243.313 1.282 0 50 BDAA CN(C)C1CCN(c2cnccc2C=O)CC1 169725597 JXVZQWZNYOUYQR-UHFFFAOYSA-N 233.315 1.425 0 50 BDAA CCC(N)(CC)CNC(=O)NC(C)C 168501338 WBQYIJLKSGGTNM-UHFFFAOYSA-N 201.314 1.212 0 50 BDAA CC(C)(C)OC(=O)N1CCC(C(=N)N)CC1 2547900 ZDZXZKQTFNUKKG-UHFFFAOYSA-N 227.308 1.569 0 50 BDAA in-vitro CCOc1nc(NCCC(=O)O)ncc1Cl 864097384 UZQQXRRCWBERSZ-UHFFFAOYSA-N 245.666 1.415 0 50 BDAA NC(=O)c1cccc(NC(=O)c2ccoc2)c1 9497477 HIXTXVYFVWUYFI-UHFFFAOYSA-N 230.223 1.631 0 50 BDAA C[C@@H]1CO[C@@H](C(=O)OCCc2cncs2)C1 885579498 KKAOYVCPFPAXOT-WCBMZHEXSA-N 241.312 1.654 0 50 BDAA C=CC(=O)NCc1noc(C(C)(C)C)n1 1776000256 IJHMNFATUSTEBA-UHFFFAOYSA-N 209.249 1.169 0 50 BDAA CCc1csc(=NCc2cn(CC)nn2)[nH]1 404516206 VWFJLKPRHMPYKG-UHFFFAOYSA-N 237.332 1.351 0 50 BDAA Cc1cc(CN(C)C(=O)CCc2cn[nH]c2)on1 827887401 FSHAVLDWDKKKNM-UHFFFAOYSA-N 248.286 1.297 0 50 BDAA CCOC(=O)c1cnnc(Br)c1 141692289 OHIWJDVULBNGHI-UHFFFAOYSA-N 231.049 1.416 0 50 BDAA CCOC(=O)Cc1c(O)nc2cc(C)nn2c1C 8856031 WTCNEIMVJXNASZ-UHFFFAOYSA-N 249.270 1.157 0 50 BDAA c1ccc(N[C@H]2CCN(c3ncccn3)C2)nc1 2325747848 XUUWXIDHBZSBNR-NSHDSACASA-N 241.298 1.562 0 50 BDAA Cc1[nH]nc2c1CC[C@H](NC(=O)C1CC1)C2 2325790455 MMOZCZFHRYBXLU-VIFPVBQESA-N 219.288 1.102 0 50 BDAA O=C(N1CCOCC1)n1cnc2ccccc21 292505 RAQMMAATLOBOEZ-UHFFFAOYSA-N 231.255 1.337 0 50 BDAA CSc1nc2ccccc2n(C)c1=O 1428930 WKBQKPKIIPHBQM-UHFFFAOYSA-N 206.270 1.655 0 50 BDAA CCCC(=O)N1C(=O)C(=O)c2ccccc21 3160706 LYWOFWNKZLWLPZ-UHFFFAOYSA-N 217.224 1.543 0 50 BDAA in-vivo CCOc1ccc(-n2nnc(C(=O)O)c2C)cc1 4943148 IJBAUJDFTIIBAH-UHFFFAOYSA-N 247.254 1.673 0 50 BDAA COc1cc2c(=O)[nH]ccc2c(OC)c1OC 6621608 DJMXYPOBEYNJDS-UHFFFAOYSA-N 235.239 1.554 0 50 BDAA Cc1[nH]ncc1CN1C(=O)c2ccccc2C1=O 8733372 HDKHFSZTKGBPKW-UHFFFAOYSA-N 241.250 1.514 0 50 BDAA Cc1cc(C(F)F)nn1CC(=O)NC(C)C 356048 BBWOVJVSKFINIT-UHFFFAOYSA-N 231.246 1.654 0 50 BDAA Cc1cccnc1N1C(=O)[C@@H]2CC=CC[C@H]2C1=O 109656349 JPLBPDLPPAMUSG-GHMZBOCLSA-N 242.278 1.846 0 50 BDAA O=C1OCCOc2c1cnc1ccccc21 53994767 QJILCWQODCJYAV-UHFFFAOYSA-N 215.208 1.784 0 50 BDAA CNC(=O)C[C@H](C)N(C)Cc1ccncc1 65425789 PZWHDYIDCRUOLU-JTQLQIEISA-N 221.304 1.038 0 50 BDAA COc1ccc(-n2cnnc2-c2cn[nH]c2)cc1 67821755 XVEGCLIPKIRCJK-UHFFFAOYSA-N 241.254 1.666 0 50 BDAA CC(C)(CO)CNC(=O)OC(C)(C)C 39093219 BHIGZYWRVWZUHG-UHFFFAOYSA-N 203.282 1.530 0 50 BDAA in-vitro CCOCCCNC(=O)c1cccc(F)c1 2805302 LVVYSGWGJRHCFT-UHFFFAOYSA-N 225.263 1.982 0 50 BDAA CS(=O)(=O)c1ccc(-c2cccc(=O)[nH]2)cc1 32540576 GEMVLJSHKQPMHS-UHFFFAOYSA-N 249.291 1.445 0 50 BDAA C[C@@H]1CCC[C@@H](NC(=O)c2nc[nH]n2)[C@@H]1C 4819327 PAIFKWRDWYOKLS-IWSPIJDZSA-N 222.292 1.359 0 50 BDAA CC[C@@H](CO)NCc1c(C)cc(OC)nc1C 331234506 SMELGWSYRWKXEW-NSHDSACASA-N 238.331 1.568 0 50 BDAA O=C(O)c1ccn2cc(Br)nc2c1 211846091 PEZKEUGUWBNUMB-UHFFFAOYSA-N 241.044 1.795 0 50 BDAA CC(C)[C@H](N)CN[C@H]1CCCCC[C@@H]1N 331966787 KYLSMSPCRIIFFL-TUAOUCFPSA-N 213.369 1.219 0 50 BDAA CCOC(=O)CCn1ccnc1-c1[nH]cnc1C 71757146 SHDUXCXWXAATOD-UHFFFAOYSA-N 248.286 1.535 0 50 BDAA O=C(c1ccsn1)N1CCCc2n[nH]cc21 333486957 QFWLXUDGWDNLER-UHFFFAOYSA-N 234.284 1.459 0 50 BDAA O=C(O)Cn1cnc2c(Cl)cccc2c1=O 229005613 DDJCWPUPYBKHKV-UHFFFAOYSA-N 238.630 1.135 0 50 BDAA COc1ccc(-c2nc(N(C)C)n(C)n2)c(C)c1 426387972 QOKNHSCXNFJYCY-UHFFFAOYSA-N 246.314 1.865 0 50 BDAA C[C@@H]1C(=O)CN1C(=O)OCc1ccccc1 220018314 OZHQEYLUECOUMU-SECBINFHSA-N 219.240 1.596 0 50 BDAA Cn1cc(-c2nc(C(F)(F)F)nn2C)cn1 426624786 QMPKIZQYZOVGOA-UHFFFAOYSA-N 231.181 1.234 0 50 BDAA CCO[C@@H](C)C(=O)NCc1cnc2c(c1)CCC2 426419983 CQUNEYOYXPOEGB-JTQLQIEISA-N 248.326 1.612 0 50 BDAA COc1coc(CO[C@@H]2CCCCO2)cc1=O 148710332 BLFBWNPVUNXZRR-GFCCVEGCSA-N 240.255 1.692 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@@H](CN)[C@@H](F)C1 95629884 PWWDRFMQLZQJAY-IUCAKERBSA-N 232.299 1.540 0 50 BDAA Cc1ccc(F)cc1CNC[C@@]1(O)CCOC1 180348596 VBDOMXURFBPMAM-ZDUSSCGKSA-N 239.290 1.375 0 50 BDAA O=c1c(F)cncn1CCC1CCCC1 295702907 FKJVNIXXSZOCJB-UHFFFAOYSA-N 210.252 1.963 0 50 BDAA Cn1nc(S)sc1=NCc1ccccc1 254483050 OEFRFEJBTZCUGH-UHFFFAOYSA-N 237.353 1.871 0 50 BDAA O=C1C[C@@H](Cn2ccnc2-c2ccccc2)CN1 1940198382 LTDTVYPSPMZZGK-LLVKDONJSA-N 241.294 1.686 0 50 BDAA C/C=C(\C)C(=O)N1CC[C@H]2NCCC[C@@H]2C1 299770729 QRSRSRLUPCRWCK-IPANGIIDSA-N 222.332 1.553 0 50 BDAA C=CC(=O)NC[C@@H]1CCCN1CC(F)(F)F 1336706703 ZQJOLLSRLMQLNO-QMMMGPOBSA-N 236.237 1.315 0 50 BDAA O=C(O)[C@H]1COc2cc(Cl)ccc2O1 75624562 MNHNWDHFZWYPIJ-MRVPVSSYSA-N 214.604 1.564 0 50 BDAA in-vitro CC(C)[C@@](C)(NCC[C@@H]1CCCO1)C(N)=O 304548455 JSODGANNALHLEE-CMPLNLGQSA-N 228.336 1.045 0 50 BDAA C[C@H](NC[C@]1(C)CCCS1)c1ncn(C)n1 391950537 SSLYSUPZPNCOQT-ONGXEEELSA-N 240.376 1.751 0 50 BDAA C=CC(=O)N[C@@H]1[C@H]2CCO[C@@H]2C12CCC2 585086937 VLJZADKKFPBXRN-IEBDPFPHSA-N 207.273 1.246 0 50 BDAA CO[C@@H]1CCC[C@H]1NC(=O)Nc1ncco1 170602953 IJSFKZPYNVMFNF-HTQZYQBOSA-N 225.248 1.364 0 50 BDAA Cc1cnc(CN[C@]23CCC[C@@H]2NCC3)nc1 1615056827 AVRZWEXIGIJBMA-AAEUAGOBSA-N 232.331 1.159 0 50 BDAA Cc1cc(C(=O)N2C[C@@H]3C[C@]3(C)C2)cc(O)n1 1772811590 ZYPRLSSPORROQU-GXFFZTMASA-N 232.283 1.578 0 50 BDAA CCN1CCN([C@@H]2CCSC2)CC1 22858747 GWDPZSFXNGXPTP-SNVBAGLBSA-N 200.351 1.129 0 50 BDAA NS(=O)(=O)c1cccc(Br)c1 167212 MUBJNMWVQGHHLG-UHFFFAOYSA-N 236.090 1.097 0 50 BDAA in-vitro C[C@H]1CN(C(=O)OC(C)(C)C)CCC1=O 21298362 VWSBNWIPICCWAM-QMMMGPOBSA-N 213.277 1.832 0 50 BDAA in-vitro CSc1cc(NC(=O)[C@H]2CCCO2)ncn1 585126279 UYZJHAZOUUVYCH-SSDOTTSWSA-N 239.300 1.316 0 50 BDAA COC(=O)c1cc(O)c(Cl)cc1F 203841632 NLLMPNMMMLGFLB-UHFFFAOYSA-N 204.584 1.971 0 50 BDAA Brc1cncc(-n2cncn2)c1 122001062 ZTSLTTRRSSZKTH-UHFFFAOYSA-N 225.049 1.425 0 50 BDAA in-vitro NC(=O)c1nc(CC2(c3ccccc3)CC2)no1 904144521 AHNZCMZDHBPOLE-UHFFFAOYSA-N 243.266 1.443 0 50 BDAA C[C@H](c1cnn(C)c1)c1nc(-c2cc[nH]n2)no1 952993148 NMAFCRBVBDKUPB-SSDOTTSWSA-N 244.258 1.345 0 50 BDAA CNC(=O)c1snnc1-c1ccccc1C 1875321439 ILDIKHBHOLJKIZ-UHFFFAOYSA-N 233.296 1.873 0 50 BDAA C[C@@H]1COC[C@@H]1N[C@H]1c2ccccc2C[C@@H]1O 925248136 QTOBGXCOQGAMAV-HYNSBDGHSA-N 233.311 1.269 0 50 BDAA COC(=O)CCC(=O)N1CCc2ccccc21 27609 AYMVNVWATJUROX-UHFFFAOYSA-N 233.267 1.529 0 50 BDAA CC(C)(C)OC(=O)N1CCCC[C@@H]1C(=O)O 57569 JQAOHGMPAAWWQO-MRVPVSSYSA-N 229.276 1.861 0 50 BDAA in-vitro O=C(O)CCC(=O)Nc1ccccc1C(=O)O 62059 OGPDRYVIHAFSNL-UHFFFAOYSA-N 237.211 1.188 0 50 BDAA biogenic COC(=O)c1ccc(C2OCCCO2)cc1 87194 KMFDOQIVXCQKPY-UHFFFAOYSA-N 222.240 1.909 0 50 BDAA COC(=O)Nc1ncc(CN2CCCC2)s1 116971 YIEZAYOQZAMHQR-UHFFFAOYSA-N 241.316 1.917 0 50 BDAA COc1ccc(NC(=O)CC(C)=O)c(OC)c1 204666 IQWUCASGTZCNKK-UHFFFAOYSA-N 237.255 1.621 0 50 BDAA COc1ccccc1CC(=O)Nc1nncs1 455943 BPEAEIDKXURTDN-UHFFFAOYSA-N 249.295 1.728 0 50 BDAA COC(=O)[C@]1(C)Cc2ccccc2C(=O)O1 489849 WAFWIJMZCNUWSJ-LBPRGKRZSA-N 220.224 1.331 0 50 BDAA biogenic O=C(Nn1cnnc1)c1csc2ccccc12 1054719 YUQZZTXHWAMNSK-UHFFFAOYSA-N 244.279 1.877 0 50 BDAA CCCOC(=O)Nc1ccc(C(N)=O)cc1 1800724 HAJFVFKXGAEAOW-UHFFFAOYSA-N 222.244 1.744 0 50 BDAA COc1ccc2c(c1O[C@H]1CCNC1)CCC2 4393654 QDJAYXYEXHVXJV-NSHDSACASA-N 233.311 1.925 0 50 BDAA in-vitro N[C@@H](Cc1cc(Cl)cc(Cl)c1)C(=O)O 6091327 UAODYKLBUMXKDC-QMMMGPOBSA-N 234.082 1.948 0 50 BDAA in-vitro CCCOC(=O)/C=C\C(=O)OCCC 100135524 DSTWFRCNXMNXTR-WAYWQWQTSA-N 200.234 1.449 0 50 BDAA CC(C)N1C=C(C(=O)O)C(=O)[C@@H]2C=CC=C[C@@H]21 102243201 MLYWEMXZEYVBLB-KOLCDFICSA-N 233.267 1.359 0 50 BDAA COc1sc2c(c(=O)c1N)CCCC2 4727455 DSGMTKHOYZNIQF-UHFFFAOYSA-N 211.286 1.578 0 50 BDAA CCOC(=O)COc1ncn(-c2ccccc2)n1 1400686 WMYNJPNVAKFTFP-UHFFFAOYSA-N 247.254 1.209 0 50 BDAA O=C(N[C@@H]1CCCC[C@H]1F)c1ccon1 335212486 HBINUZYFIMASIK-HTQZYQBOSA-N 212.224 1.685 0 50 BDAA c1ccc([C@H]2C[C@@H]2N2CCc3nn[nH]c3C2)cc1 361391335 OPGDWGMLVWAUPK-RISCZKNCSA-N 240.310 1.719 0 50 BDAA CCN1CN(C(=O)[C@@]2(C)C[C@@H]3C[C@@H]3C2)CC1=O 335942643 ZZXLDUPMVJBLTI-DDFAGTSDSA-N 236.315 1.071 0 50 BDAA CC1(C)C(NC(=O)[C@@H]2C[C@@]23CCNC3)C1(C)C 336314733 IEMRFYRULFZVGW-LKFCYVNXSA-N 236.359 1.537 0 50 BDAA Cc1nnnn1CC1CCC(F)(F)CC1 334580851 SDNXLQOWHWHWAD-UHFFFAOYSA-N 216.235 1.807 0 50 BDAA NC[C@@H]1CCCCN1C(=O)CCc1ccccn1 131195087 YPGGRBPHJCDERC-ZDUSSCGKSA-N 247.342 1.354 0 50 BDAA CN(C[C@H]1CCOC1)c1ccc(F)cn1 283862052 UNPNEPLNCCKEER-SECBINFHSA-N 210.252 1.693 0 50 BDAA Cc1cc[nH]c1C(=O)N(CC(=O)O)CC(C)C 426477607 SSOFWIRLSQRBOB-UHFFFAOYSA-N 238.287 1.506 0 50 BDAA O=c1[nH]nc2n1-c1cc(Cl)ccc1OC2 44672246 DZZMCVDRSUOUQK-UHFFFAOYSA-N 223.619 1.106 0 50 BDAA O=C(C[C@H]1CCOC1)N1CC(c2ccccn2)C1 426582872 RQVTZGNFUMDPKC-LLVKDONJSA-N 246.310 1.434 0 50 BDAA O=C(C[C@H]1CC1(F)F)NCCc1cc[nH]n1 534635613 GXZIYRMACXAXPP-ZETCQYMHSA-N 229.230 1.114 0 50 BDAA Cc1cc(-c2cc(C(=O)NC(C)C)ccn2)n[nH]1 534577649 PRXWBUSSBWQSBW-UHFFFAOYSA-N 244.298 1.918 0 50 BDAA O=C(O)[C@H]1CC[C@H](Nc2cnccn2)CC1 675050566 ANUPNVJQXDMSJJ-KYZUINATSA-N 221.260 1.532 0 50 BDAA O=[S@](O)c1cnn(Cc2ccccc2)c1 675059788 MRPGWPJYPGRZSF-UHFFFAOYSA-N 222.269 1.512 0 50 BDAA Cc1sc(CN(C)C)nc1C(=O)O 167669668 FPXOYIUDYVMTKM-UHFFFAOYSA-N 200.263 1.211 0 50 BDAA C1CC(C2CCC3(CC2)OCCO3)CCN1 217877827 SXAGJEZBUDGJTR-UHFFFAOYSA-N 225.332 1.919 0 50 BDAA C[C@@H]1CNC(=O)c2cc(Br)cn21 306157246 JPXNXMHACMHYOZ-RXMQYKEDSA-N 229.077 1.555 0 50 BDAA O[C@H]1CCC[C@H]1Nc1nc2ccccc2[nH]1 170087779 MJUBGLVSTXQDLP-MNOVXSKESA-N 217.272 1.888 0 50 BDAA C=CC(=O)Nc1ccn(CC(F)F)n1 820437402 BITPDNOUFPEPSN-UHFFFAOYSA-N 201.176 1.273 0 50 BDAA C[C@H]1NCCC[C@H]1CNC(=O)OC(C)(C)C 211672316 CVCMTSFXNBEYEM-ZJUUUORDSA-N 228.336 1.899 0 50 BDAA in-vitro CC(=O)CC(=O)N(C)Cc1ccccc1 1632762 KVCNVQYZBQIYTF-UHFFFAOYSA-N 205.257 1.624 0 50 BDAA in-vitro CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)O 1704138 SZXBQTSZISFIAO-SSDOTTSWSA-N 217.265 1.620 0 50 BDAA biogenic,in-vitro NC(=O)COc1cccc2c1CCCC2 225009237 PCMXJRJWWRKOPW-UHFFFAOYSA-N 205.257 1.430 0 50 BDAA COc1ccc(CN)cc1Cn1cccn1 4235028 JFFAOHPCMDBNOJ-UHFFFAOYSA-N 217.272 1.399 0 50 BDAA in-vitro CCS[C@@H]1CCCC[C@@H]1NC(=O)[C@H](C)N 119293372 RQCFNITXWWSDHE-LPEHRKFASA-N 230.377 1.514 0 50 BDAA CC(C)(C)NS(=O)(=O)c1ccccc1N 20155285 ILPLPDHFRANPRK-UHFFFAOYSA-N 228.317 1.346 0 50 BDAA in-vitro COC(=O)[C@@H](CN)Cc1ccccc1C 20579349 RZYQLWMZOHZAMK-LLVKDONJSA-N 207.273 1.285 0 50 BDAA in-vitro CC1(C)[C@@H](NC(=O)CO)C[C@H]1Oc1ccccc1 366474131 NZXMFCLMZMUKTJ-NWDGAFQWSA-N 249.310 1.341 0 50 BDAA Cc1cncc(NC(=O)[C@@H](N)C2CCOCC2)c1 261835994 QFMWUMJCCPGARN-LBPRGKRZSA-N 249.314 1.082 0 50 BDAA CON(C)C(=O)Cc1c[nH]c2ccccc12 32668083 AIHWIEBDIWCQCA-UHFFFAOYSA-N 218.256 1.730 0 50 BDAA in-vitro CCc1cc(Br)ncc1N 32914773 XDKDXVQIBKWCDW-UHFFFAOYSA-N 201.067 1.989 0 50 BDAA in-vitro CCc1c(C(=O)O)nnn1-c1ccccc1F 11888101 LZSXQBNAEBMEGW-UHFFFAOYSA-N 235.218 1.667 0 50 BDAA O=C(NC1CCNCC1)C1CCCCC1 12644917 AUJTUJNVNBZXGF-UHFFFAOYSA-N 210.321 1.435 0 50 BDAA C/C=C(\C)C(=O)N(C)C1CCC(N)CC1 390590153 ZBVJZEJMQVKKBM-RUDMXATFSA-N 210.321 1.681 0 50 BDAA CCC(=O)N[C@@H]1CCCc2nc(N(C)C)ncc21 14951759 VHHIGBKMWCHYJV-SNVBAGLBSA-N 248.330 1.446 0 50 BDAA Nc1noc2cc(C(F)(F)F)cnc12 169620375 PVOQTUBCYZNLRC-UHFFFAOYSA-N 203.123 1.824 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2CCC(=O)[C@@H]21 202665839 FBONPFZMFQDEFQ-VXNVDRBHSA-N 211.261 1.585 0 50 BDAA O=C(O)C1CCN(Cc2ccccc2)CC1 2513490 ZMVSVQMWFTZSJQ-UHFFFAOYSA-N 219.284 1.983 0 50 BDAA in-vitro C=CC(=O)N1Cc2cnn(-c3ccccc3)c2C1 834395029 AUBRTIWGNIYZJS-UHFFFAOYSA-N 239.278 1.901 0 50 BDAA C=CC(=O)N1CCC2(CC1)CC(C(=O)O)C2 1857787047 ZXYWTNXEKOHFST-UHFFFAOYSA-N 223.272 1.276 0 50 BDAA C[C@@]1(CS(N)(=O)=O)CCCC(F)(F)C1 1857779935 BVTYSQHZEVETLR-SSDOTTSWSA-N 227.276 1.491 0 50 BDAA O=C(O)c1ccc2c(c1)CN(C(=O)N1CCC1)C2 310808313 VDZJCAZYUMKLEQ-UHFFFAOYSA-N 246.266 1.526 0 50 BDAA COC[C@H](C)N1CCC[C@@H](c2ccn(C)n2)C1 932132364 JUOUKIRCTNUHST-NWDGAFQWSA-N 237.347 1.634 0 50 BDAA CN(CCN)Cc1cnc2ccccc2c1 140981649 XBQJAXOIJKOSIP-UHFFFAOYSA-N 215.300 1.625 0 50 BDAA C[C@@H]1CCC[C@@H](N2CCC(C(N)=O)CC2)C1 757648 YBANFNLAJNEODD-ZYHUDNBSSA-N 224.348 1.762 0 50 BDAA CN(C)C1=NC(=O)[C@@H](c2ccccc2)O1 2031526 JJSHYECKYLDYAR-SECBINFHSA-N 204.229 1.202 0 50 BDAA in-man CCOC(=O)C(=O)Nc1ccc(N(C)C)cc1 2951502 XRTFATLKBTZWRI-UHFFFAOYSA-N 236.271 1.254 0 50 BDAA CCCC[C@H](CC)CNC(=O)C(=O)NC 2993577 QJASOENLSDPYIP-VIFPVBQESA-N 214.309 1.065 0 50 BDAA Cc1cc(C)n(-c2cc(Cl)ncn2)n1 3191835 OPJLBGHHFRSYPN-UHFFFAOYSA-N 208.652 1.933 0 50 BDAA Cc1ccc([C@@H]2NCCc3[nH]cnc32)cc1 4637217 SVKCSYVDFSFJPN-LBPRGKRZSA-N 213.284 1.953 0 50 BDAA COc1cccc(C(=O)N[C@H](C)[C@@H]2CCCO2)c1 6742059 MDCNKEJWPGTWBX-MFKMUULPSA-N 249.310 1.993 0 50 BDAA Nc1ccc2ncc(Br)cc2n1 117566480 WONDVTGZCODVDX-UHFFFAOYSA-N 224.061 1.975 0 50 BDAA Cc1cnccc1CN1CCO[C@@H](CF)C1 334858454 AHFPMDRDAQTUBH-LBPRGKRZSA-N 224.279 1.560 0 50 BDAA Oc1cccc(CN2CCO[C@@H](CF)C2)c1 334862264 JFWHPMYZUHGXSH-LBPRGKRZSA-N 225.263 1.563 0 50 BDAA Cc1ccc(NN2C(=O)C=CC2=O)cc1 275499 UEFJWXBYJMDKPN-UHFFFAOYSA-N 202.213 1.247 0 50 BDAA biogenic CC(=O)[C@@H]1[C@@H](CC(=O)O)C(C)(C)OC1(C)C 214074683 HBEVASDIEQDACS-PSASIEDQSA-N 228.288 1.870 0 50 BDAA C[C@H]1C[C@H](NCCNC(=O)C2CC2)CC[C@H]1C 128725077 ANKKXYNZXLKOTE-NTZNESFSSA-N 238.375 1.927 0 50 BDAA COCCCNc1nc(Cl)ncc1F 70461078 DOKWWVFCAIHXOO-UHFFFAOYSA-N 219.647 1.718 0 50 BDAA CC(=O)N1C[C@@H]2CN(C)[C@H](c3ccccc3)[C@@H]2C1 377819016 OQTCSUMWAJXRAH-RRFJBIMHSA-N 244.338 1.768 0 50 BDAA Cc1ccncc1NC(=O)[C@H](C)OC(F)F 2325812141 XVSORZZOZIKMAO-ZETCQYMHSA-N 230.214 1.956 0 50 BDAA CC(C)(C)C[C@@H](CO)NC(=O)c1ccc[nH]1 269617501 HEPZRKFHGMMPCL-VIFPVBQESA-N 224.304 1.542 0 50 BDAA Brc1cc(N2CCOCC2)ccn1 44118699 JCRVQCRLFOBEPW-UHFFFAOYSA-N 243.104 1.681 0 50 BDAA in-vitro C[C@H](NC(=O)[C@@H](C)C1CC1)c1nn(C)cc1O 1304545296 QKVVCCOUFOKFJB-YUMQZZPRSA-N 237.303 1.349 0 50 BDAA C[C@@H]1CN2CCC[C@H]2CN1CC1=CCCOC1 245797933 XGUVIXMGNXMRRW-OCCSQVGLSA-N 236.359 1.502 0 50 BDAA O=C1CC[C@@H](C(F)(F)C(F)(F)F)CN1 1775955459 VXSZJVWBUKZYDH-SCSAIBSYSA-N 217.137 1.710 0 50 BDAA C=CC(=O)N[C@H](COC)c1ccc(F)cc1 1356509211 LSWMQKJZDJZHKE-LLVKDONJSA-N 223.247 1.815 0 50 BDAA CC(C)N1CC[C@H](N2C[C@@H]3CC=CC[C@H]3C2)C1=O 248156195 IOIARESROGWGMG-IHRRRGAJSA-N 248.370 1.894 0 50 BDAA COc1cccc(CC(=O)Nc2cnns2)c1 170603840 VJVBTWGHMLUFQM-UHFFFAOYSA-N 249.295 1.728 0 50 BDAA O=C(COc1ccccc1)N1CCCC1 493235 FYNNGWZCHCSIQA-UHFFFAOYSA-N 205.257 1.688 0 50 BDAA CCOC(=O)c1nc2c(s1)CCNCC2 306130349 JDDPNLYPUACRJO-UHFFFAOYSA-N 226.301 1.008 0 50 BDAA in-vitro C=CC(=O)NC[C@@H]1c2ccccc2CN1C 1120553872 IOXGWSKQIRTUBF-GFCCVEGCSA-N 216.284 1.475 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@](CF)(C(=O)O)C1 114497734 DWRBUHFHONCAED-LLVKDONJSA-N 247.266 1.668 0 50 BDAA CC(C)[C@H](O)CN1C[C@H]2CCC[C@@]2(CO)C1 722626718 JBWZMVUWRSACOI-UPJWGTAASA-N 227.348 1.098 0 50 BDAA CC(=O)c1ccc2c(c1)NC(=O)[C@@H](C)O2 15442692 PSYAJNGSTXIZIY-SSDOTTSWSA-N 205.213 1.609 0 50 BDAA in-vitro COc1cc(Br)nc(OC)n1 21299702 BFHOSMVQVHFCSK-UHFFFAOYSA-N 219.038 1.256 0 50 BDAA in-vitro CC1(C)C=C(O)c2nnc3ncnn3c2C1 1848442916 OQQOLMBXVXJSIK-UHFFFAOYSA-N 217.232 1.001 0 50 BDAA CN(C)C[C@@H](Oc1ccc(F)cc1)C(=O)O 5008563 XMDWMELVYQFOMP-SNVBAGLBSA-N 227.235 1.219 0 50 BDAA COc1ccc(CCN2CCC(CN)CC2)cc1 11889042 DRLMMRGAPIWHGO-UHFFFAOYSA-N 248.370 1.908 0 50 BDAA Cc1ccc(CNCCNC[C@H](C)O)s1 19217277 JZZKGESVCWVVPX-VIFPVBQESA-N 228.361 1.117 0 50 BDAA O=C(OCC(F)(F)F)c1ccncc1 167856210 DFCUTTOKZNFFQS-UHFFFAOYSA-N 205.135 1.801 0 50 BDAA O=C1C[C@H](c2ncc(-c3ccccc3)[nH]2)CN1 200493163 RUWUFNUFVGGPDJ-JTQLQIEISA-N 227.267 1.680 0 50 BDAA COC(=O)N[C@@H](C(=O)O)c1ccccc1 19815778 GOJLQSAREKTKPT-MRVPVSSYSA-N 209.201 1.168 0 50 BDAA in-vitro C=CC(=O)N[C@@H]1CCN(c2ccccc2OC)C1 848979542 QRELRSVRYVPTIU-LLVKDONJSA-N 246.310 1.576 0 50 BDAA N[C@H]1CN(c2cc(C3CC3)ncn2)C[C@@H]1C1CC1 91518638 MRGCJIFAPWRRGX-NEPJUHHUSA-N 244.342 1.528 0 50 BDAA c1cncc(-c2nnc3n2CCSCC3)c1 2100547541 KGWVEUVJMKSJKQ-UHFFFAOYSA-N 232.312 1.629 0 50 BDAA CC1(C)CO[C@@](O)(C(F)(F)F)CC1=O 82200 MFAVICJVOGMJEP-SSDOTTSWSA-N 212.167 1.253 0 50 BDAA CC(C)Oc1ccc(C2=CC(=O)NC2=O)cc1 235421 USEDCXUOXMAGHN-UHFFFAOYSA-N 231.251 1.514 0 50 BDAA CC(C)Oc1ccc([C@@H]2CC(=O)NNC2=O)cc1 266576 CJAKPXSTXPZUMX-NSHDSACASA-N 248.282 1.109 0 50 BDAA O=C(NC[C@H]1CCCO1)C1CCCCC1 357371 VZZZJFZRZIRFPP-LLVKDONJSA-N 211.305 1.862 0 50 BDAA in-vitro Cc1cc(C)c(NS(C)(=O)=O)cc1C 401813 RRVVETDEURDFLC-UHFFFAOYSA-N 213.302 1.983 0 50 BDAA Cc1ccccc1N1C(=O)NC(=O)C[C@@H]1C 2182874 NSAABUDAWUPAPL-VIFPVBQESA-N 218.256 1.830 0 50 BDAA Cc1ccc(Cl)c(-c2nc(=O)n(C)[nH]2)c1 2356147572 CNBDVMILFPKISE-UHFFFAOYSA-N 223.663 1.737 0 50 BDAA NCCc1ccc(-c2ccc(C(=O)O)cn2)cc1 2356165085 SMVHFHADJJOZSQ-UHFFFAOYSA-N 242.278 1.948 0 50 BDAA O[C@@H]1CN2CC[C@H]1[C@H](c1ccccc1)C2 4122123 RBDNCVMVYPEQHO-RWMBFGLXSA-N 203.285 1.467 0 50 BDAA COC(=O)[C@H](N)c1ccc(C(F)(F)F)cc1 20247088 ISMPUIZSHQXQDU-MRVPVSSYSA-N 233.189 1.878 0 50 BDAA C=CC(=O)N1CCN(Cc2ccccc2)[C@H](C)C1 307740775 PEURQDUGLUNLIH-CYBMUJFWSA-N 244.338 1.905 0 50 BDAA Cc1ccn(-c2cccc(-n3cnnc3)c2)n1 65470572 PFACLBBFNWVFIP-UHFFFAOYSA-N 225.255 1.761 0 50 BDAA [O-][n+]1ccc(SCCO)c2ccccc21 22340571 MCTNBGJUYPKEMQ-UHFFFAOYSA-N 221.281 1.558 0 50 BDAA CCc1ccc(NC(=O)C2(N)CC2)cc1F 336368573 XDUWRXCYBKVJFB-UHFFFAOYSA-N 222.263 1.818 0 50 BDAA C[C@H](O)c1ccc(S(C)(=O)=O)cc1 12506487 NYXCSMWVRWOPJP-ZETCQYMHSA-N 200.259 1.143 0 50 BDAA COC[C@H](C)NCC1(Cn2ccnc2)CC1 65503697 GJRCSFMKESPRTP-NSHDSACASA-N 223.320 1.288 0 50 BDAA CCc1ccc(-c2cnc(=O)[nH]c2)cc1 32529708 HDJUCKYWSJYLHD-UHFFFAOYSA-N 200.241 1.999 0 50 BDAA Cc1nc(NC(=O)/C=C/c2cccc(O)c2)n[nH]1 152885588 AKKWWXDBRXUJJR-AATRIKPKSA-N 244.254 1.471 0 50 BDAA CC(C)[C@@](C)(CC(=O)O)NC(=O)[C@H]1CCOC1 263133488 XXNPZIVMWBXISC-JOYOIKCWSA-N 243.303 1.029 0 50 BDAA Ic1c[nH]c(C2CC2)n1 90560989 BUGIVUAOFKVFNR-UHFFFAOYSA-N 234.040 1.892 0 50 BDAA C[C@H]1[C@H](C)CCC[C@H]1NS(C)(=O)=O 245237795 XDCSBWKUDNOBES-HRDYMLBCSA-N 205.323 1.360 0 50 BDAA CN(C[C@@H]1CCCO1)[C@H]1CCCC[C@H]1N 250448908 VEMLLQAIJFCAAS-TUAOUCFPSA-N 212.337 1.367 0 50 BDAA CCOC(=O)/C=C(/CC)c1cnn(C)c1 757188791 DQRZWIJVBLCJSK-TWGQIWQCSA-N 208.261 1.777 0 50 BDAA O=C([C@H]1[C@@H]2C[C@H]1CN2)N1CCc2c(F)cccc21 1875270148 AVIORZGRDWKHMO-LJUAHTATSA-N 246.285 1.323 0 50 BDAA C=CC(=O)N[C@@H](C)c1cn(-c2ccccc2)nn1 1875366638 GBXLVVDFCUSISY-JTQLQIEISA-N 242.282 1.631 0 50 BDAA O=C1CCC[C@@H]2C1=NN[C@@H]2C(F)(F)F 1772715623 YRTCZUVWEJGVME-FBCQKBJTSA-N 206.167 1.246 0 50 BDAA CC(C)(C)OC(=O)NCCc1n[nH]c(=S)o1 5817183 ONHIHWYEQIHHOS-UHFFFAOYSA-N 245.304 1.799 0 50 BDAA O=C(c1ccc(F)cc1F)C1(O)CCNCC1 1775956115 SOIZOMHZLLGFKR-UHFFFAOYSA-N 241.237 1.262 0 50 BDAA C=CC(=O)Nc1noc(-c2cccs2)n1 1776000183 LASBWVUWOFSOTH-UHFFFAOYSA-N 221.241 1.923 0 50 BDAA O=C1C[C@H]2C[C@H](O)[C@@H](C1)N2Cc1ccccc1 84310086 MFGHIESVTDVOSV-YUTCNCBUSA-N 231.295 1.353 0 50 BDAA in-vitro C=CC(=O)NCCc1cnc(C2CC2)nc1 585086914 RGTHIAJGWPIMBR-UHFFFAOYSA-N 217.272 1.199 0 50 BDAA O=C(COC[C@H]1CCCO1)Nc1cncs1 585114180 LAGKKKBJVRNGSZ-MRVPVSSYSA-N 242.300 1.277 0 50 BDAA OC[C@H]1C=C[C@@H](Nc2ncccc2F)C1 277230086 NCTOHBLFZNKHOD-DTWKUNHWSA-N 208.236 1.570 0 50 BDAA C[C@H]1COCC[C@H]1Nc1ncccc1C(=O)O 304226807 PTJXWUFEGIAJQS-WCBMZHEXSA-N 236.271 1.617 0 50 BDAA O=C1CCCN1C(=O)CSC[C@@H]1CCCO1 191758365 VIFSTUBQDBPFOM-VIFPVBQESA-N 243.328 1.048 0 50 BDAA COCC[S@@](=O)CCc1cccs1 195579608 BEEOIEVKYHUNAJ-ZDUSSCGKSA-N 218.343 1.686 0 50 BDAA CCNC(=O)[C@H]1CCN(c2nc(C)cnc2C)C1 1506425961 HYOGTWDSJZEURG-NSHDSACASA-N 248.330 1.056 0 50 BDAA C[C@@H](NC(=O)[C@@H]1C[C@H]1C(=O)O)c1ccccc1 111754259 FNTNSZPLICLPHV-FBIMIBRVSA-N 233.267 1.585 0 50 BDAA COC(=O)c1c(F)ccc(N)c1Cl 116174723 ZQJVCISEAGMQIT-UHFFFAOYSA-N 203.600 1.848 0 50 BDAA in-vitro Cc1ncc(CNCc2ccco2)c(C)n1 1616034334 BKSRIPNUVKMJLV-UHFFFAOYSA-N 217.272 1.976 0 50 BDAA CC(C)C(=O)NCCSc1nccn1C 19842404 LLZPHXXBKLTMKC-UHFFFAOYSA-N 227.333 1.284 0 50 BDAA CNC[C@@H]1CCCN1C(=O)OC(C)(C)C 11593852 NHOPGDPSLMBDQD-VIFPVBQESA-N 214.309 1.605 0 50 BDAA in-vitro Cc1ncc(CN2CC(OC(F)F)C2)[nH]1 2325751673 SHXPUZHJDGKJLY-UHFFFAOYSA-N 217.219 1.142 0 50 BDAA NC(=O)c1ccc(NCC[C@@H]2CCCOC2)nc1 534637057 YRMYEMTWFMNPCC-JTQLQIEISA-N 249.314 1.409 0 50 BDAA CC1(C)CN(CC2CC(F)(F)C2)C[C@H]1O 335596288 ILYXTKFQWKVURI-SECBINFHSA-N 219.275 1.734 0 50 BDAA CCc1nocc1CN[C@H]1CCNC12CCC2 903470446 BTLJNHXWKUBXGZ-LBPRGKRZSA-N 235.331 1.611 0 50 BDAA Cc1cc2c[nH]nc2cc1C(=O)N1CCOCC1 2325797618 IYENWUOHINRPGJ-UHFFFAOYSA-N 245.282 1.344 0 50 BDAA CC1(C(=O)O)COC(c2ccccc2)OC1 89068 WDSCTZOPHREENN-UHFFFAOYSA-N 222.240 1.823 0 50 BDAA COc1ccc(OC)c([C@H](O)c2nccn2C)c1 127982 YGIXMOFVMAZNEC-LBPRGKRZSA-N 248.282 1.519 0 50 BDAA CCOC(=O)[C@]1(CCC(C)C)CCOC1=O 1760292 VQBFPRBRKDWJIN-LBPRGKRZSA-N 228.288 1.919 0 50 BDAA CC(C)(C)NC(=O)c1cc(N)cc(N)c1 1215991 DVUDISRDJACMHR-UHFFFAOYSA-N 207.277 1.379 0 50 BDAA CCn1c(=O)cc(OCC(=O)O)c2ccccc21 4034373 KZTGTZUMOILBIR-UHFFFAOYSA-N 247.250 1.485 0 50 BDAA CCn1ccnc1CNCc1ccco1 4243943 VYJICGDAGQVIIK-UHFFFAOYSA-N 205.261 1.786 0 50 BDAA O=Cc1cccc(C(=O)N2CCCC2)c1 113466609 PJWJXMCUOHIVGY-UHFFFAOYSA-N 203.241 1.735 0 50 BDAA CC(C)N(CCC(N)=O)CCC(F)(F)F 67677929 GIOXGWCPORAYFX-UHFFFAOYSA-N 226.242 1.525 0 50 BDAA CC(=O)c1ccc(N2C(=O)CCC2=O)cc1 45500 OEMDVKXAOKHWHP-UHFFFAOYSA-N 217.224 1.543 0 50 BDAA in-vitro CCCNC(=O)N1CCN(c2ccccc2)CC1 2582403 NPMSPGWDRTYWSY-UHFFFAOYSA-N 247.342 1.928 0 50 BDAA CCn1ncc(-c2cc(C(=O)OC)no2)c1C 2552466 BPNRWPSGFXMIKZ-UHFFFAOYSA-N 235.243 1.653 0 50 BDAA CNCCc1noc(-c2ccc(F)cc2)n1 34928878 KAFGVKAKENKLHZ-UHFFFAOYSA-N 221.235 1.638 0 50 BDAA O=C(O)[C@@H]1[C@H]2CC[C@@H]([C@@H]3CC[C@H]23)[C@H]1C(=O)O 215990630 ZZFBEICUUBPSDB-KIOSUUARSA-N 224.256 1.454 0 50 BDAA O=S(=O)(c1cccs1)N1CCCCCO1 336060246 OFRFKGQOSCGMSO-UHFFFAOYSA-N 247.341 1.854 0 50 BDAA CCn1c(SCC2CCOCC2)n[nH]c1=O 171860739 JQOFIBUNBGBGPI-UHFFFAOYSA-N 243.332 1.110 0 50 BDAA COCCC(=O)N1Cc2cccc(F)c2C1 335128760 FHQWHMIQBKDZCV-UHFFFAOYSA-N 223.247 1.704 0 50 BDAA COC(=O)c1cc(C=O)oc1/C=C/C(C)(C)O 43762600 ARYOOZQSEPEEBW-SNAWJCMRSA-N 238.239 1.663 0 50 BDAA CCc1cc(=NC(=O)c2ccccn2)[nH]o1 606890769 HXVUFYNJCFIWRQ-UHFFFAOYSA-N 217.228 1.306 0 50 BDAA NCCNC(=O)c1cnc(-c2ccccc2)s1 237985787 BAQVFRUXPAXSQR-UHFFFAOYSA-N 247.323 1.499 0 50 BDAA N=C(N)C[C@@H](O)C(Cl)(Cl)Cl 96027413 KFEOXBAHPWBRRR-UWTATZPHSA-N 205.472 1.044 0 50 BDAA C[C@H](C(=O)N1CCC[C@@H](O)CC1)C1CC1 334328531 MZKVASAKQYCGCH-GXSJLCMTSA-N 211.305 1.406 0 50 BDAA CCC1=NO[C@H](CN2[C@H]3CC[C@@H]2[C@@H]2CNC[C@@H]23)C1 534583275 DNUYZRXINLXWME-PDWCTOEPSA-N 249.358 1.224 0 50 BDAA C[C@@H]1SCC[C@@]1(O)[C@@H](N)C1CCC1 958528696 ZLFNUPPZTMPLLF-HGNGGELXSA-N 201.335 1.370 0 50 BDAA CC(C)(C)OC(=O)N1CCC[C@](O)(CN)CC1 67425243 IXTYMZYBENRBEC-GFCCVEGCSA-N 244.335 1.097 0 50 BDAA in-vitro CC(C)(C)OC(=O)c1cc(C(=O)O)[nH]n1 958719676 XRKWFUCBJKFYOK-UHFFFAOYSA-N 212.205 1.063 0 50 BDAA CN1C(=O)[C@@H](CC(=O)O)c2cc(F)ccc21 95496174 KEAXJAFMTYCYOC-QMMMGPOBSA-N 223.203 1.360 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1C[C@H]2CCCN[C@H]2C1 82359770 LPNOEYLQBVUWGH-ZJUUUORDSA-N 226.320 1.605 0 50 BDAA in-vitro Cc1nnc(N(C)[C@@H]2CCN(C)C2)c(C#N)c1C 386147847 CAUWZUFDBDHPCC-LLVKDONJSA-N 245.330 1.105 0 50 BDAA CN1CCN=C1N1CC[C@@H](C2CCCC2)C1 708848942 HLMLZHMSHCGIJR-GFCCVEGCSA-N 221.348 1.800 0 50 BDAA C=CC(=O)NCc1cc(COC(C)(C)C)on1 585086838 CMHLBXDANNBFMS-UHFFFAOYSA-N 238.287 1.792 0 50 BDAA CCc1c(C)on(CC2(C(=O)OC)CC2)c1=O 585122874 FFHCAAVOFTWUDM-UHFFFAOYSA-N 239.271 1.265 0 50 BDAA C=Cn1cc(CNCc2cccnc2)cn1 194343641 AFFRCGBILBOYCV-UHFFFAOYSA-N 214.272 1.668 0 50 BDAA N[C@H]1COC[C@H]1Cc1ccnc2ccccc12 688000421 VVNDXMJIRVSJDB-YPMHNXCESA-N 228.295 1.751 0 50 BDAA CCOC(=O)COc1cccc(F)c1[N+](=O)[O-] 213803748 GYJGCURAFCTPLE-UHFFFAOYSA-N 243.190 1.676 0 50 BDAA C[C@H](c1cnn(C)c1)n1ccnc1-c1cnc[nH]1 1875244718 QWDFAPHASCPCSN-SECBINFHSA-N 242.286 1.616 0 50 BDAA COC(=O)[C@@H]1CC(=O)N(c2ccc(C)cc2)C1 50014 TVSDUAUFGOYHLR-SNVBAGLBSA-N 233.267 1.521 0 50 BDAA in-vitro O=C(N[C@H]1CC[C@@H]1O)c1cccc(F)c1F 722694707 WUIMZMAXUPSXIW-IUCAKERBSA-N 227.210 1.218 0 50 BDAA COC(=O)[C@@H]1COC(c2ccccc2)=N1 5017729 DVPGDAXTDJUMAS-VIFPVBQESA-N 205.213 1.005 0 50 BDAA in-vitro N[C@@]1(C(=O)O)CCCCc2ccccc21 12955548 OHTWNHRAUQJEQT-LBPRGKRZSA-N 205.257 1.652 0 50 BDAA biogenic,in-vitro Cc1n[nH]cc1CNC(=O)N[C@@]1(C)CC1(C)C 663691150 YNVAIACXQSXIHI-LBPRGKRZSA-N 236.319 1.706 0 50 BDAA Brc1ccc(-n2cnnc2)nc1 19092684 NHFAKAACQQCDTP-UHFFFAOYSA-N 225.049 1.425 0 50 BDAA in-vitro Cc1ccc(-c2ccc(=O)[nH]n2)cc1N 19093389 XEBUYOBIMYNSFH-UHFFFAOYSA-N 201.229 1.328 0 50 BDAA in-vitro Brc1cnc2c(c1)OCCN2 20230928 CYISPVTTZWJFEO-UHFFFAOYSA-N 215.050 1.648 0 50 BDAA in-vitro CN1CC[C@H](n2ccnc2-c2cnsc2)C1=O 1857733586 PUBXWYVRXMYETD-VIFPVBQESA-N 248.311 1.410 0 50 BDAA NC(=O)c1cc(Br)cnc1Cl 36047741 NFUOTGWWIKJNQL-UHFFFAOYSA-N 235.468 1.596 0 50 BDAA in-vitro C=CC(=O)N(C)c1ncnc2ccccc12 1775994834 IIKKGRSOUZQKFD-UHFFFAOYSA-N 213.240 1.779 0 50 BDAA C[C@H](C(N)=O)N1C(=O)c2cccc3cccc1c23 5051118 JLPIVFLTTJRXHO-MRVPVSSYSA-N 240.262 1.674 0 50 BDAA CCOC(=O)c1coc(Br)n1 15021374 SGIBUKNPAQMWAP-UHFFFAOYSA-N 220.022 1.614 0 50 BDAA CC(C)(C)OC(=O)N[C@@H]1CCCC[C@@H]1O 2541573 XVROWZPERFUOCE-BDAKNGLRSA-N 215.293 1.815 0 50 BDAA in-vitro O=C(O)c1nnn(-c2ccc(F)cc2)c1C1CC1 11888063 OLTNYLZYMCYMCR-UHFFFAOYSA-N 247.229 1.982 0 50 BDAA in-vitro C[C@H](NC(=O)OC(C)(C)C)c1ncc[nH]1 15020957 CMYFEAWQLOVLPN-ZETCQYMHSA-N 211.265 1.995 0 50 BDAA in-vitro CN1CCC[C@H]1[C@H]1CCCN1C(=O)c1ccc[nH]1 248165155 ZNVWMKBJQUROOG-QWHCGFSZSA-N 247.342 1.714 0 50 BDAA CC(C)(C)OC(=O)N[C@H]1CC[C@H](O)C1 21303940 SBUKINULYZANSP-YUMQZZPRSA-N 201.266 1.425 0 50 BDAA in-vitro CCOC(=O)c1nc(-c2ccncc2)n(C)c1C 952883984 VHQFZVMZZDGHFD-UHFFFAOYSA-N 245.282 1.967 0 50 BDAA C=CC(=O)NC[C@H]1CC[C@@]2(CCCOC2)O1 1775997818 RSMZYSIMSSHBKM-ZYHUDNBSSA-N 225.288 1.017 0 50 BDAA Cc1n[nH]c(C)c1CCCN[C@H]1CCCNC1 67541353 IYBKZBXAYFWAMD-LBPRGKRZSA-N 236.363 1.301 0 50 BDAA CC1(C)OCC[C@@H]1NCc1cncc(F)c1 328370932 IMTVNAFPHAINRV-NSHDSACASA-N 224.279 1.878 0 50 BDAA CC(C)[C@H]1OCC[C@@H]1CN[C@@H]1CCO[C@H]1C 328619539 FZZIJTJTVQLPQX-UMSGYPCISA-N 227.348 1.815 0 50 BDAA C[C@@H]1[C@@H](O)CCCN1CC1CC(F)(F)C1 335376013 QEUARENZXVLZLC-SCZZXKLOSA-N 219.275 1.877 0 50 BDAA CCC1=NO[C@@H](CN2CCC(COC)CC2)C1 824372334 YXZCTHRMOFKNHE-CYBMUJFWSA-N 240.347 1.900 0 50 BDAA Oc1nc(Cc2cnc[nH]2)nc2ccccc12 2325776455 NVTITFHCRPOORE-UHFFFAOYSA-N 226.239 1.649 0 50 BDAA Oc1ccc(C(=S)N2CCOCC2)cc1 193227 LGHDQMZUHFBSQU-UHFFFAOYSA-N 223.297 1.400 0 50 BDAA CC(=O)N[C@H]1C(=O)N(C(C)C)c2ccc(C)cc21 540822 OXRYHKZRAIBSDF-CYBMUJFWSA-N 246.310 1.927 0 50 BDAA Cn1ccnc1I 967464 BKRACZNEJSCZML-UHFFFAOYSA-N 208.002 1.025 0 50 BDAA Fc1cncc(-c2nc(-n3ccnc3)n[nH]2)c1 2356136367 RGGGVCCDCIPYGF-UHFFFAOYSA-N 230.206 1.192 0 50 BDAA NC(=O)c1ccc(C(F)(F)F)c(F)c1 2560172 LGDDDQBFEWZCEW-UHFFFAOYSA-N 207.126 1.943 0 50 BDAA in-vitro N[C@H](CC(=O)O)c1ccc(Br)o1 2597515 GHSGHNSPJVMADK-SCSAIBSYSA-N 234.049 1.517 0 50 BDAA CC(C)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 22023273 NRSOOZRYYZDWKO-NEPJUHHUSA-N 232.327 1.676 0 50 BDAA COc1ccccc1-c1noc(CN)n1 8729125 VCZIEXGXYCXSLE-UHFFFAOYSA-N 205.217 1.204 0 50 BDAA COC(=O)c1cnc(N)c(C(F)(F)F)c1 143524844 PNRVQEBDGUQKBI-UHFFFAOYSA-N 220.150 1.469 0 50 BDAA CC[C@](C(=O)O)(c1ccccc1)N(C)C 33609145 HORDSXJPSRJTJV-GFCCVEGCSA-N 207.273 1.938 0 50 BDAA biogenic CCCOc1ccc(S(N)(=O)=O)cc1C 34977972 SHTCLFPRDUDIAW-UHFFFAOYSA-N 229.301 1.431 0 50 BDAA CC(C)(C)OC(=O)NC1CC(CO)C1 36040119 PCPNTJQMXAHNOA-UHFFFAOYSA-N 201.266 1.282 0 50 BDAA Cc1cc(Cn2cnc(C3CC3)n2)on1 329623129 UTCYEYHJHKFVHW-UHFFFAOYSA-N 204.233 1.500 0 50 BDAA CCn1nccc1-c1cc(C(N)=O)ccc1OC 426584906 VFWLVTBUDLSHGG-UHFFFAOYSA-N 245.282 1.678 0 50 BDAA CCn1cc(Cn2nc(C)cc2N)cn1 95630509 MADMQFCNDLTWKU-UHFFFAOYSA-N 205.265 1.038 0 50 BDAA Cc1nonc1CN1CCC[C@H](c2cc[nH]n2)C1 670468918 BZBKJGUPRBPILT-JTQLQIEISA-N 247.302 1.481 0 50 BDAA COCCNC(=O)Nc1ccc(F)cc1 2853884 UTTJDGRFKHZQRN-UHFFFAOYSA-N 212.224 1.594 0 50 BDAA CSc1ncc(CN[C@H]2CCOC2)n1C 952983860 YEOAXFHAONUIIR-QMMMGPOBSA-N 227.333 1.021 0 50 BDAA Clc1cc(I)ncn1 72338645 RVYPGXBNZPGMFY-UHFFFAOYSA-N 240.431 1.735 0 50 BDAA in-vitro O=C(O)c1nccc(-c2ccccc2)n1 75601468 OKGSNIRNGQVKJO-UHFFFAOYSA-N 200.197 1.842 0 50 BDAA in-vitro O=C(O)[C@H]1Nc2cccc(Br)c2O1 95093106 BLPKVWYMVJLHDW-ZETCQYMHSA-N 244.044 1.664 0 50 BDAA in-vitro COCCCCN[C@H]1CCc2nc(C)cn2C1 170089056 WBIOMKXTSKOHPQ-LBPRGKRZSA-N 237.347 1.523 0 50 BDAA Cc1cc(CN(C)CCc2nccn2C)no1 1506340641 MVEQKTPJVZUJPW-UHFFFAOYSA-N 234.303 1.391 0 50 BDAA Cc1cccc(CN[C@@H]2CCc3c[nH]nc3C2)n1 1857734369 QLLGXTAOFSYRHT-GFCCVEGCSA-N 242.326 1.760 0 50 BDAA CC[C@H](C)NS(=O)(=O)c1ccc(N)cc1 874835 MHZQWYQBRRHREA-QMMMGPOBSA-N 228.317 1.346 0 50 BDAA in-vitro c1ccc(C2CN(CC[C@H]3COCCO3)C2)nc1 1800414559 TVJKNWYKDLJPAE-ZDUSSCGKSA-N 248.326 1.286 0 50 BDAA C[C@H](C(=O)O)N1CCc2ccccc2C1 11797923 WBBXROBGMOSNAC-SECBINFHSA-N 205.257 1.518 0 50 BDAA in-vitro c1ccc2c(c1)C[C@H](CN1C[C@@H]3C[C@H]1CN3)O2 1875269469 BQHNBANYTMBMQN-RWMBFGLXSA-N 230.311 1.036 0 50 BDAA Cc1ccnc(NC[C@@H](CO)[C@H]2CCOC2)c1 684601896 JIZYWIPXJSTKCP-RYUDHWBXSA-N 236.315 1.447 0 50 BDAA O=C(C[C@H]1CC1(F)F)N1C[C@H]2C[C@H](O)C[C@H]2C1 1775979974 QUDSTPGEVKJFDO-QCLAVDOMSA-N 245.269 1.261 0 50 BDAA Cc1cccc(C)c1[C@H](C)[C@H](N)C(=O)O 5711471 MJJKAHALSKJNSM-ONGXEEELSA-N 207.273 1.819 0 50 BDAA CSc1nnnn1-c1ccc2c(c1)OCO2 16293254 LAYOZVVTPKUNFZ-UHFFFAOYSA-N 236.256 1.113 0 50 BDAA Cc1cc(C(=O)NCc2cccnc2)ccc1N 20220651 HTFPDOYAARYLEZ-UHFFFAOYSA-N 241.294 1.902 0 50 BDAA in-vitro O=C(Nc1nccs1)[C@H]1CC[C@@H](C(=O)O)C1 225528398 NNIRDXDNHWLQLV-NKWVEPMBSA-N 240.284 1.583 0 50 BDAA O=C(O)CN1CC[C@@H](Cc2ccc(F)cc2)C1 132551857 BWFFKVZSBSBLQR-NSHDSACASA-N 237.274 1.775 0 50 BDAA C[C@H](C(=O)O)N(C)Cc1nc2ccccc2n1C 237423710 ZJISQJPJGVMOOC-SECBINFHSA-N 247.298 1.478 0 50 BDAA CC[C@@H](c1ccncc1)N(C)C[C@@H]1CNC(=O)O1 252522912 BJQFSVUXIWCEEF-RYUDHWBXSA-N 249.314 1.573 0 50 BDAA CC[C@@H](C)CN1CCN(c2cnccn2)CC1 154361893 CXHUBMRVWGKDLU-GFCCVEGCSA-N 234.347 1.645 0 50 BDAA C[C@@H]1CCCN(Cc2ccnc(N)c2)[C@H]1C(=O)O 263030358 GWEKOTPHEOCZMR-BXKDBHETSA-N 249.314 1.349 0 50 BDAA N=C(O)[C@H]1COCCN1CC12CCC(CC1)C2 329687375 VEQUIVGUFJNYAN-QWKFWESOSA-N 238.331 1.803 0 50 BDAA COc1cccc(C(=O)N2CC[C@@H](CO)[C@H]2C)c1 336049923 CTISSPIIILUGFR-PWSUYJOCSA-N 249.310 1.538 0 50 BDAA CC(=O)Nc1c2sscc-2n(C)c1=O 868 MHMRAFONCSQAIA-UHFFFAOYSA-N 228.298 1.572 0 50 BDAA endogenous,in-man COC(=O)CCC(=O)Nc1ccc(C(C)=O)cc1 143053 FSGPLFFTRCTCFQ-UHFFFAOYSA-N 249.266 1.781 0 50 BDAA COC[C@@H](C)NC(=O)c1ccc(N(C)C)cc1 455818 JUUUEGZKMINGBV-SNVBAGLBSA-N 236.315 1.517 0 50 BDAA CCOCC(=O)Nc1ccc(NC(C)=O)cc1 2065863 XBYYRSFPNXOSEO-UHFFFAOYSA-N 236.271 1.620 0 50 BDAA CCOC(=O)N1CCC(NCCCOC)CC1 2494460 CYOFQQJUEDATJA-UHFFFAOYSA-N 244.335 1.233 0 50 BDAA COc1cc(C(N)=O)ccc1OC(F)F 2796988 XWMCZTYXRWYKCE-UHFFFAOYSA-N 217.171 1.396 0 50 BDAA O=C(NCc1ccco1)C(=O)Nc1ccccc1 2900466 RDJAFCCUSXVLGX-UHFFFAOYSA-N 244.250 1.535 0 50 BDAA N=C1NC(=O)/C(=C/c2ccc3c(c2)OCO3)S1 4997564 JLPIFFCNKDHNMZ-WTKPLQERSA-N 248.263 1.554 0 50 BDAA CCOc1cc(C)c(C)cc1S(N)(=O)=O 54363298 WPQMLDLZBZDHPE-UHFFFAOYSA-N 229.301 1.350 0 50 BDAA OCCCNC[C@H]1CCc2ccccc2C1 223449158 OVIKGOIRPPXDSW-LBPRGKRZSA-N 219.328 1.764 0 50 BDAA C[C@@H]1CCCN(C(=O)C[C@H]2CCCO2)[C@@H]1CN 226751741 XSKJHARKBMIJML-IJLUTSLNSA-N 240.347 1.141 0 50 BDAA O=C(O)c1cnc2ccc(Br)cn12 51951741 SDKJLYHPCBMDAD-UHFFFAOYSA-N 241.044 1.795 0 50 BDAA in-vitro OCC[C@@H]1CCC[C@@H]1NCC1(O)CCC1 308908863 RCSJSALHZMOMRY-QWRGUYRKSA-N 213.321 1.042 0 50 BDAA O=C(O)c1ccc2c(=O)n3c(nc2c1)CCCC3 29326734 KJNULOCCYWWBIS-UHFFFAOYSA-N 244.250 1.431 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]2[C@H]1C(=O)O 118316505 RTWMQNSZCUYSJJ-RNJXMRFFSA-N 227.260 1.326 0 50 BDAA COc1cccc(O[C@@H](C)C(=O)NC(C)C)c1 20482832 PRSQYFQGTYJOBG-JTQLQIEISA-N 237.299 1.987 0 50 BDAA O=Cc1cc2c3c(c1O)CCCN3CCC2 3881460 NRZXBDYODHLZBF-UHFFFAOYSA-N 217.268 1.904 0 50 BDAA biogenic N=C(N)Nc1ccc(OCCN2CCCC2)cc1 71261338 JCFGQDBKZLQLOZ-UHFFFAOYSA-N 248.330 1.467 0 50 BDAA Cc1cc(NC(=O)NCc2ccoc2)on1 171153760 IFHZKHMPYSRUAT-UHFFFAOYSA-N 221.216 1.898 0 50 BDAA O=C(c1ccccc1)N1CCO[C@@H](CF)C1 335212812 GCJVETCFFUPAQF-NSHDSACASA-N 223.247 1.497 0 50 BDAA O=C(O)c1cccn(-c2ccccc2)c1=O 49815762 IXDWSPYXCCAUAW-UHFFFAOYSA-N 215.208 1.536 0 50 BDAA in-vitro O=S1(=O)C[C@@]23CC=CC[C@@]2(CCC3)C1 45027884 AUXRTSHFRVDCOW-PHIMTYICSA-N 212.314 1.922 0 50 BDAA Cc1csc2c(NCC(=O)O)ncnc12 222240888 ZBSIKJPPOVQQKO-UHFFFAOYSA-N 223.257 1.496 0 50 BDAA O=C(C[C@@H]1CCOC1)NCCCc1ccco1 426589747 IQILNEMQCAENRV-NSHDSACASA-N 237.299 1.755 0 50 BDAA Cc1ccc(-c2nc(N)ncc2C(=O)O)cc1 97757477 TWAVDAAITKFCEN-UHFFFAOYSA-N 229.239 1.732 0 50 BDAA CCN(CC)[C@H]1CCN(c2cc(C)nc(N)n2)C1 90801982 YJFYCDVQSYBHPP-NSHDSACASA-N 249.362 1.288 0 50 BDAA CC1(C)CN(c2cc(C3CC3)ncn2)C[C@]1(C)O 91894185 RLZKHPNIECDGTR-AWEZNQCLSA-N 247.342 1.951 0 50 BDAA O=C(O)c1cc(F)ncc1C(F)(F)F 238649825 BDDFVXARBRBJDB-UHFFFAOYSA-N 209.098 1.938 0 50 BDAA CC(C)[C@@H](NC1CCOCC1)c1ncnn1C 534634865 UEPUTNRXOHPHNF-LLVKDONJSA-N 238.335 1.281 0 50 BDAA CC(C)n1cnnc1CCNC(=O)C1CC=CC1 584892437 JBYVMOKFRMJTRT-UHFFFAOYSA-N 248.330 1.484 0 50 BDAA c1ccc(CCc2nnc3n2CCOCC3)cc1 594639185 FUFIQSPVVKJHSC-UHFFFAOYSA-N 243.310 1.636 0 50 BDAA CCc1cc(NC(=O)NCCc2cn[nH]c2)no1 1341208112 USCYQJZVQFZGNZ-UHFFFAOYSA-N 249.274 1.324 0 50 BDAA COC(=O)c1cnn2ccc(Cl)nc12 95093484 FDJUGKZMZUVEJD-UHFFFAOYSA-N 211.608 1.169 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CC(C2(N)CC2)C1 95743006 QOVIOMOTHJUKFA-UHFFFAOYSA-N 212.293 1.345 0 50 BDAA in-vitro OC[C@H](O)CSCc1cccc(F)c1 86660241 HZRFTDHSKAHJSX-JTQLQIEISA-N 216.277 1.412 0 50 BDAA Cc1cnc(N[C@@H]2CCC[C@@H]2C(=O)O)nc1C 386586947 VQLDQEUCRGLOGY-VHSXEESVSA-N 235.287 1.759 0 50 BDAA FC(F)(F)c1nc2nccc(Cl)n2n1 215987417 QJVIQKVYHBUSRG-UHFFFAOYSA-N 222.557 1.797 0 50 BDAA Cn1nc(Cl)cc(Br)c1=O 91692442 HXCPMIRSWJJTGV-UHFFFAOYSA-N 223.457 1.196 0 50 BDAA in-vitro Cc1ccccc1Cn1nccc1C(N)=O 170619679 XDDMHXMRSUWDTN-UHFFFAOYSA-N 215.256 1.339 0 50 BDAA CCN(CC(N)=O)Cc1ccc(F)c(Cl)c1 191737910 JFFUMLPPDJXFHK-UHFFFAOYSA-N 244.697 1.786 0 50 BDAA COCCCSCc1noc(C)n1 195571487 OCYJSJDTKPHMSS-UHFFFAOYSA-N 202.279 1.648 0 50 BDAA Cn1cccc1C(=O)N1CCOC(F)(F)C1 585085852 GJVBBDNJCALGQY-UHFFFAOYSA-N 230.214 1.090 0 50 BDAA C[C@@]1(CO)C[C@@H](O)CN1Cc1cccc(F)c1 585116016 DIZNUWKWPMEXSK-OLZOCXBDSA-N 239.290 1.143 0 50 BDAA CCC1(CNC(=O)C2(CO)CC2)CCC1 1615549091 PFAKQVQSEFSSEH-UHFFFAOYSA-N 211.305 1.455 0 50 BDAA CC(C)[C@H]1C=CCN1C(=O)c1ccn(C)c(=O)c1 1857693497 ZLCITEJBHGZCRO-GFCCVEGCSA-N 246.310 1.422 0 50 BDAA O[C@H]1CCC[C@@H]1n1ccnc1-c1ncc[nH]1 1875243402 GBORJVFTRXXZNK-IUCAKERBSA-N 218.260 1.359 0 50 BDAA O=Cc1ccc(Cc2ccc(C=O)[nH]2)[nH]1 2518800 JNHUASRLPMYMFD-UHFFFAOYSA-N 202.213 1.559 0 50 BDAA in-vitro CCCOc1ccc([C@H](N)CC(=O)O)cc1 2545690 ZVIBHAHGHDNCML-LLVKDONJSA-N 223.272 1.950 0 50 BDAA in-vitro Nc1cc(-c2ccccc2)nn1CCO 2655778 VWHSJZHUWWEFAC-UHFFFAOYSA-N 203.245 1.125 0 50 BDAA in-vitro C[C@H]1C[C@@H](C(=O)O)CCN1C(=O)c1ccccn1 235599402 DXAYDSPRHCPMBL-UWVGGRQHSA-N 248.282 1.407 0 50 BDAA CNC(=O)c1ccc(Br)cn1 8699973 OHYCXPXWHPWYFX-UHFFFAOYSA-N 215.050 1.204 0 50 BDAA in-vitro CC(C)(C)c1n[nH]cc1CN1C[C@@H](O)C2(CC2)C1 334803823 PDNLSPMSAPKHGL-LLVKDONJSA-N 249.358 1.664 0 50 BDAA COc1nc(C)cc(NCc2nocc2C)n1 1120958264 MJRLCAIGMRSGHK-UHFFFAOYSA-N 234.259 1.702 0 50 BDAA C=CC(=O)N1CCC[C@@H]1c1noc(C)n1 848979776 ZZSXGDAQCUERSH-MRVPVSSYSA-N 207.233 1.228 0 50 BDAA OCCCN1CCc2ccc(F)cc2C1 133911934 QKLBJDJHNCGDTB-UHFFFAOYSA-N 209.264 1.566 0 50 BDAA O=C(CSc1ncn[nH]1)NCc1ccccc1 18115100 ZBSYLOJDGBMFAD-UHFFFAOYSA-N 248.311 1.213 0 50 BDAA CN1CCCC(C)(C)[C@@H]1CNc1cnccn1 408515138 FQQDKVOVTHJTCM-NSHDSACASA-N 234.347 2.009 0 50 BDAA C[C@@H]1CCNC[C@H]1NC(=O)OC(C)(C)C 39093804 SBAAVGHNGCRJNY-RKDXNWHRSA-N 214.309 1.509 0 50 BDAA in-vitro Cc1c(C(=O)N2CC[C@@H](N)C2)oc2ccccc12 237764426 GMJVSIKOAARPTF-SNVBAGLBSA-N 244.294 1.914 0 50 BDAA Cc1[nH]nc(CNc2nccn3cnnc23)c1C 716458790 KQPDQFHIPNFNDE-UHFFFAOYSA-N 243.274 1.076 0 50 BDAA O=C(NC1CCC1)c1c(F)ccc2n[nH]cc12 2325779713 ZBWXVSMPMFUPIS-UHFFFAOYSA-N 233.246 1.984 0 50 BDAA O=Cc1ccc(OCC(=O)N2CCCCC2)cc1 59500 WSOMRIFBTYVLIY-UHFFFAOYSA-N 247.294 1.890 0 50 BDAA CC(=O)N1C(=O)OC[C@@H]1Cc1ccccc1 154519 YMVGXIZVSPMNPD-NSHDSACASA-N 219.240 1.596 0 50 BDAA O=C(NN1CCOCC1)c1ccc(Cl)s1 334731 CLCDWMCWGSUMCA-UHFFFAOYSA-N 246.719 1.379 0 50 BDAA CCOC(=O)Cc1nnc(-c2cccs2)o1 409473 CXFAUOYOGOLTML-UHFFFAOYSA-N 238.268 1.904 0 50 BDAA CCc1cccc(OCCNCCOC)c1 3003115 HBUBBVHKURUDAT-UHFFFAOYSA-N 223.316 1.864 0 50 BDAA CN(c1nnc(N)s1)C1CCCCC1 3913689 VBEHGFJVPHWMIR-UHFFFAOYSA-N 212.322 1.889 0 50 BDAA aggregator COc1ccc(-c2cc(N)[nH]n2)c(OC)c1 4234684 GKDOSTMBUQLZNV-UHFFFAOYSA-N 219.244 1.676 0 50 BDAA c1cc2c(cc1OC1CCNCC1)OCO2 4343329 ARQNAYWIXWXEDR-UHFFFAOYSA-N 221.256 1.546 0 50 BDAA C[C@@H](O)c1cccc(NC(=O)/C=C/C(=O)O)c1 4818928 FXPAPIOUHHIKAX-HQZHTGGTSA-N 235.239 1.319 0 50 BDAA C[C@H](C(=O)O)[C@](C)(C(=O)O)c1ccccc1 4825705 ZVAMSWXABJPVQH-PELKAZGASA-N 222.240 1.750 0 50 BDAA C[C@]1(C(=O)O)Sc2ccccc2NC1=O 6183891 KNYBGIVEDGJSBH-JTQLQIEISA-N 223.253 1.574 0 50 BDAA Nc1cncc(I)c1 6643306 MPHANXLXORNRFF-UHFFFAOYSA-N 220.013 1.268 0 50 BDAA in-vitro C[C@@H]1CC(=O)[C@H]2CCCC[C@H]2S1(=O)=O 103016115 JTTNICREZFUTGU-NQMVMOMDSA-N 216.302 1.321 0 50 BDAA CC(C)(C)OC(=O)NCCC[C@H](N)CC(=O)O 307091012 QLDUAIKSZTULGY-QMMMGPOBSA-N 246.307 1.093 0 50 BDAA COC(=O)CCCCCCC(=O)OC 2039283 LNLCRJXCNQABMV-UHFFFAOYSA-N 202.250 1.673 0 50 BDAA biogenic,in-vitro COC(=O)Cn1cc(C=O)c2cc(OC)ccc21 32919516 SKHXMSODNQWEAR-UHFFFAOYSA-N 247.250 1.635 0 50 BDAA OCC1(NCc2cccc(O)c2)CCC1 157506518 ZJHJWKOJVPTNSN-UHFFFAOYSA-N 207.273 1.397 0 50 BDAA COCc1nc2nccc(-c3cccs3)n2n1 49546961 WPUDZHFLZLUZNX-UHFFFAOYSA-N 246.295 1.999 0 50 BDAA CC[C@@H](C)[C@H]1NC(=O)[C@H](c2ccccc2)NC1=O 227169650 AVNJOSAPWBBPES-JLLWLGSASA-N 246.310 1.388 0 50 BDAA CC(C)[C@H]1CN(C2CCOCC2)C[C@@H]1N 91665386 QKMLZUVHFQFFAA-NEPJUHHUSA-N 212.337 1.081 0 50 BDAA CON(C)C(=O)c1ccc(Br)cn1 61873579 YQUKLNVJRGVRKM-UHFFFAOYSA-N 245.076 1.478 0 50 BDAA in-vitro CCCOC[C@@H]1CCN(CCn2cnnc2)C1 822973949 LVDDHZASNOQAOZ-GFCCVEGCSA-N 238.335 1.027 0 50 BDAA CC1(C)C[C@@H](NC(=O)/C=C/c2ncc[nH]2)CCO1 408522220 FODLMOJZQCVZHI-FSIBCCDJSA-N 249.314 1.497 0 50 BDAA CCC1(C(=O)N[C@@H](C)c2ncon2)CC1 272217450 SPNNWSBLQNRPSV-ZETCQYMHSA-N 209.249 1.437 0 50 BDAA O=C1[C@H]2CCCN2C(=O)N1Cc1cccs1 170686397 XBDJEJMIWDWJGD-SECBINFHSA-N 236.296 1.675 0 50 BDAA Cn1cccc1C(=O)N1C[C@H]2CC[C@H]1[C@@H](CO)C2 585113966 QLXVQDUVJOPIDR-TUAOUCFPSA-N 248.326 1.258 0 50 BDAA CCn1nc2c(c1C(=O)NC)C[C@@H](C)O[C@H]2C 1857529605 KMONLPGCRBGIKX-SFYZADRCSA-N 237.303 1.285 0 50 BDAA NC(=O)CCn1cc(C=O)c2ccccc21 562522 SMKIKNUIBQBQNE-UHFFFAOYSA-N 216.240 1.329 0 50 BDAA in-vitro COC(=O)c1c(Cl)ccc(N)c1F 215586517 KTOYABBZOAPFBS-UHFFFAOYSA-N 203.600 1.848 0 50 BDAA in-vitro C[C@H]1C[C@@H](C(=O)O)CN(C(=O)OC(C)(C)C)C1 114494298 BPUPMHVBVYPFDZ-DTWKUNHWSA-N 243.303 1.964 0 50 BDAA in-vitro Cc1cccnc1CCNC(=O)[C@H]1CCOC1 622646183 SLDMQVYHXLDWFN-NSHDSACASA-N 234.299 1.085 0 50 BDAA COC1CC(Oc2ccc(C(N)=O)c(C)c2)C1 629376711 AJOLVARQMOSJIB-UHFFFAOYSA-N 235.283 1.650 0 50 BDAA CC(C)CNC[C@H](O)COC1CCCC1 8844680 DMOPHZYGCHJAKR-NSHDSACASA-N 215.337 1.552 0 50 BDAA Cc1cc(C(=O)N2CCC[C@@H]2CC(=O)O)co1 129805585 XBCABLQRQJLOPL-SNVBAGLBSA-N 237.255 1.667 0 50 BDAA CCc1nocc1CN(C)Cc1nnc(C)o1 339603263 KPHYELXWESTHDO-UHFFFAOYSA-N 236.275 1.560 0 50 BDAA O=C(OCc1ccccc1)N1CC2=NOC[C@H]2C1 150095738 HDIIBLIJJMGOKC-LLVKDONJSA-N 246.266 1.641 0 50 BDAA in-vitro Cc1c(C(=O)Nc2cc[nH]n2)cnn1CC(C)C 161978103 OYPDVJZNMQWHQP-UHFFFAOYSA-N 247.302 1.823 0 50 BDAA C=CC(=O)N1CCC(c2ncco2)CC1 863970904 ZCEGZTZRNMOXKU-UHFFFAOYSA-N 206.245 1.567 0 50 BDAA O=C(O)c1cc(Cl)cc(C(=O)O)c1 1841397 PLPFTLXIQQYOMW-UHFFFAOYSA-N 200.577 1.736 0 50 BDAA in-vitro C[C@@H](C(=O)NCCC(=O)O)c1cccs1 123630938 WVTBRVGOFLRFJM-SSDOTTSWSA-N 227.285 1.443 0 50 BDAA O=C(O)c1csc(-c2cnccn2)n1 12360654 FVGINDDZLLHQKO-UHFFFAOYSA-N 207.214 1.298 0 50 BDAA in-vitro C=CC(=O)N[C@@H]1CCC[C@H](N2CCCC2=O)C1 1875366656 LCUIXSOXZVDKFS-MNOVXSKESA-N 236.315 1.222 0 50 BDAA C=CC(=O)NCc1ccc([C@H](C)O)c(C)n1 1875374654 BRPYBVFEGKHZMK-VIFPVBQESA-N 220.272 1.246 0 50 BDAA CNC(=O)NCCOc1ccccc1OC 9875613 DLQSWIJLLQJSEG-UHFFFAOYSA-N 224.260 1.003 0 50 BDAA Ic1cc(C2CC2)[nH]n1 40456656 UENBHIUAGUROSO-UHFFFAOYSA-N 234.040 1.892 0 50 BDAA in-vitro Cn1ccnc1[C@H](NC1CCOCC1)C1CC1 183251554 MZSJPQQGOFRIHG-GFCCVEGCSA-N 235.331 1.640 0 50 BDAA CN(C(=O)[C@@]12CCC[C@@H]1CNC2)C1CCCC1 336528153 LZVMGTPVDKVNJI-BXUZGUMPSA-N 236.359 1.777 0 50 BDAA CN1CCC(OC(=O)Cc2ccccc2)CC1 526354 WWZHNPLTYCIJLH-UHFFFAOYSA-N 233.311 1.867 0 50 BDAA Cc1n[nH]c(C)c1CCC(=O)N1C[C@H]2CC[C@H]2C1 2325764177 QXFFRNIMHHYYJM-TXEJJXNPSA-N 247.342 1.828 0 50 BDAA O=C(Nc1cccc2nonc12)C(F)(F)F 284382 XIWLMOMLZWAIGZ-UHFFFAOYSA-N 231.133 1.724 0 50 BDAA O=C(NCCO)c1ccc(Br)cc1 1765878 PUTNMGZYPWHWLJ-UHFFFAOYSA-N 244.088 1.171 0 50 BDAA COc1ccc(-c2ccnc3ncnn23)cc1 2783989 QYNHWMLIOSZMSJ-UHFFFAOYSA-N 226.239 1.800 0 50 BDAA CS(=O)(=O)Nc1cccc2ccc(O)cc12 4761529 CPANFUIQOQQIGG-UHFFFAOYSA-N 237.280 1.917 0 50 BDAA c1ccc(CCNC[C@H]2CCCO2)cc1 10474510 LUZQCJHLCYLRII-CYBMUJFWSA-N 205.301 1.998 0 50 BDAA N[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 20457457 MKVTWSAOPPSXFS-LLVKDONJSA-N 238.718 1.903 0 50 BDAA Cc1n[nH]c(C)c1CCCn1cnnc1 67934502 DARUDUUNWAUJBV-UHFFFAOYSA-N 205.265 1.251 0 50 BDAA COc1cc(C=O)cc(Br)c1O 56430 KLSHZDPXXKAHIJ-UHFFFAOYSA-N 231.045 1.976 0 50 BDAA biogenic,in-vitro O=C1NCCNc2cccc(Br)c21 252480080 BUEUNESCYAZTAT-UHFFFAOYSA-N 241.088 1.604 0 50 BDAA C[C@@H](O)CN1CCN(c2ccccc2)CC1 32013786 ZYRIKIBZFHKUCD-GFCCVEGCSA-N 220.316 1.189 0 50 BDAA FC1(F)CCN(CCc2ccccn2)C1 253420353 RIAKLEKUTAAQBL-UHFFFAOYSA-N 212.243 1.965 0 50 BDAA CO[C@](C)(CNC(=O)[C@H]1CCCO1)C1CC1 239366968 AHBDOZUFGMVACU-ZYHUDNBSSA-N 227.304 1.097 0 50 BDAA COC(=O)[C@@H]1CCC(=O)N(Cc2ccccc2)C1 38418502 JIANYAQFNMZKHH-GFCCVEGCSA-N 247.294 1.598 0 50 BDAA c1cn(Cc2nc(C3CCCC3)no2)nn1 128077555 LXAAPNKAWXXUMP-UHFFFAOYSA-N 219.248 1.367 0 50 BDAA C[C@H](O)Cn1cnc2cc(F)c(F)cc21 128973946 NEQRXIFYCZETDL-LURJTMIESA-N 212.199 1.695 0 50 BDAA Cc1cc(N2CC[C@](O)(C(F)F)C2)ccn1 334796504 BNKSEWUVPAALCL-LLVKDONJSA-N 228.242 1.596 0 50 BDAA Cc1cc(NC(=O)N[C@@H]2C[C@H]3CC[C@@H]2O3)on1 172051564 LQPZUMQTTJALDK-HLTSFMKQSA-N 237.259 1.424 0 50 BDAA C[C@H]1C[C@H](NC(=O)N2CCC=C(F)C2)CO1 335349103 DVVBDFPIOPZVFF-WPRPVWTQSA-N 228.267 1.433 0 50 BDAA CCCn1ccnc1CNC(=O)c1nc(C)c[nH]1 222268373 UCYBKFRSUCBLOF-UHFFFAOYSA-N 247.302 1.255 0 50 BDAA CN(C)[C@@H]1CCN(c2ccnc3cnccc23)C1 338665157 RRQLJAJIABDBNU-LLVKDONJSA-N 242.326 1.770 0 50 BDAA COC[C@H]1CN(c2cnccn2)CC(C)(C)O1 285249337 ZAPYPLNLKIFOPW-SNVBAGLBSA-N 237.303 1.107 0 50 BDAA Cc1cc(C(=O)N[C@H]2C[C@@H]3OCC[C@H]23)cc(C)n1 223603634 ZFVQQDYFFOSVAO-AGIUHOORSA-N 246.310 1.606 0 50 BDAA CCc1nnc(NC(=O)[C@H](C)[C@H](C)N)s1 191988649 QCTPEXURVHLNSM-RITPCOANSA-N 228.321 1.022 0 50 BDAA CC(=O)N1c2ccccc2[C@H]2CNCC[C@@H]21 238062622 VCHMFUOHDGZSMX-YPMHNXCESA-N 216.284 1.499 0 50 BDAA CCN(CCC(=O)O)C(=O)[C@H]1C[C@@H]2C[C@@H]2C1 249830919 PBNYGTOMANKUDV-ILWJIGKKSA-N 225.288 1.356 0 50 BDAA CC(C)C[C@H](C(=O)Nc1nc[nH]n1)n1cccc1 253414112 WNBCFLAOBSAUAL-SNVBAGLBSA-N 247.302 1.832 0 50 BDAA O=C(O)c1cnc2nc(Cl)ccc2c1 257959911 GQTPFDBSQAIPOT-UHFFFAOYSA-N 208.604 1.981 0 50 BDAA OCc1nnn2c1CO[C@H](c1ccc(F)cc1)C2 725236985 PCXSRMWGFHZKKF-LBPRGKRZSA-N 249.245 1.181 0 50 BDAA Cc1cnccc1CN(C)C(=O)c1cncn1C 952987457 DTVBAFHTESIGOW-UHFFFAOYSA-N 244.298 1.396 0 50 BDAA CSCC(=O)N(C)CCN(C)C1CCCC1 952965857 FTALPLUKZGYSQO-UHFFFAOYSA-N 244.404 1.682 0 50 BDAA CC(C)(C)OC(=O)N[C@H]1CC[C@@H](N)CC1 100000552 FEYLUKDSKVSMSZ-KYZUINATSA-N 214.309 1.781 0 50 BDAA in-vitro C[C@@H]1CN(C(=O)[C@@]2(F)CCNC2)c2ccccc21 408519312 UAEQALDQGIHDHN-QMTHXVAHSA-N 248.301 1.838 0 50 BDAA Cc1ccc(CCNc2ncnc3nc[nH]c23)o1 170632782 OWVKYOUSPUPGLU-UHFFFAOYSA-N 243.270 1.909 0 50 BDAA c1c(C2CC2)n[nH]c1N1CCN(CC2CC2)CC1 189649227 RAPSFHQGXINNGL-UHFFFAOYSA-N 246.358 1.819 0 50 BDAA COc1cc(Br)c(N)cc1O 575722027 DEDIRVGKGJMROH-UHFFFAOYSA-N 218.050 1.746 0 50 BDAA C=CC(=O)NC[C@@H]1CCC2(CCCC2)O1 709330666 IKMULOFHPPQVRZ-JTQLQIEISA-N 209.289 1.780 0 50 BDAA Cc1cnc(N[C@H]2C[C@@H](c3ncc[nH]3)C2)nc1 1776006475 WKPUDRJZYMHHHJ-AOOOYVTPSA-N 229.287 1.866 0 50 BDAA Cc1cccc(NC(=O)CC(=O)NC2CCC2)c1 1506427752 ZZSRDBJFAHRXDI-UHFFFAOYSA-N 246.310 1.992 0 50 BDAA CCOC(=O)[C@@H]1CCCC[C@H]1C(=O)OCC 4557453 ZTUZDYWYNQDJKR-NXEZZACHSA-N 228.288 1.919 0 50 BDAA in-vitro O=C(Nc1nc[nH]n1)c1ccccc1F 5731299 NIHIHUPLQISLLX-UHFFFAOYSA-N 206.180 1.196 0 50 BDAA O=C(O)c1csc(-c2ccccn2)n1 11760869 KJHHLEKGRGFSQH-UHFFFAOYSA-N 206.226 1.903 0 50 BDAA in-vitro NCCN1CCC(c2ccccc2)CC1 23116709 BFKSDLKIKGGPJK-UHFFFAOYSA-N 204.317 1.825 0 50 BDAA in-vitro Cc1cccc(NC(=O)[C@@H]2CCC(=O)N2)c1C 12404703 HCVOBDUJPSQGKD-NSHDSACASA-N 232.283 1.521 0 50 BDAA in-vitro CC(C)c1nnc2ccc(C(=O)O)cn12 34924971 HPWZAVFUAMIBIS-UHFFFAOYSA-N 205.217 1.551 0 50 BDAA in-vitro C=CC(=O)N(C)[C@@H]1CCN(CC)[C@@H](C)C1 952888355 VXAIHIPQUQLGFM-WDEREUQCSA-N 210.321 1.504 0 50 BDAA C=CC(=O)N[C@@H](C)CCc1ccncc1 1875368029 JRHFBKYOORGCMY-JTQLQIEISA-N 204.273 1.705 0 50 BDAA C=CC(=O)N1CCN(c2cccs2)C(=O)C1 888098935 XZHAXWCCQLWCCJ-UHFFFAOYSA-N 236.296 1.109 0 50 BDAA Cn1ncc2c1C[C@@H](C(=O)O)[C@@H](C(F)(F)F)N2 1772718099 SNJRXZVRNBGZCC-FBCQKBJTSA-N 249.192 1.020 0 50 BDAA C=CC(=O)NC[C@@H]1CC[C@]2(CCCOC2)O1 1775997816 RSMZYSIMSSHBKM-JQWIXIFHSA-N 225.288 1.017 0 50 BDAA COc1nccnc1-c1cccc2c1CCNC2 71753052 ZKEOGGOWHWUXRQ-UHFFFAOYSA-N 241.294 1.798 0 50 BDAA OC[C@H]1COCCN(c2nc3ccccc3o2)C1 77297739 NBIBQXVPTZKRND-JTQLQIEISA-N 248.282 1.273 0 50 BDAA Cc1nc([C@@H]2CCCCN2Cc2cnc[nH]2)n[nH]1 338326164 MFBGCCSEHXQAJE-NSHDSACASA-N 246.318 1.563 0 50 BDAA O=C(O)c1cc(NC(=O)[C@@H]2C[C@@H]3C[C@@H]3C2)ccn1 695818604 QXUNMOMFFARYLF-BRPSZJMVSA-N 246.266 1.764 0 50 BDAA Cc1cc(C(=O)NCc2n[nH]c(C)c2C)ncn1 1331091237 IRVRSMSAOSKFBR-UHFFFAOYSA-N 245.286 1.055 0 50 BDAA Cc1ccnc(NCC2(n3cccn3)CC2)n1 1338115678 OHKWODOTINDJIS-UHFFFAOYSA-N 229.287 1.583 0 50 BDAA O=C(O)c1cc(Br)c(O)cc1O 56594 ZRBCISXJLHZOMS-UHFFFAOYSA-N 233.017 1.559 0 50 BDAA in-vitro CC1(C)CNC(=O)c2sc(N)nc2C1 261915 KRPZAWRISMXVDQ-UHFFFAOYSA-N 211.290 1.037 0 50 BDAA in-vitro COc1ccc2c(c1)C(=O)CC[C@@H](C(=O)O)C2 401220 SGNQYNKSGSSVLP-SECBINFHSA-N 234.251 1.915 0 50 BDAA O=C1CCC[C@@H]2[C@@H]3CCCN4CCC[C@H](CN12)[C@H]34 4023974 ZSBXGIUJOOQZMP-QVHKTLOISA-N 248.370 1.872 0 50 BDAA biogenic,in-vitro CCOc1ccccc1CNCCOC 4700205 VCASLGJOPBKMLL-UHFFFAOYSA-N 209.289 1.821 0 50 BDAA COC(=O)/C=C(\C)NC(=O)c1ccc(F)cc1 4738278 ICSKHOAUBCCXPR-BQYQJAHWSA-N 237.230 1.632 0 50 BDAA Cc1ncc(S(=O)(=O)c2ccccc2)c(C)n1 57530736 VIYSLMMRPMBSNI-UHFFFAOYSA-N 248.307 1.926 0 50 BDAA C[C@H]1C[C@H]1c1nc(Cc2ccon2)no1 225595494 SVICDIXFJRILMZ-POYBYMJQSA-N 205.217 1.772 0 50 BDAA OCCO[C@@H]1CC[C@H](O)[C@H]2CCCC[C@@H]21 100811806 KJPLKCWVWHHLOA-FIQHERPVSA-N 214.305 1.325 0 50 BDAA C/C(O)=C1\N=C(c2ccccc2)OC1=O 101922345 OZORIGJYEQJZCR-VQHVLOKHSA-N 203.197 1.780 0 50 BDAA CC(=O)CN1C2=NCCCN2c2ccccc21 100616641 HKPUHVMJYBKFCE-UHFFFAOYSA-N 229.283 1.662 0 50 BDAA CC(C)(C)OC(=O)N1CCC(=CCO)CC1 26896152 ZNAVZFXRZLNPFW-UHFFFAOYSA-N 227.304 1.936 0 50 BDAA COc1ccc(C2=NNC(=O)[C@H](C)C2)cc1 115999861 WPGTXAJTKROBOB-MRVPVSSYSA-N 218.256 1.555 0 50 BDAA Cc1ccc(C(=O)NCCN(C)C)cc1 5543580 USQYCMFPLFGORN-UHFFFAOYSA-N 206.289 1.286 0 50 BDAA CCCc1nnc(S)n1C[C@H]1CCCO1 5855394 LDICNPCDWFAHPV-MRVPVSSYSA-N 227.333 1.698 0 50 BDAA c1ccc(CCNCCCN2CCOCC2)cc1 20081829 HZVBMMNTQWDKJU-UHFFFAOYSA-N 248.370 1.541 0 50 BDAA O=S(=O)(Nc1cnccn1)c1ccccc1 1595982 KAPFAVLCJMCLFV-UHFFFAOYSA-N 235.268 1.277 0 50 BDAA O=C(O)c1ccn2c(Br)cnc2c1 72265936 NBXDWHKFUACMKB-UHFFFAOYSA-N 241.044 1.795 0 50 BDAA COCc1cc(Cl)nc(SC)n1 76536109 RWBYNJVGRHNTJB-UHFFFAOYSA-N 204.682 1.998 0 50 BDAA Cn1cccc1CN1CCCO[C@H](CF)C1 335640843 AZSALESWBDYPBD-GFCCVEGCSA-N 226.295 1.586 0 50 BDAA COCc1noc([C@@H]2CCO[C@@H]2C(C)C)n1 332406293 XWHGGOOSDAGQRL-PSASIEDQSA-N 226.276 1.745 0 50 BDAA COC(=O)CN(C)c1nccc(C2CCCC2)n1 71746070 FZCVFJOFWWPGRR-UHFFFAOYSA-N 249.314 1.743 0 50 BDAA CCC1CN(c2ncnc3[nH]ccc23)C1 334580486 YMRCGKFWEXAQQW-UHFFFAOYSA-N 202.261 1.804 0 50 BDAA CCOC(=O)CCN(C)C(=O)OCC 44473981 LMUDLEXRPQWLER-UHFFFAOYSA-N 203.238 1.028 0 50 BDAA COc1cc(Br)cc(OCCN)c1 84558209 AJJUOUCZINABFT-UHFFFAOYSA-N 246.104 1.795 0 50 BDAA O=C(C[C@H]1CCCNCC1)N1CCCC1 238853793 LCVZDXWQCIJGNN-NSHDSACASA-N 210.321 1.389 0 50 BDAA C[C@H]1[C@H](C)CCC[C@H]1N1CNC(=S)NC1 239347361 MTYRAVRZCHGACG-KXUCPTDWSA-N 227.377 1.506 0 50 BDAA Cc1cc(C)c2c(NC(C)(C)CO)ncnc2n1 95354483 OOAUMTZERKGCNN-UHFFFAOYSA-N 246.314 1.824 0 50 BDAA O[C@@H]1CCN(Cc2cncn2C2CCCCC2)C1 244774010 PMKURNMEIBWRAG-CQSZACIVSA-N 249.358 1.955 0 50 BDAA O=C([C@H]1CC[C@H](O)CC1)N1C[C@H]2CC[C@H](C2)C1 584891373 QBBMOLLIISGIFP-WNGYAQOMSA-N 237.343 1.796 0 50 BDAA CC(C)(C)OC(=O)N1CCC[C@@]12CCNC2 43220735 LZBANXJWOBNBLH-LBPRGKRZSA-N 226.320 1.749 0 50 BDAA in-vitro C=CC(=O)Nc1cccc(C(=O)N(C)CC)c1 1335330983 KOLMLGVKYKQHHI-UHFFFAOYSA-N 232.283 1.903 0 50 BDAA COc1cncc(NC(=O)[C@@H]2C[C@H](N)[C@H]3C[C@H]32)c1 1344398160 CTTGXIJYXQEOMF-KXNHARMFSA-N 247.298 1.012 0 50 BDAA CC(C)[C@H]1CN(c2cnccn2)C[C@@H]1N(C)C 1565525943 NRUGLEGQVWFZDX-NEPJUHHUSA-N 234.347 1.499 0 50 BDAA COC(=O)c1cc(C(=O)C2CCC2)c[nH]1 1772717193 FXHNFRQGTGUHMT-UHFFFAOYSA-N 207.229 1.784 0 50 BDAA COC(CNC(=O)[C@H](C)c1ccccc1)OC 217632314 CUPMJUUHJZDQAP-SNVBAGLBSA-N 237.299 1.525 0 50 BDAA C=CC(=O)N1CCOC[C@H]1CC(F)F 820436666 FZPXQJDKRSUPES-SSDOTTSWSA-N 205.204 1.055 0 50 BDAA NS(=O)(=O)c1c(Cl)cccc1Cl 2506750 RAJHEZQFXIHNNL-UHFFFAOYSA-N 226.084 1.641 0 50 BDAA in-vitro C[C@H]1CC2(CCC2)CN1C(=O)[C@](C)(O)C1CC1 334395576 BUGGTFRYNXGGON-GXFFZTMASA-N 237.343 1.939 0 50 BDAA CC[C@H](CO)NC(=O)N[C@@H]1CCC[C@H]1SC 252677880 ALYFOSXQXFIXJX-OPRDCNLKSA-N 246.376 1.341 0 50 BDAA C=C=CCNS(=O)(=O)C[C@H]1CCO[C@@H](C)C1 1616037097 BUMMWQRSKAMZKR-QWRGUYRKSA-N 245.344 1.062 0 50 BDAA CN1C[C@H](C(F)(F)F)SC1=S 5319816 GHMBMCPWLFNQKG-GSVOUGTGSA-N 201.238 1.881 0 50 BDAA O=C1[C@H]2CC=CC[C@H]2C(=O)N1C[C@H]1CCCO1 12341616 QHPIEADHRQVPCV-MXWKQRLJSA-N 235.283 1.117 0 50 BDAA COc1cc(OC)cc([C@]2(F)CCNC2)c1 163332791 VDOORMXVSYACQL-LBPRGKRZSA-N 225.263 1.862 0 50 BDAA CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)O 2539205 IMUSLIHRIYOHEV-ZETCQYMHSA-N 249.332 1.717 0 50 BDAA in-vitro N=[S@]1(=O)CCN[C@H](c2ccccc2)C1 1857783686 QMBRJYADTBMOBS-HZMBPMFUSA-N 210.302 1.378 0 50 BDAA OCC12CNCC(c3ccccc3)(C1)C2 1857783578 ZJCYNAZJTBTTKJ-UHFFFAOYSA-N 203.285 1.300 0 50 BDAA CC(C)CC[C@@H]1NC(=O)[C@@H](C(C)(C)C)NC1=O 1875319932 YZTSLAQFTADVFY-UWVGGRQHSA-N 240.347 1.452 0 50 BDAA C=CC(=O)Nc1nnnn1-c1c(C)cccc1C 1775997489 LCRRIVVXURDCJN-UHFFFAOYSA-N 243.270 1.404 0 50 BDAA COCc1ccccc1C(=O)N(C)[C@@H]1CCNC1 179070197 ZVQSPOOELNVQPR-GFCCVEGCSA-N 248.326 1.267 0 50 BDAA FC(F)(F)C1CC(NCc2ncc[nH]2)C1 308931902 MMBVCWJNWUJILZ-UHFFFAOYSA-N 219.210 1.840 0 50 BDAA CON(C)CCN[C@@H](C)Cc1ccccc1F 850478437 BCKSZCNRYKNUNN-NSHDSACASA-N 240.322 1.840 0 50 BDAA C[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1CN 215740118 BWXDXUVIZLNSHM-IUCAKERBSA-N 214.309 1.448 0 50 BDAA COc1ccc([C@@H](N)CC(=O)O)cc1OC 31180 FGCXSFRGPCUBPW-QMMMGPOBSA-N 225.244 1.178 0 50 BDAA biogenic,in-vitro NC(=S)c1ccc(C2OCCO2)cc1 125403 HIAHUZPFVWVKOR-UHFFFAOYSA-N 209.270 1.366 0 50 BDAA in-vitro O=S(=O)(O)c1cc(Cl)cc(Cl)c1O 1555814 LWKJNIMGNUTZOO-UHFFFAOYSA-N 243.067 1.946 0 50 BDAA in-vitro O=C1Nc2ccc(Br)cc2C1=O 2041212 MBVCESWADCIXJN-UHFFFAOYSA-N 226.029 1.584 0 50 BDAA biogenic,in-vitro CCOc1cc(CNC)ccc1OCCO 2863707 DSGCZEPFXJFAFI-UHFFFAOYSA-N 225.288 1.176 0 50 BDAA C[C@@H](O)CNCCCOc1ccccc1F 2881464 UYJPZHWSGCRPKJ-SNVBAGLBSA-N 227.279 1.565 0 50 BDAA CNS(=O)(=O)c1ccc(Cl)cc1Cl 3321979 NEJJNIZSIHRFDA-UHFFFAOYSA-N 240.111 1.902 0 50 BDAA CCCn1c(SCC(N)=O)nnc1C(C)C 410507 RIBOTIKGZOGSNT-UHFFFAOYSA-N 242.348 1.389 0 50 BDAA C[C@H]1CN(CC2CC(F)(F)C2)CCC1=O 307253127 UPSXTTOCAKBQAY-QMMMGPOBSA-N 217.259 1.943 0 50 BDAA Cc1nsc(NC(=O)NC2CCOCC2)n1 55575832 NOMCIPGLUYVGST-UHFFFAOYSA-N 242.304 1.147 0 50 BDAA COCCNC[C@](C)(O)c1ccccc1 52097096 FPRYDCSAKUEEMX-LBPRGKRZSA-N 209.289 1.130 0 50 BDAA O=C(O)c1occc(=O)c1OCc1ccccc1 113083939 KJSJBKBZMGSIPT-UHFFFAOYSA-N 246.218 1.917 0 50 BDAA CC(=O)NCC1=CCCN(CCn2cccc2)C1 65490151 HKUBOYQGUHTYIL-UHFFFAOYSA-N 247.342 1.256 0 50 BDAA COc1ccc(-c2cc(C(N)=O)ccn2)cn1 67834042 YAZKRRQRVGMTHW-UHFFFAOYSA-N 229.239 1.251 0 50 BDAA O=C(O)[C@@H]1CC(=O)N(CCNc2ccccc2)C1 65505373 SJQNUSPCMPKFNZ-SNVBAGLBSA-N 248.282 1.032 0 50 BDAA CCOC(=O)c1cn2c3c(cccc3c1=O)CC2 1459497 BLGSONWLDFELFH-UHFFFAOYSA-N 243.262 1.734 0 50 BDAA C/C(=C\C(=O)N1C[C@@H](C)OC[C@@H]1C)C1CC1 229301513 ZUEXESBBLNNQNI-MXJKNTAJSA-N 223.316 1.979 0 50 BDAA CC(C)N(CC(=N)O)C[C@H]1CCCN1C 328599670 SUGSVKWGXYRJGW-SNVBAGLBSA-N 213.325 1.326 0 50 BDAA N#Cc1ccc(C(=O)OC[C@@H]2CCCO2)[nH]1 152786717 UAHYRIGSZVMNNE-VIFPVBQESA-N 220.228 1.222 0 50 BDAA CC(C)(C)OC(=O)NCC1CC(O)C1 39091375 PXNMQSMWUFXYNE-UHFFFAOYSA-N 201.266 1.282 0 50 BDAA CN1C[C@@H]2CCCN(CCc3ccncc3)[C@@H]2C1 335112100 RKBCSSBOPOUXGC-LSDHHAIUSA-N 245.370 1.650 0 50 BDAA CC(C)(C)OC(=O)N[C@@H]1CCC[C@H](N)C1 39093823 OBSACSBMTRJNPH-DTWKUNHWSA-N 214.309 1.781 0 50 BDAA in-vitro Cc1ccc(NC(=O)[C@H](C)C(=O)O)c(O)c1 263546097 HAMHONNVCQJARM-ZETCQYMHSA-N 223.228 1.360 0 50 BDAA CC(C)c1ncc(CN2CC[C@H](CN)C2)cn1 426715843 IILVSFNCGONCGX-LLVKDONJSA-N 234.347 1.381 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@H]2C(=O)OC[C@H]2C1 95644303 GOGIONPWBODBEY-RKDXNWHRSA-N 241.287 1.416 0 50 BDAA Cc1cnn([C@@H](C)CNC(=O)c2cc[nH]c2C)c1 534652976 HRMZJXWCABMPKZ-JTQLQIEISA-N 246.314 1.819 0 50 BDAA O=c1[nH]ncc2ncc(Br)cc12 148845320 LGHVAGHSOUECML-UHFFFAOYSA-N 226.033 1.081 0 50 BDAA Nc1ccc(-c2cnc(C(=O)O)nc2)cc1 675069278 DWQJCDYYDZLWBS-UHFFFAOYSA-N 215.212 1.424 0 50 BDAA C=CC(=O)NCC[C@H]1CC[C@H](C(F)(F)F)O1 1335867620 WBQNMQRHIOCXFH-HTQZYQBOSA-N 237.221 1.789 0 50 BDAA CCN(C)[C@@H](C)CC(=O)NCc1cccnc1 952872807 UBVJEILJZBSOMX-NSHDSACASA-N 235.331 1.428 0 50 BDAA COC(=O)[C@]1(C)CCc2ccccc2C1=O 71372455 FNKMQHVHFCYAFM-CYBMUJFWSA-N 218.252 1.995 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CC[C@]2(CCC2=O)C1 72267033 YSPQZAVVKDORTB-GFCCVEGCSA-N 225.288 1.977 0 50 BDAA in-vitro Cc1ccc(CN2C(=O)N[C@H](C)[C@H](C)C2=O)o1 1615546981 QYUIISLLXYZRNE-DTWKUNHWSA-N 236.271 1.664 0 50 BDAA C=CC(=O)N1CCCC[C@@H]1Cn1cccn1 1616033990 UHVBQUMHCLFDDU-LLVKDONJSA-N 219.288 1.450 0 50 BDAA CN(CC[C@@H]1COCCO1)Cc1cccnc1 1775982755 OTMIODUPZRVFKO-CYBMUJFWSA-N 236.315 1.319 0 50 BDAA CCN(C[C@@H]1CCOC1)c1nnnn1C(C)C 1119714532 CYWSGWCXANZVEK-JTQLQIEISA-N 239.323 1.117 0 50 BDAA Cc1nc[nH]c1-c1nccn1[C@H]1CCOC1 1857718032 KOHVSNPZTFZAMD-VIFPVBQESA-N 218.260 1.543 0 50 BDAA Nc1ncc(C(=O)O)c(-c2ccccc2)n1 1724223 QYMSHUCTVIQCSI-UHFFFAOYSA-N 215.212 1.424 0 50 BDAA in-vitro COc1cnc(C=O)c(Br)c1 213084166 ZDCQVGSEFVCLFH-UHFFFAOYSA-N 216.034 1.665 0 50 BDAA C[C@H]1CCC[C@H](CCNC(=O)NC[C@@H](C)O)C1 225497461 GIBHGMCVUNONLI-QJPTWQEYSA-N 242.363 1.883 0 50 BDAA O=C(NCC(F)F)N[C@H]1CCCSC1 334661206 KXTDXMAQRBKNFW-LURJTMIESA-N 224.276 1.446 0 50 BDAA CCOC(=O)CNc1ccccc1C(=O)O 19094215 UKLKZJFDONNOCV-UHFFFAOYSA-N 223.228 1.360 0 50 BDAA in-vitro Cc1nnc(CN[C@H]2CCC[C@@]2(C)CO)s1 381366693 GZNIOPFRBXLYME-ONGXEEELSA-N 241.360 1.487 0 50 BDAA OCCNCc1ccccc1Br 34937268 GOTOOAFMQJAGTN-UHFFFAOYSA-N 230.105 1.531 0 50 BDAA in-vitro O=c1[nH]cnc2c1cnn2-c1ccc(Cl)cc1 11919320 MHFVAIHAHMEWHA-UHFFFAOYSA-N 246.657 1.762 0 50 BDAA CC[C@H](Oc1ccc(C=O)cc1)C(=O)O 19887774 NDEBXGQJHIQFSU-JTQLQIEISA-N 208.213 1.741 0 50 BDAA C=CC(=O)N1CCC2(CC1)C[C@H]2CN1CCCC1 888098784 OTVARSQUGVISIV-ZDUSSCGKSA-N 248.370 1.897 0 50 BDAA CN(Cc1nc(C2CC2)no1)Cc1nccn1C 65372171 FPGJNKVTMUUMII-UHFFFAOYSA-N 247.302 1.313 0 50 BDAA O=C(O)[C@@H](c1ccccc1F)n1cccn1 2325712093 IYPYKNWZDHUOPZ-SNVBAGLBSA-N 220.203 1.696 0 50 BDAA Cc1ccc(C(=O)Nc2ncccn2)o1 168716 PEZRBCVPQTXTDH-UHFFFAOYSA-N 203.201 1.630 0 50 BDAA COC(=O)C1=Cc2cc(OC)ccc2OC1 1391448 VRHDLAUULLXIQN-UHFFFAOYSA-N 220.224 1.644 0 50 BDAA COc1ccc(OC2CCNCC2)cc1 2513136 HRMYEAQYLDCUGG-UHFFFAOYSA-N 207.273 1.826 0 50 BDAA in-vitro CCC[C@H](NC(=O)c1ccco1)C(=O)O 2489419 PUKFQEGGUFUFMY-ZETCQYMHSA-N 211.217 1.263 0 50 BDAA Cc1cc(C(F)(F)F)nn1[C@H](C)C(=O)O 2549544 CJXYLBTXKQWNPH-RXMQYKEDSA-N 222.166 1.856 0 50 BDAA Cc1ccc(C(=O)NCCCn2ccnc2)o1 2741761 JABSJPAJNBVKPZ-UHFFFAOYSA-N 233.271 1.605 0 50 BDAA CCOC(=O)[C@H](Cc1ccccc1)NC(C)=O 4787335 YIVZYFDBEPMPNL-LBPRGKRZSA-N 235.283 1.297 0 50 BDAA biogenic COCc1n[nH]c(N)c1-c1ccccc1 6690919 REIKKMUTPQYVNL-UHFFFAOYSA-N 203.245 1.805 0 50 BDAA Cc1cc(C)c2[nH]c(CC(=O)O)nc2c1 6300281 IHVAWDKGYTYBBR-UHFFFAOYSA-N 204.229 1.807 0 50 BDAA O=C([C@@H]1C[C@H]2CC[C@H]1C2)N1CCSCC1 225184743 YFPSKMQJPKUJQE-GARJFASQSA-N 225.357 1.998 0 50 BDAA CN(C)[C@H]1CCCN(C(=O)[C@@H]2CCCO2)CC1 225448934 CVRRCKSRMNPDFG-RYUDHWBXSA-N 240.347 1.108 0 50 BDAA CCNC(=O)c1c(C)c2ccccc2[nH]c1=O 170624560 IXVQQVJALCRCFT-UHFFFAOYSA-N 230.267 1.586 0 50 BDAA C[C@H]1CN(C(=O)OC(C)(C)C)[C@@H]1C(=O)O 117620252 CWCHGLNUHDOFHF-BQBZGAKWSA-N 215.249 1.326 0 50 BDAA Nc1ccc(-n2ccnc2-c2ccccn2)cn1 65383380 PHGCBNSDMZVYAZ-UHFFFAOYSA-N 237.266 1.912 0 50 BDAA Nn1c(-c2ccc3c(c2)OCO3)n[nH]c1=S 20588182 CGGURDJNAHFULQ-UHFFFAOYSA-N 236.256 1.050 0 50 BDAA O=C(O)c1cnc(-c2ccc(F)cc2)[nH]c1=O 20135969 BQTLNACROYQVRJ-UHFFFAOYSA-N 234.186 1.274 0 50 BDAA COC(=O)c1[nH]c2ccc(F)cc2c1C=O 527878 RFUMCHQBRAGPMS-UHFFFAOYSA-N 221.187 1.906 0 50 BDAA in-vitro COc1ccc(CO)cc1Br 2386146 QOUYJSKYVZRGCV-UHFFFAOYSA-N 217.062 1.950 0 50 BDAA biogenic,in-vitro COc1cc(C(F)(F)F)ccc1C(N)=O 2528361 IRRWUEIEUKDLDB-UHFFFAOYSA-N 219.162 1.813 0 50 BDAA C[C@@H](NC(=S)NCCO)c1ccccc1 2756209 PRRKOJVSCMDXRL-SECBINFHSA-N 224.329 1.204 0 50 BDAA C1=C[C@@H](Cc2nc(-c3cnn[nH]3)no2)CC1 820385702 JQVDRIHCGBFETR-SSDOTTSWSA-N 217.232 1.363 0 50 BDAA CC(C)c1nccc(N2CCC[C@H]2C(N)=O)n1 171986780 WEQSDCCYVCVVHA-VIFPVBQESA-N 234.303 1.054 0 50 BDAA C[C@@H]1CN(CC2CCC(F)(F)CC2)CC(=O)N1 334785807 BJZISHPECNBBPG-SECBINFHSA-N 246.301 1.632 0 50 BDAA C[C@@]1(CNC(=O)[C@H]2CC2(F)F)CCOC1 334751428 RDUZCUWAYZUSSB-APPZFPTMSA-N 219.231 1.184 0 50 BDAA COC(=O)[C@@H](C)NCc1cc(O)cc(F)c1 159596695 AWPVUGQWDHKXAL-SSDOTTSWSA-N 227.235 1.182 0 50 BDAA Cc1ccc(C(=O)N(C)[C@H](C)CO)c(F)c1 159028903 UDGLEUDLEHQGEG-SECBINFHSA-N 225.263 1.587 0 50 BDAA Fc1cccnc1N1CCO[C@@H](C2CC2)C1 336546154 CFXNWVSUCUFGEB-LLVKDONJSA-N 222.263 1.836 0 50 BDAA Cn1nccc1-c1ccc(Cn2ccnc2)cn1 426538483 XFBBKBDGDAPCLE-UHFFFAOYSA-N 239.282 1.727 0 50 BDAA Cc1nc(CN2C[C@H](C3CC3)[C@@H](N)C2)n(C)c1C 91445036 WPIWCAMYGSJKRH-OLZOCXBDSA-N 248.374 1.206 0 50 BDAA CCC[C@@H](NC(=O)OC(C)(C)C)C(=O)OC 97756788 LOBMIUJJHTZBOT-MRVPVSSYSA-N 231.292 1.853 0 50 BDAA O=C([C@@H]1CCCOC1)N1C[C@@H]2[C@H]3CC[C@@H](C3)[C@H]21 245344027 WYWZXCZRUARELI-KIJLLGNVSA-N 235.327 1.670 0 50 BDAA CC[C@H](C)c1nnc2n1CC[C@@H](C(=O)OC)C2 601043901 DPLYPMKSWCKORR-DTWKUNHWSA-N 237.303 1.527 0 50 BDAA COC(=O)c1c(N)cc(Br)cc1F 261508292 RBMIFLUDJHVUDS-UHFFFAOYSA-N 248.051 1.957 0 50 BDAA N[C@@]12C[C@H]1CN(C(=O)OCc1ccccc1)C2 575440830 JUVCIMRPEDATGP-WCQYABFASA-N 232.283 1.356 0 50 BDAA N[C@]12C[C@H]1CN(C(=O)OCc1ccccc1)C2 575440828 JUVCIMRPEDATGP-AAEUAGOBSA-N 232.283 1.356 0 50 BDAA CCN1CCCC[C@@H]1CNc1nccc(N)n1 823113258 ZALAPQRVXCVXAO-SNVBAGLBSA-N 235.335 1.345 0 50 BDAA CCOC(=O)c1cc(C(F)(F)F)nn1C 72209482 DBOBQRXSUWUSEH-UHFFFAOYSA-N 222.166 1.616 0 50 BDAA in-vitro CCn1cc(NC2CCC(N)CC2)cn1 86726448 VALZDVFWJGYNBX-UHFFFAOYSA-N 208.309 1.585 0 50 BDAA COC(=O)c1cc(Cl)n2nc(C)cc2n1 216181931 MKIYOGTXOPCPET-UHFFFAOYSA-N 225.635 1.478 0 50 BDAA Cc1nccnc1[C@H](C)N[C@@H]1CCCC[C@H]1O 275726527 OHZXXGFIWHUQLY-QJPTWQEYSA-N 235.331 1.739 0 50 BDAA CC(C)C[C@]1(CO)CCCN1Cc1cc[nH]n1 188036289 VFLKSEIXNVVQNI-ZDUSSCGKSA-N 237.347 1.783 0 50 BDAA CC(C)(C)[C@@H](NCc1ccco1)C(N)=O 195573558 YLXFPDBJRAEEDN-VIFPVBQESA-N 210.277 1.269 0 50 BDAA c1ccc2c(c1)NC1(CCCC1)n1nnnc1-2 1614423235 RXLORODYAVZTLJ-UHFFFAOYSA-N 227.271 1.992 0 50 BDAA Cc1cc(NC(=O)c2cncnc2C2CC2)no1 1338124910 LTJGEXFORRHZLR-UHFFFAOYSA-N 244.254 1.903 0 50 BDAA COc1cc(O)c(C=O)cc1Br 332717 OHSSWZLKWHLYFP-UHFFFAOYSA-N 231.045 1.976 0 50 BDAA in-vitro Cc1nccc(N[C@H]2COC3(CCNCC3)C2)n1 1704308825 LNZXSTFQPVRKHI-LLVKDONJSA-N 248.330 1.108 0 50 BDAA CCc1ccc(N2C(=O)CCC2=O)cc1 4484356 KMLYSUSELYDIOD-UHFFFAOYSA-N 203.241 1.902 0 50 BDAA CO[C@@H]1CC[C@@H](Nc2ncnc(N)c2Cl)C1 234909573 XBGLPEREQOROIA-RNFRBKRXSA-N 242.710 1.692 0 50 BDAA Cc1cc[nH]c1C(=O)N[C@H]1CC[C@@H](F)C1 335740854 PTGZIHFGXRNWSI-BDAKNGLRSA-N 210.252 1.944 0 50 BDAA CC(C)Cc1c[nH][nH]c1=NC(=O)C1CC1 1875312533 NQLXRZCVRHXFJS-UHFFFAOYSA-N 207.277 1.379 0 50 BDAA O=C(O)[C@H]1CCC[C@H](c2ccccc2)N1 35630229 XMXVAHHWCXAWGE-GHMZBOCLSA-N 205.257 1.954 0 50 BDAA in-vitro O=C1NC2(CCCCC2)NC2=C1CCC2 19908890 DHWUCXMIWCRSLV-UHFFFAOYSA-N 206.289 1.804 0 50 BDAA O=C(O)c1cccc(I)c1 167226 KVBWBCRPWVKFQT-UHFFFAOYSA-N 248.019 1.989 0 50 BDAA in-vitro O=C(O)c1ccc(Nc2ncccn2)cc1 14988641 ZBDXNIXEOKDJKQ-UHFFFAOYSA-N 215.212 1.918 0 50 BDAA in-vitro CN(CCO)c1ccc(C(F)(F)F)cn1 20638910 MWPUTBJVTVIBBV-UHFFFAOYSA-N 220.194 1.529 0 50 BDAA O=C(CCc1ccco1)N1CCCc2nn[nH]c21 1875258594 MPFCMBYQCDXJHW-UHFFFAOYSA-N 246.270 1.310 0 50 BDAA CCCONC(=O)[C@H]1c2c[nH]nc2CC[C@H]1C 880419796 QHXHFNFNBFXNAD-LDYMZIIASA-N 237.303 1.533 0 50 BDAA C=CC(=O)NC[C@H](O)[C@@H](C)c1ccccc1 1776003140 BLKYAWYCKFGHAO-JQWIXIFHSA-N 219.284 1.453 0 50 BDAA C[C@H]1[C@H](C)CCN1C(=O)[C@H](CN)c1ccccc1 269222950 BUXCMGQFLAVFFM-MBNYWOFBSA-N 246.354 1.986 0 50 BDAA CC(C)CNC(=O)[C@@H](C)N(C)CC1(C)COC1 625795532 YQVXYNQYQZKYEV-LLVKDONJSA-N 242.363 1.115 0 50 BDAA O=Cc1nc(Br)c2ccccn12 212618397 HFRXJPRDXAISOS-UHFFFAOYSA-N 225.045 1.909 0 50 BDAA O=C(O[C@H]1CCN(c2ccccn2)C1)C1CC1 2325784059 XQRPCDUTIVLNFX-NSHDSACASA-N 232.283 1.614 0 50 BDAA NNC(=S)Nc1cccc(C(F)(F)F)c1 167746 KDDAUQBQXBHUPJ-UHFFFAOYSA-N 235.234 1.866 0 50 BDAA CC(C)C(=O)Nc1ccc(O)cc1C(=O)O 187389 FTNATMNMRPCXJP-UHFFFAOYSA-N 223.228 1.685 0 50 BDAA biogenic COC(=O)c1csc2snnc12 385903 FMCBCIKSEQJAGA-UHFFFAOYSA-N 200.244 1.539 0 50 BDAA in-vitro O=C(O)[C@@H]1CCCN(C(=O)C2CCCCC2)C1 414445 HJDFYTDQOVVXPO-LLVKDONJSA-N 239.315 1.890 0 50 BDAA CN(C)C(=O)Nc1ccc2c(c1)nnn2C 470257 XEXPUUPMJLSKGI-UHFFFAOYSA-N 219.248 1.062 0 50 BDAA NCCCN1CCN(c2ccccc2)CC1 1604123 KNLCRNWJXCLJHQ-UHFFFAOYSA-N 219.332 1.157 0 50 BDAA in-vitro NC(=O)SCC(=O)Nc1cccc(O)c1 1729543 GYOOMWUZGBLRQF-UHFFFAOYSA-N 226.257 1.143 0 50 BDAA O=C1C(c2ccccn2)=[N+]([O-])c2ccccc21 2573143 LXEZPPZLNVOLDI-UHFFFAOYSA-N 224.219 1.909 0 50 BDAA in-vitro CN(C)c1ncccc1-c1cncc(N)n1 2356158622 RSQXBPFOZGLMDI-UHFFFAOYSA-N 215.260 1.187 0 50 BDAA Nc1nc2c(c(C(F)(F)F)n1)CCCC2 4111221 DPGLGUYFUNFDRY-UHFFFAOYSA-N 217.194 1.956 0 50 BDAA Cc1cccnc1NC(=O)c1ccnn1C 6715117 HMLARHHJYCMWLE-UHFFFAOYSA-N 216.244 1.376 0 50 BDAA c1cc2c(cc1CNC[C@@H]1CCCO1)OCCO2 6747484 BTSJQNIDOWQNNA-LBPRGKRZSA-N 249.310 1.726 0 50 BDAA C[C@@H]1CSC[C@H]1Nc1ncc(F)cn1 306986170 ONGCLYJSCXLPMR-HTRCEHHLSA-N 213.281 1.779 0 50 BDAA CC(C)[C@H](N)CCN(C)C(=O)c1ccoc1 132989065 ZWQDNLWPEWWBRN-LLVKDONJSA-N 224.304 1.725 0 50 BDAA C1CCC2(CC1)OC[C@H](CN1CCOCC1)O2 20064918 FPPQHGUMSLYQCV-LBPRGKRZSA-N 241.331 1.394 0 50 BDAA CN(Cc1ccc(Cl)c(F)c1)C(N)=O 134500399 SNOMLAWFATWRIO-UHFFFAOYSA-N 216.643 1.990 0 50 BDAA COC(=O)c1cccc(N2CCN(C)CC2)c1 25725455 LPOJJZXQESTVEV-UHFFFAOYSA-N 234.299 1.225 0 50 BDAA CCCCCN1CC[C@](C)(NCC(=O)O)C1 328605618 OEMDILYXOITZSD-LBPRGKRZSA-N 228.336 1.315 0 50 BDAA COCc1cc(CNC(=O)c2ccoc2C)n[nH]1 219640720 XMPXUDZWENLXNA-UHFFFAOYSA-N 249.270 1.388 0 50 BDAA CC(C)(C)OC(=O)N[C@@H]1CC[C@H]2C[C@@]21C(=O)O 217135980 OLDOQXPRLNCEGU-JOAULVNJSA-N 241.287 1.764 0 50 BDAA O=C(NCCc1cccnc1)c1ccncc1F 216002933 KKVTZNYRTAYMAN-UHFFFAOYSA-N 245.257 1.588 0 50 BDAA C[C@@H](Cn1cccn1)C(=O)N(C)Cc1ccon1 216316660 QXHDWSDSLPZHPM-JTQLQIEISA-N 248.286 1.166 0 50 BDAA O=C(CC1(O)CCC1)N[C@@H]1CCCC[C@H]1F 335133466 LCRCNVUIQVRJGT-NXEZZACHSA-N 229.295 1.688 0 50 BDAA CC(C)(C)n1ncnc1NC(=O)c1cnccn1 283173595 ZDJYEQQQCNUFSG-UHFFFAOYSA-N 246.274 1.075 0 50 BDAA CC(C)CNC(=O)[C@@H](C)N1CCC[C@@H](C)C1 229225540 VNWBMBRMGGSPLD-VXGBXAGGSA-N 226.364 1.879 0 50 BDAA CCC(=O)c1cccc(NC(=O)[C@@H](C)C(=O)O)c1 263547145 HUVZNFNTUIFDNV-MRVPVSSYSA-N 249.266 1.939 0 50 BDAA CN(C)c1ccc(-c2cncc(N(C)C)n2)cn1 426739032 KDWHSZXCHOTMNB-UHFFFAOYSA-N 243.314 1.671 0 50 BDAA O=C(O)Cc1cc(F)ncc1C(F)(F)F 238685858 BAMAKAGFPQQUFJ-UHFFFAOYSA-N 223.125 1.867 0 50 BDAA CCc1cnc(NCCCN2CCCC2=O)nc1 95377180 QZMJEETUFRCMSN-UHFFFAOYSA-N 248.330 1.463 0 50 BDAA Cc1cc(-c2nc(N3CCCCC3)n(C)n2)n[nH]1 534651038 MUZXTOWSOGHMHV-UHFFFAOYSA-N 246.318 1.504 0 50 BDAA C=CC(=O)NCc1cnn(CC2CCC2)c1 1346091654 YXUCFOXCEPOEJT-UHFFFAOYSA-N 219.288 1.485 0 50 BDAA Cc1nc(N2C[C@H](C)[C@@H](C(=O)O)C2)ccc1C#N 385470315 AHUYEZZSIHIPTA-KWQFWETISA-N 245.282 1.419 0 50 BDAA CC(C)C[C@H](N)C1(O)C[C@@H]2CC[C@H](C1)N2 958527896 IIVBGYMKLYLIOH-PSIUFMSWSA-N 212.337 1.005 0 50 BDAA OC1CN(Cc2ccc(Br)cc2)C1 70797916 ICKLFNDLXRKNQP-UHFFFAOYSA-N 242.116 1.626 0 50 BDAA in-vitro O=C(O)c1ccc(OC(F)(F)F)cn1 71261593 GBEFAEXUUBIUIK-UHFFFAOYSA-N 207.107 1.678 0 50 BDAA in-vitro COc1cccc(C(=O)N2CC(F)C2)c1 219376075 MPIVOURFPSSWSA-UHFFFAOYSA-N 209.220 1.489 0 50 BDAA CO[C@@H](C)C(=O)N1CCCC[C@H]1CCC(=O)O 169148661 SAXWQSZZEBGNSL-UWVGGRQHSA-N 243.303 1.267 0 50 BDAA C[C@@H]1CN(c2ncnc3n[nH]cc23)[C@H](C)[C@@H]1C 642317998 DMTUJCBASKMMQJ-IWSPIJDZSA-N 231.303 1.834 0 50 BDAA CC(C)[C@H](C)NC(=O)NC[C@]12CC[C@H]1CCN2 725263224 XQEYHHSMSPRKBV-GMXVVIOVSA-N 239.363 1.472 0 50 BDAA O=CNc1cccc(NC(=O)[C@@H]2CCCCO2)c1 1616032616 RRUCGXXUPYDOMJ-LBPRGKRZSA-N 248.282 1.763 0 50 BDAA CCOC(=O)C/C=C/CC(=O)OCC 1654096 YIDKJPKYCLMJQW-AATRIKPKSA-N 200.234 1.449 0 50 BDAA in-vitro O=C1NC(C(=O)O)=C[C@H](c2ccccc2)N1 3311134 JAGRUSXXRNCWLX-MRVPVSSYSA-N 218.212 1.009 0 50 BDAA in-vitro CS(=O)(=O)N1CCC[C@@H]2CCC[C@H]21 228073209 YSOAEADEZKHZQP-DTWKUNHWSA-N 203.307 1.211 0 50 BDAA COCCNS(=O)(=O)c1ccc(C)cc1C 6731144 JVFAYYMQUFDPFR-UHFFFAOYSA-N 243.328 1.228 0 50 BDAA CNC(=O)COc1cccc(Br)c1 7771544 ZVDDWTWTRWUHAQ-UHFFFAOYSA-N 244.088 1.574 0 50 BDAA in-vitro CNc1cnc(C(=O)OC)c(Cl)c1 238345680 CXQXEGJCRSNXBO-UHFFFAOYSA-N 200.625 1.563 0 50 BDAA CN(CCN(C)C1CCCC1)CCC(C)(C)O 1529113626 GYDUTFSLXMOUCF-UHFFFAOYSA-N 242.407 1.954 0 50 BDAA Cc1cc(C)c(C(=O)N2C[C@H](C)N[C@H](C)C2)[nH]1 153859949 GRQUXFSLQHOKQY-PHIMTYICSA-N 235.331 1.454 0 50 BDAA C[C@H]1NC(=O)N(Cc2ccncc2)C(=O)[C@@H]1C 1615545853 KLFVQKUKXYMAQF-RKDXNWHRSA-N 233.271 1.158 0 50 BDAA OCC/C=C\CCO[C@@H]1CCCCO1 5031479 GDWHTYMAERZJCX-BVBSBALXSA-N 200.278 1.858 0 50 BDAA CC[C@H]1C=CCN1C(=O)Cc1ccc(CO)cc1 1857685059 NZDCMQVVTADPHI-AWEZNQCLSA-N 245.322 1.898 0 50 BDAA NCc1cccc(NC(=O)C2CCC2)c1 20282522 MJJZKJAKJMAJNM-UHFFFAOYSA-N 204.273 1.884 0 50 BDAA in-vitro C=CC(=O)NCc1c(CC)noc1CC 1875365342 YSPYYYDBWPKXCE-UHFFFAOYSA-N 208.261 1.602 0 50 BDAA COCCOc1ccccc1CNc1nc[nH]n1 1775985616 ROMDKBNOIMIUCQ-UHFFFAOYSA-N 248.286 1.442 0 50 BDAA C=CC(=O)N[C@H]1C[C@]12CCOc1ccccc12 1776000336 ZLZVSUXEEHSWAW-JSGCOSHPSA-N 229.279 1.781 0 50 BDAA C[C@H]1[C@@H](C)NCCN1C(=O)Cc1ccc(O)cc1 379474722 YJONXHWFXMGUJG-MNOVXSKESA-N 248.326 1.144 0 50 BDAA C[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H](C)N1C 115448325 XKLDSRDAJRHFIY-AOOOYVTPSA-N 228.336 1.946 0 50 BDAA COc1cc(C)cc(CNC2=NCCCCN2)c1 849217542 LBIGRYHMEQGFAM-UHFFFAOYSA-N 247.342 1.833 0 50 BDAA CC(C)(C)OC(=O)N1C[C@]2(C)CNC[C@]2(C)C1 238212734 NJFBBPHTKSLXPH-BETUJISGSA-N 240.347 1.853 0 50 BDAA Cc1ccc(N2C(=O)CC(=O)NC2=S)cc1 198041 LWFJHKOZGOMKST-UHFFFAOYSA-N 234.280 1.133 0 50 BDAA CCN1CCC(N[C@@H](C)COC)CC1 279665 POMCNNIJHZKCTF-JTQLQIEISA-N 200.326 1.095 0 50 BDAA Cn1c(CCCC(=O)O)cc2ccccc2c1=O 399107 HBGCQDKHXFOLPK-UHFFFAOYSA-N 245.278 1.946 0 50 BDAA O=C(NC[n+]1ccccc1)c1ccccc1 408574 OOSACUGLZATXBH-UHFFFAOYSA-O 213.260 1.362 0 50 BDAA CC1(C)CC(=O)CN1C(=O)c1cccnc1 259296257 VXFRQJZWLANLMI-UHFFFAOYSA-N 218.256 1.275 0 50 BDAA CCN(CC)CCNC(=O)c1ccccc1 1646668 ZDQCKWWIYRSDKD-UHFFFAOYSA-N 220.316 1.758 0 50 BDAA CCc1ccccc1N(C=O)CC(=O)O 2519852 UBAAKTGYWIJHGT-UHFFFAOYSA-N 207.229 1.296 0 50 BDAA N=C1SCCN1C[C@H](O)c1ccccc1 3860555 UTHQDRBQLOYOFO-JTQLQIEISA-N 222.313 1.704 0 50 BDAA CC(C)Oc1cccc([C@H](N)C(=O)O)c1 40666572 ZOJTWYBZFJXFFK-JTQLQIEISA-N 209.245 1.558 0 50 BDAA in-vitro c1cc([C@@H]2NCCc3nc[nH]c32)ccn1 8733351 RLBFZHROWYDVOA-JTQLQIEISA-N 200.245 1.040 0 50 BDAA biogenic Cn1nnc(C(=O)c2ccccc2Cl)n1 307083038 QJQSXOUCVLDBIG-UHFFFAOYSA-N 222.635 1.095 0 50 BDAA CC(C)(C)OC(=O)CCNCCN1CCCC1 22588566 YBYUVCQRDSCNQL-UHFFFAOYSA-N 242.363 1.404 0 50 BDAA CC(C)Cc1n[nH]c(Cc2nnc(N)s2)n1 65370518 GHVWZTQWHJBYNY-UHFFFAOYSA-N 238.320 1.028 0 50 BDAA COC[C@H](C)NCCCc1c(C)n[nH]c1C 67868380 JNJHDKILKHTUJE-VIFPVBQESA-N 225.336 1.584 0 50 BDAA COc1ccc(C(=O)O)c(OC)c1OC 156455 HZNQSWJZTWOTKM-UHFFFAOYSA-N 212.201 1.411 0 50 BDAA biogenic,in-vitro N[C@H](C(=O)O)c1cc(F)cc(Cl)c1 2528432 VWPYWHBZIUYVIO-ZETCQYMHSA-N 203.600 1.564 0 50 BDAA COc1nc(N2CCCC2)ccc1C(C)=O 39961260 OTZBSFUABFFMTH-UHFFFAOYSA-N 220.272 1.893 0 50 BDAA in-vitro COC(=O)[C@H]1CCn2c(CC(C)C)nnc2C1 259399535 BFYOOGMDIRXRAA-VIFPVBQESA-N 237.303 1.212 0 50 BDAA Cc1ccc(O)c(CN2C[C@@H](F)C[C@H]2CO)n1 330549986 RQAYNPZUBMDREZ-UWVGGRQHSA-N 240.278 1.000 0 50 BDAA C[C@H]1N(C)CCO[C@@]1(O)c1ccccc1 34290676 RQSXOILZKDHRSN-ZYHUDNBSSA-N 207.273 1.182 0 50 BDAA CONC(=O)Cc1ccc(Br)cc1 70267302 FSPIIJXQIKDPJC-UHFFFAOYSA-N 244.088 1.669 0 50 BDAA Cc1cc(CN(C)CCCc2nccn2C)on1 215599074 XDQGUOAWIAHLQA-UHFFFAOYSA-N 248.330 1.781 0 50 BDAA CCCCO[C@@H]1C[C@H](N(C)CC(=O)O)C1(C)C 236847725 QFOWPUOWYUERKN-WDEREUQCSA-N 243.347 1.987 0 50 BDAA C/C=C/CC(C(=O)OCC)C(=O)OCC 44082491 FAGUWAFYGLVLTA-QPJJXVBHSA-N 214.261 1.695 0 50 BDAA c1cc2c(c(-c3cncnc3)c1)CCNC2 71735855 ZDVVCHHTLOVWEC-UHFFFAOYSA-N 211.268 1.789 0 50 BDAA NC(=O)NC1CCN(C2CCCC2)CC1 226122505 VZFPUULSCLPDAE-UHFFFAOYSA-N 211.309 1.062 0 50 BDAA Cc1nn(C)cc1C(=O)N1CCC[C@H](C)C1 6527262 KZYZFAZJJWWPBP-VIFPVBQESA-N 221.304 1.601 0 50 BDAA Cc1nccc(NCC2(CO)CCC2)n1 182344449 CGZYAWMZBKXCEL-UHFFFAOYSA-N 207.277 1.360 0 50 BDAA Cc1cnc([C@@H](C)NC(=O)c2ncoc2C)[nH]1 534635585 QEKXOQHGJVAPHM-SSDOTTSWSA-N 234.259 1.506 0 50 BDAA CCCCn1nc(CC(N)=O)nc1-c1ccc[nH]1 822888915 YCACSAMNESRLOG-UHFFFAOYSA-N 247.302 1.101 0 50 BDAA O=C(O)c1cc(F)c(F)c([S@](=O)O)c1 675061578 JVSCHXPGUMEDTC-UHFFFAOYSA-N 222.168 1.244 0 50 BDAA CC1(C)C[C@@H](N[C@@H]2CCOC2=O)C(C)(C)O1 132655070 SLXGPPKKGGQYJF-RKDXNWHRSA-N 227.304 1.238 0 50 BDAA C[C@@H](C(=O)Nc1ccccc1)N1CCC[C@@H](O)C1 217679577 AKXYYNFUQNOOGH-WCQYABFASA-N 248.326 1.470 0 50 BDAA O=C1C[C@@]2(CCN(Cc3ccccc3)C2)CN1 76914582 WPICAKZZAJHCLQ-AWEZNQCLSA-N 230.311 1.399 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1C[C@@H]2C[C@H](C1)C2=O 90635757 HYSWAZRVGXDNQF-OCAPTIKFSA-N 211.261 1.442 0 50 BDAA in-vitro O=C(NC1CC1)c1ccc(CO)c(F)c1 278561341 HTZJAWYMNXKBBK-UHFFFAOYSA-N 209.220 1.210 0 50 BDAA Cc1ccc([C@H](O)[C@@H](C)C(=O)O)cc1[N+](=O)[O-] 170598003 UORJSGANYOWVEB-GMSGAONNSA-N 239.227 1.657 0 50 BDAA CCOCCN[C@H](C)c1cc2n(n1)CCCC2 647283479 AYIXMGZICWVGOV-LLVKDONJSA-N 237.347 1.907 0 50 BDAA O=C(c1nnc2n1CCCC2)N1C[C@@H]2CCC[C@@H]21 1857692406 CSSRFZGAGLMQNP-UWVGGRQHSA-N 246.314 1.239 0 50 BDAA COc1cc(F)ccc1-c1nccn1CCO 1875242690 XIZQZFDELZCGHS-UHFFFAOYSA-N 236.246 1.690 0 50 BDAA CCOC(=O)C(=O)c1cnc(Cl)c(C)c1 724086896 RKSLWAHJLFLJPY-UHFFFAOYSA-N 227.647 1.789 0 50 BDAA Cc1ccc(-n2nnc(C(=O)O)c2C)cc1C 8804404 ZZNMRJYFSRJEJR-UHFFFAOYSA-N 231.255 1.891 0 50 BDAA in-vitro COC1(C)CN(C(=O)OC(C)(C)C)C1 113048927 XHAOOTMWIHLZHM-UHFFFAOYSA-N 201.266 1.642 0 50 BDAA C=CC(=O)N1Cc2ccccc2OC[C@H]1C 863971368 QUSYLBHISLHHSJ-SNVBAGLBSA-N 217.268 1.982 0 50 BDAA CC[C@]12C[C@@H]1CN(C(=O)CCc1cnccn1)C2 1772804833 FPVHLUCGRPYCAH-BXUZGUMPSA-N 245.326 1.668 0 50 BDAA COCCn1cncc1CN1C[C@H]2C[C@@]2(C)C1 1772808488 RPSBGCPJUPUYFA-YPMHNXCESA-N 235.331 1.371 0 50 BDAA Cc1nnc2nc(C(=O)O)cc(C(C)(C)C)n12 12427724 IJSDWAQAWWRUSS-UHFFFAOYSA-N 234.259 1.428 0 50 BDAA O=C(Cc1ccon1)Nc1nc2ccccc2[nH]1 151413322 NGMSYNKGOYHMHZ-UHFFFAOYSA-N 242.238 1.732 0 50 BDAA COc1cccc2c1CC[C@@H](NC(C)=O)[C@@H]2O 4100862 VNUKQSNBISETIU-DGCLKSJQSA-N 235.283 1.180 0 50 BDAA O=C(O)c1cccc(CN2CCCC2=O)c1 4218288 FBSKZMIDVIXNCN-UHFFFAOYSA-N 219.240 1.507 0 50 BDAA in-vitro COc1ccc(Cn2nnnc2S)cc1 7715479 DHSRMNZHPIXYOO-UHFFFAOYSA-N 222.273 1.019 0 50 BDAA in-vitro CC(C)[C@H]1OCC[C@@H]1CNC(=O)c1ccon1 267444207 OTKPMYVKSZTCGV-MWLCHTKSSA-N 238.287 1.466 0 50 BDAA COCC(=O)Nc1ccc2c(c1)CCC2 8189971 SDBSCXOUOSEVSK-UHFFFAOYSA-N 205.257 1.760 0 50 BDAA Cc1cnn(CCCNC(=O)c2occc2C)c1 1875254969 TXKMKRGXEZSWHX-UHFFFAOYSA-N 247.298 1.913 0 50 BDAA CCCC(=O)N1CCC[C@@H](CCO)CC1 422040467 IMGHQEPYPVNTIW-LLVKDONJSA-N 213.321 1.798 0 50 BDAA Nc1ncnc(N2CCC[C@H](F)C2)c1Cl 309006809 QCFUNOPBLCINEB-LURJTMIESA-N 230.674 1.651 0 50 BDAA Cc1nnc(N2C[C@@H]3CC[C@@H](O)C[C@H]3C2)nc1C 333325335 VENMMRYIBFOLGO-SDDRHHMPSA-N 248.330 1.086 0 50 BDAA CCC1(O)CN(C(=O)C2CC(F)(F)C2)C1 336231334 UYMKDNANKJUTIV-UHFFFAOYSA-N 219.231 1.015 0 50 BDAA C[C@H](C(N)=O)N1CCC2(CCCCCC2)C1 670453190 FUYBPRRRDONHNZ-LLVKDONJSA-N 224.348 1.907 0 50 BDAA Cc1cc(C)cc(C(=O)NC[C@@H]2COC[C@@H]2O)c1 1616039013 RKTQMNQJKHJYIB-OLZOCXBDSA-N 249.310 1.041 0 50 BDAA Cc1cc(C)c2c(c1)c(=O)c(C(=O)O)cn2C 121085 MTFWFBGIIMPBAE-UHFFFAOYSA-N 231.251 1.854 0 50 BDAA biogenic CC(=O)c1cccc(N2C[C@H](C(=O)O)CC2=O)c1 386542 DOOHFSCDNBLYNO-SNVBAGLBSA-N 247.250 1.327 0 50 BDAA CC(=O)Nc1ccc(N2C(=O)CCC2=O)cc1C 476922 VKGYJVBCANLZDH-UHFFFAOYSA-N 246.266 1.607 0 50 BDAA CC[C@H](C)NS(=O)(=O)c1ccccc1 1016954 OTERCKKGWQONJU-VIFPVBQESA-N 213.302 1.763 0 50 BDAA O=C(O)[C@H]1CCN[C@@H]1c1cccc(F)c1 4234474 HPBUBAAAXXGWMT-VHSXEESVSA-N 209.220 1.561 0 50 BDAA C/C=C(\C)C(=O)O[C@@H]1CCCS(=O)(=O)C1 222008588 RHEVHMMTGKDOIZ-QZGLAHODSA-N 232.301 1.073 0 50 BDAA CC(C)=C1[C@H]2C=C[C@H]1[C@@H]1C(=O)NC(=O)[C@@H]21 101170735 MOUDGOQQAUDGFJ-XFFJFQIUSA-N 203.241 1.027 0 50 BDAA O=C(O)[C@@H]1C(=O)NC[C@H]1c1ccc(Cl)cc1 22782140 UNTIWFGDNPKRDT-IUCAKERBSA-N 239.658 1.254 0 50 BDAA Fc1ccc(-n2ccnc2)c(-n2cnnc2)c1 65470661 RDZXLYZFKDLYBZ-UHFFFAOYSA-N 229.218 1.592 0 50 BDAA O=C1CC2(CCNCC2)c2ccccc21 60009104 KUQPSRVEBGIYRZ-UHFFFAOYSA-N 201.269 1.894 0 50 BDAA COc1ccc([C@H](C)N2CCNCC2)cc1 20264267 NUEIIUPFZALIBH-NSHDSACASA-N 220.316 1.661 0 50 BDAA COc1ccc(-c2ccc(OC)nn2)cn1 35570386 DFDSXRBIIYUPHP-UHFFFAOYSA-N 217.228 1.556 0 50 BDAA CC1(C)CN(Cc2cccs2)C[C@@H]1O 279739203 KJOZWSRKXPBVAA-JTQLQIEISA-N 211.330 1.951 0 50 BDAA CN(Cc1ccnc(Cl)c1)C1(CO)CC1 239527665 ATSJORDWCHVNON-UHFFFAOYSA-N 226.707 1.692 0 50 BDAA CC1(C)C[C@@H](NC(=O)[C@H]2CC2(F)F)CCO1 334671315 QSVDDDFKPGMQMH-JGVFFNPUSA-N 233.258 1.715 0 50 BDAA FC[C@H]1CN(c2ncccc2F)CCO1 334657862 BBRFOHYSHOIXQE-QMMMGPOBSA-N 214.215 1.395 0 50 BDAA COC[C@H](O)CN(C)C[C@H]1CCCC[C@H]1C 242106189 WHTLRLOOPCQAJD-JHJVBQTASA-N 229.364 1.752 0 50 BDAA O=C(C[C@@H]1CCCCO1)N1CCC[C@@H]1CF 335667396 OKUXFXXPFAGBST-MNOVXSKESA-N 229.295 1.906 0 50 BDAA C[C@@H](Cc1ccncc1)NC(=O)CN1CCCC1 222317400 WBJQWJJJDDWTTM-LBPRGKRZSA-N 247.342 1.225 0 50 BDAA CC(C)(C)CCC(=O)NCCn1ccnn1 426507874 MPPCNAMGWMNYSV-UHFFFAOYSA-N 224.308 1.221 0 50 BDAA COc1cnc(OC)c(Br)c1 95495786 KJGCCWVOTAHJFU-UHFFFAOYSA-N 218.050 1.861 0 50 BDAA O=C(O)c1nc(Cl)n(Cc2ccccc2)n1 242495575 GJXQCBFRUQITFG-UHFFFAOYSA-N 237.646 1.678 0 50 BDAA Nc1nnc(CNC(=O)CC2CCCC2)s1 534639418 HNSYSLZSMLOYPS-UHFFFAOYSA-N 240.332 1.317 0 50 BDAA Cc1nnc(CN(C)Cc2c[nH]nc2C)s1 668772081 FNYUNUQTTUCFMD-UHFFFAOYSA-N 237.332 1.510 0 50 BDAA c1csc(-c2cnnn2C2CCNCC2)n1 685951955 MFCTWPUOXDCSBC-UHFFFAOYSA-N 235.316 1.326 0 50 BDAA C=CC(=O)N[C@H](C1CCC1)[C@@H]1CCCO1 1338394487 LKBPKXZYZHVRBN-CMPLNLGQSA-N 209.289 1.636 0 50 BDAA Cc1ccccc1OCC(=O)Nc1nccn1C 1129771522 GDBNCSKMTSWMKM-UHFFFAOYSA-N 245.282 1.746 0 50 BDAA CCOC(=O)[C@@H]1C[C@@H]1O[C@H]1CCCCO1 299805568 VELXZWJQALABFK-UTLUCORTSA-N 214.261 1.481 0 50 BDAA in-vitro Cc1noc(C)c1NC(=O)N(C)[C@@H]1CCOC1 408099815 PWIYGVDHZWUMLZ-SECBINFHSA-N 239.275 1.544 0 50 BDAA c1cc(CN[C@H]2[C@@H]3CCO[C@@H]3C23CCCC3)n[nH]1 168990740 BBYZZQVNIDVMHI-AVGNSLFASA-N 247.342 1.847 0 50 BDAA Cc1noc(C)c1CC(=O)NOc1ccccc1 773465673 HJLVHGJWILJGGA-UHFFFAOYSA-N 246.266 1.944 0 50 BDAA Cc1cnc(NCCc2nncs2)nc1 1615587010 UFVIJYPQCMBXEB-UHFFFAOYSA-N 221.289 1.291 0 50 BDAA c1cc2c(cc1C1[N@]3CCC[N@@]13)OCO2 1857525453 FPJQMANNPPUASE-STQMWFEESA-N 204.229 1.350 0 50 BDAA CN(C[C@@H]1CCOC1)C(=O)[C@H](N)c1ccccc1 225485134 RYWXNYHJXBDBFY-WCQYABFASA-N 248.326 1.181 0 50 BDAA O=C(O)c1noc(-c2ccc(F)cc2)n1 5763687 KWUXWIDZUGRNQK-UHFFFAOYSA-N 208.148 1.574 0 50 BDAA in-vitro CC1(CNc2ccc3c(c2)NC(=O)NC3)COC1 1875368448 RNFCULBVAWRMDB-UHFFFAOYSA-N 247.298 1.770 0 50 BDAA O=C1CSC(=O)N1CN1CCCCC1 19607798 DLGBUWHRUZBDED-UHFFFAOYSA-N 214.290 1.125 0 50 BDAA CC(C)(C)OC(=O)N1[C@@H]2COC[C@H]1C[C@@H](N)C2 169804372 PEAPNBGPRYMRNJ-OWUUHHOZSA-N 242.319 1.112 0 50 BDAA CC(C)CN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 100105110 SQUPUUGLTAUWET-XWLWVQCSSA-N 219.284 1.450 0 50 BDAA in-vitro C[C@@H]1CO[C@@H](c2ccc3c(c2)OCO3)O1 1598935 HXNSADTWQWLFCB-RDDDGLTNSA-N 208.213 1.849 0 50 BDAA in-vitro CCOC(=O)[C@H](CC)C(=O)C(F)(F)F 4255765 RRFFKINDACKLJY-RXMQYKEDSA-N 212.167 1.707 0 50 BDAA in-vitro Cc1nnc([C@H](NC(=O)[C@H]2C[C@H]2C)C(C)C)[nH]1 245224887 HJMPDYGCXCDDDV-FKTZTGRPSA-N 236.319 1.582 0 50 BDAA COC(=O)c1cnc(O)c2cccnc12 1857783192 XPFJDMYTZUHGCO-UHFFFAOYSA-N 204.185 1.122 0 50 BDAA Cn1ncc2c1CN(C(=O)Nc1ccccn1)C2 1191316377 AOJZVAUVEGSAFZ-UHFFFAOYSA-N 243.270 1.363 0 50 BDAA CN(c1nc2ccc(N)cc2s1)C1CC(O)C1 663801727 VQGLMOGLNILOAV-UHFFFAOYSA-N 249.339 1.838 0 50 BDAA C[C@@H]1CN(C(=O)c2ccc3c(c2)COC3)CCO1 146254235 RWQIVVZFQRUKCG-SNVBAGLBSA-N 247.294 1.578 0 50 BDAA Cc1cnc(Nc2nonc2C)nc1N(C)C 2100556484 BJSXRVVFDHSZIF-UHFFFAOYSA-N 234.263 1.286 0 50 BDAA CC1(Cn2ccnc2-c2cccnc2)COC1 2100547092 BGNVTDZHQJFOGU-UHFFFAOYSA-N 229.283 1.982 0 50 BDAA CCC(=O)NC[C@H](C(=O)O)c1cccc(C)c1 2325726493 HUWOZOXVDRMBOY-NSHDSACASA-N 235.283 1.689 0 50 BDAA O[C@@]1(c2cc[nH]n2)CCN(CC2CCCC2)C1 2325772047 QMNJCSOWOCUVTF-ZDUSSCGKSA-N 235.331 1.493 0 50 BDAA CCn1ncc2c3ccccc3n(C)c2c1=O 2325815865 YHRVVZZCQLPPLJ-UHFFFAOYSA-N 227.267 1.908 0 50 BDAA c1ccc2nc(N3C[C@H]4C[C@H]4C3)nnc2c1 2325824452 BGXSZYCWHZUJAO-DTORHVGOSA-N 212.256 1.481 0 50 BDAA Nc1ccccc1C(=O)NCc1cccnc1 137143 VQCAHUSKECKWPX-UHFFFAOYSA-N 227.267 1.594 0 50 BDAA Nc1cc(C(=O)O)c(Cl)cc1C(=O)O 192452 QGFBVADCOZMDHS-UHFFFAOYSA-N 215.592 1.319 0 50 BDAA CCC(=O)N1CCn2c1nc1ccccc12 292897 LXBQQTYUJSCMQJ-UHFFFAOYSA-N 215.256 1.793 0 50 BDAA CCc1nn(CC(=O)O)c(=O)c2ccccc12 334989 XMXGZKRVENSZAK-UHFFFAOYSA-N 232.239 1.044 0 50 BDAA CCOC(=O)c1ccc(O)c(NC(C)=O)c1 394173 ZFUUCLVWOIFOEC-UHFFFAOYSA-N 223.228 1.527 0 50 BDAA COC(=O)c1ccc(-n2cccn2)cc1 612950 AGOPDJQWCXROJG-UHFFFAOYSA-N 202.213 1.659 0 50 BDAA NC(=S)c1csc2nnsc12 967209 FGASJBSZFSKZTC-UHFFFAOYSA-N 201.301 1.387 0 50 BDAA CC(C)Oc1nnnn1-c1ccccc1 1075631 CAPXFRIKGZYZKE-UHFFFAOYSA-N 204.233 1.450 0 50 BDAA C[C@H]1C[C@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)O 134069126 ZKHHNWPRCVVSIZ-MVWJERBFSA-N 247.294 1.455 0 50 BDAA Cc1n[nH]c(C)c1[C@@H]1CC(=O)Nc2onc(C)c21 67648914 QGOHMMGJKPZBDR-QMMMGPOBSA-N 246.270 1.797 0 50 BDAA CCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 170624136 RQGOXSVAQXFULZ-XKNYDFJKSA-N 205.257 1.204 0 50 BDAA CCC[C@H](C)[C@]1(CC)C(=O)N=C(S)NC1=O 968354 IUJDSEJGGMCXSG-ZETCQYMHSA-N 242.344 1.761 0 50 BDAA biogenic,world c1ccc(-n2ccnc2)c(-c2nc[nH]n2)c1 2561470 MEOQWPMLKZKWFI-UHFFFAOYSA-N 211.228 1.657 0 50 BDAA in-vitro Cc1cnc(CSc2ncnn2C)o1 253427984 HJKBGEKBWAZEDV-UHFFFAOYSA-N 210.262 1.404 0 50 BDAA C[C@@H]1c2nncn2CCN1C(=O)[C@H]1C[C@@H]1C1CC1 328977666 CAWCVJNNSGCMJA-IEBDPFPHSA-N 246.314 1.227 0 50 BDAA C[C@@H]1C[C@@H]1c1ccc(CN2CC[C@H](C(N)=O)C2)o1 157155674 LIXVZCYTAONWGY-SCVCMEIPSA-N 248.326 1.710 0 50 BDAA CC(C)(C)OC(=O)N1CCCO[C@@H](CO)C1 42684547 WBAQNCJUTMXJTK-SECBINFHSA-N 231.292 1.005 0 50 BDAA OCCNc1ncccc1Br 42375962 CXJLBUBYEVDLGQ-UHFFFAOYSA-N 217.066 1.248 0 50 BDAA c1ccc(CN[C@H]2CCCNCC2)cc1 147226502 YKUAUELLNOWIHE-ZDUSSCGKSA-N 204.317 1.918 0 50 BDAA CN(C(=O)NCc1ccccn1)C1CCOCC1 337792902 BVMSYHRXFGDWEN-UHFFFAOYSA-N 249.314 1.402 0 50 BDAA CCc1c(C)nc(C)nc1N1C[C@@H](C)[C@@](C)(O)C1 92077575 HOIBBUMISPZVKH-OTYXRUKQSA-N 249.358 1.863 0 50 BDAA C[C@H](N)CNCc1cc(=O)c2cc(F)ccc2[nH]1 95377034 PPVJIGLRZDYJKC-QMMMGPOBSA-N 249.289 1.104 0 50 BDAA CCn1cc(Cn2ncc(C)c2N)c(C)n1 95630513 NYEQZVBZYLMXDM-UHFFFAOYSA-N 219.292 1.347 0 50 BDAA COc1cc(C=O)ccc1-n1ccnc1 95938051 BFARODQVUOAKSJ-UHFFFAOYSA-N 202.213 1.693 0 50 BDAA Cc1cccn2nc(Br)nc12 95910875 ZOAJIYWYENWDIK-UHFFFAOYSA-N 212.050 1.800 0 50 BDAA in-vitro CNC[C@H]1CCCN1C(=O)Cc1ccc(C)cc1 211625082 YZRFXMJLGRRODO-CQSZACIVSA-N 246.354 1.748 0 50 BDAA O=C(Cc1ccncc1)N1CCC=C(F)C1 272422998 QORNZCPPBRHFIE-UHFFFAOYSA-N 220.247 1.710 0 50 BDAA O[C@]1(CNc2ncccc2F)CCSC1 277284167 UGNXIEGUJUYDAF-JTQLQIEISA-N 228.292 1.501 0 50 BDAA CC[C@@H]1OCCC[C@@H]1C(=O)NCc1ncc[nH]1 277559224 VMHNDSOLCHBCOG-UWVGGRQHSA-N 237.303 1.231 0 50 BDAA CCOC(=O)[C@H]1CCCN1[C@@H](C)C1CC1 191469319 CTRJEBZQDRGLFZ-GXSJLCMTSA-N 211.305 1.812 0 50 BDAA NS(=O)(=O)c1ccccc1[C@@H]1CC1(F)F 1772717119 YHDMYFSPPZTFOQ-ZETCQYMHSA-N 233.239 1.457 0 50 BDAA Cc1cc(C(=O)N2CCC[C@@H]2C(N)=O)cs1 653951178 FZXNNQFWIYHJLT-SECBINFHSA-N 238.312 1.146 0 50 BDAA CCC[C@@H](C(=O)O)n1ccc(NC(C)=O)n1 659187083 DLQQPDADQABRDT-QMMMGPOBSA-N 225.248 1.267 0 50 BDAA COc1cc(C)nc(NCc2cccc(N)n2)n1 1612969492 FYJWJADZKIXKMO-UHFFFAOYSA-N 245.286 1.383 0 50 BDAA CCc1nn(C)cc1CN1CCC[C@H](C(C)=O)C1 1616040742 WHEBMCNOKBZRRK-LBPRGKRZSA-N 249.358 1.784 0 50 BDAA CN(Cc1nncn1C)[C@@H]1CCC(C)(C)C1 514972603 LKWNMJNGVXQBKN-SNVBAGLBSA-N 222.336 1.826 0 50 BDAA Cc1cc(OC[C@H](O)CN)ccc1Cl 2685828 GRDZVACAKYVZEP-MRVPVSSYSA-N 215.680 1.347 0 50 BDAA in-vitro Cc1cc(C)nc(-n2nc(C)cc2N)n1 3239297 DOJFXLDIDRNTEY-UHFFFAOYSA-N 203.249 1.170 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CC2(CC2)OS1(=O)=O 584907177 OXSRFCSSXSEIMB-UHFFFAOYSA-N 249.288 1.031 0 50 BDAA CC(=O)OCC12C[C@H]3C[C@@H](CC(O)(C3)C1)C2 140724231 TVHARAGBLXWMGF-OKZRHMCRSA-N 224.300 1.881 0 50 BDAA in-vitro Brc1ccc([C@@H]2CNCCN2)s1 22463599 WDZOKSYMGVOWFV-LURJTMIESA-N 247.161 1.745 0 50 BDAA in-vitro COC(=O)c1cccc(-c2nc(C)no2)c1 12370391 RCWCQJAHRPNWBF-UHFFFAOYSA-N 218.212 1.832 0 50 BDAA CC(C)NC(=O)[C@@H]1[C@@H](C(=O)O)[C@H]2CC[C@@H]1C2 19094360 XWRKIOGRAKZBPG-KATARQTJSA-N 225.288 1.258 0 50 BDAA C[C@H](c1ccc(F)cc1)N1CCNCC1 20264257 PEOPJIYWTHRKKU-SNVBAGLBSA-N 208.280 1.792 0 50 BDAA in-vitro CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H]1N 36378472 PAXDIBGWURAVIH-JGVFFNPUSA-N 200.282 1.391 0 50 BDAA in-vitro CN1CCN(C(=O)Cc2ccccc2F)CC1 12976320 WPTGNYCRLSYRQQ-UHFFFAOYSA-N 236.290 1.142 0 50 BDAA C=CC(=O)NCCc1ccnn1-c1ccccc1 1120553862 IJLYRUPGZAMBFD-UHFFFAOYSA-N 241.294 1.717 0 50 BDAA Sc1nnnn1CCSc1ccccc1 1857784221 RXLPZPOKJWNDST-UHFFFAOYSA-N 238.341 1.754 0 50 BDAA CC1(C)NC(=O)N(C[C@@H](O)c2ccccc2)C1=O 24087725 DWJRWNGNLAKLLW-SNVBAGLBSA-N 248.282 1.050 0 50 BDAA C=CC(=O)N(C)[C@@H]1CCCc2c1cnn2C 952875939 IALMVYQXRXUQDF-SNVBAGLBSA-N 219.288 1.442 0 50 BDAA C=CC(=O)N(Cc1c(C)noc1C)C1CC1 1875366593 KYKWYSJTUZZSSR-UHFFFAOYSA-N 220.272 1.968 0 50 BDAA O=C1CCc2ccc(Br)nc21 238018489 NRMWRJIKUYDPDZ-UHFFFAOYSA-N 212.046 1.973 0 50 BDAA O=C(O)[C@H](F)C1CCN(C(=O)C2CC2)CC1 2325805149 TVXAAQHZSWGUBA-SECBINFHSA-N 229.251 1.058 0 50 BDAA CC[C@@H](C(=O)O)N(CC)Cc1cnn(C)c1 261570386 GVDLQCHBVYGTNB-JTQLQIEISA-N 225.292 1.105 0 50 BDAA Nc1ccc(OC(F)F)cc1C(=O)O 217317292 VKINKNMSRZCLAZ-UHFFFAOYSA-N 203.144 1.568 0 50 BDAA C[C@H](O)[C@H]1CCCN1C(=O)c1cccn1C 618914280 LEULLLPZCHCSDK-VHSXEESVSA-N 222.288 1.011 0 50 BDAA CC1(C)[C@H](O)CCN1Cc1ccncc1F 336207126 XYCOFLDZHCWHIX-LLVKDONJSA-N 224.279 1.566 0 50 BDAA COc1ccc2c(c1)O[C@@](O)(C(F)F)CC2=O 62765 IOHMZHGQYXEGIE-LLVKDONJSA-N 244.193 1.614 0 50 BDAA COCc1nc(-c2ccncc2F)nn1C 2100556369 LALMONXHWFZYEU-UHFFFAOYSA-N 222.223 1.163 0 50 BDAA Cc1nnc(NC(=O)c2ccccc2O)s1 40026 VLCRKESOODFRFQ-UHFFFAOYSA-N 235.268 1.804 0 50 BDAA Cc1cc(N2C(=O)c3ccc(F)cc3C2=O)no1 296751 ZCPYNILIGAELBK-UHFFFAOYSA-N 246.197 1.923 0 50 BDAA COC[C@H](C)NC(=O)Cc1ccc(F)cc1 302796 SQPNZKVWSMZYHW-VIFPVBQESA-N 225.263 1.519 0 50 BDAA CN[C@@H]1CCCN(C(=O)CCc2ccncc2)C1 132605861 VSMPTMBOMISOEF-CYBMUJFWSA-N 247.342 1.225 0 50 BDAA O=C(NCCCc1ccccc1)c1cnccn1 2765841 URCVCZZFEGAKNM-UHFFFAOYSA-N 241.294 1.839 0 50 BDAA Cc1cc(CSC(=N)N)c(O)c(C)n1 3877687 GGJCVUJPVDMRIN-UHFFFAOYSA-N 211.290 1.531 0 50 BDAA COc1ccccc1N1C(=N)SCC1=O 4525011 SNDPCPOMEAARSN-UHFFFAOYSA-N 222.269 1.710 0 50 BDAA CCNC(=O)c1ccc(NC(=O)CC)cc1 4814400 NSISKBFJNQVNOD-UHFFFAOYSA-N 220.272 1.785 0 50 BDAA CNC(=S)N[C@@H](C)[C@H]1C[C@H]2CC[C@H]1C2 110515464 YUXXYTLPJKIVSN-AATLWQCWSA-N 212.362 1.905 0 50 BDAA COc1cccc([C@H]2CNCCN2C)c1 20268288 MYQFVCUGJCCAJB-GFCCVEGCSA-N 206.289 1.271 0 50 BDAA COc1ccc(-c2ccnc3nncn23)cc1 20733112 IYJXZQASPHSYOM-UHFFFAOYSA-N 226.239 1.800 0 50 BDAA c1cn(CCCn2ccnc2[C@@H]2CCOC2)cn1 67739840 DHWAWPZBLDPWKV-GFCCVEGCSA-N 246.314 1.674 0 50 BDAA CN(C(=O)OC(C)(C)C)[C@]1(C)CCNC1 117055134 YVHLLGDTKFCKHD-LLVKDONJSA-N 214.309 1.605 0 50 BDAA CC(C)n1cc(NC(=O)CCCC(=O)O)cn1 61682964 VVZFIHQYCOAIGZ-UHFFFAOYSA-N 239.275 1.657 0 50 BDAA Cc1cc2c(c(-c3c[nH]c(C)n3)c1)O[C@@H](CN)C2 67868217 HSHCSBLHNAVKLQ-LLVKDONJSA-N 243.310 1.956 0 50 BDAA COc1ncccc1[C@@H]1NCCc2[nH]cnc21 65470446 BBQJSKMEZHQEJP-JTQLQIEISA-N 230.271 1.048 0 50 BDAA C[C@@H]1CC/C(=C\C(=O)N2CC[C@H](C(=O)O)C2)C1 328590448 YMSJQPORZATALT-LCIINNLCSA-N 237.299 1.666 0 50 BDAA COC(=O)c1ccc(C(OC)OC)cn1 34302136 JHFUIEBNXZAMMC-UHFFFAOYSA-N 211.217 1.160 0 50 BDAA CNC(=O)Oc1cccc2c1OC(C)(C)O2 2015426 XEGGRYVFLWGFHI-UHFFFAOYSA-N 223.228 1.912 0 50 BDAA biogenic,in-vitro O=C1CNC(=S)Nc2cc(Cl)ccc2O1 4745333 ORYBLDYNOFWKOW-UHFFFAOYSA-N 242.687 1.545 0 50 BDAA O=C(O)CC(=O)Nc1ccccc1Cl 5278051 BWNLBRXIFGQSFM-UHFFFAOYSA-N 213.620 1.753 0 50 BDAA Cc1nc(C)c(N2C(=O)[C@@H](C)N=C2O)s1 328594752 AYNAHKNFHGJMSL-SCSAIBSYSA-N 225.273 1.409 0 50 BDAA COCCC(=O)N1CC[C@@H](C)C(F)(F)C1 336430643 WBVMPALPFHOVAM-MRVPVSSYSA-N 221.247 1.527 0 50 BDAA Cn1ncc2c(N3CCC[C@@H]3C3CC3)ncnc21 361817229 XYIWCLQIYHYPSS-LLVKDONJSA-N 243.314 1.742 0 50 BDAA CN1CC[C@H](N2CCC[C@H](C3CC3)C2)C1=O 335991974 JTLVXLQDXJXCPY-RYUDHWBXSA-N 222.332 1.339 0 50 BDAA C[C@@H](C(=O)O)N(C(=O)C[C@H]1C=CCC1)C1CC1 262392643 FZYHKWIWCAFDHF-UWVGGRQHSA-N 237.299 1.807 0 50 BDAA Cc1cc(F)cc(C(=O)N2CCCO2)c1 128702637 XAXAUPDQGVPJOZ-UHFFFAOYSA-N 209.220 1.912 0 50 BDAA CN[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1C 84248947 FWTHDJLHNCEJBW-UWVGGRQHSA-N 228.336 1.851 0 50 BDAA O=S(=O)(C[C@@H]1CCCCO1)c1nccs1 177525144 OKWDIQCRWJFFPY-QMMMGPOBSA-N 247.341 1.486 0 50 BDAA C[C@H](c1ccco1)n1cc(-c2ncc[nH]2)nn1 91894572 QKGDYPRDYKGSBD-MRVPVSSYSA-N 229.243 1.871 0 50 BDAA CC(=O)c1nn(-c2ccc(C)cc2)ccc1=O 96511614 YDOHKAQMGUNLPH-UHFFFAOYSA-N 228.251 1.744 0 50 BDAA Cc1nccc(N2C[C@@H](C(=O)O)[C@H](C3CC3)C2)n1 91493667 KKGYSTCYDXQTCT-WDEREUQCSA-N 247.298 1.332 0 50 BDAA CC(=O)O[C@@H]1C=C[C@H]2[C@H]1[C@H]1C=C[C@H]2C12OCCO2 253489939 GXDDVBOKXXNEHU-VEGXAWMVSA-N 248.278 1.279 0 50 BDAA CCOC(=O)[C@H]1CC[C@H](C(F)(F)F)OC1 953019112 MUBVZXCAMNOVRS-NKWVEPMBSA-N 226.194 1.907 0 50 BDAA CCOC(=O)[C@H]1CC[C@@H](NC2CC2)CC1 379683516 UWFBCXHDGNVMTD-AOOOYVTPSA-N 211.305 1.860 0 50 BDAA CC(C)(C)NC(=O)NC[C@]1(N)C[C@H]2CC[C@H]1C2 725254859 HFVCCSOJYCEPJM-OUJBWJOFSA-N 239.363 1.602 0 50 BDAA N=C(NC(=O)c1ccccc1)NC(=O)C1CCC1 675073466 YIEINFSFOHHNKH-UHFFFAOYSA-N 245.282 1.267 0 50 BDAA Cc1ccc2n[nH]cc2c1[C@@H]1C[C@H](N)CCN1 757213729 QSUFMVQCIBPYSA-SKDRFNHKSA-N 230.315 1.623 0 50 BDAA Cc1nc(NN)ccc1Br 65337591 WQIMBATZAFAPJX-UHFFFAOYSA-N 202.055 1.438 0 50 BDAA in-vitro CCc1cc(C(=O)N[C@H]2C[C@H]3OCC[C@@H]23)ccn1 1565516487 NWHBAYXSXCYDPS-RWMBFGLXSA-N 246.310 1.551 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2CNC[C@H]1C2 100068943 CSQBUSQTOWHXLW-RKDXNWHRSA-N 212.293 1.215 0 50 BDAA in-vitro CCOC(=O)[C@H]1CCCN(C[C@H]2CCCO2)C1 211933118 GWYHGMXRVCSETJ-NWDGAFQWSA-N 241.331 1.441 0 50 BDAA O=C(Nc1cnns1)c1cscn1 166371463 CUCSJGFXNAKTGP-UHFFFAOYSA-N 212.259 1.247 0 50 BDAA Cc1ccc(C2=C3[C@@H](C=CS3(=O)=O)ON2)cc1 669371923 FPSGVHVCTZSMGF-SNVBAGLBSA-N 249.291 1.509 0 50 BDAA CC(C)[C@H](C)NC(=O)NC[C@@]12CC[C@H]1CCN2 725263225 XQEYHHSMSPRKBV-GVXVVHGQSA-N 239.363 1.472 0 50 BDAA OCCCCCc1nc(-c2ccncc2)no1 1248885976 XNLSZBFTYWQFOB-UHFFFAOYSA-N 233.271 1.837 0 50 BDAA O=C(O)Cc1c(C(=O)O)[nH]c2ccccc12 34354 CRMJDDJAUJZUDJ-UHFFFAOYSA-N 219.196 1.493 0 50 BDAA biogenic,in-vitro OC[C@H](O)CNC1CCC2(CCCCC2)CC1 408259706 PKGHZMZGLGIDON-CYBMUJFWSA-N 241.375 1.822 0 50 BDAA O=C(O)c1cnc2cnc(Br)cn12 217391798 PCAKPBMTPAECIY-UHFFFAOYSA-N 242.032 1.190 0 50 BDAA in-vitro CCC[C@@H](Nc1nccn2nnnc12)C1CCC1 566548686 PPLCYPUGEKDGPF-SNVBAGLBSA-N 246.318 1.900 0 50 BDAA CCCOc1ccc(N2C(=O)C=CC2=O)cc1 2568844 OVDHKYNXUCBNMQ-UHFFFAOYSA-N 231.251 1.905 0 50 BDAA in-vitro NC(=O)C[C@H](CC(=O)O)c1ccc(Cl)cc1 5240098 NLCJVRPOYTZTMS-MRVPVSSYSA-N 241.674 1.774 0 50 BDAA in-vitro CCC(=O)N[C@H]1COCc2ccccc21 334847658 OOUFKMZJKYUSKL-NSHDSACASA-N 205.257 1.784 0 50 BDAA CC(C)(C)OC(=O)N[C@H]1CCC[C@@H](O)C1 22015932 IUKYKMHCKDLTJC-DTWKUNHWSA-N 215.293 1.815 0 50 BDAA in-vitro Cc1cc[nH]c1C(=O)N[C@H](C)C[C@H]1CCOC1 797930860 WZOMMYJHHXKREK-GHMZBOCLSA-N 236.315 1.868 0 50 BDAA CCOC(=O)c1cc2cc[nH]c2cc1N 34415306 AYKVDBDWLMMDQY-UHFFFAOYSA-N 204.229 1.927 0 50 BDAA in-vitro Cc1nc(C)c(C(=O)N2C[C@@H]3C[C@]3(C)C2)o1 1772818136 MZEGPWCHPDTSNX-JOYOIKCWSA-N 220.272 1.773 0 50 BDAA CS(=O)(=O)N1CCc2c1ccc(Cl)c2F 1772572616 KXLJXBPKWVQEBC-UHFFFAOYSA-N 249.694 1.801 0 50 BDAA Cc1cnnc(N(C)CCc2cnn(C)c2)c1C 1857673736 SZUMDHHBNCBKHS-UHFFFAOYSA-N 245.330 1.506 0 50 BDAA CCNC(=O)[C@H](C)Oc1ccc(C)cc1 13005163 HSFPDMCFCQKSBK-JTQLQIEISA-N 207.273 1.898 0 50 BDAA C=CC(=O)NC[C@@H]1CC[C@@]2(CO[C@H](C)C2)O1 952881375 LRPCNGRGUKAYTG-JFGNBEQYSA-N 225.288 1.015 0 50 BDAA Cn1nc(C(=O)N[C@@H]2C[C@]2(C)C2(C)CC2)cc1N 1875392376 GFZQNLUOIGDWQO-RNCFNFMXSA-N 248.330 1.311 0 50 BDAA C=CC(=O)N1CCOc2c(F)cccc2C1 888098495 JKRMIIKLKVEDJC-UHFFFAOYSA-N 221.231 1.733 0 50 BDAA CCOC(=O)Cc1ccc(C(=O)OCC)cc1 38998311 SVEHRHHIEOHRGJ-UHFFFAOYSA-N 236.267 1.969 0 50 BDAA CCc1cn(CCc2nnn(C(C)(C)C)n2)cn1 1190104025 OKCZFCSCWMMDJO-UHFFFAOYSA-N 248.334 1.430 0 50 BDAA COc1ccc2c(c1)NC(=O)O[C@@]21CCNC1 259432180 KKMZVSYLMQAQPG-GFCCVEGCSA-N 234.255 1.446 0 50 BDAA CC(=O)c1cncc(C2=NC(C)(C)CO2)c1 336822 SJAWBJXHGBZSRK-UHFFFAOYSA-N 218.256 1.840 0 50 BDAA O=C(Nc1cnn[nH]1)c1ccc(C2CCC2)nc1 2325769916 QFEKEDZDHVTPML-UHFFFAOYSA-N 243.270 1.720 0 50 BDAA COc1c(O)cnn(Cc2ccccc2)c1=O 211306 LQMYOKCSKXMSAG-UHFFFAOYSA-N 232.239 1.006 0 50 BDAA C[C@@]1(C(=O)O)CC(=O)N=C2C=CC(Cl)=CN21 236013 DQIFVTBOJFSIHQ-JTQLQIEISA-N 240.646 1.111 0 50 BDAA CSc1nc2nc3c(cn2n1)C(=O)CCC3 2214521 KVAIIUWIOHWIQZ-UHFFFAOYSA-N 234.284 1.365 0 50 BDAA N[C@H](C(=O)O)c1ccccc1Br 2582464 PTWAPNNQAOAJDI-ZETCQYMHSA-N 230.061 1.534 0 50 BDAA biogenic,in-vitro CCOCCN1Cc2ccccc2CCC1=O 2356165782 OCMCTSNSVKOEEO-UHFFFAOYSA-N 233.311 1.998 0 50 BDAA O=C(O)COc1ccc(N2CCCC2=O)cc1 4218676 ZJAZOQRDYBOLBW-UHFFFAOYSA-N 235.239 1.277 0 50 BDAA C[C@@H](C(=O)O)[C@@](C)(C(=O)O)c1ccccc1 4825706 ZVAMSWXABJPVQH-QPUJVOFHSA-N 222.240 1.750 0 50 BDAA CCCc1c(C(=O)OCC)cnc2ncnn12 9135031 MNMVQXYGCYVEHI-UHFFFAOYSA-N 234.259 1.254 0 50 BDAA CC(C)=CC(=O)N1CCC2(CC1)CNC(=O)C2 65453049 DCAVJZKSCUMAFI-UHFFFAOYSA-N 236.315 1.081 0 50 BDAA C/C=C/CC(=O)NCC[C@@H]1CN(CC)CCO1 67921043 CSPKIUHWHKFKRA-OGOUPESXSA-N 240.347 1.180 0 50 BDAA CC(C)CCSc1nc(O)cc(=O)[nH]1 18118492 YUAXLASWSDPSBU-UHFFFAOYSA-N 214.290 1.614 0 50 BDAA CCOCCCN(CCN)Cc1ccco1 32919829 AQCRTAGHKIXQCX-UHFFFAOYSA-N 226.320 1.467 0 50 BDAA CN(C)c1ccccc1-c1cncc(C(=O)O)n1 75917380 CDJMBRWYVLOGAJ-UHFFFAOYSA-N 243.266 1.908 0 50 BDAA C[C@@H]1CN(C(=O)/C=C/c2ccccc2F)CCN1 328596383 MBRLGHXUKIQROR-XUIVZRPNSA-N 248.301 1.659 0 50 BDAA CCCN(CC1CC1)C(=O)C[C@H](N)C1CC1 123624423 FWTSABBCFXTPKW-LBPRGKRZSA-N 224.348 1.762 0 50 BDAA CN1CN(C[C@@H]2C[C@H]2c2ccccc2)CC1=O 334726578 DTENWPZNVGTEIX-STQMWFEESA-N 230.311 1.522 0 50 BDAA O=C(NC1CCCC1)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O 223040422 GZOFISGEEDYDIM-FSZOTQKASA-N 249.310 1.568 0 50 BDAA COC(=O)c1ccc2c(c1)CN(C)CC2 82791820 CDNLQQWJIPRYEA-UHFFFAOYSA-N 205.257 1.461 0 50 BDAA O=C(O)CCN1CCn2c1nc1ccccc12 195750680 IINTYEYRMBVMIW-UHFFFAOYSA-N 231.255 1.331 0 50 BDAA biogenic C[C@H](C1CC1)N(C)c1nc(C2CC2)nc(=N)[nH]1 383729947 WRNPFNDIGHTQGO-SSDOTTSWSA-N 233.319 1.396 0 50 BDAA CC[C@H](NC(=O)c1cnc(C)nc1)[C@H]1C[C@H](O)C1 244716262 LLYOHJOZZSPTPX-DLOVCJGASA-N 249.314 1.064 0 50 BDAA O=C(O)[C@H]1[C@H]2C=C[C@H]3[C@H]2[C@@H]2[C@@H]1C=C[C@H]2[C@@H]3C(=O)O 247379320 IWODBGOLHQAYHC-TVBNVHSDSA-N 246.262 1.252 0 50 BDAA Cc1c([C@H](C)NC(=O)[C@@H]2C[C@H]2C)cnn1C 248754774 IUMOGDFZVXYZHO-KHQFGBGNSA-N 221.304 1.562 0 50 BDAA CCCc1cnc(N2CC[C@@H](CN)C2)nc1 259411514 WEILSDAOFMZORZ-JTQLQIEISA-N 220.320 1.214 0 50 BDAA CNC(=O)COc1ccc(-c2cncnc2)cc1 534674559 GJRYENTXCGEQPU-UHFFFAOYSA-N 243.266 1.268 0 50 BDAA O=C1COc2c(Br)cncc2N1 214944053 WJTHUCAXNQXCBO-UHFFFAOYSA-N 229.033 1.175 0 50 BDAA Cc1cccc2c(N3CCCC3)nc(CN)nc12 299799105 POAFHQIBCIBSKM-UHFFFAOYSA-N 242.326 1.997 0 50 BDAA COCC(C)(C)CNc1nccc(N(C)C)n1 488703094 VYZWRYMMPBDMMG-UHFFFAOYSA-N 238.335 1.627 0 50 BDAA O=c1ccccn1CCCNC1CCOCC1 670467506 MZYLYOVTHJPHPK-UHFFFAOYSA-N 236.315 1.007 0 50 BDAA Cc1ccc2n[nH]cc2c1[C@@H]1CC[C@H](CN)CN1 757211101 JDHDSVVUIAAFRE-MFKMUULPSA-N 244.342 1.871 0 50 BDAA O=C(Cc1cccnc1)NC1(C(=O)O)CCCC1 54289769 CIRKFVYBGBZBIU-UHFFFAOYSA-N 248.282 1.138 0 50 BDAA CC(C)[C@@H]1OCC[C@@H]1C(=O)NC(C)(C)[C@H](C)O 408400478 SMHYNPADCFBXGD-DCAQKATOSA-N 243.347 1.323 0 50 BDAA C[C@@H](O)C(=O)N1CCC[C@H]1c1cccc(F)c1 270762546 MZTIIKWLFNJBQR-SKDRFNHKSA-N 237.274 1.870 0 50 BDAA CO[C@H](C)C(=O)Nc1ccc(C(=O)O)cc1C 168577565 OBBBLCCSKHURBX-MRVPVSSYSA-N 237.255 1.667 0 50 BDAA CCOCCCN1CC[C@@H](N)[C@@H](C)C1 169616687 AMSJCLFYWQBSTK-WDEREUQCSA-N 200.326 1.082 0 50 BDAA in-vitro CC(C)(C)CCNC[C@@]1(O)CCOC1 188176955 JTNYMDXMSKJDMD-NSHDSACASA-N 201.310 1.164 0 50 BDAA CSC[C@@H](C)C(=O)Nc1nccc(C)n1 194678438 DEVJSWRIIGYXNH-SSDOTTSWSA-N 225.317 1.723 0 50 BDAA CCc1cn(CC(=O)N2CCC(C)CC2)cn1 1641418556 FCOQQGXESWTPJA-UHFFFAOYSA-N 235.331 1.704 0 50 BDAA COc1ccnc(C(=O)NC[C@@H]2CC2(F)F)c1 1857689034 CBXCWBAWMZLMAK-ZETCQYMHSA-N 242.225 1.475 0 50 BDAA CC(C)C[C@@H](CC(=O)O)NC(=O)c1cnc[nH]1 218616702 QGMQHKHKBHWLSK-QMMMGPOBSA-N 239.275 1.029 0 50 BDAA C[C@H](CN(C)C)n1ccnc1-c1ccc(O)nc1 1875241272 SNRIYSLGLFGZOI-SNVBAGLBSA-N 246.314 1.773 0 50 BDAA NC(=O)C1(c2cccc(Br)c2)CC1 32759413 ZYCUXFZMAUTWTI-UHFFFAOYSA-N 240.100 1.966 0 50 BDAA in-vitro C[C@@H](Sc1nnnn1C)C(F)(F)F 134576961 VKHCACAPCWOROX-GSVOUGTGSA-N 212.200 1.253 0 50 BDAA Cc1ccc(NC(=O)[C@@H](C)Cn2cncn2)cc1 12420416 AHRLVMPMNDGLQL-NSHDSACASA-N 244.298 1.861 0 50 BDAA Cc1ccccc1CS(=O)(=O)N1CCCC1 16578087 DBZQCPUWUZACLZ-UHFFFAOYSA-N 239.340 1.921 0 50 BDAA O=C(N[C@@H]1C[C@@H](O)c2ccccc21)C(F)(F)F 200937215 KNYCCPSQQQDWMZ-RKDXNWHRSA-N 245.200 1.843 0 50 BDAA Cc1[nH]c(C)c(CN(C)C)c1CN(C)C 1589978 IWCTUQVJGXUFIL-UHFFFAOYSA-N 209.337 1.755 0 50 BDAA in-vitro CCOc1ccc(CN2C[C@H]3CCN[C@H]3C2)cn1 253381205 CZGUWXZXXMQVNT-OLZOCXBDSA-N 247.342 1.274 0 50 BDAA C[C@@H]1COC[C@@H]1N[C@@H]1c2ccccc2C[C@@H]1O 924766381 QTOBGXCOQGAMAV-IGJVIKARSA-N 233.311 1.269 0 50 BDAA C=C=CCNC(=O)NCCOCC(F)(F)F 952883966 UOGSJMVXJXDUFK-UHFFFAOYSA-N 238.209 1.206 0 50 BDAA CNC(=O)c1cc(C)n2ncc(C(C)C)c2n1 1875321483 KBKMTYRPQOGKFK-UHFFFAOYSA-N 232.287 1.521 0 50 BDAA CC[C@H](C)[C@H](NC(=O)[C@H]1C[C@@H]1C)C(=O)OC 248244304 GCUPWZOCRWJRMR-XKNYDFJKSA-N 227.304 1.346 0 50 BDAA C[C@H]1CN(Cc2ccccc2)[C@H](C)CN1 38338227 WJTCHBVEUFDSIK-NWDGAFQWSA-N 204.317 1.869 0 50 BDAA in-vitro CN1CCN([C@H]2CCN(Cc3ccoc3)C2)CC1 97729753 KAEXZCMYGQYCTL-AWEZNQCLSA-N 249.358 1.101 0 50 BDAA O=C(c1ccc[nH]1)N1CCC[C@@]2(CCNC2)C1 67868102 WPVUOQUYGBAASW-ZDUSSCGKSA-N 233.315 1.230 0 50 BDAA Cc1nsc(N[C@@H](CO)C2CCCC2)n1 309071852 DZKUMWCUIHMLMC-VIFPVBQESA-N 227.333 1.810 0 50 BDAA O=C(OCCc1cnn[nH]1)[C@@H]1CCCC2(CC2)C1 850859708 SAZOSAICSVYYCB-SNVBAGLBSA-N 249.314 1.861 0 50 BDAA O=C(O)CNC(=O)c1cc2ccccc2cc1O 72530 NBCRYERAYJIPBX-UHFFFAOYSA-N 245.234 1.360 0 50 BDAA CCc1ccccc1OCC(=O)N1CCOCC1 131476 OHBNIJCKIIYSBQ-UHFFFAOYSA-N 249.310 1.487 0 50 BDAA O[C@@H]1CCCN(Cc2c(F)cccc2F)C1 212119 WSHIPNRHYYRNPM-SECBINFHSA-N 227.254 1.922 0 50 BDAA COc1ccc([C@@H](C)NC(C)=O)cc1OC 450836 XAXJNHQJMROLIE-MRVPVSSYSA-N 223.272 1.901 0 50 BDAA CCCOn1nnnc1-c1ccccc1 2866242 KZCTVABFKIRYKS-UHFFFAOYSA-N 204.233 1.179 0 50 BDAA c1nc(CC2CC2)c([C@]23CNC[C@H]2COC3)o1 2356168393 BEIBETABPWFFNH-GWCFXTLKSA-N 234.299 1.115 0 50 BDAA Cc1ccc(N)c([C@H]2COC(=O)C2=N)c1 4649582 SJOAGRYXRIHBKI-MRVPVSSYSA-N 204.229 1.237 0 50 BDAA COC(=O)[C@@H]1CCCC[C@H]1C(=O)OC 4825553 AIACXWOETVLBIA-HTQZYQBOSA-N 200.234 1.139 0 50 BDAA Cc1cc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)no1 100815167 YRCVTNZXXCNPEO-RKDXNWHRSA-N 234.255 1.663 0 50 BDAA O=C(O)C[C@@H](O)Cc1cc(F)c(F)cc1F 22010202 WHFKHBXZZAXQOD-LURJTMIESA-N 234.173 1.482 0 50 BDAA CS[C@@H](CO)[C@@H](C)Nc1cnccn1 135302199 DDKJJBWULGXCNL-SFYZADRCSA-N 213.306 1.001 0 50 BDAA O=C1OCc2ccccc2N1C1CCNCC1 21987718 QKTKCZPATIBTBT-UHFFFAOYSA-N 232.283 1.895 0 50 BDAA CCCN1CCN(CC=C(C)C)[C@@H](CCO)C1 23153374 NJZUEKCWMPOTRE-AWEZNQCLSA-N 240.391 1.731 0 50 BDAA NC[C@H]1[C@H]2CC[C@H]1N(Cc1ccccc1)C2 307522065 BPHALVVZXICLHW-MELADBBJSA-N 216.328 1.856 0 50 BDAA Cc1noc(CN(C)Cc2cnn(C(C)C)c2)n1 67774564 NYFMXJRHFOCKJH-UHFFFAOYSA-N 249.318 1.787 0 50 BDAA CON(C)C(=O)c1ccc2nc(S)oc2c1 118754944 GFTGSOWJZRMVNK-UHFFFAOYSA-N 238.268 1.750 0 50 BDAA C[C@H]1C[C@@H](O)N(c2ccccc2)C(=S)N1 16676152 CHCPDPGIFZTNMX-WCBMZHEXSA-N 222.313 1.478 0 50 BDAA CCCN1CCC(N2CCC[C@H]2CO)CC1 757213 QALZMFJJONMUEY-ZDUSSCGKSA-N 226.364 1.318 0 50 BDAA CN1CC[C@H]2CCN(c3ccc(F)cn3)[C@H]2C1 252502830 UUHMAHSQLWEZEB-JQWIXIFHSA-N 235.306 1.751 0 50 BDAA Nc1cc(-c2cccc3ccnn23)ccn1 72168057 YMTPLEOCNNGOIG-UHFFFAOYSA-N 210.240 1.979 0 50 BDAA C[C@H](CN)C(=O)N1CCc2cccc(F)c21 335015052 WXBFWCHRNSDSMX-MRVPVSSYSA-N 222.263 1.310 0 50 BDAA CCCCCSc1c[nH]c(=O)[nH]c1=O 71774014 RAPYAIXIIWONHL-UHFFFAOYSA-N 214.290 1.346 0 50 BDAA C[C@@H](Cc1ccc(O)cc1)NCC1(O)CCC1 127361268 AHGNPFIBMSJKLU-NSHDSACASA-N 235.327 1.828 0 50 BDAA CC[C@](C)(CC(=O)O)NC(=O)[C@H]1C[C@@H]1C1CC1 237115324 JQCXNEOCUUUZRG-GBIKHYSHSA-N 239.315 1.792 0 50 BDAA CC(=O)CCC(=O)Nc1cn(C)nc1C(C)C 282274256 QABPSDAYQLLKLV-UHFFFAOYSA-N 237.303 1.851 0 50 BDAA O=C1CC[C@@H]2CNCC[C@@H]2N1Cc1ccccn1 160012636 VGSTVPSPCPLXPF-YPMHNXCESA-N 245.326 1.182 0 50 BDAA CNc1cnn(Cc2ccccc2)c(=O)c1 232374631 NVNXKQXOCDEMBW-UHFFFAOYSA-N 215.256 1.333 0 50 BDAA Cc1cc(C(=O)N[C@H](CN)C2CCCC2)on1 235808180 PBNJELIPASERNM-SNVBAGLBSA-N 237.303 1.230 0 50 BDAA COc1cc(F)cc(NC(=O)[C@H]2CCNC2)c1 237115362 SMRZUEQJZDCWSH-QMMMGPOBSA-N 238.262 1.382 0 50 BDAA COc1cccc(Br)c1C(N)=O 95930649 RJASMINSPMLOQL-UHFFFAOYSA-N 230.061 1.557 0 50 BDAA COc1ccccc1-n1ncnc1-c1ccon1 91896678 VTXOFJVIJHCPSK-UHFFFAOYSA-N 242.238 1.931 0 50 BDAA O=S1(=O)C[C@H]2[C@H]3C=C[C@@H]([C@H]4C=C[C@H]43)[C@H]2C1 247355912 XVHVDAARNKCOKB-ROUNHJLISA-N 222.309 1.265 0 50 BDAA Cc1cc2c[nH]nc2cc1[C@H]1CC[C@@H](N)CN1 757207377 AGXTVAYSGVYUNB-ZYHUDNBSSA-N 230.315 1.623 0 50 BDAA CCOCC(=O)N1CCCC[C@H]1CCCOC 952965567 AQYSLWRQNZFWJD-LBPRGKRZSA-N 243.347 1.831 0 50 BDAA Cc1csc(C(=O)NCc2n[nH]cc2C)n1 1857529028 HXNAPMQNQIGEKX-UHFFFAOYSA-N 236.300 1.413 0 50 BDAA C[C@@H]1CC[C@@H](O)CN1C(=O)OC(C)(C)C 96029367 MHIXYMAYESKVIK-RKDXNWHRSA-N 215.293 1.767 0 50 BDAA in-vitro CCOC(CNCc1cccnc1)OCC 71782802 YXWKUCRKSMPHCE-UHFFFAOYSA-N 224.304 1.570 0 50 BDAA in-vitro CS(=O)(=O)c1ccc(-c2nccc(N)n2)cc1 83265546 SMDNCGXPFAJILI-UHFFFAOYSA-N 249.295 1.129 0 50 BDAA CC1(C)CCC(S(=O)(=O)CCCO)CC1 408274719 NTFRKTFRXHIDMG-UHFFFAOYSA-N 234.361 1.752 0 50 BDAA CCn1cnc2c(NCCC(C)(C)O)ncnc21 274771598 MVUNTMBINQFBDY-UHFFFAOYSA-N 249.318 1.419 0 50 BDAA CO[C@H](C(=O)O)C(=O)Nc1cc(F)cc(F)c1 713192583 TYXGHBAICGGKKJ-QMMMGPOBSA-N 245.181 1.003 0 50 BDAA C[C@@H](NC(=O)OCC(F)(F)F)c1ncccn1 1775987649 STQOHTAYMRRJEK-ZCFIWIBFSA-N 249.192 1.826 0 50 BDAA c1cn(CCN2CCN(CC3CCC3)CC2)cn1 1506430595 XMTHLVNBNOKLON-UHFFFAOYSA-N 248.374 1.301 0 50 BDAA CC(C)(C)OC(=O)NC1CCNCC1 129481 CKXZPVPIDOJLLM-UHFFFAOYSA-N 200.282 1.263 0 50 BDAA in-vitro O=C(O)c1c[nH]c2ccc(Cl)cc2c1=O 117338 CDPXSMNKRFLXHU-UHFFFAOYSA-N 223.615 1.880 0 50 BDAA in-vitro CCc1nccn1-c1nc(OC)ccc1N 227776889 VVQPIWQIOIEEMN-UHFFFAOYSA-N 218.260 1.421 0 50 BDAA O=C1NCCN1c1cccc(Br)c1 8729831 YWUYVOVMNCGEQZ-UHFFFAOYSA-N 241.088 1.979 0 50 BDAA in-vitro O=C(O)Cn1ccc2ccccc2c1=O 32301949 SMAQTXRPPCAWTK-UHFFFAOYSA-N 203.197 1.086 0 50 BDAA in-vitro C[C@H](O)CN(C[C@@H](C)O)C[C@H]1CC=CCC1 4612457 OBFTVZRVSNHQDB-XQQFMLRXSA-N 227.348 1.406 0 50 BDAA CN1CCCN(Cc2cccc(F)c2)CC1 19536772 STEZMSBIRVCTTH-UHFFFAOYSA-N 222.307 1.963 0 50 BDAA S=C(NCC1CCNCC1)Nc1ccccc1 19808700 FILKYFZXTDXVHN-UHFFFAOYSA-N 249.383 1.973 0 50 BDAA O=C(Nc1ccc(O)cc1)[C@@H]1CCCO1 1066407 CMEHSQAUWFGBLA-JTQLQIEISA-N 207.229 1.510 0 50 BDAA in-vitro CCOC(=O)[C@@H]1Cc2ccc(OC)cc2N1 16698097 KNISIFVFJLUGGU-NSHDSACASA-N 221.256 1.595 0 50 BDAA in-vitro CC1(C)C[C@H]1C(=O)N(CC(=O)O)C1CC1 232903933 GDIBOOAZGSNTAK-QMMMGPOBSA-N 211.261 1.108 0 50 BDAA O=C(N=c1cc[nH]c2cccnc12)[C@H]1CCCO1 821654664 PWLVMUIGLJGTSS-LLVKDONJSA-N 243.266 1.169 0 50 BDAA CC(C)(C)OC(=O)c1cnn2cc(C=O)cnc12 1857784333 JSHIXQKEKAMABY-UHFFFAOYSA-N 247.254 1.497 0 50 BDAA C=CC(=O)NCc1ccc2c(c1)COCC2 1875367868 VBHAHSHLHFRIQS-UHFFFAOYSA-N 217.268 1.562 0 50 BDAA C=CC(=O)N[C@H]1CCN(c2cccc(C)c2)C1 1875368085 PABKGDRVNNFKHJ-LBPRGKRZSA-N 230.311 1.876 0 50 BDAA C[C@@H]1CO[C@@H](C(=O)NCc2ccco2)C1 887576618 VAFYIRMBUIBZER-WCBMZHEXSA-N 209.245 1.321 0 50 BDAA O=c1cnc(-c2noc(CC3CCCC3)n2)c[nH]1 1775999357 PHTXUJGCEQZBGW-UHFFFAOYSA-N 246.270 1.553 0 50 BDAA OCCCN1CCO[C@H](c2ccc(F)cc2)C1 51688887 ZJYYLJCNMOXLSY-ZDUSSCGKSA-N 239.290 1.581 0 50 BDAA CC1(C)CN=C(O)CN1C(=O)c1ccncc1 328589345 RJEJVRBFAFEFKJ-UHFFFAOYSA-N 233.271 1.273 0 50 BDAA CCSC[C@H](C)N1C[C@H]2[C@@H](C1)[C@@H]2C(=O)O 823421463 HYQUMTLLBHPQDX-AXTSPUMRSA-N 229.345 1.390 0 50 BDAA CCCNC(=O)C(=O)c1c[nH]c2ccccc12 4163077 TVPXAYVVVLTHNN-UHFFFAOYSA-N 230.267 1.877 0 50 BDAA O=C(C1CC1)N1CCC(C2(C(=O)O)CC2)CC1 2325780913 XSLGGFJSHUPOKO-UHFFFAOYSA-N 237.299 1.500 0 50 BDAA NNc1ccc(Cc2ccc(NN)cc2)cc1 155268 JMOLOPXLAKUDFE-UHFFFAOYSA-N 228.299 1.849 0 50 BDAA in-vitro O[C@@H](COCc1ccccc1)CN1CCCC1 177592 GPGFZYXTSUJNFM-CQSZACIVSA-N 235.327 1.660 0 50 BDAA Nc1ccc(Cc2ccc(N)c(O)c2)cc1O 328448 RCYNJDVUURMJOZ-UHFFFAOYSA-N 230.267 1.853 0 50 BDAA O=C(O)c1cc(OC(F)(F)F)ccc1O 2572872 HNYMLXYADOZCNY-UHFFFAOYSA-N 222.118 1.989 0 50 BDAA Cc1ccc(S(=O)(=O)NC2CC2)cc1 2738412 PFGWZABBMVYDBP-UHFFFAOYSA-N 211.286 1.436 0 50 BDAA CCOc1ccc(Cc2nnn[nH]2)cc1 4724489 AICRKWNKCUGGOF-UHFFFAOYSA-N 204.233 1.189 0 50 BDAA NC(=O)[C@H]1CCCN(Cc2ccccc2)C1 6667564 QKDBCVUPRORMPD-LBPRGKRZSA-N 218.300 1.384 0 50 BDAA COc1cc(-c2ccc(=O)[nH]n2)ccc1O 26420340 RQSRGVSARMICCB-UHFFFAOYSA-N 218.212 1.151 0 50 BDAA CCCCc1n[nH]c(=O)n1-c1ccccc1OC 65372762 GMBIOSAZNOYXKT-UHFFFAOYSA-N 247.298 1.912 0 50 BDAA COC(=O)c1ccc(-n2cncn2)c(F)c1 4109947 KXDQCVZGWJKRMH-UHFFFAOYSA-N 221.191 1.193 0 50 BDAA c1csc(N2CCC(NC3CC3)CC2)n1 134746582 IDCVWPVNIFIRIW-UHFFFAOYSA-N 223.345 1.864 0 50 BDAA COC(=O)c1sccc1O[C@@H](C)C(C)=O 170202 OFDOMMHJXSNKOP-ZETCQYMHSA-N 228.269 1.891 0 50 BDAA in-vitro CC(C)OC(=O)CCC(=O)OC(C)C 1556516 YPLYFEUBZLLLIY-UHFFFAOYSA-N 202.250 1.670 0 50 BDAA biogenic CCOC(=O)c1cnn2cc(C)cnc12 2534325 YCOBGQDUPCSSED-UHFFFAOYSA-N 205.217 1.214 0 50 BDAA in-vitro CC(C)[C@H]1OCC[C@@H]1CNCc1ccnn1C 328627130 MKLMMIIFGIENIG-DGCLKSJQSA-N 237.347 1.571 0 50 BDAA C[C@@H]1COc2c(Br)cnn2C1 215482617 SARSDVCLMKIFEW-YFKPBYRVSA-N 217.066 1.674 0 50 BDAA C[C@@H]1CC[C@@H](N[C@@H]2CCCCNC2=O)C1 23280891 RLFHTJXOVOJYET-GMTAPVOTSA-N 210.321 1.433 0 50 BDAA CNCC(=O)N1CCC[C@@H](Oc2ccccc2)C1 370802104 AZANZZJFURVULV-CYBMUJFWSA-N 248.326 1.276 0 50 BDAA C[C@H](CN)C(=O)N1CCc2c(F)cccc21 335549605 LIYHDFLMPMWVLW-MRVPVSSYSA-N 222.263 1.310 0 50 BDAA O=C(CN1CCCc2n[nH]cc21)NC1CCCC1 333240416 IJIWSBKYNUQEPR-UHFFFAOYSA-N 248.330 1.221 0 50 BDAA Cc1ccn(C)c1C(=O)N1CC[C@@](C)(F)C1 335840692 RAFGSMITGGLRFG-GFCCVEGCSA-N 224.279 1.908 0 50 BDAA C[C@H](N[C@@H]1C[C@H](O)C1(C)C)c1cc2n(n1)CCC2 333935722 JUGXRVGOVFEFRK-BIMULSAOSA-N 249.358 1.639 0 50 BDAA Cc1nc(N[C@H]2CC2(C)C)cc2nncn12 334124938 OKRINZCNCVCXFT-QMMMGPOBSA-N 217.276 1.643 0 50 BDAA O=C1NCc2c1cc(Cl)nc2Cl 89212243 HCTXYCGMWHOAGN-UHFFFAOYSA-N 203.028 1.632 0 50 BDAA CCOC(=O)NCCCCNC(C)(C)C 96027319 CTBCQXKNTQGKQJ-UHFFFAOYSA-N 216.325 1.901 0 50 BDAA Cc1cc(F)cc(N[C@H]2CCNC2=O)c1 178793015 FUFLXFHRZJRMGA-JTQLQIEISA-N 208.236 1.435 0 50 BDAA Cc1cccc(C)c1OC1CN(C(=O)[C@H](C)N)C1 91656543 SBLIWCAQBUYUDN-NSHDSACASA-N 248.326 1.240 0 50 BDAA Cc1cc(-c2ncccc2C(=O)N(C)C)n[nH]1 534660498 ZBYHSEMQFIWUEU-UHFFFAOYSA-N 230.271 1.482 0 50 BDAA O=C(NCCc1ncc[nH]1)[C@@H]1CC12CCC2 534633539 GZMROYCXXZFUGG-VIFPVBQESA-N 219.288 1.259 0 50 BDAA COC(=O)c1cc(-c2cc[nH]n2)cc([N+](=O)[O-])c1 386180355 UEBPDOPIANRRLO-UHFFFAOYSA-N 247.210 1.772 0 50 BDAA COC(=O)[C@@H]1C[C@@H](N)CCC12CCCC2 725360342 SKBNSAKGJBVALW-UWVGGRQHSA-N 211.305 1.847 0 50 BDAA CCOC(=O)C(=O)c1cc(F)ccc1OC 41246778 ROBOUAVAPGXKKB-UHFFFAOYSA-N 226.203 1.580 0 50 BDAA in-vitro C[C@H](NC(=O)CCn1cnnn1)C1=CCCCC1 670449503 WWIJSPQZGJWNMV-JTQLQIEISA-N 249.318 1.068 0 50 BDAA C=CC(=O)N1CCCN(c2ncccc2F)CC1 1335288126 VEIHELSVJGLCMV-UHFFFAOYSA-N 249.289 1.445 0 50 BDAA COC[C@H](O)CN[C@H]1c2ccccc2C[C@H]1C 241287451 LLJQEETWRSFNIQ-MPKXVKKWSA-N 235.327 1.517 0 50 BDAA O=C1COc2c(Br)cc(F)cc2N1 62534547 HJRUFERPJSHNNB-UHFFFAOYSA-N 246.035 1.919 0 50 BDAA in-vitro CC(C)(C)OC(=O)NCCOCCC(=O)O 83254074 YGNSGMAPLOVGIU-UHFFFAOYSA-N 233.264 1.002 0 50 BDAA in-vitro O=C(O)c1c(Br)ccnc1F 95628499 JHWSPGKURCYLMN-UHFFFAOYSA-N 219.997 1.681 0 50 BDAA in-vitro C[C@H](NC(=O)[C@@]1(C)CCCO1)c1ccon1 408095101 LCAPBGLFGYCGJI-GZMMTYOYSA-N 224.260 1.421 0 50 BDAA C=CC(=O)N[C@@H]1[C@H]2CCO[C@H]2C12CCC2 585086935 VLJZADKKFPBXRN-FBIMIBRVSA-N 207.273 1.246 0 50 BDAA CCOC(=O)C(=O)Nc1cc(Cl)ccn1 1857800402 ICWNJCXYIXIICZ-UHFFFAOYSA-N 228.635 1.237 0 50 BDAA CC(C)C[N@]1C[C@H]1C(=O)N1CCCCC1 1857741688 MBTGLWRCIRODRD-SMDDNHRTSA-N 210.321 1.339 0 50 BDAA O=S(=O)(c1cscn1)N1C[C@H]2CCC[C@@H]21 335349987 NGEWCNIGLCGTRR-SFYZADRCSA-N 244.341 1.316 0 50 BDAA CCOC(=O)c1nc(N)sc1Cl 17297459 JILQJAVCOAVWCC-UHFFFAOYSA-N 206.654 1.555 0 50 BDAA in-vitro COc1ccc2c(c1)[C@@H](CC(=O)O)C(=O)N2 19093636 KUMQZWGBZRNGQO-MRVPVSSYSA-N 221.212 1.206 0 50 BDAA in-vitro O=c1[nH]nc(Br)c2ccccc12 32254522 DHXVJJHOVGTNDK-UHFFFAOYSA-N 225.045 1.686 0 50 BDAA in-vitro CC(C)[C@H]1OCC[C@@H]1CNC(=O)c1cocn1 267377173 GMLOGDYUZQBVIM-MWLCHTKSSA-N 238.287 1.466 0 50 BDAA Cc1c(-c2ccccc2)n(O)c(C)[n+]1[O-] 5537322 VZTUAEPWFMTALY-UHFFFAOYSA-N 204.229 1.643 0 50 BDAA Cc1occc1C(=O)N1C[C@H](C)O[C@H](C)C1 16604949 GZXMRKQMLJPSEA-DTORHVGOSA-N 223.272 1.837 0 50 BDAA CN1CCC(NC(=O)Cc2ccccc2)CC1 16605149 IVKCLOOOVZJHQZ-UHFFFAOYSA-N 232.327 1.440 0 50 BDAA CC[C@H](C)Sc1nc(O)cc(=O)[nH]1 18227437 WWGZKYNFFKZCFX-YFKPBYRVSA-N 200.263 1.366 0 50 BDAA CSCCNC(=O)c1cc(C2CC2)n[nH]1 19222049 WXIWCFWGPPOGCH-UHFFFAOYSA-N 225.317 1.380 0 50 BDAA COc1cn(-c2ccc(F)cc2)c(CO)cc1=O 168440695 GXWOLZBRASBCRF-UHFFFAOYSA-N 249.241 1.478 0 50 BDAA CCCC1(c2ccccc2)C(=O)NC(=O)NC1=O 5649448 PZJHUAYFFQDUHV-UHFFFAOYSA-N 246.266 1.091 0 50 BDAA CCOP(=O)(CN(C)C(C)=O)OCC 2496168 NXWRDIVLWYMLLV-UHFFFAOYSA-N 223.209 1.688 0 50 BDAA CCOC(=O)c1cnc(N)c(Br)c1 19850896 WFPSELYOOKTXKC-UHFFFAOYSA-N 245.076 1.603 0 50 BDAA in-vitro O=C(O)C1(n2cnnc2)C[C@@H]2CCCC[C@H]2C1 1875280725 AQSTZDRICPVLHT-UWVGGRQHSA-N 235.287 1.658 0 50 BDAA C1CCN(c2noc([C@@]34CCCN(CC3)C4)n2)C1 1875392532 HFPGYFGNWFOVEP-ZDUSSCGKSA-N 248.330 1.407 0 50 BDAA O=C(OCc1ccccc1)[C@H]1CCCNC1 39644663 DMFIILJDODEYHQ-LBPRGKRZSA-N 219.284 1.729 0 50 BDAA in-vitro CC(C)[C@@H](N)CCN(C)c1ncnc2[nH]ccc12 420212759 XZALLNUEVOXXPZ-NSHDSACASA-N 247.346 1.768 0 50 BDAA NC(=O)c1cccc(OC(F)(F)F)c1O 238626127 ZJUDMXSNGMXGNQ-UHFFFAOYSA-N 221.134 1.390 0 50 BDAA CCC1=NN(C=O)[C@@](O)(c2ccc(OC)cc2)C1 295882 RZYKBNDPCOZUFA-ZDUSSCGKSA-N 248.282 1.468 0 50 BDAA O=C(c1c[nH]nc1OCC(F)(F)F)N1CCC1 2325789923 XGKIABNRXQJMQX-UHFFFAOYSA-N 249.192 1.197 0 50 BDAA Cc1nn(C(=O)c2cccnc2)c(C)c1C 206778 OEYQWHLWLLHMMA-UHFFFAOYSA-N 215.256 1.892 0 50 BDAA CCOC(=O)C(C(=O)OCC)c1ccccc1 1586421 FGYDHYCFHBSNPE-UHFFFAOYSA-N 236.267 1.896 0 50 BDAA O=C(O)[C@@H](c1ccccc1)[C@@H]1CCCCN1 2572599 INGSNVSERUZOAK-RYUDHWBXSA-N 219.284 1.997 0 50 BDAA endogenous,world CCCCc1nc2ccccc2c(=O)n1N 2873753 NSRXZRUNYJXNQS-UHFFFAOYSA-N 217.272 1.453 0 50 BDAA CCN(CC)C[C@H](O)Cc1ccccc1 4778088 HNOTZJFCQWBXLJ-CYBMUJFWSA-N 207.317 1.932 0 50 BDAA COc1ccccc1-c1nnc(S)[nH]1 9203708 UZISKSHYDXJAKY-UHFFFAOYSA-N 207.258 1.769 0 50 BDAA C[C@@H]1CCCCN1CCNC(=O)[C@H]1CCCO1 248106048 PEIFNWNJZFHQEA-VXGBXAGGSA-N 240.347 1.156 0 50 BDAA NCC(=O)NC[C@H]1CCCc2ccccc21 237973509 GBPKXWFJMVIHHZ-LLVKDONJSA-N 218.300 1.181 0 50 BDAA COCCNC(=O)[C@H](C)Oc1ccccc1C 33759305 NTANUXRTCIKAMD-NSHDSACASA-N 237.299 1.525 0 50 BDAA CCOC(=O)CNC(=O)c1ccc(F)cc1 2025895 ORYPVYDXVFBZSQ-UHFFFAOYSA-N 225.219 1.119 0 50 BDAA Cc1ccc2c(c1)NC(=O)C21CCNCC1 213563769 ARNQGNAHGXJEAS-UHFFFAOYSA-N 216.284 1.568 0 50 BDAA CC(=O)c1ccc(-c2ccc(=O)n(C)n2)cc1 96162508 NRHNKTNCOVXPKE-UHFFFAOYSA-N 228.251 1.650 0 50 BDAA O=c1c2cccc(F)c2ncn1[C@H]1CCCNC1 258134582 JFCYBJQUXUYDCZ-VIFPVBQESA-N 247.273 1.460 0 50 BDAA CC(C)=C1[C@@H]2C(=O)[C@H]3C[C@H]4C(=O)[C@@H]1[C@@H]1[C@H]4[C@H]3[C@@H]21 257358007 RFZWUZLCVYZLSR-KEUBDVMTSA-N 228.291 1.849 0 50 BDAA CC(C)ONC(=O)C1(c2ccccn2)CC1 868659215 UEWSTPIUWRAIEE-UHFFFAOYSA-N 220.272 1.569 0 50 BDAA C[C@H]1C(=O)Nc2ccc([S@](=O)O)cc21 675062606 YJRPKUQQLKFVAN-RXMQYKEDSA-N 211.242 1.323 0 50 BDAA Cc1ccc2n[nH]cc2c1[C@@H]1C[C@@H](C)[C@H](N)CN1 757213578 PRHBPHJMLSRTCP-XWIASGKRSA-N 244.342 1.869 0 50 BDAA C=CC(=O)N1CCC(Oc2ncc(C)cn2)CC1 1335287825 RXLSGCBJHQJJIX-UHFFFAOYSA-N 247.298 1.341 0 50 BDAA NCC(=O)c1cccc(Br)c1 53278235 LXFGLRAUAQVJCL-UHFFFAOYSA-N 214.062 1.591 0 50 BDAA in-vitro Cc1cscc1C(=O)N1CCCNCC1 86814967 LCXOKNPVKYPVGG-UHFFFAOYSA-N 224.329 1.492 0 50 BDAA CC1=NN(c2ccc(Cl)cn2)C(=O)C1 196797242 HJBQMCWDZRCSFI-UHFFFAOYSA-N 209.636 1.848 0 50 BDAA in-vitro C[C@H](NC(=O)c1cc(F)c[nH]1)c1cn[nH]c1 335249755 QVFBWFNIEMLOOX-LURJTMIESA-N 222.223 1.368 0 50 BDAA CC1(S(=O)(=O)N2CCC[C@](C)(F)C2)CC1 336300518 YRMOBMHEEMWEMV-VIFPVBQESA-N 235.324 1.693 0 50 BDAA COC(=O)c1c(N)ccc2c1OC[C@H]1C[C@H]21 142760976 HQVWUGJCQQJEQP-SVRRBLITSA-N 219.240 1.551 0 50 BDAA in-vitro CC(C)c1ccc(N2C(=O)CC(=O)NC2=O)cc1 2947147 IOKZEPVYTVBVRT-UHFFFAOYSA-N 246.266 1.783 0 50 BDAA C=CC(=O)Nc1cc2c(nc1O)CCCC2 863971126 GJUXGXZEYKJLOC-UHFFFAOYSA-N 218.256 1.791 0 50 BDAA C[C@H]1CN(C(=O)c2cccs2)C[C@H](C)O1 48751 JBOMQGRGBPERPS-IUCAKERBSA-N 225.313 1.998 0 50 BDAA NC(=O)NOCc1cccc(Cl)c1 1401966 NSIDPSMPRHGSKO-UHFFFAOYSA-N 200.625 1.440 0 50 BDAA O[C@H]1COCC[C@@H]1n1ccnc1-c1cccnc1 1875250327 PEFUIDUSWIDSHQ-RYUDHWBXSA-N 245.282 1.267 0 50 BDAA c1cn([C@@H]2COC3(CCNCC3)C2)c(C2CC2)n1 1875250789 HSBRYDJNPGVJGI-LBPRGKRZSA-N 247.342 1.844 0 50 BDAA CC(C)Oc1ccc([C@@H](N)C(=O)O)cc1 4234481 BKEGVDZZPXNCEV-SNVBAGLBSA-N 209.245 1.558 0 50 BDAA in-vitro Cc1cc(O)ccc1C(=O)N1CCC[C@H]1CO 153963091 NZHNUTVBQANESB-JTQLQIEISA-N 235.283 1.298 0 50 BDAA O=C(O)[C@H]1CCCC[C@H]1C1CCNCC1 1857778284 UZQBWGINWXITJU-QWRGUYRKSA-N 211.305 1.877 0 50 BDAA COCc1nc(-c2ccccc2)nn1C 2100482507 FAOYEQDRWSVLTD-UHFFFAOYSA-N 203.245 1.629 0 50 BDAA O=C(O)[C@@H]1OCCc2ccc(-c3cn[nH]c3)cc21 2325873544 KYSPRZOCGHLVMQ-GFCCVEGCSA-N 244.250 1.775 0 50 BDAA Cc1cc(C)nc(N(C#N)C(=S)N(C)C)n1 380942 YODZEACMIBRQDA-UHFFFAOYSA-N 235.316 1.227 0 50 BDAA C[C@H]1C(=O)NC(=O)[C@@]1(C)c1ccccc1 510399 BPAQZGAZYDCWAN-QPUJVOFHSA-N 203.241 1.237 0 50 BDAA CCOC(=O)CNC(=O)c1ccccc1Cl 2569422 QNFWTLCXVVBTGD-UHFFFAOYSA-N 241.674 1.633 0 50 BDAA biogenic,in-vitro Cc1cc(C(F)(F)F)nn1C[C@@H](C)C(=O)O 2731960 XPHVOMAZLMVCFI-RXMQYKEDSA-N 236.193 1.931 0 50 BDAA CCc1ccc(CN2C[C@@H](C(=O)O)CC2=O)cc1 2870471 YLEUWWPOJSSBGF-LBPRGKRZSA-N 247.294 1.682 0 50 BDAA Nc1ccc(NC(=O)C(F)(F)F)c(F)c1 67802542 HOTQJXIFPBWRLV-UHFFFAOYSA-N 222.141 1.909 0 50 BDAA NC(=O)c1ccc(-c2cccs2)nc1 32597981 SLQNXQSMGQASIJ-UHFFFAOYSA-N 204.254 1.909 0 50 BDAA COC(=O)c1cc(Br)c[nH]1 3883635 ZXFCRVGOHJHZNF-UHFFFAOYSA-N 204.023 1.564 0 50 BDAA biogenic CCOC(=O)[C@@H](C)Sc1cnccn1 4110177 WIZNUAZBKWKOSS-SSDOTTSWSA-N 212.274 1.520 0 50 BDAA COc1cccc(CN2CCC[C@@H](N)C2)c1 38539629 ZMINKSKHTHKJES-GFCCVEGCSA-N 220.316 1.618 0 50 BDAA COCC1CCN(C(=O)c2cnccc2N)CC1 127887133 JXDFAACZDMOOOT-UHFFFAOYSA-N 249.314 1.162 0 50 BDAA C[C@H]1CCN(Cc2ncc[nH]2)CC1(F)F 335291979 LQJLANFSKDHDLX-QMMMGPOBSA-N 215.247 1.887 0 50 BDAA Cc1nc(=N[C@@H](C(C)C)C(C)(C)O)s[nH]1 380248394 ORGQCLSYFZCJLP-QMMMGPOBSA-N 229.349 1.476 0 50 BDAA Cc1cc(=O)c(C(=O)NCc2ccncc2)c[nH]1 82308943 NBBGSQUMVIQWKV-UHFFFAOYSA-N 243.266 1.008 0 50 BDAA O=C(O)Cc1nc(C(F)(F)F)ccc1F 238609891 ZXWJKMDGJILYFY-UHFFFAOYSA-N 223.125 1.867 0 50 BDAA CONC(=O)NCc1cc(-c2ccccc2)on1 162776365 QXTNOLCFOYMGJG-UHFFFAOYSA-N 247.254 1.702 0 50 BDAA Cc1cncc(NC(=O)[C@@H]2CC2(F)F)c1 295099267 YSCFTSRGUDNSEX-QMMMGPOBSA-N 212.199 1.984 0 50 BDAA O=C(O)c1cc(O)n2nc3ccccc3c2n1 252537784 MIJXKLQKIHLKOK-UHFFFAOYSA-N 229.195 1.286 0 50 BDAA CCN1CCC[C@H]1CN1CCc2nc(C)[nH]c2C1 823110184 IDOLDFZDUKPLDI-LBPRGKRZSA-N 248.374 1.561 0 50 BDAA COCCn1ccnc1CN(C)Cc1ccoc1 824466399 QIXRIQJIRLGEHG-UHFFFAOYSA-N 249.314 1.755 0 50 BDAA C[C@]1(F)CNCCN(Cc2ccccc2)C1 220405279 NBJLVYPITDNVHA-ZDUSSCGKSA-N 222.307 1.820 0 50 BDAA Cc1ccc2n[nH]cc2c1[C@H]1NCCC[C@@H]1N 757213061 NPBPLGPEEMOYOP-GWCFXTLKSA-N 230.315 1.623 0 50 BDAA COC(=O)[C@@H](N)Cc1cccc2[nH]ccc12 70735451 GISQHGVDNXKGLZ-JTQLQIEISA-N 218.256 1.211 0 50 BDAA in-vitro COC(=O)c1nc(Br)ccc1N 71255439 FETASVOVQOWEBL-UHFFFAOYSA-N 231.049 1.213 0 50 BDAA in-vitro CC(C)[C@H]1OCC[C@@H]1CNCc1cc[nH]n1 165417600 MGEIJAZYBINLAJ-ZYHUDNBSSA-N 223.320 1.560 0 50 BDAA CCn1nccc1-c1cc2ncn(C)c2cn1 665139733 BMHNYYFINMAFMG-UHFFFAOYSA-N 227.271 1.852 0 50 BDAA OC[C@]1(O)CCCN(c2ncccc2Cl)C1 72430743 XRFWPSFHKWDFAS-NSHDSACASA-N 242.706 1.059 0 50 BDAA O=C(O)CNC(=O)c1ccc2sccc2c1 195542593 BSYZMGYKBZJDMF-UHFFFAOYSA-N 235.264 1.716 0 50 BDAA C=CC(=O)NCCc1cnc(Cl)s1 1775997865 TUBHJHHMBGDYKF-UHFFFAOYSA-N 216.693 1.641 0 50 BDAA Cc1cc(CC(=O)N2C[C@@H](C)CO2)cc(C)n1 1857693517 AKEVSGJNHNSMNY-SECBINFHSA-N 234.299 1.651 0 50 BDAA CN1CC2(C1)CN(C(=O)CCc1ccccc1)C2 1857700812 MHGGHCNLNHRFBI-UHFFFAOYSA-N 244.338 1.393 0 50 BDAA COC(=O)c1cnn(-c2ccccc2)c1 347991 KWBAYDFXUVGRPW-UHFFFAOYSA-N 202.213 1.659 0 50 BDAA in-vitro CCOC(=O)COc1ccc(C=O)cc1 450935 CGEOWJVEIAILOR-UHFFFAOYSA-N 208.213 1.441 0 50 BDAA in-vitro NC(=O)COc1cccc(Br)c1 5867727 STBGWLWAHXTFMK-UHFFFAOYSA-N 230.061 1.313 0 50 BDAA in-vitro C[C@@H](C(=O)O)N1CC[C@@H](CN2CCCCC2)C1 237511368 CTGFMMOQFLSOGD-RYUDHWBXSA-N 240.347 1.267 0 50 BDAA CCOC(=O)c1c(Cl)nnc(C)c1C 238857273 YNBMQBKCZSNDIW-UHFFFAOYSA-N 214.652 1.924 0 50 BDAA O=C1NC(=O)C(F)(F)c2ccc(Cl)cc21 261509019 ZCIYSRNFJKEFIQ-UHFFFAOYSA-N 231.585 1.702 0 50 BDAA in-vitro Cc1ccccc1O[C@H](C)C(=O)N1CCOCC1 13329660 FPRUOQHMSKHSLF-GFCCVEGCSA-N 249.310 1.621 0 50 BDAA CCOC(=O)c1c[nH]n(-c2ccccc2)c1=O 18099569 RWFAFMVYYSHQLZ-UHFFFAOYSA-N 232.239 1.342 0 50 BDAA CC[C@H]1C(=O)N=C(S)N(c2ccccc2)C1=O 18122007 ADWDYPCDHYOMJO-VIFPVBQESA-N 248.307 1.872 0 50 BDAA CC[C@]1(C)COCCN1C(=O)c1cnc(C)cn1 408085599 BAVPKOOXCOMWFP-CYBMUJFWSA-N 249.314 1.426 0 50 BDAA C[C@@]1(C(=O)O)Cc2ccccc2C(=O)O1 1078557 XHMJBIRHDOBCBN-NSHDSACASA-N 206.197 1.243 0 50 BDAA in-vitro Cc1cc(N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)ccn1 248114616 RUCJVHJGPNTARN-OLZOCXBDSA-N 246.310 1.937 0 50 BDAA C[C@H]1CN(c2ccc(C=O)cn2)C[C@H](C)O1 20246795 QJKIFMOLBXODKC-UWVGGRQHSA-N 220.272 1.508 0 50 BDAA in-vitro CCOC(=O)Cc1ccc(NC(C)=O)cc1 22010139 OOLUNZSKHFNSCD-UHFFFAOYSA-N 221.256 1.751 0 50 BDAA in-vitro C=CC(=O)N(C)C[C@H]1CCc2nccn2C1 820432664 OBMVOJHXOQCNRS-SNVBAGLBSA-N 219.288 1.090 0 50 BDAA C=CC(=O)Nc1ccc2c(c1)NC(=O)C2 1875368488 UWTMSPOQODFDAK-UHFFFAOYSA-N 202.213 1.306 0 50 BDAA COCCNC(=O)[C@@H](C)Oc1ccccc1C 33759306 NTANUXRTCIKAMD-LLVKDONJSA-N 237.299 1.525 0 50 BDAA CC(C)[C@H](C(=O)O)n1cc(Br)cn1 38054199 SBWOHMWHMRERJH-SSDOTTSWSA-N 247.092 1.927 0 50 BDAA in-vitro CC[C@H](CN)NC(=O)OCc1ccccc1 39952287 CWOTXZZMEPSBPP-LLVKDONJSA-N 222.288 1.650 0 50 BDAA in-vitro C[C@H]1COC[C@H](C)N1C(=O)CC1CCNCC1 237635684 CZRVWMGONRIJPT-QWRGUYRKSA-N 240.347 1.012 0 50 BDAA CCCN(CC(=O)O)C(=O)[C@@]1(C)CC1(F)F 263189981 LCSSWIOHVQKHNV-SECBINFHSA-N 235.230 1.355 0 50 BDAA C[C@H](C(=O)NC1CCCC1)N1CCCOCC1 65533911 HXIZRJXMUVANTR-LLVKDONJSA-N 240.347 1.156 0 50 BDAA CC1(C)OC(=O)N(c2ccccn2)[C@]1(C)O 89936 PFEHGFYXDLHJMY-LLVKDONJSA-N 222.244 1.525 0 50 BDAA OC[C@@H]1CCCN(Cc2ccncc2)C1 216911 YAURVGQXKNCTQG-GFCCVEGCSA-N 206.289 1.286 0 50 BDAA Nc1c(Cl)ncnc1NC[C@H]1CCCO1 1446425 FJWYYWXQIMXJRI-ZCFIWIBFSA-N 228.683 1.303 0 50 BDAA O=c1[nH]nc(SC(F)F)c(=S)[nH]1 2270630 WIRLAYVQKSTTBJ-UHFFFAOYSA-N 211.218 1.142 0 50 BDAA Cn1cc(C(=O)C(=O)O)c2ccccc21 2583621 UJQAQVXJQOQUEK-UHFFFAOYSA-N 203.197 1.446 0 50 BDAA CNC[C@@H]1CCN(Cc2ccccc2)C1 4203929 ZSYALYBRMVKYAS-ZDUSSCGKSA-N 204.317 1.728 0 50 BDAA COC(=O)C[C@H](N)c1cccc(OC)c1OC 4298882 CWCVHFKPNIHISS-VIFPVBQESA-N 239.271 1.267 0 50 BDAA CCCc1nc(SC)ncc1C(=O)O 6857902 VAMILATXTPZCAB-UHFFFAOYSA-N 212.274 1.849 0 50 BDAA O=C1CCCC[C@@H]1C(=O)N1CCCCC1 101367644 QPFJAWFXWXXTJO-JTQLQIEISA-N 209.289 1.758 0 50 BDAA CC(C)=CCN1CCN(C[C@H](C)O)[C@H](C)C1 247402232 YOMFEJFAWPOBNE-OLZOCXBDSA-N 226.364 1.340 0 50 BDAA CCOc1ccc(Nc2ncnc(N)n2)cc1 18122338 ZWXHFGCPMUAGGL-UHFFFAOYSA-N 231.259 1.596 0 50 BDAA O=[S@](O)c1ccc(Cl)nc1Cl 307049353 KJMGMDRSJIUVKQ-UHFFFAOYSA-N 212.057 1.969 0 50 BDAA Cc1ccc(NS(=O)(=O)N(C)C)cc1 171167 UDCDOJQOXWCCSD-UHFFFAOYSA-N 214.290 1.213 0 50 BDAA biogenic,in-vitro COC(=O)[C@@]1(C)CC[C@H](C(=O)O)C1(C)C 160439 CNHMFZIFLREWPF-RDDDGLTNSA-N 214.261 1.687 0 50 BDAA biogenic COc1cccc(I)c1N 34519933 HTEPYLCHSWMRLO-UHFFFAOYSA-N 249.051 1.882 0 50 BDAA COC(=O)[C@@H](N)Cc1c[nH]c2ccccc12 34781220 KCUNTYMNJVXYKZ-JTQLQIEISA-N 218.256 1.211 0 50 BDAA biogenic,in-vitro CC(C)(C)OC(=O)N1CC[C@H](NC2CC2)C1 72194489 KYEGQEQHIFRJSY-JTQLQIEISA-N 226.320 1.748 0 50 BDAA C[C@H]1CCN(C(=O)C2CCCC2)[C@@H](C(=O)O)C1 125321627 ADJJTLYSRDRUFJ-GXSJLCMTSA-N 239.315 1.888 0 50 BDAA CC(C)(C)OC(=O)N[C@@]1(CO)CCSC1 216590672 ZTBLHBJKTIBAMO-SNVBAGLBSA-N 233.333 1.379 0 50 BDAA CCOC(=O)[C@H](C)[C@H](C)NC[C@@H]1CC[C@H](C)O1 253392887 ZOLCUZCTGCRQPN-USZNOCQGSA-N 243.347 1.731 0 50 BDAA C[C@@H]1CN(Cc2ncccn2)CCC1(F)F 334176035 ADGHSTRFBAMOCW-SECBINFHSA-N 227.258 1.954 0 50 BDAA CCS[C@@H](C(=O)NC[C@H](N)CC)C(C)C 449601613 ATFVKGMMXBLOBW-NXEZZACHSA-N 232.393 1.618 0 50 BDAA C[C@@H]1C[C@@H]1C(=O)NC[C@H](C1CC1)N(C)C 241969537 UXERNLWKJFOGRW-DVVUODLYSA-N 210.321 1.099 0 50 BDAA CCn1cc(NC(=O)[C@@]2(C)CC2(F)F)cn1 334999225 FDSHQOSJLLOURM-SECBINFHSA-N 229.230 1.887 0 50 BDAA Cn1ccc(C(=O)N[C@@H]2CC[C@@H](F)C2)c1 336557597 AFYUGWIIYKWZOW-NXEZZACHSA-N 210.252 1.646 0 50 BDAA CN(C(=O)OC(C)(C)C)C1CC(O)C1 88343802 AWAUKBRXWGIKJB-UHFFFAOYSA-N 201.266 1.377 0 50 BDAA CC(C)(C)OC(=O)NC[C@@H](N)C(F)(F)F 220519087 CULJFUHYDUYEEV-RXMQYKEDSA-N 228.214 1.401 0 50 BDAA Oc1ccccc1[C@]1(O)[C@H]2[C@H]3[C@@H]4C[C@@H]5[C@H]3[C@H]1[C@H]5[C@@H]42 248008271 UUNXFWHRVDDFIT-JWSBJLCRSA-N 240.302 1.968 0 50 BDAA C[C@H]1CCC[C@@H](C)CN1C(=O)[C@H]1COCCO1 247310212 HKOBVPPCBRPDFK-GRYCIOLGSA-N 241.331 1.439 0 50 BDAA C[C@@H](NC(=O)Cc1cccnc1)c1cnn(C)c1 265921688 CDLQOAPTLOPBEQ-SNVBAGLBSA-N 244.298 1.235 0 50 BDAA C[C@@H](CNC(=O)c1ocnc1C1CC1)C(=O)O 630136298 AKNSXHGCMXXEOH-LURJTMIESA-N 238.243 1.003 0 50 BDAA CN(C)c1ncc(-c2nccn2C2CNC2)s1 1940195063 KSYKNHQFCSFLGW-UHFFFAOYSA-N 249.343 1.217 0 50 BDAA CC(C)NC(=O)NC[C@@]1(N)C[C@H]2CC[C@H]1C2 725255268 XWAPXCZTVCYMSA-NHCYSSNCSA-N 225.336 1.212 0 50 BDAA COc1cc(-c2ccc(C=O)nc2)ccn1 725242655 QMMOMMHBLGKHID-UHFFFAOYSA-N 214.224 1.965 0 50 BDAA C=CC(=O)NCc1ccnc(-c2ccccn2)n1 1336706508 VVMCSEQHZKQAQH-UHFFFAOYSA-N 240.266 1.341 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@H]2CC[C@H](C1)C2=O 76914660 ZORCNALJSKPJDE-DTORHVGOSA-N 225.288 1.832 0 50 BDAA in-vitro O=C(O)c1ccnc(Br)c1F 90395295 DHFIVEUMGCJILQ-UHFFFAOYSA-N 219.997 1.681 0 50 BDAA in-vitro CCOC(=O)CCNC[C@H]1CCCN1CC 36667639 ZPTCRPRYBUXBTH-LLVKDONJSA-N 228.336 1.014 0 50 BDAA in-vitro CC(C)(C)OC(=O)N[C@H]1C[C@@H](O)C1(C)C 168355391 XSSLOTCOOFGGJW-JGVFFNPUSA-N 215.293 1.671 0 50 BDAA in-vitro CC[C@H]1OCCC[C@@H]1C(=O)Nc1ccn(C)n1 277748178 IYPVWQZCNXJPRU-VHSXEESVSA-N 237.303 1.564 0 50 BDAA CC(C)(C)CNCc1cc2c(cn1)OCCO2 585118224 HHCNKKCCQUUGHY-UHFFFAOYSA-N 236.315 1.989 0 50 BDAA Cc1[nH]ccc1C(=O)N(C)CCc1ncon1 1646536177 MBLZIGAUSXGFDX-UHFFFAOYSA-N 234.259 1.021 0 50 BDAA Cc1cc(F)cc([C@H](C)NCc2nnn(C)n2)c1 1857529447 MEKXDAROOMGDTF-VIFPVBQESA-N 249.293 1.508 0 50 BDAA CCc1nc(C)c(-c2nccn2[C@@H]2CCNC2)[nH]1 1875251269 UWNHPZPOHMRKHK-SNVBAGLBSA-N 245.330 1.678 0 50 BDAA O=C(O)c1ccc(Br)cn1 330875 MNNQIBXLAHVDDL-UHFFFAOYSA-N 202.007 1.542 0 50 BDAA in-vitro CN1CC[C@@](C(=O)O)(c2ccccc2)C1 114380365 BLGSAZLPQQGVEH-LBPRGKRZSA-N 205.257 1.345 0 50 BDAA Cc1ncc(C(=O)N(C2CC2)C2COC2)c(C)n1 333146238 ZXEFSWSVJVZBJQ-UHFFFAOYSA-N 247.298 1.097 0 50 BDAA CN(CC(=O)O)[C@@H]1CCCN(c2ccccc2)C1 237183404 XSZRUVFVRCIOJO-CYBMUJFWSA-N 248.326 1.672 0 50 BDAA O=C(Cc1ccc(O)c(F)c1)NC1CCC1 334724689 LGAKWSAMJVWHPX-UHFFFAOYSA-N 223.247 1.743 0 50 BDAA O=C(NC1CCC1)c1ccnc(-n2cccn2)c1 265788861 LDIFRLYPYCTUNA-UHFFFAOYSA-N 242.282 1.550 0 50 BDAA NC(=O)c1ccc(NC(=O)c2ccncc2)cc1 4512976 IIXDRGUGHPWKKG-UHFFFAOYSA-N 241.250 1.433 0 50 BDAA CC(C)[C@@H](CO)NC(=O)OC(C)(C)C 2572173 OOQRRYDVICNJGC-MRVPVSSYSA-N 203.282 1.528 0 50 BDAA biogenic,in-vitro Cc1ccc(N2C(=O)C[C@H](NC3CC3)C2=O)cc1 4865643 PTNVQUCRQHQMJM-LBPRGKRZSA-N 244.294 1.379 0 50 BDAA in-vitro O=C1CCN(C(=O)c2cccs2)CC1 19092655 REOJKSKCKNLFCW-UHFFFAOYSA-N 209.270 1.553 0 50 BDAA in-vitro COc1ccc(-n2cccn2)c(C=O)c1 19089516 WBOASTROTLWICF-UHFFFAOYSA-N 202.213 1.693 0 50 BDAA in-vitro C[C@@H]1CN([C@H]2CCSC2)C[C@@H](C)O1 23282342 ADWMLWAWRGMTQI-BBBLOLIVSA-N 201.335 1.601 0 50 BDAA O=C(O)Cn1ccnc1-c1ccccc1 34797456 IQDMXDZDPSAAPW-UHFFFAOYSA-N 202.213 1.635 0 50 BDAA in-vitro CCOC(=O)c1c(C)nc2c(O)cccn12 36222618 UFGXEVHBHHUYMU-UHFFFAOYSA-N 220.228 1.525 0 50 BDAA in-vitro COC1(C(F)(F)F)CC2(CC(N)C2)C1 1857783428 NYECPLOYUBRTNV-UHFFFAOYSA-N 209.211 1.835 0 50 BDAA COc1cnn(Cc2ncc(C(C)C)o2)c(=O)c1 1875279649 NWTVPUAGJANPNV-UHFFFAOYSA-N 249.270 1.412 0 50 BDAA CN(Cc1ccc(N(C)C)nc1)C(=O)C1CC1 1875253048 PHGOWIJHGCATRU-UHFFFAOYSA-N 233.315 1.516 0 50 BDAA O=C(NOc1ccccc1)[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@@H]21 1875271717 VMGQVDBPRJWGHD-FHUSYTEZSA-N 245.278 1.520 0 50 BDAA C=CC(=O)N[C@@]1(C)CCO[C@@]12CC2(F)F 1875368035 KFQUAEHARKGYHP-IUCAKERBSA-N 217.215 1.245 0 50 BDAA CC1(CCNCc2ccncc2)OCCO1 135002030 FTLGUHCTUFIRRG-UHFFFAOYSA-N 222.288 1.324 0 50 BDAA C=CC(=O)N[C@@H](C)CCc1nccs1 1775999177 OWTUSNYGOHOCAS-QMMMGPOBSA-N 210.302 1.766 0 50 BDAA C=CC(=O)N[C@H](C)c1nnnn1-c1ccccc1 1776000371 YBZSDUMJXLUVFK-SECBINFHSA-N 243.270 1.026 0 50 BDAA CN(C[C@@H]1CCOC1)[C@@H]1Cc2ccccc2[C@H]1O 252734813 DVFSJXIKNLOIDF-NILFDRSVSA-N 247.338 1.613 0 50 BDAA O=C(O)[C@@H]1CC(=O)N(c2ccc3[nH]ncc3c2)C1 67675550 JOHFEJQWXAGOML-MRVPVSSYSA-N 245.238 1.000 0 50 BDAA CC(C)(O)C(=O)NCC(C)(C)[C@@H]1CCCCO1 408514666 VCKOVGGUXZZAGW-JTQLQIEISA-N 243.347 1.469 0 50 BDAA O=c1ccc(F)cn1C[C@@H]1CCCOC1 335754180 PUUHKBJHISSLBJ-VIFPVBQESA-N 211.236 1.414 0 50 BDAA CN(C[C@@H]1CCOC1)C1CSCCSC1 584885611 ACCPCQUHFOVLCP-JTQLQIEISA-N 247.429 1.803 0 50 BDAA CCOC(=O)Nc1ccc2c(c1)OCO2 63672 KQEDHQBKCPFYND-UHFFFAOYSA-N 209.201 1.984 0 50 BDAA COc1ccc(S(=O)(=O)n2cccc2)cc1 355429 PTOXNAYXGVJKDN-UHFFFAOYSA-N 237.280 1.734 0 50 BDAA CC(=O)N1CCN(c2ccc(N)cc2C)CC1 6668147 BTQJUUVJNALKTG-UHFFFAOYSA-N 233.315 1.246 0 50 BDAA NC(=O)c1nc(Nc2ccccc2)sc1N 8783116 MACABQGABUJNEY-UHFFFAOYSA-N 234.284 1.568 0 50 BDAA O=c1[nH]c2cc(F)ccc2cc1Cn1cnnc1 67847286 CYYRDHDTXBFRBZ-UHFFFAOYSA-N 244.229 1.307 0 50 BDAA CC(C)(C)OC(=O)NC[C@H]1[C@H]2CC[C@H]1NC2 306827008 GMPDLHBPFAXVRV-LPEHRKFASA-N 226.320 1.509 0 50 BDAA Cc1ccc(CNc2nnnn2C)cc1 4488500 WCARBSLNCLPPDR-UHFFFAOYSA-N 203.249 1.131 0 50 BDAA Fc1ccc(CN2C[C@@H]3C[C@H]2CS3)nc1 335583653 HZRZECWUZNRKIE-QWRGUYRKSA-N 224.304 1.910 0 50 BDAA CC(C)(C)OC(=O)N[C@H]1CCNCC[C@@H]1F 219626429 KMTQQQXYBFJDEP-IUCAKERBSA-N 232.299 1.601 0 50 BDAA CC1(C)C[C@@H]1NC(=O)N1CCn2cncc2C1 291352126 TVIGMCPIHFUVBQ-JTQLQIEISA-N 234.303 1.207 0 50 BDAA COc1ccc2c(c1)[C@@H]1C[C@]3(C(N)=O)[C@H]2[C@H]13 257356978 LKOLMIYWFUJEJV-NOHGZBONSA-N 215.252 1.381 0 50 BDAA Cn1ncc(-c2ccnc3[nH]ccc23)c1C(=O)O 534633467 YFLQGEYKJCPQNK-UHFFFAOYSA-N 242.238 1.662 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@](C)(N)C1 72193755 KYRWEDDXBNZACB-JTQLQIEISA-N 200.282 1.345 0 50 BDAA in-vitro Cc1c(CN2C[C@H](N)[C@@H](O)C2)oc2ccccc12 1565528161 FFYHSHIZIZPRJP-RYUDHWBXSA-N 246.310 1.245 0 50 BDAA CC(C)(C)OC(=O)N[C@H]1CNCC1(F)F 97757495 AYPWPGOPAZUJDF-LURJTMIESA-N 222.235 1.118 0 50 BDAA in-vitro CC(C)(C)OC(=O)Nc1c[nH]nc1C(=O)O 95629937 VPTXKOPDNQVXFD-UHFFFAOYSA-N 227.220 1.455 0 50 BDAA in-vitro NC[C@@H](C(=O)O)C1C2CC3CC(C2)CC1C3 216581921 AXAGQPOBCGSHCR-AZOGYHBKSA-N 223.316 1.718 0 50 BDAA Cc1cn2c(-c3nn[nH]n3)c(C)nc2s1 408494415 MCUJDERRCKEDRF-UHFFFAOYSA-N 220.261 1.193 0 50 BDAA C[S@@](=O)Cc1noc([C@@H]2CC=CCC2)n1 274045327 WSMBHILKMLIYDT-ANRSDYALSA-N 226.301 1.772 0 50 BDAA NCC(=O)N[C@H]1CCCC[C@@H]1Oc1ccccc1 170046678 QIASGZNIAIKFSX-STQMWFEESA-N 248.326 1.452 0 50 BDAA Cc1nnc(N2CC[C@H](N3CCCC3)C2)nc1C 170598859 MRVWDRIXFRDKIS-LBPRGKRZSA-N 247.346 1.163 0 50 BDAA c1cc(-c2cn(C[C@@H]3CCOC3)nn2)ccn1 656449968 TXITUGJVYZQICR-JTQLQIEISA-N 230.271 1.377 0 50 BDAA CCCCCOCC(=O)Nc1[nH]nnc1C 585128139 TUUHQDUJULEKQD-UHFFFAOYSA-N 226.280 1.258 0 50 BDAA C=CC(=O)Nc1cccc(N2CCCNC2=O)c1 791378208 WKAKSWPPAXNGBT-UHFFFAOYSA-N 245.282 1.731 0 50 BDAA O=C1NC(=O)[C@@H](C23CC4CC(CC(C4)C2)C3)N1 206074680 NDZQWRMTIVMRSF-QRFNQIEMSA-N 234.299 1.411 0 50 BDAA Fc1ccccc1-n1ncnc1[C@H]1CCNC1 216676373 LEJGAAGQUUMMDC-VIFPVBQESA-N 232.262 1.483 0 50 BDAA C[C@H](CCN(C)C(=O)c1cc[nH]c1)N1CCCC1 1506413699 UAHODQLQSXAZFQ-GFCCVEGCSA-N 249.358 1.961 0 50 BDAA CC(C)(C)OC(=O)N1Cc2[nH]nc(N)c2C1 9194 BEVRTOCHMXNPLY-UHFFFAOYSA-N 224.264 1.243 0 50 BDAA in-vitro CC(=O)c1c(C)nn(CCC(=O)O)c1C 814062 XQLFKVOEQTWWDK-UHFFFAOYSA-N 210.233 1.177 0 50 BDAA in-vitro CC[C@H](C)CC(=O)NS(=O)(=O)C1(C)CC1 806031615 MRLDVSRCIJOSBQ-QMMMGPOBSA-N 233.333 1.421 0 50 BDAA CN(C)Cc1ccc(CSCCN)o1 2029394 JFGCGQJHMUYGLU-UHFFFAOYSA-N 214.334 1.533 0 50 BDAA in-vitro CN(C)CCNCCCCOc1ccccc1 20418794 PASGKXZLACPVOR-UHFFFAOYSA-N 236.359 1.997 0 50 BDAA C[C@@H](Cc1cccnc1)NC(=O)c1cnsc1 1857691496 NMYXMXKUXVBFKJ-VIFPVBQESA-N 247.323 1.899 0 50 BDAA Cc1cnc(-c2noc([C@@H]3C[C@H]3C)n2)nc1 225597775 FEBRUMXFZUFUGJ-HTQZYQBOSA-N 216.244 1.958 0 50 BDAA Cc1nc[nH]c1-c1nccn1C[C@H]1CCN(C)C1 1875245769 PRFWLKKABAKTSD-NSHDSACASA-N 245.330 1.533 0 50 BDAA CC(C)(C)NS(=O)(=O)c1ccc(F)cc1 29553 PINZDTQLMQWFOP-UHFFFAOYSA-N 231.292 1.903 0 50 BDAA in-vitro N=C(N)c1cc(Br)ccc1F 2599221 QIDKTWKUJFVSGL-UHFFFAOYSA-N 217.041 1.872 0 50 BDAA in-vitro CC[C@H](C(=O)Nc1nnc[nH]1)c1ccccc1 6500103 WXXSABGPCAAYHN-JTQLQIEISA-N 230.271 1.937 0 50 BDAA COc1cc(C)c(Cl)cc1S(N)(=O)=O 12359136 VQHIRMCXZNAVRG-UHFFFAOYSA-N 235.692 1.304 0 50 BDAA in-vitro O=C1CC[C@@H](CNCc2ccccc2)N1 19087844 HPAUTESKHRLFMY-NSHDSACASA-N 204.273 1.055 0 50 BDAA in-vitro O=C(O)CCC[C@@H]1C(=O)Nc2ccccc21 19701878 CDVWMZQPMYOBJM-VIFPVBQESA-N 219.240 1.977 0 50 BDAA biogenic,in-vitro Cc1c(CN[C@@H]2CCC[C@@]23CCCO3)cnn1C 877870621 DAKKUOMHOHHVJC-ZIAGYGMSSA-N 249.358 1.920 0 50 BDAA Cc1ncsc1CN(C)Cc1nncn1C 171750100 BFSWGUNWPDANKT-UHFFFAOYSA-N 237.332 1.212 0 50 BDAA Cn1cnn(C[C@@H]2CCC(F)(F)C2)c1=O 335470595 YXJFCOPWXFZWMG-SSDOTTSWSA-N 217.219 1.017 0 50 BDAA O=C(O)c1ccccc1C(=O)NC[C@H]1CCCO1 143468 WYQIYQFQPHFODA-SECBINFHSA-N 249.266 1.294 0 50 BDAA Cc1ccc(-n2cnnn2)c2cccnc12 198136 MWWWGIFATZSGSC-UHFFFAOYSA-N 211.228 1.519 0 50 BDAA Nc1ccc(N)c(I)c1 334515 CAAOWHHLKPUWHW-UHFFFAOYSA-N 234.040 1.456 0 50 BDAA in-vitro Cc1cc(C)n2nc(C(=O)O)c(Cl)c2n1 370216 NNTLVMHBKVFBRE-UHFFFAOYSA-N 225.635 1.698 0 50 BDAA COc1ccc2c(c1)C[C@H](C)N2C(N)=O 397639 UEUSLYNVCFRRNK-ZETCQYMHSA-N 206.245 1.525 0 50 BDAA O=C(c1ccccc1)N1C[C@H]2COC[C@@H]2C1 2002432 ZSYULWHBPBAOKV-RYUDHWBXSA-N 217.268 1.405 0 50 BDAA in-man COc1ncc(F)cc1Br 2539932 HSWCOAGQYSBFAK-UHFFFAOYSA-N 206.014 1.992 0 50 BDAA in-vitro Cc1ccccc1OCCCNCCO 2899609 ZJFMPZPHPSBNDF-UHFFFAOYSA-N 209.289 1.346 0 50 BDAA Cn1nccc1C(=O)NCCCc1ccccc1 6728110 SERGOQAMOZCUGS-UHFFFAOYSA-N 243.310 1.783 0 50 BDAA O=C(C[C@@H]1C[C@H]2CC[C@H]1C2)NCCCCO 248835049 NSBYEKUCYYVUEJ-SRVKXCTJSA-N 225.332 1.701 0 50 BDAA CCc1cnc(C)nc1N[C@@H](C)c1nncn1C 65385290 PZRTVEAPBSLEFY-QMMMGPOBSA-N 246.318 1.649 0 50 BDAA O=C(Nc1ccc2c(c1)CNC2)C(F)(F)F 307144688 IMNIQIOSXBSRON-UHFFFAOYSA-N 230.189 1.791 0 50 BDAA Nc1ncnc2c1ncn2Cc1ccccc1 203076 MRHCSNNEUHXNIC-UHFFFAOYSA-N 225.255 1.457 0 50 BDAA biogenic,in-vivo Cc1ccc(C(=O)Nc2ccnc(C)n2)cn1 354292230 SNVMRLYZWGOYTQ-UHFFFAOYSA-N 228.255 1.741 0 50 BDAA Cc1cc(C(=O)N[C@@H](C)[C@H]2CCCO2)no1 4749242 BNCCAXKTQXOWFR-WCBMZHEXSA-N 224.260 1.280 0 50 BDAA Cc1cccc(CC(=O)N2CC[C@@H](N)C[C@@H]2C)c1 124730417 ZBQUKHKHLPKHRB-GXTWGEPZSA-N 246.354 1.876 0 50 BDAA O=C(COc1ccc2c(c1)CCC2)N1CCCO1 125448618 VEFFFOBOTGQBNE-UHFFFAOYSA-N 247.294 1.718 0 50 BDAA COC(=O)CN1C[C@@H](c2ccccc2)CC1=O 34123267 NXFQCUHQYVVPSP-NSHDSACASA-N 233.267 1.176 0 50 BDAA CCc1nc(CN(C)[C@@H]2CCCNCC2)no1 261542797 PZVOAXDYJGIFOL-SNVBAGLBSA-N 238.335 1.206 0 50 BDAA O=C(Cc1ccc(O)c(F)c1)N1CCCO1 334576969 BLYCBWFBVJRSNI-UHFFFAOYSA-N 225.219 1.238 0 50 BDAA CC[C@H](C(=O)O)c1ccc2c(c1)OCO2 41217065 VCLXXZTVOXTYIL-QMMMGPOBSA-N 208.213 1.994 0 50 BDAA C[C@]12CC=CC[C@@]1(C)N(S(C)(=O)=O)C2 45069604 COZHPEYEEBQCJB-NXEZZACHSA-N 215.318 1.377 0 50 BDAA CSCc1c(C)n(O)c2ccccc2[n+]1=O 197099160 SOMYRJSCVAVMOR-UHFFFAOYSA-N 237.304 1.965 0 50 BDAA COc1ccc(/C=C\C(N)=O)c(OC)c1 95818158 VUHXZTBUXALFLF-XQRVVYSFSA-N 207.229 1.202 0 50 BDAA COC[C@H](C)NC(=O)Nc1ccc(C)nc1C 96148534 CBASZWXUGOZXCM-VIFPVBQESA-N 237.303 1.855 0 50 BDAA CC(C)(C)OC(=O)N[C@H]1C[C@@H](CC(=O)O)C1 258828213 FITPVQKCXOGZGO-OCAPTIKFSA-N 229.276 1.764 0 50 BDAA COC(=O)Cc1cc(F)c(F)cc1C 261093596 WAXAAGAVFQATGJ-UHFFFAOYSA-N 200.184 1.989 0 50 BDAA C[C@H](N)CCn1ccnc1-c1cccc(O)c1 1940196242 UTWURLLCDRCBID-JTQLQIEISA-N 231.299 1.993 0 50 BDAA c1cnc2cc3c(cc2n1)[C@H]1CNC[C@H]3C1 100005085 JQSHBVHOMNKWFT-RKDXNWHRSA-N 211.268 1.804 0 50 BDAA world COc1ccccc1CC(=O)Nc1nccn1C 1129914454 ZQAHOJAJGNISTC-UHFFFAOYSA-N 245.282 1.610 0 50 BDAA C[C@H]1CCCN(c2ncc(F)cn2)[C@H]1C(=O)O 300275983 YIZWCMBJNCCKGX-IONNQARKSA-N 239.250 1.305 0 50 BDAA CC(C)(C)CS(=O)(=O)N[C@@H]1C[C@H]2CC[C@H]1O2 408430914 ZYJNUUIHCMZSCD-OPRDCNLKSA-N 247.360 1.272 0 50 BDAA O=C(O[C@@H]1CCOC1)c1cccc2[nH]ncc12 730399412 BEPAMAIUTORUML-MRVPVSSYSA-N 232.239 1.509 0 50 BDAA COc1ccc(CNC[C@H]2CCCN2C)cc1 221164159 INHUBZGVAKKUNI-CYBMUJFWSA-N 234.343 1.879 0 50 BDAA OCCn1ccnc1-c1nc2ccccc2[nH]1 1875242458 UIDXIWMBQKMDOD-UHFFFAOYSA-N 228.255 1.419 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@@H](C(N)=S)C1 1437265 FKLPAGOTHFVRLL-SSDOTTSWSA-N 230.333 1.530 0 50 BDAA in-vitro CCC(=O)N1CC(=O)Nc2ccccc21 7452880 YCDLZRNCWDUXPK-UHFFFAOYSA-N 204.229 1.382 0 50 BDAA in-vitro O=C(O)[C@@H]1CCCN(c2ccncc2)C1 15443887 YZJJTBZZHKLLLK-SECBINFHSA-N 206.245 1.383 0 50 BDAA in-vitro N[C@@H](Cc1ccc(O)c(Cl)c1)C(=O)O 402813 ACWBBAGYTKWBCD-ZETCQYMHSA-N 215.636 1.000 0 50 BDAA endogenous,in-man Cc1csc(NC(=O)N2C[C@@H](C)[C@@H](O)C2)n1 350512984 JLMBQGFLODRCJM-SVRRBLITSA-N 241.316 1.296 0 50 BDAA COC(=O)Cc1ccc(O)c(Cl)c1 5997107 ACBFEXJHCINJDS-UHFFFAOYSA-N 200.621 1.761 0 50 BDAA in-vitro CN(C)Nc1ccc(C(F)(F)F)cn1 4839420 YBPNKJXHHVVIDL-UHFFFAOYSA-N 205.183 1.989 0 50 BDAA NS(=O)(=O)c1ccc(F)c(C(F)(F)F)c1 19736836 QJANYMHEGRILIE-UHFFFAOYSA-N 243.181 1.492 0 50 BDAA in-vitro CN1CCN(c2ccc(N)cc2F)CC1 169801 GOPUCAPKOUZKPS-UHFFFAOYSA-N 209.268 1.160 0 50 BDAA in-vitro CC1(C)C[C@@H]1C(=O)N[C@H]1CC[C@@H](C(=O)O)C1 230914865 ZQUXKHDTKSFNHO-HRDYMLBCSA-N 225.288 1.402 0 50 BDAA C=CC(=O)N(C)C[C@@H]1CCCN1c1cccnn1 1875366037 XIZRDGXSDLIFIK-NSHDSACASA-N 246.314 1.090 0 50 BDAA C=CC(=O)N[C@@H](CC)c1cccc(OC)n1 1875375942 KCTLPEZEYHXJFS-VIFPVBQESA-N 220.272 1.844 0 50 BDAA C[C@H](O)C(=O)N[C@H]1c2ccccc2CC[C@@H]1C 272173873 GTXQHAMUKDVICJ-OUJBWJOFSA-N 233.311 1.807 0 50 BDAA C[C@@H](O)CCN(C)c1ncnc2[nH]ccc12 266261557 PFRBRVQZOUGROD-MRVPVSSYSA-N 220.276 1.165 0 50 BDAA C[C@@H]1CCN(C(=O)OC(C)(C)C)[C@@H]1CO 113151361 FPUBEXOAVGKKCY-RKDXNWHRSA-N 215.293 1.624 0 50 BDAA O=C(N[C@H]1C[C@@H]2C[C@@H]2C1)[C@@H]1CCc2c[nH]nc2C1 333405325 GKMPLLYSAVOIMN-KXGXSXBTSA-N 245.326 1.429 0 50 BDAA c1cn(CCCN2CCCN3CCC[C@H]3C2)cn1 1506404009 DUERNDXUBGLIQU-AWEZNQCLSA-N 248.374 1.443 0 50 BDAA Cc1cc(C(=O)N[C@@H]2C[C@@H]2[C@@H]2C[C@@H]2C(=O)O)co1 1875311182 PGPNCZPYXOFQRK-ZRUFSTJUSA-N 249.266 1.427 0 50 BDAA Cn1ncc2ncc(-c3csc(CO)n3)cc21 2325862717 FPHLFZGHCVVIFR-UHFFFAOYSA-N 246.295 1.584 0 50 BDAA OCC[C@H]1CCC[C@H]1Nc1nccn2cncc12 893283241 QUXNYHKJKJZVEA-GHMZBOCLSA-N 246.314 1.692 0 50 BDAA CC(C)(C)NC(=O)CSc1ncccn1 84523 NCXICYPMBDKMLN-UHFFFAOYSA-N 225.317 1.483 0 50 BDAA Cc1cccc(N2C(=O)CC(=O)NC2=S)c1C 170702 OBPGXLVTIMDYRA-UHFFFAOYSA-N 248.307 1.441 0 50 BDAA C[C@@H](Nc1ccccc1C(=O)O)C(=O)O 393206 QDHUFUMCOCIMMV-ZCFIWIBFSA-N 209.201 1.270 0 50 BDAA NC(=O)c1ccccc1NC(=O)C1CCCC1 460612 KFCRKLUTUQRNGM-UHFFFAOYSA-N 232.283 1.914 0 50 BDAA CCn1cc(Br)c(C(=O)OC)n1 2537642 CTILOLAZJZKWKA-UHFFFAOYSA-N 233.065 1.452 0 50 BDAA c1ccc(CCc2nn3cnnc3s2)cc1 2227448 QHKZVMAUTMBADX-UHFFFAOYSA-N 230.296 1.971 0 50 BDAA CCOC(=O)C[C@@H](N)c1cccc(C)c1 2582539 TZMLGWHVWSROOA-LLVKDONJSA-N 207.273 1.948 0 50 BDAA Cc1ccccc1C(=O)NCCCN(C)C 2742565 CRTHTRQFRNFCQP-UHFFFAOYSA-N 220.316 1.677 0 50 BDAA CS(=O)(=O)NCCSc1ccccc1 2985841 ACXHMCQQOTWPSD-UHFFFAOYSA-N 231.342 1.328 0 50 BDAA CCC[C@@H](C)C(=O)N[C@H]1CCSC1=O 4524571 MPVYGOCMNUHQEV-SFYZADRCSA-N 215.318 1.571 0 50 BDAA CCn1c(S)nnc1Cc1cccn1C 6125692 AWANLDJFCKPQRQ-UHFFFAOYSA-N 222.317 1.516 0 50 BDAA COCCNC(=O)Nc1ncccc1C 9875752 HYZUZWIBROJWEY-UHFFFAOYSA-N 209.249 1.158 0 50 BDAA CCC1CCC(N2CCN(CCO)CC2)CC1 23280902 FUUZWXNJQJWCCZ-UHFFFAOYSA-N 240.391 1.565 0 50 BDAA O=S1(=O)C=C[C@@H](NCc2ccccc2)C1 53943749 TWHVPYIIKNOXRH-LLVKDONJSA-N 223.297 1.087 0 50 BDAA C[C@@H](CCn1cccn1)NC1CCOCC1 134623840 RCPMLSDWDVRXNN-NSHDSACASA-N 223.320 1.430 0 50 BDAA O=C(CSc1ncccn1)NC1CCCC1 6913620 DYDTZLNHVWGDRQ-UHFFFAOYSA-N 237.328 1.628 0 50 BDAA CC1(C)NC(=O)N(CC2CCSCC2)C1=O 336324170 SGJHLWMWCWJRQO-UHFFFAOYSA-N 242.344 1.460 0 50 BDAA C[C@H](NC[C@H](CO)[C@@H]1CCOC1)[C@H]1CC1(C)C 360766430 SCTYPVDJCBNWHD-UMSGYPCISA-N 241.375 1.656 0 50 BDAA CC(C)(CCCC(C)(C)C(N)=O)C(N)=O 71773110 YADGSCXSQGCVEV-UHFFFAOYSA-N 214.309 1.180 0 50 BDAA O=C(NCC(F)(F)F)C1CCSCC1 334236291 LBRAQMIKJVITID-UHFFFAOYSA-N 227.251 1.808 0 50 BDAA CCOc1cc(N2CCCSCC2)ncn1 136031924 YGJMAWDPKQRYHO-UHFFFAOYSA-N 239.344 1.819 0 50 BDAA CCOC(=O)c1ccnc(Br)n1 95930683 KIHGFOZQRZTADP-UHFFFAOYSA-N 231.049 1.416 0 50 BDAA c1ccc2c(c1)CNCC21CCNCC1 95670337 GLYOQKLJYDJKSY-UHFFFAOYSA-N 202.301 1.411 0 50 BDAA CCC[C@H]1CN(c2nc(CO)cs2)C[C@@H]1N 91665525 UZEFUAPVYRLBDK-WPRPVWTQSA-N 241.360 1.199 0 50 BDAA Cc1cc(NC(=O)CNCc2ccccc2)no1 91302313 NBMNSSQOXRXYMC-UHFFFAOYSA-N 245.282 1.711 0 50 BDAA O=Cc1cc(Br)cc2cncn12 606302452 PRJUNVJVKDMUNI-UHFFFAOYSA-N 225.045 1.909 0 50 BDAA COc1cccc(C(=O)N2C[C@H](F)[C@H](F)C2)c1 295594481 DSHALZIBMMGEFY-PHIMTYICSA-N 241.237 1.827 0 50 BDAA CCn1c(C(=O)O)nc2c(F)cccc21 255189326 PDVBBXVIFLXQOS-UHFFFAOYSA-N 208.192 1.894 0 50 BDAA CN(C[C@@H]1CCCO1)[C@H]1CCCC[C@@H]1N 250448907 VEMLLQAIJFCAAS-SRVKXCTJSA-N 212.337 1.367 0 50 BDAA CC(C)[C@H](NC1CCOCC1)c1ncnn1C 534634866 UEPUTNRXOHPHNF-NSHDSACASA-N 238.335 1.281 0 50 BDAA CCC[C@H]1CN(c2cnccn2)CCN1 585139267 PHBCRNKRTJXGOI-JTQLQIEISA-N 206.293 1.055 0 50 BDAA Cc1ccc2n[nH]cc2c1[C@H]1C[C@H](CN)CCN1 757215154 VAYZECGCXGPINQ-ZWNOBZJWSA-N 244.342 1.871 0 50 BDAA COC(=O)c1ccc(C)c(S(C)(=O)=O)c1 51769210 ZOCOSIKOTCUEIF-UHFFFAOYSA-N 228.269 1.185 0 50 BDAA in-vitro O=C(NCCc1nccs1)c1ccns1 1544609073 JJPGYULLIIQRKO-UHFFFAOYSA-N 239.325 1.572 0 50 BDAA CCC[C@H](N)C1(O)C[C@@H]2CC[C@H](C1)N2C 958528416 RLDXSNIXGOIJIX-PSIUFMSWSA-N 212.337 1.102 0 50 BDAA CCOC(=O)c1cnc2ccc(Cl)nn12 70451333 AVYSSBABIUPEMY-UHFFFAOYSA-N 225.635 1.559 0 50 BDAA in-vitro O=Cc1cccn2c(Br)cnc12 82361025 XZWBSUPVXGPHMC-UHFFFAOYSA-N 225.045 1.909 0 50 BDAA in-vitro Cc1cccc([C@H](C)N[C@H](C)C(N)=O)c1C 164526987 LSKBJDNBEMCFGI-WDEREUQCSA-N 220.316 1.828 0 50 BDAA Cc1cnc(-c2noc(CN(C)C(C)C)n2)nc1 273783358 DWPFCJKEVUSJLI-UHFFFAOYSA-N 247.302 1.675 0 50 BDAA COC(=O)[C@H](N)c1cc(F)ccc1F 37459591 BHZBIYYWIUHYAX-MRVPVSSYSA-N 201.172 1.138 0 50 BDAA biogenic,in-vitro COc1ccccc1-c1cnn2c1NCC2 707686107 KQQJGFCIVIZXST-UHFFFAOYSA-N 215.256 1.984 0 50 BDAA CCC(=O)Nc1ccc(OC(C)C)nn1 191315820 SCBKDVZLZHMFDW-UHFFFAOYSA-N 209.249 1.612 0 50 BDAA CO[C@H](C(=O)O)C1CCC(F)(F)CC1 725627378 YFFXKEWFZSRLCV-ZETCQYMHSA-N 208.204 1.912 0 50 BDAA Cc1cc(CS(C)(=O)=O)c(C)s1 195681715 QLXBTUHEZXWCPE-UHFFFAOYSA-N 204.316 1.910 0 50 BDAA CCc1ccc(NS(=O)(=O)N(C)C)cc1 457251 PVEPXTFHWADVQC-UHFFFAOYSA-N 228.317 1.467 0 50 BDAA CC(C)NC(=O)C[C@@H]1Nc2ccccc2NC1=O 4140166 KTAIHRQTZFCECO-NSHDSACASA-N 247.298 1.334 0 50 BDAA O=S(=O)(c1cscn1)N1C[C@@H]2CCC[C@H]21 335349986 NGEWCNIGLCGTRR-JGVFFNPUSA-N 244.341 1.316 0 50 BDAA OC[C@@H](CN1CCCC1)c1ccccc1 12650450 XDCCPZJVTGAGIX-CYBMUJFWSA-N 205.301 1.858 0 50 BDAA in-vitro CCOC(=O)[C@@H]1C[C@H]1O[C@@H]1CCCCO1 141303955 VELXZWJQALABFK-OPRDCNLKSA-N 214.261 1.481 0 50 BDAA in-vitro NC(=O)c1c(C(F)(F)F)csc1N 584879943 KRTDBSOZRFEBRF-UHFFFAOYSA-N 210.180 1.448 0 50 BDAA in-vitro c1cnc(NCc2cn3c(n2)CCCC3)cn1 263714077 ACUYPYVINZRNRA-UHFFFAOYSA-N 229.287 1.622 0 50 BDAA C=CC(=O)N[C@@H]1COc2cc(F)cc(F)c21 863971191 IGSSCDNJBKFRHY-MRVPVSSYSA-N 225.194 1.701 0 50 BDAA CC[C@]12C[C@@H]1CN(CCn1cnnc1C)C2 1772803922 ALPLTPLSDCKAKY-VXGBXAGGSA-N 220.320 1.318 0 50 BDAA Cc1ccc(NC(=O)c2cc(C)on2)nc1 16580340 OZKCFVHNOAKXGH-UHFFFAOYSA-N 217.228 1.939 0 50 BDAA NCC1(c2cccc(F)c2)CCOCC1 9280607 SZTJIHCPVBNZCD-UHFFFAOYSA-N 209.264 1.833 0 50 BDAA in-vitro C[C@H](Cn1cccn1)Nc1cccc(CO)c1 225602188 CSHNBDOTGMVGSD-LLVKDONJSA-N 231.299 1.876 0 50 BDAA Nc1nnc(CCN2CCCCC2)s1 98442 YCWGPZYVRAKIIE-UHFFFAOYSA-N 212.322 1.149 0 50 BDAA in-vitro O=C(O)c1coc2ccc(F)cc2c1=O 404051 VBSNAYJWUMOGOP-UHFFFAOYSA-N 208.144 1.630 0 50 BDAA in-vitro O=C(NC1CCNCC1)c1ccc(F)cc1 4298816 IQRBPUVIUQDULO-UHFFFAOYSA-N 222.263 1.308 0 50 BDAA in-vitro CCCOc1ccc(CCN)cc1OC 11864567 SREDMHHCBHOIIB-UHFFFAOYSA-N 209.289 1.985 0 50 BDAA in-vitro CC(C)(C)OC(=O)CNCC(=O)OC(C)(C)C 34856085 SMXMBXPLRFTROI-UHFFFAOYSA-N 245.319 1.259 0 50 BDAA in-vitro O=C(O)[C@H]1CC12CCC1(CC2)OCCO1 1857783594 ARRHZDYFJZUCJF-MRVPVSSYSA-N 212.245 1.394 0 50 BDAA C[C@H]1C[C@@H](C)CN([C@H]2CCCCNC2=O)C1 249106793 KDTSCLRFQHVKFR-TUAOUCFPSA-N 224.348 1.633 0 50 BDAA CC(=O)Nc1ccc(Cl)cc1C(=O)O 86207 MFQIGFQXUBKVSJ-UHFFFAOYSA-N 213.620 1.997 0 50 BDAA Cc1nn([C@H](C)C(=O)O)c(=O)c2ccccc12 295519 WQKSXQSNUARHNX-MRVPVSSYSA-N 232.239 1.351 0 50 BDAA CN(C)CC(=O)Nc1ccc(Cl)cc1 310609 DIJUIMLHHJVWBB-UHFFFAOYSA-N 212.680 1.840 0 50 BDAA Cc1[nH]nc(-c2ccccc2)c1C(N)=O 394939 XIYYMOGIRHVEQW-UHFFFAOYSA-N 201.229 1.484 0 50 BDAA Cc1ccc2nc(SCC(N)=O)nc(C)c2c1 462667 MFOXRLKBISPECF-UHFFFAOYSA-N 247.323 1.824 0 50 BDAA CCCCCCC1C(=O)NC(=S)NC1=O 2485749 WRWZPPVSZOQUKT-UHFFFAOYSA-N 228.317 1.104 0 50 BDAA COCCCNCc1ccc(OC)cc1 2555531 PTFWYICRTCPUQP-UHFFFAOYSA-N 209.289 1.821 0 50 BDAA COc1cccc(-c2noc(CCC(=O)O)n2)c1 4563899 OAQGUCLRBDBMQR-UHFFFAOYSA-N 248.238 1.762 0 50 BDAA CC(=O)Nc1ccc(O)c(-c2cc[nH]n2)c1 26461447 WWLFXWBNKLVQIJ-UHFFFAOYSA-N 217.228 1.741 0 50 BDAA C[C@@H](Nc1cnccn1)C(=O)NC(C)(C)C 113924911 HYSDSVZZNLKUTH-MRVPVSSYSA-N 222.292 1.192 0 50 BDAA CCNS(=O)(=O)c1ccccc1COC 308791608 HKXFDOJQCAFSOI-UHFFFAOYSA-N 229.301 1.131 0 50 BDAA CN1C(=O)[C@@H](N)c2cccc(C(F)(F)F)c21 100094812 WOIOSHZXTSVCLO-ZETCQYMHSA-N 230.189 1.682 0 50 BDAA N=C(N)Nc1ccc(F)cc1Br 52091883 ODFQJTMPNBJWRP-UHFFFAOYSA-N 232.056 1.894 0 50 BDAA C=CC(=O)N1CCC[C@@H](c2nncn2C2CC2)C1 328599263 RCDJTNUBMACCSL-SNVBAGLBSA-N 246.314 1.505 0 50 BDAA CCOc1cc(NC[C@@H](C)[S@@](C)=O)ncn1 119165464 RJDDKGUDVDNOON-BCTVWOGZSA-N 243.332 1.054 0 50 BDAA COC(=O)c1sccc1N1CC(C)(C)C1=O 146189 GVJYBUKECFFHJC-UHFFFAOYSA-N 239.296 1.908 0 50 BDAA COc1ccc(C(OC)OC)c(OC)c1 34265088 BTTYYCFULLUOIV-UHFFFAOYSA-N 212.245 1.995 0 50 BDAA CN(C)C1(C(=O)O)Cc2ccccc2C1 37374883 SKCUMFJFAWFXDL-UHFFFAOYSA-N 205.257 1.170 0 50 BDAA biogenic,in-vitro Cc1cccc(N2CCO[C@H](CF)C2)n1 334660028 UNCSLDCBFFFLKL-SNVBAGLBSA-N 210.252 1.565 0 50 BDAA CCCCN(CCC(=O)OC)CCC(=O)OC 34750311 BMJNUOYYIYNPJI-UHFFFAOYSA-N 245.319 1.215 0 50 BDAA COc1ccc2cc(C(=O)O)c(N)nc2c1 213613985 CPWUJTUKJDVRBG-UHFFFAOYSA-N 218.212 1.524 0 50 BDAA CN(C)C(=O)Cc1noc2ccc(F)cc12 334874223 GTFDSAVVPZTJPM-UHFFFAOYSA-N 222.219 1.598 0 50 BDAA CCO[C@@]1(CO)CCOc2cccnc21 214471039 WYLKXTCIJPQYKK-LLVKDONJSA-N 209.245 1.088 0 50 BDAA O=C(N[C@@H]1CCCC[C@H]1F)c1cnccn1 335200143 GZVYOWPDGXSKPY-RKDXNWHRSA-N 223.251 1.487 0 50 BDAA C[C@@H](O)C1CN(C(=O)OC(C)(C)C)C1 72193728 FOEGASXWOTWMKN-SSDOTTSWSA-N 201.266 1.234 0 50 BDAA CCOCCC(=O)NC[C@@H]1CCN(C2CC2)C1 77448860 NTZQRKAGPPGBGS-NSHDSACASA-N 240.347 1.014 0 50 BDAA O=C(O)c1ccnc(O)c1C(F)(F)F 238685896 NXACWWNLUVOEDJ-UHFFFAOYSA-N 207.107 1.504 0 50 BDAA O=C(O)[C@@H]1CN(Cc2ccccc2)CC12CC2 148680987 PRAZATCEOJHMET-LBPRGKRZSA-N 231.295 1.983 0 50 BDAA CC(=O)N(C)[C@H](C)C(=O)c1ccc2c(c1)OCO2 96024622 SFBOFEWMUYVYDF-MRVPVSSYSA-N 249.266 1.465 0 50 BDAA in-vitro CC(C)(C)OC(=O)NC12CC(CO)(C1)C2 238122554 XXSVTBQQRZBFHL-UHFFFAOYSA-N 213.277 1.426 0 50 BDAA CS(=O)(=O)c1ccc2cc(O)cnc2c1 238393465 GTKPZZZHFNHZPA-UHFFFAOYSA-N 223.253 1.344 0 50 BDAA c1coc(CN2CCc3n[nH]cc3C2)c1 623234488 LARDINPUICKFOO-UHFFFAOYSA-N 203.245 1.561 0 50 BDAA O[C@]1(C(F)(F)F)CCNCC[C@H]1F 261508313 RHNGOAYKQPFGFC-PHDIDXHHSA-N 201.163 1.001 0 50 BDAA COC(=O)c1cc(F)c(C(=O)O)c(F)c1 150215338 OGVYQAUACPVKJH-UHFFFAOYSA-N 216.139 1.450 0 50 BDAA OCC1(CN[C@@H]2CCN(c3ccccc3)C2)CC1 534658130 AIGQQNYFAHBZMJ-CYBMUJFWSA-N 246.354 1.627 0 50 BDAA OCC1(CNc2cc([C@H]3CCOC3)ncn2)CC1 299787633 PXWBETCWUQUBJX-JTQLQIEISA-N 249.314 1.165 0 50 BDAA Brc1ccnc(N2CCNCC2)c1 65337462 CRQIQJZMQXBIHG-UHFFFAOYSA-N 242.120 1.254 0 50 BDAA in-vitro Cc1cc(Br)cc(C(N)=O)c1 95929581 BGPYFXVFUMHIHV-UHFFFAOYSA-N 214.062 1.856 0 50 BDAA in-vitro CC(C)S(=O)(=O)CC(=O)N(C)[C@H]1CC1(C)C 408357854 MBOZESNJWVTKHI-VIFPVBQESA-N 247.360 1.067 0 50 BDAA CC[C@@H]1OCCC[C@H]1C(=O)NCc1ccncc1 408474746 OLLCYMVALVILMY-OLZOCXBDSA-N 248.326 1.903 0 50 BDAA Cc1cccc(C)c1NC(=O)NC[C@@H](C)O 191781068 BEBMNAWKTQGGKJ-SNVBAGLBSA-N 222.288 1.806 0 50 BDAA Cc1nc(Cl)cc(NCCc2cnoc2)n1 583652072 ZGLIJLQNLPSKHH-UHFFFAOYSA-N 238.678 2.081 0 50 BDAA Cc1nc(Cl)cc(NC2([C@H](C)O)CC2)n1 585099455 KJYLPRXDRDIMRR-LURJTMIESA-N 227.695 1.764 0 50 BDAA C=CC(=O)NCc1ccccc1N1CCOCC1 791339794 LHLYEIKMYMWRKU-UHFFFAOYSA-N 246.310 1.325 0 50 BDAA CC(C)CC[C@H]1NC(=O)[C@@H](C)CN(C)C1=O 1857533360 BVXJQWHWKFKWMK-VHSXEESVSA-N 226.320 1.016 0 50 BDAA Cc1ncc(CN(C)CCc2ccncc2)n1C 216439658 RQBLBRQOYFQDMP-UHFFFAOYSA-N 244.342 1.798 0 50 BDAA CC(C)(C)NS(=O)(=O)Nc1ccccc1 1233225 CRPMJBSCNGDMPD-UHFFFAOYSA-N 228.317 1.731 0 50 BDAA COc1cc(Br)c(CO)cc1OC 1081472 SDZSRNYOXRHPHZ-UHFFFAOYSA-N 247.088 1.959 0 50 BDAA in-vitro O=C(O)CCc1nc(-c2ccco2)no1 3882921 GPXYVWJULSGVSI-UHFFFAOYSA-N 208.173 1.347 0 50 BDAA in-vitro CC[C@@H](Sc1ncnc2[nH]cnc12)C(=O)O 5349664 BCTOBILDXLCSIP-RXMQYKEDSA-N 238.272 1.308 0 50 BDAA Cc1cc(C(F)(F)F)nc(CCN)n1 19089254 VASVEIQEERCESN-UHFFFAOYSA-N 205.183 1.305 0 50 BDAA in-vitro CC[C@H]1CNCCN1Cc1ccccc1 22913515 RPNXMSHPLCRYIM-ZDUSSCGKSA-N 204.317 1.870 0 50 BDAA in-vitro O=C(CCCn1cccn1)N1CCSCC1 345911776 MXYBBEKKHBPTAT-UHFFFAOYSA-N 239.344 1.239 0 50 BDAA C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1N 32915040 DUBXUUPBIKNFEA-SFYZADRCSA-N 200.282 1.201 0 50 BDAA in-vitro CC(C)(O)[C@@H]1CC[C@@]2(C)C[C@@H]1CC(=O)O2 12284754 UCNVHUDEDNIHNJ-SBMIAAHKSA-N 212.289 1.879 0 50 BDAA C[C@@H](O)[C@H]1CCN(c2ccc(C(=O)O)cc2)C1 162007993 XWUAYTSKHCREKO-KOLCDFICSA-N 235.283 1.592 0 50 BDAA CC(C)(C)OC(=O)N1CCC[C@@H](O)CC1 4253978 CRFSWDBNKHNGGA-SECBINFHSA-N 215.293 1.768 0 50 BDAA in-vitro NCc1cccc(C(=O)NCc2ccco2)c1 19722457 CQUUZMGVVVHKGB-UHFFFAOYSA-N 230.267 1.668 0 50 BDAA in-vitro COc1ccc(CCNC(N)=S)cc1 20368530 FIBKIDVNZWJBGQ-UHFFFAOYSA-N 210.302 1.071 0 50 BDAA in-vitro CN1CCCCN=C1NCc1ccccc1 1875290303 QEMYTPNBOUPREK-UHFFFAOYSA-N 217.316 1.858 0 50 BDAA Brc1ccc2c(n1)OCCN2 39961385 DEJOAAGYYDCSGP-UHFFFAOYSA-N 215.050 1.648 0 50 BDAA in-vitro Cc1nc[nH]c1CN(C)C[C@@H]1CCCCN1C 584894634 QAKMYEJJYXBMQD-LBPRGKRZSA-N 236.363 1.634 0 50 BDAA c1csc(-c2ccnc3ncnn23)c1 480035 JEOSZQXJBIJVHX-UHFFFAOYSA-N 202.242 1.853 0 50 BDAA N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)O 1653228 GWHQTNKPTXDNRM-MRVPVSSYSA-N 234.082 1.948 0 50 BDAA Cc1cc(C)n(-c2nc(C(=O)O)cs2)n1 4468647 LGYCXBIJEFYBLG-UHFFFAOYSA-N 223.257 1.644 0 50 BDAA OCCCNC12CC3CC(CC(C3)C1)C2 4661434 SSRIXWYBKABTAQ-UHFFFAOYSA-N 209.333 1.927 0 50 BDAA COc1ccc(OC)c(Nc2nncc(O)n2)c1 8744376 PRYIAZZJWFBIDI-UHFFFAOYSA-N 248.242 1.338 0 50 BDAA Cc1ccccc1C(=O)NC1=NC(=O)[C@H](C)S1 9317639 ZECZJVHQDCBWEZ-QMMMGPOBSA-N 248.307 1.743 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@@]2(CO)C[C@@H]2C1 100857739 ZUKJZCBCBAHQGI-SKDRFNHKSA-N 227.304 1.626 0 50 BDAA Cc1cnn(-c2cc3c(cc2C(N)=O)OCO3)c1 65490648 VMTIZUNPQTWYGX-UHFFFAOYSA-N 245.238 1.008 0 50 BDAA CC(C)(C)NC(=O)N[C@H](C(=O)O)C(C)(C)C 35390559 RAAPXVRHYBAJQU-SSDOTTSWSA-N 230.308 1.583 0 50 BDAA in-vitro Cc1ccccc1[C@H]1C[C@H](C)N(C(=O)CN)C1 237574874 XMLNCFBSOSZCNR-RYUDHWBXSA-N 232.327 1.658 0 50 BDAA CS(=O)(=O)c1cc(C(F)(F)F)ccc1N 259260022 RHCBYDWDPJOUKI-UHFFFAOYSA-N 239.218 1.691 0 50 BDAA Cc1cccc(CC(=O)N2CC[C@H](N)C[C@@H]2C)c1 124730168 ZBQUKHKHLPKHRB-JSGCOSHPSA-N 246.354 1.876 0 50 BDAA CC[C@@H](C)OCC(=O)N1CCCc2n[nH]cc21 330974563 GTHIOMPWFKAAFE-SECBINFHSA-N 237.303 1.504 0 50 BDAA O=C(C[C@H]1C=CCC1)N1CC[C@@](F)(C(=O)O)C1 262693535 APLUAOXUDVKNNG-CABZTGNLSA-N 241.262 1.368 0 50 BDAA Cc1ncc(Br)cc1C(N)=O 79091940 SGZMKLMFJKEYOD-UHFFFAOYSA-N 215.050 1.251 0 50 BDAA NS(=O)(=O)c1cc(Cl)cnc1Cl 71873582 UPOHCSGKXSXKFY-UHFFFAOYSA-N 227.072 1.036 0 50 BDAA Cc1cccc(N2CCN(CCCN)[C@H](C)C2)c1 45796296 ZZPCTTOUYAGCKS-CQSZACIVSA-N 247.386 1.854 0 50 BDAA COc1nnc(NC(=O)NC2CC(C)C2)s1 282830775 OARPYEBYGYJCSN-UHFFFAOYSA-N 242.304 1.467 0 50 BDAA COC(=O)[C@@H]1NCCC[C@@H]1Cc1ccccc1 221030569 PNMRLUDWERIUSE-CHWSQXEVSA-N 233.311 1.770 0 50 BDAA C[C@H]1CCC[C@H](OCC(=O)N(C)CC(=O)O)C1 237595661 HIPYYPQUEPAWOX-UWVGGRQHSA-N 243.303 1.125 0 50 BDAA Cc1ccccc1/C=C/C(=O)N1CCNC[C@@H]1C 178495330 LHBWRYPAVILGFU-GWJCSSMESA-N 244.338 1.829 0 50 BDAA CCCCc1nc(O)c2sc(N)nc2n1 261506865 BSKPPTLOSPPMLG-UHFFFAOYSA-N 224.289 1.717 0 50 BDAA CC(C)(C)OC(=O)N1C2(CC2)COS1(=O)=O 710673619 TZTBNZRBASIIRK-UHFFFAOYSA-N 249.288 1.031 0 50 BDAA CC(C)[C@@H](C)C(=O)Nc1ncc(C(=O)O)o1 725256625 YHDWRJQSWDVYHN-ZCFIWIBFSA-N 226.232 1.603 0 50 BDAA Cn1ncc(Cl)c1C(=O)N[C@@H]1C=CCCC1 1330668717 SEEMHASTHIBTKW-MRVPVSSYSA-N 239.706 1.912 0 50 BDAA NC(=O)c1cc(Cl)ncc1C(F)(F)F 95616372 KSSQGKGRHRTCDB-UHFFFAOYSA-N 224.569 1.853 0 50 BDAA in-vitro O=C(O)CCN1CCc2ccccc2[C@@H]1C(=O)O 662231445 FLJMJYBIIJMTRD-GFCCVEGCSA-N 249.266 1.145 0 50 BDAA CC1CC(C(=O)N2C[C@@H](C)[C@](C)(C(=O)O)C2)C1 574403215 AQABGTRRFWZVCZ-NPASHMDSSA-N 239.315 1.602 0 50 BDAA COCCN1CCc2ccc(OC)cc2C1 170593046 DLAQPRGVZLGSHS-UHFFFAOYSA-N 221.300 1.700 0 50 BDAA C[C@H](C(=O)N[C@H]1C[C@H]2CN[C@@H](C2)C1)C(C)(C)C 709485349 BBSTXCALRLJKAF-RHYQMDGZSA-N 238.375 1.925 0 50 BDAA CC(C)(C)CN(CC(=O)O)C(=O)[C@@H]1CCCO1 659782732 GIYRCOBLADOOTM-VIFPVBQESA-N 243.303 1.125 0 50 BDAA CC(C)[C@H]1C=CCN1C(=O)c1ccc(=O)n(C)c1 1857704045 BHADLFOARHEXRF-GFCCVEGCSA-N 246.310 1.422 0 50 BDAA COC(=O)c1cc(OC)cc(C(=O)OC)c1 403469 XZWYGKPSIBDYDY-UHFFFAOYSA-N 224.212 1.268 0 50 BDAA in-vitro O=C1CCN(C(=O)OCc2ccccc2)CCN1 2580938 FWIFVWFHEUKZII-UHFFFAOYSA-N 248.282 1.145 0 50 BDAA in-vitro NC(=O)c1ccc(Br)s1 2750706 MTEMDMUNZYLWSQ-UHFFFAOYSA-N 206.064 1.610 0 50 BDAA in-vitro Cc1ccc(C(=O)N2CCC(C(N)=O)CC2)cc1 2903658 ZJXSENJAQUQGMY-UHFFFAOYSA-N 246.310 1.333 0 50 BDAA Cc1nnc2ccc(-c3ccc(N)nc3)cn12 1236317563 SEABDWOAJZBCES-UHFFFAOYSA-N 225.255 1.682 0 50 BDAA C[C@@H]1C[C@@H]1C(=O)N1CCC[C@@H](C)[C@@H]1CN 226341990 XYOHEPPCIUBUHN-ZNSHCXBVSA-N 210.321 1.228 0 50 BDAA Cn1cc(CNCC(F)(F)C(F)F)cn1 227767776 QWMBRDQLMQVXNM-UHFFFAOYSA-N 225.189 1.410 0 50 BDAA O=C(O)c1cc(Br)cnc1C(=O)O 34568828 WDDREAGLVSBXOG-UHFFFAOYSA-N 246.016 1.241 0 50 BDAA in-vitro CCCn1nnc(NC(=O)Cc2ccccc2)n1 469647 MEYKACROFABGGY-UHFFFAOYSA-N 245.286 1.264 0 50 BDAA C=CC(=O)N1CCC(Oc2cc(C)ccn2)CC1 863971083 DQHMFXPSURIDEG-UHFFFAOYSA-N 246.310 1.946 0 50 BDAA CC(C)C[C@@H]1NC(=O)c2ccccc2NC1=O 11764438 SCMSPSNUIDGTME-NSHDSACASA-N 232.283 1.783 0 50 BDAA biogenic CC(=O)N[C@H](Cc1cc(F)ccc1F)C(=O)O 16696955 WJRDSRFBLPWNBZ-SNVBAGLBSA-N 243.209 1.097 0 50 BDAA NC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1 5934431 LJLMNWPXAYKPGV-VXGBXAGGSA-N 218.300 1.398 0 50 BDAA biogenic,in-vivo CC(C)(C)c1nnc(NC(=O)[C@H]2CCCO2)o1 1875295309 FWGOZLHVMWCKFS-SSDOTTSWSA-N 239.275 1.485 0 50 BDAA FC(F)(F)CNC1CC(Nc2ncccn2)C1 1307222068 FHANTRCLTSLRFW-UHFFFAOYSA-N 246.236 1.571 0 50 BDAA CN(C)C1=NCC[C@H](c2ccccc2)N1 1775953944 MZNQQDPZYAIJFP-LLVKDONJSA-N 203.289 1.639 0 50 BDAA CN(C(=O)[C@@H]1C[C@@H]1C1CC1)C1C[C@@H]2CC[C@H](C1)N2 170687900 PKYOCHKYCMIIDT-QZQCMHJZSA-N 248.370 1.774 0 50 BDAA CN1C[C@H](Nc2nccc(C(C)(C)C)n2)CC1=O 293075505 NKYCJXCHSXHDOJ-SECBINFHSA-N 248.330 1.417 0 50 BDAA CN(Cc1nccs1)Cc1[nH]nc2c1CCC2 97743054 XCUZBOAPQNFBSL-UHFFFAOYSA-N 248.355 1.987 0 50 BDAA CN(C[C@H]1C[C@@H](O)C1)c1ncnc2[nH]ccc12 624686283 LHJNUHSANAZEOA-DTORHVGOSA-N 232.287 1.165 0 50 BDAA CCc1ccnc(C(=O)N[C@@H]2CCNC2(C)C)c1 335232864 SLDCCBDTDHVUQZ-GFCCVEGCSA-N 247.342 1.514 0 50 BDAA c1cc(CN2CCC[C@H]3COC[C@H]32)no1 369501729 CSPCWGLEGQQPCF-GXSJLCMTSA-N 208.261 1.285 0 50 BDAA c1cc2c(cn1)CCC[C@@H]2NC[C@H]1COCCO1 934081574 FUCPDEBOYXMRIC-JSGCOSHPSA-N 248.326 1.464 0 50 BDAA CC(=O)NCCCc1nc2ccccc2n1C 2601771 NXDABJZLHNOFEX-UHFFFAOYSA-N 231.299 1.642 0 50 BDAA Fc1cccc(-n2cc(-c3cc[nH]n3)nn2)c1F 2325776553 YDBKIUYZHTXFLK-UHFFFAOYSA-N 247.208 1.936 0 50 BDAA C[C@@H](NC(=O)Nc1ccccc1)C(=O)O 39441 SWIUEMANOAFYHY-SSDOTTSWSA-N 208.217 1.281 0 50 BDAA biogenic,in-vitro O=C1c2ccccc2C(=O)N1c1nncs1 39948 NAMMNJAYTLIMON-UHFFFAOYSA-N 231.236 1.339 0 50 BDAA COc1ccccc1C(=O)NC(C)(C)CO 169670 SQTHWPXDNQJION-UHFFFAOYSA-N 223.272 1.196 0 50 BDAA CCNc1nc(NC(C)C)nc(OCC)n1 272227 VPYFEDXTWUPBQQ-UHFFFAOYSA-N 225.296 1.522 0 50 BDAA COC(=O)c1c(C)nc2n(C)c3ccccc3n12 305202 YXZFPFVRPAIWBT-UHFFFAOYSA-N 243.266 1.921 0 50 BDAA COC(=S)NC(=O)NC1CCCCC1 400520 XHZAFYGGYGFFDZ-UHFFFAOYSA-N 216.306 1.550 0 50 BDAA O=C(Nc1ccccc1F)c1ncc[nH]1 401682 HRYSZBHYLUETBH-UHFFFAOYSA-N 205.192 1.801 0 50 BDAA COc1cc(-c2ccncc2)c(=N)[nH]c1C 2356142895 MEXXDAHRDVPYKA-UHFFFAOYSA-N 215.256 1.873 0 50 BDAA C[C@@H](Oc1ccc(-n2cncn2)cc1)C(=O)O 4290629 JHDUKKLODZSVFM-MRVPVSSYSA-N 233.227 1.119 0 50 BDAA CN(CCc1ccccc1)c1cc(N)ncn1 112750244 WKZHLTPWQWEKNS-UHFFFAOYSA-N 228.299 1.738 0 50 BDAA CC(=O)Nc1cc(-c2ccc(=O)[nH]n2)ccc1C 20096239 XQMFAHGNAFEVIP-UHFFFAOYSA-N 243.266 1.704 0 50 BDAA CCCO[C@H](C)CNC1CCN(C(C)=O)CC1 65420346 NUBUFDFKMZLVRX-LLVKDONJSA-N 242.363 1.402 0 50 BDAA CC(C)(O)[C@@]1(C)NCCc2ccccc21 90894 KPHPOFHKJQMBSR-ZDUSSCGKSA-N 205.301 1.818 0 50 BDAA Cc1cc(C)cc(OCC(=O)NC2CC2)c1 2765848 VVALYQNWBQDGOE-UHFFFAOYSA-N 219.284 1.961 0 50 BDAA COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](C)N1 35388765 WZHYQHKXXRMALW-UFBFGSQYSA-N 244.294 1.916 0 50 BDAA biogenic,in-vitro Cc1c(C(=O)NCc2ccc(F)cc2)cnn1C 4744917 NIRLLDQEBMEEQA-UHFFFAOYSA-N 247.273 1.798 0 50 BDAA CC1(C)[C@@H](C(=O)O)[C@H]1C(=O)Nc1ccccc1O 34926294 DXAGQZHCBYSYJF-VHSXEESVSA-N 249.266 1.688 0 50 BDAA CO[C@H]1CN(C(=O)CSC2CC2)CC[C@@H]1C 451013825 HAFAECVWLJWNID-ONGXEEELSA-N 243.372 1.765 0 50 BDAA c1ccc([C@H]2C[C@H]2N2CCc3nn[nH]c3C2)cc1 361391333 OPGDWGMLVWAUPK-BXUZGUMPSA-N 240.310 1.719 0 50 BDAA C[C@@H](CN)C(=O)N1CCc2c(F)cccc21 335549606 LIYHDFLMPMWVLW-QMMMGPOBSA-N 222.263 1.310 0 50 BDAA O=c1[nH]c(=O)c2cc(-c3ccccc3)sc2[nH]1 38813803 SBSYHISFNMCGGV-UHFFFAOYSA-N 244.275 1.945 0 50 BDAA CCCN1C[C@H](C(=O)NC(C)(C)C)CC1=O 33359481 SQKQTIONEIPUDD-SECBINFHSA-N 226.320 1.160 0 50 BDAA NNC(=S)Nc1ccccc1OC(F)F 34963552 DPPHVOUSHUWYEN-UHFFFAOYSA-N 233.243 1.448 0 50 BDAA Cc1c(Br)ccc(N)c1N 77011420 JBZQNBSYFRCDRA-UHFFFAOYSA-N 201.067 1.922 0 50 BDAA in-vitro CN(C)c1n[nH]c(NC(=O)C[C@@H]2CC[C@H]3C[C@@H]23)n1 333124134 VQVIQDICKWROCP-XHNCKOQMSA-N 249.318 1.245 0 50 BDAA NC1(C(=O)Nc2cccc3[nH]ccc23)CC1 262630890 WESYNXKOZWFISG-UHFFFAOYSA-N 215.256 1.598 0 50 BDAA Cc1cnc(CNC(=O)c2cc(F)c[nH]2)o1 334350892 VXEZOFADOZMRRM-UHFFFAOYSA-N 223.207 1.380 0 50 BDAA Cn1ccnc1CN(C(=O)[C@@H]1CCCO1)C1CC1 44579386 FXWCBSCVWHWKIB-NSHDSACASA-N 249.314 1.090 0 50 BDAA CCOCCNC(=O)[C@H](C)n1cc(Cl)cn1 426658538 SVDRIHNIKNDEEG-QMMMGPOBSA-N 245.710 1.250 0 50 BDAA Cc1ccc(N2C[C@@H](C(=O)O)[C@H](C3CC3)C2)nn1 91441420 AFGXOISOHMLUOH-WDEREUQCSA-N 247.298 1.332 0 50 BDAA N[C@@H]1[C@H]2CC[C@@H]1CN(C1Cc3ccccc3C1)C2 426397319 AWFMQEPAYVPVQN-FOLVSLTJSA-N 242.366 1.823 0 50 BDAA COc1c(Br)cnc(N)c1C(=O)O 95836397 RBUXLKSMJCCIDN-UHFFFAOYSA-N 247.048 1.133 0 50 BDAA N[C@H]1CCC[C@@H](c2ncnn2CC(F)(F)F)C1 670447232 OLWFYFLSYZJXGW-SFYZADRCSA-N 248.252 1.825 0 50 BDAA C=CC(=O)NCCc1nn(C)c2ccccc12 863971242 LJZYDFMNCZXXQS-UHFFFAOYSA-N 229.283 1.418 0 50 BDAA N[C@@H](C(=O)NC[C@H]1C[C@@H]1C1CCC1)C1CCC1 1857528810 FVHUQJATJRWJPB-JHJVBQTASA-N 236.359 1.666 0 50 BDAA NC(=O)[C@H]1CCN(CC=Cc2ccc(F)cc2)C1 1857528821 KQOYTHSIUBQRKP-LBPRGKRZSA-N 248.301 1.646 0 50 BDAA CC(C)(C)OC(=O)N1CCC[C@](C)(O)C1 72193758 IWWAIZZOPVWORI-NSHDSACASA-N 215.293 1.768 0 50 BDAA in-vitro Cc1ccc(CN2CCOC[C@H]2CO)s1 895907810 DTYACCWVKPCFPC-SNVBAGLBSA-N 227.329 1.250 0 50 BDAA CCc1nccn1C[C@@H](C)NCCc1ncc[nH]1 1506426373 OIHJNJPEUXXIFZ-LLVKDONJSA-N 247.346 1.389 0 50 BDAA CC(C)(C)OC(=O)N1[C@@H]2COC[C@H]1C[C@@H](O)C2 103618421 WKBWNRUVSJJEAM-ILWJIGKKSA-N 243.303 1.146 0 50 BDAA in-vitro CCn1c(S)nnc1-c1cccnc1 18181324 NCPZCRVLFQRVRR-UHFFFAOYSA-N 206.274 1.649 0 50 BDAA in-vitro O=C(NC1CC1)c1cc(C(F)(F)F)[nH]n1 140302926 ALMWISMDBQRIRD-UHFFFAOYSA-N 219.166 1.321 0 50 BDAA Cc1cnc([C@H](NC(=O)CO)C2CC2)s1 677949813 DKLZHOLOWJLVJM-SECBINFHSA-N 226.301 1.011 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@]2(N)CCC[C@H]12 110915466 TUBKTTUXJKGATN-JOYOIKCWSA-N 226.320 1.877 0 50 BDAA in-vitro CCOC(=O)C(=CCl)C(=O)OCC 2512924 PRHVDTPQGCSBCY-UHFFFAOYSA-N 206.625 1.235 0 50 BDAA in-vitro Cc1cccc([S@@](=O)Cc2nnc(C)n2C)c1 123423712 FYYPNBHORPGGCD-QGZVFWFLSA-N 249.339 1.740 0 50 BDAA NC(=O)NCCc1ccc(F)c(F)c1F 336366305 VSAWQYRQEUQNNL-UHFFFAOYSA-N 218.178 1.315 0 50 BDAA Cc1nc(C)c(CNc2ncnn2C)s1 162208206 ZQJHIKSDYPSSAH-UHFFFAOYSA-N 223.305 1.501 0 50 BDAA O=C1C=C(NC2CC2)C2(CCCCC2)O1 12343534 YUTACPPIFVVUGF-UHFFFAOYSA-N 207.273 1.882 0 50 BDAA CC[C@H](C)c1nnc2n1C[C@@H](C(=O)OC)CC2 601045273 UTEROSLEDCBSTE-IUCAKERBSA-N 237.303 1.527 0 50 BDAA O=C(O)c1ccc2c(c1)NC(=O)[C@@H]1CCCN21 3888684 ILCIRRSQEUVMSA-JTQLQIEISA-N 232.239 1.306 0 50 BDAA biogenic,in-vitro C[C@@H]1CCC[C@H](O[C@H](C)C(=O)NCC(=O)O)C1 237422949 BEVLLMAPQBPWET-BBBLOLIVSA-N 243.303 1.171 0 50 BDAA COc1cccc(CN2CCC(N)CC2)c1 11729469 ZSNTXKRANYMRKW-UHFFFAOYSA-N 220.316 1.618 0 50 BDAA in-vitro COc1ccc(CO)c(Br)c1 34563597 CPRYBABESPGVEL-UHFFFAOYSA-N 217.062 1.950 0 50 BDAA in-vitro C=CC(=O)N1CC2(CCC2)[C@@H]2COC[C@H]21 863970809 UQJJGKQGMNXHNW-NXEZZACHSA-N 207.273 1.200 0 50 BDAA C=CC(=O)N1CCC[C@]2(CCCCO2)C1 888098861 XGZBNQKDXFLTIC-GFCCVEGCSA-N 209.289 1.734 0 50 BDAA Cc1cc(=O)c(C(=O)N[C@]2(C)CC2(C)C)c[nH]1 620078536 KKQHLPBGXVHYHC-CYBMUJFWSA-N 234.299 1.602 0 50 BDAA O=c1ccc(F)cn1C[C@H]1CCCOC1 335754179 PUUHKBJHISSLBJ-SECBINFHSA-N 211.236 1.414 0 50 BDAA Cc1n[nH]c(C)c1CNC(=O)c1cccc(O)n1 718289491 BQGWFKFAGQXBJN-UHFFFAOYSA-N 246.270 1.057 0 50 BDAA CCNC(=O)N1CCN(C)Cc2cccnc21 2325798034 IFJZXTSGUDWWNK-UHFFFAOYSA-N 234.303 1.063 0 50 BDAA CCN1C(=O)CCN(C)c2ccccc21 173227 HERCTTZSBHLIOW-UHFFFAOYSA-N 204.273 1.879 0 50 BDAA O=C(Cn1cncn1)c1ccccc1Cl 175027 JTBDEWHKDWCHEC-UHFFFAOYSA-N 221.647 1.814 0 50 BDAA COC(=O)N1CCN(C(=O)OC(C)(C)C)CC1 2525417 QANARYJGEGFNNQ-UHFFFAOYSA-N 244.291 1.306 0 50 BDAA CCOC(=O)C1CCN(C2CCNCC2)CC1 2559685 MAEZHBHHHAZLBM-UHFFFAOYSA-N 240.347 1.014 0 50 BDAA in-vitro Cc1nc(=NCCCn2ccnc2)[nH]c(C)c1C 2356165236 ZETXZBUPXOOGHW-UHFFFAOYSA-N 245.330 1.522 0 50 BDAA C/C(O)=C1\C(=O)N(C)C(=O)[C@@]1(C)c1ccccc1 101922141 BLANPVUWHCIVKA-FPAJZGIOSA-N 245.278 1.775 0 50 BDAA CC[C@H](C)[C@@H]1NC(=O)[C@H](c2ccccc2)NC1=O 227169642 AVNJOSAPWBBPES-DLOVCJGASA-N 246.310 1.388 0 50 BDAA CCOC(=O)C(=O)N1CCCCCCC1 37714072 YDOFWJGTLKLXJB-UHFFFAOYSA-N 213.277 1.342 0 50 BDAA Cc1cc(C(=O)N[C@@H](C)C[C@H](C)O)ccc1O 228838141 YISVLGUILSQXCZ-UWVGGRQHSA-N 237.299 1.590 0 50 BDAA CCc1nnc(CNC(=O)[C@@H]2CC2(C)C)s1 355675514 RQFOGNHWBCAMSQ-ZETCQYMHSA-N 239.344 1.763 0 50 BDAA CN(Cc1ccc(F)c(Cl)c1)C(N)=O 258712739 OTHPBXSKIPGKHP-UHFFFAOYSA-N 216.643 1.990 0 50 BDAA Cc1cccc(CN(C)C[C@H]2COCCO2)c1 216049209 GJDLPPZKOOIBDA-AWEZNQCLSA-N 235.327 1.842 0 50 BDAA C[C@@]1(O)CCCN(C(=O)NCc2ccccc2)C1 125364373 FIYJQGWJLFVAIR-CQSZACIVSA-N 248.326 1.743 0 50 BDAA COC(=O)/C=C\S(=O)(=O)c1ccc(C)cc1 32178196 LJMYLVDWXFOVTO-FPLPWBNLSA-N 240.280 1.455 0 50 BDAA O=c1[nH]c2ccc(Cl)cc2n2cncc12 126845548 RSPSBLMJISTJKJ-UHFFFAOYSA-N 219.631 1.829 0 50 BDAA Fc1cccnc1N1C[C@@H]2C[C@H]1CS2 335232322 ITJIRIRGIMOVQJ-YUMQZZPRSA-N 210.277 1.915 0 50 BDAA CSc1ccc(C(=O)Nc2nncn2C)cc1 159103138 LGMMINAPELLBRM-UHFFFAOYSA-N 248.311 1.789 0 50 BDAA Cc1nc(-c2ccccn2)nc2c1CCNC2 77010705 PNANHUZZLXSNNV-UHFFFAOYSA-N 226.283 1.493 0 50 BDAA CCCN1C[C@@H](C(=O)Nc2cccnc2)CC1=O 40455969 PXZPRURZTQSUIK-JTQLQIEISA-N 247.298 1.279 0 50 BDAA O=C(NC[C@@H]1CCSC1)N1CC(F)C1 336231080 IDBUMUPOVUYWFO-ZETCQYMHSA-N 218.297 1.103 0 50 BDAA C[C@H](O)CN(C)Cc1ccc(N2CCCC2)nc1 130789176 CYWJKBBZNNWCEE-LBPRGKRZSA-N 249.358 1.494 0 50 BDAA COc1ccc(C(C)=O)cc1CS(C)(=O)=O 47958941 FLEXCUDHNXHDGY-UHFFFAOYSA-N 242.296 1.442 0 50 BDAA CC[C@@H]1CO[C@H](C)CN1c1ccc(C=O)cn1 161688648 LMYGHRYEPVQNJZ-ZYHUDNBSSA-N 234.299 1.898 0 50 BDAA CCO[C@@H](C)n1cnc(Br)n1 96032203 YCCADQVVROTXQL-YFKPBYRVSA-N 220.070 1.596 0 50 BDAA O=C([C@@H]1CCCS1)N1CCC[C@@H]1CF 334531234 SBKMDUKZMPKMSL-BDAKNGLRSA-N 217.309 1.843 0 50 BDAA NCC[C@H]1CCCN(c2noc(C3CC3)n2)C1 534588929 ZSIWYTYZSZEFKQ-SECBINFHSA-N 236.319 1.512 0 50 BDAA C1=C(c2noc(C3CCC3)n2)CCNC1 725273751 ZMLYKTBYDXKZBG-UHFFFAOYSA-N 205.261 1.714 0 50 BDAA C[C@]1(CO)CCC[C@@H]1NC[C@@H]1CCC=CO1 241383150 MSWKGRVZRHEZEM-RWMBFGLXSA-N 225.332 1.820 0 50 BDAA OC[C@@H]1Cc2cc(Br)ccc2O1 62714191 COPLPYBSTHRUPU-QMMMGPOBSA-N 229.073 1.745 0 50 BDAA in-vitro C[C@@H]1CCN(C(=O)OC(C)(C)C)CC1=O 84248945 SOJRRCWSZXYEQN-MRVPVSSYSA-N 213.277 1.832 0 50 BDAA in-vitro O=C(O)[C@H]1CN(Cc2cncnc2)C[C@@H]1C1CC1 1565515357 MDIMHHJFERNQCO-NEPJUHHUSA-N 247.298 1.019 0 50 BDAA O=C(c1ccc(CO)c(F)c1)N1CCCC1 278515312 BXONQSIIPYCILG-UHFFFAOYSA-N 223.247 1.554 0 50 BDAA CCN1CC(=O)N[C@@H]1c1ccc(OC)cc1 189876886 FTTBYOMUQJPTGN-LBPRGKRZSA-N 220.272 1.146 0 50 BDAA Cc1cccc(F)c1C(=O)N1C[C@H](O)[C@@H](F)C1 1616103606 FRZHDFNSNAXWIF-UWVGGRQHSA-N 241.237 1.289 0 50 BDAA O=C(O)Cn1ccc(-c2cccc(F)c2)nc1=O 1908500308 XNKLEELIWCFKFZ-UHFFFAOYSA-N 248.213 1.134 0 50 BDAA CC(C)(C)OC(=O)N[C@H]1C=C[C@@H](C(=O)O)C1 2558244 WOUNTSATDZJBLP-SFYZADRCSA-N 227.260 1.540 0 50 BDAA in-vitro CNC[C@H](O)COc1ccc(C)cc1C 333719 CCXZHDCWFJMQSJ-NSHDSACASA-N 209.289 1.263 0 50 BDAA in-vitro CCOC(=O)c1cn2ccc(C)cc2n1 416156 AVYYNZWWGNNXRW-UHFFFAOYSA-N 204.229 1.819 0 50 BDAA in-vitro Cc1cc(C)c(C(N)=O)c(N2CCCC2)n1 8393047 HVHSBINCDWHKMM-UHFFFAOYSA-N 219.288 1.398 0 50 BDAA in-vitro CNC(=O)[C@H](C)NC(=O)C[C@@H]1C[C@H]2CC[C@H]1C2 355954352 HIEHDPXICMUDME-NAKRPEOUSA-N 238.331 1.063 0 50 BDAA Cc1ncc(C(=O)N2CCC[C@@H]2C(=O)O)s1 225949978 UPIXQCQGZMGPHK-SSDOTTSWSA-N 240.284 1.141 0 50 BDAA COc1cccc2c1CCN(CCC(=O)O)CC2 262444213 OESATBGWRHNPFJ-UHFFFAOYSA-N 249.310 1.571 0 50 BDAA C=CC(=O)N1C[C@@H](C)O[C@@H](C(F)(F)F)C1 848979107 CHJONLGAAZQSSF-RNFRBKRXSA-N 223.194 1.351 0 50 BDAA NC1CCN(Cc2ccc3c(c2)OCO3)CC1 11729501 CHPNPFRWYMETGD-UHFFFAOYSA-N 234.299 1.338 0 50 BDAA CNS(=O)(=O)c1cc(C)c(C)cc1OC 16624104 QMMWAPHZJHQBDD-UHFFFAOYSA-N 229.301 1.220 0 50 BDAA CNC(=O)c1ccc(N[C@@H]2C[C@H]3CC[C@H]2C3)nn1 225326099 KRSFCFNWXNMAFX-ATZCPNFKSA-N 246.314 1.437 0 50 BDAA CC(=O)c1nnn(-c2ccccc2F)c1C 11888227 KORAYBCTYNRGBP-UHFFFAOYSA-N 219.219 1.917 0 50 BDAA CN1CCN(Cc2cc(F)ccc2F)CC1 19609033 SOAGAGYAVVCTMN-UHFFFAOYSA-N 226.270 1.712 0 50 BDAA C=CC(=O)N1CCC(C2(C(=O)O)CC2)CC1 1857786928 OXLIHXBOEFDYOE-UHFFFAOYSA-N 223.272 1.276 0 50 BDAA Cc1nccc([C@@H](C)NC(=O)/C=C/CN(C)C)n1 1875376058 XNRRERXFCHBRPQ-BRAIEQGRSA-N 248.330 1.080 0 50 BDAA CO[C@@H]1CN(C(=O)CSC)CC[C@H]1C 187970559 OYTZKXUQCMLYJE-RKDXNWHRSA-N 217.334 1.233 0 50 BDAA CCCNC(=O)c1nc(C)[nH]c2nccc1-2 2325784559 TVABEPYFUISXGE-UHFFFAOYSA-N 218.260 1.358 0 50 BDAA CNC[C@@H](C)CNC(=O)c1ccoc1C 132648935 PJROKRSGUFXNNL-MRVPVSSYSA-N 210.277 1.173 0 50 BDAA C[C@H](OCc1ccccc1)[C@@H](N)C(=O)O 402725 ONOURAAVVKGJNM-WCBMZHEXSA-N 209.245 1.004 0 50 BDAA NS(=O)(=O)c1cc(F)c(Cl)cc1F 2576769 AMCKYGNCTHBNJP-UHFFFAOYSA-N 227.619 1.266 0 50 BDAA biogenic CC[C@]1(c2ccc(O)cc2)NC(=O)N(C)C1=O 2512178 OQPLORUDZLXXPD-GFCCVEGCSA-N 234.255 1.179 0 50 BDAA endogenous,world Cc1cnc(Nc2cnn(C)c2)nc1N(C)C 2356168273 WZSCZDZMSTUBLT-UHFFFAOYSA-N 232.291 1.328 0 50 BDAA Cc1nc(NC(C)C)sc1C(=O)O 8024673 HMEIPWPQQHTZSO-UHFFFAOYSA-N 200.263 1.970 0 50 BDAA CCOc1ccc([C@@]2(C)CC(=O)N(C)C2=O)cc1 4006330 RYCNGLBOVHRQKU-CQSZACIVSA-N 247.294 1.732 0 50 BDAA O=C(O)[C@@H]1C[C@@H](Cc2ccc(F)cc2)CN1 4241317 WXRWCYJRYYTPQO-KOLCDFICSA-N 223.247 1.431 0 50 BDAA COC(=O)C(=C/C=C/c1ccco1)C(=O)OC 4837338 MVCJKERZRGNYNU-HWKANZROSA-N 236.223 1.565 0 50 BDAA CCc1nnc(NC(=O)[C@@H]2CCCO2)s1 8076143 KKBVPDRSYCAPEU-LURJTMIESA-N 227.289 1.218 0 50 BDAA O=S1(=O)C2(Cl)C=C[C@@H]3[C@@H](C=C2)C31Cl 101038088 YZJARSQPHZJMDQ-INFAEJQFSA-N 237.107 1.657 0 50 BDAA O=c1c2ccccc2ncn1C[C@@H]1CCCCO1 21735157 QMTNXMHBFYVWMV-NSHDSACASA-N 244.294 1.966 0 50 BDAA Cc1cc(C)nc(N[C@@H](C)Cc2cnccn2)n1 65410269 OCNBYUSZHNTGDG-NSHDSACASA-N 243.314 1.927 0 50 BDAA COC(=O)c1cc(Cl)c2[nH]c(=O)[nH]c2c1 117018992 VUDPLHWTJYVJSR-UHFFFAOYSA-N 226.619 1.296 0 50 BDAA Cc1cc(C)n(CCCNCc2cc[nH]n2)n1 134282605 FVSOFZGOHBSUGL-UHFFFAOYSA-N 233.319 1.403 0 50 BDAA CC1(NC(=O)OCc2ccccc2)CNC1 110915866 CZSJEUANCQDUJL-UHFFFAOYSA-N 220.272 1.275 0 50 BDAA CCOC(=O)c1c[nH]c(C(=O)OCC)c1CC 36473325 KCKGICNBLYZXQD-UHFFFAOYSA-N 239.271 1.931 0 50 BDAA CCOC(=O)[C@H]1NC(=O)C[C@H]1c1ccccc1 110779 MWCKXXFBEHXSLU-JQWIXIFHSA-N 233.267 1.222 0 50 BDAA biogenic CC[C@@H]1CCN1C(=O)NC1CC(F)(F)C1 335897849 XRYCMHQYOIIBST-MRVPVSSYSA-N 218.247 1.978 0 50 BDAA CN(C)C[C@H]1COCCN(Cc2ccoc2)C1 216277858 PJZOCLIHFQEYFA-CYBMUJFWSA-N 238.331 1.290 0 50 BDAA CCC1(C(=O)N2CC[C@@H](C(=O)O)[C@@H]2C)CC1 261579567 MHZJIIQHYGXLKC-DTWKUNHWSA-N 225.288 1.498 0 50 BDAA c1cn(C[C@@H]2CCCN(Cc3cnc[nH]3)C2)cn1 216546568 GQOIXIXHFLESDJ-GFCCVEGCSA-N 245.330 1.518 0 50 BDAA CSCCCCNC(=O)[C@@H]1CC[C@@H](N)C1 158409711 SBDCJJIEUXUSBN-NXEZZACHSA-N 230.377 1.373 0 50 BDAA O=C(N=c1[nH]ncs1)N1CC[C@H]2CCC[C@@H]21 336108825 DBKAKBVHFBLLLR-SFYZADRCSA-N 238.316 1.366 0 50 BDAA Cc1ncc(CN2CCC(CF)CC2)cn1 336208778 FLTMEMKXCXHZQS-UHFFFAOYSA-N 223.295 1.967 0 50 BDAA O=C(Nc1cc[nH]n1)c1ccccc1F 42413788 LYHVKZIQHBXQMC-UHFFFAOYSA-N 205.192 1.801 0 50 BDAA CN(CCC(=O)O)c1nnc(C(F)F)s1 379784869 HLKUZLKWJZNDSW-UHFFFAOYSA-N 237.231 1.387 0 50 BDAA COc1cc(Br)c(C)nc1N 95835573 ZJHUNXISWBBUSR-UHFFFAOYSA-N 217.066 1.743 0 50 BDAA in-vitro Nc1nnc(-c2ccc(O)c(F)c2)s1 334163067 VPAASZBMBAAJAR-UHFFFAOYSA-N 211.221 1.632 0 50 BDAA CC(C)(C)OC(=O)N1[C@@H]2COC[C@H]1CC(=O)C2 90650877 CQLVVTNYEYTHMM-DTORHVGOSA-N 241.287 1.354 0 50 BDAA O=C(O)C(F)(F)C(F)(F)n1ccnc1 238675583 XNYOJXIOKIATDS-UHFFFAOYSA-N 212.102 1.152 0 50 BDAA CC(=O)N1CCC[C@H]1Cn1cc(C2CC2)nn1 299745991 UONOWSRPYFQDIQ-NSHDSACASA-N 234.303 1.166 0 50 BDAA CNC(=O)C[C@@H]1CCN(Cc2cccc(O)c2)C1 670457227 XIJDSVOVHWKLHE-LBPRGKRZSA-N 248.326 1.350 0 50 BDAA Cc1ccc2nc(Br)nn2c1 95910877 XSNPZBHCNPBGJJ-UHFFFAOYSA-N 212.050 1.800 0 50 BDAA in-vitro O=Cc1cc(O)cc(Br)c1 83428717 XVFGERBEZKEGSS-UHFFFAOYSA-N 201.019 1.967 0 50 BDAA in-vitro O=C(Cc1ccoc1)Nc1ccncc1F 165326592 YESRBXANHRESJE-UHFFFAOYSA-N 220.203 1.995 0 50 BDAA Fc1cc(Cl)ccc1CNC1=NCCN1 186010017 QGIIMIAPVNEPKT-UHFFFAOYSA-N 227.670 1.528 0 50 BDAA Cc1[nH]ncc1C(=O)N1CCC=C(F)C1 273075069 LLYJRUQHPBJBIS-UHFFFAOYSA-N 209.224 1.417 0 50 BDAA O=C(N[C@H]1CCCSC1)N(CCO)C1CC1 170019256 BISDYCIIFLYBHW-VIFPVBQESA-N 244.360 1.048 0 50 BDAA C[C@H](C(=O)Nc1cnns1)c1cccnc1 170607741 APPWUTBZCQVIKQ-ZETCQYMHSA-N 234.284 1.675 0 50 BDAA N[C@H]1CC12CC(NC(=O)N1CCC(F)CC1)C2 1615589693 GJNMBHIKEFQLCB-YZRBJQDESA-N 241.310 1.010 0 50 BDAA O=C1[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)N1Cc1ccco1 101077888 JQNZPVNFGNKHTE-FSZOTQKASA-N 245.278 1.811 0 50 BDAA CCc1ccnc(NC(=O)c2cccc(O)n2)c1 1875249205 KYGFCIVIDIMNAY-UHFFFAOYSA-N 243.266 1.997 0 50 BDAA COC(=O)c1cc(Cl)nc(Cl)n1 1529073 DQNQNLWKAGZNIT-UHFFFAOYSA-N 207.016 1.570 0 50 BDAA in-vitro COc1cc2c(cc1OC)CC(=O)OC2 1580210 XEZRPKWKRMROBK-UHFFFAOYSA-N 208.213 1.303 0 50 BDAA biogenic,in-vitro COC(=O)c1cc(F)c(C)nc1Cl 113150761 AARWZYFWYNJHOQ-UHFFFAOYSA-N 203.600 1.969 0 50 BDAA in-vitro Cc1nc(N(C)CCO)ccc1Br 230075080 WCBKDAWDMIHPTR-UHFFFAOYSA-N 245.120 1.581 0 50 BDAA O=C(C[C@H]1CC1(F)F)N1C[C@H]2C[C@@H](O)C[C@H]2C1 1800414399 QUDSTPGEVKJFDO-JXUBOQSCSA-N 245.269 1.261 0 50 BDAA Cc1ccc(NC(=O)C2(C)COC2)cc1C(=O)O 1875271197 AEDOGHUXTOQAFW-UHFFFAOYSA-N 249.266 1.668 0 50 BDAA C[C@@H]1CN(Cc2ccccc2)CC[C@@H]1N 26897153 MGTFEKWKCLDVNN-YPMHNXCESA-N 204.317 1.856 0 50 BDAA in-vitro COc1ccc(CN(C)CCO)cc1OC 5027852 RWZAEERCNRAKQU-UHFFFAOYSA-N 225.288 1.128 0 50 BDAA Cc1ccn2cc(C(=O)N3CC=CC3)nc2c1 19770573 JZCRTQCFGPQAOR-UHFFFAOYSA-N 227.267 1.655 0 50 BDAA C[C@@H]1CCc2c(sc3nn[nH]c(=O)c23)C1 8677588 VYAIMKYQYSEKME-RXMQYKEDSA-N 221.285 1.504 0 50 BDAA in-vitro O=C(O)c1cccc(OC[C@@H]2CCCO2)c1 12505583 PTDDXWIOXRBSEF-NSHDSACASA-N 222.240 1.943 0 50 BDAA in-vitro Cn1cc(C(=O)O)c(=O)c2ccccc21 121083 WBHKMAPRABNYBR-UHFFFAOYSA-N 203.197 1.237 0 50 BDAA biogenic,in-vitro CSc1ccc([C@@H](N)CC(=O)O)cc1 170342 ZJVWWXSYESPZPZ-VIFPVBQESA-N 211.286 1.883 0 50 BDAA biogenic,in-vitro O=C(O)CNC(=O)c1cc(Cl)ccc1Cl 6240436 HKUAUZSWGMQPOK-UHFFFAOYSA-N 248.065 1.808 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CC[C@@H](CCO)C1 22009711 OYRWWTPZWOPIOO-VIFPVBQESA-N 215.293 1.626 0 50 BDAA in-vitro C[C@H]1CNC(=O)[C@H](C)N1C(=O)OC(C)(C)C 203001635 DIUMEULIRBZIBH-YUMQZZPRSA-N 228.292 1.130 0 50 BDAA NC(=O)c1ccc(N)cc1C(F)(F)F 148375626 SFCGTQFWCJKPMA-UHFFFAOYSA-N 204.151 1.387 0 50 BDAA C=CC(=O)NC[C@@H]1CCc2cccnc21 863970125 AJMIAKOQTUCPMU-JTQLQIEISA-N 202.257 1.414 0 50 BDAA O=C(NCCN1CCOCC1)Nc1ccccc1 19681247 OULIWMYTLUFJKL-UHFFFAOYSA-N 249.314 1.140 0 50 BDAA Nc1ccc(CC(=O)O)cc1Br 40571536 LGUKTYAEODCQMW-UHFFFAOYSA-N 230.061 1.658 0 50 BDAA in-vitro CC1(C)CN(c2ncnc3[nH]ccc23)CC[C@H]1O 275533325 YJQPBJBRPYUEPI-SNVBAGLBSA-N 246.314 1.555 0 50 BDAA FC1(F)CN(Cc2ncc[nH]2)CC1(F)F 334794938 VCUQPYSGWJFZAW-UHFFFAOYSA-N 223.173 1.496 0 50 BDAA CC[C@]1(O)CCN(c2ncnc3[nH]ccc23)C1 490085051 ZIDJMGDKZSTBBG-LBPRGKRZSA-N 232.287 1.309 0 50 BDAA COc1cc2c(cc1-c1ccn(C)n1)OCO2 2100478153 VUUWDCQZGSYWGI-UHFFFAOYSA-N 232.239 1.824 0 50 BDAA N=C1N=C(N)[C@@H](Cc2ccccc2)S1 4158379 BYKXWTFJGRQKAB-MRVPVSSYSA-N 205.286 1.636 0 50 BDAA O=C(O)CNc1ncnc2cc(Cl)ccc12 4294380 AUBGIDWHGKYTLJ-UHFFFAOYSA-N 237.646 1.780 0 50 BDAA CCCCSc1nc(=O)cc(O)n1CC 100834271 VXDABDPHWLWPLP-UHFFFAOYSA-N 228.317 1.861 0 50 BDAA COc1cnc(NC(=O)c2ccco2)cn1 225463661 AATROLBBWDIETJ-UHFFFAOYSA-N 219.200 1.331 0 50 BDAA CC(=O)N1CCN(c2cccc(N)c2C)C1=O 225476990 QWCGAKYBARZGED-UHFFFAOYSA-N 233.271 1.366 0 50 BDAA C=CC(=O)NCc1ccc(-n2cccn2)cc1 115289295 JXDLFQSFIFSCMR-UHFFFAOYSA-N 227.267 1.675 0 50 BDAA CCCO[C@@H]1CCCN(C(=O)c2ccnnc2)C1 20351310 QQSXFSHAIFMPGR-GFCCVEGCSA-N 249.314 1.508 0 50 BDAA Cn1[nH]c2c(cnc3ccc(C(=O)O)cc32)c1=O 26507622 JCLGAYHPGIREEN-UHFFFAOYSA-N 243.222 1.113 0 50 BDAA biogenic COc1cc([N+](=O)[O-])c(OC)cc1CC(=O)O 115334453 ZRPSQSSTOPCPMC-UHFFFAOYSA-N 241.199 1.239 0 50 BDAA Cc1cc(-c2nc3c(cnn3C)[nH]2)n(C)n1 20916080 VUQLAVAMNLTLQZ-UHFFFAOYSA-N 216.248 1.005 0 50 BDAA Cc1cc(C[C@H](C)NC(=O)NC2CC2)n[nH]1 134420719 WAOUIDLTYMTKBD-ZETCQYMHSA-N 222.292 1.111 0 50 BDAA O=C1Nc2cc(Cl)ccc2O[C@H]1CCO 4072883 NDTKQGYAZMGCOH-VIFPVBQESA-N 227.647 1.422 0 50 BDAA O=C1CCOc2cc3c(cc21)OCCC3=O 71774054 FKCRNZDXJVMLPQ-UHFFFAOYSA-N 218.208 1.617 0 50 BDAA COC(=O)c1ccc2c(OC)nc(OC)nc2c1 215765426 NPCOGXWQGDKGCH-UHFFFAOYSA-N 248.238 1.434 0 50 BDAA CC(F)(F)CC(=O)N1CCCSCC1 336044134 LIHBLLRVWUVIRR-UHFFFAOYSA-N 223.288 1.997 0 50 BDAA CCn1ncc2[nH]c(-c3cnn(C)c3C)nc21 48139949 XVFLEHAXUSTASW-UHFFFAOYSA-N 230.275 1.488 0 50 BDAA COc1cccc2c(S(N)(=O)=O)cccc12 98181731 YVXIWLGEICSHPQ-UHFFFAOYSA-N 237.280 1.496 0 50 BDAA Cc1nccn1CC1(CNc2ccncn2)CC1 91390933 JXVJVBBBLXVHBD-UHFFFAOYSA-N 243.314 1.874 0 50 BDAA COc1ccc(CO)c(C(F)(F)F)n1 238394230 HBFZEEQFUADNPE-UHFFFAOYSA-N 207.151 1.601 0 50 BDAA CCC(=O)[C@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C 261507922 NVUGNNQATMLQPB-RKDXNWHRSA-N 243.303 1.336 0 50 BDAA Cc1c[nH]c(C(=O)NC[C@H](C(C)C)N(C)C)n1 534658079 DIJOQQGSGQYOJC-SNVBAGLBSA-N 238.335 1.034 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@H]2[C@@H]1CC[C@H]2O 261507612 KEZZKTYQLOJDSX-LPEHRKFASA-N 227.304 1.767 0 50 BDAA CCc1ccc2ncn([C@@H]3CCOC3)c(=O)c2c1 584891952 BGODPRGLWIKXKU-LLVKDONJSA-N 244.294 1.920 0 50 BDAA Cc1onc(-c2nccs2)c1C(=O)O 675058031 VLBURCBHVPGLHP-UHFFFAOYSA-N 210.214 1.805 0 50 BDAA Cc1ccc2n[nH]cc2c1[C@H]1CC[C@@H](CN)CN1 757211100 JDHDSVVUIAAFRE-GXFFZTMASA-N 244.342 1.871 0 50 BDAA CC1(CC(=O)O)CN(C(=O)OC(C)(C)C)C1 95740499 NLIHIKJCORNUSV-UHFFFAOYSA-N 229.276 1.718 0 50 BDAA in-vitro CNC(=O)[C@H]1C[C@@H]1c1cc(F)c(F)c(F)c1 184703363 KLCXGGPOBFFDSR-RQJHMYQMSA-N 229.201 1.953 0 50 BDAA O=C(NCCn1cccc1)Nc1ccc(F)cn1 170084724 BOKDQYOCOOCROB-UHFFFAOYSA-N 248.261 1.844 0 50 BDAA Cc1n[nH]cc1CN1C(=O)[C@@H]2CCCCN2C1=O 170613926 GQIIFBOLVQPEPU-JTQLQIEISA-N 248.286 1.035 0 50 BDAA CCN1CC(=O)N(c2cc(C)ns2)C1=O 900228811 KKFSWRQBDHLGCV-UHFFFAOYSA-N 225.273 1.240 0 50 BDAA C=CC(=O)N1CCC[C@H]1c1nccs1 710766027 CXCJBWFGTWUDFA-QMMMGPOBSA-N 208.286 1.993 0 50 BDAA NC(=O)[C@@H]1CCN(C[C@@H]2CC[C@@H]3C[C@@H]3C2)C1 585094160 KMFAHTUJRDJUMF-KKOKHZNYSA-N 222.332 1.230 0 50 BDAA CCn1cc([C@@H](C)NC(=O)N2CC3(CC3)C2)cn1 1615588414 PJBBVRMBPXMYOC-SNVBAGLBSA-N 248.330 1.769 0 50 BDAA NS(=O)(=O)Cc1ccccc1Cl 66377 LOGLVGABKVIWBC-UHFFFAOYSA-N 205.666 1.129 0 50 BDAA in-vitro CC(=O)Nc1ccc(C(=O)O)cc1Cl 45786 ZFQGFRPIFLLJKF-UHFFFAOYSA-N 213.620 1.997 0 50 BDAA in-vitro Cc1cc(=O)oc2c(C)c(OCC(=O)O)ccc12 489658 UUOBHEVDLOLOHB-UHFFFAOYSA-N 248.234 1.873 0 50 BDAA biogenic,in-vitro N[C@H](Cc1c(F)cccc1Cl)C(=O)O 6925651 GCLUSJAPDJYKDX-MRVPVSSYSA-N 217.627 1.434 0 50 BDAA in-vitro C[C@@H]1[C@H](C(=O)N(C)c2cnn(C)c2)C1(F)F 335005080 SMLGOISHFJWKJD-HTRCEHHLSA-N 229.230 1.284 0 50 BDAA CCc1ncnc(N[C@H]2C[C@@](C)(O)C2)c1F 574025191 BFFJSRLWCPKPMS-DGFRNANFSA-N 225.267 1.503 0 50 BDAA O=c1[nH]cnc2c1CN(Cc1ccccc1)CC2 30678408 PVNGDFHKRAIVTC-UHFFFAOYSA-N 241.294 1.328 0 50 BDAA in-vitro O=C1NC(=O)[C@]23CC=CC[C@@]12CCCC3 5411824 GQWDTBUFUCDDTJ-VXGBXAGGSA-N 205.257 1.540 0 50 BDAA CCCCNCc1ccc(OCCO)cc1 13730982 DZBHYWBNZNPZER-UHFFFAOYSA-N 223.316 1.947 0 50 BDAA COc1ccc(S[C@H](C)C(N)=O)cc1 21117047 DGJGETPTNUNFST-SSDOTTSWSA-N 211.286 1.661 0 50 BDAA C[C@@H]1CN(C(=O)[C@@H]2CCC(=O)NC2)[C@H](C)[C@@H]1C 399625983 SYQJBVNUVGOZQP-GWOFURMSSA-N 238.331 1.016 0 50 BDAA COC(=O)[C@H]1CN(CCCCC2CC2)CCO1 952994913 ZTFQYRDULBYLGM-GFCCVEGCSA-N 241.331 1.441 0 50 BDAA Cc1ccc(S(=O)(=O)N2CCCC2)cc1 29134 KDWPQSBXEHQMSD-UHFFFAOYSA-N 225.313 1.780 0 50 BDAA CCOC(=O)[C@H]1COc2ccccc2O1 2573004 DDIGEMWIKJMEIU-SNVBAGLBSA-N 208.213 1.390 0 50 BDAA COC(=O)C[C@@H](CC(=O)O)n1cccc1 3091235 YLZOZOZMEPINAH-MRVPVSSYSA-N 211.217 1.067 0 50 BDAA CC1=NNC(=O)[C@@H]1CCc1ccccc1 100127775 FCHOQJFDWATKLO-LLVKDONJSA-N 202.257 1.741 0 50 BDAA CC(C)CNC(=O)C[C@@H]1CCC(=O)[C@H]1C 225412483 STFSBJXUACXSBF-UWVGGRQHSA-N 211.305 1.764 0 50 BDAA CC1(C)NCC[C@H]1NCCCOc1cccnc1 67908284 BPXOUVZIMJSDIL-CYBMUJFWSA-N 249.358 1.581 0 50 BDAA c1nncn1CCC12CCCN1CCC2 65374797 CBLLHBXGUPMYHP-UHFFFAOYSA-N 206.293 1.297 0 50 BDAA Cn1nccc1C(=O)Nc1ccc(F)c(F)c1 1430093 SBJRAIDHMMQREG-UHFFFAOYSA-N 237.209 1.951 0 50 BDAA O=C(O)CCCNc1nc(F)cc(F)n1 2601088 UNJNYBFFPCZPKH-UHFFFAOYSA-N 217.175 1.032 0 50 BDAA CC(=O)C(Cc1ccc(O)cc1)C(C)=O 4002962 MBZXRIRFJPWKHP-UHFFFAOYSA-N 206.241 1.729 0 50 BDAA C[C@H]1C[C@@H](C)CN(C(=O)c2nnc[nH]2)[C@@H]1C 229475287 VGDIRPVHRXQEOL-HRDYMLBCSA-N 222.292 1.311 0 50 BDAA O=c1[nH]ccn1-c1ccc(Br)cn1 231930956 XJEJLZQJTWXQAB-UHFFFAOYSA-N 240.060 1.323 0 50 BDAA C[C@@H]1N(C)CCO[C@@]1(O)c1ccccc1 34290677 RQSXOILZKDHRSN-CMPLNLGQSA-N 207.273 1.182 0 50 BDAA C[C@H](NC(=O)c1ccn(C)c1)C(C)(F)F 334686196 OHWXFIOSWCYBEK-ZETCQYMHSA-N 216.231 1.799 0 50 BDAA Ic1n[nH]c2cccnc12 82048349 CFFQJBHYPFGZLY-UHFFFAOYSA-N 245.023 1.563 0 50 BDAA O=C(O)[C@H]1CCC[C@H](Br)C1=O 139202144 AUQWJFMEDWJXNT-WHFBIAKZSA-N 221.050 1.204 0 50 BDAA COC(=O)C1([C@H](O)C2CCCCC2)CC1 45071744 MVWJJWYXERZADX-SNVBAGLBSA-N 212.289 1.881 0 50 BDAA CN(C)c1ccc(-c2nc(N(C)C)ns2)cn1 426615350 BMZKXGYZDASFAP-UHFFFAOYSA-N 249.343 1.732 0 50 BDAA CC(C)(C)OC(=O)N[C@H]1CN2CC[C@H]1C2 95707696 NIZTZRCJEKIRON-IUCAKERBSA-N 212.293 1.215 0 50 BDAA CCOC(=O)[C@](C)(Br)C(C)=O 146215093 OZXUTTHKNBKELZ-SSDOTTSWSA-N 223.066 1.292 0 50 BDAA Cc1cccc(N[C@@H]2CCNC2=O)c1F 182326447 QPUROVVASMULSF-SECBINFHSA-N 208.236 1.435 0 50 BDAA COC(=O)c1cccc2ncc(N)cc12 255190171 VKGVEJFHNHTTTM-UHFFFAOYSA-N 202.213 1.604 0 50 BDAA CCOC(=O)[C@](N)(c1ccccc1)C(F)(F)F 260805047 WFLKTRJIVUPAQN-SNVBAGLBSA-N 247.216 1.966 0 50 BDAA Cc1cnn([C@@H](C)CNC(=O)c2ncoc2C)c1 534581835 MPBMCPLRAFQLSU-VIFPVBQESA-N 248.286 1.479 0 50 BDAA CCn1ccc(CN2CCc3nocc3C2)n1 670445201 VFCSEGCDOMYBTN-UHFFFAOYSA-N 232.287 1.449 0 50 BDAA CCN1CCCC[C@@H]1CNc1cc(O)ncn1 892460590 PQHLUNJOFKYYMW-SNVBAGLBSA-N 236.319 1.469 0 50 BDAA CC(C)c1ncncc1C(=O)N(C)[C@@H]1CCNC1 269151706 RMAVBPLGFBBJFP-SNVBAGLBSA-N 248.330 1.034 0 50 BDAA O=C(O)[C@H]1CC[C@@H](C(=O)N2CCCCC2)C1 170625942 GUXFPHRQZJBAQP-ZJUUUORDSA-N 225.288 1.500 0 50 BDAA CC(C)(C)[C@@H](NC[C@@H]1CC=CCC1)C(N)=O 195573573 WPRRWLBDEZOFOW-MNOVXSKESA-N 224.348 1.832 0 50 BDAA CCC(=O)N[C@@H](C)C1(OC)CCOCC1 657019317 XRGPAPYDMWDELL-VIFPVBQESA-N 215.293 1.097 0 50 BDAA NCCC(=O)NC[C@@H]1C[C@H](c2ccccc2)CO1 659361880 RYWJCBVZPMERNB-STQMWFEESA-N 248.326 1.024 0 50 BDAA C[C@H](c1cccnc1)N(C)C(=O)c1cnc(O)[nH]1 1506403631 YIHNYSFAMWCXAN-MRVPVSSYSA-N 246.270 1.344 0 50 BDAA Cc1ccn(CCn2ccnc2-c2ncc[nH]2)n1 1875243317 AYEQMNAOSHIAHC-UHFFFAOYSA-N 242.286 1.478 0 50 BDAA Cc1nc(NC[C@@H](C)O)ccc1Br 223785793 OLCCMMRELVLAOS-ZCFIWIBFSA-N 245.120 1.945 0 50 BDAA CCC(C)(C)NC(=O)c1cc(=O)c(OC)co1 225603907 HQEUPOMKKXYTPR-UHFFFAOYSA-N 239.271 1.567 0 50 BDAA O=C(O)CCNC(=O)c1ccc(F)cc1 8555997 PJBOGHUSZFFYNT-UHFFFAOYSA-N 211.192 1.030 0 50 BDAA in-vitro COc1cccc(CNCCN(C)C)c1 19831432 XMQLSZFTTPDIRP-UHFFFAOYSA-N 208.305 1.346 0 50 BDAA in-vitro CCCN(CCC)CCCN1CCNCC1 22028942 INURTONYJXVENS-UHFFFAOYSA-N 227.396 1.404 0 50 BDAA in-vitro CCc1cc(C(=O)N=[S@](C)(=O)CC)n(C)n1 925863081 HDEXVXFPYIWSNB-MRXNPFEDSA-N 243.332 1.240 0 50 BDAA C[C@@]12C[C@H]1CN(C(=O)c1cn3ccsc3n1)C2 1772805798 SHPKSVUQTMDFJG-UFBFGSQYSA-N 247.323 1.878 0 50 BDAA CCCC[S@](=O)C[C@H](COC)OC(C)=O 5707975 PELWSXJKDOEKTO-ZUZCIYMTSA-N 236.333 1.113 0 50 BDAA Nc1ccc2c(c1)CCCN2C(=O)C1CC1 11847696 IFPFNXVWUVKXJT-UHFFFAOYSA-N 216.284 1.958 0 50 BDAA COc1c(O)cc(C(=O)O)cc1Br 13379435 XKPMZMJYQDNWDG-UHFFFAOYSA-N 247.044 1.862 0 50 BDAA CCCNC(=O)[C@@H](C)NC(=O)OC(C)(C)C 19414226 NIOOIBJUERRSSA-MRVPVSSYSA-N 230.308 1.426 0 50 BDAA COc1ccc([C@@H](O)CCC(=O)O)cc1 395692 SRVHFMOPFVVMSB-JTQLQIEISA-N 210.229 1.593 0 50 BDAA in-vitro CC(=O)c1ccc(N(CC(=O)O)N=O)cc1 4543137 RWORSMWSYZMIKJ-UHFFFAOYSA-N 222.200 1.462 0 50 BDAA in-vitro Cc1ccc(-c2[nH]oc(=O)c2CCN)cc1 12404724 LWYVDHFIDLNLNM-UHFFFAOYSA-N 218.256 1.445 0 50 BDAA in-vitro Nc1ncc(F)cc1I 19736832 WQSPIURCJCRCIF-UHFFFAOYSA-N 238.003 1.408 0 50 BDAA in-vitro Cc1cc(C)c(C)c(O[C@@H](C)C(N)=O)c1 19931375 JPKWBJBFBYMUSE-JTQLQIEISA-N 207.273 1.864 0 50 BDAA NC1(c2ccc(C(=O)O)cc2)CCOCC1 1857783968 WMKQQBJRQLKWJM-UHFFFAOYSA-N 221.256 1.349 0 50 BDAA C=CC(=O)NCc1cccnc1N1CCCC1 863971582 ZRLQDDWROPEWIR-UHFFFAOYSA-N 231.299 1.484 0 50 BDAA COc1cnccc1[C@H](C)NCc1ncn(C)n1 1875285667 VLAZGSPXURXRDO-VIFPVBQESA-N 247.302 1.070 0 50 BDAA COCc1cc(Cn2cccc(F)c2=O)no1 1875281003 KTCMALQGVMDVDP-UHFFFAOYSA-N 238.218 1.170 0 50 BDAA C=CC(=O)N[C@@H](COC)CC1CCOCC1 1776000383 ZDHMBLGVWMZMHG-LLVKDONJSA-N 227.304 1.120 0 50 BDAA Cc1n[nH]cc1CN[C@@H](c1nccn1C)C1CC1 271806304 MFROUWZWCQCZBG-GFCCVEGCSA-N 245.330 1.693 0 50 BDAA C=COCCNC(=O)C(=O)Nc1cccc(C)c1 2995471 CDVVAYGBKRQGDK-UHFFFAOYSA-N 248.282 1.210 0 50 BDAA C[C@@](NC(=O)c1ccc[nH]1)(C(=O)O)C1CCC1 2325817155 WSKCQFGEJFNBLB-LBPRGKRZSA-N 236.271 1.388 0 50 BDAA CC(=O)c1c(C)nc(C)nc1NC(=O)C(C)C 135605 GODJAZQSSWKXQK-UHFFFAOYSA-N 235.287 1.891 0 50 BDAA O=C(O)c1ncccc1Br 2456171 KBDIRPOTVAODSA-UHFFFAOYSA-N 202.007 1.542 0 50 BDAA in-vitro CCOP(=O)(CCC(=O)O)OCC 2565755 YLIOJOOKMJEHJM-UHFFFAOYSA-N 210.166 1.727 0 50 BDAA NCCCNC(=O)C12CC3CC(CC(C3)C1)C2 4838648 WOPJTLDQPWBBJD-UHFFFAOYSA-N 236.359 1.668 0 50 BDAA Cn1ncc(N2C[C@H]3CC[C@H]2C3)c(Cl)c1=O 245265698 HCDJXRLZGLILKK-YUMQZZPRSA-N 239.706 1.422 0 50 BDAA CO[C@H]1C[C@@H](CO)N(c2ncccc2Cl)C1 309293616 QVZKXIQIPKERLZ-IUCAKERBSA-N 242.706 1.321 0 50 BDAA CN(C)CCNC1C2CC3CC(C2)CC1C3 22045017 CXUOYTDMRQVDJC-UHFFFAOYSA-N 222.376 1.962 0 50 BDAA O=Cc1c(Cl)ncnc1N1CCCCC1 8729808 IUEHRQABKBYSDT-UHFFFAOYSA-N 225.679 1.933 0 50 BDAA O=c1ccnc(Nc2ccc(F)cc2)[nH]1 1281340 FNLBEMGGJIKKRR-UHFFFAOYSA-N 205.192 1.653 0 50 BDAA Cc1nc(N)oc1[C@@H](O)c1ccccc1 1400773 FASVISFMVZDJNP-VIFPVBQESA-N 204.229 1.647 0 50 BDAA CCOC(=O)CCN1C[C@H](C)C[C@@H](C)C1 36667741 IDIXQDLEKMHRAK-GHMZBOCLSA-N 213.321 1.918 0 50 BDAA Cc1cc(Cl)ccc1CNCC(=O)N(C)C 128740567 MTYLEQZRNBOHCT-UHFFFAOYSA-N 240.734 1.826 0 50 BDAA O=C(N[C@H]1CNC[C@H]1F)OCc1ccccc1 83317134 KZWUUEWPRQZDNF-MNOVXSKESA-N 238.262 1.223 0 50 BDAA CSc1nc(C)cc2n[nH]c(=S)n12 196647587 QYSQGEGOQKTDBC-UHFFFAOYSA-N 212.303 1.817 0 50 BDAA O=C(OCc1cc2c(cn1)OCCC2)C1CC1 2325774744 PJLHKUHPADCPKK-UHFFFAOYSA-N 233.267 1.860 0 50 BDAA c1csc(O[C@@H]2C[C@@H]3CC[C@H](C2)N3)n1 263625102 WSZMESVHFZZJOG-BRPSZJMVSA-N 210.302 1.805 0 50 BDAA Cc1ccc2c(c1)[C@@H](C)CN[C@@H]2C(=O)O 395368156 JJJBYLYEOSOSDJ-KWQFWETISA-N 205.257 1.827 0 50 BDAA biogenic C[C@@H]1C(=O)N(C)CCN1c1cc(C2CC2)ncn1 641503607 NMSZNNHEPBPVSV-SECBINFHSA-N 246.314 1.021 0 50 BDAA C=CC(=O)NCc1cccc(C(F)(F)F)n1 1335866251 HRQBINBYZWVNIG-UHFFFAOYSA-N 230.189 1.903 0 50 BDAA C[C@H]1COCC[C@@H]1Nc1ncccc1C(=O)O 304226808 PTJXWUFEGIAJQS-WPRPVWTQSA-N 236.271 1.617 0 50 BDAA CC(C)(C)OC(=O)N[C@@H]1CC[C@@]12CCNC2 95743185 WRSIZFQACIWVCA-SKDRFNHKSA-N 226.320 1.653 0 50 BDAA in-vitro Cc1oc2c(c1C(=O)O)C1=NCCN1C=N2 100059115 JOTJZLWZHQFULB-UHFFFAOYSA-N 219.200 1.022 0 50 BDAA in-vitro O=C(O)CN1CCS[C@H]2CCCC[C@@H]21 170026310 KEHGMPDVUYUSGU-IUCAKERBSA-N 215.318 1.431 0 50 BDAA C[C@H](O)c1cccc(OCC2OCCO2)c1 194646688 GMOFKIDTSGLUTA-VIFPVBQESA-N 224.256 1.492 0 50 BDAA CN(CCCN1CCCCC1)[C@@H]1CCCNC1 67805961 DAKLEDMVKDJWOA-CQSZACIVSA-N 239.407 1.546 0 50 BDAA CCCCS(=O)(=O)N[C@H]1CCC[C@@H]1N(C)C 1615699509 CQYJAYANFBQNIX-QWRGUYRKSA-N 248.392 1.189 0 50 BDAA Cc1cccc(CNCC[C@H]2CCOC2)n1 220591094 QBDVNTSITVXHBL-LBPRGKRZSA-N 220.316 1.906 0 50 BDAA O=C(O)[C@H]1[C@H]2C=C[C@@H]([C@@H]3C=C[C@H]23)[C@H]1C(=O)O 104751164 XARPJNURSRMEGX-UXRPAEDSSA-N 220.224 1.006 0 50 BDAA COC(=O)c1ccc(Br)nc1N 216075663 JZENREVYAXXYQR-UHFFFAOYSA-N 231.049 1.213 0 50 BDAA in-vitro COc1ccc([C@H]2C[C@H](C)N(C(=O)CN)C2)cc1 237278299 CAWLSRYSNYYPGW-JQWIXIFHSA-N 248.326 1.358 0 50 BDAA C[C@@H]1CCCN(c2ccc(C(N)=O)cc2N)C1 19094031 RCECLIJCWZSIRW-SECBINFHSA-N 233.315 1.604 0 50 BDAA CO[C@@H]1CCC[C@@]12CCCN(CCC(=O)O)C2 1704337375 VMXVWUSLNLEHKX-YPMHNXCESA-N 241.331 1.742 0 50 BDAA O=C(C[C@H]1C=CCC1)N(CCO)Cc1ncc[nH]1 1704315610 MBYOHVSTHXSWRW-NSHDSACASA-N 249.314 1.087 0 50 BDAA O=C(CN1CCCCC1=O)N[C@H]1C=CCCC1 158440615 RQLJNAKYMVVLNA-NSHDSACASA-N 236.315 1.224 0 50 BDAA Brc1csc(N2CCOCC2)n1 34936261 XPFAGXZWVZAYCS-UHFFFAOYSA-N 249.133 1.742 0 50 BDAA in-vitro CCCCN(CCCC)C[C@@H](O)COC 5503513 UOSJUJZBHZNUAQ-GFCCVEGCSA-N 217.353 1.896 0 50 BDAA COc1ccc2c(c1)nc(NCCCO)n2C 15947871 XFIXESQSIRJANY-UHFFFAOYSA-N 235.287 1.376 0 50 BDAA Clc1ccc(NCn2cncn2)nc1 19299972 WRZUECBLWLADJI-UHFFFAOYSA-N 209.640 1.396 0 50 BDAA Cc1cccc(CNCCN2CCOCC2)c1 19953891 RXEKNFKXCDJLIE-UHFFFAOYSA-N 234.343 1.417 0 50 BDAA Cc1cc(-c2ccc(C3(O)CNC3)cc2)ccn1 935619324 VKRBSQKRYMTNFG-UHFFFAOYSA-N 240.306 1.848 0 50 BDAA C=CC(=O)N1CCOC(C2CC2)(C2CC2)C1 863971440 TWXLQCYOIWAOTH-UHFFFAOYSA-N 221.300 1.590 0 50 BDAA C=CC(=O)N1CCn2c(nnc2C2CCCC2)C1 888102244 QLUGENPLVYIXHY-UHFFFAOYSA-N 246.314 1.464 0 50 BDAA CC(=O)N1CCN(Cc2cc(C)co2)[C@@H](C)C1 894035164 VZQFNNNLPBLGNC-NSHDSACASA-N 236.315 1.641 0 50 BDAA C=CC(=O)Nc1cccc(N2C(=O)CCC2=O)c1 1776003144 BTCKHCPTZIGPDW-UHFFFAOYSA-N 244.250 1.465 0 50 BDAA CC(F)(F)CCNC(=O)N1CCOCC1 336399608 OESREXYYMIRUQU-UHFFFAOYSA-N 222.235 1.074 0 50 BDAA COc1ccc(C(=O)O)c(OC)c1F 212224275 YDGFFRLWOROFMN-UHFFFAOYSA-N 200.165 1.541 0 50 BDAA COc1ccc(C(=O)CCN(C)C)cc1F 264324 RNKMLXKYVDDHBX-UHFFFAOYSA-N 225.263 1.969 0 50 BDAA CCOC(=O)Cc1ccc2nc(N)sc2c1 337909 HBYRGKVSKZCQGF-UHFFFAOYSA-N 236.296 1.984 0 50 BDAA O=Cc1cn(CCCO)c2ccccc12 4992752 UPVVKWWCJMWYND-UHFFFAOYSA-N 203.241 1.836 0 50 BDAA CCCS(=O)(=O)c1ccc(O)cc1 59758054 HOGLGHYDRFLALS-UHFFFAOYSA-N 200.259 1.576 0 50 BDAA c1ccc([C@H]2NCCN3CCC[C@H]23)cc1 22035044 WLVJVWZEFAATBB-CHWSQXEVSA-N 202.301 1.795 0 50 BDAA c1ccn(CCc2nc(C3CC3)n[nH]2)c1 65461815 MOBYZWJWOJSRCV-UHFFFAOYSA-N 202.261 1.726 0 50 BDAA O=C(O)CC(=O)OCCc1ccccc1 113859237 XUWSQRZZDCBBRF-UHFFFAOYSA-N 208.213 1.247 0 50 BDAA C[C@@H](CN)N(C)C(=O)Cc1ccc(F)c(F)c1 135232746 QRYKNOVIIIQFBG-QMMMGPOBSA-N 242.269 1.313 0 50 BDAA Nc1cc(-c2cccc3c2CCNC3)ncn1 71751899 NKJCCFHNBSYJQA-UHFFFAOYSA-N 226.283 1.372 0 50 BDAA COC(=O)c1cn(-c2cccc(C)n2)cn1 169527 YGMATZMQQHWPSX-UHFFFAOYSA-N 217.228 1.362 0 50 BDAA O=C(O)[C@H]1CS[C@@H](c2ccsc2)N1 205061 HFXYHJCOHIVMIH-RQJHMYQMSA-N 215.299 1.536 0 50 BDAA in-vitro O=C(O)CCC(=O)OCC1CCCCC1 448815 HZXMLBSUEZTYHZ-UHFFFAOYSA-N 214.261 1.975 0 50 BDAA biogenic CCOC(=O)CN1C(=O)[C@@H](C)Oc2ccccc21 4108688 QDAFKNSISJMJQE-SECBINFHSA-N 249.266 1.364 0 50 BDAA COC(=O)c1nc(Cl)nc(Cl)c1OC 34604989 WPKWCOJJOVQDPB-UHFFFAOYSA-N 237.042 1.579 0 50 BDAA CNC(=O)[C@@H](C)NCc1ccc(Cl)cc1C 129991808 JISUZTSJVNNTGR-SECBINFHSA-N 240.734 1.873 0 50 BDAA C[C@@H]1CN(CCCOc2ccccc2)CCN1 40456393 IHKBNNAWHIZIEW-CYBMUJFWSA-N 234.343 1.749 0 50 BDAA O=C(CCN1C[C@@H]2CC[C@H]1C2)NCc1ccno1 222455052 CFTAGYDFLSUAFF-MNOVXSKESA-N 249.314 1.165 0 50 BDAA CC(C)[C@H]1CN(CCc2ccccn2)C[C@@H]1N 91932248 QJRMUOMIUNJUMB-KGLIPLIRSA-N 233.359 1.539 0 50 BDAA CC(C)(C)OC(=O)N1CC(F)(F)[C@@H]1CO 238143941 PDINYBWXFNXFHY-LURJTMIESA-N 223.219 1.233 0 50 BDAA CC(C)(C)CCNC(=O)C(C)(C)c1nn[nH]n1 2325807084 YWOSEJWGCRYQLV-UHFFFAOYSA-N 239.323 1.030 0 50 BDAA O=C(C[C@@H]1C[C@H]2CC[C@H]1C2)N1CC[C@@H](O)C1 250860748 QDYFZXOIVXSZJM-FIQHERPVSA-N 223.316 1.406 0 50 BDAA CCCn1ncnc1[C@H](C)NC(=O)c1ccon1 299761223 XJYIZDREFBMEBO-QMMMGPOBSA-N 249.274 1.167 0 50 BDAA C[C@@H]1CNS(=O)(=O)c2cc(F)ccc2C1 396036543 CETKCHXNDBXUGE-ZETCQYMHSA-N 229.276 1.296 0 50 BDAA O=C(O)c1cnc(NC(=O)C2CCC2)o1 725256546 SZVSJBRXFCZCOX-UHFFFAOYSA-N 210.189 1.111 0 50 BDAA C[C@@H](C[C@@H](O)c1ccco1)Nc1cc(N)ncn1 1339610619 SKFCSHMELKDWPZ-DTWKUNHWSA-N 248.286 1.576 0 50 BDAA CN(C)c1c(F)cc(C(=O)O)cc1F 62721228 MMXTZPBDHBIRNX-UHFFFAOYSA-N 201.172 1.729 0 50 BDAA in-vitro C[C@@H]1CC[C@@H](CNC(=O)OC(C)(C)C)CN1 62036931 NXXUMFZHNHWZLA-NXEZZACHSA-N 228.336 1.899 0 50 BDAA in-vitro COc1cccc(C)c1C(=O)N1CC(C(=O)O)C1 952972099 ZJOHNNOONGZPLA-UHFFFAOYSA-N 249.266 1.160 0 50 BDAA CC(C)(C)OC(=O)NC1(C2(C(=O)O)CC2)CC1 211829894 KLLSEJPLBJVYTB-UHFFFAOYSA-N 241.287 1.909 0 50 BDAA O=C(NC1(c2nn[nH]n2)CCCC1)C1=CCCC1 408285138 CSKLBWPCFKUNGX-UHFFFAOYSA-N 247.302 1.196 0 50 BDAA C=CC(=O)N(C)Cc1ncc(C2CC2)o1 585086941 WMFLXTDMJLSDRZ-UHFFFAOYSA-N 206.245 1.696 0 50 BDAA Cc1nc(-c2ccc(OC[C@@H]3CO3)cc2)no1 196830654 APQOSRQYKACETC-LLVKDONJSA-N 232.239 1.823 0 50 BDAA N[C@@H]1CCCN(Cc2ccc(F)cc2)C1 20457747 NMGICMVQPPCKCW-GFCCVEGCSA-N 208.280 1.749 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CC[C@@](CF)(C(=O)O)C1 114497735 DWRBUHFHONCAED-NSHDSACASA-N 247.266 1.668 0 50 BDAA COc1ccccc1NC(C)(C)C(=O)O 4244812 UZHWAXFPZBAHMZ-UHFFFAOYSA-N 209.245 1.970 0 50 BDAA in-vitro CC(C)(C)OC(=O)NCC1CCNCC1 12651150 VHYXAWLOJGIJPC-UHFFFAOYSA-N 214.309 1.511 0 50 BDAA in-vitro O=C1CNC(=O)c2ccc(Cl)cc2N1 15442571 FAVPJIZQGHYIEW-UHFFFAOYSA-N 210.620 1.022 0 50 BDAA in-vitro CCNc1c(N)c(=O)oc2ccccc12 13454274 RSJWHNDPEDHXDH-UHFFFAOYSA-N 204.229 1.807 0 50 BDAA Cc1cccc(OC[C@@H]2CNC(=O)O2)c1 6217300 SMIBUWOERMXWTE-JTQLQIEISA-N 207.229 1.482 0 50 BDAA CN(CC1CC1)C(=O)c1ccnc2[nH]ncc12 2325776329 ZIXODEIRGGNKFJ-UHFFFAOYSA-N 230.271 1.440 0 50 BDAA N=C(N)NC(=N)Nc1cc(Cl)ccc1Cl 89404 ISWYMEZLJNBVDA-UHFFFAOYSA-N 246.101 1.823 0 50 BDAA CC(C)=CC(=O)N1C(=O)c2ccccc2C1=O 409410 XCNVDBBQAMEOFN-UHFFFAOYSA-N 229.235 1.775 0 50 BDAA COC(=O)Cn1c(C)nc2ccccc21 615128 MAUWOBKXBDKYQX-UHFFFAOYSA-N 204.229 1.518 0 50 BDAA CC(C)(C)c1ccc(C[C@H](N)C(=O)O)cc1 2392305 CSJZKSXYLTYFPU-NSHDSACASA-N 221.300 1.939 0 50 BDAA O=C(O)[C@H]1C[C@H]1C(=O)Nc1ccccc1F 4105088 UUPDSGSJUTZAKM-RQJHMYQMSA-N 223.203 1.485 0 50 BDAA O=C(O)COc1ncnc2ccccc12 4992704 ILCNFBGYXLMVEH-UHFFFAOYSA-N 204.185 1.093 0 50 BDAA CN[C@H]1CCCN(C(=O)/C=C/c2ccccn2)C1 133230077 HVHRZAVVEKFOOA-GWJCSSMESA-N 245.326 1.305 0 50 BDAA O=C(NC1=NCCS1)[C@H]1C[C@H]2CC[C@H]1C2 100843274 HTYLXNMMALQHHI-CIUDSAMLSA-N 224.329 1.642 0 50 BDAA aggregator CCCn1c([C@H](C)OC(C)C)n[nH]c1=O 65434731 MQTCVVBGLVBEOU-QMMMGPOBSA-N 213.281 1.467 0 50 BDAA O=C(CCl)N[C@@H]1CCc2sccc2C1=O 139232636 HHYJAXVNUAFIKB-SSDOTTSWSA-N 243.715 1.601 0 50 BDAA CCOC(=O)c1c(N)sc2c1CCC2 35797 BOJXCJDYZJSPMZ-UHFFFAOYSA-N 211.286 1.996 0 50 BDAA biogenic,in-vitro Cc1ccc2nc(-c3nn[nH]n3)ccc2c1 2536610 DGQVIQKYEKLXCG-UHFFFAOYSA-N 211.228 1.723 0 50 BDAA O=C(O)Cc1ccc(OC[C@H]2CO2)c(Cl)c1 6091854 FQBFPTMSLNQVNW-MRVPVSSYSA-N 242.658 1.745 0 50 BDAA C=CC(=O)N1CCN(C(=O)OCC(C)C)CC1 328596814 AICWLLAPSGQDPB-UHFFFAOYSA-N 240.303 1.109 0 50 BDAA Cc1ccc(O)c(CN2CCC[C@H](N(C)C)C2)n1 156068540 RMDICUNKIFJBOK-LBPRGKRZSA-N 249.358 1.622 0 50 BDAA COC1([C@H](C)NC(=O)c2cccnc2)CCC1 332478025 PGFWXFZSTUXUOY-JTQLQIEISA-N 234.299 1.769 0 50 BDAA Cc1nc(CN[C@@H](C)Cn2cccn2)cs1 35272298 YZHSFTPUCDSFQK-VIFPVBQESA-N 236.344 1.826 0 50 BDAA O=C(C1[C@@H]2CCCC[C@@H]12)N1CCC[C@@H](O)C1 219500471 QXYAIILHPHRTFA-GMTAPVOTSA-N 223.316 1.406 0 50 BDAA COC[C@H](O)CN(C)C1C[C@H](C)C[C@@H](C)C1 239359625 AEXZOQLIHGGEOU-NQBHXWOUSA-N 229.364 1.750 0 50 BDAA Cc1nccn1CC1(CNc2ncncn2)CC1 219006616 GPFOSCKIGXJAOB-UHFFFAOYSA-N 244.302 1.269 0 50 BDAA C[C@H](C(=O)NCC[C@H]1CCNC1)c1cccnc1 262588278 PYOBUNOSJMWANE-NWDGAFQWSA-N 247.342 1.301 0 50 BDAA CN(C)CCn1cnc2ccsc2c1=O 32565222 WILIGQLERJLDAZ-UHFFFAOYSA-N 223.301 1.020 0 50 BDAA Cc1ccc([C@H](C)NC(=O)C2=NCCN2)cc1 40456260 MOPDHQDAXSBKCH-JTQLQIEISA-N 231.299 1.174 0 50 BDAA Cc1nc(CCN(C)c2ccn(C)n2)cs1 285229048 XZDMCCMASTZOAP-UHFFFAOYSA-N 236.344 1.864 0 50 BDAA O=C(CCl)N[C@H]1CCc2sccc2C1=O 139232786 HHYJAXVNUAFIKB-ZETCQYMHSA-N 243.715 1.601 0 50 BDAA COC(=O)c1cc(F)cc2c1CC[C@H]2N 238384567 BUDLOWSOWKSKRK-SNVBAGLBSA-N 209.220 1.558 0 50 BDAA CC(C)[C@H](NC(=O)C(F)(F)C(F)F)C(=O)O 178283040 SIEKGVVZRXDZED-BYPYZUCNSA-N 245.172 1.112 0 50 BDAA CC[C@H](NC(=O)c1ccncc1C)[C@H]1C[C@H](O)C1 244884305 YJNCMFVXPIJQRF-GVXVVHGQSA-N 248.326 1.669 0 50 BDAA Cc1cc(C(=O)N(C)C[C@H]2CCOC2)nc(C)n1 347797034 IZPUOMWVCSARCU-LLVKDONJSA-N 249.314 1.202 0 50 BDAA COC(=O)c1ccc2c(c1)C[C@@H]([C@H](C)N)CO2 675063378 DWECNXLLMVUDKR-GZMMTYOYSA-N 235.283 1.372 0 50 BDAA Cc1cc2c[nH]nc2cc1[C@@H]1C[C@@H](CN)CCN1 757213033 NISONDBJJCLGMX-HZMBPMFUSA-N 244.342 1.871 0 50 BDAA C[C@@]1(CNS(C)(=O)=O)CCOC2(CCC2)C1 1334020919 OFZBAWRXVWXHDQ-SNVBAGLBSA-N 247.360 1.275 0 50 BDAA CCCCCc1nc(-c2ccc(=O)n(C)c2)n[nH]1 952973563 OEDPWOUOLXCFRA-UHFFFAOYSA-N 246.314 1.903 0 50 BDAA CC1=C(C)CN(c2nnnn2C2CC2)CC1 952849010 MCWYFNMOOYHQRT-UHFFFAOYSA-N 219.292 1.555 0 50 BDAA O=c1[nH]nc2ccc(C(F)(F)F)cn12 95616397 LQMGJFYJBYMLCF-UHFFFAOYSA-N 203.123 1.041 0 50 BDAA in-vitro C=CC(=O)N[C@@H](C)[C@H]1CCCN(C2CCC2)C1 390834773 YJSYEBGLPVAYIZ-RYUDHWBXSA-N 236.359 1.942 0 50 BDAA C[C@@H](OCC1CC1)C(=O)Nc1ccc(N)nc1 170048231 FFTYCGCRJZLRFJ-MRVPVSSYSA-N 235.287 1.417 0 50 BDAA N[C@]12CC[C@H]1CN(C(=O)NC1CCC=CCC1)C2 1615588798 DSDFDNXQYQHCSL-FZMZJTMJSA-N 249.358 1.618 0 50 BDAA Cc1[nH]nc(O)c1CC(=O)N[C@@H]1C=CCCC1 1857690320 GSAQPAZDKBRTHS-SECBINFHSA-N 235.287 1.191 0 50 BDAA CCN1C(=O)C[C@H](Nc2ccc(C)c(C)c2)C1=O 471043 ORDLUOQZYJVQKP-LBPRGKRZSA-N 246.310 1.863 0 50 BDAA CC(C)(C)OC(=O)N1[C@H]2C=C[C@H]1COC2 214704283 KTJGIZVGQFSDEO-IUCAKERBSA-N 211.261 1.561 0 50 BDAA CC(C)=CC(=O)N1C[C@H](C)[C@@](O)(C2CC2)C1 709977391 SCTCOYYPWUTHMB-GXFFZTMASA-N 223.316 1.572 0 50 BDAA CCO[C@H](CC)C(=O)N1CCC[C@H](C(=O)O)C1 136108810 NUZHGKDVRDZOOK-VHSXEESVSA-N 243.303 1.125 0 50 BDAA CCc1occc1C(=O)N[C@@H](C)C(=O)O 234159519 YZURRSHDCLXCDG-LURJTMIESA-N 211.217 1.045 0 50 BDAA C=CC(=O)N1CCNC(=O)[C@H]1c1ccccc1F 863971130 GMESKWKFWQGXGP-GFCCVEGCSA-N 248.257 1.011 0 50 BDAA CC1(C(=O)Nc2nc(O)c3c(n2)CCC3)CCC1 1775990778 HJIHXXCCDCGPQO-UHFFFAOYSA-N 247.298 1.800 0 50 BDAA COCc1ccc(CN2CC(=O)N[C@@H](C)C2)cc1 449519243 BMJPFQCJFFAYLM-NSHDSACASA-N 248.326 1.153 0 50 BDAA O=C(O)c1cccn(Cc2ccccc2)c1=O 169396 JMUXBAQFXTYJBB-UHFFFAOYSA-N 229.235 1.595 0 50 BDAA O=C1NC(=O)[C@H](c2cccc3ccccc23)N1 236404 AHRDDAGNPCRNSH-NSHDSACASA-N 226.235 1.720 0 50 BDAA CCOc1ccccc1OC[C@@H](O)CNC 322089 HVHAKWVTUGYANI-JTQLQIEISA-N 225.288 1.044 0 50 BDAA Cc1cc(C(=O)Nc2ccc3c(c2)OCO3)no1 426277 UPDNUZSLPBHEPI-UHFFFAOYSA-N 246.222 1.964 0 50 BDAA O=C(NCc1ccccc1)c1cnsn1 613428 WYZDZWYFLWYAHW-UHFFFAOYSA-N 219.269 1.468 0 50 BDAA CCCCOC(=O)COCC(=O)OCCCC 1682881 GYTOWSMQXHCYNU-UHFFFAOYSA-N 246.303 1.690 0 50 BDAA O=C(O)C[C@H](C(=O)O)c1ccccc1Cl 1670228 JKZMBINIIFRDHY-ZETCQYMHSA-N 228.631 1.983 0 50 BDAA C[C@@]1(C(=O)N2CCOCC2)CC1(Cl)Cl 2115709 OOUZPAHXXHUISZ-QMMMGPOBSA-N 238.114 1.429 0 50 BDAA Cc1nn([C@H](C)C(=O)O)c(C)c1Cl 2537590 ZFBIVBZRAMXENI-ZCFIWIBFSA-N 202.641 1.799 0 50 BDAA CCNC(=O)C(=O)Nc1ccc(C)c(C)c1 2899054 BHQTWPHKDRDYIL-UHFFFAOYSA-N 220.272 1.378 0 50 BDAA CCOC(=O)[C@]1(C(=O)O)C[C@@H]1c1ccccc1 3080832 DIKKCRMDEAACQI-ZWNOBZJWSA-N 234.251 1.808 0 50 BDAA C[C@@H]1CCC[C@@H](C)N1c1nnc(N)s1 3913667 DJQXUFKAVNHPLD-RNFRBKRXSA-N 212.322 1.888 0 50 BDAA aggregator O=C(O)c1cc(-n2cnnc2)ccc1Cl 4414081 MYPYOBGBVHWJOE-UHFFFAOYSA-N 223.619 1.619 0 50 BDAA COC(=O)c1cc(N)c(C(C)(C)C)c(N)c1 4773463 DVZKXJOTHIYOQD-UHFFFAOYSA-N 222.288 1.935 0 50 BDAA CCn1c(=O)n(C[C@H]2CS2)c2ccccc21 4989918 RYQZMDRSLGBJJY-VIFPVBQESA-N 234.324 1.938 0 50 BDAA Cc1ccc(CN2CCC[C@@H](O)C2)cc1 4990219 LTOWTJRPZHQZHR-CYBMUJFWSA-N 205.301 1.952 0 50 BDAA CCOC(=O)Cc1n[nH]c(=O)c2ccccc12 8652362 XBIOFKSFKYRIIX-UHFFFAOYSA-N 232.239 1.029 0 50 BDAA CC(C)(C)OC(=O)NC[C@H]1C[C@@H](O)C1 102145589 PXNMQSMWUFXYNE-ZKCHVHJHSA-N 201.266 1.282 0 50 BDAA N[C@@H]1CN(Cc2ccccc2)CC12CC2 34502149 PGEGEJNTABPWJH-GFCCVEGCSA-N 202.301 1.610 0 50 BDAA CN1C(=O)NC(=O)[C@](C)(C2=CCCCC2)C1=O 3830910 UYXAWHWODHRRMR-LBPRGKRZSA-N 236.271 1.201 0 50 BDAA biogenic,world CNC(=O)[C@@H]1CCC[C@H]1N[C@@H](C)c1ccccn1 253394208 ALWORZOEFFWKAC-DMDPSCGWSA-N 247.342 1.647 0 50 BDAA C[C@H](N[C@@H]1CCC(=O)N[C@@H]1C1CC1)C1CCC1 366922531 ALSLVESTCYOZHM-MRCXROJRSA-N 236.359 1.822 0 50 BDAA CCOC(=O)CCNCc1ccncc1 36667747 RPIXQGXKUHONTA-UHFFFAOYSA-N 208.261 1.124 0 50 BDAA CC1(C)CN(S(=O)(=O)C2CC2)[C@@H]2CCC[C@@H]21 334376660 FHSKGCIHIWUGLN-WDEREUQCSA-N 243.372 1.989 0 50 BDAA CC(C)NC(=O)N[C@@H](C)c1cncc(F)c1 334333155 SQNNAKJUSGAAKS-QMMMGPOBSA-N 225.267 1.989 0 50 BDAA COc1ccc(F)cc1C(=O)/N=c1\[nH]ccn1C 82286571 MWVVHQTVZSOXAS-UHFFFAOYSA-N 249.245 1.242 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@H](O)[C@H](C2CC2)C1 95628326 GBPAFGLZEYEDNR-VHSXEESVSA-N 227.304 1.624 0 50 BDAA Nc1cc(CC(=O)O)c(C(F)(F)F)cn1 238656962 WNGLAJGKWSGDOM-UHFFFAOYSA-N 220.150 1.310 0 50 BDAA CC(C)(C)OC(=O)N1CC(F)(F)[C@@H]2NC[C@@H]21 95630801 XLTKDPRBZWJZEZ-NKWVEPMBSA-N 234.246 1.213 0 50 BDAA COC[C@@H]1CCN1C(=O)OC(C)(C)C 113046122 KQMVCAPEQIQSSZ-QMMMGPOBSA-N 201.266 1.642 0 50 BDAA Cc1cccc2c(=O)n([C@H]3CCCNC3)cnc12 258191326 MSEYOQHLDZQOEE-NSHDSACASA-N 243.310 1.629 0 50 BDAA CCc1n[nH]cc1N1CCC(C(=O)OC)CC1 725263949 WTHMCQCENCOLJI-UHFFFAOYSA-N 237.303 1.362 0 50 BDAA CCc1noc(C)c1C(=O)Nc1cn(C)nc1C 741195951 WSSDUBJWDKIUKL-UHFFFAOYSA-N 248.286 1.840 0 50 BDAA C[C@@H](O)CN(C)c1nccc2occc12 195575078 UEVXSSZAVXUWDC-MRVPVSSYSA-N 206.245 1.645 0 50 BDAA N[C@@H]1CN(C(=O)C2CC=CC2)CC12CCC2 1615605735 BZMFYUMYZCKZTE-LLVKDONJSA-N 220.316 1.292 0 50 BDAA Cn1ccnc1NC(=O)c1cnc(C2CC2)nc1 1276126987 UMSRYUVRNRLMCI-UHFFFAOYSA-N 243.270 1.340 0 50 BDAA COC(=O)c1ccc(N)c(Br)c1 1437415 AIUWAOALZYWQBX-UHFFFAOYSA-N 230.061 1.818 0 50 BDAA in-vitro CC(C)(C)OC(=O)NC1(C(=O)O)CCOCC1 1081430 SPPDKPRJPFTBEV-UHFFFAOYSA-N 245.275 1.145 0 50 BDAA in-vitro O=C(O)[C@@H]1CCS(=O)(=O)c2ccccc21 117298992 SIXDNAOJMRQGSG-MRVPVSSYSA-N 226.253 1.032 0 50 BDAA in-vitro Cn1cnc2c1CCN(C(=O)OC(C)(C)C)C2 117737443 DUMAWKAQTHEMJF-UHFFFAOYSA-N 237.303 1.713 0 50 BDAA C[C@@H]1SCCn2c(CCn3cccn3)nnc21 1775977455 GTEBVANHXUPZRR-VIFPVBQESA-N 249.343 1.525 0 50 BDAA O=C1NC(=O)/C(=C/c2cccnc2)S1 11565477 TXSRCDFKQZSXES-DAXSKMNVSA-N 206.226 1.406 0 50 BDAA CN(C)c1ccc(NC(=O)c2nc[nH]n2)cc1 5686950 BSMHEPILDQOKAK-UHFFFAOYSA-N 231.259 1.123 0 50 BDAA O=C(O)[C@H](c1ccsc1)N1CCOCC1 12954336 FXNFVONNFHQFES-VIFPVBQESA-N 227.285 1.206 0 50 BDAA CCNS(=O)(=O)Cc1ccccc1C 16579160 AYXVSSSRYRPCJX-UHFFFAOYSA-N 213.302 1.434 0 50 BDAA O=C(COc1ccc(F)cc1)Nc1ccon1 16605612 OZXBSHDRJJFUBE-UHFFFAOYSA-N 236.202 1.831 0 50 BDAA C/C(=C\c1ccccc1)CN1CCN(C=O)CC1 16662832 YJXRTQBAVDVKPP-SDNWHVSQSA-N 244.338 1.864 0 50 BDAA COC(=O)c1cc2sc(C=O)cc2[nH]1 169794991 PUHJYPWZKYNWFJ-UHFFFAOYSA-N 209.226 1.829 0 50 BDAA COC(=O)c1cc(Cl)nc(Cl)c1N 14982051 WJJUPJNQONPAJG-UHFFFAOYSA-N 221.043 1.757 0 50 BDAA in-vitro CCOC(=O)c1cnc(C(F)(F)F)nc1O 16158477 QTKCIBZWYLMGRS-UHFFFAOYSA-N 236.149 1.378 0 50 BDAA in-vitro O=C(c1ncccc1F)N1CCCc2n[nH]cc21 834681685 DVLKZBPATILWBC-UHFFFAOYSA-N 246.245 1.537 0 50 BDAA Clc1nc2[nH]ccc2c(=NCc2cnco2)[nH]1 1875295815 RJXKUJKDZDEJFH-UHFFFAOYSA-N 249.661 1.633 0 50 BDAA CNC(=O)[C@@H](C)N[C@@H]1CC[C@@H](C)[C@@H](C)C1 134810498 GNWSGTHKHNIYGI-LMLFDSFASA-N 212.337 1.535 0 50 BDAA COc1nccnc1NCc1cccc(CO)c1 686296167 UNGALEOVXIWMJL-UHFFFAOYSA-N 245.282 1.590 0 50 BDAA C[C@@H]1CC[C@@H](O)CN1Cc1ccc(C(=O)O)cc1 399162691 ALNKKZNGUHVOBE-ZWNOBZJWSA-N 249.310 1.730 0 50 BDAA c1cc(OCc2ccon2)cc(-n2cnnn2)c1 12428854 DARHBGMFNWILBA-UHFFFAOYSA-N 243.226 1.229 0 50 BDAA CCOC(=O)c1ccncc1C(=O)OCC 39106 SIOSRDUNOOIMCE-UHFFFAOYSA-N 223.228 1.435 0 50 BDAA Cc1cc(=O)oc2cc(O[C@H](C)C(=O)O)ccc12 123791 UDYRIQUHULSYII-MRVPVSSYSA-N 248.234 1.953 0 50 BDAA biogenic,in-vitro CC[C@@H](C)NCc1ccc(C(=O)NC)o1 186796 WQPHBGZERRNIRG-MRVPVSSYSA-N 210.277 1.527 0 50 BDAA O[C@H]1CCCN(Cc2ccc(F)c(F)c2)C1 199705 FQQLIVFCYSBCBI-JTQLQIEISA-N 227.254 1.922 0 50 BDAA Cc1ccc(C)c(OCC(=O)N2CCOCC2)c1 508863 KNQDRJJBJVAOSS-UHFFFAOYSA-N 249.310 1.541 0 50 BDAA O=C1[C@@H]2CCCN2C(=O)N1c1ccccc1 1587436 FHGRKWZRKJMSFG-JTQLQIEISA-N 216.240 1.618 0 50 BDAA CC(=O)c1ccc(N2CCOCC2)c(N)c1 2577571 USTRDUGLBOJUOB-UHFFFAOYSA-N 220.272 1.308 0 50 BDAA CCOC(=O)c1cc(C=O)c(O)c(C=O)c1 3200573 DXSVGUGURKNATE-UHFFFAOYSA-N 222.196 1.194 0 50 BDAA CCNC(=O)NC(=N)Nc1nc2ccccc2o1 4008864 CWCVHUWMXDNQJL-UHFFFAOYSA-N 247.258 1.494 0 50 BDAA CC(C)(C)OC(=O)NC[C@H]1CCCCN1 4202419 DIRUVVRMWMDZAE-SECBINFHSA-N 214.309 1.653 0 50 BDAA CCN(CC)CC(=O)Nc1ccccc1OC 4993561 MULDTYNOXOMLNF-UHFFFAOYSA-N 236.315 1.976 0 50 BDAA CC(C)[C@@H](N)CCN(C)C(=O)c1ccoc1 132989269 ZWQDNLWPEWWBRN-NSHDSACASA-N 224.304 1.725 0 50 BDAA COc1ccc(C(=O)[C@@H](C)N)cc1OC 53194846 WCTWVUARVFTBTD-SSDOTTSWSA-N 209.245 1.234 0 50 BDAA in-vitro CC1(CCNCc2ccccc2)OCCO1 135001609 GHOBVRFQGCYJJJ-UHFFFAOYSA-N 221.300 1.929 0 50 BDAA CNC(=O)[C@H](C)Oc1cccc(OC)c1 20456927 QGNKALIHVOZDFO-QMMMGPOBSA-N 209.245 1.209 0 50 BDAA CCCCCCOCCN1CCOCC1 25559127 JNTYXYNVUNFWCJ-UHFFFAOYSA-N 215.337 1.916 0 50 BDAA CC(C)(C)OC(=O)N1CCCC[C@@H]1O 21991309 ZBCXTNPVDVWHNC-QMMMGPOBSA-N 201.266 1.726 0 50 BDAA N[C@@H]1CCc2c(C(=O)O)cc(C(=O)O)cc21 309515786 XYMUMBRTRRWZHE-SECBINFHSA-N 221.212 1.029 0 50 BDAA Cc1onc(-c2ccccc2)c1C(N)=O 138320 CFEABDMXHARUJU-UHFFFAOYSA-N 202.213 1.749 0 50 BDAA O=C(O)c1nn2cccnc2c1Br 2578479 JEBAERKIRWXWQL-UHFFFAOYSA-N 242.032 1.190 0 50 BDAA O=C(Nc1nncs1)c1ccn(C(F)F)n1 2771110 YWBAUBZXHPFONA-UHFFFAOYSA-N 245.214 1.382 0 50 BDAA CNC[C@H]1CCN(C(=O)/C=C/c2ccccn2)C1 328595884 IVUUWLVVVVNBAL-BTDICHCPSA-N 245.326 1.163 0 50 BDAA CCS[C@@H]1CCC[C@@H]1NCC(OC)OC 233984527 ZLRXJKWRHNIEGP-VHSXEESVSA-N 233.377 1.869 0 50 BDAA Cc1ccc(C(=O)NC2(C(F)F)CC2)nn1 334729957 SPWYGUPRMZGUQW-UHFFFAOYSA-N 227.214 1.313 0 50 BDAA CCc1nc(CNC(=O)C2(C)COC2)cs1 331972148 CYDAPZCKEWTHLX-UHFFFAOYSA-N 240.328 1.358 0 50 BDAA CN1C[C@H](NC(=O)OCc2ccccc2)CC1=O 74861392 LJZLFXVXFXIIBV-LLVKDONJSA-N 248.282 1.144 0 50 BDAA O=C([C@H]1CC12CC2)N1CC[C@@H](N2CCCCC2)C1 335061388 PFBANGSFFLXKQH-CHWSQXEVSA-N 248.370 1.873 0 50 BDAA CCn1ncnc1CN(C)[C@@H](C)c1ccncc1 193455562 BNCRNKDUVIVNSF-NSHDSACASA-N 245.330 1.886 0 50 BDAA CCn1nc(-c2cncc(N)c2)nc1N(C)C 426477294 XEJUASFHAAONIH-UHFFFAOYSA-N 232.291 1.008 0 50 BDAA CC(C)(C)OC(=O)N[C@H]1CCC(=O)OC1 145685539 NIZFUEFAOHKWFS-ZETCQYMHSA-N 215.249 1.217 0 50 BDAA Cc1n[nH]c(C)c1-c1cccc(CC(=O)O)n1 534658228 HGASFVUDXLUDIT-UHFFFAOYSA-N 231.255 1.716 0 50 BDAA CO[C@H]1COC[C@@H]1Nc1nc2cc(C)ccc2o1 290559522 ADIZELVBJGNALG-JQWIXIFHSA-N 248.282 1.962 0 50 BDAA Cc1ccc2n[nH]cc2c1[C@@H]1CNCC[C@H]1N 757212105 LPVODKCTTXHODT-MWLCHTKSSA-N 230.315 1.276 0 50 BDAA CN1CCC[C@H]1C(=O)N1CCC(F)CC1 881607888 BZYAWVSCBXVOHL-JTQLQIEISA-N 214.284 1.041 0 50 BDAA Cc1cc(Br)cn(C)c1=O 71517223 UEHHXNZKBMALIY-UHFFFAOYSA-N 202.051 1.456 0 50 BDAA in-vitro CCOC(=O)c1cnc(CN)nc1C(F)(F)F 1775954825 MSFHINYKQAEPOP-UHFFFAOYSA-N 249.192 1.131 0 50 BDAA C[C@H](O)CN(C)c1cc(Br)ccn1 195575087 AYHREDBKILJYER-ZETCQYMHSA-N 245.120 1.661 0 50 BDAA Cc1cc(C(=O)NC2CC(CC(=O)O)C2)ccn1 718046745 ANDGDFAUZAUUHH-UHFFFAOYSA-N 248.282 1.373 0 50 BDAA C1CN(C2CSCCSC2)CCO1 1506425831 HSNTVTHZSIKYOZ-UHFFFAOYSA-N 219.375 1.167 0 50 BDAA Cc1cccc(CN(C[C@H](C)O)C[C@H](C)O)c1 759126 RICIYQLEWHRWOG-STQMWFEESA-N 237.343 1.559 0 50 BDAA O=C(O)c1cncc(Br)c1 39490 FQIUCPGDKPXSLL-UHFFFAOYSA-N 202.007 1.542 0 50 BDAA in-vitro NC(=O)N1CCC(Oc2ccccc2)CC1 204364649 QLXDCWNBKVCFSF-UHFFFAOYSA-N 220.272 1.609 0 50 BDAA CC(C)c1ccc(CN(CCO)CCO)cc1 279834 GSLNSLKONOEONZ-UHFFFAOYSA-N 237.343 1.597 0 50 BDAA O=c1[nH]c2cncc(Br)c2[nH]1 553381 LACRAZSEDWFGFM-UHFFFAOYSA-N 214.022 1.014 0 50 BDAA in-vitro C[C@H](O)CNCCOc1ccccc1F 2879984 ZNYPREBZIWARED-VIFPVBQESA-N 213.252 1.175 0 50 BDAA O=C1C[C@@H](c2ccc(-c3cnccn3)cc2)CN1 1857710419 WKGKALWJKGCCGX-GFCCVEGCSA-N 239.278 1.747 0 50 BDAA OCc1nc(-c2ccccc2)[nH]c1CO 5117415 UUQQGGWZVKUCBD-UHFFFAOYSA-N 204.229 1.061 0 50 BDAA in-vitro Cc1n[nH]c(NCCc2ccccc2)nc1=O 8772861 DMKPLKFQNBYLAC-UHFFFAOYSA-N 230.271 1.128 0 50 BDAA CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H](O)C1 22015927 IUKYKMHCKDLTJC-RKDXNWHRSA-N 215.293 1.815 0 50 BDAA in-vitro C[C@H](NC(=O)c1ccc(=O)[nH]c1)c1ccccc1 11363892 CCJYNWQKNHZILN-JTQLQIEISA-N 242.278 1.866 0 50 BDAA CC(C)Cn1cc(NC(=O)NC2CC2)cn1 266339153 BHNBRYITXDZTQV-UHFFFAOYSA-N 222.292 1.823 0 50 BDAA O=C(O)CCCn1c(=O)[nH]c2ccccc21 16698697 PTNUQSFEJXMNOQ-UHFFFAOYSA-N 220.228 1.194 0 50 BDAA in-vitro COC(=O)C1=CCCCC(O)=C1C(=O)OC 17824054 CCRHLYNVGLCGOJ-UHFFFAOYSA-N 226.228 1.255 0 50 BDAA COC(=O)C1(Oc2ccccc2)CCNCC1 205361050 HBLAGNCPXAWKTE-UHFFFAOYSA-N 235.283 1.361 0 50 BDAA O=C(Nc1nc[nH]n1)c1cc2ccccc2o1 5731730 DWDQUJAVUDJMLH-UHFFFAOYSA-N 228.211 1.803 0 50 BDAA Cc1ocnc1CNCc1cn2ccnc2s1 1875284911 UTIMHXLADDTCMP-UHFFFAOYSA-N 248.311 1.982 0 50 BDAA C=CC(=O)N[C@H](C)c1nc(C)c(C(=O)O)s1 1776004558 MCERSEVKYXNTHX-ZCFIWIBFSA-N 240.284 1.513 0 50 BDAA C=CC(=O)NC[C@@H]1CCc2cc(F)ccc2O1 1776000352 VXQYOJYKHAAMQY-NSHDSACASA-N 235.258 1.822 0 50 BDAA Cc1ccccc1[C@H]1CN([C@@H](C)C(=O)O)CCO1 237511143 SZWKQYVKIWOBTQ-WCQYABFASA-N 249.310 1.841 0 50 BDAA COCC1(N(C)Cc2cccc(C(=O)O)c2)CC1 252483937 FLDQKMVAPJUEHG-UHFFFAOYSA-N 249.310 1.996 0 50 BDAA CN(C(=O)c1cscn1)[C@H]1C[C@@H](C(=O)O)C1 659228348 KPWMDUMIOAQIRR-KNVOCYPGSA-N 240.284 1.078 0 50 BDAA CC(=O)Nc1ccc(C2=NNC(=O)CC2)cc1 40672 FCMLZDWJHIZDRM-UHFFFAOYSA-N 231.255 1.259 0 50 BDAA biogenic COCc1nc(-c2c[nH]c3nccc-3c2)nn1C 2100543315 PEISAZQTHWQXRN-UHFFFAOYSA-N 243.270 1.456 0 50 BDAA CCS(=O)(=O)N[C@@H](C)CCc1ccccc1 371916 HVCOCEFZYAORAF-NSHDSACASA-N 241.356 1.947 0 50 BDAA O=C1Nc2ccccc2N2C(=O)CC[C@H]12 1556524 IGGJFWHMDVHJFQ-SECBINFHSA-N 202.213 1.134 0 50 BDAA CSc1nc(N)cc(C(F)(F)F)n1 1587207 DQSVETDPHKBGEL-UHFFFAOYSA-N 209.196 1.800 0 50 BDAA COc1nccn2c(-c3cn[nH]c3)cnc12 2356137294 JCFNGDDZPWUERA-UHFFFAOYSA-N 215.216 1.128 0 50 BDAA CCOc1ccccc1CNc1nnnn1C 4344241 KTSGGHCMLFJJJR-UHFFFAOYSA-N 233.275 1.221 0 50 BDAA C[C@@H]1CCN2C(=O)N(c3ccncc3)C(=O)[C@H]2C1 225453655 GINHXQKVBHUJIY-MWLCHTKSSA-N 245.282 1.649 0 50 BDAA CC(C)[C@H](N)CCN(C)C(=O)[C@@H]1C[C@H]1C 246577842 VIYLABHZSHGBOL-GMTAPVOTSA-N 212.337 1.474 0 50 BDAA COc1ccc(-c2cc(=O)[nH]c(N)n2)cc1 20249761 RHUOPLLLMLLDEH-UHFFFAOYSA-N 217.228 1.028 0 50 BDAA C[C@H](Cn1ccnc1)NCc1n[nH]c2c1CCC2 67805028 AKJJTBJVEKNXOA-SNVBAGLBSA-N 245.330 1.273 0 50 BDAA C[C@H]1NC(=S)N([C@H]2CCC3(CC3)C2)C1=O 2325799082 SWMSINBMWMVRJU-SFYZADRCSA-N 224.329 1.424 0 50 BDAA Fc1ccc(-c2n[nH]cc2Cn2cnnc2)cc1 67872664 RIXBPYUGOFQSLZ-UHFFFAOYSA-N 243.245 1.856 0 50 BDAA CC(=O)Nc1c(C)cc(C)cc1C(=O)O 16624063 DYTODXRADQAPQX-UHFFFAOYSA-N 207.229 1.960 0 50 BDAA CCNc1nc(SC)ncc1C(=O)O 118355925 UTWUINCSWMKVEY-UHFFFAOYSA-N 213.262 1.329 0 50 BDAA CC(C)(C[S@@](=O)c1ccc(O)cc1)C(=O)O 12336847 LMCJCLABELTAGC-INIZCTEOSA-N 242.296 1.611 0 50 BDAA Cc1cc(C[C@H](C)NC(=O)N[C@H]2C[C@@H]2C)n[nH]1 119481561 NBNYGEUPLJPZFU-LAEOZQHASA-N 236.319 1.357 0 50 BDAA O=C(O)[C@@H]1CC[C@@H](C(=O)O)N1Cc1ccccc1 6529518 QREMUNONTQIPQO-QWRGUYRKSA-N 249.266 1.189 0 50 BDAA Nc1nc2cccc(C(F)(F)F)c2c(=O)[nH]1 34382816 NOJQKNWGRVCAOC-UHFFFAOYSA-N 229.161 1.524 0 50 BDAA Cc1nnc(NC(=O)[C@]2(C)C[C@@H]2F)s1 335177033 SHAWLYDYHXHFFS-YLWLKBPMSA-N 215.253 1.533 0 50 BDAA C[C@H]1CNCCN1C(=O)C[C@@H](C)c1ccncc1 125844588 IABJXTKUVPOELP-NEPJUHHUSA-N 247.342 1.396 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@H]2C[C@]2(CN)C1 76644049 INOKOAOSLHGWOK-KWQFWETISA-N 212.293 1.202 0 50 BDAA COC(=O)[C@H]1CCn2c(nnc2-c2ccoc2)C1 601044232 KNBOQBGLNRIWAV-QMMMGPOBSA-N 247.254 1.274 0 50 BDAA CCN(CCN(C)C)C(=O)c1cccn1C1CC1 215774023 NYYUSFJULQRPRB-UHFFFAOYSA-N 249.358 1.847 0 50 BDAA COC[C@H](C)C(=O)N1CC(Cc2ccccc2)C1 378489892 CVSBLMRKWKMEHH-LBPRGKRZSA-N 247.338 1.970 0 50 BDAA O=C(C(=O)N1CCCCC1)c1ccccc1 49816223 BWSCMJUJHSJAEV-UHFFFAOYSA-N 217.268 1.882 0 50 BDAA COC(=O)[C@H]1C[C@H](C)CN1C(=O)OC(C)(C)C 196756945 RTBTZFJPMXXHHP-DTWKUNHWSA-N 243.303 1.805 0 50 BDAA O=C(O)[C@H]1C[C@@H]1COCc1ccccc1 98181758 FYOFPRGAVPMDRY-MNOVXSKESA-N 206.241 1.924 0 50 BDAA CNCCn1cc(CCC2CCCC2)nn1 95355539 DFYXVTYSQXEHOI-UHFFFAOYSA-N 222.336 1.620 0 50 BDAA C[C@@H]1C[C@H](N[C@H]2CCN3CCCC[C@@H]23)CN1C 252120089 KSFQVCUTJFMEDY-RFGFWPKPSA-N 237.391 1.295 0 50 BDAA CS(=O)(=O)c1cccc2ncc(O)cc12 261508745 WLWBWWPZLRLBKI-UHFFFAOYSA-N 223.253 1.344 0 50 BDAA Cc1cc(C)nc(N[C@@H](C)Cn2cncn2)n1 270278518 LRUMDINWMQCRFQ-JTQLQIEISA-N 232.291 1.186 0 50 BDAA O=C1C[C@H](Oc2ccc(Br)cc2)N1 299805426 NQEVODJKSGEQMS-VIFPVBQESA-N 242.072 1.674 0 50 BDAA CC[C@@H](C(=O)NCc1nonc1C)n1cccc1 584889052 LPMMYMIWOQSEAQ-NSHDSACASA-N 248.286 1.447 0 50 BDAA CN(CCn1ccnc1)C(=O)c1cncc(F)c1 584893171 OZQFFCOBQIDUPJ-UHFFFAOYSA-N 248.261 1.189 0 50 BDAA CCOC(=O)Cc1ccc(-n2cnnc2O)cc1 675083823 XKDYAJOUJYSMCV-UHFFFAOYSA-N 247.254 1.079 0 50 BDAA Cc1c[nH]c(CNCC2CC2)c(C)c1=O 685948897 VYLSKHKPFNTVIP-UHFFFAOYSA-N 206.289 1.491 0 50 BDAA COC(=O)/C=C/c1cnc2cccnc2c1 66054299 FJBYEFBNBGNGPC-SNAWJCMRSA-N 214.224 1.816 0 50 BDAA in-vitro Cc1cc(C(=O)NCC2(C)COC2)ccc1F 83521238 IVGWFMLMEQRXCZ-UHFFFAOYSA-N 237.274 1.900 0 50 BDAA CO[C@@H](C)C(=O)Nc1ccc(C(=O)O)cc1C 168577672 OBBBLCCSKHURBX-QMMMGPOBSA-N 237.255 1.667 0 50 BDAA C=CC(=O)NCc1nc2c(s1)CCC2 719553668 FHNIGRHCOOPFJW-UHFFFAOYSA-N 208.286 1.434 0 50 BDAA O=C1CO[C@H](c2cccc(Cl)c2)CN1 170641480 CPTVUNGJWARTTL-VIFPVBQESA-N 211.648 1.528 0 50 BDAA in-vitro COCCCS[C@@H]1CCCCNC1=O 187941325 LPEKLQWQVZKAHI-SECBINFHSA-N 217.334 1.425 0 50 BDAA CCN(CC(N)=O)C(=O)c1sccc1C 189670235 OEGCIIYVTYTECS-UHFFFAOYSA-N 226.301 1.004 0 50 BDAA Cc1nc(CSc2nnc3ccccn23)n[nH]1 644097628 VLHQZVNAKZXJAT-UHFFFAOYSA-N 246.299 1.448 0 50 BDAA Cc1ccoc1C(=O)NCCn1cccn1 195240028 ARCIQVMSDAIMKU-UHFFFAOYSA-N 219.244 1.215 0 50 BDAA Cc1cc(C(=O)N[C@@H]2CC[C@@H](N)C2)ccc1O 67934303 GVBIABALQBNINW-GHMZBOCLSA-N 234.299 1.310 0 50 BDAA Cc1ccc([C@H](C)NC(=O)c2cn[nH]c2)cn1 1857683855 OSGNCEMOMGQSFI-VIFPVBQESA-N 230.271 1.604 0 50 BDAA O=C(O)Cc1c(F)c(F)nc(F)c1F 1020775 SOHLFVREHOCIMD-UHFFFAOYSA-N 209.098 1.265 0 50 BDAA in-vitro O=C(N[C@H]1CCNC1)OCc1ccccc1 2527479 DSOICHFMGRBFCM-NSHDSACASA-N 220.272 1.275 0 50 BDAA in-vitro CCN(CC)CCNC(=O)c1ccc(O)cc1 3643584 ROIPQARTTVUKGN-UHFFFAOYSA-N 236.315 1.464 0 50 BDAA in-vitro C[C@H]1[C@H](C(=O)N(C)c2cnn(C)c2)C1(F)F 335005082 SMLGOISHFJWKJD-POYBYMJQSA-N 229.230 1.284 0 50 BDAA Cc1cc(C)cc(CN2C[C@@H]3CC(=O)N[C@@H]3C2)c1 1857715158 FAWRRMKLOJRKPY-UONOGXRCSA-N 244.338 1.624 0 50 BDAA Nc1ccccc1-c1nn2cnnc2s1 12860992 LXBAPDUJKAIRGJ-UHFFFAOYSA-N 217.257 1.435 0 50 BDAA in-vitro O=C(c1onc2ncccc12)N1C[C@H]2CC[C@H]1C2 1857692632 NICWBQYIDOAKAG-IUCAKERBSA-N 243.266 1.847 0 50 BDAA CC(=O)N1CCC[C@@H]1[C@@H]1C[C@H](C)CC[C@@H]1O 253396797 DPAKSVREXUVEGZ-MGAJPHDKSA-N 225.332 1.794 0 50 BDAA N[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1 15014807 USPVRBVWGQTTLY-MRVPVSSYSA-N 210.664 1.404 0 50 BDAA in-vitro C=CC(=O)Nc1cccc2c1N(C(C)=O)CC2 952833568 FTFMGFYIIAOVDD-UHFFFAOYSA-N 230.267 1.720 0 50 BDAA O=C(O)C1(c2cncc(-c3cncnc3)c2)CC1 1875332995 UMFZBAJGZBIPKL-UHFFFAOYSA-N 241.250 1.655 0 50 BDAA CCc1nccc(N(C)Cc2ncccn2)n1 895061419 DTBHBOGTUCRCSJ-UHFFFAOYSA-N 229.287 1.465 0 50 BDAA CCc1ccccc1C(=O)NC(C)(C)C(=O)OC 156659071 RWBNKEQOCYIBTC-UHFFFAOYSA-N 249.310 1.930 0 50 BDAA CCOC(=O)[C@@H]1CNc2ccccc2C1=O 40659 MVJOPRHICXQNLB-SECBINFHSA-N 219.240 1.474 0 50 BDAA COc1ccc([C@@]2(C)CC(=O)N(C)C2=O)cc1 235402 GMDZFTDSLXTEJR-CYBMUJFWSA-N 233.267 1.342 0 50 BDAA O=C(O)c1ccc(OCCCCCO)cc1 2383356 DSKAHWKQBWNZCK-UHFFFAOYSA-N 224.256 1.926 0 50 BDAA CC(C)[C@H]1CCC(=O)C[C@H]1OCC(=O)O 4532399 PPPCNBYRWDHKNV-NXEZZACHSA-N 214.261 1.481 0 50 BDAA COc1ccc2c(c1)c(=O)c1c(C)n[nH]c1n2C 4543176 IVRDLSFYEJCZSQ-UHFFFAOYSA-N 243.266 1.732 0 50 BDAA CC(C)(C)OC(=O)N[C@H]1C[C@H](CO)C1 100005412 PCPNTJQMXAHNOA-OCAPTIKFSA-N 201.266 1.282 0 50 BDAA Clc1ccc(NCCN2CCNCC2)cc1 22917477 JXPWMXZXMFWBGT-UHFFFAOYSA-N 239.750 1.657 0 50 BDAA C[C@@H]1C[C@H](N[C@H]2CCN(CC3CC3)C2)CN1C 252477606 RGLPTCLUYOGMCQ-XBFCOCLRSA-N 237.391 1.153 0 50 BDAA CCN1CCC[C@H](CNC(=O)[C@H]2C[C@H]2C)C1 252517722 PVPYEWASVQBCNQ-UTUOFQBUSA-N 224.348 1.491 0 50 BDAA CC(C)c1nc(CN(C)C(=O)c2cn[nH]c2)no1 215153944 GWYTVABQQGVCNM-UHFFFAOYSA-N 249.274 1.188 0 50 BDAA Cc1nc(C2CCNCC2)sc1C(=N)O 328579696 WZECRHDYYRGQGH-UHFFFAOYSA-N 225.317 1.802 0 50 BDAA CC[C@@H](O)CCNC(=O)Nc1ccc(F)cn1 123426735 BIDKVERLTFJQHW-SECBINFHSA-N 241.266 1.503 0 50 BDAA C[C@]1(F)CCN(C(=O)NCc2cc[nH]n2)C1 334262391 VEMWSMPTJALQFF-JTQLQIEISA-N 226.255 1.053 0 50 BDAA CCc1nc(CN(C)[C@H]2CCCNCC2)no1 261542796 PZVOAXDYJGIFOL-JTQLQIEISA-N 238.335 1.206 0 50 BDAA CCS[C@@H](C(=O)NC[C@@H](N)CC)C(C)C 449601615 ATFVKGMMXBLOBW-VHSXEESVSA-N 232.393 1.618 0 50 BDAA O=C([C@@H]1CCCCO1)N1CCC(CF)CC1 334530861 AUGUOSNBBIVOJO-NSHDSACASA-N 229.295 1.764 0 50 BDAA COc1ccc(Br)c(C(=O)O)c1N 40226017 HMCXJHVLOBBQJV-UHFFFAOYSA-N 246.060 1.738 0 50 BDAA CC(C)OCCSc1nnc(O)[nH]1 194620062 CLIYDUUOFJFYNM-UHFFFAOYSA-N 203.267 1.027 0 50 BDAA CN(C)C1CN(C(=O)[C@H]2CCC[C@H](F)C2)C1 335537697 AEQQPWJFPJRELC-UWVGGRQHSA-N 228.311 1.287 0 50 BDAA CC(C)(C)OC(=O)NC[C@H]1CNC[C@H]1F 148821302 UMQUBAWDZABAPY-HTQZYQBOSA-N 218.272 1.069 0 50 BDAA N=C(O)CNC(=O)c1cc(O)c2ccccc2c1 336392475 MBEIOCZRTKRIEL-UHFFFAOYSA-N 244.250 1.810 0 50 BDAA c1ccc(CN2CCc3[nH]ncc3C2)cc1 95628820 FDDKOUHZLNIBTN-UHFFFAOYSA-N 213.284 1.968 0 50 BDAA CCNC(=O)COc1ccc(C)c(C)c1 41104145 ODFQVGYEFBLXLS-UHFFFAOYSA-N 207.273 1.818 0 50 BDAA C[C@H](Oc1cccc(-c2cnn(C)c2)c1)C(N)=O 534658144 ZECNHTKROSFIHO-VIFPVBQESA-N 245.282 1.340 0 50 BDAA N[C@H]1[C@H]2CC[C@@H]1CN(C[C@@H](O)c1ccccc1)C2 534636292 WTPCSRGLJOXTNV-LXTVHRRPSA-N 246.354 1.389 0 50 BDAA Cc1ccccc1[C@H]1CN([C@H](C)C(=O)O)CCO1 299752249 SZWKQYVKIWOBTQ-DGCLKSJQSA-N 249.310 1.841 0 50 BDAA Cc1[nH]nc(C(=O)NCC(F)F)c1C 267749992 WMHYUWAVRHKFIP-UHFFFAOYSA-N 203.192 1.021 0 50 BDAA COc1cc2c(cc1OC)N[C@@H](C)CC(=O)N2 214133224 UGUUIFVCCICKEH-ZETCQYMHSA-N 236.271 1.846 0 50 BDAA CC(=N)Nc1n[nH]c(C)c1Br 71864435 OHZMKMBGWSOESH-UHFFFAOYSA-N 217.070 1.890 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CCC[C@]12CCNC2=O 72194187 JXDVMKQFPSVLBZ-GFCCVEGCSA-N 240.303 1.276 0 50 BDAA in-vitro O=c1[nH]cc(F)c2ccc([N+](=O)[O-])cc12 167434873 MYHQJKYNRMJVQA-UHFFFAOYSA-N 208.148 1.575 0 50 BDAA COc1ccnc(NCc2nocc2C)n1 708275981 RHJGYFIUCCHZDS-UHFFFAOYSA-N 220.232 1.394 0 50 BDAA Nc1ncnc(Cl)c1Br 38534270 DQSBRYJETNYGCI-UHFFFAOYSA-N 208.446 1.475 0 50 BDAA in-vitro C[C@H]1CCCCN1CCN(C)Cc1cncnc1 1506427815 SWCNFSSDFNVDIJ-ZDUSSCGKSA-N 248.374 1.783 0 50 BDAA CCCC[C@H]1C=CCN1C(=O)CCNC(C)=O 1506425966 ICUSPHISYHRFPO-LBPRGKRZSA-N 238.331 1.470 0 50 BDAA Cc1nccc(NC[C@H](O)c2cccc(O)c2)n1 1529126372 HIKXQQVUEUSRMS-LBPRGKRZSA-N 245.282 1.636 0 50 BDAA O=C(O)C1CCN(c2ccc(F)cn2)CC1 113583238 GLELATRUKOBAOL-UHFFFAOYSA-N 224.235 1.522 0 50 BDAA CC(C)(C)C(=O)N1CCC(C(=O)O)CC1 3491488 CVIINYKWACEMEQ-UHFFFAOYSA-N 213.277 1.356 0 50 BDAA in-vitro C[C@@H](C(=O)NC[C@]1(C)CCC(=O)N1)C1CCC1 331618652 QSJGCFDTPLYGPG-RNCFNFMXSA-N 238.331 1.208 0 50 BDAA CC[C@]12C[C@H]1CN(C(=O)CCCc1cn[nH]c1)C2 1772816075 GUGGGTHCCQSTKF-GXTWGEPZSA-N 247.342 1.991 0 50 BDAA CN(CC(F)(F)F)C(=O)N1CCCC1 123854845 QJOHCLRWCPGFIK-UHFFFAOYSA-N 210.199 1.696 0 50 BDAA C[Si](C)(C)c1ccc(N2CCNCC2)cc1 169808672 AKRIFFWDLAVYIS-UHFFFAOYSA-N 234.419 1.641 0 50 BDAA Cc1[nH]nc2ncnc(N3CCC(=O)[C@@H](C)C3)c12 1775987063 QDXKCOHTQKUCQS-ZETCQYMHSA-N 245.286 1.077 0 50 BDAA CC[C@@H](c1ccncc1)N(C)C[C@H]1CNC(=O)O1 252522910 BJQFSVUXIWCEEF-NEPJUHHUSA-N 249.314 1.573 0 50 BDAA COC(C)(C)C(=O)N1CC[C@@H](O)CC(C)(C)C1 335470245 IVXXTMQXKWLMLW-SNVBAGLBSA-N 243.347 1.421 0 50 BDAA COc1ncccc1-c1nc(C2CC2)n(C)n1 2100537785 VPEPVOUYQTVBKU-UHFFFAOYSA-N 230.271 1.763 0 50 BDAA COc1cc(=O)[nH]nc1-c1ccccc1 332095 LRUNKQOLDGDALZ-UHFFFAOYSA-N 202.213 1.446 0 50 BDAA CCn1cc(C(=O)O)c(=O)c2cc(OC)ccc21 242386 YTWMJESCVWECIP-UHFFFAOYSA-N 247.250 1.728 0 50 BDAA O=C(O)CCC(=O)NCCc1ccccc1 2172603 ZMYKITJYWFYRFJ-UHFFFAOYSA-N 221.256 1.210 0 50 BDAA biogenic,in-vitro CCNC(=O)C(=O)NCc1ccccc1Cl 2993743 LQUSWLFCYJRNKR-UHFFFAOYSA-N 240.690 1.092 0 50 BDAA O=C(O)CNC(=O)c1ccc(C(F)(F)F)cc1 3119561 BSDJCHNAUGZKFS-UHFFFAOYSA-N 247.172 1.520 0 50 BDAA in-vitro CNC(=O)N[C@H]1CCCc2ccccc21 4005858 BJFLSRMQMPBMDG-NSHDSACASA-N 204.273 1.993 0 50 BDAA c1ccc(CCNCCc2ccccn2)nc1 4623973 YPBFSKLYDPJFJG-UHFFFAOYSA-N 227.311 1.851 0 50 BDAA COC(=O)/C=C(\C)NC(=O)c1cccs1 4951682 IVMLVLUOMXXESC-VOTSOKGWSA-N 225.269 1.555 0 50 BDAA CN(Cc1cnn(C)c1)C(=O)c1ccncc1F 226223617 TYUCSWSCRRVQLY-UHFFFAOYSA-N 248.261 1.226 0 50 BDAA CCOC(=O)[C@@H](N)Cc1ccc(Cl)cc1 53993659 ASDQNFHVGOPSDD-JTQLQIEISA-N 227.691 1.773 0 50 BDAA COc1cc2ncnc(Cl)c2cc1O 59686453 ZBOFUZBKDHGCAF-UHFFFAOYSA-N 210.620 1.997 0 50 BDAA in-vitro COc1c(N)cc(C(=O)O)cc1Cl 20227884 QFCIBKZDFATIIR-UHFFFAOYSA-N 201.609 1.629 0 50 BDAA O=C(O)c1c[nH]cc(-c2ccc(F)cc2)c1=O 113661052 IZTVDTIADHKZNM-UHFFFAOYSA-N 233.198 1.879 0 50 BDAA CCn1ncc(C(=O)Nc2ccncc2)c1C 6247291 CFTYSFDXLKUXHR-UHFFFAOYSA-N 230.271 1.859 0 50 BDAA CN(CC(F)F)C(=O)c1c(O)cccc1F 123226321 DTUMQNBVAOMVLC-UHFFFAOYSA-N 233.189 1.868 0 50 BDAA C[C@@H]1CC[C@H](C(=O)N2CCC=C(F)C2)O1 335372946 DDHXTNJYXZGSSF-PSASIEDQSA-N 213.252 1.640 0 50 BDAA CS[C@H](C)Cc1nc([C@@H]2CCOC2)no1 156218979 ROJWBCQGXLQFEE-HTQZYQBOSA-N 228.317 1.868 0 50 BDAA CNC(=O)NC1CC(C)(C)NC(C)(C)C1 9875514 JSSDVFLUNYTZIP-UHFFFAOYSA-N 213.325 1.225 0 50 BDAA COc1ccc2nc(C(=O)O)cc(OC)c2c1 71775330 LAUODWAMPIXMAA-UHFFFAOYSA-N 233.223 1.950 0 50 BDAA CNC(=O)N1CCC[C@H](C(F)(F)F)[C@H]1C 334539569 DAUKZJMEEGKJIK-RQJHMYQMSA-N 224.226 1.989 0 50 BDAA CCC(=O)[C@@H]1C(=O)OC[C@H]1Cc1ccccc1 43763403 ZAGWKMJBSYQQDP-DGCLKSJQSA-N 232.279 1.997 0 50 BDAA CCn1nccc1-c1ccc(-n2ccnc2)nn1 426412323 CHOUEZSHLVZZLO-UHFFFAOYSA-N 240.270 1.546 0 50 BDAA CCCNC[C@@H]1COc2ccccc2C1=O 96026752 UDTHCYGPHIDEAX-SNVBAGLBSA-N 219.284 1.878 0 50 BDAA COc1nc(-c2ccc(C(=O)O)s2)nn1C 534642930 FBQZKUORDKIJDP-UHFFFAOYSA-N 239.256 1.250 0 50 BDAA COC(=O)[C@@H]1CC[C@@H]1NC(=O)OC(C)(C)C 206827848 PJCOLFTZORXKKQ-SFYZADRCSA-N 229.276 1.463 0 50 BDAA NC(=O)Cn1ccnc1[C@@H]1CC=CCC1 1940195417 BHJFRBBMYGFCOF-SECBINFHSA-N 205.261 1.192 0 50 BDAA CN(C)CC(=N)NOCCC(C)(C)C 585136379 CXDROBMAFBJHAB-UHFFFAOYSA-N 201.314 1.483 0 50 BDAA COC(=O)c1ccc2c(c1)C[C@H](C(C)=O)CO2 675063927 UHCNCCLBKZEGEE-NSHDSACASA-N 234.251 1.613 0 50 BDAA COC(=O)c1ncn2c1N[C@@H](C(F)(F)F)CC2 685944058 ZDORQPXJTCVTAP-RXMQYKEDSA-N 249.192 1.416 0 50 BDAA Cc1cc(F)ccc1-c1cc(CN)[nH]n1 685948852 DQKCYDQLPNNGTM-UHFFFAOYSA-N 205.236 1.983 0 50 BDAA COC(=O)[C@H]1CNC[C@@H](c2ccccc2)C1 44135798 ZRRCBQONYBQKFI-NWDGAFQWSA-N 219.284 1.553 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1C[C@H]2C[C@@H](O)[C@H]1C2 100010978 PABFVGKPNHVSCG-IWSPIJDZSA-N 213.277 1.377 0 50 BDAA in-vitro COC(=O)[C@]1(N)CC[C@@H](C)c2ccccc21 167452225 VWKSSWWGPAQPQB-RNCFNFMXSA-N 219.284 1.911 0 50 BDAA CC[C@H]1CC[C@H](C(=O)Nc2cnns2)O1 276453858 CAHYJFGEBXSGKB-NKWVEPMBSA-N 227.289 1.434 0 50 BDAA O[C@H](Cn1cc(C2CC2)nn1)c1ccccc1 585091505 MBUMIGILNLDTBD-CYBMUJFWSA-N 229.283 1.889 0 50 BDAA O=C(c1ccnc(Cl)c1)N1CC[C@H](F)C1 689863714 YQAHVVDEJRWMKD-QMMMGPOBSA-N 228.654 1.919 0 50 BDAA O=C1C[C@H]2NCC[C@H]2N1CCc1ccccc1 1857690327 GYYOMOSTRDOTHA-CHWSQXEVSA-N 230.311 1.192 0 50 BDAA Cc1[nH]c2ccccc2c1C(=O)C(=O)N(C)C 1696473 CBMCIRIKRUXCDP-UHFFFAOYSA-N 230.267 1.747 0 50 BDAA CSCC[C@@H](N)c1nnc2ccccn12 4218866 UWRILAHKMPTJPB-MRVPVSSYSA-N 222.317 1.482 0 50 BDAA in-vitro NCc1ccc(C(=O)N2CCCCC2)cc1 4218673 PTAQOEKCDLOHFQ-UHFFFAOYSA-N 218.300 1.771 0 50 BDAA in-vitro Clc1ncnc2[nH]nc(Br)c12 17141941 MDFHFCAMBZNSLV-UHFFFAOYSA-N 233.456 1.769 0 50 BDAA in-vitro CON(C)C(=O)c1ccc2c(c1)OCO2 34563235 ISWNUAFRSGDCAH-UHFFFAOYSA-N 209.201 1.049 0 50 BDAA in-vitro COC(=O)[C@H]1CCc2cc(OC)ccc2N1 12650207 DSKYJEWLFNHBSW-LLVKDONJSA-N 221.256 1.595 0 50 BDAA O=C(Cc1ccccc1F)Nc1ccon1 13746936 UHHBJDAXCNENBA-UHFFFAOYSA-N 220.203 1.995 0 50 BDAA Cc1nc2c(=O)[nH]c3ccccc3c2o1 13555005 PVKDPHIJTKZPKN-UHFFFAOYSA-N 200.197 1.978 0 50 BDAA O=C(O)c1c(F)ccc([S@](=O)O)c1F 166478951 OKTFFTWSOGVGSP-UHFFFAOYSA-N 222.168 1.244 0 50 BDAA Nc1cc(-c2cccs2)nn1CCO 20285403 OCWMLINANTXCLK-UHFFFAOYSA-N 209.274 1.186 0 50 BDAA in-vitro Nc1ncnn2c(Br)ccc12 11919362 YGCJBESZJIGDMP-UHFFFAOYSA-N 213.038 1.074 0 50 BDAA in-vitro CCOC(=O)CCN[C@@]1(C)CCO[C@@H]1C 233647291 RJELEWQGYOGXFH-KOLCDFICSA-N 215.293 1.097 0 50 BDAA C=CC(=O)NCc1cc2n(n1)CCCC2 952884734 LSVSEMSELKRAKE-UHFFFAOYSA-N 205.261 1.022 0 50 BDAA CCC(CC)NC(=O)c1nnc2n1CCCC2 887283234 YHKKUHDPJBVZTL-UHFFFAOYSA-N 236.319 1.533 0 50 BDAA Cc1cc(CN[C@H]2COc3ccccc3C2)[nH]n1 20203242 YCIWITWBSUHYOF-CYBMUJFWSA-N 243.310 1.811 0 50 BDAA C[C@H](CO)NCCN1CCc2ccccc21 65397425 ZKCSWUCSLTZIPF-LLVKDONJSA-N 220.316 1.020 0 50 BDAA CC[C@]1(O)CCN(C(=O)CC(C)(F)F)C1 334915524 QPAXGXSLSHSROE-JTQLQIEISA-N 221.247 1.405 0 50 BDAA CC(C)(C)C[C@@H](NC(=O)c1ncc[nH]1)C(=O)O 909873061 FJFLNJPTDJXONJ-SSDOTTSWSA-N 239.275 1.029 0 50 BDAA COCc1nc(-c2ccc(OC)cc2)nn1C 2100555025 KGSDYIDQTBFOQR-UHFFFAOYSA-N 233.271 1.637 0 50 BDAA CC[C@H](C)C(=O)Nc1ccccc1C(N)=O 30876 IMBUPDZXAGZXEG-QMMMGPOBSA-N 220.272 1.770 0 50 BDAA COc1cc(CCC(=O)O)cc(OC)c1OC 73032 ZCYXGVJUZBKJAI-UHFFFAOYSA-N 240.255 1.730 0 50 BDAA endogenous,in-man O=C1c2ccccc2C(=O)N1Cc1ccccn1 621582 VLXJCTIPUCCTKN-UHFFFAOYSA-N 238.246 1.878 0 50 BDAA Cc1ccc2[nH]c(C(=O)O)c(CCN)c2c1 754398 NTLCAYJXMCPSMD-UHFFFAOYSA-N 218.256 1.676 0 50 BDAA OC[C@@H]1O[C@H](Nc2ccc(Cl)cc2)C[C@H]1O 4587525 NOWPQOSODBBZNW-VWYCJHECSA-N 243.690 1.220 0 50 BDAA COc1ccccc1CNC(=O)c1coc(C)n1 22538372 AMTPVVYUWRQZRU-UHFFFAOYSA-N 246.266 1.922 0 50 BDAA CNC(=O)Cc1ccc(-n2ccnc2)cc1 65435318 ZFRIFDYMULSXOU-UHFFFAOYSA-N 215.256 1.161 0 50 BDAA C[C@@H]1CCN(CC(F)(F)F)[C@@H](C(N)=O)C1 249595098 WOIRSIKZTBOWGJ-RNFRBKRXSA-N 224.226 1.135 0 50 BDAA COc1ccnc(C(=O)Nc2cnn(C)c2C)c1 177231822 OPCZMTBKZYSBJN-UHFFFAOYSA-N 246.270 1.384 0 50 BDAA CCOC(=O)c1cccc2c1OCCO2 36330654 BAWCYPPHRYLPKS-UHFFFAOYSA-N 208.213 1.635 0 50 BDAA O=c1cc(CO)occ1OCc1ccccc1 480890 ZGEXYNBHYVEWKT-UHFFFAOYSA-N 232.235 1.711 0 50 BDAA biogenic C=CC(=O)Nc1ccccc1NC(=O)C=C 34617983 GJTDQSDSKVMKCB-UHFFFAOYSA-N 216.240 1.936 0 50 BDAA CN1c2cc(F)ccc2C(=O)NC12CCNCC2 70451497 DTALSOKTJLAGPA-UHFFFAOYSA-N 249.289 1.085 0 50 BDAA COC[C@@H](C)NCCc1nncn1C(C)C 129657721 CCKWGHLNNWSKJY-SNVBAGLBSA-N 226.324 1.026 0 50 BDAA COC(=O)CC1(C)Oc2ccccc2O1 45930424 MYUGBKWOADLPHY-UHFFFAOYSA-N 208.213 1.737 0 50 BDAA COc1ccc(Cl)c(-n2ncc(C#N)c2N)c1 149777150 HJIUTHMXULIROE-UHFFFAOYSA-N 248.673 1.988 0 50 BDAA Cc1cccc(OC[C@H](O)CC(=N)N)c1 96027747 FAJPAQASPWDIFL-SECBINFHSA-N 208.261 1.061 0 50 BDAA Nc1nc2cc(C(=O)O)c(Cl)cc2o1 97757416 ADVIVDKAGSKIER-UHFFFAOYSA-N 212.592 1.762 0 50 BDAA O=c1[nH]ccn1Cc1ccc(Cl)nc1 238505841 VGSAOKKSQMGWDD-UHFFFAOYSA-N 209.636 1.273 0 50 BDAA CC1(C)C[C@@H](NC(=O)c2ccnnc2)C(C)(C)O1 183092072 VTEMALMUHNYJNH-SNVBAGLBSA-N 249.314 1.553 0 50 BDAA CCOc1ccc(N)c(Br)n1 331022 PBFNLRGOPHKPHZ-UHFFFAOYSA-N 217.066 1.825 0 50 BDAA in-vitro Nc1nc2c(OCC(F)(F)F)cccn2n1 261508731 WHYHTLNCDLTIPE-UHFFFAOYSA-N 232.165 1.253 0 50 BDAA CC[C@@H](C(=O)O)C1CCN(C2CC2)CC1 685951542 QJQLGVWBVZRQDO-LLVKDONJSA-N 211.305 1.972 0 50 BDAA C[C@@H]1CC[C@@H](C)N1C(=O)CC1CCNCC1 237430342 GWACRASLCJGGBZ-GHMZBOCLSA-N 224.348 1.776 0 50 BDAA O=C(O)CCC(=O)NCc1ccc2nc[nH]c2c1 82611651 HTBXKVAQMGLQNU-UHFFFAOYSA-N 247.254 1.044 0 50 BDAA COC(=O)[C@H]1Cc2ccc(OC)cc2C1 85221094 CJKBZZXRBXKIOK-JTQLQIEISA-N 206.241 1.583 0 50 BDAA in-vitro CC1(C)CN(Cc2ccccc2)C[C@@H](CO)O1 91692674 RKNCXMQRTZZKDM-ZDUSSCGKSA-N 235.327 1.658 0 50 BDAA in-vitro CC(C)(C)OC(=O)NC[C@@]1(F)CCNC1 95707780 GPEHPMQIVVIUQX-SNVBAGLBSA-N 218.272 1.213 0 50 BDAA in-vitro C[C@@H](NC[C@]1(C)CCCS1)c1ncn(C)n1 391950533 SSLYSUPZPNCOQT-KOLCDFICSA-N 240.376 1.751 0 50 BDAA Cc1noc(C)c1C[C@@H](C)NC(=O)OCCF 583650858 AQUKASUIEXXSNR-SSDOTTSWSA-N 244.266 1.918 0 50 BDAA C[C@@H](NC1(C)CCC1)C1CCS(=O)(=O)CC1 187526119 UWLIXLQPOCUYKX-SNVBAGLBSA-N 245.388 1.732 0 50 BDAA CCOC1CC(CCNC(=O)c2cnccn2)C1 190053052 AACMTTOTWPFPLC-UHFFFAOYSA-N 249.314 1.412 0 50 BDAA C=CC(=O)N1CCS[C@H](C(F)(F)F)C1 721426775 KQVWCORDSXBJAR-LURJTMIESA-N 225.235 1.679 0 50 BDAA CC[C@H](N)C(=O)N(CC)Cc1ccoc1 195554199 HYSGEWJVZJKXGY-JTQLQIEISA-N 210.277 1.365 0 50 BDAA Cn1ccc(NC(=S)NC2CCCC2)n1 611394 SLXYCZVQHLJDCQ-UHFFFAOYSA-N 224.333 1.649 0 50 BDAA Cc1ccc(/C=c2/sc3ncnn3c2=O)cc1 390129 MTEFNPNSGOOALH-UXBLZVDNSA-N 243.291 1.007 0 50 BDAA Cc1cccc([C@@H](CN)N2CCOCC2)c1 19796002 VTZFEALSICCHLT-CYBMUJFWSA-N 220.316 1.327 0 50 BDAA in-vitro Cc1nnc(S)n1-c1ccc(C(=O)O)cc1 5571466 BIFVGGXTURULTA-UHFFFAOYSA-N 235.268 1.563 0 50 BDAA C[C@H]1Nc2c(cccc2C(=O)O)NC1=O 164067370 GRLBGBWIVIUUOM-RXMQYKEDSA-N 206.201 1.137 0 50 BDAA in-vitro CC(C)(C(=O)O)N1C(=O)c2ccccc2C1=O 4671825 FPOSIYHINNEBSP-UHFFFAOYSA-N 233.223 1.146 0 50 BDAA in-vitro CN(C)C(=O)C[C@@H]1CC(=O)Nc2ccccc21 929811528 DLRAWCFZFDIYIJ-VIFPVBQESA-N 232.283 1.591 0 50 BDAA COc1ccc(C(=N)N)c(C(F)(F)F)c1 36889162 BHOFCFDIQKDOMJ-UHFFFAOYSA-N 218.178 1.998 0 50 BDAA in-vitro O=C(N[C@H]1C[C@@H](C(=O)O)C1)[C@@H]1C[C@H]2C=C[C@H]1C2 262829176 BLLKKHWOJAEYDL-LADJIXMOSA-N 235.283 1.178 0 50 BDAA Cc1ccc(NC(=O)[C@H]2C[C@H](F)CN2)cn1 335060274 DMURCFUUFMQFOT-WCBMZHEXSA-N 223.251 1.029 0 50 BDAA NC1(C(=O)Nc2cnc3ccc(F)cc3c2)CC1 2325815772 GUMWFUIVESBLEN-UHFFFAOYSA-N 245.257 1.804 0 50 BDAA CC(C)[C@H](CO)NC(=O)Oc1ccccc1 212989 CZHJJNISERSIIQ-NSHDSACASA-N 223.272 1.792 0 50 BDAA CC(=O)c1ccc(NC(=O)Cn2ccnc2)cc1 188535 BQZXSZTVXTUHBW-UHFFFAOYSA-N 243.266 1.724 0 50 BDAA COC(=O)c1ccc(CN2CCCC2)o1 315188 HDGDSGGAXRHUMI-UHFFFAOYSA-N 209.245 1.662 0 50 BDAA COc1ccc(CNc2ncnc(N)n2)cc1 332554 MUYBVGXUPMNFIT-UHFFFAOYSA-N 231.259 1.075 0 50 BDAA CCNc1nc(N[C@H](C)CC)nc(OC)n1 2012987 ZJMZZNVGNSWOOM-SSDOTTSWSA-N 225.296 1.522 0 50 BDAA biogenic,in-vitro Cn1c(C(=O)O)cnc1-c1ccc(CCN)cc1 2356134924 IXOMNMWDCWVNPU-UHFFFAOYSA-N 245.282 1.287 0 50 BDAA COCCCNC(=O)Cc1ccc(C)cc1 2828484 URIQMSSOXUKDGP-UHFFFAOYSA-N 221.300 1.690 0 50 BDAA CCCNC(=O)c1ccc(NC(C)=O)cc1 3310003 HUHIIBPKBXASGB-UHFFFAOYSA-N 220.272 1.785 0 50 BDAA Cc1c(C)c2ccc(OCC(=O)O)cc2oc1=O 4151922 JMGNOTZDXBJUJC-UHFFFAOYSA-N 248.234 1.873 0 50 BDAA CC(C)(C)C(=O)NC(=S)Nc1ncccn1 4387600 OJVISKXNLDZIAK-UHFFFAOYSA-N 238.316 1.336 0 50 BDAA COc1ccc(-c2[nH]nc(N)c2C)cc1 6677761 JTBSZPCRBPBGBL-UHFFFAOYSA-N 203.245 1.976 0 50 BDAA CC(C)(C)OC(=O)N1CCC[C@H]2NC[C@@H]21 57219121 KQJIICGAXIAFIA-BDAKNGLRSA-N 212.293 1.358 0 50 BDAA C[C@@H](Oc1ccc(C(F)(F)F)cc1)C(N)=O 10451072 HVQZMYUVZYEJOH-ZCFIWIBFSA-N 233.189 1.958 0 50 BDAA O=C1CC[C@@]23C=C[C@@]4(CCC(=O)[C@H]4[C@H]12)O3 100661102 LXEYRUHNCGAFLD-NNYUYHANSA-N 204.225 1.022 0 50 BDAA Cc1cc(C[C@H](C)NC(=O)N[C@@H]2C[C@H]2C)n[nH]1 246924494 NBNYGEUPLJPZFU-VHSKPIJISA-N 236.319 1.357 0 50 BDAA CC[C@H](N[C@@H]1[C@H]2CCO[C@H]2C1(C)C)C(=O)OC 248734844 KMAHXHJGBDQDKV-LMLFDSFASA-N 241.331 1.341 0 50 BDAA N[C@H]1CCc2c(C(=O)O)cc(C(=O)O)cc21 309515791 XYMUMBRTRRWZHE-VIFPVBQESA-N 221.212 1.029 0 50 BDAA NC(=O)c1cscc1Br 71773534 BMZBDWPOBVGKSU-UHFFFAOYSA-N 206.064 1.610 0 50 BDAA CCCCOc1ccc(S(N)(=O)=O)cc1C 36948622 XZWVAHZDHMDSDV-UHFFFAOYSA-N 243.328 1.821 0 50 BDAA COCCN1CCC[C@@H]1c1cnn(C)c1C 367320224 SASKIKDEIBYUSZ-GFCCVEGCSA-N 223.320 1.512 0 50 BDAA O=C(O)[C@@H]1CCC(=O)[C@H]1c1ccccc1 71773806 XMXFTFOHICRWNP-KOLCDFICSA-N 204.225 1.834 0 50 BDAA CC[C@@H]1C[C@H]1NC(=O)NCc1ccoc1 281341300 DEHXFEUONUKFAK-NXEZZACHSA-N 208.261 1.877 0 50 BDAA O=S(=O)(N1CCC1)N1CCC[C@@H]2CCC[C@H]21 334396617 CGGGPEKFWVNIMG-WDEREUQCSA-N 244.360 1.201 0 50 BDAA CO[C@H]1C[C@@H](N(C)C(=O)c2cnc(C)nc2C)C1 285925499 GOASTENFLACTLX-PHIMTYICSA-N 249.314 1.343 0 50 BDAA COC[C@@]1(CN)OCCc2ccccc21 225508106 RBXCTWVBGCETGV-GFCCVEGCSA-N 207.273 1.060 0 50 BDAA Cn1nc(-c2cccnc2)nc1N1CCCCC1 426548752 JPMMITRFQIKMPC-UHFFFAOYSA-N 243.314 1.867 0 50 BDAA Cc1ocnc1C(=O)Nc1nnc(C2CC2)n1C 617289315 KVZBADCQYQMGTN-UHFFFAOYSA-N 247.258 1.241 0 50 BDAA Cc1[nH]nc(C(=O)N2CCC[C@@H]2CF)c1C 294085046 NNTZWTMTINXKOU-SECBINFHSA-N 225.267 1.601 0 50 BDAA NC[C@]1(c2ccccc2)CC[C@H](O)CC1 149146443 MHJFMILGCWFNPG-BETUJISGSA-N 205.301 1.818 0 50 BDAA CNC(=O)CSC[C@H]1CC[C@@H](C)O1 252499335 RYZWTUVMZGAAHV-HTQZYQBOSA-N 203.307 1.033 0 50 BDAA CNC(=O)[C@@H]1CCC[C@H]1N[C@@H]1C=CCCC1 242304958 YTPMHXFZITVUMD-IJLUTSLNSA-N 222.332 1.599 0 50 BDAA CCOC(=O)[C@H]1CC(F)(F)CCC1=O 95627773 IYUYMCKYKODONH-LURJTMIESA-N 206.188 1.554 0 50 BDAA in-vitro CO[C@H]1CN(Cc2cncs2)CC[C@@H]1C 188310623 UXYBJSJEXNRBGO-ONGXEEELSA-N 226.345 2.000 0 50 BDAA COC(=O)c1[nH]c2cc(F)ccc2c1C=O 575602579 NREROKWVGONFEJ-UHFFFAOYSA-N 221.187 1.906 0 50 BDAA CCOC(=O)[C@@H]1CCCc2sc(=O)n(C)c21 585118593 VIOHIVKUEUFMJR-SSDOTTSWSA-N 241.312 1.430 0 50 BDAA CSc1ccc(CN2CC[C@@H](C(N)=O)C2)o1 585117670 QQZHPZOMEIUDPD-MRVPVSSYSA-N 240.328 1.309 0 50 BDAA C=CC(=O)N[C@@H]1CCO[C@H]1c1ccnn1C(C)C 1615588448 PZENXLQRUGFVJW-ZWNOBZJWSA-N 249.314 1.596 0 50 BDAA Cc1ccc2c(c1)[C@H](CC(=O)O)C(=O)N2 100142252 UUCMKMSXYMSZJV-QMMMGPOBSA-N 205.213 1.505 0 50 BDAA in-vitro COC(=O)[C@H]1CCn2c(nnc2-c2ccc[nH]2)C1 601045531 WBTDRRQNCPMQTD-QMMMGPOBSA-N 246.270 1.009 0 50 BDAA O=Cc1ccc(N2CCOCC2)c(Cl)c1 4245469 PUYGMNZNDICVPO-UHFFFAOYSA-N 225.675 1.989 0 50 BDAA in-vitro Cc1cnn(CCN[C@@H](C)c2cnn(C)c2)c1 123996461 ZARRNSJIOOSWBP-NSHDSACASA-N 233.319 1.276 0 50 BDAA CCOC(=O)CNC(=O)c1csc(C)c1 4802037 PMDIXZXNNWYFNT-UHFFFAOYSA-N 227.285 1.349 0 50 BDAA in-vitro COC(=O)[C@H]1CC(=O)N(CCc2ccccc2)C1 12404675 PBDFLHDOLZAQHM-LBPRGKRZSA-N 247.294 1.251 0 50 BDAA in-vitro CN1CCN(Cc2ccccc2C(=O)O)CC1 19832894 QFGAZCPGMRUCDN-UHFFFAOYSA-N 234.299 1.132 0 50 BDAA in-vitro C[C@@H]1CC[C@H](CNC(=O)c2cn[nH]c2)C1 230505455 OYYYRMCDZVBESD-BDAKNGLRSA-N 207.277 1.576 0 50 BDAA O=c1c2[nH]ccc2ncn1CCC[C@@H]1CCOC1 1857712448 ZFMMZEHBIDBPQC-SNVBAGLBSA-N 247.298 1.541 0 50 BDAA CCOC(=O)C[C@H](N)c1ccc(C)cc1 43552 JOQNRQTYBXMXQY-NSHDSACASA-N 207.273 1.948 0 50 BDAA in-vitro O=S(=O)(c1cccs1)N1CCCCC1 241704 FUKURDMUOQFWNI-UHFFFAOYSA-N 231.342 1.923 0 50 BDAA O=C1NCCC[C@@H]1c1nc(-c2ccccc2)no1 1248274368 CVQRMVFAQVTFEH-JTQLQIEISA-N 243.266 1.730 0 50 BDAA O=C(NCC1CC1)c1c[nH]nc1[C@H]1CCCO1 864696514 FLAKUTRBWGKCPA-SNVBAGLBSA-N 235.287 1.401 0 50 BDAA O=C(NOCc1ccccc1)[C@@H]1CCO1 1875253969 GKPLVPYUJBQPJI-JTQLQIEISA-N 207.229 1.023 0 50 BDAA Cc1ccc2c(N)c(C(N)=O)sc2n1 241742 PMCZITMCECKPEM-UHFFFAOYSA-N 207.258 1.286 0 50 BDAA CC12[C@@H](C(=O)O)C1(c1ccccc1)[C@@H]2C(=O)O 405025 BXHRTRVZIKDPAV-ACXUVZMJSA-N 232.235 1.360 0 50 BDAA CCC(=O)Nc1nc2ccccc2n1C 499686 CQPZWAJYVAWSQR-UHFFFAOYSA-N 203.245 1.922 0 50 BDAA C[C@H]1CC[C@@H](N2CCC(C(N)=O)CC2)C1 757193 UIRHXVCMGIHNGY-GXSJLCMTSA-N 210.321 1.372 0 50 BDAA CCOC(=O)c1cc[n+](C)c2ccccc12 1723449 NVZUCCRSMBCUOC-UHFFFAOYSA-N 216.260 1.841 0 50 BDAA OCCNCC12CC3CC(CC(C3)C1)C2 2031269 PXQHUVHSOLQIQZ-UHFFFAOYSA-N 209.333 1.785 0 50 BDAA CC(=O)Nc1cc(S(=O)(=O)O)ccc1Cl 2165024 VYNFFFRTAFAMCQ-UHFFFAOYSA-N 249.675 1.545 0 50 BDAA Nc1nnc(SC[C@@H](O)C(F)(F)F)s1 2597320 XAZGPMHRZJWHRX-UWTATZPHSA-N 245.251 1.136 0 50 BDAA COC[C@@H](C)NC(=O)[C@H](C)Oc1ccccc1 2739659 XNCIRGOZKXTFJW-MNOVXSKESA-N 237.299 1.605 0 50 BDAA CNCC(=O)NCC12CC3CC(CC(C3)C1)C2 4718953 SZQXBKIXCYGIER-UHFFFAOYSA-N 236.359 1.538 0 50 BDAA FC(F)(F)c1ccccc1CNc1nn[nH]n1 4943006 PODSOZRFVRUDMM-UHFFFAOYSA-N 243.192 1.831 0 50 BDAA COc1ccc(NC(=S)N(C)C)cc1 6371814 JPDXJCNMWXNPGV-UHFFFAOYSA-N 210.302 1.954 0 50 BDAA CC[C@@H](CO)NCc1ccc(OC)cc1OC 6703558 BSVRULRQUWFQLQ-NSHDSACASA-N 239.315 1.564 0 50 BDAA Oc1nc(C(F)(F)F)nc2nc[nH]c12 8764179 SLPBZJPJRTYAPU-UHFFFAOYSA-N 204.111 1.077 0 50 BDAA NCc1ccc(OCC(F)F)c(F)c1 130413826 DUYYOCDAMPJMLS-UHFFFAOYSA-N 205.179 1.928 0 50 BDAA CC(C)Oc1ccc(-c2cc[nH]n2)nn1 20601246 STBSUKIJMNVXPX-UHFFFAOYSA-N 204.233 1.654 0 50 BDAA CCC(CC)N[C@@H]1C=CS(=O)(=O)C1 65394380 ZWULDANSRDNCFL-SECBINFHSA-N 203.307 1.075 0 50 BDAA COc1ccc(N[C@H](C)[C@H]2CCOC2)cn1 183860266 OEAQWMVLIQTNMT-ZJUUUORDSA-N 222.288 1.927 0 50 BDAA CCOC(=O)c1ccc(C(F)(F)F)nc1O 34213616 MKNWSULTPQRNKN-UHFFFAOYSA-N 235.161 1.983 0 50 BDAA in-vitro O=C1CCC(c2ccc3c(c2)CCC3)=NN1 1395008 JRQQEWWQIYWXNI-UHFFFAOYSA-N 214.268 1.789 0 50 BDAA CC(=O)OC/C=C(\C)CCC1OCCO1 38435510 KXPHCDLWQNLEEU-WEVVVXLNSA-N 214.261 1.649 0 50 BDAA CC(C)=CCCn1cnc2c(N)ncnc21 85999786 KIKYIJPWVFXSJA-UHFFFAOYSA-N 217.276 1.765 0 50 BDAA CNC(=O)COc1ccc(C[C@H]2CCCO2)cc1 82083542 WVNQTOIJYHNGPC-CYBMUJFWSA-N 249.310 1.533 0 50 BDAA COC[C@H]1CCN(Cc2cccc(C(=O)O)c2)C1 81070843 QDVPYLTXGMNDNC-LBPRGKRZSA-N 249.310 1.853 0 50 BDAA O=C(O)Cc1ccc(C(F)(F)F)nc1F 238689743 IXFRPPHVAKSJRS-UHFFFAOYSA-N 223.125 1.867 0 50 BDAA CN(C)[C@H](C(=O)N1CC=CC1)c1ccc(F)cc1 823646274 AUUDKWJCRZOGGJ-ZDUSSCGKSA-N 248.301 1.827 0 50 BDAA O=C(NCCCc1ccccc1F)[C@@H]1C=CCN1 827690945 ZOWSRUNRRYKNJU-ZDUSSCGKSA-N 248.301 1.403 0 50 BDAA CC(C)C[C@H](N)[C@@]1(O)CCS[C@@H]1C 958527489 AJQUIRCOUNLZMJ-KXUCPTDWSA-N 203.351 1.616 0 50 BDAA O[C@@H](CN[C@H]1CCCSC1)c1ccco1 163970316 YLSIFOSJOWRYNU-UWVGGRQHSA-N 227.329 1.798 0 50 BDAA OCCN(Cc1ccc(CO)o1)c1ccccc1 170608774 WUWXEZCBXAQBLI-UHFFFAOYSA-N 247.294 1.771 0 50 BDAA CCn1cc(OCCC2OCCO2)cn1 193550479 KQEBRVAWGYXIFY-UHFFFAOYSA-N 212.249 1.045 0 50 BDAA CS[C@@H](C)CC(=O)N[C@H]1CCNC1(C)C 563206415 FTYYAHGRDPNNAB-IUCAKERBSA-N 230.377 1.385 0 50 BDAA C=Cn1cc(CN[C@H]2CCCC[C@@H]2O)cn1 194352650 JWDGYMLUXOWZDZ-RYUDHWBXSA-N 221.304 1.377 0 50 BDAA C/C(=C\C(=O)N1CC[C@@H](N)C1)c1ccccc1F 585086616 FHMNXXQNHIWCAC-RJCSOLBVSA-N 248.301 1.789 0 50 BDAA CCCN1CCC(NC2CCC(O)CC2)CC1 761389 IOJCZYQFRHHJQA-UHFFFAOYSA-N 240.391 1.754 0 50 BDAA C[C@@H](NC(=O)Nc1ccccc1Cl)C(=O)O 5912653 WQFVYGFYMSRCFT-ZCFIWIBFSA-N 242.662 1.935 0 50 BDAA in-vitro C[C@@H]1CCCC[C@@H]1OCC(=O)N(C)CC(=O)O 237371372 RLAFDPNQCYDNGV-ZJUUUORDSA-N 243.303 1.125 0 50 BDAA C=CC(=O)N(C)Cc1c(C)nn(C)c1C 1616044855 NLUISRNBPGGPFA-UHFFFAOYSA-N 207.277 1.181 0 50 BDAA N[C@H]1CC(=O)N(c2cccc(Cl)c2)C1 15014806 USPVRBVWGQTTLY-QMMMGPOBSA-N 210.664 1.404 0 50 BDAA in-vitro O=C(O)Cn1sc2ccccc2c1=O 31776020 JNNXIBWXEGAIMV-UHFFFAOYSA-N 209.226 1.148 0 50 BDAA in-vitro C[C@H]1SCCn2c(-c3nccn3C)nnc21 1775984273 MHNPIRIJIJODDZ-SSDOTTSWSA-N 235.316 1.486 0 50 BDAA C=CC(=O)NCC1(c2ccccn2)CCC1 863971534 XTHMITWEKLOAJK-UHFFFAOYSA-N 216.284 1.806 0 50 BDAA CCc1c(C(=O)O)nnn1-c1ccccc1 11888146 MLFWCOPIRKORMG-UHFFFAOYSA-N 217.228 1.528 0 50 BDAA Cc1cc(N2C[C@H](C)O[C@H](C)C2)ncn1 18059177 RWTKCJIJNSPGGQ-AOOOYVTPSA-N 207.277 1.399 0 50 BDAA CC(C)(C)SCCNC(=O)[C@@H]1CCNC1 236595103 OXXKMSIXHJCMDG-SECBINFHSA-N 230.377 1.244 0 50 BDAA C=CC(=O)NCc1ccc(-n2ccc(C)n2)nc1 1776003373 LWERVWCSOJALMA-UHFFFAOYSA-N 242.282 1.378 0 50 BDAA CN(CCCn1cccn1)CCc1ccncc1 97294964 AYCFGDBZFZEUEN-UHFFFAOYSA-N 244.342 1.843 0 50 BDAA O=C(c1ccccc1)N1C[C@H]2COC[C@H]2C1 557 ZSYULWHBPBAOKV-TXEJJXNPSA-N 217.268 1.405 0 50 BDAA in-man COC(=O)[C@H]1CC[C@@](C)(C(=O)O)C1(C)C 160436 VFNNTVXOZWMVGX-HQJQHLMTSA-N 214.261 1.687 0 50 BDAA biogenic O=c1oc2ccccc2cc1N1CCOCC1 477674 PNGIGZOIQGRCMD-UHFFFAOYSA-N 231.251 1.630 0 50 BDAA O=C(O)c1cc(-c2ccc3c(c2)OCO3)on1 810966 QJHNOWCMLRIBJY-UHFFFAOYSA-N 233.179 1.769 0 50 BDAA O=Cc1ccnc(-c2cc(C=O)ccn2)c1 2567222 UJCACAOPZBJKIW-UHFFFAOYSA-N 212.208 1.769 0 50 BDAA CC(C)(C)OC(=O)NC1CC(C(=O)O)C1 3880899 KLCYDBAYYYVNFM-UHFFFAOYSA-N 215.249 1.374 0 50 BDAA COc1ccc(OCc2nnc(S)o2)cc1 3331438 RMGYHGUVGLHBIF-UHFFFAOYSA-N 238.268 1.946 0 50 BDAA COC(=O)c1n[nH]nc1-c1ccccc1 4473516 ADNTYWWZEZOGFS-UHFFFAOYSA-N 203.201 1.258 0 50 BDAA CCOC(=O)[C@H]1CCC(c2ccc[nH]2)=N1 4831052 CYVDVCILMQKITK-SNVBAGLBSA-N 206.245 1.529 0 50 BDAA Cc1ccc(NC(=O)CCn2cncn2)cc1 7616331 QMUNFYNJHDEZCQ-UHFFFAOYSA-N 230.271 1.615 0 50 BDAA CC(C)NC(=O)[C@@H](N)Cc1ccccc1 55278683 APBKTHZSPNCTEN-NSHDSACASA-N 206.289 1.081 0 50 BDAA Cn1oc2ccc(Br)cc2c1=O 307669636 NWHZDAGUOMKDQN-UHFFFAOYSA-N 228.045 1.894 0 50 BDAA CCOC(=O)c1nocc1C(=O)c1ccco1 1391563 HIWORDWINGRDIZ-UHFFFAOYSA-N 235.195 1.675 0 50 BDAA CCCOc1ccnc(SCC(=O)OC)n1 2788778 IAHYFEUMRNQFCC-UHFFFAOYSA-N 242.300 1.531 0 50 BDAA O=C(N[C@@H]1COC2(CCCCC2)C1)c1cn[nH]c1 216037674 TZVLUDHSPICKNC-NSHDSACASA-N 249.314 1.631 0 50 BDAA Cc1nc(CN(CC(N)=O)C(C)C)sc1C 173179658 ZDGXCSJUIPEQGN-UHFFFAOYSA-N 241.360 1.456 0 50 BDAA Cc1nc[nH]c1CC(=O)NC1C[C@@H]2C[C@H]2C1 333399501 FLPNPFJRLFDXKL-IUCAKERBSA-N 219.288 1.175 0 50 BDAA CC(C)n1cnnc1[C@@H](C)NC(=O)c1cn[nH]c1 215575979 QTPTXDMRPUYEQW-MRVPVSSYSA-N 248.290 1.073 0 50 BDAA CSCC(=O)N1CCC(F)(F)[C@H](C)C1 336018950 GROFVJKMUQOTLX-SSDOTTSWSA-N 223.288 1.853 0 50 BDAA CN(C)c1cnc(I)cn1 196782982 MTUIMGBRYSESPK-UHFFFAOYSA-N 249.055 1.147 0 50 BDAA COc1ccc(-c2cnc3nncn3c2)cc1F 426494731 ZVUQACOFUNLITE-UHFFFAOYSA-N 244.229 1.939 0 50 BDAA CN(C(=O)CC(F)(F)F)[C@@H]1CCSC1 179338977 CDPLCBCJCKRBBH-ZCFIWIBFSA-N 227.251 1.903 0 50 BDAA O=C(O)c1ccc(F)nc1C(F)(F)F 238668915 BTWCHPAPDZBJOO-UHFFFAOYSA-N 209.098 1.938 0 50 BDAA O=C(O)[C@H]1[C@H]2CC[C@H]1N(Cc1ccccc1)C2 247405396 OIAGHEMWVXRIGQ-XQQFMLRXSA-N 231.295 1.982 0 50 BDAA Cc1[nH]ccc1C(=O)N[C@H](C)Cc1cnn(C)c1 1337255230 XNYGUENYVYREKI-SECBINFHSA-N 246.314 1.418 0 50 BDAA Nc1cn2cc(C(F)(F)F)ccc2n1 77254361 ORRZCFMOOYJHJF-UHFFFAOYSA-N 201.151 1.935 0 50 BDAA in-vitro Cc1ccccc1CN[C@@H]1C(=O)NCC[C@H]1C 193563210 RJOHUIMPKRRQJP-YPMHNXCESA-N 232.327 1.609 0 50 BDAA CO[C@@H]1CN(C(=O)OC(C)(C)C)CCC1=O 40442943 DXHPWDBZWRHQRX-SECBINFHSA-N 229.276 1.211 0 50 BDAA in-vitro c1cc(-c2ccnnc2)cc(-n2cnnc2)c1 1875251012 QIYLDJFCNNHPHQ-UHFFFAOYSA-N 223.239 1.724 0 50 BDAA CCc1ccccc1N1C[C@H](C(=O)O)CC1=O 266683 GFEHBRAXQVGPQH-SNVBAGLBSA-N 233.267 1.687 0 50 BDAA in-vitro CCC[C@H]1CN(c2cnccn2)C[C@@H]1NC(C)=O 222418775 CPQUBDBKSJKRGQ-RYUDHWBXSA-N 248.330 1.218 0 50 BDAA COc1ccc(CC(=O)NC2CC2)cc1OC 442313 VLESQIGWHYXPFZ-UHFFFAOYSA-N 235.283 1.525 0 50 BDAA CCc1ccc(NC(=O)[C@@H]2CCC(=O)N2)cc1 6658226 SYLIDAQMBZPMOK-NSHDSACASA-N 232.283 1.466 0 50 BDAA in-vitro O=C(O)c1ccc(F)nc1Br 238668876 FPYGNMXTCWUQCH-UHFFFAOYSA-N 219.997 1.681 0 50 BDAA in-vitro N[C@H]1C(=O)Nc2ccc(Br)cc21 19092862 ZPTWXWQOQKYHCZ-SSDOTTSWSA-N 227.061 1.401 0 50 BDAA in-vitro CC[C@@]12C[C@H]1CN(C(=O)Cc1cc(C)no1)C2 1800412169 VXUBNSAILYLNOC-GWCFXTLKSA-N 234.299 1.784 0 50 BDAA CCOC[C@@H](O)C[S@](=O)Cc1ccccc1 5334391 VKWOYBDESMFJBO-WBMJQRKESA-N 242.340 1.333 0 50 BDAA N[C@H]1CC(=O)N(Cc2cccc3ccccc23)C1 15015147 AHZSYFBVHQBLNO-ZDUSSCGKSA-N 240.306 1.899 0 50 BDAA O=C1C=C2CCCC[C@]2(N2CCOCC2)O1 19877673 CCYWSTNXMRDASD-LBPRGKRZSA-N 223.272 1.072 0 50 BDAA Cc1cc(C)n(CCN(C)c2cncc(N)n2)n1 1857678524 ZRLBQPDUWUDRNL-UHFFFAOYSA-N 246.318 1.009 0 50 BDAA Cc1cnc(-c2noc([C@H]3C[C@H]3C)n2)nc1 225597717 FEBRUMXFZUFUGJ-SFYZADRCSA-N 216.244 1.958 0 50 BDAA COC(=O)c1cc2c(OC)cccc2n1C 8417233 JUWHKCSKYDXOCV-UHFFFAOYSA-N 219.240 1.974 0 50 BDAA in-vitro C[C@@H]1CN(CC(=O)O)[C@@H](c2ccccc2)CO1 237500310 WQJNHAJSBOGWED-ZYHUDNBSSA-N 235.283 1.533 0 50 BDAA O=C(O)c1ccc(Br)c(O)c1 12471554 PAJSESFUWIYFNF-UHFFFAOYSA-N 217.018 1.853 0 50 BDAA in-vitro CCO[C@H](C)C(=O)N[C@H]1c2ccccc2C[C@H]1O 267070612 HFOIJUDPWCNMHC-WQAKAFBOSA-N 249.310 1.186 0 50 BDAA COC(=O)[C@H]1[C@@H](c2ccccc2)CCN1C 396459895 SFDDNWOKNXAAAC-VXGBXAGGSA-N 219.284 1.647 0 50 BDAA CC(C)c1oncc1NC(=O)[C@@H](C)n1cncn1 1262639308 ZCIXYRABYAOPMM-MRVPVSSYSA-N 249.274 1.589 0 50 BDAA CN(C)C[C@@](C)(CC(=O)O)C(F)(F)F 1857783358 GSDBEPZZOBMOIE-SSDOTTSWSA-N 213.199 1.591 0 50 BDAA C=CC(=O)NCc1nn(-c2ccccc2)nc1C 1775996966 OLVWKESAYNUZMN-UHFFFAOYSA-N 242.282 1.378 0 50 BDAA C=CC(=O)N[C@@H]1CCC(F)(F)C[C@@H]1F 1775997656 OGMKXJDGNPONSG-NKWVEPMBSA-N 207.195 1.815 0 50 BDAA CC[C@@H](CCN)NC(=O)OC(C)(C)C 39952157 OSIXHRIEVUPMDB-QMMMGPOBSA-N 202.298 1.639 0 50 BDAA in-vitro COc1ccc(-c2ncnc(N)c2C)c(OC)n1 426739051 MVCABJREBBMSNF-UHFFFAOYSA-N 246.270 1.446 0 50 BDAA NCc1nn(C2CC2)cc1Br 1848350297 ZBRHJROUBJJIMF-UHFFFAOYSA-N 216.082 1.439 0 50 BDAA Cc1cnnc(-c2ccc(C(N)=O)cc2)c1C 2100534429 HXUGWNFKPBDUPY-UHFFFAOYSA-N 227.267 1.859 0 50 BDAA Cc1ccc(NC(=O)CCC(=O)O)cc1 38387 OHHAQFFMXQEGMP-UHFFFAOYSA-N 207.229 1.798 0 50 BDAA biogenic,in-vitro CSc1nc2ccccc2n1CCO 122677 PLWXCEVAMRVDIS-UHFFFAOYSA-N 208.286 1.751 0 50 BDAA Nc1ccc(Br)cc1C(=O)O 152502 CUKXRHLWPSBCTI-UHFFFAOYSA-N 216.034 1.730 0 50 BDAA in-vitro COC(=O)CCn1ncc(Cl)c1C 2537649 CABGXDNDUUVBBW-UHFFFAOYSA-N 202.641 1.408 0 50 BDAA COc1ccc(CSC[C@H](N)C(=O)O)cc1 2384785 PQPZSPJVMUCVAQ-JTQLQIEISA-N 241.312 1.340 0 50 BDAA CCCn1cc(Br)c(C(=O)O)n1 2537965 RFMCJKRXTIQOKS-UHFFFAOYSA-N 233.065 1.754 0 50 BDAA Nc1ccc(-c2cnc3cnccn23)cc1 2356165619 LKJCKDNCPBAHQN-UHFFFAOYSA-N 210.240 1.979 0 50 BDAA Cn1nccc1C(=O)NCc1ccc(F)cc1 6698772 WNUKVUJEBHVGPQ-UHFFFAOYSA-N 233.246 1.489 0 50 BDAA CO[C@@H]1[C@H]2CC[C@@H]1CN(Cc1cnc(C)n1C)C2 101990120 YSZILKJILNZVLK-IMRBUKKESA-N 249.358 1.585 0 50 BDAA CN[C@@H]1CCN(C[C@@](C)(O)c2ccccc2)C1 227670311 VZKHNXIUHACLMP-ZIAGYGMSSA-N 234.343 1.188 0 50 BDAA Cc1ccoc1C(=O)N1[C@H]2CC[C@H]1[C@@H](C(=O)O)C2 227743066 OVBPHXVUCBFWNC-GUBZILKMSA-N 249.266 1.666 0 50 BDAA CCn1c(=O)ccc2c(C)nc(SC)nc21 117468677 UDNXKVJGJYNNDC-UHFFFAOYSA-N 235.312 1.842 0 50 BDAA Cc1cc(C[C@@H](C)NC(=O)NC2CC2)n[nH]1 134420703 WAOUIDLTYMTKBD-SSDOTTSWSA-N 222.292 1.111 0 50 BDAA COc1cc2c(cc1OC)[C@@H](O)C(C)(C)NC2 23550237 OTJZEONTGAKROU-GFCCVEGCSA-N 237.299 1.619 0 50 BDAA CC(C)n1cc(CN2C[C@@H](F)C[C@H]2CO)cn1 344864920 LUDTZRCAMFDDDV-RYUDHWBXSA-N 241.310 1.369 0 50 BDAA CCOC(=O)C12CCCC(C(N)=O)(CC1)CC2 306145517 HKMUODBGCILPPN-UHFFFAOYSA-N 239.315 1.766 0 50 BDAA COc1nccnc1-c1cccc(C(=O)O)c1 67920100 XVKMMHZUHYBIKK-UHFFFAOYSA-N 230.223 1.850 0 50 BDAA C[C@H]1C[C@H](C)CN(C(=O)NCCC(=O)O)C1 20426222 KDMRNWXBDHHHDJ-IUCAKERBSA-N 228.292 1.149 0 50 BDAA COC(=O)/C=C/c1ccc(OC)c(OC)c1 243581 JXRYDOZRPYFBKO-FNORWQNLSA-N 222.240 1.890 0 50 BDAA in-vitro O=C1CCN(C(=O)Nc2ccccc2Cl)N1 1395563 HIAIDYWZASHGFS-UHFFFAOYSA-N 239.662 1.609 0 50 BDAA COC(=O)C(F)(F)Oc1ccc(F)cc1 3117014 IWVCBDBBZZFEEW-UHFFFAOYSA-N 220.146 1.970 0 50 BDAA Cc1cccc(N[C@H]2CCS(=O)(=O)C2)c1 3865851 BKUNRPHSVGRPOU-NSHDSACASA-N 225.313 1.594 0 50 BDAA Nc1cccc(I)c1N 38665630 ZPGYMGXNLJHVHS-UHFFFAOYSA-N 234.040 1.456 0 50 BDAA CC1(C)CN(C(N)=O)C[C@@H](C(F)(F)F)O1 335894708 AJOMRCMYWKIIOJ-YFKPBYRVSA-N 226.198 1.107 0 50 BDAA C[C@H](O)CCn1cnc2ccsc2c1=O 32547802 RVCYKRQIMUVQHA-ZETCQYMHSA-N 224.285 1.229 0 50 BDAA Cc1ccc(CCNC(=O)N2CCCCO2)nc1 333265987 DCMRKKVSVVQQAE-UHFFFAOYSA-N 249.314 1.670 0 50 BDAA O=C(C[C@@H]1C=CCC1)N1CC[C@](F)(C(=O)O)C1 262693534 APLUAOXUDVKNNG-BXKDBHETSA-N 241.262 1.368 0 50 BDAA CN[C@H]1CCN(C[C@](C)(O)c2ccccc2)C1 129039986 VZKHNXIUHACLMP-KBPBESRZSA-N 234.343 1.188 0 50 BDAA C[C@H](O)C[C@@H]1Cc2cccc(O)c2C(=O)O1 221085502 KMVYZEIWFKLMPP-IONNQARKSA-N 222.240 1.245 0 50 BDAA O=C(O)c1nc(O)ccc1Br 82046700 QWHCFOZKEOSNCO-UHFFFAOYSA-N 218.006 1.248 0 50 BDAA in-vitro Cc1ncc(C(=O)NCCCN2CCCC2)cn1 97642183 VLCSZAKWCLZCFF-UHFFFAOYSA-N 248.330 1.001 0 50 BDAA O=C(O)c1cc(CO)ccc1Br 141486694 AWJRTSLWIVNCNW-UHFFFAOYSA-N 231.045 1.640 0 50 BDAA COC(=O)CN1CC[C@H]2CCCC[C@H]2C1 247857461 UWQDGTPKIBAHGW-MNOVXSKESA-N 211.305 1.672 0 50 BDAA CCN(CC)CC1(NC(=O)c2cncnc2)CC1 534588265 KSMXOUITDHOTQR-UHFFFAOYSA-N 248.330 1.081 0 50 BDAA CCOC(C)(C)C(=O)NCC[C@H]1CCCOC1 633668567 DNCVUDLVUJKBQC-LLVKDONJSA-N 243.347 1.734 0 50 BDAA CC[C@@H](NCc1c(F)cncc1F)C(=O)OC 725262782 OKHNOUHGXHGVQO-SNVBAGLBSA-N 244.241 1.401 0 50 BDAA FC(F)(F)Cn1ncnc1C[C@H]1CCCOC1 825691964 YODSIHMZKDQVAR-MRVPVSSYSA-N 249.236 1.810 0 50 BDAA CCc1cnc(C)nc1N(C)C[C@H]1CCCO1 670468924 IFLZZFWFWMNDKT-GFCCVEGCSA-N 235.331 1.963 0 50 BDAA O=C(N[C@@H]1CN2CCC1CC2)[C@@H]1CCCS1 685943710 MOKGOYMIFPQKPC-MNOVXSKESA-N 240.372 1.092 0 50 BDAA O=C(O)c1cccc(Nc2cccnc2)n1 51041829 WIWXXIFSMOLXPI-UHFFFAOYSA-N 215.212 1.918 0 50 BDAA in-vitro CC[C@@H](C(=O)N(C)C1(COC)CC1)N(C)CC 952870075 RKZUYOVVTLYDGF-NSHDSACASA-N 242.363 1.354 0 50 BDAA C[C@H]1CN(c2ccncc2F)C[C@]1(O)C1CC1 1565529080 HARBJFMQPNIWHE-TVQRCGJNSA-N 236.290 1.818 0 50 BDAA CO[C@@](C)(C1CC1)[C@H](C)Nc1ccnc(C)n1 408521383 RIOKADGFEVVCBC-TVQRCGJNSA-N 235.331 2.401 0 50 BDAA O=c1[nH]c(N2CCSCC2)nc2ccccc12 170610052 FMNCNNJVDMOJNA-UHFFFAOYSA-N 247.323 1.476 0 50 BDAA O=C(NCCc1ccccc1O)[C@@H]1CCOC1 194641850 ADKHXAVTFAXFKL-LLVKDONJSA-N 235.283 1.087 0 50 BDAA C[C@H](CO)CS[C@@H]1C[C@@H](C)OC1=O 195532552 DQIWBTCXKTXIFD-BWZBUEFSSA-N 204.291 1.052 0 50 BDAA CCCNC(=O)Nc1ccc2c(c1)OCCO2 6726361 LRWZALONESYGIU-UHFFFAOYSA-N 236.271 1.989 0 50 BDAA Cc1ncc(C)c(N(C)Cc2c[nH]nc2C)n1 1261851414 SPBAVGQQQNOHKP-UHFFFAOYSA-N 231.303 1.761 0 50 BDAA Cc1nnc2c(Cl)nc(Br)cn12 217654185 NEAFXDZUEAMBOI-UHFFFAOYSA-N 247.483 1.849 0 50 BDAA CCOC(=O)c1ccc2c(c1)NC(=O)CS2 259269 ANIBMWZLVBRBFZ-UHFFFAOYSA-N 237.280 1.908 0 50 BDAA in-vitro CCOc1ccc([C@H]2CCC(=O)NC2=O)cc1 2469628 MCCJEXLTGJARAU-LLVKDONJSA-N 233.267 1.606 0 50 BDAA c1cnc(N[C@H]2CCN3CCC[C@H]3C2)cn1 228182466 ANAZDIGVXWZBJE-QWRGUYRKSA-N 218.304 1.515 0 50 BDAA COC(=O)[C@@H]1CCN[C@@H](c2ccccc2)C1 8700051 HJYDTRNWYSGYKS-VXGBXAGGSA-N 219.284 1.900 0 50 BDAA in-vitro Cc1nc(C)c(C(=O)N2C[C@H]3C[C@]3(C)C2)o1 1772818134 MZEGPWCHPDTSNX-BXKDBHETSA-N 220.272 1.773 0 50 BDAA O=C(OC[C@H]1CCCO1)c1ccc(O)cc1 12137852 KEGKIHXGXDHBEL-LLVKDONJSA-N 222.240 1.728 0 50 BDAA COc1ccc(N(C)S(C)(=O)=O)cc1 16285895 AHWLWRUEIAMQIV-UHFFFAOYSA-N 215.274 1.091 0 50 BDAA CN(CCc1ccccn1)c1ncccc1CN 19843937 GWELJFVMEFUFBK-UHFFFAOYSA-N 242.326 1.614 0 50 BDAA CCCNC(=O)Cn1cnc2ccccc21 14737602 CKXYURBRHSIRFM-UHFFFAOYSA-N 217.272 1.563 0 50 BDAA O=S(=O)(Cc1ccccc1)NC1CC1 6228613 JSBKYOUDFPFYDR-UHFFFAOYSA-N 211.286 1.268 0 50 BDAA CN(C)c1cccnc1C(=O)N1CC(C2CC2)C1 908318677 MGPRRHIDEDCSST-UHFFFAOYSA-N 245.326 1.630 0 50 BDAA CC(C)[C@@H](CO)CNC(=O)[C@H]1CCO[C@H](C)C1 330675238 JBHXVCQAZLVYDM-GRYCIOLGSA-N 243.347 1.182 0 50 BDAA COC(=O)CCCc1nc(-c2cccnn2)no1 91425530 QWJMYGWUCMDGFV-UHFFFAOYSA-N 248.242 1.022 0 50 BDAA CCOc1ccc(S(=O)(=O)NC2CC2)cc1 382667 HWQBOXRPRYVKTC-UHFFFAOYSA-N 241.312 1.526 0 50 BDAA Cc1cccc(C(=O)NCCN2CCCC2)c1 383081 MKVOKHKZHDTJRB-UHFFFAOYSA-N 232.327 1.821 0 50 BDAA Cc1ccc(N2C(=O)CC(=O)NC2=O)cc1C 2970063 QLOQBGGXORBLIN-UHFFFAOYSA-N 232.239 1.276 0 50 BDAA O=C1C=C[C@@H]([C@@H]2CO[C@H](c3ccccc3)O2)O1 4775929 MLNVRDTUWCSKHP-GVXVVHGQSA-N 232.235 1.582 0 50 BDAA O=C(O)c1cc(-c2ccc3c(c2)OCCO3)on1 6645491 IKVSBAJCNQWULH-UHFFFAOYSA-N 247.206 1.811 0 50 BDAA CC(=O)[C@@H]1[C@H]2CN(C(=O)OC(C)(C)C)C[C@H]21 100059072 ZWCSPNASTQNGJH-MYJAWHEDSA-N 225.288 1.688 0 50 BDAA Nc1cc(C=O)cnc1Br 148197677 AEKFIUNVBMPJDT-UHFFFAOYSA-N 201.023 1.239 0 50 BDAA COC(=O)c1cc(N)c(N)c(Cl)c1 117019570 SSLPIFFJNSMGLT-UHFFFAOYSA-N 200.625 1.291 0 50 BDAA Cc1nc(CN(C)C(=O)[C@H]2CC=CCC2)no1 67819030 BWWMECSKTHEFDQ-JTQLQIEISA-N 235.287 1.693 0 50 BDAA CC[C@H]1COCCN1C(=O)CCc1ccccn1 77342965 SARRNAUZQWWULB-ZDUSSCGKSA-N 248.326 1.652 0 50 BDAA CCOC(=O)CCN1CCC[C@@H]1c1ccn[nH]1 253416890 JQICJKGDSNYZFD-LLVKDONJSA-N 237.303 1.500 0 50 BDAA NC(=O)N1CCO[C@@H](c2ccccc2F)C1 171285715 MDODACDQPAZPQA-SNVBAGLBSA-N 224.235 1.278 0 50 BDAA Brc1cccc([C@H]2CNCCN2)c1 38531555 KOGWBQXWQJLZEN-SNVBAGLBSA-N 241.132 1.683 0 50 BDAA CC[C@]1(C)C[C@@H]1C(=O)N1CC[C@@](F)(C(=O)O)C1 263524787 JFYQWWQUWVINFI-FXAINCCUSA-N 243.278 1.448 0 50 BDAA Cc1n[nH]c(C)c1-c1ccc(OCC(N)=O)cc1 426518425 XIJWKJJIFAEFLF-UHFFFAOYSA-N 245.282 1.558 0 50 BDAA COc1ccc(CO[C@H]2COC(=O)C2)cc1 43763157 JMEJRZPYFQCFLG-LLVKDONJSA-N 222.240 1.527 0 50 BDAA Cc1cc(C2=CCNCC2)cnc1-n1cnnc1 426598918 PLAWICIGUAYWJC-UHFFFAOYSA-N 241.298 1.347 0 50 BDAA CCOC(=O)N1CCC2(CC1)C[C@@H](O)CCO2 96032163 JOKSSXNTQRMOQA-JTQLQIEISA-N 243.303 1.149 0 50 BDAA O=C1CC[C@@H]2CCCC[C@]23c2nc[nH]c2CCN13 96027940 GBLISLUUELRPAG-IINYFYTJSA-N 245.326 1.974 0 50 BDAA O=C(N[C@@H]1CCCSC1)c1cc(F)c[nH]1 293181420 AOZZMRYIBYMVEK-MRVPVSSYSA-N 228.292 1.779 0 50 BDAA Nc1c(C(=O)O)ccnc1C(F)(F)F 238651933 AKHCRNAXCJTPQL-UHFFFAOYSA-N 206.123 1.381 0 50 BDAA Cc1cscc1-c1ccc(N(C)CCO)nn1 97610143 OYQVDTIOEVHVMK-UHFFFAOYSA-N 249.339 1.942 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@H](O)C2(CC2)C1 238179381 JIDGHBGXDMQQFD-MRVPVSSYSA-N 213.277 1.378 0 50 BDAA Cc1ccc(OCC(=O)N(C)C)c(C)c1 577627 UBLTZJDQWWLMOP-UHFFFAOYSA-N 207.273 1.770 0 50 BDAA CC(C)[C@H](NC(=O)c1ccon1)c1nccn1C 299783352 YJFDDJIOCZIKGI-JTQLQIEISA-N 248.286 1.535 0 50 BDAA Cc1ccc(NC(=O)[C@@H](N)COC(C)C)cn1 659318177 ZRVIOPGTRZQLMF-NSHDSACASA-N 237.303 1.081 0 50 BDAA O=C1CC[C@H](NC2(c3ccccc3)CC2)CCN1 584889557 LUCCLYBIIWIBED-ZDUSSCGKSA-N 244.338 1.934 0 50 BDAA Cc1cc2c[nH]nc2cc1[C@H]1CC[C@@H](CN)NC1 757213857 RHINYONIMYGJGS-JQWIXIFHSA-N 244.342 1.666 0 50 BDAA FC1(F)CCC[C@@H](N[C@H]2CCOC2)C1 306212063 JZBINXAXUOQSPQ-BDAKNGLRSA-N 205.248 1.943 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@]2(CCNC2=O)C1 76914609 RJXAFHSMTSRJKE-GFCCVEGCSA-N 240.303 1.134 0 50 BDAA in-vitro O=C(O)c1nc2c(cc1Cl)OCCO2 77011165 HVTIGUBVZZWQGE-UHFFFAOYSA-N 215.592 1.204 0 50 BDAA in-vitro CO[C@]1(C)CCN(c2nc(C)cc(O)n2)C1 1615054530 JMJXEABQBVZXMF-LLVKDONJSA-N 223.276 1.106 0 50 BDAA CCCC[C@@H]1C=CCN1C(=O)c1ncc[nH]c1=O 1857682744 MODNRFCEMDWVMH-SNVBAGLBSA-N 247.298 1.341 0 50 BDAA O=C([C@H]1CC[C@@H]2CCC[C@@H]21)N1CCOCC1 1857700983 JNIGNYJPQGZEMX-SRVKXCTJSA-N 223.316 1.672 0 50 BDAA Cc1nn(CCN=c2cc[nH]cc2F)c(C)c1C 1506421230 HMAFWENJYBMKRJ-UHFFFAOYSA-N 248.305 1.876 0 50 BDAA c1csc(-c2nccn2CCc2cc[nH]n2)n1 1875243879 BZZFGCWXOSDEJP-UHFFFAOYSA-N 245.311 1.972 0 50 BDAA NCCC(=O)N[C@H](C1CCCC1)C(F)(F)F 225465759 CRNRXLHFAUTWSU-SECBINFHSA-N 238.253 1.573 0 50 BDAA O=C1CCC2(CC1)C(=O)Nc1ncccc12 253496098 DNICOHONTWLGEP-UHFFFAOYSA-N 216.240 1.415 0 50 BDAA in-vitro CCC[C@@H](C)C(=O)N(CCO)Cc1ncc[nH]1 1704328690 MVAQTGRKLGWDPL-SNVBAGLBSA-N 239.319 1.167 0 50 BDAA CC(C)(C)OC(=O)N[C@H](C(=O)O)C1CCC1 26896773 OHDFGIXTRBDGRB-QMMMGPOBSA-N 229.276 1.764 0 50 BDAA in-vitro CC(C)n1nccc1NC(=O)[C@H](C)n1cccn1 264569045 BIMWWNDTIRBYRA-JTQLQIEISA-N 247.302 1.860 0 50 BDAA CNCCCNC(=O)CCc1ccsc1 120952257 YFUIBFQMGOKNPM-UHFFFAOYSA-N 226.345 1.406 0 50 BDAA Cc1nc(N)nc(N2C[C@@H]3C[C@@]3(C)C2)c1Cl 1772810160 CRDWEBAMVZWNRT-CPCISQLKSA-N 238.722 1.867 0 50 BDAA O=C(CN1CCCCC1)OC[C@@H]1CCCO1 5015340 PEXPSUPFPUYPJR-NSHDSACASA-N 227.304 1.195 0 50 BDAA CCOc1cccc(CNc2nnnn2C)c1 5019408 TVMRIBSVJHGMTR-UHFFFAOYSA-N 233.275 1.221 0 50 BDAA CC(C)[C@H](NC(=O)Nc1ccccc1)C(=O)O 12382011 IIJAEFRNONKHQP-JTQLQIEISA-N 236.271 1.917 0 50 BDAA CC(=O)c1c(OB(F)F)cc(C)oc1=O 169910727 CZDNFTQVUYOSCS-UHFFFAOYSA-N 215.948 1.454 0 50 BDAA CC(C)(C)OC(=O)N1CC=C[C@H]1C(=O)O 57212 BMIGSRMSSCUMAZ-ZETCQYMHSA-N 213.233 1.247 0 50 BDAA biogenic,in-vitro COc1ccc(-c2c(C)nn(C)c2N)cc1 19088793 QAFSLXFLSQXIIG-UHFFFAOYSA-N 217.272 1.986 0 50 BDAA in-vitro CCCCOC[C@H](C)OC[C@H](C)OC[C@H](C)O 575444924 LORVPHHKJFSORQ-AVGNSLFASA-N 248.363 1.994 0 50 BDAA C[C@H]1CN(C(=O)c2cccs2)C[C@@H](C)O1 12410460 JBOMQGRGBPERPS-DTORHVGOSA-N 225.313 1.998 0 50 BDAA C[C@@H](O)[C@@H](O)CN1CCC=C(c2ccccc2)C1 930376527 OUOUVDHUZYNHNC-DOMZBBRYSA-N 247.338 1.517 0 50 BDAA CCn1c(O)nnc1[C@@H]1NCC[C@H]1C1CC1 1857528372 PAKXGQHLFVXVFL-DTWKUNHWSA-N 222.292 1.064 0 50 BDAA O=C(O)[C@@H]1CC12CCC1(CC2)OCCO1 1857783595 ARRHZDYFJZUCJF-QMMMGPOBSA-N 212.245 1.394 0 50 BDAA C[C@H](O)C(=O)N[C@@H]1c2ccccc2CC[C@@H]1C 272173867 GTXQHAMUKDVICJ-KWBADKCTSA-N 233.311 1.807 0 50 BDAA Cc1nnc(CN2CCC[C@@H]3COC[C@@H]32)s1 660781553 UULORSIXVRJXHY-ZJUUUORDSA-N 239.344 1.457 0 50 BDAA O=C(N[C@H]1CCc2nccn2C1)c1cccs1 623791122 VDKSCBLESPZWGK-VIFPVBQESA-N 247.323 1.689 0 50 BDAA c1ccc(N2CCCN([C@@H]3CCOC3)CC2)cc1 336558927 AFRYREKFGHPYIR-OAHLLOKOSA-N 246.354 1.988 0 50 BDAA Cc1nn(C)cc1[C@@H](C)N[C@H](C)c1nccn1C 341699274 YIRPHXHNAMUKJK-MWLCHTKSSA-N 247.346 1.874 0 50 BDAA COC(=O)c1cc(C=C(C)C)nc(N)n1 390555 AZWSCELUJXTHSL-UHFFFAOYSA-N 207.233 1.269 0 50 BDAA Nc1c(N2CCCC2)c2ccccc2oc1=O 272726 KUMMFXRVHNGDJZ-UHFFFAOYSA-N 230.267 1.975 0 50 BDAA O=C(NC1CCCC1)[C@H]1COc2ccccc2O1 379705 QBHPKFGCVVUPLD-CYBMUJFWSA-N 247.294 1.885 0 50 BDAA COc1ccc(C)cc1NC(=O)CC(C)=O 449338 BZKDEDRZTISGLD-UHFFFAOYSA-N 221.256 1.921 0 50 BDAA CS(=O)(=O)c1cccc(Br)c1 2384126 WBOMXUMQOVQNKT-UHFFFAOYSA-N 235.102 1.853 0 50 BDAA in-vitro Nc1nc(-c2ccccc2Br)n[nH]1 3165383 CXRHBUWCLZAXAC-UHFFFAOYSA-N 239.076 1.816 0 50 BDAA C=Cc1cc2c(c(OC)c1C=O)OCO2 4557411 UMACQLRXHVIXHQ-UHFFFAOYSA-N 206.197 1.879 0 50 BDAA COCCCNC(=O)Nc1ccccc1 6640731 WPURSNWPUCFKRH-UHFFFAOYSA-N 208.261 1.845 0 50 BDAA CCOc1ccc(C(=O)NC)c(OCC)c1 6700244 JVYIBTAOCBBFKM-UHFFFAOYSA-N 223.272 1.844 0 50 BDAA CC(C)NC(=O)c1cccc(-n2cnnc2)c1 6704077 ZCMGTSOMBWOPTL-UHFFFAOYSA-N 230.271 1.406 0 50 BDAA Cc1cccnc1C(=O)NC1(C(=O)O)CCCC1 51791769 QIETYEDEABXUNN-UHFFFAOYSA-N 248.282 1.517 0 50 BDAA CCc1nccc(-c2nccn2CCOC)n1 67675265 UOEJBDSYYOZFLF-UHFFFAOYSA-N 232.287 1.549 0 50 BDAA N[C@@H]1CCN(C(=O)[C@H]2CSc3ccccc32)C1 147885147 LSFNDFDRUNIEDR-KOLCDFICSA-N 248.351 1.436 0 50 BDAA O=C1CCN(c2ccc(C(=O)O)cc2)CC1 39320602 NFWVNUAXCFDVFD-UHFFFAOYSA-N 219.240 1.554 0 50 BDAA CCNC(=O)Cc1ccc(-c2cc[nH]n2)cc1 32561094 CJFCZZLIIMTRFB-UHFFFAOYSA-N 229.283 1.755 0 50 BDAA Cc1cc(C)c(N2CCC(=O)N2)c(C)c1 184559 HUFYEFNHKWEKOM-UHFFFAOYSA-N 204.273 1.853 0 50 BDAA biogenic OCCNc1nc(-c2cccnc2)ncc1F 32593196 SFBJBSNVMITYPY-UHFFFAOYSA-N 234.234 1.082 0 50 BDAA COC(=O)c1cccc(C(=O)N(C)C)c1 39298570 KSHGKHGTHNEELS-UHFFFAOYSA-N 207.229 1.175 0 50 BDAA in-vitro CC(C)n1cnnc1-c1cccc(N)n1 122033801 MPBBJHFKDHDIRZ-UHFFFAOYSA-N 203.249 1.503 0 50 BDAA CCOC[C@@H]1CCCN(C(=O)/C=C/COC)C1 253419724 CAUKYIFYRTVGCA-HOSRBBHYSA-N 241.331 1.464 0 50 BDAA CC[C@](C)(CCO)NCc1cnn(C)c1C 126293459 ZNRJNFKABOFHCF-GFCCVEGCSA-N 225.336 1.369 0 50 BDAA N=C(O)CN1CCOc2c1ccc(F)c2F 335645222 RKKRKFZWDIVSKE-UHFFFAOYSA-N 228.198 1.699 0 50 BDAA COc1cc(Br)c(OC)nn1 196849546 DGYRKZZVQAYBOJ-UHFFFAOYSA-N 219.038 1.256 0 50 BDAA Cn1cncc1CN1CCCC[C@H]1c1nnc[nH]1 294443788 RGUGITGUNQDGBS-NSHDSACASA-N 246.318 1.265 0 50 BDAA Ic1cc2cncnc2[nH]1 238591528 BIOGMQOISFIHSS-UHFFFAOYSA-N 245.023 1.563 0 50 BDAA CCOc1cc(C(=O)N2CC[C@H](N)C2)ccc1C 236888579 RANFSVUREIBHRP-LBPRGKRZSA-N 248.326 1.567 0 50 BDAA Cc1cc(CCNC(=O)c2cccnc2)nn1C 240122398 VYIYOLQZLZTPQA-UHFFFAOYSA-N 244.298 1.096 0 50 BDAA CC(C)C(=O)Nc1ncc(C(=O)O)s1 719936985 ASSSMQLKODVFDC-UHFFFAOYSA-N 214.246 1.436 0 50 BDAA Cc1ccc([C@H](C)NC(=O)CN(C)C)cn1 823676250 JXTAGKRXYVKWHI-JTQLQIEISA-N 221.304 1.129 0 50 BDAA CCC(=O)Nc1nc(-c2cnn(C)c2)ns1 900804007 WYSAHABSXDPILJ-UHFFFAOYSA-N 237.288 1.287 0 50 BDAA CCN1CCCC[C@@H]1CN=c1cc[nH]cc1F 678787448 OVCIEUREJNEFRP-LLVKDONJSA-N 237.322 1.929 0 50 BDAA C[C@H]1CCO[C@@H]1C(=O)N1C[C@@H](C)OCC1(C)C 685939720 KVBSTPZQKWAEEC-AXFHLTTASA-N 241.331 1.437 0 50 BDAA CCc1ccc(CN2C[C@@H](O)[C@H](F)C2)nc1 952971874 QXZZNOTVLPUKDY-VXGBXAGGSA-N 224.279 1.159 0 50 BDAA CCOc1cc(Nc2cnn(C)c2C)ncn1 185553492 FFFSJZGELKDBJB-UHFFFAOYSA-N 233.275 1.661 0 50 BDAA COC(=O)[C@@](C)(CNC(C)=O)c1ccccc1 188493036 FJHAAXUJZFGATE-ZDUSSCGKSA-N 235.283 1.253 0 50 BDAA Cc1noc(Cc2ccn(CC(F)(F)F)n2)n1 901939124 YIKAOKWJIPHLNH-UHFFFAOYSA-N 246.192 1.728 0 50 BDAA CCC(CC)[C@H](O)CNc1cnccn1 110601841 GHBQTQVFRVPNSX-SNVBAGLBSA-N 209.293 1.686 0 50 BDAA C=CC(=O)N1CCC[C@@]1(C)C(=O)OC(C)(C)C 1120461843 LUQVCKTVZPFEFT-ZDUSSCGKSA-N 239.315 1.895 0 50 BDAA COCCC(=O)N1CCC[C@@H]1c1ncc[nH]1 332395394 SPIUVTCLEASZIR-SECBINFHSA-N 223.276 1.110 0 50 BDAA Cc1[nH]c2ncccc2c1CCC(=O)O 35569611 ZHXHNDUVHOZKCW-UHFFFAOYSA-N 204.229 1.889 0 50 BDAA in-vitro COc1ccc([S@](=O)O)cc1NC(C)=O 12364325 WOYZAIPHFPXHCP-UHFFFAOYSA-N 229.257 1.234 0 50 BDAA Cc1cccc(N2C[C@@H](CO)OC2=O)c1 5782275 MXUNKHLAEDCYJL-JTQLQIEISA-N 207.229 1.313 0 50 BDAA world CC(=O)c1ccc(N2CCOCC2)s1 16321980 KGKILYSCKBSZBF-UHFFFAOYSA-N 211.286 1.787 0 50 BDAA N[C@H]1CCCN(CCc2ccccc2)C1 19735501 ALZNTTNEPUYCSX-ZDUSSCGKSA-N 204.317 1.652 0 50 BDAA in-vitro COc1cccc2c1OC[C@H](C(=O)O)C2 2599399 FTXQMXYVEKCYAO-MRVPVSSYSA-N 208.213 1.331 0 50 BDAA in-vitro O=C(O)[C@H]1CCC[C@H](C(=O)Nc2ncccn2)C1 111471015 XRRYLMGQLSFZNV-IUCAKERBSA-N 249.270 1.306 0 50 BDAA COC(=O)[C@@H](N)Cc1ccc(Cl)cc1 19798336 FBHPVOLRIXZZMD-VIFPVBQESA-N 213.664 1.383 0 50 BDAA in-vitro Cc1cc(N2CCCCC2)nc(CO)n1 253419301 GZINCFOQQRVKFL-UHFFFAOYSA-N 207.277 1.268 0 50 BDAA CN(C)[C@@H]1C[C@@H](NC(=O)c2cccn2C)C1(C)C 585129884 APTSWXIKAXDCJX-VXGBXAGGSA-N 249.358 1.484 0 50 BDAA CN1CCN(C(=O)c2cc(F)cc(F)c2)CC1 16626412 WNCXRVMBTKWWQG-UHFFFAOYSA-N 240.253 1.352 0 50 BDAA Cc1cc(C)cc(OCC(=O)N(C)C)c1 14397543 BLRJWOPJRFZGOY-UHFFFAOYSA-N 207.273 1.770 0 50 BDAA C=CC(=O)N(Cc1ccnn1C)C1CC1 1875368024 JHPUJUXIGAGLBJ-UHFFFAOYSA-N 205.261 1.097 0 50 BDAA COc1cc(C(=O)O)ccc1NC(=O)[C@H]1C[C@@H]1C 653645831 JZXKKULUWCHUGM-CBAPKCEASA-N 249.266 1.988 0 50 BDAA CCN1C(=O)[C@H](NC(C)=O)c2cc(F)ccc21 530349 ZFISTLHOICYSBS-LLVKDONJSA-N 236.246 1.369 0 50 BDAA Cn1nc(-c2cncnc2)nc1C1CC1 2100540816 RFEPFEUQBGEVSU-UHFFFAOYSA-N 201.233 1.150 0 50 BDAA Cc1ccccc1CN1CCC(O)CC1 238396 LZDLJZWGXJDWTE-UHFFFAOYSA-N 205.301 1.952 0 50 BDAA COc1ccc(CN2CCC(O)CC2)cc1C 239617 SRPUJVPPRSDHFN-UHFFFAOYSA-N 235.327 1.960 0 50 BDAA O=[N+]([O-])Nc1ccc(Br)cn1 1020848 OMLCEMHLTACVLY-UHFFFAOYSA-N 218.010 1.448 0 50 BDAA CN(CCCS(=O)(=O)O)c1ccccc1 2170376 NFYWNYJNLDNABX-UHFFFAOYSA-N 229.301 1.401 0 50 BDAA Cc1ccc(-c2ccc(=O)n(CC(=O)O)n2)cc1 3029001 NRQCCMISIYBLRT-UHFFFAOYSA-N 244.250 1.303 0 50 BDAA CN1CCCc2c1[nH]c1ccccc1c2=O 3833199 YFYRQHRDBIKPGN-UHFFFAOYSA-N 214.268 1.911 0 50 BDAA O=S1(=O)CC[C@@H](NC2CCCCC2)C1 3865844 OHSNGEHDOIRAAE-SNVBAGLBSA-N 217.334 1.096 0 50 BDAA O=C(O)Cn1nc(C(F)F)cc1C(F)F 4294604 TXIOULNLSCTYNR-UHFFFAOYSA-N 226.129 1.843 0 50 BDAA Cc1cc(C)n2[nH]c(=O)c(Br)c2n1 4810745 SPPBIAXRTZOZSY-UHFFFAOYSA-N 242.076 1.402 0 50 BDAA CCCNS(=O)(=O)c1ccc(C)c(C)c1 7376496 ZMIDGESMOAOMGA-UHFFFAOYSA-N 227.329 1.992 0 50 BDAA Cc1nn(CC(=O)c2ccccc2)c(=N)s1 8757907 LXBWILANSBITTM-UHFFFAOYSA-N 233.296 1.615 0 50 BDAA CC(C)[C@H]1[C@@H](O)CC(=O)N1C(=O)OC(C)(C)C 64038093 CTIQWEXQRFSHLG-WPRPVWTQSA-N 243.303 1.539 0 50 BDAA CN1CCC[C@H]1[C@H]1CCCN1C(=O)c1cc[nH]n1 248114159 ICQWVDOCPJTOEV-NWDGAFQWSA-N 248.330 1.109 0 50 BDAA COC[C@H](O)CCN[C@@H]1CC[C@@H](C)[C@H](C)C1 253369558 DYPQZHXMTADLTL-FDYHWXHSSA-N 229.364 1.798 0 50 BDAA O=c1[nH]ccn1-c1ccc(Br)cc1 39325820 XYNBYRIOJLMJDM-UHFFFAOYSA-N 239.072 1.928 0 50 BDAA NCC(=O)N1CC2(CCCC2)c2c(F)cccc21 157307635 AYYYXUZOMWEQCV-UHFFFAOYSA-N 248.301 1.943 0 50 BDAA CSCN1C(=O)c2ccccc2S1(=O)=O 71773885 DRJRFAOKJDDRST-UHFFFAOYSA-N 243.309 1.152 0 50 BDAA N[C@@H]1C(=O)N[C@@H]1c1cccc2ccccc12 44123196 GAEUQJJEFPEHDW-NWDGAFQWSA-N 212.252 1.338 0 50 BDAA OCCN(CCO)Cc1sccc1Cl 284210801 AICSCOLCGITAEP-UHFFFAOYSA-N 235.736 1.188 0 50 BDAA CCOC(=O)Cc1ccnc(Cl)n1 220982420 LZSUZWFHRUMARJ-UHFFFAOYSA-N 200.625 1.236 0 50 BDAA CCn1cc(CNC(=O)c2cccnc2F)cn1 287426575 KXIXTSYWSLGCOR-UHFFFAOYSA-N 248.261 1.367 0 50 BDAA OCc1nnc(C2CC2)n1-c1ccccc1 227931635 VGRKANPJHISMPC-UHFFFAOYSA-N 215.256 1.637 0 50 BDAA C[C@@H]1CO[C@@H](c2ccccc2)[C@@H](C)N1CC(=O)O 237531938 BPZCEEJRYFYWHQ-JTNHKYCSSA-N 249.310 1.922 0 50 BDAA COc1cccc(C(=O)NC[C@H](OC)C2CC2)c1 294319864 AKJSMMGNRGVIQO-ZDUSSCGKSA-N 249.310 1.850 0 50 BDAA Cc1cncc(NC(=O)[C@H]2CC2(F)F)c1 295099266 YSCFTSRGUDNSEX-MRVPVSSYSA-N 212.199 1.984 0 50 BDAA Cc1cccnc1CCNC(=O)c1cccn1C 296220688 VFBZBPJNSCVQOK-UHFFFAOYSA-N 243.310 1.701 0 50 BDAA CNc1cc(C(F)(F)F)cnc1C(=O)O 263624151 NWCYJWCZASCKEB-UHFFFAOYSA-N 220.150 1.840 0 50 BDAA O=C(c1cncc(=O)[nH]1)N1C[C@H]2CCC[C@@H](C2)C1 584902701 QZDHPMQMZFWETJ-UWVGGRQHSA-N 247.298 1.032 0 50 BDAA CCOCc1n[nH]c(Cc2ccccc2OC)n1 823335211 OINLFNVPEUADTK-UHFFFAOYSA-N 247.298 1.941 0 50 BDAA c1cc(-c2cn(C[C@H]3CCOC3)nn2)ccn1 656449969 TXITUGJVYZQICR-SNVBAGLBSA-N 230.271 1.377 0 50 BDAA CC(C)OCCNC(=O)Cc1cccc(N)c1 159820519 LCNGPQBXMFSQNG-UHFFFAOYSA-N 236.315 1.353 0 50 BDAA CN1CCCN(C(=O)Cc2ccccc2)CC1 1593484 IOPJXHXTEDRJNI-UHFFFAOYSA-N 232.327 1.393 0 50 BDAA CCCc1nc(CN(C)CCn2cccn2)no1 111280292 NIBWUEAACYCIEO-UHFFFAOYSA-N 249.318 1.351 0 50 BDAA O=C(O)c1ncn(-c2cccc(F)c2)n1 215547924 ZZRGWKUNFQGVSY-UHFFFAOYSA-N 207.164 1.105 0 50 BDAA in-vitro O=C(Cc1n[nH]c2ccccc12)N1C[C@H]2C[C@H]2C1 628507091 SXTNHTJNTPBDFM-AOOOYVTPSA-N 241.294 1.584 0 50 BDAA CCOc1ccccc1[C@@H](N)CC(=O)O 5574480 QCWPOXWUXDQVID-VIFPVBQESA-N 209.245 1.560 0 50 BDAA in-vitro C[C@@H](N)[C@@H](O)c1ccc(Br)cc1 20216878 CLWNDLFWAFLCSS-HZGVNTEJSA-N 230.105 1.830 0 50 BDAA in-vitro Clc1nc(Cl)c2c(n1)CNCC2 35270260 IPSIICUFLIHDCA-UHFFFAOYSA-N 204.060 1.429 0 50 BDAA in-vitro COCc1ccc([C@@H]2CCCN2C(N)=O)o1 163849605 SXJBAUNAYYUAKG-VIFPVBQESA-N 224.260 1.642 0 50 BDAA CN(CC(=O)NC1CC1)C1CCCCC1 13323262 CUDDFQBMMUCSGY-UHFFFAOYSA-N 210.321 1.530 0 50 BDAA O=C(O)c1ccc(-c2ccccc2)[nH]c1=O 155540 MHFTTYLYTCCJGW-UHFFFAOYSA-N 215.208 1.740 0 50 BDAA in-vitro Nc1nc(-c2ccc(O)cc2O)cs1 245263 JWBRZKPADMMQTN-UHFFFAOYSA-N 208.242 1.804 0 50 BDAA biogenic,in-vitro CC(C)(C)OC(=O)N1CCC[C@@H](CO)C1 1436287 OJCLHERKFHHUTB-SECBINFHSA-N 215.293 1.626 0 50 BDAA biogenic,in-vitro C=CC(=O)N1C[C@@H](CO)[C@H](CC(C)(C)C)C1 1776004200 HYHNLHUZEYNQKC-MNOVXSKESA-N 225.332 1.676 0 50 BDAA Cn1cc(/C=C/c2nccc(O)n2)c(C2CC2)n1 899360261 HAMXJTIMLOEQCT-SNAWJCMRSA-N 242.282 1.964 0 50 BDAA CCCc1cc(CN[C@@H]2CN3CCC2CC3)on1 584890734 UZIFSWWEDDHQQQ-CQSZACIVSA-N 249.358 1.811 0 50 BDAA C[C@H](c1ccccc1)N1C[C@H](C(=O)O)CC1=O 128970 CFGKWSDAMXTRHE-MWLCHTKSSA-N 233.267 1.681 0 50 BDAA CC(C)N1C(=O)CC2(Oc3ccccc3O2)C1=O 234064 FFXZLSRFMISNGQ-UHFFFAOYSA-N 247.250 1.321 0 50 BDAA Nc1n[nH]c2ccc(Br)cc12 332240 OMPYFDJVSAMSMA-UHFFFAOYSA-N 212.050 1.908 0 50 BDAA in-vitro Cn1nnnc1NCc1ccc(Cl)cc1 374531 OFJPINSLOMBRMH-UHFFFAOYSA-N 223.667 1.476 0 50 BDAA CC[C@@H](CO)NC(=O)Nc1ccc(OC)cc1 406466 FUDJIZTYMVEDDF-VIFPVBQESA-N 238.287 1.588 0 50 BDAA CC1(C)CC(=O)c2cn3ncnc3nc2C1 2227267 JBVYFORQOOWRNR-UHFFFAOYSA-N 216.244 1.279 0 50 BDAA CCOCC(=O)Nc1ccc(C(C)=O)cc1 2069464 TUKLCJMSZOWIEH-UHFFFAOYSA-N 221.256 1.864 0 50 BDAA N[C@@H](Cc1ccccc1)C(=O)N1CCCC1 2567636 XJPALNDNNCWDJU-LBPRGKRZSA-N 218.300 1.179 0 50 BDAA in-vitro c1ccc2c(Cc3nn[nH]n3)cccc2c1 4853928 JSMCZPDNYGAZSO-UHFFFAOYSA-N 210.240 1.944 0 50 BDAA C[C@@H]1C[C@H](C(F)F)n2nc(C(=O)O)cc2N1 4657269 QRBDCVYZAXZQLN-INEUFUBQSA-N 231.202 1.592 0 50 BDAA CCc1nc(C)c(C(=O)N[C@@H]2CCOC2)o1 65431327 LEAUXYVWWWBVNC-MRVPVSSYSA-N 224.260 1.064 0 50 BDAA COc1ccc2c(c1)c(=O)cc(C)n2CC(=O)O 26507888 XJUAIFFBQDZMBE-UHFFFAOYSA-N 247.250 1.403 0 50 BDAA biogenic c1ccc2c(c1)nnn2Cc1ccncc1 5332332 CUWMQXUVJCCLAO-UHFFFAOYSA-N 210.240 1.875 0 50 BDAA CCOc1cc(NC[C@H](C)[S@@](C)=O)ncn1 119165570 RJDDKGUDVDNOON-PWJLMRLQSA-N 243.332 1.054 0 50 BDAA COC(=O)c1cc(C)cc(C(=O)OC)c1 34563177 DWLNVWOJNQXRLG-UHFFFAOYSA-N 208.213 1.568 0 50 BDAA COC(=O)[C@H](NCc1ccccc1)C(C)C 2510789 LFUIOAXMANYSCA-GFCCVEGCSA-N 221.300 1.974 0 50 BDAA biogenic COC(=O)N[C@@H]1C[C@@H]2CCc3cccc(c32)[C@@H]1O 71773274 OUYSRNLXKQJLGA-NDMJEZRESA-N 247.294 1.878 0 50 BDAA Cc1nc(CN[C@H](CCO)C(C)C)oc1C 231040906 XEVXDWJEFRCZGY-LLVKDONJSA-N 226.320 1.788 0 50 BDAA N[C@H]1C[C@@H](C(=O)Nc2cc(F)ccc2O)C1 335509488 DZUQUNKNIWHFKC-WRXNHJIOSA-N 224.235 1.207 0 50 BDAA C[C@H]1CNCCN1C(=O)/C=C/c1ccccc1F 126355714 JYEQFNVUZGUDIU-MLRMMBSGSA-N 248.301 1.659 0 50 BDAA COc1c(C(=O)O)cc(C)cc1C(=O)O 71774204 CNUZJIPDYNRVJH-UHFFFAOYSA-N 210.185 1.400 0 50 BDAA O=C(C[C@@H]1C=CCC1)N1CC[C@@](F)(C(=O)O)C1 262693538 APLUAOXUDVKNNG-SKDRFNHKSA-N 241.262 1.368 0 50 BDAA O=C(CCc1cccnc1)NC[C@H]1CCOC1 41373564 MILFGJQEIAZIPI-GFCCVEGCSA-N 234.299 1.167 0 50 BDAA O=C(CCCCO)[C@]1(O)CC[C@@]12CCCCO2 43214717 RIQFWXFIPBYEGK-QWHCGFSZSA-N 242.315 1.182 0 50 BDAA Nc1nc(C(F)(F)F)ccc1CC(=O)O 238624146 HLKMJTZRQGRCFD-UHFFFAOYSA-N 220.150 1.310 0 50 BDAA O=S(=O)(O)c1cnn(-c2ccccc2)c1 97756677 BQVACEVGBYODQL-UHFFFAOYSA-N 224.241 1.119 0 50 BDAA N[C@]1(C(=O)O)C[C@H](c2ccccc2Cl)C1 2325901507 JASUJAURSWAPTL-DGFRNANFSA-N 225.675 2.000 0 50 BDAA C[C@H]1C[C@H](C)CN(C(=O)c2csc(O)n2)C1 335379544 FWQFTQFXQNVLDD-YUMQZZPRSA-N 240.328 1.967 0 50 BDAA CC1(C)[C@H](O)[C@@H]2[C@@H]([C@H]1O)[C@H]1CC[C@H]2C12CC2 257357580 OYRJWIPDVAFXIO-PQTSNVLCSA-N 222.328 1.800 0 50 BDAA Cc1nccnc1N1CCC(CF)CC1 295082955 YAYNWNSYAQWKSB-UHFFFAOYSA-N 209.268 1.971 0 50 BDAA O=C(O)c1nccc(OC(F)F)c1F 263624949 VLTVWRRBZHFFOT-UHFFFAOYSA-N 207.107 1.520 0 50 BDAA Cn1cc(Cn2ccnc2-c2cnc[nH]2)cn1 1940196894 BWMGRQQOBVWJHZ-UHFFFAOYSA-N 228.259 1.055 0 50 BDAA Cc1ccc2n[nH]cc2c1[C@H]1CNCC[C@@H]1N 757212106 LPVODKCTTXHODT-ONGXEEELSA-N 230.315 1.276 0 50 BDAA CC(C)c1cc(CN(C)CCn2cncn2)on1 244741933 NZIFULHGPYGIPX-UHFFFAOYSA-N 249.318 1.522 0 50 BDAA CC(C)c1nc([C@@H]2CCCCN2CCO)n[nH]1 408196776 FOCGQJIQXBYVCL-JTQLQIEISA-N 238.335 1.447 0 50 BDAA C[C@@H](O)[C@@H]1CN(Cc2ccccc2)CCO1 165049232 RDPBSGJIEIFTMG-YPMHNXCESA-N 221.300 1.268 0 50 BDAA CO[C@@H]1CN(C(=O)[C@@H](C)CSC)CC[C@H]1C 187875608 SKGMMXADGLRAEQ-OUAUKWLOSA-N 245.388 1.869 0 50 BDAA Cc1nn(CCOC(C)C)c(=O)s1 192453864 OMIPMRIVXCFOKL-UHFFFAOYSA-N 202.279 1.038 0 50 BDAA CCCN1CC(=O)N(c2cccnc2)C1=O 192401148 GIEGXPKWCCDQTQ-UHFFFAOYSA-N 219.244 1.260 0 50 BDAA Cc1noc(C)c1C[C@H](C)NC(=O)OCCF 583650861 AQUKASUIEXXSNR-ZETCQYMHSA-N 244.266 1.918 0 50 BDAA CNC(=O)c1ccc2nnc(C(F)F)n2c1 1319177403 LRIGIEQXASIIPV-UHFFFAOYSA-N 226.186 1.027 0 50 BDAA CC[C@H](O)[C@@H](C)NC(=O)/C(F)=C(\C)C1CC1 1615547545 JLEZUEWUFLDHCD-BUHGGNMLSA-N 229.295 1.916 0 50 BDAA CS(=O)(=O)N[C@@H]1CCCc2ccccc21 6725439 PJLDJGAXDCGWIQ-LLVKDONJSA-N 225.313 1.613 0 50 BDAA Cc1nc(N2CC(C(=O)O)C2)c2ccsc2n1 1772706343 RKNGTLNWYZYMHB-UHFFFAOYSA-N 249.295 1.521 0 50 BDAA O=C(O)c1ccc(-n2cnnn2)cc1Cl 612415 CYYPBOXVGUOKCD-UHFFFAOYSA-N 224.607 1.014 0 50 BDAA in-vitro c1cc[n+](CCCC[n+]2ccccc2)cc1 1634282 MAEVORUJDMVVKA-UHFFFAOYSA-N 214.312 1.742 0 50 BDAA in-vitro Nc1cc(F)cc(Br)c1O 2243120 YPSXHYMXEAXEAD-UHFFFAOYSA-N 206.014 1.876 0 50 BDAA in-vitro CCOc1cccc(Cn2cc(F)ccc2=O)n1 225559820 PGCANKIFYDZEJA-UHFFFAOYSA-N 248.257 1.829 0 50 BDAA CCc1ccccc1CN1C[C@@H](O)C[C@H]1CO 225462877 YYUIHEUUAIQBNR-KBPBESRZSA-N 235.327 1.177 0 50 BDAA CCCn1nc(C)c(C(=O)Nc2cn[nH]c2)c1C 163264634 MOKHMMFXZMHOKK-UHFFFAOYSA-N 247.302 1.885 0 50 BDAA COC(=O)c1ccc2cn[nH]c2c1OC 36473795 ADXWDBXTKSICGQ-UHFFFAOYSA-N 206.201 1.358 0 50 BDAA in-vitro CCc1ccc([C@H](C)NC(=O)c2nc[nH]n2)cc1 5686792 VNUJEVUYPMOPPK-VIFPVBQESA-N 244.298 1.858 0 50 BDAA Cc1cccc(C)c1N1C[C@@H](C(=O)O)CC1=O 5001329 PMFQUYSCBXNYOR-JTQLQIEISA-N 233.267 1.741 0 50 BDAA Cc1cc2[nH]c3c(c(=O)n2n1)CCCC3 13111920 FJCBIMKPPOPDQM-UHFFFAOYSA-N 203.245 1.210 0 50 BDAA CC12CN3CC(C)(CN(C1)C3c1ccco1)C2N 19331530 YGMXXIFKMKCFSW-UHFFFAOYSA-N 247.342 1.263 0 50 BDAA biogenic CN1CCN(C(=O)Cc2ccccc2)CC1 19536303 GQORSKSIIKZTBG-UHFFFAOYSA-N 218.300 1.003 0 50 BDAA NC[C@@H]1CCCN(CCc2ccccc2)C1 4384303 UWOLTVQMHDWUBB-AWEZNQCLSA-N 218.344 1.900 0 50 BDAA in-vitro COC(=O)[C@H]1CCN[C@@H](c2ccccc2)C1 8700052 HJYDTRNWYSGYKS-NWDGAFQWSA-N 219.284 1.900 0 50 BDAA in-vitro CC[C@H](CO)NC(=O)N[C@H]1CCC[C@H]1SC 252677879 ALYFOSXQXFIXJX-KXUCPTDWSA-N 246.376 1.341 0 50 BDAA CCO[C@H]1[C@@H](C(=O)Nc2ccc(C)nc2)[C@H]1C 907070183 UDRAHIKZKWRFDG-ADEWGFFLSA-N 234.299 2.000 0 50 BDAA C[C@H]1CC[C@H](NC(=O)NC[C@H]2COCO2)CC1 864095421 KUFBNSKKUFRMCU-DCAQKATOSA-N 242.319 1.237 0 50 BDAA C[C@@H](C(=O)O)N(C(=O)C1CC(F)(F)C1)C1CC1 262744567 AZJPVNOCBCEVTK-LURJTMIESA-N 247.241 1.496 0 50 BDAA CC1(C)[C@@H](C(F)(F)F)CCN1CC(N)=O 308829254 SMVLKJUESOMQFL-LURJTMIESA-N 224.226 1.135 0 50 BDAA Cc1ccc(Cl)c(OCc2nnnn2C)c1 330775764 IAIDSCMASZFUIV-UHFFFAOYSA-N 238.678 1.751 0 50 BDAA Cc1cc(CN(C)Cc2nonc2C)ccn1 670445326 LPHYTNLIJDYLPU-UHFFFAOYSA-N 232.287 1.713 0 50 BDAA Cc1coc(C(=O)N[C@]23CCC[C@@H]2NCC3)c1 718534529 RFAJGEHHPFALLK-AAEUAGOBSA-N 234.299 1.602 0 50 BDAA COCCOc1ccc(N)cc1-c1cc(C)[nH]n1 2325778147 DGZMFPAXRHTRBH-UHFFFAOYSA-N 247.298 1.993 0 50 BDAA O=C(Cn1cncn1)c1ccc(F)c(F)c1 129437 JRNODLCIGOCBKO-UHFFFAOYSA-N 223.182 1.439 0 50 BDAA COC[C@@H](C)NC(=O)Cc1ccc(F)cc1 302797 SQPNZKVWSMZYHW-SECBINFHSA-N 225.263 1.519 0 50 BDAA CCOc1ccccc1C(=O)NC1CC1 461508 RMYYRINHHHZYDU-UHFFFAOYSA-N 205.257 1.978 0 50 BDAA COC[C@H](C)NC(=O)COc1ccccc1 2739381 BBFPHHDFXOJNHK-JTQLQIEISA-N 223.272 1.217 0 50 BDAA C[C@H](CCc1ccccc1)NC(=O)CCC(=O)O 2871210 QBHPCIWSMMDBAD-LLVKDONJSA-N 249.310 1.989 0 50 BDAA Cc1ccc([C@H]2C=C(C(=O)O)NC(=O)N2)cc1 3883241 KQYYDIRBSOVKSK-SECBINFHSA-N 232.239 1.317 0 50 BDAA O=C(NCCSc1ccccc1)c1nc[nH]n1 6195147 NBGNNJMCOLOFRF-UHFFFAOYSA-N 248.311 1.327 0 50 BDAA C[C@H]1CC(=O)c2cnc(N3CCCC3)nc2C1 8990896 UWTPYNPZFJLJAC-SECBINFHSA-N 231.299 1.842 0 50 BDAA O=C(O)c1cc(C(=O)O)cc(N2CC=CC2)c1 113506005 GLXKBCBDSYYLPF-UHFFFAOYSA-N 233.223 1.459 0 50 BDAA NNC(=S)Nc1ccc(Cl)c(F)c1 42581159 SYXUDOBRVUKUOV-UHFFFAOYSA-N 219.672 1.639 0 50 BDAA Cc1cccc(Cn2c(C3CC3)n[nH]c2=O)c1 65385700 GDJKTCCILXIZRA-UHFFFAOYSA-N 229.283 1.806 0 50 BDAA COC(=O)c1ccc(NC(=O)CC(C)=O)cc1 166278 RRXPQXHSMOPJLH-UHFFFAOYSA-N 235.239 1.391 0 50 BDAA COc1ccccc1[C@H]1OC(=O)C[C@@H]1C(=O)O 132592 LMMNYYZCVYAOOF-GZMMTYOYSA-N 236.223 1.384 0 50 BDAA biogenic COc1ccc(-c2cc3c(O)nncn3n2)cc1 2808006 FXMJSCUFNDTUHH-UHFFFAOYSA-N 242.238 1.506 0 50 BDAA OC[C@@H]1C[C@H](F)CN1c1nc2ccccc2[nH]1 336602578 MQTUAZGWDFBAPC-IUCAKERBSA-N 235.262 1.472 0 50 BDAA CCOC(=O)[C@@H]1C(=O)Cc2ccccc21 37629016 JPHAXHCYCMPVSY-NSHDSACASA-N 204.225 1.459 0 50 BDAA CC(C)(C)OC(=O)N1CCCC=C1C(=O)O 135752558 RPPBLWLQRNXEBO-UHFFFAOYSA-N 227.260 1.986 0 50 BDAA CC(=O)OC[C@@H](C)C[C@@H](C)COC(C)=O 43763066 UNNGOUYWOUZWLD-DTORHVGOSA-N 216.277 1.775 0 50 BDAA CCC1(C(=O)Nc2ccc(C(=O)O)nc2)CC1 383876919 BZFQFLPJFGKFHC-UHFFFAOYSA-N 234.255 1.909 0 50 BDAA O[C@@H]1CC[C@H]([C@@H]2C[C@H]3CC[C@H]2C3)C[C@H]1O 245256755 SGUPAOBRTOEZCB-DVWMECQTSA-N 210.317 1.945 0 50 BDAA O=C(O)c1nnn2c1OC[C@H](c1ccccc1)C2 665887173 ZACALOABVHMUBW-SECBINFHSA-N 245.238 1.153 0 50 BDAA Cc1ccsc1CN1CCC[C@@H](C(N)=O)C1 19634872 DLXYTKAJNDNTJX-SNVBAGLBSA-N 238.356 1.754 0 50 BDAA CC(C)c1oncc1NC(=O)[C@@H]1CCCO1 1353789017 MHWKZLMROWLJRB-VIFPVBQESA-N 224.260 1.916 0 50 BDAA N[C@@H](C1CCCC1)[C@]1(O)CCSC1 958528159 KEGQCYDURRXOQQ-UWVGGRQHSA-N 201.335 1.372 0 50 BDAA COC(=O)c1cnc(F)cc1NC(C)C 953034821 DXPURDSNYGELHB-UHFFFAOYSA-N 212.224 1.828 0 50 BDAA CC(C)(C)OC(=O)N1CCc2[nH]cnc2C1 77034301 DGOLMFKQDDOSPK-UHFFFAOYSA-N 223.276 1.703 0 50 BDAA in-vitro CCn1nccc1CN(C[C@@H]1CCCN1)C1CC1 301907686 SSEFTMCFSYCMDO-LBPRGKRZSA-N 248.374 1.619 0 50 BDAA Oc1n[nH]c(CNCc2ccc(Cl)s2)n1 392345154 GEOUQPRQRXYSTM-UHFFFAOYSA-N 244.707 1.515 0 50 BDAA CCCCOC(=O)CN(C)Cc1ncccn1 718933643 CZHUSPWMQSBFBV-UHFFFAOYSA-N 237.303 1.252 0 50 BDAA C[C@@H]1C[C@H](NCc2cnsc2)CCO1 687225792 WZGAXPUOLGUNQU-PSASIEDQSA-N 212.318 1.800 0 50 BDAA Cc1cn(C)nc1CN1CCCCC[C@@H](N)C1 723975814 JBYPIGQXDKQXFQ-GFCCVEGCSA-N 236.363 1.432 0 50 BDAA O=C(NC[C@H]1CC[C@@H]2CCC[C@@H]21)[C@H]1C[C@@H](O)C1 1857679843 XSLMXGYDSPQPJK-OFTGVCEQSA-N 237.343 1.700 0 50 BDAA CC(C)(C)OC(=O)NC[C@@]1(F)CCCNC1 216704349 WYEDTEGPWDYPHT-LLVKDONJSA-N 232.299 1.603 0 50 BDAA in-vitro COC(=O)CCNC(=O)OCc1ccccc1 1636243 LWSYHFSVQUXZJI-UHFFFAOYSA-N 237.255 1.476 0 50 BDAA in-vitro COC(=O)[C@H]1CNC[C@@H]1c1ccccc1 2386739 RHZYPIMJMZIAGF-MNOVXSKESA-N 205.257 1.163 0 50 BDAA in-vitro Nc1cccc(S(=O)(=O)C(F)(F)F)c1 2569252 LZYNHEOVZMLXIO-UHFFFAOYSA-N 225.191 1.562 0 50 BDAA in-vitro COC[C@H](C)NC(=O)c1ccc2nccnc2c1 4811171 AFMSHJONFFOUEM-VIFPVBQESA-N 245.282 1.395 0 50 BDAA O=C(O)[C@@H]1CC[C@@H](c2ccccc2)CN1 757123057 QPLXWXRHYMFLQF-MNOVXSKESA-N 205.257 1.607 0 50 BDAA CC1(NC(=O)c2cccc(C(=O)O)n2)CCC1 158824217 SQDRDGDXMKZJDT-UHFFFAOYSA-N 234.255 1.452 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@H]2CCC(=O)[C@H]21 144719048 XBYLWHVCSNQMDJ-SCZZXKLOSA-N 225.288 1.975 0 50 BDAA in-vitro CN(C)CC(CN(C)C)OCc1ccccc1 5092690 ZRFPQQFPAWNLQG-UHFFFAOYSA-N 236.359 1.695 0 50 BDAA O=C(O)CCCn1nnc2ccccc21 5520410 HGBQMURNSXYASM-UHFFFAOYSA-N 205.217 1.296 0 50 BDAA CC(C)C[C@H](N)C(=O)Nc1ccccc1 11961085 VGQPFIFWYHHVLD-NSHDSACASA-N 206.289 1.999 0 50 BDAA C[C@@H](Oc1ccccc1Br)C(N)=O 12380310 FVIIVIULKTZXPI-ZCFIWIBFSA-N 244.088 1.702 0 50 BDAA O=C(O)CCN1CCCN(c2ccccc2)C1=O 15414073 GRIBIHYMHORBMY-UHFFFAOYSA-N 248.282 1.793 0 50 BDAA COc1cc(Br)c(C=O)cc1O 57570 AHYSXUDLJOFNAB-UHFFFAOYSA-N 231.045 1.976 0 50 BDAA in-vitro COC(=O)c1cc2cc(OC)ccc2[nH]1 83618 OXXJVMUTSUYQBR-UHFFFAOYSA-N 205.213 1.963 0 50 BDAA in-vitro COC(=O)c1sc(SC)nc1N 149191 GVNAJKLESILZHU-UHFFFAOYSA-N 204.276 1.234 0 50 BDAA in-vitro Cc1oc(C(=O)O)cc1CSc1ncn[nH]1 5361000 KAKJNQFOFKCRPT-UHFFFAOYSA-N 239.256 1.697 0 50 BDAA C=CC(=O)Nc1cccc(CN2CCOCC2)n1 820437534 SGYAHAKIGHZKRK-UHFFFAOYSA-N 247.298 1.038 0 50 BDAA C=CC(=O)NCc1ccc(-n2ccnc2C)cc1 1776003352 KQGUESMNZLJTCY-UHFFFAOYSA-N 241.294 1.983 0 50 BDAA C[C@H](c1ccco1)N(C)C(=O)[C@@H]1C[C@H]1C(=O)O 262580695 FNHDGYKMKZFUKI-IWSPIJDZSA-N 237.255 1.520 0 50 BDAA CC1=NN(C(=O)c2cccnc2)[C@@](C)(O)C1 108494 CRJVTLXKJOPOKK-NSHDSACASA-N 219.244 1.012 0 50 BDAA O=C1CCN(C(=O)OCc2ccccc2)CC1 155135 VZOVOHRDLOYBJX-UHFFFAOYSA-N 233.267 1.988 0 50 BDAA in-vitro NC(=O)[C@H]1CCCN(C[C@@H]2CC=CCC2)C1 1226476 CJILWIFEBKFTJW-NEPJUHHUSA-N 222.332 1.540 0 50 BDAA COc1cncc(-c2ncc3c(ncn3C)n2)c1 2356153280 ZEJWAOFKBHGMEG-UHFFFAOYSA-N 241.254 1.434 0 50 BDAA Cc1cc(Br)c2c(c1)C(=O)C(=O)N2 2977810 NPDJRIGMWAQKTQ-UHFFFAOYSA-N 240.056 1.892 0 50 BDAA in-vitro Cc1ccc(CC(=O)NCCN(C)C)cc1 4785025 RCHBRQWCEZIWHS-UHFFFAOYSA-N 220.316 1.215 0 50 BDAA CC(C)(C)OC(=O)N[C@]1(C)C[C@H](N)C1 102237484 GBSIQLWXIWQGFC-GVJMRKKJSA-N 200.282 1.391 0 50 BDAA COCCn1cnc2cc(F)ccc2c1=O 57890512 VZIPVSJHESMRAV-UHFFFAOYSA-N 222.219 1.182 0 50 BDAA CC(C)[C@H]1OCC[C@@H]1CNCc1csnn1 133351086 ARXRCHGOFXDRDH-MWLCHTKSSA-N 241.360 1.689 0 50 BDAA CC(C)NC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)O 100150886 XWRKIOGRAKZBPG-XKNYDFJKSA-N 225.288 1.258 0 50 BDAA CN(C)CCNCCOc1ccccc1 20418774 XPKHSWAQHQHPRQ-UHFFFAOYSA-N 208.305 1.217 0 50 BDAA Clc1ccc2oc(N3CCNCC3)nc2c1 22637957 JVWGQRQPGUJVMR-UHFFFAOYSA-N 237.690 1.891 0 50 BDAA CN1CCCN(Cc2ccc(CN)cc2)CC1 20217521 AQLZGQUKWNQYPH-UHFFFAOYSA-N 233.359 1.283 0 50 BDAA in-vitro O=C(O)[C@H]1CC[C@@H](C(=O)O)[C@@H]2CCCC[C@@H]12 60138437 FEMXBCRRAJLQAS-KYXWUPHJSA-N 226.272 1.988 0 50 BDAA in-vitro CCNc1nc(N[C@@H](C)CC)nc(OC)n1 2012989 ZJMZZNVGNSWOOM-ZETCQYMHSA-N 225.296 1.522 0 50 BDAA biogenic,in-vitro O=C1CC2(CN1)CN(Cc1ccccc1)C2 216646647 YLXBEZVUFJTKCX-UHFFFAOYSA-N 216.284 1.009 0 50 BDAA C[C@H]1CO[C@@H](CO)CN1CCCCCF 252508304 XJOMIMJGSGCNHN-WDEREUQCSA-N 219.300 1.208 0 50 BDAA CC(=O)Nc1ccc(CCC(=O)N(C)C)cc1 36565712 YQUFYEOLZZPOEH-UHFFFAOYSA-N 234.299 1.666 0 50 BDAA COc1cccc(CN(C)CC(=O)O)c1F 159014831 MBLFRCYDHZESQM-UHFFFAOYSA-N 227.235 1.351 0 50 BDAA Cn1ncc(NC(=O)Oc2ccccc2)c1N 138687042 MELVIEXCSVXHQA-UHFFFAOYSA-N 232.243 1.613 0 50 BDAA O=Cc1cc(Br)c(F)cn1 224655821 ZEOKLFGIUGMHNW-UHFFFAOYSA-N 203.998 1.796 0 50 BDAA Cc1cc(C)cc(CC(=O)Nc2nncn2C)c1 613539188 UDMVRKGFUBDAMY-UHFFFAOYSA-N 244.298 1.613 0 50 BDAA O=C(NCCc1cn[nH]c1)C1CC=CC1 290564959 NRGJUPYHRJOISF-UHFFFAOYSA-N 205.261 1.035 0 50 BDAA O=C(O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)N1CCCCC1 245204258 IXKXWOPQJSDTFX-NNYUYHANSA-N 249.310 1.522 0 50 BDAA COC[C@]1(CO)CCN(C(=O)OC(C)(C)C)C1 240465845 GASSQMQAQRECGS-GFCCVEGCSA-N 245.319 1.252 0 50 BDAA COC(=O)c1cc(F)c(OC)nc1OC 602993645 LMSGYTCYBFJMNH-UHFFFAOYSA-N 215.180 1.025 0 50 BDAA CC(C)[C@@H](NC(=O)C1CC=CC1)c1ncnn1C 299782733 JKCNTGJSEWWNDL-LLVKDONJSA-N 248.330 1.595 0 50 BDAA CC(C)(C)NC(=O)NC[C@@]1(N)C[C@H]2CC[C@H]1C2 725254858 HFVCCSOJYCEPJM-KWBADKCTSA-N 239.363 1.602 0 50 BDAA COc1cc2ncc(Br)cn2n1 585138665 AYNNAKQRJCXWKD-UHFFFAOYSA-N 228.049 1.500 0 50 BDAA C=CC(=O)N(C)Cc1cc(C(C)(C)C)n[nH]1 1348060478 QAOHOSGFGVTYPS-UHFFFAOYSA-N 221.304 1.852 0 50 BDAA O=C(O)c1cnn2ccc(Br)cc12 72266009 KPAHXGSXTRKJCE-UHFFFAOYSA-N 241.044 1.795 0 50 BDAA in-vitro CC(C)(C)OC(=O)NC[C@]12CCC[C@H]1CNC2 202587826 HQFTTWPKAOKSRO-GXFFZTMASA-N 240.347 1.901 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@]2(C)C[C@@]2(C(=O)O)C1 205155403 KELWIBBVOGIPNM-NEPJUHHUSA-N 241.287 1.718 0 50 BDAA O=C(O)c1cccc(S(=O)(=O)CF)c1 165124438 KYHYTWVBMZEEHG-UHFFFAOYSA-N 218.205 1.086 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@H]2CCN[C@@H]2C1 82359724 WWVFPVXAOTXXOG-NXEZZACHSA-N 226.320 1.605 0 50 BDAA in-vitro CCOC(=O)C1=CCN(C(=O)OC(C)(C)C)C1 95933437 HOOXYTICVUYNKS-UHFFFAOYSA-N 241.287 1.727 0 50 BDAA in-vitro C[C@@H](CCN)NC(=O)c1ccc(F)s1 662550893 HSBCBYUGXRFZTF-LURJTMIESA-N 216.281 1.354 0 50 BDAA C[C@@H]1C[C@H](C(F)F)n2ncc(C(=O)O)c2N1 642882229 DXUWZTPSALSWBM-INEUFUBQSA-N 231.202 1.592 0 50 BDAA NCc1noc(-c2ccc3c(c2)CCCN3)n1 647160133 XDEMHGOPGAJNLE-UHFFFAOYSA-N 230.271 1.553 0 50 BDAA CC[C@H](SC)C(=O)Nc1nccc(C)n1 194670874 MAJWKZLMZYTSED-QMMMGPOBSA-N 225.317 1.865 0 50 BDAA C[C@@H]1CC[C@@H](N2CCN(c3ncccn3)CC2)C1 213776 GFQJDDJRQNGHJG-CHWSQXEVSA-N 246.358 1.787 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@H](O)[C@@H](F)CC1 110916257 DWZSZZQBLOQTIU-IUCAKERBSA-N 233.283 1.716 0 50 BDAA in-vitro COC(=O)C[C@@H](N)c1cccc(OC)c1 4298877 DOYKYXMRPXMHLZ-SNVBAGLBSA-N 209.245 1.258 0 50 BDAA in-vitro OC[C@H]1CCCCCN1Cc1cscn1 124803788 KDXCVLCRQICQPV-LLVKDONJSA-N 226.345 1.880 0 50 BDAA O=C(NCc1ccc2c(c1)OCO2)C1CCC1 3506431 XNIXXNUUAZVLGB-UHFFFAOYSA-N 233.267 1.832 0 50 BDAA CC[C@@H](O)CN[C@@H]1CC(C)(C)OC1(C)C 119219429 GBNGHTJSTKGMLL-NXEZZACHSA-N 215.337 1.693 0 50 BDAA COc1ccc(C)cc1N1CCNCC1 11632567 LBQDADYHTCZZCQ-UHFFFAOYSA-N 206.289 1.413 0 50 BDAA C[C@H](CC(=O)O)CC(=O)N1C[C@H](C)O[C@H](C)C1 13737161 QUPIUYNKDWUNKQ-LPEHRKFASA-N 243.303 1.123 0 50 BDAA C[C@H]1CC(=O)CCN1C(=O)OC(C)(C)C 2523058 HQMYWQCBINPHBB-QMMMGPOBSA-N 213.277 1.975 0 50 BDAA in-vitro O=C(O)[C@@H](C[C@@H]1CCCO1)C(F)(F)F 2585385 FQJZEDBSHBNUMD-NTSWFWBYSA-N 212.167 1.819 0 50 BDAA in-vitro NS(=O)(=O)c1ccc(OC(F)(F)F)cc1 2569707 RGOJCHYYBKMRLL-UHFFFAOYSA-N 241.190 1.233 0 50 BDAA in-vitro O=C(O)CC1(NC(=O)[C@H]2C[C@H]3C=C[C@H]2C3)CC1 398427024 RCXZMPIBMKACOX-GUBZILKMSA-N 235.283 1.322 0 50 BDAA C[C@H]1c2cc(C(=O)O)ccc2O[C@H]1CN 1857779911 ZINFBJNKNNVDNQ-WKEGUHRASA-N 207.229 1.208 0 50 BDAA Cc1nccc([C@H](C)NC(=O)/C=C/CN(C)C)n1 1875376059 XNRRERXFCHBRPQ-PORFMDCZSA-N 248.330 1.080 0 50 BDAA O=C(NC[C@@H]1CCCO1)C1[C@H]2[C@H]3CC[C@@H](C3)[C@H]12 247648243 PASYWQCPRQOFMP-HTFCKZLJSA-N 235.327 1.574 0 50 BDAA CC[C@H](C)N1CCN(Cc2cccnc2)CC1 19499950 ZVXYMPPYQQYSID-ZDUSSCGKSA-N 233.359 1.998 0 50 BDAA c1cnc(N2CCC[C@H](NC3CCCC3)C2)nc1 37090089 IFEAKNVBTVXGOD-ZDUSSCGKSA-N 246.358 1.978 0 50 BDAA C=CC(=O)NCc1ccc(-c2n[nH]c(C)n2)cc1 1776003574 YMHJXPABWLTTEY-UHFFFAOYSA-N 242.282 1.582 0 50 BDAA Clc1cccc(CNC2=NCCCN2)c1 252509913 YYMLZTSJUJGTAD-UHFFFAOYSA-N 223.707 1.779 0 50 BDAA CCCc1csc(NC(=O)[C@H](C)C(=O)O)n1 263562798 SWBIUROIOJKXLV-LURJTMIESA-N 242.300 1.755 0 50 BDAA O[C@@H]1[C@@H]2C[C@H]3[C@@H](C2)CN(c2nnc(C4CC4)o2)[C@H]31 329214342 KZVXKQRTSPGYKJ-LADJIXMOSA-N 247.298 1.153 0 50 BDAA CC1(C(=O)Nc2ccc(F)cc2F)CNC1 335051591 SPLYGJJHFONQFB-UHFFFAOYSA-N 226.226 1.513 0 50 BDAA C[C@H]1CN(CC[C@H]2CCCCO2)S(=O)(=O)C1 335302776 OVNAHKDECFPGLU-WDEREUQCSA-N 247.360 1.227 0 50 BDAA C/C(NC(=O)c1ccccc1)=C1\CCOC1=O 5046399 YHWZUTAYMFMWJP-LUAWRHEFSA-N 231.251 1.637 0 50 BDAA Cc1cn(S(=O)(=O)c2ccc(F)cc2)cn1 313645 SCNCOKPRYQAVDJ-UHFFFAOYSA-N 240.259 1.568 0 50 BDAA COCc1nc(-c2ccc(CCN)cc2)nn1C 2356140932 SBPFNLFVFNRIIX-UHFFFAOYSA-N 246.314 1.130 0 50 BDAA C[C@@H]1CC(OS(=O)(=O)O)C[C@@H](C)C1 2166941 NLZXYVZEEQNJLB-BQBZGAKWSA-N 208.279 1.631 0 50 BDAA CCCNC(=O)C(=O)Nc1ccccc1 2994044 ROODIZBMLPFZFH-UHFFFAOYSA-N 206.245 1.151 0 50 BDAA O=C(O)c1cnc2c(F)cc(F)cc2c1O 3677329 SUJKVJSPRDGSJX-UHFFFAOYSA-N 225.150 1.917 0 50 BDAA CC[C@@H](C(=O)O)N1Cc2ccccc2C1=O 7070005 KOISFQPSDTYGKX-JTQLQIEISA-N 219.240 1.506 0 50 BDAA in-vitro O=C(c1ccncc1F)N(CCO)C1CCC1 222121630 QJLMKZZWOBFFSI-UHFFFAOYSA-N 238.262 1.208 0 50 BDAA O=C(O)[C@H]1C[C@@H](NCc2ccccc2)C1 100449471 AEZROTIRNKHKAU-XYPYZODXSA-N 205.257 1.639 0 50 BDAA CC(C)(C)OC(=O)N1CCC[C@@H](F)[C@H](O)C1 110916246 KFDVESWNQZBTDH-RKDXNWHRSA-N 233.283 1.716 0 50 BDAA COC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1 59804053 GYBYGFMCYASWNS-NEPJUHHUSA-N 235.283 1.107 0 50 BDAA in-vitro O=c1[nH]c2cccc(C(F)(F)F)c2c(=O)o1 39274594 MRKMPLMCSFKCRQ-UHFFFAOYSA-N 231.129 1.500 0 50 BDAA in-vitro CN1C[C@@H](CCN2CC=CCC2)OC1=O 71773739 GVYIZSKRCRXNJW-SNVBAGLBSA-N 210.277 1.089 0 50 BDAA C[C@@H]1CCCCN1C(=O)COc1ncccn1 72437454 HKGSPIDETHSAKN-SNVBAGLBSA-N 235.287 1.256 0 50 BDAA C[n+]1cccc(-c2nsnc2Cl)c1 32918609 WQPPYARIYBMWQE-UHFFFAOYSA-N 212.685 1.683 0 50 BDAA CCc1nnc(CO[C@@H]2CCCc3c[nH]nc32)o1 330116862 WCOOXPWBXRNXTE-SECBINFHSA-N 248.286 1.949 0 50 BDAA C[C@H]1CC[C@@]2(CCN(Cc3cnnn3C)C2)C1 336560549 KIMFFOOIDYPXEV-WCQYABFASA-N 234.347 1.827 0 50 BDAA O=S1(=O)CCCN1c1ccccc1Cl 41258349 WQYJDNBRTFGPHS-UHFFFAOYSA-N 231.704 1.880 0 50 BDAA C[C@H]1C(=O)CN1C(=O)OCc1ccccc1 220018369 OZHQEYLUECOUMU-VIFPVBQESA-N 219.240 1.596 0 50 BDAA CCN(CC)B(N(CC)CC)N(CC)CC 195799237 KCFRGNTWICAUIP-UHFFFAOYSA-N 227.205 1.997 0 50 BDAA COCCOc1cc(Br)cnc1N 145378902 TWZMRSWMUHNYBC-UHFFFAOYSA-N 247.092 1.452 0 50 BDAA O=C(O)c1nc2cccnc2n1CC(F)(F)F 255190072 UVCLRYHHMFBDJW-UHFFFAOYSA-N 245.160 1.692 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@H]2COC[C@H]2C1 261508969 YRVZSKVYVRYIBG-RKDXNWHRSA-N 213.277 1.500 0 50 BDAA Cc1cc(C(=O)NCC[C@@H]2CCOC2)nc(C)n1 534590007 RCFOCORNPYNNOH-LLVKDONJSA-N 249.314 1.250 0 50 BDAA C=CC(=O)NCc1cccc2c1cnn2C 2325899134 QDXCDWVULURWOQ-UHFFFAOYSA-N 215.256 1.376 0 50 BDAA CCOC1CC([C@H]2NC(c3ccncc3)=NO2)C1 585138617 OMQMRIPNVPMZQA-XIVSLSHWSA-N 247.298 1.504 0 50 BDAA N=C(N)c1ccc(-c2ccc(C(=N)N)cc2)cc1 142181999 UHAGMGPUCFRHSM-UHFFFAOYSA-N 238.294 1.922 0 50 BDAA CC(C)c1cc(-c2nc(N(C)C)no2)n[nH]1 269270627 GAFJGEAXYSGGPM-UHFFFAOYSA-N 221.264 1.649 0 50 BDAA CCOC(=O)c1cnc2cc(N)ccc2c1 91692884 ILSSELQOYSUBGG-UHFFFAOYSA-N 216.240 1.994 0 50 BDAA in-vitro C[C@@H](O)[C@H]1CCN(c2cc(Cl)ncn2)C1 165945935 UHBSEOGSMYASMK-SFYZADRCSA-N 227.695 1.337 0 50 BDAA in-vitro CCOC(=O)C(=O)c1cccc(OC)c1 2245418 DWLYVLJKLZPOAW-UHFFFAOYSA-N 208.213 1.441 0 50 BDAA in-vitro Cc1ccc([C@@H](C)C(=O)Nc2cnn[nH]2)o1 935596695 QKYWFJBHLCOBJE-SSDOTTSWSA-N 220.232 1.448 0 50 BDAA C1C[C@@H](N2CCc3[nH]nc(C4CC4)c3CC2)CO1 1857709773 QRMNJJUUSWPTPE-LLVKDONJSA-N 247.342 1.477 0 50 BDAA OC[C@H]1CCC[C@@H](n2ccnc2-c2cnc[nH]2)C1 1857729045 SEHWUDNDDJMXEU-WDEREUQCSA-N 246.314 1.997 0 50 BDAA Cc1ccc2c(c1)sc(=N)n2CCO 5033671 ZYEGBHHNJNZJHT-UHFFFAOYSA-N 208.286 1.483 0 50 BDAA CC(C)(C)OC(=O)N1OCC[C@H]1C(=O)O 149512913 FQNQHKBAZFREIU-LURJTMIESA-N 217.221 1.012 0 50 BDAA in-vitro CS[C@@H](C)CNC(=O)CC1CCNCC1 122324872 BTAOYBTWDGRBMO-VIFPVBQESA-N 230.377 1.244 0 50 BDAA COC(=O)c1cccc2c(=O)cc[nH]c12 35940164 VNLGUOZXFZJECD-UHFFFAOYSA-N 203.197 1.315 0 50 BDAA in-vitro NC1=NN(Cc2cccc3ccccc23)C(=O)C1 19891221 DBYDZADEAMAUNV-UHFFFAOYSA-N 239.278 1.844 0 50 BDAA O=c1nc(S)[nH]nc1-c1ccccc1 12377770 WAQGGKJKDGJEEA-UHFFFAOYSA-N 205.242 1.121 0 50 BDAA in-vitro CC1(N)CCN(C(=O)OC(C)(C)C)CC1 14984313 DMBKWEHXTOCLTC-UHFFFAOYSA-N 214.309 1.735 0 50 BDAA in-vitro CCOC(=O)CCN1C[C@@H](C)O[C@H](C)C1 19899070 PQHKGZQMAHHJTD-NXEZZACHSA-N 215.293 1.049 0 50 BDAA in-vitro Brc1nn2ccnc2s1 36912362 JFHCFWOCRFEOAG-UHFFFAOYSA-N 204.052 1.553 0 50 BDAA in-vitro CC[C@@H](O)CN1C(=O)C[C@@](C)(CC(C)C)C1=O 156853204 LQRHWZILVBKDAZ-ZWNOBZJWSA-N 241.331 1.569 0 50 BDAA CN(C)CC1(NC(=O)c2cncc(O)c2)CCC1 286098861 WPMAMJWXAWAGEP-UHFFFAOYSA-N 249.314 1.001 0 50 BDAA N[C@@H](CC[C@@H]1CCOC1)c1cccnc1 238568466 BKKVZXYNKXDYFM-PWSUYJOCSA-N 206.289 1.898 0 50 BDAA COc1ccc(C(=O)NC2CCN(C)CC2)cc1 39081 QINQLOVXHARUIJ-UHFFFAOYSA-N 248.326 1.519 0 50 BDAA CNC1CCC2(CC1)OCC(C)(C)CO2 403293 AGIWCGXGVSTDQF-UHFFFAOYSA-N 213.321 1.918 0 50 BDAA in-vitro COc1ccccc1C(=O)n1cc(C)cn1 1054545 BLPMHBJBIMSIPR-UHFFFAOYSA-N 216.240 1.889 0 50 BDAA Cc1oc(C(C)(C)C)cc1C(=O)NCCO 2061547 KDMYZZMHLZSQHV-UHFFFAOYSA-N 225.288 1.608 0 50 BDAA CC(C)N1[C@H](C)C[C@H](O)N1C(=O)c1ccccc1 4018052 XSNLKFLESZIFBM-YPMHNXCESA-N 248.326 1.865 0 50 BDAA O=C(O)[C@@H]1C[C@@H](Cc2ccccc2Cl)CN1 4241323 QZSBJCALHMABRX-KCJUWKMLSA-N 239.702 1.945 0 50 BDAA COC(=O)C[C@@H](N)c1ccc(OC)c(OC)c1 4219112 DPDHEFCLHFWWJB-SECBINFHSA-N 239.271 1.267 0 50 BDAA CC(C)n1cnc(C(=O)OC[C@H]2CCOC2)c1 225840355 HBXLADXKPZUWMC-JTQLQIEISA-N 238.287 1.657 0 50 BDAA COCC1(CNc2ccc(C(N)=O)cn2)CCC1 310816287 JBPJZYBHTTZCDR-UHFFFAOYSA-N 249.314 1.409 0 50 BDAA c1cc(-c2ccn[nH]2)cc(-n2cnnc2)c1 67855570 ONQDUZICYLKOFC-UHFFFAOYSA-N 211.228 1.657 0 50 BDAA COC(=O)c1ccc(C(F)(F)F)nc1N 113176220 QSRQWZWACNVZFK-UHFFFAOYSA-N 220.150 1.469 0 50 BDAA Cc1cc(F)c(Cl)cc1S(N)(=O)=O 67794469 ZWFODENXNYLGEH-UHFFFAOYSA-N 223.656 1.435 0 50 BDAA C[C@H](Cc1ccccn1)N(C)Cc1ncc[nH]1 65429750 KFNOHILNHWFVBG-LLVKDONJSA-N 230.315 1.868 0 50 BDAA CCOC(=O)c1cnc2ccccc2n1 120324 HZMKSGSOBKQGJX-UHFFFAOYSA-N 202.213 1.807 0 50 BDAA biogenic CCOC(=O)[C@@H](C(N)=O)c1ccc(Cl)cc1 71773266 PEPKAYSDTLHIRT-SECBINFHSA-N 241.674 1.472 0 50 BDAA CN(C)c1noc([C@@H]2CCn3ccnc3C2)n1 329759469 OXUDWSCHLMLDJN-MRVPVSSYSA-N 233.275 1.062 0 50 BDAA COc1cccc(CCCNC(=O)[C@H](C)N)c1 158184983 YIYAWNDTPZKRJG-JTQLQIEISA-N 236.315 1.091 0 50 BDAA CO[C@H](C(=O)Nc1cc(C)nn1C)C1CC1 331888150 LYSDYELVRDRAPQ-JTQLQIEISA-N 223.276 1.092 0 50 BDAA Cc1cc(C(F)(F)F)c(CN)c(=O)[nH]1 44248932 WQHDTHDJPDGYLZ-UHFFFAOYSA-N 206.167 1.161 0 50 BDAA C[C@@H]1CCCN(c2cncc(C(N)=O)n2)CC1 80786966 VRJPAFJYLBKOEQ-SECBINFHSA-N 234.303 1.202 0 50 BDAA COc1cc(OC)c(F)c(C(=O)O)c1F 90527800 AHKXIHJVTQDRJR-UHFFFAOYSA-N 218.155 1.680 0 50 BDAA COc1ccc2c(c1)OC(C)(C)[C@H](N)C2 95918224 ZHRSTDAYULTBQD-LLVKDONJSA-N 207.273 1.736 0 50 BDAA COC(=O)c1cccc(-n2cc(C)cn2)c1 2325820684 GAGILZVPDKNRQO-UHFFFAOYSA-N 216.240 1.967 0 50 BDAA CC(=O)N1CCC[C@H](Nc2ncc(F)cn2)C1 534660399 YGVXLWAIVVNHLZ-JTQLQIEISA-N 238.266 1.039 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H](C(=O)O)CCC1=O 212806274 XGHAAKHJLWVLJB-SSDOTTSWSA-N 243.259 1.245 0 50 BDAA CC(=O)OC[C@@]12C[C@@H]3C[C@@H](C[C@@](O)(C3)C1)C2 384222855 TVHARAGBLXWMGF-FNFFVJSTSA-N 224.300 1.881 0 50 BDAA C[C@@H]1CCC(=O)C[C@@H]1n1ccc(=O)cc1 725361472 NHUWTIJPGYOEGK-SKDRFNHKSA-N 205.257 1.779 0 50 BDAA COC(C)(C)C[C@@H](C)NCc1csc(N)n1 584885707 CVRUVDMHKJOLIJ-MRVPVSSYSA-N 243.376 2.019 0 50 BDAA CCCCc1ncncc1C(=O)OCC 675063888 RXOHKBRAVCWCRK-UHFFFAOYSA-N 208.261 1.996 0 50 BDAA CCc1cc(C)nc(NC[C@H](O)c2cnc[nH]2)n1 1339814499 CGUGZLRVMZQDJW-NSHDSACASA-N 247.302 1.216 0 50 BDAA O=C(Nc1cn2ccccc2n1)C(F)(F)F 75302309 UUNDTHNXCSUIRY-UHFFFAOYSA-N 229.161 1.835 0 50 BDAA in-vitro Nc1nc2ccc(C(F)(F)F)cn2n1 91692715 RDULWESFCXHXAI-UHFFFAOYSA-N 202.139 1.330 0 50 BDAA in-vitro NC(=O)NC1(Cc2cccc(F)c2)CCC1 274775520 MTBVPRJHGJKIQZ-UHFFFAOYSA-N 222.263 1.959 0 50 BDAA CN(c1cnc(C#N)cn1)C1CC(C)(C)C1 395528793 RPWZVFPKRYZWDZ-UHFFFAOYSA-N 216.288 1.973 0 50 BDAA CSC(C)(C)CNC1CCN(C=O)CC1 170088901 BWEULSSMSCNKIX-UHFFFAOYSA-N 230.377 1.338 0 50 BDAA Cc1nccc(N2CC[C@@H](C)O[C@@H](C)C2)n1 664471023 JVROMXQIWUBFGH-ZJUUUORDSA-N 221.304 1.789 0 50 BDAA CC(C)(C)[C@H](CO)NC(=O)c1cc(Cl)c[nH]1 278841484 QWKNHPLXQLKVRB-VIFPVBQESA-N 244.722 1.805 0 50 BDAA O=C(NCCCn1cccn1)OCC1CC1 170599260 HKFFNFQEPQYTSX-UHFFFAOYSA-N 223.276 1.409 0 50 BDAA Cc1cc(=O)c(OCc2ccon2)co1 170602018 OSLJKTHJEQWFAC-UHFFFAOYSA-N 207.185 1.515 0 50 BDAA COCC1(NC(=O)C2CC2)CC(F)(F)C1 1875287736 XTHGCEFZSUZTQT-UHFFFAOYSA-N 219.231 1.327 0 50 BDAA Cc1ccc(NC(=O)/C=C/C(=O)O)c(C)c1 53895 YJSWFYKQDVWJSU-AATRIKPKSA-N 219.240 1.883 0 50 BDAA N[C@H]1CCCCCC[C@H]1C(=O)NC1CC1 150688110 AEUXIDISODZGBX-MNOVXSKESA-N 210.321 1.563 0 50 BDAA CC[C@@H](C)CC(=O)NS(=O)(=O)C1(C)CC1 806031613 MRLDVSRCIJOSBQ-MRVPVSSYSA-N 233.333 1.421 0 50 BDAA CC(C)C[N@]1C[C@@H]1C(=O)N1CCCCC1 1857741685 MBTGLWRCIRODRD-BXUZGUMPSA-N 210.321 1.339 0 50 BDAA O=C1CCN(Cc2ccccc2)CCN1 77600 DKNOPZCYIDBMNY-UHFFFAOYSA-N 204.273 1.009 0 50 BDAA in-vitro COC(=O)c1cnn2cccc(OC)c12 203923391 SIOZVZQQDOXJJO-UHFFFAOYSA-N 206.201 1.130 0 50 BDAA N[C@H](Cc1ccc2ccccc2n1)C(=O)O 2244321 CRSSRGSNAKKNNI-SNVBAGLBSA-N 216.240 1.189 0 50 BDAA in-vitro Cn1cnc(C(=O)N2C[C@H]3CCC[C@@H]32)c1 334434383 NTQDODUKZPQFKQ-SCZZXKLOSA-N 205.261 1.045 0 50 BDAA COC(=O)[C@H]1C(=O)Nc2cc(Cl)ccc21 12650329 NGAGPYJGVOEMCK-MRVPVSSYSA-N 225.631 1.549 0 50 BDAA in-vitro O=Cc1cnc(NCc2ccccc2)nc1 15418247 LYCVAJMGIHAWPH-UHFFFAOYSA-N 213.240 1.901 0 50 BDAA in-vitro O=C(c1cncc(Cl)n1)N1CCCC1 19092924 PTLWXHNMPCCMKS-UHFFFAOYSA-N 211.652 1.366 0 50 BDAA in-vitro CN(C)C/C=C/C(=O)N1Cc2ccccc2C1 265681795 JXWQMSHBUCTKTN-VMPITWQZSA-N 230.311 1.647 0 50 BDAA O=C1[C@H]2CC=CC[C@H]2C(=O)N1c1ccccc1O 18246911 YFCCIKUNDGIYGL-AOOOYVTPSA-N 243.262 1.848 0 50 BDAA Cc1cc(CC(=O)NOCc2cccnc2)on1 845854181 DRSNTDAWFREVSE-UHFFFAOYSA-N 247.254 1.169 0 50 BDAA C=CC(=O)N1CCO[C@@H](c2cccc(OC)c2)C1 848979513 PPUSHGYFHNSACI-CYBMUJFWSA-N 247.294 1.781 0 50 BDAA O=C(O)c1cccn([C@@H]2CCSC2)c1=O 1857782993 HUSSZAQADOWDRH-SSDOTTSWSA-N 225.269 1.225 0 50 BDAA Cc1nc([C@H]2CCCCN2Cc2ccon2)n[nH]1 408473334 QEYRRONKGSWFRK-LLVKDONJSA-N 247.302 1.828 0 50 BDAA COc1ncccc1-c1ncc2c(ncn2C)n1 2100555028 KHXCZRSFPZTCJF-UHFFFAOYSA-N 241.254 1.434 0 50 BDAA O=C(O[C@@H]1CCN(c2ccccn2)C1)C1CC1 2325784058 XQRPCDUTIVLNFX-LLVKDONJSA-N 232.283 1.614 0 50 BDAA O=C(CO)Nc1ccc2n[nH]cc2c1Cl 2325861571 UDTPXVMVPZRBKH-UHFFFAOYSA-N 225.635 1.147 0 50 BDAA CC1=CC[C@H]([C@@]2(C)CCC(=O)O2)C[C@H]1O 2332925078 UNIPZVVERHJIFN-HOSYDEDBSA-N 210.273 1.799 0 50 BDAA O=C(O)[C@H]1CCCN1C(=O)Nc1ccccc1 32134 ZEEAHHXBZHTCOI-SNVBAGLBSA-N 234.255 1.768 0 50 BDAA CN(C)c1ccc(C(=S)N2CCNCC2)cc1 302349 MICJKRACZAEWCS-UHFFFAOYSA-N 249.383 1.333 0 50 BDAA O=C(NCCC1=CCCCC1)c1nc[nH]n1 303782 ZTURNRVYIVYHGL-UHFFFAOYSA-N 220.276 1.425 0 50 BDAA CCOC(=O)c1nn(C)cc1Br 380114 FHZDKUWSOFBDJO-UHFFFAOYSA-N 233.065 1.359 0 50 BDAA CCn1cc(C(=O)O)c(=O)c2c(C)nc(C)nc21 392069 BEKJAQOJVTVZMG-UHFFFAOYSA-N 247.254 1.126 0 50 BDAA COc1cc2c(cc1-c1cc(O)ncn1)OCO2 2356165019 PDSURZXSDXUCKV-UHFFFAOYSA-N 246.222 1.587 0 50 BDAA C[C@@H]1CN(C)[C@H](C)C[C@@H]1n1nc(O)cc1N 3882288 KERAHEXBXSFFAC-HLTSFMKQSA-N 224.308 1.072 0 50 BDAA Cc1ccccc1NC(=S)NCCN(C)C 4550175 YAMGKYQFZIXRRD-UHFFFAOYSA-N 237.372 1.843 0 50 BDAA COC(=O)c1cccc(NC(C)=O)c1C 6455943 ZWPVMENHJDYQOO-UHFFFAOYSA-N 207.229 1.740 0 50 BDAA COCCCNc1ccc(Cl)nn1 8048317 CPBNDYWWQHHHFQ-UHFFFAOYSA-N 201.657 1.578 0 50 BDAA in-vitro O=C(O)c1cnccc1NC(=O)C(F)(F)F 306848343 LMOSSOQKNLHVNH-UHFFFAOYSA-N 234.133 1.281 0 50 BDAA COc1ccc2c(N)c(C(=O)O)cnc2c1 53994640 COYQVZZYUHGIQE-UHFFFAOYSA-N 218.212 1.524 0 50 BDAA biogenic Cc1cccnc1CNC(=O)[C@@H]1CCCN1C 104926826 DYZSNMGUXUCMMN-LBPRGKRZSA-N 233.315 1.100 0 50 BDAA Cc1ccccc1NC(=O)C1=NCCCN1 170621777 FSRUINAWTIBQLK-UHFFFAOYSA-N 217.272 1.325 0 50 BDAA COc1ccc(OCCn2ccnc2)cc1 433278 DIPAJZPYPXKOFG-UHFFFAOYSA-N 218.256 1.971 0 50 BDAA C[C@@H]1CNCCN1C(=O)/C=C/c1ccccc1F 125262020 JYEQFNVUZGUDIU-XUIVZRPNSA-N 248.301 1.659 0 50 BDAA CC1(C(=O)Nc2cncc(F)c2)COC1 280989192 AKEXVEFOAFJRGY-UHFFFAOYSA-N 210.208 1.196 0 50 BDAA CCS[C@@H]1CC[C@@H](N(C)C(=O)CCCN)C1 236881631 BHIQIJVMILVXAA-GHMZBOCLSA-N 244.404 1.858 0 50 BDAA Cc1n[nH]cc1CN1CCOC[C@H]1c1ccco1 378340895 IYTBTOSMNJVJMA-LBPRGKRZSA-N 247.298 1.885 0 50 BDAA Cc1ocnc1C(=O)N[C@@H]1CCCC[C@H]1F 335213900 PGMJRKXLUTZIMZ-RKDXNWHRSA-N 226.251 1.994 0 50 BDAA COC(=O)c1ccccc1N1CCN(C)CC1 44199581 CCGKFTBYGATDLZ-UHFFFAOYSA-N 234.299 1.225 0 50 BDAA COc1ccc(COn2ccccc2=O)cc1 45069167 WJJRCAXDNHWHRM-UHFFFAOYSA-N 231.251 1.486 0 50 BDAA c1ccc(-c2noc([C@H]3CNCCO3)n2)cc1 43705204 DZVIQWMODHUUFR-SNVBAGLBSA-N 231.255 1.398 0 50 BDAA Cc1cnn([C@H](C)CNC(=O)c2cc[nH]c2C)c1 534652977 HRMZJXWCABMPKZ-SNVBAGLBSA-N 246.314 1.819 0 50 BDAA CCc1cn(Cc2nc([C@H](C)OC)no2)cn1 1459266083 ZREKGJPMGLUPPC-QMMMGPOBSA-N 236.275 1.584 0 50 BDAA COC(=O)c1cc(N)c(OC)cc1Cl 75625709 BJHAUZLITYUGGF-UHFFFAOYSA-N 215.636 1.717 0 50 BDAA in-vitro Cc1nc(S[C@H]2CCOC2)nc(O)c1C 408468838 OHHWNEFULHUJKD-QMMMGPOBSA-N 226.301 1.680 0 50 BDAA CCOC(=O)c1cnc(O)nc1C(F)F 1772718065 KPJYIARQZPFQSN-UHFFFAOYSA-N 218.159 1.297 0 50 BDAA Cc1cc(C)nc(NC2(C(N)=O)CCCC2)n1 1704347812 HBHBTQAGONCLBT-UHFFFAOYSA-N 234.303 1.303 0 50 BDAA Nc1nnc(COc2ccccc2)s1 322774 CLQBSPRBHILXIC-UHFFFAOYSA-N 207.258 1.699 0 50 BDAA in-vitro CC(C)[C@@H]1COC(C2=N[C@H](C(C)C)CO2)=N1 222812882 ZSZOYMBXNYZPFL-UWVGGRQHSA-N 224.304 1.893 0 50 BDAA Nc1ncn(Cc2cccc(Cl)c2)n1 2558432 CNQNEIWBVLGIEA-UHFFFAOYSA-N 208.652 1.562 0 50 BDAA in-vitro Cc1noc(C)c1C[C@@H](C)NC(=O)NC(C)C 121617563 HLDNVJLGTLUBMD-MRVPVSSYSA-N 239.319 1.930 0 50 BDAA Cc1ncsc1CNC(=O)[C@]1(C)C[C@H]1F 335121332 LHXMDPIISRJHQZ-PSASIEDQSA-N 228.292 1.816 0 50 BDAA CC(F)(F)CC(=O)N1CCC[C@H]1CO 335593584 HBGKMJYCSFXKLL-ZETCQYMHSA-N 207.220 1.015 0 50 BDAA NS(=O)(=O)c1ccc(C(F)(F)F)s1 142486161 OTQTZMHBUKBMEV-UHFFFAOYSA-N 231.220 1.414 0 50 BDAA in-vitro CC1(C)CNC(=O)c2c(C(=O)O)coc2C1 584880223 LYXVYRMRZCHSSF-UHFFFAOYSA-N 223.228 1.290 0 50 BDAA in-vitro CSC1=N[S@@](=O)c2ccccc2N1 5211214 OMFVVTMJSCAISZ-CYBMUJFWSA-N 212.299 1.854 0 50 BDAA Oc1ccccc1C1=NO[C@@](O)(C(F)F)C1 13121718 ZZOQCZPOSYUYQZ-SNVBAGLBSA-N 229.182 1.470 0 50 BDAA CN1CCN(Cc2c[nH]c3ccccc23)CC1 19536799 YLWXBMKGZWALKM-UHFFFAOYSA-N 229.327 1.915 0 50 BDAA C[C@@H]1SCCN(C(=O)CCCN)[C@H]1C 157708659 SRARLJLXORQYSQ-IUCAKERBSA-N 216.350 1.078 0 50 BDAA Nc1ccccc1C(=O)NC1CCCC1 1063461 PHVOXPMLASKJCQ-UHFFFAOYSA-N 204.273 1.941 0 50 BDAA in-vitro COc1ccc([C@H](N)C(=O)O)c2ccccc12 4202362 GJOJMRIHNOFQBJ-LBPRGKRZSA-N 231.251 1.933 0 50 BDAA in-vitro O=C(Nc1cnc2n1CCOCC2)c1ccco1 1875308797 XWRLQPJLIMLWFE-UHFFFAOYSA-N 247.254 1.301 0 50 BDAA C[C@@H](NC(=O)[C@H](C)C1CC1)c1nn(C)cc1O 1304545293 QKVVCCOUFOKFJB-HTQZYQBOSA-N 237.303 1.349 0 50 BDAA CCNc1ccnc(N2CCN(C(C)C)CC2)n1 65409055 OVQSLRREOFLZIU-UHFFFAOYSA-N 249.362 1.439 0 50 BDAA COCC(=O)N1CC(C)(C)c2ccccc21 675112880 AAJUXXSETFAKGO-UHFFFAOYSA-N 219.284 1.957 0 50 BDAA N=C1SCCN1CC(=O)c1ccccc1 190006 BWBNCWBMASOYQZ-UHFFFAOYSA-N 220.297 1.853 0 50 BDAA CCN(c1ccccc1)c1ncnc(N)n1 4737051 OIFLHARKGCWBOH-UHFFFAOYSA-N 215.260 1.612 0 50 BDAA CCC1=N[C@H](CO)[C@H](c2ccccc2)O1 4787658 GZOYBTRDWOUZTG-PWSUYJOCSA-N 205.257 1.927 0 50 BDAA N[C@@]12C[C@H]3C[C@@H](C1)C[C@](CC(=O)O)(C3)C2 100245487 YNPWECOFXFMAHU-VSKBNFNDSA-N 209.289 1.759 0 50 BDAA COC(=O)c1cc(Cl)c(N)cc1F 215184629 BSTAJMFFTCQFBN-UHFFFAOYSA-N 203.600 1.848 0 50 BDAA COC(=O)[C@H]1CCC(=O)N(Cc2ccccc2)C1 38418503 JIANYAQFNMZKHH-LBPRGKRZSA-N 247.294 1.598 0 50 BDAA CC1(C)OC(=O)N(c2cccnc2)[C@@]1(C)O 62835 LLCPNZYFFOFVIT-NSHDSACASA-N 222.244 1.525 0 50 BDAA Cc1nc2c(c(N)nn2C)c(C)c1Cl 1430839 QBFNOAJVOLFBAF-UHFFFAOYSA-N 210.668 1.821 0 50 BDAA COC(=O)C[C@H](C)NC(=O)OC(C)(C)C 4202785 SUHJJLDEYCLBFT-ZETCQYMHSA-N 217.265 1.463 0 50 BDAA in-vitro CC(C)(C)C(=O)Nc1ncccc1CCCO 39961287 BOUXWOSMCLMMEB-UHFFFAOYSA-N 236.315 1.991 0 50 BDAA COc1cccc(/C=C/C(N)=O)c1OC 33433066 CEQCVKBORCDZAY-VOTSOKGWSA-N 207.229 1.202 0 50 BDAA Fc1ccccc1[C@@H]1NCC[C@@H]2N=CN[C@H]21 216227148 CUGLGYBRHHCWRK-SDDRHHMPSA-N 219.263 1.229 0 50 BDAA Cc1cc(N[C@H](C)c2cnn(C)c2C)nc(N)n1 32547710 YFVQUEHDOAZBHB-MRVPVSSYSA-N 246.318 1.582 0 50 BDAA C[C@@H](N[C@H]1C[C@@H]2C[C@@H]2C1)c1ccc(O)nn1 333355075 BWNXFHMBVUZPGW-DOLQZWNJSA-N 219.288 1.631 0 50 BDAA Cc1ccc2c(c1Br)NC(=O)C2=O 131547961 DHJTTXFAQSTPSK-UHFFFAOYSA-N 240.056 1.892 0 50 BDAA C[C@@H]1CN(Cc2ccc(F)cn2)CCC1=O 282701261 AVNALQDOJCDHHY-SECBINFHSA-N 222.263 1.632 0 50 BDAA O=C(NCc1nccs1)c1cc(F)c[nH]1 336509191 CTEOPXBQBAZHQQ-UHFFFAOYSA-N 225.248 1.540 0 50 BDAA CC(=O)OCc1c(C)n(O)c2ccccc2[n+]1=O 196391030 HZOYBIGRNALUEN-UHFFFAOYSA-N 249.246 1.165 0 50 BDAA CC[C@@H]1C[C@@]1(NC(=O)OC(C)(C)C)C(=O)O 139841196 QUJJZDFGKLKCJR-HQJQHLMTSA-N 229.276 1.764 0 50 BDAA CCN(C)C(=O)NCc1cc(C(=O)O)co1 287452704 IFAIPNVWYUKUKC-UHFFFAOYSA-N 226.232 1.139 0 50 BDAA CNCc1nnc(SCCCCCF)n1C 426541552 RVDYJEVELSYBIF-UHFFFAOYSA-N 246.355 1.766 0 50 BDAA CN(C)c1cccc(-c2nc(N(C)C)n(C)n2)c1 426421083 GWNIYWHUCUQNKO-UHFFFAOYSA-N 245.330 1.614 0 50 BDAA O=C(O)c1cc(-n2ccnn2)ccc1F 146325187 HAJKUXLKMPOBBR-UHFFFAOYSA-N 207.164 1.105 0 50 BDAA CC(C)n1cccc1C(=O)NCC(=O)C1CC1 180792949 AVWWOKZZPOXGFB-UHFFFAOYSA-N 234.299 1.778 0 50 BDAA O=C1[C@@H]2[C@@H]3C(=O)[C@H]4[C@H]5[C@H]3[C@H]2[C@@H]2[C@@H]5[C@@H]3[C@H](C=C[C@H]34)[C@@H]12 247716983 OAKLDALJSOSMRF-TZBPQMNVSA-N 238.286 1.170 0 50 BDAA C[C@H](C(=O)O)N1CCO[C@](C)(c2ccccc2)C1 299752957 WEBNQLFGAJNWOP-RISCZKNCSA-N 249.310 1.707 0 50 BDAA Cn1cnc2cnc(-c3cncc(O)c3)nc21 1236575273 KTGSPARHRGXKTJ-UHFFFAOYSA-N 227.227 1.131 0 50 BDAA CC(C)Cc1nc(Cn2ccnc2CO)no1 2325879841 JMPIMLPYCHHFIG-UHFFFAOYSA-N 236.275 1.005 0 50 BDAA CCOc1ccnc(Cl)c1C(=O)OC 263623193 FMXFUGFBUWZLJF-UHFFFAOYSA-N 215.636 1.920 0 50 BDAA CCCOc1cncc(NC(=O)[C@H](C)N)c1 638583739 MSZQJMBYXKYDIZ-QMMMGPOBSA-N 223.276 1.156 0 50 BDAA Cc1n[nH]cc1CN(C)c1ncc(Cl)cn1 631322998 TVQGIQPEPAKKNS-UHFFFAOYSA-N 237.694 1.798 0 50 BDAA NC(=O)C1(N[C@@H]2CCCOC2)CCCCCC1 670444426 JXBSNVOCRXYLEF-LLVKDONJSA-N 240.347 1.333 0 50 BDAA COc1ccc2c(c1)OC[C@H]([C@H](C)N)C2 675064375 YTYHFNQQGAZMDP-WCBMZHEXSA-N 207.273 1.594 0 50 BDAA CC(C)C[C@H](C)CC(=O)NCc1nc(=O)o[nH]1 1336476363 WWYKMFDVOQIEPG-QMMMGPOBSA-N 241.291 1.051 0 50 BDAA CC(C)(F)C(=O)c1ncc(CO)s1 757121342 AENIHNGDHINITK-UHFFFAOYSA-N 203.238 1.566 0 50 BDAA Cc1cc(N)ccc1N1CCC(O)CC1 57381060 DJVKAFVFLKBXKO-UHFFFAOYSA-N 206.289 1.538 0 50 BDAA in-vitro CC(C)(C)OC(=O)NC[C@@H]1CCC[C@H]1N 57219285 GTBJUDHXQLLKID-DTWKUNHWSA-N 214.309 1.639 0 50 BDAA in-vitro CC(C)(C)[C@H](N)C1(O)CC(CF)(CF)C1 958527521 BMOKYOKOCUYYJN-QMMMGPOBSA-N 221.291 1.810 0 50 BDAA C[C@]1(NC(=O)c2ccncn2)CCO[C@H]1C1CC1 275020735 IIDQSPPUBCPXNF-AAEUAGOBSA-N 247.298 1.164 0 50 BDAA CC1(C)COB(B2OCC(C)(C)CO2)OC1 169743220 MDNDJMCSXOXBFZ-UHFFFAOYSA-N 225.890 1.187 0 50 BDAA in-vitro COc1ccc(C(=O)Nc2cn[nH]n2)cc1 170183672 DWGDAAGCNRZOTR-UHFFFAOYSA-N 218.216 1.066 0 50 BDAA C[C@H]1CC[C@H](Cn2nnc3ccccc3c2=O)O1 190613786 FFLVHLKATOWRBG-VHSXEESVSA-N 245.282 1.359 0 50 BDAA Cc1cc(C(=O)N[C@@H](C)c2cnccn2)ns1 585129892 ATUSSAJOWYEIGA-QMMMGPOBSA-N 248.311 1.733 0 50 BDAA CCC[C@H](C)C(=O)N1CCOC[C@]12CCOC2 194439743 QYQLOSLUXFVAOM-WCQYABFASA-N 241.331 1.441 0 50 BDAA O=C(NOc1ccccc1)[C@@H]1CCCO1 773466943 MQHPBORCOJAUNZ-JTQLQIEISA-N 207.229 1.276 0 50 BDAA CCOc1cccc(C=O)c1OCC(=O)O 5906973 YPPIUPDVZUCYEI-UHFFFAOYSA-N 224.212 1.361 0 50 BDAA in-vitro Cc1nc(O)c2c(C)c(C(=O)O)sc2n1 9066272 PNKDOXHMMQRMAG-UHFFFAOYSA-N 224.241 1.712 0 50 BDAA in-vitro O=C(O)CCN1CCC(Cc2cccnc2)CC1 262282518 XIZHHHJIDKXHFM-UHFFFAOYSA-N 248.326 1.811 0 50 BDAA OCCCN1CCN(c2cccs2)CC1 121452461 XEXZFJUCLIWBBF-UHFFFAOYSA-N 226.345 1.253 0 50 BDAA Cc1cnnc(N(C)CCCn2cccn2)c1C 1857675242 PBOIECZHUKXANV-UHFFFAOYSA-N 245.330 1.816 0 50 BDAA Cc1ccc([C@H](C)NC(=O)c2nonc2C)cn1 1857683084 BLFKWHVORVVPPQ-QMMMGPOBSA-N 246.270 1.572 0 50 BDAA CCCCOC(=O)N[C@]1(C)CCS(=O)(=O)C1 5035116 HQUHMNLLYBTDHQ-SNVBAGLBSA-N 249.332 1.090 0 50 BDAA O=C(O)[C@@H]1CCCN1CCc1ccccc1 5022958 YUXNBRQJYQYUSR-LBPRGKRZSA-N 219.284 1.778 0 50 BDAA Cn1ccc(C(=O)Nc2ccccc2F)n1 11695575 ZSTWLVYAGSVUIW-UHFFFAOYSA-N 219.219 1.812 0 50 BDAA O[C@@H](Cc1ccccc1)C1CCNCC1 19088761 QLQFYCNTRVMVIU-ZDUSSCGKSA-N 205.301 1.590 0 50 BDAA Cc1cccc(OCCN2CCNCC2)c1C 19369890 QZVBGJIITAQIIU-UHFFFAOYSA-N 234.343 1.587 0 50 BDAA O=C(O)CCNC(=O)c1cc2ccccc2[nH]1 19843564 PTQHKWPEDMLEOW-UHFFFAOYSA-N 232.239 1.372 0 50 BDAA O=C(N[C@H]1C[C@@H](O)C1)OCc1ccccc1 100135489 BCFMGQOQYWGLIL-XYPYZODXSA-N 221.256 1.436 0 50 BDAA c1cn([C@@H]2CCNC2)c(-c2cnsc2)n1 1875248377 NLKZIBVLXFSDHN-SECBINFHSA-N 220.301 1.541 0 50 BDAA Cn1ccc(-c2cccc(C(=O)O)c2)n1 12370655 NQPMBEUYTBLTAG-UHFFFAOYSA-N 202.213 1.785 0 50 BDAA in-vitro CC(C)c1noc(=O)n1Cc1ccccn1 1875391574 DCLQOGJUJNIIEF-UHFFFAOYSA-N 219.244 1.403 0 50 BDAA N[C@@H]1CCc2cc(-c3cc[nH]n3)ccc2C1 899319720 NXBUQRCSXHEAJE-GFCCVEGCSA-N 213.284 1.893 0 50 BDAA Cc1ocnc1C(=O)NCc1cc(C2CC2)[nH]n1 20858621 YAYVAKUNCIVLTP-UHFFFAOYSA-N 246.270 1.514 0 50 BDAA CCCOC[C@@H]1CCN(C(=O)CSC)C1 584894655 VOCFSKPEZYOIHI-SNVBAGLBSA-N 231.361 1.625 0 50 BDAA Cc1cnccc1CCN[C@@H]1CO[C@@H](C)[C@@H]1C 405692988 DWZMTVBMIJZWLS-SGMGOOAPSA-N 234.343 1.946 0 50 BDAA Cc1sc2nc3n(c(=O)c2c1C)NC(=O)CC3 210038 XQOOUBGYHBVJRO-UHFFFAOYSA-N 249.295 1.091 0 50 BDAA Cc1ccc2c(C[C@@H](N)C(=O)O)c[nH]c2c1 391781 GDMRVYIFGPMUCG-SNVBAGLBSA-N 218.256 1.431 0 50 BDAA in-vitro CSc1nc(C)cc(SC(=N)N)n1 393729 XDIOYBXFRRUSHZ-UHFFFAOYSA-N 214.319 1.492 0 50 BDAA [O-][n+]1c2c([n+]([O-])c3ccccc31)CCCCC2 1872250 ZAXOLBARZSUKTN-UHFFFAOYSA-N 230.267 1.376 0 50 BDAA N[C@H](C(=O)O)c1ccc(F)c(Br)c1 2582470 MDZOSIXTARMDBU-ZETCQYMHSA-N 248.051 1.673 0 50 BDAA O=C(O)CCCNC(=O)COc1ccccc1 2967846 IKHSNXWZOWZOBC-UHFFFAOYSA-N 237.255 1.046 0 50 BDAA COC(=O)[C@@H]1CCCN1C(=O)c1ccccc1 3612684 GRUFYHVNHYLZEX-NSHDSACASA-N 233.267 1.464 0 50 BDAA CC(C)Oc1cccc(C(=O)NCCO)c1 6697072 BGADNCUDBWEGLJ-UHFFFAOYSA-N 223.272 1.196 0 50 BDAA c1cc(-c2nnc3n2CCCS3)ccn1 10312575 KFOSVNKPFQUSMU-UHFFFAOYSA-N 218.285 1.836 0 50 BDAA CCOC(=O)[C@@H](C)[C@@H](C)NC(=O)NC(C)C 225741555 GXNLHUITWSSTIZ-DTWKUNHWSA-N 230.308 1.282 0 50 BDAA Cn1cnc(CNCc2ccccn2)c1 308930937 RHOBRYDTKOOJJO-UHFFFAOYSA-N 202.261 1.105 0 50 BDAA COc1cc(N2CC[C@H](N)[C@H](F)C2)ccc1N 114003118 CVDXHDWVHRKADF-ZJUUUORDSA-N 239.294 1.153 0 50 BDAA CCOC(=O)C1=C(S)CCC2(C1)OCCO2 117338580 PYUWFXMEEAINCM-UHFFFAOYSA-N 244.312 1.660 0 50 BDAA C[C@H]1CO[C@H](CO)CN1CCSC(C)(C)C 252500270 SQQJLJBAMHESMN-QWRGUYRKSA-N 247.404 1.600 0 50 BDAA CCOc1cc2c(cc1OC)[C@@H](N)CC2=O 5644924 HHXDGXBHPQZZJI-VIFPVBQESA-N 221.256 1.680 0 50 BDAA CN(C)c1noc(-c2cccc3c2OCO3)n1 358583970 UHBCYPAZDREVDH-UHFFFAOYSA-N 233.227 1.531 0 50 BDAA CN(C)[C@@H]1CCCN(C(=O)c2ccccn2)CC1 72132125 YNASHPQBHPYWRJ-GFCCVEGCSA-N 247.342 1.638 0 50 BDAA CCCN(C(=O)c1cc[nH]c1C)[C@H]1CCNC1 262595033 ULGGJUNZEOQILJ-NSHDSACASA-N 235.331 1.537 0 50 BDAA Cn1nnnc1CN1CC[C@@H](CC2CCCC2)C1 369563849 FUHSKWXDGIIOEQ-LBPRGKRZSA-N 249.362 1.612 0 50 BDAA CO[C@@H]1C=C(Br)[C@@H](OC)C1 43763264 AGAJNLLEYFOIPH-VDTYLAMSSA-N 207.067 1.699 0 50 BDAA CC1(C)[C@H]2CN(c3cn[nH]c(=O)c3Cl)C[C@@H]21 136252367 NXJDFBUSEPJWOA-BQBZGAKWSA-N 239.706 1.516 0 50 BDAA NCC1(n2cc(Br)cn2)CC1 220232464 KQNXXBFZBCWVGN-UHFFFAOYSA-N 216.082 1.093 0 50 BDAA COc1cc(-c2ccccc2CO)nc(OC)n1 426536493 PDBVSYBHPVREQK-UHFFFAOYSA-N 246.266 1.653 0 50 BDAA Cn1nccc1CCc1nc([C@H]2CCOC2)no1 96140899 HICBZPMCTRNJPP-VIFPVBQESA-N 248.286 1.092 0 50 BDAA CCCC12CN3CN(C1)CC(CCC)(C3)C2=O 95483274 OBYJZRPYMBBDNY-UHFFFAOYSA-N 236.359 1.731 0 50 BDAA biogenic CC[C@](C)(CC(=O)O)NC(=O)[C@@H]1C[C@H]1C1CC1 299743049 JQCXNEOCUUUZRG-OPQQBVKSSA-N 239.315 1.792 0 50 BDAA CN(C)c1cc(NC(=O)c2cn(C)cn2)ccn1 270344945 GAPKCECUVZIYNS-UHFFFAOYSA-N 245.286 1.133 0 50 BDAA COC(=O)c1ncc(C(F)(F)F)cc1N 84312946 RPBPQAHDCODVNJ-UHFFFAOYSA-N 220.150 1.469 0 50 BDAA in-vitro CC(C)c1ccc(C(=O)Nc2nncn2C)cn1 275200825 MJFBFVQFXIFMPP-UHFFFAOYSA-N 245.286 1.586 0 50 BDAA CCN1CCCN(c2cc(C3CC3)ncn2)CC1 641365890 SPKLZJFSTNYFAJ-UHFFFAOYSA-N 246.358 1.886 0 50 BDAA CC(C)c1ocnc1C(=O)NCCc1cnc[nH]1 216345549 XZBDPBYADMZGCD-UHFFFAOYSA-N 248.286 1.494 0 50 BDAA COc1ccc(C)nc1N1CC[C@H](NC(C)=O)C1 1857678825 BCJJQQNLSDRHMD-NSHDSACASA-N 249.314 1.113 0 50 BDAA CC[C@H]1C=CCN1C(=O)c1cc(OC)ccn1 1857707062 XXLQFRGXAGNOMF-JTQLQIEISA-N 232.283 1.881 0 50 BDAA Cc1n[nH]c(NCc2ccc(F)cc2)nc1=O 8767726 JLZCJSLGFGTTBQ-UHFFFAOYSA-N 234.234 1.225 0 50 BDAA CCOC(=O)[C@@H]1C[C@@H]1O[C@@H]1CCCCO1 141303609 VELXZWJQALABFK-KXUCPTDWSA-N 214.261 1.481 0 50 BDAA in-vitro NC(=O)[C@H](c1ccc(F)cc1)N1CCCCC1 28962139 STPCMKBXSFJGCV-LBPRGKRZSA-N 236.290 1.838 0 50 BDAA in-vitro O=C(CN1CCCC1)Nc1ccc(C(=O)O)cc1 16578160 WRSTWQPLXZDMSI-UHFFFAOYSA-N 248.282 1.419 0 50 BDAA CCN1CCN(C[C@H]2CC=CCC2)CC1 19634011 UUBRHDXZUFIDGG-ZDUSSCGKSA-N 208.349 1.980 0 50 BDAA COC(=O)[C@H]1CC(=O)N(c2ccc(C)cc2)C1 50013 TVSDUAUFGOYHLR-JTQLQIEISA-N 233.267 1.521 0 50 BDAA in-vitro Cc1ccc(CCN2CC[C@H](C(N)=O)C2)cc1 584906963 NKFDNQOPUBBZRO-ZDUSSCGKSA-N 232.327 1.345 0 50 BDAA O=C(Nc1scnc1C1CC1)C1OCCO1 1875311501 BTPUTPGBDOPKNC-UHFFFAOYSA-N 240.284 1.332 0 50 BDAA CCOC(=O)[C@@H](CC)Sc1ncnn1C 127851915 DDMNRTGUJVVJDR-SSDOTTSWSA-N 229.305 1.249 0 50 BDAA O=c1c2c(ncn1CCC1(O)CCC1)CCC2 334058458 XGCPAUVCDBDCKB-UHFFFAOYSA-N 234.299 1.037 0 50 BDAA Cc1ncnc(N2CCC[C@H](CCO)C2)c1C 881923547 BXCQXFHVXJRTPB-GFCCVEGCSA-N 235.331 1.692 0 50 BDAA CCCNC(=O)N1CCN(C)c2ncc(C)cc21 2325798376 YBKDGZLFTZCQQK-UHFFFAOYSA-N 248.330 1.766 0 50 BDAA COC(=O)CSc1nc2ccccc2[nH]1 163241 LQNXNSNLYCZSOL-UHFFFAOYSA-N 222.269 1.828 0 50 BDAA O=C(O)[C@H]1CC(=O)N(c2ccccc2F)C1 198031 SPNFIZUVZRKIQZ-ZETCQYMHSA-N 223.203 1.263 0 50 BDAA in-vitro CC(C)C[C@H](NC(=O)c1ccccc1)C(N)=O 399344 TUTYDIRXNJGWDX-NSHDSACASA-N 234.299 1.316 0 50 BDAA CCOc1nc(OCC)c(C=O)c(OCC)n1 47394 WKZAYCCYNXUQMX-UHFFFAOYSA-N 240.259 1.485 0 50 BDAA CCOc1cc(S(N)(=O)=O)ccc1Cl 1759416 UNQOYVQFCIPOJW-UHFFFAOYSA-N 235.692 1.386 0 50 BDAA COCCCNC(=O)CCc1ccccc1 2774398 CQNFRFCZGUDWRM-UHFFFAOYSA-N 221.300 1.772 0 50 BDAA CC(C)c1nc2cc(N)ccc2n1CCO 4243980 GRLBDMNEXHUHEY-UHFFFAOYSA-N 219.288 1.734 0 50 BDAA O=C(O)c1cc(O)ccc1NC(=O)C1CC1 4674904 MEPLUSPZRYYTTI-UHFFFAOYSA-N 221.212 1.439 0 50 BDAA Cc1nsc(NC(=O)N2CCC[C@@H]2C)n1 55360207 WORZSSOLHAMZMZ-LURJTMIESA-N 226.305 1.863 0 50 BDAA CCOC(=O)Cc1c(O)[nH]c2ccccc2c1=O 9045905 VUCHAOBOELFXCJ-UHFFFAOYSA-N 247.250 1.339 0 50 BDAA CC(=O)O[C@]12C[C@@H]3[C@@H]([C@H]1C(C)=NO2)C3(C)C 100496603 HMBZERLHUQKQFZ-SVDPJWKOSA-N 223.272 1.944 0 50 BDAA Cc1noc(-c2ccc(N3CCOCC3)cc2)n1 20862101 UFTMTOXLEZLUSO-UHFFFAOYSA-N 245.282 1.882 0 50 BDAA NC(=O)NC(=O)c1c(N)sc2c1CCCC2 2730191 PYPDQMGEXYWIQN-UHFFFAOYSA-N 239.300 1.018 0 50 BDAA CCNc1nnc(-c2cn(C)nc2C)s1 2743798 OAROFGNIKZDUIL-UHFFFAOYSA-N 223.305 1.679 0 50 BDAA C[C@@H](C(N)=O)[S@@](=O)CC1CCCCC1 170979216 QAJSUUAIZXDZDZ-RTHLEPHNSA-N 217.334 1.189 0 50 BDAA CNC(=O)[C@@H]1CCC[C@@H]1N[C@@H](C)c1ccccn1 253394210 ALWORZOEFFWKAC-LOWVWBTDSA-N 247.342 1.647 0 50 BDAA CCOC(=O)Cc1ncncc1Br 72338593 CIBIEVCWIOPJMU-UHFFFAOYSA-N 245.076 1.345 0 50 BDAA O[C@@H]1Cc2cccc(Br)c2C1 34307949 HTFAUPNXZOKWLO-SSDOTTSWSA-N 213.074 1.909 0 50 BDAA O=C(Nc1ccccn1)N1[C@H]2CC[C@H]1COC2 333668992 XVGSHTSUJLSJTN-UWVGGRQHSA-N 233.271 1.477 0 50 BDAA O=C(COc1cccc(Cl)c1)NC1CC1 49535515 FTLJSXNXAKVSCI-UHFFFAOYSA-N 225.675 1.997 0 50 BDAA C[C@@H](NC(=O)c1cncn1C)C(C)(F)F 334634988 RIZGLRSEFMRFLU-ZCFIWIBFSA-N 217.219 1.194 0 50 BDAA c1csc(-c2nnc([C@@H]3COCCN3)o2)c1 225500701 VIZQWPFWAHBIKH-ZETCQYMHSA-N 237.284 1.459 0 50 BDAA Cc1cnc(C(=O)O)cc1Br 88189923 QBHUWQKVSFENQT-UHFFFAOYSA-N 216.034 1.851 0 50 BDAA Cc1occc1SCc1nc(=O)[nH][nH]1 131571519 CJIJDYOQFKILCB-UHFFFAOYSA-N 211.246 1.292 0 50 BDAA CN(C(=O)OC(C)(C)C)[C@@H]1CC[C@@H](O)C1 222487690 SREITKHLXHZJEE-RKDXNWHRSA-N 215.293 1.767 0 50 BDAA Cc1csc(CNC2(CO)CCCC2)n1 86994233 JTXUDVKMOOBAIU-UHFFFAOYSA-N 226.345 1.846 0 50 BDAA NS(=O)(=O)CCc1ccc(Cl)cc1 141097373 VGAKRQYYRQVIOF-UHFFFAOYSA-N 219.693 1.171 0 50 BDAA CN(C)Cc1cc(=O)oc2ccc(O)cc12 334160388 CLWROLAFQFWMKD-UHFFFAOYSA-N 219.240 1.560 0 50 BDAA C=CC(=O)N[C@H]1CCN(C(=O)OC(C)(C)C)C1 1336681423 KSPKVDNULHMGIZ-VIFPVBQESA-N 240.303 1.298 0 50 BDAA O=C(O)C[C@H]1[C@H]2CCC[C@@H](C2)C(=O)[C@H]1C(=O)O 299872828 PBLRWYATHUBQQJ-GHCJXIJMSA-N 240.255 1.167 0 50 BDAA CC(C)(C)OC(=O)N[C@@H]1C[C@H](F)CN1 498050887 KZQMFCDIXQLCSQ-NKWVEPMBSA-N 204.245 1.169 0 50 BDAA C[C@@H]1CCC[C@H](N2CCC[C@@H](C(N)=O)C2)C1 23282764 CYDMFCHFZIFROE-UTUOFQBUSA-N 224.348 1.762 0 50 BDAA COCCNC(=O)COc1cc(C)ccc1C 2986678 ASCCEHUTXCXGKZ-UHFFFAOYSA-N 237.299 1.445 0 50 BDAA O=C(N[C@H]1CN2CCC1CC2)[C@H]1CCCS1 685943712 MOKGOYMIFPQKPC-WDEREUQCSA-N 240.372 1.092 0 50 BDAA C=CC(=O)NC1(C)CCC2(CC1)OCCO2 1356519993 GTKFDGOXNHNNRI-UHFFFAOYSA-N 225.288 1.364 0 50 BDAA C[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1O 66354194 PSDMSGJMWVMEMV-BDAKNGLRSA-N 215.293 1.624 0 50 BDAA in-vitro CCC[C@@H](N)C1(O)CCC2(CC1)OCCO2 958528831 WCYNPBGQLSMLEL-SNVBAGLBSA-N 229.320 1.162 0 50 BDAA S=C(NC[C@@H]1CCCO1)NC1CCCCC1 130335 UDCDNSQGCNZJQQ-NSHDSACASA-N 242.388 1.962 0 50 BDAA CC(C)(O)CC(=O)NOc1ccccc1 585109991 PPYFDWUPFRYQMY-UHFFFAOYSA-N 209.245 1.258 0 50 BDAA C=CC(=O)NC1[C@H]2CC3C[C@H]1CC(OC)(C3)C2 585122747 KTFVHWFLIHAHQK-JCZRHFEGSA-N 235.327 1.882 0 50 BDAA CCC1(CNC(=O)/C=C/C(=O)N(C)C)CCC1 1615549827 OJOJLYIPLFLKCF-VOTSOKGWSA-N 238.331 1.327 0 50 BDAA Cc1cn(C)nc1CNc1cccnc1 1616040301 FMSBWFPZDNSOBA-UHFFFAOYSA-N 202.261 1.736 0 50 BDAA C[C@H](Cc1cnccn1)NCc1cnsc1 1656226698 TVZPBEGZCXHULT-SECBINFHSA-N 234.328 1.654 0 50 BDAA C[C@@H](CF)NC(=O)c1nccc2cccnc12 820429328 QPLDHBQLOYASAC-QMMMGPOBSA-N 233.246 1.718 0 50 BDAA Nc1cnccc1-c1cccc(CC(=O)O)c1 1242263296 BJXARRVTMKPMBT-UHFFFAOYSA-N 228.251 1.958 0 50 BDAA C[C@@H](N)CCNS(=O)(=O)CCC(C)(C)C 225496990 WPXPEPWXJKDHSH-SECBINFHSA-N 236.381 1.079 0 50 BDAA COC(=O)C[C@H](N)c1ccc(Cl)cc1 3285419 OWKAREWNOLQNOG-VIFPVBQESA-N 213.664 1.903 0 50 BDAA in-vitro CO[C@@H]1CC[C@@H](NC(=O)N[C@@H](C)C(C)C)C1 248747325 JUGPHOWTWKIHMQ-HBNTYKKESA-N 228.336 1.898 0 50 BDAA Cn1ncnc1CNc1cncc2c1CCC2 1875279860 IXEOFJRCAVJAFE-UHFFFAOYSA-N 229.287 1.311 0 50 BDAA O=C(O)CN1Cc2ccccc2CCC1=O 148838924 BUDWPGSSYJHKJX-UHFFFAOYSA-N 219.240 1.046 0 50 BDAA in-vitro c1ccc(OCCN2CCOCC2)cc1 19595450 FDMDXNDAQKLGBA-UHFFFAOYSA-N 207.273 1.398 0 50 BDAA N[C@H]1CCCN(C(=O)OCc2ccccc2)C1 4202835 PBFBPDLWODIXHK-LBPRGKRZSA-N 234.299 1.746 0 50 BDAA in-vitro O=C(O)[C@H]1COc2ccc(Cl)cc2C1 2599389 UTLYAMDODADLNQ-SSDOTTSWSA-N 212.632 1.976 0 50 BDAA in-vitro COC(=O)c1cncc(C(F)(F)F)c1O 238853780 KZRCFNRXBUCHNV-UHFFFAOYSA-N 221.134 1.593 0 50 BDAA in-vitro CCc1noc(C)c1CNCc1nn(C)cc1C 1202518895 AXQPGSAHZNXYMG-UHFFFAOYSA-N 248.330 1.877 0 50 BDAA COC(=O)c1ccc2c(c1)[C@H](C)[C@H](CN)O2 1857779754 INUXMWJPQYKDNU-CPCISQLKSA-N 221.256 1.296 0 50 BDAA C=CC(=O)N1CCC[C@H]([C@H]2CCCCO2)C1 952884653 JMCQOWPYIANYAU-NWDGAFQWSA-N 223.316 1.980 0 50 BDAA CN(CCc1ncon1)C(=O)C1C[C@H]2C[C@@H]2C1 1875285828 AZODURMKCIVLBU-RKDXNWHRSA-N 235.287 1.117 0 50 BDAA CC[C@@H](CNc1n[nH]c([C@@H]2CCOC2)n1)OC 1776006448 PVJXSCKDPNTWJY-BDAKNGLRSA-N 240.307 1.146 0 50 BDAA C[C@H]1CN(CCC(=O)O)C[C@H](c2ccccc2)O1 265289691 ZDOQLPSDKYFVPM-WCQYABFASA-N 249.310 1.923 0 50 BDAA CCn1cnnc1CN(C)CCc1ccccc1 97742945 DEIZQLREGSGBEZ-UHFFFAOYSA-N 244.342 1.973 0 50 BDAA COCC1(CNc2nccc(N)n2)CCCC1 584897338 YLOGMHJPLOBAPC-UHFFFAOYSA-N 236.319 1.678 0 50 BDAA COc1ccc(OC)c(Nc2ncnc(N)n2)c1 89479 KUOKSIWFIGXZBI-UHFFFAOYSA-N 247.258 1.215 0 50 BDAA O=C1C[C@H]([C@@H]2CCCO2)C(=O)N1c1ccccc1 250837 HBOREFWWYMODDM-NEPJUHHUSA-N 245.278 1.745 0 50 BDAA CC[C@]1(C)C(=O)N(C)C(=O)N1Br 399381 YZEDHZYPKWASCK-SSDOTTSWSA-N 235.081 1.359 0 50 BDAA CNC(=O)[C@H](C)Oc1cccc(Cl)c1 472144 KMQUNGDYQQOJBO-ZETCQYMHSA-N 213.664 1.853 0 50 BDAA CCOP(=O)(OCC)C(F)(F)C(=O)O 2559885 VKKHKYAVGAEJBE-UHFFFAOYSA-N 232.119 1.930 0 50 BDAA CN1C(=O)NC(=O)[C@@](C)(C2=CCCCC2)C1=O 2041360 UYXAWHWODHRRMR-GFCCVEGCSA-N 236.271 1.201 0 50 BDAA biogenic,world C[C@@H]1CN(C(=O)CCc2ccccn2)C[C@@H](C)N1 132724848 QRBQNBVRCZQKAP-VXGBXAGGSA-N 247.342 1.223 0 50 BDAA COc1ccc2c(c1)N1CCN=C1N2C 100657030 BWXIMBKIVFMARG-UHFFFAOYSA-N 203.245 1.321 0 50 BDAA Oc1ncc2c(n1)CCN(Cc1ccccc1)C2 307332377 FEEJVTFEZAZPHU-UHFFFAOYSA-N 241.294 1.741 0 50 BDAA Cc1nc(N(C)C)nc(OC(=O)N(C)C)c1C 900772 YFGYUFNIOHWBOB-UHFFFAOYSA-N 238.291 1.220 0 50 BDAA biogenic,in-vitro CCNC(=S)N1CCc2ccccc21 7528298 JPMTWPFWPLRVDB-UHFFFAOYSA-N 206.314 1.944 0 50 BDAA Cn1cc(CCCO)c(C(F)(F)F)n1 180434668 PIZBBZLPNLGBIM-UHFFFAOYSA-N 208.183 1.364 0 50 BDAA C[C@@H]1C[C@](N)(C(=O)O)c2cc(F)ccc2O1 34164557 IFJLLYGZXTWBJC-KSBSHMNSSA-N 225.219 1.235 0 50 BDAA O=C1CC[C@@H](C(=O)Nc2cncc(F)c2)C1 335535060 MSIZQIYANQANRP-SSDOTTSWSA-N 222.219 1.528 0 50 BDAA Cc1n[nH]cc1CN1CCOC[C@@H]1c1ccco1 378340894 IYTBTOSMNJVJMA-GFCCVEGCSA-N 247.298 1.885 0 50 BDAA CCCCC(=O)N1CC[C@@H](OC)C[C@@H]1CN 161112047 NPGRIAATWHCFDQ-GHMZBOCLSA-N 228.336 1.141 0 50 BDAA O=C(O)[C@@H]1C[C@@H]1COCc1ccccc1 98181760 FYOFPRGAVPMDRY-GHMZBOCLSA-N 206.241 1.924 0 50 BDAA O=C(OCc1ccccc1)[C@H]1CC[C@H](O)C1 95705097 RDUCOWDKAANTQZ-RYUDHWBXSA-N 220.268 1.891 0 50 BDAA in-vitro CCOC(=O)c1cc2c(Cl)nccn2n1 238291490 RVDVBMQMOLVNCJ-UHFFFAOYSA-N 225.635 1.559 0 50 BDAA O=C1CSc2ccccc2N1C[C@H]1CCNC1 95388236 XJEJDMAHHPSKOK-JTQLQIEISA-N 248.351 1.735 0 50 BDAA C[C@H](Cn1cccn1)C(=O)N(C)Cc1ccoc1 827628119 WXBHFOLUYWCXIF-LLVKDONJSA-N 247.298 1.771 0 50 BDAA CCOC(=O)[C@H]1CCc2nc(N)sc2C1 49581122 SEWZIOVTGXEYEZ-LURJTMIESA-N 226.301 1.393 0 50 BDAA in-vitro O=C(O)c1cnc2c(Br)cnn2c1 95627128 GBQGTCYTOSPGPY-UHFFFAOYSA-N 242.032 1.190 0 50 BDAA in-vitro CC(C)(C)OC(=O)N[C@@H]1CNCC(F)(F)C1 95707321 NZEASWFMIYVAAZ-ZETCQYMHSA-N 236.262 1.508 0 50 BDAA in-vitro CC[C@@]1(CO)CCCN(C(=O)c2ccnnc2)C1 408371967 AEVUFFGPZICQCL-CYBMUJFWSA-N 249.314 1.101 0 50 BDAA C[C@@H](C(=O)N1C[C@H](C)[C@@](C)(C(=O)O)C1)C1CC1 1589369658 XGKGKGICRYMVIL-RWEMILLDSA-N 239.315 1.602 0 50 BDAA O=C1Nc2ccc(Br)cc2[C@@H]1O 100021626 MLPDUEVGLOZRJI-ZETCQYMHSA-N 228.045 1.435 0 50 BDAA in-vitro CNC(=O)[C@H](C)CN(C)c1ccncc1F 585118616 VYWWVHHZONYFHS-MRVPVSSYSA-N 225.267 1.039 0 50 BDAA O=C(c1ccoc1)N(C[C@@H]1CCCN1)C1CC1 186499325 RKLFDRMNTUSXGA-NSHDSACASA-N 234.299 1.636 0 50 BDAA CC(C)OC[C@H](C)NC[C@]1(O)CCSC1 225718031 GARZSNNVODULDG-WDEREUQCSA-N 233.377 1.258 0 50 BDAA CN(C)[C@@H]1CCN(Cc2ccccc2)C1 34076647 SOTUMZCQANFRAM-CYBMUJFWSA-N 204.317 1.823 0 50 BDAA in-vitro COC(OC)c1cccc(C(N)=S)c1 1582939728 ZMYWKZPGSLQWBV-UHFFFAOYSA-N 211.286 1.612 0 50 BDAA COC(=O)[C@H]1CC(=O)N(c2ccccc2OC)C1 12404730 ASQNLJSCRKWEGH-VIFPVBQESA-N 249.266 1.221 0 50 BDAA CC(C)(C)OC(=O)[C@@H]1NCC12CCCC2 395443011 RYQPJAKRZGHGLZ-VIFPVBQESA-N 211.305 1.860 0 50 BDAA CC(C)[S@](=O)Cn1nnc2ccccc21 5384640 PXXJMJFIQLFANB-HNNXBMFYSA-N 223.301 1.546 0 50 BDAA CSCC(=O)NCc1cccnc1N(C)C 11817994 MNPTYCCSQMYDPA-UHFFFAOYSA-N 239.344 1.127 0 50 BDAA Cc1ccc2c(c1)nc(NCCCO)n2C 15943671 DMLFWIXGKIVDCQ-UHFFFAOYSA-N 219.288 1.676 0 50 BDAA COC(=O)c1cc(Br)ccc1O 153741 FJYDBKPPGRZSOZ-UHFFFAOYSA-N 231.045 1.941 0 50 BDAA in-vitro C=CC(=O)N1CC[C@H](c2cc(C)ccn2)C1 952884717 KOGVYWNZKNMPHA-NSHDSACASA-N 216.284 1.892 0 50 BDAA C=CC(=O)N[C@H]1COc2c(F)cc(F)cc2C1 888098789 PNZAFFLPKAAEJK-SECBINFHSA-N 239.221 1.571 0 50 BDAA C=CC(=O)N1CCOC[C@H]1c1c(C)nn(C)c1C 888098412 DOODADPYEJMUQV-NSHDSACASA-N 249.314 1.123 0 50 BDAA C[C@@H]1CC[C@H](C(=O)O)N1C(=O)OC(C)(C)C 40546658 BSAYEGDCKUEPNE-HTQZYQBOSA-N 229.276 1.859 0 50 BDAA in-vitro C[C@H](CCO)NCC1(N(C)C)CCCCC1 309576542 PBPYOQPURYPKCE-GFCCVEGCSA-N 228.380 1.611 0 50 BDAA COC1(C(=O)NC[C@H]2CCC[C@@H](O)C2)CCC1 408172323 VGESHPHGVIOXOV-WDEREUQCSA-N 241.331 1.223 0 50 BDAA Cc1cccc(NC(=O)N2CCOCCN2)c1 333939439 NFQODRDKNQIHRH-UHFFFAOYSA-N 235.287 1.364 0 50 BDAA c1ccc(C[C@H]2COC(c3ncccn3)=N2)cc1 221645878 OJNKWODUMDTGIR-LBPRGKRZSA-N 239.278 1.865 0 50 BDAA c1ccc(-c2nnc3n2CCSCC3)nc1 2100534493 KSZUWJMJAACTQG-UHFFFAOYSA-N 232.312 1.629 0 50 BDAA COC(=O)CSc1cc(C)nc(SC)n1 618499 GOWRSUBYUGRGRL-UHFFFAOYSA-N 244.341 1.772 0 50 BDAA Cc1ccccc1N[C@@H]1SC(=O)NC1=O 969682 FHDMQTCVTPKBMD-SECBINFHSA-N 222.269 1.716 0 50 BDAA O=C(O)C(=O)Cc1c[nH]c2ccccc12 1532617 RSTKLPZEZYGQPY-UHFFFAOYSA-N 203.197 1.364 0 50 BDAA in-man,metabolite Nc1c(O)cccc1I 2512960 VMFLCURUMAEIAO-UHFFFAOYSA-N 235.024 1.579 0 50 BDAA CCn1cc(-c2cc(C(=O)O)no2)cn1 2538052 NMXULXSUNMRZSG-UHFFFAOYSA-N 207.189 1.256 0 50 BDAA C[C@@H](Cn1cc(Br)cn1)C(=O)O 2731979 BDLOXYQKJPRPLS-YFKPBYRVSA-N 233.065 1.366 0 50 BDAA COC(=O)c1cc(-c2cccc(O)c2)no1 6743993 HAKTXBBLPRCPDI-UHFFFAOYSA-N 219.196 1.834 0 50 BDAA C[n+]1ccc(C(=O)N2CCCCC2)cc1 7966346 ILXRQYYLEJIWFP-UHFFFAOYSA-N 205.281 1.137 0 50 BDAA CC1(C)CC(n2cnnc2)CC(C)(C)N1 65406705 GPCJADRPYIOFJR-UHFFFAOYSA-N 208.309 1.760 0 50 BDAA COc1nc(OC)nc(-c2cccc(CO)c2)n1 32534818 URUPHAUFZRAMGX-UHFFFAOYSA-N 247.254 1.048 0 50 BDAA [O-][n+]1ccc([C@@H](O)c2ccccc2)cc1 336980 CVZKUOJQOVCTKE-LBPRGKRZSA-N 201.225 1.402 0 50 BDAA C[C@@H]1OCC[C@H]1N[C@H](C)CCn1cccn1 253369707 GZVGDQZSELVZSH-GRYCIOLGSA-N 223.320 1.429 0 50 BDAA Cc1nc2c(F)cccc2n1CC(=O)O 215416442 GWSQYYWOHAJJOZ-UHFFFAOYSA-N 208.192 1.568 0 50 BDAA CCN1CC[C@@H](OC(=O)c2ccc(N)cc2)C1 71773743 OITDXBVMPSPZRF-GFCCVEGCSA-N 234.299 1.520 0 50 BDAA O=C1[C]2[CH][CH][CH][CH][C]2C(=O)[C@@H]2[C@H]3C=C[C@@H](CC3)[C@@H]12 215497850 UUILUGXGLYHBPX-DUBDDPSESA-N 238.286 1.946 0 50 BDAA CCn1cc(NC(=O)[C@@H]2OCC[C@@H]2C)cn1 157907256 PMDAXCOVHWLILE-WCBMZHEXSA-N 223.276 1.267 0 50 BDAA CC(=O)O[C@H]1Cc2ccc(C(C)=O)cc2C1 71773945 DXGVDBJEKHXWCM-ZDUSSCGKSA-N 218.252 1.920 0 50 BDAA C/C(=C\C(=O)N1CCCC[C@@H]1C(=O)O)C1CC1 128589572 LXLVBEBWXLVIPS-ANYFNZRUSA-N 237.299 1.808 0 50 BDAA CC[C@]1(O)CCN(c2ccc(F)cn2)C1 335952436 OIWCZMXIAXESKW-NSHDSACASA-N 210.252 1.572 0 50 BDAA C[C@H]1C[C@@H](C)O[C@H]1C(=O)N1CC(OC(F)F)C1 337624720 RAVQWONSASSDQU-LKEWCRSYSA-N 249.257 1.250 0 50 BDAA O=S(=O)(c1ccoc1)N1CCCC2(CC2)C1 286389068 KRZRIDXJOBQAOT-UHFFFAOYSA-N 241.312 1.844 0 50 BDAA COc1ccc(-c2ccnn2C)cc1C(N)=O 426428425 WLTKPQLFIRWKMA-UHFFFAOYSA-N 231.255 1.195 0 50 BDAA CC1=C(C)[C@@H](O)N(C[C@@H]2CCCCO2)C1=O 334162928 HGDFFUDYHLFFHN-WDEREUQCSA-N 225.288 1.053 0 50 BDAA COc1ncc(Br)c(C)c1N 95494841 PFIKOULGWGXGPH-UHFFFAOYSA-N 217.066 1.743 0 50 BDAA N[C@@H]1C[C@H]2C[C@H]1CN2C(=O)OCc1ccccc1 601012426 HDJTXNYXFNNPHF-YNEHKIRRSA-N 246.310 1.745 0 50 BDAA C[C@H](CCc1ccccc1)NC(=O)N1CC(O)C1 534578928 WPIVIWQYPOWTPG-LLVKDONJSA-N 248.326 1.394 0 50 BDAA O[C@H]1CCN(CCC2CCCCCC2)C[C@H]1O 828895234 MFVKGSNLLPCTKF-UONOGXRCSA-N 241.375 1.774 0 50 BDAA CC(=O)N1CCC[C@@]1(CO)c1ccccc1 1348730152 XHYDXSICJADXTR-CYBMUJFWSA-N 219.284 1.517 0 50 BDAA Cc1ccc2c(c1C)OC[C@H]2NC(=O)[C@H](C)N 269050332 JXUPZAKTWPINKV-GXSJLCMTSA-N 234.299 1.200 0 50 BDAA C[C@@H]1CCN(Cc2nccn2C)[C@@H]([C@@H](C)O)C1 408514338 IZKHNNHQXSJGIC-IJLUTSLNSA-N 237.347 1.401 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2[C@H](N)C[C@H]2C1 95707511 IIZSRECJUBGQCE-DJLDLDEBSA-N 212.293 1.201 0 50 BDAA in-vitro C[C@@H](N[C@H](C)C1CCC1)c1nnnn1C1CC1 192887654 XUGYQXJWABEJJF-RKDXNWHRSA-N 235.335 1.847 0 50 BDAA Cc1cccc(CN(C)CCc2nccn2C)n1 1506401491 INCBSCCWZDHZGG-UHFFFAOYSA-N 244.342 1.798 0 50 BDAA COC(=O)[C@@H]1CCc2nnc(-c3ccc[nH]3)n2C1 601044030 GGCZFDRVLDXZIZ-MRVPVSSYSA-N 246.270 1.009 0 50 BDAA Cc1cc(C(F)(F)F)nn1CC(=O)O 265755 RBHQAIFXLJIFFM-UHFFFAOYSA-N 208.139 1.295 0 50 BDAA in-vitro C[C@H](C(=O)O)n1c(=O)oc2ccccc21 6677773 UUBVLNODMJCOTD-ZCFIWIBFSA-N 207.185 1.240 0 50 BDAA in-vitro Cc1ccc(CNC(=O)[C@H]2CC2(F)F)nc1 335500916 ODAVWJGMRRVDDW-SECBINFHSA-N 226.226 1.661 0 50 BDAA COCCCNc1ncc(Br)cn1 16678736 SBNPKLFQIZBHOS-UHFFFAOYSA-N 246.108 1.688 0 50 BDAA in-vitro CCN1CCC[C@H]1CN1C[C@H]2C[C@@H](O)C[C@H]2C1 1800412400 YUTPGHKDBDDXEU-CRWXNKLISA-N 238.375 1.173 0 50 BDAA Cc1cc(F)c(C(=O)N2CC[C@H](N)C2)cc1F 152250891 SAROLALAUGDIPJ-QMMMGPOBSA-N 240.253 1.446 0 50 BDAA C[C@H]1CN1C(=O)c1cccc(C(=O)N2C[C@@H]2C)c1 5752070 PQJYXFVJBSRUPG-IJSSPPKGSA-N 244.294 1.375 0 50 BDAA CCc1c(C(=O)O)nnn1-c1ccc(OC)cc1 11888054 UJNVSLSAEBHMLB-UHFFFAOYSA-N 247.254 1.537 0 50 BDAA CC[C@H](O)C[C@@H]1CC[C@@H]([C@@H](C)C(=O)O)O1 14440841 HTCUURQJNZBKIA-KATARQTJSA-N 216.277 1.416 0 50 BDAA CCC1(CC)N2CC3(C)CN1CC(C)(C2)C3=O 19312797 VVIDOYNGCWXXCJ-UHFFFAOYSA-N 236.359 1.729 0 50 BDAA CN(C)C(=O)CCCNC(=O)OC(C)(C)C 19415120 FQGZGAVRIBIHEY-UHFFFAOYSA-N 230.308 1.380 0 50 BDAA CCOC(=O)CC(=O)C(F)(F)C(F)(F)F 2560392 MWGSZQXKIYWSFS-UHFFFAOYSA-N 234.120 1.706 0 50 BDAA in-vitro COC(=O)c1ccc2nc(C=O)ccc2c1 1857784278 BLAOFVMFSSMVEU-UHFFFAOYSA-N 215.208 1.834 0 50 BDAA C[C@@H](NC(=O)C1CC1)c1ccc(N(C)C)nc1 1875329664 CAWMUZSSRHKQJQ-SECBINFHSA-N 233.315 1.735 0 50 BDAA C=CC(=O)N[C@]1(C)CCO[C@@]12CC2(F)F 1875368033 KFQUAEHARKGYHP-BDAKNGLRSA-N 217.215 1.245 0 50 BDAA CCOC(=O)[C@H]1CNC(=O)C[C@@H]1c1ccccc1 71774355 MGOQWXRDOPDWTL-NEPJUHHUSA-N 247.294 1.469 0 50 BDAA Cc1n[nH]cc1C(=O)N1CC[C@](C)(F)C1 335939080 NSWYYRKSFGCGDS-JTQLQIEISA-N 211.240 1.292 0 50 BDAA O=C(C[C@H]1CCOC1)Nc1cccc(C(=O)O)c1 362753868 VPWLGVYRQPNBKT-SECBINFHSA-N 249.266 1.750 0 50 BDAA Cc1cc(C(=O)O)c(C)n1CCc1ncnn1C 2325756062 FVMBIBIZIZTRPG-UHFFFAOYSA-N 248.286 1.174 0 50 BDAA CC(=O)c1ccc2c(c1)C(=O)C1(CC1)O2 2075 SETMGIIITGNLAS-UHFFFAOYSA-N 202.209 1.997 0 50 BDAA in-man O=Cc1ccc(Br)cc1C(=O)O 4299110 WAMUJTFUQTUCJQ-UHFFFAOYSA-N 229.029 1.960 0 50 BDAA in-vitro COc1ccc2c(C=O)c(C(=O)O)[nH]c2c1 489560 ZAEVIKWGVRHQAW-UHFFFAOYSA-N 219.196 1.687 0 50 BDAA biogenic CN1CCN(c2nc(Cl)c(C=O)s2)CC1 2507508 ZOVNOCUBYWVOLX-UHFFFAOYSA-N 245.735 1.361 0 50 BDAA CCOC(=O)NC(=S)NCc1ccccc1 2703266 JSCAZCQFTYZHNI-UHFFFAOYSA-N 238.312 1.807 0 50 BDAA O=S1(=O)CC[C@H](NC2CCCCC2)C1 3865845 OHSNGEHDOIRAAE-JTQLQIEISA-N 217.334 1.096 0 50 BDAA COC(=O)c1ccc2c(c1)NC(=O)C(C)(C)N2 259145846 HNTUJFCTBQYDDX-UHFFFAOYSA-N 234.255 1.616 0 50 BDAA CC(=O)NC(C(=O)O)(C(C)C)C(C)C 308463866 HDTDKZNARQIEHD-UHFFFAOYSA-N 201.266 1.258 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@@]2(CO)C[C@H]2C1 59979853 ZUKJZCBCBAHQGI-CABZTGNLSA-N 227.304 1.626 0 50 BDAA COc1ccc2c(c1)NC(=O)C[C@@H]2CN 57938342 YISLSYGFYZIDGM-SSDOTTSWSA-N 206.245 1.080 0 50 BDAA Cc1nnc2n1N=C(c1ccccc1)CS2 100497125 VMPIHHBGVRZILQ-UHFFFAOYSA-N 230.296 1.945 0 50 BDAA COC(=O)[C@H]1CCCN(c2cncc(C)n2)C1 302139550 GGLBMWFODXKHDS-JTQLQIEISA-N 235.287 1.174 0 50 BDAA Cc1ccc([C@@H]2NC(=O)c3nn(C)cc3N2)cc1 2537672 BUYYXUJRKUWUSX-LBPRGKRZSA-N 242.282 1.583 0 50 BDAA Nc1ccc(S(=O)(=O)c2ccccc2)nc1 4023763 OIKOFZDFUAISHJ-UHFFFAOYSA-N 234.280 1.497 0 50 BDAA C[C@H](C1CC1)N(C)C(=O)NC1CCC(O)CC1 125207491 LTHRLLYZRYDNDV-OIKLOGQESA-N 240.347 1.730 0 50 BDAA CN(C)C1CN(C(=O)[C@H]2CCC[C@@H](F)C2)C1 335537698 AEQQPWJFPJRELC-VHSXEESVSA-N 228.311 1.287 0 50 BDAA CCOC(=O)Cc1ccncc1Br 34530394 HYSNMDQIDZNCAC-UHFFFAOYSA-N 244.088 1.950 0 50 BDAA C[C@]1(F)CCCN(CC(=O)N2CCC2)C1 336268708 GINHDLYIZZHDQH-NSHDSACASA-N 214.284 1.043 0 50 BDAA CC(C)(C)OC(=O)N1C(=O)CC[C@H]1CC(=O)O 43763904 LMTQIXKUDSMJCP-ZETCQYMHSA-N 243.259 1.387 0 50 BDAA C[C@@H]1C[C@H](N[C@@H]2CCN3CCCC[C@@H]23)CN1C 222017386 KSFQVCUTJFMEDY-RQJABVFESA-N 237.391 1.295 0 50 BDAA Cc1ccc(O)cc1C(=O)N[C@H]1C[C@@H]2OCC[C@H]12 222476513 JNGKAVYEMAXNBY-WXHSDQCUSA-N 247.294 1.608 0 50 BDAA COCCN1CCC(=O)[C@H]2CCCC[C@H]21 230025979 BPIVSDRLPPGKPW-WDEREUQCSA-N 211.305 1.466 0 50 BDAA N[C@H]1CC[C@H](NC(=O)C2CCCCC2)CC1 255189527 QKEQZFVJHTVITP-HAQNSBGRSA-N 224.348 1.953 0 50 BDAA COc1cccc(CC(=O)CC(=O)O)c1 263622944 CHRUHGSPZUOHAQ-UHFFFAOYSA-N 208.213 1.282 0 50 BDAA C[C@@H]1C[C@@H](C)CN(C2CC(C(=O)O)C2)C1 725377790 ZPYLLLRLOXMOGH-NKVNRFPTSA-N 211.305 1.828 0 50 BDAA Cc1n[nH]cc1-c1cc(Br)nn1C 725273143 ZJCWMCRMLZQUGT-UHFFFAOYSA-N 241.092 1.881 0 50 BDAA Cc1cnc(CN(C)CC2(CO)CCC2)cn1 670455850 DXZNBOLERYTIDU-UHFFFAOYSA-N 235.331 1.379 0 50 BDAA CCOCCCNS(=O)(=O)c1ccccc1 2803653 GHAWLPQMWFTQBE-UHFFFAOYSA-N 243.328 1.392 0 50 BDAA C=CC(=O)NCC1CCN(CC2CC2)CC1 1356521480 UXSZZAFNOHTZBQ-UHFFFAOYSA-N 222.332 1.411 0 50 BDAA Oc1cccc(CN2C[C@@H](O)[C@H](F)C2)c1Cl 952971457 KDYIIVMUUXCXSS-PSASIEDQSA-N 245.681 1.560 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@]2(C[C@H](O)CO2)C1 95740492 QMWZANYLPBQFME-CABZTGNLSA-N 243.303 1.147 0 50 BDAA in-vitro FC1(F)CCC[C@@H](N[C@@H]2CCOC2)C1 306212068 JZBINXAXUOQSPQ-RKDXNWHRSA-N 205.248 1.943 0 50 BDAA CCC(CC)(CN)C(=O)N1CCSCC1 168047633 CDHABLPEJCRKKS-UHFFFAOYSA-N 230.377 1.327 0 50 BDAA CO[C@H]1CN(C(=O)CCSC)CC[C@H]1C 187744645 ISHZPHLKKYGLKZ-ZJUUUORDSA-N 231.361 1.623 0 50 BDAA CC[C@@](C)(CO)CNc1nc(C)cnc1C 195563935 GLFVYEZKQQLIKS-GFCCVEGCSA-N 223.320 1.914 0 50 BDAA CC(=O)C1(c2ccccc2)CCNCC1 120675 RKHWHRHOEKYEJW-UHFFFAOYSA-N 203.285 1.897 0 50 BDAA in-vitro COC(OC)c1ccc2cnccc2n1 154206 CYCMPLXDBDQCQE-UHFFFAOYSA-N 204.229 1.921 0 50 BDAA in-vitro O=C(O)CCNC(=O)C1(Cc2ccccc2)CC1 238166479 RWLFFDSILXMQJD-UHFFFAOYSA-N 247.294 1.600 0 50 BDAA C=CC(=O)Nc1ccc2c(=O)[nH]ccc2c1 820437569 YHMYKZRYQDHDOM-UHFFFAOYSA-N 214.224 1.653 0 50 BDAA CC(C)(C)OC(=O)N1[C@H]2C[C@H]2C[C@@H]1C(=O)O 32874052 VXIIZQXOIDYWBS-BIIVOSGPSA-N 227.260 1.469 0 50 BDAA in-vitro CCNc1nc(C(=O)N[C@H](CC)CO)cs1 121720032 RUWYDKXHXFFKNX-SSDOTTSWSA-N 243.332 1.076 0 50 BDAA C[C@@H]1CC[C@@H](CNC(=O)C2(C(=O)O)CC2)C1 230499849 RBVHHISCHXZXRT-RKDXNWHRSA-N 225.288 1.404 0 50 BDAA O=C(Nc1noc(C2CC2)n1)C1CCOCC1 1857734174 MMGXZVKINNWNGT-UHFFFAOYSA-N 237.259 1.312 0 50 BDAA Cc1ccc(C(=O)N2CCC[C@@H]2C(=O)O)cc1 11890699 XXIZSXAVJZFQFI-LLVKDONJSA-N 233.267 1.684 0 50 BDAA COC(=O)[C@@H]1CCc2cc(OC)ccc2N1 12650204 DSKYJEWLFNHBSW-NSHDSACASA-N 221.256 1.595 0 50 BDAA OCC[C@@H]1CNCCN1CC1CCCCC1 19368003 RMMAECHLDBFVPK-CYBMUJFWSA-N 226.364 1.223 0 50 BDAA Cc1noc(C)c1CN1CCCC[C@H]1CO 19607765 IZQZPZPUVIZOJH-NSHDSACASA-N 224.304 1.638 0 50 BDAA COC(=O)[C@H]1CC[CH][CH]N1C(=O)OC(C)(C)C 165491185 RTCPAVHGPYCFNT-SECBINFHSA-N 241.287 1.925 0 50 BDAA Nc1ccccc1C(=O)NC[C@H]1CCCO1 280693 GXJMUCRPBMVLOM-SECBINFHSA-N 220.272 1.178 0 50 BDAA in-vitro NCc1nc(-c2ccc(Cl)cc2)no1 3882679 USMFKHRKUSNPBL-UHFFFAOYSA-N 209.636 1.849 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CCC[C@H]2CNC[C@@H]21 4203948 LGEWGFOMLJQHLL-UWVGGRQHSA-N 226.320 1.605 0 50 BDAA in-vitro Cc1nc(O)c2c(n1)CN(CCC1CCC1)C2 931312259 QTPDNRGSMYRLAM-UHFFFAOYSA-N 233.315 1.996 0 50 BDAA C=CC(=O)N(C[C@@H](C)O)C1CCCCC1 1875381336 REWIWCKGGYQQPK-SNVBAGLBSA-N 211.305 1.715 0 50 BDAA COc1ccc2c(c1)[C@@H](C(=O)O)[C@@H](C)N2 1775956254 GNYANQLPCVGUMS-LDWIPMOCSA-N 207.229 1.677 0 50 BDAA CC(C)c1nccc(N[C@H](C)c2nc[nH]n2)n1 302050256 OMXHFMDNGNTMTP-MRVPVSSYSA-N 232.291 1.891 0 50 BDAA O=c1[nH]c2c(c(=O)n1Cc1ccccc1)CCC2 67153 HFNNVTDQJNQXSX-UHFFFAOYSA-N 242.278 1.074 0 50 BDAA O=C(COc1ccccc1)NCc1ccco1 123561 SNFGMJAFFUHSIT-UHFFFAOYSA-N 231.251 1.975 0 50 BDAA CC[C@@H](CCC[C@@H]1CCNC(=O)N1)CC(=O)O 199467 HHANQANOVUZMLJ-VHSXEESVSA-N 242.319 1.729 0 50 BDAA CN(C)CCOC(=O)Cc1ccc(Cl)cc1 316129 NKPYEZQSUZNAFD-UHFFFAOYSA-N 241.718 1.987 0 50 BDAA O=C(O)CCc1ccc(CCC(=O)O)cc1 406914 DFOCUWFSRVQSNI-UHFFFAOYSA-N 222.240 1.721 0 50 BDAA O=c1ccccn1[C@@H](O)C(Cl)(Cl)Cl 1481442 GBVWQBGBQACOFC-LURJTMIESA-N 242.489 1.709 0 50 BDAA NCCCCCC(=O)NCCCCCC(=O)O 1532906 IWENLYKHSZCPRD-UHFFFAOYSA-N 244.335 1.267 0 50 BDAA in-vitro CC(C)=CCC[C@@H](C)CCNC[C@H](O)CO 2291918 UDCNTWBKSIGAJC-OLZOCXBDSA-N 229.364 1.702 0 50 BDAA COCCNC(=O)[C@H](C)Oc1ccccc1 2730426 XOUYAXTXWOMUPW-JTQLQIEISA-N 223.272 1.217 0 50 BDAA Cc1cc(Oc2ccc(O)nn2)nc(Cl)n1 8721649 BZHXUGRXCUJKMJ-UHFFFAOYSA-N 238.634 1.726 0 50 BDAA O=C1[C@@H]2[C@@H](C(=O)N1N1CCCCC1)[C@H]1C=C[C@H]2C1 101099598 GMGSBHKQYIKIIH-BJDJZHNGSA-N 246.310 1.194 0 50 BDAA Cn1cnc(CNCc2ccsc2)c1 308567744 IPULGGTWSZNVCL-UHFFFAOYSA-N 207.302 1.771 0 50 BDAA CCOC(=O)c1nc(C(F)(F)F)c[nH]1 117669908 DYFUPPRZDVQGQE-UHFFFAOYSA-N 208.139 1.605 0 50 BDAA Nc1c(-c2ccccc2)nnn1-c1cccnc1 4343348 FXBALEAYPCEOMJ-UHFFFAOYSA-N 237.266 1.912 0 50 BDAA COC(=O)CCNC(=O)c1cccc(Cl)c1 32991449 NIMHKBFGNRHSGY-UHFFFAOYSA-N 241.674 1.633 0 50 BDAA Cc1ccc(C)n1NC(=O)c1ccncc1 2037175 BZSIVBPSSDJJOL-UHFFFAOYSA-N 215.256 1.884 0 50 BDAA OCC(CO)Cc1ccc(Cl)cc1 34465503 KJLSXFPUEAGPBV-UHFFFAOYSA-N 200.665 1.483 0 50 BDAA CO[C@@H](C(=O)Nc1ncc(C)s1)C1CC1 331941154 RVAUMQGVIQPIDQ-MRVPVSSYSA-N 226.301 1.815 0 50 BDAA Cc1ccccc1[C@@H]1C[C@@H](C)N(C(=O)CN)C1 237579279 XMLNCFBSOSZCNR-VXGBXAGGSA-N 232.327 1.658 0 50 BDAA Cn1nccc1[C@H](NCc1ccccc1)C(=O)O 328579474 KGVAHQVYPZAYGJ-LBPRGKRZSA-N 245.282 1.336 0 50 BDAA CC(C)(C)OC(=O)N1CC2(C[C@@H](CO)CO2)C1 230569356 IKNCPKYWSVUNAN-VIFPVBQESA-N 243.303 1.005 0 50 BDAA Cc1cc(C)c([S@](=O)O)cc1C(=O)O 238547496 AWVVVLBNANXBJR-UHFFFAOYSA-N 214.242 1.582 0 50 BDAA CO[C@H]1COC[C@@H]1Nc1ncc(Cl)cc1F 290776296 VVZVMOLKYOQETG-IUCAKERBSA-N 246.669 1.700 0 50 BDAA O=C1OCC[C@@]2(CCNC2)N1Cc1ccccc1 95628885 JHJRHUJQJKLEED-CQSZACIVSA-N 246.310 1.761 0 50 BDAA CC[C@@H](O)Cn1ncnc1-c1c(C)noc1C 91664705 HFDNTJFORHWXJH-SECBINFHSA-N 236.275 1.321 0 50 BDAA CCOC(=O)c1c(C)ccc(N)c1OC 238298951 GPRRYSMNMTZXCP-UHFFFAOYSA-N 209.245 1.763 0 50 BDAA OC1(c2ccc(Br)cc2)CNC1 143523220 RAXRSTOKCITCSP-UHFFFAOYSA-N 228.089 1.240 0 50 BDAA Cc1nccc(N2CCC(CF)CC2)n1 294911775 FSTREMJJTSYWGJ-UHFFFAOYSA-N 209.268 1.971 0 50 BDAA O=C(NCc1ccc(F)cc1F)N1CCC1 299411656 BSWIGPZXLNYBHG-UHFFFAOYSA-N 226.226 1.880 0 50 BDAA C[C@H]1[C@H](C)CCC[C@H]1NC(=O)COCC(=O)O 242547894 KXZFPZXUSZQUTH-KXUCPTDWSA-N 243.303 1.029 0 50 BDAA COc1ccc(-c2cc(CCO)on2)cc1 83187191 ORUSLGHVDPEHLG-UHFFFAOYSA-N 219.240 1.885 0 50 BDAA in-vitro CC(C)(C)OC(=O)NC[C@]1(F)CCNC1 95707778 GPEHPMQIVVIUQX-JTQLQIEISA-N 218.272 1.213 0 50 BDAA in-vitro O=C(O)c1ccc(-c2cc(C(=O)O)no2)cc1 90686269 FUWUAFDSPMHYPU-UHFFFAOYSA-N 233.179 1.738 0 50 BDAA in-vitro CC[C@H]1OCCC[C@@H]1C(=O)Nc1cnn(C)c1 277089944 VQECLJPVJBNWCS-WDEREUQCSA-N 237.303 1.564 0 50 BDAA O=C(CCCn1cccc1)Nc1cncnc1 170597357 NMVZAHACFZASIJ-UHFFFAOYSA-N 230.271 1.697 0 50 BDAA O[C@@H]1CCCN(c2ccnc(Cl)n2)C1 38579775 OZTKPDVMLVHPOB-SSDOTTSWSA-N 213.668 1.091 0 50 BDAA in-vitro CN(CC[C@H]1COCCO1)Cc1cccnc1 1775982756 OTMIODUPZRVFKO-ZDUSSCGKSA-N 236.315 1.319 0 50 BDAA CCc1nccn1C[C@H](C)NCCn1cccn1 1506409072 FRHRLJLEVRUQFH-LBPRGKRZSA-N 247.346 1.320 0 50 BDAA CCOC(=O)c1sc(N)nc1C1CC1 126434610 WWOBXWRMODSKOF-UHFFFAOYSA-N 212.274 1.779 0 50 BDAA C[C@@H]1CN([C@H]2CCC(C)(C)C2)S(=O)(=O)C1 335296944 FIYDJNWZZPXOJA-ZJUUUORDSA-N 231.361 1.847 0 50 BDAA Cc1c[nH]cc1C(=O)NC1CC(F)(F)C1 335860223 SBQXPCVLQLKRLZ-UHFFFAOYSA-N 214.215 1.851 0 50 BDAA CNC(=O)Oc1cccc2c1OC(C)(C)[C@H]2O 5456169 RHSUJRQZTQNSLL-JTQLQIEISA-N 237.255 1.609 0 50 BDAA endogenous,in-man CC[C@@H](Oc1ccc(C(=O)O)cc1)C(=O)O 5656200 IKRCKEUYLJBWHG-SECBINFHSA-N 224.212 1.627 0 50 BDAA O=C(NCC1CCCCC1)[C@H]1CCCO1 12343502 UZKRBLRWDFPWFH-LLVKDONJSA-N 211.305 1.862 0 50 BDAA O=C(O)[C@H](c1cccnc1)N1CCCC1 19093649 IPYYHCZMMIUNGM-JTQLQIEISA-N 206.245 1.303 0 50 BDAA CN1CCCN=C(c2ccccc2)C1=O 169620395 QBOXALACCGWNJV-UHFFFAOYSA-N 202.257 1.338 0 50 BDAA C=CC(=O)NCC[C@@H](O)c1ccccc1 1875374966 MBDKTXYZAVYCDY-LLVKDONJSA-N 205.257 1.412 0 50 BDAA NC[C@H]1CCC[C@@H](CN2CC[C@H](CN)C2)C1 1875317927 GLGGNMGITNNJOB-YNEHKIRRSA-N 225.380 1.032 0 50 BDAA CC(C)N1CCC(N(C)C[C@H]2CCCO2)CC1 32541446 QETWGALKWRVLME-CQSZACIVSA-N 240.391 1.970 0 50 BDAA Cc1cc(NCC2(CO)CCC2)nc(C)n1 302112454 BDHCFSQXANIEIZ-UHFFFAOYSA-N 221.304 1.668 0 50 BDAA N[C@H](CC(F)F)C(=O)N1CCCCCC1 308853186 RYVZQFOHBZHUAG-MRVPVSSYSA-N 220.263 1.372 0 50 BDAA O=C(O)C[C@H](Cc1ccccc1)C(=O)O 291740 GTOFKXZQQDSVFH-VIFPVBQESA-N 208.213 1.405 0 50 BDAA endogenous,in-man CC(C)[C@@]12CC[C@H](C(=O)O)[C@@H](C1)C(=O)O2 434672 IXNJPLJCFRKZMH-VAOFZXAKSA-N 212.245 1.439 0 50 BDAA biogenic COc1cc2c(cc1-c1cncc(=O)[nH]1)OCO2 2356152691 WENDODUNPYQVOE-UHFFFAOYSA-N 246.222 1.174 0 50 BDAA Cc1c(C(=O)O)nnn1-c1ccccc1Cl 365912 LFEXQNUUUHXDEE-UHFFFAOYSA-N 237.646 1.927 0 50 BDAA Cc1cc(NC(=O)C[C@H](C)n2cncn2)no1 8714336 XWHFREHDQPRCDF-ZETCQYMHSA-N 235.247 1.164 0 50 BDAA CCOC(=O)c1cccc2nnc(CC)n12 64038091 SCLPXVXYFUUENB-UHFFFAOYSA-N 219.244 1.468 0 50 BDAA c1ccc(CC23CC4CN(CCN(C4)C2)C3)cc1 22045110 UDWFEVXPIGPEAI-UHFFFAOYSA-N 242.366 1.867 0 50 BDAA Cc1ccc(C)c(N2CCN(CCCN)CC2)c1 65335452 HUNAFHGAWUYQGY-UHFFFAOYSA-N 247.386 1.774 0 50 BDAA COc1cc(C(=O)O)cc(Br)n1 67176112 MSWQBBSWODQKLQ-UHFFFAOYSA-N 232.033 1.551 0 50 BDAA CC(C)C(=O)N1CCC[C@H](n2cnnc2)C1 65406889 DWBTYQGPSMMKSE-JTQLQIEISA-N 222.292 1.098 0 50 BDAA O=C1Nc2ncc(Br)cc2C12CC2 66346293 XECQXIMRMBPQQE-UHFFFAOYSA-N 239.072 1.828 0 50 BDAA COc1ccccc1C(=S)N1CCOCC1 51593 HMQWZGUTPAAVTO-UHFFFAOYSA-N 237.324 1.703 0 50 BDAA biogenic CCOC(=O)c1cnc(C)nc1C(F)(F)F 1399550 VMWMGUFOGFSMFY-UHFFFAOYSA-N 234.177 1.981 0 50 BDAA Nc1nc2c(Cl)cc(Br)cn2n1 307415603 XTMXLJNLUZTSNC-UHFFFAOYSA-N 247.483 1.727 0 50 BDAA CCc1nc(C)cc(N2CC[C@H](C(=O)O)C2)n1 261543687 DFTKOKGMFRRPQP-VIFPVBQESA-N 235.287 1.258 0 50 BDAA C[C@H](C(=O)O)N(C(=O)C[C@H]1C=CCC1)C1CC1 262392652 FZYHKWIWCAFDHF-ZJUUUORDSA-N 237.299 1.807 0 50 BDAA COC1(C[C@H](C)N[C@H]2CCCNC2=O)CCC1 333538359 KPVIOKHUABBVRV-QWRGUYRKSA-N 240.347 1.202 0 50 BDAA COC(=O)c1cc(O)c(F)c(OC)c1 214208138 BCBAIGKHCYOLOL-UHFFFAOYSA-N 200.165 1.327 0 50 BDAA O=C(N1CCCO1)C1(C(F)(F)F)CCC1 334578070 HMZOYTDYGZKXRX-UHFFFAOYSA-N 223.194 1.883 0 50 BDAA CCn1c(C(=O)OC)cnc1Br 142610724 IROBWRMFXVLSEI-UHFFFAOYSA-N 233.065 1.452 0 50 BDAA COC(=O)c1coc(-c2ccncc2)n1 144946452 JTCJLRVEXUIFJE-UHFFFAOYSA-N 204.185 1.523 0 50 BDAA O=Cc1cnccc1-c1ccc(C(=O)O)o1 725260996 DOBFKDJKFGNSRF-UHFFFAOYSA-N 217.180 1.852 0 50 BDAA CC(C)[C@H](C)N(C)C(=O)C1(S(C)(=O)=O)CC1 408278682 XPKFNMYOJKCTRR-VIFPVBQESA-N 247.360 1.067 0 50 BDAA CO[C@](C)(C1CC1)[C@H](C)Nc1ccnc(C)n1 408521384 RIOKADGFEVVCBC-ZANVPECISA-N 235.331 2.401 0 50 BDAA CCO[C@H]1C[C@@](CO)(NC(=O)C2CC2)C1(C)C 188884951 CEHAXMDBOHRJFV-GWCFXTLKSA-N 241.331 1.079 0 50 BDAA Cc1occc1[S@](=O)CC(=O)c1ccc[nH]1 189639572 LTRJSBIIOVMQTC-MRXNPFEDSA-N 237.280 1.907 0 50 BDAA CC(C)c1ccc(N2C[C@H]3C[C@@H](O)C[C@H]3C2)nn1 1857685278 GRBCDOLJTGYYCZ-ZSBIGDGJSA-N 247.342 1.807 0 50 BDAA c1c[nH]c(-c2nccn2C[C@@H]2CCCOC2)n1 1875251146 NUQGWBGISYQNRH-JTQLQIEISA-N 232.287 1.700 0 50 BDAA CC(C)(O)C(C)(C)OB(O)C1=CCSCC1 169980752 IROQUHTUZHRREE-UHFFFAOYSA-N 244.165 1.636 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2CC[C@H]1C[C@@H]2O 230570497 FNZOIHBLVUIGLG-UTLUCORTSA-N 227.304 1.767 0 50 BDAA in-vitro CCN(CC)C(=O)c1cccc(C(=O)O)c1 5845978 PXXLQQDIFVPNMP-UHFFFAOYSA-N 221.256 1.867 0 50 BDAA Cc1cc(C)c(C(=O)N(C)C2CCNCC2)o1 237101212 SYQNLDCGQPTYSE-UHFFFAOYSA-N 236.315 1.720 0 50 BDAA COc1cnc(F)c(CNC(C)(C)CO)c1 864096006 TVKIFQJMCPSZOF-UHFFFAOYSA-N 228.267 1.090 0 50 BDAA Cc1cc(=O)cc(C)n1-[n+]1ccccc1 5378570 FUTOXZTZCKBBOU-UHFFFAOYSA-N 201.249 1.064 0 50 BDAA CC(=O)CC(=O)NCCc1ccccc1 564133 XBSYBARUVKLDGG-UHFFFAOYSA-N 205.257 1.324 0 50 BDAA in-vitro c1ccc2oc(NC[C@H]3COCO3)nc2c1 408522560 BGQLZNBVNKOPOK-QMMMGPOBSA-N 220.228 1.613 0 50 BDAA COC(=O)Nc1snc(C)c1C(=O)O 4218675 KPDHESFSNZDKBH-UHFFFAOYSA-N 216.218 1.328 0 50 BDAA in-vitro CSCC[C@H](NC(=O)C1CCC1)C(=O)O 21954221 VASGPHAXPISJOD-QMMMGPOBSA-N 231.317 1.109 0 50 BDAA CCn1ccc(C(=O)NCc2ccc(C)n2C)n1 1262569424 YGCXRWXIWOPYLX-UHFFFAOYSA-N 246.314 1.480 0 50 BDAA C[C@@H]1CC(=O)N(Cc2ccc(F)c(F)c2)C1=O 134737342 NHHUCYBFPPCWHZ-SSDOTTSWSA-N 239.221 1.860 0 50 BDAA O=C(C1=C[C@@H]2CCCCC[C@H]12)N1CC[C@H](O)C1 1875306560 KHSKKUUONVDYOL-SRVKXCTJSA-N 235.327 1.716 0 50 BDAA COC(=O)[C@H](O)c1ccc(NC(=O)C2CC2)cc1 1875320392 BIABHZPCCCGGTQ-LLVKDONJSA-N 249.266 1.242 0 50 BDAA O=C([C@H]1CC12CCCCC2)N1C[C@@H](O)C2(CC2)C1 334919021 MONVIOAFIKHOLD-VXGBXAGGSA-N 249.354 1.940 0 50 BDAA CC1(C)CO[C@H]1CNC(=O)N1CCCCC1 2325783755 ZCKFJBMLXWACLJ-JTQLQIEISA-N 226.320 1.607 0 50 BDAA CCC1CCC(N(CCO)CCO)CC1 213211 ABCIXUZKNXTYFD-UHFFFAOYSA-N 215.337 1.242 0 50 BDAA COC(=O)Cn1c(=O)oc2ccc(C)cc21 810182 GGWKDPZYWQJBIZ-UHFFFAOYSA-N 221.212 1.076 0 50 BDAA COC(=O)CCN[C@@H](C)c1ccccc1 2566585 ZCYLXTDMFSPRNF-JTQLQIEISA-N 207.273 1.900 0 50 BDAA CC(C)N1C=C(C(=O)O)C(=O)[C@H]2C=CC=C[C@H]21 1186847 MLYWEMXZEYVBLB-GXSJLCMTSA-N 233.267 1.359 0 50 BDAA O=C1NC(=O)[C@@]23CC=CC[C@]12CCCC3 100971966 GQWDTBUFUCDDTJ-RYUDHWBXSA-N 205.257 1.540 0 50 BDAA Cc1nccn1Cc1ccc(NC(N)=O)cc1 8706511 HOZFPMQFLBHTAT-UHFFFAOYSA-N 230.271 1.730 0 50 BDAA C[C@]12CCC(=O)[C@@H]3O[C@]31CCC21OCCO1 101142024 UJUFLKALLQWXQT-GARJFASQSA-N 224.256 1.030 0 50 BDAA OC[C@@H](O)COc1ccc(Cl)cc1 135 MXOAEAUPQDYUQM-MRVPVSSYSA-N 202.637 1.072 0 50 BDAA biogenic,world OCc1cc(OCc2ccccc2)no1 33835254 HHYMUVTUFJYDSQ-UHFFFAOYSA-N 205.213 1.746 0 50 BDAA Cc1c2n(c(=O)n1C1CCCCC1)CCNC2 72233413 FPAXRUBLXRLBFQ-UHFFFAOYSA-N 235.331 1.567 0 50 BDAA FC(F)Cn1ccc(NCC2=CCCOC2)n1 127898723 LMTNDLAWDMMFAF-UHFFFAOYSA-N 243.257 1.907 0 50 BDAA O=C(NCC(F)F)N[C@H]1C=CCCC1 156332750 BVWQBIJLEDLVJW-ZETCQYMHSA-N 204.220 1.659 0 50 BDAA CCOc1cc(N2CCOCC2)ccc1N 74938211 KGYSUUTWBWYMPY-UHFFFAOYSA-N 222.288 1.504 0 50 BDAA O=C1C[C@H](C(=O)O)C[C@@H](C(F)(F)F)C1 225754951 SEXJGZPRVAVSIY-RFZPGFLSSA-N 210.151 1.619 0 50 BDAA COC(=O)c1cc2cc[nH]c2cc1OC 85210702 OXVBFGGHYOUQIM-UHFFFAOYSA-N 205.213 1.963 0 50 BDAA C[C@H](O)[C@@H]1COCCN1C(=O)OC(C)(C)C 198509762 QEHPTNBZJUDZGO-IUCAKERBSA-N 231.292 1.003 0 50 BDAA CN(Cc1cncc(F)c1)[C@@H]1CCC[C@H]1O 286277761 BOQSZWPLCAJLPM-VXGBXAGGSA-N 224.279 1.566 0 50 BDAA C[C@H](O[C@@H]1CCCCO1)C(C)(C)CO 43214675 IXIGGJJMBSLKPK-VHSXEESVSA-N 202.294 1.937 0 50 BDAA O=c1ncc(Br)cn1CC1CC1 255187304 CQGPBUVRISRPKA-UHFFFAOYSA-N 229.077 1.416 0 50 BDAA C[C@H](Cn1cncn1)C(=O)N(C)Cc1ccoc1 827627985 GBAGWHXENRASLB-SNVBAGLBSA-N 248.286 1.166 0 50 BDAA Cc1cc(N(C)CCCN2CCOCC2)ccn1 825281187 BTOWWVYZTMWAMF-UHFFFAOYSA-N 249.358 1.549 0 50 BDAA CC(C)Oc1cc(-n2cccn2)ccc1C(=N)N 585139220 CFQUMDRCTTWNGT-UHFFFAOYSA-N 244.298 1.944 0 50 BDAA O=Cc1ccc(-c2cnc(C(=O)O)nc2)o1 675070085 PDUTXBLAEVAIAQ-UHFFFAOYSA-N 218.168 1.247 0 50 BDAA C[C@H](N)c1ccc(-c2cnc(C(=O)O)nc2)cc1 675070531 ZTAAYBBYKLDCRM-QMMMGPOBSA-N 243.266 1.862 0 50 BDAA O=C(O)CCn1ccc(=O)c2cc(F)ccc21 62718815 NEASRPXBNICJPZ-UHFFFAOYSA-N 235.214 1.615 0 50 BDAA in-vitro CNC(=O)CCc1ncc(C(C)(C)C)o1 274927042 ZGIURUYFIWWOSS-UHFFFAOYSA-N 210.277 1.651 0 50 BDAA c1cn(C[C@@H]2CCCN2Cc2cc[nH]c2)cn1 170603120 DPALHKLDBCUSEW-ZDUSSCGKSA-N 230.315 1.876 0 50 BDAA CCc1ncc(NC(=O)[C@@H]2CCCO[C@H]2C)cn1 189644086 TVUXTMXICMKIHA-GXSJLCMTSA-N 249.314 1.793 0 50 BDAA C[C@@](O)(c1nc(-c2ccnc(O)c2)no1)C1CC1 585120286 DMRANFHJEUOINS-LBPRGKRZSA-N 247.254 1.455 0 50 BDAA CC(C)COC(=O)N1[C@@H]2CNC[C@@H]2C[C@H]1C 216241655 RYIGOQFWMTVKTB-OUAUKWLOSA-N 226.320 1.461 0 50 BDAA in-vitro COCCN[C@H](C)Cc1ccc(F)cc1 3680939 PCRMPYNSGZWFMH-SNVBAGLBSA-N 211.280 1.993 0 50 BDAA Cc1cc(C(=O)NC2(C(F)F)CC2)n(C)n1 334404251 IUAXQFSXOJQAHJ-UHFFFAOYSA-N 229.230 1.256 0 50 BDAA O=C(N1CCC(CF)CC1)C1(O)CCCC1 334545168 ZTRDZXFGNHDTQM-UHFFFAOYSA-N 229.295 1.500 0 50 BDAA C[C@@H](NC(=O)OC(C)(C)C)[C@@H]1CCNC1 34225718 HJUZGKGDCUOVML-RKDXNWHRSA-N 214.309 1.509 0 50 BDAA in-vitro O=C(O)[C@@H]1CCC[C@@H](C(=O)Nc2ncccn2)C1 111471017 XRRYLMGQLSFZNV-RKDXNWHRSA-N 249.270 1.306 0 50 BDAA C=CC(=O)Nc1ccccc1[C@@H]1CCC(=O)N1 863971129 GLFZZMRAMUGMLD-NSHDSACASA-N 230.267 1.762 0 50 BDAA C=CC(=O)Nc1nc(C)c2c(n1)CCCC2 863971210 JHCRWONSICNLOS-UHFFFAOYSA-N 217.272 1.788 0 50 BDAA Cn1ccc(CNC[C@H]2CCc3nccn3C2)c1 275433726 FKPGRDAADWWQMC-GFCCVEGCSA-N 244.342 1.574 0 50 BDAA CCOC(=O)[C@@H]1CNC(=O)C[C@@H]1c1ccccc1 71774354 MGOQWXRDOPDWTL-VXGBXAGGSA-N 247.294 1.469 0 50 BDAA [O-][n+]1ccc([C@H](O)c2ccccc2)cc1 336981 CVZKUOJQOVCTKE-GFCCVEGCSA-N 201.225 1.402 0 50 BDAA CCSc1nnc(NC(=O)C2CC2)s1 196546 NFVNRKPKMKFTGD-UHFFFAOYSA-N 229.330 1.999 0 50 BDAA Cc1nc2sc3c(c2c(=O)n1N)CC[C@H](C)C3 291866 CRMSMSNBTURPKP-LURJTMIESA-N 249.339 1.605 0 50 BDAA CC(C)(C)NC(=O)[C@H]1CC(=O)OC1(C)C 477889 WMQVXLKQFLSCJV-SSDOTTSWSA-N 213.277 1.243 0 50 BDAA CC(=O)N[C@H]1C(=O)N(C)c2ccc(Cl)cc21 1057617 TZAGWNOMRDGTBS-SNVBAGLBSA-N 238.674 1.494 0 50 BDAA O=Cc1sc(N2CCOCC2)nc1Cl 2507510 PXXGEJVHSHQARO-UHFFFAOYSA-N 232.692 1.446 0 50 BDAA in-vitro CC(=O)Oc1cccc2ccc(=O)[nH]c12 3832601 UTMRKCQYCLEKDL-UHFFFAOYSA-N 203.197 1.453 0 50 BDAA COc1cc(N)ccc1I 28278620 UZGFJRXMIDJYJK-UHFFFAOYSA-N 249.051 1.882 0 50 BDAA CCCNC(=O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O 245240670 RHFHIRIZGUBNHQ-AXTSPUMRSA-N 223.272 1.036 0 50 BDAA CCc1cc(NC(=O)N(CC)C2CC2)n(C)n1 116513084 CDWWHYMDTDCYSG-UHFFFAOYSA-N 236.319 1.999 0 50 BDAA Cn1c2ccccc2c2oc(C(=O)O)cc(=O)c21 28255480 RNLKZNUNWYKYRF-UHFFFAOYSA-N 243.218 1.983 0 50 BDAA COC(=O)c1cc(O)c2cn(C)nc2c1 116934079 ULHABDDGDNFKDY-UHFFFAOYSA-N 206.201 1.066 0 50 BDAA Cc1cccn2c(CN[C@@H](C)CO)cnc12 65508144 FLKFVLLPLAPAAU-JTQLQIEISA-N 219.288 1.113 0 50 BDAA O=C(O)[C@H]1CCCCN1C(=O)[C@H]1C[C@H]1C1CC1 238046545 KLWLTLSVYMVIRW-GARJFASQSA-N 237.299 1.498 0 50 BDAA Cc1onc(CO)c1C(=O)Nc1nccs1 168594 DZQPIRPUROKLIN-UHFFFAOYSA-N 239.256 1.184 0 50 BDAA Cc1cccc(CN(C)C[C@@H]2COCCO2)c1 216049158 GJDLPPZKOOIBDA-CQSZACIVSA-N 235.327 1.842 0 50 BDAA Cc1n[nH]cc1CN1CCC[C@@H](c2ccn[nH]2)C1 121289779 SIIAWZJGYCFOIT-LLVKDONJSA-N 245.330 1.821 0 50 BDAA CC(C)(C)OC(=O)N[C@H]1[C@H]2CC[C@@H](C2)[C@H]1CO 253369900 JQHBHTHANVXQHT-MMWGEVLESA-N 241.331 1.918 0 50 BDAA CC(C)(C)OC(=O)N[C@H]1CC[C@@H](CO)OC1 36439420 LKBZAGUOZDYGKG-IUCAKERBSA-N 231.292 1.051 0 50 BDAA O=C(COC(F)F)N1CCc2ccncc21 334462828 QSGSBMBVBFNKSR-UHFFFAOYSA-N 228.198 1.210 0 50 BDAA CC[C@](C)(CCO)NC(=O)c1ncccc1O 152832327 PLQMLSJFOGPNQV-GFCCVEGCSA-N 238.287 1.068 0 50 BDAA C[C@H]1C[C@H](c2nc(-c3ccon3)no2)CO1 329633814 XIIYRGNVQYPYKP-BQBZGAKWSA-N 221.216 1.617 0 50 BDAA Cc1cc(C(=O)NC2(CCO)CC2)co1 331425420 BSRQNFSOZOYIMM-UHFFFAOYSA-N 209.245 1.233 0 50 BDAA CN(C[C@@H]1C[C@H]2C=C[C@H]1C2)CC(C)(CO)CO 128052309 FDGNEVINVRESDI-AVGNSLFASA-N 239.359 1.121 0 50 BDAA C[C@]1(C(=O)O)Cc2ccccc2NC1=O 144416604 ZSTNDRNEHHDPQB-NSHDSACASA-N 205.213 1.272 0 50 BDAA CC(C)(C)OC(=O)N1CC(F)(F)[C@H]2NC[C@H]21 95630802 XLTKDPRBZWJZEZ-RQJHMYQMSA-N 234.246 1.213 0 50 BDAA CC(C)(C)OC(=O)c1cn(CF)c(=O)cn1 261507227 GPOMTFFTXSMAFV-UHFFFAOYSA-N 228.223 1.126 0 50 BDAA CC(=O)N1CC2(COc3ccccc3C2)C1 1940194770 NWVOHCPCCZKEBJ-UHFFFAOYSA-N 217.268 1.470 0 50 BDAA N=C1CC(=O)N(c2cc(F)cc(F)c2)N1 575601969 BXWGODORFJFQQU-UHFFFAOYSA-N 211.171 1.183 0 50 BDAA Cc1cc(=O)oc2c(CO)c(O)ccc12 828809063 NVNADPNTOMWBOS-UHFFFAOYSA-N 206.197 1.299 0 50 BDAA CC(C)c1cccc([C@@H](N)C2(O)CCNCC2)c1 958528078 IZTHUQCXTUHADL-CQSZACIVSA-N 248.370 1.924 0 50 BDAA O=Cc1ccc(-n2cnc(C(=O)O)c2)cc1 675068346 OIVXZDILAPTFOY-UHFFFAOYSA-N 216.196 1.383 0 50 BDAA Cc1cccc(NC(=O)NN2CCC[C@H]2CO)c1 585118766 BAPYMZIMEIYIQF-LBPRGKRZSA-N 249.314 1.488 0 50 BDAA CCC1CCN(C(=O)Cc2cnoc2)CC1 585129779 WBXAINYULHHZOM-UHFFFAOYSA-N 222.288 1.866 0 50 BDAA CCOc1ccnc(NC(=O)[C@@H]2CCOC2)c1 1857710136 JCADRBVOQXEBQL-SECBINFHSA-N 236.271 1.455 0 50 BDAA O=C(O)[C@@H]1CS[C@@H](Cc2ccccc2)N1 6240254 SNFSDSLKMQQXDU-UWVGGRQHSA-N 223.297 1.345 0 50 BDAA in-vitro CC[C@H](C)NC(=O)[C@@H]1CCCC[C@@H]1C(=O)O 10120475 WMPANUWJMFSCAC-AEJSXWLSSA-N 227.304 1.792 0 50 BDAA in-vitro COC(=O)[C@H]1CCc2nnc(C(C)(C)C)n2C1 261122435 JSEMBNFNRCCTCF-QMMMGPOBSA-N 237.303 1.311 0 50 BDAA C=CC(=O)N1CCC(c2cccnc2)CC1 863971112 FRJUQCJAGZHPEK-UHFFFAOYSA-N 216.284 1.974 0 50 BDAA COC(=O)N1C(=O)c2ccccc2C1=O 5320179 KRLWOFRQXDUIKD-UHFFFAOYSA-N 205.169 1.049 0 50 BDAA CC1=NN(c2ccccc2)C(=O)[C@]1(C)N 19873605 YTSDCXNSGFKLHG-LLVKDONJSA-N 203.245 1.127 0 50 BDAA CC(C)(C)OC(=O)N1CCC[C@H](F)C(=O)C1 110916208 WIJMFJCEVOJLQM-QMMMGPOBSA-N 231.267 1.925 0 50 BDAA in-vitro NCc1ccccc1I 2563300 RHQNNLRITZIWGM-UHFFFAOYSA-N 233.052 1.750 0 50 BDAA in-vitro Cc1ccc(NC(=O)/C=C\C(=O)O)cc1 4551172 VLWFSWMZGGZHGD-SREVYHEPSA-N 205.213 1.574 0 50 BDAA in-vitro COc1ccccc1OCCNC(C)=O 4782641 LYUSMRCJQLYGGS-UHFFFAOYSA-N 209.245 1.210 0 50 BDAA in-vitro C[C@@]1(NC(=O)c2ccc(C(=O)O)cc2)CCOC1 164865605 YMADMHKAPGYWJT-CYBMUJFWSA-N 249.266 1.294 0 50 BDAA O=C(O)[C@H]1CCCC[C@@H]1C1CCNCC1 1857778283 UZQBWGINWXITJU-MNOVXSKESA-N 211.305 1.877 0 50 BDAA CCc1cc(N[C@H](CO)c2ccccn2)ncn1 952881474 HTFRRNGOQDXCTI-GFCCVEGCSA-N 244.298 1.580 0 50 BDAA O=C(Nc1cnn[nH]1)[C@H]1CC[C@@H]2[C@H](C1)C2(F)F 1875284426 UJRHJHWRAJFBTC-XVMARJQXSA-N 242.229 1.425 0 50 BDAA C=CC(=O)Nc1cn(C)nc1OC(C)C 1775997181 BFNIIRGKKMREGM-UHFFFAOYSA-N 209.249 1.332 0 50 BDAA O=C(Nc1ccc(Cl)nc1)N1CC[C@H](O)C1 181250790 WEWYULZITTXBOE-QMMMGPOBSA-N 241.678 1.334 0 50 BDAA O=C(N[C@@H]1CCN2CCCC[C@@H]12)c1ccncc1 298516909 VLSCMGJANNLQQP-OLZOCXBDSA-N 245.326 1.438 0 50 BDAA C[C@]1(C(=O)O)CCN(C(=O)[C@@H]2C[C@H]2C2CC2)C1 329201922 CCHXZLYGIXMYLU-CWSCBRNRSA-N 237.299 1.356 0 50 BDAA Cn1cc(C[C@@H]2CCN(Cc3ncc[nH]3)C2)cn1 370009996 OORUKGRKTGTOQC-NSHDSACASA-N 245.330 1.208 0 50 BDAA CCc1ncnc(NCc2nn(C)cc2C)c1F 723496959 WTPWDXKCRNKJTJ-UHFFFAOYSA-N 249.293 1.832 0 50 BDAA NC(=O)c1cc(Cl)c(Cl)cc1C(N)=O 56955 KGIXKEAUEDTQOE-UHFFFAOYSA-N 233.054 1.191 0 50 BDAA COc1ccc2c(c1)SCC(=O)N2C 366935 WOKMMBAQSMHGQU-UHFFFAOYSA-N 209.270 1.764 0 50 BDAA CN1C(=O)CN(c2ccccc2)C1=S 464444 SPMDYTHSTVSEOI-UHFFFAOYSA-N 206.270 1.250 0 50 BDAA Cn1cc(Cl)c(C(=O)Nc2ccncc2)n1 467611 HXNAAYXRKDQIDM-UHFFFAOYSA-N 236.662 1.721 0 50 BDAA Cc1csc(NC(=O)[C@H]2CCCO2)n1 804582 SWNODYXBFHSYPR-SSDOTTSWSA-N 212.274 1.569 0 50 BDAA CCC(=O)N[C@@H](O)C(=O)c1ccc(C)cc1 1462052 GNBXQOLVWAOSHO-LBPRGKRZSA-N 221.256 1.022 0 50 BDAA CCOC(=O)N[C@H](O)C(Cl)(Cl)Cl 1665396 ITMSAWKLJVGBIT-GSVOUGTGSA-N 236.482 1.421 0 50 BDAA in-man COC(=O)COc1ccccc1Cl 1692358 YYIVSMALRQWADH-UHFFFAOYSA-N 200.621 1.892 0 50 BDAA COc1ccc(-c2nnc(N)s2)c(OC)c1 2387698 AAUWKUOASVXTPN-UHFFFAOYSA-N 237.284 1.805 0 50 BDAA O=C(O)[C@H]1CCN(c2ccc(F)cc2F)C1=O 2520441 XZCPPUWLPIPNED-ZETCQYMHSA-N 241.193 1.402 0 50 BDAA CC(C)(C(=O)O)n1cc(Br)cn1 2535179 FDFLFWTVMKIZMX-UHFFFAOYSA-N 233.065 1.465 0 50 BDAA O[C@@]1(C(F)(F)F)ON=C2CCCC[C@@H]21 4290209 JQNKEFXTOKUFER-CAHLUQPWSA-N 209.167 1.814 0 50 BDAA COc1ccc(C(=S)N2CCNCC2)cc1 4318422 FPEZNMUNQZAXNM-UHFFFAOYSA-N 236.340 1.276 0 50 BDAA CN(C)CCOC(=O)Cc1ccccc1 4723173 KJAORRLXEXMTSY-UHFFFAOYSA-N 207.273 1.334 0 50 BDAA CCCCCC(=O)NC1CCN(C)CC1 4750158 AZKAMYNBAIGQAA-UHFFFAOYSA-N 212.337 1.777 0 50 BDAA CCOC(=O)CSc1nnc(C)n1C(C)C 6731213 GYLCNBDAHCGEJL-UHFFFAOYSA-N 243.332 1.823 0 50 BDAA CCOc1ccc(Cc2c(O)ncnc2O)cc1 8660914 SKQFJXSIANMQEA-UHFFFAOYSA-N 246.266 1.877 0 50 BDAA COC(=O)C12CCC(C(=O)O)(CC1)CC2 20357948 KBZVAQVEHVGIEI-UHFFFAOYSA-N 212.245 1.585 0 50 BDAA CC(C)c1nccn1CCCN[C@H](C)CO 65507995 KYJTWOOVPHBJQB-LLVKDONJSA-N 225.336 1.367 0 50 BDAA CNC(=O)C(C)(C)CN[C@@H](C)C1(C)CC1 134886979 LPYVYOFNRFLOEF-VIFPVBQESA-N 212.337 1.537 0 50 BDAA Nc1nc2cc(C(F)(F)F)ccc2c(=O)[nH]1 25970112 YKRJERFQSDIWPH-UHFFFAOYSA-N 229.161 1.524 0 50 BDAA N[C@@H]1CN(C(=O)OCc2ccccc2)C[C@H]1F 71654958 AVWBDFXDXCRQCS-GHMZBOCLSA-N 238.262 1.304 0 50 BDAA CC(C)(C)OC(=O)N[C@H]1CCC[C@H]1O 5714472 CGZQRJSADXRRKN-JGVFFNPUSA-N 201.266 1.425 0 50 BDAA in-vitro COC(=O)[C@@H](c1ccccc1)N1CCCC1 72588806 NVTLFQBLMSATNO-GFCCVEGCSA-N 219.284 1.997 0 50 BDAA CCOC(OCC)[C@@H](O)CSCC 71774083 QRLUSFRIZFDHDF-QMMMGPOBSA-N 208.323 1.500 0 50 BDAA O=S(=O)(N[C@@H]1CCCC[C@H]1F)C1CC1 334897895 LFWGFCKKKRZOMY-RKDXNWHRSA-N 221.297 1.349 0 50 BDAA Cn1nccc1CN1CCC[C@@H](c2ccn[nH]2)C1 121257641 FCWHYMOAQSKIIW-LLVKDONJSA-N 245.330 1.523 0 50 BDAA Brc1cnc(N2CCCC2)cn1 38540597 OJPYLBAZSVUCNX-UHFFFAOYSA-N 228.093 1.839 0 50 BDAA COc1cc(Cl)ccc1N1CCNCC1 34751398 YSEWXFSLNGJJAO-UHFFFAOYSA-N 226.707 1.758 0 50 BDAA C[C@@]1(c2nc(-c3ccon3)no2)C[C@@H]1F 333468403 HUNNCYSKAZPBFO-IMTBSYHQSA-N 209.180 1.724 0 50 BDAA Cc1cn(C)nc1I 86789493 DZKLEICJWIZWGU-UHFFFAOYSA-N 222.029 1.333 0 50 BDAA c1ccc(-c2noc([C@@H]3CNCCO3)n2)cc1 43705203 DZVIQWMODHUUFR-JTQLQIEISA-N 231.255 1.398 0 50 BDAA COC(=O)c1ccnc(N)c1C(F)(F)F 238323688 WSLNACVOKVEUIQ-UHFFFAOYSA-N 220.150 1.469 0 50 BDAA O=C(c1ccc[nH]1)N1CCC[C@H](O)CC1 382201328 JJBDALPYTGRUQO-VIFPVBQESA-N 208.261 1.002 0 50 BDAA CC1(S(=O)(=O)N2CCC=C(F)C2)CC1 336265005 USHLSOPQTSXCNW-UHFFFAOYSA-N 219.281 1.428 0 50 BDAA O=C(O)c1cc2c(Cl)nc(Cl)nc2[nH]1 238637746 PLENHKVVLSUDKQ-UHFFFAOYSA-N 232.026 1.963 0 50 BDAA CN(CCn1ccnc1)c1cc(C2CC2)ncn1 91690432 RLPZHXDPKCXYLK-UHFFFAOYSA-N 243.314 1.687 0 50 BDAA c1cncc(CCc2nc([C@@H]3CCOC3)no2)c1 96164165 AMNCQJNDZCDODI-LLVKDONJSA-N 245.282 1.754 0 50 BDAA COC(=O)C(=O)c1cn2c3c(cccc13)CCC2 95080536 ALUMSXHHLXAQTD-UHFFFAOYSA-N 243.262 1.943 0 50 BDAA Nc1cc(CN2CCC(CF)CC2)ccn1 295203800 VPTUHNCZQUFYEO-UHFFFAOYSA-N 223.295 1.845 0 50 BDAA O=C(O)C(=O)c1ccccc1OC(F)F 258220991 QDCMQZQTCHLELV-UHFFFAOYSA-N 216.139 1.555 0 50 BDAA C[C@@H](N)CCn1ccnc1-c1cccc(O)c1 1940196243 UTWURLLCDRCBID-SNVBAGLBSA-N 231.299 1.993 0 50 BDAA NC(=O)CNCCCc1cc(Cl)ccc1O 396176056 WCUUIZKLTDHREU-UHFFFAOYSA-N 242.706 1.053 0 50 BDAA CCCc1cnc(N(C)C[C@H]2CCOC2)nc1 670456502 JXRPMLNCMPBDES-GFCCVEGCSA-N 235.331 1.902 0 50 BDAA Clc1ccnc(I)n1 143159687 JDQCCKDSHUGCOH-UHFFFAOYSA-N 240.431 1.735 0 50 BDAA CC[C@]1(C)NC(=O)c2ccccc2NC1=O 86918622 GCPFKYPINSPGSN-LBPRGKRZSA-N 218.256 1.537 0 50 BDAA in-vitro CCCN1CC(=O)N(c2ccc(F)cn2)C1=O 408516983 HKGRLTZTAJPFJT-UHFFFAOYSA-N 237.234 1.399 0 50 BDAA CC1(C(=O)NCc2ccccc2F)COC1 272783154 ZIDLMCRXCJWCRA-UHFFFAOYSA-N 223.247 1.478 0 50 BDAA CC[C@]1(C(=O)N(C)C[C@H](C)COC)CCCN1 170082405 WPAFOSUDCDXRTI-WCQYABFASA-N 242.363 1.260 0 50 BDAA CC/C=C/CCN[C@@H]1CCCC[C@@H]1C(N)=O 189453674 FYOCGYMPEGJKNM-HEKLCECKSA-N 224.348 1.976 0 50 BDAA CCCCCOCC(=O)N1CC(OCCF)C1 585127316 XBDMBBWEZFZEDF-UHFFFAOYSA-N 247.310 1.390 0 50 BDAA CC[C@@H](C(=O)Nc1cnn(C)c1C)n1cccn1 1506415972 FNFUFJAFSHJMJL-NSHDSACASA-N 247.302 1.515 0 50 BDAA O=C1C[C@H]2NCC[C@H]2N1CCCc1ccccc1 1857687949 MRYCGQKNYFHZDD-ZIAGYGMSSA-N 244.338 1.582 0 50 BDAA COC(=O)[C@@H]1CCn2c(nnc2-c2ccc[nH]2)C1 601045530 WBTDRRQNCPMQTD-MRVPVSSYSA-N 246.270 1.009 0 50 BDAA O=C(O)[C@H]1CCCN(c2ccccn2)C1 4384476 QZQCXIGVFAOJNE-VIFPVBQESA-N 206.245 1.383 0 50 BDAA in-vitro CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)C(O)O 4826654 BWZMJRSMHQDFIT-OPRDCNLKSA-N 230.304 1.301 0 50 BDAA in-vitro CC1(C)[C@@H](O)C[C@H]1NC(=O)C1(CF)CCC1 335504303 UIFGWAAKHAEYKJ-BDAKNGLRSA-N 229.295 1.402 0 50 BDAA COC(=O)c1ccc(Br)[nH]1 13379818 ZYBOXSDTMZRWBC-UHFFFAOYSA-N 204.023 1.564 0 50 BDAA in-vitro COc1c(F)cc(C(=O)O)c(F)c1F 21982525 SGQBBRRGMRJQPE-UHFFFAOYSA-N 206.119 1.811 0 50 BDAA in-vitro O=C1CCC[C@@H]1C(=O)NCc1ccccc1 36439004 JAVBITZFJGUZTL-NSHDSACASA-N 217.268 1.672 0 50 BDAA in-vitro C[C@@H](NC(=O)c1ccccc1)[C@H]1CCCO1 6729595 YASBDOYYGZEVOL-ZYHUDNBSSA-N 219.284 1.984 0 50 BDAA CC[C@]12C[C@H]1CN(C(=O)c1nc(N)[nH]c1C)C2 1775979919 PULFDOTVMLGSBB-QPUJVOFHSA-N 234.303 1.172 0 50 BDAA CCOc1ccccc1NC(=O)[C@H]1CCC(=O)N1 12404700 AJNCMTXSDFIPBY-SNVBAGLBSA-N 248.282 1.302 0 50 BDAA CNC(=O)c1cc(Br)ccc1F 19441736 VIEWWZLMNKKIGQ-UHFFFAOYSA-N 232.052 1.948 0 50 BDAA CC(=O)Nc1ccc(Br)cn1 343408 MJFCOXATGBYERZ-UHFFFAOYSA-N 215.050 1.803 0 50 BDAA in-vitro CCS[C@@H]1CCC[C@H]1NCCC(=O)NC 233839885 GSTKSZOSMKSBOY-NXEZZACHSA-N 230.377 1.386 0 50 BDAA CC(C)Cc1cc(N2C[C@@H]3C[C@@]3(CO)C2)ncn1 865711626 PMJLMQDMGZJGTK-FZMZJTMJSA-N 247.342 1.494 0 50 BDAA Cc1cccn2cc(Cn3c(C)noc3=O)nc12 1875391548 AFVYWHWTUUKGHS-UHFFFAOYSA-N 244.254 1.149 0 50 BDAA C=CC(=O)N[C@@H](c1ccc(F)cc1)c1ncc[nH]1 1776003164 DDKOHYAYMIXROM-LBPRGKRZSA-N 245.257 1.940 0 50 BDAA Cc1nc(C)n(CCC(=O)Nc2ccccc2)n1 32498246 AMUBBQWHTBQOLC-UHFFFAOYSA-N 244.298 1.924 0 50 BDAA CCc1ccc(CN2CC[C@](O)(CO)C2)s1 313637747 MLWYCNFTDWNRMT-GFCCVEGCSA-N 241.356 1.240 0 50 BDAA Cc1ncsc1Cn1cc(F)ccc1=O 334490730 UYXCEASQBGXPIH-UHFFFAOYSA-N 224.260 1.801 0 50 BDAA Cc1ccc(NC(=N)NC(=N)N)cc1Cl 89482 LIIRNJNGOKYCIP-UHFFFAOYSA-N 225.683 1.478 0 50 BDAA CCN1C(=O)CN(c2ccccc2)C1=S 174847 UYPCZQJGNPASBR-UHFFFAOYSA-N 220.297 1.640 0 50 BDAA O=C(O)CC[P@@](=O)(O)CN1CCCCC1 186024 YSMXKACOTLCUTQ-UHFFFAOYSA-N 235.220 1.175 0 50 BDAA NC(=O)[C@@H]1CCCN(CC2CCCCC2)C1 217812 GFLFGLIJRVRQSR-GFCCVEGCSA-N 224.348 1.764 0 50 BDAA O=C1C[C@@H](c2c[nH]c3ccccc23)C(=O)N1 310582 VNQNEQQYAIPCAQ-QMMMGPOBSA-N 214.224 1.298 0 50 BDAA CCOC(=O)c1c(C)nc(C)c(CO)c1C 392949 ZYOAVPYEOFPCFE-UHFFFAOYSA-N 223.272 1.676 0 50 BDAA COCn1c([C@H](C)O)nc2ccccc21 455888 YCMLBVYRMIEPNJ-QMMMGPOBSA-N 206.245 1.694 0 50 BDAA COc1ccc(N[C@@H]2C=CS(=O)(=O)C2)cc1 1232258 MMHNAFPMTMYROC-SNVBAGLBSA-N 239.296 1.418 0 50 BDAA Nc1nc(SCc2ccc(F)cc2)n[nH]1 8917302 KFODOZBFEBUCEF-UHFFFAOYSA-N 224.264 1.818 0 50 BDAA O=C(c1nc(C2CC2)n[nH]1)c1cccs1 65528560 CHADJWLKQFGBQK-UHFFFAOYSA-N 219.269 1.975 0 50 BDAA CCc1c(C)nn(-c2nc(C)cc(C)n2)c1O 100096861 VHICEXQLBAPPRW-UHFFFAOYSA-N 232.287 1.856 0 50 BDAA O=c1oc2cccnc2n1CCCCCCO 134595250 OVXDHCKMUYXATR-UHFFFAOYSA-N 236.271 1.542 0 50 BDAA COC(=O)[C@@H](C)CN(C)[C@@H](C)c1noc(C)n1 252527867 DOBNSAUZPPUMMQ-YUMQZZPRSA-N 241.291 1.180 0 50 BDAA COC(=O)c1c(C)n[nH]c1C(F)(F)F 67172949 HQQBHMGCKMNABI-UHFFFAOYSA-N 208.139 1.524 0 50 BDAA O[C@@H](CN1CCc2ccccc21)C(F)(F)F 1394279 VIHKSSVAVUUYPN-JTQLQIEISA-N 231.217 1.972 0 50 BDAA C[C@H](Cn1cccn1)C(=O)N(C)Cc1ccon1 216316697 QXHDWSDSLPZHPM-SNVBAGLBSA-N 248.286 1.166 0 50 BDAA CCCN(CC(=O)O)C(=O)/C=C/C(C)(C)C 123709762 NPOUKKMLHCYPHR-VOTSOKGWSA-N 227.304 1.912 0 50 BDAA C[C@@H]1CCC[C@H](NC(=O)c2nc[nH]n2)[C@@H]1C 4819323 PAIFKWRDWYOKLS-HLTSFMKQSA-N 222.292 1.359 0 50 BDAA CN1CC[C@H](C(=O)O)[C@H](Oc2ccccc2)C1 75172472 YSTBVGXHJYLGNH-NWDGAFQWSA-N 235.283 1.470 0 50 BDAA O=C(OCCN1CCCC1)[C@H](O)c1ccccc1 71774091 UVHQOLUSVCKAKJ-CYBMUJFWSA-N 249.310 1.359 0 50 BDAA C=CC(=O)N1CC[C@H](n2ncc3ccccc32)C1 328597901 JHGUVEVGTCVIGW-LBPRGKRZSA-N 241.294 1.996 0 50 BDAA COC(=O)c1ccc(N2CCCC2)nc1F 39961321 VRYUNSCOULEJPJ-UHFFFAOYSA-N 224.235 1.608 0 50 BDAA Cc1cccc(CN2CCCCS2(=O)=O)n1 333130206 AWOOEUUBESUJQA-UHFFFAOYSA-N 240.328 1.316 0 50 BDAA CCc1ccc(CN2C[C@@H](C)[C@H](C(N)=O)C2)cc1 284962516 WLWQSMCHGAJNAJ-BXUZGUMPSA-N 246.354 1.802 0 50 BDAA CCOc1ccc(CC(N)=O)cc1OC 86014452 AVLUVALVDMZRQI-UHFFFAOYSA-N 209.245 1.122 0 50 BDAA CC(C)(C)OC(=O)N[C@H]1C[C@@H](N)C1(C)C 95742917 LMCOQMMIAHCCFN-SFYZADRCSA-N 214.309 1.637 0 50 BDAA CCOc1cc(C(=O)O)c(Br)cn1 238261320 QXZUYOLHQYEFFP-UHFFFAOYSA-N 246.060 1.941 0 50 BDAA CS(=O)(=O)N1CCc2c(F)cccc21 334142120 MXZGGEKFVGEJPN-UHFFFAOYSA-N 215.249 1.148 0 50 BDAA COc1cc(CO)c(C(F)(F)F)cn1 238406415 SBKAFPFPGBMSRG-UHFFFAOYSA-N 207.151 1.601 0 50 BDAA CC(C)(C)OC(=O)NC1(C2CNC2)CC1 95743122 JVEKOTXBPDKXPQ-UHFFFAOYSA-N 212.293 1.263 0 50 BDAA Cn1cnc2cccc(Br)c2c1=O 90991494 CVMSMOMEDDRQKP-UHFFFAOYSA-N 239.072 1.696 0 50 BDAA C[C@H]1CN(C(=O)[C@H]2C[C@H]3C=C[C@H]2C3)C[C@@H](C)O1 243446704 NEZSMDLNKQUADI-PPCPHDFISA-N 235.327 1.834 0 50 BDAA COCC1(NC(=O)[C@H]2CC[C@@H](N)C2)CCCC1 534671558 KKHCRBQJKHNLEV-WDEREUQCSA-N 240.347 1.189 0 50 BDAA O=C1OCCN1[C@H]1CC[C@@H](C(=O)O)CC1 113698030 JUVBOWVBTAQBRE-ZKCHVHJHSA-N 213.233 1.082 0 50 BDAA Cc1cccnc1CCNC(=O)c1nccn1C 836234479 PXRUONJCZBJIMC-UHFFFAOYSA-N 244.298 1.096 0 50 BDAA CC(C)(C)c1cn(CCc2cn[nH]c2)nn1 1349919535 PDHSPRCHKFESHM-UHFFFAOYSA-N 219.292 1.541 0 50 BDAA COCCCS[C@H]1CCCCNC1=O 187941352 LPEKLQWQVZKAHI-VIFPVBQESA-N 217.334 1.425 0 50 BDAA Cc1ncc(Cl)c(NCc2cnn(C)c2)n1 1161849716 XSWDIBDNMPSWCB-UHFFFAOYSA-N 237.694 1.784 0 50 BDAA O=C(c1ccc(O)cc1)N1CC[C@H]2COCC[C@@H]21 1875271563 RGZXESUERPOQPG-AAEUAGOBSA-N 247.294 1.643 0 50 BDAA CC(=O)Nc1cccc(-c2nnco2)c1 106965 VDJAXLHOKIBKMF-UHFFFAOYSA-N 203.201 1.695 0 50 BDAA CCCC[C@H]1C=CCN1C(=O)c1cc(N)n[nH]1 1506402475 YUWUPKCSWQTPCX-VIFPVBQESA-N 234.303 1.563 0 50 BDAA Cc1cc(N(C)Cc2cnc(C)o2)n[nH]1 931566409 DOAAXOJBOPYYDB-UHFFFAOYSA-N 206.249 1.651 0 50 BDAA Cc1cccc(-c2nccn2[C@@H](C)CO)n1 1875247116 XNQDFMCDBVYWBN-JTQLQIEISA-N 217.272 1.807 0 50 BDAA CN1CCC[C@@H]1CCn1ccnc1-c1ncc[nH]1 1875249360 XOCQQGQWUKEPNQ-LLVKDONJSA-N 245.330 1.758 0 50 BDAA O=[S@@](O)c1ccc(C(F)(F)F)cn1 204191385 VXJQRIPEBZUAPA-UHFFFAOYSA-N 211.164 1.681 0 50 BDAA O=C(O)Cc1csc(-n2cccc2)n1 1519978 MMPMGAAYJDEKAT-UHFFFAOYSA-N 208.242 1.561 0 50 BDAA in-vitro O=C(O)CC[C@@H]1Cc2ccccc2NC1=O 8939815 WSLCTTTURUNBEO-SECBINFHSA-N 219.240 1.662 0 50 BDAA in-vitro COC(=O)c1ccc2c(C)n(C)nc2c1 261198031 VHVIJIVOYZYLAX-UHFFFAOYSA-N 204.229 1.668 0 50 BDAA CCN1CCN(C(=O)/C=C/c2ccc(C)o2)CC1 12408866 JDDDFGSICKRJDW-VOTSOKGWSA-N 248.326 1.765 0 50 BDAA CC[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)O 13682389 URIQZQGHAKCXFS-VIFPVBQESA-N 246.266 1.761 0 50 BDAA CN(C)C(=O)c1ccc(C2CCNCC2)nc1 19695350 JJWXUUUGIHDYTQ-UHFFFAOYSA-N 233.315 1.250 0 50 BDAA O=C(O)c1ccc(Cl)c(C(=O)O)c1 1601965 APLYBKHRTXFIBT-UHFFFAOYSA-N 200.577 1.736 0 50 BDAA in-vitro CC(=O)CC(=O)NCc1ccc2c(c1)OCO2 1626903 WNOBCCBHRGNWFB-UHFFFAOYSA-N 235.239 1.011 0 50 BDAA in-vitro CC(=O)c1ccc(S(=O)(=O)N(C)C)cc1 2581300 JJTSRGOGIDQHGO-UHFFFAOYSA-N 227.285 1.140 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CCC[C@H](CCN)C1 4202886 GYLAYRXNMUUXJS-SNVBAGLBSA-N 228.336 1.982 0 50 BDAA in-vitro Nc1ccc(OC(F)(F)F)cc1C(=O)O 8764144 UXNGDCBPIGOZFO-UHFFFAOYSA-N 221.134 1.866 0 50 BDAA in-vitro NCC[C@@H]1C(=O)Nc2ccc(Cl)cc21 20271955 GBOVZHSRGUTWQT-ZETCQYMHSA-N 210.664 1.725 0 50 BDAA in-vitro CN(C)C(=O)c1ccc(CN2CCCCC2)o1 929815845 QHMMAMDYMNABSK-UHFFFAOYSA-N 236.315 1.967 0 50 BDAA NCC(F)(F)Oc1cccc(C(=O)O)c1 1857783636 HQIOKRGDKCVWIN-UHFFFAOYSA-N 217.171 1.315 0 50 BDAA c1cc2cc(N[C@H]3CCOC3)c[nH]c-2n1 952994759 UXPZAQGNQUAXTC-VIFPVBQESA-N 203.245 1.715 0 50 BDAA O=c1c2cccnc2ncn1-c1ccccn1 1875301177 CKOGEVMYTXRMEB-UHFFFAOYSA-N 224.223 1.176 0 50 BDAA Cn1c(C(=O)OC(C)(C)C)cnc1C=O 1775956397 VFAJCZHBOJFVTO-UHFFFAOYSA-N 210.233 1.188 0 50 BDAA C=CC(=O)NCC[S@@](=O)c1ccccc1 1775999868 YQOPQXYWHLDWOF-OAHLLOKOSA-N 223.297 1.096 0 50 BDAA Cc1cc(C)nc(CN(C)CCn2cnnc2)c1 670433841 MKOPXHOIKFTONG-UHFFFAOYSA-N 245.330 1.422 0 50 BDAA COc1ccc(C(=O)N[C@@H]2CNC[C@@H]2C)c(C)c1 2325773352 OFGVLVJQLHPUAY-GXFFZTMASA-N 248.326 1.341 0 50 BDAA O=C(Nc1ccccc1)c1cccc(=O)o1 107436 WXLCJALZCQOYMW-UHFFFAOYSA-N 215.208 1.892 0 50 BDAA CCCn1nnnc1NCc1cccn1C 360574 URUFKBSQLGSMCF-UHFFFAOYSA-N 220.280 1.034 0 50 BDAA O=S1(=O)CC[C@H](Oc2ccccc2)C1 4017406 LALZVUZOCGQJGE-JTQLQIEISA-N 212.270 1.253 0 50 BDAA CCCNC(=O)c1cccc(C(=O)OC)c1 10291444 UPHTWUUFAOFTEM-UHFFFAOYSA-N 221.256 1.613 0 50 BDAA O=C(NC[C@@H]1Cc2ccccc21)[C@H]1C[C@H]1C(=O)O 224817855 VGBIQGXZLIOSPU-ZMLRMANQSA-N 245.278 1.163 0 50 BDAA CC(=O)CC1(C(=O)Nc2ccn(C)n2)CCC1 225702615 QUZLIEFPVFMKEA-UHFFFAOYSA-N 235.287 1.508 0 50 BDAA O=C1CCCN1c1nnc(Br)s1 20863052 LNFUSGDJTJOBTN-UHFFFAOYSA-N 248.105 1.427 0 50 BDAA C[C@@H]1CC(C)(C)C[C@](CO)(N[C@H]2CCOC2)C1 305810355 ISXRRZWMZDCOAD-MBNYWOFBSA-N 241.375 1.942 0 50 BDAA CSCC(=O)N[C@H](C(=O)O)c1ccccc1 20250891 FBVMHAJRXLESTP-JTQLQIEISA-N 239.296 1.292 0 50 BDAA O=C(Cc1noc2ccccc12)N1CCCO1 20995177 ZPVQYAWITMEVMU-UHFFFAOYSA-N 232.239 1.534 0 50 BDAA CNC(=O)c1cc(-c2ccc3c(c2)CCO3)no1 136307952 ZRSUDXOHQXHAQQ-UHFFFAOYSA-N 244.250 1.636 0 50 BDAA CC(C)OCCCNC(=O)[C@@H]1CCCO1 4750270 SXNICAAUSYZFDA-JTQLQIEISA-N 215.293 1.097 0 50 BDAA COC(=O)[C@H]1CCc2nnc(C3CC3)n2CC1 601043722 HRKKXZNTHNMYOS-VIFPVBQESA-N 235.287 1.281 0 50 BDAA O=C(O)/C=C/c1ccc(Br)nc1 44547550 MZIMKUQFGDVIID-DUXPYHPUSA-N 228.045 1.942 0 50 BDAA OCc1cn(CC(F)(F)c2ccccc2)nn1 227915271 QQULSAWGPHTIAU-UHFFFAOYSA-N 239.225 1.562 0 50 BDAA CCc1nnc(NC(=O)[C@@H](C)[C@@H](C)N)s1 191988631 QCTPEXURVHLNSM-NTSWFWBYSA-N 228.321 1.022 0 50 BDAA O=C1CN([C@H]2CCOC2)CCN1c1ccccc1 334364689 NHZDXYNUSZRAGS-ZDUSSCGKSA-N 246.310 1.124 0 50 BDAA c1ccc(CN2CC[C@H]3NCC[C@H]3C2)cc1 250645224 JWYKYWJRWSXJPQ-UONOGXRCSA-N 216.328 1.870 0 50 BDAA Cc1cnc([C@H](C)NC(=O)c2cccc(N)n2)[nH]1 534675031 UUECYUHIZITLMC-QMMMGPOBSA-N 245.286 1.186 0 50 BDAA CC(C)(C)OC(=O)Nc1ncc(O)cn1 390823600 CPBCZSRYIKBJPE-UHFFFAOYSA-N 211.221 1.529 0 50 BDAA CCCOC[C@H]1CCN(C(=O)c2cnccn2)C1 584896238 NHHLTLIGJQPDMO-NSHDSACASA-N 249.314 1.365 0 50 BDAA O=C1c2ccccc2NC2=NCCCN12 18322771 YBDKSPSOTVXJEP-UHFFFAOYSA-N 201.229 1.314 0 50 BDAA biogenic O=C1CCN(CCc2ccccc2)C(=O)N1 86785035 UWJIEEWTBLOANB-UHFFFAOYSA-N 218.256 1.171 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@H]2CC[C@]2(C(=O)O)C1 91304559 HFZDQTVYEXMISZ-UFBFGSQYSA-N 241.287 1.718 0 50 BDAA in-vitro Cn1cccc1C(=O)N1CCC=C(F)C1 272226033 LJBGUTQMEIHKSX-UHFFFAOYSA-N 208.236 1.724 0 50 BDAA CC[C@H](NCCc1cscn1)C(=O)OC 168357249 MCHUBKVHBSCONK-VIFPVBQESA-N 228.317 1.227 0 50 BDAA CC(=O)OC(C)(C)C(=O)NCc1ccc(C)cc1 170601853 GTPXURYRUMJOKP-UHFFFAOYSA-N 249.310 1.953 0 50 BDAA COC12CCC(C(=O)NC(C)C)(CC1)C(=O)C2 725265133 ISBLCEAOESKQAX-UHFFFAOYSA-N 239.315 1.429 0 50 BDAA Cn1c(=O)sc2cc(CNC3CC3)ccc21 192457125 PXBXZYGSTCYQFJ-UHFFFAOYSA-N 234.324 1.852 0 50 BDAA Cc1cc(C(=O)NCCc2cnoc2)ns1 585130815 CQTLJBTYJISFIJ-UHFFFAOYSA-N 237.284 1.412 0 50 BDAA CCCCn1ncc(C)c1NC(=O)[C@H]1C=CCN1 1529179156 VVWRJIYAKBEGOQ-LLVKDONJSA-N 248.330 1.458 0 50 BDAA CCOC(=O)[C@H]1CCc2ccccc2N1 1584582 VQCZFBAEEZXPBC-LLVKDONJSA-N 205.257 1.976 0 50 BDAA in-vitro Cc1[nH]nc(C(=O)O)c1Br 4771844 XIZPNSLYWMMPNI-UHFFFAOYSA-N 205.011 1.179 0 50 BDAA in-vitro CC(C)C(=O)Nc1nc(C(=O)O)cs1 20332283 YRPSGBQFMYQIMZ-UHFFFAOYSA-N 214.246 1.436 0 50 BDAA in-vitro COC(=O)COc1cccc2[nH]ccc12 32501093 QEJIISDRSNPNAN-UHFFFAOYSA-N 205.213 1.720 0 50 BDAA in-vitro O=C1Nc2ccccc2/C1=C1\CCCN1 12341284 ALEYOAGBQWICBH-KHPPLWFESA-N 200.241 1.733 0 50 BDAA biogenic CC(=O)O[C@@H](c1c[nH]cn1)C(F)(F)F 5685877 ORUFOCLYOULORH-LURJTMIESA-N 208.139 1.576 0 50 BDAA O=C1CSc2ncc(Br)cc2N1 162404162 DCCDHDKETKOVBR-UHFFFAOYSA-N 245.101 1.888 0 50 BDAA NS(=O)(=O)Cc1cc(F)ccc1Cl 165954229 OFXFIBLMKBJTHW-UHFFFAOYSA-N 223.656 1.268 0 50 BDAA O=C(O)c1c(Cl)ccc2c1OCO2 5046731 FBHDXAHJCOXCOF-UHFFFAOYSA-N 200.577 1.767 0 50 BDAA in-vitro C=CC(=O)N[C@@H](C)C(=O)N1Cc2ccccc2C1 1875366644 HIAWLUTZLSSDFY-JTQLQIEISA-N 244.294 1.220 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@H]2CNCC[C@H]2C1 40448612 CQJSNQCNXVJXDM-UWVGGRQHSA-N 226.320 1.463 0 50 BDAA in-vitro C[C@@H](C(=O)O)N(C(=O)c1cccnc1)C1CC1 262390981 FUSFVVKEZLLCLX-QMMMGPOBSA-N 234.255 1.159 0 50 BDAA CC(C)n1nccc1C(=O)NCCc1ncc[nH]1 360967672 CCCIYORXAXEGMT-UHFFFAOYSA-N 247.302 1.160 0 50 BDAA Cc1cc(C)cc(N2C(=O)CC(=O)NC2=S)c1 170689 VGZIPOWRDDDGOW-UHFFFAOYSA-N 248.307 1.441 0 50 BDAA COc1ccccc1[C@@H]1NC(=O)CS1 444563 IWFPITZPTHROTB-SNVBAGLBSA-N 209.270 1.557 0 50 BDAA CCN1C(=O)CN(c2ccc(C)cc2)C1=S 466034 UBBCQWWQZFTDLF-UHFFFAOYSA-N 234.324 1.948 0 50 BDAA O=C(COc1ccccc1F)NC1CC1 1117007 PHKZDXNWINLGAB-UHFFFAOYSA-N 209.220 1.483 0 50 BDAA CCCCO[C@H](C)n1cc(F)c(=O)[nH]c1=O 2943339 ZVCTZRNYMFGWGV-SSDOTTSWSA-N 230.239 1.011 0 50 BDAA CC(C)CC(=O)NC(=S)NCc1ccco1 2997945 ICYHCPUXTHEZTJ-UHFFFAOYSA-N 240.328 1.816 0 50 BDAA CC(=O)N1[C@H](O)C[C@H](C)N1c1ccccc1 4723596 FMWONULLLVRUJH-JOYOIKCWSA-N 220.272 1.367 0 50 BDAA Cc1noc(Cn2c(Cl)cccc2=O)n1 225471200 FSDSSFAVQQPLRP-UHFFFAOYSA-N 225.635 1.241 0 50 BDAA O=C(O)[C@H]1C[C@H](Oc2cccc(Cl)c2)CN1 113579065 LUANXJIOUGKVRZ-VHSXEESVSA-N 241.674 1.534 0 50 BDAA CC(C)OC(=O)[C@@H]1CCCC[C@@H]1C(=O)O 115775912 FGUDXPCDXVOUPE-DTWKUNHWSA-N 214.261 1.829 0 50 BDAA Cc1cc2c(cc1C(=O)CCN(C)C)OCO2 22078791 BDMNWHOIWQDYDV-UHFFFAOYSA-N 235.283 1.858 0 50 BDAA C[C@@H]1CC(=O)[C@]2(C)CCCC[C@@H]2S1(=O)=O 22015841 AUELPNDBQPCNSV-MIMYLULJSA-N 230.329 1.711 0 50 BDAA O=C(N[C@@H]1CCCNC1)c1cccc(Cl)n1 120254861 NJZXGQDXCGALGG-MRVPVSSYSA-N 239.706 1.217 0 50 BDAA CC1(C)CN(Cc2cncc(F)c2)C[C@@H]1O 280377406 FAJSVWVWCLURTE-NSHDSACASA-N 224.279 1.423 0 50 BDAA CC(C)[C@]1(C)NC(=O)N(C[C@@H]2CCCO2)C1=O 253416887 IFAIYURFNCYUDN-CABZTGNLSA-N 240.303 1.132 0 50 BDAA Cc1cccc([C@@H](CN)N2CC[C@H](C(=O)O)C2)c1 35622865 XYOAUMXMCZGYKN-QWHCGFSZSA-N 248.326 1.401 0 50 BDAA CCCC[C@@H]1C[C@@H]1C(=O)NCCc1cn[nH]c1 426428769 KUXYYTCRHRENRQ-NEPJUHHUSA-N 235.331 1.895 0 50 BDAA OC[C@H](O)CNc1ccc(Cl)cc1 41579641 QUQSFVWHAIZLDA-SECBINFHSA-N 201.653 1.105 0 50 BDAA C[C@H](F)[C@H]1COC(=O)N1c1ccnc(F)n1 226117748 KBEDGSHRLWBUDV-NTSWFWBYSA-N 229.186 1.299 0 50 BDAA COC(=O)Cc1cc(Br)ccn1 96032759 URIFFMIHLPERQQ-UHFFFAOYSA-N 230.061 1.560 0 50 BDAA O=S1(=O)NCN(C2CC2)c2ccc(F)cc21 95921421 FLTMTBPCYAZIKM-UHFFFAOYSA-N 242.275 1.044 0 50 BDAA in-vitro CCN(C)C[C@H](C)NCCc1cccnc1 231858086 OIUQEJSLJGALHG-LBPRGKRZSA-N 221.348 1.554 0 50 BDAA CC(C)[C@H]1OCC[C@@H]1CNC(=O)c1cnccn1 267502502 YAXVUNRYUINOCG-ZYHUDNBSSA-N 249.314 1.268 0 50 BDAA NS(=O)(=O)c1cc(F)cc(Cl)c1Cl 263625143 XDMONLYSVVOZIC-UHFFFAOYSA-N 244.074 1.780 0 50 BDAA O=C(NC1CC1)c1c[nH]nc1C(F)F 2325804280 AVRBSBDCQNPBFF-UHFFFAOYSA-N 201.176 1.240 0 50 BDAA C1CCc2[nH]nc(CN[C@@H]3CCCOC3)c2CC1 584887099 XYFIZLVBFSGMFG-LLVKDONJSA-N 249.358 1.947 0 50 BDAA Cc1cc(O)nc(/C=C/c2cc3n(n2)CCC3)n1 1330123822 PVPAMLCJRSTJHH-SNAWJCMRSA-N 242.282 1.804 0 50 BDAA Cc1ccc2n[nH]cc2c1[C@H]1CNC[C@@H](CN)C1 757216143 YBEQNHUUCFGELZ-GHMZBOCLSA-N 244.342 1.523 0 50 BDAA O=S1(=O)Cc2cccc(Br)c2N1 1772715585 NBPIMBWHBDZSLA-UHFFFAOYSA-N 248.101 1.704 0 50 BDAA O=C1CCN(Cc2ccccc2)C(=O)C1 71621354 QRJOMPWHYVHSNX-UHFFFAOYSA-N 203.241 1.378 0 50 BDAA in-vitro CC(C)N1CC[C@H](N(C)C)[C@H](CCC(=O)O)C1 1565511312 KZZHFIXJEQJIAV-NEPJUHHUSA-N 242.363 1.512 0 50 BDAA C[C@@H](CC(=O)O)NC(=O)c1ocnc1C1CC1 630131162 GBQCOHWEOUYNQF-LURJTMIESA-N 238.243 1.145 0 50 BDAA OCc1ccc(Cn2cc(C3CC3)nn2)cc1 664121322 ABIJCFDAKXOBOQ-UHFFFAOYSA-N 229.283 1.696 0 50 BDAA COc1ncccc1NC(=O)NCc1cn[nH]c1 194739593 VYJDTRNGEQWXLD-UHFFFAOYSA-N 247.258 1.135 0 50 BDAA Cc1ccnc(CNC(=O)N2CCCCCC2)n1 1875282853 VUMZAOBRRHCHGD-UHFFFAOYSA-N 248.330 1.871 0 50 BDAA CCCC[C@@H](NC(=O)CCN)C1CCC1 225464265 QCAJRGAEYFFSFY-LLVKDONJSA-N 212.337 1.810 0 50 BDAA CN1CC[C@@H](Cn2ccnc2-c2cccnc2)C1 1875249425 RVPAWGOCTCOUTO-GFCCVEGCSA-N 242.326 1.897 0 50 BDAA O=C(O)[C@@H]1CS[C@@H](c2cccs2)N1 54092 ZUDFHYZUQCNUJF-FSPLSTOPSA-N 215.299 1.536 0 50 BDAA in-vitro COc1ccc(C=O)cc1COC(C)=O 484160 NEABBBBNPSHHGH-UHFFFAOYSA-N 208.213 1.571 0 50 BDAA in-vitro O=C(O)c1ccc(CN2CCCCC2)o1 2495166 FOMTWLBLESUJEU-UHFFFAOYSA-N 209.245 1.964 0 50 BDAA in-vitro C=CC(=O)N1C[C@H](C)O[C@@H](C(F)(F)F)C1 848979106 CHJONLGAAZQSSF-NKWVEPMBSA-N 223.194 1.351 0 50 BDAA Cc1cc(CC(=O)N[C@H]2C=CCCC2)on1 568890053 HVCVDZWYYJLROS-JTQLQIEISA-N 220.272 1.750 0 50 BDAA Cc1cccc(-n2c(C)cc(=O)[nH]c2=O)c1 16578975 ZYJPESVPVFRQSS-UHFFFAOYSA-N 216.240 1.143 0 50 BDAA CCCC1=NN2C(=N)CC(=O)N=C2S1 16667126 DQGZBURAXNSLNI-UHFFFAOYSA-N 210.262 1.412 0 50 BDAA Cc1noc(C)c1C(=O)N[C@@H]1CCSC1 19147580 FDEZEUYDZCDPLT-MRVPVSSYSA-N 226.301 1.527 0 50 BDAA Cc1cc(=O)cc(C(=O)NC[C@H]2CC2(F)F)o1 1857689566 SMTNGJBLHZAFAL-SSDOTTSWSA-N 243.209 1.333 0 50 BDAA CCOC(=O)Nc1cccc(C(=O)O)c1 116389 ZLDHVJVKFNDXTH-UHFFFAOYSA-N 209.201 1.953 0 50 BDAA in-vitro CCOC(=O)CC(=O)Cc1cccc(F)c1 2518207 WLQMLHGMFCBMLJ-UHFFFAOYSA-N 224.231 1.891 0 50 BDAA in-vitro CN1CCC(Oc2ccccc2N)CC1 2538751 BSAURXAWMKQULY-UHFFFAOYSA-N 206.289 1.742 0 50 BDAA in-vitro Cc1nccn1-c1ccccc1C(=O)O 36047148 PDOVVVXGESUKQF-UHFFFAOYSA-N 202.213 1.879 0 50 BDAA in-vitro CC[C@H](C)[C@@H](C)NCc1ccc(-c2nn[nH]n2)o1 820863899 WAVMAALVJKTPKA-DTWKUNHWSA-N 249.318 1.984 0 50 BDAA COC(=O)c1cccc(OC(F)(F)CN)c1 1857781156 QAMUMLFQGFZDJY-UHFFFAOYSA-N 231.198 1.404 0 50 BDAA CSCC[C@H](C)N(C)Cc1cc(O)ncn1 1875276477 NWDOPDXZPCPWLD-VIFPVBQESA-N 241.360 1.756 0 50 BDAA C=CC(=O)N[C@H]1CCOc2ccc(O)cc21 1875375142 SBVXVXGYXKSMJK-JTQLQIEISA-N 219.240 1.518 0 50 BDAA Cc1ccccc1Cn1nnnc1N1CCCC1 888095192 MFQAQGWCVXBFMS-UHFFFAOYSA-N 243.314 1.630 0 50 BDAA OC1(CCN=c2ncc(Cl)c[nH]2)CCCC1 404178350 FSSMCFKIULTRQQ-UHFFFAOYSA-N 241.722 1.659 0 50 BDAA C[C@@]1(C(=O)NCCc2ncc[nH]2)CCCCO1 534663285 HZUJBKWJKGWUIY-LBPRGKRZSA-N 237.303 1.028 0 50 BDAA CN1CCN(C(=O)[C@H]2CCC[C@@H](F)C2)CC1 335560382 CBMLTOWRQHJJRJ-WDEREUQCSA-N 228.311 1.289 0 50 BDAA CNC1(CNC(=O)c2cccc(OC)c2)CCC1 386888105 NEVJDTROWRAASF-UHFFFAOYSA-N 248.326 1.567 0 50 BDAA CC(C)N1C(=O)CCN(C=O)c2ccccc21 268916 QMTTXFBBPMSSRB-UHFFFAOYSA-N 232.283 1.795 0 50 BDAA CCOC(=O)[C@H](C)n1ncc2ccccc2c1=O 6463718 FKAPIHUUTIRCFZ-VIFPVBQESA-N 246.266 1.521 0 50 BDAA COc1nc(C)cc(N[C@@H]2CCC[C@@H]2CO)n1 896961972 PWUCJZNIXQTWOH-NXEZZACHSA-N 237.303 1.367 0 50 BDAA O=C(N[C@H]1CCSC1=O)c1ccccc1 95974 GHUVBMYECVDQDY-VIFPVBQESA-N 221.281 1.449 0 50 BDAA COc1ccc2sc(C)[n+](CCO)c2c1 236058 YRVWJBHLEVDYDN-UHFFFAOYSA-N 224.305 1.498 0 50 BDAA COc1cccc([C@H](O)c2nccn2C)c1OC 266704 KWTMBPWBXSVFRA-NSHDSACASA-N 248.282 1.519 0 50 BDAA biogenic CC[C@@H]1NC(=S)N(c2ccccc2)C1=O 403574 HIDHIQVHRMAIHA-VIFPVBQESA-N 220.297 1.686 0 50 BDAA Nc1c(Br)cnc(Cl)c1N 405549 IFEZDSVRWYQAJR-UHFFFAOYSA-N 222.473 1.662 0 50 BDAA in-vitro CCCCOC(=O)C[C@@H](O)C(=O)OCCCC 1693323 PDSCSYLDRHAHOX-SNVBAGLBSA-N 246.303 1.424 0 50 BDAA endogenous,in-man O=C(Nc1nc2ccccn2n1)[C@H]1C[C@@H]1C1CC1 133204201 QWKVPLMKTZTAAI-ZJUUUORDSA-N 242.282 1.714 0 50 BDAA COC(=O)c1ccc(C(F)(F)C(=O)O)cc1 115148216 WTJPXUVGZGEYFP-UHFFFAOYSA-N 230.166 1.650 0 50 BDAA CCN1CCC[C@H]1CNc1cc(CN)nc(C)n1 67739807 WVKUJRGFMPCNHO-LBPRGKRZSA-N 249.362 1.140 0 50 BDAA c1cc(-n2cnnc2)ccc1OC[C@@H]1CCCO1 65404714 PHCVPWDBJGYKRS-ZDUSSCGKSA-N 245.282 1.825 0 50 BDAA Cc1cc2nc(C(F)(F)F)cc(O)n2n1 2743695 SLPPRRBAQWSLEO-UHFFFAOYSA-N 217.150 1.762 0 50 BDAA O=C(O)[C@H]1Cc2cc(F)ccc2NC1=O 122236885 DBHRUOWCJVLYQP-ZETCQYMHSA-N 209.176 1.021 0 50 BDAA CCOCCN(C)CCCc1cncn1C 328599267 RDAGNAWVYYUYKW-UHFFFAOYSA-N 225.336 1.321 0 50 BDAA CNC(=O)N1CCC[C@@H](C(F)(F)F)[C@H]1C 334539568 DAUKZJMEEGKJIK-RNFRBKRXSA-N 224.226 1.989 0 50 BDAA O=C1c2cc(F)ccc2CN1[C@@H]1CCNC1 40449766 YVNXICYAFHSLDL-SNVBAGLBSA-N 220.247 1.143 0 50 BDAA Cc1nnc(NC(=O)[C@@]2(C)C[C@H]2F)s1 335177032 SHAWLYDYHXHFFS-XRGYYRRGSA-N 215.253 1.533 0 50 BDAA Oc1cc(F)cc(CN2CC(CF)C2)c1 335248249 LXTXUYZPCKBMIR-UHFFFAOYSA-N 213.227 1.933 0 50 BDAA COC(=O)c1cc(F)c(-n2ccnc2)cc1N 42684267 LPLOBTJUUSVLJS-UHFFFAOYSA-N 235.218 1.380 0 50 BDAA N[C@@H]1CCN(Cc2cccc(F)c2F)C1=O 84942360 FLXOUOWGUXWXOY-SECBINFHSA-N 226.226 1.024 0 50 BDAA CCOC(=O)c1cc2cc(N)cnc2[nH]1 238291899 NLPAJUGIDLSFFK-UHFFFAOYSA-N 205.217 1.322 0 50 BDAA NC(=O)c1cc(F)cc(F)c1Br 263625425 ZVYHKZFNUCIUMN-UHFFFAOYSA-N 236.015 1.826 0 50 BDAA CCn1ncc2c(C(=O)NC)cc(C)nc21 2325796278 GBTQBJLYKUEBMN-UHFFFAOYSA-N 218.260 1.119 0 50 BDAA O=C(O)c1cnc(NC(=O)C2CC2)s1 719938528 OBEKKRXSQWQWPI-UHFFFAOYSA-N 212.230 1.190 0 50 BDAA COc1ccc2c(c1)OC[C@H](C(C)=O)C2 675064237 XYWWRIPIFSGEMO-SNVBAGLBSA-N 206.241 1.835 0 50 BDAA CC[C@H](N[C@H]1CC(C)(C)OC1(C)C)C(N)=O 132688769 MNZGELBQXQRQMZ-IUCAKERBSA-N 228.336 1.186 0 50 BDAA C1C[C@H]2NCC[C@@]2(NCc2noc(C3CC3)n2)C1 1574816645 JXYJUPBNVSOLRU-MFKMUULPSA-N 248.330 1.321 0 50 BDAA CC(C)(C)OC(=O)Nc1cc(CO)ncn1 95616987 QRORIDUDLAQZKS-UHFFFAOYSA-N 225.248 1.316 0 50 BDAA in-vitro O=C(c1ccc[nH]1)N(C[C@@H]1CCCN1)C1CC1 186553984 CXPAXSRCKNWBTP-JTQLQIEISA-N 233.315 1.371 0 50 BDAA COC(C)(C)C(=O)Nc1ccc(O)cc1F 170593952 QGDPDUAJWYVSOG-UHFFFAOYSA-N 227.235 1.895 0 50 BDAA CCNC(=O)c1cc(C)n(-c2ccccc2)n1 170623506 FEFAHIGUADJUKR-UHFFFAOYSA-N 229.283 1.930 0 50 BDAA Cn1ccnc1CN1CCO[C@@H]2CCCC[C@H]21 245285122 VXMYHKUBCFAISB-VXGBXAGGSA-N 235.331 1.564 0 50 BDAA C=CC(=O)NC1(c2cc(C)no2)CCOCC1 585124402 BNFJWHNBJYUMDH-UHFFFAOYSA-N 236.271 1.291 0 50 BDAA O=C(NCc1ccco1)NCc1ccco1 394197 KBUJZXRBTOBXKN-UHFFFAOYSA-N 220.228 1.872 0 50 BDAA in-vitro Nc1ccc(C(=O)NCc2ccco2)cc1 4240326 AABBIAOWKMFHJI-UHFFFAOYSA-N 216.240 1.792 0 50 BDAA in-vitro COc1ccc(NC(=O)/C=C\C(=O)O)cc1 4582648 CCFLBHDPAUAJMZ-SREVYHEPSA-N 221.212 1.275 0 50 BDAA in-vitro CC(C)(C)OC(=O)NCc1cccnc1N 238177963 QUMFUXVPWYOXRX-UHFFFAOYSA-N 223.276 1.689 0 50 BDAA in-vitro COC(=O)[C@]1(C)C(=O)Nc2ccccc21 149581563 FPZMSKKZTMWKTI-NSHDSACASA-N 205.213 1.069 0 50 BDAA COc1cnc(O)cc1Br 584622042 MGOKSZFSABRWIT-UHFFFAOYSA-N 204.023 1.558 0 50 BDAA NC(=O)[C@@H]1CCN(C[C@H]2CCc3ccccc32)C1 584908465 QEZGWMUSHYHKNK-CHWSQXEVSA-N 244.338 1.524 0 50 BDAA N[C@@H]1CC[C@@H]2CN(Cc3ccccc3)C[C@H]21 14007974 AZKBNPLDOBTBBR-MGPQQGTHSA-N 216.328 1.856 0 50 BDAA CC(=O)OCCCN1CCO[C@H]1C(C)C 19911824 UAUVEGPHFXAKNU-NSHDSACASA-N 215.293 1.254 0 50 BDAA N/N=C\NC(=O)Cc1c(Cl)cccc1Cl 167135117 DBFGNYQMLAYJAI-UHFFFAOYSA-N 246.097 1.554 0 50 BDAA O=C(O)[C@@H]1CCCC[C@H]1C(=O)N1CCCC1 236469 ZOLDEFAIBWNKIN-NXEZZACHSA-N 225.288 1.500 0 50 BDAA in-vitro C[C@H](Oc1ccc(F)cc1F)C(=O)O 4519978 WAKAFGLBHPKARJ-YFKPBYRVSA-N 202.156 1.817 0 50 BDAA in-vitro CC1(C)CNC(=O)N(Cc2cccs2)C1=O 1875272420 AQZBHXYVMAZIRY-UHFFFAOYSA-N 238.312 1.826 0 50 BDAA C=CC(=O)N[C@H](c1ccccc1)C1(O)CCC1 1776003146 CAMXULCHUKWUSS-CYBMUJFWSA-N 231.295 1.945 0 50 BDAA O=C(c1ccccc1)N1CC[C@@H]2NCCC[C@@H]2C1 135775944 DXUKSSCUEYZXPX-KGLIPLIRSA-N 244.338 1.901 0 50 BDAA CC[C@H](C)[C@H](O)CNC(=O)[C@@H]1CCC[C@H](N)C1 262613496 CGIFXWHBERYBFL-WHOHXGKFSA-N 242.363 1.027 0 50 BDAA Cn1ccnc1CN(C[C@@H]1CCOC1)C1CC1 65405142 JYZBKHVPOGSLQZ-NSHDSACASA-N 235.331 1.421 0 50 BDAA C[C@@H]1CCN(c2ncnc3[nH]ccc23)C[C@H]1CO 621347971 QADBJYCOAKSYEU-ZJUUUORDSA-N 246.314 1.413 0 50 BDAA CC(C)(C)N(C(=O)O)[C@@H]1CCC[C@@H]1C(N)=O 217748183 DHHSVQGPMIBDAM-JGVFFNPUSA-N 228.292 1.419 0 50 BDAA CC(C)OC[C@@H](O)CNc1ccccc1 196205 DRKWHQROPCBLBE-LBPRGKRZSA-N 209.289 1.884 0 50 BDAA CCC(=O)N1N=C(C)C[C@@]1(O)c1ccccc1 275710 YJZFVOVOEQXDDX-CYBMUJFWSA-N 232.283 1.850 0 50 BDAA CCNC(=S)Nc1ccc(C(=O)O)cc1 333396 MQTOJOFMYPZZOR-UHFFFAOYSA-N 224.285 1.691 0 50 BDAA Cc1ccc(S(=O)(=O)C(F)(F)F)cc1N 344682 ILSJWIBZLMWRGB-UHFFFAOYSA-N 239.218 1.871 0 50 BDAA O=S1(=O)Cc2ccc(Br)cc2C1 401291 QRJKMGQWHAQEST-UHFFFAOYSA-N 247.113 1.878 0 50 BDAA CCn1cc(C(=O)C(=O)N(C)C)c2ccccc21 1648416 UTADTSGBSQBIDS-UHFFFAOYSA-N 244.294 1.932 0 50 BDAA CCSc1nnnn1-c1ccccc1 2870323 SWVMTPGOVPIWAJ-UHFFFAOYSA-N 206.274 1.774 0 50 BDAA CCOC(=O)[C@H](CC(=O)O)c1ccccc1 2975106 LTZBQKMDXRGZGS-SNVBAGLBSA-N 222.240 1.808 0 50 BDAA COC(=O)[C@@H](C)N(C)C(=O)OC(C)(C)C 59862602 WAXXSDTVMDEILX-SSDOTTSWSA-N 217.265 1.415 0 50 BDAA CCn1nccc1[C@@H]1OCCC[C@H]1CO 407985941 SOGRBOCBSTUAKK-GXSJLCMTSA-N 210.277 1.363 0 50 BDAA Cc1cc(Br)nc2c1OCC(=O)N2 115888620 XMEIEWJNSXYMMS-UHFFFAOYSA-N 243.060 1.483 0 50 BDAA O=C(O)c1ccc([S@](=O)O)c(Cl)c1 307234751 SLXYSIKHEDNPNL-UHFFFAOYSA-N 220.633 1.619 0 50 BDAA CCC[C@H]1COCCN1Cc1ncc[nH]1 65371546 OQNHKXRKHZRRNB-JTQLQIEISA-N 209.293 1.411 0 50 BDAA CCCN1CCC[C@@H]2Cc3nc(N)ncc3C[C@H]21 5041 TUFADSGTJUOBEH-ZWNOBZJWSA-N 246.358 1.648 0 50 BDAA biogenic,in-man Cn1nccc1C(=O)NC1CCCCCC1 2738381 JHYDWWLFVFNHLL-UHFFFAOYSA-N 221.304 1.873 0 50 BDAA COCCNC(=O)c1noc2c1C[C@@H](C)CC2 2803710 BTTVSABLXBSFIO-QMMMGPOBSA-N 238.287 1.176 0 50 BDAA Oc1ncnc2nc(-c3ccccc3)cnc12 8672858 CDPVXHVRRKILEV-UHFFFAOYSA-N 224.223 1.792 0 50 BDAA C[C@H](Cc1cnccn1)N(C)Cc1cscn1 215398894 JXKYCGDPIKWORG-SNVBAGLBSA-N 248.355 1.996 0 50 BDAA CCNc1ccc(NC(=O)C2CC2)cn1 259262100 UAGVTKDBLRRRNM-UHFFFAOYSA-N 205.261 1.862 0 50 BDAA NCC[C@H]1CCN(C(=O)CCc2ccncc2)C1 257659379 DAKNMNSGVXJSGH-ZDUSSCGKSA-N 247.342 1.212 0 50 BDAA COCCCN1CCc2ccccc2[C@H]1C(N)=O 369256442 GHQPZJRUQSIXPG-ZDUSSCGKSA-N 248.326 1.108 0 50 BDAA C1CN(C2CCC3(CC2)OCCO3)CCO1 71250507 JDGLFTXYDPTSQZ-UHFFFAOYSA-N 227.304 1.004 0 50 BDAA O=C(Cc1ccoc1)Nc1cncc(F)c1 336039627 LRJGNZICZSJSFP-UHFFFAOYSA-N 220.203 1.995 0 50 BDAA Nc1ncnc2c1cnn2-c1ccccc1F 41474550 QRKXCIXNHJWTIG-UHFFFAOYSA-N 229.218 1.537 0 50 BDAA O=C1[C@H]2CC=CC[C@H]2C(=O)N1CCCCl 146985376 LQYCDBQIDKAENT-DTORHVGOSA-N 227.691 1.567 0 50 BDAA Cc1cc(-c2nc(C(=O)O)co2)ccn1 143680574 LKLDHJQEIFNERC-UHFFFAOYSA-N 204.185 1.743 0 50 BDAA CCCc1noc([C@@H]2CCC(=O)N(C3CC3)C2)n1 91575196 AMOFPLUMVNWKBB-SECBINFHSA-N 249.314 1.891 0 50 BDAA CC(C)(C)OC(=O)NC[C@H]1CNCC1(C)C 238172109 ZNZVGDHTHSVNLA-SECBINFHSA-N 228.336 1.757 0 50 BDAA O=C(NCC1(CO)CCC1)c1ccccc1O 183200488 JTYGBLMHXDDIHF-UHFFFAOYSA-N 235.283 1.285 0 50 BDAA C[C@@H]1CN(C(=O)[C@@H]2C[C@H]2C(=O)O)c2ccccc21 299749115 JHGBERVIDIBOHJ-FBIMIBRVSA-N 245.278 1.857 0 50 BDAA Cc1[nH]ccc1C(=O)NC[C@H]1CCN(C(C)C)C1 530936993 FFDHXQFEXQGIQH-GFCCVEGCSA-N 249.358 1.783 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@H](O)C1(C)C 710676219 WDNPDFRFBLSJBI-SSDOTTSWSA-N 201.266 1.377 0 50 BDAA CCNC(=O)NCC1(N)CCC(CC)CC1 725254914 JTHYWFDSKKMOKR-UHFFFAOYSA-N 227.352 1.603 0 50 BDAA CC1CCC(NC(=O)c2nc[nH]n2)CC1 1060366 KGWWXUAFLBGZNB-UHFFFAOYSA-N 208.265 1.113 0 50 BDAA COc1cccc2c(=O)n([C@@H](C)CCO)cnc12 584897846 ZCGSOAUZFSOTSR-VIFPVBQESA-N 248.282 1.349 0 50 BDAA O=C(Nc1cnn[nH]1)c1cnc(C2CC2)s1 1333958928 NWFXJERGVIDLJH-UHFFFAOYSA-N 235.272 1.391 0 50 BDAA Fc1cc2[nH]nnc2cc1Br 71790993 NUEVTPILLAGWMY-UHFFFAOYSA-N 216.013 1.860 0 50 BDAA in-vitro O=C(NC1CC(F)(F)C1)c1cscn1 276983548 HLZLKDJLBVFXNW-UHFFFAOYSA-N 218.228 1.671 0 50 BDAA C[C@H]1OCCC[C@H]1C(=O)N(C)c1ccn(C)n1 277124202 VUGVTFKFCVHPMZ-NXEZZACHSA-N 237.303 1.198 0 50 BDAA C=CC(=O)NCCCc1nc(C)cs1 1776000297 RFYCXUZODWHSIZ-UHFFFAOYSA-N 210.302 1.686 0 50 BDAA CCCCS(=O)(=O)N[C@@H]1CC[C@H](OC)C1 191046165 ODBVJSSQKWKDCP-ZJUUUORDSA-N 235.349 1.273 0 50 BDAA NC1(C(=O)NCc2ccncc2F)CCCC1 1857681990 FIFIRKKQBREQTM-UHFFFAOYSA-N 237.278 1.108 0 50 BDAA CNc1ccccc1CNCc1cn(C)nn1 902479441 XUIXXLNGDOMETJ-UHFFFAOYSA-N 231.303 1.147 0 50 BDAA Nc1nc(CCCNC[C@@H]2CCOC2)cs1 1506430195 YLBQURUJDPSLKM-VIFPVBQESA-N 241.360 1.284 0 50 BDAA Cc1ccnc([C@@H](C)NC(=O)c2cn[nH]c2)c1 1857695059 RWNLOXRNJFNFDB-SECBINFHSA-N 230.271 1.604 0 50 BDAA O=C(O)c1ccc(CCN2CCCC2)nc1 154323 JNYWIOXOYFVKQG-UHFFFAOYSA-N 220.272 1.418 0 50 BDAA in-vitro C=CC(=O)NC[C@H]1CCO[C@@H](C(C)C)C1 1262555673 CUEQISLODCCXEL-WDEREUQCSA-N 211.305 1.740 0 50 BDAA COc1cccc(NC(=O)[C@H]2CCOC2)n1 616945330 VILSFFNMDXLPLD-QMMMGPOBSA-N 222.244 1.065 0 50 BDAA Cn1ccnc1[C@@H](N)c1ccccc1F 3888571 WUDDQHZJUTYQHJ-JTQLQIEISA-N 205.236 1.607 0 50 BDAA in-vitro Cc1nc[nH]c1CC(=O)N1C[C@H]2C[C@]2(C)C1 1772819429 UIWIPCQFLMKTAM-BXKDBHETSA-N 219.288 1.129 0 50 BDAA CNCc1ccc(OCCN(C)C)cc1 12370455 QNDNYVSDXRFJJW-UHFFFAOYSA-N 208.305 1.346 0 50 BDAA NCc1cccnc1N1CCCCCC1 19255050 BEKHBALUOFFUTD-UHFFFAOYSA-N 205.305 1.921 0 50 BDAA Cc1ccc(S(=O)(=O)n2ccnc2)cc1 120110 YJYMYJRAQYREBT-UHFFFAOYSA-N 222.269 1.429 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)O)C1 403288 NXILIHONWRXHFA-MRVPVSSYSA-N 229.276 1.718 0 50 BDAA biogenic,in-vitro CCCN(CC(=O)O)c1ncc(C)c(C)n1 263368913 XGGUTYZLBPGRMT-UHFFFAOYSA-N 223.276 1.394 0 50 BDAA CC(C)(C)OC(=O)N1CCC[C@H](N)CC1 25336369 YCOKHOLOSGJEGL-VIFPVBQESA-N 214.309 1.735 0 50 BDAA in-vitro C=CC(=O)N[C@H](C)[C@@H](O)c1ccc(C)cc1 1776003346 KHSJAEPGQBJFSE-ZWNOBZJWSA-N 219.284 1.719 0 50 BDAA O=C(O)[C@@H](CNc1nc(O)cs1)CC1CC1 1776003620 AZXKJEWUQJWVNB-SSDOTTSWSA-N 242.300 1.762 0 50 BDAA Cc1cc(CN2CCOCC23CCC3)on1 178487876 GNFQMFXFYNSMGS-UHFFFAOYSA-N 222.288 1.738 0 50 BDAA Cc1n[nH]c(C)c1NC(=O)[C@@H]1CCO[C@@H](C)C1 271836305 GWOOZKGOUQJCMO-OIBJUYFYSA-N 237.303 1.780 0 50 BDAA Nc1ccccc1-c1cc(-n2cccn2)ncn1 32561004 MWZTYGOKTZQOSO-UHFFFAOYSA-N 237.266 1.912 0 50 BDAA O=C(O)c1ccccc1NC(=O)C(F)(F)F 97688 LAZKSSYOKYWMRN-UHFFFAOYSA-N 233.145 1.886 0 50 BDAA Cc1nc(N)sc1C(=O)OCC(C)C 151578 QAIORICWWKEVHM-UHFFFAOYSA-N 214.290 1.847 0 50 BDAA CCOC(=O)c1ccc2c(c1)nc(C)n2CCO 227235 KEVDQNZIRBMTDB-UHFFFAOYSA-N 248.282 1.514 0 50 BDAA COc1ccc(NC(=O)NC2CC2)c(OC)c1 6698583 GVBVNLFINPDETH-UHFFFAOYSA-N 236.271 1.988 0 50 BDAA O=c1cc(-c2ccc(Cl)cc2)[nH]c2ncnn12 100136833 VRKJVFDKGGEMLM-UHFFFAOYSA-N 246.657 1.738 0 50 BDAA O=C(O)C[C@@H]1[C@H]2CCC[C@@H](C2)C(=O)[C@@H]1C(=O)O 103558336 PBLRWYATHUBQQJ-QHOPCYEYSA-N 240.255 1.167 0 50 BDAA Cc1ccn(CCN(C)Cc2c(C)n[nH]c2C)n1 20915509 FQDSOOVIKQWYBI-UHFFFAOYSA-N 247.346 1.663 0 50 BDAA O=c1[nH]nc(C2CC2)n1CCc1ccccc1 65403832 WMTKKPXTEMADOI-UHFFFAOYSA-N 229.283 1.692 0 50 BDAA c1cnc(-c2noc(Cc3cccnc3)n2)nc1 345041410 XFFGDROFBBOWFX-UHFFFAOYSA-N 239.238 1.512 0 50 BDAA COC(=O)[C@H]1CCc2cc(F)ccc2O1 22114144 QAYAXMIKHJVIJM-SNVBAGLBSA-N 210.204 1.692 0 50 BDAA in-vitro O=C1C[C@@H](C(=O)N2CCCO2)c2ccccc2N1 20537887 SNKCDNRBDRBRSH-SNVBAGLBSA-N 246.266 1.276 0 50 BDAA C[C@H](NS(=O)(=O)C1CC1)c1ccncc1F 252492722 MUFHMHVUTXGAFN-ZETCQYMHSA-N 244.291 1.364 0 50 BDAA COc1ccc(Cn2ccc(C(N)=O)n2)cc1 2802220 PVDAZSJAXZTRKM-UHFFFAOYSA-N 231.255 1.039 0 50 BDAA O=C(O)C[C@@H](NC(=O)c1ccco1)c1ccco1 4717915 ZFGSNKQYMRUJLC-MRVPVSSYSA-N 249.222 1.818 0 50 BDAA c1ccc([C@@H]2C[C@@H]2N2CCc3nn[nH]c3C2)cc1 361391334 OPGDWGMLVWAUPK-FZMZJTMJSA-N 240.310 1.719 0 50 BDAA NCc1ccnc(OC2CCC(=O)CC2)c1 217036622 RCDZYQUITJZVJY-UHFFFAOYSA-N 220.272 1.431 0 50 BDAA NC(=O)[C@@H]1C[C@@H](F)CN1C/C=C/c1ccccc1 284638769 MHXJLKLKOKTPIA-GPEUJJIWSA-N 248.301 1.598 0 50 BDAA Cc1nnc(CNC(=O)[C@@]2(C)CCCO2)s1 426595036 PRAIPIOZUXMQJL-SNVBAGLBSA-N 241.316 1.032 0 50 BDAA Cc1nc2ccc(S(=O)(=O)O)cc2nc1C 149880676 HHKUJCYZVGDUNW-UHFFFAOYSA-N 238.268 1.493 0 50 BDAA COC(=O)[C@@H]1[C@@H](C)[C@H]2CC[C@@]1(C)CC2=O 257356939 LFCRFMXPHJHWJU-NUODRBITSA-N 210.273 1.801 0 50 BDAA O=C([C@@H]1CC=CCC1)N1[C@H]2CC[C@@H]1[C@@H]1CNC[C@@H]12 534584935 UUWHKFYLESZLQU-RGDJUOJXSA-N 246.354 1.552 0 50 BDAA C[C@H]1CN(CN2C[C@@H](C)OC[C@@H]2C)[C@@H](C)CO1 725378003 MSAGREGWQXZZPG-ZDEQEGDKSA-N 242.363 1.162 0 50 BDAA Cc1cc2c[nH]nc2cc1[C@@H]1C[C@H](N)CCN1 757213951 SCBPHCALGLUTMS-MFKMUULPSA-N 230.315 1.623 0 50 BDAA Cc1cc(N2C[C@@H](C)[C@@H]2C)n2ncnc2n1 663946457 KULHWMRCKKDJQW-APPZFPTMSA-N 217.276 1.277 0 50 BDAA COc1cccc(C(=O)Nc2cnns2)c1 191289619 RSJZCVCMFTXMPI-UHFFFAOYSA-N 235.268 1.799 0 50 BDAA CSC[C@H](C)C(=O)Nc1nccc(C)n1 194678422 DEVJSWRIIGYXNH-ZETCQYMHSA-N 225.317 1.723 0 50 BDAA C[C@@H](O)CN(C(=O)CCc1ccncc1)C1CC1 585091144 LCZCBNFPQCEESE-LLVKDONJSA-N 248.326 1.386 0 50 BDAA O=C(c1ccc(-c2nc[nH]n2)cc1)N1CC=CC1 1642168119 WMJACUFNEWLYAK-UHFFFAOYSA-N 240.266 1.484 0 50 BDAA CC[C@@H]1CN(CCCC(=O)O)C[C@@H](C)O1 225450014 GLUQQWHEDJBSTA-NXEZZACHSA-N 215.293 1.351 0 50 BDAA CCCc1nccn1Cc1cnc(C)cn1 225491249 SHVQDCNRRSWPCS-UHFFFAOYSA-N 216.288 1.982 0 50 BDAA CN1CC[C@@H](Cn2ccnc2-c2nccs2)C1 1875245823 SUDSHGQVDYAKAK-SNVBAGLBSA-N 248.355 1.958 0 50 BDAA Cc1nnc(S)n1Cc1ccccc1 1441942 KPEVOVMFLHPYIS-UHFFFAOYSA-N 205.286 1.924 0 50 BDAA in-vitro CC[C@]12C[C@@H]1CN(C(=O)Cc1cc(C)no1)C2 1800412172 VXUBNSAILYLNOC-ZWNOBZJWSA-N 234.299 1.784 0 50 BDAA N[C@@H]1CC(=O)N(Cc2cccc3ccccc23)C1 15015149 AHZSYFBVHQBLNO-CYBMUJFWSA-N 240.306 1.899 0 50 BDAA CN(CC(=O)O)Cc1ccccc1N1CCCC1 225442117 SWPPLAJOJGWFFF-UHFFFAOYSA-N 248.326 1.803 0 50 BDAA CC(C)(C)OC(=O)NC[C@H]1CCNC1 4203934 WIEJVMZWPIUWHO-QMMMGPOBSA-N 200.282 1.121 0 50 BDAA in-vitro C=CC(=O)NCc1c[nH]nc1-c1ccccc1 1875368318 IOSKYAQAFIYEAL-UHFFFAOYSA-N 227.267 1.879 0 50 BDAA CCn1cc(CNc2nc(C)cnc2C)cn1 286275133 GLJMIBLWTWUCHQ-UHFFFAOYSA-N 231.303 1.922 0 50 BDAA CCOCC(C)(C)NC(=O)CC1CCNCC1 383174691 ICIYCFKYGPHFDF-UHFFFAOYSA-N 242.363 1.307 0 50 BDAA OC1CCN(Cc2ccccc2F)CC1 238374 ZKDGEHVRKDYHMM-UHFFFAOYSA-N 209.264 1.782 0 50 BDAA O=C(Nc1ccccc1F)c1cnccn1 311769 GTEHEVXXJAFQMD-UHFFFAOYSA-N 217.203 1.868 0 50 BDAA Cc1nc(NN)cc(-c2ccccn2)n1 331259 FLKHWKGKVSSXFI-UHFFFAOYSA-N 201.233 1.133 0 50 BDAA CC(=O)c1c(C)nn([C@H](C)CC(=O)O)c1C 818957 UHEKEXSWYZMSDA-ZCFIWIBFSA-N 224.260 1.738 0 50 BDAA CN(C)CCCNC(=O)c1cccc(F)c1 2869969 XUWRADNVDZOTMS-UHFFFAOYSA-N 224.279 1.507 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@H](CN)C1 4203031 OGCCBDIYOAFOGK-MRVPVSSYSA-N 200.282 1.202 0 50 BDAA in-vitro COc1ccc(-c2nnco2)cc1OC 4309949 DOEYKWOSOXWMPL-UHFFFAOYSA-N 206.201 1.754 0 50 BDAA CCc1c(C(=O)NCCN(C)C)csc1C 4749045 QUEJPKVGVXODML-UHFFFAOYSA-N 240.372 1.910 0 50 BDAA COCCNC(=O)c1nc(-c2ccccc2)no1 6746951 QNFIJYZYRSSSPF-UHFFFAOYSA-N 247.254 1.113 0 50 BDAA CC(C)(CO)N1C[C@H]1C(=O)OCc1ccccc1 55554718 KMFZGKVKVPQUGF-SFVWDYPZSA-N 249.310 1.185 0 50 BDAA CC(C)(C)OC(=O)N[C@H]1C[C@@H](CC(=O)O)C1 103593574 FITPVQKCXOGZGO-ZKCHVHJHSA-N 229.276 1.764 0 50 BDAA O=C(O)[C@H]1[C@H]2C=C[C@@H]([C@H]3CC[C@H]32)[C@H]1C(=O)O 104110717 PWUOHXABKPBCCJ-WBBBMGQGSA-N 222.240 1.230 0 50 BDAA CNCCCNC(=O)c1ccc(C(C)=O)cc1 120939106 JAMMDTCHICFXDH-UHFFFAOYSA-N 234.299 1.229 0 50 BDAA Nc1ccc(C(=O)O)c(Br)c1F 231877894 XHESDCFUAUDFKK-UHFFFAOYSA-N 234.024 1.869 0 50 BDAA CCN(Cc1cn(C)nn1)C(=O)C1[C@@H]2CCC[C@@H]12 329465517 RJLYMZVJYWCNSU-GHMZBOCLSA-N 248.330 1.210 0 50 BDAA COC(=O)/C=C/c1cnc2c(c1)ncn2C 38534125 VPWQXRIXCZJGBK-ONEGZZNKSA-N 217.228 1.155 0 50 BDAA in-vitro CCC(CC)CC(=O)N1CCCS1(=O)=O 151549569 SJVMCAWHCKITOG-UHFFFAOYSA-N 233.333 1.375 0 50 BDAA C[C@@H](Cc1cnccn1)N(C)Cc1cscn1 215398853 JXKYCGDPIKWORG-JTQLQIEISA-N 248.355 1.996 0 50 BDAA C[C@H](Sc1ncccc1F)C(=O)N(C)C 336275417 LQNBRYXMGUIFJP-ZETCQYMHSA-N 228.292 1.790 0 50 BDAA Cc1nc(C)c(C(=O)NC[C@H](C)CC(=O)O)o1 128150539 VFCYEKOXMSFFOF-ZCFIWIBFSA-N 240.259 1.132 0 50 BDAA O=C(N=c1cc[nH]cc1F)[C@H]1CCSC1 334863581 ONIYQDDTWHBXDJ-ZETCQYMHSA-N 226.276 1.334 0 50 BDAA Cc1ncccc1C(=O)NCCc1ccnn1C 185871851 NNKXSJIDTZJOMM-UHFFFAOYSA-N 244.298 1.096 0 50 BDAA CC(C)C(=O)Nc1cc(C(=O)NC2CC2)ccn1 292756292 RXPBAUCGAZEVEE-UHFFFAOYSA-N 247.298 1.568 0 50 BDAA C1CCN2[C@@H](C1)[C@H]1CCCN[C@H]1N1CCCC[C@@H]21 252427679 BJPDKJGEOOTNHF-QPSCCSFWSA-N 249.402 1.992 0 50 BDAA c1ccc(-c2n[nH]c([C@@H]3CCCNC3)n2)cc1 42013514 YZRMJEUPVCOVSO-LLVKDONJSA-N 228.299 1.939 0 50 BDAA in-vitro C[C@@H](Cc1ccsc1)NC(=O)c1nccn1C 741260284 CQVJNZACVAVZEB-VIFPVBQESA-N 249.339 1.843 0 50 BDAA CC[C@H]1OCCC[C@@H]1C(=O)NCc1ccncc1 408474747 OLLCYMVALVILMY-QWHCGFSZSA-N 248.326 1.903 0 50 BDAA Oc1ccnc(N2CCOCC2)c1Cl 95616376 UDRZLOHAKIUJNA-UHFFFAOYSA-N 214.652 1.277 0 50 BDAA in-vitro Cc1cnc(COC(=O)c2c(C)ccnc2O)o1 170594812 RHXIFOXOBFFDFR-UHFFFAOYSA-N 248.238 1.749 0 50 BDAA CCc1nnc(CN[C@H]2CCC[C@]2(C)CO)o1 170607229 ABOTXXHEQJLJJA-JOYOIKCWSA-N 239.319 1.273 0 50 BDAA COC(=O)c1ccc2n1CCNC21CCC1 1772770490 NCNBGAWFXPUYJM-UHFFFAOYSA-N 220.272 1.257 0 50 BDAA c1cnc(C2=N[C@H]3c4ccccc4C[C@H]3O2)nc1 215690833 NCBUCRJRQQJEEL-NEPJUHHUSA-N 237.262 1.919 0 50 BDAA C[C@@H]1CC[C@H](C(=O)O)N1C(=O)c1cncs1 1574274439 SWGCBNJOQAQOBP-RNFRBKRXSA-N 240.284 1.221 0 50 BDAA Cc1cc(CCN2CCN(C)CC2)ccc1F 1615613352 IELLVYFJKGFHRT-UHFFFAOYSA-N 236.334 1.924 0 50 BDAA c1cnc(N2CCN(Cc3ccco3)CC2)nc1 201988 PKTUENWBPGUYJJ-UHFFFAOYSA-N 244.298 1.392 0 50 BDAA Cn1c(=O)n([C@H]2CCCNC2)c2ccccc21 211557100 WFKCKFOTUXECBO-JTQLQIEISA-N 231.299 1.265 0 50 BDAA Nc1cc(=O)[nH]c(=S)n1CCc1ccccc1 2879048 BYKIKPOWQPJKOC-UHFFFAOYSA-N 247.323 1.731 0 50 BDAA COc1cc(OC)c(C(=O)O)cc1C=O 5512106 VZKWLIOJJAETJI-UHFFFAOYSA-N 210.185 1.215 0 50 BDAA in-vitro OCc1ccnc(C2=C[C@H]3CC[C@@H](C2)N3)c1 935618012 FSEKWCMCTHMDIN-NEPJUHHUSA-N 216.284 1.482 0 50 BDAA COCCn1cncc1CNc1ccnc(C)n1 1704325637 RDNMPCXHJSXPTR-UHFFFAOYSA-N 247.302 1.240 0 50 BDAA Cc1ccc(CCCNc2nnc(CN)o2)cc1 1772701219 CXEOEJJVDBGIKB-UHFFFAOYSA-N 246.314 1.881 0 50 BDAA O=C(NCC1CCCCC1)[C@@H]1CCCO1 12343501 UZKRBLRWDFPWFH-NSHDSACASA-N 211.305 1.862 0 50 BDAA COC(=O)CNC(=O)c1oc2ccccc2c1C 16605771 ZDXMYGKEEZVHEX-UHFFFAOYSA-N 247.250 1.644 0 50 BDAA CC(C)(C)OC(=O)NC[C@H]1CCCN1 12649021 DPJPFGHHTJLWQQ-MRVPVSSYSA-N 200.282 1.263 0 50 BDAA in-vitro CCN[C@@H]1CCCN(C(=O)OC(C)(C)C)C1 14807188 APWWQUZRVODKQP-SNVBAGLBSA-N 228.336 1.995 0 50 BDAA in-vitro COc1cccc([C@H](C)N2CCNCC2)c1 20264309 WQVUGNKAOOHKAL-NSHDSACASA-N 220.316 1.661 0 50 BDAA in-vitro CC(=O)c1ccc(N2CC[C@H](CCN)C2)nc1 900380871 QJTRSQFSRBLTMN-NSHDSACASA-N 233.315 1.459 0 50 BDAA C=CC(=O)N=c1nc(-c2cccc(F)c2)[nH]o1 1875366678 SUXWYYOWYNAYTQ-UHFFFAOYSA-N 233.202 1.422 0 50 BDAA C[C@@H]1OCCN(C(=O)[C@@H](N)c2ccccc2)[C@H]1C 252586958 UUAVANWXXWCDMM-GVXVVHGQSA-N 248.326 1.322 0 50 BDAA CCC[C@H](N)C(=O)N(C)[C@@H]1CCN(C)[C@H](C)C1 262680873 XGGPDQSXYNFCCM-UTUOFQBUSA-N 241.379 1.055 0 50 BDAA C[C@@H](CN(C)c1ncccc1F)C(=O)O 263543629 FKFMOIDKMCWNQW-ZETCQYMHSA-N 212.224 1.378 0 50 BDAA CN1CCN(C(=O)N2CCCCCCC2)CC1 96027441 GWJXNNOYLPRUHS-UHFFFAOYSA-N 239.363 1.620 0 50 BDAA C=CC(=O)Nc1nc2cccnc2n1CC 863971157 HEJPUAYTKDTNQR-UHFFFAOYSA-N 216.244 1.576 0 50 BDAA CCC(=O)NC1CCC(NC(=O)CC)CC1 476028 JYEYHPOVODFXLX-UHFFFAOYSA-N 226.320 1.350 0 50 BDAA CC(=O)N1CCC(N2CCCCCC2)CC1 759093 BGGGYZYCNTXSEH-UHFFFAOYSA-N 224.348 1.873 0 50 BDAA COc1ccc(OC)c2c1c(C)cc(=O)n2C 1423886 FTGZPMFPUDKJBX-UHFFFAOYSA-N 233.267 1.864 0 50 BDAA in-vivo Cn1cc(CNCc2cccc(CO)c2)cn1 222114875 CWHZSYPBCBVGMD-UHFFFAOYSA-N 231.299 1.202 0 50 BDAA C[C@@H](CN1C[C@@H](C(=O)O)CC1=O)c1ccccc1 8732556 PLFKPSVQQAHHQS-JQWIXIFHSA-N 247.294 1.723 0 50 BDAA Cc1ccnc(N[C@H]2CCCC[C@H]2CO)n1 225272234 XHWQMDACEFYAQO-QWRGUYRKSA-N 221.304 1.748 0 50 BDAA N[C@](CC(=O)O)(c1ccccc1)C(F)(F)F 309025545 WJZLOLNEQCPKAS-SECBINFHSA-N 233.189 1.878 0 50 BDAA Cc1ccc(-n2cnc(C(=O)O)c2)cc1 50225877 SMRHODLZCBKXFP-UHFFFAOYSA-N 202.213 1.879 0 50 BDAA CC1(C)COC([C@H]2[C@@H]3[C@H]4CC(=O)[C@H]4C[C@H]32)OC1 101369911 CCXHNJMOGAKMHQ-LMZXYNMPSA-N 236.311 1.857 0 50 BDAA CC(C)(C)OC(=O)N1CCC2(CNC2)[C@@H](F)C1 306681411 OBCVGYCZSFSHTM-VIFPVBQESA-N 244.310 1.555 0 50 BDAA COC(=O)c1cc(OC)c2cn(C)nc2c1 116939329 DRCKVGBEGWRVKS-UHFFFAOYSA-N 220.228 1.369 0 50 BDAA CCn1nc(C)c(CCn2cnnc2)c1C 65526089 XOKHFNFPGVGNFC-UHFFFAOYSA-N 219.292 1.354 0 50 BDAA C[C@]1(O)NC(=O)O[C@]1(C)Cc1ccccc1 1421324 FOQILFMOPQGDSY-VXGBXAGGSA-N 221.256 1.436 0 50 BDAA C[C@H]1CN(CCOc2ccccc2F)CCN1 33359726 HYKNUCXDWWXWKP-NSHDSACASA-N 238.306 1.498 0 50 BDAA Nc1cccc(C(=O)N[C@H]2CC[C@@H]3CCC[C@@H]32)n1 216521939 ARTQHXFJWVATAV-DCAQKATOSA-N 245.326 1.972 0 50 BDAA COC(=O)C(C)(C)NC(=O)OC(C)(C)C 34751717 OXGSYLWMSHXMLT-UHFFFAOYSA-N 217.265 1.463 0 50 BDAA NC(=O)COc1cccc(-c2nccs2)c1 447797868 OOYAINBIODZORG-UHFFFAOYSA-N 234.280 1.674 0 50 BDAA O=c1[nH]cncc1-c1nc(-c2ccsc2)no1 221630383 JDMDNQOUECCCOM-UHFFFAOYSA-N 246.251 1.548 0 50 BDAA CC(=O)Nc1ccccc1C(F)(F)C(=O)O 238852881 HPQLRFGZNVTZHW-UHFFFAOYSA-N 229.182 1.821 0 50 BDAA COC[C@H](OC)C(=O)Nc1cc2cc[nH]c2cn1 616655997 KQOQOWGQJAKMGE-JTQLQIEISA-N 249.270 1.163 0 50 BDAA CS(=O)(=O)c1cccnc1Br 95775848 YECQWWGIRPFYBX-UHFFFAOYSA-N 236.090 1.248 0 50 BDAA COC(=O)C(=C/C=C/NC(C)(C)C)C(=O)OC 245197922 XHOOGCKBHZSVDL-SOFGYWHQSA-N 241.287 1.161 0 50 BDAA C=CC(=O)N1CC[C@H](Oc2ccc(F)cc2)C1 1335288112 UQBTZIUZQMKOJJ-LBPRGKRZSA-N 235.258 1.991 0 50 BDAA O=C(c1n[nH]c2c1CCC2)N1CC2(CCC2)C1 1465938174 SSQRMRAUFZZHEU-UHFFFAOYSA-N 231.299 1.525 0 50 BDAA CCOC(=O)c1cnc(C)c(C(=O)O)c1 88611523 MSQHZKSFFAUENN-UHFFFAOYSA-N 209.201 1.265 0 50 BDAA in-vitro C[C@H]1OCCC[C@H]1C(=O)N(C)c1ccccn1 191877607 KDPDBBOQMWKRCJ-GHMZBOCLSA-N 234.299 1.860 0 50 BDAA CCCCCOCC(=O)NCc1ccns1 585124031 RTJHXBZXBVRJBI-UHFFFAOYSA-N 242.344 1.966 0 50 BDAA Cn1cc(CN2CCC(c3ncco3)CC2)nn1 585577104 NALZYCGCPMIIBU-UHFFFAOYSA-N 247.302 1.183 0 50 BDAA CCC[C@H]1CCN(C[C@@H](O)COC)C1 195532097 IWCAAUJPAVJZTG-WDEREUQCSA-N 201.310 1.116 0 50 BDAA O=C(O)c1n[nH]c2c1CN(C1CCCC1)CC2 215571574 VZYCTTPDJCLNNU-UHFFFAOYSA-N 235.287 1.409 0 50 BDAA CNC(=O)C[C@@H]1CCN(c2cc(C)nc(C)c2)C1 1506423477 FLHXQDJRQNZCGP-LBPRGKRZSA-N 247.342 1.661 0 50 BDAA NCCc1nnc2n1C[C@@H](Cc1ccccc1)C2 1857687924 LUUQBYLKLUDIMZ-LBPRGKRZSA-N 242.326 1.194 0 50 BDAA CNc1cc(S(=O)(=O)O)ccc1C 1575599 JGRPAFZFWIYCMC-UHFFFAOYSA-N 201.247 1.283 0 50 BDAA in-vitro Nn1c(Cc2ccccc2)n[nH]c1=S 17957828 BQNXPJGHKISKRZ-UHFFFAOYSA-N 206.274 1.245 0 50 BDAA in-vitro CCOc1ccc(CN2CCNCC2)cc1 19230025 UBALQHBNQQCDGM-UHFFFAOYSA-N 220.316 1.491 0 50 BDAA in-vitro CCOc1ccc(CCN)cc1OCC 370063 YOUNXJAJHCCMNK-UHFFFAOYSA-N 209.289 1.985 0 50 BDAA in-vitro Clc1cnc(N2CCNCC2)c(Cl)c1 19015156 BOJIHPXIMSXHDU-UHFFFAOYSA-N 232.114 1.798 0 50 BDAA in-vitro OC1(Cn2nnc3c2CCCC3)CCCCC1 899905393 GKIZYWAWCMJZLL-UHFFFAOYSA-N 235.331 1.852 0 50 BDAA CC[C@@H](C(=O)O)N1CC(=O)Nc2ccccc2C1 570740053 YILLVIGRQMJLPD-NSHDSACASA-N 248.282 1.304 0 50 BDAA C[C@@H]1CCCCN1C(=O)NCCc1cnoc1 822409896 PTXUZQHQNJVVGL-SNVBAGLBSA-N 237.303 1.801 0 50 BDAA O=C(N[C@H]1C[C@@H]2C[C@]2(C(=O)O)C1)[C@@H]1C[C@@H]2C[C@@H]2C1 712969188 DMUMDFFGNVXMCJ-VSQHNKFJSA-N 249.310 1.402 0 50 BDAA NC(=O)NC(=O)Nc1ccc(Cl)cc1 39674 XKXUBCBZFYOQIZ-UHFFFAOYSA-N 213.624 1.540 0 50 BDAA C[C@H](O)C(=O)N1Cc2cc3ccccc3nc2C1 1761929 MRXUMIRSGGUSIV-VIFPVBQESA-N 242.278 1.458 0 50 BDAA N[C@H](Cc1c[nH]c2cc(Cl)ccc12)C(=O)O 2020168 FICLVQOYKYBXFN-SECBINFHSA-N 238.674 1.776 0 50 BDAA endogenous,in-man O[C@H](CNCc1ccco1)COc1ccccc1 2487520 XWAFEMUPOVKNGE-GFCCVEGCSA-N 247.294 1.809 0 50 BDAA COc1ccccc1N1CC[C@H](C(=O)O)C1=O 2520432 QMNGUAWXPGHDJO-QMMMGPOBSA-N 235.239 1.133 0 50 BDAA COC(=O)[C@@H](C)n1cc(Br)cn1 2536970 OQTCOFRTCLKRKC-RXMQYKEDSA-N 233.065 1.380 0 50 BDAA Cc1ccn([C@@H](C)c2nnc(S)o2)n1 2732038 RQBQRWNNGGFVAG-LURJTMIESA-N 210.262 1.473 0 50 BDAA COc1cc(S(=O)(=O)NC(C)C)ccc1F 4820900 BRDXPPYSSRDCBC-UHFFFAOYSA-N 247.291 1.521 0 50 BDAA O=S(=O)(NC1CC1)c1cccc(Cl)c1 7375391 ODNCNAKJLPAZBD-UHFFFAOYSA-N 231.704 1.781 0 50 BDAA Cc1cccnc1N1C(=O)[C@H]2CC=CC[C@@H]2C1=O 109656347 JPLBPDLPPAMUSG-QWRGUYRKSA-N 242.278 1.846 0 50 BDAA CC(=O)N[C@@H]1C(=O)Nc2c(C)cc(C)cc21 100636588 ACEXHFDCLSWWCL-NSHDSACASA-N 218.256 1.433 0 50 BDAA COc1ccccc1[C@H]1CNCCN1C 20268286 DYELDQSXNPYCMG-LLVKDONJSA-N 206.289 1.271 0 50 BDAA Cc1cc(C)cc(NC(=O)C2=NCCN2)c1 170621772 UMHMNWUJBZFIRK-UHFFFAOYSA-N 217.272 1.244 0 50 BDAA NC(=O)Cc1c[nH]c2cc(Cl)ccc12 68094642 VCGNIMBCQJDBKM-UHFFFAOYSA-N 208.648 1.849 0 50 BDAA CCOC(=O)C(=O)Nc1cccc(OC)c1 3117684 GMEYMSUGZAPGPJ-UHFFFAOYSA-N 223.228 1.197 0 50 BDAA Cn1ncc(Cl)c1-c1cc(C(=O)O)on1 306601328 ULZIQSUGGYNURA-UHFFFAOYSA-N 227.607 1.427 0 50 BDAA CC1(C)C[C@H](NC(=O)c2cnns2)CCO1 154329087 IUTAQKXACQJQNP-SSDOTTSWSA-N 241.316 1.226 0 50 BDAA C[C@H]1CN(C(=O)c2cncc(F)c2)C[C@@H](C)N1 153427242 MWXZRQPVYDLRDD-DTORHVGOSA-N 237.278 1.043 0 50 BDAA COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1 35076415 QZGCHMZBGHVZFB-NSHDSACASA-N 230.267 1.355 0 50 BDAA biogenic,in-vitro C[C@@H]1CCN(C(=O)CN)[C@H]1c1cccc(F)c1 237429304 RVHOEYMLUPTPRB-NOZJJQNGSA-N 236.290 1.694 0 50 BDAA CN(C(=O)c1cc(F)c[nH]1)c1cccnc1 334374813 CWYSFOVOFMOPSE-UHFFFAOYSA-N 219.219 1.825 0 50 BDAA CN(C)Cc1ccnc(NC(=O)[C@H]2CCOC2)c1 176938158 WEPRPMOZRYEUFO-NSHDSACASA-N 249.314 1.118 0 50 BDAA Cc1cc(C)cc(CCC(=O)N[C@H](C)C(=O)O)c1 190996291 ZHTUIHWNEUWKLK-LLVKDONJSA-N 249.310 1.825 0 50 BDAA C[C@]1(c2nc3cccc(C(N)=O)c3[nH]2)CCCN1 84610155 JNAHVYVRKWKWKQ-CYBMUJFWSA-N 244.298 1.260 0 50 BDAA investigational Cc1ccccc1/C=C/C(=O)N1CC[C@@H](CN)C1 178522777 ZBQPSVLDCOHHOX-YBJDMEARSA-N 244.338 1.815 0 50 BDAA CSCCc1nc(CCO)n(C(C)(C)C)n1 96151335 LKIAYUGWGWTHPH-UHFFFAOYSA-N 243.376 1.473 0 50 BDAA COC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)[C@H]1C 238852423 FXGNPVCOVMTUBO-DTWKUNHWSA-N 243.303 1.805 0 50 BDAA NC1=Nc2nc(-c3ccccc3)nn2CC1 238594453 DJLBRGREMQIWKH-UHFFFAOYSA-N 213.244 1.338 0 50 BDAA O=c1[nH]ncc(Cl)c1Br 95743132 BGKSUIQTVRJCRP-UHFFFAOYSA-N 209.430 1.186 0 50 BDAA CN[C@H]1CCN(C(=O)OC(C)(C)C)[C@H]1C 601012716 ZTMYCSZJYFOFQC-IUCAKERBSA-N 214.309 1.604 0 50 BDAA CO[C@@H](C)CCC(=O)N1CCC(C(=O)O)CC1 182878607 PICZDONCSMXAFE-VIFPVBQESA-N 243.303 1.125 0 50 BDAA O[C@H]1COCc2cc(Br)cnc21 261506756 ASKZTCPOHSSXIZ-ZETCQYMHSA-N 230.061 1.408 0 50 BDAA NC(=O)c1cc(Cl)nc(Br)c1 263624820 UMRGFBHQQMMZAW-UHFFFAOYSA-N 235.468 1.596 0 50 BDAA Cc1nc(C)c(C(=O)Nc2nccn2C)o1 622708613 CPIIISFXCZJWKE-UHFFFAOYSA-N 220.232 1.277 0 50 BDAA CC1=CC[C@@]2(CO)CO[C@H](C(C)(C)CO)[C@H]1C2 299872861 VSZYYQBZLYAFKF-SGMGOOAPSA-N 240.343 1.739 0 50 BDAA CN(CC1(CO)CCCC1)c1ncc(F)cn1 828686797 WVYMIHUFTOKAJT-UHFFFAOYSA-N 239.294 1.605 0 50 BDAA CCN1CC[C@@H](CN(C)Cc2cnc(C)nc2)C1 670446530 MYRYECGDZWHWNE-ZDUSSCGKSA-N 248.374 1.559 0 50 BDAA CC(C)(C)OC(=O)N[C@@H]1CC[C@@H]2C[C@@]21C(=O)O 217136003 OLDOQXPRLNCEGU-DNSOKLHBSA-N 241.287 1.764 0 50 BDAA CCS(=O)(=O)N(C)c1ccc(N(C)C)cc1 170599514 OMEDXSFQOAMRBS-UHFFFAOYSA-N 242.344 1.539 0 50 BDAA c1nc(N2CC[C@@H]3C[C@H]3C2)c2cc[nH]c2n1 664521232 BDGVJOVCSDDPFD-BDAKNGLRSA-N 214.272 1.804 0 50 BDAA CCOCCC(=O)N1CC[C@@H](C(C)(C)O)C1 584888814 VWFPGXJWYIRILC-SNVBAGLBSA-N 229.320 1.032 0 50 BDAA O=C([C@H]1CCCO1)N1CCc2nc(F)ccc21 585122419 BXOMJHSVDIAEFK-SNVBAGLBSA-N 236.246 1.289 0 50 BDAA CN(C(=O)c1ccco1)[C@H]1C[C@H]2C[C@@H](O)C[C@H]2C1 1529158665 IIJSKUUEKLHIJB-BKUVIOGVSA-N 249.310 1.901 0 50 BDAA CC(C)(C)C(=O)Nc1cc(C(N)=O)ccn1 2526494 ZBCDVWVOQORNCR-UHFFFAOYSA-N 221.260 1.165 0 50 BDAA in-vitro C[C@](O)(CNc1ncnc(N)c1Cl)C1CC1 309788733 TYXSKVCSGFHEPN-JTQLQIEISA-N 242.710 1.285 0 50 BDAA COc1cc2c(cc1OC)[C@H](N)CC2=O 4072843 BZKQRCQGRIWLEV-MRVPVSSYSA-N 207.229 1.290 0 50 BDAA in-vitro Cc1cc(NCc2cccnc2)n2ncnc2n1 4414369 ZIZNWHKPGAUOCN-UHFFFAOYSA-N 240.270 1.440 0 50 BDAA O=C(O)[C@@H](C[C@H]1CCCCN1)C(F)(F)F 6185618 PQIQQLVQNDTREE-RNFRBKRXSA-N 225.210 1.782 0 50 BDAA in-vitro CC[C@H]1CN(c2ncnc3[nH]ncc23)C[C@H](C)O1 301296301 YKKNFNOLPHTINV-IUCAKERBSA-N 247.302 1.357 0 50 BDAA Cc1cccc(NC(=O)CCC(=O)O)c1 236914 VRJAEQGSNATVEE-UHFFFAOYSA-N 207.229 1.798 0 50 BDAA in-vitro COc1ccccc1-n1ncc(C(=O)O)c1N 2522167 IUVPZSGLZLPMBN-UHFFFAOYSA-N 233.227 1.161 0 50 BDAA in-vitro CN(Cc1nc(-c2cn[nH]c2)no1)CC(C)(C)C 904092181 UQNDGKJIXTUXTB-UHFFFAOYSA-N 249.318 1.938 0 50 BDAA O=C(NOC1CCC1)[C@H]1CCCc2n[nH]cc21 812787489 USWSLAJPHVETMX-VIFPVBQESA-N 235.287 1.430 0 50 BDAA C[C@H]1CN(C(=O)c2ccncc2)C[C@@H](C)O1 12341828 JLMUOLDNTODLMT-AOOOYVTPSA-N 220.272 1.331 0 50 BDAA C=CC(=O)NCC[S@](=O)c1ccccc1 1775999864 YQOPQXYWHLDWOF-HNNXBMFYSA-N 223.297 1.096 0 50 BDAA C=CC(=O)N1CCC[C@H]([C@H](O)C(F)(F)F)C1 1776003381 MIGJSKUAKKVIRM-CBAPKCEASA-N 237.221 1.334 0 50 BDAA Cn1ccnc(NC[C@@H]2CCC(C)(C)O2)c1=O 189430095 NJDGDYRDYWOTLU-VIFPVBQESA-N 237.303 1.150 0 50 BDAA C[C@@]1(N)CCCC[C@H]1C(=O)Nc1nccs1 864092693 UHCUABREDFTWMZ-GZMMTYOYSA-N 239.344 1.989 0 50 BDAA Cc1nc(S)c(SCC(=O)O)s1 1857800229 PQLWUTSRLSOXNE-UHFFFAOYSA-N 221.328 1.917 0 50 BDAA COc1nc(N)nc(OC)c1-c1ccccc1 332846 RLUFCOWIGXQOKC-UHFFFAOYSA-N 231.255 1.743 0 50 BDAA Cc1cccc(N[C@@H]2CC(=O)N(N(C)C)C2=O)c1 289711 YNCGZMZLBGONML-LLVKDONJSA-N 247.298 1.011 0 50 BDAA COc1cc(OC)cc(C(=O)N(C)OC)c1 2583947 CDQFXAYXZSDNAW-UHFFFAOYSA-N 225.244 1.337 0 50 BDAA CCN1C(=O)C[C@H](C(=O)O)[C@H]1c1cccc(C)c1 4235151 KUIOWASZZVAXFA-WCQYABFASA-N 247.294 1.989 0 50 BDAA C[C@H](c1ccccc1)[C@H](CC(=O)O)C(=O)O 4728587 FDXVETHETURZLC-SCZZXKLOSA-N 222.240 1.966 0 50 BDAA CC1(C)[C@@H]2CC[C@@]1(C)[C@H](O)[C@H]2CC(=O)O 8552780 LWVQRKXAZCLJPX-PUJIEXKFSA-N 212.289 1.894 0 50 BDAA C[C@@H]1C[C@H](O)[C@@H]2CCCC[C@@H]2S1(=O)=O 22015856 OFTANFWJNMMTQH-KATARQTJSA-N 218.318 1.113 0 50 BDAA C[C@H](Cn1cncn1)NCC1=CCCCC1 67878818 JVQAKVHOWMLMEU-LLVKDONJSA-N 220.320 1.757 0 50 BDAA C[C@](O)(c1cccnc1)[C@@](C)(O)c1cccnc1 32148835 VVMJKASGEROCDA-KBPBESRZSA-N 244.294 1.592 0 50 BDAA Oc1c(F)cc(N2CCNCC2)cc1F 215726238 FKQFQSSITYNSLY-UHFFFAOYSA-N 214.215 1.080 0 50 BDAA CC(C)OC(=O)[C@H]1CCn2ccc(C(=O)O)c21 39291832 FVHJZNYIGLNCFQ-VIFPVBQESA-N 237.255 1.625 0 50 BDAA CC[C@@H]1C[C@@H](NS(=O)(=O)C2(C)CC2)CCO1 334975607 AGMDPTLCLAYAMF-VHSXEESVSA-N 247.360 1.416 0 50 BDAA O=S(=O)(C[C@@H]1CCCCO1)c1ccccn1 177517296 JGSXAAOKGMTHQK-JTQLQIEISA-N 241.312 1.424 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@@H]2C[C@H](N)C[C@@H]21 238789983 SIDLVNZIPCOTFU-UTLUCORTSA-N 226.320 1.733 0 50 BDAA CC(C)NC(=O)c1ccnc(-c2cc[nH]n2)c1 426689936 SQEHIJKRPOZTMU-UHFFFAOYSA-N 230.271 1.610 0 50 BDAA O=C(O)c1ccc(NCn2cncn2)cc1 238648738 DCQLASJSUNNOAG-UHFFFAOYSA-N 218.216 1.046 0 50 BDAA OC[C@H]1CNC[C@H]1c1ccc(Cl)cc1 98089091 CAPQIHOUMBRMTA-KOLCDFICSA-N 211.692 1.635 0 50 BDAA CN(CCN1CCCCC1=O)C(=O)c1ccc[nH]1 244707905 KJVQZHDOTJPUIF-UHFFFAOYSA-N 249.314 1.099 0 50 BDAA c1ccc(CN2CC[C@@H]3NCC[C@H]3C2)cc1 250645223 JWYKYWJRWSXJPQ-KBPBESRZSA-N 216.328 1.870 0 50 BDAA CCN(C)C1=NC[C@@H](c2ccccc2)N1 2325771422 OWOPCLYYRGJBGO-NSHDSACASA-N 203.289 1.639 0 50 BDAA Cc1nc(CNC(=O)c2cc(Cl)c[nH]2)n[nH]1 1180004881 KBNISVIUFYMEQP-UHFFFAOYSA-N 239.666 1.025 0 50 BDAA Cc1cc(-c2cnc(C(=O)O)nc2)ccn1 675070376 VUIUTEJUECKSKW-UHFFFAOYSA-N 215.212 1.545 0 50 BDAA O=C(CN1CCCc2ccccc21)NC1CC1 16551593 PNDVZOSRSMLQSG-UHFFFAOYSA-N 230.311 1.718 0 50 BDAA CC[C@H]1CN([C@H]2CCN(C)C2=O)CCS1 245339310 RXESVYREDFPZJP-UWVGGRQHSA-N 228.361 1.045 0 50 BDAA Cc1c(C(=O)N2CCC=C(F)C2)cnn1C 272283916 UOYPHONIWVKYKO-UHFFFAOYSA-N 223.251 1.428 0 50 BDAA COC(=O)C1(NC(=O)N(C)C(C)C)CCCC1 190645621 ISAFMEQVQGKTAJ-UHFFFAOYSA-N 242.319 1.522 0 50 BDAA COC(=O)C1(COc2ccc(OC)nc2)CC1 585122889 GJENCVFUVRARAA-UHFFFAOYSA-N 237.255 1.422 0 50 BDAA c1coc(CCc2nnc3n2CCCC3)c1 1616018913 AXSOSVSVLVCDFH-UHFFFAOYSA-N 217.272 1.993 0 50 BDAA Cc1cnn([C@](C)(C[C@@H]2CCOC2)C(=O)O)c1 1776006948 AXEKPSKKHAPYEV-CMPLNLGQSA-N 238.287 1.418 0 50 BDAA NC(=O)c1ccccc1NC(=O)c1ccncc1 119496 USDVOLDWRMEYQB-UHFFFAOYSA-N 241.250 1.433 0 50 BDAA CNC(=O)[C@H](C)Oc1ccc(C)c(C)c1 8558171 IBTIVMRCPUFQPV-JTQLQIEISA-N 207.273 1.817 0 50 BDAA c1cncc(Cn2ccnc2-c2ncc[nH]2)c1 1875243979 HAVBJPVMMDXSHY-UHFFFAOYSA-N 225.255 1.717 0 50 BDAA O=C(O)c1cccc(Br)n1 331827 XURXQNUIGWHWHU-UHFFFAOYSA-N 202.007 1.542 0 50 BDAA in-vitro Cc1ccc(CSC[C@H](N)CO)cc1 2567345 YORIOJRHRGVUSU-LLVKDONJSA-N 211.330 1.548 0 50 BDAA in-vitro CCNC(=N)NC1C2CC3CC(C2)CC1C3 328293326 VKOPOLKSAZISIW-UHFFFAOYSA-N 221.348 1.945 0 50 BDAA CCOC(=O)CC(=O)c1ccccc1F 6594575 YMUNUVJSNWUWDA-UHFFFAOYSA-N 210.204 1.962 0 50 BDAA in-vitro CC(C)O[C@@H]1CCCN(C(=O)C2(C)COC2)C1 650325412 JBUWQIFUUSSBQN-LLVKDONJSA-N 241.331 1.439 0 50 BDAA Cc1ccc(-c2noc(CCN)n2)cc1 15417121 IAKNVFODBBNBHI-UHFFFAOYSA-N 203.245 1.546 0 50 BDAA Nc1ccc(-c2nn3cnnc3s2)c(O)c1 19702627 QMFBHMKAKYQDAN-UHFFFAOYSA-N 233.256 1.141 0 50 BDAA Cc1ncc(CO)c(/C=C/Br)c1O 169337838 MBPSYOBSKMDRRZ-NSCUHMNNSA-N 244.088 1.954 0 50 BDAA O=C(N[C@H]1C[C@H](O)c2ccccc21)C(F)(F)F 200937177 KNYCCPSQQQDWMZ-IUCAKERBSA-N 245.200 1.843 0 50 BDAA O=C(NC[C@H]1CC[C@@H]2CCC[C@@H]21)c1cn[nH]c1 1857681133 ZFUPCCHBUORVHX-UMNHJUIQSA-N 233.315 1.966 0 50 BDAA CC(=O)COc1ccc2ccc(=O)oc2c1 243081 STOJMJQGRRERKR-UHFFFAOYSA-N 218.208 1.761 0 50 BDAA biogenic,in-vitro CS(=O)(=O)Cc1ccccc1Br 4290592 BULUABWJXGYTEX-UHFFFAOYSA-N 249.129 1.994 0 50 BDAA in-vitro Cc1ccccc1NC(=O)CN1CCOCC1 19973461 MRQYDKPXOXQOHS-UHFFFAOYSA-N 234.299 1.266 0 50 BDAA O=C(C1CC1)N1CCN([C@H]2C[C@H]3CC[C@H]2C3)CC1 247828081 JWPLTGSYKJNFLP-UBHSHLNASA-N 248.370 1.729 0 50 BDAA C=CC(=O)Nc1ccc(-c2nnnn2C)cc1 1776003595 ZWCGLTKSYBAEMY-UHFFFAOYSA-N 229.243 1.002 0 50 BDAA C=CC(=O)N1CC[C@@](O)(c2ccc(C)cc2)C1 1776003356 KVCPDGKFLTUGQS-AWEZNQCLSA-N 231.295 1.601 0 50 BDAA C[C@@H](C(=O)O)N1CCO[C@@](C)(c2ccccc2)C1 237511271 WEBNQLFGAJNWOP-SMDDNHRTSA-N 249.310 1.707 0 50 BDAA C[C@H](c1cccnc1)N(C)C(=O)c1ncn[nH]1 67712870 VGXYUPMRIAVNIF-MRVPVSSYSA-N 231.259 1.033 0 50 BDAA CC(C)c1nccc(NC2(CO)CCC2)n1 309400755 WGAHWMLIHKVBFQ-UHFFFAOYSA-N 221.304 1.927 0 50 BDAA CC(C)CN(CC(=N)O)C[C@@H]1CCCOC1 330653506 JOPSUTPEHCTJNA-NSHDSACASA-N 228.336 1.906 0 50 BDAA Cc1nc(Cn2c(=O)cnc3ccccc32)no1 95384646 KZEJMDCDRPASDS-UHFFFAOYSA-N 242.238 1.136 0 50 BDAA COC(=O)[C@@H]1CN(CCCCC2CC2)CCO1 952994915 ZTFQYRDULBYLGM-LBPRGKRZSA-N 241.331 1.441 0 50 BDAA O=C(c1ccncc1)N1CC[C@@H]2NCCC[C@H]2C1 1076077753 QNKWGZQHUVCAQF-STQMWFEESA-N 245.326 1.296 0 50 BDAA C[C@H]1OCC[C@@H]1NCc1ccc(C(=O)O)o1 134530099 MFGJRZLPOLIESK-APPZFPTMSA-N 225.244 1.245 0 50 BDAA Cc1ccccc1C(=O)N[C@@H]1CCSC1=O 246354 UQDIGEWIYNBXCL-SNVBAGLBSA-N 235.308 1.757 0 50 BDAA COC(=O)[C@H]1CC(=O)N(c2ccccc2C)C1 291412 DEFYQKCHHSKWKU-JTQLQIEISA-N 233.267 1.521 0 50 BDAA CC(C)c1ccc(OCC(=O)NCCO)cc1 2337633 PJTSARTVDGRBBK-UHFFFAOYSA-N 237.299 1.297 0 50 BDAA COc1ccc(S(C)(=O)=O)cc1OC 2511104 NZPKJEPBZLUNSX-UHFFFAOYSA-N 216.258 1.107 0 50 BDAA CC(C)NC(=O)[C@@H]1CC(c2ccccc2O)=NO1 4505224 UOWUJHYWOMFXSZ-LBPRGKRZSA-N 248.282 1.410 0 50 BDAA CCn1ccc(C(=O)Nc2cccc(C)n2)n1 6715300 RUDUIJVELNKJSX-UHFFFAOYSA-N 230.271 1.859 0 50 BDAA CN1CCC[C@@H]1CCN[C@H]1CCSC1 244601749 DRHJDVZKNVDIRZ-WDEREUQCSA-N 214.378 1.566 0 50 BDAA C[C@H]1CCCCN1C(=O)[C@@H](C)Nc1cnccn1 114709327 CXPXCJPWUNZFEY-WDEREUQCSA-N 248.330 1.678 0 50 BDAA O=[n+]1c2c(n(O)c3c1CCCC3)CCCCC2 103721670 AIMKFBPAXARJMI-UHFFFAOYSA-N 235.307 1.788 0 50 BDAA C/C(=C\C(=O)O)CNC(=O)OC(C)(C)C 115693667 QAHUVPIOMLSPGQ-FNORWQNLSA-N 215.249 1.542 0 50 BDAA Cc1nc[nH]c1-c1nccn1CCCN(C)C 67851259 MROLCIFXCAFWSI-UHFFFAOYSA-N 233.319 1.533 0 50 BDAA FC(F)Oc1ccc(-c2nn[nH]n2)cc1 2537659 RUBKYAZIXMYFTQ-UHFFFAOYSA-N 212.159 1.468 0 50 BDAA COc1ccc(Br)c(N)n1 71256963 AZCBCUJWVNJPRN-UHFFFAOYSA-N 203.039 1.435 0 50 BDAA C[C@H](CC(=O)N1CCC[C@H](N)C1)c1ccncc1 158515707 TZFBHEHMVJCFOR-YPMHNXCESA-N 247.342 1.525 0 50 BDAA COC(=O)c1cc(F)c(F)c(C(=O)O)c1 238362208 LNSMQSGZGVHPCU-UHFFFAOYSA-N 216.139 1.450 0 50 BDAA Cc1cccc2c(O)c(C(N)=O)cnc12 161748271 UJHKGFQOJCAWOD-UHFFFAOYSA-N 202.213 1.348 0 50 BDAA COCCn1cc2nc(Cl)nc(Cl)c2n1 230569204 ZMUFOSSHRVESLG-UHFFFAOYSA-N 247.085 1.780 0 50 BDAA Cc1[nH]ncc1C(=O)NCC1CC(F)(F)C1 293712247 RPTZIWKRZGHMOQ-UHFFFAOYSA-N 229.230 1.493 0 50 BDAA CN[C@H](C)C(=O)c1cccc2c1OCO2 95215372 QZMXFYXIDZEAQA-SSDOTTSWSA-N 207.229 1.206 0 50 BDAA in-vitro C[C@@H](N(C)C(=O)c1cc(F)c[nH]1)C(C)(C)O 296872362 JWONXLQLOFSCAP-SSDOTTSWSA-N 228.267 1.385 0 50 BDAA O=C(NCC1(Cn2ccnc2)CC1)c1ccc[nH]1 534587801 OYKXTMRCYAPVFN-UHFFFAOYSA-N 244.298 1.421 0 50 BDAA Cc1c[nH]nc1-c1ccc(N(C)C)nc1 2325793376 RWNGFYLFWQXHNA-UHFFFAOYSA-N 202.261 1.846 0 50 BDAA Cc1c(Cl)nc2ccc(C(=O)O)cn2c1=O 725245916 ZGEKCVBJZMJHIQ-UHFFFAOYSA-N 238.630 1.355 0 50 BDAA O=C1CCC[C@@H](c2cnc(C(=O)O)nc2)C1 675069199 CUYUDFKRKZXRIA-SSDOTTSWSA-N 220.228 1.402 0 50 BDAA CCCc1cnc(N2CCC[C@](C)(O)C2)nc1 670459268 IPTCXXVALWRLQZ-ZDUSSCGKSA-N 235.331 1.780 0 50 BDAA COC(=O)c1ccc(S(C)(=O)=O)c(F)c1 42684551 ACDGZYOVJKPTRE-UHFFFAOYSA-N 232.232 1.016 0 50 BDAA in-vitro CC[C@@H](NC(=O)c1nccn1C)c1ccnn1C 952967200 ZBJRIYZFNLQYOS-SECBINFHSA-N 247.302 1.035 0 50 BDAA CN(C)c1cc(N[C@H]2CC[C@H](O)CC2)ncn1 244701321 KEECNOARAMIEIY-MGCOHNPYSA-N 236.319 1.258 0 50 BDAA COc1ccc(C2(C(=O)O)CC(=O)C2)cc1 82999551 OPBBOSTZEIPADV-UHFFFAOYSA-N 220.224 1.381 0 50 BDAA in-vitro C[C@H]1CCN(Cc2ccc(F)cn2)[C@@H]1CO 276261361 RAKSXAJDZOBGJS-JOYOIKCWSA-N 224.279 1.423 0 50 BDAA CC[C@@H](C(=O)OC)N(C)Cc1nc(C)cs1 170646314 HATMWCAFTZWUFU-VIFPVBQESA-N 242.344 1.835 0 50 BDAA NCC1(OCCO)CCC(C(F)F)CC1 642882203 BGDWMCJFJGWFCF-UHFFFAOYSA-N 223.263 1.148 0 50 BDAA Cc1cc(N2CC(N3CCCC3)C2)nc(C)n1 585092611 GUZREQJGXWCTHW-UHFFFAOYSA-N 232.331 1.378 0 50 BDAA COc1nc(C)cc(N(C)Cc2cc(C)on2)n1 680620404 PRFPDXWXINXLGT-UHFFFAOYSA-N 248.286 1.726 0 50 BDAA O=C(NCC1(O)CCC1)c1nc(Cl)cs1 789956517 GNCIKJDSNQYLHT-UHFFFAOYSA-N 246.719 1.441 0 50 BDAA Cc1cc(CC(=O)N[C@@H]2CCO[C@@H](C)C2)no1 408078087 AOYFQNCJRSFINQ-WCBMZHEXSA-N 238.287 1.209 0 50 BDAA CO[C@@H]1C[C@@H](CO)N(C(=O)OC(C)(C)C)C1 116590985 ZYVBYRKLECISLP-DTWKUNHWSA-N 231.292 1.003 0 50 BDAA in-vitro C[C@]1(C(=O)O)CC(c2ccccc2F)=NO1 4512123 FALZLFVZKITYQX-LLVKDONJSA-N 223.203 1.793 0 50 BDAA in-vitro Cc1cc(C(=O)O)ccc1N1CCOCC1 9260152 WFJKSKWRBZDCKE-UHFFFAOYSA-N 221.256 1.530 0 50 BDAA in-vitro Cc1cc(F)cc(C(=O)N(C)[C@H](C)CO)c1 159039490 OIVLICLVUJCWIU-SECBINFHSA-N 225.263 1.587 0 50 BDAA O=C(Cc1ccc(Cl)cc1)Nc1nnn[nH]1 6506083 HRDAHLAAQRODHT-UHFFFAOYSA-N 237.650 1.034 0 50 BDAA COCc1c(F)c(F)c(CO)c(F)c1F 14628943 YFHZSPDQKWFAPH-UHFFFAOYSA-N 224.153 1.882 0 50 BDAA C=CC(=O)NC[C@H]1Cc2ccccc2N(C)C1 888098419 FBVULCKCSZFLBJ-LLVKDONJSA-N 230.311 1.597 0 50 BDAA c1cc2c(c(-c3cnccn3)c1)CCNC2 71747121 SUNLNBWGJXETDV-UHFFFAOYSA-N 211.268 1.789 0 50 BDAA COC(=O)c1cnc(N2CC[C@H]3CCC[C@@H]32)nc1 408107222 MZXADTRIYISGSY-KOLCDFICSA-N 247.298 1.642 0 50 BDAA COC(=O)c1cnc2c(c1)CCN2C(=O)C1CC1 2325806498 BVVOSBVAJNWYKI-UHFFFAOYSA-N 246.266 1.167 0 50 BDAA CCC/C=C/C=C/C=C/[C@@H]1OCC[C@@H](O)[C@@H]1O 2332918058 AVLDYOYSUDIRTQ-RVJSJPPLSA-N 238.327 1.966 0 50 BDAA S=C(c1ccccc1)N1CCOCC1 40404 AEKJTLISCSMKLR-UHFFFAOYSA-N 207.298 1.694 0 50 BDAA CC(C)(CO)NC(=O)c1ccc(Cl)cc1 51005 NPCDBNLEKJGIOD-UHFFFAOYSA-N 227.691 1.841 0 50 BDAA COc1cc(C(=O)O)cc(OC)c1OC(C)=O 58194 VEJHIZHVFWVWRQ-UHFFFAOYSA-N 240.211 1.327 0 50 BDAA biogenic,in-vitro Nc1nnc(SCc2ccccn2)s1 282586 CDFFVSBBDVTTFB-UHFFFAOYSA-N 224.314 1.808 0 50 BDAA C[C@H](Cn1cc(Br)cn1)C(=O)O 2534249 BDLOXYQKJPRPLS-RXMQYKEDSA-N 233.065 1.366 0 50 BDAA CCCn1ncc(OC)c(Cl)c1=O 2870840 PMOOWUJKWGQJKN-UHFFFAOYSA-N 202.641 1.315 0 50 BDAA O=C(Nc1ccccc1)C(=O)NC1CCCC1 2959530 KWQNHOULFFMBGZ-UHFFFAOYSA-N 232.283 1.684 0 50 BDAA O=C(Nc1ccccc1Cl)C(=O)NC1CC1 2998731 XDVOTUNHOMMHRR-UHFFFAOYSA-N 238.674 1.557 0 50 BDAA O=C(CSc1ncn[nH]1)NC1CCCCC1 3301835 FKSCOZSUODMJCP-UHFFFAOYSA-N 240.332 1.346 0 50 BDAA C[C@H]1COCCN1C[C@@H](O)c1ccccc1F 221354824 BYBHCYOEAHWITC-GXFFZTMASA-N 239.290 1.580 0 50 BDAA CC(=O)Nc1cccc(-c2cnn(C)c2N)c1 65404629 GUNNBURMIOYKQI-UHFFFAOYSA-N 230.271 1.628 0 50 BDAA c1ccc(CN2C[C@H]3COC[C@H]3C2)cc1 114495781 CVRHDLHYOBFXGB-BETUJISGSA-N 203.285 1.765 0 50 BDAA CCOc1cc(CCN)cc(OC)c1OC 27302572 HNBAVLIQFTYMAX-UHFFFAOYSA-N 225.288 1.604 0 50 BDAA in-vitro C[C@H]1C[C@H]1NC(=O)NCC1(C(=O)O)CCCC1 137911301 WAGDHUSXNVTRGJ-DTWKUNHWSA-N 240.303 1.339 0 50 BDAA O=C(O)[C@@H]1CS[C@@H](c2ccccc2)N1 40088 AZDYQBFYMBALBY-IUCAKERBSA-N 209.270 1.475 0 50 BDAA biogenic,in-vitro C[C@H](O)CNC(=O)[C@H]1C[C@H]1c1ccc(F)cc1 127067164 GJXRRXCAGBDQNA-UWJYBYFXSA-N 237.274 1.426 0 50 BDAA CC(C)(CN)NC(=O)OCc1ccccc1 39952302 HKVCDZMBQWFWAB-UHFFFAOYSA-N 222.288 1.650 0 50 BDAA in-vitro CCOCCCN(CCCN)Cc1ccco1 32919814 LHYFPBCXOHOFLS-UHFFFAOYSA-N 240.347 1.857 0 50 BDAA C[C@@H]1CN(C)c2ccccc2CN1CCC(=O)O 237499589 NNWQOWCEIGBIDK-LLVKDONJSA-N 248.326 1.802 0 50 BDAA O=C1N(Cc2ccccc2)C[C@@]12CCCN2 214468787 JNKKPGSCKHEUKI-ZDUSSCGKSA-N 216.284 1.151 0 50 BDAA C[C@H]1CC[C@H](CCC(=O)NCCCC(=O)O)O1 237611240 GJECXWUUZAIWLU-VHSXEESVSA-N 243.303 1.315 0 50 BDAA CS[C@H]1CCN(C(=O)CC(F)(F)F)C1 334552616 DNLYJAWRTSSSKE-LURJTMIESA-N 227.251 1.903 0 50 BDAA CCc1occc1C(=O)N1CC[C@@](O)(C2CC2)C1 336154214 PUCSJAZLXGLVFP-AWEZNQCLSA-N 249.310 1.829 0 50 BDAA Cc1cc(F)c(C(=O)O)nc1Br 238523851 HZDIGGPUFHBKHW-UHFFFAOYSA-N 234.024 1.990 0 50 BDAA C[C@@H]1CSCCN1C(=O)[C@H]1CC1(F)F 336205182 KNLOYHITRGKBLZ-RNFRBKRXSA-N 221.272 1.606 0 50 BDAA CCn1cnnc1NC(=O)[C@@H]1CCCO[C@H]1C 285825452 NZMLQOJWVZRJMN-DTWKUNHWSA-N 238.291 1.052 0 50 BDAA CC[C@H](C(=O)O)n1ncnc1Br 223250634 SHOSBEVTSSGVLN-SCSAIBSYSA-N 234.053 1.076 0 50 BDAA Nc1nccc(C(=O)O)c1C(F)(F)F 238698472 MBZGWQHSBVCVCE-UHFFFAOYSA-N 206.123 1.381 0 50 BDAA COc1cc(Br)cc2c1[C@@H](N)CO2 238454727 QOOMPYQECJRTSO-LURJTMIESA-N 244.088 1.850 0 50 BDAA Cc1cc(C)c(C(=O)N2CC[C@H]2C)c(O)n1 914158975 ZTFQSDYEEQNFHL-SECBINFHSA-N 220.272 1.638 0 50 BDAA COC(=O)NCCCCN1[C@@H](C)CC[C@H]1C 96027393 FWERZICOLISZGX-PHIMTYICSA-N 228.336 1.995 0 50 BDAA O=C([C@H]1CCCS1)N1CCC=C(F)C1 273109763 QYDLMSKJVUSMSH-SECBINFHSA-N 215.293 1.968 0 50 BDAA CC(C)n1cc(CN(C)Cc2nncn2C)cn1 567085633 BZNXVFWXIHTWJW-UHFFFAOYSA-N 248.334 1.225 0 50 BDAA Cc1ccc2n[nH]cc2c1[C@H]1CC[C@H](N)CN1 757209918 GQLVZCFAUGOOJK-JOYOIKCWSA-N 230.315 1.623 0 50 BDAA CCCc1nc(C)cc(NCc2nc(O)n[nH]2)n1 952986099 WUMAEGYAPFWZKQ-UHFFFAOYSA-N 248.290 1.173 0 50 BDAA C1C[C@H]2CNC[C@@]2(c2nc(CC3CC3)no2)C1 407986769 IRMGZFTVWRORAB-GWCFXTLKSA-N 233.315 1.663 0 50 BDAA O=C(Nc1cccc2nn[nH]c12)[C@H]1CCCCO1 640379378 GHLYZOXJUHCWPZ-SNVBAGLBSA-N 246.270 1.466 0 50 BDAA CCC[C@H](N)C(=O)N(CC)Cc1ccoc1 195554201 HOSUZHBZMRYVRV-NSHDSACASA-N 224.304 1.756 0 50 BDAA C=CC(=O)N1CC[C@@H](Cc2nccs2)C1 899226618 VRJJYZJYISFLBC-VIFPVBQESA-N 222.313 1.720 0 50 BDAA COc1cccc([C@H]2CCNC2)c1OC 19088860 HEPGYNRBQZZNML-VIFPVBQESA-N 207.273 1.781 0 50 BDAA CCOC(=O)C(=O)c1ccc2c(c1)OCCO2 4218474 ZHCREKCZMKTIPQ-UHFFFAOYSA-N 236.223 1.204 0 50 BDAA in-vitro O=C(C(C1CC1)C1CC1)N1CCn2ncnc2C1 329970476 VAAUYXSXYZIBHM-UHFFFAOYSA-N 246.314 1.057 0 50 BDAA C=CC(=O)N1CC[C@H](Oc2cccc(F)c2)C1 1120458808 BMFTWLYRMGZTGG-LBPRGKRZSA-N 235.258 1.991 0 50 BDAA COc1ccccc1-n1cnc(C(=O)O)c1 12404853 CSTVJCHUHHLAMZ-UHFFFAOYSA-N 218.212 1.579 0 50 BDAA CCOC(=O)[C@]1(CC2CC2)CCCNC1 205361171 IPTOBMOYRIRQTP-LBPRGKRZSA-N 211.305 1.719 0 50 BDAA CC(C)(C)OC(=O)N1CCCC[C@@H]1CO 168914 PZTAGFCBNDBBFZ-SECBINFHSA-N 215.293 1.768 0 50 BDAA in-vitro Cc1onc(-c2ccccn2)c1C(=O)O 5027236 MIFBBWWDOGDMEN-UHFFFAOYSA-N 204.185 1.743 0 50 BDAA in-vitro NS(=O)(=O)c1ccc(Cl)cc1F 5937032 MASZNIUZKMPEKE-UHFFFAOYSA-N 209.629 1.127 0 50 BDAA in-vitro CC(=O)c1nnn(-c2ccccc2)c1C 11888158 IRULHKBULHXTIX-UHFFFAOYSA-N 201.229 1.778 0 50 BDAA in-vitro C=CC(=O)N[C@@H]1CC[C@@H]2CN(C)C[C@H]2C1 1875367283 MPKVUICHRYWGRR-GMTAPVOTSA-N 208.305 1.019 0 50 BDAA C=CC(=O)N1CC(C)(C)O[C@]2(CCCOC2)C1 888098904 XDGCXKSQNVLCTM-CYBMUJFWSA-N 239.315 1.359 0 50 BDAA Cn1c(O)nnc1-c1ccc(Cl)cn1 1775956287 KCOSQAREGYASEJ-UHFFFAOYSA-N 210.624 1.236 0 50 BDAA C=CC(=O)N1CCCC[C@H]1[C@@H](O)C(F)(F)F 1776003477 RRPNQLHZMXZSLS-IONNQARKSA-N 237.221 1.477 0 50 BDAA CC(C)CN(CC(=O)O)C(=O)[C@H]1C[C@H]1C1CC1 236678502 RYHUPMCDMVULLF-QWRGUYRKSA-N 239.315 1.602 0 50 BDAA Cc1nc2ccc(N3C(=O)CCC3=O)cc2[nH]1 13111178 FQCVBCKSINXFKS-UHFFFAOYSA-N 229.239 1.525 0 50 BDAA CC(C)CC1CCN(C(=O)[C@H](C)N)CC1 195542507 SGDWIEBZLQXFKN-JTQLQIEISA-N 212.337 1.618 0 50 BDAA COC(O)=C([N+]#N)S(=O)(=O)c1ccccc1 1857777823 KPNCGLSDUFKJNV-UHFFFAOYSA-O 241.248 1.644 0 50 BDAA C=CC(=O)NCCn1c(C)cc2ccncc21 2325899135 QJAZYTQQTBLCHP-UHFFFAOYSA-N 229.283 1.647 0 50 BDAA NC[C@H](CC(=O)O)c1ccc(Cl)cc1 61 KPYSYYIEGFHWSV-QMMMGPOBSA-N 213.664 1.857 0 50 BDAA fda OC[C@H]1CCCN(Cc2ccsc2)C1 247549 RWUHIEKWDSZKEQ-JTQLQIEISA-N 211.330 1.952 0 50 BDAA Cc1nnc(NC(=O)COc2ccccc2)s1 322880 QOTPWRXOHMHZKU-UHFFFAOYSA-N 249.295 1.864 0 50 BDAA CN(C)Cc1ccc(-c2cc[nH]n2)c(CO)c1 2356155694 JSDHANNBKXZCEV-UHFFFAOYSA-N 231.299 1.631 0 50 BDAA Cc1c(-c2cc(C(=O)O)on2)cnn1C 2538061 BTSNBPGQHKIMQJ-UHFFFAOYSA-N 207.189 1.082 0 50 BDAA in-vitro CC(=O)c1cnc(NC(=O)c2oc(C)nc2C)o1 2356166161 PPBBGMBDTBQPQY-UHFFFAOYSA-N 249.226 1.734 0 50 BDAA CC(C)CC(=O)NC[C@@H](C)NC(=O)CC(C)C 2767131 VFAKRNCNPQGADN-LLVKDONJSA-N 242.363 1.700 0 50 BDAA CCCNC(=O)Nc1ccc2c(c1)nnn2C 2838145 XYGYYWYQMJUEIS-UHFFFAOYSA-N 233.275 1.500 0 50 BDAA COc1ccc(-c2cc(C(=O)O)n[nH]2)c(OC)c1 6848817 NNRQDSXAXNEQKQ-UHFFFAOYSA-N 248.238 1.792 0 50 BDAA Cc1ccc(Nc2ncnc(N)n2)c(C)c1 8703315 NWQDRQLOBHQIGL-UHFFFAOYSA-N 215.260 1.814 0 50 BDAA CC1(C)[C@H]2CC[C@]13CS(=O)(=O)N=C3C2 100004000 ZAHOEBNYVSWBBW-OIBJUYFYSA-N 213.302 1.597 0 50 BDAA in-vitro Cc1cccc(N2CCN(CCCN)C[C@H]2C)c1 101251096 BEJBDSYKNRUYOV-CQSZACIVSA-N 247.386 1.854 0 50 BDAA Cc1csc(NC(=O)CN2CCCC2)n1 10495304 AHRPYYORYUSKJR-UHFFFAOYSA-N 225.317 1.486 0 50 BDAA Clc1ncnc2c1nnn2Cc1ccccc1 39251792 KVYUVZPCMWVWAU-UHFFFAOYSA-N 245.673 1.923 0 50 BDAA COC(=O)c1c(C(F)(F)F)nn(C)c1Cl 1385373 NYUZQKQIFYNNNQ-UHFFFAOYSA-N 242.584 1.879 0 50 BDAA C[C@@H]1CC[C@@H](CNC(=O)C2(C(=O)O)CCC2)C1 230501438 DJFXOXVELOVDRK-NXEZZACHSA-N 239.315 1.794 0 50 BDAA CCOC(=O)C1(C(=O)OCC)C[C@H]2CC[C@@H]2C1 71785526 TVAZRZBZVSYBOB-NXEZZACHSA-N 240.299 1.919 0 50 BDAA Cc1ccc2c(=O)n([C@H]3CCCNC3)cnc2c1 32500769 TUIBVGCFNPRJTH-NSHDSACASA-N 243.310 1.629 0 50 BDAA CC1(C)CC(=O)c2cnc(NC#N)nc2C1 71384997 NKLQVTBCUWDFPQ-UHFFFAOYSA-N 216.244 1.525 0 50 BDAA CC[C@]1(CO)CCCN1C(=O)CCCC(C)=O 331316505 YLZPWAIFCYPNEX-CYBMUJFWSA-N 241.331 1.509 0 50 BDAA CC(C)[C@@](C)(NC(=O)[C@@H]1CC1(F)F)C(=N)O 331765590 OQGGLKJUKLARDY-IMTBSYHQSA-N 234.246 1.708 0 50 BDAA Cc1ccc(CN2CC[C@H](C(N)=O)C2)s1 157172957 BLAVMRRCTRGBLN-VIFPVBQESA-N 224.329 1.364 0 50 BDAA OC[C@H](CC1CCCCC1)Nc1ncncn1 219353406 POHAIQMXXGEDBH-NSHDSACASA-N 236.319 1.615 0 50 BDAA FC[C@H]1CN(Cc2cccs2)CCO1 334831463 ZIPGJUBMPNVVGS-VIFPVBQESA-N 215.293 1.918 0 50 BDAA CN(Cc1cccnc1)C(=O)[C@@]1(C)C[C@@H]1F 335070655 SNTHTOZPAZVMDD-JQWIXIFHSA-N 222.263 1.788 0 50 BDAA Cc1cc(Cl)nc([C@@H]2CCS(=O)(=O)C2)n1 134551330 WOARBSAJQNOOTQ-SSDOTTSWSA-N 246.719 1.341 0 50 BDAA C[C@@H]1COCCN1C(=O)OC(C)(C)C 40448664 LSDUBIYDVJGIQH-MRVPVSSYSA-N 201.266 1.642 0 50 BDAA O=C(O)c1nc(Br)ccc1F 85221912 XCYYBWHCNWDFMO-UHFFFAOYSA-N 219.997 1.681 0 50 BDAA in-vitro Brc1cnn2c1NCCC2 84236645 FMCODSVQVCHVCW-UHFFFAOYSA-N 202.055 1.461 0 50 BDAA COc1cc(C(=O)O)c(C(F)(F)F)cn1 238358231 WWWPGPPVWJWILM-UHFFFAOYSA-N 221.134 1.807 0 50 BDAA CCCc1cnc(N2C[C@@H]3CC[C@H](C2)[C@H]3N)nc1 534593127 MHIDZTRBHGQOKT-CLLJXQQHSA-N 246.358 1.603 0 50 BDAA CCN1CCC[C@H]1CN(C)Cc1ncc(C)[nH]1 628167980 HDFZIDMZJDWHOF-LBPRGKRZSA-N 236.363 1.634 0 50 BDAA Cc1nc(-c2ccn(C)c2C)n(CC(C)(C)O)n1 825273291 YBRKAYJWTJNBBQ-UHFFFAOYSA-N 248.330 1.671 0 50 BDAA CCCCNC(=O)NCC1(N)CCC(C)CC1 725254813 DTAIDOUXBDOVHJ-UHFFFAOYSA-N 241.379 1.993 0 50 BDAA Cc1nocc1S(=O)(=O)N1CCCSC1 952876758 DTWFJKIMMIDCBR-UHFFFAOYSA-N 248.329 1.068 0 50 BDAA CSc1ccccc1C(=O)N1CCOCC1 581178 UJGFCOJTOPSIGB-UHFFFAOYSA-N 237.324 1.881 0 50 BDAA C=CC(=O)N1C[C@H](C)O[C@](C)(C(F)F)C1 698789956 YDMGGXONDNYRPH-XVKPBYJWSA-N 219.231 1.444 0 50 BDAA Cn1cncc1-c1cccc(C(=O)O)c1 90686614 CCTCZHDQSJKDGB-UHFFFAOYSA-N 202.213 1.785 0 50 BDAA in-vitro Nc1cc(Br)cc(C(=O)O)c1N 96028378 JVEDLHSFCNPYJQ-UHFFFAOYSA-N 231.049 1.312 0 50 BDAA in-vitro COC[C@H](O)CNc1ccncc1Cl 86778448 ASCWWXMONDMTJG-SSDOTTSWSA-N 216.668 1.154 0 50 BDAA COCC1CN(C(=O)C[C@@H]2C[C@H]3CC[C@H]2C3)C1 585126862 KBAWWDYHYPVJTJ-DRZSPHRISA-N 237.343 1.918 0 50 BDAA CN(CCN(C)C1CCCC1)Cc1cncnc1 1506415355 NBDLNTFDFSXVBX-UHFFFAOYSA-N 248.374 1.783 0 50 BDAA Cc1[nH]ccc1C(=O)N[C@H]1CCn2ccnc21 1353699731 LVFRCXSBYJUPCK-JTQLQIEISA-N 230.271 1.394 0 50 BDAA O=C(NCC[C@@H]1CCOC1)c1cnsc1 1857685299 QYQAVNWKRNKDQK-MRVPVSSYSA-N 226.301 1.300 0 50 BDAA CC(C)(C)OC(=O)C(=O)OC(C)(C)C 1845820 CIYGMWIAXRMHQS-UHFFFAOYSA-N 202.250 1.670 0 50 BDAA in-vitro CC(C)(C)C(=O)Nc1cnccc1CO 4204271 AQXVQTJWSOVCFB-UHFFFAOYSA-N 208.261 1.559 0 50 BDAA in-vitro Nc1nccc(-c2ccc(C(=O)O)cc2)n1 12956716 STTNRXJTCMXMSX-UHFFFAOYSA-N 215.212 1.424 0 50 BDAA in-vitro Nc1ccccc1S(=O)(=O)N1CCCC1 20155289 AMFUKILZHOHKOZ-UHFFFAOYSA-N 226.301 1.053 0 50 BDAA in-vitro OC[C@@H]1CCCN1C[C@@H](O)c1cccc(F)c1 229306598 OSEAZCIPVIVMLF-QWHCGFSZSA-N 239.290 1.316 0 50 BDAA C[C@@H]1COC[C@@H](C)N1C(=O)CC1CCNCC1 237461797 CZRVWMGONRIJPT-GHMZBOCLSA-N 240.347 1.012 0 50 BDAA CCOC(=O)c1cc2c([nH]c1=O)C[C@@H](C)CC2=O 13637177 WYFZFJHHMCCAGD-SSDOTTSWSA-N 249.266 1.317 0 50 BDAA CC(C)OC(=O)CN1C(=O)c2ccccc2C1=O 193470 URWXPEIUWRCVQL-UHFFFAOYSA-N 247.250 1.234 0 50 BDAA COC(=O)c1[nH]c2cc(OC)ccc2c1N 530046 RBSGNWXMWYXCGC-UHFFFAOYSA-N 220.228 1.545 0 50 BDAA in-vitro CC(=O)CC(=O)Nc1ccc2c(c1)OCO2 814430 GNHMASLUAKCYBK-UHFFFAOYSA-N 221.212 1.333 0 50 BDAA in-vitro O=C(O)Cc1nnc(-c2ccccc2)[nH]1 2559717 LUBYKFDMRGPUHL-UHFFFAOYSA-N 203.201 1.099 0 50 BDAA in-vitro CC1(C)CN([C@H]2CCCNCC2)C(=O)O1 1857783410 MLABFIGUHVSNRU-VIFPVBQESA-N 212.293 1.359 0 50 BDAA C=CC(=O)NC1(c2ccnc(C)n2)CC1 1875366601 QHSMYOWNXGYIIJ-UHFFFAOYSA-N 203.245 1.076 0 50 BDAA C=CC(=O)N[C@@H]1CCC[C@@H](C(=O)O)CC1 1776006445 VYLZXYSDYPOSBL-RKDXNWHRSA-N 211.261 1.322 0 50 BDAA C=CC(=O)N1CCCC[C@@H]1[C@@H](O)C(F)(F)F 1776003478 RRPNQLHZMXZSLS-VXNVDRBHSA-N 237.221 1.477 0 50 BDAA CO[C@H](C)COC(=O)C[C@@H](CN)CC(C)C 408525700 VPYLZMNNXMEMRA-MNOVXSKESA-N 231.336 1.576 0 50 BDAA CC(C)[C@H](CO)CNC(=O)[C@H]1CCO[C@H](C)C1 330675241 JBHXVCQAZLVYDM-WOPDTQHZSA-N 243.347 1.182 0 50 BDAA Cc1ccc(-c2n[nH]c(N3CCOCC3)n2)cc1 2100547867 POKMTDGMJDJGNO-UHFFFAOYSA-N 244.298 1.617 0 50 BDAA C[C@@H]1OCC[C@@H]1NCc1ccc(C(=O)O)o1 134530124 MFGJRZLPOLIESK-CBAPKCEASA-N 225.244 1.245 0 50 BDAA O=C(NC[C@@H]1CCCO1)NC1CCCCC1 46868 RYUZWZOTJULRNS-NSHDSACASA-N 226.320 1.797 0 50 BDAA S=C(NC1CCCCC1)NN1CCOCC1 37285 GGELBIUZOQWPIW-UHFFFAOYSA-N 243.376 1.030 0 50 BDAA CCN1C(=O)[C@](O)(CC(C)=O)c2ccccc21 102383 OYDAEUZDNCEMHR-ZDUSSCGKSA-N 233.267 1.220 0 50 BDAA O=C(O)C1CCN(C(=O)C2CCCCC2)CC1 154886 GEQOTAQXXZTTQZ-UHFFFAOYSA-N 239.315 1.890 0 50 BDAA COc1cc(OC)c(NC=O)cc1Cl 394982 BEVYVHFVUZEDRP-UHFFFAOYSA-N 215.636 1.926 0 50 BDAA COc1ccc(OC)c(N(C(N)=O)C(C)C)c1 396946 NBULJSHSOIUWEN-UHFFFAOYSA-N 238.287 1.997 0 50 BDAA COc1ccc(NC(=O)NC2CC2)cc1 397701 NVILTXLVQCDGEY-UHFFFAOYSA-N 206.245 1.979 0 50 BDAA CN1C(=O)c2ccccc2N(C)[P@H]1=O 398941 SYZBIVWFXHGLRK-UHFFFAOYSA-N 210.173 1.598 0 50 BDAA CN1CCN(c2nc(Cl)ncc2F)CC1 2028705 ZJNIGBKSMFMPMN-UHFFFAOYSA-N 230.674 1.021 0 50 BDAA O=C1N(Cc2ccccn2)CCC[C@@]12CCCN2 2356143444 HZQBSSICVIQFPI-AWEZNQCLSA-N 245.326 1.326 0 50 BDAA Cc1nc(-c2ccnnc2)nc(C)c1C 2356147625 FYXTZNOMYVFSCO-UHFFFAOYSA-N 200.245 1.859 0 50 BDAA c1ccc(OCCNC[C@@H]2CCCO2)cc1 2390512 KQESXQMPXOHCCM-ZDUSSCGKSA-N 221.300 1.834 0 50 BDAA O=C1[C@@H]2[C@@H](C(=O)N1c1cccnc1)[C@H]1C=C[C@H]2C1 100301292 FRJLMKLXPWNZOS-QSFUFRPTSA-N 240.262 1.393 0 50 BDAA CC(C)NC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)O 100150883 XWRKIOGRAKZBPG-QEYWKRMJSA-N 225.288 1.258 0 50 BDAA CC(C)n1c(CCc2ccccc2)n[nH]c1=O 67849962 LQAJENRXFZWVEW-UHFFFAOYSA-N 231.299 1.938 0 50 BDAA Cc1ccncc1CN(C)C(=O)Cc1cc[nH]n1 357796047 JFILIWUHPIYAKR-UHFFFAOYSA-N 244.298 1.314 0 50 BDAA Cc1cc(C(=O)N2CCC[C@H]2CCCO)ccn1 235831524 KRTLKPBZVXALGW-ZDUSSCGKSA-N 248.326 1.767 0 50 BDAA N[C@@H]1CC[C@H](C(=O)Nc2cccc3[nH]nnc23)C1 72477353 XKTZHACOLBRJIF-JGVFFNPUSA-N 245.286 1.024 0 50 BDAA CCOC(=O)C(=O)c1cc(OC)cc(OC)c1 85650776 ZNRUMEIEXZJLTP-UHFFFAOYSA-N 238.239 1.450 0 50 BDAA Cc1cc(F)cc(N[C@@H]2CCNC2=O)c1 178793004 FUFLXFHRZJRMGA-SNVBAGLBSA-N 208.236 1.435 0 50 BDAA C1CC(c2nnc(NC[C@@H]3CCCO3)o2)C1 95358413 FZLFREACGALQME-VIFPVBQESA-N 223.276 1.928 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@@H]2CN[C@@H]2CC1 90635804 UAPBLNAOCMMCAZ-NXEZZACHSA-N 226.320 1.605 0 50 BDAA CC(C)(C)/C=C/C(=O)N1CCC(C(=O)O)CC1 236735452 RARUAUFLBGMFCJ-QPJJXVBHSA-N 239.315 1.912 0 50 BDAA CCc1ncnc(N2C[C@@H](F)C[C@H]2CO)c1F 344151681 VMGCKCCHDDQNFG-YUMQZZPRSA-N 243.257 1.087 0 50 BDAA O=C1N[C@]2(CCCSC2)N2CCCC[C@H]12 245338878 PAOCMMGWHOVMQK-MWLCHTKSSA-N 226.345 1.194 0 50 BDAA O=C1NCCS[C@@H]1c1ccc(F)cc1 261507542 JRSUYHOXEXEDLL-SECBINFHSA-N 211.261 1.730 0 50 BDAA Cc1nc(C(=O)NCCc2cn[nH]c2)cs1 379790258 ACFXZOGHLCRYGF-UHFFFAOYSA-N 236.300 1.147 0 50 BDAA CC[C@@H](N[C@H]1CC(C)(C)OC1(C)C)C(N)=O 132688935 MNZGELBQXQRQMZ-BDAKNGLRSA-N 228.336 1.186 0 50 BDAA OCCSCc1nc2ccccc2[nH]1 19087742 FNVQKUQUOVDHNG-UHFFFAOYSA-N 208.286 1.788 0 50 BDAA NC1(c2cccc(C(F)(F)F)c2)COC1 71792978 RQVISRRMGVHPRR-UHFFFAOYSA-N 217.190 1.890 0 50 BDAA in-vitro O=C(Nc1ccnnc1)c1cccc2c1OCO2 1460785025 CGXJQNIBUILKHP-UHFFFAOYSA-N 243.222 1.458 0 50 BDAA CCOC(=O)c1ccn(-c2ccc(C)cn2)n1 95704751 FGKGNTLKAFZKOW-UHFFFAOYSA-N 231.255 1.752 0 50 BDAA in-vitro CCN(CC)C(=O)[C@H](N)c1ccccc1 95864184 KPELKXJLJANTNR-LLVKDONJSA-N 206.289 1.555 0 50 BDAA in-vitro CCn1cc(OCCOC[C@H]2CCCO2)cn1 170617995 RIEIQMKIYWSAMP-LLVKDONJSA-N 240.303 1.477 0 50 BDAA CONC(=O)N[C@@H]1[C@H]2CCO[C@@H]2C12CCCC2 170690815 TZQDFAWSKIYJHB-BBBLOLIVSA-N 240.303 1.195 0 50 BDAA O=CNc1cccc(NC(=O)[C@H]2CCCCO2)c1 1616032615 RRUCGXXUPYDOMJ-GFCCVEGCSA-N 248.282 1.763 0 50 BDAA COc1ccc2[nH]c3c(c2c1)CCNC3=O 88576 PWARHDUWOJUADN-UHFFFAOYSA-N 216.240 1.462 0 50 BDAA biogenic,in-vitro CN(C)C(=O)Nc1cccc(C(=O)O)c1 2524684 DKSNZGIASOHSLG-UHFFFAOYSA-N 208.217 1.478 0 50 BDAA in-vitro COC(=O)c1c(N)sc2c1CCCC2 3882867 DKYYKIHEIOOWRB-UHFFFAOYSA-N 211.286 1.996 0 50 BDAA in-vitro CC(C)(C)OC(=O)NCCC(N)=S 5500943 OBDMXQCRRWGEQM-UHFFFAOYSA-N 204.295 1.187 0 50 BDAA in-vitro CCNC(=O)c1ccc(Br)o1 6046677 FQVDRPFZAGIJTN-UHFFFAOYSA-N 218.050 1.792 0 50 BDAA in-vitro CCOc1ccc(C=O)cc1COC(C)=O 19094344 VFSCOQZLSGLLFQ-UHFFFAOYSA-N 222.240 1.961 0 50 BDAA in-vitro CCCCOC(=O)[C@@H](N)Cc1ccsc1 1772801722 XPOMQSPITSDPFU-JTQLQIEISA-N 227.329 1.961 0 50 BDAA NC(=O)N[C@@H]1CCC(=O)c2ccccc21 5739355 IJZZSWLXYHJDQU-SECBINFHSA-N 204.229 1.373 0 50 BDAA Cc1c(C)n(O)[n+]([O-])c1-c1ccccc1 11525647 XAPLLNJSYWYMKK-UHFFFAOYSA-N 204.229 1.643 0 50 BDAA COC(=O)CCNc1ccc(OC)cc1 4850846 RHVWXNYKTFBAPC-UHFFFAOYSA-N 209.245 1.670 0 50 BDAA in-vitro C[C@@H]1C[C@H]1C(=O)NCCc1cccc(C(=O)O)c1 111403447 GMGUGHYTCXOLEX-BXKDBHETSA-N 247.294 1.700 0 50 BDAA COc1ccccc1NC(=O)CN1CCCC1 5064390 VZWQGSSOWGZMHJ-UHFFFAOYSA-N 234.299 1.730 0 50 BDAA Cc1nnc(CNC(=O)/C=C/c2ccccc2)o1 918628465 NYPNJPJOBGMMTI-BQYQJAHWSA-N 243.266 1.708 0 50 BDAA Cc1n[nH]cc1CN(C)c1ccncn1 1875287102 VJZOANHCTWLODJ-UHFFFAOYSA-N 203.249 1.145 0 50 BDAA COc1nsc(OC)c1[C@@H](C)NC(C)=O 1875299499 NBYHYMNVTSUVDN-RXMQYKEDSA-N 230.289 1.357 0 50 BDAA C=CC(=O)N1CCc2c(ccnc2N(C)C)C1 1776003858 ILFWWIFQAQNLIT-UHFFFAOYSA-N 231.299 1.218 0 50 BDAA C[C@@H]1CC[C@@]1(NC(=O)OC(C)(C)C)C(=O)O 204544856 JTWNSXKMNKBCMH-HQJQHLMTSA-N 229.276 1.764 0 50 BDAA CN(C)CCOc1ccc2cncc(N)c2c1 2325864901 DMXBTDJRLPYELT-UHFFFAOYSA-N 231.299 1.757 0 50 BDAA COc1ccc2occ(C=O)c(=O)c2c1 57948 ILFXSWVYDSZVBC-UHFFFAOYSA-N 204.181 1.614 0 50 BDAA biogenic,in-vitro O=C(O)c1cc2cc(O)ccc2cc1O 156898 QMWOUSYSNFCKAZ-UHFFFAOYSA-N 204.181 1.949 0 50 BDAA in-vivo COc1ccc(C(=O)N2CCCC2)cc1 299240 QTVNUTRPVMDAJC-UHFFFAOYSA-N 205.257 1.931 0 50 BDAA O=C(O)[C@@H]1CCCC[C@@H]1C(=O)N1CCCCC1 340612 HNJPLFABNAMDGK-WDEREUQCSA-N 239.315 1.890 0 50 BDAA O=C(O)[C@@H]1CC[C@@H](C(=O)O)c2ccccc21 390078 WDFBLFTVCQEYEB-NXEZZACHSA-N 220.224 1.817 0 50 BDAA Cc1cc(C(=O)Nc2cccnc2)no1 426278 UMGGLCPRBMHTEY-UHFFFAOYSA-N 203.201 1.630 0 50 BDAA CSc1nnc(-c2cccc(C)c2)n1N 458159 VLOIXUSTIIGTDA-UHFFFAOYSA-N 220.301 1.689 0 50 BDAA COc1cc2nc(C)n(C)c(=O)c2cc1OC 1566381 GKJZZPGNBQWSAV-UHFFFAOYSA-N 234.255 1.259 0 50 BDAA COC[C@@H](C)NC(=O)/C=C/c1ccc(OC)cc1 2832330 OHTOWYVTYKJAJY-OALRPVAKSA-N 249.310 1.860 0 50 BDAA CCNC(=O)C(=O)Nc1ccc(Cl)cc1 2900417 GKNJVUBRCSPTHN-UHFFFAOYSA-N 226.663 1.415 0 50 BDAA COc1ccc(F)cc1-c1cc(C(=O)O)n[nH]1 6848864 OFALKCFDSLWCOM-UHFFFAOYSA-N 236.202 1.923 0 50 BDAA CCCCc1c(O)nc2ccccn2c1=O 100039859 DILLAEPULZNINL-UHFFFAOYSA-N 218.256 1.743 0 50 BDAA O=C(Nc1ccc(Cl)cc1)C1=NCCCN1 170621782 SCAWJDFYALAZPQ-UHFFFAOYSA-N 237.690 1.670 0 50 BDAA CCOC(=O)[C@H]1CCCN(Cc2cccnc2)C1 22591543 GVLBDFVUSANMGP-ZDUSSCGKSA-N 248.326 1.857 0 50 BDAA COC(=O)c1cc(C(F)(F)F)cc(N)n1 117997431 CYUMDPMJUFWKBN-UHFFFAOYSA-N 220.150 1.469 0 50 BDAA C[C@H](C(=O)N[C@H]1CCCC[C@H]1C(N)=O)C1CC1 247311220 JYMDJAZUFUQHLQ-GDPRMGEGSA-N 238.331 1.193 0 50 BDAA CC[C@H](NCc1nnc(C)s1)[C@@H]1CCOC1 134721225 QCZKFHAUDZZMIH-ZJUUUORDSA-N 241.360 1.751 0 50 BDAA C[C@H](CCN(C)Cc1ncc[nH]1)N1CCCC1 65417257 KXKVQOTXEDMKCF-GFCCVEGCSA-N 236.363 1.716 0 50 BDAA O=C(O)c1ccccc1NC(=O)[C@H]1C[C@@H]1C(=O)O 2562131 FMBZACSQAXLFGC-YUMQZZPRSA-N 249.222 1.044 0 50 BDAA O=C(O)c1cc(Br)c2n[nH]nc2c1 73633899 YPEXABMLBITRHQ-UHFFFAOYSA-N 242.032 1.419 0 50 BDAA O=S1(=O)CC[C@H]2CN([C@@H]3C=CCCC3)C[C@H]21 253417534 SGGVXEIRZCRGPQ-QJPTWQEYSA-N 241.356 1.214 0 50 BDAA N=C(N)NCCCOc1cccc(Cl)c1 71533447 FTZIIXYARQCFFI-UHFFFAOYSA-N 227.695 1.592 0 50 BDAA Cn1nccc1C(=O)N[C@@H]1CCCC[C@H]1F 335216355 WLXXTKLDAYSYAU-RKDXNWHRSA-N 225.267 1.431 0 50 BDAA Cc1cccc(/C=C/C(=O)N2CCNC[C@@H]2C)c1 125520243 COAIMXDGZOXBKM-YBJDMEARSA-N 244.338 1.829 0 50 BDAA O=C1CNC(=O)N1CCOC1CCCCCC1 331492635 NCAPWDQMSAJLOY-UHFFFAOYSA-N 240.303 1.278 0 50 BDAA O=C(O)c1[nH]nc2ncc(Br)cc12 35569577 JSXAWNXOASHZLY-UHFFFAOYSA-N 242.032 1.419 0 50 BDAA in-vitro CCO[C@@H]1C[C@@H](N(C)C[C@@H](O)COC)C1(C)C 127043418 OSTWVPVNCLPQQW-IJLUTSLNSA-N 245.363 1.129 0 50 BDAA CC(C)c1n[nH]c2c1CN(c1ncncn1)CC2 219303916 MORNZPAKEWGCKM-UHFFFAOYSA-N 244.302 1.281 0 50 BDAA CS[C@@H](C)C(=O)N1CCC[C@H]1CC(=O)O 262888060 HQBSJVCETNYYIS-YUMQZZPRSA-N 231.317 1.204 0 50 BDAA CS[C@@H](C)C(=O)N1CCC[C@H]1c1ncc[nH]1 241965777 UVOKSSLMPLCHGI-IUCAKERBSA-N 239.344 1.825 0 50 BDAA O=C(O)C1(c2ccnc(Br)c2)CC1 95642370 IPHJRNBPNWSYIK-UHFFFAOYSA-N 242.072 1.960 0 50 BDAA COC[C@@H]1CCCN1C(=O)[C@H]1CCC[C@H](N)C1 299750818 OMYAMYVTGCCUEY-SRVKXCTJSA-N 240.347 1.141 0 50 BDAA C[C@H]1CN(CCN)Cc2ccccc2O1 299765354 AGOHWNHZCFMKAG-JTQLQIEISA-N 206.289 1.228 0 50 BDAA CC(C)NC(=O)NC[C@](C)(N)C(C)(C)C 725254832 GAZXRNOUJQTTGI-NSHDSACASA-N 215.341 1.458 0 50 BDAA COCC1(CNC(=O)[C@@H](O)CC(C)C)CCC1 584888769 IVLZKANYWRWRTF-NSHDSACASA-N 243.347 1.326 0 50 BDAA CCOC(=O)c1[nH]nc2cc(F)ccc12 44137092 BSZNGUIYZAUVNC-UHFFFAOYSA-N 208.192 1.879 0 50 BDAA in-vitro CCOC(=O)[C@@H]1CCc2nc(N)sc2C1 49581121 SEWZIOVTGXEYEZ-ZCFIWIBFSA-N 226.301 1.393 0 50 BDAA in-vitro C[C@@H]1C[C@H](N)CN(C(=O)OC(C)(C)C)C1 84237583 PLLHWQMECGKRCY-BDAKNGLRSA-N 214.309 1.591 0 50 BDAA in-vitro Cc1conc1CN1CCNCCC1(C)C 720389947 JQTMQWBEAJAUHQ-UHFFFAOYSA-N 223.320 1.557 0 50 BDAA COC[C@H](O)CNc1nc(CC(C)C)ns1 170598676 JETGRGCZENLVDS-MRVPVSSYSA-N 245.348 1.156 0 50 BDAA Cc1cc(C(=O)O[C@@H](C)c2nc(C)no2)on1 926100888 IKXTXLUNRKMOFC-LURJTMIESA-N 237.215 1.592 0 50 BDAA CCc1cnc(C)nc1N1C[C@H]2C[C@H](O)C[C@H]2C1 1857689475 FOHKXIPXIVAPPZ-ITGUQSILSA-N 247.342 1.555 0 50 BDAA CCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 467648 VBJWIRGHLZMDOV-UHFFFAOYSA-N 205.217 1.205 0 50 BDAA Cc1nc2ccccc2n1[C@@H](C)C(=O)O 4992666 MZCOUPNAPANBEY-ZETCQYMHSA-N 204.229 1.990 0 50 BDAA in-vitro CC(C)(C)OC(=O)N[C@@H]1CCC[C@H]1O 5714382 CGZQRJSADXRRKN-HTQZYQBOSA-N 201.266 1.425 0 50 BDAA in-vitro O=C1COc2ccc(Br)cc2N1 12359426 UQCFMEFQBSYDHY-UHFFFAOYSA-N 228.045 1.780 0 50 BDAA in-vitro OCc1n[nH]c2cc(Br)ccc12 14982833 GLUYPALCWONDRD-UHFFFAOYSA-N 227.061 1.818 0 50 BDAA in-vitro C[C@H]1CCC(F)(F)CN1C(=O)c1cnccn1 1262656520 BXHDLYKUKVQAFU-QMMMGPOBSA-N 241.241 1.736 0 50 BDAA OCCc1ccc(I)cc1 33756134 GYUSTTSSRXDFKG-UHFFFAOYSA-N 248.063 1.826 0 50 BDAA in-vitro CC(=O)N[C@H]1CC(=O)N(C2CCCCCC2)C1 12432357 BSQXVCUWDFRWLE-NSHDSACASA-N 238.331 1.446 0 50 BDAA COc1cc(C(=S)N(C)C)ccc1O 13126302 OIILTCUPAYAPHJ-UHFFFAOYSA-N 211.286 1.638 0 50 BDAA CNC(=O)c1cc(F)ccc1Br 16159547 HITYBKUDPXVEEO-UHFFFAOYSA-N 232.052 1.948 0 50 BDAA CCNS(=O)(=O)Cc1ccc(C)cc1 16576950 QBWKZFUUXDUFGI-UHFFFAOYSA-N 213.302 1.434 0 50 BDAA C[C@H]1CC(=O)Nc2ccc(C(=O)O)cc2N1 169054430 IFGHTPMYTIIOAF-LURJTMIESA-N 220.228 1.527 0 50 BDAA COC(=O)CNC(=O)/C=C/c1cccc(F)c1 4542921 DAZYWEJTQPQTQB-AATRIKPKSA-N 237.230 1.128 0 50 BDAA CCOc1ccc(/C=C2/NC(=S)NC2=O)cc1 5576272 RITUOSPVHZGHDM-JXMROGBWSA-N 248.307 1.431 0 50 BDAA O=C([C@H](O)c1ccc(F)cc1)N1CC=CC1 1857704297 MSIQTFVLEMGMBP-LLVKDONJSA-N 221.231 1.258 0 50 BDAA CN1CCN(CCOc2ccc(C=O)cc2)CC1 19735684 AGAKHJJMBZUXKF-UHFFFAOYSA-N 248.326 1.125 0 50 BDAA in-vitro O=C(NOC1CCC1)[C@H]1CCCn2nccc21 818895568 TWJOLIWLCJPMDQ-JTQLQIEISA-N 235.287 1.361 0 50 BDAA Cc1cc(C)cc(C(=O)OCCc2nn[nH]n2)c1 1875264393 XXMUNUUDMHJSLB-UHFFFAOYSA-N 246.270 1.216 0 50 BDAA CC(C)ONC(=O)[C@H]1c2c[nH]nc2CC[C@@H]1C 880184422 FPMBXJRUVIIOSW-GZMMTYOYSA-N 237.303 1.532 0 50 BDAA Nc1ncc(-c2cccc3ccnn23)cn1 72162634 UJIMNGAQRSZYMF-UHFFFAOYSA-N 211.228 1.374 0 50 BDAA CCOc1ccc(Nc2cc(=O)[nH]c(=O)[nH]2)cc1 322353 PRGVUPISDNOLIM-UHFFFAOYSA-N 247.254 1.206 0 50 BDAA COC(=O)c1c(N)ncn1-c1ccccc1 448364 KUITYUCZFURTBI-UHFFFAOYSA-N 217.228 1.241 0 50 BDAA COc1ccccc1C(=O)N[C@H](C)[C@@H]1CCCO1 1055811 BKIHSFOWRKABBI-PWSUYJOCSA-N 249.310 1.993 0 50 BDAA CCNc1cc(S(=O)(=O)O)ccc1C 1669700 AHAFWLDHQAFWFO-UHFFFAOYSA-N 215.274 1.674 0 50 BDAA CC(=O)Cc1cc2ccccc2c(=O)n1C 2167979 PRZXEYPCKXYYCV-UHFFFAOYSA-N 215.252 1.670 0 50 BDAA CS(=O)(=O)N(c1ccccc1)C1CSC1 4487975 VHTVMZKDUHSZDQ-UHFFFAOYSA-N 243.353 1.568 0 50 BDAA Cc1ccc(Nc2nc(=O)[nH]nc2C)c(C)c1 4370210 AJZGPEGJRAOHRZ-UHFFFAOYSA-N 230.271 1.834 0 50 BDAA O=C1[C@H]2CCCN2C(=O)N1c1ccccc1 4770392 FHGRKWZRKJMSFG-SNVBAGLBSA-N 216.240 1.618 0 50 BDAA O=C(NCc1ccco1)C(=S)N1CCCC1 4828861 NSWGNLFMZMWOGW-UHFFFAOYSA-N 238.312 1.319 0 50 BDAA COc1cc(OC)c2c(C=O)c(C(=O)O)[nH]c2c1 8472490 GXOVWZNCYZWVNS-UHFFFAOYSA-N 249.222 1.696 0 50 BDAA CN(C)[C@@H]1C=CC[C@H]2[C@@H]1S(=O)(=O)C2(C)C 101093878 BEQUQTVFBHNPGH-AEJSXWLSSA-N 229.345 1.068 0 50 BDAA Nc1nn2c(-c3cccc(F)c3)nnc2s1 20159089 KWXQTLIHYPFNGN-UHFFFAOYSA-N 235.247 1.574 0 50 BDAA C[C@H](CO)OC1CN(C(=O)OC(C)(C)C)C1 113048223 JIFJOYKQGYTRJR-MRVPVSSYSA-N 231.292 1.003 0 50 BDAA NCC1(C(=O)Nc2ccc3[nH]ncc3c2)CCC1 138743294 LXLFTCPSVZVNQT-UHFFFAOYSA-N 244.298 1.630 0 50 BDAA C[C@@H](c1ccc(CN[C@H](C)C(N)=O)cc1)N(C)C 32582036 ZAFXEKGQBAXSGJ-MNOVXSKESA-N 249.358 1.273 0 50 BDAA O=C(O)[C@H]1CCN(Cc2ccccc2)C1 4202928 RLRDUQNUBMAYDS-NSHDSACASA-N 205.257 1.593 0 50 BDAA biogenic,in-vitro Cc1noc(C)c1C(=O)N[C@@H]1CC[C@@H](F)C1 335204451 YKZNJEXNYXLQAX-RKDXNWHRSA-N 226.251 1.912 0 50 BDAA COC(=O)[C@@H]1CC(=O)N([C@H](C)c2ccccc2)C1 34152861 BENQIPNJLDAXAT-ZYHUDNBSSA-N 247.294 1.769 0 50 BDAA Nc1ncc(Cl)nc1Br 38534257 ACFBUXHJONGLLF-UHFFFAOYSA-N 208.446 1.475 0 50 BDAA in-vitro CC(=O)N[C@H]1c2cccc(F)c2O[C@H]1C 378165961 MHPRGBIRDHLQSL-QUBYGPBYSA-N 209.220 1.784 0 50 BDAA NC(=O)c1cc(NC(=O)C[C@@H]2C=CCC2)c[nH]1 176711058 KVJXANZJUHJABF-MRVPVSSYSA-N 233.271 1.408 0 50 BDAA CCOC(=O)CCC[C@@H](C)C(=O)OCC 143226322 QLCLLIFUBQYPTD-SECBINFHSA-N 216.277 1.919 0 50 BDAA CC[C@H](C)N(CC(=O)O)C(=O)[C@@H]1C[C@H]1C1CC1 299743194 JZQOSDVSZQZXQY-INTQDDNPSA-N 239.315 1.744 0 50 BDAA O=C(O)c1cnc(OC(F)F)c(F)c1 263624156 NYHBFKQNLVCSOR-UHFFFAOYSA-N 207.107 1.520 0 50 BDAA CCOC(=O)[C@@](N)(C1CC1)C(F)(F)F 261295875 NVYHYAAHOLNXFI-ZETCQYMHSA-N 211.183 1.219 0 50 BDAA COCCNc1cc([C@H]2CCOC2)nc(C)n1 299801113 WCBKHWBYACRMCQ-JTQLQIEISA-N 237.303 1.347 0 50 BDAA Cc1nnc(CN2CC(c3ccccn3)C2)s1 299782629 HODNZWVILRCUBA-UHFFFAOYSA-N 246.339 1.841 0 50 BDAA Cc1cccc(OC2CN(C[C@H](O)C3CC3)C2)c1 670451595 KQXNWDKTTJBNPC-HNNXBMFYSA-N 247.338 1.829 0 50 BDAA Cc1ccc(CNCCN=c2cc[nH]cc2C)o1 952970590 CMYWOONCHPDDCP-UHFFFAOYSA-N 245.326 1.915 0 50 BDAA Cc1ccccc1OC[C@@H](O)CN(C)C 4819838 CNILXTYONMFSGG-NSHDSACASA-N 209.289 1.296 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@H]2NCCC[C@H]21 91302531 FDFLOMHRKLYFOT-DTWKUNHWSA-N 212.293 1.358 0 50 BDAA in-vitro COc1ccc(OCc2nonc2C)cn1 585123019 QCYKWMTZORCDSX-UHFFFAOYSA-N 221.216 1.361 0 50 BDAA CC(C)(C)OC(=O)N[C@H](CN)CC(F)(F)F 698519053 BQZRRMJPWXIETB-LURJTMIESA-N 242.241 1.791 0 50 BDAA Cc1cccc2oc(N[C@H]3CCCNC3=O)nc12 1615585832 MCZZEVWFGCGDOF-VIFPVBQESA-N 245.282 1.827 0 50 BDAA CN(C)CCCN1C[C@@H](c2ccccc2)CC1=O 189939 ILGGUQKGDFTTNF-AWEZNQCLSA-N 246.354 1.954 0 50 BDAA NC[C@@H](O)c1ccccc1C(F)(F)F 8699509 MQEFMQWFYUHRQY-MRVPVSSYSA-N 205.179 1.698 0 50 BDAA in-vitro O[C@H]1CN[C@H](c2ccc(Br)cc2)C1 143952435 ZSCYVRUHGGJQFC-ZJUUUORDSA-N 242.116 1.844 0 50 BDAA COc1ccc(F)cc1-c1cnc2nonc2n1 1848444000 BJUNLSDSLOJVJJ-UHFFFAOYSA-N 246.201 1.828 0 50 BDAA O=c1ccccn1Cn1nnc2ccccc21 15769171 IRMISFCODPRPSB-UHFFFAOYSA-N 226.239 1.099 0 50 BDAA N[C@H](CC1CCCCC1)[C@@H]1COCCO1 161496120 WRUSSQDCGCXMEA-NEPJUHHUSA-N 213.321 1.700 0 50 BDAA CCOC(=O)c1coc(C2CCNCC2)n1 2577847 XIHXVYGYBIEGFM-UHFFFAOYSA-N 224.260 1.318 0 50 BDAA in-vitro O[C@H]1CC[C@@H](n2ccnc2-c2ncc[nH]2)C1 1875249978 OKKUWVKWRCAAJK-BDAKNGLRSA-N 218.260 1.359 0 50 BDAA COC(=O)c1cc(-c2ccccc2OC)n[nH]1 37051 OFBUNTJYQCEZJQ-UHFFFAOYSA-N 232.239 1.872 0 50 BDAA in-vitro O=C(O)CCCc1nc(-c2cccnc2)no1 3882918 YRXOIZROPWIKJE-UHFFFAOYSA-N 233.227 1.539 0 50 BDAA in-vitro Clc1ncc(CN2CCOCC2)s1 20246936 AALSSYAAIJCBOZ-UHFFFAOYSA-N 218.709 1.629 0 50 BDAA in-vitro Cc1cc2ncc(Br)cn2n1 20281745 JUWPPXBKRXAJMY-UHFFFAOYSA-N 212.050 1.800 0 50 BDAA in-vitro COC(=O)c1cccc2c(C=O)n(C)nc12 1857779140 UKWRWOADWQTGDP-UHFFFAOYSA-N 218.212 1.172 0 50 BDAA C=CC(=O)N[C@H]1CCN(C)[C@H]1c1ccccc1 863971479 VCGJISYCQXHBSO-JSGCOSHPSA-N 230.311 1.734 0 50 BDAA CC[C@H](C)c1nccc(=NCc2cnn[nH]2)[nH]1 1875286799 GSKYLXUTCYXXQM-QMMMGPOBSA-N 232.291 1.142 0 50 BDAA C=CC(=O)NCCOCc1cc(CC)no1 1875376309 SAWLSJRVYRMDTI-UHFFFAOYSA-N 224.260 1.056 0 50 BDAA COC(=O)CC12C[C@H]3C[C@@H](CC(N)(C3)C1)C2 1775956335 OIDKBKWRWAWXET-ITSCGTHASA-N 223.316 1.847 0 50 BDAA COC(=O)CC(=O)N(C)[C@@H](C)c1ccncc1 71777326 PUILWOPWONKKSL-VIFPVBQESA-N 236.271 1.164 0 50 BDAA Cc1cnc(CN2C[C@@H]3CCC[C@@]3(N)C2)nc1 903769554 JDDXAAPQQXNIJG-WCQYABFASA-N 232.331 1.098 0 50 BDAA C[C@]12CCC(=O)[C@@H](CCC(=O)O)[C@H]1CCC2=O 101368894 PCCFNLPWOFTZPJ-RWEMILLDSA-N 238.283 1.816 0 50 BDAA Cn1ccn(Cc2ccc3c(c2)CCC3)c1=O 129980199 QSSFGOOBNUNLPQ-UHFFFAOYSA-N 228.295 1.724 0 50 BDAA O=C(O)CCC(=O)Nc1cc(Cl)ccc1O 191332 DKNAZEHSBRBUOP-UHFFFAOYSA-N 243.646 1.849 0 50 BDAA O=C(NN1CCOCC1)c1ccccc1Cl 311767 HNFYNPDGBJLKSH-UHFFFAOYSA-N 240.690 1.317 0 50 BDAA O=S(=O)(NCc1ccncc1)c1ccccc1 333760 MDHWZWLXNDRYAO-UHFFFAOYSA-N 248.307 1.560 0 50 BDAA Cc1ccccc1OC(=O)CCC(=O)O 405832 OUVCGXOAVPZUFP-UHFFFAOYSA-N 208.213 1.765 0 50 BDAA Cc1ccc(NC(=N)NC(=N)N)cc1C 470763 VFRGNRZIYZQAOC-UHFFFAOYSA-N 205.265 1.133 0 50 BDAA N[C@H](C(=O)O)c1cc(O)ccc1Cl 2379517 UNIDAFCQFPGYJJ-ZETCQYMHSA-N 201.609 1.130 0 50 BDAA in-vitro COc1cc(C(=O)NCc2ccco2)ccc1O 6703734 ZOLWLJNFNZDEFG-UHFFFAOYSA-N 247.250 1.924 0 50 BDAA CSc1nc(=O)c(Cc2ccccc2)n[nH]1 9134571 UZKXPIHJBZEOAR-UHFFFAOYSA-N 233.296 1.478 0 50 BDAA O=S(=O)(NC1CC1)c1ccc(Cl)nc1 9646738 JLCDCYNJKALDJO-UHFFFAOYSA-N 232.692 1.176 0 50 BDAA NNC(=S)Nc1cc(Cl)ccc1F 35284695 NCGINPDSVYOTPH-UHFFFAOYSA-N 219.672 1.639 0 50 BDAA CCCc1nc(C)cc(N2CC[C@@H](N(C)C)C2)n1 65508073 VOHIJMVYNQULDM-GFCCVEGCSA-N 248.374 1.878 0 50 BDAA Nc1c(C(=O)O)cnn1-c1ccc(F)cc1F 34605567 BMZMLHXRADPUBF-UHFFFAOYSA-N 239.181 1.431 0 50 BDAA COC(=O)c1ccc(OC)c(C(=O)OC)c1 403458 VYLTWLWJTAJDSS-UHFFFAOYSA-N 224.212 1.268 0 50 BDAA biogenic Nc1nccc(-c2ccc(-n3cncn3)cc2)n1 1390289 QWYGWBGUYZJOPZ-UHFFFAOYSA-N 238.254 1.307 0 50 BDAA CCOC(=O)c1cc(C)nc2ccnn12 214528177 HYKRLAHEUCZDNN-UHFFFAOYSA-N 205.217 1.214 0 50 BDAA CSc1ccc(-n2nnc(C(=O)O)c2C)cc1 36895315 XVGNLMCAHAMCFY-UHFFFAOYSA-N 249.295 1.996 0 50 BDAA O=C1CC[C@H](C(=O)Nc2cncc(F)c2)C1 335535062 MSIZQIYANQANRP-ZETCQYMHSA-N 222.219 1.528 0 50 BDAA CC(C)NC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O 138429661 XWRKIOGRAKZBPG-AXTSPUMRSA-N 225.288 1.258 0 50 BDAA CCn1cnnc1NC(=O)c1cc(C)sn1 285687475 GRKQQOSDWFKGSY-UHFFFAOYSA-N 237.288 1.315 0 50 BDAA CC(C)(C)c1nc(NCCCC(=O)O)no1 263437211 VQNAEDOWGGAMOM-UHFFFAOYSA-N 227.264 1.644 0 50 BDAA CC(=O)Nc1cc2oc(N)nc2cc1C 97757425 CBXJVBVKWZNPNT-UHFFFAOYSA-N 205.217 1.677 0 50 BDAA Cc1ccc(-c2noc(-c3ccc[nH]3)n2)nn1 91320528 RCDIOQPTRLIQNB-UHFFFAOYSA-N 227.227 1.830 0 50 BDAA COc1ncc(CO)cc1Br 117537241 RZVGALPEXSSYHV-UHFFFAOYSA-N 218.050 1.345 0 50 BDAA in-vitro CC[C@@H]1CNCc2cc(OC)ccc2O1 299778914 IPSPIGDCJGDPRF-SNVBAGLBSA-N 207.273 1.956 0 50 BDAA C[C@@H]1CCC(=O)C[C@@H]1n1cccnc1=O 725362051 ROLYOKNNCRGAJF-SCZZXKLOSA-N 206.245 1.174 0 50 BDAA CN(CCC1(O)CCCC1)c1ncc(F)cn1 823742132 XYIPOMOZRUDTDD-UHFFFAOYSA-N 239.294 1.747 0 50 BDAA O=[S@](O)c1ccc2nc(O)sc2c1 675062551 XBIBJPKRNPCTGK-UHFFFAOYSA-N 215.255 1.583 0 50 BDAA O=C(O)[C@H]1CC[C@H](Nc2ncccn2)CC1 675050899 ZWDWHPPRSFBSKH-KYZUINATSA-N 221.260 1.532 0 50 BDAA Cc1cc2c[nH]nc2cc1[C@@H]1NCC[C@H](C)[C@@H]1N 757216228 ZDBPZWQXJQAQFU-YZMDESFKSA-N 244.342 1.869 0 50 BDAA CNC(=O)[C@H]1CCCN(C(=O)C(C)(C)C)C1 49057724 KRJGHXVLEOOUNE-VIFPVBQESA-N 226.320 1.017 0 50 BDAA CN(C)c1ncc(Br)cc1C(=O)O 50043157 WSVUADXXEYJFRX-UHFFFAOYSA-N 245.076 1.608 0 50 BDAA in-vitro O=C(NCC1=CCCC1)N[C@@H]1C[C@@H]2CC[C@H]1O2 1356167428 ZWKRTUOLSLNNHC-QJPTWQEYSA-N 236.315 1.716 0 50 BDAA C=CC(=O)N1CCC[C@@]2(CCCOC2)C1 888102311 VLOHAXSTCRAYAW-GFCCVEGCSA-N 209.289 1.592 0 50 BDAA CC[C@H](C)C(=O)Nc1c[nH]c(C(N)=O)c1 268118434 QJIAWUGOPUYWMW-LURJTMIESA-N 209.249 1.098 0 50 BDAA COC(=O)[C@]1(N)CCc2cc(Cl)ccc2C1 95635358 PHDSFEWNJQAKFW-LBPRGKRZSA-N 239.702 1.699 0 50 BDAA in-vitro C[C@@H](N)C1CN(C(=O)OC(C)(C)C)C1 83592111 JSURSCDQTBSUPP-SSDOTTSWSA-N 200.282 1.201 0 50 BDAA in-vitro Nc1cccc2c1N(S(=O)(=O)C1CC1)CC2 168379224 LUEBQVRBWGKWBA-UHFFFAOYSA-N 238.312 1.124 0 50 BDAA CC1(C)[C@@H](O)C[C@H]1Nc1ncc(Cl)cn1 168310801 LOSYENCFLRNVKQ-SFYZADRCSA-N 227.695 1.701 0 50 BDAA O[C@H]1CCC[C@@H]1Nc1nc2ccccc2[nH]1 170087783 MJUBGLVSTXQDLP-QWRGUYRKSA-N 217.272 1.888 0 50 BDAA CN1CCN(CC(=O)O)C2(CCCCC2)C1 170021628 NITORFLPAOBOBV-UHFFFAOYSA-N 226.320 1.021 0 50 BDAA CO[C@H]1CN(C(=O)c2cscn2)CC[C@H]1C 187939482 ZCVUUGSZYGMRNV-SCZZXKLOSA-N 240.328 1.640 0 50 BDAA CC(C)c1ccc(-c2noc(C(N)=O)n2)cn1 904054099 ANQLWPFQZGQKNR-UHFFFAOYSA-N 232.243 1.354 0 50 BDAA Cc1ccc2ncnc(N[C@@H](C)C(=O)O)c2c1 122946 XLROUBUFLBZGKO-QMMMGPOBSA-N 231.255 1.823 0 50 BDAA in-vitro CCOC(=O)c1cccc(C(=O)O)c1F 116078890 OTIWACFAXWIKKA-UHFFFAOYSA-N 212.176 1.701 0 50 BDAA COc1cc(/C=C/C(=O)O)cc(OC)c1O 153654 PCMORTLOPMLEFB-ONEGZZNKSA-N 224.212 1.507 0 50 BDAA endogenous,in-man CC(=O)NCCOc1cccc(NC(C)=O)c1 15108768 ASSHGBXBTHXKMO-UHFFFAOYSA-N 236.271 1.160 0 50 BDAA Cn1ncc2c(Nc3ccccc3O)ncnc21 16527289 MNORXPZTSKQKQN-UHFFFAOYSA-N 241.254 1.813 0 50 BDAA CC(=C\C(=O)O)/C(=C/c1ccco1)C(=O)O 4568030 GMACEYJBIPRXGU-BEDCHXNXSA-N 222.196 1.779 0 50 BDAA CC(=O)NC(=O)CSc1cccc(C)c1 408523604 UAZLTQWGZMCSTJ-UHFFFAOYSA-N 223.297 1.750 0 50 BDAA CC(C)(C)OC(=O)NC1CC2(CC(N)C2)C1 20285674 XVXPJMGYUOYFOT-UHFFFAOYSA-N 226.320 1.781 0 50 BDAA in-vitro C=CC(=O)NC[C@H](C)c1ncc(C)s1 1120552670 HTAJGNFGIOSBMX-ZETCQYMHSA-N 210.302 1.857 0 50 BDAA Cc1cc(C(=O)NCc2nccnc2C)no1 1875313220 ZVPUJJJJBSZVAQ-UHFFFAOYSA-N 232.243 1.011 0 50 BDAA CC[C@@]1(C)C=C(C(=O)NCCCc2nc[nH]n2)C1 1775991204 JMONYTDSUGAGPX-ZDUSSCGKSA-N 248.330 1.600 0 50 BDAA C[C@H]1OCC[C@@]1(C)NCCN1CCCCC1 309828616 XXPPZZYJYFKPQZ-CHWSQXEVSA-N 226.364 1.629 0 50 BDAA CCn1nnc(NC(=O)c2ccc(F)cc2)n1 558384 LEMBNMKHUHZURV-UHFFFAOYSA-N 235.222 1.084 0 50 BDAA COc1cc2c(cc1-c1nccc(=N)[nH]1)OCO2 2100547573 LBZNVSGNEQXTJI-UHFFFAOYSA-N 245.238 1.293 0 50 BDAA CC(C)(C)OC(=O)N1CCC(=O)CC12COC2 307594444 KCVWOYFQUITJMT-UHFFFAOYSA-N 241.287 1.355 0 50 BDAA O=C(Nn1ccccc1=O)c1cnc(C2CC2)o1 879397150 LYZIWKDZOVWLIV-UHFFFAOYSA-N 245.238 1.098 0 50 BDAA Cc1ccc(N2C[C@@H](C(N)=O)CC2=O)cc1C 314476 LSFGHDIRMLUNIO-JTQLQIEISA-N 232.283 1.142 0 50 BDAA O=C(O)[C@H]1SCCN1c1ccccc1 443021 WGIROCSDYHZQIG-SECBINFHSA-N 209.270 1.651 0 50 BDAA CCNS(=O)(=O)c1cc(C)ccc1OC 583242 HOGSWJPJGFJKOT-UHFFFAOYSA-N 229.301 1.302 0 50 BDAA CC1=[N+]([O-])C(C)(C)C(c2ccc(C)o2)=[N+]1[O-] 2210761 PWCFCQOJYHVTOL-UHFFFAOYSA-N 222.244 1.608 0 50 BDAA CCOC(=O)COC(=O)c1ccc(O)cc1 2313285 KSJGJXWJEDHPLZ-UHFFFAOYSA-N 224.212 1.112 0 50 BDAA O=C(O)CSc1cncc(Cl)n1 2573574 YVZDYMPVZRGXHO-UHFFFAOYSA-N 204.638 1.307 0 50 BDAA biogenic,in-vitro CC(=O)c1cccc(NC(=O)c2ccnn2C)c1 2771453 OAGMCMKWWVZRFG-UHFFFAOYSA-N 243.266 1.875 0 50 BDAA CC(=O)NCCOc1ccc(C)c(C)c1 2902254 MMRKMIIVOKWAIO-UHFFFAOYSA-N 207.273 1.818 0 50 BDAA CN1C(=O)/C(=C/c2ccco2)N(C)C1=S 4901919 PTDJLMVPPLKIBT-VURMDHGXSA-N 222.269 1.309 0 50 BDAA CCS(=O)(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C 250230386 DOWKCHLVJKJWBO-OPRDCNLKSA-N 219.350 1.750 0 50 BDAA Nc1nc2nonc2nc1Nc1ccccc1F 1238587 YNAIQYPDHJRCBH-UHFFFAOYSA-N 246.205 1.478 0 50 BDAA COC(=O)c1ccc2cncn2c1Cl 116674565 LHXRTDJUZZEEQH-UHFFFAOYSA-N 210.620 1.774 0 50 BDAA CN(C)/C=C/C=C1\COC(C)(C)CC1=O 22339686 VZJPWTTXMGQVSB-YLNKAEQOSA-N 209.289 1.756 0 50 BDAA Cc1noc([C@@H]2CCN(Cc3cnoc3C)C2)n1 346267716 KBXCZGKJPQTCMY-SNVBAGLBSA-N 248.286 1.664 0 50 BDAA COC(=O)C1=C(O)C(=O)N(Cc2ccccc2)C1 25971863 WUVITTIOKIBHOW-UHFFFAOYSA-N 247.250 1.014 0 50 BDAA CC(C)c1nc(NC(=O)CCn2cccc2)n[nH]1 409413160 DTQZZMHGNIUUAC-UHFFFAOYSA-N 247.302 1.758 0 50 BDAA Brc1cnn(CC2OCCO2)c1 72232808 DEAWSZWIONWQML-UHFFFAOYSA-N 233.065 1.019 0 50 BDAA CCCOC[C@H](C)OC[C@H](C)OC[C@@H](C)O 32166536 JKEHLQXXZMANPK-WOPDTQHZSA-N 234.336 1.604 0 50 BDAA OC[C@]1(F)CCCN(C2CCCC2)C1 335959247 YMZVSMKKKVNGOV-NSHDSACASA-N 201.285 1.725 0 50 BDAA CC[C@@H]1C[C@H]1NC(=O)N[C@H]1CCCC[C@H]1CN 332135889 KTXVNGILCQXMLB-NOOOWODRSA-N 239.363 1.602 0 50 BDAA C[C@@H]1[C@@H](C(=O)N2CC3(CC3)C2)C1(F)F 335391312 NGJWXLDZLUZVLW-RQJHMYQMSA-N 201.216 1.510 0 50 BDAA C[C@H]1CC[C@H](C)N1C(=O)c1n[nH]c2c1CCC2 135234919 QQICTZOSVFCIIF-IUCAKERBSA-N 233.315 1.911 0 50 BDAA CCOc1ncccc1-c1ccc(=O)n(C)n1 426376308 KIUZQQWBMQRNSK-UHFFFAOYSA-N 231.255 1.241 0 50 BDAA CC(C)(C)[C@]1(O)[C@H](O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]21 257358926 XIAFODZMRCLGFD-DQBXORCPSA-N 208.301 1.576 0 50 BDAA CC(C)c1noc(NC(=O)NC2CC2)n1 888402253 OJCVVWBJMZINAF-UHFFFAOYSA-N 210.237 1.477 0 50 BDAA CCN1CCCC[C@H]1CNc1nccc(N)n1 823113253 ZALAPQRVXCVXAO-JTQLQIEISA-N 235.335 1.345 0 50 BDAA Nc1ncc(Br)c(C(F)(F)F)n1 44154640 FAMGPURZLOTOKD-UHFFFAOYSA-N 241.998 1.840 0 50 BDAA in-vitro Cc1cc(CNC(=O)NC[C@H]2CCOC2)ccn1 1341468201 ZBYJIHCJTOIYBV-GFCCVEGCSA-N 249.314 1.226 0 50 BDAA Cn1ncc(-c2ccc3c(c2)CCO3)c1N 65529845 WYMGWIDULNNLEC-UHFFFAOYSA-N 215.256 1.604 0 50 BDAA COc1ccc(O[C@@H](C)C(=O)N(C)C)cc1 70243970 IMSCGIAMEQIKAL-VIFPVBQESA-N 223.272 1.551 0 50 BDAA O=C1NC[C@@H](COc2cccc(Cl)c2)O1 70245386 HKRZKXPHRPQKES-VIFPVBQESA-N 227.647 1.827 0 50 BDAA COC1CCN(c2nccc(SC)n2)CC1 408522681 BZDJOPXJLPWNLP-UHFFFAOYSA-N 239.344 1.814 0 50 BDAA CC1(C(=O)NCc2ccc(F)cc2)COC1 272733304 DGOPYWXFKVEMRJ-UHFFFAOYSA-N 223.247 1.478 0 50 BDAA O=C(O)[C@H]1CC[C@H](C(=O)N2CCCCC2)C1 170625944 GUXFPHRQZJBAQP-UWVGGRQHSA-N 225.288 1.500 0 50 BDAA C[C@H]1OCCC[C@H]1C(=O)N(C)Cc1ccncc1 191663465 IBZLMWQGEZSKAE-DGCLKSJQSA-N 248.326 1.855 0 50 BDAA C=CC(=O)N1CCOc2cc(F)ccc21 791365172 SPJLYLRZTBGPOF-UHFFFAOYSA-N 207.204 1.737 0 50 BDAA Fc1cnc(N2CCC[C@@H](c3nc[nH]n3)C2)nc1 408446264 JARIUPOAEQCUQI-MRVPVSSYSA-N 248.265 1.118 0 50 BDAA Cc1ccc(S(=O)(=O)N2CC=CC2)cc1 2379610 UNYMIBRUQCUASP-UHFFFAOYSA-N 223.297 1.556 0 50 BDAA in-vitro CCc1ncnc(N(CCO)C(C)C)c1F 225544306 QJPCKSXYGYFRIN-UHFFFAOYSA-N 227.283 1.385 0 50 BDAA CCOC1(C)CN(c2ncnc3[nH]ccc23)C1 450584703 XRAGNENHXJJJAR-UHFFFAOYSA-N 232.287 1.573 0 50 BDAA O=C(N[C@H]1C[C@H]2CC[C@@H]1O2)c1ccsc1 155613870 UIBGSOBICQTFCQ-UTLUCORTSA-N 223.297 1.798 0 50 BDAA CC[C@@]12C[C@H]1CN(C(=O)CCCn1cccn1)C2 1772806838 KOSHDHISSXGMMQ-JSGCOSHPSA-N 247.342 1.922 0 50 BDAA Cc1cccc(C(=O)N[C@H](C)C(=O)O)c1F 164424891 YCQDAQACUIOEKQ-SSDOTTSWSA-N 225.219 1.337 0 50 BDAA C[C@@H](O)[C@@H]1CCN(c2ccc(C(=O)O)cc2)C1 162007742 XWUAYTSKHCREKO-MWLCHTKSSA-N 235.283 1.592 0 50 BDAA O=C1[C@@H]2CC=CC[C@H]2C(=O)N1C[C@@H]1CCCO1 169298962 QHPIEADHRQVPCV-HBNTYKKESA-N 235.283 1.117 0 50 BDAA CN1CCN(Cc2ccc3c(c2)OCO3)CC1 19536422 QCJDACRQEXDUKB-UHFFFAOYSA-N 234.299 1.163 0 50 BDAA O=C(CCc1n[nH]c2ccccc12)NC1CC1 1875274221 VKEALIHAJSTBHU-UHFFFAOYSA-N 229.283 1.774 0 50 BDAA NC(=O)CN1C(=O)c2cccc3cccc1c23 129395 DVYORZKKNHTEFX-UHFFFAOYSA-N 226.235 1.285 0 50 BDAA CNC(=O)c1nc(-c2cccs2)no1 1426601 PYJGNDUFWRDARO-UHFFFAOYSA-N 209.230 1.158 0 50 BDAA COc1ccc([C@@H](C)NC=O)c(OC)c1 369572 MKGHDCHGYWMBEB-MRVPVSSYSA-N 209.245 1.511 0 50 BDAA NCC(=O)NC(=O)c1ccc(Cl)c(Cl)c1 395837 GCEAYBXYMPCUKR-UHFFFAOYSA-N 247.081 1.209 0 50 BDAA CNC(=O)NC(=O)Nc1ccc(C)cc1C 401763 GVJAXOAFXYCTJN-UHFFFAOYSA-N 221.260 1.764 0 50 BDAA CC1=NN(C(N)=S)[C@@](O)(c2ccccc2)C1 4612842 AYMWMAYQUUVNBO-NSHDSACASA-N 235.312 1.157 0 50 BDAA C[C@H](C(=O)O)c1n[nH]c(=O)c2ccccc12 8628132 AACAKXDXYHEHDJ-LURJTMIESA-N 218.212 1.111 0 50 BDAA CC(=O)CCc1c(C)[nH]c2ccc(N)cc2c1=O 8716707 KPXPUAOOEMFAQW-UHFFFAOYSA-N 244.294 1.940 0 50 BDAA biogenic Cc1n[nH]c(NCc2ccccc2)nc1=O 8769505 WNQCIXTVCHTXGV-UHFFFAOYSA-N 216.244 1.085 0 50 BDAA C[C@@H]1C[C@H]1CNC(=O)[C@@H]1CCc2cccnc21 341791845 BGQIWQXJHMZJMG-ADEWGFFLSA-N 230.311 1.884 0 50 BDAA Cc1cc(CN(C)C(=O)CCc2ccco2)n[nH]1 20911986 QJHVYKGCYKZTBZ-UHFFFAOYSA-N 247.298 1.902 0 50 BDAA CCc1noc([C@H](C)N2CCO[C@@H](C)C2)n1 229089507 CRSUBHZPSSOGFB-IUCAKERBSA-N 225.292 1.414 0 50 BDAA COC[C@H](C)NCc1ccccc1-n1cncn1 65406649 ZXXDZSVRCVQGKT-NSHDSACASA-N 246.314 1.392 0 50 BDAA CC(C)CC(=O)NC1(CN(C)C)CCC1 252501880 UKFILFUBYMRGHE-UHFFFAOYSA-N 212.337 1.633 0 50 BDAA O=C(O)CC(=O)Nc1cccc(Cl)c1 1396851 PKCHECGTYGHUTO-UHFFFAOYSA-N 213.620 1.753 0 50 BDAA NS(=O)(=O)c1cc(F)ccc1Cl 36533119 YAYZQLYBTWWZTG-UHFFFAOYSA-N 209.629 1.127 0 50 BDAA C[C@@H]1CCC[C@H](C(=O)N[C@H](C)C(=O)O)C1 124141365 PBRKCWDUJVZYLP-HLTSFMKQSA-N 213.277 1.402 0 50 BDAA CNC(=O)CSCCC(=O)c1ccccc1 281530855 AHDKRGZTYRYBBP-UHFFFAOYSA-N 237.324 1.739 0 50 BDAA CNC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C 34199797 JTLUSFVWHVIZGT-QMMMGPOBSA-N 228.292 1.132 0 50 BDAA CC[C@@H]1C[C@H]1NC(=O)NCCc1ccco1 331434989 GOQQVKICXBKAOC-MWLCHTKSSA-N 222.288 1.920 0 50 BDAA CC(C)[C@@H](Nc1ncncn1)c1nccn1C 219532327 JQOQCHAQHPRWFH-SECBINFHSA-N 232.291 1.414 0 50 BDAA CC1(C(=O)N[C@@H]2CC[C@H](F)C2)COC1 335794244 SEHLKNJJBBRUBV-JGVFFNPUSA-N 201.241 1.030 0 50 BDAA C[C@H]1CCN(C(=O)CN)[C@H]1c1cccc(F)c1 237604711 RVHOEYMLUPTPRB-TVQRCGJNSA-N 236.290 1.694 0 50 BDAA C[C@@]12CC=CC[C@@]1(C)N(S(C)(=O)=O)C2 45069601 COZHPEYEEBQCJB-VHSXEESVSA-N 215.318 1.377 0 50 BDAA C[C@@H]1C[C@@H](NC(=O)[C@@H](N)c2ccccc2)CCO1 226703796 IHHPHBUDZBWBPH-WXHSDQCUSA-N 248.326 1.370 0 50 BDAA OCCc1cccc(Br)n1 49581950 BUSVXLMCEYFMCS-UHFFFAOYSA-N 202.051 1.379 0 50 BDAA in-vitro O=C(c1cnc[nH]1)N(Cc1nccs1)C1CC1 223037010 YTWDQBXMUPMBGU-UHFFFAOYSA-N 248.311 1.671 0 50 BDAA CCCCn1nc(C)nc1-c1ccc(=O)n(C)c1 96148912 ZFWVTWKJTYNKCJ-UHFFFAOYSA-N 246.314 1.752 0 50 BDAA O=C1NCC[C@@H]1N1CCc2c(F)cccc21 184048302 IXHUIBFUNDBTNN-NSHDSACASA-N 220.247 1.077 0 50 BDAA CCOCC1(CNC(=O)[C@@H]2CCOC2)CCC1 534637106 QFXRKJFFFTYQLA-LLVKDONJSA-N 241.331 1.346 0 50 BDAA CCCN(Cc1nc(C)no1)Cc1nccn1C 299799280 SCHRSYSRADYICJ-UHFFFAOYSA-N 249.318 1.524 0 50 BDAA C[C@H]1[C@H](O)CN1C(=O)OCc1ccccc1 710676206 RRBGNZSVKCRDFF-GXSJLCMTSA-N 221.256 1.388 0 50 BDAA CCNC(=O)NC[C@]1(N)C[C@H](C)CC(C)(C)C1 725255303 YYKQCVCCZVDKAO-MFKMUULPSA-N 241.379 1.849 0 50 BDAA O=C(O)c1cccc(-c2cnc(C(=O)O)nc2)c1 675069983 NRIBROMOMADDGZ-UHFFFAOYSA-N 244.206 1.540 0 50 BDAA Cc1cnc(NC(=O)c2cccc(N)c2)[nH]1 685942205 HJHKNFPZCCLUMV-UHFFFAOYSA-N 216.244 1.553 0 50 BDAA O=C(O)[C@@]1(NCc2ccccc2)CCOC1 70992864 UZLSSCFGNVYENJ-GFCCVEGCSA-N 221.256 1.020 0 50 BDAA in-vitro COc1cc2c(cc1OC)N[C@H](C)CC(=O)N2 214133166 UGUUIFVCCICKEH-SSDOTTSWSA-N 236.271 1.846 0 50 BDAA COc1ncccc1Cn1nnc(C2CC2)n1 193605718 FXMJJTXKAXIIOL-UHFFFAOYSA-N 231.259 1.002 0 50 BDAA CSCCCn1cc(F)ccc1=O 195577573 MKIWZZZJYCPDBF-UHFFFAOYSA-N 201.266 1.741 0 50 BDAA Cc1coc(C(=O)N2C[C@@H](N)C3(CCC3)C2)c1 1615605853 KBOQPSVVGVXITB-LLVKDONJSA-N 234.299 1.541 0 50 BDAA CCc1cc(N)nc(SCC2=NOCC2)n1 1616036772 XIDFAYFUIVGCHT-UHFFFAOYSA-N 238.316 1.490 0 50 BDAA CCOC(=O)Cn1cc(-c2ccccc2)nn1 1007461 AULAWLRXXWVDBA-UHFFFAOYSA-N 231.255 1.508 0 50 BDAA OCc1nc2ccc(-c3cncc(O)c3)cc2[nH]1 1857718694 OPWWQGCCVLLKLQ-UHFFFAOYSA-N 241.250 1.823 0 50 BDAA C[C@H]1CCCC[C@H]1OCC(=O)N1CC[C@@H](N)C1 237563673 KYNCUGOBBODYQY-QJPTWQEYSA-N 240.347 1.141 0 50 BDAA CC1(C)Oc2cc3oc(=O)ccc3cc2C[C@@H]1O 1026053 BGXFQDFSVDZUIW-LBPRGKRZSA-N 246.262 1.867 0 50 BDAA endogenous,in-man CCOC(=O)C(=O)Cc1ccc2ccccc2n1 2571482 ORRFCFGNBCDGIS-UHFFFAOYSA-N 243.262 1.910 0 50 BDAA in-vitro NCCc1c(C2CCCCC2)n[nH]c1O 19830784 DPQWZIIXPQAGBI-UHFFFAOYSA-N 209.293 1.664 0 50 BDAA in-vitro FC(F)CN1CC[C@@H](CNc2cnccn2)C1 952994488 VVFPBRQYRQUGJP-VIFPVBQESA-N 242.273 1.476 0 50 BDAA O=C(Nc1nnco1)[C@@H]1C[C@H]1c1ccco1 1875295615 LIJJTKPGKZXYLZ-RNFRBKRXSA-N 219.200 1.405 0 50 BDAA O=C(NOCc1ccccc1)[C@H]1CCO1 1875253970 GKPLVPYUJBQPJI-SNVBAGLBSA-N 207.229 1.023 0 50 BDAA C=CC(=O)N[C@@]1(C(F)(F)F)CN2CCC1CC2 1875375783 IHNAKEYGBOLBJB-JTQLQIEISA-N 248.248 1.315 0 50 BDAA C=CC(=O)N1CCC[C@@H]1c1ccncn1 888098137 FJHUWWKJFIXOPM-SNVBAGLBSA-N 203.245 1.326 0 50 BDAA C=CC(=O)NCCc1cnn2c1CCCC2 1775999614 QJKVPDVVZDRXQJ-UHFFFAOYSA-N 219.288 1.064 0 50 BDAA C=CC(=O)N1c2ccccc2N(C)C(=O)C1(C)C 1776007279 NFHHEJKTPUJIHQ-UHFFFAOYSA-N 244.294 1.961 0 50 BDAA CC(C)C(=O)N1CC[C@@H](c2cc(O)n[nH]2)C1 898207483 LMGWAKLGRMPTHW-MRVPVSSYSA-N 223.276 1.087 0 50 BDAA CC(C)Oc1cccc([C@@H](N)C(=O)O)c1 40666574 ZOJTWYBZFJXFFK-SNVBAGLBSA-N 209.245 1.558 0 50 BDAA in-vitro CCC[C@H]1CN([C@H](CC)C(=O)O)CCO1 263576485 QMVCAWHYAIHVBV-VHSXEESVSA-N 215.293 1.351 0 50 BDAA CCOc1cc(N2CCC[C@@](C)(O)C2)ncn1 185654442 TVFJSVQZDWOGLZ-GFCCVEGCSA-N 237.303 1.227 0 50 BDAA C[C@@H](c1nc(C2CC2)no1)N1[C@H]2CC[C@H]1COC2 333813524 HIVYSVFOVQGGRT-LSJOCFKGSA-N 249.314 1.871 0 50 BDAA Cc1cc([C@H]2CCCN(C[C@H]3CCOC3)C2)n[nH]1 685939590 SGJPJTTUMCQXNR-OLZOCXBDSA-N 249.358 1.934 0 50 BDAA O=C([C@@H]1CCc2c[nH]nc21)N1CC[C@H]2C[C@H]2C1 2325766580 VXDMZWOYUZBHKU-INTQDDNPSA-N 231.299 1.308 0 50 BDAA O=C1C[C@@H](C(=O)NCC2CC2)c2cccnc2N1 2325771066 FGYLQVPXMVQFKC-SNVBAGLBSA-N 245.282 1.034 0 50 BDAA O=C(NCC1CCC1)C1=CNC2=NCCC2=C1 2325804350 HTRQRMGHEPLHKK-UHFFFAOYSA-N 231.299 1.118 0 50 BDAA c1cc(-c2nnnn2Cc2ccsc2)ccn1 2325822301 PNFFJGLKVXERCE-UHFFFAOYSA-N 243.295 1.845 0 50 BDAA CCOC(=O)c1ccc(N2CCCC2=O)cc1 83622 ZXNIZQXQPLRWCF-UHFFFAOYSA-N 233.267 1.990 0 50 BDAA Cc1cc(C)n2c(C(F)(F)F)nnc2n1 89444 CIRCNGKHQRXOHD-UHFFFAOYSA-N 216.166 1.760 0 50 BDAA Cn1nccc1C(=O)Nc1cccnc1 138552 LSEUGEFZKAZGSI-UHFFFAOYSA-N 202.217 1.067 0 50 BDAA in-vitro CS(=O)(=O)c1ccc(N)c(Cl)c1 153756 VLMRGLCBIFWPGL-UHFFFAOYSA-N 205.666 1.326 0 50 BDAA C[C@H](OC(=O)c1ccc(O)cc1)C(=O)N(C)C 465579 QDOJPBINLADARJ-QMMMGPOBSA-N 237.255 1.026 0 50 BDAA c1cc(-c2ccc3c(c2)OCO3)n2ncnc2n1 1390254 FIAFYBHYHIMLQV-UHFFFAOYSA-N 240.222 1.520 0 50 BDAA CC(C)[C@@H](NC(=O)c1ccc(F)cc1)C(=O)O 3866354 HNQZRZNWHKVZEX-SNVBAGLBSA-N 239.246 1.665 0 50 BDAA CC[C@@H]1C[C@@H](CSc2ncn[nH]2)OC1=O 8672618 SKDHAHYZAVYUTJ-RQJHMYQMSA-N 227.289 1.239 0 50 BDAA CCCC[C@@H](CC)CN1CNC(=S)NC1 20149366 JKKYECRLZZIBHW-SNVBAGLBSA-N 229.393 1.898 0 50 BDAA CCc1ccc(CNC[C@@]2(O)CCO[C@@H]2C)cc1 227973995 QPUQCUQIHNCCLS-DOMZBBRYSA-N 249.354 1.879 0 50 BDAA c1cc(-n2cnnc2)ccc1OC[C@H]1CCCO1 65404715 PHCVPWDBJGYKRS-CYBMUJFWSA-N 245.282 1.825 0 50 BDAA CC(C)NC[C@@H](O)COc1cccc2[nH]ccc12 56646 JZQKKSLKJUAGIC-LLVKDONJSA-N 248.326 1.906 0 50 BDAA biogenic,fda O=C(O)c1cccc(C(=O)O)c1Cl 6750304 NJKVZDOEWYNQIO-UHFFFAOYSA-N 200.577 1.736 0 50 BDAA in-vitro Nc1ccncc1C(=O)N1Cc2ccccc2C1 127605201 DDFJFRPZGRGNJM-UHFFFAOYSA-N 239.278 1.820 0 50 BDAA Cn1ccc(C(=O)N[C@H]2CC[C@@H](F)C2)c1 336557600 AFYUGWIIYKWZOW-ZJUUUORDSA-N 210.252 1.646 0 50 BDAA CC(C)(C)OC(=O)N1CCCNCCC1 85210043 ZRKUMLHCFYSTGC-UHFFFAOYSA-N 214.309 1.607 0 50 BDAA CNC[C@H](C)CNC(=O)c1ccsc1 132684801 FBEZKGKUTUJVMJ-QMMMGPOBSA-N 212.318 1.333 0 50 BDAA O[C@H]1CCN([C@H]2CCc3ccc(F)cc32)C1 178942677 OUVVTKNCRHZTGI-AAEUAGOBSA-N 221.275 1.880 0 50 BDAA C[C@@]1(c2ccccc2)CCCN(CCC(N)=O)C1 91965268 HIGUWDNQTQIIQS-OAHLLOKOSA-N 246.354 1.916 0 50 BDAA Cc1ccc(F)c(-c2nc(C(=O)O)nn2C)c1 534670825 KNZJIARSQLXGPL-UHFFFAOYSA-N 235.218 1.628 0 50 BDAA CCc1ccc2c(c1)C(=O)N1CCC[C@H]1C(=O)N2 534652980 LYWCXSMFGYIDLO-LBPRGKRZSA-N 244.294 1.806 0 50 BDAA COc1cnc(N)c(Br)c1 88189929 KQOQBLKXTMMFQW-UHFFFAOYSA-N 203.039 1.435 0 50 BDAA in-vitro CO[C@@H](C)C(=O)N1CCC(CCC(=O)O)CC1 169147479 YKGRRLQZCCTSRA-VIFPVBQESA-N 243.303 1.125 0 50 BDAA C[C@@H](NC(=O)c1ccco1)[C@H]1CCCO1 1053669 IADZVRRDZREAAO-RKDXNWHRSA-N 209.245 1.577 0 50 BDAA O=C(O)[C@@H]1CC(=O)N(C2CCCCC2)C1 40480 JXNDLFWQCQNSRP-MRVPVSSYSA-N 211.261 1.252 0 50 BDAA in-vitro COC(=O)c1ccc(Br)c(N)c1 1688073 GPMSTDWXXKAKCT-UHFFFAOYSA-N 230.061 1.818 0 50 BDAA in-vitro NCc1cccc(Oc2cnccn2)c1 2513113 JAKUXBNMNUVHLE-UHFFFAOYSA-N 201.229 1.728 0 50 BDAA in-vitro C[C@@H](C(=O)OC(C)(C)C)N1CCC[C@H]1CO 238852463 GFJULGYGNXOOKE-UWVGGRQHSA-N 229.320 1.173 0 50 BDAA in-vitro C=CC(=O)Nc1cccc2c1OCC(=O)N2 863971218 JONKTBZKHSBPGD-UHFFFAOYSA-N 218.212 1.142 0 50 BDAA c1c(-c2nnc3n2CCCC3)n[nH]c1C1CC1 1772815307 OXELANKMMVPQKO-UHFFFAOYSA-N 229.287 1.882 0 50 BDAA Cn1cnc(/C=C/S(=O)(=O)C(F)(F)F)c1 1775993660 UNKWIXKQTRIUTD-NSCUHMNNSA-N 240.206 1.325 0 50 BDAA Cc1[nH]c2nc(-c3ccccc3)nn2c(=O)c1C 18219910 AOUGLXNXGFDSGW-UHFFFAOYSA-N 240.266 1.701 0 50 BDAA COC(=O)C1(Oc2ccc(C)cc2)CCNCC1 205361026 CBIVOFDPFHMTSM-UHFFFAOYSA-N 249.310 1.669 0 50 BDAA N[C@@H](Cc1c[nH]cn1)C(=O)OCc1ccccc1 2522680 AXIQMEOYYYWDKF-LBPRGKRZSA-N 245.282 1.023 0 50 BDAA O=c1ccccn1Cc1cn(CCC2CC2)nn1 1124135655 ABKSJGBGUJZDHH-UHFFFAOYSA-N 244.298 1.288 0 50 BDAA Cc1ccnc(CN2CCC[C@H]2c2nc[nH]n2)n1 931141246 SBPGKIXOADHBQH-JTQLQIEISA-N 244.302 1.240 0 50 BDAA C=CC(=O)NCc1c(C2CC2)cnn1C 863970664 RRGMKEVSYWFXDN-UHFFFAOYSA-N 205.261 1.100 0 50 BDAA COC(=O)c1cnc(OC)c(Cl)c1 40566586 JSHFMDFMGKDEDW-UHFFFAOYSA-N 201.609 1.530 0 50 BDAA in-vitro O=C(O)C1(C(=O)N2C[C@H]3CCCC[C@@H]3C2)CC1 154973031 DQDIMSKNJXFVRP-NXEZZACHSA-N 237.299 1.500 0 50 BDAA FC1(F)CC(CN2CCOCC23CC3)C1 334623853 FEBRMRNALHXKJL-UHFFFAOYSA-N 217.259 1.897 0 50 BDAA NC(=O)c1ccc(-c2cnc3cnccn23)cc1 2100557099 MQYWGMMBNUOVNR-UHFFFAOYSA-N 238.250 1.495 0 50 BDAA O=C(N[C@@H]1CCSC1=O)c1ccccc1 95977 GHUVBMYECVDQDY-SECBINFHSA-N 221.281 1.449 0 50 BDAA Nc1cncc(-c2cccc(C(=O)O)c2)n1 2356157174 CUBZGABWFFFLCR-UHFFFAOYSA-N 215.212 1.424 0 50 BDAA COc1cccc(I)n1 4352693 ZMTZHYATPMNUJR-UHFFFAOYSA-N 235.024 1.695 0 50 BDAA COc1ccccc1NC(=S)N(C)C 6371818 VAFQCBXEPSYWGI-UHFFFAOYSA-N 210.302 1.954 0 50 BDAA Nc1ccc(Cl)cc1N1CCOCC1 6715849 QGONKIQYZUZDII-UHFFFAOYSA-N 212.680 1.759 0 50 BDAA C[C@H](Cc1ccccc1)NC(=O)c1cnc[nH]1 8311898 RKKASQGQFQXLFN-SNVBAGLBSA-N 229.283 1.771 0 50 BDAA O=c1[nH]cc(Cl)cc1Br 8698199 IPCVJZRBMDESEV-UHFFFAOYSA-N 208.442 1.791 0 50 BDAA in-vitro O=C1CSC(NC(=O)NC2CCCCC2)=N1 8995705 YXYPALLGJFCPDZ-UHFFFAOYSA-N 241.316 1.248 0 50 BDAA Cc1cc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)no1 100394559 VAACXACXOCSPPL-MPKXCIJOSA-N 244.250 1.295 0 50 BDAA CSCC[C@@H]1CC(=O)Nc2n[nH]cc21 67850147 LXMQFCKQFTYDCD-ZCFIWIBFSA-N 211.290 1.589 0 50 BDAA Oc1n[n+](-c2ccccc2C(F)(F)F)no1 63121 NZFBRRTXRMKWNE-UHFFFAOYSA-O 232.141 1.071 0 50 BDAA CC[C@H](NC(=O)N[C@H]1C[C@@H](O)C1)C1CCCC1 331532838 SOJBOZICRKNCAK-TUAOUCFPSA-N 240.347 1.778 0 50 BDAA C[C@@H]1C=CC[C@H]2CS(=O)(=O)C[C@@]12C 71785597 ZZOHZTRLAZDBMW-UTLUCORTSA-N 200.303 1.633 0 50 BDAA COc1c(N)ccnc1-c1ccccc1C(N)=O 216406317 WKJXFRJMEFQZNU-UHFFFAOYSA-N 243.266 1.438 0 50 BDAA C[C@@](O)(CO)c1ccc(Br)cc1 132865187 QSSPOQOHIKXTNW-SECBINFHSA-N 231.089 1.649 0 50 BDAA Cc1cc(=O)cc(C(=O)N2CCCCCC2)[nH]1 426632934 VBBLUZVYAITYBH-UHFFFAOYSA-N 234.299 1.700 0 50 BDAA Nc1ncc(-c2ccncc2)cc1CO 238621412 NZXVTMZAAKUUII-UHFFFAOYSA-N 201.229 1.218 0 50 BDAA CC(C)(C)OC(=O)NC[C@@H]1CCCNCC1 95742866 VZWFLFITYZGQKZ-SNVBAGLBSA-N 228.336 1.901 0 50 BDAA Cc1cnc([C@H](C)NC(=O)c2ccncc2F)[nH]1 534665426 IYDHUELJGAAIBP-QMMMGPOBSA-N 248.261 1.743 0 50 BDAA O=C(O)c1ccc(OC(F)F)c(F)n1 263623447 HODOIESJGHSESG-UHFFFAOYSA-N 207.107 1.520 0 50 BDAA Cn1ccnc1NC(=O)c1ccn(C(F)F)n1 622708619 CVKDTEJWJUTGPY-UHFFFAOYSA-N 241.201 1.264 0 50 BDAA C[C@@H]1CN[C@]2(CCN(C(=O)OC(C)(C)C)C2)C1 725256146 VDEHQPCRVXXZQR-GXFFZTMASA-N 240.347 1.995 0 50 BDAA O=C1OC2(CCC2)[C@@H](C(=O)O)c2ccccc21 584880062 LSIJUKOWOFCARU-SNVBAGLBSA-N 232.235 1.948 0 50 BDAA CC(=O)NCC(=O)Nc1ccc2c(c1)C[C@@H](C)O2 828060006 VJFQJFKJWPVTBQ-MRVPVSSYSA-N 248.282 1.085 0 50 BDAA O=S(=O)(NCc1cnoc1)C1CCCCC1 585134902 OWEQJSMAFQJQSH-UHFFFAOYSA-N 244.316 1.427 0 50 BDAA N[C@@H](c1nccs1)[C@@]1(O)CCSC1 958527614 BIZBKNWUSQWMBQ-POYBYMJQSA-N 216.331 1.011 0 50 BDAA C/C=C(\C)CNC[C@H]1CCCN(CCOC)C1 952869084 WEJFRNWWPOAUOE-QJIMOZNHSA-N 240.391 1.901 0 50 BDAA O=C(NCC1CCCC1)NC[C@H]1CC[C@@H](O)C1 408296857 GTFKJSONGGXZSF-NWDGAFQWSA-N 240.347 1.637 0 50 BDAA C=CC(=O)N1CCC2(CC1)CCN(C(=O)C=C)C2 408525868 ASUHLXHMLFHIAL-UHFFFAOYSA-N 248.326 1.200 0 50 BDAA Cc1ccc(OCCC2OCCO2)nc1 163710917 ZISKZXKELRGNBG-UHFFFAOYSA-N 209.245 1.532 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@]2(C(=O)O)C[C@@H]2C1 91304571 RMTDJEYZSNNPNM-PELKAZGASA-N 241.287 1.718 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1C[C@H]2CC[C@H]1CN2 100048666 RBLOMFQUEUBEBG-BDAKNGLRSA-N 212.293 1.358 0 50 BDAA in-vitro Cc1nccn1C[C@H]1CCCN1c1cnccn1 170615800 MQYWKMWPNDBHJH-GFCCVEGCSA-N 243.314 1.651 0 50 BDAA C[C@@H]1OCCC[C@@H]1C(=O)N(C)c1ccccn1 191877637 KDPDBBOQMWKRCJ-QWRGUYRKSA-N 234.299 1.860 0 50 BDAA C=CC(=O)NCCc1nnc(C(C)C)s1 585086908 PMYBWKKDAVATRZ-UHFFFAOYSA-N 225.317 1.506 0 50 BDAA CCCCCOCC(=O)N1CC([C@H](C)O)C1 585127644 GHRCRGYUEHDFGX-JTQLQIEISA-N 229.320 1.032 0 50 BDAA CC1(C)CCC[C@H]1NC(=O)c1cnn[nH]1 86831848 ZHKJITCRBFWCDX-MRVPVSSYSA-N 208.265 1.113 0 50 BDAA CN(C)C(=O)c1cccc(-c2ccnnc2)n1 1875249298 OLXOKCIOWROFNC-UHFFFAOYSA-N 228.255 1.240 0 50 BDAA O=C(O)CNc1ncnc2ccccc12 118551 GQLYDNMTAYXPLC-UHFFFAOYSA-N 203.201 1.126 0 50 BDAA in-vitro O=C(O)c1n[nH]c2c1COc1ccccc1-2 5135278 LCCZBCRICIYZCV-UHFFFAOYSA-N 216.196 1.667 0 50 BDAA in-vitro C[C@]1(C(=O)NCc2ccncc2)CC1(F)F 335450829 CEMGPFJZXQUWAG-SNVBAGLBSA-N 226.226 1.743 0 50 BDAA Cn1ccc(-c2ccc(C(=O)O)cc2)n1 12370170 ZIRNSRSOPMSFDK-UHFFFAOYSA-N 202.213 1.785 0 50 BDAA in-vitro CC[C@H](C)NC(=O)[C@H]1CCCC[C@H]1C(=O)O 242701725 WMPANUWJMFSCAC-LPEHRKFASA-N 227.304 1.792 0 50 BDAA in-vitro C[C@@H]1CN(C[C@@H](O)COC(C)(C)C)C[C@@H](C)O1 20725989 FDYNXVJAZKQTGN-IJLUTSLNSA-N 245.363 1.272 0 50 BDAA COC(=O)/C=C(\C)OP(=O)(OC)OC 13545166 GEPDYQSQVLXLEU-AATRIKPKSA-N 224.149 1.481 0 50 BDAA in-vitro CN(C)C1CCN(c2cncc(F)c2)CC1 169725442 CSVIDMQEZPJZDY-UHFFFAOYSA-N 223.295 1.751 0 50 BDAA COCCn1cnc2cc(F)c(F)cc2c1=O 114632285 ZGQCBAKALSJACF-UHFFFAOYSA-N 240.209 1.321 0 50 BDAA CNC(=O)c1nc(OC(C)C)ccc1Cl 1875252501 RIKOTVFWDCVEFJ-UHFFFAOYSA-N 228.679 1.882 0 50 BDAA Cn1ccc(CNC(=O)C2=C(C(=O)O)CCC2)c1 1875279319 POSOVAURTJNGNU-UHFFFAOYSA-N 248.282 1.206 0 50 BDAA CC(C)CC[C@H]1NC(=O)[C@@H](C(C)(C)C)NC1=O 1875319934 YZTSLAQFTADVFY-ZJUUUORDSA-N 240.347 1.452 0 50 BDAA CCC(=O)NC[C@H]1CCC2(CCC2)CN1C 1776006918 ZOAZUKPYNLDSHX-LLVKDONJSA-N 224.348 1.777 0 50 BDAA C1CCN(Cc2noc([C@H]3CCNC3)n2)CC1 383157137 KXEVVZSCONZEPQ-JTQLQIEISA-N 236.319 1.132 0 50 BDAA CC(=O)[C@@]12C[C@H]1CN(C(=O)OC(C)(C)C)C2 693187803 SKLTXEFXYVWWTA-CABZTGNLSA-N 225.288 1.832 0 50 BDAA COC(=O)c1cc(Br)c(OC)cn1 238339409 XKRTVFZQCBYKFS-UHFFFAOYSA-N 246.060 1.639 0 50 BDAA CCOC(=O)c1sc(N)c(C(=O)OC)c1C 37375 NWMDHEXWYNCAME-UHFFFAOYSA-N 243.284 1.602 0 50 BDAA CCOC(=O)C1=C(O)c2ccccc2NC(=O)C1 40942 PLGDATYQXDDDLF-UHFFFAOYSA-N 247.250 1.861 0 50 BDAA in-vitro C[C@@H](NC(=O)c1ccc(F)cc1)C(=O)O 146182 RICKYTLEGMVQTI-ZCFIWIBFSA-N 211.192 1.029 0 50 BDAA C[C@H]1N(O)C(C)(C)C(c2ccc(F)cc2)=[N+]1[O-] 201492 JXMOARQKBCWQAI-MRVPVSSYSA-N 238.262 1.955 0 50 BDAA CC(=O)O[C@H]1C(=O)c2ccccc2N1C(C)=O 287094 BZEUOXSSWJAGHL-LBPRGKRZSA-N 233.223 1.125 0 50 BDAA O=C(COc1ccc(F)cc1)NC1CC1 2490827 KDWRBFPHMMPMCZ-UHFFFAOYSA-N 209.220 1.483 0 50 BDAA CCCCNC(=O)Nc1ccc(N)cc1O 2170702 BELUYWADOSQWCN-UHFFFAOYSA-N 223.276 1.896 0 50 BDAA CCCO[C@H]1CCCN(C(=O)c2ccnnc2)C1 20351312 QQSXFSHAIFMPGR-LBPRGKRZSA-N 249.314 1.508 0 50 BDAA COCCC(=O)N(C)CCC1=CCN(C)CC1 67756284 RQAYUOLASMWHAU-UHFFFAOYSA-N 240.347 1.133 0 50 BDAA CC(=O)N[C@@H](c1nc(CC(C)C)n[nH]1)C(C)C 65460709 QYFYJEIKNKVSHD-LLVKDONJSA-N 238.335 1.836 0 50 BDAA O=C(O)CCCCNC(=O)[C@@H]1C[C@H]2CC[C@H]1C2 251467330 VKWBVCPTJPVHFC-GARJFASQSA-N 239.315 1.794 0 50 BDAA CSc1ccccc1NC1=NCCN1 33824277 OPHZSYAPCIBUMS-UHFFFAOYSA-N 207.302 1.780 0 50 BDAA CC(C)n1cc(C(=O)N(C)Cc2ccno2)cn1 77564853 GIEYBYLNMOBBGA-UHFFFAOYSA-N 248.286 1.724 0 50 BDAA NCC1(CC(=O)NC2C[C@@H]3C[C@H]3C2)CC1 333561886 LBWQVIRWEXHKSN-IUCAKERBSA-N 208.305 1.030 0 50 BDAA CCOCC(=O)N1Cc2cccc(F)c2C1 334609235 RILDLZGACFKDHJ-UHFFFAOYSA-N 223.247 1.704 0 50 BDAA FCCCN1CCCN(CC(F)F)CC1 130061396 XCVSHJWZZSUAAO-UHFFFAOYSA-N 224.270 1.619 0 50 BDAA NC[C@H]1CCCN1C(=O)c1ccccc1 82590087 YHXDELLZIAKIIF-LLVKDONJSA-N 204.273 1.250 0 50 BDAA CC[C@]1(C)C[C@@H]1C(=O)N1CC[C@](F)(C(=O)O)C1 263524788 JFYQWWQUWVINFI-GGZOMVNGSA-N 243.278 1.448 0 50 BDAA N[C@H](CC(=O)Nc1cccc(C(=O)O)c1)C1CC1 137345410 OWJALGMSMOYCJF-LLVKDONJSA-N 248.282 1.451 0 50 BDAA CCn1cc(I)c(C)n1 47218741 UWTOBMGFDSKNSY-UHFFFAOYSA-N 236.056 1.816 0 50 BDAA CCOC(=O)c1cc2c(Cl)nc(C)cn2n1 148170479 UFBGDLZUWIWIAT-UHFFFAOYSA-N 239.662 1.868 0 50 BDAA Cc1cc(N)cc(CNC(=O)C(F)(F)F)c1 238855227 QVCYFVIDCSFSGJ-UHFFFAOYSA-N 232.205 1.756 0 50 BDAA Cc1cc(Br)cnc1C(N)=O 95495969 MKNANAVYPACJGZ-UHFFFAOYSA-N 215.050 1.251 0 50 BDAA CCSCCSC[C@@H]1CCN(C)C1=O 585118795 CGGZPBJFLOZXQV-VIFPVBQESA-N 233.402 1.951 0 50 BDAA Cc1ncn(C)c1C(=O)N1C[C@H]2CCC[C@@H](C2)C1 670455589 UNFWBLZGBVOAFK-RYUDHWBXSA-N 247.342 1.991 0 50 BDAA Cn1cnn(Cc2ccc(F)c(Cl)c2)c1=O 195576655 XYJULHJUPZIRQX-UHFFFAOYSA-N 241.653 1.423 0 50 BDAA CC(C)(C)C(=O)N1CC[C@H](O)CC12CCC2 1875268336 NXJFHKHUXBYWFA-JTQLQIEISA-N 225.332 1.939 0 50 BDAA CS(=O)(=O)c1ccc2nc(N)sc2c1 129448 ZYHNHJAMVNINSY-UHFFFAOYSA-N 228.298 1.282 0 50 BDAA in-vitro CC[C@@H]1CN(C(=O)[C@@H]2CCC[C@@H]2N)C[C@@H](C)O1 236953968 QQEHSWQIBKMLQZ-KKOKHZNYSA-N 240.347 1.140 0 50 BDAA CC(=O)N1CCCN(c2nncc(C)c2C)CC1 1857668592 STTIUXXYLXGBPM-UHFFFAOYSA-N 248.330 1.152 0 50 BDAA O=C(NCc1cc2ccccc2o1)[C@H]1C=CCN1 1857683647 LITFVFRDKHXZQG-GFCCVEGCSA-N 242.278 1.577 0 50 BDAA CCO[C@H]1C[C@H](N(C)C(=O)C2(N)CC2)C1(C)C 236977478 ABGGKUGGXJRVSF-UWVGGRQHSA-N 240.347 1.140 0 50 BDAA CC(C)(C)OC(=O)N[C@@H]1CCCC[C@H]1O 34257055 XVROWZPERFUOCE-RKDXNWHRSA-N 215.293 1.815 0 50 BDAA in-vitro c1ccc2[nH]c(CSc3ncn[nH]3)nc2c1 5595144 KUVXYDYFZZOZAP-UHFFFAOYSA-N 231.284 1.973 0 50 BDAA COC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1 11727256 FPJQSGNPXDLFTM-NSHDSACASA-N 233.267 1.351 0 50 BDAA O=C(O)c1ccc2c(c1)nnn2C1CC1 13681556 UYVLESLXWSORKA-UHFFFAOYSA-N 203.201 1.464 0 50 BDAA CC(C)(C)NC(=O)[C@H]1CCCC[C@H]1C(=O)O 397871 MDYLQMLQBRWTPP-DTWKUNHWSA-N 227.304 1.792 0 50 BDAA in-vitro O=C(O)[C@H]1CCN(C(=O)OCc2ccccc2)C1 2577462 JSASVUTVTRNJHA-NSHDSACASA-N 249.266 1.730 0 50 BDAA in-vitro C[C@H](O[C@H]1CCC[C@@H](C)C1)C(=O)NCC(=O)O 237422414 BEVLLMAPQBPWET-UTLUCORTSA-N 243.303 1.171 0 50 BDAA CCOC(=O)c1nc2ccccn2c1N 36222002 ZYZKPUSLGMLJBT-UHFFFAOYSA-N 205.217 1.093 0 50 BDAA in-vitro CN(C)c1ccc(C(=O)NC[C@@H]2CCCO2)cn1 28842851 ICUSDQDVUTXQJY-NSHDSACASA-N 249.314 1.056 0 50 BDAA C[C@H](C(=O)O)N(C(=O)c1cccs1)C1CC1 261591754 VOJYBZUZEOHOCN-SSDOTTSWSA-N 239.296 1.826 0 50 BDAA NS(=O)(=O)c1cnc(NC2CCCC2)s1 301086759 GXTODQGGYWVLJN-UHFFFAOYSA-N 247.345 1.145 0 50 BDAA C[C@@H](C(=O)NC1CCCC1)N1CCCOCC1 65533908 HXIZRJXMUVANTR-NSHDSACASA-N 240.347 1.156 0 50 BDAA Cn1c(CN)nnc1SCC[C@@H]1CC1(F)F 426420116 NXNFVVYHWQLRDV-ZCFIWIBFSA-N 248.302 1.411 0 50 BDAA Cn1cc(CN2CC[C@H](O)CC(C)(C)C2)cn1 336236158 SZNRXCXVVWKZPX-LBPRGKRZSA-N 237.347 1.403 0 50 BDAA c1cc(-c2nccn2CCc2ncc[nH]2)ccn1 2100558510 IOMPLVWMERMOTM-UHFFFAOYSA-N 239.282 1.911 0 50 BDAA CC(=O)Oc1cccc(N2C(=O)CCC2=O)c1 230436 NJUGOHXWYXHCKU-UHFFFAOYSA-N 233.223 1.265 0 50 BDAA O=C(O)[C@H]1CCC2(CCC3(CC2)OCCO3)O1 953109278 WBGNOFJKWKAXDE-SECBINFHSA-N 242.271 1.306 0 50 BDAA CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C2=O 444454 HSZLBNWGPPCQRU-UHFFFAOYSA-N 232.239 1.261 0 50 BDAA CN(c1ccccc1)[C@@H]1SC(=O)NC1=O 1317783 HNFHTARURWZKBV-SECBINFHSA-N 222.269 1.432 0 50 BDAA Cc1ccccc1NC(=O)C(=O)NC1CC1 2838196 LYYHMSMVHNBYHT-UHFFFAOYSA-N 218.256 1.212 0 50 BDAA COc1ccc(N[C@@H]2CCS(=O)(=O)C2)cc1 3866520 JWARIOINZRSQPD-SNVBAGLBSA-N 241.312 1.294 0 50 BDAA Cc1cc(C)n(CCC(=O)Nc2cccnc2)n1 8714316 IIURTBCLOOTYSR-UHFFFAOYSA-N 244.298 1.924 0 50 BDAA COCCCNCc1ccc(C(=O)O)o1 8729693 UIAOGYUOVLITJB-UHFFFAOYSA-N 213.233 1.104 0 50 BDAA CC(C)[C@H]1NC(=O)N(C2CCCCC2)C1=O 8804301 MSHPUFKUWHKRJN-SNVBAGLBSA-N 224.304 1.896 0 50 BDAA C[C@@H]1C[C@H]1CNC(=O)[C@H]1CCc2cccnc21 341791847 BGQIWQXJHMZJMG-USWWRNFRSA-N 230.311 1.884 0 50 BDAA Cc1cccc(NC(=O)C2=NCCCN2)c1C 170621790 XASWDYJQHIBGQY-UHFFFAOYSA-N 231.299 1.634 0 50 BDAA O=C(O)c1ccncc1OCC(F)(F)F 116508152 KWJGPITVQWOZDI-UHFFFAOYSA-N 221.134 1.721 0 50 BDAA O=C(O)CCOCCOCc1ccccc1 306498081 SUIUDJXITUDGOR-UHFFFAOYSA-N 224.256 1.695 0 50 BDAA CC(C)CN1C(=O)CC[C@@H]2CNCC[C@@H]21 126739670 AJWMIRFFQJUESS-MNOVXSKESA-N 210.321 1.243 0 50 BDAA O=c1c(-c2ccccc2)c(O)nc2ncccn12 66324458 MXCFHMLWQVPGQX-UHFFFAOYSA-N 239.234 1.462 0 50 BDAA Cc1cc(C[C@H](C)NC(=O)N[C@@H]2C[C@@H]2C)n[nH]1 119481287 NBNYGEUPLJPZFU-DKCNOQQISA-N 236.319 1.357 0 50 BDAA COC(=O)[C@@H]1CC[C@@](C)(C(=O)OC)C1(C)C 160451 JTQKJWYDOXYYBH-UFBFGSQYSA-N 228.288 1.775 0 50 BDAA biogenic Ic1n[nH]c2ncccc12 34213622 TYXAGVKIICJXGF-UHFFFAOYSA-N 245.023 1.563 0 50 BDAA in-vitro Cn1cccc1CN1CCC[C@H]2OCC[C@H]21 253429320 QWCWQTMGECKRLU-CHWSQXEVSA-N 220.316 1.778 0 50 BDAA CC1(C)[C@@H](C(=O)O)[C@@H]1C(=O)Nc1nccs1 79124162 LYWNCSZRGOAWHN-PHDIDXHHSA-N 240.284 1.438 0 50 BDAA NC[C@@H]1CCN(C(=O)/C=C/c2ccccc2F)C1 328596368 JYOGZZUJWDGGLL-QRGHLMKCSA-N 248.301 1.646 0 50 BDAA Cc1ccc2ncnc(N[C@@H]3[C@H]4COC[C@H]43)c2c1 360114882 JNONMJNBHDJECO-PJXYFTJBSA-N 241.294 1.995 0 50 BDAA C[C@@H]1CN([C@H]([C@@H](C)N)C(F)(F)F)C[C@@H](C)O1 238855899 TZMCARCFSUVHAG-FNCVBFRFSA-N 240.269 1.374 0 50 BDAA in-vitro C[C@@H]1C[C@@H]1Nc1nccc(-c2cnccn2)n1 450309221 RLKXFMLHSXCHST-SCZZXKLOSA-N 227.271 1.754 0 50 BDAA O=C(Cc1ccccc1F)N[C@@H]1CC[C@H]1O 335485693 GVWMUPKQNJBHBQ-GHMZBOCLSA-N 223.247 1.008 0 50 BDAA CCC(=O)N1CCc2cc(OC)c(O)cc2C1 40835238 BEDYMEDICHGLSE-UHFFFAOYSA-N 235.283 1.696 0 50 BDAA in-vitro Cc1nnc(N2CCC3(CCNCC3)C2)s1 420224866 HJTOCEYXUKLMST-UHFFFAOYSA-N 238.360 1.426 0 50 BDAA OCCN1CC[C@H](Cc2ccc(F)cc2)C1 177736211 YMASFWQEELHNSS-GFCCVEGCSA-N 223.291 1.682 0 50 BDAA C[C@H]1CN(c2ncnc3sccc23)CC(=O)N1 295661319 FDEBQLHDPBHTBZ-ZETCQYMHSA-N 248.311 1.016 0 50 BDAA C[C@H](C(=O)O)N1CCO[C@H](c2ccccc2)C1 299752427 UCNBTPSLAGYJSG-PWSUYJOCSA-N 235.283 1.533 0 50 BDAA c1cn2cnnc2c(N2CCCCC2)n1 265437021 OSDRNZLURXMZMM-UHFFFAOYSA-N 203.249 1.115 0 50 BDAA CCc1n[nH]cc1N1CCC[C@@H](C(=O)O)C1 685948343 IZKGLCLQNYRWME-MRVPVSSYSA-N 223.276 1.273 0 50 BDAA O=C(c1cc(O)nc(C2CC2)n1)N1CC=CC1 1334199936 XYMICZLLLXOSDW-UHFFFAOYSA-N 231.255 1.072 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2CC[C@@]2(C(=O)O)C1 91304568 HFZDQTVYEXMISZ-PRHODGIISA-N 241.287 1.718 0 50 BDAA in-vitro O=CNc1ccccc1C(=O)CCC(=O)O 82289160 WREZIFMYXDIZJT-UHFFFAOYSA-N 221.212 1.302 0 50 BDAA in-vitro CC(C)(C)OC(=O)N[C@H]1CC[C@@H](C(=O)O)OC1 95743017 NROSRTMHTJHLLE-YUMQZZPRSA-N 245.275 1.143 0 50 BDAA in-vitro c1ccc(CN2C[C@@H]3CCNC[C@@H]32)cc1 84238000 BLCVYHKAZCBAKF-STQMWFEESA-N 202.301 1.480 0 50 BDAA in-vitro CCc1cc(C)nc(N(C)Cc2ncccn2)n1 895063802 YXNRZUFDCUEVDR-UHFFFAOYSA-N 243.314 1.774 0 50 BDAA CCC(=O)N[C@H](CO)c1csc(C(C)C)n1 585138237 XMWLJKXBHIONTC-MRVPVSSYSA-N 242.344 1.826 0 50 BDAA CN1CC[C@@H]2CN(Cc3cc(C4CC4)no3)C[C@@H]21 660722579 KCXZEEUBJKNWLC-RISCZKNCSA-N 247.342 1.688 0 50 BDAA Cc1cscc1C(=O)N[C@H](C)CC(=O)O 86815020 IIGDGSNMNQALNN-SSDOTTSWSA-N 227.285 1.650 0 50 BDAA C[C@@H](C(=O)NOC1CCC1)n1cccc1 1326702207 SAMNLIRMQKNLCM-VIFPVBQESA-N 208.261 1.649 0 50 BDAA C[C@H](NC(=O)c1onc2ncccc12)C(C)(C)O 1857685907 ZNRLSXALBZNWBU-ZETCQYMHSA-N 249.270 1.112 0 50 BDAA Cc1nc[nH]c1-c1nccn1CCN1CCCC1 1875247362 KQDZAHMFGJJUEH-UHFFFAOYSA-N 245.330 1.677 0 50 BDAA COC(=O)c1coc(=O)c(Br)c1 45768 CGWCMWNFFICVFC-UHFFFAOYSA-N 233.017 1.189 0 50 BDAA biogenic,in-vitro COC(=O)c1ccc(N2CC[C@@H](C)C[C@@H]2C)nn1 110669665 JEJXXDWCYZHZLF-ZJUUUORDSA-N 249.314 1.888 0 50 BDAA C=CC(=O)N(C)[C@H]1CCN(CC)C[C@@H]1C 1262555249 LDRVMLMBNSLCBA-QWRGUYRKSA-N 210.321 1.361 0 50 BDAA O=C(CN1CCCCC1)OC[C@H]1CCCO1 5015342 PEXPSUPFPUYPJR-LLVKDONJSA-N 227.304 1.195 0 50 BDAA CC(=O)N(C)c1ccc2c(c1)nc1n2CCOC1 12379324 BLIJHKKDMRAVKC-UHFFFAOYSA-N 245.282 1.549 0 50 BDAA CCC(=O)Nc1ccc2c(c1)nc1n2CCOC1 13811649 GWLPHIRLEJCCGN-UHFFFAOYSA-N 245.282 1.915 0 50 BDAA OCCNCc1ccc(Br)cc1 1706315 WXNPLUJAXBAUFK-UHFFFAOYSA-N 230.105 1.531 0 50 BDAA in-vitro COc1cc(OC)cc([C@H](N)CC(=O)O)c1 2582520 HUPNLRFWWQFWCS-SNVBAGLBSA-N 225.244 1.178 0 50 BDAA biogenic,in-vitro COc1ccc(-c2nnc(C)o2)cc1N 12427708 HUGVMNXPVROVGY-UHFFFAOYSA-N 205.217 1.636 0 50 BDAA in-vitro CCc1cc(C(=O)O[C@H]2CCCCC2=O)n[nH]1 914953603 YVFJOKNDXIWAQG-NSHDSACASA-N 236.271 1.641 0 50 BDAA COC(=O)c1ccc(C(=O)OC)c(F)c1C 1857779760 ITWPVCJOMNOWEY-UHFFFAOYSA-N 226.203 1.707 0 50 BDAA CCOC(=O)c1[nH]c(C2CCNCC2)nc1C 950757233 JKXARTFMOKYVIB-UHFFFAOYSA-N 237.303 1.362 0 50 BDAA C=CC(=O)N[C@H]1CCC(F)(F)C[C@@H]1F 1775997655 OGMKXJDGNPONSG-BQBZGAKWSA-N 207.195 1.815 0 50 BDAA C=CC(=O)N[C@@H](CCO)c1ccccc1F 1776003361 LBBNSFRDIPVTFB-NSHDSACASA-N 223.247 1.551 0 50 BDAA C[C@@]1(CN)CCN(c2ncnc3[nH]ccc23)C1 420242908 NMPSWYUGHCHSBT-LBPRGKRZSA-N 231.303 1.133 0 50 BDAA N[C@H](C(=O)Nc1ccccc1F)C1CCC1 335051555 ROGAHUYKJITEAU-NSHDSACASA-N 222.263 1.892 0 50 BDAA COC[C@@H]1CN(Cc2cccc(C)n2)CCO1 357825687 DSOLTEADLUBHNC-ZDUSSCGKSA-N 236.315 1.237 0 50 BDAA OCc1ccccc1-c1cnc2cnccn12 2100545321 OZSXRPCTRQPKGL-UHFFFAOYSA-N 225.251 1.889 0 50 BDAA O=C(Nc1c[nH]nc1-c1cnccn1)C1(F)CC1 2325784505 OEOCVMAWCDPMLC-UHFFFAOYSA-N 247.233 1.307 0 50 BDAA COc1ccccc1C(=O)N1CCOCC1 43873 ZCJJLQRAZGYTKG-UHFFFAOYSA-N 221.256 1.168 0 50 BDAA [O-][n+]1ccc(OCc2ccccc2)cc1 155943 SUSQPKJQYWTFPU-UHFFFAOYSA-N 201.225 1.899 0 50 BDAA O=C1NC[C@H](COCc2ccccc2)O1 447378 SRLIILIYNJEOSN-SNVBAGLBSA-N 207.229 1.312 0 50 BDAA CNC(=S)Nc1ccc(OC)cc1C 612024 WKSDLBSGIOTLAS-UHFFFAOYSA-N 210.302 1.920 0 50 BDAA CC(C)N1C(=O)c2ccccc2S1(=O)=O 1671134 QNERCWAWQBNQQV-UHFFFAOYSA-N 225.269 1.240 0 50 BDAA Cc1cc(C(=O)NC[C@H]2CCCO2)c(C)o1 6418899 SYVGKSPMEGRBAK-SNVBAGLBSA-N 223.272 1.805 0 50 BDAA O=C(O)C[C@@]12C[C@@H]3C[C@@H](C[C@@](O)(C3)C1)C2 100536096 JFMDWSCOQLUOCZ-VSKBNFNDSA-N 210.273 1.792 0 50 BDAA Cc1cnc(Cn2cc(F)ccc2=O)s1 225559489 MTNDHEVHISUXJD-UHFFFAOYSA-N 224.260 1.801 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@H]2C[C@H](C1)[C@@H]2N 100133129 DGXZHHKGGSODLS-BRPSZJMVSA-N 212.293 1.201 0 50 BDAA COC(=O)[C@@H](N)Cc1cccc2ccccc12 60255549 OQJPYIXRWGSJOL-ZDUSSCGKSA-N 229.279 1.883 0 50 BDAA O=C(O)/C=C/c1ccc(Br)cn1 117508353 DXDHMFBMPDQGEY-ONEGZZNKSA-N 228.045 1.942 0 50 BDAA COC(=O)c1cnc(C)c(Br)n1 118449236 TZPBBQPUHKINGG-UHFFFAOYSA-N 231.049 1.334 0 50 BDAA Nc1cc(F)c(N2CCCOCC2)c(F)c1 59704814 AONNILFRYFFWCN-UHFFFAOYSA-N 228.242 1.774 0 50 BDAA O=C(O)c1cccc(=O)n1OCc1ccccc1 34558701 CIUDQXNWTGQYIC-UHFFFAOYSA-N 245.234 1.175 0 50 BDAA O[C@@H](Cn1ccnc1)c1ccccc1F 145562984 CQEMWNPXZDTOOF-NSHDSACASA-N 206.220 1.756 0 50 BDAA CCOC(=O)c1cn2nc[nH]c(=O)c2c1C(C)C 31777045 VTASDCRFXWOYNX-UHFFFAOYSA-N 249.270 1.323 0 50 BDAA COc1ccccc1[C@H]1N[C@@H](C(=O)O)CS1 4291754 LEVUYFUCJRHCNR-SCZZXKLOSA-N 239.296 1.483 0 50 BDAA CC[C@@H]1C[C@H]1NC(=O)N[C@@H]1CCCC[C@H]1CN 332135948 KTXVNGILCQXMLB-WRWGMCAJSA-N 239.363 1.602 0 50 BDAA NC[C@H]1CCN(c2nc3ccccc3o2)C1 34924835 PQZFDYSRUAOWBM-SECBINFHSA-N 217.272 1.613 0 50 BDAA O=C(NCc1ccoc1)N[C@@H]1CC[C@H](F)C1 334258136 RHAYIAHSRNQPCZ-VHSXEESVSA-N 226.251 1.969 0 50 BDAA O=C(O)CN1CCC[C@H]1C[C@@H](O)c1ccccc1 237989168 BAXZYWRULCPINE-QWHCGFSZSA-N 249.310 1.659 0 50 BDAA CN(Cc1ccncc1F)c1ccn(C)n1 334725390 QNDWAPYZMLSROE-UHFFFAOYSA-N 220.251 1.591 0 50 BDAA CC1(C)CCC(C)(CNS(N)(=O)=O)CC1 334864776 RGECZQYJHLJAKU-UHFFFAOYSA-N 234.365 1.386 0 50 BDAA CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H]2CNC[C@@H]21 82092312 XMYGQAXKEOMNDO-OUAUKWLOSA-N 240.347 1.899 0 50 BDAA CCOc1ncccc1-c1nc(CC)n(C)n1 426697293 FXLZOGDSXQRSIE-UHFFFAOYSA-N 232.287 1.838 0 50 BDAA CCOC(=O)c1ccc2c(c1)nnn2CC 95496116 GGQOFARWFYDRGJ-UHFFFAOYSA-N 219.244 1.628 0 50 BDAA c1cc2c(c(-c3nc4c([nH]3)CCNC4)c1)OCC2 97805674 BBFDGCSRHODBKL-UHFFFAOYSA-N 241.294 1.657 0 50 BDAA N[C@H]1CC[C@@H](NCc2cccnc2)CC1 238689463 ICZUYTKVOMHSDO-HAQNSBGRSA-N 205.305 1.441 0 50 BDAA Cn1nccc1CCc1nc([C@@H]2CCOC2)no1 96140898 HICBZPMCTRNJPP-SECBINFHSA-N 248.286 1.092 0 50 BDAA C[C@@]12CCN(Cc3ncc[nH]3)C[C@H]1C2(F)F 298199290 CFCKCHOQWXYSQC-PSASIEDQSA-N 227.258 1.887 0 50 BDAA CC(C)(C)OC(=O)NC[C@@H]1C[C@@H](F)CN1 238162441 BLEBGRGBFNZIIP-SFYZADRCSA-N 218.272 1.211 0 50 BDAA Cc1ccc(C2=C3[C@H](C=CS3(=O)=O)ON2)cc1 669371920 FPSGVHVCTZSMGF-JTQLQIEISA-N 249.291 1.509 0 50 BDAA CN(CC1(C)COC1)C(=O)c1ccc(CO)cc1 584896341 YEEAYASCVPOBTJ-UHFFFAOYSA-N 249.310 1.287 0 50 BDAA CCc1nc(CNC(=O)[C@](C)(O)C2CC2)co1 1335950623 XQWBQOXJSFWCKV-GFCCVEGCSA-N 238.287 1.014 0 50 BDAA C=CC(=O)Nc1ccc2c(c1)N(C(N)=O)CCC2 1346100147 PIJRHKICPXINEL-UHFFFAOYSA-N 245.282 1.642 0 50 BDAA CCn1ncc(NC(=O)c2cc(C)on2)c1C 874820967 YDTVUEGFGPADOT-UHFFFAOYSA-N 234.259 1.760 0 50 BDAA COc1ccc(CC2(CO)CCNCC2)cc1 67472654 YODNFPLISYWZMK-UHFFFAOYSA-N 235.327 1.600 0 50 BDAA CC1(NC(=O)CN2CCCCCC2)CCC1 952973360 GVTZFDSWBYPZAJ-UHFFFAOYSA-N 224.348 1.921 0 50 BDAA O=Cc1cc(Br)cc(C(=O)O)c1 95764478 NQFXEXFUWOVHGW-UHFFFAOYSA-N 229.029 1.960 0 50 BDAA in-vitro Cc1cn2cc(C(F)(F)F)cc2c(=O)[nH]1 71790059 DYHQRCYZMPRXNH-UHFFFAOYSA-N 216.162 1.955 0 50 BDAA in-vitro O=C1NC[C@H](C(F)(F)F)C[C@@H]1C(F)(F)F 1772716934 HVDBZWUDVGTWNM-DMTCNVIQSA-N 235.127 1.863 0 50 BDAA CCCNC(=O)[C@@H](O)CCc1ccccc1 270723373 DSUAXAJAGBKHDM-LBPRGKRZSA-N 221.300 1.506 0 50 BDAA COC(=O)C12CCC(CC(=O)O)(CC1)C2 306145766 PMSUWLXSABKKKK-UHFFFAOYSA-N 212.245 1.585 0 50 BDAA COc1cnccc1[C@H](C)NC(=O)N1CCCC1 187483370 ZUCFOHWZAMLSGM-JTQLQIEISA-N 249.314 1.957 0 50 BDAA C[C@@H]1OCCC[C@@H]1C(=O)N(C)Cc1ccncc1 191663504 IBZLMWQGEZSKAE-AAEUAGOBSA-N 248.326 1.855 0 50 BDAA Cc1cc(C(=O)N2CC(OCCF)C2)ns1 585130459 QLMNNCSVNGMNTG-UHFFFAOYSA-N 244.291 1.262 0 50 BDAA Cc1cccc(CN2CCN(C)C[C@@H]2CO)c1C 585116737 HCLWLYSRUOJTMA-OAHLLOKOSA-N 248.370 1.412 0 50 BDAA CC(C)(C)OC(=O)N[C@H]1CC[S@](=N)(=O)C1 714948118 XZCUGBZJMGQOJE-ZIDLFYJRSA-N 234.321 1.330 0 50 BDAA O=C1C[C@H](C(=O)OC2CC2)[C@H]2CCCC[C@@H]2N1 850973681 BAVIWKRKRPBHOJ-VWYCJHECSA-N 237.299 1.387 0 50 BDAA Cn1cc(Cn2ccnc2-c2ccco2)cn1 1875243708 UDFIZDPCZNOZDP-UHFFFAOYSA-N 228.255 1.925 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@H]2CCC(=O)[C@@H]21 202666819 XBYLWHVCSNQMDJ-PSASIEDQSA-N 225.288 1.975 0 50 BDAA in-vitro COc1cc(OC)nc(-c2cccc(N)c2)n1 154332 YCGDDKMRPBCYRW-UHFFFAOYSA-N 231.255 1.743 0 50 BDAA in-vitro O=C(O)c1cn2cc(Br)ccc2n1 3742146 FQBFPVLZLNEQOE-UHFFFAOYSA-N 241.044 1.795 0 50 BDAA in-vitro C=CC(=O)N[C@@H](CN(C)C)c1cccc(C)c1 1875367707 GRXWOPLPSPVYPZ-ZDUSSCGKSA-N 232.327 1.900 0 50 BDAA C[C@@H]1CC[C@H](N2CCC[C@H](C(N)=O)C2)C1 4021106 ZZEINKPTFWVMPI-VWYCJHECSA-N 210.321 1.372 0 50 BDAA CCOC(=O)Cc1ccc(Cl)nn1 26459867 TZRXXSGPQOFJKS-UHFFFAOYSA-N 200.625 1.236 0 50 BDAA in-vitro Cc1cc(=O)[nH]c(NC2CCCCC2)n1 5956986 NNQUCVBLPQBNAO-UHFFFAOYSA-N 207.277 1.823 0 50 BDAA CC(=O)N1CCO[C@@H](Cc2ccccc2)C1 12385484 YKHJRGFYXNIMBN-ZDUSSCGKSA-N 219.284 1.476 0 50 BDAA CCOC(=O)c1n[nH]c2cnc(Cl)cc12 206027861 KXDILJJXOGNWNI-UHFFFAOYSA-N 225.635 1.788 0 50 BDAA OCCN1C[C@H](O)C[C@@H]1c1ccc(F)c(F)c1 225520935 TWYPRYRUPUGXBR-BXKDBHETSA-N 243.253 1.065 0 50 BDAA Cc1ccc(S(=O)(=O)N2CCOCC2)s1 2628632 DUUXJAQLXUDPLK-UHFFFAOYSA-N 247.341 1.077 0 50 BDAA Cn1ccn(Cc2cc(C3CC3)no2)c1=O 952880893 DSOAWTPMYZTDAO-UHFFFAOYSA-N 219.244 1.101 0 50 BDAA CCNc1ccnc(N2CCN3CCC[C@H]3C2)n1 248271090 VSUUWGXKIDEHSI-NSHDSACASA-N 247.346 1.193 0 50 BDAA CN(CC1CCC1)[C@@H]1CCC[C@H]1S(C)(=O)=O 252511400 GJULPFBKSSPPMM-VXGBXAGGSA-N 245.388 1.684 0 50 BDAA CCN1CCN([C@H]2CCSC2)CC1 22858748 GWDPZSFXNGXPTP-JTQLQIEISA-N 200.351 1.129 0 50 BDAA CN1CC[C@@H](N2CC=C(C(C)(C)C)CC2)C1=O 334191407 OLCBYPODRSLBMA-GFCCVEGCSA-N 236.359 1.895 0 50 BDAA COc1cc(N=c2cc[nH][nH]2)cc(OC)c1 2100540496 JSKSZTGZDUVMFJ-UHFFFAOYSA-N 219.244 1.592 0 50 BDAA S=C(c1nc2ccccc2[nH]1)N1CCOCC1 247872 WSTNDGPPTDUGNO-UHFFFAOYSA-N 247.323 1.571 0 50 BDAA C=CC(=O)N[C@H](C)c1cnc2n1CCCC2 2325887267 ZVRRVEGSVFIACH-SECBINFHSA-N 219.288 1.583 0 50 BDAA O=c1ccnc(NCc2ccccc2)[nH]1 138503 AOMUBKDFAOWHFU-UHFFFAOYSA-N 201.229 1.382 0 50 BDAA [O-][n+]1onc2c3c4c(n(O)c3ccc21)CCCC4 158349 IAQHHOVURYLXBB-UHFFFAOYSA-N 245.238 1.532 0 50 BDAA c1ccc2c(c1)nnn2CN1CCCC1 349517 URXUWDKSGHWDFQ-UHFFFAOYSA-N 202.261 1.485 0 50 BDAA CCc1ccc(N2C[C@@H](C(=O)NC)CC2=O)cc1 444071 OAIWJGHNYOAKDP-NSHDSACASA-N 246.310 1.348 0 50 BDAA C=COCCNC(=O)Nc1ccc(OC)cc1 2839781 VBJLIYRWRLXJGX-UHFFFAOYSA-N 236.271 1.977 0 50 BDAA CCOc1ccc(CNc2nnnn2C)cc1 4488503 GJZKSOQXZQURSE-UHFFFAOYSA-N 233.275 1.221 0 50 BDAA C[C@@H](C(=O)O)[C@H](C(=O)O)c1ccccc1 4797961 MLAWEKSPGNGPNZ-APPZFPTMSA-N 208.213 1.576 0 50 BDAA CCC(=O)Nc1cccc(O[C@@H]2CC(=O)N2)c1 412825505 NEBAGGOYJMWFDQ-GFCCVEGCSA-N 234.255 1.260 0 50 BDAA C[C@@H]1CN(C(=O)c2ccccc2)C[C@H]1C(=O)O 111249995 SDRMSQHJLURYIT-MWLCHTKSSA-N 233.267 1.479 0 50 BDAA Cc1nc(-c2nc[nH]n2)ccc1Br 113213896 DJWLQUUYOPIWAO-UHFFFAOYSA-N 239.076 1.938 0 50 BDAA CC(C)(C)OC(=O)N[C@H]1CC=CC[C@H]1CO 68134671 ZDQAKBPTCCHWIB-UWVGGRQHSA-N 227.304 1.838 0 50 BDAA in-vitro OCc1nc(-c2ccc(Cl)cc2)no1 3883429 SNHGRCYDLKXNSH-UHFFFAOYSA-N 210.620 1.882 0 50 BDAA in-vitro OCCCc1nncn1-c1ccc(Cl)cc1 67869039 PYRLZCLOAZMQOJ-UHFFFAOYSA-N 237.690 1.846 0 50 BDAA O=C(O)[C@@H]1C[C@H]1C(=O)Nc1cc(F)ccc1F 4105016 QTWGHTBKFVANGX-RNFRBKRXSA-N 241.193 1.624 0 50 BDAA CC(C)(C)OC(=O)N1CCC[C@@H]2NCC[C@H]21 71373416 JNZMRBKTBFPQJA-VHSXEESVSA-N 226.320 1.748 0 50 BDAA COCC(=O)N[C@@H]1CCCc2cc(OC)ccc21 72437650 XZKDGXGKILJYJQ-CYBMUJFWSA-N 249.310 1.835 0 50 BDAA CSC[C@H](C)C(=O)Nc1cn(C)nc1C 172770665 LHVHRDMALOXLHX-ZETCQYMHSA-N 227.333 1.666 0 50 BDAA Cc1ccc2ncn(CC[C@H](C)O)c(=O)c2c1 43136017 JIBRNGBXRKPFNB-JTQLQIEISA-N 232.283 1.476 0 50 BDAA CCN(CC)c1cc(-c2cccnc2)nc(N)n1 426677910 XWSXLLYVDYGBTC-UHFFFAOYSA-N 243.314 1.967 0 50 BDAA O[C@H]1C[C@@H]2[C@H]3[C@@H]4[C@@H]5[C@@H]6C=C[C@@H]5[C@]5([C@H](O)C[C@H]2[C@H]45)[C@]136 247735081 KCTVTMCORKVROT-STMZOPCGSA-N 242.318 1.042 0 50 BDAA O=C(NCC1CC(F)(F)C1)c1ccncn1 293769390 YGQHTZCNKDQJSA-UHFFFAOYSA-N 227.214 1.252 0 50 BDAA CCN1CCC[C@H]1CN1CCn2nc(C)cc2C1 252481342 CJJFPHFVEWCJBF-ZDUSSCGKSA-N 248.374 1.491 0 50 BDAA COc1cc(OC)c(F)c(NN)c1F 253496180 PZGHEJBFHWGQPB-UHFFFAOYSA-N 204.176 1.268 0 50 BDAA O=C(NCCC[C@@H]1CCCCO1)c1cn[nH]c1 184348219 YNBBVDRLUURXOV-NSHDSACASA-N 237.303 1.489 0 50 BDAA Cc1nc2c(C(=O)N3CCC3)cccc2o1 280946035 XBMZWZKJCUTFQN-UHFFFAOYSA-N 216.240 1.982 0 50 BDAA Cc1cc2c[nH]nc2cc1[C@@H]1NCCC[C@H]1CN 757212120 LZUFYKYGKBUOOE-IINYFYTJSA-N 244.342 1.871 0 50 BDAA CC[C@H](C(=O)O)N1CC[C@@H](OCCC(C)C)C1 239653735 BKYRCICHLLYERR-VXGBXAGGSA-N 243.347 1.987 0 50 BDAA CCOC(=O)[C@H](N)Cc1c[nH]c2ccccc12 53943847 DABYEOZXRSTEGL-LLVKDONJSA-N 232.283 1.601 0 50 BDAA in-vitro CCOC(=O)c1cnn2c(Cl)ccnc12 64034313 AAZUFGGEDDFFOB-UHFFFAOYSA-N 225.635 1.559 0 50 BDAA in-vitro O=C(O)c1cc(F)cnc1Br 71617263 ZTQQDQFYFNLILK-UHFFFAOYSA-N 219.997 1.681 0 50 BDAA in-vitro CNC[C@@H]1CCCN1C(=O)Cc1ccc(C)cc1 211625155 YZRFXMJLGRRODO-AWEZNQCLSA-N 246.354 1.748 0 50 BDAA COC(=O)c1cc(-c2ccccn2)on1 83161812 NWHVLEYEGZPCMN-UHFFFAOYSA-N 204.185 1.523 0 50 BDAA in-vitro CCc1nsc(N2CCc3[nH]ncc3C2)n1 271347551 SJBNLVONNOJGEJ-UHFFFAOYSA-N 235.316 1.386 0 50 BDAA Cc1nccc(NCC2(C(=O)O)CC2)n1 168598332 FODKBDOZCMCJGE-UHFFFAOYSA-N 207.233 1.062 0 50 BDAA CCCN1CCC[C@@H](C(=O)NOC(C)C)C1 904217689 KMIDIEARBFXSHP-LLVKDONJSA-N 228.336 1.565 0 50 BDAA C=CC(=O)N1CCO[C@H](c2cccc(F)c2)C1 791345676 AXPVNHPETQTRFI-LBPRGKRZSA-N 235.258 1.912 0 50 BDAA CCC(=O)NC[C@@]12CNC[C@@]1(C(F)(F)F)C2 1615546534 OWGIHOHGOBMSSE-BDAKNGLRSA-N 236.237 1.055 0 50 BDAA NC(=O)Nc1ccc(Br)cc1 394369 PFQUUCXMPUNRLA-UHFFFAOYSA-N 215.050 1.940 0 50 BDAA in-vitro C[C@@H]1C[C@@H]1C(=O)N[C@H]1CC[C@@H](C(=O)O)C1 230914214 XHPYETVGMMJXTR-HXFLIBJXSA-N 211.261 1.012 0 50 BDAA O=C(CCc1cccnc1)N[C@@H]1C=CCC1 855418442 BQRFOXCRKNPOPS-GFCCVEGCSA-N 216.284 1.849 0 50 BDAA CNCCN(C)C(=O)OCc1ccccc1 140659975 QTLVLLWKMZINAR-UHFFFAOYSA-N 222.288 1.474 0 50 BDAA COC(=O)[C@H]1C(=O)N(C(C)(C)C)c2ncccc21 149578808 BPGQKZWERCISMJ-SECBINFHSA-N 248.282 1.483 0 50 BDAA in-vitro O=C1[C@H]2CCCC[C@@H]2C(=O)N1Cc1ccccn1 18084805 MKRXBBHQRFPUOT-RYUDHWBXSA-N 244.294 1.757 0 50 BDAA CCOc1ccc2nc(NCCCO)[nH]c2c1 5924947 RIKFMEMXWSZGGR-UHFFFAOYSA-N 235.287 1.756 0 50 BDAA aggregator O=C(O)c1ccc(O)c(Br)c1 2566180 XMEQDAIDOBVHEK-UHFFFAOYSA-N 217.018 1.853 0 50 BDAA biogenic,in-vitro C=CC(=O)NCc1ccn(Cc2ccccc2)n1 389606614 ATMARSSXEJFIQG-UHFFFAOYSA-N 241.294 1.734 0 50 BDAA Cc1cc(C)c(C(=O)N2CC[C@@H]2C)c(O)n1 914158976 ZTFQSDYEEQNFHL-VIFPVBQESA-N 220.272 1.638 0 50 BDAA O=C(O)C[C@@H]1Cn2nc3ccccc3c2NC1=O 1857779785 KJOPWWLOPCFSDJ-SSDOTTSWSA-N 245.238 1.079 0 50 BDAA O[C@H]1CCC[C@@H]1Sc1nc2cncnc2[nH]1 1875282254 VBTBOTCWBJVVKO-YUMQZZPRSA-N 236.300 1.358 0 50 BDAA C=CC(=O)NCc1ccc2c(n1)CCCC2=O 1775999265 FSOSBXPWXHKGGD-UHFFFAOYSA-N 230.267 1.403 0 50 BDAA c1cncc(CCCN2CCN3CCC[C@@H]3C2)c1 252503711 VFXRRTOOAVTEKM-OAHLLOKOSA-N 245.370 1.794 0 50 BDAA C[C@H]1COC[C@@H](C)N1C(=O)[C@@H]1CCC[C@H](N)C1 262638490 QHPQFGRSHBFWIM-KXNHARMFSA-N 240.347 1.140 0 50 BDAA COC[C@H]1C[C@H](NC(=O)C[C@H]2CC[C@H]2OC)C1 2325804618 AEAQTMNRIYTEGF-DDHJBXDOSA-N 241.331 1.343 0 50 BDAA Nc1c(Cl)cc(S(N)(=O)=O)cc1Cl 1255236 DVZMRTJKNJKEGV-UHFFFAOYSA-N 241.099 1.223 0 50 BDAA in-vitro Cc1cc(-c2cnc(=N)[nH]c2)nc(C)c1C(=O)O 2356146854 XUCPPGRPYUVINL-UHFFFAOYSA-N 244.254 1.266 0 50 BDAA CCSc1nnc(-c2ccco2)n1N 2695879 SYXAOMLQYZYYRR-UHFFFAOYSA-N 210.262 1.364 0 50 BDAA N[C@@H](Cc1cc(F)c(F)cc1F)C(=O)O 4241915 SWJFYJHCOWRRLR-QMMMGPOBSA-N 219.162 1.058 0 50 BDAA Cc1cccc(O[C@@H](C)C(=O)N2CCOCC2)c1 4832706 HXDRCKJUIODVQU-LBPRGKRZSA-N 249.310 1.621 0 50 BDAA CC(=O)Cc1nc2ccccc2c(=O)o1 6666604 NQMQUBSLDQSAMM-UHFFFAOYSA-N 203.197 1.320 0 50 BDAA CC(C)(CO)N/C=C1\C(=O)Nc2ccccc21 100488911 UQSZNDZXQZALGL-YFHOEESVSA-N 232.283 1.340 0 50 BDAA COc1ccc(-c2c[nH]nc2C=O)cc1 8306590 DOQPYNJBZLWKHM-UHFFFAOYSA-N 202.213 1.898 0 50 BDAA C[C@@H]1C[C@@H]1c1nc(Cc2ccnn2C)no1 225596521 XFHKKMNSMUSLCK-APPZFPTMSA-N 218.260 1.517 0 50 BDAA Cc1ccoc1C(=O)N1[C@H]2CC[C@H]1[C@H](C(=O)O)C2 115136567 OVBPHXVUCBFWNC-AEJSXWLSSA-N 249.266 1.666 0 50 BDAA Clc1ccc(OCCN2CCCC2)nn1 26664371 RBSZNPMULLOCJL-UHFFFAOYSA-N 227.695 1.605 0 50 BDAA CCCN(C[C@H]1CCCO1)C(=O)c1ncc[nH]1 67678296 PPXIGHCOLMTTSI-SNVBAGLBSA-N 237.303 1.441 0 50 BDAA C=CC(=O)N1CCOc2ccc(OC)cc21 848979629 UMKGPCDBKXNVHB-UHFFFAOYSA-N 219.240 1.607 0 50 BDAA CC(C)(C)CCCNC(=O)C1(C(=O)O)CC1 119001275 RWAABAOORPEHGZ-UHFFFAOYSA-N 227.304 1.794 0 50 BDAA O=C(O)COc1ccc2c(c1)CCC2=O 144859193 OGBQAOUURGRJJI-UHFFFAOYSA-N 206.197 1.279 0 50 BDAA CCC1(CC)C(=O)N(C)C(=O)N(C)C1=S 190773 UULWPURXUZMZAY-UHFFFAOYSA-N 228.317 1.644 0 50 BDAA biogenic CCOC(=O)[C@H](C)[C@H](C)NC[C@H]1CC[C@H](C)O1 253392893 ZOLCUZCTGCRQPN-WHOHXGKFSA-N 243.347 1.731 0 50 BDAA CCOC(=O)c1cc(OC)c(OC)cc1OC 35101648 MJZVDUVEECRKEN-UHFFFAOYSA-N 240.255 1.889 0 50 BDAA CC(=O)N[C@@H](C(=O)O)c1cc(C)ccc1C 77331766 ZVTVZUHLTRIXTO-LLVKDONJSA-N 221.256 1.565 0 50 BDAA O=C(O)[C@@H]1CNc2cc(Cl)ccc2O1 75422856 ZVDAUGDLMLQGFD-QMMMGPOBSA-N 213.620 1.598 0 50 BDAA CNC(=O)Nc1ccc(F)c(C(C)=O)c1 335963336 ZUGVVLDEMSYUIJ-UHFFFAOYSA-N 210.208 1.780 0 50 BDAA C[C@H]1CSCCN1C(=O)[C@@H]1CC1(F)F 336205180 KNLOYHITRGKBLZ-BQBZGAKWSA-N 221.272 1.606 0 50 BDAA C[C@@H]1CCN(Cc2cncn2C)CC1(F)F 334852762 ZSBZIMGQUYOPGR-SECBINFHSA-N 229.274 1.897 0 50 BDAA Cc1cc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)no1 239235338 VUIUWTHYORELHD-OINDSLJFSA-N 246.266 1.519 0 50 BDAA CCOC(=O)c1cc2c([nH]c1=O)CC[C@@H](C)C2 96194575 AXCSTHNOKOJBMT-MRVPVSSYSA-N 235.283 1.676 0 50 BDAA O=C(Nn1cccn1)c1nc(C2CC2)co1 2325804842 XDKSIVKSNFKUAF-UHFFFAOYSA-N 218.216 1.132 0 50 BDAA FC(F)(F)Cn1ncc2c1CCNC2 2325712058 IWUVEPULNKBABV-UHFFFAOYSA-N 205.183 1.091 0 50 BDAA N=C(N)C[C@H](O)C(Cl)(Cl)Cl 96027412 KFEOXBAHPWBRRR-REOHCLBHSA-N 205.472 1.044 0 50 BDAA CCCCN1CCc2[nH]cnc2C12CCNCC2 253495371 AWYWTZFQZLSUEV-UHFFFAOYSA-N 248.374 1.647 0 50 BDAA CC1(C(N)=O)CCN(CC[C@H]2CCOC2)CC1 826828762 XDSKMGMUQGRVTH-NSHDSACASA-N 240.347 1.000 0 50 BDAA C=CC(=O)N[C@@H]1C[C@@H](OCC)[C@@]12CCCO2 1336703157 YBYBAMGXJBIBDO-CKYFFXLPSA-N 225.288 1.015 0 50 BDAA COC(=O)c1cc(-c2cccnc2)on1 83161779 IJYBKCVFGWEEKG-UHFFFAOYSA-N 204.185 1.523 0 50 BDAA in-vitro CC[C@H](C)[C@@H]1NC(=O)N(Cc2cccnc2)C1=O 272280999 TUPQCNYWVOHQSQ-ONGXEEELSA-N 247.298 1.548 0 50 BDAA COc1ccc(N[C@H]2CCN(C)C[C@@H]2C)cn1 170604066 HNWIKAZDULCWRD-JQWIXIFHSA-N 235.331 1.842 0 50 BDAA C[C@@H]1NC(=O)N(CCc2ccccc2)C(=O)[C@H]1C 1615548068 LFCLMUNIQIMFDG-QWRGUYRKSA-N 246.310 1.806 0 50 BDAA NC(=O)c1ccc(NC(=O)c2cccnc2)cc1 116431 ATDJVSAYGVZVBS-UHFFFAOYSA-N 241.250 1.433 0 50 BDAA O[C@@H]1CN(Cc2cc(C3CC3)on2)C[C@H]1F 1506431506 NCLJMLLRTTZONS-NXEZZACHSA-N 226.251 1.067 0 50 BDAA CC(C)(C)OC(=O)N1CC2(CC(=O)CCO2)C1 307562437 LBQTUNDLJVQSOS-UHFFFAOYSA-N 241.287 1.355 0 50 BDAA C[C@H]1C[C@@H](O)CN1C(=O)CC(C)(F)F 307706108 WVAQCQOJISCOBP-NKWVEPMBSA-N 207.220 1.013 0 50 BDAA CCOC(=O)[C@@H]1CNC[C@@]1(C)C(F)(F)F 233705815 LXMUXFOWYQCLLQ-POYBYMJQSA-N 225.210 1.338 0 50 BDAA C[C@H]1C[C@H]1C(=O)NCC1(C(=O)O)CCC1 132394730 RQDOJANUUGKGOR-JGVFFNPUSA-N 211.261 1.014 0 50 BDAA COC(=O)CNc1ccc(C(=O)OC)cc1 21003635 KVMNBFJZVNPCDU-UHFFFAOYSA-N 223.228 1.058 0 50 BDAA in-vitro CCc1nsc(N2CC(COC)C2)n1 585092307 OMNRZWXYUZHPTD-UHFFFAOYSA-N 213.306 1.183 0 50 BDAA COC(=O)c1cc(Br)cc(N)c1O 34624329 OLJRJOTYBRIVQN-UHFFFAOYSA-N 246.060 1.524 0 50 BDAA in-vitro CC(C)=CCN1CCC2(CC[C@@H](CN)O2)CC1 1800414535 SHUSIQXODZKCSS-ZDUSSCGKSA-N 238.375 1.925 0 50 BDAA NS(=O)(=O)CC12CC3CC(CC(C3)C1)C2 156202481 HYZWXIBOICRLGM-UHFFFAOYSA-N 229.345 1.491 0 50 BDAA N[C@@H]1CCCCCC[C@H]1C(=O)NC1CC1 150688111 AEUXIDISODZGBX-GHMZBOCLSA-N 210.321 1.563 0 50 BDAA CC(C)c1oncc1NC(=O)[C@H](C)n1cncn1 1262639309 ZCIXYRABYAOPMM-QMMMGPOBSA-N 249.274 1.589 0 50 BDAA C=CC(=O)N1CCC(CC(C)C)(C(=O)O)CC1 1857786804 BRRHYPWHJFQKRU-UHFFFAOYSA-N 239.315 1.912 0 50 BDAA C=CC(=O)N[C@H]1CCC(=O)N(c2ccccc2)C1 1875375595 FNIAZXAAPSBUHA-NSHDSACASA-N 244.294 1.484 0 50 BDAA CC[C@H](O)CN1C(=O)C[C@@](C)(CC(C)C)C1=O 156853071 LQRHWZILVBKDAZ-GXFFZTMASA-N 241.331 1.569 0 50 BDAA CCc1cc(NS(=O)(=O)N(C)C)ccc1F 350515952 PDSTUGQVUYPSFK-UHFFFAOYSA-N 246.307 1.606 0 50 BDAA CC1(C)[C@H](C(F)(F)F)CCN1CC(N)=O 308829257 SMVLKJUESOMQFL-ZCFIWIBFSA-N 224.226 1.135 0 50 BDAA COC[C@H]1CN(Cc2cccc(C)n2)CCO1 357825686 DSOLTEADLUBHNC-CYBMUJFWSA-N 236.315 1.237 0 50 BDAA Cc1occc1C(=O)NC[C@H]1CCCO1 1200144 CJXLBTUPCVWDSY-SECBINFHSA-N 209.245 1.497 0 50 BDAA COC1(OC)CCCCC1(OC)OC 2569762 ZGERRGRQKXRTKD-UHFFFAOYSA-N 204.266 1.539 0 50 BDAA NC[C@H](O)COc1cccc2ccccc12 2583798 ZFMCITCRZXLMDJ-NSHDSACASA-N 217.268 1.538 0 50 BDAA world Cc1sc(C=O)cc1Cn1cncn1 4343222 VROSWDHOLSDPBB-UHFFFAOYSA-N 207.258 1.509 0 50 BDAA COCCNC(=O)N1CCCC[C@@H]1C 9875673 KEKONLBIASUBDJ-VIFPVBQESA-N 200.282 1.217 0 50 BDAA CN(C[C@@H]1CCOC1)C(=O)CCc1ccncc1 177296503 ZPRVWTYDRLZNBK-ZDUSSCGKSA-N 248.326 1.509 0 50 BDAA CCSCCN1CCC=C(CNC(C)=O)C1 65396124 IJOQQRRYDADQBF-UHFFFAOYSA-N 242.388 1.508 0 50 BDAA CC(C)(C)OC(=O)N1CCC(OCCO)CC1 79390484 WDPSCDHRZOGOEU-UHFFFAOYSA-N 245.319 1.395 0 50 BDAA COc1ccc(-c2cnc(N)nc2)cn1 67774150 YMQNFRDKDIKPKK-UHFFFAOYSA-N 202.217 1.129 0 50 BDAA O=NN1CCN(C(=O)c2ccccc2)CC1 4099470 VOVYCOIAWXNXAX-UHFFFAOYSA-N 219.244 1.126 0 50 BDAA O=C(O)c1nn2c(c1Br)CCC2 211094788 LHUULALZSVGSSJ-UHFFFAOYSA-N 231.049 1.290 0 50 BDAA CC(C)(C)c1cc(CN2CC[C@@H]3CNC[C@@H]32)[nH]n1 219745209 OJOSUXLKLNKEAE-PWSUYJOCSA-N 248.374 1.501 0 50 BDAA O=Cc1c(O)c2cc(F)ccc2oc1=O 43162858 MXCVMHDFWKBBIX-UHFFFAOYSA-N 208.144 1.450 0 50 BDAA CC(C)(C)OC(=O)N[C@@H]1C[C@H]2CC[C@@H]1N2 238117058 SENOIERVHIUDCX-HRDYMLBCSA-N 212.293 1.404 0 50 BDAA COC(=O)C1CC(NC(=O)OC(C)(C)C)C1 95630127 LJEVCFPGOOEUKG-UHFFFAOYSA-N 229.276 1.463 0 50 BDAA c1ccc(CN2CCOC23COC3)cc1 238007189 OCGYDONVZHYWHD-UHFFFAOYSA-N 205.257 1.245 0 50 BDAA Cc1cccnc1CCNC(=O)C(C)C 295934390 HEQHQPWBXNFVLB-UHFFFAOYSA-N 206.289 1.705 0 50 BDAA C[C@@H]1COCCN1C(=O)C1[C@@H]2CCCC[C@@H]12 342955681 UIGOGFXXUORZIS-GMTAPVOTSA-N 223.316 1.670 0 50 BDAA O=C(O)CN1CC[C@H](c2ccccc2)NC1=O 258183446 ZRTDMRNGVBHDRV-SNVBAGLBSA-N 234.255 1.228 0 50 BDAA Cc1nc2c(C(=O)N(C)[C@H](C)CO)cccc2o1 285827379 YLBGZWTUQHOWDE-MRVPVSSYSA-N 248.282 1.589 0 50 BDAA Cc1nc(O)c2c(n1)CN([C@H](C)C1CCC1)C2 670454617 CNDJAEWZCUMDIV-MRVPVSSYSA-N 233.315 1.995 0 50 BDAA O=C(/C=C/c1ccccc1F)N1CCCNCC1 390823352 ZWRDQMCWZKBABS-VOTSOKGWSA-N 248.301 1.661 0 50 BDAA CCc1nn(C)cc1CN1CCC[C@@H](C(C)=O)C1 1616040741 WHEBMCNOKBZRRK-GFCCVEGCSA-N 249.358 1.784 0 50 BDAA C[C@@]1(C(=O)NCc2ccco2)CC12CCNCC2 1857705693 RBGGYFVEYDTUJN-ZDUSSCGKSA-N 248.326 1.676 0 50 BDAA CSC[C@](C)(O)CNC[C@H]1CCSC1 225610805 AAUYLQJLSFCXAE-NXEZZACHSA-N 235.418 1.443 0 50 BDAA COC(=O)[C@H](C)NC(=O)c1cccc(C)c1 477213 LEBSCEMDKLYKTO-VIFPVBQESA-N 221.256 1.286 0 50 BDAA Cc1cc(C)c2ccc(NN)nc2c1O 1233327 YMOPKPJDBNRMRC-UHFFFAOYSA-N 203.245 1.843 0 50 BDAA biogenic,in-vitro CCN(C1CC(C)(C)C1)S(=O)(=O)C1CC1 334881682 KVPRZHWGZSASMD-UHFFFAOYSA-N 231.361 1.989 0 50 BDAA NC[C@H]1CCCN1C(=O)OCc1ccccc1 12648915 NQGRCKNDDGCZPV-GFCCVEGCSA-N 234.299 1.746 0 50 BDAA in-vitro Cn1nc(C(=O)OC(C)(C)C)cc1C(=O)O 584879904 PJSBWXFIGQPWFU-UHFFFAOYSA-N 226.232 1.074 0 50 BDAA in-vitro CCO[P@@](C)(=O)CN1CCC[C@H]1C(=O)OC 5564877 UUYDLJWVHSYLDB-XXFAHNHDSA-N 249.247 1.526 0 50 BDAA C[C@@H]1CCCC[C@@H]1N1CNC(=S)NC1 14608224 DAOIUOGPJFGLRR-BDAKNGLRSA-N 213.350 1.260 0 50 BDAA C[C@@H]1C[C@H](NC(=O)[C@H](N)c2ccccc2)CCO1 235438006 IHHPHBUDZBWBPH-RAIGVLPGSA-N 248.326 1.370 0 50 BDAA Cc1ccc(S(=O)(=O)NC(C)(C)C)cc1N 11737019 HTMQUHOLQCXNEL-UHFFFAOYSA-N 242.344 1.654 0 50 BDAA in-vitro C=CC(=O)N1C[C@@H](NC(C)=O)Cc2ccccc21 1875366641 GEOGLHITJLYWLJ-LBPRGKRZSA-N 244.294 1.266 0 50 BDAA O=C(O)[C@H]1CC[C@@H](NC(=O)[C@@H]2C[C@@H]3CC[C@@H]32)C1 1875312856 CUMVWXGVUQFQMW-QUARPLMYSA-N 237.299 1.402 0 50 BDAA Nc1cccc(CN2CCC(CO)CC2)c1 36882932 SQCGHKYCWVXBPL-UHFFFAOYSA-N 220.316 1.473 0 50 BDAA in-vitro C[C@]1(C(=O)O)CCN(C(=O)[C@H]2C[C@H]2C2CC2)C1 329201923 CCHXZLYGIXMYLU-KWBADKCTSA-N 237.299 1.356 0 50 BDAA COC(=O)c1noc(-c2ccc(C)cc2)n1 1397933 QRHSICZFFVWIJU-UHFFFAOYSA-N 218.212 1.832 0 50 BDAA CC(=O)Nc1ccc(CCC(=O)O)cc1 1661430 MIXBJTZAUYXHMZ-UHFFFAOYSA-N 207.229 1.662 0 50 BDAA CCOC(=O)[C@@]1(c2ccccc2)CCCNC1=O 1735917 YMBBAZTUKIDXBV-CQSZACIVSA-N 247.294 1.398 0 50 BDAA CC(C)(C)OC(=O)N1CCN(C(=O)O)CC1 2583127 PNIHOTDSIJXUMR-UHFFFAOYSA-N 230.264 1.217 0 50 BDAA CCOC(=O)c1cnc(-c2ccccc2)nc1N 3880689 QLSMRFDUKLEGJW-UHFFFAOYSA-N 243.266 1.903 0 50 BDAA C[C@H]1CCO[C@@]2(O1)C(=O)Nc1ccccc12 4125505 CABHZQQZJZDWNZ-UFBFGSQYSA-N 219.240 1.617 0 50 BDAA C[C@@H](O)CNC(=O)C12CC3CC(CC(C3)C1)C2 4126195 DLGQXFTYNRGCOX-GVDDXCRBSA-N 237.343 1.700 0 50 BDAA Nc1ncn(C23CC4CC(CC(C4)C2)C3)n1 4991812 YMUZHJQHCKDJGP-UHFFFAOYSA-N 218.304 1.786 0 50 BDAA COc1cc2c(cc1C(=O)O)OCCCO2 113929239 WFFLVKPVQNJBMT-UHFFFAOYSA-N 224.212 1.555 0 50 BDAA O[C@H]1CCCN(C2Cc3ccccc3C2)C1 23282327 HBTFDMIGXUNMLN-AWEZNQCLSA-N 217.312 1.611 0 50 BDAA CNc1nc(Cl)nc(NC(C)(C)C)n1 184551 OFWPFMDXRGTHFT-UHFFFAOYSA-N 215.688 1.777 0 50 BDAA biogenic COC(=O)c1cc(C)sc1NC(C)=O 481840 XKZIMVVOZHFEIW-UHFFFAOYSA-N 213.258 1.802 0 50 BDAA C[C@@]1(O)NC(=O)O[C@]1(C)CCc1ccccc1 1421474 SSVGCPJHIGGIFS-OLZOCXBDSA-N 235.283 1.826 0 50 BDAA C[C@H]1CNCC[C@@H]1CNC(=O)OC(C)(C)C 129789884 ALMDMKAJRBAOCD-VHSXEESVSA-N 228.336 1.757 0 50 BDAA Cc1c(CNc2ncc(F)cn2)cnn1C 230145500 UARHLMICWGMZRW-UHFFFAOYSA-N 221.239 1.270 0 50 BDAA O=C(Nc1cncc(F)c1)[C@@H]1CCSC1 336038329 DZZRJDWQOHHFRP-SSDOTTSWSA-N 226.276 1.912 0 50 BDAA O=C(Cc1cc(F)cc(F)c1)N[C@H]1CCOC1 215164399 MBDGUEGTBLDRLN-NSHDSACASA-N 241.237 1.412 0 50 BDAA Cc1nccn1-c1nc(Br)nn1C 216628607 PINMQVAVVTWVIH-UHFFFAOYSA-N 242.080 1.072 0 50 BDAA N[C@@H](C(=O)NC[C@@H]1C[C@H]1C1CCC1)C1CCC1 333372419 FVHUQJATJRWJPB-RWMBFGLXSA-N 236.359 1.666 0 50 BDAA CCc1nnc(CN(CC)Cc2cnc(C)[nH]2)o1 215171944 NPMLCBGOYVOBMI-UHFFFAOYSA-N 249.318 1.686 0 50 BDAA Cc1cc(C(F)(F)F)nc(-n2ccnc2)n1 334801067 UXROFQCEIJLGBT-UHFFFAOYSA-N 228.177 1.990 0 50 BDAA C=CC(=O)N[C@H]1CCCO[C@H]1CC(C)C 1353216027 QQCIGDYHTAGSSS-QWRGUYRKSA-N 211.305 1.882 0 50 BDAA CC1(C)CCC[C@@H]1NC(=O)c1cnn[nH]1 86831847 ZHKJITCRBFWCDX-QMMMGPOBSA-N 208.265 1.113 0 50 BDAA CSCCCOc1cnnc2ccnn12 1775993889 NKLSHHYZXGBACR-UHFFFAOYSA-N 224.289 1.256 0 50 BDAA C[C@H]1C[C@H]1C(=O)NC(C)(C)/C=C/C(=O)O 1775998477 DXEYIPIMKVAVGU-ODAVYXMRSA-N 211.261 1.178 0 50 BDAA CCCN1CCC[C@H](C(=O)NOC(C)C)C1 904217690 KMIDIEARBFXSHP-NSHDSACASA-N 228.336 1.565 0 50 BDAA COCC(=O)N1CC[C@H]1c1cccc(OC)c1 1857683610 KFAYPUHONZSWEH-LBPRGKRZSA-N 235.283 1.615 0 50 BDAA N[C@H](Cc1ccc(OC(F)(F)F)cc1)C(=O)O 4727958 YZXUCQCJZKJMIR-MRVPVSSYSA-N 249.188 1.540 0 50 BDAA in-vitro CCOC(=O)c1c(Cl)c(C)nn1C 5952999 SQOGOQOITFUZNT-UHFFFAOYSA-N 202.641 1.559 0 50 BDAA in-vitro CCN(CC)Cc1cncnc1C(=O)O 5471083 BUVQYSANZMMZQL-UHFFFAOYSA-N 209.249 1.017 0 50 BDAA Cc1noc(C)c1C(=O)N1CCCN(C)CC1 6725775 PSOUWTVLZKPEQY-UHFFFAOYSA-N 237.303 1.069 0 50 BDAA Cc1cc(=O)n2nc(-c3ccccc3)nc2[nH]1 18219883 ZFIWVMRTVDUFAQ-UHFFFAOYSA-N 226.239 1.393 0 50 BDAA N[C@@H]1CCCN(C(=O)c2cccs2)C1 19093079 RVHUZQWAQLXOEQ-MRVPVSSYSA-N 210.302 1.311 0 50 BDAA Cc1nc2n(n1)[C@@H](c1ccco1)C=C(C(=O)O)N2 19962527 ZWIZRQWXHDAFCB-MRVPVSSYSA-N 246.226 1.163 0 50 BDAA Nc1cccc(S(=O)(=O)c2cccc(N)c2)c1 154581 LJGHYPLBDBRCRZ-UHFFFAOYSA-N 248.307 1.684 0 50 BDAA biogenic,in-vitro C[C@H]1CN(c2ccccn2)C[C@@H]1C(=O)O 238856658 WTEVYHJJJIALPA-IUCAKERBSA-N 206.245 1.239 0 50 BDAA COc1cc(C=CC(=O)O)ccc1OC(C)=O 1857790627 IHKNVZISLLDMOR-UHFFFAOYSA-N 236.223 1.718 0 50 BDAA CN(C[C@@H]1CCCO1)c1cc(C2CC2)[nH]n1 1875272441 KJULMUCRXYNVOZ-JTQLQIEISA-N 221.304 1.902 0 50 BDAA O=C(O)[C@H]1[C@H]2CC[C@@]1(c1nccs1)C2 1772794922 KDBRBFSRYHYODS-NYNCVSEMSA-N 209.270 1.895 0 50 BDAA CCCCNC(=O)N1CC[C@@H](c2cc[nH]n2)C1 1775987628 KKQMYSHQRFFJDW-SNVBAGLBSA-N 236.319 1.709 0 50 BDAA CN=c1cc(-c2noc(C3CC3)n2)cc[nH]1 2325774480 LVBIVSSCLRUUIE-UHFFFAOYSA-N 216.244 1.473 0 50 BDAA Cc1noc(C(C)(C)CNC(=O)N2CCC2)n1 2325798476 UYBORHAFPNVVNB-UHFFFAOYSA-N 238.291 1.071 0 50 BDAA CNC(=O)N(CC(F)(F)F)c1ccccn1 2325884076 FLSAIMRFLWHIRK-UHFFFAOYSA-N 233.193 1.790 0 50 BDAA C[C@@]1(C(=O)NCc2cccc(O)c2)C[C@H]1F 335652423 BHOUYRAPGFUUSE-ZYHUDNBSSA-N 223.247 1.757 0 50 BDAA C[C@]12N=NC[C@H]1C(=O)N(c1ccc(F)cc1)C2=O 4721417 FTIHABPNVOCFAM-CABZTGNLSA-N 247.229 1.540 0 50 BDAA COc1cc(N)c(Cl)cc1C(=O)O 36685 RVEATKYEARPWRE-UHFFFAOYSA-N 201.609 1.629 0 50 BDAA biogenic,in-vitro Nc1nc(-c2ccco2)nn1C(=O)c1ccco1 350108 KYMJHRQMIKFICH-UHFFFAOYSA-N 244.210 1.402 0 50 BDAA CCOc1ccccc1CNC(C)(C)CO 572537 PBKIOPGQOJUVBL-UHFFFAOYSA-N 223.316 1.946 0 50 BDAA CN(C)Cc1ccc(-c2cn[nH]c2)c(CO)c1 2356135394 BXKBTDPSWZMION-UHFFFAOYSA-N 231.299 1.631 0 50 BDAA COCCN[C@H]1CCc2ccccc2C1 2499341 KCZWUGOVLFXUDH-ZDUSSCGKSA-N 205.301 1.780 0 50 BDAA Cn1[nH]c(-c2cnc3ccc(F)cc3c2)nc1=O 2356167611 VKKYTIOXARMLCL-UHFFFAOYSA-N 244.229 1.463 0 50 BDAA CNCCCOc1ccc(C)cc1OC 2845208 GZEHHQAEVCUZMA-UHFFFAOYSA-N 209.289 1.992 0 50 BDAA Nn1c(S)nnc1SCc1ccccc1 3426878 VPHOMTOFHSOLHW-UHFFFAOYSA-N 238.341 1.573 0 50 BDAA COCCNC(=O)[C@@H](C)Oc1ccc(F)cc1 50079967 SMPJSUFCOYOWOA-SECBINFHSA-N 241.262 1.356 0 50 BDAA c1ccc2c(c1)CC(N1CCOCC1)C2 23282292 SEPNVQUAJQEYCQ-UHFFFAOYSA-N 203.285 1.486 0 50 BDAA c1ccc2ncc(Cn3cnnc3)cc2c1 65394732 FJFSAZYLFAVVEL-UHFFFAOYSA-N 210.240 1.875 0 50 BDAA Cc1ccc(S(=O)(=O)O)c(C)c1C 39594430 XNJVIJQATFJERB-UHFFFAOYSA-N 200.259 1.859 0 50 BDAA C[C@H]1CN(c2ccc(N)cn2)C[C@@H](C)O1 11568736 VLPBNQMPKNGOJC-DTORHVGOSA-N 207.277 1.277 0 50 BDAA NC(=S)NNc1ccccc1Cl 3883267 FBZHHNIYVSQVLR-UHFFFAOYSA-N 201.682 1.500 0 50 BDAA in-vitro NC(=O)[C@@H](c1ccccc1)[C@@H]1CCCCN1 5934225 LJLMNWPXAYKPGV-RYUDHWBXSA-N 218.300 1.398 0 50 BDAA biogenic,in-vitro O=C(O)[C@@H]1CCCN1C(=O)/C=C/c1ccccn1 238077411 RLAWBKSLEZFRGO-MLRMMBSGSA-N 246.266 1.170 0 50 BDAA Cc1cc(CN2CCC[C@H]2CF)n(C)n1 334935005 BLLYYCTYPJTSAE-JTQLQIEISA-N 211.284 1.662 0 50 BDAA COC(=O)c1nc(C(F)(F)F)cnc1Cl 238343620 WOVZSXRDFGXOMS-UHFFFAOYSA-N 240.568 1.935 0 50 BDAA Cc1cccnc1C[C@H](C)Nc1ncncn1 220274406 ZAKKZEICEGZDED-JTQLQIEISA-N 229.287 1.618 0 50 BDAA COC[C@]1(CN)OCCc2ccccc21 225508143 RBXCTWVBGCETGV-LBPRGKRZSA-N 207.273 1.060 0 50 BDAA CC(=O)Nc1cc(Cl)nnc1Cl 45069202 MXSSLZQKPIFINM-UHFFFAOYSA-N 206.032 1.742 0 50 BDAA COCc1noc([C@H](C)N2CCCCC2)n1 130033603 BSSPETIZUBUYGG-VIFPVBQESA-N 225.292 1.763 0 50 BDAA CC(=O)CC[C@@H](NC(=O)OC(C)(C)C)C(=O)O 133977532 QHVGCJNRQYFZQM-MRVPVSSYSA-N 245.275 1.334 0 50 BDAA N=c1nc2[nH][nH]cc-2c(/C=C/c2ccccc2)n1 426399121 YZXBYPJSJYNLAZ-VOTSOKGWSA-N 237.266 1.887 0 50 BDAA C[C@H](CC(C)(C)O)NC(=O)c1cccnc1 297191717 LUMJKXINYGCWKI-SECBINFHSA-N 222.288 1.361 0 50 BDAA COC(=O)[C@@H]1COC[C@H]1N[C@H](C)c1ccccc1 575631095 VYWULYQHYAJIJY-RAIGVLPGSA-N 249.310 1.525 0 50 BDAA C[C@@H](NC(=O)c1cc(N)n[nH]1)C1=CCCCC1 820723350 FGEHHUZWIUJWJV-MRVPVSSYSA-N 234.303 1.611 0 50 BDAA Cc1nnc(CN2CCc3nocc3C2)s1 670450922 NBYMMAWYPUALAF-UHFFFAOYSA-N 236.300 1.393 0 50 BDAA CN[C@H](CO)c1cccc(-c2cn[nH]c2)c1 1348447716 SEFACMRVWNDBTC-GFCCVEGCSA-N 217.272 1.330 0 50 BDAA CCN1CCN(c2ncccc2Cl)CC1 65337563 PQNPCCOIXGMFSP-UHFFFAOYSA-N 225.723 1.877 0 50 BDAA in-vitro C[C@@H]1OCCC[C@@H]1C(=O)N(C)c1ccn(C)n1 277124206 VUGVTFKFCVHPMZ-UWVGGRQHSA-N 237.303 1.198 0 50 BDAA FC1(F)C[C@@H]1OCCOc1ccnnc1 664066052 HDPKKUDXTLZZDW-QMMMGPOBSA-N 216.187 1.280 0 50 BDAA C=CC(=O)NCc1c(C)nn(CC)c1C 1356509417 QGQJXXYJXDDZGI-UHFFFAOYSA-N 207.277 1.322 0 50 BDAA CC(=O)N/C(=C/c1ccc(Cl)cc1)C(=O)O 108514 SWUMDDFBFZVMFJ-UXBLZVDNSA-N 239.658 1.902 0 50 BDAA CC[C@H]1C[C@@H](O)CC2(CCN(CC)CC2)O1 1857710861 UJSCMMMDRGWROL-NEPJUHHUSA-N 227.348 1.791 0 50 BDAA CCCN1C[C@@H](N=c2cc[nH]cc2F)CC1=O 1529168640 JGCCMQPDRHUCNI-VIFPVBQESA-N 237.278 1.065 0 50 BDAA CCOc1ccccc1NC(=O)CC(=O)O 10300776 LYFXACMWURMVPX-UHFFFAOYSA-N 223.228 1.499 0 50 BDAA in-vitro CCOC(=O)c1cnc2ccn(C)c2c1 261185003 LEIJRKJDDNAJHV-UHFFFAOYSA-N 204.229 1.750 0 50 BDAA Cc1ccc[n+](-n2c(C)cc(=O)cc2C)c1 5418199 TTZAJWKWDHRMSX-UHFFFAOYSA-N 215.276 1.372 0 50 BDAA O=C(Cc1ccc(F)cc1)NC1=NCCS1 16604019 UWMSHTCNHFUUJF-UHFFFAOYSA-N 238.287 1.587 0 50 BDAA COc1ccc(OC)c(C(=O)CCC(=O)O)c1 396787 HSFBDVDTGCGJBZ-UHFFFAOYSA-N 238.239 1.751 0 50 BDAA in-vitro Fc1cncc(I)c1 14400906 MMJSSIRVEYQWMU-UHFFFAOYSA-N 222.988 1.825 0 50 BDAA in-vitro CO[C@@H]1C[C@@H]2CC[C@H](C1)N2Cc1n[nH]c(C)n1 824500059 HGIOMHRXBSIENC-URLYPYJESA-N 236.319 1.255 0 50 BDAA O=C(O)[C@]1(n2ccnn2)CCCC(F)(F)CC1 1875280792 ZBUXBDBJDGOINM-VIFPVBQESA-N 245.229 1.657 0 50 BDAA Cc1nc(CN[C@@H]2CO[C@H]3CCCC[C@H]23)no1 1875340966 AQHUBTPUHCOMPI-MXWKQRLJSA-N 237.303 1.425 0 50 BDAA CC(=O)NCCNc1cc(C(C)C)nc(C)n1 65398557 FLMLIOZWDMAYGK-UHFFFAOYSA-N 236.319 1.456 0 50 BDAA CCn1ncc2c(C(=O)N3CCC3)cc(C)nc21 2325796243 COTKQQDQGWBMRZ-UHFFFAOYSA-N 244.298 1.606 0 50 BDAA C[C@H]1CN(Cc2nc(O)n[nH]2)c2cccnc21 2325803911 JOPFOTQKOZQCFX-ZETCQYMHSA-N 231.259 1.029 0 50 BDAA COC(=O)N1C[C@H](c2ccccc2)CC1=O 209261 XILWLZAQQFDBMU-SNVBAGLBSA-N 219.240 1.769 0 50 BDAA O=C(NC(=S)NCc1ccccc1)C1CC1 358916 RBJNTGDVYPIARP-UHFFFAOYSA-N 234.324 1.587 0 50 BDAA CC[C@@H](CO)NC(=O)Nc1ccccc1C 406287 DQWJUZSLTYBMGX-JTQLQIEISA-N 222.288 1.887 0 50 BDAA CCNC(=S)c1n[nH]c(=O)c2ccccc12 407673 YZNSKYADTXSEBN-UHFFFAOYSA-N 233.296 1.208 0 50 BDAA O=C(O)COc1c(F)c(F)c(F)c(F)c1F 1627122 SMXPFEBIAASLOR-UHFFFAOYSA-N 242.099 1.846 0 50 BDAA CCS(=O)(=O)NCCc1ccc(OC)cc1 2750189 NFHYYDCMEQIAJS-UHFFFAOYSA-N 243.328 1.177 0 50 BDAA O=C(COc1cccc2ccccc12)NCCO 2820699 UYVLCLKOMIGKJH-UHFFFAOYSA-N 245.278 1.327 0 50 BDAA COC(=O)c1sc2nc(C)[nH]c(=O)c2c1C 3315928 ISTGAOWVGNDLHJ-UHFFFAOYSA-N 238.268 1.388 0 50 BDAA O=S(=O)(c1ccc(Cl)nc1)N1CCCC1 3317473 HBZKJCDPAUHBFB-UHFFFAOYSA-N 246.719 1.520 0 50 BDAA CN(c1ccccc1)[C@@H]1CCN(C(N)=O)C1 3621142 SUQQLZPSVUGFFH-LLVKDONJSA-N 219.288 1.276 0 50 BDAA N=C(N)N1CCN(c2ccc(Cl)cc2)CC1 3631917 HYVSDWLVUBTZRD-UHFFFAOYSA-N 238.722 1.355 0 50 BDAA in-vitro CCN(CC)CC(=O)Nc1ccc(OC)cc1 3683384 BPSOWZDYRZLSLU-UHFFFAOYSA-N 236.315 1.976 0 50 BDAA CS(=O)(=O)NCCC1=CCCCC1 3957535 XYVBRYYVZLGPMT-UHFFFAOYSA-N 203.307 1.426 0 50 BDAA CCCC[S@@](=O)C[C@@H](O)COC(C)C 4947652 WMNKPFNAZYRCAB-HZMBPMFUSA-N 222.350 1.321 0 50 BDAA CN1C(=O)NC(=O)[C@]1(C)Cc1ccccc1 6415538 RAEVRFLADVDMQQ-LBPRGKRZSA-N 218.256 1.169 0 50 BDAA CNc1c(C(=O)O)sc2nccnc12 116879144 WNBDDKULTLGXJX-UHFFFAOYSA-N 209.230 1.431 0 50 BDAA Cc1ccc(NC(=O)CNC(=O)C(C)C)cc1 65365407 XAIUKBMICZAWGC-UHFFFAOYSA-N 234.299 1.706 0 50 BDAA COC(=O)c1ccc(N2CCC(CO)CC2)cc1 8729995 ZIIVWFQRLJHUNJ-UHFFFAOYSA-N 249.310 1.682 0 50 BDAA CC(C)CN1C[C@H](c2nc(C3CC3)n[nH]2)CC1=O 65386220 GBMBOHSGAFUXAV-SNVBAGLBSA-N 248.330 1.654 0 50 BDAA O=C1CCN(CCc2ccccc2)CC1 119408 YDJXNYNKKXZBMP-UHFFFAOYSA-N 203.285 1.894 0 50 BDAA biogenic,in-vitro CC(C)(O)[C@H]1CCN(C(=O)c2cc[nH]c2)C1 219908470 PULWSHHBGXBXIQ-JTQLQIEISA-N 222.288 1.248 0 50 BDAA C[C@@H]1CN(C(=O)C(C)(C)C)C[C@H]1C(=N)O 336245027 PLDCANOSHJPWLR-HTQZYQBOSA-N 212.293 1.662 0 50 BDAA N[C@@H]1CCC[C@@H]1C(=O)N[C@H]1CCCc2c[nH]nc21 366331782 WWFRHFKVDYIQGM-AXFHLTTASA-N 248.330 1.031 0 50 BDAA Cc1nn(C)c2ncnc(N[C@H](CO)C(C)C)c12 72424553 HRXSMUGZOSIOGS-SECBINFHSA-N 249.318 1.101 0 50 BDAA CN(C)C1CN(C(=O)[C@@H]2CCC[C@H](F)C2)C1 335537699 AEQQPWJFPJRELC-ZJUUUORDSA-N 228.311 1.287 0 50 BDAA CCc1ccc2ncn(CCCN)c(=O)c2c1 43119831 MZAGDWRMMQDWQZ-UHFFFAOYSA-N 231.299 1.308 0 50 BDAA Cc1nc(-n2cnnc2)ccc1-c1cncnc1 426642914 OSXOANZDIPDJGD-UHFFFAOYSA-N 238.254 1.428 0 50 BDAA COC[C@H]1CCC[C@H]1NC(=O)Cc1cccnc1 223257283 UAPUDXJZELGURX-CHWSQXEVSA-N 248.326 1.555 0 50 BDAA CC(C)(C)O[C@H]1C[C@@H]1S(=O)(=O)C1CC1 45027751 MSMXZUHZRKTDJW-IUCAKERBSA-N 218.318 1.520 0 50 BDAA COC(=O)c1cc(N)c(F)c(Br)c1 95496051 RAHDUJUKDRFBHE-UHFFFAOYSA-N 248.051 1.957 0 50 BDAA Cc1cc(C)nc(NCCCn2cccn2)n1 97211051 LKCXEVKRGFNGHV-UHFFFAOYSA-N 231.303 1.792 0 50 BDAA CC(=O)N=c1cccc2n(C)cccc1-2 334159196 SXKATYKJTJWIBE-UHFFFAOYSA-N 200.241 1.577 0 50 BDAA O=C(O)C1=C(C(=O)O)[C@H]2C3C4[C@@H]5C=C[C@@H]4[C@@H]2[C@H]5[C@H]13 254377960 MDCAASGMNMUCMY-JOHSPBHGSA-N 244.246 1.006 0 50 BDAA Cc1cnc([C@H](C)NC(=O)c2ncoc2C)[nH]1 534635586 QEKXOQHGJVAPHM-ZETCQYMHSA-N 234.259 1.506 0 50 BDAA O=C1C[C@H](Cn2ccnc2-c2ccccc2)CN1 1940198383 LTDTVYPSPMZZGK-NSHDSACASA-N 241.294 1.686 0 50 BDAA CCCc1cnc(N[C@@H]2CC(=O)N(CC)C2)nc1 823012077 VHRWVEQMBQUBIX-LLVKDONJSA-N 248.330 1.462 0 50 BDAA O=C(O)C(=O)NCc1ccc(Cl)cc1F 308816134 AQHOSKIDBLBQTL-UHFFFAOYSA-N 231.610 1.180 0 50 BDAA C=CC(=O)N[C@@H](CCOC)c1ccc(C)o1 1338388740 AYBAUIOLVTZPLH-JTQLQIEISA-N 223.272 1.968 0 50 BDAA C[C@@H]1SCC[C@@]1(O)[C@H](N)C(C)(C)C 958527991 KZGMCXVPYMRNCI-XKSSXDPKSA-N 203.351 1.616 0 50 BDAA Cc1cccc(F)c1NC(=O)[C@@H](C)C(=O)O 165708005 QEHRQCBEDLQTIE-SSDOTTSWSA-N 225.219 1.793 0 50 BDAA COC(=O)[C@@H](C)OC(=O)C[C@@H](CN)CC(C)C 408525733 YOPZTBPPVNCQKQ-ZJUUUORDSA-N 245.319 1.102 0 50 BDAA COC[C@@H]1CCCN1C(=O)c1cccc(C)c1O 170019160 PQULOUGMXDIQOT-NSHDSACASA-N 249.310 1.952 0 50 BDAA CCSCCSC[C@H]1CCN(C)C1=O 585118794 CGGZPBJFLOZXQV-SECBINFHSA-N 233.402 1.951 0 50 BDAA C=CC(=O)N[C@H](C1CCC1)[C@H]1CCOC1 711854098 DTXAQAPSRVKSDK-CMPLNLGQSA-N 209.289 1.494 0 50 BDAA Cc1nc(NC(=O)C2CCOCC2)ns1 1875242093 NCRPRKIFIWFHJM-UHFFFAOYSA-N 227.289 1.212 0 50 BDAA O=C(NC1[C@@H]2CNC[C@@H]12)C1CCC(F)(F)CC1 216471518 LSUAZIPQJFPGCB-RKDXNWHRSA-N 244.285 1.146 0 50 BDAA CCC[C@H]1CN(c2nccc(N)n2)C[C@@H]1N(C)C 220083730 ZFSDRDFLTOUQIY-QWRGUYRKSA-N 249.362 1.225 0 50 BDAA C[C@H]1CCCC[C@H]1OCC(=O)N1CC[C@H](N)C1 132690551 KYNCUGOBBODYQY-SDDRHHMPSA-N 240.347 1.141 0 50 BDAA CS[C@@H](C)CNC(=O)c1ccc(CN)o1 122356569 NEHHZXNTPVJSHW-ZETCQYMHSA-N 228.317 1.220 0 50 BDAA Nc1cc(=O)[nH]c(Nc2ccc(Cl)cc2)n1 17173487 XEDPAAILTLUQFX-UHFFFAOYSA-N 236.662 1.749 0 50 BDAA COc1cccc(CN2CCOCC2)c1OC 19634891 ZJZTZZWQFSJJSG-UHFFFAOYSA-N 237.299 1.536 0 50 BDAA O=C(c1cncc(F)c1)N1CCc2nocc2C1 1857704227 JGXJYUSNIISVMP-UHFFFAOYSA-N 247.229 1.407 0 50 BDAA Cc1ccc(S(=O)(=O)[C@@H]2CCNC2)cc1 2529128 JGOXOHKKEMNLBX-LLVKDONJSA-N 225.313 1.131 0 50 BDAA in-vitro CNCc1ccccc1N1CCOCC1 3888905 HUJGEEUTLCYING-UHFFFAOYSA-N 206.289 1.243 0 50 BDAA in-vitro COC(=O)c1ccc(C(F)(F)F)cn1 14400931 CHRQADSGOKVKER-UHFFFAOYSA-N 205.135 1.887 0 50 BDAA in-vitro C=CC(=O)N1CCO[C@H](c2nccs2)C1 848979042 JLLYCLCGIYCCIM-QMMMGPOBSA-N 224.285 1.229 0 50 BDAA O=C(O)CCN1CCc2c(F)ccc(F)c2C1 262672630 SEVJKEUJRBBVAB-UHFFFAOYSA-N 241.237 1.798 0 50 BDAA Cc1[nH]ncc1C(=O)N1CCC(F)(F)C1 313308484 BDAVCUTWUWPFCA-UHFFFAOYSA-N 215.203 1.199 0 50 BDAA C[C@@H]1CCN(CC2CC(F)(F)C2)[C@@H]1CO 334579009 NIDJZPNUIOLXPR-PSASIEDQSA-N 219.275 1.734 0 50 BDAA COc1ccc([C@@H]2CC(C)=NN2C=O)cc1OC 249589 NAEJYBMFXRIYHX-NSHDSACASA-N 248.282 1.983 0 50 BDAA biogenic Oc1n[nH]c(CS[C@@H]2C[C@H]3CC[C@@H]2C3)n1 2325799794 YBOURMDUTWZXOF-XLPZGREQSA-N 225.317 1.932 0 50 BDAA CSc1nnnn1-c1cccc(O)c1 107928 CACHDMAEKVFSIA-UHFFFAOYSA-N 208.246 1.090 0 50 BDAA COc1c(O)cnn(C2CCCCC2)c1=O 209240 VNAUYQYYJJNORJ-UHFFFAOYSA-N 224.260 1.463 0 50 BDAA NC(=O)Cn1cnc(-c2ccccc2)c1 375504 AUTLEYXTEHWSER-UHFFFAOYSA-N 201.229 1.035 0 50 BDAA COCCNCCOc1ccc(C)c(C)c1 2932639 MKJCWCWLRNAIRQ-UHFFFAOYSA-N 223.316 1.918 0 50 BDAA c1csc(-c2nnn(C3CCNCC3)n2)c1 6702458 XRVPBKOKSPENLU-UHFFFAOYSA-N 235.316 1.326 0 50 BDAA CCN(CC)C(=O)[C@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2 100913332 ZJMFPXBXQHMRLY-MMWGEVLESA-N 237.299 1.378 0 50 BDAA CC(C)n1cnc(C(=O)OCCn2cccn2)c1 225840292 WGUKPFOBRTTXMR-UHFFFAOYSA-N 248.286 1.518 0 50 BDAA O=C(Nc1cccc(O)c1F)c1ncccc1O 133657953 KIXGIZUNLNHMAQ-UHFFFAOYSA-N 248.213 1.884 0 50 BDAA CCn1cc(C(=O)NC)c(=O)c2ccccc21 23119853 CEXABUSYTIRTIO-UHFFFAOYSA-N 230.267 1.381 0 50 BDAA CCOC[C@H]1CCN(C(=O)[C@@H]2[C@H]3CCC[C@H]32)C1 248330598 DPGSDKATJUEEQX-WUHRBBMRSA-N 237.343 1.918 0 50 BDAA CSCS(=O)(=O)c1ccccc1 155926 XBGGZYQBIQAYII-UHFFFAOYSA-N 202.300 1.781 0 50 BDAA biogenic COC(=O)c1[nH]c2cccc(OC)c2c1N 489450 CDXFCVVUIBFQQB-UHFFFAOYSA-N 220.228 1.545 0 50 BDAA biogenic,in-vitro CCc1nc2nccc(-c3cccnc3)n2n1 39593900 HRQPJSSHPSNTRK-UHFFFAOYSA-N 225.255 1.749 0 50 BDAA CC[C@H](C)NC(=O)c1cc(C(C)=O)c[nH]1 1404024 AIAMKGUQGLECPB-ZETCQYMHSA-N 208.261 1.746 0 50 BDAA Cc1cc(NC[C@@H]2CC=CCC2)n(CCO)n1 121225214 RXNONZKUMTXRDK-GFCCVEGCSA-N 235.331 1.952 0 50 BDAA CC(=O)Nc1ccc(O)c(NC(C)=O)c1 34546220 PKXMBSGDVCDSSB-UHFFFAOYSA-N 208.217 1.309 0 50 BDAA O=C1NC[C@@]2(CCCN(Cc3ccccn3)C2)O1 72463269 UDKWFAJNFUEJIP-CYBMUJFWSA-N 247.298 1.156 0 50 BDAA O=c1[nH]cccc1-c1nc(-c2ccncc2)no1 45893995 RRMYAZNBQAOEQY-UHFFFAOYSA-N 240.222 1.487 0 50 BDAA NC(=O)c1n[nH]c2ccc(Br)cc12 83317820 BLPIUDHMDGSMME-UHFFFAOYSA-N 240.060 1.424 0 50 BDAA O=c1cc(O)cc(Cc2ccccc2)o1 149341335 LODZRQMPPSEWGP-UHFFFAOYSA-N 202.209 1.936 0 50 BDAA CC[C@@H](O)Cn1nc(CC(C)C)nc1COC 95370367 MYZJBDBIAHIQJY-SNVBAGLBSA-N 241.335 1.394 0 50 BDAA NC(=S)Nc1ccc(Br)cc1O 141848441 ZZZPLAFVUUMOLF-UHFFFAOYSA-N 247.117 1.810 0 50 BDAA Cc1cc(-c2c(C)nc3n[nH]c(N)c3c2C)n[nH]1 426512332 VCQLUYNTNMSGDK-UHFFFAOYSA-N 242.286 1.855 0 50 BDAA Cc1nc(S(C)(=O)=O)nc(Cl)c1C 95629299 VKWPQCFXZKWBJR-UHFFFAOYSA-N 220.681 1.150 0 50 BDAA CC[C@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C 208733456 KUVPFTTYCKTIPS-DTWKUNHWSA-N 215.293 1.767 0 50 BDAA O=C(O)c1cnc(F)c(OC(F)F)c1 263625016 WBHNCOVPBQGIAZ-UHFFFAOYSA-N 207.107 1.520 0 50 BDAA Cn1nc(C(F)F)c(C(=O)O)c1Cl 44831823 VXTQDSCLSCPLPV-UHFFFAOYSA-N 210.567 1.709 0 50 BDAA in-vitro COC[C@@H]1CCN(Cc2nc[nH]c2C)C1 244893110 YVWNMQRKHHLQGE-SNVBAGLBSA-N 209.293 1.186 0 50 BDAA COC(=O)c1cc(Cl)cc(CO)c1 96024881 CBNLMDHBNUIUHS-UHFFFAOYSA-N 200.621 1.619 0 50 BDAA in-vitro COC[C@H]1CN(C(=O)c2ccoc2)C[C@@H](C)O1 188467480 CWNAGMRIMDWYNU-MWLCHTKSSA-N 239.271 1.156 0 50 BDAA Cc1n[nH]cc1CN(C)C(=O)c1cccn1C 585130673 YKYYQIALZVFJGK-UHFFFAOYSA-N 232.287 1.329 0 50 BDAA C[C@@H](NC(=O)c1ccco1)[C@@H]1CCCO1 1053672 IADZVRRDZREAAO-BDAKNGLRSA-N 209.245 1.577 0 50 BDAA CN1CCc2[nH]c3ccc(C(=O)O)cc3c2C1 2726205 OTTRGAKRWFQDPD-UHFFFAOYSA-N 230.267 1.854 0 50 BDAA biogenic,in-vitro COc1ccc(Cl)cc1[C@@H](N)C(=O)O 3676829 ZMYFDLMYGUNVQD-MRVPVSSYSA-N 215.636 1.433 0 50 BDAA in-vitro CN[C@@H](C)[C@@H](O)c1ccc2c(c1)CCCO2 6468019 NWZPIFDZTSJMEV-TVQRCGJNSA-N 221.300 1.653 0 50 BDAA Oc1cnnc(Nc2ccccc2O)n1 8738204 MVDXJZUDSPVVFR-UHFFFAOYSA-N 204.189 1.026 0 50 BDAA in-vitro CC(=O)Nc1cnc(Cl)nc1Cl 238098760 VHZSVPKEMDVFGI-UHFFFAOYSA-N 206.032 1.742 0 50 BDAA Cc1nn(C)c(C)c1[C@H](C)NC(=O)[C@@H]1C[C@H]1C 240900733 ITMMDPKXEHNFMY-VHSKPIJISA-N 235.331 1.870 0 50 BDAA CC(C)(C)[Si](C)(C)N1C(=O)C[C@H]1C(=O)O 169743186 LIEWITJXZYCDLE-ZETCQYMHSA-N 229.352 1.677 0 50 BDAA O=C1NC(=O)[C@@](c2ccccc2)(C2CC2)N1 1646603 YNUMJKGENBAOAZ-GFCCVEGCSA-N 216.240 1.131 0 50 BDAA COC(=O)c1ccc(Br)o1 142738 FBPIDMAELBIRLE-UHFFFAOYSA-N 205.007 1.829 0 50 BDAA in-vitro OC[C@H]1CCCN(CCc2ccccc2)C1 216958 QGBXUMKPLRBNRM-AWEZNQCLSA-N 219.328 1.933 0 50 BDAA in-vitro O=C(O)CC(CC(=O)O)c1ccc(F)cc1 1717149 CNZZQTFKXGQNLI-UHFFFAOYSA-N 226.203 1.859 0 50 BDAA in-vitro Nc1nn2c(-c3ccco3)nnc2s1 4235011 LUHCRXCYQYJIQQ-UHFFFAOYSA-N 207.218 1.028 0 50 BDAA in-vitro NC(=O)[C@@](F)(Br)C(F)(F)F 4277017 LTPBSKMKLDNUOJ-REOHCLBHSA-N 223.951 1.095 0 50 BDAA biogenic,in-vitro C=CC(=O)N(C)C1CCC(NC(C)=O)CC1 1875366594 MHPJKDDOFQHYHF-UHFFFAOYSA-N 224.304 1.078 0 50 BDAA O=C(O)CC[C@@H]1CCCCN1Cc1cc[nH]n1 257684428 RBJRKUDYIFAWSW-NSHDSACASA-N 237.303 1.629 0 50 BDAA O=C(O)Cn1c(=O)sc2ccccc21 88574 SXOCCTHWTPGZHT-UHFFFAOYSA-N 209.226 1.148 0 50 BDAA in-vitro NC(=O)CSc1nnc(Cc2ccccc2)o1 422433 IWDRHJUJVJOLIY-UHFFFAOYSA-N 249.295 1.238 0 50 BDAA Cc1cccc(OCCNCCO)c1C 2932793 OBDZGRFNJSTDSU-UHFFFAOYSA-N 209.289 1.264 0 50 BDAA O=C(O)c1ccccc1CN1CCCC1 4384469 SCVGQZVBLWNGJF-UHFFFAOYSA-N 205.257 1.981 0 50 BDAA C[C@H]1C[C@H](C(F)F)n2nc(C(=O)O)cc2N1 4657270 QRBDCVYZAXZQLN-UJURSFKZSA-N 231.202 1.592 0 50 BDAA CC(C)(C)CC(=O)NC1=NCCS1 4802710 LKOGWHZBGUBICX-UHFFFAOYSA-N 200.307 1.642 0 50 BDAA O=C(O)[C@H]1CCc2nnc(Cl)cc2C1 306921030 OXAORJYAGTVYSW-YFKPBYRVSA-N 212.636 1.320 0 50 BDAA O=C(O)c1cn(Cc2ccccc2Cl)nn1 50213488 TVDRLUFPNNVBEC-UHFFFAOYSA-N 237.646 1.678 0 50 BDAA Cc1c(C(=O)O)nnn1Cc1cccc(F)c1 50215194 SKINLZKUUMTHQE-UHFFFAOYSA-N 235.218 1.472 0 50 BDAA COC(=O)[C@H]1CN(Cc2ccccc2)C[C@H]1C 4203357 KLQYKJMMAPSQCP-YPMHNXCESA-N 233.311 1.928 0 50 BDAA Nc1nc(C(=O)O)c(Br)s1 8698544 AWRZYJLDPIIEQT-UHFFFAOYSA-N 223.051 1.186 0 50 BDAA O=C(O)c1cccn2ncc(Br)c12 211845678 SUVMWATVPVFSMG-UHFFFAOYSA-N 241.044 1.795 0 50 BDAA Cc1ccc(C(=O)NC[C@](C)(O)C2CC2)o1 331630010 HUWNFSWNPOEPFJ-LBPRGKRZSA-N 223.272 1.479 0 50 BDAA O=C(O)c1cnc2[nH]c(C(F)(F)F)nc2c1 126269959 FNZMKAAIAKJKTQ-UHFFFAOYSA-N 231.133 1.675 0 50 BDAA O=C1C[C@@]2(CCc3cc(Cl)ccc32)C(=O)N1 127817206 FLRWSMYXJAPFJA-GFCCVEGCSA-N 235.670 1.571 0 50 BDAA COC(=O)c1cc(N)c(F)cc1Cl 38996909 GRQLIRSFYJTUQR-UHFFFAOYSA-N 203.600 1.848 0 50 BDAA in-vitro CC(C)(C)NC(=O)Cc1ccc(O)cc1 82265534 LJWIRVGIYZSOKD-UHFFFAOYSA-N 207.273 1.849 0 50 BDAA CCn1ncnc1CNCc1cccc(CO)c1 227466605 RGNVDCUCMTWVBK-UHFFFAOYSA-N 246.314 1.080 0 50 BDAA Cc1ccc([C@H](CCO)Nc2ncncn2)cc1 223515661 ZXRFJSUSNXOBGD-LBPRGKRZSA-N 244.298 1.716 0 50 BDAA O=C(C[C@H]1CCOC1)NCCc1ccco1 332271268 GKWCSLHJGOIUCV-SNVBAGLBSA-N 223.272 1.365 0 50 BDAA CCNC(=O)CN(C#N)c1ccc(F)cc1 253433408 WMTUSSSMUVOINP-UHFFFAOYSA-N 221.235 1.249 0 50 BDAA Cc1cc(C)c2ncn([C@H]3CCOC3)c(=O)c2c1 584892326 SCKOQJXOYDIWPA-NSHDSACASA-N 244.294 1.975 0 50 BDAA C=CC(=O)N[C@@H](C(=O)OC)C1CCCCC1 1335324476 QEGHIAFDJGVXFL-LLVKDONJSA-N 225.288 1.411 0 50 BDAA CN1CCCN([C@H]2C[C@H]3CC[C@H]2C3)CC1 239274919 AXUORYXOTCJXGX-AVGNSLFASA-N 208.349 1.813 0 50 BDAA C=CC(=O)NCC[C@H]1CC[C@@H](C(F)(F)F)O1 1335867622 WBQNMQRHIOCXFH-SFYZADRCSA-N 237.221 1.789 0 50 BDAA CC1(CONC(=N)CN2CCOCC2)CCC1 408525110 LFEZERDUKNSAAE-UHFFFAOYSA-N 241.335 1.007 0 50 BDAA COc1ccc2c(O)nc(Cl)nc2c1 85210352 GWKYECPVPJPSHI-UHFFFAOYSA-N 210.620 1.997 0 50 BDAA in-vitro COCCCOC(=O)c1csc(C)n1 170621254 YIZGMVMJABRXEM-UHFFFAOYSA-N 215.274 1.645 0 50 BDAA CC(C)(C)OC(=O)N1CC2(CCC(=O)NC2)C1 1772716560 DSRUCBYGLBAKMD-UHFFFAOYSA-N 240.303 1.134 0 50 BDAA C=CC(=O)NC[C@@H]1CC(C)(C)OC1(C)C 709682560 GRRCPBCSMLWQDZ-VIFPVBQESA-N 211.305 1.882 0 50 BDAA Cc1cc(=NCCc2ccc(F)cn2)[nH]c(C)n1 585092285 NCNCBQGAZBSQEZ-UHFFFAOYSA-N 246.289 1.704 0 50 BDAA CCOc1cc(C=O)ccc1OCC(=O)O 308841 BALVFSVIEQRSSY-UHFFFAOYSA-N 224.212 1.361 0 50 BDAA in-vitro NC(=O)c1ccc(N)c(OCC(F)F)c1 149503999 CZILQRUOOTXGOC-UHFFFAOYSA-N 216.187 1.012 0 50 BDAA in-vitro CCCCOC[C@H](O)C[S@](=O)CCCC 5951548 LCJUJUKBZGNUER-NHYWBVRUSA-N 236.377 1.713 0 50 BDAA CCc1noc(C)c1C(=O)Nc1ccon1 13745862 PTNDXXQPGMJVMQ-UHFFFAOYSA-N 221.216 1.786 0 50 BDAA O=C(O)[C@@H](C[C@@H]1CCCCN1)C(F)(F)F 2585384 PQIQQLVQNDTREE-NKWVEPMBSA-N 225.210 1.782 0 50 BDAA in-vitro O=C(O)[C@H](C[C@H]1CCCO1)C(F)(F)F 6731700 FQJZEDBSHBNUMD-RITPCOANSA-N 212.167 1.819 0 50 BDAA in-vitro COC(=O)/C=C/CNC(=O)c1ccc(OC)cc1 1772597367 GKGXDXKFJILMOJ-ONEGZZNKSA-N 249.266 1.154 0 50 BDAA Cc1csc(C(=O)N[C@H](C)c2ncc[nH]2)n1 1775986930 ZGRFFMRNHLHBLM-SSDOTTSWSA-N 236.300 1.666 0 50 BDAA CCOC(=O)[C@@H]1Cc2cc(C)ncc2C1=O 38917602 ZFKCLYRGGDRTAW-SECBINFHSA-N 219.240 1.308 0 50 BDAA in-vitro O=C(NC1CCNCC1)[C@]12CCC[C@@H]1C2 335381295 QINLTGQBIJYTQK-SKDRFNHKSA-N 208.305 1.045 0 50 BDAA C1C[C@@H](N2CCCC2)CCN([C@H]2CCOC2)C1 336180247 SVPIVVNHEDKYAQ-KGLIPLIRSA-N 238.375 1.726 0 50 BDAA Cc1cnn([C@@H]2CCCN([C@H]3CCOC3)C2)c1 336552834 BJSMLNBNRZYSJX-OLZOCXBDSA-N 235.331 1.617 0 50 BDAA O=C(CCn1cncn1)Nc1ncc(C2CC2)o1 2325799941 AIJJNCLIYQQQRG-UHFFFAOYSA-N 247.258 1.172 0 50 BDAA CCC1CCC(N2CCN(C=O)CC2)CC1 214265 QCNZNPRPKZASRM-UHFFFAOYSA-N 224.348 1.729 0 50 BDAA Cc1cc(S(=O)(=O)O)cc(Cl)c1N 1690008 DTQVHBIQMCFTSZ-UHFFFAOYSA-N 221.665 1.477 0 50 BDAA CCCCn1nnc(NC(=O)CCC)n1 2865896 RFRWPWMIZYCHEY-UHFFFAOYSA-N 211.269 1.212 0 50 BDAA CC[C@H](CO)NCc1cccc(OC)c1OC 3882502 PVKSSRFGEOCRJZ-LLVKDONJSA-N 239.315 1.564 0 50 BDAA COC(=O)[C@H]1CC(=O)OC12CCCCC2 3902361 CWZOQLTZSMTILL-MRVPVSSYSA-N 212.245 1.425 0 50 BDAA O[C@]1(C(F)(F)F)ON=C2CCCC[C@H]21 4290206 JQNKEFXTOKUFER-VDTYLAMSSA-N 209.167 1.814 0 50 BDAA COc1ccc(OCCNC(C)=O)cc1 4653432 DOFVTIKHBGVXSL-UHFFFAOYSA-N 209.245 1.210 0 50 BDAA O=C1N2CCCc3cccc(c32)C12OCCO2 8559976 DDDGUVYVUINLTI-UHFFFAOYSA-N 231.251 1.179 0 50 BDAA CCOC(=O)C1(C(=O)OCC)C[C@H]2C=C[C@H]1C2 101052430 QUEDRIDBPKVZKT-UWVGGRQHSA-N 238.283 1.695 0 50 BDAA CC[C@@H](NC)C(=O)c1ccc2c(c1)OCO2 65743266 CGKQZIULZRXRRJ-SECBINFHSA-N 221.256 1.596 0 50 BDAA in-vitro F[C@H]1CN[C@H](c2nc(-c3cccnc3)no2)C1 409423012 KRDQPUVCMBXOJV-BDAKNGLRSA-N 234.234 1.504 0 50 BDAA CC(=O)OC1=NN(c2ccccc2)CC1 286513 KEKBLIAQVPGFMT-UHFFFAOYSA-N 204.229 1.773 0 50 BDAA biogenic CC(C)(C)CN1CCC[C@]2(CCNC2)C1=O 72152709 QCVJFCWSLBWABF-CYBMUJFWSA-N 224.348 1.635 0 50 BDAA COC(=O)c1ncoc1[C@H]1CCCCN1 258107674 YNPRFZSKIMYTDP-SSDOTTSWSA-N 210.233 1.276 0 50 BDAA O=C(CCc1ccoc1)N1CC[C@H](CO)C1 330493710 RLSFQCBTCNCUHP-NSHDSACASA-N 223.272 1.053 0 50 BDAA CCCc1nnc(C(=O)N(C)Cc2ncc[nH]2)o1 71764048 KVRMWLIMSWMZDS-UHFFFAOYSA-N 249.274 1.017 0 50 BDAA Cc1nnccc1C(=O)N1CC2(CCCC2)C1 335834113 DIVKDSWTSXRUNA-UHFFFAOYSA-N 231.299 1.801 0 50 BDAA O=C(N[C@@H]1CC[C@@H](O)C1)OCc1ccccc1 80685018 BOLLUGKKOBOJGH-VXGBXAGGSA-N 235.283 1.826 0 50 BDAA CNc1ncccc1CN(C)C[C@@H]1CCCN1C 92669326 IPWXSOWWGFHXTC-ZDUSSCGKSA-N 248.374 1.649 0 50 BDAA O=C1N[C@@H]2[C@@H]1[C@H]1c3ccccc3[C@H]2[C@@H]2C[C@@H]12 248002423 RENOCYNINGFNNH-NLMKBYRWSA-N 211.264 1.632 0 50 BDAA Cc1nc(C(N)=O)nn1-c1cccc(Cl)c1 252479426 BESOQZYBHIWMBA-UHFFFAOYSA-N 236.662 1.328 0 50 BDAA O=c1c2c(F)cccc2ncn1[C@H]1CCCNC1 258180557 LYMVVYACDRXAQL-VIFPVBQESA-N 247.273 1.460 0 50 BDAA Cc1cccc([C@H](C)NC(=O)COC(C)C)n1 534663292 WAGOTNCXHHYYEK-NSHDSACASA-N 236.315 1.992 0 50 BDAA COc1ccc(-c2c[nH]nc2C)cc1C(N)=O 534579692 VLZJMWLKVOHSHS-UHFFFAOYSA-N 231.255 1.493 0 50 BDAA CCOCCN1CCC[C@H](c2nc[nH]n2)C1 374542573 VQKKIADTNRVPEM-JTQLQIEISA-N 224.308 1.021 0 50 BDAA C[C@@H]1CCCN(c2cc(N)c(N)cn2)C1 669382980 QDCUESGHNJICEE-MRVPVSSYSA-N 206.293 1.482 0 50 BDAA CNC(=O)CCC(C)(C)NC(=O)[C@@H]1CC12CC2 670468401 GOEYZEHGRWPOEF-VIFPVBQESA-N 238.331 1.208 0 50 BDAA CCn1cnc(C(=O)NCc2ccc(F)cc2)c1 685944928 IQYMOCPZCUBALG-UHFFFAOYSA-N 247.273 1.972 0 50 BDAA O=C(O)[C@H]1CCC(=O)N(CCc2ccccc2)C1 50919750 YVYKNIWBPYSIRC-LBPRGKRZSA-N 247.294 1.552 0 50 BDAA COc1nc(N)ccc1Br 71256964 STTFWVSVDMLUCF-UHFFFAOYSA-N 203.039 1.435 0 50 BDAA in-vitro O=C(OCc1ccccc1)N1CC2(CC(O)C2)C1 95628895 OPHVFICSPMLQLE-UHFFFAOYSA-N 247.294 1.780 0 50 BDAA in-vitro Cn1cc[nH]c(=N[C@@H]2CCC[C@@H]2C(C)(C)C)c1=O 585114060 NPYKHGJNHNDYPD-WDEREUQCSA-N 249.358 1.829 0 50 BDAA CN(CCCO)CCCc1cccnc1 585116909 MDNYBTLRTWULHX-UHFFFAOYSA-N 208.305 1.328 0 50 BDAA COC(=O)CCc1csc(-c2cnccn2)n1 194423598 KHBMVFHUMHXASI-UHFFFAOYSA-N 249.295 1.706 0 50 BDAA Cc1cc(=O)[nH]c(Nc2ccc(O)cc2)n1 150664 BBUDAGRJBTWLCK-UHFFFAOYSA-N 217.228 1.528 0 50 BDAA in-vitro N[C@H]1C[C@@H](C(=O)NCC2CCC=CCC2)[C@@H]2C[C@H]12 1857532973 DNTJJBPMTIQNBL-RQJABVFESA-N 248.370 1.832 0 50 BDAA C[C@@H]1NCCn2nc(-c3ccccc3)nc21 1857690502 LGHHVYNREGLBMD-VIFPVBQESA-N 214.272 1.609 0 50 BDAA c1ccc2c(N3CCNCC3)ncnc2c1 2226722 KLTHGJYCURVMAK-UHFFFAOYSA-N 214.272 1.039 0 50 BDAA in-vitro C[C@@]1(C(=O)O)CC(c2ccc(F)cc2)=NO1 4512122 PAODOJYVEBJTBZ-NSHDSACASA-N 223.203 1.793 0 50 BDAA in-vitro NC(=O)c1sc2ncc3c(c2c1N)CCCC3 4858323 RGOMRMKWFDTOQV-UHFFFAOYSA-N 247.323 1.856 0 50 BDAA in-vitro N[C@H](CCO)c1cccc(Br)c1 12648874 ITAZYIGUHYEVEU-SECBINFHSA-N 230.105 1.831 0 50 BDAA in-vitro CC(C)(C)OC(=O)C=C1CC(C(=O)O)C1 146254137 NXVQBHKRTUAEBN-UHFFFAOYSA-N 212.245 1.749 0 50 BDAA in-vitro Cc1cccnc1OCCN1CCOCC1 1772572598 SJOUOBVTGYNPCB-UHFFFAOYSA-N 222.288 1.101 0 50 BDAA COc1cc(NC[C@@H](O)CO)c2ncccc2c1 5853634 LVTSSNAUZIPOBF-SNVBAGLBSA-N 248.282 1.009 0 50 BDAA COc1nc(NC2CC2)nc(N(C#N)C(C)C)n1 12382422 REIYKQQEUDKTHY-UHFFFAOYSA-N 248.290 1.150 0 50 BDAA CCN1CCC(NCCc2ccccn2)CC1 19093437 YXNCZCFSYQMIKE-UHFFFAOYSA-N 233.359 1.698 0 50 BDAA CN1C(=O)C(=O)c2ccc(Br)cc21 19967146 SDRBNKIRHLSRQD-UHFFFAOYSA-N 240.056 1.608 0 50 BDAA COC(=O)/C=C\c1cc(OC)ccc1OC 168272449 MUSBGYBFOQLHBB-DAXSKMNVSA-N 222.240 1.890 0 50 BDAA CS(=O)(=O)c1nnc(-c2ccccc2)o1 8496741 MKQYZKKQQDPLOD-UHFFFAOYSA-N 224.241 1.140 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CCS[C@@H]1C(=O)O 2583070 HYAXPNDMEODKHI-ZCFIWIBFSA-N 233.289 1.381 0 50 BDAA in-vitro COC[C@H]1CNCCN1c1ncc(Cl)s1 900451591 WMICZPQBXYFMHQ-SSDOTTSWSA-N 247.751 1.221 0 50 BDAA Cn1cccc1C(=O)N[C@@H]1CCn2cncc21 857992011 RIHDLTQBLQBMSY-SECBINFHSA-N 230.271 1.096 0 50 BDAA Cc1ncc(C(=O)NCc2ccncc2F)cn1 1146960682 RLHYGEABXXQAHH-UHFFFAOYSA-N 246.245 1.249 0 50 BDAA C=CC(=O)N1[C@H]2CC[C@H]1c1cncnc1C2 1875368341 KFEFDSREMCFBPU-KWQFWETISA-N 215.256 1.251 0 50 BDAA COC(=O)[C@H]1CC[C@@H](Nc2cccc(CO)c2)C1 894535695 WEELTVJGJGHJQT-WCQYABFASA-N 249.310 1.933 0 50 BDAA Cc1cc(C)nc(N[C@H](C)c2ncnn2C)n1 276866728 JBCOPBQUMBGIHT-SECBINFHSA-N 232.291 1.395 0 50 BDAA O=C(NCC[C@@H]1CCCOC1)c1ccncc1 529597012 KMKRKRNZIMJHPW-NSHDSACASA-N 234.299 1.628 0 50 BDAA C[C@H](C(=O)N1CCC[C@H](O)CC1)C1CC1 334328534 MZKVASAKQYCGCH-ONGXEEELSA-N 211.305 1.406 0 50 BDAA O[C@@H]1CC[C@H]1Nc1nc2cc(F)ccc2o1 335603952 NRKVKZKHIAGOPD-VXNVDRBHSA-N 222.219 1.902 0 50 BDAA Cc1[nH]c2ccccc2c1[C@@H]1CC(=O)NC1=O 105965 WXYALNNGKUJFKN-VIFPVBQESA-N 228.251 1.606 0 50 BDAA NC(=O)COc1cccc2cccnc12 206283 KKPWWOUWKKOGJO-UHFFFAOYSA-N 202.213 1.099 0 50 BDAA NCC1(c2ccc3c(c2)OCCO3)CCOCC1 207082 PWKBKZOZIQCYNG-UHFFFAOYSA-N 249.310 1.465 0 50 BDAA CN1CCC(NCc2ccc3c(c2)OCO3)CC1 280639 PMZJBCZZCJVNPS-UHFFFAOYSA-N 248.326 1.599 0 50 BDAA O=C(CSCCO)N1CCc2ccccc21 2849139 WEWKZKQQXQPODG-UHFFFAOYSA-N 237.324 1.301 0 50 BDAA COC(=O)CCN[C@H](C)c1ccccc1 2810002 ZCYLXTDMFSPRNF-SNVBAGLBSA-N 207.273 1.900 0 50 BDAA CNC(=O)CCc1nc(-c2cccc(C)c2)no1 2877479 VMBPNSPLEHGMIV-UHFFFAOYSA-N 245.282 1.724 0 50 BDAA CCOc1ccc2nc(NCCO)[nH]c2c1 4103190 WBOZZYVRQGMWHG-UHFFFAOYSA-N 221.260 1.366 0 50 BDAA NCC[C@@H]1CCN(C(=O)OCc2ccccc2)C1 4240234 ZKELBKKCCWEFAG-GFCCVEGCSA-N 248.326 1.994 0 50 BDAA O=C(CSc1cn[nH]n1)NC1CCCCC1 4386598 SPRISDIEUHQHIF-UHFFFAOYSA-N 240.332 1.346 0 50 BDAA CN(C)CCCOc1ccccc1C=O 4520686 DSHCOEWHRLVOTF-UHFFFAOYSA-N 207.273 1.830 0 50 BDAA CC(C)NCc1ccccc1OCC(N)=O 4657619 AYJPPSZCQKFFFQ-UHFFFAOYSA-N 222.288 1.049 0 50 BDAA CC(C)CNS(=O)(=O)c1cc(F)ccc1F 6699471 DMRMJVZLSKHVAY-UHFFFAOYSA-N 249.282 1.899 0 50 BDAA COC(=O)[C@H]1CNC[C@@H]1c1ccccc1OC 8699294 MWUXRQCQIMGGAO-MNOVXSKESA-N 235.283 1.171 0 50 BDAA CCOc1cccc(C(=O)NCC2(C)COC2)c1 112621840 VFFFBZQISCBSJC-UHFFFAOYSA-N 249.310 1.852 0 50 BDAA Cc1nc(C(=O)NCCCOC(C)C)co1 22538369 PHNDZNWUHKVROV-UHFFFAOYSA-N 226.276 1.528 0 50 BDAA O=C(N[C@H]1CCCNC1)c1cccc2cn[nH]c12 238144933 PBFWPRPASSWRBF-JTQLQIEISA-N 244.298 1.045 0 50 BDAA COc1ccccc1CCC(=O)N[C@@H]1CCOC1 179049471 SCWCHPGQJGVIAC-GFCCVEGCSA-N 249.310 1.533 0 50 BDAA O=C1c2ccnn2CCN1Cc1cccs1 306145242 VTDWKKONLKWRID-UHFFFAOYSA-N 233.296 1.601 0 50 BDAA COCCn1ccc2c(C(=O)O)cccc21 37244842 UHQHOMJUEMAPIT-UHFFFAOYSA-N 219.240 1.986 0 50 BDAA biogenic CCC(=O)N[C@@H](C)COc1ccccc1OC 71385275 BIHDHLRNVLPGIS-JTQLQIEISA-N 237.299 1.989 0 50 BDAA Cc1nc(CN[C@@H](CCO)C(C)C)oc1C 231040903 XEVXDWJEFRCZGY-NSHDSACASA-N 226.320 1.788 0 50 BDAA CN(CC(F)(F)F)C(=O)[C@@H]1CCSC1 336415073 DVSSOLRULQRQQB-ZCFIWIBFSA-N 227.251 1.760 0 50 BDAA CC(=O)OCc1cccc(C(N)=S)c1 72284240 YLERXYDRELDFAY-UHFFFAOYSA-N 209.270 1.384 0 50 BDAA CON(C)C(=O)COCc1ccccc1 34566211 CUAZBEOHVCLBJV-UHFFFAOYSA-N 209.245 1.223 0 50 BDAA CC1=CCN(C(=O)N[C@@H](C)c2ccn(C)n2)CC1 333071809 AKNJPULRGYFOQK-NSHDSACASA-N 248.330 1.843 0 50 BDAA O=[S@@]1C[C@@H]2C[C@H]1CN2CC1CCSCC1 602711194 HOIFDHXUWDMWBJ-ZIBATOQPSA-N 245.413 1.335 0 50 BDAA O[C@@H]1CC23CC=CCC2(CC=CC3)[C@H]1O 45027894 JHIXXCHDUJOBKI-IALDZJHCSA-N 206.285 1.785 0 50 BDAA O=C1NCCc2cc(Br)ccc21 40434600 FQPKKECSRKYXIZ-UHFFFAOYSA-N 226.073 1.735 0 50 BDAA in-vitro CC(C)(C)OC(=O)[C@H](N)c1ccncc1 90587202 TWWJJUHZTPNNBP-SECBINFHSA-N 208.261 1.423 0 50 BDAA C[C@H]1CN(Cc2cc[nH]n2)CCC1(F)F 291451309 CMDQLZVNUJKTSK-QMMMGPOBSA-N 215.247 1.887 0 50 BDAA COC(=O)c1nc(C)n(-c2cccc(F)c2)n1 96511534 CLSWPSLOYNGZMV-UHFFFAOYSA-N 235.218 1.501 0 50 BDAA CC[C@@H](O)Cn1ncnc1-c1ccc(Cl)o1 96130372 KEIMPMGOJXWVOM-SSDOTTSWSA-N 241.678 1.962 0 50 BDAA Cc1cc(OC[C@@H](O)CNC(C)C)ccc1O 96028171 DQLBVUUKESTRFO-NSHDSACASA-N 239.315 1.438 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]3C[C@H]2[C@@H]1C3=O 238850455 BSRHWVOTMNLLAN-AXTSPUMRSA-N 237.299 1.831 0 50 BDAA O=C1[C@@H]2[C@@H]3C(=O)[C@H]4[C@@H]5[C@H]3[C@H]2[C@H]2[C@H]1[C@H]1C=C[C@@H]4[C@@H]1[C@@H]25 247716978 OAKLDALJSOSMRF-LZMDCNRPSA-N 238.286 1.170 0 50 BDAA O=C(OC[C@@H]1OC[C@@H](O)S1)c1ccccc1 261508788 WXHXZKLUDXHATI-VHSXEESVSA-N 240.280 1.251 0 50 BDAA O=C1C=CC(=O)N1c1cccc(OC(F)F)c1 575442464 YIHABICOZQAIRJ-UHFFFAOYSA-N 239.177 1.717 0 50 BDAA COC[C@H]1CCCN1C(=O)[C@@H]1[C@H]2CCC[C@H]21 674586835 ABEOPTASVPOYHO-WYUUTHIRSA-N 223.316 1.670 0 50 BDAA CS(=O)(=O)c1ccc(-c2ccc(O)cn2)cc1 65356059 PTUPRGVDEBLUCK-UHFFFAOYSA-N 249.291 1.858 0 50 BDAA in-vitro COC(=O)c1cc2nccn2c(Cl)n1 166881232 GANPLICYVCXNCL-UHFFFAOYSA-N 211.608 1.169 0 50 BDAA in-vitro Cc1nnc(CN[C@@H](C)[C@@H]2CCCO2)o1 170594698 MPYKVIYQPMBFFG-CBAPKCEASA-N 211.265 1.035 0 50 BDAA CN(C[C@H]1CCCCO1)c1cnn(C)c1 170652155 YPABFIDLSLKDJJ-LLVKDONJSA-N 209.293 1.425 0 50 BDAA C[C@@H]1CC[C@H](C(=O)OCCn2ccnc2)C1 776426016 HAOFLSIWTWDXTC-MNOVXSKESA-N 222.288 1.863 0 50 BDAA OC1(CNCc2ccccc2F)CCOCC1 112717051 JEPYHOSWAVHEEI-UHFFFAOYSA-N 239.290 1.457 0 50 BDAA CC(C)n1c(=O)[nH]c2ncnc(Cl)c21 117922185 ZGMXLNRHNYAKHX-UHFFFAOYSA-N 212.640 1.354 0 50 BDAA in-vitro CC(=O)NCCOc1ccc2c(c1)NC(=O)CC2 670418844 NXCMXCZPRHFSLV-UHFFFAOYSA-N 248.282 1.086 0 50 BDAA CC(C)[S@@](=O)Cn1nnc2ccccc21 5384637 PXXJMJFIQLFANB-OAHLLOKOSA-N 223.301 1.546 0 50 BDAA CCOc1cc(NC[C@H](O)C(C)(C)C)ncn1 124543702 CYVNUWPNCNGZNN-VIFPVBQESA-N 239.319 1.694 0 50 BDAA O=c1[nH]c(-c2cccnc2)nc2ccccc12 17991361 WXCVPMGPMMEPBB-UHFFFAOYSA-N 223.235 1.985 0 50 BDAA C[C@H]1CCC[C@@H](NN2CCN(C)CC2)C1 19166923 VDVMEJIUEFTOME-NWDGAFQWSA-N 211.353 1.317 0 50 BDAA O=C(CCc1ccccc1)N[C@H]1CCCNC1 19277716 HIAZOMKBOXFTGZ-ZDUSSCGKSA-N 232.327 1.487 0 50 BDAA COc1ccc(N)cc1I 14989332 UHPNLGCUIGEZRB-UHFFFAOYSA-N 249.051 1.882 0 50 BDAA in-vitro O=C(O)C[C@H]1C(=O)Nc2cc(F)ccc21 19093633 KKGBSHPZFPPKHD-SSDOTTSWSA-N 209.176 1.336 0 50 BDAA in-vitro O=C1Cc2cc(-c3cncc(O)c3)ccc2N1 1236582154 VCJYSYJOSXHBFK-UHFFFAOYSA-N 226.235 1.949 0 50 BDAA C[C@@H](CO)NC(=O)Nc1cncc(Cl)c1 828670386 OFHMBQFFHQMAPF-LURJTMIESA-N 229.667 1.237 0 50 BDAA C=CC(=O)Nc1cccc2c1OCCCO2 1262556371 KJNYDIMQEGDSCZ-UHFFFAOYSA-N 219.240 1.972 0 50 BDAA CC1=NN(c2cc(C)ncn2)C(=O)C12CCC2 899349735 LHULQQDCQYAROH-UHFFFAOYSA-N 230.271 1.678 0 50 BDAA O=C(O)c1ccc(N2CCCC2)nc1F 39961315 SLLMHRMILPEKNY-UHFFFAOYSA-N 210.208 1.519 0 50 BDAA in-vitro CCN(CCOC)C(=O)c1cccc2cn[nH]c12 253417007 CNCUJGXETOCGEB-UHFFFAOYSA-N 247.298 1.671 0 50 BDAA COC(=O)[C@@H]1CCc2nnc(C3CCCC3)n2C1 261013120 DZUMFLUKZCMXJO-SNVBAGLBSA-N 249.314 1.671 0 50 BDAA O=S(=O)(Nc1ccncc1)c1ccccc1 29664 SXYATQLMZOZEFK-UHFFFAOYSA-N 234.280 1.882 0 50 BDAA CCc1ccc(N2C(=O)C=CC2=O)cc1 97762 FHVHFKZQDVQILM-UHFFFAOYSA-N 201.225 1.678 0 50 BDAA COc1ccc(NC=O)c2ncccc12 459182 SAEXCUDJQASWIT-UHFFFAOYSA-N 202.213 1.812 0 50 BDAA COc1ccc(CNC(=O)C(C)C)cc1OC 391670 JVDWLXQDTHWYMS-UHFFFAOYSA-N 237.299 1.976 0 50 BDAA Cc1ccc(C(=O)Nc2ccccc2C(N)=O)o1 461440 KUPPWJJHBQTTGB-UHFFFAOYSA-N 244.250 1.939 0 50 BDAA COC(=O)NCCCCCCNC(=O)OC 1668656 DXZCANUBKZARPR-UHFFFAOYSA-N 232.280 1.259 0 50 BDAA CN(C)CCCNC(=O)c1ccccc1F 2745397 XZHFSPOJZBPXBL-UHFFFAOYSA-N 224.279 1.507 0 50 BDAA CNC(=O)c1cc2cc(OC)ccc2oc1=O 2871972 AXVPDXOFCSMKLU-UHFFFAOYSA-N 233.223 1.161 0 50 BDAA aggregator CCOC(=O)[C@]1(C(=O)O)C[C@H]1c1ccccc1 3080830 DIKKCRMDEAACQI-GXFFZTMASA-N 234.251 1.808 0 50 BDAA Cc1cccc(CN2CCC[C@H](O)C2)c1 3684177 IEQVIRPBXZULDT-ZDUSSCGKSA-N 205.301 1.952 0 50 BDAA Cc1cccc(N2C(=O)C[C@@]3(CCN=N3)C2=O)c1 4553216 WUKYCYJQJJJOGG-ZDUSSCGKSA-N 243.266 1.853 0 50 BDAA Cc1ccc2cc(S(N)(=O)=O)ccc2n1 4710100 PPWDHXNSCQDMIT-UHFFFAOYSA-N 222.269 1.191 0 50 BDAA Nc1cccc(NC(=O)CN2CCCCC2)c1 4953222 LZZJIZZHAWBPFQ-UHFFFAOYSA-N 233.315 1.693 0 50 BDAA COc1ccc(NC(=O)c2nc[nH]n2)cc1OC 6007228 HVOXBYACIHHMPT-UHFFFAOYSA-N 248.242 1.074 0 50 BDAA CNC(=O)c1cc(Br)ccc1OC 9695796 HBVNHQXMCJCAAH-UHFFFAOYSA-N 244.088 1.817 0 50 BDAA CCN1CCN(CCc2cscn2)CC1 225846333 SIWWPTDDPQIMPN-UHFFFAOYSA-N 225.361 1.323 0 50 BDAA Cc1nc(N)nc(C)c1Cc1nc(C2CC2)n[nH]1 65531858 GQEZMLAYEBSGOV-UHFFFAOYSA-N 244.302 1.262 0 50 BDAA C[C@H]1C[C@@H]1NC(=O)NCC1(C(=O)O)CCCC1 137911080 WAGDHUSXNVTRGJ-IUCAKERBSA-N 240.303 1.339 0 50 BDAA Cc1cccc(CS(=O)(=O)c2nc[nH]n2)c1 5730701 OKDRHZLDFMZHOG-UHFFFAOYSA-N 237.284 1.087 0 50 BDAA in-vitro O=C(/C=C/c1ccc[nH]1)N1CCCC[C@H](CO)C1 364839923 NZOBISSLAAWHBQ-SYTKJHMZSA-N 248.326 1.649 0 50 BDAA CCCCS(=O)(=O)N(C)CCN1CCCC1 74917762 NFDGYCFQZOFLFA-UHFFFAOYSA-N 248.392 1.144 0 50 BDAA C1=C(CN2CCOC[C@]23CCOC3)CCCC1 335231913 ATXBIAJQIXZTGN-CQSZACIVSA-N 237.343 1.978 0 50 BDAA Cc1ccn(C[C@H](O)c2ccccc2)n1 70685837 NEIKJBDALYELQD-LBPRGKRZSA-N 202.257 1.925 0 50 BDAA C[C@H](CN(C)C(=O)[C@@]1(C)CC1(F)F)C(=O)O 263189970 LCPZARDCDPATOM-HZGVNTEJSA-N 235.230 1.211 0 50 BDAA OC[C@@H]1C[C@H](F)CN1Cc1cccc2nccn12 336162003 GYTXWFJEVWTDIC-JQWIXIFHSA-N 249.289 1.239 0 50 BDAA Cc1ccc(N2C[C@@H]3CNC[C@@H]3C2)cc1 49582232 ALGAEHWMNZFLNJ-TXEJJXNPSA-N 202.301 1.651 0 50 BDAA COc1ccc(-c2ccc(=O)[nH]n2)c(F)c1 40162885 UYMYEULBVQXUQF-UHFFFAOYSA-N 220.203 1.585 0 50 BDAA Cc1nnc(CN[C@@H]2CCC[C@]2(C)CO)s1 381366690 GZNIOPFRBXLYME-MWLCHTKSSA-N 241.360 1.487 0 50 BDAA CC(C)[C@]1(C)C[C@H]1N=c1nc2[nH][nH]cc-2c(O)n1 334120102 KOXQQOCQJPCCQT-PELKAZGASA-N 247.302 1.279 0 50 BDAA COC(=O)N(C)CCCCNC(C)(C)C 96027378 RCZIDDVPTUABAX-UHFFFAOYSA-N 216.325 1.853 0 50 BDAA CC(C)S(=O)(=O)NC(=O)C(C1CC1)C1CC1 178774933 HQLWLSXMTJKYSN-UHFFFAOYSA-N 245.344 1.277 0 50 BDAA Cc1cc(CN2CCCC[C@H]2c2nnc[nH]2)on1 294468334 VHYLVAUHLAXLIK-NSHDSACASA-N 247.302 1.828 0 50 BDAA CC[C@H](NC(=O)c1ccoc1C)[C@H]1C[C@H](O)C1 253412120 PYGSUWKYJHZYEQ-NHCYSSNCSA-N 237.299 1.867 0 50 BDAA Cc1ccc(CNC(=O)c2ccnn2C)o1 634310517 SPSDIYNYRCVHLQ-UHFFFAOYSA-N 219.244 1.252 0 50 BDAA O=c1[nH]ncc2c1cnn2-c1ccccc1 299805659 ZSDCDEDITAIPBR-UHFFFAOYSA-N 212.212 1.109 0 50 BDAA CC(C)[C@H](C)C(=O)Nc1ncc(C(=O)O)o1 725256624 YHDWRJQSWDVYHN-LURJTMIESA-N 226.232 1.603 0 50 BDAA Cc1cc(CN[C@@H]2CCNC(=O)CC2)cnc1C 584903038 RQZLTKUMWHTZSP-ZDUSSCGKSA-N 247.342 1.457 0 50 BDAA COc1ccc(CNC(=O)[C@H]2CCC(=O)O2)cc1 146362261 MVGGHUWSNJKACX-LLVKDONJSA-N 249.266 1.017 0 50 BDAA FC1(F)CCN(C2CCNCC2)CC1 71257249 SJPKYEQXKLCJBT-UHFFFAOYSA-N 204.264 1.470 0 50 BDAA Cn1ncc2c1CC[C@H](C(F)(F)F)N2 1772718040 QPMIBGGJPDGWEB-SSDOTTSWSA-N 205.183 1.709 0 50 BDAA COC(=O)c1n[nH]c2ccc(OC)cc12 40448868 XLHDOXBGJGKFDH-UHFFFAOYSA-N 206.201 1.358 0 50 BDAA in-vitro Cc1cc(CCC(=O)N2CC[C@H](C3CC3)C2)n[nH]1 1636505222 IYOYZRJWRCDWJD-LBPRGKRZSA-N 247.342 1.909 0 50 BDAA O=C(Cc1ccsc1)NC1(CO)CC=CC1 1857690670 KOAJLBXHXILXBA-UHFFFAOYSA-N 237.324 1.488 0 50 BDAA Cc1nc(N(C)C)nc(-c2ccnnc2)c1C 1875251497 PAARFEBGLLMPEY-UHFFFAOYSA-N 229.287 1.616 0 50 BDAA COc1cccc([C@H]2C[C@@H]2CNC(C)=O)c1 205189926 JXMIGZBMNNLGOQ-DGCLKSJQSA-N 219.284 1.935 0 50 BDAA COC(=O)c1cc(Br)cc(N)c1N 113982034 GBHLKSOAANWXOZ-UHFFFAOYSA-N 245.076 1.400 0 50 BDAA in-vitro C[C@@H](NC(=O)C1CC=CC1)c1cnn(C)c1 119075816 HKMROEFGURQAKS-SECBINFHSA-N 219.288 1.564 0 50 BDAA CN1CCN(c2cccc(C(=O)O)c2)CC1 4271693 HALATUFUWLWCQV-UHFFFAOYSA-N 220.272 1.137 0 50 BDAA in-vitro Nc1ccccc1-c1nnc(=S)[nH]c1O 4726069 TZQIBJNEKJDVAM-UHFFFAOYSA-N 220.257 1.489 0 50 BDAA in-vitro NNc1ccc(OCC(F)(F)F)cc1 16158507 BUVKPKXJYPANIH-UHFFFAOYSA-N 206.167 1.913 0 50 BDAA in-vitro Cc1ccccc1CS(=O)(=O)N(C)C 16577669 JTRSIVYFZKVJKV-UHFFFAOYSA-N 213.302 1.386 0 50 BDAA Cc1ccc([C@H](N)c2nccn2C)cc1 11735132 KQMDMLZPBYMHAV-NSHDSACASA-N 201.273 1.777 0 50 BDAA in-vitro CC[C@H](COC)NC(=O)[C@H]1C[C@H]2C=C[C@H]1C2 253429455 NHOARBMYTCNWAN-YFKTTZPYSA-N 223.316 1.740 0 50 BDAA CC[C@H]1CN(c2ncnc3[nH]ccc23)C[C@H](C)O1 264701272 DVLXFIAECAJNOU-UWVGGRQHSA-N 246.314 1.962 0 50 BDAA CC[C@@H](O)CNc1ncc(C(=O)O)cc1Cl 233907351 FYEXOHKZGYSKTF-SSDOTTSWSA-N 244.678 1.616 0 50 BDAA O[C@]1(c2cccnc2)C[C@@H]2CC[C@H](C1)N2 1857779987 PXQGMKCOEWJKCZ-GDNZZTSVSA-N 204.273 1.184 0 50 BDAA CN(C(=O)[C@H]1C[C@@H]1C1CC1)C1C[C@@H]2CC[C@H](C1)N2 252516036 PKYOCHKYCMIIDT-YJBUHQLJSA-N 248.370 1.774 0 50 BDAA CC(C)OCCNCc1ccns1 404412196 KCRTXLSNTMTKAP-UHFFFAOYSA-N 200.307 1.658 0 50 BDAA C[C@H](N[C@@H]1CCC[C@@H]1C)c1nnnn1C 309019068 VXGJRRYXKWLUHL-XHNCKOQMSA-N 209.297 1.049 0 50 BDAA COc1cc(C(=O)O)ccc1NC(=O)[C@H]1C[C@H]1C 653645830 JZXKKULUWCHUGM-APPZFPTMSA-N 249.266 1.988 0 50 BDAA CC[C@H](O)CN(C)CC1(CO)CCCC1 822604665 WLNTUNUOTQUYKY-NSHDSACASA-N 215.337 1.242 0 50 BDAA Cc1noc(NC(=O)N2C[C@H]3CC=CC[C@H]3C2)n1 879130705 OLQCEJMRMQYWSU-AOOOYVTPSA-N 248.286 1.808 0 50 BDAA O=Cc1ccc(S(=O)(=O)c2ccccc2)o1 40250 TWAKVDWCYBSJDE-UHFFFAOYSA-N 236.248 1.925 0 50 BDAA CNC(=O)Oc1cccc2cccnc12 199762 IKDLGQPAGQGDGZ-UHFFFAOYSA-N 202.213 1.953 0 50 BDAA COc1cc(NC(N)=S)cc(OC)c1OC 406554 ZHVXETDHOROSGO-UHFFFAOYSA-N 242.300 1.368 0 50 BDAA S=C(NCc1ccccc1)NC1CC1 612734 BCEMOGACJOBABH-UHFFFAOYSA-N 206.314 1.813 0 50 BDAA C[C@@H]1Cc2ccccc2N1C(=O)CCC(=O)O 874564 ODIZGPXUVVEESJ-SECBINFHSA-N 233.267 1.829 0 50 BDAA CCCCCCOCCOC(=O)[C@@H](C)O 1688342 GMAUZOLSDRHJCU-SNVBAGLBSA-N 218.293 1.507 0 50 BDAA COc1ccccc1OCCCC(=O)O 1871149 RYZVEPJENJDKSS-UHFFFAOYSA-N 210.229 1.939 0 50 BDAA CCNC(=O)C(=O)Nc1ccccc1CC 2994188 XJNHAGOVGGYPQO-UHFFFAOYSA-N 220.272 1.324 0 50 BDAA CC(=O)c1nnn(Cc2ccccc2)c1C 3884546 CSYWJMQGCVHNCY-UHFFFAOYSA-N 215.256 1.837 0 50 BDAA CC(C)c1ccc(CNc2nnnn2C)cc1 4488502 JZPPDQIZZJVALZ-UHFFFAOYSA-N 231.303 1.946 0 50 BDAA CCOC(=O)Nc1ccc(N)cc1OC 4708878 WYCVJCXQNWVQJY-UHFFFAOYSA-N 210.233 1.846 0 50 BDAA CC(C)OC[C@H](O)CN1CCCCC1 4991168 CXKIBZQUUMGOCK-LLVKDONJSA-N 201.310 1.258 0 50 BDAA CC(=O)[C@H]1C(=O)N(c2ccccc2)N=C1C 100733901 LQEMQGRMLUUWAW-NSHDSACASA-N 216.240 1.614 0 50 BDAA Cc1cc(C)cc(C(=O)N2CCC[C@H]2CN)c1 111366229 DRAZIHJOAKKWNH-ZDUSSCGKSA-N 232.327 1.867 0 50 BDAA CCOC(=O)c1cn2cc(O)ccc2n1 113160309 MHHJKJLTGNZBDE-UHFFFAOYSA-N 206.201 1.217 0 50 BDAA CCC[C@H](NC(=O)[C@H]1C[C@@H]1C1CC1)C(=O)O 134404834 COYXTDZYVGDKHY-UTLUCORTSA-N 225.288 1.402 0 50 BDAA O=C(Nc1ccccc1)N1CCCNCC1 20284272 CRTBOMKSWULXOU-UHFFFAOYSA-N 219.288 1.514 0 50 BDAA Cc1cc(F)cc(C(=O)N2CCC[C@@H]2CN)c1 135241539 NPBZVZFIYMCMGN-GFCCVEGCSA-N 236.290 1.697 0 50 BDAA NC(=S)NCc1c(F)cccc1Cl 67800153 PIEZEJZLHADDIX-UHFFFAOYSA-N 218.684 1.812 0 50 BDAA Nc1cnn(-c2ccccc2)c(=O)c1Cl 35807 WYKYKTKDBLFHCY-UHFFFAOYSA-N 221.647 1.468 0 50 BDAA biogenic,in-vitro COc1nc(-c2ccc(C(N)=O)cc2)ncc1F 215299815 UVJAVZPYUSYNMR-UHFFFAOYSA-N 247.229 1.390 0 50 BDAA CC[C@H]1CN(C2CCSCC2)CCN1C 32511759 UTUAMLTVUSYSLV-NSHDSACASA-N 228.405 1.908 0 50 BDAA CC(=O)Nc1ccc(NC(=O)/C=C\C(=O)O)cc1 31659460 BLZKIXNZGXLIKB-SREVYHEPSA-N 248.238 1.224 0 50 BDAA C[C@H]1C[C@@H]1Nc1nccc(-c2cnccn2)n1 450309223 RLKXFMLHSXCHST-WPRPVWTQSA-N 227.271 1.754 0 50 BDAA Cc1cccc(OCC(=O)N2CC[C@@H](CN)C2)c1 178565785 GQZJEXZMTCRUQG-LBPRGKRZSA-N 248.326 1.181 0 50 BDAA C[C@@H]1CCc2[nH]c(=O)c(C(=O)O)cc2C1 43404554 ZUFHBIONPYXSHS-ZCFIWIBFSA-N 207.229 1.198 0 50 BDAA in-vitro C=CC(=O)NCc1c(CC)nn(C)c1CC 1356521142 QXGMKKSKWFNOQF-UHFFFAOYSA-N 221.304 1.347 0 50 BDAA CCCS(=O)(=O)CC(=O)N1[C@H](C)CC[C@H]1C 408256286 LWJUCEOEZARBHF-NXEZZACHSA-N 247.360 1.211 0 50 BDAA O=C1CC[C@@H](CO[C@H]2CCCCO2)O1 91305257 SMMDNCXOHGWGFR-WPRPVWTQSA-N 200.234 1.235 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1C[C@H]2CC[C@]2(C(=O)O)C1 91304561 HFZDQTVYEXMISZ-PELKAZGASA-N 241.287 1.718 0 50 BDAA in-vitro Cc1nsc(N[C@H]2CCC[C@H]2CO)n1 195531028 QUKZXHGECCPEIZ-YUMQZZPRSA-N 213.306 1.419 0 50 BDAA CCc1nccn1CCNc1nc(N)ncc1C 91587048 ZEVMRSQZFODPMD-UHFFFAOYSA-N 246.318 1.238 0 50 BDAA Cc1nnnc(C)c1-c1cccc(CO)c1 1616035263 USEVGXNLNUGCGK-UHFFFAOYSA-N 215.256 1.648 0 50 BDAA O=C(O)c1ccnc(Br)c1 3866429 YBTKGKVQEXAYEM-UHFFFAOYSA-N 202.007 1.542 0 50 BDAA in-vitro CC(=O)Oc1ccccc1-c1nnc(C)o1 230599638 DLQVNPNOTHEYQX-UHFFFAOYSA-N 218.212 1.970 0 50 BDAA COC(=O)[C@H]1CCC(=O)N1C(=O)OC(C)(C)C 6692954 FNTAOUUEQHKLIU-SSDOTTSWSA-N 243.259 1.086 0 50 BDAA in-vitro CCN(C[C@H]1CCCO1)C(=O)c1cncnc1 330849509 DMCLFFWVQKYRLO-LLVKDONJSA-N 235.287 1.118 0 50 BDAA Cc1c(OCC(F)(F)F)ccnc1CO 12958690 GNILTGRCVCMPFJ-UHFFFAOYSA-N 221.178 1.823 0 50 BDAA in-vitro O=C1CCCCC=CCS(=O)(=O)C1 254487218 VISYCPISEQLSPI-UHFFFAOYSA-N 202.275 1.101 0 50 BDAA COC(=O)c1ccc(=O)n(-c2ccc(F)cc2)c1 16159482 MCRSIKGFABUVME-UHFFFAOYSA-N 247.225 1.763 0 50 BDAA COC(=O)c1nc2cccc(O)c2s1 169036205 ZPSQJUJHNWHZAD-UHFFFAOYSA-N 209.226 1.789 0 50 BDAA OCc1nc2ncc(Br)cc2[nH]1 20358131 SRDOBLPQJXFKIE-UHFFFAOYSA-N 228.049 1.213 0 50 BDAA in-vitro N[C@H](C(=O)O)c1ccc(Cl)c(F)c1 2528431 BPNNVLOEKGJJJI-ZETCQYMHSA-N 203.600 1.564 0 50 BDAA biogenic,in-vitro COC(=O)CN1CCCc2ccccc21 14217309 VMDHSQPHGNLFCV-UHFFFAOYSA-N 205.257 1.612 0 50 BDAA in-vitro COc1ccc(C(=O)NC[C@H]2CCCO2)cc1C 9140022 HGAKIYPRDWDUOY-GFCCVEGCSA-N 249.310 1.912 0 50 BDAA O[C@@H]1CCC[C@@H]1Sc1nc2cncnc2[nH]1 1875282253 VBTBOTCWBJVVKO-SFYZADRCSA-N 236.300 1.358 0 50 BDAA C=CC(=O)N[C@H](c1ccc(OC)cc1)[C@H](C)O 1875375230 VWSGMEJYUBGBDO-ZANVPECISA-N 235.283 1.419 0 50 BDAA NC(=O)N[C@@H]1CCC[C@H]1Oc1ccccc1 1875380230 IZGFIHJVJJUQOR-GHMZBOCLSA-N 220.272 1.655 0 50 BDAA CC1CCC(OCC(=O)NCCC(=O)O)CC1 877871157 LIFQENJYKMVJRP-UHFFFAOYSA-N 243.303 1.173 0 50 BDAA CC(C)[C@@H](NC(=O)CC1CCOCC1)C(=O)O 236815620 ZXQNPOHMMVFYDD-LLVKDONJSA-N 243.303 1.029 0 50 BDAA Oc1ncnc(Cl)c1Br 39295281 DJLOSYPUWAVPKJ-UHFFFAOYSA-N 209.430 1.598 0 50 BDAA in-vitro C[C@@H]1CC[C@@H](C(=O)O)CN1C(=O)c1cccnc1 263485870 HIXZCIWLKQWVKV-MWLCHTKSSA-N 248.282 1.407 0 50 BDAA Cc1cnn(C)c1CN1CCO[C@H]2CCC[C@H]21 334416593 OFABGNFSKLSWRI-YPMHNXCESA-N 235.331 1.482 0 50 BDAA O=C(C1CC1)N1CC[C@@H]([C@H]2CCOC2)C1 335234481 YVMKKECKMRDFCC-MNOVXSKESA-N 209.289 1.281 0 50 BDAA Cn1cc(CN2CCC[C@](C)(F)C2)cn1 335364402 XMQFORYTSAONOK-NSHDSACASA-N 211.284 1.744 0 50 BDAA CCOc1ccc(NC(=O)CCC(=O)O)cc1 31533 YXCPMPAALKOYQA-UHFFFAOYSA-N 237.255 1.889 0 50 BDAA Cc1cccnc1NC(=O)CCCC(=O)O 267109 PJICBMYEQGWUIH-UHFFFAOYSA-N 222.244 1.583 0 50 BDAA CC1CCC(N2CCN(C=O)CC2)CC1 279796 DLNQLNMYEVVRKD-UHFFFAOYSA-N 210.321 1.339 0 50 BDAA CCOCCOC(=O)c1ccccc1O 1596140 HMKAWWDIYVMUAB-UHFFFAOYSA-N 210.229 1.586 0 50 BDAA CCOC(=O)C(CC(C)C)C(=O)OCC 1695187 OFRFGNSZCYDFOH-UHFFFAOYSA-N 216.277 1.775 0 50 BDAA C[C@@H]1C[C@@H](O)c2ccsc2S1(=O)=O 1851068 NFUQUGUUAUVBMO-IYSWYEEDSA-N 218.299 1.347 0 50 BDAA CCOC(=O)c1cc(C(C)=O)c(=O)[nH]c1C 4002669 NEDITDTWYGVXPJ-UHFFFAOYSA-N 223.228 1.063 0 50 BDAA O=C1NC(C(=O)O)=C[C@H](c2ccc(F)cc2)N1 4502380 DPMWQYJWPHGZOF-MRVPVSSYSA-N 236.202 1.148 0 50 BDAA CCCN(c1ncnc2nc(N)ccc12)C1CC1 225600996 KMWYMFTYPIKLOX-UHFFFAOYSA-N 243.314 1.986 0 50 BDAA O=C(O)[C@H]1[C@H]2C=C[C@@H]([C@H]3C=C[C@H]32)[C@H]1C(=O)O 104751166 XARPJNURSRMEGX-WBBBMGQGSA-N 220.224 1.006 0 50 BDAA c1nncn1CCc1n[nH]c2c1CCCC2 67739696 LARLCTXGNMQWPC-UHFFFAOYSA-N 217.276 1.123 0 50 BDAA Cc1cc(N2C(=O)c3ccccc3C2=O)no1 233218 MEPXCSBNWRSVLX-UHFFFAOYSA-N 228.207 1.784 0 50 BDAA Cc1cc(=NC(=O)[C@@H]2CCCO[C@@H]2C)[nH]nc1C 362437696 OJKUDCVDADQMQA-GHMZBOCLSA-N 249.314 1.269 0 50 BDAA CN(C(=O)CC(C)(F)F)[C@@H]1CCOC1 334379221 HQVGDWMZTHFQJQ-SSDOTTSWSA-N 207.220 1.279 0 50 BDAA C[C@H](NC(=O)c1csnn1)C(C)(F)F 334696025 JJJOZVQFYCWROW-BYPYZUCNSA-N 221.232 1.312 0 50 BDAA Cn1ccc(C(=O)N[C@@H]2CC[C@H](F)C2)c1 336557599 AFYUGWIIYKWZOW-VHSXEESVSA-N 210.252 1.646 0 50 BDAA OCCN(Cc1ccccc1)CC1CC1 49835246 PPSLXZJKVCPLHW-UHFFFAOYSA-N 205.301 1.891 0 50 BDAA COC(=O)CCCC[C@H](C)C(=O)OC 44082622 KNHPIDSTNJTCOI-QMMMGPOBSA-N 202.250 1.529 0 50 BDAA NCc1ccc(-c2nc([C@@H]3CCOC3)no2)cc1 87804022 JJKGTFCWJDMSKE-LLVKDONJSA-N 245.282 1.699 0 50 BDAA Cc1nn2ncccc2c1Br 238540019 UNXAKLMSJLQAID-UHFFFAOYSA-N 212.050 1.800 0 50 BDAA COCc1ccccc1C(=O)N1CC[C@H](CN)C1 178539949 JSVXKIOPPOFUIX-LLVKDONJSA-N 248.326 1.254 0 50 BDAA CC1(C)C[C@@H]1CNC(=O)c1cncnc1 335305381 HBBPWGYCKOCUFK-SECBINFHSA-N 205.261 1.253 0 50 BDAA CNCc1nnc(NCCCc2ccccc2)o1 234418770 XNOYUCXLGOGDFK-UHFFFAOYSA-N 246.314 1.834 0 50 BDAA CCc1cc(C(=O)N2CC=C[C@@H]2CC)cc(=O)[nH]1 97604058 ODMAOOLVBJVQID-LBPRGKRZSA-N 246.310 1.728 0 50 BDAA CC(C)(C)OC(=O)N1CCC12CC(=O)C2 95743002 YQTHBUWNYDZION-UHFFFAOYSA-N 211.261 1.729 0 50 BDAA C=CC(=O)NCc1ccc(OC)c(OC)c1C 1335325106 ZRRSHXMMODCTNT-UHFFFAOYSA-N 235.283 1.814 0 50 BDAA C[C@H](O)C(=O)N1CCC[C@@H]1c1cccc(F)c1 270762544 MZTIIKWLFNJBQR-JOYOIKCWSA-N 237.274 1.870 0 50 BDAA Cc1ccccc1CNC(=O)Nc1cnnn1C 787791820 WJSXQHRHDCVTAO-UHFFFAOYSA-N 245.286 1.445 0 50 BDAA COc1ccc(/C=C(/NC(C)=O)C(=O)O)cc1 432934 NPEYOJSWXAGTJW-YRNVUSSQSA-N 235.239 1.257 0 50 BDAA CC(=O)Nc1ccc2cccc(O)c2n1 1233326 LOLPGXCBKGETOO-UHFFFAOYSA-N 202.213 1.899 0 50 BDAA in-vitro Cc1cn(C)nc1CNc1cc(F)ncn1 723501663 USAHIGWUGJVXJN-UHFFFAOYSA-N 221.239 1.270 0 50 BDAA Cc1cc(O)c2cc(C(=O)O)ccc2n1 8737827 ITVASGAVWSKXAT-UHFFFAOYSA-N 203.197 1.947 0 50 BDAA biogenic,in-vitro Cc1cc(CN2CCOCC3(CCC3)C2)no1 334686492 VDIFMABLALLPDR-UHFFFAOYSA-N 236.315 1.986 0 50 BDAA CC(C)OC[C@@H](C)NC[C@]1(O)CCSC1 225718001 GARZSNNVODULDG-GHMZBOCLSA-N 233.377 1.258 0 50 BDAA CCn1c(S)nnc1-c1ccncc1 18249978 ABRXECVGFQUVGO-UHFFFAOYSA-N 206.274 1.649 0 50 BDAA in-vitro CCCCC(=O)NC1CCN(CC)CC1 16604105 OLSMGCABBSWMBS-UHFFFAOYSA-N 212.337 1.777 0 50 BDAA Nc1ncnc(SCc2ccccc2)n1 19819658 ZBUGQVVHNVVMIS-UHFFFAOYSA-N 218.285 1.746 0 50 BDAA C(=C/c1ccccc1)\CNCCN1CCOCC1 19871958 HYRSJROMDFPZTK-QPJJXVBHSA-N 246.354 1.622 0 50 BDAA COc1ccc(NC[C@@H]2CCCN2)cc1 6658211 LQCLFIWEFVWKAG-NSHDSACASA-N 206.289 1.859 0 50 BDAA in-vitro CC(C)(C)OC(=O)NC1(C(=O)O)CCCC1 4202565 YBZCSKVLXBOFSL-UHFFFAOYSA-N 229.276 1.909 0 50 BDAA in-vitro C[C@H](CC(N)=S)n1cc(Cl)cn1 12394420 ZCQITIVMYGCFHZ-RXMQYKEDSA-N 203.698 1.774 0 50 BDAA in-vitro Cc1noc2nc3c(c(C(=O)O)c12)CCC3 19702700 GEZDYTMRGICAFR-UHFFFAOYSA-N 218.212 1.718 0 50 BDAA in-vitro C[C@@H](C(=O)O)N1CCN(c2ccccc2)[C@@H](C)C1 903708445 VHOJICBCJPCFJV-RYUDHWBXSA-N 248.326 1.670 0 50 BDAA CCN1CCOc2ccccc2[C@H]1C(=O)O 903928899 RPULISRJPMWBKD-NSHDSACASA-N 221.256 1.527 0 50 BDAA Cc1noc([C@@H](C)N2CCn3ccnc32)n1 931526753 OACSGMAUFKQCOX-SSDOTTSWSA-N 219.248 1.156 0 50 BDAA O=Cc1cc(C2CC2)nn1CC(F)F 1857785982 GHCGBQMRGSLCGI-UHFFFAOYSA-N 200.188 1.838 0 50 BDAA O=C(NCC1CC1)c1noc(-c2cccnc2)n1 1875263208 DCPBAHLNNQUMJE-UHFFFAOYSA-N 244.254 1.271 0 50 BDAA Cc1c(C(=O)O)cnn1[C@@H](C)C(C)(C)O 1875328315 KWKXAENRAPLJKH-ZETCQYMHSA-N 212.249 1.222 0 50 BDAA CCN(CC)CC(=O)NCCCC(C)(C)CO 135513185 SWJHZLRSSQOPJZ-UHFFFAOYSA-N 244.379 1.243 0 50 BDAA C=CC(=O)N[C@H](CCO)c1ccccc1F 1776003360 LBBNSFRDIPVTFB-LLVKDONJSA-N 223.247 1.551 0 50 BDAA CC1(NC(=O)[C@@]2(C)CCCCO2)CCNCC1 534580403 CUIWFVZUFHQFNC-CYBMUJFWSA-N 240.347 1.204 0 50 BDAA Cc1c(C(=O)Nc2ccccc2)nnn1C 335811003 FPNGPUVZUVWDAV-UHFFFAOYSA-N 216.244 1.376 0 50 BDAA Cc1nonc1CN1CC[C@@H](O)CC(C)(C)C1 395327297 DKTZDOYDEKIZEM-SNVBAGLBSA-N 239.319 1.361 0 50 BDAA CC(=O)Nc1ccc([C@H](C)NCCN)cc1 2325822042 YSRDAMQPJPAKKL-VIFPVBQESA-N 221.304 1.254 0 50 BDAA COc1cc(S(=O)(=O)N(C)C)ccc1F 384740 UTUKHBAKZVZBRM-UHFFFAOYSA-N 233.264 1.085 0 50 BDAA O=S(=O)(O)CCCNC1CCCCC1 2004372 PJWWRFATQTVXHA-UHFFFAOYSA-N 221.322 1.187 0 50 BDAA in-vivo COC(=O)[C@](O)(c1ccccc1)C1CCC1 2039754 YXPHFWYCSAYUAB-ZDUSSCGKSA-N 220.268 1.847 0 50 BDAA CC(C)CS[C@H](CC(=O)O)C(=O)O 2299568 YDHQINANGZTFLM-ZCFIWIBFSA-N 206.263 1.304 0 50 BDAA O=C(Nc1ncccc1Cl)[C@H]1CCCO1 2736722 HAZDQKIOKLTCOS-MRVPVSSYSA-N 226.663 1.853 0 50 BDAA Cn1ccc(C(=O)NC2CCCCCC2)n1 2740833 IHODDFJBZBLWTO-UHFFFAOYSA-N 221.304 1.873 0 50 BDAA Cc1ccc(OCCN[C@H](C)CO)c(C)c1 2839036 OBZWTZGVEZUHGO-GFCCVEGCSA-N 223.316 1.653 0 50 BDAA c1coc(CNCCCN2CCOCC2)c1 2944732 ILBCZZMPZQMCOJ-UHFFFAOYSA-N 224.304 1.092 0 50 BDAA Fc1cnc(NC[C@H]2CCSC2)nc1 228583699 NRXKOEPLZAXPEK-SSDOTTSWSA-N 213.281 1.781 0 50 BDAA N[C@H]1[C@H]2C[C@@H]1CN(Cc1ccccc1)C2 100645543 PZBJODSAGVQRDZ-CLLJXQQHSA-N 202.301 1.466 0 50 BDAA CC(C)(C)OC(=O)N[C@H]1CC[C@@H](C(N)=O)CC1 114119522 HILAGAFOXBPCFN-KYZUINATSA-N 242.319 1.555 0 50 BDAA COc1ccc(F)c(-c2cnc(N)nc2)c1 67514677 BTVCXMITQROVHY-UHFFFAOYSA-N 219.219 1.874 0 50 BDAA Cc1ccn(-c2cc(C(N)=O)ccc2C)n1 65396892 QYWWDCUBZZQUDD-UHFFFAOYSA-N 215.256 1.588 0 50 BDAA Cc1nnc(SCCCn2cnnc2)s1 65398915 OODSSSIMTGJIRG-UHFFFAOYSA-N 241.345 1.620 0 50 BDAA C[C@@H](CO)NCCN1CCc2ccccc2C1 65404570 JJDSKTLVLFBHKD-LBPRGKRZSA-N 234.343 1.015 0 50 BDAA CC(C)(C)OC(=O)n1cc(C(=O)O)cn1 149045432 MBOVQMUHVMCMPG-UHFFFAOYSA-N 212.205 1.365 0 50 BDAA c1nc2sc3c(c2c2nnnn12)CCC3 4020771 XBABNRRVIUVTDI-UHFFFAOYSA-N 217.257 1.223 0 50 BDAA CC(C)(C)NS(=O)(=O)c1ccccc1O 71534117 WOIZDWICZBAFAH-UHFFFAOYSA-N 229.301 1.469 0 50 BDAA Cc1o[nH]c(=NC(=O)NCC(F)F)c1C 334723486 CKYFRUIQHJDOBL-UHFFFAOYSA-N 219.191 1.100 0 50 BDAA CC1(C)CN(c2ccc(F)cn2)C[C@H]1O 287724458 LIOPPLILHVSTMW-SECBINFHSA-N 210.252 1.428 0 50 BDAA O=C1NCC[C@H]1Oc1ccc(Cl)c(F)c1 179075458 OASDBKZLAOPYRN-SECBINFHSA-N 229.638 1.746 0 50 BDAA Cc1nn(C)c2nc(NCc3cc[nH]n3)sc12 96147968 RFJBSAYSPQXDSH-UHFFFAOYSA-N 248.315 1.673 0 50 BDAA COc1ccc(C(N)=O)cc1C[C@H]1CCCCO1 91593585 NHGHKIALKJFEKT-GFCCVEGCSA-N 249.310 1.906 0 50 BDAA c1cnn(CCCc2nc([C@@H]3CCOC3)no2)c1 96148794 NEIGABWYNVYWRS-SNVBAGLBSA-N 248.286 1.403 0 50 BDAA c1c(C2CC2)n[nH]c1-c1nc([C@@H]2CCOC2)no1 96154102 GGUOKALJCKGRCL-MRVPVSSYSA-N 246.270 1.841 0 50 BDAA CC[C@@H](C)[C@H](N)C(=O)N(C)CCC1CC1 182676705 GSMCCVIZSQYQCV-KOLCDFICSA-N 212.337 1.618 0 50 BDAA CC(=O)O[C@@H]1[C@@H]2[C@H]3C[C@H]4[C@@H]2S[C@H]2[C@H]1[C@@H]3[C@H]42 253492336 PJUWVJLCTJNVIF-MFZPXXASSA-N 222.309 1.544 0 50 BDAA COc1ccccc1Cc1ncnn1CCCO 670448447 SBLWYNYISQYZED-UHFFFAOYSA-N 247.298 1.260 0 50 BDAA C[C@H](C[C@H](O)c1ccco1)Nc1cc(N)ncn1 1339610618 SKFCSHMELKDWPZ-BDAKNGLRSA-N 248.286 1.576 0 50 BDAA C[C@@H]1CN(Cc2ccccn2)CCC1=O 54954688 FCSJQTFEKRPWIV-SNVBAGLBSA-N 204.273 1.493 0 50 BDAA in-vitro O=C1C[C@H]2C[C@H]1CN2C(=O)OCc1ccccc1 100054702 GKBNRJQNBQXKON-NWDGAFQWSA-N 245.278 1.987 0 50 BDAA in-vitro C=CC(=O)NC[C@@H](c1ccco1)N(CC)CC 585079654 KTPWXIOIRRYENQ-NSHDSACASA-N 236.315 1.965 0 50 BDAA O=C(Cn1ccnn1)c1ccc(F)cc1 196370747 SVLMANAFUNRKIX-UHFFFAOYSA-N 205.192 1.300 0 50 BDAA CC(C)N(C)C(=O)NC[C@@H]1CN2CCC1CC2 1616035933 JHVBKZAQIOICDS-GFCCVEGCSA-N 239.363 1.378 0 50 BDAA COCC(C)=CCn1nnc(-c2ccco2)n1 1857528364 FHBDXSATNGPENK-UHFFFAOYSA-N 234.259 1.526 0 50 BDAA CNC(=O)Nc1cc(OC)ccc1OC 397366 RAJKKWWJKNDMCZ-UHFFFAOYSA-N 210.233 1.455 0 50 BDAA COc1cc(OC)cc(N2CCNCC2)c1 2389995 COWMQOCYJSUFSB-UHFFFAOYSA-N 222.288 1.113 0 50 BDAA in-vitro Cc1ccn(C)c1C(=O)N1C[C@@H](O)C[C@@H](C)C1 335117098 AWBKORUVUZRQRR-KOLCDFICSA-N 236.315 1.176 0 50 BDAA CCc1n[nH]cc1C(=O)N1CC[C@H](F)C1 653800478 XNGZVNHMOJJQQR-ZETCQYMHSA-N 211.240 1.156 0 50 BDAA C[C@]12C[C@H]1CN(c1nc(C(N)=O)cs1)C2 1772808009 DXXICSVIAYVLQC-QUBYGPBYSA-N 223.301 1.088 0 50 BDAA CCCc1nc2nc3c(cn2n1)C(=O)C[C@@H](C)C3 14291090 SLGLBRSFWBGTNJ-QMMMGPOBSA-N 244.298 1.842 0 50 BDAA CCCc1cc(CN2CCC[C@H](OC)C2)[nH]n1 19733104 BEZZYJYFRFDZLU-ZDUSSCGKSA-N 237.347 1.973 0 50 BDAA O[C@]1(c2ccccc2)C[n+]2ccccc2CO1 169568886 VLMCURCRDFPITH-CQSZACIVSA-N 228.271 1.350 0 50 BDAA Cc1noc(-c2ccccc2C(=O)O)n1 12370393 JHLHKCWPDVKWNS-UHFFFAOYSA-N 204.185 1.743 0 50 BDAA in-vitro Nc1ccc2c(S(=O)(=O)O)cccc2c1 1848678 YUNBHHWDQDGWHC-UHFFFAOYSA-N 223.253 1.669 0 50 BDAA in-vitro NC(=O)c1ccc(C(F)(F)F)cc1N 1845766 OUHZMLIWMQFCIR-UHFFFAOYSA-N 204.151 1.387 0 50 BDAA in-vitro COC(=O)c1cc(=O)[nH]c2ccccc12 4637873 VVZNRIXRLYHAKG-UHFFFAOYSA-N 203.197 1.315 0 50 BDAA in-vitro Cc1nonc1CN1CCCc2c1n[nH]c2C 934311076 XUSDKIQPZJRCFR-UHFFFAOYSA-N 233.275 1.362 0 50 BDAA C[C@H](NC(=O)C1CC1)c1ccc(N(C)C)nc1 1875329665 CAWMUZSSRHKQJQ-VIFPVBQESA-N 233.315 1.735 0 50 BDAA C1CC[C@H](c2nnc3n2CCOC3)OC1 1776007351 KDWBNNSEXKCCPB-MRVPVSSYSA-N 209.249 1.050 0 50 BDAA O=C(O)CC[S@@](=O)Cc1ccccc1 37921910 BQGYEWHKOUNPSW-AWEZNQCLSA-N 212.270 1.410 0 50 BDAA COCc1nc(-c2cccc(CO)c2)nn1C 2100543155 NEVWDZYKVPDOEB-UHFFFAOYSA-N 233.271 1.121 0 50 BDAA COC[C@H]1C[C@H](NC(=O)C[C@@H]2CC[C@@H]2OC)C1 2325804617 AEAQTMNRIYTEGF-BJDJZHNGSA-N 241.331 1.343 0 50 BDAA O=C(O)c1cc(N2CCCCCC2=O)ccn1 2325712111 NCFFKCGEVPXZJA-UHFFFAOYSA-N 234.255 1.687 0 50 BDAA CC(C)(C)NC[C@@H](O)c1cc(O)cc(O)c1 2281 XWTYSIMOBUGWOL-LLVKDONJSA-N 225.288 1.519 0 50 BDAA biogenic,fda O=C(O)Cn1nnc(-c2ccccc2Cl)n1 63891 XTEQROKRTGIKDV-UHFFFAOYSA-N 238.634 1.078 0 50 BDAA Cc1cccc(C(=O)NC[C@@H]2CCCO2)c1 142932 JZSLUHRDIFJWGK-LBPRGKRZSA-N 219.284 1.904 0 50 BDAA COC(=O)c1c(N)sc(C(=O)N(C)C)c1C 229383 WDWQGNNCVALKRI-UHFFFAOYSA-N 242.300 1.127 0 50 BDAA CC(=O)O[C@@H]1C(=O)c2c(C)noc2CC1(C)C 506686 PTTLSSYGYPMXGX-LLVKDONJSA-N 237.255 1.680 0 50 BDAA CCCN1CCC(N2CCC[C@H](CO)C2)CC1 757065 ASWQIEUYVSQWRV-ZDUSSCGKSA-N 240.391 1.565 0 50 BDAA Cn1ncc(Cl)c1C(=O)NCc1ccco1 996196 UMMQXFXVEYXMSL-UHFFFAOYSA-N 239.662 1.597 0 50 BDAA CCCC(C(=O)OCC)C(=O)OCC 1684601 GRRSDGHTSMJICM-UHFFFAOYSA-N 202.250 1.529 0 50 BDAA in-vitro O=C(O)CCCNC(=S)Nc1ccccc1 2013248 HIYGZSRCXXKCOZ-UHFFFAOYSA-N 238.312 1.838 0 50 BDAA COc1ccc(C(=O)O)cc1NC(C)=O 6262375 AATMJTHPDWWQRU-UHFFFAOYSA-N 209.201 1.352 0 50 BDAA OCCCNC[C@@H]1CCc2ccccc2C1 223449101 OVIKGOIRPPXDSW-GFCCVEGCSA-N 219.328 1.764 0 50 BDAA C[C@@H]1CCN(C(=O)OC(C)(C)C)[C@H](C)[C@@H]1N 225493551 XPZSDTBGIYPHNS-OPRDCNLKSA-N 228.336 1.979 0 50 BDAA in-vitro CC1=NNC(=O)[C@H]1CCc1ccncc1 100706898 AXFHCPJIXRLUCI-JTQLQIEISA-N 203.245 1.136 0 50 BDAA CCN1CN(CCCCCF)CC1=O 342116845 BMHZTEFSCYRNPG-UHFFFAOYSA-N 202.273 1.248 0 50 BDAA CN1N[C@](C)(c2ccccc2)N(C)C1=S 22033809 JAFGQBJDQAIRTQ-NSHDSACASA-N 221.329 1.526 0 50 BDAA CCOc1ccnc(N(C)Cc2nc(C)c[nH]2)n1 65406080 HJBFGDWKPIWHOR-UHFFFAOYSA-N 247.302 1.543 0 50 BDAA COc1ccc(OC[C@H](N)C2CC2)cc1 68902350 IDNWWUOFWVTRHR-LBPRGKRZSA-N 207.273 1.811 0 50 BDAA COc1ccc2[nH]c(=O)c(-c3ncc[nH]3)cc2c1 67871987 JKDIVKWJGYXSAA-UHFFFAOYSA-N 241.250 1.927 0 50 BDAA CC1(C)OC(=O)N(Nc2ccccc2)[C@]1(C)O 79532 RVHRPQLQKXFIOV-GFCCVEGCSA-N 236.271 1.953 0 50 BDAA CC(C)=CCC[C@]1(C)OC(=O)N[C@@]1(C)O 129126 UWLBQWQXNGKNBD-QWRGUYRKSA-N 213.277 1.940 0 50 BDAA COc1ccc(C(=O)c2c[nH]c(C(N)=O)c2)cc1 2597302 FYCRBTWYZYJNOQ-UHFFFAOYSA-N 244.250 1.353 0 50 BDAA CCn1cc(C(=O)Nc2nnc(C)s2)cn1 2781784 QRGOOIIOLDTJMI-UHFFFAOYSA-N 237.288 1.315 0 50 BDAA COc1nc(N2CCCC2)nc(N2CCCC2)n1 4006282 BLSYUQDJNPOEEI-UHFFFAOYSA-N 249.318 1.081 0 50 BDAA c1ccc(-c2n[nH]cc2-n2cncn2)cc1 4001926 UANCTKSZNAKJRA-UHFFFAOYSA-N 211.228 1.657 0 50 BDAA CC1(NC(=O)OC(C)(C)C)CCNCC1 38540566 MVUNGZMGWJXPIM-UHFFFAOYSA-N 214.309 1.653 0 50 BDAA in-vitro Brc1nc2c(s1)CNCC2 30678269 UIBFPUKBRPPEBC-UHFFFAOYSA-N 219.107 1.551 0 50 BDAA O=c1ncc2cc(Br)cc(F)c2[nH]1 216830651 OTRNZYHGHUEGKS-UHFFFAOYSA-N 243.035 1.825 0 50 BDAA CC(C)(C(=O)N=c1cc[nH]cc1)C(F)F 335716700 LHWOYLCSLXIZKT-UHFFFAOYSA-N 214.215 1.733 0 50 BDAA CC[C@H](Oc1ccccc1Cl)C(N)=O 33359584 HBLUGWYTYNLVFC-QMMMGPOBSA-N 213.664 1.983 0 50 BDAA CC[C@H](NC(=O)c1cn[nH]c1)c1ncccc1C 215119044 NRPCHAMWIWBUMV-NSHDSACASA-N 244.298 1.994 0 50 BDAA C[C@H]1C[C@H]1NC(=O)c1cncnc1C1CC1 333178657 LDJCSXQVIQYQPF-OIBJUYFYSA-N 217.272 1.492 0 50 BDAA NN1C(=O)[C@@](O)(c2ccccc2)c2ccccc21 71773141 WDADLMORVUDHML-CQSZACIVSA-N 240.262 1.143 0 50 BDAA CN[C@H]1CCCN(C(=O)c2oc(C)nc2C)C1 132609527 CQCHPPQTOYLZOV-JTQLQIEISA-N 237.303 1.115 0 50 BDAA COc1ccc(-c2nc(C)n(C)n2)c(OC)n1 426642863 GEIWHTFLVOCHDW-UHFFFAOYSA-N 234.259 1.203 0 50 BDAA COC(=O)C[C@@H]1CCN(c2ncnc(C)c2C)C1 95355849 GBJZHEFXPCXOPY-NSHDSACASA-N 249.314 1.483 0 50 BDAA CCOCCC(=O)N[C@@H]1CCC[C@H]1N(C)C 584891412 RSOKJSQOQRCLJV-GHMZBOCLSA-N 228.336 1.012 0 50 BDAA CCc1ccc2ncn([C@H]3CCOC3)c(=O)c2c1 584891953 BGODPRGLWIKXKU-NSHDSACASA-N 244.294 1.920 0 50 BDAA CCOC(=O)C(=O)c1ccc(C)cc1F 43209619 NHPHHYVPYZWESF-UHFFFAOYSA-N 210.204 1.880 0 50 BDAA in-vitro O=C(O)c1cc(=O)c2cccc(F)c2[nH]1 19427123 ZDDWWYQQPBCMQS-UHFFFAOYSA-N 207.160 1.365 0 50 BDAA COC(OC)c1cnc2c(c1)CCCO2 66054474 GPUSFXVFTXYVAL-UHFFFAOYSA-N 209.245 1.698 0 50 BDAA in-vitro Cc1cc(C)cc(-n2ncnc2CCCN)c1 952874101 VJFBHCOVJUOSDC-UHFFFAOYSA-N 230.315 1.775 0 50 BDAA CNC(=O)CSC1=Nc2ccccc2C1 170631395 INLQGUCOSIFOJX-UHFFFAOYSA-N 220.297 1.752 0 50 BDAA COc1cccc(CN(C)C(=O)[C@@H]2C[C@H]2C)n1 189266969 BYOHCAIWMAUTJL-MWLCHTKSSA-N 234.299 1.705 0 50 BDAA O=C1OCCN1CCn1ccnc1C1CC1 72127210 ZRSAKIWARMIGOX-UHFFFAOYSA-N 221.260 1.213 0 50 BDAA c1coc(-c2nccn2C[C@H]2COCCO2)c1 1875248522 VUEDRRZTKQMOIA-JTQLQIEISA-N 234.255 1.559 0 50 BDAA NC(=O)c1ccc(-c2ccc(C=O)o2)cc1 469735 VOHIDORBPOTXTO-UHFFFAOYSA-N 215.208 1.858 0 50 BDAA in-vitro CCS(=O)(=O)c1ccccc1C(=O)O 4206494 AHYZXIUNHHXCHO-UHFFFAOYSA-N 214.242 1.178 0 50 BDAA in-vitro C[C@@H](Oc1ccccc1)C(=O)N1CCN(C)CC1 19866534 UMCFTSGCMZDNOL-GFCCVEGCSA-N 248.326 1.228 0 50 BDAA COc1ccc(CCNC2CCN(C)CC2)cc1 19907318 YMIVHJMBUGIPPW-UHFFFAOYSA-N 248.370 1.922 0 50 BDAA COc1cccc(/C=C/C(=O)O)c1OC 153647 QAXPUWGAGVERSJ-VOTSOKGWSA-N 208.213 1.802 0 50 BDAA biogenic COC(=O)c1cc(OC)c2c(c1)OCO2 14489946 DQQKIGXHWZLSCW-UHFFFAOYSA-N 210.185 1.211 0 50 BDAA O=Cc1ccncc1N1CCC(F)(F)C1 169725593 HRHROSPCJZUJQZ-UHFFFAOYSA-N 212.199 1.740 0 50 BDAA Cc1cc(I)c(N)cc1O 204028007 WNJQYXWJLWCWTA-UHFFFAOYSA-N 249.051 1.887 0 50 BDAA N=c1[nH]nc(N2CC[C@@H]3CCCC[C@H]3C2)s1 1857679715 RHWPIEFHSIXIHA-IUCAKERBSA-N 238.360 1.967 0 50 BDAA CC(C)[C@@]1(O)CN(c2nccs2)C[C@@H]1C 248156429 DOXIFTRZAXCJOI-ONGXEEELSA-N 226.345 1.986 0 50 BDAA CCOC(=O)CS(=O)(=O)c1ccccc1 162455 NJBWORPRIRNTLH-UHFFFAOYSA-N 228.269 1.023 0 50 BDAA in-vitro CCOC(=O)CN(C)C(=O)OC(C)(C)C 34590892 ROHJMICRGOFIBK-UHFFFAOYSA-N 217.265 1.416 0 50 BDAA in-vitro C=CC(=O)N[C@H]1CCO[C@]2(CCSC2)C1 848979634 UVHXVCABHRFZLG-GXSJLCMTSA-N 227.329 1.343 0 50 BDAA C=CC(=O)N[C@@H](c1nnc2n1CCC2)C(C)C 1875365965 CAFNCXJYHFIGMV-LLVKDONJSA-N 234.303 1.224 0 50 BDAA O=C(N[C@H]1C[C@@H](C(=O)O)[C@@H]2C[C@H]12)[C@H]1C[C@@H]2CC[C@@H]21 1875313057 GOUAAXHQOCJMSX-QFAFCUKJSA-N 249.310 1.258 0 50 BDAA CCC1(CNC(=O)C[C@]2(O)CCOC2)CCC1 1775999244 CSQNOXXXBWEQAO-CYBMUJFWSA-N 241.331 1.224 0 50 BDAA Nc1cc(F)c(N2CCC(O)CC2)c(F)c1 38039807 ZZYJERAZNCTCTG-UHFFFAOYSA-N 228.242 1.508 0 50 BDAA in-vitro C[C@](O)(CNc1ncc(F)cn1)C1CC1 308914039 NHKISVFNAHULCH-JTQLQIEISA-N 211.240 1.189 0 50 BDAA C[C@@H](NC(=O)CC1CCOCC1)c1cn[nH]c1 330464272 DLARZDMMKYOXHI-SECBINFHSA-N 237.303 1.404 0 50 BDAA Cc1nc(CN2CCC[C@H]2c2cccnc2)n[nH]1 428301586 BASOFPJWRPFBEI-LBPRGKRZSA-N 243.314 1.845 0 50 BDAA CC(C)n1ccc(C(=O)N2C[C@H](O)C3(CC3)C2)n1 334595671 JHVNJRNZRGKNFT-NSHDSACASA-N 249.314 1.061 0 50 BDAA COc1cccc(C(=O)NC2(CC(=O)O)CC2)c1 398329979 COTPHBUHPDWCMH-UHFFFAOYSA-N 249.266 1.432 0 50 BDAA CCSC[C@@H](C)N1C[C@H]2[C@@H](C1)[C@@H]2C(=O)O 823421464 HYQUMTLLBHPQDX-IMSYWVGJSA-N 229.345 1.390 0 50 BDAA C[C@@H]1O[C@H](C)Cc2c(C(=O)NC3CCC3)n[nH]c21 2325776050 BBFOETFQXFLACU-SFYZADRCSA-N 249.314 1.714 0 50 BDAA COc1ccc2[nH]cc(CC(=O)O)c2c1 57162 COCNDHOPIHDTHK-UHFFFAOYSA-N 205.213 1.804 0 50 BDAA endogenous,in-man CC(C)Cn1ccc(=O)n(CC(C)C)c1=O 198567 MTMLXNDUFHXINB-UHFFFAOYSA-N 224.304 1.322 0 50 BDAA CCOC(=O)c1c(C)[nH]c(C(=O)N(C)C)c1C 402238 BJNQKERRLJONMX-UHFFFAOYSA-N 238.287 1.510 0 50 BDAA CC(=O)N(C)Cc1nc2ccccc2n1C 528475 QUBNBBSQPLAEBV-UHFFFAOYSA-N 217.272 1.552 0 50 BDAA CCc1noc(C)c1C(=O)N1CCOCC1 1053681 XPRQQOUFQFNJLI-UHFFFAOYSA-N 224.260 1.018 0 50 BDAA CC(=O)N1[C@@H](O)C[C@H](C)N1c1ccccc1 1162979 FMWONULLLVRUJH-CABZTGNLSA-N 220.272 1.367 0 50 BDAA CC(C)NC(=O)c1n[nH]c2ccccc12 1425353 CKJKLEAFOGRMGN-UHFFFAOYSA-N 203.245 1.701 0 50 BDAA Cc1cccc(OCCCCNCCO)c1 2900514 NVVFVJNMDYNJQX-UHFFFAOYSA-N 223.316 1.736 0 50 BDAA CC[C@@H]1COCc2nnc(CCn3cccn3)n21 2356148369 SSILMKXIXLFTNK-SNVBAGLBSA-N 247.302 1.199 0 50 BDAA COc1ccc(C)cc1N1C[C@@H](C(=O)O)CC1=O 3445831 PLQYUMDHVHCXAC-VIFPVBQESA-N 249.266 1.441 0 50 BDAA O=C(O)[C@H](O)c1c(F)c(F)cc(F)c1F 4290066 HKPLPZPFEQLEFM-SSDOTTSWSA-N 224.109 1.361 0 50 BDAA C[C@@H]1CN(C)CC[C@]1(O)C(=O)c1ccccc1 4836860 FVSPEICUIGLILX-BXUZGUMPSA-N 233.311 1.572 0 50 BDAA CC(C)(C)OC(=O)N1CC(CF)(C(=O)O)C1 118648605 VEHPOVZSFFEDCH-UHFFFAOYSA-N 233.239 1.278 0 50 BDAA CC1(C)OC(=O)N(c2cccnc2)[C@]1(C)O 62836 LLCPNZYFFOFVIT-LLVKDONJSA-N 222.244 1.525 0 50 BDAA CC[C@H](C)[C@H](NC(=O)[C@H](C)C1CC1)C(=O)O 148800149 MCFWBAUGUODTFE-XKSSXDPKSA-N 227.304 1.648 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@H]2CC(=O)C[C@H]2C1 34597801 GGNDIMLSSMWKDR-IUCAKERBSA-N 225.288 1.832 0 50 BDAA CC1CCC2(CC1)N[C@@H](C(=O)O)CS2 4837826 OSGSVPRXIZFUFN-CCNFQMFXSA-N 215.318 1.682 0 50 BDAA O=c1ccc(-c2ccc3c(c2)OCCCO3)n[nH]1 36168289 RVMURJQGOYVPNA-UHFFFAOYSA-N 244.250 1.598 0 50 BDAA C[C@H](Oc1cccc(-c2cc[nH]n2)c1)C(N)=O 32533105 SPXZRAQZUQCLLR-QMMMGPOBSA-N 231.255 1.329 0 50 BDAA CC1(C)C[C@@H]1C(=O)N[C@@H]1CC12CCOCC2 334771208 PFVZVIIULPVQCX-NXEZZACHSA-N 223.316 1.718 0 50 BDAA CN(C)N/C=C1\C(=O)Nc2ccccc21 226075939 YIDPGELHKWNKEB-CLFYSBASSA-N 203.245 1.046 0 50 BDAA COCCCCN(C)c1ncnc2[nH]ccc12 419023999 PTEOCIAJFSBVNG-UHFFFAOYSA-N 234.303 1.821 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@H]2NCCC[C@@H]21 82359763 XEDSJRNOTLOESP-ZJUUUORDSA-N 226.320 1.748 0 50 BDAA Cc1ccc(-c2noc([C@H]3CCCN3)n2)nn1 95531214 AGZWBVKEYDKWMX-SECBINFHSA-N 231.259 1.260 0 50 BDAA CCn1ncnc1CN1CCC[C@](C)(F)C1 336275202 CPAJVFZGAVVWIR-NSHDSACASA-N 226.299 1.622 0 50 BDAA C[C@@H]1CN(C(=O)OC(C)(C)C)CCC[C@@H]1N 97759070 JJWSEQIPGLDBOO-ZJUUUORDSA-N 228.336 1.981 0 50 BDAA CCn1c(CN2CCCC2)nnc1[C@H]1C[C@H](N)C1 244858534 VMXHXPXKLWPTPJ-XYPYZODXSA-N 249.362 1.099 0 50 BDAA CC(C)[C@H]1NS(=O)(=O)c2ccccc21 526056098 UKLBIQZRWGMCAW-SNVBAGLBSA-N 211.286 1.676 0 50 BDAA C1CCN2[C@@H]3NCCC[C@@H]3[C@H]3CCCCN3[C@@H]2C1 252427678 BJPDKJGEOOTNHF-KBXIAJHMSA-N 249.402 1.992 0 50 BDAA CCCC1(CNC(=O)[C@H]2C=CCN2)CCC1 534676013 QGEYCGSETIVJTM-LLVKDONJSA-N 222.332 1.601 0 50 BDAA CC(C)C(=O)N1CC[C@H]2NCCC[C@@H]2C1 299759656 NUMYOXYDBFIMOY-GHMZBOCLSA-N 210.321 1.243 0 50 BDAA O=Cc1ccc(-c2cnc(C(=O)O)nc2)s1 675068989 AHUQFQOYEVCPAE-UHFFFAOYSA-N 234.236 1.716 0 50 BDAA CCn1ccc(CN(C)Cc2nncn2CC)n1 670451865 TXDRURIHQSBOKF-UHFFFAOYSA-N 248.334 1.146 0 50 BDAA CC[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C 44612068 QIXDRLIEARGEQY-ZETCQYMHSA-N 217.265 1.717 0 50 BDAA in-vitro CN1CC[C@H](OC(=O)c2ccccc2)C1 71773753 CRGMQKXGMWUBIG-NSHDSACASA-N 205.257 1.548 0 50 BDAA in-vitro CC(C)(C)OC(=O)NC[C@]1(C)CCCNC1 95742636 AFBJLLMPAKKANC-GFCCVEGCSA-N 228.336 1.901 0 50 BDAA in-vitro Nc1cnc(S)c(Br)c1 86481933 HYCNYBYZKJSRLR-UHFFFAOYSA-N 205.080 1.715 0 50 BDAA in-vitro Cc1cc(N2CCc3[nH]ncc3C2)nc(C)n1 275609827 QYQDMWAORJCCHG-UHFFFAOYSA-N 229.287 1.379 0 50 BDAA COc1ccsc1S(=O)(=O)N1CC=CC1 583651325 JPIMCAZTMIDTJU-UHFFFAOYSA-N 245.325 1.317 0 50 BDAA C[C@@H]1CCN(Cc2ccco2)CCS1(=O)=O 192049865 SMOVZAOXOLVVRG-SNVBAGLBSA-N 243.328 1.289 0 50 BDAA CNc1ncnc2c1cnn2Cc1nccs1 194431716 MTCIIAWOJNUDLS-UHFFFAOYSA-N 246.299 1.373 0 50 BDAA N[C@@H](Cc1cscc1C(F)(F)F)C(=O)O 1772716836 AWIOCWILMZQRTR-LURJTMIESA-N 239.218 1.721 0 50 BDAA CCOC(=O)c1c(O)c(CC)c(C)[nH]c1=O 39186855 LKJUKVFYYIJQQW-UHFFFAOYSA-N 225.244 1.128 0 50 BDAA in-vitro Clc1cccc2c1CN(C1=NCCN1)C2 6515 IVCMOOBKRRDNHX-UHFFFAOYSA-N 221.691 1.615 0 50 BDAA in-vitro NCCOc1c(F)c(F)c(F)c(F)c1F 4783635 NLGUSCKEXHHEEJ-UHFFFAOYSA-N 227.132 1.720 0 50 BDAA in-vitro O=C(O)c1ccc2c(c1)S(=O)(=O)CCC2 216215385 DYWZPLPFGVYWHN-UHFFFAOYSA-N 226.253 1.105 0 50 BDAA CC[C@]12C[C@@H]1CN(C(=O)c1n[nH]c3c1CCC3)C2 1772808164 HLOPUGSXRASPPF-YMTOWFKASA-N 245.326 1.771 0 50 BDAA CN(C)CCNC(=O)Nc1ccccc1 15587481 ZXMKJJBVCQPHGU-UHFFFAOYSA-N 207.277 1.370 0 50 BDAA C1=CC[C@H](CNCCN2CCOCC2)CC1 19735335 LTTZZFLHFAMTIU-ZDUSSCGKSA-N 224.348 1.265 0 50 BDAA Cc1c(Cl)cccc1S(N)(=O)=O 330993 JHIDHTQDDZCASD-UHFFFAOYSA-N 205.666 1.296 0 50 BDAA in-vitro COc1ccc(N2C[C@H](C(=O)O)CC2=O)cc1 112572 JIKAEHOGWAHVIJ-MRVPVSSYSA-N 235.239 1.133 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CCC[C@@H]2CNC[C@@H]21 4203949 LGEWGFOMLJQHLL-ZJUUUORDSA-N 226.320 1.605 0 50 BDAA in-vitro Cc1n[nH]c(C)c1Cc1ccc(C(=O)O)o1 4235022 NPBZTOKSEXKKAG-UHFFFAOYSA-N 220.228 1.909 0 50 BDAA in-vitro C=CC(=O)N[C@H](C1CC1)[C@@H]1CCCCO1 820436996 YDDGGFHGISDZPX-CMPLNLGQSA-N 209.289 1.636 0 50 BDAA O=C(O)c1ncnc2c1ccn2C1CC1 1857778225 PODPNJCPHSFOGS-UHFFFAOYSA-N 203.201 1.464 0 50 BDAA COC(=O)C[C@H]1CCCN1C(=O)OC(C)(C)C 39646255 LZYBAKVGAMQFLJ-SECBINFHSA-N 243.303 1.949 0 50 BDAA in-vitro CCN(Cc1cccnc1)C(=O)c1[nH]nnc1C 2325781993 LIZGVXLWDDUKBH-UHFFFAOYSA-N 245.286 1.170 0 50 BDAA NC(=S)c1ccc(OCC(F)(F)F)nc1 124561 BZHZAGDMGSMJNO-UHFFFAOYSA-N 236.218 1.657 0 50 BDAA CC(C)(C)OC(=O)N1CCCC[C@H]1CO 168912 PZTAGFCBNDBBFZ-VIFPVBQESA-N 215.293 1.768 0 50 BDAA in-vitro NC(=O)CSc1ccc(Cl)cc1 259705 YHZANKPQPBORBP-UHFFFAOYSA-N 201.678 1.917 0 50 BDAA CC[C@H](CO)NC(=O)c1ccc(OC)cc1 408587 BVPWWMVFLPXYGD-SNVBAGLBSA-N 223.272 1.196 0 50 BDAA Cn1cc(Cl)c(C(=O)NC2CCCC2)n1 467615 AEWMHZKRUKXXFH-UHFFFAOYSA-N 227.695 1.746 0 50 BDAA CCC(=O)c1ccc(OCCn2cncn2)cc1 618130 OGRXULSPTWFFOV-UHFFFAOYSA-N 245.282 1.950 0 50 BDAA COC(=O)C(C)(C)NC(=O)c1cccs1 613951 HOMHZUCEIKGEOR-UHFFFAOYSA-N 227.285 1.430 0 50 BDAA COc1ccc(CC(C)=O)c(OC)c1OC 2558113 HSCYFBGYMUIJSE-UHFFFAOYSA-N 224.256 1.844 0 50 BDAA Cc1cc(C)nc(N2CCC[C@H]2C(=O)O)n1 4753854 QYEOBTIRZQUURJ-VIFPVBQESA-N 221.260 1.147 0 50 BDAA CCN(C(=O)c1cccnc1NC)[C@@H]1CCOC1 310834568 ACYSOIPHGRBMEF-SNVBAGLBSA-N 249.314 1.374 0 50 BDAA CN[C@@H]1CCCN(C(=O)Cc2ccc(C)nc2)C1 133983893 HKWTXRIUOVZAIW-CYBMUJFWSA-N 247.342 1.143 0 50 BDAA O=C(OCc1ccccc1)N1C[C@H]2[C@H](O)[C@H]2C1 306516758 YZHMURXJGAUNBY-GDNZZTSVSA-N 233.267 1.246 0 50 BDAA CNC(=O)c1cscc1Br 306468718 NFJKESSKUVFHLL-UHFFFAOYSA-N 220.091 1.870 0 50 BDAA COCCCNC(=O)c1ccccc1C 2181337 GPEYHLVDUPJQCC-UHFFFAOYSA-N 207.273 1.761 0 50 BDAA COc1ccc(Cc2ccc(O)nn2)cc1 4023603 ZLIRFNNEVHTRBN-UHFFFAOYSA-N 216.240 1.782 0 50 BDAA Cc1ccnc(OCC(=O)NC2CCCCC2)n1 72446875 RCTIHSLWBLYUSC-UHFFFAOYSA-N 249.314 1.613 0 50 BDAA Cc1nnnn1Cc1cccc(C(F)F)c1 335782106 RZSMWNBEHCBKBA-UHFFFAOYSA-N 224.214 1.967 0 50 BDAA Cc1ccn(C)c1C(=O)N1CC[C@](C)(F)C1 335840694 RAFGSMITGGLRFG-LBPRGKRZSA-N 224.279 1.908 0 50 BDAA COc1cc(F)c(F)cc1NC(C)=O 336013760 CVRJPGCISBHOGQ-UHFFFAOYSA-N 201.172 1.932 0 50 BDAA COC1(CO)CCN(C(=O)OC(C)(C)C)CC1 43220671 AXXVKHFKOZNEOR-UHFFFAOYSA-N 245.319 1.395 0 50 BDAA O=C1CC[C@@H](c2ccc(C(=O)O)cc2)N1 238651030 LAFPNIUVRIVWTD-VIFPVBQESA-N 205.213 1.336 0 50 BDAA CCc1cc(C(=O)N2CC=C[C@H]2CC)cc(=O)[nH]1 97604059 ODMAOOLVBJVQID-GFCCVEGCSA-N 246.310 1.728 0 50 BDAA Cc1cccc(N[C@H]2CCNC2=O)c1F 182326467 QPUROVVASMULSF-VIFPVBQESA-N 208.236 1.435 0 50 BDAA Cc1occc1C(=O)N[C@@H](CN)C(C)(C)C 261530499 FKMFLAKIYKYGJI-JTQLQIEISA-N 224.304 1.691 0 50 BDAA COC(=O)c1cnc(F)c([C@@H]2CCOC2)c1 1772715875 HKVDSXMOBFSYMB-SSDOTTSWSA-N 225.219 1.511 0 50 BDAA O=C1NC[C@@H](COc2ccc(Cl)cc2)O1 1569002 IKRAQGBWVLSVKL-VIFPVBQESA-N 227.647 1.827 0 50 BDAA O=C(O)c1ncc(-c2cnc(C3CC3)o2)cn1 675069921 MOCSFGBWGOWWTP-UHFFFAOYSA-N 231.211 1.707 0 50 BDAA CCS(=O)(=O)Cc1ccn(C2CCCC2)n1 268600568 IGZKNGBEXINVHF-UHFFFAOYSA-N 242.344 1.933 0 50 BDAA Cc1ccc(OCC(=O)N2CCC[C@@H]2CN)cc1 214031485 ARQDGKGJLINZMT-GFCCVEGCSA-N 248.326 1.324 0 50 BDAA Brc1ccc(OC2CNC2)cn1 91692828 GWOLQNDRROKIBR-UHFFFAOYSA-N 229.077 1.195 0 50 BDAA in-vitro O=C(NNc1ncnc2cc(F)ccc12)C1CC1 170614865 UFTQVFOQTPAGEE-UHFFFAOYSA-N 246.245 1.622 0 50 BDAA COc1cc(CN2C[C@H](O)[C@@H](F)C2)ccc1F 1616109872 IFXSHCXEBAISAP-QWRGUYRKSA-N 243.253 1.349 0 50 BDAA Cc1ccc(C(=O)N2C[C@H]3[C@@H](O)C[C@H]3C2)s1 1857682612 KOEJWTIEJYLYJO-AEJSXWLSSA-N 237.324 1.509 0 50 BDAA S=C(NCc1ccco1)NC[C@H]1CCCO1 612827 JGEIDGRFUMKSQQ-SNVBAGLBSA-N 240.328 1.423 0 50 BDAA OCc1ccc(OC2CCOCC2)cc1 12370471 VFZJVDCLRTTYDL-UHFFFAOYSA-N 208.257 1.737 0 50 BDAA in-vitro Clc1ncccc1O[C@H]1CCCNC1 14631797 MTWIRWGGSHIDHZ-QMMMGPOBSA-N 212.680 1.866 0 50 BDAA in-vitro C[C@H]1CN(Cc2ccccc2)CC[C@@H]1N 26897155 MGTFEKWKCLDVNN-AAEUAGOBSA-N 204.317 1.856 0 50 BDAA in-vitro CCOC(=O)/C=C/I 32298862 AELYFQSZXFFNGP-ONEGZZNKSA-N 226.013 1.498 0 50 BDAA in-vitro COc1cccc(C=O)c1OCCn1ccnc1 19094074 LSRNZYARBYPHLY-UHFFFAOYSA-N 246.266 1.783 0 50 BDAA in-vitro CCOc1cccc2cc(C(=O)O)c(=O)oc12 84547 JMFDBVXPWUZBIE-UHFFFAOYSA-N 234.207 1.890 0 50 BDAA in-vitro O=C(CC(=O)C(F)(F)F)c1ccncc1 100247499 VVFWWIMDNOGGLM-UHFFFAOYSA-N 217.146 1.786 0 50 BDAA in-vitro CC(C)[C@H](NC(=O)c1cccs1)C(=O)O 187620 RXZNSDOUKYEHDZ-QMMMGPOBSA-N 227.285 1.587 0 50 BDAA in-vitro Cc1nc(Br)c2cnccn12 1655514 GBRDDLIUWYQWSE-UHFFFAOYSA-N 212.050 1.800 0 50 BDAA in-vitro OCc1ccc(N2CCC(O)CC2)cc1 2563769 HHSLCCVWYRRLNH-UHFFFAOYSA-N 207.273 1.140 0 50 BDAA in-vitro CC(C)[C@@H](C(=O)O)N1Cc2ccccc2C1=O 3884338 JULAETYRRYJIAR-NSHDSACASA-N 233.267 1.752 0 50 BDAA in-vitro CNC(=O)Cc1sc(-c2cc[nH]n2)nc1C 1875321691 RIDMLYMXRLRYOF-UHFFFAOYSA-N 236.300 1.130 0 50 BDAA Cc1cn(C)nc1CN[C@@]12CCC[C@@H]1NCC2 1775962444 LASVSDKYLCOZCZ-QWHCGFSZSA-N 234.347 1.103 0 50 BDAA COC[C@@H](C)Nc1n[nH]c(-c2cccnc2)n1 1775987532 QMDCLQUETAEOQR-MRVPVSSYSA-N 233.275 1.314 0 50 BDAA Cc1ccoc1C(=O)N(C)C1CCC(O)CC1 252551102 UAGLDXZGOZVSSX-UHFFFAOYSA-N 237.299 1.964 0 50 BDAA CCCCN(CCO)c1ncnc2[nH]ccc12 266117268 LMBANEVEWLIDQU-UHFFFAOYSA-N 234.303 1.557 0 50 BDAA CC(=O)N1C(=O)/C(=C\c2cccnc2)N=C1S 6781062 OSERUUXVQYDZLX-WEVVVXLNSA-N 247.279 1.097 0 50 BDAA CC(C)(O)CC(=O)OCc1ccccc1 147511840 FTKCCDPEUUKTKD-UHFFFAOYSA-N 208.257 1.891 0 50 BDAA O=C(N[C@H]1C[C@H]1[C@H]1C[C@H]1C(=O)O)[C@@H]1C[C@@H]2C[C@@H]2C1 1875310889 GELAOIAWVUMKTM-HSBJXMDPSA-N 249.310 1.258 0 50 BDAA CCC[C@@H]1CN=C(N(C)Cc2ccoc2)N1 2325771385 HHOVWPDOTSZQNF-LLVKDONJSA-N 221.304 1.839 0 50 BDAA c1cc(CNC2=NC[C@@H]3CCCCN23)sn1 2325771466 ZQKPYAQVEHDIFE-VIFPVBQESA-N 236.344 1.457 0 50 BDAA CCc1c(O)c2c([nH]c1=O)CC(C)(C)CC2=O 6493535 ZTEASBKASOXFIQ-UHFFFAOYSA-N 235.283 1.798 0 50 BDAA Fc1cccc(NC(=S)N2CCOCC2)c1 72408 NBJRLUSHKPNWRT-UHFFFAOYSA-N 240.303 1.855 0 50 BDAA CC[C@@H](CO)NC(=O)c1ccccc1C 383774 LXRWJNWLWDQRPG-JTQLQIEISA-N 207.273 1.496 0 50 BDAA COCC(=O)Nc1ccccc1C(=O)OC 363470 ZQSAWKDSWWJRGP-UHFFFAOYSA-N 223.228 1.058 0 50 BDAA C[C@H]1CNC(=S)N(c2ccccc2)[C@H]1O 390836 MTLVYJSPEQQYHY-WPRPVWTQSA-N 222.313 1.336 0 50 BDAA CC(C)Oc1ccc(C(=O)NCC(=O)O)cc1 435683 YDKJMFDJOJQCSO-UHFFFAOYSA-N 237.255 1.288 0 50 BDAA COC(=O)c1cc2cccc(OC)c2oc1=O 1454902 BRNVLTHNZLNVJJ-UHFFFAOYSA-N 234.207 1.588 0 50 BDAA O=C(O)c1ccc[n+](Cc2ccccc2)c1 1871889 AVWFAACIXBQMBF-UHFFFAOYSA-O 214.244 1.721 0 50 BDAA CCCCNC(=O)CC(=O)NCCCC 2022016 UVWGCLFGWOUYMS-UHFFFAOYSA-N 214.309 1.209 0 50 BDAA CC[C@@H](Cc1ccc2c(c1)OCO2)NC 2572819 USWVWJSAJAEEHQ-JTQLQIEISA-N 207.273 1.956 0 50 BDAA in-vitro CCOC(=O)[C@@H]1COc2ccccc2O1 3885917 DDIGEMWIKJMEIU-JTQLQIEISA-N 208.213 1.390 0 50 BDAA C[C@@H](c1ccccc1)[C@@H](CC(=O)O)C(=O)O 4728584 FDXVETHETURZLC-WCBMZHEXSA-N 222.240 1.966 0 50 BDAA CCNS(=O)(=O)c1ccc(OC)c(NC)c1 8794050 KRHFRQNRVQQGAP-UHFFFAOYSA-N 244.316 1.035 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@H]2C(C(=O)O)[C@H]2C1 100043809 GYEQQDCMLKKYGG-BQBZGAKWSA-N 227.260 1.184 0 50 BDAA CCn1c(=O)cc(O)c2cc3c(cc21)OCO3 104710229 JNHAMWSIXRPXMP-UHFFFAOYSA-N 233.223 1.456 0 50 BDAA CC(C)(C)/C=C/C(=O)N1CCC[C@H](C(=O)O)C1 136120048 WIKFQZPYXSMJLF-FGEFZZPRSA-N 239.315 1.912 0 50 BDAA O=C1CN(C(=O)OCc2ccccc2)C1 26894649 VLMMTGKGDOAYER-UHFFFAOYSA-N 205.213 1.208 0 50 BDAA Fc1ccccc1[C@@H]1NCC[C@@H]2N=CN[C@@H]21 19804926 CUGLGYBRHHCWRK-SRVKXCTJSA-N 219.263 1.229 0 50 BDAA CCC(CC)(CNC(=O)c1ccon1)C(=O)O 137631948 RDDIJVCGGDXXBO-UHFFFAOYSA-N 240.259 1.295 0 50 BDAA COc1cc(Br)c(OC)cn1 215570017 UAMAUBNZVNEDQB-UHFFFAOYSA-N 218.050 1.861 0 50 BDAA COC(=O)C(C)(C)[C@H](O)c1ccccc1 71773301 FEXPAJSNUASWDX-SNVBAGLBSA-N 208.257 1.919 0 50 BDAA C[C@H]1CC[C@@H](NCCN2CCOCC2)C1 22455239 HAFDVCGIMRQIPE-NWDGAFQWSA-N 212.337 1.097 0 50 BDAA Nc1cc(I)ccc1O 34317593 JRCVKCSFJNERAW-UHFFFAOYSA-N 235.024 1.579 0 50 BDAA Cc1cnc([C@H](C)NC(=O)c2c[nH]nn2)s1 125204368 XIVMLEJEFOFOEY-LURJTMIESA-N 237.288 1.061 0 50 BDAA Cc1noc(C(C)(C)NC(=O)c2cccnc2)n1 284940350 PNDDIZIDLNFFFA-UHFFFAOYSA-N 246.270 1.438 0 50 BDAA O=C(NC1CC1)N1C[C@@H]2CCCC[C@H]2C1 175623519 UZVZJCSFBKMZIB-UWVGGRQHSA-N 208.305 1.980 0 50 BDAA COc1cccc(NC2(C(=O)O)CC2)c1 222075094 QKDZYGSMGLXCTD-UHFFFAOYSA-N 207.229 1.724 0 50 BDAA CC(=O)[C@H](C#N)c1ccc([N+](=O)[O-])cc1 149438128 KIMUGGKWRRYWDE-JTQLQIEISA-N 204.185 1.791 0 50 BDAA CNC[C@H]1CCc2nc(C(F)(F)F)cn2C1 231341575 YMXLVISHWRLDKX-SSDOTTSWSA-N 233.237 1.684 0 50 BDAA Cc1nnc(N2C[C@@H](C)[C@](O)(C(C)C)C2)s1 91636649 WXBCERRCWJCTAD-LDYMZIIASA-N 241.360 1.690 0 50 BDAA CCOC(=O)Cc1ccc2nccnc2c1 95628621 XQDDZGLTYPDZOI-UHFFFAOYSA-N 216.240 1.735 0 50 BDAA CC[C@@]1(c2ccccc2)C(=O)NC(=O)N(C)C1=O 95660919 ALARQZQTBTVLJV-CYBMUJFWSA-N 246.266 1.043 0 50 BDAA world Cc1cc(NCCNc2cccnc2)nc(N)n1 91644105 FCEKZJLEFMSZKH-UHFFFAOYSA-N 244.302 1.286 0 50 BDAA CCN(CCn1cccn1)Cc1ccn(CC)n1 252479544 BHHGLQJNOSNCJV-UHFFFAOYSA-N 247.346 1.622 0 50 BDAA COC(OC)c1ccc2c(N)n[nH]c2c1 252483836 FJPVZIUSZGCCMD-UHFFFAOYSA-N 207.233 1.437 0 50 BDAA O=C(O)c1cnc(CC2CCNCC2)s1 258200334 TVVYMNVDVCUGBT-UHFFFAOYSA-N 226.301 1.383 0 50 BDAA N[C@H](CC1CC1)[C@@]1(O)CCCSC1 958528845 WOPFLJWDUSPCRF-NXEZZACHSA-N 201.335 1.372 0 50 BDAA C[C@H]1CN(CCC(=O)O)CC[C@]1(O)C1CCC1 1565513329 IDVJZMSKSTUGLP-GXFFZTMASA-N 241.331 1.334 0 50 BDAA Cc1cc2n[nH]c(=O)n2cc1Br 95616395 OSBMVOFCIXXFCZ-UHFFFAOYSA-N 228.049 1.094 0 50 BDAA in-vitro Cc1cc(=NC(=O)[C@H]2CCCO[C@H]2C)c(C)c[nH]1 408474328 QBUYMCICUGNSMN-RYUDHWBXSA-N 248.326 1.874 0 50 BDAA CSC[C@@]1(O)CCN(C(=O)OC(C)(C)C)C1 585118083 AQCOZZXDXWNFLE-LLVKDONJSA-N 247.360 1.721 0 50 BDAA Cc1nc(C)c(CN2C[C@H](N)C3(CCC3)C2)o1 1775961208 GOFVSEAYTKGLDW-LBPRGKRZSA-N 235.331 1.605 0 50 BDAA Cn1ncc2c1CN(C(=O)Nc1cccnc1)C2 1185677536 MEKMNPHROOSTHX-UHFFFAOYSA-N 243.270 1.363 0 50 BDAA COc1ccc(-c2nnc(N)s2)cc1 64572 UJBCFMCQLVRXBQ-UHFFFAOYSA-N 207.258 1.796 0 50 BDAA in-vitro COC(=O)CNC(=O)OCc1ccccc1 2003721 DZYBBBYFLOPVOL-UHFFFAOYSA-N 223.228 1.086 0 50 BDAA in-vitro CNC[C@H]1CCCN1C(=O)COc1ccccc1 122574428 VQXKMGVESPEGKK-GFCCVEGCSA-N 248.326 1.276 0 50 BDAA O=C(c1cnc[nH]1)N1CCC[C@H]1c1cccnc1 335777277 RUEXIYBBYJMKOV-LBPRGKRZSA-N 242.282 1.782 0 50 BDAA CSc1ccccc1-c1[nH][nH]c(=O)c1CCN 12404721 RZRWAGUDAGNTJF-UHFFFAOYSA-N 249.339 1.593 0 50 BDAA in-vitro Cn1cnnc1Sc1ccc(C=O)o1 19093588 KMBWSLQWLYHFMA-UHFFFAOYSA-N 209.230 1.372 0 50 BDAA in-vitro COc1ccc(C(=O)N2CCCN(C)CC2)cc1 6728612 GGBOEBZFXBGDIS-UHFFFAOYSA-N 248.326 1.473 0 50 BDAA O=C(OCc1ccccc1)N1C[C@H]2NC[C@@H]2C1 16697397 BCONCMOUSFKNCK-VXGBXAGGSA-N 232.283 1.227 0 50 BDAA Cc1ccsc1CNCCN1CCOCC1 19871626 BBWANXJRQSIFJY-UHFFFAOYSA-N 240.372 1.478 0 50 BDAA N[C@@H](CC1CCCCC1)[C@@H]1COCCO1 161496026 WRUSSQDCGCXMEA-RYUDHWBXSA-N 213.321 1.700 0 50 BDAA CC(C)OCCN(C)C[C@H]1CCCCO1 126081052 SFIKUNKRTFBZKN-GFCCVEGCSA-N 215.337 1.912 0 50 BDAA CC[C@@H]1CNC(=O)c2cc(Br)cn21 1857778549 VRUSBWFRCWCFFH-SSDOTTSWSA-N 243.104 1.945 0 50 BDAA C=CC(=O)NC[C@@H]1CC(C)(C)CC[C@@H]1O 1875369101 QHZDEAUGFRBDED-UWVGGRQHSA-N 211.305 1.476 0 50 BDAA C=CC(=O)NC[C@H]1CCc2nnc(C(C)C)n2C1 1875365985 IHIFLNMQOQLCLQ-SNVBAGLBSA-N 248.330 1.266 0 50 BDAA COC(=O)c1ncncc1Br 40448867 XUPQZWPAEGFTMN-UHFFFAOYSA-N 217.022 1.026 0 50 BDAA in-vitro COC(=O)[C@@H]1CCn2c(CC(C)C)nnc2C1 259399531 BFYOOGMDIRXRAA-SECBINFHSA-N 237.303 1.212 0 50 BDAA O=C(O)[C@H]1CC(=O)N(c2ccc3[nH]ncc3c2)C1 67675551 JOHFEJQWXAGOML-QMMMGPOBSA-N 245.238 1.000 0 50 BDAA O=C1[C@H]2C[C@@H]2C(=O)N1CC1CC(F)(F)C1 335601204 BSVWJXHSSPNZLE-BQBZGAKWSA-N 215.199 1.037 0 50 BDAA Nc1cc(C(=O)NCC[C@H]2CC=CCC2)[nH]n1 706923191 HAEFWVWIFNORST-VIFPVBQESA-N 234.303 1.468 0 50 BDAA CN(C[C@H]1CCOC1)C1CSCCSC1 584885612 ACCPCQUHFOVLCP-SNVBAGLBSA-N 247.429 1.803 0 50 BDAA Cc1nnc(NCc2cnc3n2CCC3)nc1C 719865934 UTZDOHMIDHCUSG-UHFFFAOYSA-N 244.302 1.243 0 50 BDAA Cc1noc(C)c1CN1CC[C@@H]2NCCC[C@@H]2C1 1237384814 YSJRDUBYMSZFRD-OCCSQVGLSA-N 249.358 1.865 0 50 BDAA CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)C(=O)O)C1 309525521 AYZQLPIYBLVEQE-QPUJVOFHSA-N 225.288 1.498 0 50 BDAA CC[C@@H](COC)n1cc(-c2ccccn2)nn1 2325772759 BKNHDUUDFDTFQM-JTQLQIEISA-N 232.287 1.938 0 50 BDAA O=C1CCc2cc3c(cc2O1)OC(=O)CC3 40587 IKOZXYXIXSYITL-UHFFFAOYSA-N 218.208 1.390 0 50 BDAA CCS(=O)(=O)N[C@H](C)CCc1ccccc1 371917 HVCOCEFZYAORAF-LLVKDONJSA-N 241.356 1.947 0 50 BDAA NC(=O)CSc1nccc(-c2ccccc2)n1 3077200 FIIDHISDQWXWKD-UHFFFAOYSA-N 245.307 1.721 0 50 BDAA O=C(O)[C@H]1CCc2nc(Cl)nc(Cl)c2C1 4429900 IGTFBKKBTPDJCU-BYPYZUCNSA-N 247.081 1.973 0 50 BDAA COC(=O)[C@H]1C(=O)CC(=O)C[C@H]1c1ccccc1 100096768 AUZLBHFNOOBPJL-WCQYABFASA-N 246.262 1.491 0 50 BDAA COC[C@@H](C)NCc1ccccc1-n1cncn1 65406650 ZXXDZSVRCVQGKT-LLVKDONJSA-N 246.314 1.392 0 50 BDAA C[C@]1(CCn2cccn2)NCCc2[nH]cnc21 65375589 MXKDAYYQYVPSDG-GFCCVEGCSA-N 231.303 1.057 0 50 BDAA C[C@H]1CN(C(=O)Cc2cccs2)C[C@@H](C)O1 12410441 QFTWYKRKYBJFNQ-AOOOYVTPSA-N 239.340 1.926 0 50 BDAA C=CC(=O)N1CCC[C@@H]1c1cc(C)on1 328597234 GCHOVKKHJQFTGM-SNVBAGLBSA-N 206.245 1.833 0 50 BDAA NC(=O)c1cc(F)ccc1C(F)(F)F 2560173 AOSNFNZCKPANLM-UHFFFAOYSA-N 207.126 1.943 0 50 BDAA in-vitro CN(CC(F)F)C(=O)Nc1nccs1 171718544 NWAQHHRMXJCXFX-UHFFFAOYSA-N 221.232 1.872 0 50 BDAA COc1ccc(=O)n(-c2ccccc2)n1 6700748 VMMJYNGWIICDLI-UHFFFAOYSA-N 202.213 1.241 0 50 BDAA CC(C)(C)OC(=O)NCCc1c[nH]cn1 31905924 AZYDWKHQWJEWGN-UHFFFAOYSA-N 211.265 1.477 0 50 BDAA COC[C@@H](O)CN[C@@H](C)c1ncc(C)s1 126124031 BOIQJFPLRXJGRH-IUCAKERBSA-N 230.333 1.109 0 50 BDAA Cc1cc(C(=O)N[C@@H](C)C(C)(F)F)on1 335470186 DQSGXSMIJRLWRV-LURJTMIESA-N 218.203 1.757 0 50 BDAA O=c1c(Br)c[nH]c2cnccc12 222158474 CISLSYOJOUTPMZ-UHFFFAOYSA-N 225.045 1.686 0 50 BDAA CN1CC[C@H](N(C)Cc2ccc(C(=O)O)cc2)C1 86725386 SWPXXWVNIGJJRZ-ZDUSSCGKSA-N 248.326 1.521 0 50 BDAA COC(=O)Cc1cc(=O)[nH]c2c(C)cccc12 144473636 SPUCEYXCRIUDSH-UHFFFAOYSA-N 231.251 1.552 0 50 BDAA N[C@H](Cc1cc(F)c(Cl)c(F)c1)C(=O)O 96029417 DAAWRQXSPDLJGK-SSDOTTSWSA-N 235.617 1.573 0 50 BDAA Cc1cnc([C@H](C)NC(=O)c2ccn(C)c2C)[nH]1 534674576 SHEQPFVKXIPMQF-VIFPVBQESA-N 246.314 1.856 0 50 BDAA Cn1cc[n+](CCCCCC[S@](C)=O)c1 96024080 GLOCUOKWMXFRIJ-OAHLLOKOSA-N 229.369 1.252 0 50 BDAA in-vitro CC(C)n1nccc1C(=O)N[C@@H](C)c1ncon1 272146518 FNIUGXKYCJQXHV-QMMMGPOBSA-N 249.274 1.338 0 50 BDAA Cc1cc(C(=O)NCC(F)(F)F)cnn1 276118790 XOZFCNFQTHJAKF-UHFFFAOYSA-N 219.166 1.077 0 50 BDAA O=C(NC1(CCO)CCCC1)c1ccns1 687327890 QKGSECLTAGJDJP-UHFFFAOYSA-N 240.328 1.568 0 50 BDAA CCCCNC(=O)N1CCN(CCC)CC1 6726128 ORSNYNCVDQOHHR-UHFFFAOYSA-N 227.352 1.524 0 50 BDAA COc1ccc([C@@H]2CC[C@@H]2N[C@H](C)CO)cc1 1615572274 RIVZYXZRIKJSIJ-SWHYSGLUSA-N 235.327 1.912 0 50 BDAA C[C@@H]1C(=O)N(Cc2cccc(O)c2)C(=O)N[C@@H]1C 1615549229 QDSIJWXQMJEAAG-DTWKUNHWSA-N 248.282 1.469 0 50 BDAA CC[C@H](C)C(=O)N1CCCc2cnn(C)c21 1615587466 MOYUHSCVKCPEQZ-VIFPVBQESA-N 221.304 1.745 0 50 BDAA COc1cc(NC(=O)CC(C)=O)cc(OC)c1 564260 XAALNGBIVYRYEA-UHFFFAOYSA-N 237.255 1.621 0 50 BDAA in-vitro CCc1cccnc1C(=O)N[C@H]1CC[C@H](CN)C1 423732893 AVPCULWMSIYIKC-JQWIXIFHSA-N 247.342 1.501 0 50 BDAA Cc1ccc(C(C)(C)NCc2cn(C)nn2)cn1 330827214 RYRKSJHPVJPGES-UHFFFAOYSA-N 245.330 1.543 0 50 BDAA O=C(O)[C@H]1Cc2cc(Br)cnc2C1 238659886 HRTOINWFTUWXRA-LURJTMIESA-N 242.072 1.644 0 50 BDAA Cc1cnc(NCc2nonc2C)nc1N(C)C 1704342214 KQTNLYSHGWBOQM-UHFFFAOYSA-N 248.290 1.155 0 50 BDAA NC1(C(=O)Nc2cccc3cn[nH]c23)CCC1 147761631 LKQGYXBBVCJEKB-UHFFFAOYSA-N 230.271 1.383 0 50 BDAA CC(C)(C)OC(=O)N1CCC2(CCNCC2)C1 26896696 NFNCPNAVNRBDOU-UHFFFAOYSA-N 240.347 1.997 0 50 BDAA in-vitro N[C@@H]1CN(Cc2ccccc2)C(=O)C12CC2 34546371 LHEHAUPMESDYCV-LLVKDONJSA-N 216.284 1.136 0 50 BDAA in-vitro CC[C@]1(C(=O)NC[C@@H](C)SC)CCNC1 122372057 JJQFPSZRFOBAOO-KOLCDFICSA-N 230.377 1.244 0 50 BDAA COC(CNc1ncnc2ccccc12)OC 11848532 KICFIFLWEBCAOD-UHFFFAOYSA-N 233.271 1.661 0 50 BDAA CS(=O)(=O)c1ccc2[nH]c(C(=O)O)cc2c1 19738623 OMDMAZNVKWBUDD-UHFFFAOYSA-N 239.252 1.270 0 50 BDAA CCCn1nc(C)nc1-c1cccc2nn[nH]c12 1857732731 DDWHQZFDGGSTEM-UHFFFAOYSA-N 242.286 1.935 0 50 BDAA NC(=O)c1cc(Br)ccc1O 400551 MRMOPHYFXXZTFN-UHFFFAOYSA-N 216.034 1.254 0 50 BDAA in-vitro C=CC(=O)N1CCC[C@H](c2nnc3n2CCC3)C1 848978910 BMTQFHQMABPZGT-JTQLQIEISA-N 246.314 1.116 0 50 BDAA C[C@H](F)CNc1nccc(-n2ccnc2)n1 1875273476 ABORVGXBHQCENY-QMMMGPOBSA-N 221.239 1.432 0 50 BDAA COC[C@@H](O)CS[C@@H]1CCSC1 1875318765 VYFNSUOPEGFYPY-HTQZYQBOSA-N 208.348 1.232 0 50 BDAA CNC(=O)c1csc(-c2cn[nH]c2)c1 1875321704 RUMSUVSWNLCWNF-UHFFFAOYSA-N 207.258 1.498 0 50 BDAA CC1(CCNCc2ccsc2)OCCO1 135001729 IDUVPYZYBBJVQW-UHFFFAOYSA-N 227.329 1.991 0 50 BDAA C[C@H]1CO[C@H](C(=O)NCc2ccco2)C1 887576617 VAFYIRMBUIBZER-SCZZXKLOSA-N 209.245 1.321 0 50 BDAA C=CC(=O)NC[C@@H]1CCCc2cccnc21 1776007250 FXLBKVIGXHGWIO-NSHDSACASA-N 216.284 1.804 0 50 BDAA C=CC(=O)N1CCCC[C@H]([C@H]2CCOC2)C1 899226233 NTXSEQYITOGWLJ-RYUDHWBXSA-N 223.316 1.838 0 50 BDAA CCn1cc(CNc2ncc(C)cc2C)nn1 404472008 RQLCMLBTBWVSEZ-UHFFFAOYSA-N 231.303 1.922 0 50 BDAA C[C@H](NCc1ccc2nc[nH]c2c1)C(C)(C)O 604765626 VJSRBMFWYDUXJW-VIFPVBQESA-N 233.315 1.812 0 50 BDAA O=C(C1CC1)N1CC[C@H]([C@@H]2CCOC2)C1 335234485 YVMKKECKMRDFCC-WDEREUQCSA-N 209.289 1.281 0 50 BDAA Cc1cnn([C@H]2CCCN([C@H]3CCOC3)C2)c1 336552836 BJSMLNBNRZYSJX-STQMWFEESA-N 235.331 1.617 0 50 BDAA O[C@@H]1CN(Cc2ccsc2)C[C@H]1F 952977167 PFZKTCUJUHRKTE-RKDXNWHRSA-N 201.266 1.263 0 50 BDAA OCCNCc1cc(-c2cncnc2)ccc1F 2325776418 KQESXAMWVLZBKG-UHFFFAOYSA-N 247.273 1.365 0 50 BDAA COC(=O)CCC(=O)Nc1cccc(C(C)=O)c1 125384 AAHACDZDADVTNP-UHFFFAOYSA-N 249.266 1.781 0 50 BDAA C1CCN(C[C@H]2COC3(CCCC3)O2)C1 185906 HMMOFZMGSCGOHZ-NSHDSACASA-N 211.305 1.768 0 50 BDAA CNC(=O)n1c(=O)sc2ccccc21 209197 MZLFGHSNECERNQ-UHFFFAOYSA-N 208.242 1.251 0 50 BDAA COC(=O)Cn1c2ccccc2n2nc(C)nc12 266105 RAJQHMQKYCCPIW-UHFFFAOYSA-N 244.254 1.165 0 50 BDAA Cc1c(C(=O)O)c(=O)n(-c2ccccc2)n1C 393980 DHFYEFAILLBNHD-UHFFFAOYSA-N 232.239 1.183 0 50 BDAA in-vitro CCC(=O)Nc1nnc(SC)s1 363790 PEETXKMATPTMBV-UHFFFAOYSA-N 203.292 1.609 0 50 BDAA O=S(=O)(O)c1ccnc2ccccc12 2580895 UJRYDUDEJGXDNA-UHFFFAOYSA-N 209.226 1.482 0 50 BDAA in-vitro CC[C@H]1COCc2nnc(Cc3cccnc3)n21 2356166352 UOLREPZYXOBKMK-NSHDSACASA-N 244.298 1.745 0 50 BDAA CN(C)Cc1noc(CCc2cccnc2)n1 67743766 RXUUDAAFFRKIGN-UHFFFAOYSA-N 232.287 1.311 0 50 BDAA Cc1ccc(NC(=O)CN2CCNCC2)cc1C 23291844 CQPLOGSDGJLCPY-UHFFFAOYSA-N 247.342 1.147 0 50 BDAA CCCSCCN[C@H]1CCCNC1 67725785 GLKZIKPDZSREDR-JTQLQIEISA-N 202.367 1.471 0 50 BDAA O=C(O)Cn1c([C@H]2CCOC2)nc2cccnc21 66346521 YZRJRPSMVIVWFW-QMMMGPOBSA-N 247.254 1.020 0 50 BDAA Cn1nnnc1SCCSC(C)(C)C 253393271 XWEKMYKSSKIHJE-UHFFFAOYSA-N 232.378 1.834 0 50 BDAA CCCCNc1cc(Cl)nc(N)n1 1608684 USOQULOSUZEEKY-UHFFFAOYSA-N 200.673 1.924 0 50 BDAA in-vitro O=C(O)c1cnc2cc(Br)nn2c1 217391365 GSDGBKOTHSRDBL-UHFFFAOYSA-N 242.032 1.190 0 50 BDAA COc1ccc(OC)c(CNC[C@@H](C)O)c1 3882475 KXWPNTWPSSTMTJ-SECBINFHSA-N 225.288 1.174 0 50 BDAA CS(=O)(=O)c1c(F)ccc(F)c1F 34538918 WTCOYZMVHLPYDN-UHFFFAOYSA-N 210.176 1.507 0 50 BDAA OC[C@H](CNc1ncccc1F)[C@@H]1CCOC1 280912937 HRPJZBVFXZKIFB-ZJUUUORDSA-N 240.278 1.278 0 50 BDAA NC(=O)[C@@H](c1ccccc1)[C@H]1CCCCN1 5934230 LJLMNWPXAYKPGV-NEPJUHHUSA-N 218.300 1.398 0 50 BDAA biogenic,in-vitro C[C@@H]1CNCC[C@@H]1CNC(=O)OC(C)(C)C 129789694 ALMDMKAJRBAOCD-NXEZZACHSA-N 228.336 1.757 0 50 BDAA CC(C)n1[nH]cnc1=NC(=O)c1cncc(F)c1 425603963 DKLJNFBIEOVRST-UHFFFAOYSA-N 249.249 1.067 0 50 BDAA COC[C@H](C)n1cnc2sc(C)cc2c1=O 32561906 HLEAUFLVKKEPPP-ZETCQYMHSA-N 238.312 1.974 0 50 BDAA Brc1cncc2c1CNCC2 215222532 GNCYHEMVUDHFFV-UHFFFAOYSA-N 213.078 1.490 0 50 BDAA in-vitro CCS[C@H]1CC[C@H](N(C)C(=O)CCCN)C1 236911879 BHIQIJVMILVXAA-QWRGUYRKSA-N 244.404 1.858 0 50 BDAA Cc1cc(C(=O)NCCC[C@H]2CCOC2)[nH]n1 71415704 NHPCDPOTOXTFEJ-JTQLQIEISA-N 237.303 1.265 0 50 BDAA CO[C@@H]1C[C@@H](CO)N(c2ccc(Cl)cn2)C1 284665562 YDEAYCDLRVKAEM-VHSXEESVSA-N 242.706 1.321 0 50 BDAA COC(=O)C1([C@@H](O)C2CCCCC2)CC1 45071746 MVWJJWYXERZADX-JTQLQIEISA-N 212.289 1.881 0 50 BDAA Cc1ccc([S@](C)=O)c(CC(=O)O)c1 44126127 NFQVKEXYECATCM-CQSZACIVSA-N 212.270 1.360 0 50 BDAA O=Cc1cccc(Br)c1C(=O)O 145680503 GQQBKVTXUMVLLO-UHFFFAOYSA-N 229.029 1.960 0 50 BDAA Oc1nc(O)c2ncc(Br)cc2n1 145346600 QSVWZZNZIHAZCK-UHFFFAOYSA-N 242.032 1.199 0 50 BDAA CC(=O)NC1CN(C[C@@H]2C(C)=CCC[C@H]2C)C1 253430277 KMAVLBBZELBFIT-BXUZGUMPSA-N 236.359 1.799 0 50 BDAA CCC1CCC(N)(CNC(=O)NC(C)C)CC1 725255166 UQTZXAMEEJYQFW-UHFFFAOYSA-N 241.379 1.992 0 50 BDAA CCOCCOc1nccc(Br)n1 725345439 QDZXAFDVMVUOCY-UHFFFAOYSA-N 247.092 1.654 0 50 BDAA CC(C)(C)OC(=O)N1CCCC12CNC2 44137632 XKASCTCECDLMSI-UHFFFAOYSA-N 212.293 1.359 0 50 BDAA in-vitro CC[C@H](NC(=O)C1(N)CC1)c1ccc(OC)cc1 71439852 VRARUIWOCZKOGM-LBPRGKRZSA-N 248.326 1.754 0 50 BDAA CSC[C@H]1CCCN1c1ncc(F)cn1 269487166 NHXNQFYVRLRWPH-SECBINFHSA-N 227.308 1.948 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@H](F)C[C@@H](CO)C1 79036415 ADBCBWSBSVSRHK-BDAKNGLRSA-N 233.283 1.574 0 50 BDAA in-vitro CC[C@H](C)NC(=O)[C@@H](F)C(=O)N[C@H](C)CC 585089446 NGNNTGXZMSSZAT-BRPSZJMVSA-N 232.299 1.154 0 50 BDAA Cc1ccnc(NC(=O)[C@H]2CCCO[C@@H]2C)n1 194683826 LTAPWKDEECTTCB-ZJUUUORDSA-N 235.287 1.539 0 50 BDAA C=CC(=O)N[C@@H]1[C@@H]2CCO[C@@H]2C12CCCC2 712915638 OBDZCINNGONIBK-WCQGTBRESA-N 221.300 1.636 0 50 BDAA CC[C@H]1CN(c2ccncc2F)CCN1C 1506414392 PJUMRLCPINZQMT-JTQLQIEISA-N 223.295 1.751 0 50 BDAA CC(C)n1cnnc1[C@H](C)N=c1cc[nH]cc1F 1529180620 MIMUGRUBKLQVER-VIFPVBQESA-N 249.293 1.988 0 50 BDAA C[C@H]1CC[C@@H](CNC(=O)C(F)(F)F)NC1 149005117 QOPYNRISQDNKJL-BQBZGAKWSA-N 224.226 1.053 0 50 BDAA CC(C)(C)OC(=O)N1CCC(F)(CN)CC1 32914993 FCYNTMBZASDPHJ-UHFFFAOYSA-N 232.299 1.684 0 50 BDAA in-vitro C=CC(=O)NC(NC(=O)C=C)c1ccc(F)cc1 5094774 CIMFBENGVSWKNS-UHFFFAOYSA-N 248.257 1.429 0 50 BDAA Cc1ccc(C(=O)N2CCC[C@H]2C(=O)O)cc1 11890700 XXIZSXAVJZFQFI-NSHDSACASA-N 233.267 1.684 0 50 BDAA O=C(O)COc1cccc(/C=C/[N+](=O)[O-])c1 2821674 CDBQETHZTGGQQM-SNAWJCMRSA-N 223.184 1.397 0 50 BDAA NCCCC[C@H](CC(F)(F)F)C(=O)O 164839780 HADIFBBETYYENE-ZCFIWIBFSA-N 213.199 1.769 0 50 BDAA Brc1ccc(-n2cnnn2)cc1 55393 SFMSAALWEDCZFB-UHFFFAOYSA-N 225.049 1.425 0 50 BDAA in-vitro Cc1cccc(N2CC[C@H](C(=O)O)C2=O)c1 2520437 CDYNQYZODLGTJT-JTQLQIEISA-N 219.240 1.433 0 50 BDAA in-vitro C=CC(=O)Nc1cc([C@H]2CCCO2)nn1C 863971206 JCBMQPHQPXZRSV-SECBINFHSA-N 221.260 1.396 0 50 BDAA C=CC(=O)NCc1ccc2cncn2c1 863970961 ZWFWQYUWHAESNH-UHFFFAOYSA-N 201.229 1.137 0 50 BDAA CCC1(CNC(=O)[C@]2(CO)CCCO2)CCC1 1875274895 ZWGQUTMTLPIXOL-CYBMUJFWSA-N 241.331 1.224 0 50 BDAA O=C(C1=C[C@H]2CCCCC[C@H]12)N1CC[C@H](O)C1 1875306561 KHSKKUUONVDYOL-WOPDTQHZSA-N 235.327 1.716 0 50 BDAA C/C(=C\C(=O)OCCCC(N)=O)C(C)C 1775998511 YAEQHZXUQLOHMV-VQHVLOKHSA-N 213.277 1.397 0 50 BDAA O=c1cc([C@@H]2CCOC2)[nH]c(-c2ccco2)n1 1776003675 DAMDQLJUXWLKDQ-MRVPVSSYSA-N 232.239 1.534 0 50 BDAA O=C(O)CCCC(=O)NCCC1(O)CCCC1 403112198 IGCNZJBCFOYUNW-UHFFFAOYSA-N 243.303 1.053 0 50 BDAA CC(C)(C)C[C@H](NC(=O)c1ncc[nH]1)C(=O)O 909873062 FJFLNJPTDJXONJ-ZETCQYMHSA-N 239.275 1.029 0 50 BDAA Cc1nn(C)cc1CNC(=O)c1cccc(F)c1 97958 ZBPDHYJQLWVUJX-UHFFFAOYSA-N 247.273 1.798 0 50 BDAA OCC/C=C/CCO[C@H]1CCCCO1 1710040 GDWHTYMAERZJCX-FMBMQGQPSA-N 200.278 1.858 0 50 BDAA Cc1cc(C)cc(N2C(=O)CC(=O)NC2=O)c1 2969509 CRSYLPIKGMRQOP-UHFFFAOYSA-N 232.239 1.276 0 50 BDAA OC[C@H]1CCCN1Cc1ccccc1F 2489814 UHAQAHSKJYEAMW-LLVKDONJSA-N 209.264 1.782 0 50 BDAA COC(C)(C)[C@H]1N=C(c2ccccc2)OC1=O 3091290 YAZGZHIAYXDHRA-JTQLQIEISA-N 233.267 1.784 0 50 BDAA COC[C@@H](C)N/C=C1\C(=O)Nc2ccccc21 6552898 SITBEYWLKFHUGV-MDXIRLPMSA-N 232.283 1.604 0 50 BDAA CC(C)Oc1ccccc1CN1CCNCC1 22752514 UFOUCZAOCSAYOA-UHFFFAOYSA-N 234.343 1.879 0 50 BDAA O=C(O)[C@@H]1CCC[C@@H](C(=O)Nc2cccnc2)C1 111470374 SFLPMYUEMFGYJO-NXEZZACHSA-N 248.282 1.911 0 50 BDAA Nc1ccc2c(c1)N(CC(F)F)C(=O)CS2 170620401 SOWBYVFLYPFWMA-UHFFFAOYSA-N 244.266 1.973 0 50 BDAA CC(C)(C)Nc1nc(N)nc(Cl)n1 206409 LMKQNTMFZLAJDV-UHFFFAOYSA-N 201.661 1.318 0 50 BDAA biogenic,in-vitro O=C1Nc2ccccc2C(=O)N2CCCC[C@H]12 1351730 APCKVEZDYLVVIN-LLVKDONJSA-N 230.267 1.633 0 50 BDAA biogenic NC(=O)c1nc(-c2ccccc2)oc1S 3109743 RBKSSFGIRYWQKZ-UHFFFAOYSA-N 220.253 1.729 0 50 BDAA CO[C@@H](C(=O)OCc1cnn[nH]1)c1ccccc1 328596755 YWFNGTJYQZRENZ-LLVKDONJSA-N 247.254 1.236 0 50 BDAA CCc1ccc2c(c1)C(=O)CS(=O)(=O)C2 39102506 GUWUZKCZQYXBSB-UHFFFAOYSA-N 224.281 1.360 0 50 BDAA O=Cc1ccc(O)cc1Br 38220999 OCBOCCOUCDGNKX-UHFFFAOYSA-N 201.019 1.967 0 50 BDAA in-vitro CCc1ccccc1CN1C[C@@H](C)[C@H](C(N)=O)C1 286309130 VBZKLBSWYCUBDZ-BXUZGUMPSA-N 246.354 1.802 0 50 BDAA O=S1(=O)C=C(NC2CCCCC2)CCC1 196477205 HLVFDIMQXIBVPN-UHFFFAOYSA-N 229.345 1.959 0 50 BDAA O=C1Nc2ccncc2C12CCOCC2 224388512 AWZDCIMIGRPVIV-UHFFFAOYSA-N 204.229 1.082 0 50 BDAA OCCCc1ccc(Br)nc1 85223662 MXQCAFIUXXQSSI-UHFFFAOYSA-N 216.078 1.769 0 50 BDAA COC(=O)c1cc(C(C)=O)cnc1Cl 238343054 WLKMYZJCFWBWDA-UHFFFAOYSA-N 213.620 1.724 0 50 BDAA CCn1cc(NC(=O)NCc2ccoc2)nn1 95527684 JUVFTCYULOFGAB-UHFFFAOYSA-N 235.247 1.213 0 50 BDAA CC(C)(C)OC(=O)N1CC(F)(F)[C@H]1C(=O)O 95933264 SNIQPSBTDHQLPU-RXMQYKEDSA-N 237.202 1.326 0 50 BDAA C[C@@]12[C@H](C(=O)O)[C@@]1(c1ccccc1)[C@@H]2C(=O)O 253590076 BXHRTRVZIKDPAV-PUKADYQLSA-N 232.235 1.360 0 50 BDAA COC(=O)[C@@H](O)c1ccc(F)c(Cl)c1F 258175474 FDLDJKDBVQBKKA-QMMMGPOBSA-N 236.601 1.825 0 50 BDAA COc1cc(C(F)(F)F)cnc1C(=O)O 238337292 JLVKTAYCTABTFG-UHFFFAOYSA-N 221.134 1.807 0 50 BDAA CC(=O)Nc1ccc(C)cc1NC(=O)[C@@H](C)O 270750670 CBJHPFRPBNNDQW-MRVPVSSYSA-N 236.271 1.273 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@@H](F)[C@@H](O)C1 51971113 FZAKOAFETOZBLC-SFYZADRCSA-N 219.256 1.326 0 50 BDAA in-vitro CCNc1ccnc(-c2ccc(OC)nc2)n1 65431117 FQCOJUDZXLYFGG-UHFFFAOYSA-N 230.271 1.979 0 50 BDAA CC[C@H]1CN(CC)CCN1c1ccnc(C)n1 408519740 XEUJLECGSJQYLH-LBPRGKRZSA-N 234.347 1.706 0 50 BDAA OC[C@@H]1C[C@H]1Nc1ncc(Cl)cc1F 306161708 GKMVHSARWZHNAI-YLWLKBPMSA-N 216.643 1.667 0 50 BDAA c1ccc(CN2CC[C@H]3CNC[C@@H]3C2)cc1 82972343 DUZSGEYBDJCPRP-UONOGXRCSA-N 216.328 1.728 0 50 BDAA in-vitro O=C(OCc1ccccc1)N1CC2(CNC2)C1 85221605 PUCNIGULRFJAIC-UHFFFAOYSA-N 232.283 1.228 0 50 BDAA in-vitro CC[C@@H]1OCCC[C@@H]1C(=O)Nc1ncc(C)[nH]1 277320781 QTZORSLFWUMADH-UWVGGRQHSA-N 237.303 1.862 0 50 BDAA Cc1ccc(CC(=O)Nc2nncn2C)s1 170601507 AOEAFVXCIHFDEL-UHFFFAOYSA-N 236.300 1.366 0 50 BDAA C[C@H]1CN(C(=O)Nc2ccncc2)CCC1=O 170613426 JDIYBLZMLDXBHT-VIFPVBQESA-N 233.271 1.524 0 50 BDAA Cc1nc(=N)[nH]cc1C(=O)NCc1ccsc1 1857692522 JCRXIPCPJHGPIA-UHFFFAOYSA-N 248.311 1.189 0 50 BDAA O=C(O)[C@H]1CC=CC[C@H]1C(=O)N1CCCC1 371578 MFFWEFPNGDBSLN-ZJUUUORDSA-N 223.272 1.276 0 50 BDAA in-vitro Cc1oc(C(=O)O)cc1CN1CCOCC1 333383 RYGQPTJGYVABKT-UHFFFAOYSA-N 225.244 1.118 0 50 BDAA in-vitro CN1CC[C@H](N(C)Cc2cccc(C(=O)O)c2)C1 220537951 PCJQAPGYOORZIV-ZDUSSCGKSA-N 248.326 1.521 0 50 BDAA COC(=O)Cn1cnc2c(N)c(C)c(C)cc21 230589194 QTFFALWEKIZJPP-UHFFFAOYSA-N 233.271 1.408 0 50 BDAA CS(=O)(=O)c1ccc(Cl)cc1N 6019609 GZPZIEPSQSEDLT-UHFFFAOYSA-N 205.666 1.326 0 50 BDAA in-vitro Cc1cc[nH]c1C(=O)N[C@H]1CC[C@H](F)C1 335740856 PTGZIHFGXRNWSI-IUCAKERBSA-N 210.252 1.944 0 50 BDAA Cc1cncc(NC(=O)c2ncccc2O)c1 130635352 ZMPOPOVMTIXUMD-UHFFFAOYSA-N 229.239 1.743 0 50 BDAA OC[C@@H](Cc1cnc[nH]1)NCc1ccccc1 19093981 ARSAGVGSZLEXHZ-CYBMUJFWSA-N 231.299 1.103 0 50 BDAA in-vitro COCc1nccc(NCc2nc(C)c(C)o2)n1 1120791252 SHXOPSCGQZNDAV-UHFFFAOYSA-N 248.286 1.840 0 50 BDAA CCCC[C@@H]1C=CCN1C(=O)c1n[nH]c(O)n1 1857703448 PYSUORGCXMCWGO-MRVPVSSYSA-N 236.275 1.081 0 50 BDAA CNC(=O)Cc1ccc(NC(=O)C2CC2)cc1 12553799 DJLLARYAJKAWFD-UHFFFAOYSA-N 232.283 1.324 0 50 BDAA Cc1ccccc1CS(=O)(=O)NC(C)C 16579156 CNGKCXWMVICMEG-UHFFFAOYSA-N 227.329 1.823 0 50 BDAA N[C@H](C(=O)O)c1ccc2ccccc2c1 4202364 XAJPMFUAJFQIIT-NSHDSACASA-N 201.225 1.924 0 50 BDAA in-vitro c1cc2c(cc1C[C@H]1CCCNC1)OCO2 2555476 JGIVRLDNRBEOHY-LLVKDONJSA-N 219.284 1.957 0 50 BDAA in-vitro Cc1csc([C@H](N)C2CCNCC2)n1 1772715365 XFZGTGRTSIHJPQ-SECBINFHSA-N 211.334 1.451 0 50 BDAA C=CC(=O)N1C[C@](C)(CO)Oc2ccccc21 1776004926 SAYKFRMOROARPT-CYBMUJFWSA-N 233.267 1.349 0 50 BDAA C=CC(=O)NC[C@]1(CO)CC2CCC1CC2 1776004977 VGXNXLRJQQSWCV-XIVSLSHWSA-N 223.316 1.477 0 50 BDAA Cc1nnc(CN2CCO[C@@H](C(C)(C)C)C2)o1 408214886 PZLIXKMJVCBGEI-SNVBAGLBSA-N 239.319 1.625 0 50 BDAA O[C@@H]1[C@@H]2C[C@@H]3[C@@H]1N(c1nnc(C4CC4)o1)C[C@@H]3C2 329214340 KZVXKQRTSPGYKJ-AJBSGBCOSA-N 247.298 1.153 0 50 BDAA O=C(O)[C@H]1Cc2c([nH]c3ccccc23)CN1 37834 FSNCEEGOMTYXKY-SNVBAGLBSA-N 216.240 1.267 0 50 BDAA endogenous,in-man Cc1sc(NC(=O)C2CC2)c(C(N)=O)c1C 38526 ISICCIYKHRUIMG-UHFFFAOYSA-N 238.312 1.812 0 50 BDAA Cc1ccccc1OCCN1CCNC1=S 174712 OCNVPCHUCBDLBR-UHFFFAOYSA-N 236.340 1.564 0 50 BDAA CCOC(=O)Cn1c(=O)sc2ccccc21 247340 QKPHEMXJJWXMRK-UHFFFAOYSA-N 237.280 1.626 0 50 BDAA O=C1c2ccccc2[C@@H](O)N1n1cccc1 395934 LPJSKADTKMZIIZ-LLVKDONJSA-N 214.224 1.271 0 50 BDAA NC[C@@H](CS(=O)(=O)O)c1ccc(Cl)cc1 2559029 JYLNVJYYQQXNEK-QMMMGPOBSA-N 249.719 1.270 0 50 BDAA in-vitro Cc1cccc(NC(=S)NCCN(C)C)c1 4881497 UJWWMHIPDGVAFU-UHFFFAOYSA-N 237.372 1.843 0 50 BDAA Cc1cc(CNc2ncnc3oc(C)nc23)[nH]n1 55307090 TVFIIKYUEFLWGQ-UHFFFAOYSA-N 244.258 1.570 0 50 BDAA CCOc1ccc(C(=O)CN2CCOCC2)cc1 23550005 AHXCHZJJLCDTAR-UHFFFAOYSA-N 249.310 1.600 0 50 BDAA CCOC(=O)[C@H]1C(=O)N(c2ccccc2)N=C1C 100074166 WYRXIEUFRVSVEM-LLVKDONJSA-N 246.266 1.588 0 50 BDAA CC(C)(C)NC[C@@H](O)c1ccc(O)c(CO)c1 20230 NDAUXUAQIAJITI-GFCCVEGCSA-N 239.315 1.306 0 50 BDAA biogenic,fda CS[C@@H]1CCC[C@H]1N(C)CCCO 229837183 XBHRSXQZFZPHGY-NXEZZACHSA-N 203.351 1.585 0 50 BDAA CC[C@@](C)(CCO)NC(=O)c1ncccc1O 152832224 PLQMLSJFOGPNQV-LBPRGKRZSA-N 238.287 1.068 0 50 BDAA CN(CC[C@H]1CCCCO1)C(=O)c1cnccn1 74599721 JIFAQRQDQCSZTM-LLVKDONJSA-N 249.314 1.508 0 50 BDAA N[C@H](CO)c1ccc(F)c(C(F)(F)F)c1 72198449 UJJZTXPJTZTQQM-MRVPVSSYSA-N 223.169 1.837 0 50 BDAA Cc1cccc([C@@H]2CCCN2C(=O)[C@@H](C)N)n1 157547387 FKUGJVBUFUXKJF-PWSUYJOCSA-N 233.315 1.401 0 50 BDAA O=C(COC(F)F)N1CCCC2(CC2)C1 334457859 QAUGUVLOVUPMNO-UHFFFAOYSA-N 219.231 1.628 0 50 BDAA Cc1n[nH]c(C)c1NC(=O)c1cn(C)cn1 178705005 NFXBYFQLBLBUHI-UHFFFAOYSA-N 219.248 1.012 0 50 BDAA CCOC(=O)Cn1ccc2c(Cl)ncnc21 255190851 ZZUPLAPDAMQXOA-UHFFFAOYSA-N 239.662 1.648 0 50 BDAA COC(=O)[C@@H]1CCN1Cc1ccccc1 66351458 CTFFWKWHYDAMKP-NSHDSACASA-N 205.257 1.434 0 50 BDAA in-vitro Cc1nc2cc(Cl)ccc2n1CCN 215507060 ILZJLJKHIZHRFP-UHFFFAOYSA-N 209.680 1.957 0 50 BDAA CCC1(C(=O)OC)CN(C(=O)OC(C)(C)C)C1 95708224 LHACCRIHIILPJP-UHFFFAOYSA-N 243.303 1.807 0 50 BDAA in-vitro O=C(Nc1cnns1)c1ccccn1 170603817 ZUPFRWSTJGKKDN-UHFFFAOYSA-N 206.230 1.185 0 50 BDAA CC1(C)CN(C(N)=O)CC[C@H]1C(F)(F)F 191703783 DSNYSDKOZOSWRY-ZCFIWIBFSA-N 224.226 1.976 0 50 BDAA Nc1cccc(-c2cccc3ccnn23)n1 72149823 AVOYSUZCSPIBFL-UHFFFAOYSA-N 210.240 1.979 0 50 BDAA C=CC(=O)N[C@@H](C1CCC1)[C@@H]1CCOC1 711854101 DTXAQAPSRVKSDK-PWSUYJOCSA-N 209.289 1.494 0 50 BDAA CC[C@H](C)Cn1nc(SC)[nH]c1=O 194578312 GELNQMPZSANFLY-LURJTMIESA-N 201.295 1.339 0 50 BDAA C=CC(=O)N[C@H](C(C)C)C1(CO)CC=CC1 585124461 DUKYRSHULBPNFN-GFCCVEGCSA-N 223.316 1.642 0 50 BDAA CCOCCOCCOCCN=[N+]=[N-] 196806630 QCKRVSYHRAABCY-UHFFFAOYSA-N 203.242 1.366 0 50 BDAA in-vitro C=CC(=O)N[C@H]1C[C@@H](OCC)C12CCC2 791373564 QHKJJWSYTQWUKM-VHSXEESVSA-N 209.289 1.636 0 50 BDAA COc1ccc(-n2[nH]c(C)cc2=O)cc1 100604630 UBOYYMDMWZYJIE-UHFFFAOYSA-N 204.229 1.483 0 50 BDAA Cc1nc2ccccc2c2c1C(=O)N(N)C2=O 313660 XWXBVHPQZPOILU-UHFFFAOYSA-N 227.223 1.013 0 50 BDAA Cc1cc(NC(=O)c2ccncc2)no1 338484 BZNGHZGLISBTNS-UHFFFAOYSA-N 203.201 1.630 0 50 BDAA CC1=NN(c2cccc(C(=O)O)c2)C(=O)C1 18217628 ZAHMVJOIEBCBPB-UHFFFAOYSA-N 218.212 1.497 0 50 BDAA in-vitro C[C@@H]1CN(Cc2ccc(C(=O)O)cc2)C[C@@H](C)O1 11993496 PDXOUFOUVXIPDL-GHMZBOCLSA-N 249.310 1.994 0 50 BDAA COc1ccccc1N1CCN[C@H](C)C1 12336851 FYSAJDLQUVCBSB-SNVBAGLBSA-N 206.289 1.493 0 50 BDAA CC[C@H](NS(C)(=O)=O)c1ccc(C)cc1 14219734 KKTADHYOPFPZIF-NSHDSACASA-N 227.329 1.995 0 50 BDAA N=[S@]1(=O)CCN[C@@H](c2ccccc2)C1 1857783689 QMBRJYADTBMOBS-YGRLFVJLSA-N 210.302 1.378 0 50 BDAA COc1ccc(-c2nn(C)cc2C)nn1 1875291491 AYHQHNDWKNYJPS-UHFFFAOYSA-N 204.233 1.194 0 50 BDAA Cc1cnc(N(C)Cc2ncccn2)nc1 895061373 CUGUKANYJLGXHC-UHFFFAOYSA-N 215.260 1.211 0 50 BDAA Cn1cc(NC(=O)OC2CCC2)c(C(=O)O)n1 725210517 VTCGQBYOFFFOOH-UHFFFAOYSA-N 239.231 1.219 0 50 BDAA CCOC(=O)c1nc(C)sc1C(=O)OCC 2511428 AYIRUTZHPSMMAW-UHFFFAOYSA-N 243.284 1.805 0 50 BDAA O=C1c2ccccc2-n2c1nc1ccccc1c2=O 33299 VQQVWGVXDIPORV-UHFFFAOYSA-N 248.241 1.930 0 50 BDAA biogenic,in-vitro NC(=O)c1ccc(OC(F)(F)F)cc1 156211 IDIXWLCRJFBQJA-UHFFFAOYSA-N 205.135 1.684 0 50 BDAA COc1ccccc1NC(=O)CCCC(=O)O 235567 NAXHDZDREUYJPN-UHFFFAOYSA-N 237.255 1.889 0 50 BDAA CC(=O)N[C@@H]1CC[C@](C(=O)O)(c2ccccc2)C1 328203 BBNRPFXNYBFATO-TZMCWYRMSA-N 247.294 1.698 0 50 BDAA CC(=O)Nc1cccc(NC(=O)C2CC2)c1 400178 VGCLHBLRUHLXQF-UHFFFAOYSA-N 218.256 1.994 0 50 BDAA O=C1CC(=O)N(CCC2=CCCCC2)C(=O)N1 1000572 CZOKQLFPUUWBGH-UHFFFAOYSA-N 236.271 1.345 0 50 BDAA CCOC(=O)C(=O)c1ccc(OC)c(OC)c1 4255752 YBYLSOVTGVAJDY-UHFFFAOYSA-N 238.239 1.450 0 50 BDAA O=C1C[C@@H](c2ccccc2F)NC(=S)N1 22204568 BOLANFBGZJGOSL-QMMMGPOBSA-N 224.260 1.261 0 50 BDAA Nc1ccc(-c2ccc(F)c(CO)c2)cn1 65385989 DWXSQUIVZRZOIM-UHFFFAOYSA-N 218.231 1.962 0 50 BDAA CCn1ncnc1[C@@H](C)NC(=O)c1occc1C 67981927 WFWLVCOHBCGQLA-SECBINFHSA-N 248.286 1.690 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2[C@@H](N)CC[C@H]2C1 26896577 VMUXGMBHACBHJJ-AEJSXWLSSA-N 226.320 1.591 0 50 BDAA Cc1c(Cl)cccc1S(=O)(=O)O 114950524 LDBGCBLAWJIGHY-UHFFFAOYSA-N 206.650 1.895 0 50 BDAA Fc1cc(Cl)cnc1N1CCOCC1 38536967 IWSPBVGDBVFERM-UHFFFAOYSA-N 216.643 1.711 0 50 BDAA CC(C)N(CC[C@@H]1COC(C)(C)O1)CC(=N)O 328597265 GJWHRAHDXGOMRY-SNVBAGLBSA-N 244.335 1.774 0 50 BDAA CCO[C@H]1C(=O)NC(=O)N1Cc1ccccc1 367636 FUQZCDCFSMSNBP-NSHDSACASA-N 234.255 1.101 0 50 BDAA in-vitro CCC(CC)[C@@H](O)CNc1ncc(C)cn1 230143634 ZRGMMYMGQVURAD-NSHDSACASA-N 223.320 1.994 0 50 BDAA Nc1nccnc1SC1CCOCC1 230681613 OPUIGINFSYTERB-UHFFFAOYSA-N 211.290 1.330 0 50 BDAA O=C(NCCSCC1CC1)[C@@H]1CCCCN1 253429061 BYVFFMGHSUQLHD-NSHDSACASA-N 242.388 1.388 0 50 BDAA Nc1ccc2ncc(Br)n2c1 36683682 PTBAMOLKKZXWMQ-UHFFFAOYSA-N 212.050 1.679 0 50 BDAA in-vitro C[C@]12CCC(=O)[C@@H](CCC(=O)O)[C@@H]1CCC2=O 34783067 PCCFNLPWOFTZPJ-RVBZMBCESA-N 238.283 1.816 0 50 BDAA in-vitro CC(=O)c1ccc(-n2nnnc2S)cc1 34113863 PPXPYMBLZCFXBJ-UHFFFAOYSA-N 220.257 1.154 0 50 BDAA c1ccc(-c2ccc(N3CCOCC3)nn2)cc1 32593557 VXNFJTPCSZEJRY-UHFFFAOYSA-N 241.294 1.980 0 50 BDAA O=c1[nH]cccc1-c1cccc2ccnn12 72144643 FKSSWWBOCBJYHV-UHFFFAOYSA-N 211.224 1.690 0 50 BDAA N[C@@]1(c2ccccc2Cl)CCC[C@@H](O)C1=O 40449803 CFBVGSWSOJBYGC-ZYHUDNBSSA-N 239.702 1.608 0 50 BDAA in-vitro CC(=O)N1CCN(C(=O)OC(C)(C)C)CC1 41115280 QQFDVJXNIXQJGW-UHFFFAOYSA-N 228.292 1.086 0 50 BDAA C[C@H]1[C@H](C)CCN1C(=O)c1n[nH]c2c1CCC2 267581748 COGCATSZHXEXAS-BDAKNGLRSA-N 233.315 1.769 0 50 BDAA CC(C)(C)OC(=O)NC1(CO)CC(F)C1 95707996 MLIXJRTXFCDVNT-UHFFFAOYSA-N 219.256 1.374 0 50 BDAA C[C@H]1CN(C(=O)OC(C)(C)C)CCC[C@H]1N 97759073 JJWSEQIPGLDBOO-VHSXEESVSA-N 228.336 1.981 0 50 BDAA COC[C@@H](C)CNc1nccc(OC)n1 162358520 CSYMYGOWEVKVCR-QMMMGPOBSA-N 211.265 1.180 0 50 BDAA c1ccc(CN2CC[C@@]23CCNC3)cc1 91361797 HVFOGWYVURWQFX-CYBMUJFWSA-N 202.301 1.624 0 50 BDAA OCc1ccc(Cn2nnc(C3CC3)n2)cc1 180363533 XSMRTQQIEAODCS-UHFFFAOYSA-N 230.271 1.091 0 50 BDAA COC(=O)Cc1c(F)ccc(OC)c1F 259894457 DKJSHCILYNVEKT-UHFFFAOYSA-N 216.183 1.689 0 50 BDAA COC(=O)Cc1cc(C)c(F)c(F)c1 260048076 HZLVOZGOHPYBOI-UHFFFAOYSA-N 200.184 1.989 0 50 BDAA O=Cc1c(Cl)cncc1N1CC[C@H]1C(=O)O 725345804 ZTOHAZJBTXPPKW-QMMMGPOBSA-N 240.646 1.211 0 50 BDAA COC[C@H]1CCN(Cc2nc[nH]c2C)C1 244893109 YVWNMQRKHHLQGE-JTQLQIEISA-N 209.293 1.186 0 50 BDAA COC(=O)C[C@@H]1CC[C@@H]2CNCC[C@@H]2C1 1772715753 IRBTUUJBMFJTNG-GMTAPVOTSA-N 211.305 1.575 0 50 BDAA CC(=O)N1CC[C@@H](N[C@@H](C)c2cc(C)on2)C1 408217009 XEVZVFYDKWHJBU-GXSJLCMTSA-N 237.303 1.254 0 50 BDAA CCc1ccccc1Cn1nnnc1C 275478055 PFBVUMJZKUHAHD-UHFFFAOYSA-N 202.261 1.592 0 50 BDAA CC[C@H](C)OCC(=O)N1CCCCO1 170603976 GUWPTEZOGVBHPG-VIFPVBQESA-N 201.266 1.356 0 50 BDAA CNC(=O)c1c(C(F)(F)F)nc2n1CCCC2 665939286 IKCIDLULIIEGCU-UHFFFAOYSA-N 247.220 1.598 0 50 BDAA CC(C)(C)CCNC[C@]1(O)CCOC1 188176934 JTNYMDXMSKJDMD-LLVKDONJSA-N 201.310 1.164 0 50 BDAA C/C(=C\C(=O)N1CCNCC1)c1ccccc1F 585086614 BWMWUFVKSWVUDI-ZHACJKMWSA-N 248.301 1.661 0 50 BDAA CC(C)NC(=O)c1nnc2n1CC(C)(C)CC2 1616038727 OFCQZAVPIWNPFH-UHFFFAOYSA-N 236.319 1.389 0 50 BDAA C=CC(=O)N(CC)[C@@H]1CCOC(C)(C)C1 1335866637 IYGCAVZAELIDDI-SNVBAGLBSA-N 211.305 1.979 0 50 BDAA O=C1CCCN(C(=O)OCc2ccccc2)C1 1435941 ALXLNFWWLXCXSK-UHFFFAOYSA-N 233.267 1.988 0 50 BDAA in-vitro CCNC(=O)[C@H](C)NC(=O)OC(C)(C)C 4344162 IUYXQFLOYFCQKL-ZETCQYMHSA-N 216.281 1.036 0 50 BDAA in-vitro C[C@@H]1C[C@@H](C(=O)N(C)Cc2cc[nH]n2)CCC1=O 328937765 GLPLDVIZZXEURT-ZJUUUORDSA-N 249.314 1.373 0 50 BDAA N[C@@H]1CCN(C(=O)[C@@H]2C[C@H]2c2cccc(F)c2)C1 237918787 MNCQTIITVDGPOL-FRRDWIJNSA-N 248.301 1.489 0 50 BDAA CN(C)c1cc(NC(=O)c2cscn2)ccn1 346912363 DLAYMRMDPJSCST-UHFFFAOYSA-N 248.311 1.856 0 50 BDAA O=c1nc(-c2ccccc2)[nH]c2ncccc12 137253181 RBDYHBPVYQQYJK-UHFFFAOYSA-N 223.235 1.985 0 50 BDAA C[C@@H]1CC[C@H](C(=O)O)CN1CCCC(=O)O 1118177715 XPJCVYMWCBWYCX-BDAKNGLRSA-N 229.276 1.036 0 50 BDAA CC(C)(C)OC(=O)N1CC2(CC2)C[C@H]1C(=O)O 32628536 VEIYKHIPSJIVRK-QMMMGPOBSA-N 241.287 1.861 0 50 BDAA in-vitro CC[C@@]1(O)CCC[C@@H]2CN(Cc3ncc[nH]3)C[C@@H]21 1704300612 ZNRZBDUOPQQZAF-MBNYWOFBSA-N 249.358 1.783 0 50 BDAA CN(C)/C=C1\N=C(c2ccccc2)OC1=O 18141764 GZJKBFRZBMYLAV-NTMALXAHSA-N 216.240 1.393 0 50 BDAA CC[C@H](NC(=O)c1cc[nH]c1C)c1ccnn1C 1857703756 YOJMXVQMFIFSFX-NSHDSACASA-N 246.314 1.938 0 50 BDAA CC(C)(C)OC(=O)Nc1ccc(CO)cn1 12359566 BORDVYKLAFQRSP-UHFFFAOYSA-N 224.260 1.921 0 50 BDAA in-vitro NCc1ccccc1OC1CCOCC1 12370462 RYSYBWINUIGVGZ-UHFFFAOYSA-N 207.273 1.703 0 50 BDAA in-vitro Cc1ccc2oc(C(=O)O)cc(=O)c2c1 57721 RKIDLZFIIVDZNX-UHFFFAOYSA-N 204.181 1.800 0 50 BDAA biogenic,in-vitro O=C(NC1CCNCC1)c1ccccc1F 4293964 UNLDWZAQCWUMQJ-UHFFFAOYSA-N 222.263 1.308 0 50 BDAA in-vitro CC(C)C[C@H](N)C(=O)N1CC[C@H](C)[C@@H]1C 236650669 OVNBDJZGXHPUAN-DCAQKATOSA-N 212.337 1.617 0 50 BDAA C[C@H]1CC[C@H](C)N1C(=O)CC1CCNCC1 237608441 GWACRASLCJGGBZ-QWRGUYRKSA-N 224.348 1.776 0 50 BDAA CN(CC(=O)O)c1nc(C(F)(F)F)cs1 261538211 XMIXDSACOBKCJK-UHFFFAOYSA-N 240.206 1.683 0 50 BDAA CCN1CCN(c2cncc(F)c2)CC1 270866900 ITKZZBBUDCGUMB-UHFFFAOYSA-N 209.268 1.363 0 50 BDAA COC(=O)[C@H]1[C@H]2C[C@@]1(c1cncc(C)c1)CO2 2325873410 GFOWCPABFNNWKY-WZRBSPASSA-N 233.267 1.220 0 50 BDAA COc1ccccc1-c1cn(C[C@@H](C)O)nn1 899705169 BWERSPBAYZKJDS-SECBINFHSA-N 233.271 1.335 0 50 BDAA CC(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1 86682 KQQYZSYKZQESPQ-UHFFFAOYSA-N 223.184 1.041 0 50 BDAA O=C(Cc1ccccc1)[C@H]1CCOC1=O 294747 DASMEIPILISMQW-SNVBAGLBSA-N 204.225 1.361 0 50 BDAA O=Cc1c(N2CCCC2)nc2ccccn2c1=O 297923 RHNGZTCFFBHLQN-UHFFFAOYSA-N 243.266 1.107 0 50 BDAA O=C(Nc1cccnc1)[C@H]1CCCC[C@H]1C(=O)O 397917 AFWWQUGLCPAHPY-WDEREUQCSA-N 248.282 1.911 0 50 BDAA CCC(=O)c1ccc(OC(=O)NC)cc1 400435 YMKIFSMVMAXVFN-UHFFFAOYSA-N 207.229 1.998 0 50 BDAA COc1ccc(C(=O)c2cnc[nH]2)cc1 509415 RQEVOUAOUXHESN-UHFFFAOYSA-N 202.213 1.649 0 50 BDAA CCOC(=O)[C@H]1CC[C@@H]1C(=O)OCC 1708789 QAGGDTTXACRADK-YUMQZZPRSA-N 200.234 1.139 0 50 BDAA COC[C@H](C)NC(=O)CSc1ccccc1 2747996 FEBRXWKPCDYRKJ-JTQLQIEISA-N 239.340 1.930 0 50 BDAA COCCCNC(=O)[C@@H](C)c1ccccc1 2774458 QMNLELFXTMPOIB-NSHDSACASA-N 221.300 1.943 0 50 BDAA CCc1ccccc1OCCCCNCCO 2903752 HYOZYYFYECQBQN-UHFFFAOYSA-N 237.343 1.990 0 50 BDAA O=C1CCC[C@H]1n1nc2ccccc2n1 6345380 ARSGFNQXLKEWRW-SNVBAGLBSA-N 201.229 1.725 0 50 BDAA NC1CCN(c2ccc(Cl)nn2)CC1 20353631 GKPCMZDULZMSTC-UHFFFAOYSA-N 212.684 1.058 0 50 BDAA CCC1(O)CN(c2nc(C)nc3c2CCCC3)C1 225713296 PZDAZQGVYYUFHD-UHFFFAOYSA-N 247.342 1.625 0 50 BDAA COc1ccccc1-c1nsnc1C(=O)O 199313 ZXPINLNSWDXTIZ-UHFFFAOYSA-N 236.252 1.912 0 50 BDAA C[C@]1(NC(=O)CCc2ccco2)CCCOC1 330624153 FVRMLGNUTFTNAQ-ZDUSSCGKSA-N 237.299 1.898 0 50 BDAA CC1(NC(=O)OCc2ccccc2)COC1 79387413 MHKQYAGQZORLFT-UHFFFAOYSA-N 221.256 1.702 0 50 BDAA CN(Cc1ccccc1N1CCCC1)C(=O)CN 237160611 MGKMNOYXQFMMTL-UHFFFAOYSA-N 247.342 1.204 0 50 BDAA O=C(NCCO)c1cc(F)cc(Cl)c1 334251120 BBJRMXMPHNUQME-UHFFFAOYSA-N 217.627 1.201 0 50 BDAA NC(=O)Nc1ccc(OC(F)F)cc1F 334394080 JKQCTAUFQPWLTN-UHFFFAOYSA-N 220.150 1.918 0 50 BDAA O=C(Nc1cc(-c2cccnc2)n[nH]1)C1CC1 132076638 LSYQROJQINVOLZ-UHFFFAOYSA-N 228.255 1.820 0 50 BDAA CC[C@H]1C(=O)NCCN1[C@@H]1C=CCCC1 227200753 LGZHNVXTDDNRHF-MNOVXSKESA-N 208.305 1.306 0 50 BDAA Cc1nn([C@@H]2CCCCO2)c(C)c1C(=O)O 238856056 USWARDWJLFRKLM-VIFPVBQESA-N 224.260 1.897 0 50 BDAA COCC1(N(C)C(=O)c2csc(C)n2)CC1 96139910 KIRRRWYVJWTUBK-UHFFFAOYSA-N 240.328 1.703 0 50 BDAA COC(=O)c1cnc(Br)c(OC)c1 238327516 KRVUDOABIJAEIO-UHFFFAOYSA-N 246.060 1.639 0 50 BDAA Cn1cccc1C(=O)N1CCC(CF)CC1 295934688 KGMWRQXQTCBEGZ-UHFFFAOYSA-N 224.279 1.847 0 50 BDAA Cc1nc(CN(C)CC2(CO)CCCC2)n[nH]1 670439697 RBBJNYHUVDXIOO-UHFFFAOYSA-N 238.335 1.098 0 50 BDAA Cc1ccc2n[nH]cc2c1[C@H]1NCCC[C@H]1CN 757213230 PFBKXYHDNJXBJG-HZMBPMFUSA-N 244.342 1.871 0 50 BDAA Brc1ccc2c(c1)OCCNC2 85221937 MPNXHSHDIGSPKY-UHFFFAOYSA-N 228.089 1.931 0 50 BDAA in-vitro O=C1Nc2ccccc2C2(CCNCC2)N1 72338614 CFLDCJYCZAHJCK-UHFFFAOYSA-N 217.272 1.400 0 50 BDAA in-vitro CCC[C@@](C)(CO)NCc1nccn1C 164161255 FVQNTWUJHDRYIX-NSHDSACASA-N 211.309 1.061 0 50 BDAA CCOc1cnc(Br)nc1 95742643 MQQQZMXLZDNPAV-UHFFFAOYSA-N 203.039 1.638 0 50 BDAA in-vitro Cc1cc(C[C@H](C)N[C@@H](C)c2ccnn2C)n[nH]1 193029175 HNPBIESQQITCOO-ONGXEEELSA-N 247.346 1.733 0 50 BDAA CC[C@H]1C=CCN1C(=O)c1csc(NC)n1 1506419384 ZRQULVWQNOFYSQ-QMMMGPOBSA-N 237.328 1.975 0 50 BDAA CN1CCC[C@@H](Nc2nccc(N(C)C)n2)C1 1506412399 YADHRLAHZYIGSQ-SNVBAGLBSA-N 235.335 1.049 0 50 BDAA Cc1cccc(C[C@H](C)Nc2nccc(N)n2)n1 1506420596 LTOQKFFSVVYGHM-JTQLQIEISA-N 243.314 1.805 0 50 BDAA CC(=O)N[C@@H](CC(=O)O)c1ccc(F)cc1 278460 AKOVXMLBDXLGSK-JTQLQIEISA-N 225.219 1.478 0 50 BDAA in-vitro CCOC(=O)c1nc(Cl)c(C)nc1C 118097802 OZBCMKKGZWCMBJ-UHFFFAOYSA-N 214.652 1.924 0 50 BDAA in-vitro CC(=O)Nc1ccccc1SCC(=O)O 6857076 JNBUZEDLPGRPFF-UHFFFAOYSA-N 225.269 1.822 0 50 BDAA in-vitro Cc1cccc(-n2cnc(C(=O)O)c2)c1 12404849 HTJYLYCUSXCALJ-UHFFFAOYSA-N 202.213 1.879 0 50 BDAA in-vitro CO[C@@H]1CC[C@H](NC(=O)N[C@@H](C)C(C)C)C1 248747307 JUGPHOWTWKIHMQ-GARJFASQSA-N 228.336 1.898 0 50 BDAA CC(=O)c1ccc(N2CCN(CCO)CC2)cc1 19899034 UZXCEAOMMJWGQZ-UHFFFAOYSA-N 248.326 1.004 0 50 BDAA in-vitro c1coc(CN[C@@H]2CN3CCC2CC3)c1 19946294 INILIKYEJNBXMX-GFCCVEGCSA-N 206.289 1.463 0 50 BDAA Cc1noc2ncc(NC(=O)[C@@H](C)C(=O)O)cc12 263178268 SZSXDDABDWWXDT-RXMQYKEDSA-N 249.226 1.190 0 50 BDAA Cn1cc(CN(C#N)c2ccccc2)cn1 826744544 ARZOHWAZJBCMOE-UHFFFAOYSA-N 212.256 1.908 0 50 BDAA CC12CN3CC(C)(CN(C1)C31CCCCC1)C2=O 19318889 CMGPXQNXFMPPFA-UHFFFAOYSA-N 248.370 1.873 0 50 BDAA biogenic CCOC(=O)C(=O)c1cc2ccccc2n1C 169795016 WAQKLUUIVGPEAT-UHFFFAOYSA-N 231.251 1.924 0 50 BDAA Nc1ncnc2[nH]c(CC(F)(F)F)nc12 167345032 ZULXGRLCXKUHTK-UHFFFAOYSA-N 217.154 1.040 0 50 BDAA Nc1ccc(S(=O)(=O)C(F)(F)F)cc1 158190 GNVFCXUZQGCXPB-UHFFFAOYSA-N 225.191 1.562 0 50 BDAA in-vitro C[C@@H]1CN([C@@H]2CCSC2)C[C@@H](C)O1 23282338 ADWMLWAWRGMTQI-OPRDCNLKSA-N 201.335 1.601 0 50 BDAA Cc1nccc2c(S(N)(=O)=O)cccc12 1857778047 WFSXUERGMDJGHW-UHFFFAOYSA-N 222.269 1.191 0 50 BDAA CC1(CCNCc2cccnc2)OCCO1 135002250 BHFTYGGXSWRYHF-UHFFFAOYSA-N 222.288 1.324 0 50 BDAA C[C@H](O)CN(CCc1ccccc1)C[C@@H](C)O 761377 XHHPEPNGSHCDHQ-BETUJISGSA-N 237.343 1.293 0 50 BDAA CCOC(=O)N1[C@H]2C=C[C@@H](C2)N1C(=O)OCC 100341753 XMAKWQGDHULQOS-IUCAKERBSA-N 240.259 1.529 0 50 BDAA Cc1ccccc1C(=O)NC[C@H]1CCCO1 142724 NRSKFBXGJXDGQD-LLVKDONJSA-N 219.284 1.904 0 50 BDAA COc1ccc(-c2nc(N)n(C(C)=O)n2)cc1 205338 KDCUFBMXQXKFKZ-UHFFFAOYSA-N 232.243 1.196 0 50 BDAA Nc1cc(N)nc(SCc2cccnc2)n1 377495 SEJAIXQJFNKSGT-UHFFFAOYSA-N 233.300 1.328 0 50 BDAA Nc1nnc(CCC(=O)c2ccccc2)s1 445984 ZQXJNFPIUMCAAO-UHFFFAOYSA-N 233.296 1.936 0 50 BDAA CCOC(=O)C[C@H](O)C(Cl)(Cl)Cl 2170450 RZSBEAZIKBJBBY-BYPYZUCNSA-N 235.494 1.671 0 50 BDAA CCCOc1ccc(Cc2nn[nH]n2)cc1 2294830 WJFFVRKEYQCYMV-UHFFFAOYSA-N 218.260 1.579 0 50 BDAA CCCNc1cc(C)oc(=O)c1C(C)=O 2811173 FAJCPDDAWVIVFQ-UHFFFAOYSA-N 209.245 1.973 0 50 BDAA Cc1ccc(N[C@@H]2SC(=O)NC2=O)cc1 3865884 KAWARGVFKZRXJI-SECBINFHSA-N 222.269 1.716 0 50 BDAA C[C@H]1CC(NCC[S@](C)=O)C[C@H](C)C1 221334459 KQUZTVRCEOWKGT-RULNRJAQSA-N 217.378 1.779 0 50 BDAA COc1ccccc1O[C@H](C)C(=O)N(C)C 8041396 YQJLHVNTVUQIPH-SECBINFHSA-N 223.272 1.551 0 50 BDAA CCOC(=O)[C@H](CN)Cc1ccc(F)cc1 20580507 RFHABIFQGCFCTP-JTQLQIEISA-N 225.263 1.506 0 50 BDAA CC[C@@H](c1ccccc1)n1c(CN)n[nH]c1=O 65490876 VDGUEPJZKOXGDC-JTQLQIEISA-N 232.287 1.030 0 50 BDAA N[C@H](CC(=O)O)c1cc(F)ccc1F 4073072 AXIFQWRTBOFNKU-MRVPVSSYSA-N 201.172 1.439 0 50 BDAA CCCCCn1c(-c2ccn[nH]2)n[nH]c1=O 65394744 JDNGILUIRWNXRK-UHFFFAOYSA-N 221.264 1.152 0 50 BDAA Cc1ccc(-n2ncc3cccnc32)c(N)n1 65380422 ZQSSAWUDGIYMGL-UHFFFAOYSA-N 225.255 1.706 0 50 BDAA C=COC(=O)[C@@H](C)N1C(=O)c2ccccc2C1=O 66300 FJDKQXNNCZPHPL-MRVPVSSYSA-N 245.234 1.358 0 50 BDAA CN1C(=O)C[C@](C)(c2ccccc2)C1=O 14257 AJXPJJZHWIXJCJ-GFCCVEGCSA-N 203.241 1.333 0 50 BDAA biogenic,fda Nc1c(-c2ccsc2)cnc2ncnn12 1389326 VFCZVCMCVRHJPB-UHFFFAOYSA-N 217.257 1.435 0 50 BDAA Nc1ncn(Cc2c(F)cccc2Cl)n1 2536609 KDFPXBZARAYDLS-UHFFFAOYSA-N 226.642 1.701 0 50 BDAA COc1ccccc1-c1ccnc(N)n1 36047765 GMHGBRATJJXDOP-UHFFFAOYSA-N 201.229 1.734 0 50 BDAA in-vitro O=C(O)C[C@@H](c1ccccc1)N1CCOC1=O 36960934 YNSLINIWXMFCJF-JTQLQIEISA-N 235.239 1.655 0 50 BDAA O=C(Cc1ccoc1)N1CCC[C@H]1CF 334269012 QDTQLIIGEYKOJR-JTQLQIEISA-N 211.236 1.783 0 50 BDAA CN1CCC[C@H]1C(=O)N1CCC=C(F)C1 334606395 RMWVOHVGPGUFPD-JTQLQIEISA-N 212.268 1.166 0 50 BDAA COc1ccc2c(c1)C[C@@H](C)CNS2(=O)=O 199915985 OHOJJYXVXADGEG-MRVPVSSYSA-N 241.312 1.166 0 50 BDAA CN(Cc1nccn1C)c1ccc(F)cn1 286320762 ZSTDETNHCXMLRJ-UHFFFAOYSA-N 220.251 1.591 0 50 BDAA CCO[C@H](C)C(=O)N(C)CCCn1cccn1 426419675 CVSQALKVVHASLQ-LLVKDONJSA-N 239.319 1.157 0 50 BDAA CC(=O)[C@@H](C#N)c1ccc([N+](=O)[O-])cc1 149437888 KIMUGGKWRRYWDE-SNVBAGLBSA-N 204.185 1.791 0 50 BDAA Cc1nccnc1N1CC(C)(C)[C@@](C)(O)C1 91444692 LMFKVMFUMJQSEE-LBPRGKRZSA-N 221.304 1.382 0 50 BDAA C=CC(=O)N1Cc2cc(F)c(F)cc2C1 863970412 IPQCNCIOSIHRQB-UHFFFAOYSA-N 209.195 1.993 0 50 BDAA CS[C@@H]1CCN(c2cc(C)nc3ncnn23)C1 294992818 NHTDYWGBWXQSLB-SECBINFHSA-N 249.343 1.374 0 50 BDAA Cc1c(Br)c(CC(=O)O)nn1C 206268560 BPKFNFOWGBSVIJ-UHFFFAOYSA-N 233.065 1.118 0 50 BDAA CCOc1cc(C=O)ccc1OC(C)=O 317595 XRZFVPCFHPIMAD-UHFFFAOYSA-N 208.213 1.823 0 50 BDAA biogenic,in-vitro Cc1cc(C)n2nc(C3CCNCC3)nc2n1 253495411 CQTWUUMGEWPFFQ-UHFFFAOYSA-N 231.303 1.208 0 50 BDAA Cn1ccnc1CCNC(=O)C[C@H]1CC1(F)F 534576772 PWWQRHWJLLQFPV-QMMMGPOBSA-N 243.257 1.124 0 50 BDAA Nc1nnc(CN[C@H]2CCCSC2)s1 534588297 OPEXTOPQNBLISC-LURJTMIESA-N 230.362 1.106 0 50 BDAA O=c1[nH]ncc(N2C[C@H]3CC[C@H]2C3)c1Cl 299088164 STBNWWTYJSXUNY-BQBZGAKWSA-N 225.679 1.412 0 50 BDAA C[C@@H]1C[C@@H](C)CN(c2cc(N)c(N)cn2)C1 669382566 BTQGESSKOCGIIZ-RKDXNWHRSA-N 220.320 1.728 0 50 BDAA Cc1ncn(CCNC(=O)[C@@H]2CC23CCC3)c1C 670468579 YGFHYTVRCGMINZ-LBPRGKRZSA-N 247.342 1.806 0 50 BDAA O=c1[nH]c2cccc(Br)c2[nH]1 57348356 MRCJIYLGWGVZJQ-UHFFFAOYSA-N 213.034 1.619 0 50 BDAA in-vitro C[C@H]1CCNC(=O)c2cc(Br)cn21 306227111 GQZDGCQYYQCXIO-LURJTMIESA-N 243.104 1.945 0 50 BDAA Cc1cccc(/C=C/C(=O)N2CCN[C@H](C)C2)c1 188422764 ABAZOAFEUWBPBT-KTRBRXNASA-N 244.338 1.829 0 50 BDAA Cc1ncc(Cn2cc(C[C@@H](C)O)nn2)s1 709180499 INVGYBSRSASYRG-SSDOTTSWSA-N 238.316 1.015 0 50 BDAA O=C(NOCc1cccnc1)[C@@H]1CCC=CO1 777873526 NXARURKHMRHPCF-NSHDSACASA-N 234.255 1.322 0 50 BDAA CCOC(=O)c1ccc(CC(C)=O)cc1 2580262 RJNSZJDYXNBUEF-UHFFFAOYSA-N 206.241 1.995 0 50 BDAA in-vitro O=C(O)Cc1cccc(OC(F)F)c1 2560139 FCKUTXMFTNGMNV-UHFFFAOYSA-N 202.156 1.915 0 50 BDAA in-vitro C[C@H](C(=O)N(CC1CC1)C1CCC1)n1cncn1 330101450 IAUICCMJUSWXHS-SNVBAGLBSA-N 248.330 1.630 0 50 BDAA CNC(=O)CCN1CC2(CCOCC2)C[C@H]1C 646100291 IPCHZAQGBPDDNB-LLVKDONJSA-N 240.347 1.014 0 50 BDAA O=C1NC(=O)[C@]2(C[C@H]3C[C@H]2[C@@H]2CCC[C@H]32)N1 238855450 RUZCPSMFTJYSPC-BSPPWYPYSA-N 220.272 1.021 0 50 BDAA in-vitro C[C@H]1CCCCN1CCN(C)c1cnccn1 1704312891 DRMWWHCNEAOXJH-LBPRGKRZSA-N 234.347 1.787 0 50 BDAA CCc1c(C)[nH][nH]c1=NCc1n[nH]c(C)c1C 1857529369 TYNXXDRXLHWIGZ-UHFFFAOYSA-N 233.319 1.654 0 50 BDAA Cc1nn(C)c(C(=O)NC[C@@H]2CC2(F)F)c1C 1857702245 FWOUKPYFCONBBZ-QMMMGPOBSA-N 243.257 1.422 0 50 BDAA N=c1ccnc(-c2cccc3nc(O)[nH]c23)[nH]1 1857717891 DJOLNMYIJFDQPW-UHFFFAOYSA-N 227.227 1.138 0 50 BDAA N[C@H](CO)c1ccc(C(F)(F)F)cc1 34384615 VDJAPRZLEXCFHF-MRVPVSSYSA-N 205.179 1.698 0 50 BDAA in-vitro c1ccc(-c2noc([C@H]3CCCN3)n2)nc1 12956994 KZBYZQKJWLTIKT-SECBINFHSA-N 216.244 1.556 0 50 BDAA CCCCC(=O)N1CCN(c2ccccn2)CC1 13745160 BPGVLZKAECSIGC-UHFFFAOYSA-N 247.342 1.920 0 50 BDAA O=C(O)CC(CC(=O)O)c1ccccn1 14987938 IYKCUIFYTXYMRX-UHFFFAOYSA-N 209.201 1.115 0 50 BDAA O=C(O)C[C@@H](O)c1nc2ccccc2[nH]1 99551 JXNVLFRNSKOUIE-MRVPVSSYSA-N 206.201 1.071 0 50 BDAA in-vitro C=CC(=O)NCc1ncc(C)c(OC)c1C 1262555318 NJOPEONWMOMZDN-UHFFFAOYSA-N 220.272 1.509 0 50 BDAA CN1CCC(NC(=O)c2ccccc2F)CC1 16605588 MLZXURLAIJUJLY-UHFFFAOYSA-N 236.290 1.650 0 50 BDAA CCOC(=O)c1cc(C(=O)O)c2cccnn12 1857783432 ODHQFBVBGBFCNM-UHFFFAOYSA-N 234.211 1.209 0 50 BDAA C[C@@H]1CN([C@H](C)C(=O)O)C[C@@H](c2ccccc2)O1 265219979 GLXBRWPDXDALMM-WZRBSPASSA-N 249.310 1.922 0 50 BDAA C[C@H](CN)N(C)C(=O)CCc1ccsc1 195542908 KEZTVYGQYRZDON-SECBINFHSA-N 226.345 1.486 0 50 BDAA CCn1cc(Nc2ncc(C)c(N(C)C)n2)nn1 2100545394 SLRZDLFPBJRHFK-UHFFFAOYSA-N 247.306 1.206 0 50 BDAA O=C(NC1CC1)c1n[nH]cc1-c1ccncc1 2325797962 CHKLKWLLIFEIQA-UHFFFAOYSA-N 228.255 1.364 0 50 BDAA O=c1cc(Nc2ccc(Cl)cc2)[nH]c(=O)[nH]1 169555 POKMZWROIKHVLE-UHFFFAOYSA-N 237.646 1.460 0 50 BDAA in-vivo CC(C)C[C@@H](NC(=O)c1ccccc1)C(=O)O 399557 POLGZPYHEPOBFG-LLVKDONJSA-N 235.283 1.916 0 50 BDAA biogenic,in-vitro CC(C)C(=O)NCC(C)(C)CNC(=O)C(C)C 2098216 BSJKVQOVPCYCNY-UHFFFAOYSA-N 242.363 1.557 0 50 BDAA COc1nccn2c(-c3cccc(N)c3)cnc12 2356161467 WQQCFJKYMNWRAY-UHFFFAOYSA-N 240.266 1.987 0 50 BDAA O=C(NCCO)Nc1ccc(Cl)cc1 2883411 QEZHKMSSOWUPSR-UHFFFAOYSA-N 214.652 1.454 0 50 BDAA CC(C)NC(=O)C(=O)N[C@H](C)c1ccccc1 2993999 TUDLMVLIMLWPFB-SNVBAGLBSA-N 234.299 1.388 0 50 BDAA CN(C(=O)OC(C)(C)C)[C@H]1C[C@H](O)C1 101714862 AWAUKBRXWGIKJB-OCAPTIKFSA-N 201.266 1.377 0 50 BDAA CCC(=O)N[C@H](C)COc1ccccc1 55730677 SQVNIAZGEIEXQF-SNVBAGLBSA-N 207.273 1.980 0 50 BDAA O=Cc1ccc(N2CCC(C(=O)O)CC2)o1 31973658 VSCUBKWEUNGUDJ-UHFFFAOYSA-N 223.228 1.393 0 50 BDAA Cc1ccc(N2C(=O)C=CC2=O)c(C)c1 78204 LWFUFCYGHRBLDH-UHFFFAOYSA-N 201.225 1.733 0 50 BDAA biogenic,in-vitro COc1ccc([C@@H](O)Cc2ccncn2)cc1 1494988 NCDZMQADLRAVOK-ZDUSSCGKSA-N 230.267 1.761 0 50 BDAA in-vitro Cc1nn(C)c(-c2nnc(S)n2C)c1Cl 6556423 XXYYRMWTFCGQHP-UHFFFAOYSA-N 243.723 1.466 0 50 BDAA CCC(CC)CC(=O)N[C@@H]1C=CS(=O)(=O)C1 71748124 RYRBCMABYYNEBV-SNVBAGLBSA-N 245.344 1.240 0 50 BDAA COC(=O)[C@H](Cc1ccccc1)N(C)C 39201107 ZQUSOVOPGJCBDN-NSHDSACASA-N 207.273 1.332 0 50 BDAA CCCn1ccnc1-c1nccn1CCC(N)=O 71498978 AMVSXNRXALEKKK-UHFFFAOYSA-N 247.302 1.032 0 50 BDAA Cc1ccc(O)c(CN2CCC[C@@H](N(C)C)C2)n1 156068662 RMDICUNKIFJBOK-GFCCVEGCSA-N 249.358 1.622 0 50 BDAA CS[C@@H](C)C(=O)N1CCC[C@@H]1CF 334649716 VHZBDMZRONZYDB-JGVFFNPUSA-N 205.298 1.698 0 50 BDAA O=C(O)c1ccc(OC2CCNCC2)cc1 42384257 XQXZKPIMWKGLGO-UHFFFAOYSA-N 221.256 1.516 0 50 BDAA O=c1ccccn1CCCN[C@@H]1CCSC1 379456549 NXTSOILEHGUIFS-LLVKDONJSA-N 238.356 1.334 0 50 BDAA CC(=O)N=c1c(C)ccc2n(C)cccc1-2 334159122 MSXLNVAQOSJNNU-UHFFFAOYSA-N 214.268 1.886 0 50 BDAA O=C(NCC1CCC1)N[C@@H]1CCc2[nH]ncc2C1 178500352 OGZBTABFICKKOT-LLVKDONJSA-N 248.330 1.366 0 50 BDAA CC(=O)N1CCC(c2ccc(CO)cc2)CC1 616619283 FUFOWYQURBKNLK-UHFFFAOYSA-N 233.311 1.905 0 50 BDAA O=C1C[C@@H]2CN(C(=O)OCc3ccccc3)C[C@H]12 261507817 MOBSPFZKVPTLGN-NEPJUHHUSA-N 245.278 1.844 0 50 BDAA CN(C)c1ccccc1-c1cnn(CC(=O)O)c1 534637798 JSQMZWHCJLHSPV-UHFFFAOYSA-N 245.282 1.701 0 50 BDAA CC(C)[C@H]1CCCN(CCn2cnnc2)C1 820759408 GSZVEVIFTRZJNK-LBPRGKRZSA-N 222.336 1.646 0 50 BDAA Cc1ccc(CN)c(OC[C@@H]2CCOC2)c1 51581368 JBPMLIRZXQJDRX-LLVKDONJSA-N 221.300 1.869 0 50 BDAA in-vitro COc1ncc(C(=O)O)cc1Br 84229498 DYSLRNROALTKNA-UHFFFAOYSA-N 232.033 1.551 0 50 BDAA in-vitro CCOC(=O)C1(CC2CC2)CCNCC1 67834153 UOHHSHUZKCPPAJ-UHFFFAOYSA-N 211.305 1.719 0 50 BDAA Cc1nc[nH]c1-c1nccn1C1CCOCC1 1857739759 QXZUKTVUKJBNKD-UHFFFAOYSA-N 232.287 1.933 0 50 BDAA COC(=O)[C@@H](CC(=O)O)Cc1ccccc1 2558237 BUNMUVFKMIOEQU-SNVBAGLBSA-N 222.240 1.493 0 50 BDAA in-vitro CC(C)(C)OC(=O)N[C@]1(C)CC[C@H](O)C1 215787685 TZTWGKRXKFXYGQ-GZMMTYOYSA-N 215.293 1.815 0 50 BDAA O=C(CO)NCc1ccc(F)c(Cl)c1 136817221 DMVVWYZIAHASDV-UHFFFAOYSA-N 217.627 1.088 0 50 BDAA CC/C(C)=C/CCN1C[C@@H]2CNC[C@@]2(CO)C1 1772819040 NZQUJWWIHRXXRH-NUIMBWKGSA-N 238.375 1.247 0 50 BDAA CC[C@H](C)NS(=O)(=O)c1ccc(OC)cc1 5120479 DDLCQPGEDXVFJJ-VIFPVBQESA-N 243.328 1.772 0 50 BDAA O=c1cc(-c2ccc(O)cc2)[nH]c(=S)[nH]1 5129282 WPNGNGKVFAIABV-UHFFFAOYSA-N 220.253 1.805 0 50 BDAA CCc1ccc(C)[n+](-n2c(C)cc(=O)cc2C)c1 5341533 XXKYDBIATMZPOK-UHFFFAOYSA-N 243.330 1.935 0 50 BDAA Cc1cnccc1N1CCC[C@H](c2nc[nH]n2)C1 373530158 OTUMJOJDEZLQTI-NSHDSACASA-N 243.314 1.892 0 50 BDAA O=C(Cc1ccccc1F)NC[C@@H]1CCCO1 8714193 NKJOSXJBKDJDCS-NSHDSACASA-N 237.274 1.663 0 50 BDAA C=CC(=O)NCc1ccnc(C(F)(F)F)c1 863971213 JKUXEMKZKYMNLP-UHFFFAOYSA-N 230.189 1.903 0 50 BDAA Cn1cc(-c2cnn(C)c2C(F)(F)F)nn1 1875283179 ILEDVFLIDZPLKV-UHFFFAOYSA-N 231.181 1.234 0 50 BDAA C=CC(=O)NC[C@@]1(CF)CC12CCOCC2 1875370503 RIPXIHSWXCEFJN-LBPRGKRZSA-N 227.279 1.445 0 50 BDAA Clc1cc([C@@H]2COCCO2)c(Cl)nn1 1775956432 ATXVGSMOWPJSOX-LURJTMIESA-N 235.070 1.871 0 50 BDAA COc1ccc([C@H]2CC[C@H]2N[C@H](C)CO)cc1 1775987822 RIVZYXZRIKJSIJ-LERXQTSPSA-N 235.327 1.912 0 50 BDAA Cc1cc(C)nc(CN(C)C[C@@H](O)C2CC2)c1 723868613 SMZFABCQDCROJD-CQSZACIVSA-N 234.343 1.901 0 50 BDAA Cn1nc(C(=O)NCCF)c2cc(F)ccc21 2325773524 PMSGMBWWDQSNCH-UHFFFAOYSA-N 239.225 1.412 0 50 BDAA O=C(N[C@H]1COC2(CCCCC2)C1)c1cnc[nH]1 219790279 UPUJYBKXAMODIZ-SNVBAGLBSA-N 249.314 1.631 0 50 BDAA C[C@]1(c2ccc(Cl)cc2)NC(=O)NC1=O 78251 FJMQOXCSOMULOY-SNVBAGLBSA-N 224.647 1.395 0 50 BDAA NNc1nc(-c2ccncc2)nc2ccccc12 78197 GBXZZNQQYDOFFU-UHFFFAOYSA-N 237.266 1.977 0 50 BDAA O=C(NC(=O)C(F)(F)F)NC1CCCC1 107975 RLMNDBINGPOEPA-UHFFFAOYSA-N 224.182 1.317 0 50 BDAA CC(C)(C)OC(=O)N1CCC(CN)CC1 161689 KLKBCNDBOVRQIJ-UHFFFAOYSA-N 214.309 1.592 0 50 BDAA biogenic,in-vitro CCNc1nc(C)cc(OC(F)F)n1 227159 YSZUWUQLUZVHDD-UHFFFAOYSA-N 203.192 1.818 0 50 BDAA O=C(O)C[C@@H](Cc1ccccc1)C(=O)O 291743 GTOFKXZQQDSVFH-SECBINFHSA-N 208.213 1.405 0 50 BDAA biogenic,in-vivo CC[C@@H](C)N1C(=O)CCC(=O)N1[C@H](C)CC 400314 WKDHKHBYZQXXLA-NXEZZACHSA-N 226.320 1.949 0 50 BDAA Cc1ccc(CC(=O)N2CCOCC2)cc1 466365 GJNKONHEQWFMHU-UHFFFAOYSA-N 219.284 1.396 0 50 BDAA CCOC(=O)c1c(N)[nH]c2ccccc12 1388832 KXEKODJGRSIGAU-UHFFFAOYSA-N 204.229 1.927 0 50 BDAA in-vitro OC[C@H](O)COc1ccc(Br)cc1 1624580 FZGZDDRZAZBANV-QMMMGPOBSA-N 247.088 1.181 0 50 BDAA CN(C)C[C@@H](O)c1cn(C)c2ccccc12 2006461 USFMLOCAUMOVRI-CYBMUJFWSA-N 218.300 1.773 0 50 BDAA CCCCNC(=O)C(=O)NCc1ccccc1 2998650 QGBMZIAMUKERNX-UHFFFAOYSA-N 234.299 1.219 0 50 BDAA Cc1nsc(N[C@@H](C)c2ccn[nH]2)n1 306517937 CQSMJPUQGGZTDQ-YFKPBYRVSA-N 209.278 1.743 0 50 BDAA CC[C@@H](C)n1nc(O)c2c(C)cc(=O)[nH]c21 8768231 CZUWBURUNWVPJE-SSDOTTSWSA-N 221.260 1.710 0 50 BDAA COc1cccc2c1O[C@]1(O)CCN(C)C[C@@H]1C2 101366875 ATSWJHVQQMWTTL-SMDDNHRTSA-N 249.310 1.270 0 50 BDAA Cn1c(O)nnc1SCc1ccns1 874434885 GUQKLEQVDSYMDH-UHFFFAOYSA-N 228.302 1.270 0 50 BDAA CC(=O)NCc1cc(=O)[nH]c(-c2cccs2)n1 63870075 PTBKAEOICMYPDB-UHFFFAOYSA-N 249.295 1.135 0 50 BDAA Cc1cccc(I)n1 39206282 NRQIFSBIYCSMQV-UHFFFAOYSA-N 219.025 1.995 0 50 BDAA in-vitro Fc1ccc(Cn2cc(-n3cnnn3)cn2)cc1 2786560 QFPZGGSRTXPDAS-UHFFFAOYSA-N 244.233 1.046 0 50 BDAA Cc1ccc(C(=O)NC2(C(F)F)CC2)n1C 334195150 JKYHEXSFNMZXJP-UHFFFAOYSA-N 228.242 1.861 0 50 BDAA C[C@@H]1CN(C(=O)C2(C)CC2)C[C@H]1C(=N)O 334219024 FJJFIBSPJKPBML-HTQZYQBOSA-N 210.277 1.416 0 50 BDAA C[C@H](C(=O)N1CC[C@@H](N)C1)c1cccc(F)c1 132255501 BKWOYYLDBCMEQF-JOYOIKCWSA-N 236.290 1.489 0 50 BDAA COC(=O)c1cc(F)c(C(=O)OC)cc1C 85662336 VLWQVKMFPSUFIR-UHFFFAOYSA-N 226.203 1.707 0 50 BDAA COc1cc(NC(=O)c2oc(C)nc2C)ccn1 289019063 BQVFEGVTHWZWPZ-UHFFFAOYSA-N 247.254 1.947 0 50 BDAA CCn1c(N2CCC(N)CC2)nc2ccccc21 43220236 RSEZCSZICHDHOC-UHFFFAOYSA-N 244.342 1.984 0 50 BDAA O=C(O)[C@H](F)[C@@H]1CCN(Cc2ccccc2)C1 224635183 GSTXIWSFBHXILL-VXGBXAGGSA-N 237.274 1.931 0 50 BDAA CCCCOc1ccc([C@H]2CC(=O)NC2=O)cc1 96901471 WMWKWPDLVAONJS-GFCCVEGCSA-N 247.294 1.996 0 50 BDAA CCN1CCO[C@@](O)(c2ccccc2)C1(C)C 96026945 NRGOCDHUYUCGFM-AWEZNQCLSA-N 235.327 1.962 0 50 BDAA C=CC(=O)N[C@H]1CC[C@@H](OC(F)F)C1 585122708 NCLUFCSBTCIWSE-NKWVEPMBSA-N 205.204 1.449 0 50 BDAA COC(=O)COc1ccc(C(=O)OC)cc1F 498050924 ZVQXOTITJGTYIZ-UHFFFAOYSA-N 242.202 1.164 0 50 BDAA CCCc1nc(N(C)CCCn2cccn2)no1 670461584 QEDKXDOFNKDOHT-UHFFFAOYSA-N 249.318 1.745 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2CC(N)C[C@@H]2C1 76675037 DPYIUHWPQGIBSS-RKDXNWHRSA-N 226.320 1.591 0 50 BDAA in-vitro COC(=O)Cc1ccc(Br)cn1 95933648 NIAATLPQSKGUBG-UHFFFAOYSA-N 230.061 1.560 0 50 BDAA in-vitro O=C1CCN(c2ncc(Cl)cn2)CC1 168018786 FESYZRGQGJLUGE-UHFFFAOYSA-N 211.652 1.299 0 50 BDAA C[C@@H]1CCCN(C(=O)[C@H]2[C@@H](C(=O)O)C2(C)C)C1 169676196 SOMJPPGYJWKMIA-BBBLOLIVSA-N 239.315 1.602 0 50 BDAA in-vitro CC1(C)CN(c2ncccc2F)C[C@@H]1O 279562161 UEGVWHVSUHDHHI-VIFPVBQESA-N 210.252 1.428 0 50 BDAA COc1ccnc(N2CCC[C@@H]3COC[C@@H]32)n1 665739444 MDDAPKZHYRDOJC-ZJUUUORDSA-N 235.287 1.100 0 50 BDAA CCc1nc(C)ccc1OCC(=O)NC1CC1 190779869 ACLXWTYGTMHUSY-UHFFFAOYSA-N 234.299 1.610 0 50 BDAA CSC(C)(C)CCN1CC[C@H](C(N)=O)C1 585086147 MMLJEZNHESPADZ-VIFPVBQESA-N 230.377 1.325 0 50 BDAA COC[C@H](CO)NC1CCC(C2CCC2)CC1 658000246 XDYHESRQWLCEJL-RUXDESIVSA-N 241.375 1.942 0 50 BDAA O=C1NN(Cc2cncc(Cl)c2)CCO1 1615572500 VMVQAGOUPSOKBT-UHFFFAOYSA-N 227.651 1.192 0 50 BDAA CN(C)c1cc(CC(=O)c2ccccc2)ncn1 88279 QZEBTGXUSWTKFO-UHFFFAOYSA-N 241.294 1.968 0 50 BDAA CCc1nn(C)c(NC(=O)[C@H]2C=CCN2)c1CC 1529185133 KMXGXRXWMNXLIX-LLVKDONJSA-N 248.330 1.011 0 50 BDAA C[C@H](NC(=O)CCC(=O)O)c1ccccc1 2168434 WUEKFTPKHWMMIP-VIFPVBQESA-N 221.256 1.729 0 50 BDAA in-vitro CC(=O)N[C@H](C(C)C)n1nnc2ccccc21 5284877 SBXAFEBEIRNGPB-LBPRGKRZSA-N 232.287 1.722 0 50 BDAA Cc1cccc(C)c1-n1nn[nH]c1=S 6557025 BPNGKLFVOMPRJQ-UHFFFAOYSA-N 206.274 1.942 0 50 BDAA in-vitro O=Cc1c(Br)ccnc1F 15444597 FNVAZIBHZKWOFE-UHFFFAOYSA-N 203.998 1.796 0 50 BDAA in-vitro NC(=O)[C@H](c1ccccc1Cl)N1CCCC1 35287422 IBDCMDIMPLMCLX-NSHDSACASA-N 238.718 1.962 0 50 BDAA in-vitro CC(C)CNC(=O)[C@@H]1CCC(=O)N(C2CC2)C1 11842867 PGTCHMMLOPZEIG-SNVBAGLBSA-N 238.331 1.160 0 50 BDAA Cc1cc(C)n(Cn2ccccc2=O)n1 5379340 LADBIENMMPHTQP-UHFFFAOYSA-N 203.245 1.167 0 50 BDAA O[C@@H]1CCN=C(S)N1c1ccccc1 13571432 LEVDQZLCMRNQIW-SECBINFHSA-N 208.286 1.501 0 50 BDAA COc1ccc2c(c1)/C(=C/c1c[nH]cn1)C(=O)N2 14806879 QNUKRWAIZMBVCU-WCIBSUBMSA-N 241.250 1.911 0 50 BDAA in-man CCOc1ccccc1-n1c(C)cc(=O)[nH]c1=O 15019012 OXZNAILIAOEZDD-UHFFFAOYSA-N 246.266 1.233 0 50 BDAA CC(C)(C)OC(=O)NCCNCC(F)F 163670662 OIZZVFCYYTUYJX-UHFFFAOYSA-N 224.251 1.366 0 50 BDAA Cc1ccnc(N(C)Cc2ccc(N)nc2)n1 127128109 YXJXRZGVVMVJOI-UHFFFAOYSA-N 229.287 1.399 0 50 BDAA CCCCC[C@@H](C)NC(=O)CCc1nn[nH]n1 864766490 CXSYDZQQYOSOIS-SECBINFHSA-N 239.323 1.217 0 50 BDAA COc1ccc(Cn2nc([C@@H](C)O)nc2C)cc1 1875290951 JPZASRGVEDKECM-SECBINFHSA-N 247.298 1.697 0 50 BDAA CN(CCCn1ccnc1)Cc1ccn[nH]1 284124476 UKIFFMRSCJVNHT-UHFFFAOYSA-N 219.292 1.128 0 50 BDAA Cc1cnc(C(=O)N2CCC[C@@H](CO)CC2)cn1 332197058 AZEYATAEOLINIG-LLVKDONJSA-N 249.314 1.020 0 50 BDAA O=C(C1CC1)N1C[C@@H]2CN3CCCC[C@@H]3[C@H]2C1 685939511 CDMKHOYEFYHYDV-RWMBFGLXSA-N 234.343 1.339 0 50 BDAA C[C@@]1(C(=O)N2CC[C@@H]3[C@H](C(=O)O)[C@@H]3C2)C=CCC1 923104616 RELWWYNDRMLEAF-BBGACYKPSA-N 249.310 1.522 0 50 BDAA CCc1ccccc1CN1C[C@@H](O)C[C@@H]1CO 225462903 YYUIHEUUAIQBNR-KGLIPLIRSA-N 235.327 1.177 0 50 BDAA Cc1cc(-c2ccccc2)nc2nnnn12 188776 BGHJBNXSXOFICP-UHFFFAOYSA-N 211.228 1.495 0 50 BDAA CCN1CCC(NC[C@@H]2CCCO2)CC1 220867 OODWBMKCUZHHRT-LBPRGKRZSA-N 212.337 1.239 0 50 BDAA C[C@H](Cc1c[nH]c2ccccc12)NC(N)=O 254674 PSFMVOVXJJUGPM-MRVPVSSYSA-N 217.272 1.767 0 50 BDAA biogenic CC(=O)Nc1cc2c(cc1C=O)OCO2 1873313 WTXGGRCXQNTYGL-UHFFFAOYSA-N 207.185 1.186 0 50 BDAA CNC(=O)C(=O)Nc1ccc(C)c(Cl)c1 2025057 DTOMWNIAORCXLD-UHFFFAOYSA-N 226.663 1.333 0 50 BDAA COc1cccc([C@@H]2O[C@@H]2C(=O)O)c1OC 2154933 IQSMAZGCLQABEP-UWVGGRQHSA-N 224.212 1.228 0 50 BDAA Nc1cncc(-c2cc(F)c(O)c(F)c2)n1 2356145758 VDRMFHFNTAQHKG-UHFFFAOYSA-N 223.182 1.710 0 50 BDAA CCOC(=O)C(F)(F)I 2569639 HGWXXIZVRRTDKT-UHFFFAOYSA-N 249.982 1.577 0 50 BDAA in-vitro C[C@@H](c1nnc2n1CCCCC2)n1cccn1 2356146915 ACFYSWHAXCWLDY-JTQLQIEISA-N 231.303 1.810 0 50 BDAA CCOC(=O)COc1ccc(F)cc1F 6655594 CUIDQZVFXLEWQO-UHFFFAOYSA-N 216.183 1.907 0 50 BDAA Oc1cnc(C(F)(F)C(F)(F)F)nc1 34100883 LLUXNKLVDFCEJB-UHFFFAOYSA-N 214.093 1.836 0 50 BDAA c1ccc2c(c1)CC[C@@H](NN1CCOCC1)C2 19169872 HOJOUYDDNZUIKJ-CQSZACIVSA-N 232.327 1.381 0 50 BDAA O=C(O)CCC[C@@H](O)Cc1ccccc1 143824791 NSUZKFWKXOKMAR-LLVKDONJSA-N 208.257 1.845 0 50 BDAA Nc1nc2nccc(/C=C/c3cccs3)n2n1 3884097 LNGIJABQYBEVQT-ONEGZZNKSA-N 243.295 1.938 0 50 BDAA C[C@H]1CN(Cc2ccccc2)CC[C@@H]1O 34104303 FMHMBUYJMBGGPO-AAEUAGOBSA-N 205.301 1.889 0 50 BDAA CCCN1C[C@H](C(=O)Nc2ccccc2)CC1=O 32497072 GVMRHNKEUTUGFY-LLVKDONJSA-N 246.310 1.884 0 50 BDAA Cc1ccc(C(=O)N2C[C@@H](F)C[C@H]2CO)o1 335335959 RTNQLFIGDGQYFN-IUCAKERBSA-N 227.235 1.133 0 50 BDAA O=C(O)c1cccc(N[C@@H]2CCC[C@H]2O)n1 263395727 HNOTXRKHTWKKQH-VXNVDRBHSA-N 222.244 1.105 0 50 BDAA Cc1cc(C)c(C(=O)NCCCn2cccn2)o1 175520390 LPAHGFXFDIWRTE-UHFFFAOYSA-N 247.298 1.913 0 50 BDAA Nc1cc2[nH]ncc2cc1Br 89197064 IHKSAYSIRMLMQG-UHFFFAOYSA-N 212.050 1.908 0 50 BDAA CCOC(=O)c1cnn(C)c1C(F)F 44831884 AYCXDJXKBPZTTR-UHFFFAOYSA-N 204.176 1.534 0 50 BDAA in-vitro CCn1cc(Oc2cnc(C(=O)O)cn2)cn1 228124847 VVMCEJCTTJKZDE-UHFFFAOYSA-N 234.215 1.184 0 50 BDAA Cc1nc(=NC[C@@H]2CC[C@H](C)N2C)s[nH]1 382179166 YWOBVMGMXXTCHT-CBAPKCEASA-N 226.349 1.163 0 50 BDAA Cc1[nH]nc(C(=O)N2C[C@H]3CC[C@H]2C3)c1Cl 426489617 KDJGMWAOOZQNDQ-YUMQZZPRSA-N 239.706 1.996 0 50 BDAA Cc1ccccc1/C=C/C(=O)N1CCC[C@H]1CN 178270329 PKLLPFLHIQDACS-VFNNOXKTSA-N 244.338 1.958 0 50 BDAA O=C(c1cc(F)ccc1O)N1CCCOC1 293701049 TUCCACCRPNUZHR-UHFFFAOYSA-N 225.219 1.351 0 50 BDAA Cc1nnc(CN2C[C@H](C3CC3)[C@@H](N)C2)s1 91326372 FHLGFDPMVIGBAC-ZJUUUORDSA-N 238.360 1.016 0 50 BDAA OC[C@@H]1CCCN([C@H]2C[C@H]3CC[C@H]2C3)C1 299872833 PRZFEQNOVKDABP-RNJOBUHISA-N 209.333 1.879 0 50 BDAA Cc1cnn(CCCN2C[C@@H]3CC[C@H](C2)[C@H]3N)c1 534649237 GVPMIEXRAMAJHH-BTTYYORXSA-N 248.374 1.251 0 50 BDAA CCNC(=O)[C@H](C)Oc1ccccc1C 1066170 SUWBGQVOTIVXOR-JTQLQIEISA-N 207.273 1.898 0 50 BDAA CCOC(=O)CCc1cncc(Cl)n1 382743826 PJFXEAFIENOHLF-UHFFFAOYSA-N 214.652 1.626 0 50 BDAA Cc1ccc2c(c1)CN(CCN)C[C@H](C)O2 299788660 ZCOGKPIFGOIKOX-NSHDSACASA-N 220.316 1.537 0 50 BDAA Cc1cccc2ncn([C@H]3CCOC3)c(=O)c12 584891002 KNVPSXRNKHEPSS-JTQLQIEISA-N 230.267 1.666 0 50 BDAA CC[C@@H](NC(=O)c1cncn1C)c1cnn(C)c1 584894246 XJYFWHMOYFFPQK-SNVBAGLBSA-N 247.302 1.035 0 50 BDAA CCn1nc(C)cc1C(=O)Nc1cn(C)nc1C 741194354 HVFNEZFIZPODMI-UHFFFAOYSA-N 247.302 1.506 0 50 BDAA N[C@H](c1nccs1)C1(O)CC(CF)(CF)C1 958527562 CYIHVXTYTQNKJP-SSDOTTSWSA-N 248.298 1.593 0 50 BDAA COc1cc2nc(O)oc(=O)c2cc1F 958719503 DKQOXDXHYUHQCT-UHFFFAOYSA-N 211.148 1.041 0 50 BDAA Nc1cc2c(cc1Br)CCNC2=O 1772716102 PEAKNVLUUINZPK-UHFFFAOYSA-N 241.088 1.317 0 50 BDAA CN(C)[C@H]1CCC[C@@H]1NC(=O)C1CCOCC1 1565510545 OYGHQQPOEVHFMU-RYUDHWBXSA-N 240.347 1.012 0 50 BDAA C[C@@H]1O[C@H](C)C[C@@H]1C(=O)N1CC(OC(F)F)C1 632669978 YQNSSUPYMDJJHE-FJXKBIBVSA-N 249.257 1.250 0 50 BDAA CC(C)(O)[C@H]1CCN(c2ncc(Cl)cn2)C1 670434405 IMMQGXJZRIBNSE-QMMMGPOBSA-N 241.722 1.727 0 50 BDAA CC1=N[C@H](C)C(=O)Nc2ccc(F)cc21 1615057750 IMSWCHAMEBRXEB-SSDOTTSWSA-N 206.220 1.975 0 50 BDAA Brc1ccnc(N2CCOCC2)c1 40456706 RHEDZKKCXNVSPI-UHFFFAOYSA-N 243.104 1.681 0 50 BDAA in-vitro CCN(C)c1ccnc(N[C@H](C)C(C)(C)O)n1 1506405230 IZLQXLZWPPAMSX-SECBINFHSA-N 238.335 1.504 0 50 BDAA C[C@@H]1O[C@H](C)Cc2c(C(=O)N(C)C)n[nH]c21 1857529851 GTFZEDKOZAGKTG-RQJHMYQMSA-N 223.276 1.134 0 50 BDAA Cc1ccc2nc(C(=O)N3CC=CC3)c(F)n2c1 1857702466 BZDPIWLOLIAVSA-UHFFFAOYSA-N 245.257 1.794 0 50 BDAA CN(CCn1cnc2ccccc21)[C@H]1CCOC1 1857726797 CRAYLRGAQYVZTK-LBPRGKRZSA-N 245.326 1.757 0 50 BDAA COc1ccc(CNC[C@@H]2CCCN2C)cc1 221164097 INHUBZGVAKKUNI-ZDUSSCGKSA-N 234.343 1.879 0 50 BDAA CCCNS(=O)(=O)c1ccc(F)cc1 3361058 MTBBWACEQXVMRS-UHFFFAOYSA-N 217.265 1.514 0 50 BDAA in-vitro C[C@H](N)C(=O)N1CCC[C@H]2CCC[C@@H](C)[C@H]21 230305504 BGLHZGJZCRWPCM-WRWGMCAJSA-N 224.348 1.761 0 50 BDAA O=C(N[C@H]1CC12CC2)c1ccncc1F 335099532 KTHOHXKQMXBELQ-VIFPVBQESA-N 206.220 1.503 0 50 BDAA O=C(O)[C@@H]1[C@H]2CC[C@@]1(c1cccnc1)C2 757124074 ZIMVCJMKTIIGQY-PEXQALLHSA-N 203.241 1.834 0 50 BDAA COC(=O)c1noc2ncc(Cl)nc12 144193299 WCIHVCUELIPOED-UHFFFAOYSA-N 213.580 1.058 0 50 BDAA in-vitro C[C@@H](CN)N(C)C(=O)CCc1ccsc1 195542906 KEZTVYGQYRZDON-VIFPVBQESA-N 226.345 1.486 0 50 BDAA NS(=O)(=O)Cc1cccc(Cl)c1F 163310588 LOWZAWYOHMMCJL-UHFFFAOYSA-N 223.656 1.268 0 50 BDAA COC(=O)Cc1ccc([N+](=O)[O-])cc1C(=O)O 165792465 SOEHEDZSEMCWQE-UHFFFAOYSA-N 239.183 1.009 0 50 BDAA CC(=O)N1Cc2ccccc2C[C@@H]1C(=O)O 3073972 CNBQGXOEOOVTPA-LLVKDONJSA-N 219.240 1.044 0 50 BDAA in-vitro CC(C)[C@@H]1OCC[C@@H]1C(=O)Nc1ccc(=N)[nH]c1 422778156 AGUDNOYIECXZDK-JQWIXIFHSA-N 249.314 1.494 0 50 BDAA COC1CC(C(=O)Nc2nccnc2C(C)C)C1 906428087 YSGPVUNJBBUJMC-UHFFFAOYSA-N 249.314 1.964 0 50 BDAA O=C(O)CC1(c2cccc(F)c2)CNC1 1857787200 PHUDOBCFKNFZHZ-UHFFFAOYSA-N 209.220 1.141 0 50 BDAA CO[C@@H](CNc1cccc2nncn12)C(C)C 892752334 GNDKYFKPWGQLPM-JTQLQIEISA-N 234.303 1.812 0 50 BDAA O=C(N[C@@H](O)C(Cl)(Cl)Cl)C1CCC1 1857798475 IOUPAWAEQHAUME-LURJTMIESA-N 246.521 1.591 0 50 BDAA CN1CC[C@@H]2CC[C@H](C1)N2c1nccs1 895190800 BCILTAIXIHYJRX-VHSXEESVSA-N 223.345 1.816 0 50 BDAA CC(C)=CCNc1ncnc2[nH]cnc12 32351 HYVABZIGRDEKCD-UHFFFAOYSA-N 203.249 1.731 0 50 BDAA biogenic,in-vivo O=Cc1cn(CC(=O)NC2CC2)c2ccccc12 107424 ZEKGIGQHDYZTCG-UHFFFAOYSA-N 242.278 1.732 0 50 BDAA Cc1sc2ccccc2[n+]1CCC(=O)O 294938 JEFFCLISTHLCQM-UHFFFAOYSA-O 222.289 1.972 0 50 BDAA in-vitro CCNC(=O)c1cc(OC)c(OC)cc1OC 618613 WJGCZZJYQWMURE-UHFFFAOYSA-N 239.271 1.462 0 50 BDAA NC(=O)C(=O)Nc1nc(-c2ccccc2)cs1 2262118 PKWXTLHKQFEOJK-UHFFFAOYSA-N 247.279 1.234 0 50 BDAA CNS(=O)(=O)Cc1ccccc1Cl 4839763 MTDTXGKGAKGHCJ-UHFFFAOYSA-N 219.693 1.389 0 50 BDAA CC(C)C1=CC[C@@H](C(=O)O)[C@H](C(=O)O)C1 4863042 OAKIBDGEEQFWHU-RKDXNWHRSA-N 212.245 1.764 0 50 BDAA CS[C@H](C)C(=O)N1CCC=C(F)C1 306472207 JYNMBXINELUSKX-SSDOTTSWSA-N 203.282 1.824 0 50 BDAA Cc1occc1-c1nnc(SCC(=O)O)o1 6747323 CEYAFQMDXVBCHZ-UHFFFAOYSA-N 240.240 1.815 0 50 BDAA Cc1nc2ncnn2c2c1C(=O)CC(C)(C)C2 55104386 BGVLCDMNNMBLQQ-UHFFFAOYSA-N 230.271 1.588 0 50 BDAA CN(C)Cc1ccc(C(=O)NCc2ccco2)o1 20212649 RZTFPCOGXHTTMC-UHFFFAOYSA-N 248.282 1.864 0 50 BDAA COC(=O)c1ccc2c(c1)CCC[C@H]2N 39085521 PBMWFDPFLABNFP-LLVKDONJSA-N 205.257 1.809 0 50 BDAA C[C@H]1C[C@@H](O)CCN1C(=O)OC(C)(C)C 39109650 RCXJVQLRZJXWNM-IUCAKERBSA-N 215.293 1.767 0 50 BDAA C[C@@H](CN1CCc2ccccc2C1)C(=O)O 35759448 FBFXKPZBHPXTBD-JTQLQIEISA-N 219.284 1.765 0 50 BDAA COC(=O)c1ccccc1COn1cccn1 328593882 VRBVQNUJKGVXIT-UHFFFAOYSA-N 232.239 1.299 0 50 BDAA C[C@H]1CN(C(=O)/C=C2\CC[C@@H](C)C2)C[C@@H](C)N1 328596530 ZZEARNNGQWSEDS-UGQSCUOLSA-N 236.359 1.942 0 50 BDAA Cc1ccc2c(c1)[nH]c(=O)n2C1CCNCC1 34156083 AWSJFOUAEDCEGT-UHFFFAOYSA-N 231.299 1.563 0 50 BDAA O=C(O)CN1CCC[C@@H]1C[C@@H](O)c1ccccc1 237990292 BAXZYWRULCPINE-CHWSQXEVSA-N 249.310 1.659 0 50 BDAA CCn1nc(-c2ccc(CO)cc2)nc1N(C)C 426409012 QNDVEEZGBTYYLJ-UHFFFAOYSA-N 246.314 1.523 0 50 BDAA N=C(N)NCCCOC1CCCCCCC1 95918049 UUCDHHHDVBPLHX-UHFFFAOYSA-N 227.352 1.989 0 50 BDAA CCCN1CC[C@@H](CNC(=O)c2cc[nH]c2C)C1 267391373 VBVQZLRDZNCYJR-LBPRGKRZSA-N 249.358 1.785 0 50 BDAA Cc1cc(C(=O)NCCc2nccn2C)c(C)o1 534584920 XZHWLZOABZMPIW-UHFFFAOYSA-N 247.298 1.602 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@H]2C=C(N)C[C@@H]2C1 265540563 FQNLIKBCVNXITL-DTWKUNHWSA-N 224.304 1.716 0 50 BDAA CNC(=O)C[C@H]1CCN(Cc2ccoc2)C1 823821100 TZPVMSRRACMOJW-SNVBAGLBSA-N 222.288 1.238 0 50 BDAA CCO[C@H]1COC[C@@H]1Nc1ncnc2[nH]ccc12 584894757 LNKBGUJUQWVXED-UWVGGRQHSA-N 248.286 1.174 0 50 BDAA C[C@@H](n1cnc2ncccc2c1=O)C(F)(F)F 584896667 QDWKCZQJQITNSV-ZCFIWIBFSA-N 243.188 1.915 0 50 BDAA Cc1ccc(OCC(=O)O)cc1C(=O)O 958527802 DUEKLSWFGWMXRQ-UHFFFAOYSA-N 210.185 1.157 0 50 BDAA CCC[C@@H](N)C1(O)CC(C)(C)NC(C)(C)C1 958528352 NLIGFGPXUGUTPM-SNVBAGLBSA-N 228.380 1.786 0 50 BDAA c1ccc2oc(N3CCC34COC4)nc2c1 408523012 NUTNUCNCYHCBJD-UHFFFAOYSA-N 216.240 1.807 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@]2(CC[C@@H]2N)C1 91304816 ARDLFRHCGVVGHP-JOYOIKCWSA-N 226.320 1.735 0 50 BDAA in-vitro CC(=O)c1ccc(NS(C)(=O)=O)cc1 100031415 BQBFGIIQPXLTKM-UHFFFAOYSA-N 213.258 1.261 0 50 BDAA in-vitro OCCN1Cc2ccccc2C2(CC2)C1 186178925 CZIKHRQZVTTWHM-UHFFFAOYSA-N 203.285 1.526 0 50 BDAA Cc1cnc2cc(C(=O)N[C@@H]3CCOC3)ccn12 654948202 ZOQJOHWTJSVGMF-LLVKDONJSA-N 245.282 1.161 0 50 BDAA Cc1cc(=N[C@@H](C)c2ncccn2)[nH]c(C)n1 1875272576 JXIULVUPRSWKCZ-VIFPVBQESA-N 229.287 1.478 0 50 BDAA CC(C)C[N@@]1C[C@@H]1C(=O)N1CCCCC1 1857741687 MBTGLWRCIRODRD-RISCZKNCSA-N 210.321 1.339 0 50 BDAA O=C1NCC[C@H]1n1ccnc1-c1cccc(F)c1 1875240082 HQZCZBULAMOIKQ-LLVKDONJSA-N 245.257 1.750 0 50 BDAA CN(C)c1nc(NCc2ccoc2)ncc1F 1704328334 MEPQFKPOUIUFGP-UHFFFAOYSA-N 236.250 1.887 0 50 BDAA CC[C@H](O)Cn1cnc2cc(OC)ccc2c1=O 157052802 YNNOQIVGUVFJGQ-VIFPVBQESA-N 248.282 1.176 0 50 BDAA CCN1CCN(c2ccccc2C=O)CC1 2563696 PCAHVXDDADHPLQ-UHFFFAOYSA-N 218.300 1.641 0 50 BDAA in-vitro C[C@@]1(NCc2cccc(C(N)=O)c2)CCOC1 120217467 LURXBRWOFGXCMO-CYBMUJFWSA-N 234.299 1.054 0 50 BDAA Cn1nc(-c2cccs2)cc1C(=O)O 12370339 YSTOGMCNCZGBTG-UHFFFAOYSA-N 208.242 1.847 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1C[C@@H]2C[C@H](N)[C@H]2C1 253182211 IIZSRECJUBGQCE-CIUDSAMLSA-N 212.293 1.201 0 50 BDAA in-vitro Cc1noc(=O)n1Cc1cccc2cccnc12 1875391362 SAQQRFICSNDMFF-UHFFFAOYSA-N 241.250 1.741 0 50 BDAA Cc1nnc(CN[C@H]2CCC[C@]2(C)CO)s1 381366685 GZNIOPFRBXLYME-GXSJLCMTSA-N 241.360 1.487 0 50 BDAA CN(Cc1ccccc1)[C@@H]1CCCNC1 34791709 AOFYPWKDRUVVTF-CYBMUJFWSA-N 204.317 1.870 0 50 BDAA in-vitro CCC(=O)N1CCN(c2ccccc2OC)CC1 5393138 APZUZGJPGKLXSZ-UHFFFAOYSA-N 248.326 1.754 0 50 BDAA NC(=S)NN=Cc1ccccc1Cl 5548910 ZGPJVXICCFYSRT-UHFFFAOYSA-N 213.693 1.507 0 50 BDAA O=C(Cn1nc2ccccc2n1)N[C@H]1C=CCC1 1857696373 XPJVOMPAEAYGMK-JTQLQIEISA-N 242.282 1.266 0 50 BDAA COC(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1 56487 WTRWSSDZHQOPJI-NSHDSACASA-N 233.267 1.208 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CCO[C@@H]2CC(=O)C[C@@H]21 1857779822 PBPWEAGKPSLKJA-VHSXEESVSA-N 241.287 1.354 0 50 BDAA C[C@H]1C[C@H]1c1nc(-c2ccc(N)nc2)no1 874435272 QBUFWJZDUZPIHD-POYBYMJQSA-N 216.244 1.837 0 50 BDAA C=CC(=O)Nc1cccc2c1COCC2 888098690 SJZODDPPYHKXOI-UHFFFAOYSA-N 203.241 1.884 0 50 BDAA C[C@]1(C(=O)N2CC[C@@](O)(Cn3ccnn3)C2)CCc2ccccc2C1 160196582 FVFSLHJEMSTULN-AGIUHOORSA-N 340.427 1.437 0 50 BDAA CCc1nsc(N[C@@H]2CCC[C@@H]2C(N)=O)n1 301742326 LSPAVXMHSDKSMX-NKWVEPMBSA-N 240.332 1.166 0 50 BDAA COc1cc(CN2C(=O)[C@@H](C)[C@@H](C)C2=O)ccn1 330507397 MTQOSLHJQZJWES-DTORHVGOSA-N 248.282 1.231 0 50 BDAA Cc1c(F)cccc1NC(=O)C1(C)CNC1 335018381 GZQNQHPBSNZBFQ-UHFFFAOYSA-N 222.263 1.682 0 50 BDAA COCC1(CN[C@@H]2CCNC(=O)CC2)CCC1 396744974 XHYXLGLJAFDVAA-NSHDSACASA-N 240.347 1.061 0 50 BDAA O[C@@H]1Cc2ccccc2[C@@H]1N[C@@H]1C[C@@H]2COC[C@@H]21 1616039332 XEHASVSLCJLTAA-RCSLCFTFSA-N 245.322 1.269 0 50 BDAA Cc1cc(C)cc([C@H](CO)NCc2nc[nH]n2)c1 2325772071 WADWMUSYTFFDDK-LBPRGKRZSA-N 246.314 1.245 0 50 BDAA O=C1c2ccccc2C(=O)N1C[C@H]1CCCO1 59203 ZNBXDWLLIYOFNP-SECBINFHSA-N 231.251 1.462 0 50 BDAA Nc1nc2c(s1)C(=O)c1ccccc1-2 187908 ZRWXDUYMLJIIFG-UHFFFAOYSA-N 202.238 1.937 0 50 BDAA CCNC(=O)c1c(C)nc2ccccn12 289649 SGVCYOLDXNXLSB-UHFFFAOYSA-N 203.245 1.392 0 50 BDAA ON1C(c2ccc[nH]2)N(O)[C@@H]2CCCC[C@H]21 1202853 QOACQVXVYGUGDI-NXEZZACHSA-N 223.276 1.721 0 50 BDAA COc1cc(OC)c(C(C)=O)cc1OC 1594121 GUTMBHHLVSFJIP-UHFFFAOYSA-N 210.229 1.915 0 50 BDAA COc1cc(OC)c(C[C@@H](C)N)c(OC)c1 2015684 DDGNOUVDFKXADP-MRVPVSSYSA-N 225.288 1.602 0 50 BDAA in-vitro Cc1nc(-c2cncnc2)nc(C)c1C 2356163372 AQWYJMIBVJOBFM-UHFFFAOYSA-N 200.245 1.859 0 50 BDAA CC(C)NC[C@@H]1COc2ccccc2O1 4284608 YWVKUINDDXVDHE-SNVBAGLBSA-N 207.273 1.824 0 50 BDAA CCCSCC(=O)NC[C@@H]1CCCN(C)C1 67678639 KVTQSCFTOQPAHP-NSHDSACASA-N 244.404 1.588 0 50 BDAA CCCO[C@@H](C)CNC1CCN(C(C)=O)CC1 65420343 NUBUFDFKMZLVRX-NSHDSACASA-N 242.363 1.402 0 50 BDAA COC(=O)[C@H](NC(=O)OC(C)(C)C)C1CC1 34455896 DKYLCANTGPRCHY-MRVPVSSYSA-N 229.276 1.463 0 50 BDAA Cc1cnccc1CNC(=O)c1ccnn1C 188916471 BCVQSPSFEOUCCB-UHFFFAOYSA-N 230.271 1.054 0 50 BDAA C=CS(=O)(=O)c1ccc(C(=O)O)cc1 39641469 XVNBCTUERGUCCX-UHFFFAOYSA-N 212.226 1.302 0 50 BDAA CCN(CCn1cccn1)C(=O)c1cc(C)n[nH]1 71681490 QRJRLNBBYZGQCV-UHFFFAOYSA-N 247.302 1.077 0 50 BDAA O=C(O)C[C@]1(C(=O)O)CCc2ccccc21 39255378 LUVIQIGKOIMWIG-GFCCVEGCSA-N 220.224 1.430 0 50 BDAA Cc1ccc(C(=O)N(C)[C@H](C)CN)cc1C 158430116 MOHILYANBJXRRZ-LLVKDONJSA-N 220.316 1.723 0 50 BDAA C[C@@H](C[S@](C)=O)N(C)Cc1ccccc1 158573132 QNVFOUAMZDXEEL-XHDPSFHLSA-N 225.357 1.885 0 50 BDAA O=C(CCC(F)(F)F)N1CCSCC1 334615331 CCMSKAXKXSSZCZ-UHFFFAOYSA-N 227.251 1.904 0 50 BDAA C[C@H]1CN(C(=O)NCC[C@@H](C)F)CCO1 336109240 LCUNIGNJPRNOFK-BDAKNGLRSA-N 218.272 1.165 0 50 BDAA C[C@H]1COCC[C@H]1CNS(=O)(=O)C1(C)CC1 336274814 OHXJHIYDYPZIEA-UWVGGRQHSA-N 247.360 1.131 0 50 BDAA CCOC(=O)c1ccc(N)nc1C(F)(F)F 144535891 QCJFLWINVKSHRY-UHFFFAOYSA-N 234.177 1.859 0 50 BDAA COC(=O)c1cc(N)c(O)cc1Cl 259923378 AYUXYZZBNXLJAV-UHFFFAOYSA-N 201.609 1.414 0 50 BDAA COC(=O)[C@@]12[C@H]3C[C@@H]4[C@@H]1[C@]41[C@H]4C=C[C@@H](C4)[C@]321 257355310 AEPMCCIDDSKLOP-DMUARENGSA-N 214.264 1.618 0 50 BDAA COC(=O)c1ccc(OC)nc1C(F)(F)F 259615551 NBHRVFQBRHWCCK-UHFFFAOYSA-N 235.161 1.896 0 50 BDAA COC(=O)[C@H]1CCN(C)c2ccccc21 260607967 XCPCJJNHYKJTCR-JTQLQIEISA-N 205.257 1.783 0 50 BDAA C[C@H](N(C)C(=O)C12CC(C1)C2)C(C)(C)O 627601624 MFGNVFCSRACDKB-QTZUAFFRSA-N 211.305 1.404 0 50 BDAA CC(=Cc1ccccc1)CN1CC[C@H](C(N)=O)C1 1857528141 KCEHZIMSQLELNY-AWEZNQCLSA-N 244.338 1.897 0 50 BDAA Cc1nonc1CN[C@@H](C)CCn1cccn1 584890022 YPDBBXGJQMRBJV-VIFPVBQESA-N 235.291 1.143 0 50 BDAA Brc1ccc2c(n1)NCCO2 77011724 OTGDCHNSXQUISE-UHFFFAOYSA-N 215.050 1.648 0 50 BDAA in-vitro CN(c1nc(O)c2cnn(C)c2n1)[C@@H]1CC1(C)C 408354470 LAAAXLQNRBYFRB-MRVPVSSYSA-N 247.302 1.304 0 50 BDAA CC(C)Oc1cc(F)ccc1OCCO 170090361 SZGPEKNGRMXPBM-UHFFFAOYSA-N 214.236 1.984 0 50 BDAA Cc1n[nH]c(C)c1NC(=O)[C@@H]1CCCO[C@@H]1C 188835460 NVCXDVLZVDPVLS-NXEZZACHSA-N 237.303 1.780 0 50 BDAA OCc1ccnc(NC[C@@H]2CCSC2)c1 585118212 HAMPGUOUTPSHCF-JTQLQIEISA-N 224.329 1.739 0 50 BDAA Cc1ccccc1CN[C@H]1C(=O)NCC[C@@H]1C 193563218 RJOHUIMPKRRQJP-WCQYABFASA-N 232.327 1.609 0 50 BDAA C=Cn1cc(CNCC2CCOCC2)cn1 194353304 FYLLLIXPDLLZQV-UHFFFAOYSA-N 221.304 1.500 0 50 BDAA NC(=O)C1CCN(CCCc2ccccc2)CC1 757154 YQLILXGWOBOBGR-UHFFFAOYSA-N 246.354 1.817 0 50 BDAA CCOC(=O)CC(=O)c1ncccc1F 113990311 IPVDCFDOQGHIEC-UHFFFAOYSA-N 211.192 1.357 0 50 BDAA C[C@]1(C(=O)O)CC(c2ccccc2)=NO1 4992554 HHSXXVCKNAZBGR-LLVKDONJSA-N 205.213 1.654 0 50 BDAA in-vitro Cc1nn(C)c2nccc(NC[C@@H]3CCCO3)c12 333643025 IOWPCGQUHSSMLE-JTQLQIEISA-N 246.314 1.868 0 50 BDAA CCOC(=O)c1ccc2c(c1)C[C@@H](N)C2 261267633 IFKPYCBJMWEOLP-NSHDSACASA-N 205.257 1.289 0 50 BDAA Nc1nccnc1OCc1ccccc1 34183876 QKEQFJXWHGVJJU-UHFFFAOYSA-N 201.229 1.638 0 50 BDAA in-vitro COc1cccc(F)c1N1CCNCC1 34626777 FNYYIKRCDSATNB-UHFFFAOYSA-N 210.252 1.244 0 50 BDAA in-vitro CCSCC[C@H](C)N(C)C(=O)[C@@H](C)N 121643840 MCLMRJIDUQYFBT-DTWKUNHWSA-N 218.366 1.324 0 50 BDAA CCc1ccc(CNc2nnnn2C)cc1 5019125 HVTYOTOIVMNQCW-UHFFFAOYSA-N 217.276 1.385 0 50 BDAA O=C(NCc1ccco1)c1ccc(O)cc1 19837119 JQRWLVSQDVROMZ-UHFFFAOYSA-N 217.224 1.915 0 50 BDAA Cc1ccc(CNC(=O)[C@@H]2CC2(F)F)nc1 335500917 ODAVWJGMRRVDDW-VIFPVBQESA-N 226.226 1.661 0 50 BDAA Cc1cnn(CCNc2ccc(F)cn2)c1 225476863 IBSWUHJDNCYWRM-UHFFFAOYSA-N 220.251 1.838 0 50 BDAA C=CC(=O)NCC1CCN(C2CC2)CC1 863970905 ZDNQKJICXBIHEI-UHFFFAOYSA-N 208.305 1.163 0 50 BDAA CC(=O)N1C[C@@H]2CCO[C@@H]2CC(C)(C)C1 1875281358 LURGUHLZOBYVGU-WDEREUQCSA-N 211.305 1.670 0 50 BDAA CC(C)(C)c1n[nH]cc1C(=O)NC1CSC1 880727090 FREXXJVTJNLEMT-UHFFFAOYSA-N 239.344 1.552 0 50 BDAA O[C@@H]1Cc2ccccc2[C@H]1N[C@@H]1C[C@@H]2COC[C@@H]21 1775985180 XEHASVSLCJLTAA-COWZWYNKSA-N 245.322 1.269 0 50 BDAA CC(C)n1ccc(C(=O)N[C@@H](C)c2nc[nH]n2)n1 330720918 BRHXKRHPEUNCEN-QMMMGPOBSA-N 248.290 1.073 0 50 BDAA C1CCn2c(nnc2CN2CCC3(CCC3)C2)C1 335714844 PRMVWDFBYHXXDF-UHFFFAOYSA-N 246.358 1.990 0 50 BDAA c1cc2c(cn1)CCC[C@H]2NC[C@H]1COCCO1 934081573 FUCPDEBOYXMRIC-GXTWGEPZSA-N 248.326 1.464 0 50 BDAA COc1ccc([C@H]2CC(C)=NN2C=O)cc1OC 249587 NAEJYBMFXRIYHX-LLVKDONJSA-N 248.282 1.983 0 50 BDAA biogenic CC(C)[C@H](C(=O)O)N1C(=O)c2ccccc2C1=O 40939 UUIPGCXIZVZSEC-SNVBAGLBSA-N 247.250 1.392 0 50 BDAA in-vitro Cc1nc(O)nc(O)c1CN1CCCCC1 258322 WSTDDOLPOMWNCC-UHFFFAOYSA-N 223.276 1.182 0 50 BDAA COc1cc2c(cc1-c1ncccn1)OCO2 2356157077 DFMSSIZTEKAERX-UHFFFAOYSA-N 230.223 1.881 0 50 BDAA CCN(CC)c1ccc(C(=O)O)cc1N 55526905 VWXFRCUFJXXRDC-UHFFFAOYSA-N 208.261 1.813 0 50 BDAA COc1cc(CN2CC(C)C2)cc2c1OCCO2 225511380 XZDJEMBYSMUNJF-UHFFFAOYSA-N 249.310 1.918 0 50 BDAA NC(=O)CNC(c1ccccc1)c1ccccc1 57406992 WBXZYSPLBBPZRA-UHFFFAOYSA-N 240.306 1.851 0 50 BDAA O=C(O)Cn1nnc(-c2ccc(Cl)cc2)n1 818862 IFIZLMBMWFHCOO-UHFFFAOYSA-N 238.634 1.078 0 50 BDAA Nc1cc(Br)cc2c1OCO2 115388669 TYSVFBOLGCFLGI-UHFFFAOYSA-N 216.034 1.760 0 50 BDAA COc1ccc(-c2cc(O)nc(NC#N)n2)cc1 20249764 DXXNSGQXXSNMTL-UHFFFAOYSA-N 242.238 1.751 0 50 BDAA CC(=O)Nc1ccc(-c2cc[nH]n2)cn1 67934934 HKJTYXVQMGEFRS-UHFFFAOYSA-N 202.217 1.430 0 50 BDAA CC(=O)N[C@@H](C)c1nc2ccccc2[nH]1 200897 DQAFWJOMDWZTBB-ZETCQYMHSA-N 203.245 1.760 0 50 BDAA Nc1cccc(N2CCCCS2(=O)=O)c1 11847678 JTZFZDZLWRXIGV-UHFFFAOYSA-N 226.301 1.199 0 50 BDAA COc1c(F)ccc(CC(=O)O)c1F 2527862 BRCGWQOBPODKMO-UHFFFAOYSA-N 202.156 1.601 0 50 BDAA CCN(CC)C(=O)c1cc(F)ccc1N 34959009 ZTHFIYXUPWXSDW-UHFFFAOYSA-N 210.252 1.890 0 50 BDAA C[C@@]1(C(=O)O)CCN(c2ccccn2)C1 261831912 SXNXSPWHYGXMCM-LLVKDONJSA-N 206.245 1.383 0 50 BDAA COc1cc(C)nc(Nc2c(C)nn(C)c2C)n1 603821407 YZUFQJWXWMJBNW-UHFFFAOYSA-N 247.302 1.888 0 50 BDAA CN(C)c1cc(Br)cnc1C=O 95495985 XBSGRFGVJQEYIA-UHFFFAOYSA-N 229.077 1.723 0 50 BDAA CCn1ccnc1CNC(=O)c1cncc(F)c1 295875147 XYWDIEUFENKKJA-UHFFFAOYSA-N 248.261 1.367 0 50 BDAA NC(=O)c1cccc(NCC[C@@H]2CCCOC2)n1 534631723 WGLHVBXAYIJNFH-JTQLQIEISA-N 249.314 1.409 0 50 BDAA CCNC(=O)[C@H]1CCN(CCCn2cccc2)C1 823123360 LLYCPUZEFVHYEF-ZDUSSCGKSA-N 249.358 1.336 0 50 BDAA O=C(O)[C@@H]1Cc2ccccc2O[C@@H]1C(F)F 685939315 QYIUGQOEDXBLHI-APPZFPTMSA-N 228.194 1.956 0 50 BDAA CC(C)(C)C[C@H](N)C1(O)C[C@@H]2CC[C@H](C1)N2 958527542 CDSAAICTGQNPMB-NUVITONLSA-N 226.364 1.395 0 50 BDAA Ic1cnc2cnccn12 79065636 GOLVGKVJNAYIAP-UHFFFAOYSA-N 245.023 1.334 0 50 BDAA in-vitro c1ccc(CN2CC[C@@H]3CNC[C@@H]3C2)cc1 82972338 DUZSGEYBDJCPRP-ZIAGYGMSSA-N 216.328 1.728 0 50 BDAA in-vitro O=C1Cc2c(Cl)nc(Cl)nc2N1 84237183 IGMUFDAQGZNNIM-UHFFFAOYSA-N 204.016 1.278 0 50 BDAA in-vitro COc1cccc(CN(C)C(=O)c2cc[nH]n2)n1 189216720 ZLCHUVKNZUPEKF-UHFFFAOYSA-N 246.270 1.086 0 50 BDAA Cc1nc(-c2nc(O)c3c(n2)CNCC3)cs1 77457303 PHASKEGCZFUGCS-UHFFFAOYSA-N 248.311 1.260 0 50 BDAA CCOC(=O)CCCN1CC[C@@](C)(N(C)C)C1 1616187390 PFDXJSDNDLVBQR-CYBMUJFWSA-N 242.363 1.356 0 50 BDAA Cc1nnc2ncc(-c3cncc(O)c3)cn12 1875244965 DAEWECVKNLCWSS-UHFFFAOYSA-N 227.227 1.200 0 50 BDAA Cc1cccc(NC(=S)N2CCN(C)CC2)c1 452878 PQWMKNIVNZBYHR-UHFFFAOYSA-N 249.383 1.939 0 50 BDAA COC(=O)c1cccc2c(C=O)n[nH]c12 14985020 HVPVQYHYAQLCDZ-UHFFFAOYSA-N 204.185 1.162 0 50 BDAA in-vitro COC(=O)c1scc(C(C)=O)c1F 306145224 PVEUHGYHTJCJHT-UHFFFAOYSA-N 202.206 1.876 0 50 BDAA O=C(O)c1cnc(-c2ccccc2)nc1O 8729707 HADBIMYTRIMUAO-UHFFFAOYSA-N 216.196 1.547 0 50 BDAA in-vitro Clc1ncncc1I 21299825 BIWOQXBVRYUITN-UHFFFAOYSA-N 240.431 1.735 0 50 BDAA in-vitro CC(C)c1nnc(S(=O)(=O)CC2CC2)n1C 151892663 TWSCOVXWGZUKGT-UHFFFAOYSA-N 243.332 1.122 0 50 BDAA COc1c(C)[nH]cc(Br)c1=O 135873260 GWVMUNNIFCHAQV-UHFFFAOYSA-N 218.050 1.454 0 50 BDAA in-vitro C=CC(=O)N[C@H]1CCc2ncsc2C1 863970183 CZBKLVKCSAASGK-ZETCQYMHSA-N 208.286 1.303 0 50 BDAA CCOc1cccc(CNc2nn[nH]n2)c1 5019199 KRTGBEQBDGFXBY-UHFFFAOYSA-N 219.248 1.211 0 50 BDAA COc1ccc(/C=C2\NC(=S)N(C)C2=O)cc1 12473380 KCIKHUDZJCKDKB-YFHOEESVSA-N 248.307 1.383 0 50 BDAA Cc1ccc(O)c(-c2ccnc(N)n2)c1 15022170 PLBFXGOPDFUSMM-UHFFFAOYSA-N 201.229 1.740 0 50 BDAA COCCNC(=O)Cc1ccc(F)cc1 2735032 LWOPHIFFGIPWJR-UHFFFAOYSA-N 211.236 1.131 0 50 BDAA O=c1[nH]c2ccc(C(F)(F)F)cc2[nH]1 2547619 LSOWBXYANGMSPY-UHFFFAOYSA-N 202.135 1.875 0 50 BDAA NCC1CCN(Cc2ccccc2)CC1 4203023 KNUKUWNSGVICSX-UHFFFAOYSA-N 204.317 1.857 0 50 BDAA in-vitro O=Cc1ccccc1OCCN1CCOCC1 19813635 PVOHRJPUWBWZCV-UHFFFAOYSA-N 235.283 1.210 0 50 BDAA in-vitro COCc1cn(Cc2nc3ccccc3[nH]2)nn1 899730273 IVBTUMSOUIVZFT-UHFFFAOYSA-N 243.270 1.349 0 50 BDAA C[C@H](O)CN(Cc1ccc(C(=O)O)cc1)C1CC1 655936953 QYIVPKFBJAQYTC-JTQLQIEISA-N 249.310 1.730 0 50 BDAA O=c1[nH]c2sc3c(c2c2ncnn12)CCCC3 9286874 IEVOEQRSDNJRCG-UHFFFAOYSA-N 246.295 1.511 0 50 BDAA O=C(NC1[C@H]2CNC[C@H]12)OCc1ccccc1 306567905 TWYYSSDOOYLSSO-QWRGUYRKSA-N 232.283 1.131 0 50 BDAA C[C@@H](NS(=O)(=O)N(C)C)c1ccccc1 30547 WSDKUCKRGIMJEX-SECBINFHSA-N 228.317 1.144 0 50 BDAA COC(=O)[C@H](C)OC(=O)c1ccc(O)cc1 315259 HZNUOUGBKBFZGN-ZETCQYMHSA-N 224.212 1.111 0 50 BDAA C[C@@H]1C=C(O)c2n(cn[n+]2Cc2ccccc2)N1 409681 JJQIWJOOFKWSOY-SNVBAGLBSA-O 243.290 1.063 0 50 BDAA CCOC(=O)C(=O)Nc1ccc(OC)cc1 3080974 QDDMLBBXHFMAJZ-UHFFFAOYSA-N 223.228 1.197 0 50 BDAA COC(=O)c1cc(-c2cccn2C)n[nH]1 6700584 NBOSDYDTJRQZMC-UHFFFAOYSA-N 205.217 1.202 0 50 BDAA COC(=O)Nc1nc2cc(C(=O)O)ccc2[nH]1 6740894 GIGRDSFULBVHHT-UHFFFAOYSA-N 235.199 1.439 0 50 BDAA CCc1c(O)nc(S)n([C@H](C)CC)c1=O 104483687 UVDMRSMTCAKJGM-ZCFIWIBFSA-N 228.317 1.771 0 50 BDAA COc1ccc(Oc2ccc(N)nn2)cc1 21297563 WQZBFXCNFQQNJT-UHFFFAOYSA-N 217.228 1.860 0 50 BDAA O=C1c2cc(Br)ccc2CC[C@@H]1O 101093005 SZJDIARPEXUGDX-VIFPVBQESA-N 241.084 1.939 0 50 BDAA Cc1cc2c(=O)n(CC[C@H](C)O)cnc2s1 32553430 DHWZPSCJLNZBOW-ZETCQYMHSA-N 238.312 1.537 0 50 BDAA C[C@@H](N)[C@@H](C)NC(=O)Nc1cncc(F)c1 335179676 XLKAMVQUUGBZAE-RNFRBKRXSA-N 226.255 1.078 0 50 BDAA C[C@]1(CNc2ncccc2F)CCC(=O)N1 335227980 BLWANAHLHRGBQP-LLVKDONJSA-N 223.251 1.301 0 50 BDAA CCCc1nnc2sc([C@H]3CCOC3)nn12 71749062 SMSGCLQIVUMOMU-ZETCQYMHSA-N 238.316 1.642 0 50 BDAA Fc1cccnc1SC[C@@H]1COCCO1 336265809 VLHANDNDBGSWGZ-QMMMGPOBSA-N 229.276 1.728 0 50 BDAA CCN(CC(=O)OC)C(=O)OC(C)(C)C 42528038 YQWGSMBXJSCAOO-UHFFFAOYSA-N 217.265 1.416 0 50 BDAA CCOC(=O)c1cc(-c2ccccc2O)[nH]n1 328579331 APVJKAYWKJUVHI-UHFFFAOYSA-N 232.239 1.959 0 50 BDAA CC(C)(C)OC(=O)NC[C@@]1(C)CCCN1 82370850 JJWXOBCPVLKGMO-LLVKDONJSA-N 214.309 1.653 0 50 BDAA CCc1nc(CNC(=O)c2cccn2C)cs1 343602121 ZMUXFOKZYJWLHF-UHFFFAOYSA-N 249.339 1.974 0 50 BDAA C[C@@H](Cc1ccsc1)NC(=O)c1ccnn1C 522747317 AQDAJTOPYFWIFD-VIFPVBQESA-N 249.339 1.843 0 50 BDAA CC[C@H](COC)NC(=O)NCC1CSC1 585137068 GIWLWVMXXSTCBG-SECBINFHSA-N 232.349 1.074 0 50 BDAA O=C(c1cscn1)N1CCO[C@H](C(F)F)C1 194102340 XHAIEVCBZOWHGU-ZETCQYMHSA-N 248.254 1.249 0 50 BDAA O=C(O)CCNCc1ccc2occc2c1 1611454527 KWYOZWFOSDOXTG-UHFFFAOYSA-N 219.240 1.997 0 50 BDAA C[C@H]1CN(Cc2ccn3nccc3c2)C[C@@H](C)O1 1237543648 AAGITJQCFFYQDO-TXEJJXNPSA-N 245.326 1.944 0 50 BDAA CCC[C@H](C)N(C)c1cc(N)n2ncnc2n1 1615551028 NUOSNRGAJUKLOG-QMMMGPOBSA-N 234.307 1.331 0 50 BDAA CCCN1C[C@@H](Nc2ncccc2F)CC1=O 1506404176 SDOXFQUHWQWJSF-VIFPVBQESA-N 237.278 1.644 0 50 BDAA Cn1ccnc1-c1ccc([C@H]2CNC(=O)C2)cc1 1875247765 RNXDSDSLIYTKOR-GFCCVEGCSA-N 241.294 1.691 0 50 BDAA COc1ccc(Br)c(CO)c1 2509472 NRDAKNCVXNJCGB-UHFFFAOYSA-N 217.062 1.950 0 50 BDAA in-vitro CC[C@@H](C(=O)Nc1nnc[nH]1)c1ccccc1 6519414 WXXSABGPCAAYHN-SNVBAGLBSA-N 230.271 1.937 0 50 BDAA C[C@@H]1C[C@H](O)CN(Cc2ccncc2F)C1 334733247 KSNMEZMKIJWGOD-KOLCDFICSA-N 224.279 1.423 0 50 BDAA CCOc1ccc2[nH]c(=O)c(C=O)cc2c1 16192688 YBQASFHARVIYGE-UHFFFAOYSA-N 217.224 1.739 0 50 BDAA in-vitro CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1O 34257057 XVROWZPERFUOCE-DTWKUNHWSA-N 215.293 1.815 0 50 BDAA in-vitro O=C1CNCCN1c1ccccc1Cl 34550128 QMIBLRDYVHXODO-UHFFFAOYSA-N 210.664 1.276 0 50 BDAA in-vitro CCCCc1c(O)c(C(C)=O)c(C)[nH]c1=O 5807079 BSLFYXLGDGMLKE-UHFFFAOYSA-N 223.272 1.934 0 50 BDAA CCCCN1C(=O)CC[C@@H]1CCNCCOC 11783352 KVGSYFSJCGEXHP-GFCCVEGCSA-N 242.363 1.404 0 50 BDAA C[C@H](CCn1cccn1)NCCc1cnn(C)c1 158671465 WVMRGOPGWSEFMG-GFCCVEGCSA-N 247.346 1.228 0 50 BDAA C[C@H](N)C[C@H](C)NC(=O)OC(C)(C)C 165673285 HVQMFOQHGQTVAM-YUMQZZPRSA-N 202.298 1.637 0 50 BDAA COC(=O)N(CC(=O)O)c1ccccc1OC 905987181 ZTAXKXSFTGUPMZ-UHFFFAOYSA-N 239.227 1.353 0 50 BDAA O=C(NOC1CCC1)[C@@H]1CCCn2nccc21 818895569 TWJOLIWLCJPMDQ-SNVBAGLBSA-N 235.287 1.361 0 50 BDAA CC(C)n1c(O)nnc1[C@H]1NCC[C@@H]1C1CC1 1857532209 ZKDXEHUPKDRDPA-ZJUUUORDSA-N 236.319 1.625 0 50 BDAA C=CC(=O)N[C@@H]1CCO[C@H](c2ccncc2)C1 863971592 ZZWUXNNBVHGWAO-NEPJUHHUSA-N 232.283 1.604 0 50 BDAA O=S(=O)(N=S1(=O)CCCC1)c1ccoc1 1875280047 RFRPCXKJAXIJQI-UHFFFAOYSA-N 249.313 1.230 0 50 BDAA C[C@H](O)c1ccc(-c2cnc(=N)[nH]c2)cn1 1875349805 NKAOIWKIYDLDSV-ZETCQYMHSA-N 216.244 1.004 0 50 BDAA C=CC(=O)N(CC)Cc1cccc2c1OCCO2 1875366041 YJKRSKBTUMJZBN-UHFFFAOYSA-N 247.294 1.992 0 50 BDAA Cn1ncc2nc(C(F)F)c(C(=O)O)cc21 1772715733 CRWYGEOCCDMHPW-UHFFFAOYSA-N 227.170 1.604 0 50 BDAA C=CC(=O)N[C@@H](CO)Cc1cccc(F)c1 1776003209 FMUWVSQQFLSEHT-LLVKDONJSA-N 223.247 1.031 0 50 BDAA CN(C[C@@H]1CCOC1)[C@H]1Cc2ccccc2[C@@H]1O 252734812 DVFSJXIKNLOIDF-CQDKDKBSSA-N 247.338 1.613 0 50 BDAA C1CCn2c(nnc2C2CCOCC2)C1 258010045 BLSIPXRJXMCFJY-UHFFFAOYSA-N 207.277 1.508 0 50 BDAA CN(C)[C@H]1CN(CCCc2ccccc2)C[C@@H]1O 97637948 UNSGWYVHFLAKMS-GJZGRUSLSA-N 248.370 1.226 0 50 BDAA N[C@@H]1CC[C@H](C(=O)N2CCC(F)(F)CC2)C1 405130754 FSZFQOGCGFEENR-DTWKUNHWSA-N 232.274 1.372 0 50 BDAA Cc1ccc(-n2cc(C[C@H](C)O)nn2)cc1F 709266733 QPRZVBGSPXIHLR-VIFPVBQESA-N 235.262 1.638 0 50 BDAA CC(C)NC(=O)N1CC[C@H](Nc2ccccn2)C1 2325762804 MFPZAMQPXMRYES-NSHDSACASA-N 248.330 1.686 0 50 BDAA CC(=O)Nc1ccc([C@@H](C)NCCN)cc1 2325822041 YSRDAMQPJPAKKL-SECBINFHSA-N 221.304 1.254 0 50 BDAA Nc1ccc(Cl)cc1C(=O)N1CCOCC1 20155220 GSNNJUULTSSVGK-UHFFFAOYSA-N 240.690 1.395 0 50 BDAA COC(=O)CCC(=O)Nc1ccc(OC)cc1 134018 STGKRNDWPSTZMI-UHFFFAOYSA-N 237.255 1.587 0 50 BDAA biogenic Clc1ccc(NC[C@H]2CCCO2)nn1 1325968 UBIWVJQIDOTSCO-SSDOTTSWSA-N 213.668 1.721 0 50 BDAA C[C@H](O)CNC12CC3CC(CC(C3)C1)C2 4126512 BTGYFMZRCNIJRW-TWJXAIAZSA-N 209.333 1.926 0 50 BDAA CC(C)(C)OC(=O)N[C@H]1CCCNC1 4202830 WUOQXNWMYLFAHT-QMMMGPOBSA-N 200.282 1.263 0 50 BDAA in-vitro COC(=O)COc1ccc(NC(=O)C2CC2)cc1 6703413 PKWLKTSXJVAVNQ-UHFFFAOYSA-N 249.266 1.587 0 50 BDAA Cc1ccccc1Cn1ccc(-n2cnnn2)n1 2786820 KDNMJUCXLQCFMW-UHFFFAOYSA-N 240.270 1.216 0 50 BDAA COC(=O)[C@H]1CCC[C@H]1NCc1cccc(O)c1 225397034 JESCDOWVVZVPIT-QWHCGFSZSA-N 249.310 1.824 0 50 BDAA CC(=O)N[C@@H]1C(=O)N(C(C)C)c2ccc(C)cc21 100291738 OXRYHKZRAIBSDF-ZDUSSCGKSA-N 246.310 1.927 0 50 BDAA O=C(O)c1c(Cl)cc(=O)n2c1CCC2 66054867 BLFBEBOCEPNCRD-UHFFFAOYSA-N 213.620 1.146 0 50 BDAA Cc1cc(=O)c2cc(F)ccc2n1CC(=O)O 26507899 CWXCGAJMSYIFLG-UHFFFAOYSA-N 235.214 1.534 0 50 BDAA O=C1Nc2cc(Cl)ccc2O[C@@H]1CCO 4072884 NDTKQGYAZMGCOH-SECBINFHSA-N 227.647 1.422 0 50 BDAA O=C1Nc2cc(OC(F)(F)F)ccc2C1=O 20283833 NHPRQRZWXLBANJ-UHFFFAOYSA-N 231.129 1.720 0 50 BDAA C[C@@H]1CNC[C@@H](C)N1C(=O)OC(C)(C)C 60280135 RBOGBIZGALIITO-RKDXNWHRSA-N 214.309 1.604 0 50 BDAA in-vitro COc1ccc([C@@H](C)N2CCNCC2)cc1 20264265 NUEIIUPFZALIBH-LLVKDONJSA-N 220.316 1.661 0 50 BDAA CCn1cc(CNC(=O)c2cccnc2)cn1 355878 BMMWLPQUDGCRRJ-UHFFFAOYSA-N 230.271 1.228 0 50 BDAA CCOC(=O)C(=O)Nc1c(C)cccc1C 1624488 XKILREZHHLCALS-UHFFFAOYSA-N 221.256 1.805 0 50 BDAA O=C1CC[C@@H](C(=O)OCc2ccccc2)N1 3264667 NVKOCDGGRHAHOJ-JTQLQIEISA-N 219.240 1.008 0 50 BDAA biogenic O=C1Nc2ccccc2[C@]2(CCNC2)O1 259520022 SRKAUMHSHUAHGY-LLVKDONJSA-N 204.229 1.437 0 50 BDAA FC(F)(F)c1cc(N2CCOCC2)[nH]n1 79387492 JUXCAHPWLPMJIR-UHFFFAOYSA-N 221.182 1.265 0 50 BDAA COc1cc(C)nc(N(C)Cc2cnn(C)c2)n1 603821404 XXNFKTWVPLGWBK-UHFFFAOYSA-N 247.302 1.164 0 50 BDAA O=C(c1cc(Cl)c[nH]1)N1C[C@@H](F)C[C@H]1CO 335785214 QYQBBIZQYMLKCG-YUMQZZPRSA-N 246.669 1.213 0 50 BDAA CCc1ccc(N[C@@H]2CCNC2=O)cc1F 178991955 YUBZCKDVFCBOJB-LLVKDONJSA-N 222.263 1.689 0 50 BDAA CC[C@H](CO)N[C@@H]1C[C@@H](C)N(C)C[C@H]1C 245204229 DIQREXVGAWIWBR-DDHJBXDOSA-N 214.353 1.076 0 50 BDAA Cc1cc(C)nc(N(C)Cc2cc[nH]n2)n1 601746456 QHAWPGULAKRNHN-UHFFFAOYSA-N 217.276 1.453 0 50 BDAA CN1CCN(C(=O)C[C@H]2C[C@H]3CC[C@H]2C3)CC1 250393590 PZHKEUKNAJJMOU-RWMBFGLXSA-N 236.359 1.587 0 50 BDAA O[C@]1(C(F)(F)F)CCNCC[C@@H]1F 261508312 RHNGOAYKQPFGFC-NTSWFWBYSA-N 201.163 1.001 0 50 BDAA COC(=O)[C@H]1CCN1c1ccc(C=O)s1 725345380 MTXDOOVHMICFGC-MRVPVSSYSA-N 225.269 1.312 0 50 BDAA Cc1cccnc1-c1nc(C2CC2)nn1CCO 828778419 NOWNOBVYKIYASG-UHFFFAOYSA-N 244.298 1.518 0 50 BDAA CCn1cncc1CN1CCc2nc(C)[nH]c2C1 823592150 CFHGZRQMJFJUQO-UHFFFAOYSA-N 245.330 1.493 0 50 BDAA CC(C)(C)OC(=O)N1CCCC[C@H]1C(=N)N 57217573 PKSOIBWMODHYAE-QMMMGPOBSA-N 227.308 1.712 0 50 BDAA in-vitro COC(=O)[C@@H]1CN(Cc2ccccc2)CCO1 57218565 XXHMAJMVQRTGQE-LBPRGKRZSA-N 235.283 1.060 0 50 BDAA in-vitro Nc1ccc(F)c(Br)c1N 71790049 TVBIACHAJVSZDK-UHFFFAOYSA-N 205.030 1.753 0 50 BDAA in-vitro c1ccc(CCNCCc2cnccn2)cc1 96027034 GPTAAEYHBZMETE-UHFFFAOYSA-N 227.311 1.851 0 50 BDAA N[C@@H]1C[C@@H]2C[C@H](C(=O)NC3CCC=CCC3)C[C@H]21 1615001263 NTZPNMJLUMSOEM-CDGCEXEKSA-N 248.370 1.975 0 50 BDAA CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H]1C(=O)O 1081350 BUEPEVBYNBQNED-JGVFFNPUSA-N 229.276 1.764 0 50 BDAA in-vitro CCCC[C@H]1C=CCN1C(=O)c1n[nH]c(O)n1 1857703449 PYSUORGCXMCWGO-QMMMGPOBSA-N 236.275 1.081 0 50 BDAA C[C@H]1[C@H](N)[C@H](C)CCN1C(=O)OC(C)(C)C 225493611 XPZSDTBGIYPHNS-KXUCPTDWSA-N 228.336 1.979 0 50 BDAA in-vitro Cc1nnc(CN(C)Cc2scnc2C)o1 171752829 OYSGIJDHEPWWSJ-UHFFFAOYSA-N 238.316 1.775 0 50 BDAA C=CC(=O)NC[C@H]1CSc2ccccc2O1 863971116 FVOKNPPEPRZJJN-VIFPVBQESA-N 235.308 1.842 0 50 BDAA CC(C)N1[C@@H](C)C[C@@H](O)N1C(=O)c1ccccc1 4018054 XSNLKFLESZIFBM-WCQYABFASA-N 248.326 1.865 0 50 BDAA N=C(N)SCOC(=O)c1ccccc1 5515642 KQVDBYMOVRWTHY-UHFFFAOYSA-N 210.258 1.428 0 50 BDAA biogenic OCCOc1ccc(CNCc2ccco2)cc1 13731083 PCPWYXWXOPBGJO-UHFFFAOYSA-N 247.294 1.941 0 50 BDAA NC(=O)CSc1ncc(-c2ccccc2)nn1 6702772 QGLLYRFGYVXOET-UHFFFAOYSA-N 246.295 1.116 0 50 BDAA O=C(O)C[C@@H](C(=O)O)c1ccc(F)cc1 111235 XNRHEYDUHJREKB-MRVPVSSYSA-N 212.176 1.469 0 50 BDAA in-vitro COC(=O)C[C@@H](C)NC(=O)OC(C)(C)C 2510701 SUHJJLDEYCLBFT-SSDOTTSWSA-N 217.265 1.463 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CCO[C@@H](CC(=O)O)C1 16697183 BBSISPMRGFJLDI-QMMMGPOBSA-N 245.275 1.097 0 50 BDAA in-vitro Cc1cc(C)c(C)c(O[C@H](C)C(N)=O)c1 19931372 JPKWBJBFBYMUSE-SNVBAGLBSA-N 207.273 1.864 0 50 BDAA CC(C)OC[C@@H](O)CSc1ccccn1 272314 LBSSOCLMOSAKIJ-SNVBAGLBSA-N 227.329 1.960 0 50 BDAA O=C(NCC1CC1)c1c[nH]nc1[C@@H]1CCCO1 864696511 FLAKUTRBWGKCPA-JTQLQIEISA-N 235.287 1.401 0 50 BDAA C=CC(=O)N1CC[C@](O)(c2cccc(F)c2)C1 1776003440 PGNYVCDRDBFWPK-CYBMUJFWSA-N 235.258 1.432 0 50 BDAA C=CC(=O)N1CC(=O)Nc2ccc(OC)cc21 1776003462 RAOZDINYLWYSJF-UHFFFAOYSA-N 232.239 1.166 0 50 BDAA CO[C@@H](C)c1nsc(NCC(C)(C)N)n1 261536663 SKQBCPFEAOCLGF-LURJTMIESA-N 230.337 1.395 0 50 BDAA CCCCN1C(=O)[C@H]2CCC(=O)C[C@H]2C1=O 100053826 MJPGYDKHGVVPDN-VHSXEESVSA-N 223.272 1.141 0 50 BDAA C[C@H]1C[C@@H](O)CN1C(=O)c1ccc(Cl)cc1 335835514 ZZVHJOBEHNITGX-GZMMTYOYSA-N 239.702 1.935 0 50 BDAA C[C@H](C(=O)c1ccc2c(c1)OCO2)N(C)C 33961949 OSNIIMCBVLBNGS-MRVPVSSYSA-N 221.256 1.548 0 50 BDAA in-vitro O=C(O)[C@@H](F)C1CCN(C(=O)C2CC2)CC1 2325805150 TVXAAQHZSWGUBA-VIFPVBQESA-N 229.251 1.058 0 50 BDAA C[C@](O)(c1ccncc1)[C@@](C)(O)c1ccncc1 57594 GBOSNRFNGIFXLO-KBPBESRZSA-N 244.294 1.592 0 50 BDAA C=CC(=O)Nc1cnn(CC(F)F)c1 848979187 OSJZTYIZKOJLSH-UHFFFAOYSA-N 201.176 1.273 0 50 BDAA Cn1cccc(-c2ocnc2CC2CC2)c1=O 2356144782 LULYWQYNCCEFRK-UHFFFAOYSA-N 230.267 1.993 0 50 BDAA COc1ccc(C(=O)N2CCC(N)CC2)cc1 4312869 ZQYJMOCUSKKLCT-UHFFFAOYSA-N 234.299 1.259 0 50 BDAA CC(C)(C)Oc1ccc(C[C@H](N)C(=O)O)cc1 4899430 SNZIFNXFAFKRKT-NSHDSACASA-N 237.299 1.818 0 50 BDAA in-vitro CC1(C)[C@@H]2C[C@@H]1CC=C2CN(CCO)CCO 103858132 IPXIFWACYDQDBN-QWHCGFSZSA-N 239.359 1.265 0 50 BDAA Cc1nc(Br)n(C)c1C(=O)O 118363353 WJWWTHYHCNGWAH-UHFFFAOYSA-N 219.038 1.189 0 50 BDAA CC(C)(C)OC(=O)N1CCC(CCON)CC1 170614003 GKHJLEOESCXPEP-UHFFFAOYSA-N 244.335 1.914 0 50 BDAA CC(=O)NCCc1nc(Cc2ccccc2)n[nH]1 65491607 UCQVUUNIMXAUIQ-UHFFFAOYSA-N 244.298 1.074 0 50 BDAA Cc1nc(NC(=O)CCC(C)C)n(C)n1 183752564 AIHSJJGQWKYOPE-UHFFFAOYSA-N 210.281 1.498 0 50 BDAA O=C1C[C@H](c2noc(C3CC3)n2)CN1CC1CC1 329743257 XBUXDZCLHVNYGM-JTQLQIEISA-N 247.298 1.673 0 50 BDAA O=C(CCc1ccc2c(c1)OCO2)N1CCCC1 38392856 DTEHFXVZAAEUQG-UHFFFAOYSA-N 247.294 1.970 0 50 BDAA CS[C@H](C)Cc1nc([C@H]2CCOC2)no1 156219200 ROJWBCQGXLQFEE-SFYZADRCSA-N 228.317 1.868 0 50 BDAA COCC(=O)N1CCCC[C@H]1C(F)F 334188085 IGPTWLFTOZEIHF-ZETCQYMHSA-N 207.220 1.279 0 50 BDAA CCC(=O)NCC(=O)N[C@H](C)c1ccccc1 49081191 WXIRFSGJQCQPHM-SNVBAGLBSA-N 234.299 1.390 0 50 BDAA N[C@H]1C[C@@H](NCCn2ccnc2)c2ccccc21 132045826 RXJQXGXXNHKQFH-UONOGXRCSA-N 242.326 1.618 0 50 BDAA Cn1cncc1C(=O)NCC1CC(F)(F)C1 293671822 NUAYBUDKCZLMCF-UHFFFAOYSA-N 229.230 1.195 0 50 BDAA Cc1cnc(NC[C@@H](CO)Cc2ccco2)nc1 95369953 PIQVNTLRIJLIFG-NSHDSACASA-N 247.298 1.641 0 50 BDAA CC1(C)CN(c2ncccc2F)C[C@]1(C)O 91756443 ODEJGLLDWAWYHE-LBPRGKRZSA-N 224.279 1.818 0 50 BDAA CN(C)C(=O)c1cccc([C@@H]2CCCN2)n1 242701440 WDVYZAAUHQVZPS-VIFPVBQESA-N 219.288 1.208 0 50 BDAA CCCNC(=O)[C@]1(N)CCc2c(OC)cccc21 911952511 RTARFFVRGHOJLN-AWEZNQCLSA-N 248.326 1.322 0 50 BDAA CCCS(=O)(=O)NCCCC[C@H]1CCCO1 822993585 ZZZWYPIYLILHHK-NSHDSACASA-N 249.376 1.665 0 50 BDAA CC(C)C[C@H]1CN(CCn2cnnc2)CCO1 670453209 DBQCMJLCWQHDBN-LBPRGKRZSA-N 238.335 1.025 0 50 BDAA CCNC(=O)[C@H](C)Oc1cccc(C)c1 33654543 IBYVIRKDWDGLSG-JTQLQIEISA-N 207.273 1.898 0 50 BDAA COc1ccc(-n2ncc(CO)c2C)cc1 44198917 UXQZRFJBRLEUGW-UHFFFAOYSA-N 218.256 1.682 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CC[C@@H]2NCC[C@@H]2C1 83050233 NVINVTWMFWHTFK-ZJUUUORDSA-N 226.320 1.605 0 50 BDAA in-vitro COC(=O)c1[nH]c2ccc(C)cc2c1O 199181943 RCPKUWJHPSOKRE-UHFFFAOYSA-N 205.213 1.969 0 50 BDAA Cc1nncn1CCN(C)[C@@H](C)c1ccncn1 1506399201 KRMXHHIENURLIP-JTQLQIEISA-N 246.318 1.070 0 50 BDAA O=C(O)c1cccc(Cl)c1C(=O)O 133149 BKFXSOCDAQACQM-UHFFFAOYSA-N 200.577 1.736 0 50 BDAA in-vitro C[C@@H]1CCC[C@H](C(=O)NC[C@]2(O)CCOC2)C1 225510036 XWQNRNVKIMNKSN-NTZNESFSSA-N 241.331 1.080 0 50 BDAA O=C(O)CCc1cnc2ccccc2n1 1605918 NVVKLYVOIQWTAR-UHFFFAOYSA-N 202.213 1.647 0 50 BDAA in-vitro CN(C)C[C@H](NC(N)=O)c1ccc(Cl)cc1 225792100 NJSYYJDVLMGZRD-JTQLQIEISA-N 241.722 1.611 0 50 BDAA CCc1cccnc1C(=O)N[C@@H]1CC[C@@H](CN)C1 423732897 AVPCULWMSIYIKC-ZYHUDNBSSA-N 247.342 1.501 0 50 BDAA Cc1c(N)cccc1C(=O)N1CCCC1 8703640 KKAALGSMHWLMQX-UHFFFAOYSA-N 204.273 1.813 0 50 BDAA in-vitro C[C@@H]1CN(C(=O)OC(C)(C)C)CCCN1 22060172 GDTFCUXOVITPHU-SECBINFHSA-N 214.309 1.605 0 50 BDAA in-vitro C[C@H](NC(=O)OC(C)(C)C)[C@H]1CCNC1 34116712 HJUZGKGDCUOVML-IUCAKERBSA-N 214.309 1.509 0 50 BDAA in-vitro CCc1ccc(C(=O)N2CCN(C)CC2)s1 16604655 JVPXOHAMCAEFHD-UHFFFAOYSA-N 238.356 1.698 0 50 BDAA O=C(c1cccnc1Cl)N1CCOCC1 2565555 SPSWDQBZCCVHNI-UHFFFAOYSA-N 226.663 1.207 0 50 BDAA in-vitro O=C(OC[C@H]1CCCO1)c1cccc(O)c1 10283269 WCYQVZUFFQIUJO-LLVKDONJSA-N 222.240 1.728 0 50 BDAA in-vitro C=CC(=O)N1CC[C@H](c2cccnc2)C1 863970156 BQAGQGWJZPEDAC-NSHDSACASA-N 202.257 1.584 0 50 BDAA C=CC(=O)NC[C@H](O)COc1cccc(C)c1 1875366368 DLKOCWGUQPKFKP-NSHDSACASA-N 235.283 1.037 0 50 BDAA CC1=CCCN(C(=O)[C@H]2CCc3cn[nH]c3C2)C1 280648507 JNXIYAVAZKPNQF-NSHDSACASA-N 245.326 1.693 0 50 BDAA C[C@@H]1CCN(C(=O)C2CC(F)(F)C2)[C@@H]1CO 336171018 VTTCKIPBWRCNNL-VXNVDRBHSA-N 233.258 1.261 0 50 BDAA CN1CC[C@H]2CC[C@@H](C1)N2CCn1ccnc1 1506397571 VEKLSQADEARFJT-OLZOCXBDSA-N 234.347 1.052 0 50 BDAA O=C(Nc1ccon1)c1ccc2c(c1)OCO2 1055222 JSXLYSPMECKBPV-UHFFFAOYSA-N 232.195 1.656 0 50 BDAA CCOCc1cnc(C)nc1NC(C)=O 2899952 SJYMTPJYSJULRN-UHFFFAOYSA-N 209.249 1.280 0 50 BDAA Nc1nc2nonc2nc1Nc1ccccc1 3160404 GKJJLDJOZRUEJY-UHFFFAOYSA-N 228.215 1.339 0 50 BDAA CN(c1ccccc1)[C@H]1CCN(C(N)=O)C1 3621141 SUQQLZPSVUGFFH-NSHDSACASA-N 219.288 1.276 0 50 BDAA Cc1nn(C)cc1Cn1ncc(Cl)c1N 4298923 UILKRMURBNXKBH-UHFFFAOYSA-N 225.683 1.209 0 50 BDAA CNc1ncnc2c1cnn2-c1ccc(F)cc1 4354506 ZLJWJZHOHNZDDH-UHFFFAOYSA-N 243.245 1.996 0 50 BDAA CC(C)C(=O)Nc1ccc2c(c1)C(=O)N(C)C2=O 4869284 HWXYCBQNYOKGCE-UHFFFAOYSA-N 246.266 1.507 0 50 BDAA O=C(CCN1CCCCO1)NCc1ccoc1 55099979 DAKQVOXLBADZJM-UHFFFAOYSA-N 238.287 1.313 0 50 BDAA C[C@@H](N1CCCC1=O)n1nnc2ccccc21 5375321 ZBZXNORZLUNEQY-VIFPVBQESA-N 230.271 1.572 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@H](F)[C@H](CO)CC1 110916301 JCKSSWBXPDHDQO-UWVGGRQHSA-N 247.310 1.964 0 50 BDAA C[C@H](C(=O)N[C@@H]1c2ccccc2C[C@H]1O)C1CC1 251539873 KVORWKHMNAELGN-CUOATXAZSA-N 245.322 1.807 0 50 BDAA CN(C)C/C=C/C(=O)Nc1ccc(CO)cc1 306146051 QYRYYYRNFQAOGT-ONEGZZNKSA-N 234.299 1.235 0 50 BDAA O=S(=O)(c1ccccc1O)N1CCCCC1 71550683 AMABMYYCOCDQBA-UHFFFAOYSA-N 241.312 1.567 0 50 BDAA CCS(=O)(=O)N[C@@H](c1ccccn1)C(C)C 76833771 UIKWWRUUMZUZOM-LLVKDONJSA-N 242.344 1.718 0 50 BDAA CN(Cc1nccn1C)c1ccc2cc[nH]c2n1 72121844 RCTDRXDSLWZROX-UHFFFAOYSA-N 241.298 1.933 0 50 BDAA CC(C)CN1C(=O)C(=O)c2ccccc2C1=O 71773860 VHLZULGGRMFJCC-UHFFFAOYSA-N 231.251 1.508 0 50 BDAA CN([C@@H]1CCCC[C@@H]1O)[C@@H]1CCCC[C@@H]1O 45027502 DCOWSAJHGYDKOR-NDBYEHHHSA-N 227.348 1.525 0 50 BDAA CCOC(=O)[C@@H](C)N1C[C@@H](C)C[C@@H](C)C1 41362847 PFPWKIBAQQJFLR-OUAUKWLOSA-N 213.321 1.916 0 50 BDAA O=C(O)c1nc(Cl)nc2ccccc12 84236108 FPZJKAIFJVJOIS-UHFFFAOYSA-N 208.604 1.981 0 50 BDAA C[C@@H]1CN(Cc2ccccc2)C[C@H]1C(=O)O 44184712 LMUPOQGHGMIUFC-ZYHUDNBSSA-N 219.284 1.839 0 50 BDAA O=C(O)[C@H]1C[C@H]1C(=O)OCc1ccccc1 196082981 PVARIGOXRLDYSP-VHSXEESVSA-N 220.224 1.451 0 50 BDAA COc1ccc(-c2cnc3nncn3c2)cc1 426555422 GOSYWLIRUCIRGP-UHFFFAOYSA-N 226.239 1.800 0 50 BDAA Cn1cc(-c2ccc(-c3nccn3C)nn2)cn1 426621737 OZPCEXCJWLKQMO-UHFFFAOYSA-N 240.270 1.278 0 50 BDAA CC(C)(C)OC(=O)N1CC(F)(F)[C@@H]2NC[C@H]21 95630803 XLTKDPRBZWJZEZ-RNFRBKRXSA-N 234.246 1.213 0 50 BDAA OC[C@H]1CNC[C@@H]1c1ccc(Cl)cc1F 98089098 QDJOTQAOTNWMDE-XCBNKYQSSA-N 229.682 1.774 0 50 BDAA CC[C@H](NC(=O)c1ncccc1C)[C@H]1C[C@H](O)C1 244795102 QZMUHJJTVWUAAT-SRVKXCTJSA-N 248.326 1.669 0 50 BDAA CCCOCC(=O)n1cc(Br)nn1 261509036 ZHWCUKVCUWCEDA-UHFFFAOYSA-N 248.080 1.107 0 50 BDAA O=c1c2ncccc2ncn1C[C@H]1CCCOC1 584896482 PCMVMYKDAICJPC-SNVBAGLBSA-N 245.282 1.218 0 50 BDAA Cc1ccc([C@H](O)[C@H](C)n2ccnn2)cc1 699127279 VOORTLAXJKCPOJ-CMPLNLGQSA-N 217.272 1.881 0 50 BDAA CN1CC[C@@H]2CCN(c3cnccn3)[C@@H]2C1 272167980 HFVVHBBLDUFKCH-GHMZBOCLSA-N 218.304 1.007 0 50 BDAA N[C@@H]1COC[C@H]1Cc1ccnc2ccccc12 688000417 VVNDXMJIRVSJDB-DGCLKSJQSA-N 228.295 1.751 0 50 BDAA O=C(C(F)F)N1CCc2nc(F)ccc21 585122496 QYOGPSPACUTIEE-UHFFFAOYSA-N 216.162 1.375 0 50 BDAA COC(=O)c1ccn(Cc2ccccc2)n1 197043416 TUBJGGPNBGBTAY-UHFFFAOYSA-N 216.240 1.718 0 50 BDAA in-vitro O[C@@]1(c2ccccc2Br)CCNC1 199765389 KPEVBJKIOVQBBD-JTQLQIEISA-N 242.116 1.630 0 50 BDAA C[C@H]1CN(c2cc(N)cnn2)C[C@H](C2CC2)O1 1615585226 LFNDWAVCGGBGSX-GZMMTYOYSA-N 234.303 1.063 0 50 BDAA CN(C)c1cccc(C(=O)NC[C@H]2CCCO2)c1 30144 SUNHVMALZKDCNK-CYBMUJFWSA-N 248.326 1.661 0 50 BDAA Cc1ccc(C)c(C(=O)NC2(C(=O)O)CC2)c1 203661120 YCLIZBNOWJITJN-UHFFFAOYSA-N 233.267 1.650 0 50 BDAA C=CC(=O)N[C@@H]1CCN(C2CCCCC2)C1=O 1356521065 OVQSGFCCTLRKEA-LLVKDONJSA-N 236.315 1.222 0 50 BDAA CN(C)c1ncccc1-c1cnc2nncn2c1 1875243665 RDSXCDRBEXOTBO-UHFFFAOYSA-N 240.270 1.252 0 50 BDAA Cc1ocnc1C(=O)NCc1ccsc1 334252542 JIDTXAROTKQOSK-UHFFFAOYSA-N 222.269 1.975 0 50 BDAA N[C@]1(C(=O)O)CCCCc2ccccc21 12955553 OHTWNHRAUQJEQT-GFCCVEGCSA-N 205.257 1.652 0 50 BDAA biogenic,in-vitro O=C(O)c1ccc(N2CCOCC2)c(F)c1 20079734 WDOYQIXUKGKGHT-UHFFFAOYSA-N 225.219 1.361 0 50 BDAA in-vitro CCC[C@H]1CN(C(=O)OC(C)(C)C)CCN1 21299494 UTQYTJHYWCCQIJ-JTQLQIEISA-N 228.336 1.995 0 50 BDAA in-vitro O=C(COc1ccccc1F)Nc1ccon1 16602410 JYSXLHBAAGHKHE-UHFFFAOYSA-N 236.202 1.831 0 50 BDAA O=C(O)[C@@H]1CS[C@H](c2cccs2)N1 54093 ZUDFHYZUQCNUJF-CAHLUQPWSA-N 215.299 1.536 0 50 BDAA in-vitro O=C(O)CCCN1C(=O)c2ccccc2C1=O 80458 HMKSXJBFBVGLJJ-UHFFFAOYSA-N 233.223 1.147 0 50 BDAA in-vitro O=C(O)[C@H]1Cc2[nH]cnc2[C@@H](c2cccs2)N1 5819050 AOYPUEQTXLZQGC-GMSGAONNSA-N 249.295 1.160 0 50 BDAA in-vitro CNC(=O)c1ccc(NC(=O)c2ccco2)cc1 16016084 PWGQCOYCVCKFRT-UHFFFAOYSA-N 244.250 1.892 0 50 BDAA C=CC(=O)NCc1cnn(CC(C)C)c1C 1775998099 RRIBTBOCHCSUAJ-UHFFFAOYSA-N 221.304 1.650 0 50 BDAA C=CC(=O)NC[C@H](CO)c1cccc(F)c1 1776004207 HYMFCHVGBWKIOO-SNVBAGLBSA-N 223.247 1.204 0 50 BDAA Cc1ccc(O)c(C(=O)N2CCO[C@@H](C)[C@H]2C)c1 151021262 DUZLOWZMCURCLG-MNOVXSKESA-N 249.310 1.950 0 50 BDAA [O-][n+]1ccccc1[C@@H](O)c1ccccc1 336982 OEKRZLKEUVFHSY-LBPRGKRZSA-N 201.225 1.402 0 50 BDAA Cc1ncc(Cn2ccnc2C2CC2)c(=N)[nH]1 2325810097 MPGGDGZRZKOWQI-UHFFFAOYSA-N 229.287 1.320 0 50 BDAA O=C(O)[C@H](c1cccc(F)c1)n1ccnc1 2325712100 JRVXWUUSACPBCC-JTQLQIEISA-N 220.203 1.696 0 50 BDAA CS(=O)(=O)Nc1ccc(F)c(F)c1 29686 CRLGPRNTBCRIBM-UHFFFAOYSA-N 207.201 1.336 0 50 BDAA CNC(=O)Nc1ccc2nc(C)c(C)nc2c1 780576 NTAZTELAELHQRW-UHFFFAOYSA-N 230.271 1.998 0 50 BDAA NCC[C@H]1CCN(C(=O)OCc2ccccc2)C1 2585673 ZKELBKKCCWEFAG-LBPRGKRZSA-N 248.326 1.994 0 50 BDAA COC(=O)[C@@H]1CCN(Cc2ccccc2)C1 4202915 GDWFCUOFVSNTTG-GFCCVEGCSA-N 219.284 1.682 0 50 BDAA in-vitro CC(=O)c1cccc(-n2nnnc2S)c1 6857263 VAGPZPLLQLBYGH-UHFFFAOYSA-N 220.257 1.154 0 50 BDAA CCN1C(=O)[C@H]2CC(C)=C(C)C[C@H]2C1=O 101010978 TTYUQVQPVPJGEA-AOOOYVTPSA-N 207.273 1.738 0 50 BDAA C[C@H]1CN(Cc2cccc(CN)c2)C[C@@H](C)O1 20284083 JCHXDLMFHVLZCH-TXEJJXNPSA-N 234.343 1.755 0 50 BDAA Cc1cc(C(=O)O)n(-c2cccnc2)n1 117019176 DDHASNQTCSOIAV-UHFFFAOYSA-N 203.201 1.274 0 50 BDAA CCn1ncc2c1NC(=O)C[C@H]2c1[nH]cnc1C 67587352 JVPNRWNVHBXUJE-MRVPVSSYSA-N 245.286 1.409 0 50 BDAA c1ccc(CN2C[C@@H]3CC[C@H](C2)N3)cc1 28707598 QXMPIEOTDBYZDL-BETUJISGSA-N 202.301 1.623 0 50 BDAA in-vitro Cc1occc1C(=O)NCCCc1cnn(C)c1 60367534 ZLFDGSHLMQHGCI-UHFFFAOYSA-N 247.298 1.684 0 50 BDAA NC(=O)N1C(=O)Cc2cc(F)c(Cl)cc21 34113288 BPBRUQDIVFLVQR-UHFFFAOYSA-N 228.610 1.447 0 50 BDAA CN(C)C(=O)c1cc(C(F)(F)F)n[nH]1 5489571 PGIDIMYVSVXYMK-UHFFFAOYSA-N 207.155 1.130 0 50 BDAA O=C(O)[C@@H]1CC[C@](O)(c2ccccc2)C1 217900864 XYSFWCWXJQTOPP-BXKDBHETSA-N 206.241 1.759 0 50 BDAA CC(C)(C)OC(=O)NCc1ncc(N)cn1 238179011 JEKVFXVVRNFBFA-UHFFFAOYSA-N 224.264 1.084 0 50 BDAA CN=c1ccc(Nc2ncnc3[nH]ccc23)c[nH]1 339135427 NNGLLBYLKXUVID-UHFFFAOYSA-N 240.270 1.560 0 50 BDAA COc1cccc(C(=O)NCC[C@H](C)OC)c1 263782454 IQZNXGTUQCMNHU-JTQLQIEISA-N 237.299 1.850 0 50 BDAA O=C1OCC[C@H]1CCO[C@@H]1CCCCO1 45072090 DVYHOFKVLQBDMF-NXEZZACHSA-N 214.261 1.483 0 50 BDAA CCn1nc(-c2c(C)n[nH]c2C)nc1N(C)C 426358290 JPKRXVOVJNJZDP-UHFFFAOYSA-N 234.307 1.371 0 50 BDAA NCc1nnc(N[C@@H]2CCc3ccccc3C2)o1 236180769 WELJGMAEARJPTF-LLVKDONJSA-N 244.298 1.498 0 50 BDAA CS(=O)(=O)N1C[C@H]2C3CCC(CC3)[C@H]2C1 383798177 XYMWPOCGPWWAOC-HWACXVBKSA-N 229.345 1.314 0 50 BDAA COC(=O)c1ccc(/C=C/C(=O)O)c(F)c1 143038855 WTNNWYAZRIVBNW-SNAWJCMRSA-N 224.187 1.710 0 50 BDAA Cc1ccc2c(n1)N(Br)C(=O)CO2 253533286 MNZKBCUDCGFHFJ-UHFFFAOYSA-N 243.060 1.425 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2CC[C@H]1C[C@H]2N 250597021 SIFPHPJZXMHDLP-KXUCPTDWSA-N 226.320 1.733 0 50 BDAA N[C@@H](Cc1cccc(-c2ccccn2)c1)C(=O)O 575440519 NONOWZDEZLPCGN-LBPRGKRZSA-N 242.278 1.703 0 50 BDAA O=Cc1ccc(N2CC[C@H]2C(=O)O)s1 725344967 CIXMZVUBXTTWTR-ZETCQYMHSA-N 211.242 1.224 0 50 BDAA NC(=O)c1ccnc(N2CC[C@@H]3CCCC[C@H]32)c1 685939595 JOSXZLDHAXZBDW-CMPLNLGQSA-N 245.326 1.949 0 50 BDAA CC(C)[C@@H](N)C1(O)CC(C)(C)NC(C)(C)C1 958528497 OYAGVKOBFLZHAV-SNVBAGLBSA-N 228.380 1.641 0 50 BDAA CC(C)(C)C(=O)N1CCOc2nc(C=O)ccc21 66054195 OAGYYGGLJWXBSC-UHFFFAOYSA-N 248.282 1.666 0 50 BDAA in-vitro C[C@@H](O)[C@@H]1CCN(c2cc(Cl)ncn2)C1 165945694 UHBSEOGSMYASMK-HTQZYQBOSA-N 227.695 1.337 0 50 BDAA in-vitro CC(C)(C)OC(=O)N[C@H]1CNCC(F)(F)C1 95707320 NZEASWFMIYVAAZ-SSDOTTSWSA-N 236.262 1.508 0 50 BDAA in-vitro CCC1(CNC(=O)c2c[nH]nn2)CCCCC1 273885338 RYYFPXXJLMXEBO-UHFFFAOYSA-N 236.319 1.895 0 50 BDAA O=C(c1ccoc1)N(C[C@H]1CCCN1)C1CC1 186499340 RKLFDRMNTUSXGA-LLVKDONJSA-N 234.299 1.636 0 50 BDAA Cc1nnc(CN[C@H](C)[C@H]2CCCO2)o1 170594701 MPYKVIYQPMBFFG-VXNVDRBHSA-N 211.265 1.035 0 50 BDAA CCOC(=O)/C=C/c1ccc(O)c(OC)c1 160496 ATJVZXXHKSYELS-FNORWQNLSA-N 222.240 1.977 0 50 BDAA biogenic,in-vitro c1cn(C[C@@H]2CCOC2)c(C2CCOCC2)n1 1875249726 UCZIDNRTOHBNKU-NSHDSACASA-N 236.315 1.814 0 50 BDAA COCc1cccc(C(=O)N2CCN[C@@H](C)C2)c1 237222907 OSXNEGUFZJVNRX-NSHDSACASA-N 248.326 1.267 0 50 BDAA CCOC(=O)C(=O)c1c[nH]c2ccc(OC)cc12 3883308 KAVIIWPDSFYACO-UHFFFAOYSA-N 247.250 1.922 0 50 BDAA in-vitro OC[C@@H]1CCCCCN1Cc1cscn1 124803998 KDXCVLCRQICQPV-NSHDSACASA-N 226.345 1.880 0 50 BDAA COC(=O)CCc1ccc(OC)c(O)c1 3132846 DMHDKUFZHGVDCN-UHFFFAOYSA-N 210.229 1.506 0 50 BDAA biogenic,in-vitro C[C@H](O)CNc1ncnc2sc3c(c12)CCC3 4111116 ZWWPRNRGHQFRQO-ZETCQYMHSA-N 249.339 1.973 0 50 BDAA COC(=O)[C@@]12C[C@H]3C[C@@H](C1)[C@@](O)(OC)[C@H](C3)C2 1772574310 YRQKBDYSRQPLPA-NJFCNUMCSA-N 240.299 1.321 0 50 BDAA CC(C)[C@@]12CC[C@@H](C(=O)O)[C@@H](C1)C(=O)O2 5024269 IXNJPLJCFRKZMH-SOCHQFKDSA-N 212.245 1.439 0 50 BDAA biogenic CC(=O)CSc1nc2nc(C)cc(C)n2n1 2708643 UKCVVRRDDLIBHO-UHFFFAOYSA-N 236.300 1.422 0 50 BDAA Cc1nc2c(c(NCCCN(C)C)n1)CCC2 12016446 BPSJOEYANYVYIW-UHFFFAOYSA-N 234.347 1.637 0 50 BDAA Cc1cc(I)n(C)n1 15443594 AEXAZEZTTPOFKW-UHFFFAOYSA-N 222.029 1.333 0 50 BDAA in-vitro C[C@@H]1CN(CC(=O)O)CCN1c1ccccc1 903707507 BPWMGLQFAOEJCL-LLVKDONJSA-N 234.299 1.282 0 50 BDAA O=C(O)C1([S@](=O)c2ccccc2)CCC1 1857787028 YPCHIJNULTUWQB-OAHLLOKOSA-N 224.281 1.802 0 50 BDAA Cc1cccc(C)c1OCCn1ccn(C)c1=O 952884055 SOAOVYIPMMDVAG-UHFFFAOYSA-N 246.310 1.883 0 50 BDAA C=CC(=O)N1CCC([C@H](C)CC(=O)O)CC1 1875366682 UAWLZBLIZQTEJK-SECBINFHSA-N 225.288 1.522 0 50 BDAA C[C@H]1CN(C(=O)CN2CCCC[C@@H]2C)CCO1 249216083 DZAPCBAKEAJGQU-RYUDHWBXSA-N 240.347 1.108 0 50 BDAA Cc1cnn(C)c1CN=c1[nH]c2ccccc2[nH]1 351551603 YLYQHQONRUKQNO-UHFFFAOYSA-N 241.298 1.639 0 50 BDAA CN1CCc2c(nnn2-c2ccccc2)C1 34254 QQXJTCZSGZSZMT-UHFFFAOYSA-N 214.272 1.255 0 50 BDAA Cc1cc(=O)oc2cc(OCC(=O)O)ccc12 56673 SGCOMUOACCXIKH-UHFFFAOYSA-N 234.207 1.565 0 50 BDAA biogenic CCCC[C@@H](CC)COC[C@H](O)CO 2511690 NCZPCONIKBICGS-GHMZBOCLSA-N 204.310 1.573 0 50 BDAA in-vitro COC[C@H](C)NCc1cccc(OC)c1 275555 RPSBMRKZOPGLSG-JTQLQIEISA-N 209.289 1.820 0 50 BDAA COCCNC(=O)Nc1ccccc1OC 2171512 ADCKYBGOYICRRN-UHFFFAOYSA-N 224.260 1.463 0 50 BDAA COC[C@H](C)NC(=O)[C@H](C)Oc1ccccc1 2739658 XNCIRGOZKXTFJW-QWRGUYRKSA-N 237.299 1.605 0 50 BDAA COc1ccccc1CNC(=O)C(C)C 3094202 IBAALCOQENQBSH-UHFFFAOYSA-N 207.273 1.967 0 50 BDAA Nc1cnn(C2CCCCC2)c(=O)c1Cl 6667424 VLQPYEINHVCCMX-UHFFFAOYSA-N 227.695 1.984 0 50 BDAA c1c[nH]c(-c2nccn2Cc2cscn2)n1 1875243286 ZMOVAWNXRIINLX-UHFFFAOYSA-N 231.284 1.778 0 50 BDAA c1ccc(-c2nccn2[C@@H]2CCCNC2)nc1 1875250077 VZWQDVRVOKNFMS-LLVKDONJSA-N 228.299 1.870 0 50 BDAA CC(=O)[C@@H]1[C@@H]2C[C@H]1CN2C(=O)OC(C)(C)C 68577223 PKNQPQCDXARDCY-GUBZILKMSA-N 225.288 1.831 0 50 BDAA O=c1ccncn1Cc1ccccc1F 135791274 JEKPIOHCZSZMGP-UHFFFAOYSA-N 204.204 1.431 0 50 BDAA CC(C)(C)OC(=O)N[C@H]1CC(=O)C1(C)C 215259241 CQICNEBWLQLCIC-ZETCQYMHSA-N 213.277 1.879 0 50 BDAA in-vitro COC(=O)Cn1c(C)cc(=O)c2cccc(F)c21 32647053 OZOKGGPVNDIVTR-UHFFFAOYSA-N 249.241 1.622 0 50 BDAA C[C@H]1C[C@@H](N)CN1C(=O)OC(C)(C)C 39084806 RDMVVTNPIKHJHP-JGVFFNPUSA-N 200.282 1.343 0 50 BDAA in-vitro CCOC(=O)c1cccc(C(=O)OCC)n1 18737 KTOBUCHVPBPHMK-UHFFFAOYSA-N 223.228 1.435 0 50 BDAA biogenic C=CC(=O)N1CCOC2(CCCCC2)C1 848979584 SMQLDOYUPKOKOC-UHFFFAOYSA-N 209.289 1.734 0 50 BDAA O=C(O)CSCCOc1ccccc1 2159749 SHWKIHWUFNTMIB-UHFFFAOYSA-N 212.270 1.883 0 50 BDAA in-vitro Cc1cc(Cl)cc2c1NC(=O)C21OCCO1 30781644 MMIZZPQKNZEDRX-UHFFFAOYSA-N 239.658 1.800 0 50 BDAA COC(=O)c1cc(N)c(Br)cn1 213892711 OIBCCOPRJYTZLR-UHFFFAOYSA-N 231.049 1.213 0 50 BDAA COCCNc1cncc(Br)c1 157346044 CBRBUUPKQHHSQN-UHFFFAOYSA-N 231.093 1.902 0 50 BDAA in-vitro O=C(COC(F)F)N1Cc2ccccc2C1 334613399 SNBDWHSLMOBMBY-UHFFFAOYSA-N 227.210 1.768 0 50 BDAA CSc1cccc(F)c1CNC(N)=O 336481917 ZIOXWKQBJKIZIP-UHFFFAOYSA-N 214.265 1.716 0 50 BDAA Cc1cccc(CNC2=NCCN2)c1C 96027714 ZBYXEIJRCMVSAM-UHFFFAOYSA-N 203.289 1.352 0 50 BDAA CC(C)(C)OC(=O)N1CCC[C@@H](ON)C1 144268833 FDOROMIAGFXGLL-MRVPVSSYSA-N 216.281 1.276 0 50 BDAA C[C@H](C[S@](C)=O)NC(=O)Cc1ccccc1 182751211 OQUXDLTVSUSCLB-HWPZZCPQSA-N 239.340 1.112 0 50 BDAA O=C(OC[C@H]1OC[C@@H](O)S1)c1ccccc1 261508787 WXHXZKLUDXHATI-UWVGGRQHSA-N 240.280 1.251 0 50 BDAA Cn1c(=O)oc(=O)c2cc(Cl)ccc21 2019138 FKTQNWWDMJDNHA-UHFFFAOYSA-N 211.604 1.145 0 50 BDAA in-vitro NC[C@@H]1Cc2cc(F)cc(-c3ncccn3)c2O1 299795156 NXXQSABQIGKLDL-JTQLQIEISA-N 245.257 1.545 0 50 BDAA COCC[C@@H]1CN(c2nnc(C)s2)CCO1 670452040 XWZMCSOWBPQPAM-SECBINFHSA-N 243.332 1.088 0 50 BDAA CNC(=O)[C@@H]1CCC[C@H]1N[C@H]1C=CCCC1 242304959 YTPMHXFZITVUMD-QJPTWQEYSA-N 222.332 1.599 0 50 BDAA NCc1ncc(Cl)cc1Br 66322821 FMQYHLKNAQPFLS-UHFFFAOYSA-N 221.485 1.956 0 50 BDAA in-vitro O=C1Nc2ccc(OCCF)cc2C1=O 950757165 CNUWGOYZCFOACA-UHFFFAOYSA-N 209.176 1.170 0 50 BDAA NC(=O)c1cccc(Br)c1N 82698112 LBTYNQNVZNPATH-UHFFFAOYSA-N 215.050 1.130 0 50 BDAA in-vitro C[C@H]1OCCC[C@H]1C(=O)N1CCc2ccncc21 276918899 YLPLBCAAMHHARM-ZYHUDNBSSA-N 246.310 1.786 0 50 BDAA CC[C@H]1OCCC[C@@H]1C(=O)Nc1ncc(C)[nH]1 277320785 QTZORSLFWUMADH-VHSXEESVSA-N 237.303 1.862 0 50 BDAA C/C(=C\C(=O)N1CC[C@@](C)(C(=O)O)C1)C1CC1 170592071 FOFYWALBXPQVDQ-BUUCAEBMSA-N 237.299 1.666 0 50 BDAA COc1csc(C(=O)N(C)c2cn[nH]c2)c1 748389042 KFZFNLDTUNYCOD-UHFFFAOYSA-N 237.284 1.756 0 50 BDAA CC(=O)c1cc(CN2CC[C@@H](O)[C@H](C)C2)on1 583448832 QQZMEYRLSNHECG-PRHODGIISA-N 238.287 1.080 0 50 BDAA CCCCCOCC(=O)Nc1n[nH]cc1OC 585127424 ZYVDPMJKNBCLCV-UHFFFAOYSA-N 241.291 1.564 0 50 BDAA Cc1cccc(CN2CCN(C)C[C@H]2CO)c1C 585116736 HCLWLYSRUOJTMA-HNNXBMFYSA-N 248.370 1.412 0 50 BDAA Cc1ccc([C@H](O)[C@@H](C)n2ccnn2)cc1 699127285 VOORTLAXJKCPOJ-ZYHUDNBSSA-N 217.272 1.881 0 50 BDAA Brc1cncc2c1NCCO2 39961377 BHSDVIXRHSRWEI-UHFFFAOYSA-N 215.050 1.648 0 50 BDAA in-vitro CC(=O)Nc1ccc2[nH]c(C)cc(=O)c2c1 4771530 INGXYDNOMOPBLY-UHFFFAOYSA-N 216.240 1.795 0 50 BDAA in-vitro C[C@H]1CN(C)c2ccccc2N(C(=O)[C@H](C)N)C1 154735124 XZVQHRQGOCHBGS-QWRGUYRKSA-N 247.342 1.453 0 50 BDAA CCC(=O)N[C@H](CC(=O)OC)c1ccncc1 225527873 GZVKRPSUEUINDT-SNVBAGLBSA-N 236.271 1.212 0 50 BDAA CC1(CNC(=O)c2ccc(C(=O)O)o2)CC1 225889216 JQIQVOFCBSFIAI-UHFFFAOYSA-N 223.228 1.508 0 50 BDAA CC(=O)NS(=O)(=O)c1ccc(Cl)cc1 5283508 WOMAZWFMNNIOID-UHFFFAOYSA-N 233.676 1.165 0 50 BDAA CNC(=O)COc1ccc2c(c1)CCC2 5171889 LBYZKMZWIWLZFW-UHFFFAOYSA-N 205.257 1.300 0 50 BDAA CCN(CC)c1cc(C)nn2cnnc12 16623208 WJNHXUKNOCPMOR-UHFFFAOYSA-N 205.265 1.279 0 50 BDAA O=C(NCc1ccncc1)c1cnsc1 1857686231 MNDYBSBXRBSCDS-UHFFFAOYSA-N 219.269 1.468 0 50 BDAA CCS(=O)(=O)Nc1cccc(O)c1 363862 FTDACQVXDYEWGA-UHFFFAOYSA-N 201.247 1.154 0 50 BDAA in-vitro C[C@@H]1Cc2ccccc2N1C(=O)[C@@H]1C[C@H]1C(=O)O 252423913 CNOZONPJLKRAJD-FBIMIBRVSA-N 245.278 1.685 0 50 BDAA COc1cnccc1[C@@H](C)NCc1ncn(C)n1 1875285666 VLAZGSPXURXRDO-SECBINFHSA-N 247.302 1.070 0 50 BDAA C=CC(=O)N[C@H](C)c1cc(OC)ns1 1875367325 XNGVFOLPKPXRQQ-ZCFIWIBFSA-N 212.274 1.515 0 50 BDAA CCc1n[nH]cc1NC(=O)[C@H](O)C1CCC1 1875330927 IJZJDFLFFLSTKN-SNVBAGLBSA-N 223.276 1.072 0 50 BDAA C=CC(=O)NCCOCc1cccc(OC)c1 1775999876 YVYCGJASECMXLZ-UHFFFAOYSA-N 235.283 1.514 0 50 BDAA Cc1nc2c(c(SCC(=O)O)n1)CCCC2 309781592 RICUZLBUMNVOCK-UHFFFAOYSA-N 238.312 1.841 0 50 BDAA Cc1cc(C)c(-[n+]2cccc(C(N)=O)c2)c(C)c1 331464 JSHPKUKDCLEHTJ-UHFFFAOYSA-O 241.314 1.987 0 50 BDAA CC(C)(C)OC(=O)N1C2CC(C2)[C@@H]1C(=O)O 211657216 RAOHNBRXEIPXBB-KAVNDROISA-N 227.260 1.469 0 50 BDAA NS(=O)(=O)c1c(Cl)ccc(F)c1F 40571876 LSAZCHPZKNTWOE-UHFFFAOYSA-N 227.619 1.266 0 50 BDAA in-vitro Cc1ccccc1-c1cc(C(N)=O)on1 266261 SPVKCQFVBMIQLP-UHFFFAOYSA-N 202.213 1.749 0 50 BDAA CN1CCC(NCc2ccncc2)CC1 280434 KBQJZXOYBNRYDN-UHFFFAOYSA-N 205.305 1.265 0 50 BDAA O=C(NCc1ccc2c(c1)OCO2)C(F)(F)F 299393 NGNSCJFIZWKKCW-UHFFFAOYSA-N 247.172 1.594 0 50 BDAA COC(=O)CSc1nc(C)cc(C)n1 320352 NOUJLSGINIIIOG-UHFFFAOYSA-N 212.274 1.359 0 50 BDAA CN(CC(=O)O)Cc1nc2ccccc2[nH]1 873811 QEPUPEZXFURBLY-UHFFFAOYSA-N 219.244 1.079 0 50 BDAA Cc1nnc(-c2c[nH]c(=N)cc2C)s1 2356147746 MWLQNHXEZGJBGA-UHFFFAOYSA-N 206.274 1.630 0 50 BDAA CCOCC(=O)N1CCc2ccccc21 2735961 MJHIWICCXBPGFM-UHFFFAOYSA-N 205.257 1.612 0 50 BDAA Cc1nc2sc(C(C)C)cc2c(=O)n1N 6319393 FOQUHZMZUKIJHO-UHFFFAOYSA-N 223.301 1.604 0 50 BDAA CCCCNC(=O)N1CCC(C(=O)OC)CC1 6728758 IBXGTIVREGUNKM-UHFFFAOYSA-N 242.319 1.381 0 50 BDAA CCc1nnc2ccc(N3C[C@H]4CC[C@H]3C4)nn12 110582961 BGGNLDUZIAJPCW-UWVGGRQHSA-N 243.314 1.675 0 50 BDAA Cc1nc([C@H]2CCCCN2c2ncccn2)n[nH]1 225751671 MQDFKDZYYFVWMD-SNVBAGLBSA-N 244.302 1.635 0 50 BDAA O=S(=O)(NC1CC1)c1cccc(F)c1 24002623 RANWMHDAQNOAAR-UHFFFAOYSA-N 215.249 1.266 0 50 BDAA CSCCNC(=O)c1cn2cccc(C)c2n1 20601380 XTPSNOVPXXXTJB-UHFFFAOYSA-N 249.339 1.736 0 50 BDAA O=C(O)C1(C(=O)N[C@@H]2C=CCCC2)CC1 154983901 MJRNTWUXOJMDBE-MRVPVSSYSA-N 209.245 1.076 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@H](F)[C@@H](CN)C1 72267108 XGPKBQDMQMWFFR-IUCAKERBSA-N 232.299 1.540 0 50 BDAA C[C@H](CCc1ccccc1)Nc1nnc(CN)o1 235435015 QWBYOTGJPHUUHU-SNVBAGLBSA-N 246.314 1.962 0 50 BDAA C[C@]1(F)CCCN(CCN2CCCC2=O)C1 336268690 DOOPFCMCCSDGFP-LBPRGKRZSA-N 228.311 1.433 0 50 BDAA CC(C)(C)OC(=O)NCC1(CC(=O)O)COC1 71766873 HVEKIHJCDPRFCO-UHFFFAOYSA-N 245.275 1.002 0 50 BDAA Cc1cc(N2C[C@@H](C)C[C@@H](C(=O)O)C2)ncn1 263204753 MVXPAKPUMPGKRX-WCBMZHEXSA-N 235.287 1.332 0 50 BDAA C[C@@H](C(=O)N1CC[C@@H](N)C1)c1cccc(F)c1 132255702 BKWOYYLDBCMEQF-BXKDBHETSA-N 236.290 1.489 0 50 BDAA CN[C@@H](C)C(=O)N1C[C@H](C)c2ccncc21 2325888515 ZQDUJZQAHQINHV-IUCAKERBSA-N 219.288 1.140 0 50 BDAA Nc1ccc2c(c1)CC[C@H](N1CCOCC1)CC2 114009290 BEWWYYAOVZMPCU-OAHLLOKOSA-N 246.354 1.848 0 50 BDAA N[C@@H](Cc1ccc(C(F)F)cc1)C(=O)O 116924508 WAAULDXYXPJAKD-QMMMGPOBSA-N 215.199 1.579 0 50 BDAA CCN[C@H](C)C(=O)c1cccc2c1OCO2 299817277 QJADLMNXVWSLDV-MRVPVSSYSA-N 221.256 1.596 0 50 BDAA in-vitro COC(=O)[C@H]1CCN1c1ccc(C(=O)O)cc1 725345100 GCTBSVMQYGFORA-SNVBAGLBSA-N 235.239 1.137 0 50 BDAA Cc1cc(CN[C@H]2CCNC(=O)CC2)cnc1C 584903037 RQZLTKUMWHTZSP-CYBMUJFWSA-N 247.342 1.457 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2[C@@H](N)C[C@H]2C1 57219106 IIZSRECJUBGQCE-YIZRAAEISA-N 212.293 1.201 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1C[C@H](N)CC(F)(F)C1 84305737 YHFQRFDPXSAJPK-SSDOTTSWSA-N 236.262 1.590 0 50 BDAA in-vitro C[C@@H]1OCCC[C@@H]1C(=O)Nc1ccon1 189940897 AIXJYWOLSQVKHU-YUMQZZPRSA-N 210.233 1.428 0 50 BDAA CCC(CC)(NC[C@H]1CC=CCC1)C(N)=O 195577893 AUFFEBOZIQRZEH-NSHDSACASA-N 224.348 1.976 0 50 BDAA O=C(Cc1ccncc1)N[C@@H]1C[C@@H]2CC[C@H]1O2 1640910489 GYFFKAUHMWWZRX-QJPTWQEYSA-N 232.283 1.060 0 50 BDAA COc1ccc([C@@H](C)NC=O)cc1OC 275266 ACEUTAWLNLAACA-MRVPVSSYSA-N 209.245 1.511 0 50 BDAA Fc1ccc(CN2C[C@H]3C[C@H]2CN3)cc1 255004257 WOCPIKSQKAHVNP-NEPJUHHUSA-N 206.264 1.372 0 50 BDAA CCOC1CCN(c2ncnc3cc[nH]c23)CC1 1772816613 PWJMCRRVUGWHTN-UHFFFAOYSA-N 246.314 1.963 0 50 BDAA C[C@H]1CCCCN1c1ccc(C(N)=O)cc1N 19094029 BKZDWTZMQYSIDZ-VIFPVBQESA-N 233.315 1.747 0 50 BDAA COc1cccc2c1OC[C@H](C(C)=O)C2 165888258 AGDMIWPFPLULIH-SNVBAGLBSA-N 206.241 1.835 0 50 BDAA C[C@@H](C(=O)O)N1C[C@H](c2ccccc2)O[C@H](C)C1 237525888 GLXBRWPDXDALMM-NTZNESFSSA-N 249.310 1.922 0 50 BDAA O=C(O)c1cn2c(Br)cccc2n1 36243570 OTRXOKOMHXXKKN-UHFFFAOYSA-N 241.044 1.795 0 50 BDAA in-vitro C=CC(=O)N[C@@H]1CN(CC)Cc2ccccc21 1875366674 QYOKXOLGTMHLED-CYBMUJFWSA-N 230.311 1.865 0 50 BDAA CCC[C@H]1CN(c2ncnc3[nH]ccc23)CCN1 895057670 HCCPNMFIIGFIHE-JTQLQIEISA-N 245.330 1.536 0 50 BDAA Cc1nnc(NCC2=CCCOC2)nc1C 309689820 IVEBRNKSBWYVCU-UHFFFAOYSA-N 220.276 1.247 0 50 BDAA Cc1occc1C(=O)Nc1ncccn1 168562 RACIRUDXJCLONP-UHFFFAOYSA-N 203.201 1.630 0 50 BDAA CCc1ccc(/C=C(/NC(C)=O)C(=O)O)s1 2839258 OTVMABACDRCJDA-UXBLZVDNSA-N 239.296 1.872 0 50 BDAA C[C@H]1CCO[C@]2(O1)C(=O)Nc1ccccc12 4125503 CABHZQQZJZDWNZ-QPUJVOFHSA-N 219.240 1.617 0 50 BDAA Cc1cc(C(=O)Nc2cnccn2)no1 4750333 UQNJDBHOJZMJFS-UHFFFAOYSA-N 204.189 1.025 0 50 BDAA O=C(NC1CC1)c1ccc(N2CCOCC2)cc1 7504988 CYWCFIYQAAUIAC-UHFFFAOYSA-N 246.310 1.415 0 50 BDAA CCOC(=O)c1c[nH]c2ccc(F)cc2c1=O 8700757 LNPRCADPRULVTR-UHFFFAOYSA-N 235.214 1.844 0 50 BDAA O=C(c1c[nH]c2ccccc12)N1CCNCC1 9134349 FBXWDVALKBNEJV-UHFFFAOYSA-N 229.283 1.213 0 50 BDAA CC(C)OC(=O)[C@@H](N)Cc1ccccc1 55027910 JPWDURLJLRNJAT-NSHDSACASA-N 207.273 1.508 0 50 BDAA c1cnc(-c2nc(Cn3cnnc3)cs2)nc1 65382548 YNWPPOXCDIPULM-UHFFFAOYSA-N 244.283 1.240 0 50 BDAA O=C1NCC[C@@H]2CN(Cc3ccccc3)C[C@@H]12 114863723 KLBIDDAWGHRPBL-CHWSQXEVSA-N 230.311 1.255 0 50 BDAA COc1cccc([C@@H](C)N(C)CC(=O)O)c1 67587096 KPKVWIXMSIBHFB-SECBINFHSA-N 223.272 1.773 0 50 BDAA COC(=O)c1ccc(-n2ccnc2)nc1 3052393 SEXNPPZGZHQNFM-UHFFFAOYSA-N 203.201 1.054 0 50 BDAA in-vitro CC[C@H](SC)C(=O)N[C@H]1CCCC[C@H]1O 252511030 DDUGSMSRKOFSLZ-AEJSXWLSSA-N 231.361 1.548 0 50 BDAA CCC[C@H](N)c1cn(C2CCOCC2)nn1 229957298 CKVVGOQWHHDCPE-JTQLQIEISA-N 224.308 1.430 0 50 BDAA O=C1CCC[C@]2(CCCO2)[C@@]12CCCO2 43763629 UWMNSJMFQALIFU-NWDGAFQWSA-N 210.273 1.838 0 50 BDAA Cc1nc2cc(Br)ccn2n1 85217622 VHVKJEPMBOPRJQ-UHFFFAOYSA-N 212.050 1.800 0 50 BDAA C[C@@]1(O)CC(=O)N(Cc2ccccc2)C1 98213227 LJVCQYFALBFLAT-GFCCVEGCSA-N 205.257 1.170 0 50 BDAA COC(=O)C(=O)c1c[nH]c2ccc(OC)cc12 95831096 APDBGLFLFVDKDE-UHFFFAOYSA-N 233.223 1.532 0 50 BDAA CCc1ccc(N[C@H]2CCNC2=O)cc1F 178991964 YUBZCKDVFCBOJB-NSHDSACASA-N 222.263 1.689 0 50 BDAA O=C(O)[C@H](C[C@@H]1COCCO1)C(F)(F)F 334163901 WQIKSOQPKGGKRQ-RITPCOANSA-N 228.166 1.055 0 50 BDAA CC(C(=O)NCc1cncn1C)=C1CCCC1 292688829 MYLLZBQJPDFKAK-UHFFFAOYSA-N 233.315 1.927 0 50 BDAA Nc1nccc(CC(=O)O)c1C(F)(F)F 238698812 RLNQYEGGMHNFOP-UHFFFAOYSA-N 220.150 1.310 0 50 BDAA O[C@H]1[C@@H]([C@@]2(O)C[C@H]3C=C[C@H]2C3)[C@H]2C=C[C@H]1C2 257358087 RNNSANMXTHYXNA-CLSQCYNNSA-N 218.296 1.497 0 50 BDAA C[C@H](N)[C@@H]1CCCCN1C(=O)[C@H]1C[C@@H]1C1CC1 299747204 CIVRZTKJHNIDGS-RYDUCSDGSA-N 236.359 1.761 0 50 BDAA OC[C@@H]1CCCN(C[C@H]2C[C@H]3C=C[C@H]2C3)C1 252687506 LMLBBEPKBYRPJB-RFQIPJPRSA-N 221.344 1.903 0 50 BDAA O=C(CCc1cn[nH]c1)NCc1cscn1 534585474 KWFRUZHQBZLAMD-UHFFFAOYSA-N 236.300 1.115 0 50 BDAA COc1cc(CCN)ccc1Br 44138524 KNLHFRSNELASBY-UHFFFAOYSA-N 230.105 1.959 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CCN2C[C@@H](F)C[C@H]2C1 687766567 GKQHTVHKKNMLFG-UWVGGRQHSA-N 244.310 1.650 0 50 BDAA CC(=O)c1cc(CN2CC[C@H](O)[C@H](C)C2)on1 583448831 QQZMEYRLSNHECG-PELKAZGASA-N 238.287 1.080 0 50 BDAA NCc1nc(-c2cccc(Cl)c2)no1 6775909 RNPITVFPXBNOFU-UHFFFAOYSA-N 209.636 1.849 0 50 BDAA in-vitro Nc1ccccc1CN1CCC(O)CC1 19269052 PSQACRYGRXVOCZ-UHFFFAOYSA-N 206.289 1.226 0 50 BDAA in-vitro CSc1ccc(C(=O)N[C@@H](C)C(=O)O)o1 123920005 ZMJPDNHLBGAQAF-YFKPBYRVSA-N 229.257 1.204 0 50 BDAA Cn1cc(C(=O)O)c(=O)c2cc(Cl)ccc21 12481392 LJLOUFZTLYUARB-UHFFFAOYSA-N 237.642 1.890 0 50 BDAA Cc1nc2ccccc2nc(C)c1=NO 13130090 QDZRKMVGVOWFHT-UHFFFAOYSA-N 201.229 1.537 0 50 BDAA COc1ccc(C(=O)Nc2ccon2)cc1OC 13745756 TUWVYUMZJHKFNM-UHFFFAOYSA-N 248.238 1.944 0 50 BDAA c1cc(CNCCN2CCOCC2)cs1 19872526 DFHGFRWDVJBBPG-UHFFFAOYSA-N 226.345 1.170 0 50 BDAA CCNS(=O)(=O)c1ccc(F)cc1 142561 OUDXCBMXYOHWOB-UHFFFAOYSA-N 203.238 1.124 0 50 BDAA in-vitro CC(C)NC(=O)COc1ccc(F)cc1 19935022 XABGFWVROZGNJF-UHFFFAOYSA-N 211.236 1.729 0 50 BDAA COCC12CCC(C(=O)O)(CC1)CO2 1857783561 YCYLXOOJTUHEMH-UHFFFAOYSA-N 200.234 1.047 0 50 BDAA COC1(C(=O)NC[C@H]2CCC[C@H](O)C2)CCC1 408172322 VGESHPHGVIOXOV-QWRGUYRKSA-N 241.331 1.223 0 50 BDAA O=C(N[C@H]1C[C@@H]2C[C@@H]2C1)c1ccnc(O)c1 333658754 AUWCDRFENKOWKS-ILWJIGKKSA-N 218.256 1.316 0 50 BDAA Cc1coc(C(=O)N2CC[C@](C)(C(=O)O)C2)c1 718454548 SCSAMMZXNBXDEP-LBPRGKRZSA-N 237.255 1.525 0 50 BDAA O=C(Nc1nc[nH]n1)c1cccc(F)c1 4303710 AQERYHSAKUBTEX-UHFFFAOYSA-N 206.180 1.196 0 50 BDAA Nc1cccc(CC(=O)NCc2ccon2)c1 148590553 VLTJEWCHPXBKBG-UHFFFAOYSA-N 231.255 1.116 0 50 BDAA CC[C@H](N1CCOCC1)n1nnc2ccccc21 25757454 XKTFTRZSEZZRNG-CYBMUJFWSA-N 246.314 1.672 0 50 BDAA COc1ccccc1[C@@H]1CCCN1C(=O)[C@@H](C)N 158118834 RNOLUTJVBVWOSC-PWSUYJOCSA-N 248.326 1.706 0 50 BDAA Nc1cc(Br)c2nccn2c1 36244811 AASTYWUPDMRYSB-UHFFFAOYSA-N 212.050 1.679 0 50 BDAA COc1ccccc1CC(=O)Nc1cnn(C)c1 25305406 MIGSQPRXRGEGGB-UHFFFAOYSA-N 245.282 1.610 0 50 BDAA NNc1cc(F)ccc1Br 39332305 PASVIKSOGNJXIL-UHFFFAOYSA-N 205.030 1.874 0 50 BDAA in-vitro C[C@@]1(c2nc3cccc(C(N)=O)c3[nH]2)CCCN1 36470974 JNAHVYVRKWKWKQ-ZDUSSCGKSA-N 244.298 1.260 0 50 BDAA in-vitro CCOC(=O)C(=O)Nc1ccc(F)cc1F 4672112 NZCVFTGULVCKAX-UHFFFAOYSA-N 229.182 1.466 0 50 BDAA CCc1ccc(C(=O)N2CCC[C@H]2CNC)o1 122581369 VKAWHDVOKUUVMP-JTQLQIEISA-N 236.315 1.666 0 50 BDAA N[C@@H](CO)c1ccc(Cl)c(Cl)c1 34384620 LXYGOSJYDNZVTO-QMMMGPOBSA-N 206.072 1.986 0 50 BDAA C[C@@H](C(=O)NCCCC(=O)O)c1ccsc1 123505939 YUHSDTFAYRWBTB-MRVPVSSYSA-N 241.312 1.833 0 50 BDAA CN[C@@H](C)CNC(=O)c1cc(C)cc2cn[nH]c12 261808581 SLXNSRVPHLASHZ-VIFPVBQESA-N 246.314 1.209 0 50 BDAA CN(Cc1cncc(F)c1)c1ccn(C)n1 285187593 VWNBXXRJKHLMAQ-UHFFFAOYSA-N 220.251 1.591 0 50 BDAA FC(F)[C@H]1CCCN1C[C@@H]1CCOC1 334878129 SPLMNBHQCAUQGL-DTWKUNHWSA-N 205.248 1.752 0 50 BDAA Cc1ccsc1CN=c1ccc(=O)n(C)[nH]1 334829703 RLROEIBUHHIRJZ-UHFFFAOYSA-N 235.312 1.184 0 50 BDAA COC(=O)c1oc2cccc(F)c2c1N 221287062 XBZVPFZYCSULSQ-UHFFFAOYSA-N 209.176 1.941 0 50 BDAA CCC[C@H](N)C(=O)N[C@@H]1CCCC[C@H]1C 232013735 GRXIWBAKFQTJIP-OUAUKWLOSA-N 212.337 1.809 0 50 BDAA CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H]2CNC[C@H]21 141484699 XMYGQAXKEOMNDO-GMTAPVOTSA-N 240.347 1.899 0 50 BDAA CC(C)(C)OC(=O)N[C@@H]1CC[C@@H]2CNC[C@H]2C1 238853997 MAKONFGDMPDBED-GMTAPVOTSA-N 240.347 1.899 0 50 BDAA O=C(O)c1nc(Br)cnc1Cl 95762383 FXUMWISGBXTKEH-UHFFFAOYSA-N 237.440 1.591 0 50 BDAA Cc1nc(NC(=O)c2ccc(C)s2)n(C)n1 183751718 NDPQGGHKUYHEIE-UHFFFAOYSA-N 236.300 1.746 0 50 BDAA CCc1cc(N2CC[C@H](C)[C@H]2C(=O)O)ncn1 299928941 LWYXWZYDODSFLG-KWQFWETISA-N 235.287 1.338 0 50 BDAA CO[C@H]1CN(CCC(C)C)C[C@H]1C(=O)O 254753972 WTYCKEDMVMFJST-ZJUUUORDSA-N 215.293 1.064 0 50 BDAA CCO[C@H]1COC[C@@H]1NC(=O)c1ccsc1 534667841 LJWSCSIGLHTRRN-UWVGGRQHSA-N 241.312 1.282 0 50 BDAA O/N=C/Nc1cc(Br)ccn1 117183035 MSIWXMJVNVKINZ-UHFFFAOYSA-N 216.038 1.674 0 50 BDAA Cc1csc(CNC(=O)[C@H]2CCOC2)n1 66897607 UQFQKLBDXNLRQS-QMMMGPOBSA-N 226.301 1.104 0 50 BDAA CC1(C(=O)O)CN(C(=O)OCc2ccccc2)C1 76914448 YLHQFJUQCHLXKT-UHFFFAOYSA-N 249.266 1.730 0 50 BDAA in-vitro O=S(=O)(N[C@H]1C[C@H]2CC[C@H]1C2)c1ccco1 275521026 VNBJOXVGZNCSOV-GUBZILKMSA-N 241.312 1.747 0 50 BDAA CC(C)[C@](C)(NCC[C@H]1CCCO1)C(N)=O 304548470 JSODGANNALHLEE-PWSUYJOCSA-N 228.336 1.045 0 50 BDAA C=CC(=O)N(C)C[C@@H]1CCn2ccnc2C1 408525907 MKIBJNSZDVLPDV-SNVBAGLBSA-N 219.288 1.090 0 50 BDAA Nc1c(C(=O)O)ccc(Br)c1F 169801054 SFRJQFICUQFDFU-UHFFFAOYSA-N 234.024 1.869 0 50 BDAA in-vitro Cn1ccnc1N1CCN(CCC2CC2)CC1 170591058 WDXPHVMIQLAACX-UHFFFAOYSA-N 234.347 1.342 0 50 BDAA CCOC(=O)[C@@H]1Cc2cc(F)ccc2NC1=O 585139535 VDYRPLORMPCIKW-SECBINFHSA-N 237.230 1.500 0 50 BDAA C=CC(=O)NCc1nc(-c2ccc(F)cc2)n[nH]1 585133991 WXECMTXWVQIHQP-UHFFFAOYSA-N 246.245 1.413 0 50 BDAA COC1(c2ccc(N)cn2)CCOCC1 197942272 IHJYRBOCTMKFKP-UHFFFAOYSA-N 208.261 1.316 0 50 BDAA C[C@@H]1NC(=O)N(Cc2ccccn2)C(=O)[C@@H]1C 1615548523 NBUKUWXRTZERCK-BDAKNGLRSA-N 233.271 1.158 0 50 BDAA Cc1ccc(CN2C(=O)N[C@@H](C)[C@@H](C)C2=O)o1 1615546980 QYUIISLLXYZRNE-BDAKNGLRSA-N 236.271 1.664 0 50 BDAA Cc1cc2c(cn1)CN(c1n[nH]c(=N)s1)C2 1857676291 QEURNTPSKNUVLM-UHFFFAOYSA-N 233.300 1.174 0 50 BDAA CC(=O)N[C@H](CC(=O)O)c1ccc(F)cc1 278463 AKOVXMLBDXLGSK-SNVBAGLBSA-N 225.219 1.478 0 50 BDAA in-vitro COCCC[C@@H]1CCCCN1CC(=O)N(C)C 1529186519 GVENQNCLMFSZQT-LBPRGKRZSA-N 242.363 1.356 0 50 BDAA C[C@@H](CN(C)C(=O)c1ccc(F)cn1)C(=O)O 228564837 ABFMGCAITGEPAS-ZETCQYMHSA-N 240.234 1.013 0 50 BDAA O=S(=O)(O)c1ccc2nc(S)[nH]c2c1 6473360 LLOAINVMNYBDNR-UHFFFAOYSA-N 230.270 1.098 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1C[C@@H]2C[C@@H](N)[C@H]2C1 253182213 IIZSRECJUBGQCE-XHNCKOQMSA-N 212.293 1.201 0 50 BDAA in-vitro CCCCOC(=O)N[C@@]1(C)CCS(=O)(=O)C1 5035119 HQUHMNLLYBTDHQ-JTQLQIEISA-N 249.332 1.090 0 50 BDAA C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1CO 2577467 QNVPXIMDUBAIPY-BDAKNGLRSA-N 215.293 1.482 0 50 BDAA in-vitro C=CC(=O)NC[C@@H](C)c1ncc(C)s1 1120552669 HTAJGNFGIOSBMX-SSDOTTSWSA-N 210.302 1.857 0 50 BDAA CO[C@H]1CN(C(=O)CSC)CC[C@@H]1C 187970532 OYTZKXUQCMLYJE-IUCAKERBSA-N 217.334 1.233 0 50 BDAA C=CC(=O)NC[C@@H]1CCC[C@H](C2CC2)O1 1875367949 CRGLZQFPNBMBII-WDEREUQCSA-N 209.289 1.636 0 50 BDAA Cn1ncc(-c2cccc(CO)c2)c1C(=O)O 534633592 VFHBIFJDXIHDFH-UHFFFAOYSA-N 232.239 1.278 0 50 BDAA COC1(C)CN(C(=O)Cc2ccc(O)cc2)C1 334469799 HMSFSCUXCIKMKE-UHFFFAOYSA-N 235.283 1.182 0 50 BDAA CC[C@@]1(O)CCCN(c2cccc3nncn23)C1 894937476 ONKVFQDGGRAUAJ-CYBMUJFWSA-N 246.314 1.471 0 50 BDAA CCN1C(=O)O[C@@](C)(c2cccnc2)[C@@]1(C)O 4709193 WBLYRMKZPZPXGG-NWDGAFQWSA-N 236.271 1.477 0 50 BDAA CN[C@H]1CCN(Cc2ccnc3[nH]ccc23)C1 2325738955 FAJNPYDQEZRYEC-NSHDSACASA-N 230.315 1.357 0 50 BDAA O=C(c1noc(-c2cccnc2)n1)N1CCCC1 2325743957 IBHOCQMPPPYVLQ-UHFFFAOYSA-N 244.254 1.368 0 50 BDAA Cc1cccc2c(C(=O)N3C[C@H]4C[C@@H]4C3)n[nH]c12 2325784924 UOAZMGCOYZULOU-NXEZZACHSA-N 241.294 1.963 0 50 BDAA CCOC(=O)COc1ccc(NC(C)=O)cc1 73247 HRTRDUZXXPCTOO-UHFFFAOYSA-N 237.255 1.587 0 50 BDAA Cc1ccc(S(=O)(=O)N(C)C(F)F)cc1 101738 AUPGBCRTIMEUMH-UHFFFAOYSA-N 235.255 1.838 0 50 BDAA COC(=O)C[C@@H](O)C(Cl)(Cl)Cl 2167027 VJTOYQCSENFESD-GSVOUGTGSA-N 221.467 1.281 0 50 BDAA COc1ccc(OCC(=O)NC(C)(C)C)cc1 3209352 BLWWKLXQFDVYED-UHFFFAOYSA-N 237.299 1.989 0 50 BDAA O=C1C=C2C=C[C@@H]3C[C@@]2(O1)[C@@H]1CCCCN31 3644791 SWZMSZQQJRKFBP-MDZLAQPJSA-N 217.268 1.405 0 50 BDAA biogenic NC(=O)c1cc(N2CCCCC2)ccc1N 9219685 PGGDQCIHDBLJJF-UHFFFAOYSA-N 219.288 1.358 0 50 BDAA O=[n+]1c2c(n(O)c3c1CCCC3)CCCC2 103900927 ZKNQNOVVGKULDK-UHFFFAOYSA-N 221.280 1.398 0 50 BDAA CC(C)c1ccc(CC(=O)Nn2cnnc2)cc1 67695224 IKXAUPHWMORUJB-UHFFFAOYSA-N 244.298 1.714 0 50 BDAA CC[C@H](NCc1nnc(C)s1)[C@H]1CCOC1 134721270 QCZKFHAUDZZMIH-UWVGGRQHSA-N 241.360 1.751 0 50 BDAA C[C@@]12CNC[C@H]1COC(=O)N2Cc1ccccc1 407947216 DBECMDFGGFMQBP-GXTWGEPZSA-N 246.310 1.617 0 50 BDAA C[P@](=O)(O)c1nccn1Cc1ccccc1 137822724 ONLKQTFOSWENGO-UHFFFAOYSA-N 236.211 1.457 0 50 BDAA CN[C@@H](c1ccncc1)[C@@H](NC)c1ccncc1 22451026 PQABABVPLVDKKK-KBPBESRZSA-N 242.326 1.698 0 50 BDAA in-vitro CC(=O)Nc1ccccc1CCC(=O)O 373292 GDZLBTKQQOHKGU-UHFFFAOYSA-N 207.229 1.662 0 50 BDAA CSc1nc(N(C)N)c2ccccc2n1 1392672 XENOGMCRKNGSPP-UHFFFAOYSA-N 220.301 1.662 0 50 BDAA CCOC(=O)c1nnc(C2CCNCC2)s1 261231716 TTXMCVNMAXYBSK-UHFFFAOYSA-N 241.316 1.182 0 50 BDAA C[C@H]1CCC[C@@H](OCC(=O)N(C)CC(=O)O)C1 237582261 HIPYYPQUEPAWOX-VHSXEESVSA-N 243.303 1.125 0 50 BDAA C[C@@H]1C[C@@H](NC(=O)N2CC(F)C2)CS1 334819125 UYERJJVVTXZMGY-HTRCEHHLSA-N 218.297 1.244 0 50 BDAA CC(=O)O[C@@H]1Cc2ccc(C(C)=O)cc2C1 71773944 DXGVDBJEKHXWCM-CYBMUJFWSA-N 218.252 1.920 0 50 BDAA O=C(N[C@@H]1CCCC[C@H]1F)C1(O)CCC1 335648857 MTAWIQGQKIGSAQ-RKDXNWHRSA-N 215.268 1.298 0 50 BDAA CC[C@H](O)Cn1ncnc1-c1cnccc1C 91325686 VFFOPEMSZJGWQK-JTQLQIEISA-N 232.287 1.419 0 50 BDAA O=Cc1ccc2c(Cl)nc(Cl)nn12 200141259 BPZJNMLBWODZEC-UHFFFAOYSA-N 216.027 1.849 0 50 BDAA CSCC(=O)N(C)C[C@H]1CCN(C)C1(C)C 670468774 KURGMHQUUUFXKL-SNVBAGLBSA-N 244.404 1.538 0 50 BDAA Cc1cc2c[nH]nc2cc1[C@@H]1CNC[C@@H](CN)C1 757207454 BFHFLCYJVCBITP-MNOVXSKESA-N 244.342 1.523 0 50 BDAA C=CC(=O)N[C@@H]1CCCO[C@H]1CC(C)C 1353216023 QQCIGDYHTAGSSS-MNOVXSKESA-N 211.305 1.882 0 50 BDAA Nc1ncnc2cc(Br)cnc12 66054367 DHGMEPSZSWBNLX-UHFFFAOYSA-N 225.049 1.370 0 50 BDAA in-vitro C=CC(=O)NC(C)(C)c1c(C)noc1C 952992382 LODNXVALAWOMGJ-UHFFFAOYSA-N 208.261 1.829 0 50 BDAA N[C@@]1(CO)CCc2cc(Br)ccc21 215263060 UBNORIDLEYPLOM-SNVBAGLBSA-N 242.116 1.542 0 50 BDAA Cc1noc(CNC(=O)[C@@H]2CCC(F)(F)C2)n1 408331713 YZEDCCQHOCBRMG-SSDOTTSWSA-N 245.229 1.430 0 50 BDAA Cc1ncnn1-c1ccc(C(=O)O)cc1 82655913 ATRRAGXPNKDBRA-UHFFFAOYSA-N 203.201 1.274 0 50 BDAA in-vitro CN(CCn1cccn1)c1nnc(C2CC2)o1 276155593 JPNYYVKOILLOOB-UHFFFAOYSA-N 233.275 1.280 0 50 BDAA Cc1cc(C(=O)NC[C@@H]2Cc3ccccc32)[nH]n1 170646043 IYVDLSOBMGHKCV-NSHDSACASA-N 241.294 1.788 0 50 BDAA CC(C)(C)[C@H]1OCC[C@@H]1CN[C@H]1CCOC1 189236177 PFNLVFNUEJXUCJ-WOPDTQHZSA-N 227.348 1.816 0 50 BDAA Cc1ccc(CN2C[C@@H](N)C3(CCC3)C2)nc1 1875272560 GMROEXCTJBPHLB-CYBMUJFWSA-N 231.343 1.703 0 50 BDAA c1c[nH]c(-c2nccn2CCc2nccs2)n1 1875249467 UXJATOFFGZKTKV-UHFFFAOYSA-N 245.311 1.972 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@@H]2C[C@]21C(=O)O 100224082 ALUFNEQAPCLIBB-RDDDGLTNSA-N 227.260 1.471 0 50 BDAA in-vitro Cc1cc(C)nc(S[C@H](C)C(=O)O)n1 304741 OFYICVNRPJIHRH-SSDOTTSWSA-N 212.274 1.659 0 50 BDAA in-vitro N[C@H](Cc1cccc(C(F)(F)F)c1)C(=O)O 2170206 BURBNIPKSRJAIQ-MRVPVSSYSA-N 233.189 1.660 0 50 BDAA in-vitro Cc1occc1CN(C)C[C@H]1C[C@@H]1C(=O)O 1615002393 YODHRGAISITACF-MNOVXSKESA-N 223.272 1.741 0 50 BDAA C[C@H](Oc1ccccc1)C(=O)N1CCN(C)CC1 19866537 UMCFTSGCMZDNOL-LBPRGKRZSA-N 248.326 1.228 0 50 BDAA N[C@H]1CCCN(Cc2ccc(F)cc2)C1 20457749 NMGICMVQPPCKCW-LBPRGKRZSA-N 208.280 1.749 0 50 BDAA in-vitro COC(=O)c1coc(Br)n1 30678079 IPOIRZXJSNVZTP-UHFFFAOYSA-N 205.995 1.224 0 50 BDAA in-vitro OCCc1cc(C2CCOCC2)ccn1 15781960 SJAWWDJMQAUPFL-UHFFFAOYSA-N 207.273 1.510 0 50 BDAA NC[C@H]1CCC[C@@H](CN2CC[C@@H](CN)C2)C1 1875317926 GLGGNMGITNNJOB-XQQFMLRXSA-N 225.380 1.032 0 50 BDAA CCC[C@H]1CN=C(N[C@@H](C)CSC)N1 1776004204 OKCKYAXXZXIXMC-IUCAKERBSA-N 215.366 1.455 0 50 BDAA Cn1cc(C[C@H]2CCN(Cc3ncc[nH]3)C2)cn1 370009992 OORUKGRKTGTOQC-LLVKDONJSA-N 245.330 1.208 0 50 BDAA NC(=O)CSc1nncc2ccccc12 126433 ICLILNMSRKMJCH-UHFFFAOYSA-N 219.269 1.207 0 50 BDAA C[C@@H](c1ccccc1)N1C[C@H](C(=O)O)CC1=O 128967 CFGKWSDAMXTRHE-GXSJLCMTSA-N 233.267 1.681 0 50 BDAA CC(C)C(=O)NCC(=O)Nc1cccc(F)c1 255751 WLQZNINQTCUTPC-UHFFFAOYSA-N 238.262 1.536 0 50 BDAA C[C@@H](SCCc1ccccn1)C(=O)O 271009 KGXMQKHBWDSVNQ-MRVPVSSYSA-N 211.286 1.830 0 50 BDAA COc1cc(OC)cc(-c2nnc(N)s2)c1 2582671 WRRNOBVWBNAGMH-UHFFFAOYSA-N 237.284 1.805 0 50 BDAA CN(C)c1ncccc1-c1cnc2cnccn12 2356166426 XEXHUGVOZRNBPU-UHFFFAOYSA-N 239.282 1.857 0 50 BDAA Cc1cccc(NC(=O)CSc2cn[nH]n2)c1 4386592 ILELQLVUYIQMJH-UHFFFAOYSA-N 248.311 1.844 0 50 BDAA O=C(O)Cn1nc(-c2ccc(F)cc2)ccc1=O 4542272 MWWPTWKMWCATES-UHFFFAOYSA-N 248.213 1.134 0 50 BDAA O=S(=O)(O)Cc1noc2ccccc12 22049801 BNWNQJBNOQDMHB-UHFFFAOYSA-N 213.214 1.216 0 50 BDAA in-vitro Cn1cc(CCNC(=O)CC2=CCCCC2)cn1 20449344 JAHWOSVXNYPBLN-UHFFFAOYSA-N 247.342 1.969 0 50 BDAA O=C(OCc1ccccc1)[C@H]1C[C@@]1(F)C(=O)O 110916162 BMOCFAXVYKDLGW-SKDRFNHKSA-N 238.214 1.543 0 50 BDAA C[C@]1(NC(=O)c2ncccc2O)CCCOC1 230949873 VTABVJNGFOABEU-LBPRGKRZSA-N 236.271 1.086 0 50 BDAA COc1cc(Cl)c([C@H](N)C(=O)O)cc1OC 217731882 CGPGOBUNLVTOJE-VIFPVBQESA-N 245.662 1.442 0 50 BDAA CCn1cc(CCN2C(=O)[C@H](C)[C@@H](C)C2=O)cn1 331247746 VVHCVIISAJMVSE-NXEZZACHSA-N 249.314 1.087 0 50 BDAA CC1(O)CC(C(=O)N2CCC[C@H]2CF)C1 336294771 HRSLEMDCHLQSTN-YUCVTWSNSA-N 215.268 1.108 0 50 BDAA CC(C)(C)OC(=O)N1CCN(CC2CC2)CC1 44605692 WDDPLSXJAIFLJZ-UHFFFAOYSA-N 240.347 1.949 0 50 BDAA CCO[C@@H]1COCC[C@H]1NC(=O)c1ccoc1 223414483 VCUOYPHKMUPVMA-GHMZBOCLSA-N 239.271 1.203 0 50 BDAA COc1ccc2cc(S(N)(=O)=O)ccc2c1 40538344 FMZMBZYDYWZGKA-UHFFFAOYSA-N 237.280 1.496 0 50 BDAA C1C[C@@]23CO[C@@]45CCC16CC[C@@](CO2)(OC4)C635 43762221 VKXGAYYYEJFWKR-XCONPDAUSA-N 234.295 1.648 0 50 BDAA CNCCN(C)C(=O)c1cscc1C 86815131 KATSFGOXQODBHK-UHFFFAOYSA-N 212.318 1.348 0 50 BDAA CO[C@@H]1CC[C@H](C(=O)N2CC(OC(F)F)C2)C1 613765872 LQXKFUYVUAPTJN-JGVFFNPUSA-N 249.257 1.252 0 50 BDAA COC(=O)c1c(F)ccc(N)c1Br 221108026 BEGPPSBHXZMUGJ-UHFFFAOYSA-N 248.051 1.957 0 50 BDAA CCCc1cc(-c2nc([C@H]3CCOC3)no2)[nH]n1 96180191 VLINFVXZTWXQPF-QMMMGPOBSA-N 248.286 1.916 0 50 BDAA O=C(O)c1ncc(-c2ccncc2)cn1 143099077 MFAPFGLAJPBAQH-UHFFFAOYSA-N 201.185 1.237 0 50 BDAA C[C@@H](c1ccc(F)cc1)N1CCC[C@H](O)C1=O 148476421 IFGZRWAEKGVSCT-CABZTGNLSA-N 237.274 1.870 0 50 BDAA COC(=O)c1c(Cl)ccc(O)c1C=O 238324379 ZUUJIDUPNJFHOH-UHFFFAOYSA-N 214.604 1.645 0 50 BDAA C1C[C@]23CO[C@]45CC[C@@]16CC[C@@](CO2)(OC4)[C@@]635 257358625 VKXGAYYYEJFWKR-ODXJTPSBSA-N 234.295 1.648 0 50 BDAA COC(=O)Cc1c(F)cc(F)cc1OC 259863515 AUYVBMJHVWEFRF-UHFFFAOYSA-N 216.183 1.689 0 50 BDAA Cc1noc([C@H](C)NC(=O)c2ccncc2C)n1 471790323 RVUAZDDOXJLASO-QMMMGPOBSA-N 246.270 1.572 0 50 BDAA COCCC(=O)N1CCCSC1=S 725376441 WYYZGASOKPCTOL-UHFFFAOYSA-N 219.331 1.273 0 50 BDAA COC(=O)c1cccc2c(C=O)ccnc12 584880042 PVSREZRTSGTDRM-UHFFFAOYSA-N 215.208 1.834 0 50 BDAA CC(C)(C)OC(=O)Nc1ccc(C(=O)O)nn1 42684440 OHXXYXPEHSXQOR-UHFFFAOYSA-N 239.231 1.522 0 50 BDAA in-vitro O=C1CC[C@H]2C[C@H]1C(=O)N2Cc1ccccc1 685944039 ANSDLZGDPHGOBV-NWDGAFQWSA-N 229.279 1.767 0 50 BDAA C[C@@H]1CCC[C@H]2CCCN(CC(N)=O)[C@H]21 685945196 GNVFJLRIGNOVOF-SCVCMEIPSA-N 210.321 1.372 0 50 BDAA CCCc1noc([C@H]2CCN(C(C)=O)C2)n1 408225274 IZUFHEHKLHZONY-VIFPVBQESA-N 223.276 1.358 0 50 BDAA C=CC(=O)NC1CC2(COC(C)(C)C2)C1 899225870 FSBIXIMPBAJSBI-UHFFFAOYSA-N 209.289 1.636 0 50 BDAA CCc1ccc(CN(C)CC(=O)O)nc1 67847787 LOABVSKCQRHGDG-UHFFFAOYSA-N 208.261 1.160 0 50 BDAA CN1CCN=C1N[C@@H]1C[C@H]2[C@@H](C1)C2(C)C 1776004598 UTBQBUWPONEMJK-ILWJIGKKSA-N 207.321 1.312 0 50 BDAA COc1ccccc1CC(=O)NC[C@@H]1CCCO1 434528 HKLYRDHFRWAMNY-LBPRGKRZSA-N 249.310 1.533 0 50 BDAA Nc1cc(C(=O)O)ccc1N1CCCCC1 319715 DFGNBCGBUAHIPC-UHFFFAOYSA-N 220.272 1.957 0 50 BDAA in-vitro Cc1c(C(=O)O)cnc2nc3ccccc3n12 2509195 SPUWGRXKFQCJJW-UHFFFAOYSA-N 227.223 1.889 0 50 BDAA in-vitro O=C(NC[C@@H]1C[C@@H]1C(=O)O)c1cccs1 715365704 WTCQQCCKNFEHMK-BQBZGAKWSA-N 225.269 1.199 0 50 BDAA COC(=O)CN1CCOC[C@@]1(C)c1ccccc1 328596243 YQUJYFYEJRZUQO-AWEZNQCLSA-N 249.310 1.407 0 50 BDAA C[C@@H](Cc1ccsc1)N(C)CC(=O)O 225454282 QOPRHCRQAMRNSD-QMMMGPOBSA-N 213.302 1.696 0 50 BDAA CCNc1nnc2ccc(Br)cn12 15021604 YZEOXYRILIORTM-UHFFFAOYSA-N 241.092 1.924 0 50 BDAA in-vitro NC(=O)[C@H]1CCN(c2c(F)cncc2Cl)C1 1875286547 XZACOVTXTFVEMH-LURJTMIESA-N 243.669 1.186 0 50 BDAA O=c1[nH]cnc2c1cnn2-c1ccccc1 18102616 GDZQGHGCKKWNAC-UHFFFAOYSA-N 212.212 1.109 0 50 BDAA in-vitro COc1cnc(NC(=O)C2CCC2)cn1 252499345 RZBUFXONTNEVRU-UHFFFAOYSA-N 207.233 1.224 0 50 BDAA O=C(O)c1ccc(Cn2cccn2)cc1 4384463 ZHQQRHUITAFMTC-UHFFFAOYSA-N 202.213 1.630 0 50 BDAA in-vitro CSc1ccc(C(=O)NCC(C)(C)N)o1 237435983 VWRAYYVXYIKLMB-UHFFFAOYSA-N 228.317 1.469 0 50 BDAA CC(C)(C)OC(=O)N[C@@H]1CC=CC[C@H]1C(=O)O 32098929 FEPYBSDCOQXJAI-RKDXNWHRSA-N 241.287 1.931 0 50 BDAA in-vitro C=CC(=O)N(C)Cc1ccc(C(=O)OC)cn1 1875377574 HOLLXZMLYRNTGI-UHFFFAOYSA-N 234.255 1.013 0 50 BDAA C[C@H]1CN(C)C(N2CCC3(CCC3)C2)=N1 1776004320 QPDVROJMHOWSLT-JTQLQIEISA-N 207.321 1.552 0 50 BDAA C=CC(=O)N1CC[C@@H](CO)[C@@H](c2ccccc2)C1 1776004922 RWHDYPJFXLWYFM-UONOGXRCSA-N 245.322 1.797 0 50 BDAA CNC(=O)Cc1noc([C@H]2C[C@H]3CC[C@H]2C3)n1 110682147 AMOQGYPDOGRBPC-CIUDSAMLSA-N 235.287 1.262 0 50 BDAA Cc1cnc(N[C@@H]2C[C@@H](O)C23CCOCC3)nc1 896718822 AAZSKORFWVXXEY-GHMZBOCLSA-N 249.314 1.127 0 50 BDAA Cc1cc(C)nc(-n2ncc3c2CCCC3=O)n1 2351349 HUVGXLMPLOUAAE-UHFFFAOYSA-N 242.282 1.798 0 50 BDAA Cc1ccccc1N1CC[C@H](C(=O)O)C1=O 2520436 VAGVPHQLRWQBBN-VIFPVBQESA-N 219.240 1.433 0 50 BDAA CCCCNC(=O)Cn1nnc2ccccc21 6203777 HDIWGTSRTWNNHN-UHFFFAOYSA-N 232.287 1.348 0 50 BDAA COCc1nc2ccccc2n1CC(=O)O 7467003 NTTDZZIBJZGVJX-UHFFFAOYSA-N 220.228 1.267 0 50 BDAA O=C(O)c1ccc(-c2nccs2)cn1 118048289 WYXFCAVXHLKGLU-UHFFFAOYSA-N 206.226 1.903 0 50 BDAA Cn1cc(C(=O)O)c(=O)c2cc(F)ccc21 22236110 DKICYNJXAWAGQJ-UHFFFAOYSA-N 221.187 1.376 0 50 BDAA OCC1(CCOc2ccccc2)CCNCC1 67432555 GZCWNWBLSQNZPC-UHFFFAOYSA-N 235.327 1.818 0 50 BDAA Cc1nn(C)c(Cl)c1CNc1cnn(C)c1 135056847 QQWAHVBSQGHEFV-UHFFFAOYSA-N 239.710 1.728 0 50 BDAA CCN(C(=O)c1cnn(C(C)C)c1)[C@H](C)CO 67587596 NOKLXXCYUZXDLZ-SNVBAGLBSA-N 239.319 1.307 0 50 BDAA c1csc([C@H]2NCCc3[nH]cnc32)c1 4002722 FYUSKUJSMSAABJ-SNVBAGLBSA-N 205.286 1.706 0 50 BDAA Cc1ncsc1CCN(C)[C@H]1CCCNC1 67433172 FNBAWZOKICBZNA-NSHDSACASA-N 239.388 1.678 0 50 BDAA C[C@@H]1CCCN(C(=O)C[C@H]2CCCO2)[C@H]1CN 252216046 XSKJHARKBMIJML-UTUOFQBUSA-N 240.347 1.141 0 50 BDAA CCOC(=O)c1[nH]c2ccccc2c1CO 12336405 ZILCHYCJPHYDHP-UHFFFAOYSA-N 219.240 1.837 0 50 BDAA in-vitro C[C@@H]1CC/C(=C\C(=O)N2C[C@@H](C)N[C@H](C)C2)C1 328596528 ZZEARNNGQWSEDS-IGRGADLESA-N 236.359 1.942 0 50 BDAA CN(CCc1ccccc1)[C@H]1CCCNC1 71388679 PDMMSZNLOBDKBE-AWEZNQCLSA-N 218.344 1.913 0 50 BDAA CS[C@@H](C)Cc1nc([C@H]2CCOC2)no1 156219090 ROJWBCQGXLQFEE-YUMQZZPRSA-N 228.317 1.868 0 50 BDAA CC1(C)CO[C@H](c2ccccc2)CN1CC(=O)O 236645348 LKFAZHXPLXATGN-LBPRGKRZSA-N 249.310 1.923 0 50 BDAA CO[C@]1(C)OCc2c1[n+](=O)c1ccccc1n2O 135938707 MQXZQGUCLBQMHX-GFCCVEGCSA-N 249.246 1.142 0 50 BDAA O=C(Nc1cncc(F)c1)N1CCCCO1 282943720 AOSOKBPSQDZYDC-UHFFFAOYSA-N 225.223 1.780 0 50 BDAA CN(C)c1nsc(-c2cccc3ccnn23)n1 426490005 GWNJZDRNMGCRJP-UHFFFAOYSA-N 245.311 1.919 0 50 BDAA CN1CCCN(C[C@H]2C[C@H]3C=C[C@H]2C3)CC1 239328922 JVJGPSWDAZWMFQ-MELADBBJSA-N 220.360 1.836 0 50 BDAA CC[C@H]1CCN1C(=O)CCc1c[nH]cn1 293901993 FVJCSWPCTSIMQI-JTQLQIEISA-N 207.277 1.353 0 50 BDAA CC(C)(CN1CCC(F)(F)CC1)C(=O)O 259596177 VCVDAONUYWZJQL-UHFFFAOYSA-N 221.247 1.828 0 50 BDAA COC(=O)c1cc(C)c2nc(C)nn2c1 1772718048 IAVQECZUGDXRGK-UHFFFAOYSA-N 205.217 1.133 0 50 BDAA OCc1ncc(OCc2ccccc2)cn1 95616486 GYCWCWBUQRQAMS-UHFFFAOYSA-N 216.240 1.548 0 50 BDAA in-vitro Cc1nsc(C)c1Cn1nnnc1C 408518451 IRSDNYVDHADMLA-UHFFFAOYSA-N 209.278 1.103 0 50 BDAA COc1cccc(NC(C)=O)c1C(=O)O 169725142 SNXGSPZWYIUBID-UHFFFAOYSA-N 209.201 1.352 0 50 BDAA in-vitro Brc1cnc(-n2cccn2)nc1 38537677 XQBZYQWGCLJVAF-UHFFFAOYSA-N 225.049 1.425 0 50 BDAA in-vitro Cc1ccc(-c2nnc3n2CCOC3)s1 565231681 BTODKGNAYGJFKN-UHFFFAOYSA-N 221.285 1.845 0 50 BDAA CON(C)C1CCN(C(=O)OC(C)(C)C)CC1 675073239 HTXLZEZXRPOORJ-UHFFFAOYSA-N 244.335 1.879 0 50 BDAA C=CC(=O)N1CCc2c(cccc2NC(C)=O)C1 791330152 QWCBPAHJEZOCBO-UHFFFAOYSA-N 244.294 1.716 0 50 BDAA c1cnc(N[C@H]2CCC[C@H]2Cn2ccnn2)nc1 1616034002 GLJDTYFSIDYOOJ-QWRGUYRKSA-N 244.302 1.349 0 50 BDAA Cc1cccc(CN2CC3(CNC(=O)N3C)C2)c1 1857714171 UPTFSZUEVFMIFD-UHFFFAOYSA-N 245.326 1.204 0 50 BDAA O=C1NC(=O)/C(=C\c2cccc(F)c2)N1 72182 SEMFFEPZUXCWRI-VMPITWQZSA-N 206.176 1.006 0 50 BDAA Cc1cc(C[C@@H]2CN(CC3CCC3)C[C@H]2O)n[nH]1 1704301420 YMXDGYUGWQPGKW-TZMCWYRMSA-N 249.358 1.353 0 50 BDAA CSc1ncc(C(=O)O)c(NCC(C)C)n1 20385498 LKHAICSPPZRUHL-UHFFFAOYSA-N 241.316 1.965 0 50 BDAA in-vitro Cc1n[nH]c(SCc2ccccc2)nc1=O 18106133 IAVWZUPKJCZVRX-UHFFFAOYSA-N 233.296 1.766 0 50 BDAA CCN1CCN(C[C@@H]2CC=CCC2)CC1 19634014 UUBRHDXZUFIDGG-CYBMUJFWSA-N 208.349 1.980 0 50 BDAA COc1ccc(Cl)cc1CNCCN(C)C 19872334 CPPJLRGNEJKAPG-UHFFFAOYSA-N 242.750 2.000 0 50 BDAA C=CC(=O)N1CC2(CCC2)[C@@H]2COC[C@@H]21 863970812 UQJJGKQGMNXHNW-ZJUUUORDSA-N 207.273 1.200 0 50 BDAA Cn1nc(C=C2CCCCC2)n(C)c1=O 952878499 FONGZUHLMWHOFR-UHFFFAOYSA-N 207.277 1.466 0 50 BDAA C=CC(=O)N1CC[C@@H](c2cc(C)ccn2)C1 952884716 KOGVYWNZKNMPHA-LLVKDONJSA-N 216.284 1.892 0 50 BDAA CC[C@H](CNc1n[nH]c([C@H]2CCOC2)n1)OC 1776006449 PVJXSCKDPNTWJY-DTWKUNHWSA-N 240.307 1.146 0 50 BDAA O=C(NCc1ncccn1)Nc1nccs1 1189335533 KZWZOQWWXYJNRO-UHFFFAOYSA-N 235.272 1.255 0 50 BDAA C=CC(=O)N1CCC(c2cccnn2)CC1 2325899009 IVPVQERQATXRKU-UHFFFAOYSA-N 217.272 1.369 0 50 BDAA C[C@@H]1[C@@H](NC(=O)Cn2cncn2)CCC[C@H]1C 640952868 GEOCMOYINXASEF-VWYCJHECSA-N 236.319 1.219 0 50 BDAA CCOC(=O)c1nc(Br)c(C)[nH]1 143385627 QEJIHIQCNQSAQY-UHFFFAOYSA-N 233.065 1.657 0 50 BDAA Cn1nc(-c2ccnnc2)nc1C1CC1 2100482293 OOTPNYZYZBBNLI-UHFFFAOYSA-N 201.233 1.150 0 50 BDAA O=C(O)CNC(=O)c1ccc(Cl)cc1 38796 COYZIYOEXGRBHQ-UHFFFAOYSA-N 213.620 1.154 0 50 BDAA biogenic,in-vitro N=C(N)NC(=N)Nc1cccc(Cl)c1Cl 89377 VBICEVQOHHQRLY-UHFFFAOYSA-N 246.101 1.823 0 50 BDAA O=C(CCc1ccccc1)N1CCOCC1 493453 UYUYDGNUIQSIJW-UHFFFAOYSA-N 219.284 1.478 0 50 BDAA c1cc2c(cc1[C@H]1CCCN1)OCCO2 2534012 LSNPFVDQLTUQCE-SNVBAGLBSA-N 205.257 1.882 0 50 BDAA in-vitro CCCCC(=O)Nc1ccc2c(c1)C(=O)NC2=O 4263837 AGJQRADZAKYVCI-UHFFFAOYSA-N 246.266 1.699 0 50 BDAA CCc1nnc(NC(=O)c2ccccc2N)s1 4943317 WUAHPFFXALGJLG-UHFFFAOYSA-N 248.311 1.935 0 50 BDAA CSc1ccccc1C(=O)NCCO 6703103 CGLSLZFAIUJSIP-UHFFFAOYSA-N 211.286 1.131 0 50 BDAA Cc1ccc(C(=O)N2CCCC[C@H]2CCN)cn1 111364238 QUCQZCCVPWFYKL-ZDUSSCGKSA-N 247.342 1.734 0 50 BDAA COc1ccccc1CN[C@@H]1CCCNC(=O)C1 111824951 KCYUNMDQZGHGNP-GFCCVEGCSA-N 248.326 1.454 0 50 BDAA COc1ccc(-c2cncc(N(C)C)n2)cn1 67921100 XPEDPEZBXINPFE-UHFFFAOYSA-N 230.271 1.613 0 50 BDAA Cc1cc(-c2nc([C@H]3CCOC[C@@H]3C)no2)n[nH]1 350612551 UFOKRLOPYGQBPA-CBAPKCEASA-N 248.286 1.908 0 50 BDAA C[C@@H](CO)OC1CN(C(=O)OC(C)(C)C)C1 113048221 JIFJOYKQGYTRJR-QMMMGPOBSA-N 231.292 1.003 0 50 BDAA O=C(O)C[C@@H](C(=O)O)c1cccs1 22018389 VYDKFRVOLSJYBG-RXMQYKEDSA-N 200.215 1.391 0 50 BDAA CCOc1ccccc1NC(=O)/C=C\C(N)=O 33293416 NIYSMGBUVLHAMN-FPLPWBNLSA-N 234.255 1.065 0 50 BDAA COc1cccc(CCCNC(=O)[C@@H](C)N)c1 158185287 YIYAWNDTPZKRJG-SNVBAGLBSA-N 236.315 1.091 0 50 BDAA C[C@@H](NC(=O)C1(O)CCCC1)C(C)(F)F 334696685 OAAAXOSRGCBCNV-SSDOTTSWSA-N 221.247 1.451 0 50 BDAA CCOC(=O)CCN1CCCCCC1=O 36985686 DRDLVODRPFYVGH-UHFFFAOYSA-N 213.277 1.342 0 50 BDAA CCC(C)(C)NC(=O)Cc1nnc(C)o1 330518559 YGTZBNOAKBDTJB-UHFFFAOYSA-N 211.265 1.225 0 50 BDAA CO[C@@H](C(=O)Nc1cc(C)nn1C)C1CC1 331888157 LYSDYELVRDRAPQ-SNVBAGLBSA-N 223.276 1.092 0 50 BDAA O=C(N[C@@H]1CCCC[C@H]1F)c1ccncn1 335481875 WOQGNZYQAKRTNN-RKDXNWHRSA-N 223.251 1.487 0 50 BDAA c1cnc2c(OC[C@@H]3CNCCO3)cccc2c1 76688483 QJQBOMZGQNXIDZ-LBPRGKRZSA-N 244.294 1.602 0 50 BDAA CC(=O)Cn1nc(-c2ccc(F)cc2)ccc1=O 44920514 WZBYKGXNKZNMQX-UHFFFAOYSA-N 246.241 1.638 0 50 BDAA CC(C)(C)c1nn(CC(=O)C2CC2)c(=O)o1 132084211 JMJWJGVRQUXNIH-UHFFFAOYSA-N 224.260 1.113 0 50 BDAA C[C@]1(NCc2cccc(F)c2)CCOC1=O 289475759 HTNUFNOTBWQRPM-LBPRGKRZSA-N 223.247 1.621 0 50 BDAA C[C@H](O)C[C@H]1Cc2cccc(O)c2C(=O)O1 221085622 KMVYZEIWFKLMPP-CBAPKCEASA-N 222.240 1.245 0 50 BDAA C[C@H]1C[C@H](NC(=O)c2cc(F)c[nH]2)CCO1 294349642 BBBKIEIRVFFMKY-IONNQARKSA-N 226.251 1.451 0 50 BDAA O=C(NCc1nc2ccccc2o1)[C@@H]1CCOC1 552433081 QRHSBNWEMBNGRU-SECBINFHSA-N 246.266 1.481 0 50 BDAA CCOC(=O)c1cnn2c(C)cccc12 44831925 QJBRIZZPBNROSI-UHFFFAOYSA-N 204.229 1.819 0 50 BDAA in-vitro C=CC(=O)NCCc1cccc2c1OCCO2 1335287401 KNBXVLPGCIBGPZ-UHFFFAOYSA-N 233.267 1.303 0 50 BDAA COc1cc(N2C[C@H](C)[C@@](O)(C3CC3)C2)ncn1 1565510581 JJSIFUYWFPBOQY-TVQRCGJNSA-N 249.314 1.082 0 50 BDAA Cc1cc(Br)c2n[nH]c(=O)n2c1 95616396 MLCZFBJAGPGWML-UHFFFAOYSA-N 228.049 1.094 0 50 BDAA in-vitro CN1Cc2cc(Br)cnc2C1=O 96032035 BIAJIZVBOQVDTC-UHFFFAOYSA-N 227.061 1.430 0 50 BDAA in-vitro CCOC(=O)c1cn2ccnc(Cl)c2n1 168039445 YRMBJHBAWFNCHP-UHFFFAOYSA-N 225.635 1.559 0 50 BDAA CC[C@@H]1OCCC[C@@H]1C(=O)Nc1n[nH]c(C)n1 277526359 PYHGQBQUYAPGFB-IUCAKERBSA-N 238.291 1.257 0 50 BDAA N#Cc1ccccc1OS(=O)(=O)c1ccco1 188554728 AKMLSLJEERIUDN-UHFFFAOYSA-N 249.247 1.919 0 50 BDAA COc1cccc2c1CCN(C(=O)[C@H](C)O)CC2 192602156 SXWMTBDNHPOPSE-JTQLQIEISA-N 249.310 1.003 0 50 BDAA NCC1(c2ccc(F)cc2)CCOCC1 6677807 RJNKDRCJNIVDII-UHFFFAOYSA-N 209.264 1.833 0 50 BDAA in-vitro CCNC(=O)c1ccc(C(=O)OC)cc1 10454432 ASHWSUMVNMIPEZ-UHFFFAOYSA-N 207.229 1.223 0 50 BDAA in-vitro [O-][n+]1cc(O)c(Br)c2ccccc21 15686568 XKMHDLGBYLBFSV-UHFFFAOYSA-N 240.056 1.941 0 50 BDAA COc1cc(=O)n(-c2ccccc2)cc1C(=O)O 169725137 FOBKFHIFLAAMFV-UHFFFAOYSA-N 245.234 1.544 0 50 BDAA COc1ccc(C(N)=O)cc1-c1cncc(O)c1 1857715073 ZZSAUAPBDMBTDJ-UHFFFAOYSA-N 244.250 1.562 0 50 BDAA O=C(O)CCC(=O)N1CCc2ccccc21 143134 SWNRXQYQTQVWKA-UHFFFAOYSA-N 219.240 1.441 0 50 BDAA biogenic,in-vitro COC(=O)c1cc(Br)cnc1OC 12336792 OLQOVEOEHQDKSC-UHFFFAOYSA-N 246.060 1.639 0 50 BDAA in-vitro Cc1cc2c(NCC(F)(F)CN)nccn2n1 162676757 FZOZDQHYMANXAG-UHFFFAOYSA-N 241.245 1.044 0 50 BDAA O=C(CCc1ccon1)N[C@]12CCC[C@H]1NCC2 1263335492 GPTGRRFSVHBQDK-YPMHNXCESA-N 249.314 1.008 0 50 BDAA FC1(F)CN(Cc2cnc[nH]2)CC1(F)F 334794894 TUTACDLMKWDALV-UHFFFAOYSA-N 223.173 1.496 0 50 BDAA CN(CCC(=O)O)C(=O)c1cccc2[nH]ncc12 262926293 WIBUBTDXUCPCBE-UHFFFAOYSA-N 247.254 1.110 0 50 BDAA COc1ccnc(NCc2nn(C)cc2C)n1 723525279 XOBJKYTVENUHRH-UHFFFAOYSA-N 233.275 1.139 0 50 BDAA Cc1cnn(CC(=O)Nc2c[nH]nc2C2CC2)c1 2325762154 DTBJYJMMPNDULA-UHFFFAOYSA-N 245.286 1.431 0 50 BDAA C[C@@H]1CN2CCC[C@@H]2CN1C(=O)c1cccnc1 113223479 ACGNAWJAGXLOBZ-DGCLKSJQSA-N 245.326 1.390 0 50 BDAA CCCc1c(O)nc2ccccn2c1=O 163497 WBQSWXOYAJNINZ-UHFFFAOYSA-N 204.229 1.353 0 50 BDAA CCOC(=O)[C@@]1(CCC(C)C)CCOC1=O 410016 VQBFPRBRKDWJIN-GFCCVEGCSA-N 228.288 1.919 0 50 BDAA CC(=O)Nc1ccc(C)c(NC(C)=O)c1 863692 XAHUNQAOCGDSBW-UHFFFAOYSA-N 206.245 1.912 0 50 BDAA Nc1nc(Cl)ncc1Br 4198794 QOWALNIZDHZTSM-UHFFFAOYSA-N 208.446 1.475 0 50 BDAA in-vitro C=CC(=O)N1CC[C@@H](OCc2ccccc2)C1 306972649 KZUCTVFJVRVMNP-CYBMUJFWSA-N 231.295 1.990 0 50 BDAA CCc1cc(N2CC[C@@H](C)[C@@H]2C(=O)O)ncn1 226881879 LWYXWZYDODSFLG-LDYMZIIASA-N 235.287 1.338 0 50 BDAA CCO[C@H]1COC[C@@H]1NC1Cc2ccccc2C1 65382008 DBAUISPYOQRELY-GJZGRUSLSA-N 247.338 1.547 0 50 BDAA COC(=O)[C@@]1(C)CCCN1C(=O)OC(C)(C)C 66324402 KXFNLDIOHLDSJA-GFCCVEGCSA-N 243.303 1.949 0 50 BDAA CCCOc1ccccc1N1C(=O)C=CC1=O 2896034 JVESLLWRVUDBRU-UHFFFAOYSA-N 231.251 1.905 0 50 BDAA biogenic,in-vitro COC(=O)c1cnc(SC)nc1C1CC1 38537223 AHCQLIHOJARIKX-UHFFFAOYSA-N 224.285 1.863 0 50 BDAA in-vitro Cc1nsc(N2CC(CC(F)F)C2)n1 335592868 ZZHUVVQERXTQEM-UHFFFAOYSA-N 219.260 1.938 0 50 BDAA CCc1cc(N2CC(N(C)C)C2)nc(C)n1 241657616 PXTNLKRMCFKVTJ-UHFFFAOYSA-N 220.320 1.098 0 50 BDAA OCCN1CCOC[C@@H]1c1ccc(F)cc1 336294690 TXHQLPLKWBKHOG-GFCCVEGCSA-N 225.263 1.191 0 50 BDAA CC(C)Nc1ccc2c(=O)[nH]nc(O)c2c1 34928954 XSPKXSWVASUVIG-UHFFFAOYSA-N 219.244 1.449 0 50 BDAA CO[C@@H](C)C(=O)N1Cc2cccc(F)c2C1 335137157 ZLXAKLAYYYLRQQ-QMMMGPOBSA-N 223.247 1.703 0 50 BDAA O=C(O)c1ncc(-c2ccc(O)cc2)cn1 221664294 LHTSAXYECFDOKU-UHFFFAOYSA-N 216.196 1.547 0 50 BDAA C[C@H](NC(=O)CC(C)(C)C)c1nnc(N)s1 222421213 BHMFBYSCUAIIEE-LURJTMIESA-N 242.348 1.734 0 50 BDAA CN1CCN2c3c(cccc31)[C@@H]1CNCC[C@@H]12 140846041 QLGUCSLWLPCOTR-RYUDHWBXSA-N 229.327 1.402 0 50 BDAA Cc1cc(O)cc(C)c1S(=O)(=O)NC1CC1 230556486 UTCFAFGWMOVHSH-UHFFFAOYSA-N 241.312 1.450 0 50 BDAA C[C@]1(O)[C@@H]2COC[C@H]2CC[C@H]1N1CCCCC1 239310240 IGEZJEREOXOJJR-SYQHCUMBSA-N 239.359 1.648 0 50 BDAA Cc1c[nH]c(CN2CCC[C@H]2c2n[nH]c(C)n2)n1 97813734 UAXMVJYFHNYBMX-JTQLQIEISA-N 246.318 1.482 0 50 BDAA O=S(=O)(O)[C@@H](O)CC1CCCCC1 95221320 ONCMDYSUWMKBEM-MRVPVSSYSA-N 208.279 1.163 0 50 BDAA C=CC(=O)N(CC)[C@H]1CCOC(C)(C)C1 1335866636 IYGCAVZAELIDDI-JTQLQIEISA-N 211.305 1.979 0 50 BDAA O=Cc1c[nH]c2ncc(Br)nc12 91691038 KTQCGYNMGWTOHT-UHFFFAOYSA-N 226.033 1.533 0 50 BDAA in-vitro COC(=O)c1c(Cl)nnc(Cl)c1C 95630174 PYKFCNHSDFTGQE-UHFFFAOYSA-N 221.043 1.878 0 50 BDAA in-vitro CC[C@@H]1CC[C@@H](C(=O)Nc2cnns2)O1 276453868 CAHYJFGEBXSGKB-RQJHMYQMSA-N 227.289 1.434 0 50 BDAA CCc1nc(CN2[C@H]3CC[C@@H]2C[C@H](O)C3)no1 1506407580 SUMBLNJARWGEDG-MYJAWHEDSA-N 237.303 1.120 0 50 BDAA C[C@H](NC(=O)Cc1cccs1)c1cnc[nH]1 1857686490 YUXAVCIOYUMYBN-QMMMGPOBSA-N 235.312 1.891 0 50 BDAA Fc1cccnc1I 1443090 ZDGZTSMMMPDJLS-UHFFFAOYSA-N 222.988 1.825 0 50 BDAA in-vitro Cc1c(C(=O)O)c(=O)oc2ccccc12 21085113 PZHSARNBSOWZHY-UHFFFAOYSA-N 204.181 1.800 0 50 BDAA biogenic,in-vitro COC(=O)c1c[nH]c2ccc(OC)cc12 35323030 ODBFYEWPUQVAKY-UHFFFAOYSA-N 205.213 1.963 0 50 BDAA in-vitro COc1ccc(-c2cnc3nonc3n2)cc1F 1848444100 JWQPCOAYFVJOMT-UHFFFAOYSA-N 246.201 1.828 0 50 BDAA COc1c[nH]c(CN2CCCCC2)cc1=O 11919864 HQCOICMNKVRAMU-UHFFFAOYSA-N 222.288 1.369 0 50 BDAA O=C(O)c1cc(I)ccn1 333016 CEYJTEYGGAWURJ-UHFFFAOYSA-N 249.007 1.384 0 50 BDAA in-vitro O=Cc1cccn1-c1ccc(C(=O)O)cc1 810043 GUXYMXAQOPCVLS-UHFFFAOYSA-N 215.208 1.988 0 50 BDAA in-vitro Cc1ccccc1C(=O)NCCC(=O)O 4218413 VIRTZKQVLFLGGK-UHFFFAOYSA-N 207.229 1.200 0 50 BDAA in-vitro COc1cccc2c1CC[C@]2(N)C(=O)NC(C)C 911884043 OZEVUUZVTSFMHA-CQSZACIVSA-N 248.326 1.320 0 50 BDAA CCOCCCC(=O)NCc1cncc(F)c1 1154652731 KBFZKOYZBLMKEH-UHFFFAOYSA-N 240.278 1.654 0 50 BDAA Cc1nc(C)c(C(=O)N=c2cc3n([nH]2)CCC3)o1 1875274757 YEVKQUAUBGVPHH-UHFFFAOYSA-N 246.270 1.108 0 50 BDAA C=CC(=O)N[C@H](C)c1nc(-c2cccs2)n[nH]1 1776003479 RSYDFYXEPADKMO-SSDOTTSWSA-N 248.311 1.896 0 50 BDAA C=CC(=O)NCc1noc(-c2ccco2)n1 1776007274 MQXVRPOURPVSGI-UHFFFAOYSA-N 219.200 1.132 0 50 BDAA Cc1nc[nH]c1CN(Cc1nccn1C)C1CC1 67981628 PIHDDPGRMBSSMC-UHFFFAOYSA-N 245.330 1.616 0 50 BDAA Cc1ccc(C(=O)N2CCC[C@@H](O)CC2)c(C)n1 335945796 BFKWZEGWIZZQNL-GFCCVEGCSA-N 248.326 1.685 0 50 BDAA CNCC(=O)Nc1cc(F)ccc1Cl 226308838 UVGZDRMLSYAUBE-UHFFFAOYSA-N 216.643 1.637 0 50 BDAA CCC1=NN(C=O)[C@](O)(c2ccccc2)C1 207746 IRJAMZSJCOJQAE-GFCCVEGCSA-N 218.256 1.460 0 50 BDAA COc1ccc(OC)c(CCC(=O)O)c1 94295 JENQUCZZZGYHRW-UHFFFAOYSA-N 210.229 1.721 0 50 BDAA biogenic O=C(O)CNC(=O)c1ccc(Cl)cc1Cl 144804 NSEWCAZRGRZTHU-UHFFFAOYSA-N 248.065 1.808 0 50 BDAA Oc1ccc(CN2CCSCC2)cc1 199869 DVCIOJFACJXFDA-UHFFFAOYSA-N 209.314 1.941 0 50 BDAA Cc1ccc2nc(-c3nonc3N)[nH]c2c1 311063 PAMMUBFLEAQXAD-UHFFFAOYSA-N 215.216 1.504 0 50 BDAA O=C(COc1ccccc1Cl)NC1CC1 620591 JPZVLVZGSLLZMH-UHFFFAOYSA-N 225.675 1.997 0 50 BDAA CCc1ccc(C(=O)NCc2cnn(C)c2)s1 1056028 IMEUOMKMOTYOQB-UHFFFAOYSA-N 249.339 1.974 0 50 BDAA Cc1csc(NC(=O)c2cnccn2)n1 1507355 AKHIEAVJDMFXPW-UHFFFAOYSA-N 220.257 1.494 0 50 BDAA Cc1ccc(-n2cc(CNCCO)cn2)cc1 2025622 WSDCAUHPOMQWGR-UHFFFAOYSA-N 231.299 1.263 0 50 BDAA Cc1ccc(C)c(-c2nc(=O)n(C)[nH]2)c1 2356137378 LKQMZCISCQVNIT-UHFFFAOYSA-N 203.245 1.392 0 50 BDAA CCn1cc(Br)c(C(C)=O)n1 2536688 NIHSNRPCAWRVHZ-UHFFFAOYSA-N 217.066 1.868 0 50 BDAA CCCCCOC(=O)N[C@@H]1CCS(=O)(=O)C1 4006738 VMUXVQCCDQRUOI-SECBINFHSA-N 249.332 1.090 0 50 BDAA O=c1c(Cl)c(O)cnn1Cc1ccccc1 6557639 UFGZPCUUXYWPKF-UHFFFAOYSA-N 236.658 1.651 0 50 BDAA CCN(C(=O)[C@@H]1CC[C@@H](C)O1)[C@@H](C)COC 222106320 HBCSGJYUGZLKLI-AXFHLTTASA-N 229.320 1.437 0 50 BDAA O=C1CN(Cc2c(F)cccc2Cl)CCN1 57450378 WWCUOPCCTMNXRC-UHFFFAOYSA-N 242.681 1.411 0 50 BDAA C[C@H]1CCC[C@H]1NC(=O)N1C[C@@H](C)O[C@H](C)C1 110428781 YPOIGPYCGQRJKZ-IRCOFANPSA-N 240.347 1.994 0 50 BDAA C[C@](NC(=O)[C@@H]1[C@H]2CCC[C@H]21)(C(=O)O)C1CC1 251537051 KQIIUROGHFEGSD-KEPMVKOISA-N 237.299 1.402 0 50 BDAA O=C(Cc1ccon1)NCC1(C2CC2)CC1 119151005 KVYDZUPLQYOTDR-UHFFFAOYSA-N 220.272 1.524 0 50 BDAA CCCCCn1cnc2cnccc2c1=O 126410033 SFJOZODXFUJMKZ-UHFFFAOYSA-N 217.272 1.982 0 50 BDAA O[C@@H](Cc1cnccn1)C(Cl)(Cl)Cl 34276044 GMPLSQQLBNJRAR-LURJTMIESA-N 241.505 1.750 0 50 BDAA Cc1cccnc1CN1CCO[C@@H](CF)C1 334827643 HCWAKJLVAMZAHF-NSHDSACASA-N 224.279 1.560 0 50 BDAA O=C1C[C@@H](C(=O)O)C[C@H](C(F)(F)F)C1 225754885 SEXJGZPRVAVSIY-WHFBIAKZSA-N 210.151 1.619 0 50 BDAA O=C(O)c1ccc(-c2ccncc2)cn1 47214443 ZQYIXAFWELUXOO-UHFFFAOYSA-N 200.197 1.842 0 50 BDAA Cc1ccc2[nH]cc(-c3n[nH]c(CO)n3)c2c1 426407465 CADYHASUQBUKCB-UHFFFAOYSA-N 228.255 1.754 0 50 BDAA COC(=O)CCN1Cc2ccccc2O[C@@H](C)C1 292289831 CHWQXJFTBLLGCO-NSHDSACASA-N 249.310 1.833 0 50 BDAA O=C(O)c1cc(O)ncc1C(F)(F)F 238657548 JUEVZGGDASZMMN-UHFFFAOYSA-N 207.107 1.504 0 50 BDAA O=C(Cc1cccc(Cl)c1)Nn1cnnc1 180721889 QDRSUGMUSIASSU-UHFFFAOYSA-N 236.662 1.244 0 50 BDAA O[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1[C@]1(O)C[C@H]2C=C[C@H]1C2 257358090 RNNSANMXTHYXNA-YOOCBKBXSA-N 218.296 1.497 0 50 BDAA CCN1CCC[C@H](CNC)[C@H]1c1cnn(C)c1 250216209 DFUPEVKUTOENMN-YPMHNXCESA-N 236.363 1.413 0 50 BDAA CC(C)(C)OC(=O)NC[C@@H]1OCC[C@H]1C(=O)O 299805657 ZRKOZYSIEWQQQS-SFYZADRCSA-N 245.275 1.001 0 50 BDAA c1cc(N2CC(n3cccn3)C2)c2nonc2c1 585139215 ZEVKQLGOEISGGP-UHFFFAOYSA-N 241.254 1.481 0 50 BDAA CCOC(=O)N1CCC([C@H](C)C(=O)O)CC1 685951480 KZSKNDRJHOFDOK-QMMMGPOBSA-N 229.276 1.576 0 50 BDAA CC(C)(C)OC(=O)N1CC2(CC(C(=O)O)C2)C1 72194317 SZAAHQWPPBNUQR-UHFFFAOYSA-N 241.287 1.718 0 50 BDAA in-vitro COC(=O)c1cc(N)c(N)c(Br)c1 64034000 FJUXWCBISHILFS-UHFFFAOYSA-N 245.076 1.400 0 50 BDAA in-vitro CCc1nc(-c2cc(CC(C)C)nc(N)n2)n[nH]1 952873934 RLKDMVNOTVFBHV-UHFFFAOYSA-N 246.318 1.605 0 50 BDAA Cc1cnc(NN)c(Br)c1 75759762 RCYBQALBHFMWID-UHFFFAOYSA-N 202.055 1.438 0 50 BDAA in-vitro O=C(O)[C@H]1CCCN1C(=O)C=C(C1CC1)C1CC1 269119594 QWBPDPMUQICTBN-GFCCVEGCSA-N 249.310 1.808 0 50 BDAA COC(=O)Cc1noc2cc(O)ccc12 96025023 KNXFCPRDRVBCIA-UHFFFAOYSA-N 207.185 1.249 0 50 BDAA in-vitro Cn1cc(NC(=O)c2cccc(F)c2)nn1 169802329 JHZDROOSLJULAV-UHFFFAOYSA-N 220.207 1.207 0 50 BDAA O=C(O)c1cccc(-c2cncc3ncnn23)c1 719213902 JEQDUFMTDCKECH-UHFFFAOYSA-N 240.222 1.490 0 50 BDAA C[C@H]1NC(=O)N(Cc2cccc(O)c2)C(=O)[C@@H]1C 1615549231 QDSIJWXQMJEAAG-RKDXNWHRSA-N 248.282 1.469 0 50 BDAA Cc1cc(C(=O)N[C@H](C)c2csnn2)cnn1 1120746498 UGGGUDVLCIRSAS-SSDOTTSWSA-N 249.299 1.128 0 50 BDAA CC(C)(C)OC(=O)NC1(CO)CCCC1 1436230 KORMKULLVQEUDG-UHFFFAOYSA-N 215.293 1.816 0 50 BDAA in-vitro CN(CCC(=O)O)C(=O)c1cscc1Cl 711267251 XHKCWXJUNQAGAZ-UHFFFAOYSA-N 247.703 1.948 0 50 BDAA Brc1n[nH]nc1Br 4771904 GUQUYKTWVBJKFL-UHFFFAOYSA-N 226.859 1.330 0 50 BDAA in-vitro CN1CCC[C@H](C(=O)c2ccncc2)C1=O 6658268 CTTORJWIIBULRF-SNVBAGLBSA-N 218.256 1.133 0 50 BDAA in-vitro CSCCCCNC(=O)[C@@H]1CCC[C@@H](N)C1 158410910 OHSLLOJTRULSBC-GHMZBOCLSA-N 244.404 1.763 0 50 BDAA CC(C)Oc1ccc(NNS(=O)(=O)O)cc1 5481887 FUISBYWGSBQQPE-UHFFFAOYSA-N 246.288 1.193 0 50 BDAA C[Sn](C)(C)c1ccncc1 169794889 YCBWXJZXFUKDPU-UHFFFAOYSA-N 241.910 1.627 0 50 BDAA CCn1nc(C)nc1-c1ccn2nccc2c1 1857679868 YMHMKKYQUUHTGX-UHFFFAOYSA-N 227.271 1.921 0 50 BDAA O=c1ccc(-c2ccccc2)cn1CCO 1875349902 RYCAHHRVPUHRHO-UHFFFAOYSA-N 215.252 1.508 0 50 BDAA COc1cnc([C@@H](C)O)c2cc(C)nc(O)c12 1875316066 SPZLIAXTMUNKSL-SSDOTTSWSA-N 234.255 1.706 0 50 BDAA C=CC(=O)N[C@H](CC)c1cccc(OC)n1 1875375941 KCTLPEZEYHXJFS-SECBINFHSA-N 220.272 1.844 0 50 BDAA CO[C@@H]1C[C@@]2(C(=O)N[C@@H]3C[C@H]3c3ccco3)C[C@@H]12 1875395242 SPASAMOBZIQKKN-VBZNALHCSA-N 247.294 1.677 0 50 BDAA C=CC(=O)N(CC(F)F)C[C@@H]1CCC=CO1 1875365857 CFJSYYNUHZEAJN-VIFPVBQESA-N 231.242 1.959 0 50 BDAA C=CC(=O)N[C@@H]1CCN(C(=O)c2ccccc2)C1 1875366412 HSFXVGVTJRAEAZ-GFCCVEGCSA-N 244.294 1.203 0 50 BDAA CC(C)(C)OC(=O)N[C@@H]1CC[C@]12C[C@H]2C(=O)O 1775955747 FJBAWEKTWJZKEW-JOAULVNJSA-N 241.287 1.764 0 50 BDAA C=CC(=O)N1C[C@](C)(CO)Cc2ccccc21 1776005070 ZTHMLFLAZQSAGT-CQSZACIVSA-N 231.295 1.760 0 50 BDAA O=C(O)[C@H]1CCCCN1C(=O)[C@H]1C[C@@H]1C1CC1 128594834 KLWLTLSVYMVIRW-OUAUKWLOSA-N 237.299 1.498 0 50 BDAA Cc1cscc1NC(=O)[C@H]1CCC(=O)N1 269648787 ZQGAOTAMVPVEDB-SSDOTTSWSA-N 224.285 1.274 0 50 BDAA CC(C)N(Cc1cnn(C)c1)C(=O)c1ncc[nH]1 67675195 YGBAYVQRNFBYTP-UHFFFAOYSA-N 247.302 1.194 0 50 BDAA C[C@@H]1CCCCN1C(=O)[C@@H](N)CC(F)F 308844870 OWELMBPGDZNTPM-SFYZADRCSA-N 220.263 1.370 0 50 BDAA CCn1cncc1CN(C)CCN1CCCC1 418066000 KXAPTOQAYZGLDR-UHFFFAOYSA-N 236.363 1.431 0 50 BDAA C[C@]1(C(=O)NCC2(N)CCC2)CC1(F)F 334585345 QSQWDPIKKDGPFD-MRVPVSSYSA-N 218.247 1.029 0 50 BDAA Cc1nn(C)cc1[C@@H](C)N[C@@H](C)c1nccn1C 341699273 YIRPHXHNAMUKJK-KOLCDFICSA-N 247.346 1.874 0 50 BDAA O=C(NC1COC1)c1cnc2c(F)cccc2c1 2325772293 RNVUBCYZDAXHMR-UHFFFAOYSA-N 246.241 1.503 0 50 BDAA OC[C@H]1CCCN(Cc2ccncc2)C1 216921 YAURVGQXKNCTQG-LBPRGKRZSA-N 206.289 1.286 0 50 BDAA CC(C)CNc1c(Cl)cnn(C)c1=O 271593 ZKECLVFMUGLFKC-UHFFFAOYSA-N 215.684 1.502 0 50 BDAA CCOc1ccc(Cc2cnc(N)nc2N)cc1 289771 BEACRNXDXGMHKJ-UHFFFAOYSA-N 244.298 1.631 0 50 BDAA biogenic CC(=O)N[C@H](CSc1ccccc1)C(=O)O 1758407 CICOZWHZVMOPJS-SNVBAGLBSA-N 239.296 1.368 0 50 BDAA endogenous,in-man CCOC(=O)C(F)(F)C(F)(F)C(=O)OCC 1847477 BLZSSBPZHBFNBN-UHFFFAOYSA-N 246.156 1.383 0 50 BDAA CCOC(=O)c1ccnc(C(=O)OCC)c1 2517191 MUUDQLHCIAOWPR-UHFFFAOYSA-N 223.228 1.435 0 50 BDAA in-vitro Cc1cccc(OC[C@H]2CNC(=O)O2)c1 6217328 SMIBUWOERMXWTE-SNVBAGLBSA-N 207.229 1.482 0 50 BDAA Cc1ccc(/C=C2/C(=O)N=C(N)N2C)s1 6556915 UUMOBMXTNIALJL-YVMONPNESA-N 221.285 1.184 0 50 BDAA CCOC(=O)c1c(O)c2ccccc2oc1=O 100053040 RAGGBDBRGYOOED-UHFFFAOYSA-N 234.207 1.675 0 50 BDAA biogenic CNS(=O)(=O)c1cc(OC)ccc1Cl 112361258 PEYHMCXNQRQHPL-UHFFFAOYSA-N 235.692 1.257 0 50 BDAA Cc1cc(N2C(=O)[C@H]3C[C@@H](C)CC[C@H]3C2=O)no1 101392496 CTPRSICAOYQUJR-SFGNSQDASA-N 248.282 1.909 0 50 BDAA CC(C)(C)OC(=O)N1CCC[C@H](F)[C@H](O)C1 110916248 KFDVESWNQZBTDH-DTWKUNHWSA-N 233.283 1.716 0 50 BDAA C/C=C/CC(=O)N1CCC2(CC1)CNC(=O)C2 65493329 QUOGIYITUIDDHL-NSCUHMNNSA-N 236.315 1.081 0 50 BDAA Nc1cc(=O)[nH]c(Nc2ccc(F)cc2)n1 20478656 MWOBQKUYMOUXRE-UHFFFAOYSA-N 220.207 1.235 0 50 BDAA CC(C)(C)OC(=O)N1CCC[C@H]2NCC[C@@H]21 71373410 JNZMRBKTBFPQJA-ZJUUUORDSA-N 226.320 1.748 0 50 BDAA CN(C[C@@H]1CCCO1)C(=O)[C@H]1CC1(F)F 334658160 CWGYUPZVYIOOHI-JGVFFNPUSA-N 219.231 1.279 0 50 BDAA O[C@H]1CN(CC2=CCCCC2)CC12CC2 335238695 FDKMBLAOUNDWLB-LBPRGKRZSA-N 207.317 1.944 0 50 BDAA CS[C@H]1CCN(C(=O)CC(C)(F)F)C1 335436246 UKBQCVYNJBXQDQ-ZETCQYMHSA-N 223.288 1.996 0 50 BDAA CCOC(=O)C(=O)c1ccc(F)cc1C 43209624 XBMCWXSHHHYEAZ-UHFFFAOYSA-N 210.204 1.880 0 50 BDAA Cc1cc2ccccc2c[n+]1CCCO 45069027 MNMAMONOCXRCFE-UHFFFAOYSA-N 202.277 1.818 0 50 BDAA CCc1cc(N(C)[C@@H](C)C[S@@](C)=O)ncn1 613892078 HGRRYWQVPXFFNK-XXFAHNHDSA-N 241.360 1.242 0 50 BDAA C[C@H](C(=O)Nc1nncs1)C(C)(F)F 292835117 PBPZVSYUUQTREZ-SCSAIBSYSA-N 221.232 1.768 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@@](C)(CO)[C@@H](F)C1 95629949 WPIMHKNZSIWQHH-CABZTGNLSA-N 247.310 1.964 0 50 BDAA CCN(Cc1ccn(CC)n1)Cc1noc(C)n1 244691964 JLZOPXAXBVXVGV-UHFFFAOYSA-N 249.318 1.617 0 50 BDAA O=C(CCc1ccncc1)NCC[C@@H]1CCOC1 534591422 OQQGQDUXCQVOSV-CYBMUJFWSA-N 248.326 1.557 0 50 BDAA Cn1ncc2cc(Br)cnc21 44593472 MZTKBGMGLWHOMN-UHFFFAOYSA-N 212.050 1.731 0 50 BDAA in-vitro CCOc1nccc(Br)n1 44117965 ULUPLAVRGSOWFN-UHFFFAOYSA-N 203.039 1.638 0 50 BDAA in-vitro Cc1ccc2n[nH]cc2c1[C@@H]1CNC[C@H](N)C1 757213664 QMJLECHKIBNFFM-VHSXEESVSA-N 230.315 1.276 0 50 BDAA Cc1nc(C=O)ccc1Br 66327862 BXPXGQBIEVDVOW-UHFFFAOYSA-N 200.035 1.965 0 50 BDAA in-vitro CN(C[C@H]1CCCN1)C(=O)OC(C)(C)C 71790501 LVAKRZOPSFPOGC-SECBINFHSA-N 214.309 1.605 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CCC[C@@]12CCNC2=O 72194186 JXDVMKQFPSVLBZ-LBPRGKRZSA-N 240.303 1.276 0 50 BDAA in-vitro CC[C@@]1(C)CCN(C(=O)CS(=O)(=O)CC)C1 408265106 OMUYDAJWKWHDSB-NSHDSACASA-N 247.360 1.070 0 50 BDAA O=C(O)c1nnc2ccc(Br)cn12 85223473 FEUNUSVOGGZMLE-UHFFFAOYSA-N 242.032 1.190 0 50 BDAA in-vitro Cc1cc2c(F)c(OCCO)ccc2[nH]1 274532843 RLURXTITIBTHAL-UHFFFAOYSA-N 209.220 1.987 0 50 BDAA Cc1ncn(CCc2ccccc2F)n1 664083597 MOYLJNWOSWZLIG-UHFFFAOYSA-N 205.236 1.968 0 50 BDAA O=C(c1ccco1)N1CCNC(=O)C12CCCC2 1506409457 XPVIMNWFIDOCQI-UHFFFAOYSA-N 248.282 1.164 0 50 BDAA CCCCCC[C@@H](O)[C@H](C)CC(N)=O 1857787690 NSRLWSTUCZVOKB-NXEZZACHSA-N 201.310 1.829 0 50 BDAA CN(C)c1ncccc1-c1nc[nH]c2ncnc1-2 1875243219 WZPNPYPIJTVOMJ-UHFFFAOYSA-N 240.270 1.433 0 50 BDAA COc1ccc(CCN)cc1Br 404235 JHVALSRTUOVNLL-UHFFFAOYSA-N 230.105 1.959 0 50 BDAA in-vitro NC(=S)NC12CC3CC(CC(C3)C1)C2 5566578 LRWQENBAFMBIJR-UHFFFAOYSA-N 210.346 1.788 0 50 BDAA in-vitro O=C(Nc1ccc(F)cc1F)[C@H]1CCCN1 5001351 DGEIDMWGMZQMNY-SNVBAGLBSA-N 226.226 1.655 0 50 BDAA Nc1[nH]c(=S)[nH]c(=O)c1-c1ccccc1 5176293 ZPQQTPVHDQLMHT-UHFFFAOYSA-N 219.269 1.682 0 50 BDAA COc1ccc(-n2cc([C@H](C)N)cn2)cc1 13331536 IBFYMNWMDGFULN-VIFPVBQESA-N 217.272 1.901 0 50 BDAA CC(C)(C)OC(=O)CNC(=O)OC(C)(C)C 2556972 ZDKFMHKWZATBMR-UHFFFAOYSA-N 231.292 1.853 0 50 BDAA in-vitro CCOC(=O)c1cc(OC)cc(OC)c1 2566132 OKZIFGAAWSUMHS-UHFFFAOYSA-N 210.229 1.881 0 50 BDAA in-vitro O=C(O)/C=C\C(=O)Nc1ccccc1Cl 31719756 YZGAQJUBGHWISG-WAYWQWQTSA-N 225.631 1.919 0 50 BDAA in-vitro C=CC(=O)N[C@@H]1CCO[C@H](CC(C)C)C1 820437417 GHMSIUPYSQCHPF-GHMZBOCLSA-N 211.305 1.882 0 50 BDAA CC(C)(C)OC(=O)N1CCC2=C(COC2=O)C1 1857780380 APNITDFHMCUGDH-UHFFFAOYSA-N 239.271 1.481 0 50 BDAA C=CC(=O)N1C[C@H](C)NC(=O)c2ccc(F)cc21 863971153 HAARSYDSQXKAKA-QMMMGPOBSA-N 248.257 1.477 0 50 BDAA CC(C)(C)c1cnc(N2CC[C@@H](CO)C2)o1 1875287014 RNJPAEJHGFTFSN-SECBINFHSA-N 224.304 1.791 0 50 BDAA C=CC(=O)NC[C@H]1C(F)(F)C12CCOCC2 1875367968 DVHLRSBCRJAZEA-MRVPVSSYSA-N 231.242 1.351 0 50 BDAA CC[C@]1(C)C=C(C(=O)NCCCc2nc[nH]n2)C1 1775991203 JMONYTDSUGAGPX-CYBMUJFWSA-N 248.330 1.600 0 50 BDAA O=C(N[C@H]1CCCNC1)c1cccc2[nH]ncc12 261878752 QOBGYBZEWMYDCJ-VIFPVBQESA-N 244.298 1.045 0 50 BDAA CN(CCCn1cccn1)Cc1ccccn1 65405461 GGNAJNCJNGXRCV-UHFFFAOYSA-N 230.315 1.800 0 50 BDAA CN(Cc1ncc[nH]1)C[C@H]1CCc2nccn2C1 328649889 VIERWYLLUFKTQW-LLVKDONJSA-N 245.330 1.301 0 50 BDAA CC(=O)N1CCN(c2nc3ccccc3o2)CC1 112080 FBIGQCDWJPHBAE-UHFFFAOYSA-N 245.282 1.496 0 50 BDAA C=CC(=O)N1CCC[C@H](c2ccnn2C)CC1 2325898985 HRAWCGPTWPSRGC-NSHDSACASA-N 233.315 1.702 0 50 BDAA CN(C)CCS(=O)(=O)CCc1ccccc1 1722061 ZLRKVTHWXGDKAI-UHFFFAOYSA-N 241.356 1.206 0 50 BDAA O=C(O)Cc1csc(-c2ccncc2)n1 4299268 PFZMTUMYAYZFSF-UHFFFAOYSA-N 220.253 1.832 0 50 BDAA Cc1cc(=O)n2c3ccccc3n(C)c2n1 4413285 ZTYVSKFMQUUTQZ-UHFFFAOYSA-N 213.240 1.495 0 50 BDAA CCOC(=O)c1c(C=O)[nH]c(C(=O)O)c1C 4683441 LHSGWGYWHJLNRJ-UHFFFAOYSA-N 225.200 1.011 0 50 BDAA CC(C)NC[C@H](O)c1cc(O)cc(O)c1 2273 LMOINURANNBYCM-NSHDSACASA-N 211.261 1.129 0 50 BDAA biogenic,fda CCN(CC)C(=O)[C@]1(c2ccccc2)C[C@@H]1CN 14037 GJJFMKBJSRMPLA-HIFRSBDPSA-N 246.354 1.771 0 50 BDAA biogenic,fda CCOc1ccc([C@H](COC)NC(N)=O)cc1 252509226 YGOMJKCBKANBME-NSHDSACASA-N 238.287 1.441 0 50 BDAA NNc1nc(C(F)(F)F)nc2ccccc12 1387558 OBZZCRXGECYMPR-UHFFFAOYSA-N 228.177 1.934 0 50 BDAA in-vitro COc1ccc(NC(=O)c2cnn(C)c2)c(C)c1 1420914 BNLPDKYHJLFKTR-UHFFFAOYSA-N 245.282 1.989 0 50 BDAA CCCC[C@H](N)C(=O)N1CCC[C@@H](OC)C1 154416648 PGEXQASYADFSLS-MNOVXSKESA-N 228.336 1.141 0 50 BDAA C[C@@H]1CC(CNC(=O)c2cncnc2)C[C@@H](C)O1 281310604 PJPSPXLYNBKWPV-NXEZZACHSA-N 249.314 1.410 0 50 BDAA C[C@H](O)c1ccn(CCOCC2CC2)n1 128706620 SSYDXTPCISGFQG-VIFPVBQESA-N 210.277 1.363 0 50 BDAA CC[C@@H]1OCC[C@H]1NC(=O)c1cccnc1C 335178595 LYOCBVAQOALIAR-NEPJUHHUSA-N 234.299 1.687 0 50 BDAA CC1(C)C[C@@H](NC(=O)[C@H](O)C2CCC2)CCO1 336185947 GLMTXJOFONXNET-WDEREUQCSA-N 241.331 1.221 0 50 BDAA COc1ccc2c(c1)C[C@H](C)CNS2(=O)=O 199916012 OHOJJYXVXADGEG-QMMMGPOBSA-N 241.312 1.166 0 50 BDAA Cc1ccc(OC[C@@H](C)NS(C)(=O)=O)cc1 49393629 CPHXXGYZNLDBFM-SNVBAGLBSA-N 243.328 1.312 0 50 BDAA CCOC1=NCCN(C(=O)OC(C)(C)C)C1 145874080 UQMQQKRBHXXPMA-UHFFFAOYSA-N 228.292 1.672 0 50 BDAA CC(=O)CCC(=O)N1C[C@H](CO)c2ccccc21 293878615 JOGMIDOHAPABTL-LLVKDONJSA-N 247.294 1.478 0 50 BDAA C=CC(=O)Nc1cnc(C(C)(C)C)nc1 952992843 WIENTICOHMSILG-UHFFFAOYSA-N 205.261 1.899 0 50 BDAA CC(C)ONC(=O)CCc1cccc(O)c1 1332028046 AFFWYBIWTULCCC-UHFFFAOYSA-N 223.272 1.781 0 50 BDAA CC[C@H](C)OCC(=O)N1CC[C@H](C)[C@H](OC)C1 170087430 GWPJDTPIELLXPT-SDDRHHMPSA-N 243.347 1.685 0 50 BDAA Cc1cnc(CN2CC[C@@H]3NCCC[C@@H]3C2)cn1 693608889 LBFXNUKSQXZPNT-OCCSQVGLSA-N 246.358 1.359 0 50 BDAA COC(=O)c1cnc(N)nc1CC(C)C 38537373 SROBEXFILORSFR-UHFFFAOYSA-N 209.249 1.044 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1C[C@@H]2CCC[C@H](C1)N2 221283592 NRSXXKHXMGDSKT-AOOOYVTPSA-N 226.320 1.748 0 50 BDAA in-vitro C[C@H](NC(=O)[C@@H]1C[C@H]1C(=O)O)c1ccccc1 111754253 FNTNSZPLICLPHV-JMJZKYOTSA-N 233.267 1.585 0 50 BDAA CCOC(=O)Nc1ccc(C(=O)O)cc1 3208739 LRQYSIQVFJYQNK-UHFFFAOYSA-N 209.201 1.953 0 50 BDAA in-vitro Cc1ccc(NC(=O)CC(=O)O)c(C)c1 9304537 BIJQKKGPZNKXKX-UHFFFAOYSA-N 207.229 1.717 0 50 BDAA in-vitro O[C@H]1CCN(CCc2cncs2)CC1(F)F 661415321 XQPNNZYTXLRDLR-VIFPVBQESA-N 248.298 1.388 0 50 BDAA COC(=O)c1cccc2nc(N)sc12 20759789 JIASYIASCIMIOB-UHFFFAOYSA-N 208.242 1.665 0 50 BDAA in-vitro CSc1ncc2c(C)cc(O)nc2n1 34484924 PDPYQIHQFJOCBV-UHFFFAOYSA-N 207.258 1.761 0 50 BDAA in-vitro C=CC(=O)NC[C@@H](O)c1c(F)cccc1F 1776003227 GVLHFDGDVQXGQT-SECBINFHSA-N 227.210 1.300 0 50 BDAA C=CC(=O)Nc1c(C)cccc1C(=O)OC 1772718317 HWJGZZWJCXYNHQ-UHFFFAOYSA-N 219.240 1.906 0 50 BDAA CCOC(=O)c1csc(N)c1C(=O)OCC 19754870 PUNYRKPPRGWNOC-UHFFFAOYSA-N 243.284 1.684 0 50 BDAA C[C@H]1CN(Cc2cccnc2)C[C@H](C)O1 19805720 WEDXVYFZOONAOA-QWRGUYRKSA-N 206.289 1.691 0 50 BDAA C[C@@H]1CCCN([C@H]2CCCCNC2=O)C1 249105775 JCIIYWICAJAKSH-MNOVXSKESA-N 210.321 1.387 0 50 BDAA CC(C)NC(=O)Cn1cnc(-c2cccnc2)c1 1776005134 AMWIJCPACCNTNI-UHFFFAOYSA-N 244.298 1.470 0 50 BDAA C=CC(=O)N[C@]1(CO)CCCC(C)(C)C1 1776003741 ADHQELZNCCOALN-GFCCVEGCSA-N 211.305 1.620 0 50 BDAA C=CC(=O)Nc1cc(C(=O)NCC)sc1C 1776003327 JKHMZLLFTCBANP-UHFFFAOYSA-N 238.312 1.931 0 50 BDAA O=C(Nc1cn[nH]c1)[C@H]1CCC[C@@H](F)C1 335110370 ABEAWDIPPQYICI-JGVFFNPUSA-N 211.240 1.877 0 50 BDAA Cc1cnc(Nc2ncc[nH]2)nc1N(C)C 2100480915 UEUDXQVWQGEFDH-UHFFFAOYSA-N 218.264 1.318 0 50 BDAA c1ccc2c(c1)C[C@H](CN1CC[C@@H]3CNC[C@@H]31)O2 385198049 GOWWKLKLWGXHJJ-MCIONIFRSA-N 244.338 1.284 0 50 BDAA N[C@H]1c2c(ccc3ccccc23)OC[C@@H]1CO 167389 DPVMRKPAOPNUIX-IINYFYTJSA-N 229.279 1.841 0 50 BDAA Nc1nonc1Sc1nc2ccccc2[nH]1 191217 PKCLZOWBPUNANY-UHFFFAOYSA-N 233.256 1.679 0 50 BDAA O=C(O)CCC(=O)Nc1nnc(C2CC2)s1 205234 ABUHPVQZXYYQBK-UHFFFAOYSA-N 241.272 1.219 0 50 BDAA CCOc1ccc([C@@]2(C)CC(=O)NC(=O)N2)cc1 517799 PXZIWHBRZSGOIG-CYBMUJFWSA-N 248.282 1.530 0 50 BDAA biogenic Cc1cccc(C)c1NC(=O)CSCCN 2496347 HIEZYOFTBHOECD-UHFFFAOYSA-N 238.356 1.934 0 50 BDAA CCNC(=O)NCCc1ccc(O)cc1 2583359 OUMHUJCEHLEYHD-UHFFFAOYSA-N 208.261 1.254 0 50 BDAA COC(=O)c1cc(-c2ccc(C)o2)n[nH]1 6700557 YCANOQNMLYMSHD-UHFFFAOYSA-N 206.201 1.765 0 50 BDAA CC[C@H]1CN([C@@H](CC)C(=O)O)CCS1 133103993 KGVZXFTYNAAENY-IUCAKERBSA-N 217.334 1.677 0 50 BDAA Cn1ncc2c(N)c3c(nc21)CCCC3=O 59143558 VCODNHFMRYELID-UHFFFAOYSA-N 216.244 1.070 0 50 BDAA CCN(Cc1ccc(CO)o1)C[C@@H]1CCCO1 65372651 KZSGWNBETSPIIH-NSHDSACASA-N 239.315 1.773 0 50 BDAA CNC(=O)Oc1ccc(N(C)C)c(C)c1 900761 IMIDOCRTMDIQIJ-UHFFFAOYSA-N 208.261 1.779 0 50 BDAA biogenic,in-vitro CCCn1c(C)cc(=O)n(CCC)c1=O 36459869 CVTDHCYRKGQTOT-UHFFFAOYSA-N 210.277 1.138 0 50 BDAA C[C@H](O)CN1CCC[C@@H](C(F)(F)F)C1 158505202 NMJVNJAIEIAYDF-JGVFFNPUSA-N 211.227 1.642 0 50 BDAA C[C@H](CNC(=O)c1ccno1)Oc1cccnc1 221181983 SEJOIEHJRIZCNS-SECBINFHSA-N 247.254 1.267 0 50 BDAA CCOC(=O)c1n[nH]c(N)c1-c1ccccc1 82297712 PPAQDKACQHZCHI-UHFFFAOYSA-N 231.255 1.836 0 50 BDAA C[C@@H]1C[C@@H](C)CN([C@H](C)C(=O)NC2CC2)C1 229703121 QWNJCRWEAKARAU-GMTAPVOTSA-N 224.348 1.631 0 50 BDAA CNc1nc(N2CCOCC2)nc2ccccc12 41146713 GDJSGEJDOFRWQU-UHFFFAOYSA-N 244.298 1.508 0 50 BDAA CCC(=O)N[C@H]1COc2ccc(F)cc2C1 290517426 GAZANHKTKSDTGF-SNVBAGLBSA-N 223.247 1.655 0 50 BDAA CCn1nccc1-c1ccc(N2CCCC2)nn1 426410738 RCBMHGDYIVDVPL-UHFFFAOYSA-N 243.314 1.960 0 50 BDAA CC(C)[C@H](CO)ONC(=O)OC(C)(C)C 258669664 XXWPIQOWHXVGMC-QMMMGPOBSA-N 219.281 1.460 0 50 BDAA O[C@@]1(C(F)(F)F)CCNCC[C@@H]1F 261508315 RHNGOAYKQPFGFC-WDSKDSINSA-N 201.163 1.001 0 50 BDAA CCc1nc(C)c(C(=O)NC2CC2)c(C)n1 2325770998 JNUUZAHUZJPQQR-UHFFFAOYSA-N 219.288 1.548 0 50 BDAA CCn1ccc(I)n1 42750609 ZGIUXAGBPIWZKD-UHFFFAOYSA-N 222.029 1.508 0 50 BDAA in-vitro Cc1ccc2n[nH]cc2c1[C@@H]1C[C@H](C)[C@@H](N)CN1 757213576 PRHBPHJMLSRTCP-GAFUQQFSSA-N 244.342 1.869 0 50 BDAA CC(C)(C)n1ccnc1SC[C@H](O)CO 170626945 SDLYBPBWROITGD-MRVPVSSYSA-N 230.333 1.083 0 50 BDAA Cc1nnc(CNC(=O)[C@@H]2CC2(C)C)s1 780033852 FPBWPMCASBPLKH-ZETCQYMHSA-N 225.317 1.509 0 50 BDAA COc1cccc(C(=O)NC[C@@H]2CCCO2)c1 30020 CXNMRTSCFAKPIT-LBPRGKRZSA-N 235.283 1.604 0 50 BDAA CCSCC[C@@H](C)N(C)CC(=O)O 225475709 IZKPDZSRJZOGEO-MRVPVSSYSA-N 205.323 1.535 0 50 BDAA CN(Cc1nccs1)c1ncc2cn[nH]c2n1 1857682784 SARWHSDCTIOSRG-UHFFFAOYSA-N 246.299 1.446 0 50 BDAA CN(Cc1nncn1C)C(=O)CC1=CCCC1 1857693615 DYHLNCUQZQXOIZ-UHFFFAOYSA-N 234.303 1.274 0 50 BDAA CCn1nc(-c2nc([C@H](C)O)nn2CC)cc1C 1857737015 ZWKWQRQUQAPWDG-VIFPVBQESA-N 249.318 1.543 0 50 BDAA Cc1ccc(-c2nccn2[C@@H]2CCNC2=O)cc1 1875246754 MFCQHUAPEULPJP-GFCCVEGCSA-N 241.294 1.920 0 50 BDAA COc1ccc(CNC(=S)NC2CC2)cc1 609263 IVRLGMNVZHOUBM-UHFFFAOYSA-N 236.340 1.822 0 50 BDAA CNCc1nc(-c2ccc(OC)cc2)no1 4850791 ZKARIOBRVAUQJI-UHFFFAOYSA-N 219.244 1.465 0 50 BDAA in-vitro Cn1nccc1-c1cccc(C(=O)O)c1 12370649 OBOMYSVFLSMYLV-UHFFFAOYSA-N 202.213 1.785 0 50 BDAA in-vitro CN(C)CCNC(=O)c1ccc(Cl)cc1 5042419 YPAZEFDOSYTWDJ-UHFFFAOYSA-N 226.707 1.631 0 50 BDAA CCOC(=O)[C@@H]1CCCC[C@H]1C(=O)O 5650632 XGRJGTBLDJAHTL-HTQZYQBOSA-N 200.234 1.441 0 50 BDAA COc1ccc(CNC(C)=O)cc1OC 12379536 FKGGIIFERABBFB-UHFFFAOYSA-N 209.245 1.340 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2C[C@H]2[C@H]1C(=O)O 20285571 RTWMQNSZCUYSJJ-PRJMDXOYSA-N 227.260 1.326 0 50 BDAA in-vitro C=CC(=O)N[C@@H]1CCN(C)[C@@H]1c1ccccc1 863971481 VCGJISYCQXHBSO-TZMCWYRMSA-N 230.311 1.734 0 50 BDAA C=CC(=O)N1C[C@]23CCCC[C@]2(COC3)C1 863971425 SSSVVMBFBLSSLK-BETUJISGSA-N 221.300 1.592 0 50 BDAA CCCCNc1ncc2ncn(C)c2n1 1154827322 CCHLHQYGHRVZLB-UHFFFAOYSA-N 205.265 1.575 0 50 BDAA Cc1ccc(C)c(CN2CCC(=O)N(C)CC2)c1 11911340 KDNOTNKWSLZQMW-UHFFFAOYSA-N 246.354 1.968 0 50 BDAA COC1(C(F)(F)F)CC2(COCCN2)C1 1875388445 BHZZSPWGYQHFDD-UHFFFAOYSA-N 225.210 1.086 0 50 BDAA C=CC(=O)N[C@H]1c2cccc(F)c2O[C@@H]1C 1875366348 CJMBTVOIOAAZKE-RDDDGLTNSA-N 221.231 1.950 0 50 BDAA C=CC(=O)N1CCCC[C@@H]1[C@H]1CCCO1 1776006469 QIPQELLOMSFGLW-GHMZBOCLSA-N 209.289 1.733 0 50 BDAA Cn1cc(CN(C[C@H]2CCCN2)C2CC2)cn1 328629917 ITYBOVKCMYELAX-GFCCVEGCSA-N 234.347 1.137 0 50 BDAA COCc1nnc2n1Cc1ccccc1CC2 2100544699 FXKRMGQMYDVHLQ-UHFFFAOYSA-N 229.283 1.571 0 50 BDAA C[n+]1c(SCC(=O)O)sc2ccccc21 40419 CBLNIPSJUSYDIX-UHFFFAOYSA-O 240.329 1.903 0 50 BDAA CCOC(=O)Nc1ccc(C(=O)O)c(N)c1 394166 FRIUTXWJAICIAF-UHFFFAOYSA-N 224.216 1.535 0 50 BDAA CCn1ccc(C(=O)Nc2nccs2)n1 467569 QWKVGWBESAZKOE-UHFFFAOYSA-N 222.273 1.612 0 50 BDAA COc1ccccc1CCNC(=O)[C@@H]1CCCO1 1054540 RABLHHNBOFMBRF-ZDUSSCGKSA-N 249.310 1.533 0 50 BDAA COCC(Br)=C=CCN(C)C 2963327 OGCWJUHWKVIJBJ-UHFFFAOYSA-N 220.110 1.628 0 50 BDAA COC(=O)COc1ccccc1NC(C)=O 3114942 VAWFGWIJXIIIOQ-UHFFFAOYSA-N 223.228 1.197 0 50 BDAA COc1ccc(N[C@H]2CCS(=O)(=O)C2)cc1 3866521 JWARIOINZRSQPD-JTQLQIEISA-N 241.312 1.294 0 50 BDAA O=C(NC1CCNCC1)OCc1ccccc1 4202923 WWGUAFRTAYMNHU-UHFFFAOYSA-N 234.299 1.665 0 50 BDAA in-vitro O=C(O)CCn1nc(-c2cccs2)oc1=O 4218813 ZHQCFXRTKFZAJJ-UHFFFAOYSA-N 240.240 1.040 0 50 BDAA Nc1cccnc1I 4352695 CQOKRSJTVWBAKI-UHFFFAOYSA-N 220.013 1.268 0 50 BDAA in-vitro CC[C@H](N[C@@H]1[C@@H]2CCO[C@H]2C1(C)C)C(=O)OC 248734847 KMAHXHJGBDQDKV-UKKRHICBSA-N 241.331 1.341 0 50 BDAA C[C@@H]1CCCN(c2cc(Cl)nc(N)n2)C1 24056222 QJKXESMRZDFUGW-SSDOTTSWSA-N 226.711 1.949 0 50 BDAA CCN(C(=O)c1ccc(F)c(C)c1)[C@@H](C)CO 67946618 NLWGNSKNRBMBRH-JTQLQIEISA-N 239.290 1.977 0 50 BDAA O=Cc1cccnc1S(=O)(=O)c1ccccc1 116249051 LENIWDMRUJFJDE-UHFFFAOYSA-N 247.275 1.727 0 50 BDAA CO[C@@H]1CN(Cc2cncs2)CC[C@H]1C 249226224 UXYBJSJEXNRBGO-MWLCHTKSSA-N 226.345 2.000 0 50 BDAA CN1CCc2[nH]c3ccc(O)cc3c2C1 34927126 RSJHRJVOENGKLA-UHFFFAOYSA-N 202.257 1.861 0 50 BDAA CCN(CC)C1=NS(=O)(=O)c2ccccc21 448686 NUWGZZNUFALTCS-UHFFFAOYSA-N 238.312 1.477 0 50 BDAA COC[C@H](C)n1cnc2sccc2c1=O 32561884 IVEPHQDKURBJAW-ZETCQYMHSA-N 224.285 1.665 0 50 BDAA COc1nc(N2CCCC2)ccc1C=O 39961344 DUXXVGOFEXESLC-UHFFFAOYSA-N 206.245 1.503 0 50 BDAA c1ncnc(NCc2n[nH]c3c2CCCCC3)n1 219029560 ACWXOUOMHVGZLH-UHFFFAOYSA-N 244.302 1.476 0 50 BDAA CS(=O)(=O)c1ccc(CO)c(Cl)c1 33359024 ALCUBUXRPJBKNU-UHFFFAOYSA-N 220.677 1.236 0 50 BDAA N[C@@H]1CCN(C(=O)C2(c3ccccc3F)CC2)C1 237910652 BTRMHJXMUVOYIQ-SNVBAGLBSA-N 248.301 1.417 0 50 BDAA FC[C@H]1CN(C[C@H]2CCSC2)CCO1 334860313 XMFAEQHEIHZQIG-ZJUUUORDSA-N 219.325 1.410 0 50 BDAA C[C@H](Cc1ccccc1)NNCCCN(C)C 71773109 XGIITDYLRBIRTB-CYBMUJFWSA-N 235.375 1.664 0 50 BDAA Cc1csc(NC(=O)c2c[nH]c(C)cc2=O)n1 174687443 XXQXNFGNPWVHIL-UHFFFAOYSA-N 249.295 1.701 0 50 BDAA CC(=O)CCc1ccc(ON2CCNCC2)cc1 426656955 NPSDXMOOXKRREC-UHFFFAOYSA-N 248.326 1.407 0 50 BDAA C[C@H](C(=O)NCc1cnc2c(c1)CCC2)N(C)C 426382613 GNVZQQBPTLSXSE-SNVBAGLBSA-N 247.342 1.137 0 50 BDAA Cc1cc(C)nc(NC(=O)[C@@]2(C)CCCO2)n1 291182069 OIOYNKBGFXENAW-GFCCVEGCSA-N 235.287 1.601 0 50 BDAA Cc1nc(NCc2ccc(F)cc2)n(C)n1 162497057 JJSMYBBDSKQQAW-UHFFFAOYSA-N 220.251 1.875 0 50 BDAA CCn1ccnc1C(=O)N1CCC=C(F)C1 336100399 HXMSZENXDHRZGF-UHFFFAOYSA-N 223.251 1.602 0 50 BDAA CCCNC[C@H]1COc2ccccc2C1=O 96026753 UDTHCYGPHIDEAX-JTQLQIEISA-N 219.284 1.878 0 50 BDAA COC(=O)Cc1nc(C(F)(F)F)ccc1N 263625337 YWUDZWQIFRMKII-UHFFFAOYSA-N 234.177 1.398 0 50 BDAA COC(=O)c1c(Br)n[nH]c1C1CC1 260206087 FUZKMUCVKFFQSE-UHFFFAOYSA-N 245.076 1.836 0 50 BDAA CCc1nnc(CN(C)Cc2cnc(C)cn2)o1 670453446 PYHFFIPGXOQVNF-UHFFFAOYSA-N 247.302 1.362 0 50 BDAA Brc1ccc2nccnc2n1 44832027 JLMAHBCUEYQXKS-UHFFFAOYSA-N 210.034 1.787 0 50 BDAA in-vitro COCC[C@@H](C)Sc1nc2ncncc2[nH]1 274748358 NOQUKQQZBFHCQW-SSDOTTSWSA-N 238.316 1.870 0 50 BDAA CC[C@H]1C(=O)NCCN1C/C=C/c1ccccn1 585117541 KDKVAKYHHCOZSG-IYNGYCSASA-N 245.326 1.305 0 50 BDAA CC(=O)c1cccc(N(C)C[C@H]2CCC[C@@H]2O)n1 689755303 GKCPLICTPJZKPR-YPMHNXCESA-N 248.326 1.881 0 50 BDAA c1c[nH]c(CN2CCC3(CCOCC3)CC2)n1 97743554 RCEGEWGMLSXYKE-UHFFFAOYSA-N 235.331 1.802 0 50 BDAA N[C@@H]1C[C@@H]2C[C@H](C(=O)NC3CCC=CCC3)C[C@@H]21 1615001262 NTZPNMJLUMSOEM-AUZPSNTRSA-N 248.370 1.975 0 50 BDAA OCC1(CNCc2cccc3nsnc23)CC1 1616040891 ZIRFHLVYGNPLCC-UHFFFAOYSA-N 249.339 1.553 0 50 BDAA C=CC(=O)N[C@@H](C1CC1)[C@H]1CCCCO1 820437003 YDDGGFHGISDZPX-PWSUYJOCSA-N 209.289 1.636 0 50 BDAA O[C@@H](CF)COc1nnc(-c2ccccc2)o1 1857532965 PDEOUJAILDCCSE-VIFPVBQESA-N 238.218 1.446 0 50 BDAA Cc1ccc(C)c([C@H](C(=O)O)N2CC(O)C2)c1 1529186629 IUWRMQNDCLNGHV-GFCCVEGCSA-N 235.283 1.106 0 50 BDAA CC(C)(C)SCCN(CCO)C1CC1 225747883 GCNXRBUFABZDBL-UHFFFAOYSA-N 217.378 1.975 0 50 BDAA CC(C)(C)OC(=O)N1CCC(C(N)=S)CC1 160577 SCGQNJHAAYUQOO-UHFFFAOYSA-N 244.360 1.920 0 50 BDAA in-vitro Cc1ccc([C@@H]2N[C@H](C(=O)O)CS2)cc1 277866 HTRWLFRKMUVNPG-VHSXEESVSA-N 223.297 1.783 0 50 BDAA in-vitro CC1=CC2(CCN(CCC(=O)O)CC2)OCC1 1704326138 YHYYNNVDGQZBOI-UHFFFAOYSA-N 239.315 1.662 0 50 BDAA CCOc1ccccc1OCCCNCCO 2931530 DEOPDGDEFRIRBB-UHFFFAOYSA-N 239.315 1.436 0 50 BDAA COC(=O)/C=C/c1cccc(OC)c1OC 15113309 CIKXUIAMEYGMHP-BQYQJAHWSA-N 222.240 1.890 0 50 BDAA in-vitro CN1CCN(CCOc2ccccc2)CC1 19590049 XHRCTZAXSUDEMN-UHFFFAOYSA-N 220.316 1.313 0 50 BDAA NC(=S)COc1ccc(F)cc1F 12336411 WKINTGKIAGCNKO-UHFFFAOYSA-N 203.213 1.630 0 50 BDAA CCCn1c(S(=O)(=O)O)nc2ccccc21 169340469 FWKRDYUGOORJQT-UHFFFAOYSA-N 240.284 1.693 0 50 BDAA O=C(O)/C=C/C(=O)NCCCc1ccccc1 2757100 UZMRICJRXBFDHL-CMDGGOBGSA-N 233.267 1.376 0 50 BDAA COC(=O)CN(C)C(=O)OC(C)(C)C 2540504 LTBDTYJYKRLTRN-UHFFFAOYSA-N 203.238 1.026 0 50 BDAA biogenic,in-vitro NC[C@H]1CC2(CCC(F)(F)CC2)CO1 1857782025 GNMYNROJWDMZBN-MRVPVSSYSA-N 205.248 1.930 0 50 BDAA CN(CC1CC1)c1cccc(C(N)=O)c1 1875307782 KCSMJIPPFFMHJI-UHFFFAOYSA-N 204.273 1.632 0 50 BDAA COC(=O)C[C@]12CCCC[C@@H]1NCCC2 1775956190 AFBRXKSMTILBJK-CMPLNLGQSA-N 211.305 1.862 0 50 BDAA CC[C@H](c1ccncc1)N(C)C[C@@H]1CNC(=O)O1 252522911 BJQFSVUXIWCEEF-NWDGAFQWSA-N 249.314 1.573 0 50 BDAA c1csc(Cn2nnnc2-c2ccncc2)c1 2325738548 VCEWJZLPCVSZIQ-UHFFFAOYSA-N 243.295 1.845 0 50 BDAA CCc1nc(CO)c(Br)s1 221608221 DOIHQIFKLFBQMG-UHFFFAOYSA-N 222.107 1.960 0 50 BDAA O=C(C1CCC1)N1CCN(c2ccccn2)CC1 355402 NFFBMVDEFFTWDA-UHFFFAOYSA-N 245.326 1.530 0 50 BDAA CC[C@H]1C(=O)c2ccccc2N(C)C1=O 481433 AWMOAGYFLBIPSM-QMMMGPOBSA-N 203.241 1.872 0 50 BDAA Cc1cnc(NC(=O)[C@H]2CCCO2)s1 1055704 VMQAEGQWEGJHJF-SSDOTTSWSA-N 212.274 1.569 0 50 BDAA CCOC(=O)[C@H]1O[C@@]1(C)c1ccccc1 1641695 LQKRYVGRPXFFAV-PWSUYJOCSA-N 206.241 1.864 0 50 BDAA endogenous,in-man Cc1ccccc1OCCCNC[C@@H](C)O 2879823 QGZFVSLFXSIRCS-GFCCVEGCSA-N 223.316 1.734 0 50 BDAA COc1cccc([C@@H]2NCCc3[nH]cnc32)c1 4637219 QEHYLSHVAOVOEZ-LBPRGKRZSA-N 229.283 1.653 0 50 BDAA biogenic O=C(Cn1cnc2ccccc21)N1CCCC1 4937617 SESYRRHPINNAJZ-UHFFFAOYSA-N 229.283 1.659 0 50 BDAA CC(=O)O[C@H]1CC[C@H]2[C@@H]1CC[C@H]2OC(C)=O 4825869 HYVIARUUVHVLHF-FIQHERPVSA-N 226.272 1.670 0 50 BDAA Cc1nc2ccccc2c(=O)n1NC(=O)C1CC1 6598448 OAEBUPKUIAXYTN-UHFFFAOYSA-N 243.266 1.185 0 50 BDAA O=C(O)/C=C/c1ccc([S@](=O)O)cc1 306746099 CXFSBKLBYSXOOG-ZZXKWVIFSA-N 212.226 1.365 0 50 BDAA Cn1cc(-c2nc3n(c2N)CCCC3)cn1 127345795 YVQFFALPJABGCA-UHFFFAOYSA-N 217.276 1.202 0 50 BDAA Cc1nc(Cl)cc(N2CCC(O)CC2)n1 12336816 RHOOAXSEXGGPIG-UHFFFAOYSA-N 227.695 1.400 0 50 BDAA in-vitro C[C@H]1CC[C@@H](NCC(=O)NCC(F)(F)F)C1 121970176 OIBDJUXHXUYHMR-JGVFFNPUSA-N 238.253 1.443 0 50 BDAA Nc1nnc(Cl)cc1Br 38537240 FGOWNGCSUSKHQI-UHFFFAOYSA-N 208.446 1.475 0 50 BDAA in-vitro c1ccc(N2CCNCC2)c(-c2cc[nH]n2)c1 71279014 IQRASQWIGJXELJ-UHFFFAOYSA-N 228.299 1.486 0 50 BDAA Cc1ncsc1CNC(=O)N1CC(F)C1 336393259 LSRPUWZKVLQCSG-UHFFFAOYSA-N 229.280 1.315 0 50 BDAA CCc1[nH]ccc1C(=O)N1CCO[C@H](C2CC2)C1 334275660 RHQBQYDARWJCPH-ZDUSSCGKSA-N 248.326 1.828 0 50 BDAA CS[C@@H]1CCN(C(=O)[C@@H]2CC2(F)F)C1 334532333 KTKGTIRNHQRMOI-RQJHMYQMSA-N 221.272 1.606 0 50 BDAA CC[C@@H]1OCC[C@H]1NC(=O)c1cc(F)c[nH]1 334781506 CMEWUSXRWFBKIP-SCZZXKLOSA-N 226.251 1.451 0 50 BDAA Cc1cnn(CC(=O)N2CCC=C(F)C2)c1 335325928 JYLUNCDJFURLKC-UHFFFAOYSA-N 223.251 1.277 0 50 BDAA Cc1ccn(C)c1C(=O)N[C@@H]1CC[C@@H](F)C1 335313656 OCURSNDRJIPSTB-NXEZZACHSA-N 224.279 1.954 0 50 BDAA C[C@H]1CN(c2ncccc2F)CCCO1 176837018 MDDXRYQRQRXBMH-VIFPVBQESA-N 210.252 1.836 0 50 BDAA O=c1[nH]ncc2cc(Cl)nc(Cl)c12 143609106 JDWMBTIYXMTKJC-UHFFFAOYSA-N 216.027 1.625 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@](C)(CO)[C@H](F)C1 95629950 WPIMHKNZSIWQHH-BXKDBHETSA-N 247.310 1.964 0 50 BDAA C[C@@H](Oc1cccc(-c2cncnc2)c1)C(N)=O 96131969 DCMMZDMDVOVCTN-SECBINFHSA-N 243.266 1.396 0 50 BDAA O=C([C@@H]1[C@H]2CCCC[C@H]21)N1CCC[C@@H](O)C1 245339158 QXYAIILHPHRTFA-WYUUTHIRSA-N 223.316 1.406 0 50 BDAA c1cc(CCn2ccnc2-c2cnc[nH]2)ccn1 1940196078 IJBNZUWNHPZDDK-UHFFFAOYSA-N 239.282 1.911 0 50 BDAA Cc1cnc(CNC(=O)c2csc(C)n2)cn1 825281643 NYEAFNKYPUIQQT-UHFFFAOYSA-N 248.311 1.480 0 50 BDAA CN(CCN(C)C1CCCC1)C(=O)c1ccc[nH]1 584898716 ARRMBJVXXHVOBC-UHFFFAOYSA-N 249.358 1.961 0 50 BDAA CC(C)(O)C(C)(C)NC(=O)CC1(O)CCCC1 408087086 BUXHJWWSGXVBRM-UHFFFAOYSA-N 243.347 1.347 0 50 BDAA CC(=O)N1CC=C(Br)CC1 306476744 XOLGBRRPMMXVQK-UHFFFAOYSA-N 204.067 1.517 0 50 BDAA O=C1C[C@H](NC2CCCC2)[C@@H]2CCCCN12 300803165 DFFBHHVKAHJYGC-RYUDHWBXSA-N 222.332 1.672 0 50 BDAA CC(=O)N1C[C@H](C)Oc2c(F)cccc21 185547565 QFYVKVSXHXQAQZ-ZETCQYMHSA-N 209.220 1.960 0 50 BDAA COc1cccc(CCCn2ncccc2=O)c1 195419756 TUVQEYOBKQVFKV-UHFFFAOYSA-N 244.294 1.885 0 50 BDAA C[C@@H]1OCCN(C(=O)[C@@H](N)c2ccccc2)[C@@H]1C 195554369 UUAVANWXXWCDMM-MDZLAQPJSA-N 248.326 1.322 0 50 BDAA C=CC(=O)NC[C@H]1CCN1Cc1ccccc1 716202024 WUOAATRSMQAJKM-CYBMUJFWSA-N 230.311 1.563 0 50 BDAA CC(C)N1C[C@]2(CCCNC2)CCC1=O 1800414099 KXECZAKDBVOONE-GFCCVEGCSA-N 210.321 1.387 0 50 BDAA C[C@@H](C(=O)c1ccccc1)N1CCOCC1 20413701 PVBUTZWGEJHWSJ-NSHDSACASA-N 219.284 1.590 0 50 BDAA O=C(O)[C@@H]1CS[C@H](c2cc(F)ccc2F)N1 11766299 MYTWAZGPELUBSV-DTWKUNHWSA-N 245.250 1.753 0 50 BDAA O=C(O)Cc1cnnn1-c1cccc(Cl)c1 11888245 KGRJUZGORBIRED-UHFFFAOYSA-N 237.646 1.548 0 50 BDAA O=C(C1CC1)N1CCN(c2ccccn2)CC1 13744904 UVNBQEYAXWSSKI-UHFFFAOYSA-N 231.299 1.140 0 50 BDAA Cc1cc(C(=O)NCCN(C)C)cs1 16603894 ZHWWSCRAWJHZHM-UHFFFAOYSA-N 212.318 1.348 0 50 BDAA Nc1cc(Cl)c(N2CCOCC2)cc1N 16607467 XNPFFKUCIGZDTN-UHFFFAOYSA-N 227.695 1.341 0 50 BDAA CC[C@@H](C)N1CCN(Cc2cccn2C)CC1 19499947 STZAHBNCYQOXLA-CYBMUJFWSA-N 235.375 1.941 0 50 BDAA O=C(O)[C@H]1CCC[C@@H](c2ccccc2)N1 35630227 XMXVAHHWCXAWGE-WDEREUQCSA-N 205.257 1.954 0 50 BDAA in-vitro C[C@@H](NC(=O)CO[C@@H]1CCCC[C@H]1C)C(=O)O 237392117 ZEFLAYZRCCYHTE-OPRDCNLKSA-N 243.303 1.171 0 50 BDAA CCOC(=O)[C@H]1NCCc2ccccc21 36018908 OOIVWSXZWFQHQS-NSHDSACASA-N 205.257 1.437 0 50 BDAA in-vitro COC(=O)CCCN[C@@]1(C)CCO[C@@H]1C 234528761 IJWPMOZAUYWHEL-KOLCDFICSA-N 215.293 1.097 0 50 BDAA C[C@H](O)[C@@H](O)CN1CCC=C(c2ccccc2)C1 930376530 OUOUVDHUZYNHNC-WFASDCNBSA-N 247.338 1.517 0 50 BDAA O=C(O)[C@H]1Cc2cccc(OC(F)F)c2O1 1775955697 UXRHZTRAMBRPCI-SSDOTTSWSA-N 230.166 1.676 0 50 BDAA c1ccc(CN2CCC3(CC2)CNC3)cc1 38530190 SSKGDQBPVMFYNR-UHFFFAOYSA-N 216.328 1.872 0 50 BDAA in-vitro Cc1nc(N)nc(NCCCc2ncc[nH]2)c1C 92045493 MAZHTUZUSQVXSQ-UHFFFAOYSA-N 246.318 1.443 0 50 BDAA [O-][n+]1ccccc1[C@H](O)c1ccccc1 336983 OEKRZLKEUVFHSY-GFCCVEGCSA-N 201.225 1.402 0 50 BDAA COc1ccc2oc(=O)c(C(=O)O)cc2c1 103684 XIQQAIQZABTSNZ-UHFFFAOYSA-N 220.180 1.500 0 50 BDAA biogenic,in-vivo COc1ccc(SCC(=O)O)cc1OC 131937 ANVXBTSSFGHHBD-UHFFFAOYSA-N 228.269 1.881 0 50 BDAA Cc1cc(CN2CCC[C@@]23CCCNC3=O)on1 2356133766 CEWSSRHYKLHCEX-CYBMUJFWSA-N 249.314 1.228 0 50 BDAA COc1nccn2c(-c3ccoc3)cnc12 2356141918 WFKZCZDLIGCHMA-UHFFFAOYSA-N 215.212 1.998 0 50 BDAA CCOC(=O)N1CCC(N[C@@H](C)COC)CC1 3683624 JSULWGMBORVTHV-JTQLQIEISA-N 244.335 1.232 0 50 BDAA CC(C)[C@@H](C(=O)O)n1nnc2ccccc2c1=O 3883080 CIDCLWSSRNYIAH-JTQLQIEISA-N 247.254 1.073 0 50 BDAA CCOC(=O)[C@H](N)CCc1ccccc1 55160916 WFLQXECQLHZKMV-LLVKDONJSA-N 207.273 1.510 0 50 BDAA in-vitro CC1(C)NCC[C@H]1NCCNc1cccnc1 67725158 KXPYRLJNTZKEHN-GFCCVEGCSA-N 234.347 1.224 0 50 BDAA COc1cccc(F)c1[C@H]1OC(=O)NC1=O 27869569 UFKAYRNOYLAMAV-MRVPVSSYSA-N 225.175 1.142 0 50 BDAA C[C@H](OC(C)(C)C)[C@@H]1CN2CCC[C@H]2CN1 309153890 MOQSXZMCEOQADU-SRVKXCTJSA-N 226.364 1.626 0 50 BDAA Cc1ccccc1N1CCN(CCCN)CC1 33854476 IKZPKNILUZZSBA-UHFFFAOYSA-N 233.359 1.466 0 50 BDAA CC(C)(C)OC(=O)N[C@@H]1CC[C@H]2CNC[C@H]2C1 35248135 MAKONFGDMPDBED-HBNTYKKESA-N 240.347 1.899 0 50 BDAA CCOc1ccc(Cc2nnn[nH]2)cc1OCC 4751599 YZBDWFFJKWVARQ-UHFFFAOYSA-N 248.286 1.588 0 50 BDAA Cc1nccn1CCN(C)Cc1cccnc1N 216493941 ZJPAFTSIKIZKNR-UHFFFAOYSA-N 245.330 1.301 0 50 BDAA C=CC(=O)N1CCC[C@@H](c2cnn(C)c2)C1 328598334 LKUNQBRUHJVYBA-SNVBAGLBSA-N 219.288 1.312 0 50 BDAA CC(C)CCc1nc(O)c2c(n1)CNCC2 77407237 PMBNUAICOQGOSG-UHFFFAOYSA-N 221.304 1.417 0 50 BDAA CCCCOCCOC(=O)[C@@H]1CCCN1 40950896 SMTZXFMSHIQZOZ-JTQLQIEISA-N 215.293 1.098 0 50 BDAA CO[C@@H]1CCC[C@H]1NC(=O)c1cc(F)c[nH]1 335580407 WIQZFILQEPZLAH-PSASIEDQSA-N 226.251 1.451 0 50 BDAA CC(C)[C@H](NC(=O)c1cnc[nH]1)c1nccn1C 223329949 LUPCKMHZDZCJDJ-JTQLQIEISA-N 247.302 1.270 0 50 BDAA CC[C@@H](C(=O)O)N1CCc2c(cccc2OC)C1 263579401 UQFBLLKZZVIBLN-LBPRGKRZSA-N 249.310 1.917 0 50 BDAA COc1ccc(CC(=O)CC(=O)O)cc1 149158357 WAIHFFYNUFCGES-UHFFFAOYSA-N 208.213 1.282 0 50 BDAA CCOC(=O)c1[nH]c2ccccc2c1CN 238289015 MUZFHQVGAZXVAY-UHFFFAOYSA-N 218.256 1.803 0 50 BDAA C[C@@H]1CN(c2ccncc2)C[C@@]1(O)C1CC1 91707457 AQOCLVDSMLWRGG-MFKMUULPSA-N 218.300 1.679 0 50 BDAA O=C(O)Cc1ccnc(F)c1C(F)(F)F 238696096 LBCGQEAXGZKUQR-UHFFFAOYSA-N 223.125 1.867 0 50 BDAA CCc1occc1C(=O)N[C@@](C)(CC)C(=O)O 234166462 QWPSGWZGFMARIE-LBPRGKRZSA-N 239.271 1.825 0 50 BDAA COCC1(CNC(=O)COC(C)C)CCC1 336649455 DFRGETGLGWKEIS-UHFFFAOYSA-N 229.320 1.344 0 50 BDAA C/C=C(\C)c1nc(-c2cnn(C)c2)no1 269293092 PAEWPRBMGJWXDL-QPJJXVBHSA-N 204.233 1.893 0 50 BDAA CO[C@H]1COC[C@@H]1Nc1ncnc2ccccc12 290697653 NBPPLWUWICOROL-RYUDHWBXSA-N 245.282 1.456 0 50 BDAA CC(=O)N1CC[C@H](CCC(=O)O)[C@@H](C)C1 872324763 OATUADANJMRUDQ-WPRPVWTQSA-N 213.277 1.356 0 50 BDAA O[C@@H]1CCCN(c2ncc(Cl)cc2F)C1 86711387 OTIMKCZGFSTKEP-MRVPVSSYSA-N 230.670 1.835 0 50 BDAA O=C(O)c1cc2cc(Br)ccn2n1 95707782 FFUOCWOSRKGHRR-UHFFFAOYSA-N 241.044 1.795 0 50 BDAA in-vitro CC(C)(C)OC(=O)N[C@@H]1CC[C@H]2CNC[C@H]21 95938339 HODGRZURVLFVKM-IVZWLZJFSA-N 226.320 1.509 0 50 BDAA in-vitro c1coc(-c2nnn(CC[C@H]3CCCO3)n2)c1 276114726 WQLIGMOHULHTMP-SECBINFHSA-N 234.259 1.502 0 50 BDAA O=C(CCc1ccncc1)Nc1cnns1 189586098 AISWXRIBSIPPOO-UHFFFAOYSA-N 234.284 1.504 0 50 BDAA O=C(Cc1ccc(O)c(Cl)c1)N1CC=CC1 909996795 UCRIKOIULYGEPR-UHFFFAOYSA-N 237.686 1.987 0 50 BDAA NC(=O)c1cc(-c2ccnnc2)ccc1Cl 1875247531 IZXFUHLBWKXHDP-UHFFFAOYSA-N 233.658 1.896 0 50 BDAA CC(C)(C)OC(=O)N1CCO[C@H]2CC[C@H]1[C@@H]2O 306502413 ORRRMIVPONXXNG-GUBZILKMSA-N 243.303 1.146 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1C[C@H]2OC[C@H]1[C@@H]2CF 307529814 PIFHSYTZDQNYFA-XHNCKOQMSA-N 231.267 1.590 0 50 BDAA c1ccc2c(OCc3nnn[nH]3)cccc2c1 4866556 ZOUHFUDOGXYVSV-UHFFFAOYSA-N 226.239 1.932 0 50 BDAA Cc1ccc(F)c(NC(=O)CCC(=O)O)c1 6742332 CHWRAGGSWHBHFW-UHFFFAOYSA-N 225.219 1.937 0 50 BDAA in-vitro CSCCCCNC(=O)[C@@H]1CCC[C@H](N)C1 158410618 OHSLLOJTRULSBC-MNOVXSKESA-N 244.404 1.763 0 50 BDAA Nc1nc(Cl)cnc1Br 32915138 BOLCKGGORFPPJC-UHFFFAOYSA-N 208.446 1.475 0 50 BDAA in-vitro C[C@]12C[C@@H]1CN(c1nc(C(N)=O)cs1)C2 1772808008 DXXICSVIAYVLQC-LHLIQPBNSA-N 223.301 1.088 0 50 BDAA CC(C)CC(=O)N1CCN(c2ccccn2)CC1 12382083 JRTSNDKNWHZLPQ-UHFFFAOYSA-N 247.342 1.776 0 50 BDAA NCCN1CCC(Cc2ccccc2)CC1 19367229 PCNDXYHWLSHXMV-UHFFFAOYSA-N 218.344 1.900 0 50 BDAA in-vitro O=C(O)[C@@H]1CCCN(C(=O)c2ccccc2)C1 182857 BVUJBJCCSDLXPU-LLVKDONJSA-N 233.267 1.623 0 50 BDAA in-vitro COc1ccc(Br)cc1CO 56493 HAOOGRLZVQWDBY-UHFFFAOYSA-N 217.062 1.950 0 50 BDAA in-vitro CCC(CC)(CO)C(=O)NC[C@H]1CCCOC1 408522037 CCDMMSDDOVAYDL-LLVKDONJSA-N 243.347 1.328 0 50 BDAA Cn1nc(N)c2cc(Br)ccc21 15020403 BKBSBRJIGMVBFM-UHFFFAOYSA-N 226.077 1.918 0 50 BDAA in-vitro C=CC(=O)N1c2ccccc2C(=O)N2CCC[C@H]21 863971296 NPNRLNAYSWESRX-GFCCVEGCSA-N 242.278 1.781 0 50 BDAA C=CC(=O)N[C@H]1CCO[C@@H](c2ccncc2)C1 863971593 ZZWUXNNBVHGWAO-NWDGAFQWSA-N 232.283 1.604 0 50 BDAA C=CC(=O)NC1CC(O)(c2ccc(F)cc2)C1 1875375348 AGKYJYHDBHCICP-UHFFFAOYSA-N 235.258 1.478 0 50 BDAA C=CC(=O)N1CC[C@H](c2cccnc2OC)C1 888098427 FQJPQBCGQQLMPW-JTQLQIEISA-N 232.283 1.592 0 50 BDAA C=CC(=O)N[C@H]1CCCC[C@H]1c1ccnn1C 1776004429 RSHNHTXIJCSXIN-MNOVXSKESA-N 233.315 1.749 0 50 BDAA CC1=CCC[C@@H](C)[C@@H]1CNCc1ncnn1C 152611392 OWMKWDJAEDGDTD-VXGBXAGGSA-N 234.347 1.897 0 50 BDAA C[C@H](NC(=O)c1ccsc1)c1ncnn1C 276397616 BSDOWJXUUREKGC-ZETCQYMHSA-N 236.300 1.368 0 50 BDAA CC[C@H](C)[C@H](NC(=O)C1(COC)CC1)C(=O)O 426666996 MORDQQZUAIIWIL-IUCAKERBSA-N 243.303 1.029 0 50 BDAA Cc1ncc(C)c(N[C@@H]2CCC[C@H]2N(C)C)n1 823727364 NFXCXPZVHSXFIY-VXGBXAGGSA-N 234.347 1.988 0 50 BDAA CS(=O)(=O)N1CCc2ccccc2C1 29522 FKKMAKWPSSRSFE-UHFFFAOYSA-N 211.286 1.004 0 50 BDAA COC(=O)N1N=C(C)C[C@]1(O)c1cccnc1 248793 HOLZKRYIPNMDOI-NSHDSACASA-N 235.243 1.075 0 50 BDAA CNC(=O)[C@@H](C)Oc1cccc(Cl)c1 472145 KMQUNGDYQQOJBO-SSDOTTSWSA-N 213.664 1.853 0 50 BDAA Cc1ccc(OCC(=O)N2CCCC2)cc1 584330 BTZXCNBLVVTTQY-UHFFFAOYSA-N 219.284 1.996 0 50 BDAA Cc1ccccc1CNCCCN1CCOCC1 2518408 FCMLIHBRXOFVFY-UHFFFAOYSA-N 248.370 1.807 0 50 BDAA CCS(=O)(=O)NCCCCc1ccccc1 2819572 NTYHJQRJMBOSJF-UHFFFAOYSA-N 241.356 1.949 0 50 BDAA CCNC(=O)C(=O)Nc1cccc2ccccc12 2864927 VDKGBNSEHSVYPR-UHFFFAOYSA-N 242.278 1.914 0 50 BDAA CCNC(=O)C(=O)Nc1ccc(C)c(Cl)c1 3002910 NFUUDQXBGLQNFB-UHFFFAOYSA-N 240.690 1.723 0 50 BDAA O=C1N[C@@H](c2ccccn2)Nc2ccccc21 9607402 NTZOOVUEDABBOI-LBPRGKRZSA-N 225.251 1.936 0 50 BDAA CC(=O)c1sc(N)nc1C(F)(F)F 66054732 WATJHCODYKTHLP-UHFFFAOYSA-N 210.180 1.947 0 50 BDAA CN1C(=O)[C@H](N)c2cccc(C(F)(F)F)c21 66323475 WOIOSHZXTSVCLO-SSDOTTSWSA-N 230.189 1.682 0 50 BDAA CN(N)c1nc(C(F)(F)F)nc2ccccc12 1383132 UUJOZBHIVVREQK-UHFFFAOYSA-N 242.204 1.959 0 50 BDAA Cn1cc(C(F)(F)F)nc1[C@H]1CCCNC1 238860518 ZPUMPEAGLZCEBQ-ZETCQYMHSA-N 233.237 1.906 0 50 BDAA CNC(=O)N1CC=C(c2ccccc2F)C1 334625240 DCOIMNBPTSTPET-UHFFFAOYSA-N 220.247 1.864 0 50 BDAA COC(=O)C1=C(C(=O)OC)[C@H]2C=C[C@H]1[C@H]1C=C[C@H]12 226883652 PPINETRWBOZSGM-JXUBOQSCSA-N 246.262 1.247 0 50 BDAA Cc1n[nH]cc1-c1c(C)nn(CCC(N)=O)c1C 426534428 HWIKFEYMYIUFGS-UHFFFAOYSA-N 247.302 1.074 0 50 BDAA CC(C)(C)OC(=O)NCC1(CN)CC(F)C1 95743175 VLFFYQYFYLJQHF-UHFFFAOYSA-N 232.299 1.588 0 50 BDAA Cc1c(S(N)(=O)=O)sc2ccc(F)cc12 91696059 VJROMBCJDSOQNS-UHFFFAOYSA-N 245.300 1.996 0 50 BDAA C[C@@]1(CN)CCN1C(=O)OCc1ccccc1 261506971 DCIYOSFLNTUNRE-ZDUSSCGKSA-N 234.299 1.746 0 50 BDAA CC(C)S(=O)(=O)NCc1cc(C2CC2)on1 534588871 WHWFZKSCJQIJMP-UHFFFAOYSA-N 244.316 1.380 0 50 BDAA CN(CC1(CO)CCCC1)C(=O)c1cncnc1 584902764 SGJRVWBRSYQIKS-UHFFFAOYSA-N 249.314 1.101 0 50 BDAA CCc1noc(CCN[C@@H](C)Cn2ccnc2)n1 670456266 MMTDYEZFFPPAAX-JTQLQIEISA-N 249.318 1.049 0 50 BDAA COC(=O)c1ncn2c1N[C@H](C(F)(F)F)CC2 685944062 ZDORQPXJTCVTAP-YFKPBYRVSA-N 249.192 1.416 0 50 BDAA C[C@@H]1C[C@@H]1C(=O)c1nc(C(=O)O)cs1 757126340 VXSODXWAHMVKNG-UHNVWZDZSA-N 211.242 1.680 0 50 BDAA CCc1noc(CN2C[C@H](C)OC[C@H]2C)n1 241515718 OHKWCLHVBPXGBH-BDAKNGLRSA-N 225.292 1.241 0 50 BDAA CCOC(=O)c1ccc2nccc(N)c2c1 91692880 SDKZZVMTGSJGDB-UHFFFAOYSA-N 216.240 1.994 0 50 BDAA in-vitro CC(C)[C@@H](O)CN[C@@H](C)c1csnn1 398353338 YLTQELYTNXWYDP-CBAPKCEASA-N 215.322 1.206 0 50 BDAA O=C1CO[C@@H](c2cccc(Cl)c2)CN1 170641481 CPTVUNGJWARTTL-SECBINFHSA-N 211.648 1.528 0 50 BDAA in-vitro CCn1cc(OCc2nnc(C)n2CC)cn1 193556854 MQOKOXMRYHGIJD-UHFFFAOYSA-N 235.291 1.402 0 50 BDAA CC[C@@H](C)Cn1nc(SC)[nH]c1=O 194578294 GELNQMPZSANFLY-ZCFIWIBFSA-N 201.295 1.339 0 50 BDAA C[C@H]1NC(=O)N(CCc2ccccc2)C(=O)[C@@H]1C 1615548066 LFCLMUNIQIMFDG-GHMZBOCLSA-N 246.310 1.806 0 50 BDAA C=CC(=O)N1C[C@@H]2C[C@H]3C[C@H]2[C@@H]1[C@@H]3OC 306867770 QAJSODZKDUSVSK-LMZXYNMPSA-N 207.273 1.054 0 50 BDAA Cc1cccc(C(=O)N2CCC(C(N)=O)CC2)c1 255976 VSYPROQBASLXDK-UHFFFAOYSA-N 246.310 1.333 0 50 BDAA O=C(c1n[nH]c2c1CCC2)N1CC[C@H]2CCC[C@H]21 428156845 WZYPDXHSTUTVAG-BXKDBHETSA-N 245.326 1.913 0 50 BDAA CNc1nc(C)c(C)c(OC(=O)N(C)C)n1 6069079 GTKRZJVAXAQBMB-UHFFFAOYSA-N 224.264 1.196 0 50 BDAA in-vitro COC(=O)/C=C/c1ccc(OC)c(O)c1 6018515 JTLOUXXZZFFBBW-GQCTYLIASA-N 208.213 1.587 0 50 BDAA biogenic,in-vitro Cc1cc(=O)cc(C)n1-[n+]1ccccc1C 5420171 KQPAZMVVPBLZPK-UHFFFAOYSA-N 215.276 1.372 0 50 BDAA COC(=O)C1=C(C)N(C2CCCCC2)C(=O)C1 12341705 UYXIQNHXDHUPAM-UHFFFAOYSA-N 237.299 1.998 0 50 BDAA CCCNC(=O)c1c(O)[nH]c2ccccc2c1=O 17044120 MBDBECRYUXJQIQ-UHFFFAOYSA-N 246.266 1.374 0 50 BDAA COc1cc(OC)c2cc(C(=O)O)[nH]c2c1 2582712 GDCKIKSQIWWVNR-UHFFFAOYSA-N 221.212 1.883 0 50 BDAA in-vitro O=C(NC1CCCCCC1)C1CCNCC1 2585089 XKUDHOSLXFVHIT-UHFFFAOYSA-N 224.348 1.825 0 50 BDAA in-vitro C[C@@H](C(=O)O)N1CCCc2ccccc21 11851972 VLGXALUOFZHZQH-VIFPVBQESA-N 205.257 1.912 0 50 BDAA in-vitro O=C1C[C@@H](C(=O)O)c2cc(F)ccc2N1 19088984 PXJPYWRFHOWZQA-SSDOTTSWSA-N 209.176 1.336 0 50 BDAA in-vitro CN1CCC[C@@H](c2nc(-c3ccncc3)no2)C1 1248066504 VTWFYPXCLNLXLT-LLVKDONJSA-N 244.298 1.941 0 50 BDAA COC(=O)c1nn(C2CC2)cc1Br 1848350476 LDVYZHUTQRAAJN-UHFFFAOYSA-N 245.076 1.767 0 50 BDAA CC(C)(C)OC(=O)N[C@@H]1COC(C)(C)C1=O 1857782241 XMPVJBJEKXBEGX-SSDOTTSWSA-N 229.276 1.258 0 50 BDAA CC(=O)Nc1cnccc1C(=O)N1CC=CCC1 952879850 AEPBGKYSEULXSK-UHFFFAOYSA-N 245.282 1.442 0 50 BDAA Cn1ccnc1NC(=O)c1ccnc2c1CCC2 1875294902 YGBQMFSSQMIKGG-UHFFFAOYSA-N 242.282 1.556 0 50 BDAA C=CC(=O)NCc1ncccc1-n1cccn1 1875366631 CPEAVTMXLRVCQV-UHFFFAOYSA-N 228.255 1.070 0 50 BDAA C=CC(=O)N[C@@H]1CCC[C@]23OCC[C@@H]2C[C@@H]13 1775996972 OROHDPXEUNKNGI-XZUYRWCXSA-N 221.300 1.636 0 50 BDAA Cc1nc2ccccc2c(C(=O)O)c1C(=O)O 53704 BQGFRFCKVQNHEC-UHFFFAOYSA-N 231.207 1.940 0 50 BDAA biogenic,in-vitro CN(C)C(=O)COc1ccc2ccc(=O)oc2c1 82429 KZHLZISGFMVTNM-UHFFFAOYSA-N 247.250 1.260 0 50 BDAA biogenic Nc1ncc2c(n1)C[C@H](c1ccccc1)CC2=O 173145 QNFZGNPBBNOUBH-JTQLQIEISA-N 239.278 1.972 0 50 BDAA CSCC[C@H](C(=O)O)n1c[n+]([O-])c(C)c1C 2074701 VSFLHMWGTMRKNN-SECBINFHSA-N 244.316 1.117 0 50 BDAA c1csc(-c2nn3cnnc3s2)c1 4487532 OSKKKWHNHWUAGG-UHFFFAOYSA-N 208.271 1.914 0 50 BDAA COC(=O)c1cc(=O)[nH]c2ccc(C)cc12 4702254 FXUKMRNPWWIZRT-UHFFFAOYSA-N 217.224 1.623 0 50 BDAA Cc1c(C(=O)O)nnn1-c1ccc(Cl)cc1 4943149 GLIXWOIQQBKVGQ-UHFFFAOYSA-N 237.646 1.927 0 50 BDAA Cc1ccc(F)c(NS(C)(=O)=O)c1 6726839 UVAIHYNZUZDQIA-UHFFFAOYSA-N 203.238 1.506 0 50 BDAA CC1(C)CC(C(=O)O)CC(C)(C)N1[O] 100030119 CYQGCJQJIOARKD-UHFFFAOYSA-N 200.258 1.686 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@H]2CC[C@H](N)[C@H]2C1 101346058 VMUXGMBHACBHJJ-GUBZILKMSA-N 226.320 1.591 0 50 BDAA O=C(CN1CCOCC1)c1c[nH]c2ccccc12 20790490 RMPYPIVZYUDLIM-UHFFFAOYSA-N 244.294 1.683 0 50 BDAA Cc1cc(C(=O)N2C[C@H](O)CC[C@@H]2C)ns1 422026984 GQVKQBYCBCXNBF-IONNQARKSA-N 240.328 1.437 0 50 BDAA Cc1nc(CN2CCCC[C@@H]2C[C@@H](C)O)no1 123778631 NXGLFTZZJUUDDP-MWLCHTKSSA-N 239.319 1.503 0 50 BDAA Cn1c(N2CCOCC2)c(C=O)c2ccccc21 4052052 NHXLYFAZQBNRGO-UHFFFAOYSA-N 244.294 1.827 0 50 BDAA C=CC(=O)N1CCN=C(O)[C@@H]1c1cccs1 328599159 QCRXNOHEGDIBRG-JTQLQIEISA-N 236.296 1.774 0 50 BDAA NC(=O)CCc1nc(C2CCCC2)no1 123205878 ABQFYCDZGNFHQT-UHFFFAOYSA-N 209.249 1.145 0 50 BDAA Oc1cc2c(nn1)CN(Cc1ccccc1)C2 72221098 HOJRLYJRAQKDLL-UHFFFAOYSA-N 227.267 1.698 0 50 BDAA CC[C@@H](C)[C@@H]1NC(=O)c2ccccc2NC1=O 36575619 VKZICKDDJSFAAG-KCJUWKMLSA-N 232.283 1.783 0 50 BDAA C[C@H](N[C@H]1C[C@@H](O)C1(C)C)c1cc2n(n1)CCC2 333935723 JUGXRVGOVFEFRK-TVYUQYBPSA-N 249.358 1.639 0 50 BDAA CCS(=O)(=O)C[C@@H](C)Nc1cc(C)ccn1 129149496 SPNYIWJQVQWRCI-SNVBAGLBSA-N 242.344 1.625 0 50 BDAA CC[C@@H]1CN(c2ncc(F)cn2)CCS1 334803001 BUCNFQBUSALHPX-SECBINFHSA-N 227.308 1.948 0 50 BDAA OC1[C@]23CCC[C@]2(C3)C(O)[C@@]23CCC[C@@]12C3 44144006 OOCVEKZQVWCOPA-XBJBOSPKSA-N 220.312 1.843 0 50 BDAA CCC(=O)NCC(=O)N[C@@H](C)c1ccccc1 49081189 WXIRFSGJQCQPHM-JTQLQIEISA-N 234.299 1.390 0 50 BDAA c1cn(Cc2cscn2)c(C2CCNCC2)n1 96032252 KNMNYNDEQVNTEP-UHFFFAOYSA-N 248.355 1.855 0 50 BDAA CC(=O)[C@H]1[C@H]2CN(C(=O)OC(C)(C)C)C[C@H]21 242750690 ZWCSPNASTQNGJH-ILWJIGKKSA-N 225.288 1.688 0 50 BDAA CCO[C@H](C)C(=O)Nc1nnc(CC)s1 298484140 XTXBZWHDLUXPNH-ZCFIWIBFSA-N 229.305 1.464 0 50 BDAA Cn1cncc1C(=O)NC1(C2CC2)CC1 534590810 DYOJUCBUUUYRTI-UHFFFAOYSA-N 205.261 1.093 0 50 BDAA Nc1ccc(C(F)(F)F)nc1CC(=O)O 263624746 TWDSBGHSUQKAQX-UHFFFAOYSA-N 220.150 1.310 0 50 BDAA Cc1cc(C)nc(N(C)Cc2c[nH]nc2C)n1 631323154 XLVVJNCJMKOIMI-UHFFFAOYSA-N 231.303 1.761 0 50 BDAA COC(=O)[C@@H]1C[C@H](N)CC[C@H]1C(C)(C)C 725359749 QJYMWZOGCQSWAG-OPRDCNLKSA-N 213.321 1.949 0 50 BDAA CCc1onc(-c2ncc[nH]2)c1C(=O)O 675058232 YLUAJEDPMBETBL-UHFFFAOYSA-N 207.189 1.325 0 50 BDAA Cc1cc(NCc2n[nH]c(C)c2C)nc(CO)n1 1348300887 BKKKGEZGWFNUFZ-UHFFFAOYSA-N 247.302 1.229 0 50 BDAA CC[C@H]1CC[C@H](C)N1C(=O)CCS(C)(=O)=O 408093234 NVSPKTXGYZDLDL-UWVGGRQHSA-N 247.360 1.211 0 50 BDAA Cn1cncc1-c1ccc(C(=O)O)cc1 90686224 VRUJRMUIEJAVSP-UHFFFAOYSA-N 202.213 1.785 0 50 BDAA in-vitro COC(=O)c1ccnc(Br)c1N 79066830 LFIVXETXQXFVHS-UHFFFAOYSA-N 231.049 1.213 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1C[C@H]2CC(=O)[C@H]1C2 100076693 GMFUILAFZFPFJH-HTQZYQBOSA-N 211.261 1.585 0 50 BDAA in-vitro O=C(N[C@@H]1CCCNC1)c1ccc(Cl)nc1 170676269 FGCKIDPVYDGAAP-SECBINFHSA-N 239.706 1.217 0 50 BDAA NC(=O)[C@@H]1CCCN1CCCCc1ccccc1 186569560 MVJFOOQHPWZLKM-AWEZNQCLSA-N 246.354 1.959 0 50 BDAA O=C(Nc1cccc2[nH]ccc12)[C@H]1CNCCO1 187321134 QBLMWMBDMCIWOC-GFCCVEGCSA-N 245.282 1.095 0 50 BDAA CO[C@@H]1C[C@@H](c2ncc[nH]2)N(Cc2cnc[nH]2)C1 643855887 NTOJZQCJPZIHOO-MNOVXSKESA-N 247.302 1.095 0 50 BDAA c1ccc(CCn2cc(C3CC3)nn2)nc1 656449883 QZSIDCQXMFDRTM-UHFFFAOYSA-N 214.272 1.793 0 50 BDAA COC(=O)[C@@H]1CCC(=O)N(C)[C@H]1c1ccccc1 398516 YCXCIUKOKIRFJZ-YPMHNXCESA-N 247.294 1.769 0 50 BDAA COC[C@H]1CCN(Cc2ccc3c(c2)OCO3)C1 215142546 XTWSWWULBDEOAK-LBPRGKRZSA-N 249.310 1.884 0 50 BDAA CN(C)C(=O)Cn1ccnc1-c1cccnc1 1875240647 DDIJXJDPKNDTOU-UHFFFAOYSA-N 230.271 1.033 0 50 BDAA Cc1ccc([C@@H](N)[C@H](O)C2CC2)cc1F 308998758 YHKHHRXILMHBRN-VXGBXAGGSA-N 209.264 1.905 0 50 BDAA O=C(OCc1ccccc1)N1CC2=NOC[C@@H]2C1 150095942 HDIIBLIJJMGOKC-NSHDSACASA-N 246.266 1.641 0 50 BDAA in-vitro C[C@@H](O)COC(=O)c1cc2ccncc2s1 838178149 JLLKZYJQYQRCLH-SSDOTTSWSA-N 237.280 1.834 0 50 BDAA CCOC(=O)C1(N)Cc2ccccc2C1 34519783 QDBFVFBOZSMMSV-UHFFFAOYSA-N 205.257 1.046 0 50 BDAA biogenic,in-vitro c1cc2c(cc1C1[N@@]3CCC[N@]13)OCO2 1857525452 FPJQMANNPPUASE-CHWSQXEVSA-N 204.229 1.350 0 50 BDAA CCCNC(=O)[C@H](C)Oc1ccc(OC)cc1 11637051 NMMVPIWCZSHDCJ-JTQLQIEISA-N 237.299 1.989 0 50 BDAA C[C@H](NC(=O)CN(C)C)c1ccccc1 12383847 NODTZVZPWQRRRL-JTQLQIEISA-N 206.289 1.425 0 50 BDAA COc1cc(C)c(S(=O)(=O)N(C)C)cc1C 15525016 IPEJCAMHYLHJFC-UHFFFAOYSA-N 243.328 1.562 0 50 BDAA OC/C(Br)=C/Br 2584386 WMKYSVJWQJOFAN-IWQZZHSRSA-N 215.872 1.610 0 50 BDAA CC(C)NC(=O)[C@@H](C)Oc1ccccc1 373236 CJQJEYZBOXGIRB-SNVBAGLBSA-N 207.273 1.979 0 50 BDAA CCCC[C@H](COC)NC(=O)[C@H]1C[C@H]1C(=O)O 262377220 HRBZRHKMXRDYKY-KXUCPTDWSA-N 243.303 1.029 0 50 BDAA COC(=O)C1(N(C(=O)C(F)F)C2CC2)CCC1 585124993 CLEXBKNMSXDECP-UHFFFAOYSA-N 247.241 1.338 0 50 BDAA C=CC(=O)N1CCC2(CCC2)[C@H](C(=O)O)C1 1857787037 YUUIBBSQMNMHKY-VIFPVBQESA-N 223.272 1.276 0 50 BDAA COC(=O)n1c(=N)[nH]c2c(C)cccc21 1857779997 QWSJYNCXNJQOBX-UHFFFAOYSA-N 205.217 1.372 0 50 BDAA CNc1cc(CNc2nnc(C)c(C)n2)ccn1 895255605 HVHQOZKYRKOMOL-UHFFFAOYSA-N 244.302 1.537 0 50 BDAA CCOC(=O)c1cc(C(=O)N(CC)CC)[nH]n1 1775985635 ZHKURNRZCCBCJL-UHFFFAOYSA-N 239.275 1.068 0 50 BDAA O=C(O)C1(C(=O)NCc2ccc(Cl)o2)CC1 309635975 SMRZRYXGTNLOAB-UHFFFAOYSA-N 243.646 1.414 0 50 BDAA CC(=O)c1onc(C(=O)Nc2ccccc2)c1N 4754067 HYDZGAHBRFCWLJ-UHFFFAOYSA-N 245.238 1.712 0 50 BDAA Cn1nccc1CNC[C@@]12CCCN[C@@H]1CCC2 2325777527 JCGWYYQHMCHYTM-ZIAGYGMSSA-N 248.374 1.432 0 50 BDAA c1cc(N2CCNCC2)c2ncncc2c1 138099232 WUOMFIBXTAXXRP-UHFFFAOYSA-N 214.272 1.039 0 50 BDAA Cc1nn(Cc2ccccc2)c(=S)[nH]c1=O 52446 BEYSPVPEIYBAFO-UHFFFAOYSA-N 233.296 1.658 0 50 BDAA CC(=O)c1c(O)cc(O)c(C(C)=O)c1O 157843 PIFFQYJYNWXNGE-UHFFFAOYSA-N 210.185 1.209 0 50 BDAA biogenic,in-vitro CCc1nnc(NC(=O)c2ccco2)s1 175622 MPQHKLRASOLBSH-UHFFFAOYSA-N 223.257 1.946 0 50 BDAA Cc1ccc(C(=O)O)cc1N1C(=O)CCC1=O 187394 DXWXNJRVULDSKE-UHFFFAOYSA-N 233.223 1.347 0 50 BDAA CCc1nnc2sc(-c3cc(C)n[nH]3)nn12 22504005 CAOQKQYJVXCHOR-UHFFFAOYSA-N 234.288 1.447 0 50 BDAA CN1CCNC(=O)c2cc(Cl)ccc21 39207893 MTFOMAOAYUYRTR-UHFFFAOYSA-N 210.664 1.520 0 50 BDAA COc1ccc2nc(SCC(N)=O)[nH]c2c1 5045417 NJWPPUBETYAOLQ-UHFFFAOYSA-N 237.284 1.149 0 50 BDAA Cc1cc(=NC(=O)[C@H]2C[C@@H]2C(F)F)cc[nH]1 334841715 QJSOCWPEGWHQOL-IUCAKERBSA-N 226.226 1.652 0 50 BDAA COCCn1cnc2scc(C)c2c1=O 32565465 CGSKOLZVOBMICA-UHFFFAOYSA-N 224.285 1.413 0 50 BDAA CCO[C@@H]1C[C@H](N(C)C[C@@H](O)COC)C1(C)C 127042956 OSTWVPVNCLPQQW-GRYCIOLGSA-N 245.363 1.129 0 50 BDAA O=C(NCc1ccco1)N[C@@H]1CC[C@H](F)C1 334170553 BGMHFYIJWCBTDY-DTWKUNHWSA-N 226.251 1.969 0 50 BDAA Cc1[nH]nc(CN2CC[C@H](N)C[C@H]2C)c1Cl 426683713 DHLDKMDEDNSNNK-APPZFPTMSA-N 242.754 1.683 0 50 BDAA CC(=O)NCc1ccc(-c2ccncc2)nc1 426584047 QLZNCOMEFYTGBF-UHFFFAOYSA-N 227.267 1.780 0 50 BDAA O=C(OCc1ccccc1)[C@H]1CC[C@@H](O)C1 95705098 RDUCOWDKAANTQZ-NWDGAFQWSA-N 220.268 1.891 0 50 BDAA in-vitro C[C@@H]1NC(=S)N([C@@H]2CCC3(CC3)C2)C1=O 2325799081 SWMSINBMWMVRJU-JGVFFNPUSA-N 224.329 1.424 0 50 BDAA CO[C@H]1CCN(C(=O)CN2CCCCCC2)C1 584896329 DRXUHXSXDKLMLD-LBPRGKRZSA-N 240.347 1.110 0 50 BDAA CCc1nc(Cc2ncccc2C)n(CCO)n1 828778559 YXFQQUJFCDXNMD-UHFFFAOYSA-N 246.314 1.127 0 50 BDAA Cc1cncnc1N(C)Cc1ncccn1 895063847 ZNOUPKICHDTGPH-UHFFFAOYSA-N 215.260 1.211 0 50 BDAA C[C@@H]1CCCN(c2ncc(F)cn2)[C@H]1C(=O)O 300275984 YIZWCMBJNCCKGX-VXNVDRBHSA-N 239.250 1.305 0 50 BDAA O[C@H](CN[C@@H]1CCCSC1)c1ccco1 163970040 YLSIFOSJOWRYNU-NXEZZACHSA-N 227.329 1.798 0 50 BDAA COC1(c2noc(-c3cc(C)[nH]n3)n2)CCC1 273945209 INAJCQXDUGZNPE-UHFFFAOYSA-N 234.259 1.794 0 50 BDAA Cc1cc(C)nc(N2C[C@H](O)C(C)(C)C2)n1 279565628 UKHACEQXOGVZCJ-JTQLQIEISA-N 221.304 1.301 0 50 BDAA CCOC1CC(CCNC(=O)c2cc[nH]n2)C1 190780544 VBHTVRFVBZPMHK-UHFFFAOYSA-N 237.303 1.345 0 50 BDAA Cc1cc[nH]c1C(=O)OC[C@H]1CCCOC1 797908156 FJBWGEJAWAKJSE-JTQLQIEISA-N 223.272 1.907 0 50 BDAA Cc1noc(C(=O)N[C@@H]2C[C@@H](N)C23CCC3)c1C 1615555649 VXFXBQHUVLRXGY-NXEZZACHSA-N 249.314 1.291 0 50 BDAA Cc1cc(N2CC[C@@H]3C[C@@H]32)n2ncnc2n1 804688635 KYHWTFVTAHMKLS-BDAKNGLRSA-N 215.260 1.031 0 50 BDAA CCCOc1ccc(S(=O)(=O)N(C)C)cc1 11613801 LVSFYCLVTPFGIX-UHFFFAOYSA-N 243.328 1.726 0 50 BDAA C[C@@H]1CCC(=CC(=O)N2CCC[C@H]2C(=O)O)C1 1857532597 BTOVVNCAUQBAGP-KOLCDFICSA-N 237.299 1.808 0 50 BDAA CC(C)C[N@]1C[C@H]1C(=O)NCc1ccccc1 1857666539 ZUFUDKQKYLXYMI-XJKSGUPXSA-N 232.327 1.643 0 50 BDAA CC(C)(C)OC(=O)N1CCC[C@@H](O)C1 1436235 UIJXHKXIOCDSEB-MRVPVSSYSA-N 201.266 1.378 0 50 BDAA in-vitro O=C(O)CCCc1nc(-c2ccco2)no1 3882922 OYBFESAUWPXSBZ-UHFFFAOYSA-N 222.200 1.737 0 50 BDAA in-vitro CCC(=O)Nc1ccc(OCC(=O)O)cc1 6701943 LPNDUJJDIXNUBW-UHFFFAOYSA-N 223.228 1.499 0 50 BDAA in-vitro CC1(C)COC[C@@H]1NC(=O)c1cc(F)c[nH]1 335153993 VUPWOWXXCYXOPF-VIFPVBQESA-N 226.251 1.309 0 50 BDAA C[C@H](N)C(=O)N1CCC[C@@]2(CC=CCC2)C1 157332659 NSRDIFZCOPXXFO-AAEUAGOBSA-N 222.332 1.683 0 50 BDAA O=c1[nH]c2ccccc2c(=O)n1-c1cccnc1 15424705 QUHGRVIQZSFGLK-UHFFFAOYSA-N 239.234 1.074 0 50 BDAA O=C1CC[C@]2(c3ccccc3)NCCN12 19947111 YGADCQTZEQFSNS-LBPRGKRZSA-N 202.257 1.065 0 50 BDAA CC(C)(C)OC(=O)NOC(C)(C)C(=O)O 165255593 AESYYQZATCPWLX-UHFFFAOYSA-N 219.237 1.306 0 50 BDAA COCCOc1cccc2c1CCNC2 165309225 YNCJCDFLKIXMNL-UHFFFAOYSA-N 207.273 1.358 0 50 BDAA CCOC(=O)c1cnn(Cc2ccccc2)c1N 282734 SDKPSMKNXBQGQU-UHFFFAOYSA-N 245.282 1.690 0 50 BDAA in-vitro Cc1ccc(C(=O)NCCC(=O)O)cc1 11891648 MGMCLJIRNXMSQX-UHFFFAOYSA-N 207.229 1.200 0 50 BDAA in-vitro CC1(C)[C@H]2CC[C@]13CS(=O)(=O)[N@]1O[C@@]13C2 1857524350 GBBJBUGPGFNISJ-BBHBSTQDSA-N 229.301 1.100 0 50 BDAA COC[C@H](O)CS[C@H]1CCSC1 1875318768 VYFNSUOPEGFYPY-YUMQZZPRSA-N 208.348 1.232 0 50 BDAA C=CC(=O)NCCc1ccc2c(c1)COC2 888098781 OSUBFVIMBDKKAW-UHFFFAOYSA-N 217.268 1.562 0 50 BDAA Cc1ccoc1C(=O)N(C)[C@H]1C[C@@H](C(=O)O)C1 659228841 QGRPVYVSKSZRHO-DTORHVGOSA-N 237.255 1.523 0 50 BDAA Cc1ccnc(CN2CCC(CF)CC2)n1 336260120 WMQLVNIYRMKMQO-UHFFFAOYSA-N 223.295 1.967 0 50 BDAA COc1cc(C)[nH]c(=NC[C@@]2(C)CCOC2)n1 397296800 NHEWUBSLLBQVPB-GFCCVEGCSA-N 237.303 1.054 0 50 BDAA Cc1ccc2c(c1)C(=O)C[C@](O)(C(F)F)O2 62540 ZHZJTIIRJIZFDG-LLVKDONJSA-N 228.194 1.914 0 50 BDAA Cc1ccc(C)c(OCC(=O)n2cnnc2N)c1 92002 SMWMCSPQCPOPEV-UHFFFAOYSA-N 246.270 1.196 0 50 BDAA Cc1ccc(S(=O)(=O)n2ccc(C)n2)cc1 282289 FWOGFQSSKDRBID-UHFFFAOYSA-N 236.296 1.737 0 50 BDAA CC(C)N1CC[C@H](Nc2ccccc2)N1C=O 282685 ZIHZBIAQVPJQJI-CYBMUJFWSA-N 233.315 1.912 0 50 BDAA Cc1cc(C(=O)NCc2cccs2)no1 1053645 MIFAGBVWVHQZST-UHFFFAOYSA-N 222.269 1.975 0 50 BDAA Clc1ccc(NC[C@@H]2CCCO2)nn1 1325970 UBIWVJQIDOTSCO-ZETCQYMHSA-N 213.668 1.721 0 50 BDAA O=C1CCC(=O)N1OCCOc1ccccc1 2868282 BUVLNRFOYVPOHH-UHFFFAOYSA-N 235.239 1.146 0 50 BDAA N=c1[nH]nc(-c2ccc(-c3cccnc3)o2)[nH]1 2356161737 HPRHMERZBQOBQB-UHFFFAOYSA-N 227.227 1.539 0 50 BDAA N[C@@H](C(=O)O)c1cccc(Br)c1 3050410 MJPMYLPJAVQUQA-SSDOTTSWSA-N 230.061 1.534 0 50 BDAA in-vivo COc1ccc(-c2[nH]nc(O)c2CCN)cc1 4235059 OWNQZTXAACUVES-UHFFFAOYSA-N 233.271 1.292 0 50 BDAA O=C(O)[C@@H]1C[C@@H](Cc2ccc(F)c(F)c2)CN1 4241441 BTEOPQVSZPLYIX-KCJUWKMLSA-N 241.237 1.570 0 50 BDAA CCN(C(C)=O)[C@H](Cc1ccccc1)C(=O)O 111064801 DRDYBLRSRDRAKM-GFCCVEGCSA-N 235.283 1.551 0 50 BDAA CC(=O)NC12CC3(O)C[C@@](C)(C1)C[C@@](C)(C3)C2 100654530 YELHKTNKZVNEBK-IWMBGFJWSA-N 237.343 1.986 0 50 BDAA C[C@H]1CN(Cc2ccccc2CN)C[C@H](C)O1 21952924 OYLCGJSRLTUEOC-RYUDHWBXSA-N 234.343 1.755 0 50 BDAA CC1(C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N1 60285703 FSKBCFZVGSJXPH-GFCCVEGCSA-N 243.310 1.535 0 50 BDAA biogenic CSC[C@H](C)NCCCn1nc(C)nc1C 67908186 XHRPXYJPXOKNTK-VIFPVBQESA-N 242.392 1.626 0 50 BDAA C[C@H]1SCCN(CCCC(=O)O)[C@@H]1C 118534050 HZKIEGBFAXRMKI-RKDXNWHRSA-N 217.334 1.677 0 50 BDAA O=C(O)Cn1ccc(=O)c2cc(F)ccc21 26507939 MJZSMAZAUQLCLU-UHFFFAOYSA-N 221.187 1.225 0 50 BDAA C[C@@H]1CN(CCCCCF)C[C@H](CO)O1 252480673 CCHATHHODYUEIF-GHMZBOCLSA-N 219.300 1.208 0 50 BDAA O=c1[nH]c(=O)c2c(Cl)cc(Cl)cc2[nH]1 1428744 VTGDEPGOGCLOBK-UHFFFAOYSA-N 231.038 1.523 0 50 BDAA FC(F)Oc1ccccc1-c1nn[nH]n1 2537742 RPWGBNNXYCBHME-UHFFFAOYSA-N 212.159 1.468 0 50 BDAA O=C(NC[C@@H]1CCSC1)[C@@H]1CC1(F)F 336261411 AYUYAOGPWIAHFE-BQBZGAKWSA-N 221.272 1.511 0 50 BDAA CC[C@H](CNS(C)(=O)=O)Cc1ccccc1 71375431 RSJLKCVHYHIZBG-NSHDSACASA-N 241.356 1.805 0 50 BDAA Oc1cccc(O)c1I 32257174 BNJXHRMYHDWZKL-UHFFFAOYSA-N 236.008 1.702 0 50 BDAA in-vitro Cc1cnc(N2C[C@@H](F)C[C@H]2CO)s1 335909519 QAEYHWTUZOIYDH-YUMQZZPRSA-N 216.281 1.361 0 50 BDAA C[C@@H]1CN(Cc2cncc(F)c2)CCCO1 335961928 DEOOVAURVQOHEU-SNVBAGLBSA-N 224.279 1.832 0 50 BDAA Cc1cc(-c2ccc(N(C)C)nc2)c(O)nn1 426653041 XLMVIOUEXCOERJ-UHFFFAOYSA-N 230.271 1.619 0 50 BDAA Cc1c[nH]ccc1=NCCNC(=O)[C@@H]1CC1(C)C 426511691 NYSULZLLPVPZLJ-NSHDSACASA-N 247.342 1.386 0 50 BDAA CNC(=O)Nc1ccc(NC(C)=O)cc1 399682 DNBNPZMPGGMHEP-UHFFFAOYSA-N 207.233 1.396 0 50 BDAA CC(C)(O)Cn1ncnc1-c1cccn1C1CC1 670441139 HMOMURSVYQCFHI-UHFFFAOYSA-N 246.314 1.852 0 50 BDAA C[C@@H]1Nc2ccnn2[C@H](C)[C@@H]1CCC(=O)O 584879992 CBMOPDGKSHYFHW-DJLDLDEBSA-N 223.276 1.739 0 50 BDAA O=C(N[C@@]12COC[C@@H]1C2)[C@@H]1C[C@H]1c1ccncc1 1352388248 MYBFJJQWAQGCDY-FMSGJZPZSA-N 244.294 1.090 0 50 BDAA CCN(CCOC)C(=O)[C@@H]1CCCCCN1C 952868639 FPTWCDKWLRVKRC-LBPRGKRZSA-N 242.363 1.356 0 50 BDAA N[C@H](c1ccccc1)C1(O)C[C@@H]2CC[C@H](C1)N2 958527524 BQJPDRWPMQDARL-RBKKPWLPSA-N 232.327 1.332 0 50 BDAA Cc1cc(N)nc(O)c1Br 669370186 XQCGGIVYUHDBET-UHFFFAOYSA-N 203.039 1.440 0 50 BDAA Cc1cc(C(=O)N(C[C@H](C)O)C2CC2)ns1 585091182 XVCRFJPZZANMJQ-ZETCQYMHSA-N 240.328 1.437 0 50 BDAA C[C@H](N[C@H](C)C1CCC1)c1nnnn1C1CC1 192887643 XUGYQXJWABEJJF-BDAKNGLRSA-N 235.335 1.847 0 50 BDAA O=C(N1CCC1)N1CCC[C@@H](c2cc[nH]n2)C1 1775990244 WHNREWPPJWFYJS-SNVBAGLBSA-N 234.303 1.415 0 50 BDAA COCCNCCNC(=O)[C@@H]1CCC[C@H](C)C1 237296283 ULZBLAOVQLIGPQ-NWDGAFQWSA-N 242.363 1.165 0 50 BDAA CN(C)[C@@H]1CCN(C2CSCCSC2)C1 1506413785 VQMPZIAYMTUUTJ-SNVBAGLBSA-N 246.445 1.471 0 50 BDAA O=C(NCc1ccc(Cl)cc1)c1nc[nH]n1 13152881 VKXAVGLOVYSXOH-UHFFFAOYSA-N 236.662 1.388 0 50 BDAA COC(=O)[C@@H]1CCC[C@H]1NCc1cncs1 225397388 BGPNEJHQFYHRGZ-NXEZZACHSA-N 240.328 1.574 0 50 BDAA C[C@@H](CN(C)C)n1ccnc1-c1ccc(O)nc1 1875241271 SNRIYSLGLFGZOI-JTQLQIEISA-N 246.314 1.773 0 50 BDAA Cc1ccc(-c2nccn2[C@H]2COC[C@H]2O)cc1 1875248312 KCGWKJCYANMFIN-QWHCGFSZSA-N 244.294 1.791 0 50 BDAA CN(C)c1ncccc1-c1cnc2cccnn12 1875249828 DDETVYIRAKKWIK-UHFFFAOYSA-N 239.282 1.857 0 50 BDAA COC(=O)c1nc(N)sc1C(C)C 168171 YEJDFNBFDCUMAG-UHFFFAOYSA-N 200.263 1.635 0 50 BDAA in-vitro CC(=O)Nc1ccc(S)c2nonc12 2525317 FNYDOGDWHMLWTG-UHFFFAOYSA-N 209.230 1.470 0 50 BDAA in-vitro Cc1ccc(CNCC2(O)CCOCC2)c(C)c1 112717081 PAVRQJWOSJFNSP-UHFFFAOYSA-N 249.354 1.935 0 50 BDAA O=C(O)Cc1csc(-c2ccccn2)n1 3406149 GVNODPPFELQGRH-UHFFFAOYSA-N 220.253 1.832 0 50 BDAA in-vitro CN(C)C(=O)Nc1ccc2nsnc2c1 4845827 PCLPMOZUCKBXAR-UHFFFAOYSA-N 222.273 1.785 0 50 BDAA CC(C)(C)NC(=O)c1ccc(C(=O)O)cc1 35347387 RRMLWCYLXRTPCH-UHFFFAOYSA-N 221.256 1.913 0 50 BDAA in-vitro CN1CCC[C@](CO)(Cc2ccccc2)C1 12057374 GTYSNOQUAYECTF-AWEZNQCLSA-N 219.328 1.933 0 50 BDAA C[C@@H](Oc1ccc(F)cc1)C(=O)NC1CC1 12380570 CUSVRKPTLCXOON-MRVPVSSYSA-N 223.247 1.872 0 50 BDAA CN1C(=O)CC[C@@H](C(=O)O)[C@@H]1c1ccccc1 13718800 AHVBATBBFVYBGJ-PWSUYJOCSA-N 233.267 1.681 0 50 BDAA biogenic O=CN1CCN(Cc2ccccc2Cl)CC1 19636399 LFZBVQYQGTVYDK-UHFFFAOYSA-N 238.718 1.614 0 50 BDAA CCN(CC)C(=O)c1ccc(CN)cc1 19722284 UCWAKSWBYWRMKW-UHFFFAOYSA-N 206.289 1.627 0 50 BDAA O=C1CCCC(=O)C1C(=O)c1ccco1 204915929 AKKNOZCLSZRJCO-UHFFFAOYSA-N 206.197 1.401 0 50 BDAA O=C(/C=C/c1ccccc1)N[C@H]1C[C@H]2CC[C@@H]1N2 1857690388 AHWWTDFNEMQKRL-JOPUJAJSSA-N 242.322 1.709 0 50 BDAA O=C(c1cccs1)N1CCCNCC1 2566973 WSYAIIHKVJXWDY-UHFFFAOYSA-N 210.302 1.184 0 50 BDAA in-vitro CCSC[C@H](NC(=O)OC(C)(C)C)C(=O)O 2554994 IBCCMMVPGKVLAX-ZETCQYMHSA-N 249.332 1.717 0 50 BDAA in-vitro Cc1nc(CNc2nccn3cnnc23)[nH]c1C 1120875588 XFXLHGIHXWGSIG-UHFFFAOYSA-N 243.274 1.076 0 50 BDAA C=CC(=O)NC[C@]1(F)CC[C@H](C(=O)OC)CC1 1875376106 MOFLKVGRYDYUDZ-OTCDBFHCSA-N 243.278 1.360 0 50 BDAA C=CC(=O)NC[C@]1(C(C)(C)C)CCCO1 1875368214 ZBTPGFNHERJHPA-LBPRGKRZSA-N 211.305 1.884 0 50 BDAA CC[C@H](NC(=O)/C=C/CN(C)C)c1cocn1 1875379791 WUFBOGAQAKBGFN-PORFMDCZSA-N 237.303 1.360 0 50 BDAA Cc1ccc(-c2n[nH]c(N3CCOCC3)n2)o1 1775986421 UPWQNZZLZOJUDD-UHFFFAOYSA-N 234.259 1.210 0 50 BDAA COC(OC)c1cc(-c2cccnc2)[nH]n1 1775953888 NGQYFGBTGPYTGO-UHFFFAOYSA-N 219.244 1.763 0 50 BDAA Cc1nnc(Cn2cc(C3CCC3)nn2)o1 899703879 GHLVGPONMAKHRL-UHFFFAOYSA-N 219.248 1.285 0 50 BDAA CCOCCCCNc1cc(C)nc(N)n1 309255612 GIOSWUCCGNVMEI-UHFFFAOYSA-N 224.308 1.596 0 50 BDAA c1ccc2c(c1)CC(N1C[C@@H]3CCN[C@@H]3C1)C2 426388124 GTAPQAQNMQJPAN-DZGCQCFKSA-N 228.339 1.448 0 50 BDAA Cn1cnc2nc(-c3cccc(O)c3)ncc21 2100483808 MEJRCDRPVCHPBG-UHFFFAOYSA-N 226.239 1.736 0 50 BDAA O=C(O)[C@@]1(c2ccccc2)CC[C@@H](O)C1 295334 OUJQRDINJYZZNS-PWSUYJOCSA-N 206.241 1.554 0 50 BDAA O=C(c1cc2ccccc2oc1=O)n1cccn1 376072 SYNWVRYUPXABIK-UHFFFAOYSA-N 240.218 1.678 0 50 BDAA CC[C@@]1(C)C(=O)N(C)C(=O)N1Br 399380 YZEDHZYPKWASCK-ZETCQYMHSA-N 235.081 1.359 0 50 BDAA O=S(=O)(c1cccc(F)c1)N1CCCC1 465110 NOOFMTFZZNFBGL-UHFFFAOYSA-N 229.276 1.610 0 50 BDAA Cc1ccccc1O[C@@H](C)C(=O)Nn1cnnc1 1066301 ZABNQAJYMCDDBT-JTQLQIEISA-N 246.270 1.124 0 50 BDAA CCOC(=O)C(=O)c1ccc(F)c(C)c1 2245447 PNVSZGIGAGASPF-UHFFFAOYSA-N 210.204 1.880 0 50 BDAA CN(C)Cc1nnc2n1-c1ccccc1CC2 2356140153 WKJRELCBJQLZHX-UHFFFAOYSA-N 228.299 1.428 0 50 BDAA COC(=O)CCC(=O)N[C@H](C)c1ccccc1 2495410 ZAGVLWOMVMLESB-SNVBAGLBSA-N 235.283 1.817 0 50 BDAA CCOC(=O)Cn1cc(Br)c(C)n1 2506001 ZFIORGJMRTYFHI-UHFFFAOYSA-N 247.092 1.517 0 50 BDAA Cc1cc(C)n(C(=O)c2cn(C)nc2C)n1 375939 QZMLIBUYMCSKSQ-UHFFFAOYSA-N 218.260 1.230 0 50 BDAA O=C(Nc1ccccc1)C1CCNCC1 4207131 AKQIYQXGTBXWND-UHFFFAOYSA-N 204.273 1.625 0 50 BDAA CCOCCC(=O)N1C[C@H](C)O[C@@H](C)C1 4826247 HGRWMLGKWQEJDP-UWVGGRQHSA-N 215.293 1.049 0 50 BDAA C/C(=C\C(=O)O[C@H](C)C(=O)N(C)C)C1CC1 222112602 KOMOTSUJOVZVOT-FCZSHJHJSA-N 225.288 1.363 0 50 BDAA Cc1ccc2c(n1)nn1c(O)cc(C)nc21 10383711 NMNHBBHJBFJPEP-UHFFFAOYSA-N 214.228 1.600 0 50 BDAA CCCCC(=O)NCCNc1ccc(C)nn1 57790966 LGYWBSVTHVYMHT-UHFFFAOYSA-N 236.319 1.503 0 50 BDAA Cc1cccc(C)c1-n1nnnc1CCC(=O)O 116341320 WYPXAONYFPICBC-UHFFFAOYSA-N 246.270 1.296 0 50 BDAA COC(=O)c1cc(F)c2nc(N)sc2c1 118513512 UNJLICBWHHMOFV-UHFFFAOYSA-N 226.232 1.804 0 50 BDAA COC(=O)c1ccc(Cl)cc1[S@](=O)O 306296552 DYZVNDDRPHUTKD-UHFFFAOYSA-N 234.660 1.707 0 50 BDAA COC(C)(C)C(=O)N1CC[C@H](N2CCCC2)C1 171603118 CWESHYVFWZLYLL-NSHDSACASA-N 240.347 1.108 0 50 BDAA NCCCCn1cc(-c2cccc(N)c2)nn1 219653803 YBUNHJVAMUHZCO-UHFFFAOYSA-N 231.303 1.266 0 50 BDAA O=C(O)[C@H]1C[C@@H]1C(=O)Nc1cc(F)cc(F)c1 4105011 FDIYXAWZVLZPIH-IUCAKERBSA-N 241.193 1.624 0 50 BDAA c1ccc(Cc2nn3cnnc3s2)cc1 4487476 VAECXRMHAOPEKW-UHFFFAOYSA-N 216.269 1.777 0 50 BDAA CN(C)c1noc(-c2cnn3c2CCCC3)n1 329645577 DJIORERRGVSYPZ-UHFFFAOYSA-N 233.275 1.335 0 50 BDAA CN(c1ccnc(C2CC2)n1)[C@@H]1CCN=C1O 328829845 UIZRRQXLUFZLEO-SECBINFHSA-N 232.287 1.519 0 50 BDAA C[C@H](NC(=O)c1cnns1)C(C)(F)F 334687293 UVRPELUNXWWBNX-BYPYZUCNSA-N 221.232 1.312 0 50 BDAA COC[C@H](O)CN(C)C[C@@H]1CCCC[C@H]1C 242106188 WHTLRLOOPCQAJD-FRRDWIJNSA-N 229.364 1.752 0 50 BDAA CC(C)(C)NC[C@H](O)Cc1nc2ccccc2[nH]1 71773289 YACDDZKDPPSNPB-SNVBAGLBSA-N 247.342 1.854 0 50 BDAA CCc1nc(NCCCCCN)ncc1C 426425446 OSYVEOUJSNOMIT-UHFFFAOYSA-N 222.336 1.888 0 50 BDAA COC[C@H]1CCN(C(=O)Cc2cccs2)C1 222985435 WYLIGNJOJAICLC-JTQLQIEISA-N 239.340 1.786 0 50 BDAA COC[C@@H](OC)C(=O)Nc1cc2cc[nH]c2cn1 616656006 KQOQOWGQJAKMGE-SNVBAGLBSA-N 249.270 1.163 0 50 BDAA CC[C@H](O)CC(=O)OCc1ccccc1 149309325 XHAUWJOVYCAKFT-NSHDSACASA-N 208.257 1.891 0 50 BDAA CCc1ncc(C(=O)NCc2ccc(C)o2)cn1 95361571 LPUQPGCRKMFIDB-UHFFFAOYSA-N 245.282 1.870 0 50 BDAA CC1(CNc2cnn3ncccc23)CC1 2325802843 AAAIEYDEIFWNHO-UHFFFAOYSA-N 202.261 1.941 0 50 BDAA O=C(O)CC[C@]1(Cc2ccco2)CCC(=O)N1 299776713 DDICOVGBKIVWGB-LBPRGKRZSA-N 237.255 1.336 0 50 BDAA CCCOC[C@@H]1CCN(c2ncc(F)cn2)C1 822973952 MLLCLLWJHGYDLL-SNVBAGLBSA-N 239.294 1.869 0 50 BDAA C[C@H]1C[C@@H](C)CN(c2cc(N)c(N)cn2)C1 669382563 BTQGESSKOCGIIZ-DTORHVGOSA-N 220.320 1.728 0 50 BDAA C[C@H]1CCN(Cc2ccc(F)cn2)[C@H]1CO 276261356 RAKSXAJDZOBGJS-CABZTGNLSA-N 224.279 1.423 0 50 BDAA c1[nH]nc2c1CCC[C@H]2OCCC1OCCO1 190145589 GNPLETKELKQGIV-SNVBAGLBSA-N 238.287 1.567 0 50 BDAA CC(C)(C)OC(=O)N[C@H]1C[C@H](CN)C1(C)C 675046090 SQLOGXVBEJJICK-BDAKNGLRSA-N 228.336 1.885 0 50 BDAA C[C@]1(CO)C[C@H](O)CN1Cc1cccc(F)c1 585116017 DIZNUWKWPMEXSK-QWHCGFSZSA-N 239.290 1.143 0 50 BDAA CCc1ccc(OCCCN2CCNCC2)cc1 19728650 IRCOUIGWIXBKKV-UHFFFAOYSA-N 248.370 1.923 0 50 BDAA CO[C@@H](C)Cn1c2cccccc-2nc1=O 1615552159 RKPHSFIWFARPCL-VIFPVBQESA-N 218.256 1.383 0 50 BDAA CN1C[C@H](n2ccnc2-c2cnc[nH]2)CCC1=O 1875244578 VEOFADCOKSUTAW-SECBINFHSA-N 245.286 1.067 0 50 BDAA Nc1ncnc2ccc(Br)cc12 140095 FHCKWLXHKAPOBN-UHFFFAOYSA-N 224.061 1.975 0 50 BDAA in-vitro COC(=O)CCCN1C(=O)c2ccccc2C1=O 335165 XZGSPVJYILSEIY-UHFFFAOYSA-N 247.250 1.236 0 50 BDAA in-vitro C[C@@H]1C[C@@H](O)CN1C(=O)CC(C)(F)F 307706110 WVAQCQOJISCOBP-RNFRBKRXSA-N 207.220 1.013 0 50 BDAA CC(C)(C)OC(=O)N1C(=O)[C@@H]2[C@@H]1[C@H]1C=C[C@H]2C1 117916601 IJYPOTKUAMDQOP-XKNYDFJKSA-N 235.283 1.954 0 50 BDAA O=S1(=O)CC[C@@H](CN2CCCC3(CC3)C2)C1 335764521 VZFPSDOJBHISSZ-NSHDSACASA-N 243.372 1.297 0 50 BDAA COC(=O)c1ccc(OC(F)F)c(O)c1 140105618 SJYHAEKKPKGTPG-UHFFFAOYSA-N 218.155 1.780 0 50 BDAA C[C@@H](Oc1ccccc1)C(=O)NCCN(C)C 6416044 JMOHXVCXZDVMNE-LLVKDONJSA-N 236.315 1.132 0 50 BDAA C[C@H]1CNCCN1C(=O)OCc1ccccc1 2527240 KKBYAYOFCRJQQT-NSHDSACASA-N 234.299 1.617 0 50 BDAA in-vitro C=CC(=O)Nc1cccc2c1C(=O)N(C)C2 1875368883 STNVLRJBSFYEPY-UHFFFAOYSA-N 216.240 1.397 0 50 BDAA C=CC(=O)NCc1ccc([C@@H](C)O)c(C)n1 1875374653 BRPYBVFEGKHZMK-SECBINFHSA-N 220.272 1.246 0 50 BDAA Cn1cc(-c2nnc3n2CCCC3)cn1 887283249 ZCFDJHHXOHZSKI-UHFFFAOYSA-N 203.249 1.015 0 50 BDAA O=C(O)[C@H](CNc1nc(O)cs1)CC1CC1 1776003621 AZXKJEWUQJWVNB-ZETCQYMHSA-N 242.300 1.762 0 50 BDAA COc1cc(N=c2ccc(C)n[nH]2)cc(OC)c1 2100540081 CHWJFJCFDGCXCJ-UHFFFAOYSA-N 245.282 1.968 0 50 BDAA S=C(NC1CCCC1)N1CCOCC1 468304 QXPAVWXEFVEOFE-UHFFFAOYSA-N 214.334 1.136 0 50 BDAA Cn1[nH]c(-c2ccc(F)c3cccnc23)nc1=O 2356152566 PNESGMZURZONMS-UHFFFAOYSA-N 244.229 1.463 0 50 BDAA CC(C)N1C[C@@H](C(=O)NC2CCCC2)CC1=O 4511296 RXNILAUHROPTAS-JTQLQIEISA-N 238.331 1.302 0 50 BDAA Cc1cc(NS(=O)(=O)N2CCCCC2)no1 4511344 HJBUEKSTMOGIAX-UHFFFAOYSA-N 245.304 1.126 0 50 BDAA CCN1Cc2ccccc2C[C@@H]1C(=O)O 4992595 TXYDLJGQBRAFBU-LLVKDONJSA-N 205.257 1.518 0 50 BDAA biogenic,in-vitro C[C@@H]1CC(=O)c2cnc(N3CCCC3)nc2C1 8990897 UWTPYNPZFJLJAC-VIFPVBQESA-N 231.299 1.842 0 50 BDAA O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1ccccn1 100301276 VOMLWUQRCXRNBP-FSZOTQKASA-N 240.262 1.393 0 50 BDAA Cc1ncnc2c1ncn2-c1ccc(N)nc1 65533123 ORIFTTKGTMAOQX-UHFFFAOYSA-N 226.243 1.101 0 50 BDAA COC(=O)c1ccsc1C(=O)OC 32208890 CGDDISBFSPJVPK-UHFFFAOYSA-N 200.215 1.321 0 50 BDAA in-vitro CCC[C@@H]1C[C@H]1C(=O)N=c1cccn[nH]1 361846305 TWESBKZWTDRBSX-RKDXNWHRSA-N 205.261 1.273 0 50 BDAA CCc1ccccc1NC(=O)C1=NCCCN1 170621788 ZICJSOSTWOMVPT-UHFFFAOYSA-N 231.299 1.579 0 50 BDAA COc1ccccc1[C@@H]1N[C@H](C(=O)O)CS1 859745 LEVUYFUCJRHCNR-WCBMZHEXSA-N 239.296 1.483 0 50 BDAA CC(=O)N(C)C[C@H]1CN(c2ccccc2)C(=O)O1 71784041 UXSIHHVRNDLTHB-LBPRGKRZSA-N 248.282 1.490 0 50 BDAA CC(C)[C@]1(C)NC(=O)N(C[C@H]2CCCO2)C1=O 253416889 IFAIYURFNCYUDN-SKDRFNHKSA-N 240.303 1.132 0 50 BDAA Cc1noc(C)c1C(=O)N[C@@H]1CC[C@H](F)C1 335204449 YKZNJEXNYXLQAX-DTWKUNHWSA-N 226.251 1.912 0 50 BDAA FC(F)c1nnc(N2CC[C@@]3(CCOC3)C2)o1 330248873 MJFVERYYCQMKBQ-SNVBAGLBSA-N 245.229 1.624 0 50 BDAA O=C(NC1CC1)c1ccnc(Br)c1 38536913 AYNACGIRZWTSCN-UHFFFAOYSA-N 241.088 1.736 0 50 BDAA in-vitro CCn1cc(OCc2ncnn2C(C)(C)C)cn1 282218554 JYTYQSUEVJXFOJ-UHFFFAOYSA-N 249.318 1.829 0 50 BDAA O=C([C@H]1CC1(F)F)N1CCO[C@H](C2CC2)C1 336256295 WTRSKPHIINRGGR-BDAKNGLRSA-N 231.242 1.279 0 50 BDAA O=C(CCn1cccn1)NCc1ccco1 32498213 MTEBTFQOMRMMCW-UHFFFAOYSA-N 219.244 1.183 0 50 BDAA CN1C[C@H]2CN(C(=O)C(C)(C)C3CC3)C[C@H]2C1 336556837 VCQBJHSPXOADHL-PHIMTYICSA-N 236.359 1.443 0 50 BDAA Cc1cc(NC(=O)N[C@@H]2CC[C@H](F)C2)no1 334340953 IFBXZGDSASXKEL-JGVFFNPUSA-N 227.239 1.995 0 50 BDAA CCn1cnnc1NC(=O)[C@H]1CCCO[C@H]1C 285825456 NZMLQOJWVZRJMN-IUCAKERBSA-N 238.291 1.052 0 50 BDAA Cc1ccnc(N2C[C@H]3[C@H](C2)C3(C)C)n1 136252584 VFLFHHPMFSTSQZ-UWVGGRQHSA-N 203.289 1.877 0 50 BDAA NC(=O)c1ccc(CC2CCNCC2)cc1 85220990 OIYNIIJKRNGHJM-UHFFFAOYSA-N 218.300 1.328 0 50 BDAA CC(=O)c1cc(C(=O)O)c2ccccn12 82381321 OCNARWZVXHBIDY-UHFFFAOYSA-N 203.197 1.840 0 50 BDAA COc1cccc(F)c1-c1nc2c([nH]1)CCNC2 97307306 WYIBVTFMTJSDCU-UHFFFAOYSA-N 247.273 1.870 0 50 BDAA c1nc([C@@H]2CCCCN2Cc2ccon2)n[nH]1 182727915 CDXUFXVEMPGMCW-JTQLQIEISA-N 233.275 1.520 0 50 BDAA Cc1cc(C(=O)NCC2CC(F)(F)C2)[nH]n1 298229313 HEXWEGFZPBJWJW-UHFFFAOYSA-N 229.230 1.493 0 50 BDAA CC(C)(C)OC(=O)CCOCCC(=O)O 606303703 ZDYGOKORAHMWLC-UHFFFAOYSA-N 218.249 1.210 0 50 BDAA COc1ccc(-n2nc(C)nc2C(C)(C)N)cc1 824698914 FYDFMAUDZYZDJZ-UHFFFAOYSA-N 246.314 1.778 0 50 BDAA CCOc1ccc(NC(C)=O)cc1[S@](=O)O 675060414 YOJYZBCGQJILDI-UHFFFAOYSA-N 243.284 1.624 0 50 BDAA NCc1ncc(F)cc1Br 66322839 LNNCJWMPFDOYDG-UHFFFAOYSA-N 205.030 1.442 0 50 BDAA in-vitro Cn1cc(CNc2ccc3c(c2)COC3)nn1 305438398 ARFYWDCQJQGUSK-UHFFFAOYSA-N 230.271 1.457 0 50 BDAA COC(=O)c1cccc2c(N)ccnc12 91692894 YWXOPBAZWHBLKM-UHFFFAOYSA-N 202.213 1.604 0 50 BDAA in-vitro CC[C@@H](C)N(CCO)Cc1cscn1 389270778 LPCKCWWKFJEBCS-SECBINFHSA-N 214.334 1.736 0 50 BDAA Fc1ncc(I)cn1 82048399 IQFADBWJBWUPMH-UHFFFAOYSA-N 223.976 1.220 0 50 BDAA in-vitro CN[C@@H](CO)c1cccc(-c2cnn(C)c2)c1 629691345 UYWGQUXVLUEKQN-ZDUSSCGKSA-N 231.299 1.340 0 50 BDAA CO[C@H](C)C(=O)N1CCC(CCC(=O)O)CC1 169147545 YKGRRLQZCCTSRA-SECBINFHSA-N 243.303 1.125 0 50 BDAA Cc1c(F)ncnc1N[C@@H]1C=C[C@H](CO)C1 585092849 QKDPUZFMVJLCIF-DTWKUNHWSA-N 223.251 1.273 0 50 BDAA O[C@@H]1CCC[C@H]1NC[C@H]1C[C@H]2C=C[C@H]1C2 246278609 JUVLTTHMVMPLGF-KIJLLGNVSA-N 207.317 1.702 0 50 BDAA CC12CN3CC(C)(CN(C1)C31CCCC1)C2O 19322921 YNEYCWUCWHGJRI-UHFFFAOYSA-N 236.359 1.275 0 50 BDAA biogenic C=CC(=O)N1CC[C@@H](Oc2cccc(F)c2)C1 1120458804 BMFTWLYRMGZTGG-GFCCVEGCSA-N 235.258 1.991 0 50 BDAA C[C@H]1CCCN1c1ncnc2[nH]ccc12 117812545 PFKOCKCPPMZYIV-QMMMGPOBSA-N 202.261 1.947 0 50 BDAA CCCN(CC(=O)O)C(=O)[C@H]1C[C@H]1C1CC1 133717636 SCOOWJIBCHYZHL-UWVGGRQHSA-N 225.288 1.356 0 50 BDAA CNC(=O)c1cc(-c2ccccc2O)[nH]n1 1290584713 ZITWYWJGOZIYGR-UHFFFAOYSA-N 217.228 1.142 0 50 BDAA Cc1[nH]n(-c2ccccc2)c(=O)c1C=O 5497756 RWBBDSAYSNJJHM-UHFFFAOYSA-N 202.213 1.287 0 50 BDAA Cc1cc(-c2nn3cnnc3s2)no1 12409907 DEPPZDOSDQUWFO-UHFFFAOYSA-N 207.218 1.149 0 50 BDAA Cc1ccc(COC[C@H](O)CN2CCCC2)cc1 16578878 GCPZUFJLSKPLEJ-OAHLLOKOSA-N 249.354 1.968 0 50 BDAA N[C@H](CC1CCCCC1)[C@H]1COCCO1 161496341 WRUSSQDCGCXMEA-VXGBXAGGSA-N 213.321 1.700 0 50 BDAA COC(=O)c1c(N)sc2c1CCN(C)C2 2475574 RJNUPQGDQZMPGZ-UHFFFAOYSA-N 226.301 1.105 0 50 BDAA in-vitro O=C1C[C@H](CO)CN1Cc1ccccc1 6096311 KJNWTBGLUKBKME-NSHDSACASA-N 205.257 1.027 0 50 BDAA in-vitro O=Cc1cc2ccc(Cl)cc2[nH]c1=O 11956083 SLMKBPCYPXSKPF-UHFFFAOYSA-N 207.616 1.994 0 50 BDAA in-vitro NCC[C@H]1CC1(Br)Br 1875331668 RZSWAAWZHULYSY-BYPYZUCNSA-N 242.942 1.841 0 50 BDAA CC1(NC(=O)[C@]2(C)CCCCO2)CCNCC1 534580404 CUIWFVZUFHQFNC-ZDUSSCGKSA-N 240.347 1.204 0 50 BDAA Cc1cnc(CN(C)Cc2cnn(C)c2C)cn1 790453105 NPOUEWIAJMYJEM-UHFFFAOYSA-N 245.330 1.459 0 50 BDAA COc1cc2c(cc1-c1cnc(N)cn1)OCO2 2100537496 OKKMVHYLBYYICS-UHFFFAOYSA-N 245.238 1.463 0 50 BDAA COc1cc(OC)cc(N2C(=O)C=CC2=O)c1 102379 LKRMOUHRAYRRAA-UHFFFAOYSA-N 233.223 1.133 0 50 BDAA Cc1cc(C)c(C)c(OCCNCCO)c1 2932113 LKVMBOQGJIAPDM-UHFFFAOYSA-N 223.316 1.573 0 50 BDAA C[C@@H](O)CCc1nc2ccc(C(=O)O)cc2[nH]1 4009912 NUEQRBGDMHCABN-SSDOTTSWSA-N 234.255 1.575 0 50 BDAA COC(=O)C1=C[C@H]2C[C@H]1[C@]13O[C@]21[C@H]1C=C[C@H]3C1 101050143 BZEWGLLZWGCJIE-HDSBQMPCSA-N 230.263 1.449 0 50 BDAA NC(=O)c1ccnc(N2C[C@H]3CC[C@H]2C3)c1 110573190 SJNQMKPGCSFLCQ-WPRPVWTQSA-N 217.272 1.169 0 50 BDAA Cc1ccc(C)c([C@@H](O)CN2CC[C@@H](O)C2)c1 110692830 HPMCEZYFHSLZSP-OCCSQVGLSA-N 235.327 1.403 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2CC[C@H]1[C@@H](N)C2 117683018 VOJMZLZBOIHIRI-GUBZILKMSA-N 226.320 1.733 0 50 BDAA O=c1[nH]c(=O)c2ccc(C(F)(F)F)cc2[nH]1 26894353 OWKQLTBXMVNRAI-UHFFFAOYSA-N 230.145 1.235 0 50 BDAA O=C1CCCC[C@@H]1[C@]1(O)C(=O)Nc2ccccc21 75313 VWHKAOILSLADJS-HZMBPMFUSA-N 245.278 1.586 0 50 BDAA biogenic CN1CC[C@@H]2CCN(c3ccc(F)cn3)[C@@H]2C1 252502832 UUHMAHSQLWEZEB-ZYHUDNBSSA-N 235.306 1.751 0 50 BDAA Cn1nc(C2CC2)c(Br)c1N 71792211 PZCSUMBATFOYMV-UHFFFAOYSA-N 216.082 1.642 0 50 BDAA CCOC1CN(C(=O)Nc2ccnnc2C)C1 333469735 FSKSDOHOKUBJNV-UHFFFAOYSA-N 236.275 1.038 0 50 BDAA C=CC(=O)N[C@H]1CCN(c2ccccc2)C1 848979210 PGJQDJCCVFTOHK-NSHDSACASA-N 216.284 1.568 0 50 BDAA Cn1cccc1CNC(=O)C1CC(F)(F)C1 334615952 JEAHCSGHNXAGAE-UHFFFAOYSA-N 228.242 1.687 0 50 BDAA Cc1occc1C(=O)N1CCO[C@@H](CF)C1 335213293 ICLDKIFIMAXCQF-VIFPVBQESA-N 227.235 1.399 0 50 BDAA COc1c(C(=O)O)ccnc1C(F)(F)F 238350824 UUQZNTDYUGKXDA-UHFFFAOYSA-N 221.134 1.807 0 50 BDAA Cc1noc(CCCC(=O)N2CC[C@@H](C)C2)n1 299706062 GQPWAEMBAHCXJJ-SECBINFHSA-N 237.303 1.569 0 50 BDAA O=c1c(Br)ccnn1CC1CCC1 255187887 HJGRJSYROZMDOR-UHFFFAOYSA-N 243.104 1.806 0 50 BDAA C[C@H]1[C@H](C)CCN1C(=O)[C@H](N)c1ccccc1 299748034 FXJSYDRITUJHMZ-NTZNESFSSA-N 232.327 1.943 0 50 BDAA Cc1ncnc(C)c1C(=O)N(C)CC1(C)COC1 584893068 NBRQOXQKFLUZOG-UHFFFAOYSA-N 249.314 1.202 0 50 BDAA Cc1ccc2n[nH]cc2c1[C@H]1CC[C@@H](CN)NC1 757207394 ATMMMKHAVVMEFZ-QWRGUYRKSA-N 244.342 1.666 0 50 BDAA C=CC(=O)N[C@@]1(C)CCN(Cc2ccccc2)C1 406046193 VGXRGKOYNUJHNI-HNNXBMFYSA-N 244.338 1.953 0 50 BDAA CNC(=O)c1c(C(F)F)nc2cnccn12 1463947835 MSTOJNOGNCWONM-UHFFFAOYSA-N 226.186 1.027 0 50 BDAA COC(=O)C(=O)CC(=O)c1ccc(C)cc1 100004715 AINBBVVRYVUFOK-UHFFFAOYSA-N 220.224 1.310 0 50 BDAA in-vitro CCc1ccccc1CN[C@@](C)(CC)C(N)=O 189202566 IPTOWXFUBBBUHF-AWEZNQCLSA-N 234.343 1.993 0 50 BDAA O=C(O)COc1ccccc1Br 87943 AZYODYPUWJPKOI-UHFFFAOYSA-N 231.045 1.913 0 50 BDAA in-vitro COc1cccc([C@H](N)CC(=O)O)c1OC 265989 XZFWLSJPXJTSMZ-MRVPVSSYSA-N 225.244 1.178 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CCC[C@@]1(C)C(=O)O 391234 YQXRKJHVAUKXRN-NSHDSACASA-N 229.276 1.861 0 50 BDAA in-vitro CCN1CCO[C@@](O)(c2ccccc2)[C@H]1C 306146597 KUUJFIZDDLCPNF-DGCLKSJQSA-N 221.300 1.572 0 50 BDAA CCOC(=O)CCCC(=O)CC(=O)OCC 2534769 RTMQRCLOAACETL-UHFFFAOYSA-N 230.260 1.242 0 50 BDAA in-vitro O=C(NCCCF)Nc1ccc(F)cn1 122836358 IOVYDMYJKPLOPC-UHFFFAOYSA-N 215.203 1.702 0 50 BDAA CC1=NN(CCc2ccccc2)C(=O)C1 15042837 YNXZGQCXEHEZKB-UHFFFAOYSA-N 202.257 1.837 0 50 BDAA in-vitro COc1cnn([C@@]2(C(=O)O)CC[C@@H](C)C2)c1 1875271518 BCGXKLWMOLFTNS-KCJUWKMLSA-N 224.260 1.492 0 50 BDAA CCOC(=O)[C@@H](C)CNCc1ccccc1 34088198 CRLWGPSWMIFWRM-NSHDSACASA-N 221.300 1.975 0 50 BDAA in-vitro NC(=O)[C@@H]1CCN(CC=Cc2ccc(F)cc2)C1 1857528820 KQOYTHSIUBQRKP-GFCCVEGCSA-N 248.301 1.646 0 50 BDAA COc1ccccc1N1CCN[C@@H](C)C1 12336850 FYSAJDLQUVCBSB-JTQLQIEISA-N 206.289 1.493 0 50 BDAA O=C(O)[C@H](c1ccccc1)[C@@H]1CCCCN1 5934430 INGSNVSERUZOAK-NWDGAFQWSA-N 219.284 1.997 0 50 BDAA endogenous,world COc1cc2ccc(=O)oc2cc1OC(C)=O 12153161 HYCLWDHZALFLJV-UHFFFAOYSA-N 234.207 1.727 0 50 BDAA endogenous,in-man CNC(=O)c1cccc(NC(=O)C2CC2)c1 13630574 WQTIZLHGPNDANY-UHFFFAOYSA-N 218.256 1.395 0 50 BDAA Cn1cc(CCn2ccnc2-c2ncc[nH]2)cn1 1857706439 RULTVLOBQZYTJM-UHFFFAOYSA-N 242.286 1.249 0 50 BDAA O=C(O)CSc1cccc(C(=O)O)c1 193042 VJVWEEPBMVCKCV-UHFFFAOYSA-N 212.226 1.562 0 50 BDAA COC(=O)c1cnc(Cl)nc1C(F)(F)F 2170132 VLUBJYUOPNGBOQ-UHFFFAOYSA-N 240.568 1.935 0 50 BDAA in-vitro Cn1c(=O)n(C)c2cc(N3CCCC3)c(N)cc21 20388168 RQFAZUVTDXAAJL-UHFFFAOYSA-N 246.314 1.059 0 50 BDAA Cc1nc(CN[C@@H]2CO[C@@H]3CCCC[C@@H]23)no1 1875340965 AQHUBTPUHCOMPI-HBNTYKKESA-N 237.303 1.425 0 50 BDAA COc1ccc(Cl)cc1Cn1ccnn1 128064310 RMNHPNSTZVMEGF-UHFFFAOYSA-N 223.663 1.988 0 50 BDAA C=CC(=O)N1CCCN(c2ccccn2)CC1 888098768 MNYBQDWQELBJRW-UHFFFAOYSA-N 231.299 1.306 0 50 BDAA N[C@H]1CN(Cc2ccccc2)C2(CCOCC2)C1 1772716174 VDHFNBVHKVWCQB-CQSZACIVSA-N 246.354 1.769 0 50 BDAA C=CC(=O)N1CCCC[C@H]1[C@H]1CCCO1 1776006472 QIPQELLOMSFGLW-WDEREUQCSA-N 209.289 1.733 0 50 BDAA COc1ccc(-n2ccc(C)n2)c(C(=O)O)c1 67850997 SUOZRXLXJOTSPY-UHFFFAOYSA-N 232.239 1.888 0 50 BDAA CC(C)[C@]1(C)C[C@@H]1NC(=O)c1cccc(O)n1 333692471 CSQTWDXFRHEJCG-GWCFXTLKSA-N 234.299 1.952 0 50 BDAA O=C(NC[C@H]1CCCO1)c1ccn(C(F)F)n1 139199376 ICINOWHMBLWHRS-SSDOTTSWSA-N 245.229 1.187 0 50 BDAA O=C(O)C[C@H]1CCN(C(=O)C2CC2)C2(CC2)C1 2325780635 DKJNQXSZIOVULV-SECBINFHSA-N 237.299 1.642 0 50 BDAA CC1(C)O[C@@H](c2cc(O)ccc2O)OC1=O 2332918200 PAAYGULTYAYEAL-VIFPVBQESA-N 224.212 1.448 0 50 BDAA Cn1cnnc1SCc1ccc(C(=O)O)cc1 133742 CAYDHVWSEGPOJR-UHFFFAOYSA-N 249.295 1.806 0 50 BDAA C[C@@H]1ON(c2ccc(Cl)cc2)C(=O)NC1=O 188387 ZNEHVKSOMNFHEC-LURJTMIESA-N 240.646 1.716 0 50 BDAA C[C@H]1CC(OS(=O)(=O)O)C[C@H](C)C1 2166940 NLZXYVZEEQNJLB-RNFRBKRXSA-N 208.279 1.631 0 50 BDAA CCc1nn(CC(=O)c2ccccc2)c(=N)s1 4475378 HKXXHBVHHUSSCR-UHFFFAOYSA-N 247.323 1.869 0 50 BDAA CN(C(=O)OC(C)(C)C)[C@H]1C[C@@H](O)C1 103538872 AWAUKBRXWGIKJB-ZKCHVHJHSA-N 201.266 1.377 0 50 BDAA CN(C)CCCNCc1ccc(C(=O)O)cc1 57322213 DQISETCAQHQQLN-UHFFFAOYSA-N 236.315 1.426 0 50 BDAA COc1ccccc1Nc1nc(C)cc(=O)[nH]1 8584678 DWMGTAMLISZLQV-UHFFFAOYSA-N 231.255 1.831 0 50 BDAA CC(=O)N[C@@H]1C(=O)N(C)c2ccc(Cl)cc21 100192950 TZAGWNOMRDGTBS-JTQLQIEISA-N 238.674 1.494 0 50 BDAA CCOC(=O)c1cc2[nH]ncc2cc1O 114375840 XWLADEBJTGAAFF-UHFFFAOYSA-N 206.201 1.445 0 50 BDAA Cc1cc(C(=O)N[C@H](C)C[C@H](C)O)ccc1O 228838148 YISVLGUILSQXCZ-ZJUUUORDSA-N 237.299 1.590 0 50 BDAA COC(=O)CC[C@@H]1C[C@H]1CCC(=O)OC 39617972 UMDKUJHBADQUKF-RKDXNWHRSA-N 214.261 1.529 0 50 BDAA CCn1nnc2cc(Br)cnc21 38537463 HHDNROAMANPDES-UHFFFAOYSA-N 227.065 1.609 0 50 BDAA in-vitro CCOc1ncc(N)cc1Br 38537607 XXKFDJLKKUFSPW-UHFFFAOYSA-N 217.066 1.825 0 50 BDAA in-vitro CCCCO[C@@H]1C[C@@H](N(C)CC(=O)O)C1(C)C 236846905 QFOWPUOWYUERKN-GHMZBOCLSA-N 243.347 1.987 0 50 BDAA CCO[C@H](C)C(=O)NCc1cc(CC)no1 78128649 QDYKUMXRCQCQEA-MRVPVSSYSA-N 226.276 1.278 0 50 BDAA N[C@@H](CO)c1ccc(F)c(C(F)(F)F)c1 72198450 UJJZTXPJTZTQQM-QMMMGPOBSA-N 223.169 1.837 0 50 BDAA CCn1nccc1NC(=O)[C@]1(C)CC1(F)F 334983659 FRRXKDQIBTVBKJ-VIFPVBQESA-N 229.230 1.887 0 50 BDAA COC(=O)c1ccc(-c2cn[nH]c2)c(OC)c1 221707091 MFGJBJOQBKONQR-UHFFFAOYSA-N 232.239 1.872 0 50 BDAA COc1cc(OC)c2ncc3c(O)n[nH]c3c2c1 40227518 FCAOBBODEVQIAE-UHFFFAOYSA-N 245.238 1.834 0 50 BDAA CN(Cc1cnc2ccccn12)c1ncncn1 222323907 AKTRECTUEWLQEO-UHFFFAOYSA-N 240.270 1.156 0 50 BDAA O=C(c1ccccc1)N1CC2CC1(C(=O)O)C2 334163823 JNYOJLXLGJTEEB-UHFFFAOYSA-N 231.251 1.376 0 50 BDAA Cc1nccn1[C@H](C)C(=O)N(C)Cc1ccon1 426442910 KXWLVUMVCRLEKP-SECBINFHSA-N 248.286 1.399 0 50 BDAA CCCc1ccccc1S(=O)(=O)NC 379525839 GJBIHUJQMLCQOP-UHFFFAOYSA-N 213.302 1.547 0 50 BDAA O=C(O)c1ncc(-c2nccs2)cn1 675069899 LZKBONLIDFOTPA-UHFFFAOYSA-N 207.214 1.298 0 50 BDAA Cn1cncc1[C@@H](N)C1(O)CCCCCCC1 958527476 AAGZOZMHGBUOPW-GFCCVEGCSA-N 237.347 1.895 0 50 BDAA CCOC(=O)N1CCN(c2ccccc2)CC1 2022367 CFSYPRULMVTRRT-UHFFFAOYSA-N 234.299 1.965 0 50 BDAA O=c1cnccn1Cc1cc(C2CC2)no1 664036439 VHGXQNBLHOOTHK-UHFFFAOYSA-N 217.228 1.157 0 50 BDAA C[C@@H](NCCOCCN(C)C)c1ccsc1 170606799 UPVZBAMPVJVESX-LLVKDONJSA-N 242.388 1.977 0 50 BDAA COC(=O)[C@@H](NCc1sccc1C)[C@H](C)O 170608746 UNABMBVEAJTLMJ-WPRPVWTQSA-N 243.328 1.069 0 50 BDAA C=CC(=O)NC1(c2noc(C(F)F)n2)CCC1 585086841 COZVCRCCXUWISX-UHFFFAOYSA-N 243.213 1.689 0 50 BDAA CCC(CC)(NC[C@@H]1CC=CCC1)C(N)=O 195577891 AUFFEBOZIQRZEH-LLVKDONJSA-N 224.348 1.976 0 50 BDAA CC12CN3CC(C)(CN(C1)C31CCCC1)C2=O 19312791 CBCOTPRGYVAPSP-UHFFFAOYSA-N 234.343 1.483 0 50 BDAA biogenic CN1CCC(N(CCO)Cc2ccccc2)CC1 757874 ISOUJYYDRUUWMG-UHFFFAOYSA-N 248.370 1.575 0 50 BDAA CC(=O)Nc1ccc(C(=O)O)cc1NC(C)=O 71547 GHTLCMPYQOFKCS-UHFFFAOYSA-N 236.227 1.302 0 50 BDAA in-vitro CCCc1nc(CN(C(C)C)C2COC2)no1 331812677 UTFQMRXSJNIRLB-UHFFFAOYSA-N 239.319 1.631 0 50 BDAA N[C@H](Cc1ccnc2ccccc12)C(=O)O 12360209 ZUYBRQWHZZVAHM-SNVBAGLBSA-N 216.240 1.189 0 50 BDAA in-vitro CCOCC(=O)N1CCC[C@]2(CCC[C@H]2O)C1 1704343811 ZGVJHLVRXGJAEJ-DGCLKSJQSA-N 241.331 1.177 0 50 BDAA C[C@H](CN)N(C)C(=O)Cc1ccc(F)c(F)c1 135232765 QRYKNOVIIIQFBG-MRVPVSSYSA-N 242.269 1.313 0 50 BDAA Cc1cc2c(cn1)CN(C(=O)[C@H]1CCCNC1)C2 1857698082 WBIIKBGDLVRNAW-NSHDSACASA-N 245.326 1.232 0 50 BDAA CNc1nc(Cl)ncc1Br 34416212 CFBYDDCMISMIAQ-UHFFFAOYSA-N 222.473 1.934 0 50 BDAA in-vitro CCNc1ncc(C(=O)C2CCOCC2)cn1 1772815658 RLBVWQBGTJAIIY-UHFFFAOYSA-N 235.287 1.518 0 50 BDAA O=C(NC[C@H]1CCCO1)[C@@H]1[C@H]2[C@H]3CC[C@@H](C3)[C@H]21 247648240 PASYWQCPRQOFMP-ASHHDVGLSA-N 235.327 1.574 0 50 BDAA Cc1[nH]nc(C(=O)Nc2cnn(C)c2)c1C 265198772 IYSLVTYDYXEBMF-UHFFFAOYSA-N 219.248 1.012 0 50 BDAA O=C(O)c1coc(Sc2ncccn2)n1 165928705 GVGXWWFWYRDLCA-UHFFFAOYSA-N 223.213 1.314 0 50 BDAA O=C(O)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1 184468 JYYMPQMWOVXMDK-SSDOTTSWSA-N 223.203 1.263 0 50 BDAA in-vitro Cc1cc[nH]c1C(=O)N[C@@H]1CC[C@H](F)C1 335740855 PTGZIHFGXRNWSI-DTWKUNHWSA-N 210.252 1.944 0 50 BDAA Cc1cccc(C)c1NC(=O)CN1CCNCC1 19976719 NJKRFQIWDJSYOK-UHFFFAOYSA-N 247.342 1.147 0 50 BDAA in-vitro OCC12CNCC(c3cccs3)(C1)C2 1857783558 YAKGMDLKXORERR-UHFFFAOYSA-N 209.314 1.362 0 50 BDAA COc1cncc(CNC(=O)OCCF)c1 874433561 MJARKFIOQNZGLR-UHFFFAOYSA-N 228.223 1.286 0 50 BDAA C=CC(=O)N1CCSC[C@@H]1c1nccs1 952880458 OILZOLHYCRKUTL-MRVPVSSYSA-N 240.353 1.946 0 50 BDAA Cc1cc(N2Cc3c[nH]nc3C[C@H](C)C2)ncn1 952994640 SFUXYPLLHMGQKN-VIFPVBQESA-N 243.314 1.707 0 50 BDAA C[C@@H]1CCN(CC2CC(F)(F)C2)[C@H]1CO 334579013 NIDJZPNUIOLXPR-SCZZXKLOSA-N 219.275 1.734 0 50 BDAA C[C@H](N)C1CCN(c2ncnc3[nH]ccc23)CC1 576731816 JCZFRWHJSBJWEF-VIFPVBQESA-N 245.330 1.522 0 50 BDAA O=C(N1CCC[C@H](CCO)CC1)C(F)(F)F 817698181 QXNIFDJUBOYUEP-QMMMGPOBSA-N 239.237 1.560 0 50 BDAA CCN[C@@H]1CCCO[C@H]1c1nccn1CC 952877753 UYEZBPZZPJLATE-GHMZBOCLSA-N 223.320 1.733 0 50 BDAA C[C@@]1(O)N(N)C(=O)O[C@]1(C)Cc1ccccc1 4625063 PJKHVHYLFNKSSK-NEPJUHHUSA-N 236.271 1.022 0 50 BDAA CC(=O)N1N=C(N)S[C@H]1c1ccccc1 40097 FSUOZVHASSEDMX-VIFPVBQESA-N 221.285 1.510 0 50 BDAA COc1ccccc1[C@@H]1OC(=O)C[C@H]1C(=O)O 132594 LMMNYYZCVYAOOF-KCJUWKMLSA-N 236.223 1.384 0 50 BDAA biogenic O=C(O)c1nc(-c2ccccc2)[nH]c1C(=O)O 189552 GTYWKHXMYZVFSU-UHFFFAOYSA-N 232.195 1.473 0 50 BDAA in-vitro Cc1cccc(CN2CCC[C@H]2CO)c1 276939 MAKIBNRGJCXOCW-ZDUSSCGKSA-N 205.301 1.952 0 50 BDAA CC(C)(C)NC(=O)[C@@H]1COc2ccccc2O1 444141 RTAACTHEFJTDIJ-NSHDSACASA-N 235.283 1.741 0 50 BDAA CCCCCC[n+]1cccc(C(N)=O)c1 1566891 PVMWZBOSCFWICX-UHFFFAOYSA-O 207.297 1.653 0 50 BDAA O=C1O[C@@H](Nc2ncccn2)c2ccccc21 2224800 DBPOGDUHEMKORJ-SNVBAGLBSA-N 227.223 1.758 0 50 BDAA CCOC(=O)C(=O)c1ccc2c(c1)OCO2 4255795 ZYJHZYNSHIMYJQ-UHFFFAOYSA-N 222.196 1.161 0 50 BDAA CS(=O)(=O)NC12CC3CC(CC(C3)C1)C2 4894365 VGKWPBOPWZIOBD-UHFFFAOYSA-N 229.345 1.504 0 50 BDAA CCOC(=O)[C@@H]1C(=O)N(c2ccccc2)N=C1C 100074170 WYRXIEUFRVSVEM-NSHDSACASA-N 246.266 1.588 0 50 BDAA O=S(=O)(O)c1ccccc1C(F)(F)F 59819348 IXSGUIFSMPTAGW-UHFFFAOYSA-N 226.175 1.952 0 50 BDAA CNCCOc1nc2ccccc2s1 51866816 NLGOWGBNJUCCMU-UHFFFAOYSA-N 208.286 1.895 0 50 BDAA C[C@H]1CNC[C@@H](C)N1C(=O)OC(C)(C)C 60280131 RBOGBIZGALIITO-DTORHVGOSA-N 214.309 1.604 0 50 BDAA in-vitro COc1cc(N(C)CCc2ccncc2)ncn1 65395340 ZMCHQUPVLWKGGW-UHFFFAOYSA-N 244.298 1.559 0 50 BDAA CCc1noc([C@@H](C)N2CCC[C@@H](O)C2)n1 229089027 SMKKAKJIXZJEQU-RKDXNWHRSA-N 225.292 1.150 0 50 BDAA O=C(O)C[C@H]1CC(c2ccccc2)=NO1 34481205 MUFJHYRCIHHATF-SECBINFHSA-N 205.213 1.654 0 50 BDAA in-man COC(=O)c1ccc2ncc(N)cc2c1 214354619 ZUSFPZQYSBSCDL-UHFFFAOYSA-N 202.213 1.604 0 50 BDAA O=C(CCn1cccn1)Nc1ccccn1 32498204 CMKIWKYCHDBCLM-UHFFFAOYSA-N 216.244 1.307 0 50 BDAA CNC(=O)CCNC(=O)OCc1ccccc1 34490609 DJLKKWALPCPAGU-UHFFFAOYSA-N 236.271 1.049 0 50 BDAA CSCC(=O)N1CCC(F)(F)[C@@H](C)C1 336018951 GROFVJKMUQOTLX-ZETCQYMHSA-N 223.288 1.853 0 50 BDAA CCN(C(=O)c1cc(F)c[nH]1)[C@@H]1CCOC1 336186364 PAFDNNJMDKHHLR-SECBINFHSA-N 226.251 1.405 0 50 BDAA O=C(N=c1cc[nH]cc1)N[C@H]1CC[C@@H](F)C1 336386864 DKJKYZMWBXPPAM-SCZZXKLOSA-N 223.251 1.516 0 50 BDAA CN(C)c1cccc(C(=O)NC[C@@H]2CCOC2)c1 41375720 MSDUPQANOMDOPL-NSHDSACASA-N 248.326 1.519 0 50 BDAA O=C(NC[C@H]1CCCS1)[C@H]1CC1(F)F 335181845 RRZYOVZQIOKNQC-RNFRBKRXSA-N 221.272 1.653 0 50 BDAA NC(=O)[C@@H]1C[C@@H](F)CN1c1ccncc1Cl 284522930 JDDPVFUPMRWOKL-MUWHJKNJSA-N 243.669 1.137 0 50 BDAA Clc1cnc(I)cn1 40448320 VGYRHYFUTYYEHQ-UHFFFAOYSA-N 240.431 1.735 0 50 BDAA CC(C)C1=NO[C@H](C(=O)N2CCSCC2)C1 820723138 CIAAJHIGNSSSND-JTQLQIEISA-N 242.344 1.363 0 50 BDAA Cc1c(O)cccc1-c1ncnn1CC(C)(C)O 828928334 GXCVVNZFAQHVQN-UHFFFAOYSA-N 247.298 1.730 0 50 BDAA CNC(=O)C[C@H]1CCN(Cc2cccc(O)c2)C1 670457226 XIJDSVOVHWKLHE-GFCCVEGCSA-N 248.326 1.350 0 50 BDAA Cc1cnccc1C(=O)N1CC[C@H](C(C)(C)O)C1 670448886 PQGODYDKHYZBQE-NSHDSACASA-N 248.326 1.623 0 50 BDAA CN(C)C(=O)c1cncc(Br)c1 42203864 NHTSTHBGCFFUMF-UHFFFAOYSA-N 229.077 1.546 0 50 BDAA in-vitro C=CC(=O)N[C@H]1CCCc2nn(C)cc21 1335861083 YSHURTNJUBEPFO-VIFPVBQESA-N 205.261 1.100 0 50 BDAA N=C(NO)c1ccc(Cl)nc1Cl 958528145 WLIZXAPEXLWRAM-UHFFFAOYSA-N 206.032 1.693 0 50 BDAA Cc1ccc(C)c([C@H]2OC(=O)NC2=O)c1 39392974 UJBTWDXPWHSHCC-SECBINFHSA-N 205.213 1.611 0 50 BDAA CC[C@@H]1OCCC[C@@H]1C(=O)Nc1cnn(C)c1 277089938 VQECLJPVJBNWCS-QWRGUYRKSA-N 237.303 1.564 0 50 BDAA Fc1ccc2c(c1)OCCN2Cc1cc[nH]n1 170608770 ZSCVDXFZODEUCB-UHFFFAOYSA-N 233.246 1.948 0 50 BDAA c1ccn2c(CNc3cnccn3)cnc2c1 170612178 UXPVKSMCNVAXFT-UHFFFAOYSA-N 225.255 1.736 0 50 BDAA C[C@H](O)[C@H]1CCN(c2ccc(C(=O)O)cc2)C1 162007855 XWUAYTSKHCREKO-ONGXEEELSA-N 235.283 1.592 0 50 BDAA C=CC(=O)NC1(c2noc(CC)n2)CCCC1 791378796 BXDUWAUPSHABDK-UHFFFAOYSA-N 235.287 1.704 0 50 BDAA CC[C@@H]1CC[C@@H](C(=O)O)N1C(=O)OC 905993402 OFKBGBYUTJUZHV-RQJHMYQMSA-N 201.222 1.080 0 50 BDAA CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)O 56437 ZQEBQGAAWMOMAI-SSDOTTSWSA-N 215.249 1.471 0 50 BDAA biogenic,in-vitro COc1ccc(N2C(=O)N=C(O)C2=O)cc1 4206217 RHSZIUTWVPFPQV-UHFFFAOYSA-N 220.184 1.118 0 50 BDAA in-vitro CCc1c(C(=O)O)nnn1-c1cccc(C)c1 11888124 SSCORHMFMNFQEP-UHFFFAOYSA-N 231.255 1.836 0 50 BDAA O=C(O)c1cc(=O)c2cc(Cl)ccc2[nH]1 5606445 FBHYBXRWVNVMRY-UHFFFAOYSA-N 223.615 1.880 0 50 BDAA in-vitro O=C(O)[C@H]1CCCC[C@H]1c1nc(=S)[nH][nH]1 5816939 DYLXWYPNDHPRPQ-RITPCOANSA-N 227.289 1.826 0 50 BDAA O=C(O)[C@@H](c1ccccc1)[C@H]1CCCCN1 5934232 INGSNVSERUZOAK-NEPJUHHUSA-N 219.284 1.997 0 50 BDAA endogenous,world N[C@@H](Cc1ccccc1)C(=O)NC1CCCC1 11961701 ZJYNYHVEDXMFEQ-ZDUSSCGKSA-N 232.327 1.615 0 50 BDAA CCOC(=O)c1nc(-c2ccncc2)no1 12323399 KJAWTTRLKLWDGL-UHFFFAOYSA-N 219.200 1.308 0 50 BDAA C1CO[C@H](COCCC2CCNCC2)C1 14632387 JTROWEUMRQNJCF-LBPRGKRZSA-N 213.321 1.572 0 50 BDAA CC1=NCCN1S(=O)(=O)c1ccc(C)cc1 19943274 SCIAGIYCUQOFSH-UHFFFAOYSA-N 238.312 1.418 0 50 BDAA Clc1ccc(N2C[C@H]3C[C@H]2CN3)cn1 168701072 BQVKPWLMKZFHIT-APPZFPTMSA-N 209.680 1.286 0 50 BDAA COc1ccccc1CNC(=O)C1CC1 9254040 NFFMKOYAUWAAER-UHFFFAOYSA-N 205.257 1.721 0 50 BDAA COc1cc2c(cc1OC)C(=O)NC(C)(C)C2 1824683 AKSHBROEBVKXPE-UHFFFAOYSA-N 235.283 1.768 0 50 BDAA biogenic COC(=O)c1ccc(C(=O)OC)c(Cl)c1 2528188 FUFFCPIFRICMFH-UHFFFAOYSA-N 228.631 1.913 0 50 BDAA in-vitro O=C(O)[C@]1(n2ccnn2)CCC[C@@H](C2CC2)C1 1875280757 MDSJRYZDQXWVHI-PWSUYJOCSA-N 235.287 1.658 0 50 BDAA C[C@@H](C(=O)Nc1n[nH]c(CO)n1)c1ccccc1 1875296671 HTLHRYCNEJOPEC-MRVPVSSYSA-N 246.270 1.039 0 50 BDAA C[C@H](ONC(=O)[C@H]1CCOC1)c1ccncc1 1875297808 DRWDFOLOGKVUAX-ONGXEEELSA-N 236.271 1.227 0 50 BDAA C[C@@H](C(=O)O)N(C)Cc1nc2ccccc2n1C 237614311 ZJISQJPJGVMOOC-VIFPVBQESA-N 247.298 1.478 0 50 BDAA CN(CC1(C)COC1)C(=O)Cc1cccc(O)c1 584891513 MYNGKKAWHJPWBR-UHFFFAOYSA-N 249.310 1.430 0 50 BDAA C[C@@H](O)c1cccc(S(C)(=O)=O)c1 113322174 AIQAQFDMERPUAH-SSDOTTSWSA-N 200.259 1.143 0 50 BDAA Cc1ccc(-n2c(C)cc(=O)[nH]c2=O)cc1F 9189667 HXNQEXXBHVHOFQ-UHFFFAOYSA-N 234.230 1.282 0 50 BDAA Cc1noc(C23CC(CN2C(=O)C2CC2)C3)n1 2325758585 IKLKEFUHYFMWJP-UHFFFAOYSA-N 233.271 1.236 0 50 BDAA Cn1ncc2ncc(-c3cc(F)n[nH]3)cc21 2325862865 LLABGMZQLUVQSP-UHFFFAOYSA-N 217.207 1.498 0 50 BDAA CC(C)(C)OC(=O)N1CCC2(C(=O)O)CC1C2 953091137 PMXJAZJOEXTZCE-UHFFFAOYSA-N 241.287 1.861 0 50 BDAA CCOc1ccc(C(=O)NC[C@@H]2CCCO2)cc1 29970 BRXPDXWJJZEAOH-ZDUSSCGKSA-N 249.310 1.994 0 50 BDAA CC(=O)C[C@@]1(O)C(=O)Nc2ccc(C)cc21 84481 USCSGOWYAJZZTP-LBPRGKRZSA-N 219.240 1.114 0 50 BDAA CNS(=O)(=O)c1cccc2cccnc12 92742 ZZEQBQRIUNZGEL-UHFFFAOYSA-N 222.269 1.143 0 50 BDAA COC(=O)CS(=O)(=O)c1ccc(Cl)cc1 433590 RWMPWXCERLGUAF-UHFFFAOYSA-N 248.687 1.287 0 50 BDAA NC(=S)NC(=O)Nc1ccc(F)cc1 402037 JDRZYCZFDZMYAL-UHFFFAOYSA-N 213.237 1.191 0 50 BDAA CC1(C[C@H]2[C@H](CC(N)=O)C2(C)C)OCCO1 517795 RBMKLNUHIGZRHT-IUCAKERBSA-N 227.304 1.287 0 50 BDAA biogenic COC(=O)c1ccc(C2CCNCC2)cc1 2391722 GKSBLGJAXZOORS-UHFFFAOYSA-N 219.284 1.940 0 50 BDAA biogenic CC(C)NC[C@H](O)COCc1ccccc1 2451063 IMHNLBMRIAQKAX-ZDUSSCGKSA-N 223.316 1.562 0 50 BDAA C[C@H]1CN=C(NCc2cccnc2)S1 3103384 RVEFYAJEIWNCLZ-QMMMGPOBSA-N 207.302 1.663 0 50 BDAA Cc1nn2cccnc2c1-c1ccnnc1 2356167978 KSYSLEBCKQJHTF-UHFFFAOYSA-N 211.228 1.495 0 50 BDAA O=Cc1cc(C(=O)O)cc2c1OCOC2 4025674 KEBABRDEGSDAMC-UHFFFAOYSA-N 208.169 1.064 0 50 BDAA biogenic C[C@@](O)(CNc1ncnc(N)c1Cl)C1CC1 309788734 TYXSKVCSGFHEPN-SNVBAGLBSA-N 242.710 1.285 0 50 BDAA C[C@@H](NC(=O)CN(C)C)[C@H]1C[C@H]2CC[C@H]1C2 101757548 PEMJBKCIZAWCAG-NOOOWODRSA-N 224.348 1.489 0 50 BDAA O=C1c2ccc(O)cc2C(=O)N1C[C@@H]1CCCO1 21005490 MHNWMCQTCQCGNY-VIFPVBQESA-N 247.250 1.167 0 50 BDAA CC1=C(C)CN(C(=O)[C@H]2CCCC(=O)N2)CC1 280288803 UGMPYWOHMBGBEK-LLVKDONJSA-N 236.315 1.224 0 50 BDAA NCc1cc(=O)[nH]c(-c2ccc(Cl)cc2)n1 23231808 JWMMLYXSAZUHCY-UHFFFAOYSA-N 235.674 1.549 0 50 BDAA CC[C@H]1CN(c2ccnc(N)n2)CC[C@@]1(C)O 67739499 XPBMZOWHWJHUTP-JOYOIKCWSA-N 236.319 1.046 0 50 BDAA O=C(O)c1cc(-c2cnccn2)ccc1F 69048725 PNPMTQRHVYOJKD-UHFFFAOYSA-N 218.187 1.981 0 50 BDAA Cc1ccc(C)c(CP(=O)(O)O)c1 32599765 PIBVXZJQGLZTNM-UHFFFAOYSA-N 200.174 1.981 0 50 BDAA COc1cc2c(cc1OC)NC(=O)CC2 39597955 VYWZXGKPKYGBHI-UHFFFAOYSA-N 207.229 1.589 0 50 BDAA O=C(O)/C=C/C(=O)Nc1ccc2nccnc2c1 2581762 ASTVVEAVFHNUSH-ONEGZZNKSA-N 243.222 1.209 0 50 BDAA COc1ccc(CC(=O)NC2CC2)cc1C 72437777 UASPHHPWFMLBTQ-UHFFFAOYSA-N 219.284 1.825 0 50 BDAA CCC[C@@H]1N=C(O)N([C@@H]2CSC[C@@H]2C)C1=O 328595579 YPMURCOGPVQBME-XHNCKOQMSA-N 242.344 1.663 0 50 BDAA CN1CC(=O)N(c2scnc2C2CC2)C1=O 328594824 CHQIXIRYNQYLDF-UHFFFAOYSA-N 237.284 1.419 0 50 BDAA O=C1c2cccnc2C(=O)N1c1cccc(O)c1 37974416 SFAGKMHPVDPZRD-UHFFFAOYSA-N 240.218 1.588 0 50 BDAA CC1=C[C@H](C)CN(C(=O)c2cc3n(n2)CCC3)C1 334693128 KMQMUHZRSMQOQE-JTQLQIEISA-N 245.326 1.868 0 50 BDAA O=S(=O)(CCC1CC1)N1CCCCCO1 334649635 MIFZYPDFDWBVIO-UHFFFAOYSA-N 233.333 1.534 0 50 BDAA CN(CC(F)F)C(=O)[C@@]1(C)CCCOC1 334740783 XNZXXTIBQABHNK-JTQLQIEISA-N 221.247 1.527 0 50 BDAA COc1ccc(C=O)c(Br)n1 85224826 RURXJGHWFLBUKV-UHFFFAOYSA-N 216.034 1.665 0 50 BDAA CN(CCCO)C(=O)OCc1ccccc1 98213375 LNMLEONEEMXTII-UHFFFAOYSA-N 223.272 1.637 0 50 BDAA Cc1conc1NC(=O)CCc1cnn(C)c1C 179443427 OWOLLHIHNMMWEH-UHFFFAOYSA-N 248.286 1.596 0 50 BDAA COc1cccc2c1NC(=O)[C@H]1CCCN1C2=O 534630536 NBGJYLTZPUEUOM-SECBINFHSA-N 246.266 1.252 0 50 BDAA c1ncc(-c2cc(N3CCCCC3)ncn2)cn1 534671706 UQSNZPFAGBFMGK-UHFFFAOYSA-N 241.298 1.924 0 50 BDAA c1nc(NCc2cc[nH]n2)cc([C@H]2CCOC2)n1 299782140 SIYDKJXBTOVBHW-VIFPVBQESA-N 245.286 1.316 0 50 BDAA CSC[C@H]1CCCN(C(=O)c2cnc[nH]2)C1 294785979 ZQTRYZNMVKTWBL-VIFPVBQESA-N 239.344 1.625 0 50 BDAA CC[C@H](NS(C)(=O)=O)c1nc(C)c(C)s1 822668913 WDXQYNBGGPOYHJ-QMMMGPOBSA-N 248.373 1.760 0 50 BDAA OCCNCc1ccc(Oc2cnccn2)cc1 304429823 UGISNVXMZSPBGS-UHFFFAOYSA-N 245.282 1.351 0 50 BDAA CCC(CC)C(=O)N1C[C@@H](C)[C@H](C(N)=O)C1 408473794 IZPNILBXCIWBAK-PSASIEDQSA-N 226.320 1.002 0 50 BDAA O=C1CNC(=O)N1C/C=C/c1ccccc1 789923737 DSBCQJPRYGESEY-QPJJXVBHSA-N 216.240 1.252 0 50 BDAA Cc1ccc(C(=O)NC2(C(=O)O)CCC2)c(O)c1 164866882 XHANNEANUYAEKD-UHFFFAOYSA-N 249.266 1.438 0 50 BDAA COc1cc(NC(=O)[C@@H](N)C(C)C)ccc1O 1506398391 MMEFLRJYZCNCRX-NSHDSACASA-N 238.287 1.323 0 50 BDAA Cc1cc(NCc2n[nH]cc2C)ncn1 716452331 SZTSDUHCRPSDGN-UHFFFAOYSA-N 203.249 1.429 0 50 BDAA CCOC(=O)c1c(N)sc2c1CCNC2 3614256 PVISNLMZGPDDEI-UHFFFAOYSA-N 226.301 1.153 0 50 BDAA in-vitro Oc1nc(C(F)(F)F)nc2n[nH]cc12 17313362 SPMUOCNXSSGFQZ-UHFFFAOYSA-N 204.111 1.077 0 50 BDAA in-vitro CN1CCC(N(C)CCC2CCOCC2)CC1 32507864 CMYCJOVGYWRHMR-UHFFFAOYSA-N 240.391 1.829 0 50 BDAA Cc1nc(Cn2c(C(C)C)noc2=O)cs1 1857533334 BDZVDKOODBYFFH-UHFFFAOYSA-N 239.300 1.773 0 50 BDAA Cc1ccc(OCCNS(C)(=O)=O)cc1C 16285928 NDRQYQIEZGSPPC-UHFFFAOYSA-N 243.328 1.231 0 50 BDAA NS(=O)(=O)c1ccc(F)c(Cl)c1 5120094 KKVQDRHEXRGIMI-UHFFFAOYSA-N 209.629 1.127 0 50 BDAA in-vitro COC(=O)c1cccc(CN2CCOCC2)c1 20230816 YLFWRCNFZKUNOE-UHFFFAOYSA-N 235.283 1.305 0 50 BDAA in-vitro Clc1cncc(NCCCc2cn[nH]c2)n1 314508496 VQMBUSVACDSEEP-UHFFFAOYSA-N 237.694 1.898 0 50 BDAA OC[C@@]1(F)CCCN([C@@H]2C=CCCC2)C1 334480326 UXZLRAVUCAXMMF-VXGBXAGGSA-N 213.296 1.892 0 50 BDAA O=C1c2ccccc2C(=O)N1Cc1ccncc1 99017 VWLHRMPSMWLHLG-UHFFFAOYSA-N 238.246 1.878 0 50 BDAA Cc1cc(C)cc(NS(=O)(=O)N(C)C)c1 373102 MSYWLGJMKHPEJY-UHFFFAOYSA-N 228.317 1.522 0 50 BDAA COc1cccc(NC(=O)[C@@H]2CCCO2)c1 476302 VWGHRNOZWJNARP-NSHDSACASA-N 221.256 1.813 0 50 BDAA Cc1nnc2sc(-c3cccc(N)c3)nn12 810575 PPOORTJZDQRGSA-UHFFFAOYSA-N 231.284 1.743 0 50 BDAA N=C(N)N1CCN(c2cccc(Cl)c2)CC1 3631878 YPUBLDRXHVIFIU-UHFFFAOYSA-N 238.722 1.355 0 50 BDAA O=C1Nc2ccccc2[C@]1(O)c1ccccc1O 4110364 YSECVRWSKRIOBZ-AWEZNQCLSA-N 241.246 1.580 0 50 BDAA CC(C)(C)OC(=O)N1CCC(N)CC1 4202304 LZRDHSFPLUWYAX-UHFFFAOYSA-N 200.282 1.345 0 50 BDAA in-vitro O[C@](c1ccccc1)([C@@H]1CO1)C(F)(F)F 4284498 ZVHBUEYSUVEOKE-DTWKUNHWSA-N 218.174 1.835 0 50 BDAA Cc1cccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)n1 106716276 GSUHCMLDVCXAFG-GHMZBOCLSA-N 242.278 1.846 0 50 BDAA CC(C)c1cc([C@@H]2NCCc3[nH]cnc32)on1 67740594 BFSZTSIYMDUIPI-LBPRGKRZSA-N 232.287 1.756 0 50 BDAA CCCC[C@@H]1C=CCN1C(=O)C1=NNC(=O)CC1 67846701 LDRXABZNVSEJGY-SNVBAGLBSA-N 249.314 1.210 0 50 BDAA CC(C)/N=c1\ccccn1C(=O)c1ccnn1C 299359538 ZUURVRIALKDPPK-NTCAYCPXSA-N 244.298 1.219 0 50 BDAA O=C1NCCN1C(=O)c1cccc(Cl)c1 103963 BTROLKJFQYVFFC-UHFFFAOYSA-N 224.647 1.505 0 50 BDAA Cc1nnsc1S[C@H](C)C(=O)O 1385571 JFZLTSZKHXCPCB-SCSAIBSYSA-N 204.276 1.412 0 50 BDAA Cc1ccc(-n2cn[nH]c2=O)cc1Cl 38537150 FFUXAHFLJASLJH-UHFFFAOYSA-N 209.636 1.522 0 50 BDAA COC(=O)[C@@H]1CCn2c(nnc2-c2ccoc2)C1 601044231 KNBOQBGLNRIWAV-MRVPVSSYSA-N 247.254 1.274 0 50 BDAA C[C@@H](O)c1cccc(OCCC2OCCO2)c1 120277638 VRAILNKSAAQNNU-SNVBAGLBSA-N 238.283 1.882 0 50 BDAA CC(C)CN1C[C@H]1C(=O)N1CCCCC1 5019506 MBTGLWRCIRODRD-ZSOXZCCMSA-N 210.321 1.339 0 50 BDAA O=C1c2ccccc2CC[C@H]1CN1CCOCC1 31703197 ZSTAKEHYXGXVEV-ZDUSSCGKSA-N 245.322 1.764 0 50 BDAA C[C@H](N)C(=O)N(C)Cc1cc(F)c(F)c(F)c1 158237319 AKOACTBEJLPMAJ-LURJTMIESA-N 246.232 1.410 0 50 BDAA CN(CC(C)(C)C)C(=O)N1C[C@H]2CC[C@H]1CN2 334611213 OCSNOKVFERNTIW-MNOVXSKESA-N 239.363 1.521 0 50 BDAA Cc1nc2c([nH]1)CN(C(=O)C[C@@H]1CCOC1)CC2 426405186 UBUIJPWSOWULFN-JTQLQIEISA-N 249.314 1.029 0 50 BDAA COCCN(CC1CC1)C(=O)c1cncnc1C 97773267 BWGHSKVQDPZRGA-UHFFFAOYSA-N 249.314 1.284 0 50 BDAA O[C@H]1C[C@H]2[C@H]3[C@@H]4[C@@H]5[C@@H]6C=C[C@@H]5[C@]5([C@H](O)C[C@H]2[C@H]45)[C@@]163 247735075 KCTVTMCORKVROT-MWGQSYRKSA-N 242.318 1.042 0 50 BDAA CCCN(CC(=O)O)C(=O)[C@]1(C)CC1(F)F 263189982 LCSSWIOHVQKHNV-VIFPVBQESA-N 235.230 1.355 0 50 BDAA Cc1nccn1CCN[C@@H](C)CCn1cccn1 272337181 BEOVCDGALNAYOA-LBPRGKRZSA-N 247.346 1.456 0 50 BDAA CC(C)(C)OC(=O)c1c(N)nc2ccccn12 390822190 PEMPTKZAEHCYJW-UHFFFAOYSA-N 233.271 1.872 0 50 BDAA C[C@@H](Cn1cncn1)C(=O)N(C)Cc1ccoc1 827627984 GBAGWHXENRASLB-JTQLQIEISA-N 248.286 1.166 0 50 BDAA C=CC(=O)N[C@H](C[C@@H]1CCCO1)C(F)(F)F 1335866722 KKZPLXOVOBFDFY-JGVFFNPUSA-N 237.221 1.789 0 50 BDAA C[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1O 66354196 PSDMSGJMWVMEMV-IUCAKERBSA-N 215.293 1.624 0 50 BDAA in-vitro CCC1(C(=O)N[C@H](C)c2ncon2)CC1 272217446 SPNNWSBLQNRPSV-SSDOTTSWSA-N 209.249 1.437 0 50 BDAA Cc1ccc(OC[C@@H]2CNC(=O)O2)cc1C 71773763 JLXQUPQQJIJRCC-NSHDSACASA-N 221.256 1.791 0 50 BDAA in-vitro CC(C)(C)C[C@H](CO)NC(=O)c1ccc[nH]1 269617499 HEPZRKFHGMMPCL-SECBINFHSA-N 224.304 1.542 0 50 BDAA CCC1(C(=O)N[C@H]2c3ccccc3C[C@H]2O)CC1 270693303 RPRIJQZWXALATK-OLZOCXBDSA-N 245.322 1.951 0 50 BDAA CCC(=O)N(C1CCC1)[C@@H](C)C(=O)OC 170611502 XDZWESAHZXXONK-QMMMGPOBSA-N 213.277 1.339 0 50 BDAA O=C(Cc1ccoc1)N[C@@H]1C[C@H]2OCCC[C@H]12 188307928 FILNJKPGBFEAQP-IJLUTSLNSA-N 235.283 1.506 0 50 BDAA COc1nc(C)cc(NC[C@]2(C)CCOC2)n1 680621772 JZRIETHOOBJEOR-LBPRGKRZSA-N 237.303 1.632 0 50 BDAA c1cn(C[C@@H]2CNCCO2)c(C2CCCC2)n1 1875244003 IAUWWJPDLRYNRU-LBPRGKRZSA-N 235.331 1.529 0 50 BDAA Cc1cnc(N[C@H]2C[C@H](Cn3cncn3)C2)nc1 1776006615 YGYIGGPXJHXJMF-XYPYZODXSA-N 244.302 1.267 0 50 BDAA Cc1cc(F)cc(-c2nccn2CCO)c1 1875249964 NPLYBQAEIAKFJC-UHFFFAOYSA-N 220.247 1.990 0 50 BDAA Cc1ccc(N2C[C@H](C(=O)O)CC2=O)cc1C 34948 FVLRNFDPKXYNTR-SNVBAGLBSA-N 233.267 1.741 0 50 BDAA in-vitro O=C(O)CCCC(=O)Nc1ccccc1 397908 NUDGFGBJFZEEEJ-UHFFFAOYSA-N 207.229 1.880 0 50 BDAA in-vitro CC(=O)N(c1ccccc1)[C@@H](C)C(=O)O 337874 OGRDVTGIBRIYAG-QMMMGPOBSA-N 207.229 1.513 0 50 BDAA COc1ccc(/C=C/C(=O)NC2CC2)cc1OC 453641 XUFUBSQRCQTANL-XBXARRHUSA-N 247.294 1.996 0 50 BDAA Cc1nnc(NCCO)c2ccccc12 2990397 MIYOBARAMBZNSO-UHFFFAOYSA-N 203.245 1.342 0 50 BDAA C[C@@]1(C(=O)NCc2cccnc2)CC1(F)F 335451295 HCRHKGLZUUZASH-JTQLQIEISA-N 226.226 1.743 0 50 BDAA COC(=O)C(C)(C)c1csc(N)n1 238366695 VPDPRKSBSOSNEO-UHFFFAOYSA-N 200.263 1.176 0 50 BDAA in-vitro COC(=O)c1cc(F)c2nc(C)cn2c1 1875291270 TUTYEAXJARMFFT-UHFFFAOYSA-N 208.192 1.568 0 50 BDAA CON(C)C(=O)c1ccc(Cl)nc1 16697436 IJUKASNMWCZHHA-UHFFFAOYSA-N 200.625 1.368 0 50 BDAA in-vitro NCC(=O)Nc1ccc(Br)cc1F 19093030 WVYGKIWIPJOTKI-UHFFFAOYSA-N 247.067 1.485 0 50 BDAA in-vitro CSCCCCNC(=O)[C@@H]1CCC[C@H]1N 158408787 WGDKAKVWPOYGSF-NXEZZACHSA-N 230.377 1.373 0 50 BDAA CC[C@@]12C[C@@H]1CN(CCn1cnnc1C)C2 1772803919 ALPLTPLSDCKAKY-NEPJUHHUSA-N 220.320 1.318 0 50 BDAA O=C(O)[C@@H](c1cccs1)N1CCOCC1 12954322 UUCFFFMUBSIDDV-SECBINFHSA-N 227.285 1.206 0 50 BDAA CNC(=O)c1cccnc1NC[C@@]1(C)CCCO1 152534079 NPHVHYMQRJXTDL-CYBMUJFWSA-N 249.314 1.422 0 50 BDAA O=C(O)CCOc1ccc(F)cc1F 111273 KELQPDLVHXMGBI-UHFFFAOYSA-N 202.156 1.818 0 50 BDAA in-vitro CC(=O)N1CC(OCc2ccccc2F)C1 1875271879 KONJPDQHTYAEMB-UHFFFAOYSA-N 223.247 1.573 0 50 BDAA C=CC(=O)NCCCCC1(C)OCCO1 1775999706 UPIQTCXMNKSCTG-UHFFFAOYSA-N 213.277 1.222 0 50 BDAA C=CC(=O)N[C@@]1(CO)CCCC(C)(C)C1 1776003743 ADHQELZNCCOALN-LBPRGKRZSA-N 211.305 1.620 0 50 BDAA COC(=O)C[C@H](O)CCc1ccc(OC)cc1 71783659 BIQNHKQJWNUDRV-LLVKDONJSA-N 238.283 1.552 0 50 BDAA CN1CCN(C(=O)[C@@H]2CCC[C@@H](F)C2)CC1 335560376 CBMLTOWRQHJJRJ-GHMZBOCLSA-N 228.311 1.289 0 50 BDAA COC(=O)c1csc(C(=O)OC)c1C 35814 RSYMPAMELGIPOR-UHFFFAOYSA-N 214.242 1.630 0 50 BDAA CC(=O)CC(=O)NC1C2CC3CC(C2)CC1C3 449651 UGKQVLQBJHXWNZ-UHFFFAOYSA-N 235.327 1.906 0 50 BDAA O=C(Cn1cncc1Cl)c1ccncc1 1508647 FLVSTAYIWJBCJU-UHFFFAOYSA-N 221.647 1.814 0 50 BDAA CCCCC(=O)NC(=O)c1ccccc1O 2494002 KUDWTNWOKRUQFZ-UHFFFAOYSA-N 221.256 1.839 0 50 BDAA CCOC(=O)c1ccc(C(=O)OCC)c(N)c1 2564323 BDFDXMSSBFNAQG-UHFFFAOYSA-N 237.255 1.622 0 50 BDAA O=C(NCc1ccco1)c1ccc2c(c1)OCO2 2674865 AHFZNYQQOYJWQD-UHFFFAOYSA-N 245.234 1.938 0 50 BDAA O=C(CN1CCCCC1)NCc1ccccc1 2841815 LVXRORSBGFMVNL-UHFFFAOYSA-N 232.327 1.789 0 50 BDAA CNS(=O)(=O)c1cccc(Cl)c1 6079079 CTTNCAFVFUYMQN-UHFFFAOYSA-N 205.666 1.248 0 50 BDAA O=C(O)[C@H]1CCCCN1Cc1ccccn1 8699120 IAFCDOYHRSJFAY-LLVKDONJSA-N 220.272 1.521 0 50 BDAA Cc1nc2c(N3C[C@H]4CC[C@H]3C4)ncnc2o1 102098966 KHTMGGAFSRLNKX-IUCAKERBSA-N 230.271 1.915 0 50 BDAA CC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C(=O)O 117569702 AYHWHPDMLFMSLP-RKDXNWHRSA-N 243.303 1.964 0 50 BDAA Cc1cc(C(=O)NC[C@@](C)(O)C2CC2)ccn1 310100060 BBXXFAWVSIWTTO-CYBMUJFWSA-N 234.299 1.281 0 50 BDAA O=C(O)[C@@](O)(c1ccccc1)C1CCC1 12336849 ZHGXYXVTCLJDSI-GFCCVEGCSA-N 206.241 1.759 0 50 BDAA FC(F)(F)[C@H]1CC[C@@H](C2CCNCC2)CN1 309326222 RJJCPNKPXDBUBE-NXEZZACHSA-N 236.281 1.917 0 50 BDAA CSCC(=O)N1CCC[C@@H]1[C@H]1CCCN1C 229419889 AXZMEPUJJQFTQK-GHMZBOCLSA-N 242.388 1.435 0 50 BDAA CC(C)n1ncnc1CNC(=O)[C@H]1CC1(C)C 280769751 MVBCEMUCILIVNG-SECBINFHSA-N 236.319 1.521 0 50 BDAA CCOC(=O)c1c(C)nc2ncccn12 615077 CDIPVNSOOQOWCY-UHFFFAOYSA-N 205.217 1.214 0 50 BDAA CCS(=O)(=O)Nc1cc(F)ccc1C 6699244 NFLGSAGBLLGBKB-UHFFFAOYSA-N 217.265 1.896 0 50 BDAA C[C@@H]1COCC[C@@H]1C(=O)N1CC(OC(F)F)C1 336165675 OKLKRJWDCDLNLJ-APPZFPTMSA-N 249.257 1.109 0 50 BDAA O=C(c1ccccc1)[C@H]1CC[C@H]1C(=O)O 238661426 MUYBSVYPZZLXBL-VHSXEESVSA-N 204.225 1.980 0 50 BDAA CC1=C(C(=O)N2CC[C@H](C(=O)O)[C@@H]2C)CCC1 263216669 PSMHPFMWZPBVJO-ONGXEEELSA-N 237.299 1.808 0 50 BDAA Cc1ccc(NC(=O)[C@H](N)CC(F)F)c(C)n1 336726922 VPOGSZGSGVBMSL-MRVPVSSYSA-N 243.257 1.619 0 50 BDAA NC[C@@H]1Cc2cccc(-c3ncccn3)c2O1 71278605 UFEPIIJCKIXSHS-JTQLQIEISA-N 227.267 1.406 0 50 BDAA CN(C(=O)[C@H]1CCC(C)(C)C1)[C@@H]1CCNC1=O 334275484 MQWPBBLOOLCMIY-VHSXEESVSA-N 238.331 1.160 0 50 BDAA C[C@H](NC(=O)CC[C@H]1CCCO1)[C@H]1CCCO1 241401150 NBMUMQLJILOCAB-QJPTWQEYSA-N 241.331 1.629 0 50 BDAA CCOC(=O)NC(=S)Nc1ccc(C)cn1 71773381 RIALEDDVUZGYDN-UHFFFAOYSA-N 239.300 1.833 0 50 BDAA C[C@H](NC(=O)C1=NCCN1)c1ccc(F)cc1 40456263 NVBZWKUDZLACLZ-QMMMGPOBSA-N 235.262 1.005 0 50 BDAA COC(=O)c1c(Cl)ccnc1OC 85210408 QGZHMVMVSJXJTL-UHFFFAOYSA-N 201.609 1.530 0 50 BDAA C[C@@H]1CN(Cc2ccccc2)C[C@H]1CO 96300726 MQIQTRXCBIVWTN-YPMHNXCESA-N 205.301 1.747 0 50 BDAA O=C(CC(=O)C1CC1)Nc1ccccc1 141474965 XYYMRVRPROCKBO-UHFFFAOYSA-N 203.241 1.994 0 50 BDAA C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1CN 97759081 BWXDXUVIZLNSHM-BDAKNGLRSA-N 214.309 1.448 0 50 BDAA Cc1nccn1CCc1nc([C@H]2CCOC2)no1 96138763 YRWDHRSTNWTWIL-JTQLQIEISA-N 248.286 1.321 0 50 BDAA c1cc2nncn2nc1NCC1CCSCC1 297048882 IHVKXZNLZCOMNV-UHFFFAOYSA-N 249.343 1.679 0 50 BDAA CCCC[C@@H](NS(C)(=O)=O)c1cccnc1 534590778 XGFFJOZANJHLHJ-LLVKDONJSA-N 242.344 1.862 0 50 BDAA OC[C@@]12C[C@H]1CN(CC=C(Cl)Cl)C2 851968434 NCSUYHYZJKLXJY-CBAPKCEASA-N 222.115 1.620 0 50 BDAA OC[C@@H]1CCC2(CCC3(CC2)OCCO3)O1 953119695 ARCXBRBDPSLBNL-JTQLQIEISA-N 228.288 1.214 0 50 BDAA COCCOc1cnc(N)nc1C(C)(C)C 725255484 ULTKDUAHINLSRR-UHFFFAOYSA-N 225.292 1.382 0 50 BDAA O=[S@](O)CCOc1ccc(F)cc1 675060521 AVKQBXVYZWOZQL-UHFFFAOYSA-N 204.222 1.426 0 50 BDAA COC(=O)c1nc(Br)ccc1F 47202542 DFERTYLJNAEEPK-UHFFFAOYSA-N 234.024 1.770 0 50 BDAA in-vitro COc1c(C)cnc(CN2CC[C@H](CN)C2)c1C 50249114 RQSPWCBOFYBFSI-GFCCVEGCSA-N 249.358 1.488 0 50 BDAA O=C(CCc1ccc(O)cc1)N1CCC[C@H]1CO 133134351 ITIVYCHJMPZKRP-LBPRGKRZSA-N 249.310 1.308 0 50 BDAA O=C(c1ccc2nc[nH]c2c1)N1CC=CCC1 165383209 NLDYICZIPWYYEA-UHFFFAOYSA-N 227.267 1.965 0 50 BDAA O=c1cnccn1Cc1ccc(F)cc1F 304539688 CZXRMIJBPSFGPL-UHFFFAOYSA-N 222.194 1.570 0 50 BDAA O=C(c1cscn1)N1CCC=C(F)C1 272079975 JEMZTPAAWFAYEN-UHFFFAOYSA-N 212.249 1.842 0 50 BDAA C[C@@H]1CN(c2ncnc3n[nH]cc23)[C@@H](C)[C@@H]1C 642317996 DMTUJCBASKMMQJ-HLTSFMKQSA-N 231.303 1.834 0 50 BDAA COc1ccc(F)cc1[C@H](C)NC(N)=O 193938946 OAYAINZQHWWBHL-LURJTMIESA-N 212.224 1.564 0 50 BDAA C=CC(=O)N1CCC[C@@H](OC2CCC2)C1 691802661 VJEQBDNBXNXGNW-LLVKDONJSA-N 209.289 1.733 0 50 BDAA Nc1cccc(C(=O)O)c1Br 40564460 PAGROCHVTXMVTP-UHFFFAOYSA-N 216.034 1.730 0 50 BDAA in-vitro CCN(CC)CCOCCN(CC)CC 1723262 MELCWEWUZODSIS-UHFFFAOYSA-N 216.369 1.687 0 50 BDAA in-vitro Cc1nn(C)c(NC(=O)Cc2ccon2)c1C 330814357 LTYQWWRDEPAFBS-UHFFFAOYSA-N 234.259 1.206 0 50 BDAA COc1ccc([C@H](C(=O)O)N(C)C)cc1 16873043 MLRPRAUQNABPHF-SNVBAGLBSA-N 209.245 1.383 0 50 BDAA in-vitro CCSCC[C@@H](C)N(C)C(=O)[C@@H](C)N 121643677 MCLMRJIDUQYFBT-RKDXNWHRSA-N 218.366 1.324 0 50 BDAA CC(C)OCC(=O)N1CCCC[C@@H]1CC(=O)O 157996433 RHHSKJHZQVMKAT-SNVBAGLBSA-N 243.303 1.267 0 50 BDAA CCS(=O)(=O)CCN1C[C@H](C)CC[C@H]1C 247686532 VBTIMLISJQLTOI-GHMZBOCLSA-N 233.377 1.542 0 50 BDAA Cn1c(C(=O)N2CCNCC2)cc2ccccc21 11737086 RPEYOALTSDEQOU-UHFFFAOYSA-N 243.310 1.224 0 50 BDAA C[C@@H]1CCC[C@@H](NCCN2CCOCC2)C1 19637501 OLZAXJVRHIMHKT-CHWSQXEVSA-N 226.364 1.487 0 50 BDAA c1cc(-c2nnc(C3CCNCC3)o2)ccn1 19780351 YHLMXXMMZLBIMG-UHFFFAOYSA-N 230.271 1.599 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@H](C(N)=S)C1 1437266 FKLPAGOTHFVRLL-ZETCQYMHSA-N 230.333 1.530 0 50 BDAA in-vitro C1CC(c2nc([C@@H]3CN4CCC[C@H]4CO3)no2)C1 225599858 HYNXAULQTVKROM-QWRGUYRKSA-N 249.314 1.873 0 50 BDAA COC(=O)c1ccc(N2CCOCC2)cc1 4052140 MMSNLLYQDUZFFR-UHFFFAOYSA-N 221.256 1.310 0 50 BDAA in-vitro CCOC(=O)[C@H]1CCCC[C@@H]1C(=O)OCC 4557452 ZTUZDYWYNQDJKR-UWVGGRQHSA-N 228.288 1.919 0 50 BDAA in-vitro Clc1cccc(CN2CCNCC2)c1 19230053 JTEQMTYOCBFLNH-UHFFFAOYSA-N 210.708 1.745 0 50 BDAA in-vitro COc1cccc(CN(C)Cc2nc[nH]n2)c1C 929810995 DNRRUBVMIVLJCD-UHFFFAOYSA-N 246.314 1.754 0 50 BDAA O[C@@H]1CCC[C@H]1Sc1nc2cncnc2[nH]1 1875282251 VBTBOTCWBJVVKO-HTQZYQBOSA-N 236.300 1.358 0 50 BDAA O=C(NCC1CC1)c1cc(O)nc2c1CCCN2 1875292325 DOCKRAMACDNKNJ-UHFFFAOYSA-N 247.298 1.285 0 50 BDAA Cc1cnc(NC(=O)Cc2cc[nH]n2)cc1C 1875297435 PWMRPILATSMDPZ-UHFFFAOYSA-N 230.271 1.603 0 50 BDAA C[C@H]1NCCN(C(=O)c2cccc(CO)c2)[C@@H]1C 888096553 IWZBDHDDOQCYBB-GHMZBOCLSA-N 248.326 1.001 0 50 BDAA NC(=O)CC1CCN(CC[C@H]2CC2(F)F)CC1 826835023 CGBOXZWWMPMXFR-JTQLQIEISA-N 246.301 1.619 0 50 BDAA C[C@@]1(c2ccc3ccccc3c2)NC(=O)NC1=O 188917 IZHDQRZCNDMXAH-AWEZNQCLSA-N 240.262 1.894 0 50 BDAA O=C(Nc1ccccn1)[C@H]1CCCC[C@H]1C(=O)O 214314 BEYYWYBNNIFKOZ-VHSXEESVSA-N 248.282 1.911 0 50 BDAA CC(=O)N1CCC[C@H]1C(=O)Nc1ccc(C)cc1 280756 RJJMNVWZCCBWOL-ZDUSSCGKSA-N 246.310 1.944 0 50 BDAA CCOc1ccc(-c2cn(CC(N)=O)cn2)cc1 375521 MBXLKCBVFNKZGG-UHFFFAOYSA-N 245.282 1.434 0 50 BDAA O=C(c1ccc2ccccc2n1)N1CCOCC1 447635 UFSHEHQPBZNEBK-UHFFFAOYSA-N 242.278 1.707 0 50 BDAA COc1ccc(C)cc1S(=O)(=O)NC1CC1 1057367 HCVUYTWHJIWEAL-UHFFFAOYSA-N 241.312 1.444 0 50 BDAA COc1ccc([C@H](N)CC(=O)O)c(Cl)c1 2533989 LRFAAGDESDVAMB-SECBINFHSA-N 229.663 1.823 0 50 BDAA Cc1oc(C(=O)O)cc1CS[C@H](C)C(=O)O 4851311 ZFVUVKOGJFBIOI-ZCFIWIBFSA-N 244.268 1.993 0 50 BDAA Cc1onc(C(=O)O)c1Cn1cc(Cl)cn1 6658333 VTMZXGXVWTYXGP-UHFFFAOYSA-N 241.634 1.579 0 50 BDAA COc1cc(C)c(C)cc1S(=O)(=O)N(C)C 6742934 VNPVCIUVKZEYCJ-UHFFFAOYSA-N 243.328 1.562 0 50 BDAA Cc1cc(C)nc(NC[C@](C)(O)C2CC2)n1 309284023 OBFISNFMRWFTRR-LBPRGKRZSA-N 221.304 1.666 0 50 BDAA CC1(C)CCCC2=C1C[C@@H]1C(=O)NNC(=O)[C@H]1C2 273011 BABIJJWXNCRSSX-UWVGGRQHSA-N 248.326 1.680 0 50 BDAA biogenic Cc1ccc(-c2cnnc(N3CCCO3)n2)o1 12111817 ULRGDOHQLFPAOX-UHFFFAOYSA-N 232.243 1.582 0 50 BDAA CCCCO[C@@H](C)n1cc(Cl)c(=O)[nH]c1=O 2183546 FXBDLZPRXMFFKM-ZETCQYMHSA-N 246.694 1.525 0 50 BDAA OCCC(F)(F)C(F)(F)Br 2555160 RTTCOQHNKANLOS-UHFFFAOYSA-N 224.979 1.992 0 50 BDAA biogenic,in-vitro COc1cc(-n2ccc(N)n2)ccc1F 230107986 DMKZWJUGNLEKRV-UHFFFAOYSA-N 207.208 1.602 0 50 BDAA COc1ccc(NC(=O)[C@H](C)C(=O)O)c(C)c1 122133640 KGZLZNLOXZXURW-QMMMGPOBSA-N 237.255 1.663 0 50 BDAA CC(=O)c1ccccc1C(=O)NCC1(C)COC1 215921383 LSQFGGVWWOWJKV-UHFFFAOYSA-N 247.294 1.656 0 50 BDAA CS(=O)(=O)Nc1nnc(-c2ccccc2)o1 153588137 SMRINOFBTJRAJL-UHFFFAOYSA-N 239.256 1.108 0 50 BDAA CC[C@@H]1CCCCN1c1ncc(C(=O)O)cn1 126415325 VTTBDJUGSGLOBC-SNVBAGLBSA-N 235.287 1.944 0 50 BDAA Cn1cccc1C(=O)NC1CC(F)(F)C1 336117939 AHYGAERSCHIPPV-UHFFFAOYSA-N 214.215 1.553 0 50 BDAA OC[C@H]1CNC[C@@H]1c1ccc(Cl)cc1 98089092 CAPQIHOUMBRMTA-MWLCHTKSSA-N 211.692 1.635 0 50 BDAA c1ccc(CN2CC3(C2)CC2(CNC2)C3)cc1 96024437 AXJXDTHNAQAFIF-UHFFFAOYSA-N 228.339 1.872 0 50 BDAA Cc1ocnc1C(=O)N1CCN2CCCC[C@@H]2C1 97756563 DMVGLVNZRKDGQY-LLVKDONJSA-N 249.314 1.293 0 50 BDAA N[C@@H]1CCCC[C@H]1NC(=O)[C@H]1C[C@H]2CC[C@H]1C2 242750294 ZKLONSUVCHGLCQ-JZRPKSSGSA-N 236.359 1.809 0 50 BDAA Cc1noc(CCNC(=O)C[C@H]2C=CCC2)n1 299429858 LGYQWHJOHCCBQG-JTQLQIEISA-N 235.287 1.393 0 50 BDAA O=C(C1CC=CC1)N1CCC[C@H]1Cn1ccnn1 299745917 UBYSSAHRTQENNW-LBPRGKRZSA-N 246.314 1.235 0 50 BDAA O=C1[C@H]([C@@]2(O)C[C@H]3C=C[C@H]2C3)[C@H]2C=C[C@H]1C2 257356856 KRJLSROHJJOJAS-OIMSZVIISA-N 216.280 1.705 0 50 BDAA COCC(C)(C)NC(=O)C[C@H]1CCCCN1C 534652334 BKHDJZSAYZSDIR-LLVKDONJSA-N 242.363 1.402 0 50 BDAA CN1C(=O)C(C)(C)c2cc(C(=O)O)ccc21 41628084 PWJVVMYLEYLDLK-UHFFFAOYSA-N 219.240 1.639 0 50 BDAA in-vitro Cc1cc(CN(C)CC2(CO)CCCC2)n[nH]1 670434155 BPMSMYXTCAIOSY-UHFFFAOYSA-N 237.347 1.703 0 50 BDAA COCCC(=O)c1nc(C(=O)O)cs1 757122029 DJNJLVAPCUILLI-UHFFFAOYSA-N 215.230 1.061 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@@]12CCCNC2 75824152 CSDLLXOIJNMILT-GFCCVEGCSA-N 226.320 1.749 0 50 BDAA in-vitro CC(C)(C)OC(=O)N[C@H]1C(=O)OCC1(C)C 203122059 VFMOQDRCUISPFG-ZETCQYMHSA-N 229.276 1.463 0 50 BDAA CN[C@@H]1CCCN(Cc2cc(OC)ns2)C1 399063651 PJNRCWMDNWFWQH-SECBINFHSA-N 241.360 1.336 0 50 BDAA CCCCN(C)c1nc(COC)ns1 170648152 QJRVCPMUWMQCHO-UHFFFAOYSA-N 215.322 1.921 0 50 BDAA O=C(Nc1cnns1)[C@@H]1COc2ccccc21 170605816 LBZHEMSJGHKVSS-MRVPVSSYSA-N 247.279 1.653 0 50 BDAA Cc1ccc(N2CCN3CCCC[C@@H]3C2)nn1 585098267 OJJSLKCRWIZUKK-GFCCVEGCSA-N 232.331 1.460 0 50 BDAA COC(=O)C1(Cn2c(=O)ccc3[nH]ccc32)CC1 585122981 MRYOEGDKBYWZIY-UHFFFAOYSA-N 246.266 1.283 0 50 BDAA Cc1nnc([C@@H](C)N[C@@H](CCO)C(C)C)o1 195563994 WGADTWHVHVKMRK-SCZZXKLOSA-N 227.308 1.436 0 50 BDAA Cc1nnc([C@@H](C)N[C@H](CCO)C(C)C)o1 195563996 WGADTWHVHVKMRK-PSASIEDQSA-N 227.308 1.436 0 50 BDAA Cc1ccccc1OCC(=O)NC[C@@H]1CCCO1 362627 SUDKILXAJJXUQS-LBPRGKRZSA-N 249.310 1.669 0 50 BDAA CC(=O)Nc1cccc2ccc(C)[n+](C)c12 1857525960 GUUFKMZOVZBANR-UHFFFAOYSA-O 215.276 1.931 0 50 BDAA CNC(=S)NCc1ccc2c(c1)OCO2 1155164 GNEAONQCZYCERC-UHFFFAOYSA-N 224.285 1.009 0 50 BDAA CCOC(=O)[C@H]1CCC[C@@H](C(=O)OCC)C1 5856951 MAQGUOIUBYAVNL-AOOOYVTPSA-N 228.288 1.919 0 50 BDAA in-vitro O=C(OC[C@@H]1OCCS1)c1ccccc1 34623690 PCXPPEVXIKTQGP-SNVBAGLBSA-N 224.281 1.933 0 50 BDAA in-vitro Cc1nn(CCC(N)=O)c(C)c1Br 34925225 UYFIVANAHNITRK-UHFFFAOYSA-N 246.108 1.138 0 50 BDAA in-vitro CC(=O)Nc1nc2nc(C)c(Cl)c(C)n2n1 16527108 KDDQZRQUGAAZBT-UHFFFAOYSA-N 239.666 1.353 0 50 BDAA O=Cc1cccc(O)c1Br 2575255 OHXPHMPERMIICA-UHFFFAOYSA-N 201.019 1.967 0 50 BDAA in-vitro CC(=O)N1CCN(c2cnccc2C)CC1 225599238 QOYHPJCOBLKZCD-UHFFFAOYSA-N 219.288 1.059 0 50 BDAA CNC(=O)c1cccc(N)c1Br 225567644 QBKAULDQRANFKP-UHFFFAOYSA-N 229.077 1.391 0 50 BDAA in-vitro CCOC(=O)c1ncc2ccccc2n1 32099935 QFABTMLXPTVXSX-UHFFFAOYSA-N 202.213 1.807 0 50 BDAA in-vitro O=C(O)[C@@H]1CCCCN1C(=O)[C@H]1C[C@@H]1C1CC1 128594586 KLWLTLSVYMVIRW-VWYCJHECSA-N 237.299 1.498 0 50 BDAA C=CC(=O)NC[C@H]1CCC(OC)(OC)C1 1875368260 DISNLHLGUWKUFT-VIFPVBQESA-N 213.277 1.078 0 50 BDAA CNC(=O)c1c(C)[nH]c(-c2ccc(C)o2)nc1=O 1875318050 BPXJNWGKNHKPCZ-UHFFFAOYSA-N 247.254 1.006 0 50 BDAA Cc1nccn1CCN(C)CCc1ccccn1 252484908 GKIQUZDAGCFUPO-UHFFFAOYSA-N 244.342 1.761 0 50 BDAA Cc1cnc(Nc2c(C)cnn2C)nc1N(C)C 2100483264 GQYPJUGPKAIQQN-UHFFFAOYSA-N 246.318 1.637 0 50 BDAA C[C@@H](CN)N(C)C(=O)c1cc2c(s1)CCC2 237465581 VYIAXLSALVWREN-QMMMGPOBSA-N 238.356 1.656 0 50 BDAA COc1ccccc1NC(=O)CCC(=O)O 64852 PRKZZDBCWQJVMT-UHFFFAOYSA-N 223.228 1.499 0 50 BDAA biogenic O=c1c2ccccc2nc2n1CCS2 69152 RMGOGXTUOWYYMF-UHFFFAOYSA-N 204.254 1.502 0 50 BDAA biogenic COc1cccc(C(=O)c2c[nH]c(C(=O)O)c2)c1 170433 FVPSRHTWXLDYEU-UHFFFAOYSA-N 245.234 1.953 0 50 BDAA Cc1ccc(F)c(N2C[C@H](C(=O)O)CC2=O)c1 305828 QSGKDHFXZIPZLQ-MRVPVSSYSA-N 237.230 1.572 0 50 BDAA Cc1occc1C(=O)N[C@@H](C)[C@H]1CCCO1 1055648 OWTIFGURJYNEKS-GZMMTYOYSA-N 223.272 1.885 0 50 BDAA CNS(=O)(=O)c1ccc(Cl)c(Cl)c1 1700292 HRRNFMGIBBKSTL-UHFFFAOYSA-N 240.111 1.902 0 50 BDAA COc1ccc(-c2cnc3cnccn23)cn1 2356156446 BYPLKMWAQHHWML-UHFFFAOYSA-N 226.239 1.800 0 50 BDAA CCOC=C(C(=O)OCC)C(=O)OCC 3860362 LTMHNWPUDSTBKD-UHFFFAOYSA-N 216.233 1.033 0 50 BDAA in-vitro Cc1ccc(NS(C)(=O)=O)cc1F 6730927 HBYKKLHGXQITRT-UHFFFAOYSA-N 203.238 1.506 0 50 BDAA CCOc1cccc(C(=O)NC[C@@H]2CCCO2)c1 8911295 QNADQFDUUBZQAX-ZDUSSCGKSA-N 249.310 1.994 0 50 BDAA COC1CCC(NC[C@@]2(O)CCO[C@@H]2C)CC1 228061730 LWIHUVKEOAUZJB-XVSSEFHLSA-N 243.347 1.074 0 50 BDAA CC(C)(C)OC(=O)N[C@@H]1CC[C@H](CO)OC1 114195007 LKBZAGUOZDYGKG-RKDXNWHRSA-N 231.292 1.051 0 50 BDAA O=C1c2ccccc2OC[C@@H]1CN1CCOCC1 23623347 GLDIJPLXTYDJBQ-NSHDSACASA-N 247.294 1.210 0 50 BDAA COc1cc(NC[C@@H](O)c2ccccc2)ncn1 32587360 JSKBYWKLLWIAII-LLVKDONJSA-N 245.282 1.631 0 50 BDAA Cc1cc(-c2n[nH]c(=S)n2N)c(C)o1 34972179 WXRZASCOMCCEDE-UHFFFAOYSA-N 210.262 1.531 0 50 BDAA CC[C@]1(c2ccccc2)NC(=O)NC1=O 546 UDTWZFJEMMUFLC-LLVKDONJSA-N 204.229 1.131 0 50 BDAA biogenic,world O=c1cc(NC2CCCCCC2)[nH]c(=O)[nH]1 2841159 MLHAILAUTHONAR-UHFFFAOYSA-N 223.276 1.198 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@H](F)[C@H](CN)C1 72267106 XGPKBQDMQMWFFR-BDAKNGLRSA-N 232.299 1.540 0 50 BDAA C[C@]12N=NC[C@H]1C(=O)N(c1ccccc1F)C2=O 4721434 WKPQSVOPHWDROS-MADCSZMMSA-N 247.229 1.540 0 50 BDAA N[C@H]1CC(=O)N(CCCc2ccccc2)C1 37719744 FUVIFJVRKBGPQG-LBPRGKRZSA-N 218.300 1.179 0 50 BDAA O=C(OCc1ccccc1)C(=O)C(F)(F)F 71781008 ONBNKIRXWKYVJL-UHFFFAOYSA-N 232.157 1.861 0 50 BDAA Cc1ncoc1C(=O)N(C1CC1)[C@H](C)C(=O)O 262598280 JHTMEHRFCLETNN-SSDOTTSWSA-N 238.243 1.061 0 50 BDAA NS(=O)(=O)CCC12CC3CC(CC(C3)C1)C2 72194248 QFLOGJHFNSMGRS-UHFFFAOYSA-N 243.372 1.881 0 50 BDAA CC(C)(C)S(=O)(=O)c1ccccc1N 74938168 KWHDUFGXUFKIFK-UHFFFAOYSA-N 213.302 1.841 0 50 BDAA CCCc1nnc2sc([C@@H]3CCOC3)nn12 71749061 SMSGCLQIVUMOMU-SSDOTTSWSA-N 238.316 1.642 0 50 BDAA Cc1cc(C(=O)N[C@H](C)C(C)(F)F)cnn1 334634371 MVLVSRSACPDNJV-SSDOTTSWSA-N 229.230 1.559 0 50 BDAA C[C@H]1CCCN1C(=O)Nc1nncs1 174132417 CMCJZOXGPAQXEZ-LURJTMIESA-N 212.278 1.554 0 50 BDAA CC(C)n1ccc2c(nnc3ccnn32)c1=O 40388006 DDYVWXJRIRHJDM-UHFFFAOYSA-N 229.243 1.020 0 50 BDAA CCOC(=O)c1cc(Cl)nc(C)n1 85391127 BYRWXFDWTJXLBT-UHFFFAOYSA-N 200.625 1.615 0 50 BDAA CCO[C@H](C)C(=O)NCc1cnc2c(c1)CCC2 426419985 CQUNEYOYXPOEGB-SNVBAGLBSA-N 248.326 1.612 0 50 BDAA O=C1c2ccccc2CN1[C@@H]1CCNC1 40449800 VWSCJPFMSDBIHM-SNVBAGLBSA-N 202.257 1.004 0 50 BDAA CCOCCNC(=O)[C@@H](C)n1cc(Cl)cn1 426658536 SVDRIHNIKNDEEG-MRVPVSSYSA-N 245.710 1.250 0 50 BDAA Cc1cnc(N[C@H]2CC[C@H](CN)C2)nc1 382455341 QGCMTXAURYWOSQ-UWVGGRQHSA-N 206.293 1.324 0 50 BDAA CCOCCOc1ccc([S@](=O)O)cc1 146690802 JADSYPSTDCEYNX-UHFFFAOYSA-N 230.285 1.683 0 50 BDAA Cc1cc(=O)[nH]cc1I 91302281 GNUXIOPGOGFVSK-UHFFFAOYSA-N 235.024 1.288 0 50 BDAA CCn1nccc1-c1cc(OC(C)C)nc(N)n1 534592689 QOSDPVBPACFRJA-UHFFFAOYSA-N 247.302 1.729 0 50 BDAA C[C@H]1CNCCN1Cc1ccc2cc[nH]c2n1 534633513 USLHMXBMTAEXAA-JTQLQIEISA-N 230.315 1.357 0 50 BDAA CC(C)(C)OC(=O)N1CCC(=O)[C@@]1(C)C(=O)O 263624183 OCUHXQRCNPAURP-NSHDSACASA-N 243.259 1.040 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@H]2CC[C@H](C1)[C@@H]2O 148453581 XKTZALADSXGEHI-MYJAWHEDSA-N 227.304 1.624 0 50 BDAA Nc1ncc(N[C@@H]2C=C[C@H](CO)C2)nc1Cl 585092782 NJPRZJUVWFKBTG-NKWVEPMBSA-N 240.694 1.061 0 50 BDAA C=CC(=O)N[C@H](c1nccn1C)C1CCOCC1 585122706 MSJQKMNEXHBDFD-LBPRGKRZSA-N 249.314 1.190 0 50 BDAA CON(C)C(=O)c1cc(C)cnc1Cl 39961301 HYCMGOXJFZMPHD-UHFFFAOYSA-N 214.652 1.677 0 50 BDAA in-vitro Cn1cc(CNC(=O)Nc2ccccc2)cn1 2767849 GFTOHKGDTOOIIC-UHFFFAOYSA-N 230.271 1.742 0 50 BDAA C[C@H](C(=O)O)[C@H](C(=O)O)c1ccccc1 4797955 MLAWEKSPGNGPNZ-CBAPKCEASA-N 208.213 1.576 0 50 BDAA Cn1cnc2c(Br)cccc2c1=O 128241290 BVKMGYYVHYYEFD-UHFFFAOYSA-N 239.072 1.696 0 50 BDAA Cc1cc(O)nc(C(=O)N2CC[C@H](C)[C@H]2C)c1 334396988 CQPKLXAIJXNDPS-VHSXEESVSA-N 234.299 1.966 0 50 BDAA COc1ncc([C@H]2CCCC(=O)C2)c(OC)n1 261506832 BKEOUSACXRADPA-QMMMGPOBSA-N 236.271 1.721 0 50 BDAA NC(=O)N1C(=O)Cc2cc(Cl)ccc21 33994190 WGRHBRAKCHCGER-UHFFFAOYSA-N 210.620 1.308 0 50 BDAA in-vitro O=C(O)/C=C/c1cnn(-c2ccccc2)n1 4205354 SWDBQUZCLPBXSD-VOTSOKGWSA-N 215.212 1.365 0 50 BDAA CC(C)CNC(=O)[C@@H]1CC[C@H](C(=O)O)C1 232569777 XYOHAOMHRDPNKO-BDAKNGLRSA-N 213.277 1.260 0 50 BDAA C[C@H]1CN(C(=O)c2ccc(N)cc2)C[C@@H](C)O1 12341466 IKSBDRQBCCVQBT-AOOOYVTPSA-N 234.299 1.518 0 50 BDAA CCOC(=O)c1[nH]c(=O)c2ccccc2c1O 13130180 BOBTXTQSXBWIOR-UHFFFAOYSA-N 233.223 1.410 0 50 BDAA biogenic COC(=O)c1c(OC)cc(OC)cc1OC 394568 CEARZEQLIHOYSV-UHFFFAOYSA-N 226.228 1.499 0 50 BDAA in-vitro O=C(O)[C@H]1CCC(=O)N1Cc1cccs1 395908 YNWVGKGWWOCMFN-MRVPVSSYSA-N 225.269 1.324 0 50 BDAA in-vitro CC(C)[C@H](NC(=O)OC(C)(C)C)C(N)=O 2556568 NZSZYROZOXUFSG-ZETCQYMHSA-N 216.281 1.021 0 50 BDAA in-vitro CC(=O)Nc1ccc(Br)cc1N 20520908 XXFWFNJJXCYQNG-UHFFFAOYSA-N 229.077 1.990 0 50 BDAA in-vitro CCOc1nc(N[C@H](C)C(=O)O)ncc1Cl 864096827 JOBVYKQASONUJZ-RXMQYKEDSA-N 245.666 1.414 0 50 BDAA c1nc(N2CC[C@]3(CCNC3)C2)c2cc[nH]c2n1 333905088 JRHYFDDCGWSSRO-ZDUSSCGKSA-N 243.314 1.148 0 50 BDAA Cc1n[nH]cc1CNC(=O)[C@@H]1[C@H](C)C1(F)F 335328577 XZWBYHQFPXXMCY-XNCJUZBTSA-N 229.230 1.236 0 50 BDAA COC(=O)c1ccc(N2CC[C@@H](CCN)C2)nc1 900375407 KRAJHYCKXKJDCU-SNVBAGLBSA-N 249.314 1.043 0 50 BDAA CCC(=O)Nc1cn(C)nc1Br 877870948 JBXBEZAKEUWPLT-UHFFFAOYSA-N 232.081 1.531 0 50 BDAA Cn1c(Sc2ccccc2)cc(=O)n(C)c1=O 6219176 YBDJNYZFFMVFOI-UHFFFAOYSA-N 248.307 1.235 0 50 BDAA NS(=O)(=O)c1ccc2cc(O)ccc2c1 191691 NJSPBZNGNRRLKD-UHFFFAOYSA-N 223.253 1.193 0 50 BDAA CC[C@H](CCC[C@H]1CCNC(=O)N1)CC(=O)O 199465 HHANQANOVUZMLJ-ZJUUUORDSA-N 242.319 1.729 0 50 BDAA CCOc1ccc(C(=O)NC2CC2)cc1 259078 PNUOIZTXKIKOIP-UHFFFAOYSA-N 205.257 1.978 0 50 BDAA C[C@H]1CN(C(=O)c2ccc(N)cc2)C[C@H](C)O1 302127 IKSBDRQBCCVQBT-UWVGGRQHSA-N 234.299 1.518 0 50 BDAA Cc1cc(=O)n(CC(=O)O)c2ccccc12 380285 VKKWCKNFSMMXJZ-UHFFFAOYSA-N 217.224 1.395 0 50 BDAA biogenic,in-vivo CC(C)[C@@H]1CCC(=O)C[C@H]1OCC(=O)O 392919 PPPCNBYRWDHKNV-VHSXEESVSA-N 214.261 1.481 0 50 BDAA CC1(C)[C@@H]2CC[C@]13CS(=O)(=O)N1O[C@]13C2 4202596 GBBJBUGPGFNISJ-YDQXZVTASA-N 229.301 1.100 0 50 BDAA in-vitro Cc1ccc(F)cc1NS(C)(=O)=O 6726268 VBCUKWSXVINWPF-UHFFFAOYSA-N 203.238 1.506 0 50 BDAA Cc1n[nH]c(Nc2ccccc2)nc1=O 8738922 LXGRFUNPYMOOEB-UHFFFAOYSA-N 202.217 1.217 0 50 BDAA CNC(=O)C(C)(C)CNc1ncc(Cl)cn1 227595204 MIKRFPRMWXJWQW-UHFFFAOYSA-N 242.710 1.314 0 50 BDAA O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1cccnc1 104328258 FRJLMKLXPWNZOS-GAIPPQHRSA-N 240.262 1.393 0 50 BDAA CC(C)(C)OC(=O)NC[C@H]1C[C@H](C(=O)O)C1 306704074 NBZXLLZSQJEBME-ZKCHVHJHSA-N 229.276 1.622 0 50 BDAA CCOC(=O)N1CCC([C@H](CC)C(=O)O)CC1 116929373 VGLQLAJJBRIHSV-JTQLQIEISA-N 243.303 1.966 0 50 BDAA C=Cn1cc(CN2CCC[C@@H](C)[C@H]2C(=O)O)cn1 424420871 RDVZSHGRALUHLC-PWSUYJOCSA-N 249.314 1.669 0 50 BDAA Cc1cnc(-n2cnnc2)c(-c2cc[nH]n2)c1 67473236 GSMUFMMZVPQNIA-UHFFFAOYSA-N 226.243 1.361 0 50 BDAA CC(C)(C)OC(=O)[C@H]1NCC12CCCC2 395443009 RYQPJAKRZGHGLZ-SECBINFHSA-N 211.305 1.860 0 50 BDAA Cc1cc(NCC(C)(C)CO)nc(N(C)C)n1 65373931 KHCJQONUMVDFGY-UHFFFAOYSA-N 238.335 1.281 0 50 BDAA NC(=O)[C@H]1CCCN1Cc1ccccc1 39199442 SOZQAONWQPHCPN-LLVKDONJSA-N 204.273 1.136 0 50 BDAA O=C(NC1CCCCC1)SC1=NCCN1 71778578 DRJALEQYGQIYCX-UHFFFAOYSA-N 227.333 1.721 0 50 BDAA O=C(O)c1cccnc1I 39243629 KEYRTRGLKSAGJN-UHFFFAOYSA-N 249.007 1.384 0 50 BDAA CN1CC[C@H](C(=O)N2CCC[C@H]2C2CCC2)C1 334400714 FXUUCNKGGOVHJR-STQMWFEESA-N 236.359 1.729 0 50 BDAA CC(=O)N[C@H]1c2cccc(F)c2O[C@@H]1C 378165960 MHPRGBIRDHLQSL-LHLIQPBNSA-N 209.220 1.784 0 50 BDAA COC(=O)Cn1ccc(=O)c2cc(F)ccc21 40162872 KPTBWEFNCOZCNM-UHFFFAOYSA-N 235.214 1.314 0 50 BDAA O=S1(=O)CCCN1c1cccc(Cl)c1 41258351 MPAQFKALFDYAGI-UHFFFAOYSA-N 231.704 1.880 0 50 BDAA Cn1nccc1[C@@H](NCc1ccccc1)C(=O)O 328579473 KGVAHQVYPZAYGJ-GFCCVEGCSA-N 245.282 1.336 0 50 BDAA Cc1nnc2ncc(-c3cccnc3)cn12 426496683 LWIYBRXBBRTVNE-UHFFFAOYSA-N 211.228 1.495 0 50 BDAA CC(C)OC[C@@H](O)CN(C)Cc1nccs1 267071718 VVYIONRPDQHXMD-JTQLQIEISA-N 244.360 1.361 0 50 BDAA OCC[C@H]1[C@@H]2C=C[C@@H]3[C@@H](CCO)[C@@H]4C=C[C@H]1[C@H]4[C@@H]23 247766106 KXACOQZUVIVRIM-FIJUGYKASA-N 246.350 1.848 0 50 BDAA Cn1cc(-c2cnc(F)c(C=O)c2)cn1 261507469 IXJGPIZYEKTBQX-UHFFFAOYSA-N 205.192 1.434 0 50 BDAA C[C@H](CCN(C)C)C(=O)N1CC=CCC1 952992565 OIZCXJQIZKDVAG-LLVKDONJSA-N 210.321 1.363 0 50 BDAA Cc1nc(C(=O)N(C)C[C@@H]2CCOC2)cs1 670454182 FADJIFJPZBQLTQ-VIFPVBQESA-N 240.328 1.560 0 50 BDAA O=C(O)c1ncccc1NC(=O)C(F)(F)F 157637209 WYDSIOHHVWKLEL-UHFFFAOYSA-N 234.133 1.281 0 50 BDAA CCn1nc(Br)nc1N(C)C 54956989 BBWOLRPWIRBFQK-UHFFFAOYSA-N 219.086 1.127 0 50 BDAA in-vitro Cn1nccc1[C@@H](N)C1(O)CCCCCCC1 958527544 CDUXVVLVYYQCKE-GFCCVEGCSA-N 237.347 1.895 0 50 BDAA C[C@@H](O)C[C@@H]1CCCN1c1ncccc1F 269833276 GBWNNUQEVDDGQJ-ZJUUUORDSA-N 224.279 1.960 0 50 BDAA COC(=O)c1ccc(N)c(NCCN(C)C)c1 212539604 MQKCZKBTBCVYSQ-UHFFFAOYSA-N 237.303 1.029 0 50 BDAA COCC1(CNc2ncccc2C(N)=O)CCC1 386626180 OQVXUEIWNKZUPJ-UHFFFAOYSA-N 249.314 1.409 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@](F)(CN)C1 95630133 AIGHVUMGNOAZIB-JTQLQIEISA-N 218.272 1.294 0 50 BDAA in-vitro CN(C)C1(CNc2ccc(C(=O)O)cn2)CC1 397865589 CPTLOKXFDRIRPR-UHFFFAOYSA-N 235.287 1.286 0 50 BDAA CCC(CC)CS(=O)(=O)NC[C@H](N)C1CC1 194737960 RBJWGXPXQTWPIZ-NSHDSACASA-N 248.392 1.079 0 50 BDAA COC(=O)[C@@H](C)n1ncc2ccccc2c1=O 621691 OOLZEDNEIKDSAR-MRVPVSSYSA-N 232.239 1.131 0 50 BDAA C[C@H](CN(C)CCO)N1C[C@H]2CC=CC[C@H]2C1 1506412854 FUEUBNCVOYBTPM-MCIONIFRSA-N 238.375 1.197 0 50 BDAA C[C@H](CN(C(=O)c1ccoc1)C1CC1)C(=O)O 225484857 MJVVZGCNBNOQNJ-MRVPVSSYSA-N 237.255 1.605 0 50 BDAA NC(=O)c1cc(Cl)c(Br)cc1N 216709551 NHTJQTYNHIWXNH-UHFFFAOYSA-N 249.495 1.784 0 50 BDAA in-vitro N[C@H]1Cc2ccc(Br)cc2C1 2547909 RWAVYCTUVYJSMU-VIFPVBQESA-N 212.090 1.875 0 50 BDAA in-vitro C[C@H]1CN(CC(=O)O)[C@@H](c2ccccc2)CO1 237662851 WQJNHAJSBOGWED-CMPLNLGQSA-N 235.283 1.533 0 50 BDAA Cc1nc([C@@H](C)N2CCC[C@](C)(F)C2)n[nH]1 334646796 NNQIAKBQXGBZIH-KCJUWKMLSA-N 226.299 1.998 0 50 BDAA COC(=O)CCCN1CCC[C@](C)(OC)C1 230273497 NILSVCQPCRAESR-LBPRGKRZSA-N 229.320 1.441 0 50 BDAA C=CC(=O)Nc1cccnc1OC(F)F 1875368397 OFTGIEYDOODEHN-UHFFFAOYSA-N 214.171 1.808 0 50 BDAA Cn1c(=O)oc(=O)c2c(Cl)cccc21 19045958 BTNWNXWHFWYONH-UHFFFAOYSA-N 211.604 1.145 0 50 BDAA in-vitro O=C(c1ccn(C(F)F)n1)N1C[C@@H]2CCC[C@@H]21 678850202 XSOWCZQXXWLHKB-CBAPKCEASA-N 241.241 1.903 0 50 BDAA CCN(CC)CCNCCN(CC)CC 19364754 UICCSKORMGVRCB-UHFFFAOYSA-N 215.385 1.260 0 50 BDAA COc1ccc(CN2CCOCC2)cc1OC 19633054 BVODXXKHVBGLJY-UHFFFAOYSA-N 237.299 1.536 0 50 BDAA aggregator O=C1CC(=O)[C@H](C(=O)O)[C@H](c2ccccc2)C1 19947255 HTQUUUMPKJSRDL-CMPLNLGQSA-N 232.235 1.403 0 50 BDAA Cc1cccc([C@H](C)N[C@@H](C)C(N)=O)c1C 164526751 LSKBJDNBEMCFGI-QWRGUYRKSA-N 220.316 1.828 0 50 BDAA COc1ccc2[nH]c(C(=O)O)c(CCN)c2c1 75083 FBEQOUNJJYSFJU-UHFFFAOYSA-N 234.255 1.376 0 50 BDAA biogenic,in-vitro Cc1cc(=O)oc2cc3c(cc12)OCO3 187077 XAOGHIKJQRXPHX-UHFFFAOYSA-N 204.181 1.830 0 50 BDAA biogenic,in-vitro Cc1cccc(-n2nncc2CC(=O)O)c1 11888163 KYTUBWIXJTYGGR-UHFFFAOYSA-N 217.228 1.203 0 50 BDAA CCc1cccc(C)c1NC(=O)C(=O)O 20185076 SAWXESXDACFEPC-UHFFFAOYSA-N 207.229 1.581 0 50 BDAA in-vitro C[C@@]1(NC(=O)c2cccc(C(=O)O)c2)CCOC1 164865138 OTUOSKKXFSMSSH-CYBMUJFWSA-N 249.266 1.294 0 50 BDAA CNc1ccccc1CN[C@@H]1CC[C@H](C(N)=O)C1 902586406 NTOWQBUXTZBUTD-CMPLNLGQSA-N 247.342 1.472 0 50 BDAA C=CC(=O)N1CC(c2ccc(F)cc2)C1 888099012 ZTWHWQXVHKRBTH-UHFFFAOYSA-N 205.232 1.938 0 50 BDAA Cc1noc(C)c1C(=O)NC1CCCC1 13329213 ZNBNMHRAORXMGD-UHFFFAOYSA-N 208.261 1.964 0 50 BDAA CC[C@H](O)CN(C)C[C@@H]1CCc2nccn2C1 328654129 XFYROQFEOWUEDF-RYUDHWBXSA-N 237.347 1.148 0 50 BDAA c1cc(CN(C[C@H]2CCCN2)C2CC2)n[nH]1 328646201 SMZVEZLCIJIBKR-SNVBAGLBSA-N 220.320 1.126 0 50 BDAA CC[C@]1(O)CCN(c2ccnc(C(C)C)n2)C1 490074174 SQIGQSPFDCHJDP-ZDUSSCGKSA-N 235.331 1.951 0 50 BDAA Cc1ccc(/C=C2/C(=O)NC(=O)N2C)cc1 204872794 YQXSGBMEYWQSPA-YFHOEESVSA-N 216.240 1.518 0 50 BDAA CC(C)(C)OC(=O)N[C@@]1(C)C[C@H]2CC[C@H]1N2 575441617 ZWPWUBQASYMSSD-LNLATYFQSA-N 226.320 1.794 0 50 BDAA c1ccc2sc(N3CCNCC3)nc2c1 242024 LLQMZXMBCQNMJV-UHFFFAOYSA-N 219.313 1.706 0 50 BDAA in-vitro CCSc1nnc(NC(=O)CC)s1 1006307 ZGNBQKFUOXUBDR-UHFFFAOYSA-N 217.319 1.999 0 50 BDAA CC(C)(C)OC(=O)N[C@H]1CC[C@@H](C(=O)O)C1 1433116 RNJQBGXOSAQQDG-SFYZADRCSA-N 229.276 1.764 0 50 BDAA in-vitro Cc1cccc2cc(-c3nc(=O)n(C)[nH]3)cnc12 2356165991 MPROBMNMEZJSLL-UHFFFAOYSA-N 240.266 1.632 0 50 BDAA CNC(=O)C(=O)Nc1cc(Cl)ccc1C 2864621 JDXLZGDKCFMWHM-UHFFFAOYSA-N 226.663 1.333 0 50 BDAA CCOc1ccc(CNc2nn[nH]n2)cc1 4897476 PTJXEYCDAVRUAR-UHFFFAOYSA-N 219.248 1.211 0 50 BDAA C[C@@H]1CCC[C@@H](N[C@@H]2CCCCNC2=O)C1 4989209 QXPOPAWVLRBGAF-IJLUTSLNSA-N 224.348 1.823 0 50 BDAA C[C@@H]1C[C@@H]1CNC(=O)[C@H]1CCc2cccnc21 341791846 BGQIWQXJHMZJMG-JLLWLGSASA-N 230.311 1.884 0 50 BDAA Cn1cc(Br)c2c(N)ncnc21 77284931 SCHJLAFNBDGWJN-UHFFFAOYSA-N 227.065 1.313 0 50 BDAA in-vitro Cc1cnc(CNCC2(O)CCCCC2)o1 231650632 VYLZUWJCTCIICW-UHFFFAOYSA-N 224.304 1.768 0 50 BDAA O=C([C@@H]1CC=CCC1)N1CCO[C@@H](CF)C1 335212235 ASIPOLHBJKBJAI-MNOVXSKESA-N 227.279 1.540 0 50 BDAA O=S(=O)(C1CC1)N1CC(CC(F)F)C1 335594103 ANAYKGSMQMCOBD-UHFFFAOYSA-N 225.260 1.066 0 50 BDAA CCOC(=O)[C@@H]1CCNC12CCSCC2 261115246 FPIDXJLMGJTUOZ-VIFPVBQESA-N 229.345 1.425 0 50 BDAA OCc1ccc(CN2CC[C@@](O)(C3CC3)C2)cc1 368476091 YLKVRGKEKASNMG-HNNXBMFYSA-N 247.338 1.526 0 50 BDAA CN(C[C@H]1CCCOC1)c1ncc(C=O)cn1 126328924 XZSWVJYDWMELLH-SNVBAGLBSA-N 235.287 1.152 0 50 BDAA CC(C)(C)OC(=O)N1CCC[C@H]2NCC[C@H]21 71373414 JNZMRBKTBFPQJA-NXEZZACHSA-N 226.320 1.748 0 50 BDAA C[C@@H]1CCN(Cc2nccn2C)CC1(F)F 336306252 NMFCCFLYGWKPML-SECBINFHSA-N 229.274 1.897 0 50 BDAA Cc1nsc(N2C[C@@H]3[C@@H](C2)C3(C)C)n1 136252452 CZSDMRAUZCHRBY-HTQZYQBOSA-N 209.318 1.939 0 50 BDAA C[C@]1(NC(=O)c2ccc(Cl)o2)CCOC1=O 291494952 UDLCLLXOIJUHKV-JTQLQIEISA-N 243.646 1.368 0 50 BDAA CNC(=O)C(C)(C)CNc1ccncc1Cl 178775273 XLYKFYVKPDXDOD-UHFFFAOYSA-N 241.722 1.919 0 50 BDAA Cc1[nH]ccc1C(=O)N1CC(C)(C)[C@@](C)(O)C1 91845763 KPMCWNNPSUFIMY-ZDUSSCGKSA-N 236.315 1.556 0 50 BDAA NCC1(c2ccc(C(F)(F)F)cc2)COC1 247703661 BQCOVJVVXBTCQJ-UHFFFAOYSA-N 231.217 1.932 0 50 BDAA Cc1cc2c[nH]nc2cc1[C@H]1CNC[C@H](CN)C1 757207459 BFHFLCYJVCBITP-WDEREUQCSA-N 244.342 1.523 0 50 BDAA CC(C)(CN1C[C@@H](O)[C@H](F)C1)N1CCCCC1 952989370 RLNBEYXYVONTNM-VXGBXAGGSA-N 244.354 1.266 0 50 BDAA Cc1n[nH]c2nc(Cl)nc(Cl)c12 64033762 WAVYWHRLGFPXMJ-UHFFFAOYSA-N 203.032 1.968 0 50 BDAA in-vitro CN[C@H]1CCN(Cc2cnc(C)s2)C[C@@H]1C 219858949 IKRARZMUTGSISN-CABZTGNLSA-N 239.388 1.881 0 50 BDAA CC(C)(C)OC(=O)N1CC2(CC[C@@H](N)C2)C1 95627694 CTDSKHCAIGOHQU-SECBINFHSA-N 226.320 1.735 0 50 BDAA in-vitro CC(=O)N1Cc2ccccc2OC[C@H]1C 272933516 KGALALZQGBXASO-SECBINFHSA-N 205.257 1.816 0 50 BDAA Cc1nc(Cl)cc(=N[C@@H](C)C2(CO)CC2)[nH]1 585098853 IYTWEORHJVACNV-ZETCQYMHSA-N 241.722 1.433 0 50 BDAA Cn1cccc1C(=O)NCC(C)(C)n1ccnc1 585131273 QJTXRFBGCDLVCQ-UHFFFAOYSA-N 246.314 1.387 0 50 BDAA COc1nc(C)cc(N[C@@H](C)c2nc[nH]n2)n1 680621976 CZZYDMIUHOOWMA-ZETCQYMHSA-N 234.263 1.085 0 50 BDAA Cc1ccc(CN2CCC(=O)N3CCC[C@H]23)nc1 1616033702 CCUWMSMDZUHZAJ-CYBMUJFWSA-N 245.326 1.544 0 50 BDAA CCc1nc(-c2cccnc2N(C)C)n(CC)n1 1857721815 HRBFVWRYARURMS-UHFFFAOYSA-N 245.330 1.988 0 50 BDAA COc1ccc(C)cc1NC(=O)/C=C/C(=O)O 2143637 SDPZPTWZENTROE-AATRIKPKSA-N 235.239 1.583 0 50 BDAA CC(C)(C)C(=O)Nc1ncccc1C(=O)O 161911 KXLOGMIKCNUSNG-UHFFFAOYSA-N 222.244 1.764 0 50 BDAA in-vitro Oc1ccc([C@H](O)c2ccccn2)cc1 219518250 DWKWIXLSFYSHJT-LBPRGKRZSA-N 201.225 1.869 0 50 BDAA O=C(OCc1ccccc1)N1CC(F)(CO)C1 258295580 PRDGFXHPHNMFIJ-UHFFFAOYSA-N 239.246 1.339 0 50 BDAA in-vitro O=C(O)COc1ccc2c(c1F)CCC2=O 579354524 BRURTHRKVYZXDY-UHFFFAOYSA-N 224.187 1.418 0 50 BDAA COCCn1ccc(NC(=O)c2cccnc2)n1 158049474 JVQRDMLKYSZNFQ-UHFFFAOYSA-N 246.270 1.177 0 50 BDAA CCCNS(=O)(=O)c1csc(C(=O)O)c1 16623006 RSFXUQPFQCHADT-UHFFFAOYSA-N 249.313 1.135 0 50 BDAA CCCn1nnc(NC(=O)c2cccc(F)c2)n1 470673 OVGFAWPCCRRSOM-UHFFFAOYSA-N 249.249 1.475 0 50 BDAA COc1cc(Br)cc(CO)c1O 470708 UBLQIISPEAEAIX-UHFFFAOYSA-N 233.061 1.656 0 50 BDAA in-vitro COC(=O)[C@@H](C)NC(=O)OC(C)(C)C 2556971 GJDICGOCZGRDFM-ZCFIWIBFSA-N 203.238 1.073 0 50 BDAA in-vitro CC(=O)O[C@H]1C[C@H]2CC[C@H]1[C@@H]2OC(C)=O 253491202 LNTSWTDQYLJUEX-CHWFTXMASA-N 212.245 1.280 0 50 BDAA in-vitro C=CC(=O)N1CCC[C@@H](c2nnc(C)o2)C1 952884488 HKCXWIFBEIVVCE-SECBINFHSA-N 221.260 1.270 0 50 BDAA O=S(=O)(O)c1ccc(-c2ccccn2)cc1 1875307934 WVEOUSWBSIHRIJ-UHFFFAOYSA-N 235.264 1.995 0 50 BDAA CCN1CCN(C2Cc3ccccc3C2)CC1 23283437 KFCGXSNRTIPBSM-UHFFFAOYSA-N 230.355 1.791 0 50 BDAA CO[C@@H](C)C(=O)NCc1ccc(C(=O)O)s1 263221159 PCBOYPNFMWPPKL-LURJTMIESA-N 243.284 1.097 0 50 BDAA C[C@@H]1CN(CCC(=O)O)C[C@H](c2ccccc2)O1 265289689 ZDOQLPSDKYFVPM-DGCLKSJQSA-N 249.310 1.923 0 50 BDAA COCC1(CN[C@H]2CN3CCC2CC3)CCC1 310386665 HVTRVZYIIRUACZ-ZDUSSCGKSA-N 238.375 1.487 0 50 BDAA COCCc1nnc2n1Cc1ccccc1OC2 2100483282 JCOYPLOHPKSYAW-UHFFFAOYSA-N 245.282 1.408 0 50 BDAA CCC(=O)N[C@@H](Cc1nn[nH]n1)c1ccccc1 2325803229 ZEBRSMVYUBGSLX-JTQLQIEISA-N 245.286 1.010 0 50 BDAA C[C@@H](NC(=O)C1CC1)c1noc(C(F)(F)F)n1 910778027 NNWHKMIIESIUKA-SCSAIBSYSA-N 249.192 1.676 0 50 BDAA O=C1CCC(=O)N1CNc1ccccc1 292100 YNCVRSBSNLNDFG-UHFFFAOYSA-N 204.229 1.205 0 50 BDAA OCC(CO)C12CC3CC(CC(C3)C1)C2 392694 QFOHBAMZFQFXKD-UHFFFAOYSA-N 210.317 1.804 0 50 BDAA O=C(O)[C@H]1CCN(c2ccccc2F)C1=O 2520440 WUHKWNJTHHFDNQ-ZETCQYMHSA-N 223.203 1.263 0 50 BDAA CCCCC(=O)Nc1ccc(C(N)=O)cc1 2741488 HLMSKQDEQIPQHR-UHFFFAOYSA-N 220.272 1.914 0 50 BDAA CC(=O)NCc1ccc(-c2csc(N)n2)o1 3888972 HMOORGLQDZENJJ-UHFFFAOYSA-N 237.284 1.621 0 50 BDAA O=C(Cc1cccs1)NC1=NCCS1 4777394 XZWQQOGSKHJDMU-UHFFFAOYSA-N 226.326 1.510 0 50 BDAA O=C(NC[C@@H]1CCCO1)C1CCCCC1 6672948 VZZZJFZRZIRFPP-NSHDSACASA-N 211.305 1.862 0 50 BDAA NC(=O)C1CCN(c2ccccc2)CC1 10342571 ZJYUUAQHPGQMQO-UHFFFAOYSA-N 204.273 1.388 0 50 BDAA in-vitro Cc1cnn(-c2ccccc2OCC(=O)O)c1 67946436 MIPLCZLYPOOIJK-UHFFFAOYSA-N 232.239 1.644 0 50 BDAA C[C@@H]1C[C@H](N)CN1C(=O)OC(C)(C)C 39084847 RDMVVTNPIKHJHP-SFYZADRCSA-N 200.282 1.343 0 50 BDAA in-vitro Cc1nccc(N2CCC[C@@H](NC(C)C)C2)n1 608081501 LWHVCEWXMDDDEO-GFCCVEGCSA-N 234.347 1.752 0 50 BDAA Cc1cccnc1CC(=O)NC1(C(=O)O)CCC1 225886542 ILOJDSYSLYEDAB-UHFFFAOYSA-N 248.282 1.056 0 50 BDAA CCOC(=O)CC(F)(F)CC(=O)OCC 44126287 OJVISWAFWNHSSI-UHFFFAOYSA-N 224.203 1.528 0 50 BDAA FC1(F)COCCN(Cc2ccon2)C1 288750278 GJTDBWXCQGBXPY-UHFFFAOYSA-N 218.203 1.142 0 50 BDAA O=C1Cc2c(Br)cncc2N1 44713236 KZNIAYMPFKNABU-UHFFFAOYSA-N 213.034 1.339 0 50 BDAA OCC[C@H]1CNc2ccc(Cl)nc2N1 95934919 MCKBYIZPGFJNFU-LURJTMIESA-N 213.668 1.323 0 50 BDAA CC[C@@H](O)Cn1ncnc1-c1cc(C2CC2)n[nH]1 91746427 KLXHRVIIODHLHM-SECBINFHSA-N 247.302 1.317 0 50 BDAA Cn1ccnc1[C@H](NC(=O)C1CC=CC1)C1CC1 341688327 JHIXAPJBGYHHGD-GFCCVEGCSA-N 245.326 1.954 0 50 BDAA CCN(Cc1cccnc1)C(=O)[C@H]1CC(C)=NO1 244874573 XDLJFKUWLLGKRP-GFCCVEGCSA-N 247.298 1.595 0 50 BDAA CSCC(=O)NC[C@H]1CCN(C(C)(C)C)C1 534581820 UXZQAOIBKOSSRV-SNVBAGLBSA-N 244.404 1.586 0 50 BDAA COC(C)(C)C(=O)N[C@H](C)c1c(C)n[nH]c1C 584900888 VZMZQLPJNFLYOQ-SSDOTTSWSA-N 239.319 1.629 0 50 BDAA Cc1cccc(OC2CN([C@@H]3CCOC3)C2)c1 670456189 FIVQSQWCJFBBGG-GFCCVEGCSA-N 233.311 1.847 0 50 BDAA CCCc1cnc(N(C)CCn2ccnc2)nc1 670468430 UCDIXOGDURJAFN-UHFFFAOYSA-N 245.330 1.762 0 50 BDAA CC(C)(C)OC(=O)N[C@H]1COCC[C@H]1C(=O)O 44137748 TXFHSATYMSUPRM-SFYZADRCSA-N 245.275 1.001 0 50 BDAA in-vitro C[C@@H]1CN([C@H]2CCN(C)C2=O)c2ccccc21 245316822 KRUFQUXKXVNLGZ-MFKMUULPSA-N 230.311 1.841 0 50 BDAA CCc1ncc(Br)cc1N 95707248 WQIMBKKSDPMLLE-UHFFFAOYSA-N 201.067 1.989 0 50 BDAA in-vitro C[C@@H]1CC[C@@H]2[C@H](CCCN2CC(=O)O)C1 169988056 LHKUHVNVIRULBI-GMTAPVOTSA-N 211.305 1.972 0 50 BDAA Cc1ccccc1Cc1nnc2n1CCOC2 563821954 YYRNLUTXIIBLHX-UHFFFAOYSA-N 229.283 1.708 0 50 BDAA CCOC(=O)N1CCN([C@H]2CC[C@@H](C)C2)CC1 215995 OWVOYDCGWMWYSR-NEPJUHHUSA-N 240.347 1.949 0 50 BDAA CCCCNC(=O)[C@@H]1CC=CC[C@H]1C(=O)O 6042653 XLQXGWOPKIGCQT-NXEZZACHSA-N 225.288 1.570 0 50 BDAA in-vitro COc1ccc(CNC(=O)[C@H]2CCNC2)cc1C 237304546 RZZNOGBNLXIQPT-LBPRGKRZSA-N 248.326 1.229 0 50 BDAA C[C@H]1CN(C)c2ccccc2CN1CC(=O)O 237662260 RCDORLOCZVTPQM-JTQLQIEISA-N 234.299 1.412 0 50 BDAA COc1cc(O)cnc1Br 238398438 SHINRRCTAISWRD-UHFFFAOYSA-N 204.023 1.558 0 50 BDAA in-vitro Nc1cccc(CN2CCC(O)CC2)c1 12480784 URVMBDCFIVHKBG-UHFFFAOYSA-N 206.289 1.226 0 50 BDAA in-vitro CCOC(=O)c1cc(F)c(N)c(F)c1 145296270 MGZIYSCSHHUVHZ-UHFFFAOYSA-N 201.172 1.724 0 50 BDAA in-vitro O[C@@H]1Cc2ccccc2[C@H]1NCc1cncnc1 119165746 NGLDHTONWMNULX-ZIAGYGMSSA-N 241.294 1.225 0 50 BDAA CCCn1[nH]c(=NC(=O)c2cccnc2)cc1C 1857710460 YGVFFZKCTRYVBM-UHFFFAOYSA-N 244.298 1.671 0 50 BDAA Cc1cc[nH]c1C(=O)N[C@@H](C)C[C@@H]1CCOC1 797930862 WZOMMYJHHXKREK-QWRGUYRKSA-N 236.315 1.868 0 50 BDAA S=C1CCCN1Cn1nnc2ccccc21 5949256 OHSPERRSEGQHKJ-UHFFFAOYSA-N 232.312 1.812 0 50 BDAA Cc1nc(N2CCC(C)CC2)ncc1C(=O)O 11729723 WKWJRRHPKSOARW-UHFFFAOYSA-N 235.287 1.720 0 50 BDAA Nc1cccc(C(=O)NCc2ccco2)c1 12138099 NEEBGZZULQYHGG-UHFFFAOYSA-N 216.240 1.792 0 50 BDAA CC(C)NC(=O)c1ccc2c(c1)OCCO2 12382596 DZVFMLXBABCOGL-UHFFFAOYSA-N 221.256 1.596 0 50 BDAA CC(C)CN(CC(=O)O)C(=O)[C@@H]1C[C@@H]1C1CC1 236672605 RYHUPMCDMVULLF-GHMZBOCLSA-N 239.315 1.602 0 50 BDAA C=CC(=O)NCCc1ccn(C(C)C)n1 1776000262 JLLZIZZVWHJRNU-UHFFFAOYSA-N 207.277 1.309 0 50 BDAA C[C@@H]1CCCN(Cc2cc[nH]n2)[C@H]1C(=O)O 424418434 NKOKVQBRNCMQDQ-PSASIEDQSA-N 223.276 1.095 0 50 BDAA C[C@@H](O)CCN1CCC(F)(F)[C@H](C)C1 336253986 FNMITLZAWBSSOL-RKDXNWHRSA-N 207.264 1.734 0 50 BDAA O=C([C@H]1Cc2ccccc21)N1C[C@H](O)C2(CC2)C1 336546130 XKBIZXPWPMSMLR-STQMWFEESA-N 243.306 1.310 0 50 BDAA Cc1csc(CN(C)CCc2ncc[nH]2)n1 823719843 OJLAMPQIUFTRCJ-UHFFFAOYSA-N 236.344 1.849 0 50 BDAA CCc1ccc2c(c1)[C@@H](NC(C)=O)C(=O)N2CC 100150770 GFDAKYYSCBUXDF-CYBMUJFWSA-N 246.310 1.793 0 50 BDAA COC(=O)c1ccccc1NC(=O)[C@@H]1CCCO1 476929 RBBLRGUKNBEQKE-NSHDSACASA-N 249.266 1.591 0 50 BDAA Cc1ccc2c(c1)nc(NCCO)n2C 2443157 XKRZGNFAXFAKNC-UHFFFAOYSA-N 205.261 1.286 0 50 BDAA Cn1nnnc1SCc1nc2ccccc2[nH]1 2940464 HOZQJHMDPRVYKH-UHFFFAOYSA-N 246.299 1.379 0 50 BDAA CCCNC(=O)C(=O)N[C@H](C)c1ccccc1 2993655 DQZIBHKFQGORIS-SNVBAGLBSA-N 234.299 1.390 0 50 BDAA O=C(O)c1ccccc1NC(=O)[C@H]1CCCO1 4197178 MBSHSAISLICYDE-SNVBAGLBSA-N 235.239 1.502 0 50 BDAA CC(=O)Nc1nc2ccccc2n1CCN(C)C 4551122 ZDYLEEAXWZRSGF-UHFFFAOYSA-N 246.314 1.556 0 50 BDAA CCCCc1c(C)nc(N)nc1N1N=C1S 6359911 AIDQNLQKDTWLKE-UHFFFAOYSA-N 237.332 1.731 0 50 BDAA COCCn1c(CCO)nc2ccccc21 8786142 RPKDCJRGIOWHGR-UHFFFAOYSA-N 220.272 1.218 0 50 BDAA CCn1c(O)c(C(C)=O)c(=O)n(CC)c1=S 9190228 VEEQTLWTRRGZEG-UHFFFAOYSA-N 242.300 1.327 0 50 BDAA Cc1cc(C)cc(C(=O)N2CCC[C@@H]2CN)c1 111366226 DRAZIHJOAKKWNH-CYBMUJFWSA-N 232.327 1.867 0 50 BDAA CC(C)n1ccnc1CN1C[C@@H](F)C[C@H]1CO 346425224 UDACHSZVUGZFFJ-QWRGUYRKSA-N 241.310 1.369 0 50 BDAA C1CC[C@H](Cc2nc([C@H]3CCOC3)no2)OC1 118974186 VOGNGRMCFHXQCL-VHSXEESVSA-N 238.287 1.685 0 50 BDAA CC[C@H](O)CN1C(=O)CC(CC)(CC)C1=O 119226626 SOJHSASSGSBJMZ-VIFPVBQESA-N 227.304 1.323 0 50 BDAA CN1Cc2c([nH]c3ccccc23)[C@H](O)C1 31689656 VWCAYXIOLFWPNK-LLVKDONJSA-N 202.257 1.647 0 50 BDAA CCc1cc(N2CC(O)C2)n2nc(C)c(C)c2n1 72454165 HJXSXOMRVPLDDE-UHFFFAOYSA-N 246.314 1.089 0 50 BDAA Nn1c(S)nnc1-c1ccc(Cl)cc1F 34972166 BWDZCQBJBQSNTE-UHFFFAOYSA-N 244.682 1.740 0 50 BDAA C[C@@H]1CC[C@H](NCCN2CCOCC2)C1 22455224 HAFDVCGIMRQIPE-NEPJUHHUSA-N 212.337 1.097 0 50 BDAA O=C1CC[C@H](C(=O)Nc2ccc(F)cn2)C1 335511208 CQCCTHWVQGXWSB-ZETCQYMHSA-N 222.219 1.528 0 50 BDAA C[C@H]1CN(Cc2ccc(F)cn2)CCC1=O 282701263 AVNALQDOJCDHHY-VIFPVBQESA-N 222.263 1.632 0 50 BDAA O=C(O)CNc1ccc2c(n1)CCCC2=O 263498389 KFXZDLSGAXAPHJ-UHFFFAOYSA-N 220.228 1.097 0 50 BDAA C[C@@H]1C[C@@H](C(=O)N2CC(OC(F)F)C2)CCO1 335676380 APXWMCFCYYXCKD-SFYZADRCSA-N 249.257 1.252 0 50 BDAA Nc1ccc(N2CCN3CCC[C@H]3C2)c(F)c1 238850506 BYFUTAMCAMZSLX-NSHDSACASA-N 235.306 1.692 0 50 BDAA O=C(O)Cc1ccc(C(F)(F)F)nc1O 238689767 XDXFFQOKQAANGC-UHFFFAOYSA-N 221.134 1.433 0 50 BDAA O=C(NCC1CC(F)(F)C1)c1ccc[nH]1 293663328 MWEPOCTXQRKYMM-UHFFFAOYSA-N 214.215 1.790 0 50 BDAA Cc1[nH]ccc1C(=O)N1CCC[C@@H]([C@H](C)N)C1 237475927 AYAAEUKLMZOEJE-GXSJLCMTSA-N 235.331 1.523 0 50 BDAA Cc1c(I)cnn1C 47218738 QXAYSWMALOLASK-UHFFFAOYSA-N 222.029 1.333 0 50 BDAA in-vitro CC[C@H](Cn1ccnc1)NCc1ncnn1CC 952977135 WVNMMEKJFXREEG-LLVKDONJSA-N 248.334 1.063 0 50 BDAA O=C(NCc1ccccc1)N[C@H]1C[C@H]2OCC[C@@H]12 1565513988 SXYUCHGUXJFYGI-RWMBFGLXSA-N 246.310 1.663 0 50 BDAA Cc1cc(C(=O)OC2CCN(C=O)CC2)ccn1 170618548 ZKXNQECKJLKYBE-UHFFFAOYSA-N 248.282 1.168 0 50 BDAA Cc1cccc(C[C@H](CO)NC(=O)C2CCC2)c1 191095535 SFFAJVQNAFQCHR-CQSZACIVSA-N 247.338 1.815 0 50 BDAA CO[C@](C)(C(=O)O)C(=O)Nc1cccc(F)c1 656845542 JPNYVVDUDIYUFW-NSHDSACASA-N 241.218 1.254 0 50 BDAA O=C(c1ccc(Cl)cc1)N1CCOCC1 76084 BGRFQNTYHMHVFJ-UHFFFAOYSA-N 225.675 1.812 0 50 BDAA in-vitro COc1cccc(-c2nnc(CCN)o2)c1 11585775 IKUUINFGOYRTSI-UHFFFAOYSA-N 219.244 1.246 0 50 BDAA CC(C)C(=O)N1CCN(Cc2ccco2)CC1 12381851 OUPBNKYLMWCEOF-UHFFFAOYSA-N 236.315 1.580 0 50 BDAA CNc1cc(-n2nc(C)cc2C)ncn1 16310182 FFUSAVBGZCGKIA-UHFFFAOYSA-N 203.249 1.321 0 50 BDAA c1ccc(CNCCN2CCOCC2)cc1 19871528 MSFAUJOUPQMLNF-UHFFFAOYSA-N 220.316 1.108 0 50 BDAA Cc1cc2c(cn1)CN(C(=O)c1nonc1C)C2 1857673072 NGAQUQMBYGLQQX-UHFFFAOYSA-N 244.254 1.237 0 50 BDAA CCOC(=O)c1cc2cccnc2nc1O 2385262 PIHWQJBFCRABCQ-UHFFFAOYSA-N 218.212 1.512 0 50 BDAA in-vitro COCCCNC(=S)N1CCCCCC1 5041241 WRGMPOGPWBMGAS-UHFFFAOYSA-N 230.377 1.773 0 50 BDAA Fc1nccc(I)c1F 35569316 AIXBVJWFQNYGJA-UHFFFAOYSA-N 240.978 1.964 0 50 BDAA in-vitro O=C(COc1ccc(F)cc1)N1CC=CC1 909999276 OUTQRTGFMNJYLB-UHFFFAOYSA-N 221.231 1.603 0 50 BDAA C=CC(=O)N1CCC(=O)N(C)c2ccccc21 863971345 PPGIPDLYRBGAFO-UHFFFAOYSA-N 230.267 1.572 0 50 BDAA O=C(Nc1cccc(F)c1)N1CCN2CC[C@H]1C2 864094183 IZHZCPJAUMVUKV-LBPRGKRZSA-N 249.289 1.748 0 50 BDAA O=C(NCCC1(O)CCCC1)c1ccncc1 20995740 HLZCAAGTVRZRSM-UHFFFAOYSA-N 234.299 1.507 0 50 BDAA CCC/C=C/C=C/C=C/[C@@H]1OCC[C@@H](O)[C@H]1O 2332918059 AVLDYOYSUDIRTQ-UHXPBULISA-N 238.327 1.966 0 50 BDAA O=C(c1ccc2snnc2c1)N1CCOCC1 171489 NDUBYKRNILHJSF-UHFFFAOYSA-N 249.295 1.164 0 50 BDAA O=C(O)CCC(=O)[C@@H]1CNc2ccccc21 519751 OSCRGOZQSQYZIW-SECBINFHSA-N 219.240 1.630 0 50 BDAA biogenic COC(CNC(=S)Nc1ccccc1)OC 1386050 CZSGUUDZDGJLFK-UHFFFAOYSA-N 240.328 1.592 0 50 BDAA CCOC(=O)c1c(N)sc2c1CCOC2 2548016 RRKGPBYCHQFJEG-UHFFFAOYSA-N 227.285 1.580 0 50 BDAA CC1(C)OC[C@H](N)[C@H](c2ccccc2)O1 3882955 ILNGCJMEDIBPTL-QWRGUYRKSA-N 207.273 1.838 0 50 BDAA CCCn1nnc(NC(=O)C(C)(C)C)n1 6593845 GJEKUDOUEJAFOP-UHFFFAOYSA-N 211.269 1.068 0 50 BDAA C[C@@H](C(=O)Nc1nccs1)N1CCCC1 10495425 JMNVLRKNMIMETM-QMMMGPOBSA-N 225.317 1.566 0 50 BDAA CN1[C@H]2C=CC=C[C@H]1[C@H]1C=CC=C[C@H]2N1C 101036092 XHGVBAXLVDSJCY-KJGYPYNMSA-N 214.312 1.590 0 50 BDAA Cc1[nH]c(=O)c(N)cc1Br 26438393 RXGDUMSYWSLLFS-UHFFFAOYSA-N 203.039 1.028 0 50 BDAA Cc1nc(C(=O)NCc2cccnc2)co1 22606315 JGMGWUQKJZVIJH-UHFFFAOYSA-N 217.228 1.308 0 50 BDAA FC(F)(F)c1ccnc(N2CCNCC2)c1 20286831 GRKRSFCFKGOSNB-UHFFFAOYSA-N 231.221 1.510 0 50 BDAA Cc1ccc(C)c(NC(=O)C2=NCCCN2)c1 170621778 GPYLWINCPLUCOX-UHFFFAOYSA-N 231.299 1.634 0 50 BDAA Nc1nc(Cl)nc(NCc2ccccc2)n1 185461 XSDWOOUKAMFWTM-UHFFFAOYSA-N 235.678 1.719 0 50 BDAA biogenic Cc1cc(C(F)(F)F)n(CC(=O)O)n1 2534229 AOZDTWHBSYCPSX-UHFFFAOYSA-N 208.139 1.295 0 50 BDAA O=C(O)Cc1ccc(C(F)(F)F)cn1 35569944 SWGQZRJBHQWQTL-UHFFFAOYSA-N 205.135 1.728 0 50 BDAA Cc1nccn1C[C@](C)(O)C(F)(F)F 282005073 WPOYWQUGRNKZGJ-ZETCQYMHSA-N 208.183 1.505 0 50 BDAA COCCn1cnc2sccc2c1=O 32561711 JEZSETNALSVWGX-UHFFFAOYSA-N 210.258 1.104 0 50 BDAA NC(=O)N[C@@H](C1CCCC1)C(F)(F)F 155207496 JCFLMLGIZMVOTF-LURJTMIESA-N 210.199 1.776 0 50 BDAA CCNC(=O)c1cn2c3c(cccc3c1=O)CC2 35257781 IMFZHUJCBUQLAT-UHFFFAOYSA-N 242.278 1.307 0 50 BDAA CCCCc1nc(Cn2ccnn2)no1 128071051 SNVNDQREIZTFGQ-UHFFFAOYSA-N 207.237 1.052 0 50 BDAA C[C@]1(CNC(=O)[C@@H]2CC2(F)F)CCOC1 334751439 RDUZCUWAYZUSSB-IONNQARKSA-N 219.231 1.184 0 50 BDAA C[C@@]1(F)CCCN(C(=O)C2CC(=O)C2)C1 334873583 BKQDQNQSGJYHKB-LLVKDONJSA-N 213.252 1.316 0 50 BDAA CN1CCN([C@@H]2C[C@@H](N)c3ccccc32)CC1 132234358 YPOKKDMNVYJDTB-ZIAGYGMSSA-N 231.343 1.379 0 50 BDAA C[C@H](NC(=O)C1[C@H]2CCCC[C@H]12)c1nc[nH]n1 175261639 TYPLRCYAMFNYEB-CIUDSAMLSA-N 234.303 1.418 0 50 BDAA C[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1O 40443115 ADHBFIMXBSFQLJ-BDAKNGLRSA-N 215.293 1.624 0 50 BDAA CS[C@H]1CCN(c2cc(C)nc3ncnn23)C1 294992825 NHTDYWGBWXQSLB-VIFPVBQESA-N 249.343 1.374 0 50 BDAA COC[C@H]1CCN(C(=O)[C@@H]2[C@H]3CCCC[C@H]32)C1 358478142 NBWCYGKZLAGTSZ-WUHRBBMRSA-N 237.343 1.918 0 50 BDAA O=C(Nc1cnn2ncccc12)C1CC1 2325794892 VORGDOKUTBRHOC-UHFFFAOYSA-N 202.217 1.078 0 50 BDAA COC(=O)c1ccn(-c2ccc(C=O)cc2)n1 575442329 AZWMXSYDRJHAKJ-UHFFFAOYSA-N 230.223 1.471 0 50 BDAA COCC1(CN[C@H](C)Cn2ccnc2C)CC1 584901229 BZLLTQGWLFUVNJ-LLVKDONJSA-N 237.347 1.596 0 50 BDAA C=CC(=O)N[C@H](CCOC)c1ccc(C)o1 1338388743 AYBAUIOLVTZPLH-SNVBAGLBSA-N 223.272 1.968 0 50 BDAA COC1CCC(CC(=O)Nc2cnn[nH]2)CC1 935596581 NNFNHCZWGRNGIQ-UHFFFAOYSA-N 238.291 1.339 0 50 BDAA Cc1cc(O)nc(NCCC[C@@H](C)O)n1 1348127102 ORAMYVDZIIHAPN-MRVPVSSYSA-N 211.265 1.064 0 50 BDAA C[C@H](O)CN(C)CCC(=O)c1ccccc1 53932009 FPFWZFYSEGTOGN-NSHDSACASA-N 221.300 1.572 0 50 BDAA Cc1nn(CC(F)(F)F)c(C)c1CC(=O)O 68955009 UCFGWZYLWDZPDR-UHFFFAOYSA-N 236.193 1.689 0 50 BDAA in-vitro C=CC(=O)NCC1(C)CCC(OC)CC1 888098521 MKXKIFAILTYGNA-UHFFFAOYSA-N 211.305 1.884 0 50 BDAA CC(C)Cc1cc(CN[C@@H]2CCOC2)on1 952873415 YMEITORFDZUXKW-SNVBAGLBSA-N 224.304 1.752 0 50 BDAA Cc1nscc1C(=O)OCC(=O)C(C)C 170593619 JOGZXDPNKFQVBW-UHFFFAOYSA-N 227.285 1.833 0 50 BDAA C[C@H](O)CN(Cc1ccccc1F)C[C@@H](C)O 757494 SHOXEYQQBNOZKC-PHIMTYICSA-N 241.306 1.389 0 50 BDAA O=C(O)[C@H]1CCCN1C(=O)/C=C/c1ccco1 36260 JQPXLPVJRYDONF-BRAIEQGRSA-N 235.239 1.368 0 50 BDAA O=C1CC[C@@H](Cn2ccnc2-c2ccccc2)N1 1875242849 FDLWIJSZKXDWCX-LBPRGKRZSA-N 241.294 1.829 0 50 BDAA Cc1ccc(-c2nccn2CCN)cc1F 1875251096 MEOVMNPUMJECGL-UHFFFAOYSA-N 219.263 1.956 0 50 BDAA NC(=S)c1cnccc1C(F)(F)F 124416 HOPAEPDXFOSQMZ-UHFFFAOYSA-N 206.192 1.735 0 50 BDAA in-vitro CN(C(=O)C1CC1)c1ccccc1C(=O)O 3200170 AWOJOHWMTXGZED-UHFFFAOYSA-N 219.240 1.758 0 50 BDAA in-vitro C[C@]1(CO)CCC[C@@H]1NC[C@@H](O)C(F)(F)F 230248789 IRTSYWORZNLDOB-DJLDLDEBSA-N 241.253 1.050 0 50 BDAA CCCCNC(=O)c1nc2ccccc2c(=O)[nH]1 16647481 WHXIMNYGBVKKCZ-UHFFFAOYSA-N 245.282 1.453 0 50 BDAA CC(C)Oc1ccc([C@@]2(C)NC(=O)NC2=O)cc1 17945490 ZEJLSDKEZYVKRV-CYBMUJFWSA-N 248.282 1.528 0 50 BDAA NC(=O)c1cc(-c2ccc3n[nH]cc3c2)ccn1 1240211632 JMCIMNLBAFSFFS-UHFFFAOYSA-N 238.250 1.724 0 50 BDAA CCc1cc(N[C@@H](CO)c2ccccn2)ncn1 952881476 HTFRRNGOQDXCTI-LBPRGKRZSA-N 244.298 1.580 0 50 BDAA Nc1ccccc1CNC(=O)c1ccccc1N 1875257564 PRFACUMQKDURTP-UHFFFAOYSA-N 241.294 1.781 0 50 BDAA CC1(C)O[C@H]2[C@@H]3C[C@H](C[C@H]3C(=O)O)[C@H]2O1 1772718123 UPTFOLCCJKRLIA-OKNNCHMLSA-N 212.245 1.247 0 50 BDAA c1ccc2c(c1)SCC[C@@H]2NC1=NCCN1 58355131 OMFJDJDOLLZHQK-JTQLQIEISA-N 233.340 1.772 0 50 BDAA Nc1cnc(CN2CC[C@@H]([C@@H]3CCCO3)C2)cn1 903954709 UBSSUNBNYKIGEK-PWSUYJOCSA-N 248.330 1.060 0 50 BDAA COc1cc2c(cc1OC)CC[N+](C)=C2 1665746 AWOUIWVQSFMVNU-UHFFFAOYSA-N 206.265 1.321 0 50 BDAA biogenic,in-vitro CC(=O)Nc1ccccc1OCC(=O)O 1669734 FXAVGVSUKFCXDK-UHFFFAOYSA-N 209.201 1.108 0 50 BDAA CC(C)Oc1nccn2c(-c3cc[nH]n3)cnc12 2356137431 XPYPUQNBKZHFBR-UHFFFAOYSA-N 243.270 1.907 0 50 BDAA O=C(NCCO)c1ccc(Cl)c(Cl)c1 2900687 UWIALBUXJZFVBS-UHFFFAOYSA-N 234.082 1.716 0 50 BDAA C[C@@H]1CCO[C@]2(O1)C(=O)Nc1ccccc12 4125502 CABHZQQZJZDWNZ-PRHODGIISA-N 219.240 1.617 0 50 BDAA CCN1CC[C@H](N[C@H]2C[C@H]3CC[C@H]2O3)[C@H](C)C1 245316754 KNJSFKDHHQYPPF-PEBLQZBPSA-N 238.375 1.626 0 50 BDAA Cc1ccccc1CCC(=O)N1CCC[C@H]1CN 111366103 XHKAMZOOTYEOQS-AWEZNQCLSA-N 246.354 1.877 0 50 BDAA O=C1Nc2cc(C(F)(F)F)ccc2C1=O 26894304 CYVMRSKFRIKMQL-UHFFFAOYSA-N 215.130 1.840 0 50 BDAA COC(=O)c1cc(Br)cnc1N 20246630 POWKBBOOIZBIRZ-UHFFFAOYSA-N 231.049 1.213 0 50 BDAA O=C(O)CS[C@H]1OC(=O)c2ccccc21 170625398 FSUXWGNJCBSLRF-SNVBAGLBSA-N 224.237 1.673 0 50 BDAA OC[C@@]12C[C@H]3C[C@@H](C1)C1(OCCO1)[C@H](C3)C2 306878784 FPNISAZZENBHIV-NEBACSHRSA-N 224.300 1.548 0 50 BDAA Cc1cncc(C(=O)NC[C@](C)(O)C2CC2)c1 331861851 NPUROPFNXFELOL-ZDUSSCGKSA-N 234.299 1.281 0 50 BDAA CC(C)=CCCNC(=O)N1CC(F)C1 336212472 ACJNBIQJTADDCQ-UHFFFAOYSA-N 200.257 1.706 0 50 BDAA CCN1CCN(C(=O)c2cccnc2C)[C@H](C)C1 288367299 JOPQMPLYSNOONN-LLVKDONJSA-N 247.342 1.556 0 50 BDAA CC(C)(C)OC(=O)NC12CCC(N)(CC1)C2 250594771 PDJAMSVGNXBESR-UHFFFAOYSA-N 226.320 1.925 0 50 BDAA CC(C)c1ncncc1C(=O)Nc1nncs1 298665939 SBUHSLMGAONGQO-UHFFFAOYSA-N 249.299 1.704 0 50 BDAA CNC(=O)c1nnc(Cl)cc1Cl 149819270 KVLSUFLTCCJFAG-UHFFFAOYSA-N 206.032 1.143 0 50 BDAA N=c1scnn1CC(=O)c1ccccc1 363644134 NHDRLAIMQGSOMD-UHFFFAOYSA-N 219.269 1.307 0 50 BDAA Nc1ccccc1-c1nc(CO)cs1 44136913 XCUQSIXOLHUMCA-UHFFFAOYSA-N 206.270 1.885 0 50 BDAA in-vitro CSc1cncc(NC[C@H](O)C2CC2)n1 132102347 ZWXYWIAEFXIFIV-QMMMGPOBSA-N 225.317 1.381 0 50 BDAA O=C(O)c1cnc(/C=C/c2csnn2)s1 169971025 SFUDMIFIOLNEGQ-OWOJBTEDSA-N 239.281 1.863 0 50 BDAA C[C@@H](Oc1ccccc1)C(=O)Nc1cnns1 170603832 QKAUWPVFWOYFFQ-MRVPVSSYSA-N 249.295 1.944 0 50 BDAA COC1CCC(N=c2nc(C(C)C)[nH]o2)CC1 577469279 RBQLARKDIZTVAR-UHFFFAOYSA-N 239.319 1.984 0 50 BDAA CC(=O)Nc1ccc(NC(=O)[C@H]2CCOC2)cn1 1857723730 SSPOJDPVHBNJAB-VIFPVBQESA-N 249.270 1.015 0 50 BDAA CNC(=O)[C@H](C)Oc1cc(C)ccc1C 13710096 KBABCPHBHFUHKH-JTQLQIEISA-N 207.273 1.817 0 50 BDAA Cc1cc(C(=O)N[C@H](C)c2ccn(C)n2)on1 1262628480 WLCCTPLJIUGZEE-MRVPVSSYSA-N 234.259 1.208 0 50 BDAA O=Cc1ccccc1N1CCC(O)CC1 2563694 IOZXWZKDOMWEAG-UHFFFAOYSA-N 205.257 1.460 0 50 BDAA in-vitro OC[C@@H]1CCN(c2nc3ccccc3o2)C[C@@H]1O 248668467 OYPHLIBHGJOPFD-ONGXEEELSA-N 248.282 1.007 0 50 BDAA CN(C(=O)OC(C)(C)C)[C@H]1CCNC[C@@H]1F 141513178 VGCKWWMMIKCCKU-IUCAKERBSA-N 232.299 1.553 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1C[C@@H]2CCC(=O)[C@H]2C1 22015578 MZQZNAQWIOWKSR-IUCAKERBSA-N 225.288 1.832 0 50 BDAA in-vitro CN1CCN(C(=O)c2ccc(F)cc2)CC1 19595073 FPMSGWBYUWEXEG-UHFFFAOYSA-N 222.263 1.213 0 50 BDAA C[C@H]1CCC[C@H](NCCN2CCOCC2)C1 19637512 OLZAXJVRHIMHKT-STQMWFEESA-N 226.364 1.487 0 50 BDAA Nc1cc(F)c(C(=O)O)cc1Br 169801057 LJZUVJQHLJXBFD-UHFFFAOYSA-N 234.024 1.869 0 50 BDAA CC1=NN(c2nc(C)cc(C)n2)C(=O)[C@@H]1C 100127609 DCLJFCKCPYGNBT-MRVPVSSYSA-N 218.260 1.452 0 50 BDAA CCOC(=O)c1c[nH]c2c(F)cccc2c1=O 12410500 MPUYCZQHTGRPNE-UHFFFAOYSA-N 235.214 1.844 0 50 BDAA in-vitro N=[S@@]1(=O)CCN[C@H](c2ccccc2)CC1 1857780510 LZEZBLOPHNDGPJ-NHYWBVRUSA-N 224.329 1.768 0 50 BDAA C=CC(=O)Nc1ccc2c(c1)OCC(=O)N2C 863971323 OTGYREIZHRGVSK-UHFFFAOYSA-N 232.239 1.166 0 50 BDAA CC[C@H](CO)N1CC(=O)Nc2ccccc2C1 864234616 XVMRVYQBQKNYRE-LLVKDONJSA-N 234.299 1.212 0 50 BDAA CCc1nc(C(C)(C)NC(=O)NC2CC2)no1 1875264873 YWQJIGMFMYYIJX-UHFFFAOYSA-N 238.291 1.329 0 50 BDAA Cn1ncc2c1CC[C@H](F)[C@@H]2NCC(C)(C)O 1875280343 UYTALMBUVYLFKG-GXSJLCMTSA-N 241.310 1.106 0 50 BDAA C=CC(=O)N[C@@H](c1ccccc1)c1noc(C)n1 1875368363 LKQAVIBJVVPEDV-LBPRGKRZSA-N 243.266 1.770 0 50 BDAA C=CC(=O)N[C@H](C)Cc1ccc(N(C)C)cc1 1875366014 RUMZPSNQOIFFKA-LLVKDONJSA-N 232.327 1.986 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@H]2CCNC[C@@H]2C1 40448610 CQJSNQCNXVJXDM-VHSXEESVSA-N 226.320 1.463 0 50 BDAA in-vitro COc1ccc(OC)c2c(C=O)c(C(=O)O)[nH]c12 2299912234 VLZPWDCRCVHHOB-UHFFFAOYSA-N 249.222 1.696 0 50 BDAA Cc1ccc(OCC(=O)N2CC[C@H](N)C2)c(C)c1 237694464 ROFIITZFFRROCB-LBPRGKRZSA-N 248.326 1.242 0 50 BDAA O=C(O)c1ccccc1C(=O)NC[C@@H]1CCCO1 143470 WYQIYQFQPHFODA-VIFPVBQESA-N 249.266 1.294 0 50 BDAA Cc1ccccc1C(=O)N[C@H]1CCSC1=O 246352 UQDIGEWIYNBXCL-JTQLQIEISA-N 235.308 1.757 0 50 BDAA O=C(O)CSc1n[nH]c(-c2ccncc2)n1 285781 GBXQYKGZCGJCIL-UHFFFAOYSA-N 236.256 1.043 0 50 BDAA O=C1CON(c2ccc(Cl)cc2)C(=O)N1 374361 IYQLKGXVGVHIGB-UHFFFAOYSA-N 226.619 1.328 0 50 BDAA COc1ccc(CNC(=O)c2cc(C)on2)cc1 426257 HGCHFJUWZCPAKH-UHFFFAOYSA-N 246.266 1.922 0 50 BDAA COCCNCCOc1ccccc1F 2597467 PHUFVPYAHWQJKV-UHFFFAOYSA-N 213.252 1.441 0 50 BDAA CN(C)C(=S)SC(=S)N(C)C 1666745 REQPQFUJGGOFQL-UHFFFAOYSA-N 208.377 1.413 0 50 BDAA in-vivo CC[C@H](CO)NCc1ccc2c(c1)OCCO2 4999746 HKZOFDWPBMDYHA-LLVKDONJSA-N 237.299 1.318 0 50 BDAA c1cc([C@H]2NCCc3nc[nH]c32)ccn1 8733350 RLBFZHROWYDVOA-SNVBAGLBSA-N 200.245 1.040 0 50 BDAA biogenic O=C1COC[C@@H](C[C@H]2CNc3ccccc32)N1 225412004 MQPYKPGQGLLVLK-VHSXEESVSA-N 232.283 1.101 0 50 BDAA O=C(NC1CC1)NC1[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]12 246038912 RIKLPCIZJZRQEK-AKEJEFCPSA-N 206.289 1.493 0 50 BDAA O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1Cc1ccco1 100305150 FKTUVJLXWJRWPY-FSZOTQKASA-N 243.262 1.587 0 50 BDAA CN[C@H](c1ccncc1)[C@H](NC)c1ccncc1 22577041 PQABABVPLVDKKK-ZIAGYGMSSA-N 242.326 1.698 0 50 BDAA in-vitro C1CCN(CCN[C@@H]2CCSC2)CC1 22455866 SFTWTHVKSGANSI-LLVKDONJSA-N 214.378 1.567 0 50 BDAA CCc1nnc(CN(C)c2cc(OC)ncn2)o1 65507189 XSUZFFVCIDRLFO-UHFFFAOYSA-N 249.274 1.067 0 50 BDAA c1ccc(Cc2n[nH]c(Cc3c[nH]cn3)n2)cc1 65370580 WUZDFTRRYNXQQI-UHFFFAOYSA-N 239.282 1.709 0 50 BDAA C[C@]1(O)C[C@]2(C)N(O)[C@@H]3CCCC[C@H]3N2O1 32307761 BNONAEFSRJRCND-GWOFURMSSA-N 228.292 1.064 0 50 BDAA C[C@@H]1C[C@H]1NC(=O)NC[C@@](C)(O)c1ccco1 229835750 RBSWXFRYDXCTCH-KBVBSXBZSA-N 238.287 1.195 0 50 BDAA CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1 7601 NDAUXUAQIAJITI-LBPRGKRZSA-N 239.315 1.306 0 50 BDAA biogenic,fda CCO[C@@H](C)C(=O)NCc1c(C)n[nH]c1C 120773111 KUPVJMFGGOEASU-VIFPVBQESA-N 225.292 1.068 0 50 BDAA COc1cc([C@@H]2OC[C@@H](C)O2)ccc1O 6031302 RFGCVZIIIHRESZ-RDDDGLTNSA-N 210.229 1.835 0 50 BDAA endogenous,in-man CC(C)(C)OC(=O)N1CC([C@@H](N)C2CC2)C1 214622791 KQZAAPBUVSKOCQ-JTQLQIEISA-N 226.320 1.591 0 50 BDAA CNC(=O)[C@@H]1CCN(Cc2ccc(Cl)o2)C1 215937513 ZPXVXQWGNRWMFH-MRVPVSSYSA-N 242.706 1.501 0 50 BDAA COC(=O)c1cc2n(c1C=O)CCCC2 219865418 RUKANEKXQXZHKH-UHFFFAOYSA-N 207.229 1.424 0 50 BDAA O=C(N[C@H]1CC[C@H](F)C1)c1cccnc1 334147913 WQLJPFHEHQHSOC-UWVGGRQHSA-N 208.236 1.702 0 50 BDAA CC(C)(C)OC(=O)N1CC2(C(=O)O)CC1C2 80778572 YAUYMBIICLFXOX-UHFFFAOYSA-N 227.260 1.471 0 50 BDAA CCCc1nc(C(=O)O)c2ccccn12 134102619 POVOLAYMVMVHEV-UHFFFAOYSA-N 204.229 1.985 0 50 BDAA CCCN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 225390896 RQGOXSVAQXFULZ-AXTSPUMRSA-N 205.257 1.204 0 50 BDAA O=C(C[C@H]1CCOC1)NC1Cc2ccccc2C1 334384407 LUXTXWVKNROFSI-LLVKDONJSA-N 245.322 1.697 0 50 BDAA C[C@H](Oc1cccc(-c2cncnc2)c1)C(N)=O 96131968 DCMMZDMDVOVCTN-VIFPVBQESA-N 243.266 1.396 0 50 BDAA O=C(O)c1cc(O)ccc1OC(F)(F)F 96171644 VMWFNEUPJINUMV-UHFFFAOYSA-N 222.118 1.989 0 50 BDAA CN(C)C(=O)c1ccc2c(c1)OC(F)(F)O2 336239007 WSPDWRAMZOJYPZ-UHFFFAOYSA-N 229.182 1.710 0 50 BDAA c1ccc(Cn2ccnc2C2CCNCC2)nc1 96032234 MDUBJKFKBHJSLJ-UHFFFAOYSA-N 242.326 1.793 0 50 BDAA CCCCN(C)c1cc([C@H]2C[C@@H](N)C2)nc(N)n1 244594129 DGVKVPFWJKEAKM-AOOOYVTPSA-N 249.362 1.500 0 50 BDAA O=Cc1cc(Br)c2cccnn12 2325904073 UGULVEFWYQXARA-UHFFFAOYSA-N 225.045 1.909 0 50 BDAA Cc1nn(C)c2nc3c(c(N)c12)C(=O)C[C@@H](C)C3 616591776 RMMNECGNXUSIAN-LURJTMIESA-N 244.298 1.624 0 50 BDAA CC(C)c1onc(-c2ncc[nH]2)c1C(=O)O 675057502 HNLCGYBHTPJSLY-UHFFFAOYSA-N 221.216 1.886 0 50 BDAA CCn1ncc(NC(=O)[C@H](C)n2cncn2)c1C 874817136 SSUGITGKLZZXCE-VIFPVBQESA-N 248.290 1.003 0 50 BDAA O=C1NC[C@@H](C(F)(F)F)C[C@@H]1C(F)(F)F 1772716935 HVDBZWUDVGTWNM-IMJSIDKUSA-N 235.127 1.863 0 50 BDAA C=CC(=O)NC[C@@H]1CC[C@H](C(F)(F)F)O1 722398214 LGHBJCGYCWWNKH-NKWVEPMBSA-N 223.194 1.399 0 50 BDAA Cc1cc(-n2ccnc2)ccc1NC(=N)N 585138804 XCUGGEPLYRRTLH-UHFFFAOYSA-N 215.260 1.486 0 50 BDAA C[C@H](Cc1ccncc1)Nc1ncccn1 91504876 YWJMEMDCUJFTEX-SNVBAGLBSA-N 214.272 1.915 0 50 BDAA O=C1NC(=O)/C(=C\c2ccccc2F)N1 72813 XFXSDLABCZVLRU-VMPITWQZSA-N 206.176 1.006 0 50 BDAA O=C([C@@H](O)c1ccc(F)cc1)N1CC=CC1 1857704298 MSIQTFVLEMGMBP-NSHDSACASA-N 221.231 1.258 0 50 BDAA CC(=O)CC(=O)NCCCc1ccccc1 1701866 XXOBEWUNERKREQ-UHFFFAOYSA-N 219.284 1.715 0 50 BDAA in-vitro c1ccc([C@@H]2NCCO[C@H]2CN2CCCC2)cc1 1800413935 JZUYVJSYPWBUNK-GJZGRUSLSA-N 246.354 1.812 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@H]1C(=O)O 2379466 JWJVSDZKYYXDDN-LURJTMIESA-N 201.222 1.080 0 50 BDAA in-vitro CSC[C@H](C)C(=O)N1CCC[C@H]([C@H](C)N)C1 253393598 SJGDZAHHCYMHQE-DCAQKATOSA-N 244.404 1.571 0 50 BDAA CCOC(=O)[C@@H](C)n1cc(Cl)cn1 12398996 VLEOASZSAMFAPY-ZCFIWIBFSA-N 202.641 1.661 0 50 BDAA CC(=O)NCCOc1cccc(Cl)c1 15108563 LFYSKQISSNKBIO-UHFFFAOYSA-N 213.664 1.855 0 50 BDAA Nc1ncccc1I 19735470 UUDNBWSHTUFGDQ-UHFFFAOYSA-N 220.013 1.268 0 50 BDAA in-vitro CS(=O)(=O)c1ccc(NN)c(Cl)c1 394210 CLPMRWGTVXDAAL-UHFFFAOYSA-N 220.681 1.029 0 50 BDAA in-vitro O=C(O)CCc1nnc(-c2ccc(F)cc2)o1 19780311 PPQGKBCCPSSJQP-UHFFFAOYSA-N 236.202 1.893 0 50 BDAA in-vitro CC1(C)CNC(=O)c2cc(C(=O)O)ccc2O1 1857783335 DQMYFVABAOIAGQ-UHFFFAOYSA-N 235.239 1.286 0 50 BDAA CCc1nnc(N(C)Cc2ccncc2C)o1 1875287961 HYRROFFHLASEJK-UHFFFAOYSA-N 232.287 1.972 0 50 BDAA CC[C@@H](C)c1nc([C@@H](C)NC(=O)C23CC2C3)n[nH]1 1875358631 CTPBAZLATYQDTF-MFTULJDNSA-N 248.330 1.905 0 50 BDAA CNC1(CNC(=O)c2nc(C)cs2)CCC1 1776005909 PSSRPEWEYNUOIR-UHFFFAOYSA-N 239.344 1.323 0 50 BDAA Nc1cc(Br)cnc1-n1cccn1 40713863 XCYKKNXFSZJUBS-UHFFFAOYSA-N 239.076 1.612 0 50 BDAA in-vitro CS[C@@H](C)C(=O)NCC(C)(C)N1CCCC1 670473470 CFUFOAIYDAELKY-JTQLQIEISA-N 244.404 1.729 0 50 BDAA CCc1cc(CC)nc(N2C[C@@H]3[C@@H](CO)[C@@H]3C2)n1 366177568 NWLVCFBZNUVOSF-ITGUQSILSA-N 247.342 1.276 0 50 BDAA Nc1ncnc(Nc2ccccc2Cl)n1 89429 KKDOZPQOEFYIRU-UHFFFAOYSA-N 221.651 1.851 0 50 BDAA Cn1cnnc1SCC(=O)Nc1ccccc1 207241 XJVMERXYZKZANS-UHFFFAOYSA-N 248.311 1.546 0 50 BDAA Cc1cccc(OCC(=O)N2CCOCC2)c1C 319436 FBVIRZOQGRJIDG-UHFFFAOYSA-N 249.310 1.541 0 50 BDAA O=C(O)CC(=O)c1ccccc1C(=O)O 343704 UFTYDYPGWHGYKH-UHFFFAOYSA-N 208.169 1.042 0 50 BDAA C[C@H]1C[C@@H](C(F)(F)F)n2ncc(C(=O)O)c2N1 377240 RGGRSXDCXFADGM-NJGYIYPDSA-N 249.192 1.889 0 50 BDAA O=C1c2ccccc2C(=O)N1n1cccc1 395925 ZNEDESIYADUHFJ-UHFFFAOYSA-N 212.208 1.420 0 50 BDAA C[C@H]1C[C@@H](n2nc(O)cc2N)[C@H](C)CN1C 3882291 KERAHEXBXSFFAC-HRDYMLBCSA-N 224.308 1.072 0 50 BDAA Cc1nc2ccccc2c(=O)n1CCCO 4028544 SKYBQLOFXJZRTN-UHFFFAOYSA-N 218.256 1.087 0 50 BDAA biogenic C[C@@H](NC(=O)C1CCCC1)[C@@H]1CCCO1 6700394 BMYPTNSDCPURAO-KOLCDFICSA-N 211.305 1.860 0 50 BDAA Cc1ccc(Nc2nncc(O)n2)cc1 8914500 CPPDXPMMMQITGO-UHFFFAOYSA-N 202.217 1.629 0 50 BDAA Cc1ccnc(N[C@@H]2CCCC[C@@H]2CO)n1 225272109 XHWQMDACEFYAQO-GHMZBOCLSA-N 221.304 1.748 0 50 BDAA Cc1ccccc1C(=O)N[C@H](C)C(=O)O 3281477 NHVAASARHSFWSJ-MRVPVSSYSA-N 207.229 1.198 0 50 BDAA N[C@@H](C(=O)O)c1ccc(F)c(C(F)(F)F)c1 116924998 BFRJIRFICHVCRI-SSDOTTSWSA-N 237.152 1.929 0 50 BDAA NC(=O)c1csc(-c2cccc(C(=O)O)c2)n1 67847683 OAEQYGVVMNGBFV-UHFFFAOYSA-N 248.263 1.607 0 50 BDAA Cc1nnc([C@H](C)N2C[C@H](C)O[C@@H](C)C2)o1 229217512 ODBKXNSRZVLQAF-CIUDSAMLSA-N 225.292 1.548 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@H](N)C[C@H]1CF 66351313 QJBVSYYFYCEZGQ-YUMQZZPRSA-N 218.272 1.293 0 50 BDAA c1nncn1[C@H]1COC2(CCCCC2)C1 65430887 KLGPSICJDLDWAG-SNVBAGLBSA-N 207.277 1.942 0 50 BDAA C/C(=C\C(=O)N1CCC(C(=O)O)CC1)C1CC1 253461240 IPFBOSOCOPBDAU-CMDGGOBGSA-N 237.299 1.666 0 50 BDAA Brc1cnc(O[C@@H]2CCOC2)cn1 35635800 VZZBFVXUSRVFEM-ZCFIWIBFSA-N 245.076 1.407 0 50 BDAA C=CC(=O)N1CCC[C@H]1c1cc(C)on1 328597233 GCHOVKKHJQFTGM-JTQLQIEISA-N 206.245 1.833 0 50 BDAA C[C@H](C(=O)O)N(C(=O)C[C@@H]1C=CCC1)C1CC1 262392638 FZYHKWIWCAFDHF-NXEZZACHSA-N 237.299 1.807 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@H]2CNC[C@H]1C2 72267056 CSQBUSQTOWHXLW-DTWKUNHWSA-N 212.293 1.215 0 50 BDAA Fc1cncc(CN2C[C@@H]3C[C@H]2CS3)c1 335153208 FXOZAPFIXHNKHG-QWRGUYRKSA-N 224.304 1.910 0 50 BDAA CCC(=O)N[C@@H](C)COc1ccc(OC)cc1 71384855 WSSSYWDTYKSSNZ-JTQLQIEISA-N 237.299 1.989 0 50 BDAA Cc1cc(NC(=O)N[C@H](C)CN)ccc1F 335274542 BOZLYTOYNRRWNE-MRVPVSSYSA-N 225.267 1.603 0 50 BDAA COC[C@H]1CN(Cc2c[nH]cn2)CC(C)(C)O1 284490877 HIDKIXUNDNNWGN-LLVKDONJSA-N 239.319 1.036 0 50 BDAA CN[C@@H](C)C(=O)c1ccc(OC)c(OC)c1 41610515 VFOPXGBJCFJIFX-QMMMGPOBSA-N 223.272 1.494 0 50 BDAA in-vitro C[C@H]1CN(C)CC[C@H]1N1CCC(C(=O)O)CC1 248160566 XLGKQQPFLTVXDD-CMPLNLGQSA-N 240.347 1.123 0 50 BDAA CCOC(=O)[C@]1(CCCOC)CCCNC1 261361131 QKCFQSYYXFVORP-LBPRGKRZSA-N 229.320 1.346 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2CC[C@@H](C1)[C@@H]2CN 261508975 YSMVRMWNBGATCE-JGPRNRPPSA-N 240.347 1.838 0 50 BDAA Cc1cc2c[nH]nc2cc1[C@H]1CNC[C@H](N)C1 757212168 MFRPPDOBECEYQN-MWLCHTKSSA-N 230.315 1.276 0 50 BDAA CC(C)(C)[C@@H](N)C1(O)CCSCC1 958527814 FCPJAHZMSLJOSP-MRVPVSSYSA-N 203.351 1.618 0 50 BDAA c1cn(C[C@H]2CCCN2Cc2cc[nH]c2)cn1 170603119 DPALHKLDBCUSEW-CYBMUJFWSA-N 230.315 1.876 0 50 BDAA CC(C)(C)CCN[C@H]1CC(=O)N(C2CC2)C1 188273955 ANRKTCXDCYHBTM-JTQLQIEISA-N 224.348 1.776 0 50 BDAA CC(C)C[C@@H](NC(=O)c1ccccc1)C(N)=O 399345 TUTYDIRXNJGWDX-LLVKDONJSA-N 234.299 1.316 0 50 BDAA Cc1cccc(C[C@@H](C)Nc2nccc(N)n2)n1 1506420597 LTOQKFFSVVYGHM-SNVBAGLBSA-N 243.314 1.805 0 50 BDAA Nc1ncnc(N[C@H]2CCCOCC2)c1Cl 225484432 RRCPKGXRJQXNMR-ZETCQYMHSA-N 242.710 1.693 0 50 BDAA CCc1nc([C@@H]2CCn3ncnc3C2)n(CC)n1 1857670897 IEDBAMKSEFIGBV-SECBINFHSA-N 246.318 1.182 0 50 BDAA CC(C)Oc1ccc([C@H](N)CC(=O)O)cc1 62808 GQJOHIGVBBGCRS-LLVKDONJSA-N 223.272 1.948 0 50 BDAA biogenic,in-vitro NC(=O)NCc1cccc(C(F)(F)F)c1 1401967 YIKZWHBLEGFJAG-UHFFFAOYSA-N 218.178 1.874 0 50 BDAA in-vitro O=C(O)c1cc2c([nH]c1=O)CCCCC2 4384458 LJABIYWOOVOKRK-UHFFFAOYSA-N 207.229 1.342 0 50 BDAA in-vitro Cc1nc(NCCCO)ccc1Br 230075110 ITIDUEPBLLSJSB-UHFFFAOYSA-N 245.120 1.947 0 50 BDAA C[C@@H]1CC[C@@H](C(=O)Nc2cccnc2)O1 121863105 DIWHSIXQVBRPRS-SCZZXKLOSA-N 206.245 1.588 0 50 BDAA C[C@H](C(=O)O)N1CC[C@@H](CN2CCCCC2)C1 237445149 CTGFMMOQFLSOGD-NEPJUHHUSA-N 240.347 1.267 0 50 BDAA CNCC1CCN(C(=O)OC(C)(C)C)CC1 11593865 FXEYGOYVUJFORB-UHFFFAOYSA-N 228.336 1.853 0 50 BDAA in-vitro COC(=O)c1cccc(NC(N)=S)c1 13519972 KEAKBCHDLHTKKT-UHFFFAOYSA-N 210.258 1.129 0 50 BDAA in-vitro C=CC(=O)NCc1ccc(C(=O)O)cc1 19511101 VENMKKYKKJTETN-UHFFFAOYSA-N 205.213 1.187 0 50 BDAA in-vitro CSCCCCNC(=O)[C@@H]1CCC[C@@H]1N 158408490 WGDKAKVWPOYGSF-ZJUUUORDSA-N 230.377 1.373 0 50 BDAA Nc1ccccc1CN1CCC(CO)CC1 34959101 IGCOPDLUYIYJJR-UHFFFAOYSA-N 220.316 1.473 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1CC(O)C2 12370855 SEGZJJSZYOEABC-ULKQDVFKSA-N 227.304 1.909 0 50 BDAA Nc1cnc(Br)c(Cl)n1 32915140 CRVPQFAORCSDMH-UHFFFAOYSA-N 208.446 1.475 0 50 BDAA in-vitro N[C@H](Cc1cccc(Br)c1)C(=O)O 3679861 GDMOHOYNMWWBAU-MRVPVSSYSA-N 244.088 1.404 0 50 BDAA in-vitro N[C@H]1CC(=O)N(c2ccccc2Cl)C1 15015132 HJDQGJRNNAVWDA-ZETCQYMHSA-N 210.664 1.404 0 50 BDAA in-vitro OCc1ccc(O)c(Br)n1 19911420 IHHFLQMZNYDGFS-UHFFFAOYSA-N 204.023 1.042 0 50 BDAA in-vitro CC[C@H]1CN(c2nccnc2C#N)C[C@@H](CC)O1 398444078 XJORTAXCQBNODT-PHIMTYICSA-N 246.314 1.742 0 50 BDAA CCc1nc[nH]c1C(=O)NCCc1ccccn1 857842030 QUFYXECKOAHXRN-UHFFFAOYSA-N 244.298 1.340 0 50 BDAA COc1ncccc1-c1cnn2c1CCC2 1875291769 LCKBDFFZBFFMLP-UHFFFAOYSA-N 215.256 1.900 0 50 BDAA C/C=C/Cn1cc2c(n1)CC(C)(C)CNC2=O 888096198 XHLNTCOCZRBLIS-SNAWJCMRSA-N 233.315 1.771 0 50 BDAA CC[C@@H]1CN(C(=O)[C@@H](N)CC(C)C)C[C@H](C)O1 236920572 ZJKDRENIGAOQQI-TUAOUCFPSA-N 242.363 1.386 0 50 BDAA CCn1nccc1CN1CCC[C@H]([C@H](C)O)C1 253370525 RYCHEEHJNIKPGP-RYUDHWBXSA-N 237.347 1.496 0 50 BDAA COc1ccc2[nH]c(O)c(CCNC(C)=O)c2c1 148323881 CIEAUFSGHUWAMC-UHFFFAOYSA-N 248.282 1.561 0 50 BDAA CNC(=O)N1CC[C@H](N(C)c2ccccc2)C1 3621135 GYBLKFWKFLAZSR-LBPRGKRZSA-N 233.315 1.537 0 50 BDAA Cc1nc(C)n(CCC(=O)NCc2ccco2)n1 4770762 KFZSCJZGENRKCB-UHFFFAOYSA-N 248.286 1.194 0 50 BDAA O=c1[nH]nc(Cc2ccccn2)c2ccccc12 8581401 SKNGMGFYENXZQO-UHFFFAOYSA-N 237.262 1.909 0 50 BDAA COCc1nc(-c2ccccc2N(C)C)nn1C 2100556176 HDVBBSNWPVYDPX-UHFFFAOYSA-N 246.314 1.695 0 50 BDAA COC(=O)c1ccc(NC(C)=O)cc1OC 36690 OERVVBDWGVOBIS-UHFFFAOYSA-N 223.228 1.440 0 50 BDAA Cc1noc(C)c1C(=O)N[C@H](C)[C@H]1CCCO1 1053290 JYVXTLDEXZYELT-GMSGAONNSA-N 238.287 1.589 0 50 BDAA COc1ccccc1CNC(=O)c1cnccn1 1055885 AEBUQSFRBBMHIB-UHFFFAOYSA-N 243.266 1.415 0 50 BDAA O=C(O)[C@H]1CCN[C@H]1c1cccc(F)c1 4234475 HPBUBAAAXXGWMT-UWVGGRQHSA-N 209.220 1.561 0 50 BDAA O=C1NC(C(=O)O)=C[C@@H](c2ccc(F)cc2)N1 4502379 DPMWQYJWPHGZOF-QMMMGPOBSA-N 236.202 1.148 0 50 BDAA NC[C@@H]1CC1(Br)Br 307734553 VPYVEHIISRNXPD-VKHMYHEASA-N 228.915 1.451 0 50 BDAA CO[C@@H]1CCN(C(=O)OC(C)(C)C)C1 26897691 NGIGLOKJPWGIJT-MRVPVSSYSA-N 201.266 1.642 0 50 BDAA Cc1c(C=O)c(Br)nn1C 107437471 OOFNJTNWZKZESK-UHFFFAOYSA-N 203.039 1.304 0 50 BDAA CC1=NN(c2ccccc2)C(=O)[C@H]1CC(=O)O 100126716 JTIDZRGQFNZRIR-JTQLQIEISA-N 232.239 1.500 0 50 BDAA CC(C)CCNC(=O)[C@H]1CC12CCNCC2 69792141 MDALMXIVFNUJPO-LLVKDONJSA-N 224.348 1.538 0 50 BDAA CO[C@@H]1CN(C(=O)[C@H](C)CSC)CC[C@H]1C 249211086 SKGMMXADGLRAEQ-GMTAPVOTSA-N 245.388 1.869 0 50 BDAA CCC(=O)NCc1nc(-c2ccccc2)no1 21783473 KYGSBHXRWOBUGL-UHFFFAOYSA-N 231.255 1.763 0 50 BDAA COC(C)(C)C(=O)N1CC[C@@H](N2CCCC2)C1 171603120 CWESHYVFWZLYLL-LLVKDONJSA-N 240.347 1.108 0 50 BDAA OC[C@@]1(Cc2ccc(F)cc2F)CCCNC1 67805351 KCJYBWXZEKSFRR-CYBMUJFWSA-N 241.281 1.869 0 50 BDAA CCSc1nc2nc(C)cc(C)n2n1 108036 VZKKJPXQSNBRBR-UHFFFAOYSA-N 208.290 1.853 0 50 BDAA Cn1nc(C(=O)O)c(Cl)c1C(F)(F)F 2559433 ZGXCZXXWVJQHJG-UHFFFAOYSA-N 228.557 1.791 0 50 BDAA in-vitro CCCNC(=O)[C@H]1CC(=O)N(c2ccccc2)C1 3061088 GJHMHMBTMZRNOO-NSHDSACASA-N 246.310 1.566 0 50 BDAA O[C@H](CN1CCCCCC1)C(F)(F)F 5621511 KBCJDNINKHXTSD-MRVPVSSYSA-N 211.227 1.786 0 50 BDAA Cc1cc(-c2ccc3c(c2)OCCO3)nc(N)n1 32558275 CBVJYNVYKVYQGQ-UHFFFAOYSA-N 243.266 1.805 0 50 BDAA O=C(Cc1cncs1)N1CCC=C(F)C1 335825349 KFHABMPVNITWSX-UHFFFAOYSA-N 226.276 1.771 0 50 BDAA CCOC(=O)c1ccc(OC)c(OC)c1OC 35179191 QTUNGESOZAVCDR-UHFFFAOYSA-N 240.255 1.889 0 50 BDAA C[C@@H]1CN(C(=O)CCN)[C@H](c2ccccc2)CO1 237410064 WYZKQAIULGZMIN-YPMHNXCESA-N 248.326 1.324 0 50 BDAA C[C@H]1CN(C(=O)NC2CC(F)(F)C2)[C@H]1C 334776065 KSSQQBSKYMQHBB-BQBZGAKWSA-N 218.247 1.834 0 50 BDAA CCC1CCN(C(=O)[C@H](CC)N(C)C)CC1 338269799 ABSMVURWMDIBTB-LBPRGKRZSA-N 226.364 1.975 0 50 BDAA CC(C)Cn1cc(NC(=O)c2ccnnc2)cn1 132298990 ARUUAICTFLVQBA-UHFFFAOYSA-N 245.286 1.581 0 50 BDAA CCCn1cc(C=O)c(C(=O)OCC)n1 160270234 OTFQNYGCKNXAIO-UHFFFAOYSA-N 210.233 1.282 0 50 BDAA Cc1cc(Br)c2nncn2c1 82320078 JLNJWYKFWODIMN-UHFFFAOYSA-N 212.050 1.800 0 50 BDAA COC(=O)c1nc(C)n(-c2ccc(C)cc2)n1 96511537 WYFLNXJUSJRQNO-UHFFFAOYSA-N 231.255 1.671 0 50 BDAA COC(=O)[C@H](Cc1cccc(F)c1)C(C)=O 142093379 CKLKJAZQOFKFKN-LLVKDONJSA-N 224.231 1.746 0 50 BDAA Cc1ccc2[nH]c(=O)[nH]c2c1Br 238507238 CPMHCYCGMWHVQG-UHFFFAOYSA-N 227.061 1.927 0 50 BDAA CCOC(=O)CCc1ccc2oc(N)nc2c1 97757456 LGAPZOLTDUTGFJ-UHFFFAOYSA-N 234.255 1.906 0 50 BDAA Cc1nc(CN2C[C@@H](C)[C@@](C)(O)C2)sc1C 91645917 IKDRRTMATLCXRM-PELKAZGASA-N 240.372 1.963 0 50 BDAA CN(C)CCCN1CC[C@H](O)[C@H]2CCCC[C@H]21 248022009 JHEIOFIBTVJIHC-MJBXVCDLSA-N 240.391 1.564 0 50 BDAA C[C@H](C(=O)O)[C@@H](C)C(=O)NC[C@H]1CCCCO1 300039658 NDWUMTUFIWLSOZ-KXUCPTDWSA-N 243.303 1.029 0 50 BDAA Cc1cc(CN[C@@H](C)[C@@H]2CCCO2)no1 183404873 OFHJWVJOHFORHJ-ONGXEEELSA-N 210.277 1.640 0 50 BDAA COCCNC[C@H]1CCCN2CCCC[C@@H]12 822253581 XSABJTJKXWEJGZ-OLZOCXBDSA-N 226.364 1.487 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@@H]2CNCC[C@H]21 66309112 HMLJDLIVSQQLPO-NXEZZACHSA-N 226.320 1.605 0 50 BDAA in-vitro C=CC(=O)N[C@H]1CCCc2nc(C)ncc21 952887915 FNFQRJUNSTULGN-NSHDSACASA-N 217.272 1.465 0 50 BDAA CCOC(=O)c1cnn2ccc(C(=O)O)cc12 95635338 QPIKGZFYPGQUEM-UHFFFAOYSA-N 234.211 1.209 0 50 BDAA in-vitro O=C(Nc1cnns1)c1ccc2[nH]nnc2c1 170607731 YDVUZKJEAVWNDO-UHFFFAOYSA-N 246.255 1.062 0 50 BDAA C=CC(=O)N[C@H]1CCO[C@H](C(C)(C)C)C1 721884408 BRQODBMGIUXGMW-UWVGGRQHSA-N 211.305 1.882 0 50 BDAA CCn1ncc2c([nH]c3ccccc32)c1=O 642118861 OIOHVNHXRKKVFH-UHFFFAOYSA-N 213.240 1.898 0 50 BDAA CCc1ccnc(C(=O)Nc2cnnn2C)c1 905116681 IVNBMLHLOUSWFS-UHFFFAOYSA-N 231.259 1.025 0 50 BDAA CN(C)C(=O)Oc1cc(=O)[nH]c2ccccc12 2556152 VFMNMORLWHRWCI-UHFFFAOYSA-N 232.239 1.589 0 50 BDAA C[C@H](N)c1cn(CCc2ccc(F)cc2)nn1 1875282048 KWJINOIXHQYXPS-VIFPVBQESA-N 234.278 1.680 0 50 BDAA O=c1[nH]c(=S)[nH]c(O)c1Cc1ccccc1 18168770 AXCSOXZEMYWNPS-UHFFFAOYSA-N 234.280 1.729 0 50 BDAA Cc1ccc(NC(=O)CSC2=NCCN2)cc1 1994557 CHQVJNYCKRTYRO-UHFFFAOYSA-N 249.339 1.626 0 50 BDAA Nc1nnc(-c2ccc3c(c2)OCO3)o1 3160984 RDYBBDXAHGPAOB-UHFFFAOYSA-N 205.173 1.048 0 50 BDAA in-vitro C[C@H]1C[C@H](C(=O)N(C)Cc2cc[nH]n2)CCC1=O 328937764 GLPLDVIZZXEURT-VHSXEESVSA-N 249.314 1.373 0 50 BDAA OCCNc1nc(Cl)nc2ccccc12 9477654 VZTMYLWJKCAXMZ-UHFFFAOYSA-N 223.663 1.687 0 50 BDAA in-vitro Brc1ncc2n1CCOC2 237980297 WNOHEHFPFAHCRH-UHFFFAOYSA-N 203.039 1.176 0 50 BDAA Cn1cncc1CN(CCO)C[C@@H]1CC=CCC1 1704313948 UPIOMJYBZYNBTI-CYBMUJFWSA-N 249.358 1.571 0 50 BDAA C[C@@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C 34227162 BXZADLGAYWRZCR-HTQZYQBOSA-N 201.266 1.377 0 50 BDAA in-vitro COc1ccc([C@@H]2CCN([C@@H](C)C(N)=O)C2)cc1 229290067 DJCQMCYREBSNLY-CMPLNLGQSA-N 248.326 1.358 0 50 BDAA C=CC(=O)N1CCC[C@@H](c2ccnn2C)C1 863971222 JUVORNOORYXBFX-SNVBAGLBSA-N 219.288 1.312 0 50 BDAA Cc1ccccc1[C@H]1CN(CC(=O)O)[C@H](C)CO1 266531521 MFDZMLKUMXJPBO-DGCLKSJQSA-N 249.310 1.841 0 50 BDAA CC(C)NC(=O)C[C@H]1Nc2ccccc2NC1=O 4140165 KTAIHRQTZFCECO-LLVKDONJSA-N 247.298 1.334 0 50 BDAA NCc1ccc(I)cc1 2563302 KCGZGJOBKAXVSU-UHFFFAOYSA-N 233.052 1.750 0 50 BDAA in-vitro COc1ccc(CN2CCOCC2)cc1 19632768 OQGALYCHDSDDRW-UHFFFAOYSA-N 207.273 1.527 0 50 BDAA C=CC(=O)Nc1ncc(-c2cncc(F)c2)cn1 1875366650 JHJAYUPBLJFZFF-UHFFFAOYSA-N 244.229 1.802 0 50 BDAA C=CC(=O)N[C@@H]1CCC[C@]23OCC[C@H]2C[C@H]13 1775996971 OROHDPXEUNKNGI-WGBDABJCSA-N 221.300 1.636 0 50 BDAA Cc1nnc(CN(C)Cc2cnccc2C)o1 330804657 GHXZFKMAVHOFPB-UHFFFAOYSA-N 232.287 1.713 0 50 BDAA O=C(C[C@H]1CCOC1)NCc1cc(C2CC2)n[nH]1 584892373 XNXWVVMSWJRPDQ-SECBINFHSA-N 249.314 1.330 0 50 BDAA O=S1(=O)Nc2ccccc2C12CCNCC2 2325712081 GGJLEIMKTAVMKD-UHFFFAOYSA-N 238.312 1.021 0 50 BDAA CCC/C=C/C=C/C=C/[C@@H]1OCC[C@H](O)[C@H]1O 2332918057 AVLDYOYSUDIRTQ-QPZRZZSYSA-N 238.327 1.966 0 50 BDAA CN(C)c1ccc(N2C[C@@H](C(=O)O)CC2=O)cc1 87096 JDMUIFKSGREXIE-VIFPVBQESA-N 248.282 1.190 0 50 BDAA CCC(=O)c1ccc(N2CCNCC2)c(F)c1 129109 BHWXDRIZYFZLQF-UHFFFAOYSA-N 236.290 1.828 0 50 BDAA C[C@H]1CN(C)CC[C@]1(O)c1ccccc1 236345 YRQCJPVAIPXQDQ-WCQYABFASA-N 205.301 1.846 0 50 BDAA CC(C)[C@@H]1NC(=S)N(Cc2ccccc2)C1=O 270556 MQHSXBDUDDFZEO-NSHDSACASA-N 248.351 1.928 0 50 BDAA COc1ccc(OC)c(NC(=O)CC(C)=O)c1 282551 PJFIAKRRJLGWMD-UHFFFAOYSA-N 237.255 1.621 0 50 BDAA Cc1ccc(C(=O)N2C[C@H](C)O[C@@H](C)C2)o1 1055423 OHHVICUKKFTKLI-UWVGGRQHSA-N 223.272 1.837 0 50 BDAA COc1ccc(OC)c([C@H](C)NC(C)=O)c1 1186167 BUOMEROGFUNAQY-QMMMGPOBSA-N 223.272 1.901 0 50 BDAA COc1cc2ccc(=O)oc2c(O)c1OC 2566165 QNFBKOHHLAWWTC-UHFFFAOYSA-N 222.196 1.516 0 50 BDAA biogenic,in-vitro COC(=O)[C@H]1CC[C@H](NC(=O)OC(C)(C)C)C1 2579376 ZZGMDDXYOHHJMT-IUCAKERBSA-N 243.303 1.853 0 50 BDAA CCCNC(=O)C(=O)Nc1cccc(Cl)c1 3002767 BPNVIPFOLFRZRX-UHFFFAOYSA-N 240.690 1.805 0 50 BDAA CC(C)[C@H](C(=O)O)n1nnc2ccccc2c1=O 3883081 CIDCLWSSRNYIAH-SNVBAGLBSA-N 247.254 1.073 0 50 BDAA CC1=NN(C(N)=S)[C@](O)(c2ccccc2)C1 4612841 AYMWMAYQUUVNBO-LLVKDONJSA-N 235.312 1.157 0 50 BDAA CCCCN1C(=O)CN(CC)C1=S 4831686 XPPXUSDNKUSGDO-UHFFFAOYSA-N 200.307 1.236 0 50 BDAA CCOC[C@H](NCc1noc(C)n1)C(C)C 225475401 BVQMQQVNAFMNEX-JTQLQIEISA-N 227.308 1.529 0 50 BDAA O=C(O)[C@H]1CCCCN1C(=O)[C@@H]1[C@H]2CCC[C@H]21 250838288 LHTRFIWQVCUUFU-YTWAJWBKSA-N 237.299 1.498 0 50 BDAA COc1ccc(O)cc1[C@H]1NCCc2[nH]cnc21 65528127 HXIXONBZDJFCQM-GFCCVEGCSA-N 245.282 1.359 0 50 BDAA CC[C@@H]1CCCCN1S(=O)(=O)N(C)C 450195 RADIWAOZNFJZOR-SECBINFHSA-N 220.338 1.057 0 50 BDAA NNS(=O)(=O)c1ccc(Cl)c(Cl)c1 1324237 FKLGJXZMKOGQAF-UHFFFAOYSA-N 241.099 1.145 0 50 BDAA Cc1cccc(NC(=O)c2ccnn2C)c1 6700021 XHRPRXKADUCJPF-UHFFFAOYSA-N 215.256 1.981 0 50 BDAA CCCN1C[C@H](Nc2ccc(C)nn2)CC1=O 32597866 OMYANPYOEHRKLG-SNVBAGLBSA-N 234.303 1.208 0 50 BDAA CCCn1ccnc1-c1nccn1CCN(C)C 71746651 RQMIUYAWVOTWOS-UHFFFAOYSA-N 247.346 1.718 0 50 BDAA O=C1NCCNc2c(Br)cccc21 242498434 HDXDUUGDOIPWBA-UHFFFAOYSA-N 241.088 1.604 0 50 BDAA CNC(=O)COc1cccc(Cl)c1F 335741456 LJGSVJIRHGBPGX-UHFFFAOYSA-N 217.627 1.604 0 50 BDAA C[C@]1(NCc2c(F)cccc2F)CCOC1=O 289433961 DCZHGGHCPCLCHD-LBPRGKRZSA-N 241.237 1.760 0 50 BDAA O=C(O)c1ccccc1Oc1ncccn1 40542878 BCIHMWNOJJYBSJ-UHFFFAOYSA-N 216.196 1.967 0 50 BDAA FC(F)(F)Cc1nnc([C@H]2CCCCN2)o1 225494068 AQHSMKLLCCFRAM-ZCFIWIBFSA-N 235.209 1.989 0 50 BDAA CS[C@H](C)c1nc(-c2cncn2C)no1 336427780 BSZROTVDMMJIMP-ZCFIWIBFSA-N 224.289 1.894 0 50 BDAA COCCOCCC(=O)OC(C)(C)C 96503420 ZJBXTZCCLOVIGI-UHFFFAOYSA-N 204.266 1.381 0 50 BDAA COC(=O)c1nccc(OC)c1Cl 238362453 CHHNKYXQUOLRHK-UHFFFAOYSA-N 201.609 1.530 0 50 BDAA CC[C@](C)(N)CNC(=O)NC(C)(C)C 725255123 SWTZDLOGHGGEJT-JTQLQIEISA-N 201.314 1.212 0 50 BDAA OC[C@@H](O)CSCc1cccc(F)c1 86660240 HZRFTDHSKAHJSX-SNVBAGLBSA-N 216.277 1.412 0 50 BDAA Nc1ccc(I)nc1F 95643017 RMWFPFKSXBTAGZ-UHFFFAOYSA-N 238.003 1.408 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CC[C@H](N)C(F)(F)C1 85210354 APZOOTJWPGQYSZ-ZETCQYMHSA-N 236.262 1.590 0 50 BDAA in-vitro CC[C@@H]1C[C@H](C(=O)N2CCCCO2)CCO1 170603943 HUPHXPAOLWXDSF-GHMZBOCLSA-N 227.304 1.746 0 50 BDAA C[C@@H]1CCCN(C(=O)c2ccc(CO)cn2)C1 1615586459 NDAVAMGUFDINSK-SNVBAGLBSA-N 234.299 1.446 0 50 BDAA Cc1nc(NC(=O)[C@@H](C)C2CCOCC2)n[nH]1 130504270 HWLRRKHRFROOJD-ZETCQYMHSA-N 238.291 1.114 0 50 BDAA Cc1ncc2c(n1)[C@]1(CCCNC1)CC2 1800414918 YSMOOMWPODNJNB-GFCCVEGCSA-N 203.289 1.352 0 50 BDAA Cn1cncc1CN[C@@H]1c2ccccc2C[C@@H]1O 119175678 UHJBVRMHLARELY-UONOGXRCSA-N 243.310 1.168 0 50 BDAA CCOC(=O)NCn1cnc2ccccc21 5325847 PMFPEPVLWLIPKX-UHFFFAOYSA-N 219.244 1.740 0 50 BDAA N[C@H]1CC[C@H](c2ccccc2)C[C@H]1CO 2570087 LUMAPUYZQIKJQG-AVGNSLFASA-N 205.301 1.890 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CCC[C@@H]2CNC[C@H]21 4203951 LGEWGFOMLJQHLL-NXEZZACHSA-N 226.320 1.605 0 50 BDAA in-vitro C=CC(=O)N[C@@H]1C(=O)N(C)Cc2ccccc21 863971366 QSHXCTZMJDTLBY-LBPRGKRZSA-N 230.267 1.002 0 50 BDAA C=CC(=O)N[C@H]1CCN(C)[C@@H]1c1ccccc1 863971478 VCGJISYCQXHBSO-GXTWGEPZSA-N 230.311 1.734 0 50 BDAA CC[C@H](C)[C@H](O)CNC(=O)[C@H]1CCC[C@@H](N)C1 262613495 CGIFXWHBERYBFL-NNYUYHANSA-N 242.363 1.027 0 50 BDAA Cc1nc2ccc(NC(=O)[C@@H](C)O)cc2s1 276156144 RSIOZWLCVIOOCY-ZCFIWIBFSA-N 236.296 1.924 0 50 BDAA COCCOCCN1CC[C@H](O)CC(C)(C)C1 395413534 WQFFTCCDXCXYQZ-LBPRGKRZSA-N 245.363 1.132 0 50 BDAA O=C(C1CCCC1)N1CCCc2c[nH]nc21 2325800063 LIMHJXRIXSLPEE-UHFFFAOYSA-N 219.288 1.879 0 50 BDAA O=C(O)CC1(CC(=O)O)CCCCC1 157284 YQPCHPBGAALCRT-UHFFFAOYSA-N 200.234 1.886 0 50 BDAA in-vitro COc1cc2snnc2c2nonc12 291836 RGRRKVBSUHOXAR-UHFFFAOYSA-N 208.202 1.236 0 50 BDAA Nc1nnc([C@H]2CCCC[C@H]2C(=O)O)s1 618751 OCGXJHZVJKDUMY-NTSWFWBYSA-N 227.289 1.479 0 50 BDAA COc1ccccc1CN1CCC[C@H](C(N)=O)C1 4989061 ARLPOCCYXCGZDT-LBPRGKRZSA-N 248.326 1.393 0 50 BDAA COc1ccc(Nc2nc(O)nnc2C)cc1 8581644 LLJYMWURATYZSP-UHFFFAOYSA-N 232.243 1.638 0 50 BDAA CCOC[C@@H](NCc1noc(C)n1)C(C)C 225475440 BVQMQQVNAFMNEX-SNVBAGLBSA-N 227.308 1.529 0 50 BDAA COc1cccc2c1O[C@@]1(C)C[C@H]2NC(=O)N1C 234901152 AITARROKQIXLAY-RNCFNFMXSA-N 248.282 1.890 0 50 BDAA CC(C)c1nn(C)c2ncc(C(=O)O)cc12 213259488 MQZPUTMKOGQHPY-UHFFFAOYSA-N 219.244 1.790 0 50 BDAA O[C@H]1CCCN(c2ccnc(Cl)n2)C1 38579774 OZTKPDVMLVHPOB-ZETCQYMHSA-N 213.668 1.091 0 50 BDAA in-vitro Cc1ccc(N2CCN(C)CC2)cc1N 32010579 FCMGLBKFHTXSER-UHFFFAOYSA-N 205.305 1.329 0 50 BDAA COc1cccc(CC(=O)NC(C)C)c1 46346384 BBVVLFKFFDXNDT-UHFFFAOYSA-N 207.273 1.762 0 50 BDAA CCCCn1ccc2c(nnc3ccnn32)c1=O 40388008 VQHJSXFOMLQYBM-UHFFFAOYSA-N 243.270 1.239 0 50 BDAA O=C1Nc2c(F)cccc2C12CCOCC2 236181083 YZMVNLYXJVNAFS-UHFFFAOYSA-N 221.231 1.826 0 50 BDAA COCCN1CCC[C@@](CC2CC2)(C(=O)O)C1 91737151 FZWNNAHKTSBRNE-ZDUSSCGKSA-N 241.331 1.600 0 50 BDAA O=C(N[C@@H]1CC12CCCCC2)c1cnns1 180691841 YRYZSNZBEJLJTI-SECBINFHSA-N 237.328 1.991 0 50 BDAA O=C(c1ccsn1)N1CCC=C(F)C1 297576554 SIYYNSVNBUKWAI-UHFFFAOYSA-N 212.249 1.842 0 50 BDAA COC(=O)Cc1nc(C(F)(F)F)ccc1F 263624720 SXEZWWFRFNJJGV-UHFFFAOYSA-N 237.152 1.955 0 50 BDAA COc1nc(N[C@H]2CCCN(C)C2)ncc1F 824845402 DLMPHCJHDXKZDG-QMMMGPOBSA-N 240.282 1.130 0 50 BDAA C[C@H]1CN[C@@]2(CCN(C(=O)OC(C)(C)C)C2)C1 725256147 VDEHQPCRVXXZQR-MFKMUULPSA-N 240.347 1.995 0 50 BDAA CC1(C)COC2(OC1)C(=O)Nc1c(N)cccc12 669369601 CAIXTUQZPIUDDB-UHFFFAOYSA-N 248.282 1.447 0 50 BDAA C[C@H](CNC(=O)c1ccccc1F)CN(C)C 2873012 LXBMWURLUPMJAG-SNVBAGLBSA-N 238.306 1.753 0 50 BDAA C=CC(=O)N1C[C@@H](C)O[C@@](C)(C(F)F)C1 698789951 YDMGGXONDNYRPH-GMSGAONNSA-N 219.231 1.444 0 50 BDAA CC(C)N1CC[C@H](N[C@@H](C)[C@H]2CCCO2)C1=O 241897202 TWMZDGFVNIJUDQ-SDDRHHMPSA-N 240.347 1.153 0 50 BDAA Cc1sc(Br)nc1CCO 90412009 FHZBITCNTMZGLI-UHFFFAOYSA-N 222.107 1.749 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CC2(CC[C@@H](O)C2)C1 95628897 YFPCKEAWCYQRAV-SECBINFHSA-N 227.304 1.768 0 50 BDAA in-vitro O=C(OCc1ccccc1)N1C[C@@H]2C[C@H](C1)C2O 96372356 VVOXZFXJAYBFQB-FUNVUKJBSA-N 247.294 1.636 0 50 BDAA in-vitro CN(CCC1CCCC1)S(C)(=O)=O 187140790 SUJCWQKRSMGPGV-UHFFFAOYSA-N 205.323 1.458 0 50 BDAA Cc1ccc(NC(=O)NC[C@@H](C)O)c(C)c1 187614700 BTBCFFUSNXCDEE-SNVBAGLBSA-N 222.288 1.806 0 50 BDAA CCN1[C@@H](C)CN(C(=O)c2cccn2C)C[C@H]1C 585130558 ULRNGXACMBYQKB-TXEJJXNPSA-N 249.358 1.580 0 50 BDAA CC1(c2nccc(=NC(=O)[C@H]3CCCO3)[nH]2)CC1 585124755 QRHNSVMDMBOHNL-SECBINFHSA-N 247.298 1.068 0 50 BDAA Cc1nnc([C@H](C)N[C@H](CCO)C(C)C)o1 195563997 WGADTWHVHVKMRK-WCBMZHEXSA-N 227.308 1.436 0 50 BDAA O=C(O)CS(=O)(=O)/C=C/c1ccccc1 101427 WCOXFTGMNJJABC-VOTSOKGWSA-N 226.253 1.157 0 50 BDAA Cc1cc(C)nc(CNC(=O)c2ccc[nH]2)n1 1857686793 IFAVRBITXLNZEA-UHFFFAOYSA-N 230.271 1.352 0 50 BDAA O=C(NC[C@H]1CC1(F)F)c1ccc(O)c(F)c1 1857702161 BYRZOZAUXZELRG-SSDOTTSWSA-N 245.200 1.916 0 50 BDAA Nc1ccccc1NC(=O)CN1CCCC1 8703583 FGXUYDNLQYXMOB-UHFFFAOYSA-N 219.288 1.303 0 50 BDAA in-vitro CN(C)c1cncc(I)n1 15444527 QACQSWJTVMYKTQ-UHFFFAOYSA-N 249.055 1.147 0 50 BDAA in-vitro Cc1ccc(CCN2CC[C@@H](C(N)=O)C2)cc1 584906962 NKFDNQOPUBBZRO-CYBMUJFWSA-N 232.327 1.345 0 50 BDAA Cc1cc(S(C)(=O)=O)ccc1C(=O)O 34258100 WEKZLBGODVDBBZ-UHFFFAOYSA-N 214.242 1.097 0 50 BDAA in-vitro CC[C@](C)(NC(=O)CNC)c1ccccc1 225488011 ULUYFJNFUZPXJQ-ZDUSSCGKSA-N 220.316 1.647 0 50 BDAA OCc1cc(Br)cc(CO)c1 14985599 IZWWAHXLUWAJRC-UHFFFAOYSA-N 217.062 1.434 0 50 BDAA in-vitro CSC1(C(=O)O)CN(C(=O)OC(C)(C)C)C1 1875358107 JRMNMYAPRMIRMN-UHFFFAOYSA-N 247.316 1.424 0 50 BDAA COc1ccc(CN2CCCS2(=O)=O)cc1 38536923 YINIRYHLSTVCHU-UHFFFAOYSA-N 241.312 1.231 0 50 BDAA in-vitro C[C@H]1CN(CCC(=O)O)C[C@@H](c2ccccc2)O1 237663408 ZDOQLPSDKYFVPM-AAEUAGOBSA-N 249.310 1.923 0 50 BDAA NC(=O)[C@@H]1CCCN(CCC[C@H]2CCCO2)C1 253369653 GGAWLCRPCILIPT-NEPJUHHUSA-N 240.347 1.143 0 50 BDAA COC(=O)[C@H]1CCc2nnc(CC(C)C)n2C1 259694999 LUSFSMUCIYGNHR-VIFPVBQESA-N 237.303 1.212 0 50 BDAA O[C@@H]1CC[C@H]1Nc1nc2c(F)cccc2o1 335155916 FAUZDJFJIVZJKK-HTQZYQBOSA-N 222.219 1.902 0 50 BDAA C[C@H](NC1=NC[C@H]2CC[C@@H](C)CN12)c1ncco1 2325801573 NTSHPMLVLACFPP-OUAUKWLOSA-N 248.330 1.795 0 50 BDAA CC(C)(C)[C@@]1(c2ccccc2)NC(=O)NC1=O 39370 RMOQJHCTXWYNNT-ZDUSSCGKSA-N 232.283 1.767 0 50 BDAA O=C(COc1ccccc1)NC[C@@H]1CCCO1 142924 TZSZZYGHGXEJTC-LBPRGKRZSA-N 235.283 1.361 0 50 BDAA COc1ccc([C@@H](C(N)=O)N2CCCCC2)cc1 393744 SEOIQQZRZTXYIL-ZDUSSCGKSA-N 248.326 1.708 0 50 BDAA CN(C)CCOC(=O)CCc1ccccc1 2325148 LXELBKKGSDJSKX-UHFFFAOYSA-N 221.300 1.724 0 50 BDAA Cc1c(CO)sc[n+]1Cc1ccccc1 2518968 FKZMLSJFUWJHSJ-UHFFFAOYSA-N 220.317 1.885 0 50 BDAA Cc1cc(Br)c2nc[nH]c(=O)c2c1 2547015 KEBPNLDDFILTLR-UHFFFAOYSA-N 239.072 1.994 0 50 BDAA C[C@@H]1CC[C@@H](NCCCN2CCOCC2)C1 3681032 DYCKPDCCXCHIEY-CHWSQXEVSA-N 226.364 1.487 0 50 BDAA CC[C@H](C)OCC(=O)N1CC[C@@H](C)[C@@H](OC)C1 221923064 GWPJDTPIELLXPT-WOPDTQHZSA-N 243.347 1.685 0 50 BDAA CC1=CN(C2CCCCC2)[C@@H](O)N=C1O 6050498 LYXJXDODBMNSHC-NSHDSACASA-N 210.277 1.771 0 50 BDAA N[C@@H]1CCC[C@@H]1C(=O)N[C@@H]1CCc2ccccc21 223382414 NIRSJYIVZQIELI-BFHYXJOUSA-N 244.338 1.918 0 50 BDAA CN1CCN(Cc2ccc(O)cc2)CC1 62184036 NXNCSOWZLAPYDI-UHFFFAOYSA-N 206.289 1.140 0 50 BDAA CCCCNC(=O)c1ccc2c(c1)OCCO2 13582446 XKUREKZOKMFPQX-UHFFFAOYSA-N 235.283 1.988 0 50 BDAA NCCNCCOc1ccc(Cl)c(Cl)c1 20118403 NQENRSWWNUZADH-UHFFFAOYSA-N 249.141 1.921 0 50 BDAA CC[C@@H]1CC[C@H](C(=O)N2CC(OC(F)F)C2)O1 437559003 PEVQSUYQCPFNOI-VXNVDRBHSA-N 249.257 1.394 0 50 BDAA C[C@@H]1[C@@H](c2ccccc2)OC(=O)C(=O)N1C 39260995 APLZFAOVXIKLKF-SCZZXKLOSA-N 219.240 1.131 0 50 BDAA COC[C@@H](NC(=O)c1cccc(C)n1)C1CC1 151949908 MDJIXEWDQUJIPC-GFCCVEGCSA-N 234.299 1.545 0 50 BDAA CN(C)c1noc(Cn2cc(Cl)cn2)n1 283633164 WVMYQHVUQBNOIC-UHFFFAOYSA-N 227.655 1.034 0 50 BDAA Cc1nccc(NC(=O)NC2C[C@H]3C[C@@H]3C2)n1 333421273 RTOJGUURWYRRGI-RKDXNWHRSA-N 232.287 1.705 0 50 BDAA CC[C@H](C(=O)c1ccc2c(c1)OCO2)N(C)C 71746328 USEBIPUIVPERGC-SNVBAGLBSA-N 235.283 1.938 0 50 BDAA in-vitro Cc1c(NC(=O)C[C@@H]2C=CCCC2)nnn1C 334043198 PBZNYOAPRFVXJJ-SNVBAGLBSA-N 234.303 1.808 0 50 BDAA O=C(c1cc(F)ccc1O)N1CC(CF)C1 335214911 IHJMNAANKPKBCV-UHFFFAOYSA-N 227.210 1.573 0 50 BDAA O=C([C@H]1CCCN1)N1CCc2c(F)cccc21 335550247 QYQJOJVYZLBLCN-LLVKDONJSA-N 234.274 1.467 0 50 BDAA CN[C@@H](Cc1ccc2c(c1)OCO2)C1CC1 43133332 DNROCNZQNQSVOG-NSHDSACASA-N 219.284 1.956 0 50 BDAA in-vitro CCOC(CN1CCC[C@H]1C(=O)OC)OCC 160303345 DPQQCDVGAUZPIN-JTQLQIEISA-N 245.319 1.023 0 50 BDAA CCN(CC)c1cc(-c2cncnc2)nc(N)n1 426717064 ZCCGJRDCDSMRTJ-UHFFFAOYSA-N 244.302 1.362 0 50 BDAA CN(C)C[C@@H]1CNC[C@H]1c1ccccc1 601014765 BUUNJRAKOZFHMS-STQMWFEESA-N 204.317 1.551 0 50 BDAA COc1nccc(-c2cccc(N)c2)n1 257878027 RPHVGDLXWRUOOP-UHFFFAOYSA-N 201.229 1.734 0 50 BDAA Cc1n[nH]cc1-c1noc(C2(C)CC2)n1 2325762151 CASQXOCOLNEFRX-UHFFFAOYSA-N 204.233 1.820 0 50 BDAA COCCNC(=O)COc1ccc(C)c(C)c1 2988451 RLCDGCNAUJFDIF-UHFFFAOYSA-N 237.299 1.445 0 50 BDAA O[C@H](c1cn(Cc2ccccc2F)nn1)C1CC1 585134568 ZXCNUBOLDRJCRQ-ZDUSSCGKSA-N 247.273 1.909 0 50 BDAA O=C(O)c1cccc(-c2c[nH]c(=O)cn2)c1 669378932 OYDKTACXJBYCHW-UHFFFAOYSA-N 216.196 1.135 0 50 BDAA CCCc1cc(N2CC(=O)N[C@@H](C)C2)nc(C)n1 670473808 WVIQPFPJWTTZLT-VIFPVBQESA-N 248.330 1.062 0 50 BDAA COc1cc(N2CCN(C)CC2)ccc1N 59157456 LUYPGLRYFIVYTH-UHFFFAOYSA-N 221.304 1.029 0 50 BDAA in-vitro CCCC(=O)N[C@@H](C)[C@@H](C)NC(=O)CCC 408514533 KMNQTDRYHZPVBW-AOOOYVTPSA-N 228.336 1.596 0 50 BDAA Cc1nccn1CCN[C@@H]1CCCSC1 163976488 MOIGSVSGOVHEED-LLVKDONJSA-N 225.361 1.677 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H](F)C[C@@H](CO)C1 79036426 ADBCBWSBSVSRHK-RKDXNWHRSA-N 233.283 1.574 0 50 BDAA in-vitro Cc1n[nH]c(=NC[C@@H]2CCO[C@H](C(C)C)C2)o1 578834900 HWSZOQUTFWMFJV-MNOVXSKESA-N 239.319 1.663 0 50 BDAA c1ccc(CN2C[C@H]3CCNC[C@H]32)cc1 101730056 BLCVYHKAZCBAKF-CHWSQXEVSA-N 202.301 1.480 0 50 BDAA in-vitro CC(F)(F)CC(=O)N1CC[C@@](C)(O)C1 306941908 DLFAMEYOWIPPAA-MRVPVSSYSA-N 207.220 1.015 0 50 BDAA COCCCn1nnc(Cc2ccc(C)cc2)n1 225559264 CPVYORPEFSVZBB-UHFFFAOYSA-N 246.314 1.609 0 50 BDAA O=S1(=O)CC[C@@H](Nc2ccccc2)C1 3865831 BGIRRCNOGXPKCK-SNVBAGLBSA-N 211.286 1.286 0 50 BDAA in-vitro COC(=O)c1sc2nc[nH]c(=O)c2c1C 8855120 TUJMJWUVDRWTFM-UHFFFAOYSA-N 224.241 1.080 0 50 BDAA in-vitro Cc1nc([C@@H](C)N2CCC[C@@](C)(F)C2)n[nH]1 334646798 NNQIAKBQXGBZIH-LDYMZIIASA-N 226.299 1.998 0 50 BDAA Cc1nn(C)c(C)c1[C@H](C)NC(=O)[C@H]1C[C@H]1C 240900732 ITMMDPKXEHNFMY-FYBVGQRMSA-N 235.331 1.870 0 50 BDAA COc1ccncc1NC(=O)[C@@H]1CCOC1 131493586 HVHSFYHIVBIEAJ-MRVPVSSYSA-N 222.244 1.065 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@@H]2C[C@@]2(CO)C1 144949881 GMAGWSPHCFZKPN-SKDRFNHKSA-N 227.304 1.626 0 50 BDAA O=C([C@H]1CC=CCC1)N1CC2CC1(C(=O)O)C2 585094072 RGXGYAITLRKROO-QUNCOHTASA-N 235.283 1.418 0 50 BDAA O=C(c1cnc[nH]1)N1CCC[C@@H](C(F)(F)F)C1 263683698 OCUCDADOJALTIK-SSDOTTSWSA-N 247.220 1.824 0 50 BDAA COc1ccc(/C=C/C(=O)N2CCOC2=O)cc1 5670343 WSWZVKNNOPGTPY-QPJJXVBHSA-N 247.250 1.687 0 50 BDAA O[C@@H](COC1CCCCC1)CN1CCOCC1 12343524 SVAQYHRSSSDQGD-GFCCVEGCSA-N 243.347 1.029 0 50 BDAA C[C@@H]1CCCC[C@H]1N1CNC(=S)NC1 14608226 DAOIUOGPJFGLRR-RKDXNWHRSA-N 213.350 1.260 0 50 BDAA O=C(O)CCC(=O)c1ccc(C(=O)O)cc1 15080701 GEJYPKVVJBZIEE-UHFFFAOYSA-N 222.196 1.432 0 50 BDAA COC(=O)[C@H]1CCN(C(=O)OC(C)(C)C)C1 1436157 LIWFYAVKYUQMRE-QMMMGPOBSA-N 229.276 1.416 0 50 BDAA in-vitro COC(=O)Cc1ccc(C(F)(F)F)cn1 253533373 NRNPXRRCVOQOMJ-UHFFFAOYSA-N 219.162 1.816 0 50 BDAA in-vitro Cc1csc(C(=O)N2C[C@@H](O)C3(CC3)C2)n1 1875282547 IYAQLNZGZOYSMM-MRVPVSSYSA-N 238.312 1.048 0 50 BDAA CCC(=O)Nc1cccc(CNC(=O)OC)c1 888093137 WUHQQXPZWSQKFS-UHFFFAOYSA-N 236.271 1.891 0 50 BDAA Cc1ccnc(N)c1CN1CC[C@@H]([C@@H](C)O)C1 894430847 KJCYCMDZQJWKKI-GHMZBOCLSA-N 235.331 1.175 0 50 BDAA C=CC(=O)N[C@@H](CO)c1ccc(F)cc1F 1776005008 XAJCMJWNQIMJKN-JTQLQIEISA-N 227.210 1.300 0 50 BDAA C=CC(=O)NC[C@H](O)Cc1ccc(F)cc1 1776003325 JGHIHXWCHGHCGH-LLVKDONJSA-N 223.247 1.031 0 50 BDAA C[C@H](N[C@@H]1CC[C@H](C(=N)O)C1)[C@H]1CCCCN1 333241590 DYVPCAXTRPDTFZ-NNYUYHANSA-N 239.363 1.811 0 50 BDAA O=C(NC1(C(F)F)CC1)c1ccncc1 334196133 LAPLOEHOMXCGRI-UHFFFAOYSA-N 212.199 1.609 0 50 BDAA CN(CC1CC(F)(F)C1)[C@@H]1CCC[C@H]1O 336232706 KBADEHCJLCWITF-NXEZZACHSA-N 219.275 1.877 0 50 BDAA COCc1nc(-c2ccc(C(=O)O)cc2)nn1C 2100543861 ZPSJUSWDWZZWRB-UHFFFAOYSA-N 247.254 1.327 0 50 BDAA COC(=O)CC(=O)c1ccc(C(F)(F)F)nc1 154418 YXRIRKKHNGRGRZ-UHFFFAOYSA-N 247.172 1.846 0 50 BDAA Cc1cn(CC(C)C)c(=O)n(CC(C)C)c1=O 198564 AOOJNIQUTAQZKD-UHFFFAOYSA-N 238.331 1.630 0 50 BDAA O=C(O)c1cc(O)c2ccccc2c1O 409255 VOJUXHHACRXLTD-UHFFFAOYSA-N 204.181 1.949 0 50 BDAA in-vitro,metabolite Cc1ccc(S(=O)(=O)[C@@H]2CCOC2=O)cc1 617002 CVKMUZUCZZGSCM-SNVBAGLBSA-N 240.280 1.084 0 50 BDAA Cc1cc(C)cc(OCCCNCCO)c1 2902722 GALALQLYSPGJTM-UHFFFAOYSA-N 223.316 1.654 0 50 BDAA COC(=O)c1ccc(-n2cccn2)nc1 3052296 ZNCLEEDBRQOXRG-UHFFFAOYSA-N 203.201 1.054 0 50 BDAA in-vitro COc1ccc2c(cc(C(=O)O)n2C)c1OC 3999806 FDVUHHSIORKKMP-UHFFFAOYSA-N 235.239 1.894 0 50 BDAA biogenic Cc1cc(C)nc(N2CCC[C@H](C(=O)O)C2)n1 4399971 YCSSRSNBRMYUKP-JTQLQIEISA-N 235.287 1.394 0 50 BDAA CCOc1cc(S(N)(=O)=O)c(C)cc1C 54363297 WGXPKQDKMSZNJA-UHFFFAOYSA-N 229.301 1.350 0 50 BDAA Cc1cc(C)n(C[C@@H](C)NCc2cc[nH]n2)n1 66990361 AEQXPIOIWPOOIQ-SNVBAGLBSA-N 233.319 1.401 0 50 BDAA Nc1nnc(SCCCCC(=O)O)s1 22636511 UKSHKJVXRUAHTC-UHFFFAOYSA-N 233.318 1.467 0 50 BDAA CC(C)N(CCC(N)=O)C[C@@H]1CC=CCC1 65405430 NEAWHWDWIYWHMS-GFCCVEGCSA-N 224.348 1.929 0 50 BDAA CC[C@@H](CO)n1cnc2scc(C)c2c1=O 32593090 ORCWKCDRKYQJSH-QMMMGPOBSA-N 238.312 1.710 0 50 BDAA O=C(c1conc1C1CC1)N1[C@H]2COC[C@H]1C2 329070195 NDQDHIHLOHZGNC-RKDXNWHRSA-N 234.255 1.165 0 50 BDAA O=C(O)[C@@H]1CC(=O)N(c2c(F)cccc2F)C1 34957541 KOQJSUJYOHBXCB-ZCFIWIBFSA-N 241.193 1.402 0 50 BDAA CC(C)N(CC(=N)O)Cc1ccc2nonc2c1 328595883 IUOBSOORMXEAGL-UHFFFAOYSA-N 248.286 1.968 0 50 BDAA N[C@H](CC(=O)O)c1cc2ccccc2[nH]1 71195827 JPZWSQYPJFVDMA-MRVPVSSYSA-N 204.229 1.642 0 50 BDAA biogenic COc1ncc(Cn2ccnc2C)c(C)n1 330409697 YJJWUICBBWECDT-UHFFFAOYSA-N 218.260 1.347 0 50 BDAA CC1(C(=O)N2CC(CC(F)F)C2)COC1 335499762 LXJZEZNZTHNHEC-UHFFFAOYSA-N 219.231 1.137 0 50 BDAA COC(=O)C1(NC(=O)OCc2ccccc2)CC1 74942731 FQNOQUWDRWTZDJ-UHFFFAOYSA-N 249.266 1.618 0 50 BDAA N[C@@H]1CC(=O)N(CCCc2ccccc2)C1 37719743 FUVIFJVRKBGPQG-GFCCVEGCSA-N 218.300 1.179 0 50 BDAA C[C@H]1[C@H](C(=O)N(C)c2cccnc2)C1(F)F 334183930 CTACEXHZZOPPNH-IONNQARKSA-N 226.226 1.946 0 50 BDAA COC(=O)[C@]12C=CC=C[C@]1(C(=O)OC)CC=CC2 45027953 KCVUFBOZOGYJRC-ZIAGYGMSSA-N 248.278 1.781 0 50 BDAA CCOC(=O)C1=Cc2ccccc2NC(=O)C1 44123496 FQHFRUHDFRUXOZ-UHFFFAOYSA-N 231.251 1.975 0 50 BDAA CCC1(O)CN(c2nc(C)nc(C)c2C)C1 225713259 YAGWUBLQEGQTSB-UHFFFAOYSA-N 221.304 1.363 0 50 BDAA CC(C)n1cnnc1CN1C[C@@H]2CC[C@H]1CNC2 534674509 CDNLTXFEGDEJCF-NEPJUHHUSA-N 249.362 1.043 0 50 BDAA CCc1nc(C(N)=O)c(Cl)nc1Cl 98181222 KMIXLCQPYRNBEH-UHFFFAOYSA-N 220.059 1.445 0 50 BDAA in-vitro Cc1ccc(F)cc1N1CCC(=O)NC1=O 86785193 DKUOPPQFJUZISA-UHFFFAOYSA-N 222.219 1.580 0 50 BDAA CC1(C(=O)Nc2cc(F)ccc2O)COC1 273072217 NPMXNMCWDPFOCJ-UHFFFAOYSA-N 225.219 1.506 0 50 BDAA O=C(Nc1cnns1)N[C@@H]1C=CCCC1 192324073 DXNIYYDMTAWWGC-SSDOTTSWSA-N 224.289 1.768 0 50 BDAA C[C@@H](O)CS(=O)(=O)c1ccc2c(c1)CCC2 193168605 GSTJYUFTVCADIX-SECBINFHSA-N 240.324 1.330 0 50 BDAA C=Cn1cc(CNc2cnn(C)c2)cn1 194344901 HVQYPDKPWZURTK-UHFFFAOYSA-N 203.249 1.329 0 50 BDAA O=C(N[C@H]1CCCNC1)[C@@H]1CC1(Cl)Cl 195546752 CIZRHANNTAQJAG-BQBZGAKWSA-N 237.130 1.048 0 50 BDAA CSC(C)(C)CN[C@@H](C)C[C@H]1CC(=O)N1 1616029167 PKXOEEOOMPBUHJ-IUCAKERBSA-N 230.377 1.385 0 50 BDAA Cc1cccc(CN[C@@H]2C[C@@H]3CC[C@H]2O3)n1 1857715698 DFGMQEPQFBEUGO-YNEHKIRRSA-N 218.300 1.800 0 50 BDAA COc1cccc(C2=N/C(=C\N(C)C)C(=O)O2)c1 448368 LZFQMHVDVQZJFQ-FLIBITNWSA-N 246.266 1.402 0 50 BDAA C[C@@H]1O[C@H](C)Cc2c(C(=O)NCC3CC3)n[nH]c21 1857529592 DNAYQMFFVARTTA-SFYZADRCSA-N 249.314 1.572 0 50 BDAA CCOC(=O)CNC(=O)NC1CCCCC1 2101174 FURIRLQPOBYICQ-UHFFFAOYSA-N 228.292 1.181 0 50 BDAA Cc1cnc(NCc2n[nH]c(C)c2C)nc1 716445320 DOKBONLEASXNCC-UHFFFAOYSA-N 217.276 1.737 0 50 BDAA COc1ccccc1C(=O)c1ccc(N)nc1 115040508 VDMQKKDQPGKRCW-UHFFFAOYSA-N 228.251 1.903 0 50 BDAA in-vitro O=C(Cc1ccccc1F)N[C@H]1CC[C@@H]1O 722699680 GVWMUPKQNJBHBQ-QWRGUYRKSA-N 223.247 1.008 0 50 BDAA COC(=O)[C@H](O)c1cccc(Cl)c1 34407938 CPEZVACFWJSZNE-MRVPVSSYSA-N 200.621 1.546 0 50 BDAA in-vitro CCO[C@H]1COC[C@@H]1Nc1ncnc2cc[nH]c12 1772809847 FZAZWQRJUNONKO-UWVGGRQHSA-N 248.286 1.174 0 50 BDAA Cc1nc[nH]c1CC(=O)N1C[C@@H]2C[C@]2(C)C1 1772819435 UIWIPCQFLMKTAM-JOYOIKCWSA-N 219.288 1.129 0 50 BDAA CCCCOC[C@@H](O)C[S@@](=O)CCCC 5951550 LCJUJUKBZGNUER-IAQYHMDHSA-N 236.377 1.713 0 50 BDAA Nc1cc(C(=O)NC2CC2)ccc1-n1ccnc1 12428453 MAZJIRCTCNOTBM-UHFFFAOYSA-N 242.282 1.347 0 50 BDAA CCNC(=O)c1ccc(NC(=O)C2CC2)cc1 13631434 AZINQUPWYATGMK-UHFFFAOYSA-N 232.283 1.785 0 50 BDAA Cc1ccc([C@@H](C)NS(C)(=O)=O)cc1C 14218966 KGCCLIGUVKYURZ-SNVBAGLBSA-N 227.329 1.914 0 50 BDAA O=C(NCCc1ccco1)c1cc(C2CC2)[nH]n1 19110774 KNSVXAJHGJTGAY-UHFFFAOYSA-N 245.282 1.853 0 50 BDAA O=C(O)Cc1cnn(Cc2ccccc2)c1 169128634 PEADHPPLQIYZAF-UHFFFAOYSA-N 216.240 1.559 0 50 BDAA C=CC(=O)N[C@@H]1CCN(Cc2ccc(C)cc2)C1 1120461808 LBKWLWKUYCFGCV-CQSZACIVSA-N 244.338 1.872 0 50 BDAA Cc1cc(N2CC[C@]3(CCCN3C)C2)ncn1 952882620 NNJVHWYWRKOGCX-CYBMUJFWSA-N 232.331 1.460 0 50 BDAA CC(C)(C)OC(=O)NCc1ocnc1C=O 1775956591 DULUDHISPPQONP-UHFFFAOYSA-N 226.232 1.512 0 50 BDAA OCCC[C@H]1CCCN1C[C@H]1CCCOC1 252476827 CFOJKXPNQYOBAE-CHWSQXEVSA-N 227.348 1.650 0 50 BDAA O=C(NC[C@@H]1CCCO1)c1ncoc1C1CC1 65373737 TZSABBLKAORNTO-VIFPVBQESA-N 236.271 1.461 0 50 BDAA C[C@H]1CN(Cc2ccncc2F)CCC1=O 334555338 UVRFFGUXESSJKX-VIFPVBQESA-N 222.263 1.632 0 50 BDAA O=C(O)[C@H]1C[C@@H]1C(=O)N1CCNc2ccccc21 386601644 UXNQFIBYQCZMGP-IUCAKERBSA-N 246.266 1.166 0 50 BDAA COCC1(CNS(=O)(=O)C(C)C)CCCC1 824349374 JSUDOAZOEGAIFA-UHFFFAOYSA-N 249.376 1.521 0 50 BDAA COc1cc(OC)c2c(=O)n(C)c(C=O)cc2c1 337113 CUGNMWHCQQACBN-UHFFFAOYSA-N 247.250 1.368 0 50 BDAA CC[C@H](CCC[C@@H]1CCNC(=O)N1)CC(=O)O 199470 HHANQANOVUZMLJ-NXEZZACHSA-N 242.319 1.729 0 50 BDAA CC(C)(C)c1no[n+]([O-])c1Br 271662 DWVMZLFOLCLBRR-UHFFFAOYSA-N 221.054 1.368 0 50 BDAA CSc1ccc(S(=O)(=O)N(C)C)cc1 581892 XFQBOCCMZFKOCV-UHFFFAOYSA-N 231.342 1.659 0 50 BDAA Cc1ccc(C(=O)N2C[C@@H](C)O[C@H](C)C2)o1 1055422 OHHVICUKKFTKLI-NXEZZACHSA-N 223.272 1.837 0 50 BDAA Nc1nc2ccccc2nc1N1CCCC1 2445477 LWWDIFFPFOZSSB-UHFFFAOYSA-N 214.272 1.812 0 50 BDAA in-vitro O=S(=O)(O)CCCOc1ccccc1 2570189 MPJOOMGQZKTRKS-UHFFFAOYSA-N 216.258 1.343 0 50 BDAA CC(=O)CC(=O)N1CCN(c2ccccc2)CC1 2998352 QYHWWWNJUHBPKF-UHFFFAOYSA-N 246.310 1.314 0 50 BDAA C=CN1CC[C@H](C(=O)c2ccc(OC)cc2)C1=O 6658289 ZEDMFRFLZCFXEN-GFCCVEGCSA-N 245.278 1.870 0 50 BDAA CCCn1c(SCC(N)=O)nnc1C1CC1 6725331 HSJJQYCIJLVWSC-UHFFFAOYSA-N 240.332 1.143 0 50 BDAA Nc1ccc([C@H](O)CN2CCCC2)cc1 9969125 VWLKWDUOBGQVFI-GFCCVEGCSA-N 206.289 1.398 0 50 BDAA COc1cc(N2CCC[C@H](C)CC2)nc(N)n1 226556756 RGSRAPYHPZPPJG-VIFPVBQESA-N 236.319 1.694 0 50 BDAA CCn1cc2c(O)cc(C(=O)OC)cc2n1 116934597 KDZAGUIAVPVXBI-UHFFFAOYSA-N 220.228 1.548 0 50 BDAA CCOc1ccc(-n2nnnc2S)cc1 6499678 ASFXKDBHBVHSLT-UHFFFAOYSA-N 222.273 1.350 0 50 BDAA in-vitro Cc1ccc(CN2CCCN(C)CC2)o1 23282152 XJOPTURUZQJSLB-UHFFFAOYSA-N 208.305 1.726 0 50 BDAA COC[C@@H](C)n1cnc2ccsc2c1=O 65469672 CNOLFBLWDUHSMZ-SSDOTTSWSA-N 224.285 1.665 0 50 BDAA Cc1cccc(NCc2nn(C)c(=O)[nH]2)c1 65363534 GMXWAOSLKVJDDX-UHFFFAOYSA-N 218.260 1.029 0 50 BDAA O=C(NC1CC1)N1C[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]21 252669482 HRNJDRHWEKSZPQ-HLFFCZDVSA-N 206.289 1.589 0 50 BDAA CCCCS(=O)(=O)N1C[C@H](C)O[C@@H](C)C1 1732479 SRZAUGSIJPILEY-UWVGGRQHSA-N 235.349 1.226 0 50 BDAA Cc1cc(C)c(C(=O)N2C[C@H](C)N[C@H](C)C2)o1 153429159 ZPFVCSQCILPOCC-AOOOYVTPSA-N 236.315 1.719 0 50 BDAA COc1ccc(-n2nc(C(=O)O)cc2O)cc1 36075273 MFYWQWBGPVYEKU-UHFFFAOYSA-N 234.211 1.285 0 50 BDAA Cn1cnc(NC(=O)C(C)(C)C(F)F)n1 335967332 JBSUJZKJGYEBRS-UHFFFAOYSA-N 218.207 1.045 0 50 BDAA C[C@@]1(F)CCCN(CCN2CCCC2=O)C1 336268689 DOOPFCMCCSDGFP-GFCCVEGCSA-N 228.311 1.433 0 50 BDAA CCNC(=O)Cc1ccc(-c2cncnc2)cc1 32534833 MJUGPNMNXIBGBW-UHFFFAOYSA-N 241.294 1.822 0 50 BDAA C[C@]1(CNC(=O)C[C@H]2C=CCC2)CCC(=O)N1 333566340 XFXHJTBRFWVYRA-GXFFZTMASA-N 236.315 1.128 0 50 BDAA O=C1NCCc2cccc(Br)c21 71494621 KNOUCIUGFVUKRP-UHFFFAOYSA-N 226.073 1.735 0 50 BDAA in-vitro C[C@H]1N(C)CCC[C@]1(O)c1ccccc1 71773094 UWCHAPASBQUAQW-DGCLKSJQSA-N 205.301 1.988 0 50 BDAA OC[C@]1(F)CCCN(CC2CCC2)C1 334890793 NKQZUJIJOTVIRH-NSHDSACASA-N 201.285 1.583 0 50 BDAA O=C(NC[C@@H]1CCCS1)[C@@H]1CC1(F)F 335181842 RRZYOVZQIOKNQC-BQBZGAKWSA-N 221.272 1.653 0 50 BDAA N[C@H]1C(=O)N[C@H]1c1cccc2ccccc12 44123211 GAEUQJJEFPEHDW-NEPJUHHUSA-N 212.252 1.338 0 50 BDAA O=C(O)c1ncc(-c2cccc(O)c2)cn1 221664371 SOWMAQKLHUZGAA-UHFFFAOYSA-N 216.196 1.547 0 50 BDAA Cc1nn(CCC(N)=O)c(C)c1-c1ccncc1 426358535 OOZOUFRPEMQVMS-UHFFFAOYSA-N 244.298 1.437 0 50 BDAA Cc1cc(-c2cnc3nc(C)nn3c2)ccn1 426379575 AKMAJVWASACNBO-UHFFFAOYSA-N 225.255 1.803 0 50 BDAA CC[C@H](O)Cn1nc(CC(C)C)nc1COC 95370366 MYZJBDBIAHIQJY-JTQLQIEISA-N 241.335 1.394 0 50 BDAA O=C(NC[C@H]1CCCO1)[C@@H]1C[C@H]2CC[C@H]1C2 244177740 VHHHQUYMXWGGKH-NNYUYHANSA-N 223.316 1.718 0 50 BDAA COc1cc(OC)c(F)c(C=O)c1F 257952143 FVICXVMCYMYWTM-UHFFFAOYSA-N 202.156 1.795 0 50 BDAA Oc1ccc(OC2CCOCC2)nc1F 261493965 MTPOVIGIAKXWFP-UHFFFAOYSA-N 213.208 1.484 0 50 BDAA CN(C)[C@@H]1CCC[C@H]1NC(=O)C1CCOCC1 670446531 OYGHQQPOEVHFMU-VXGBXAGGSA-N 240.347 1.012 0 50 BDAA CC(C)N1CC[C@@](O)(c2ccccc2)N1C=O 670419459 WUKHOOLTGGSBMX-CYBMUJFWSA-N 234.299 1.319 0 50 BDAA CCn1cc(CNCc2csc(N)n2)cn1 952860191 HMPDTCGXPOMXAJ-UHFFFAOYSA-N 237.332 1.232 0 50 BDAA CC(C)(C)OC(=O)N[C@@H]1CC[C@H]1C(=O)O 82164170 JTMAFJQIPKPNFJ-RNFRBKRXSA-N 215.249 1.374 0 50 BDAA in-vitro Nc1nnc([C@H](N)c2ccccc2)s1 96085744 ODESJYPRWODCFO-SSDOTTSWSA-N 206.274 1.168 0 50 BDAA in-vitro O=C(NCCc1cccnc1)Nc1ccncn1 170089827 VCQCMLJYEQAZSJ-UHFFFAOYSA-N 243.270 1.236 0 50 BDAA O=C(O)[C@@H]1CCCN1C(=O)c1cccs1 110084 IILFMWQTZZFXTM-ZETCQYMHSA-N 225.269 1.437 0 50 BDAA in-vitro COc1cc(C(=O)O)cc(OC)c1F 215012856 LDJAUDBJSALIOX-UHFFFAOYSA-N 200.165 1.541 0 50 BDAA in-vitro Cc1c[nH]c(-c2nccn2[C@@H]2CCCN(C)C2)n1 1857741278 LPCXHTWZYQSNPR-LLVKDONJSA-N 245.330 1.848 0 50 BDAA CS(=O)(=O)CCc1nsc2ccccc12 629182103 ZAWWYXXJCRTIBP-UHFFFAOYSA-N 241.337 1.883 0 50 BDAA CNC(=O)NCC1Cc2ccccc2C1 335860647 SLHZIEGJKRSKBD-UHFFFAOYSA-N 204.273 1.330 0 50 BDAA Cc1n[nH]c(C)c1CC(=O)N1CCC[C@H]2C[C@@H]21 672132935 SSGONMDXTDABCR-JQWIXIFHSA-N 233.315 1.580 0 50 BDAA Cc1nc(-c2nnc3n2CCSCC3)co1 1772818405 DECHOUWBGVXZQN-UHFFFAOYSA-N 236.300 1.531 0 50 BDAA COC(CNC(=O)NC1CCCCC1)OC 9876020 WWSDGVBVOFYWGW-UHFFFAOYSA-N 230.308 1.237 0 50 BDAA CCn1nccc1CNc1cnc2[nH]ncc2c1 952991740 DRSSZSGQOBLEIG-UHFFFAOYSA-N 242.286 1.786 0 50 BDAA CC(=O)N[C@@H](c1cc[nH]n1)C(F)(F)F 1875299556 OPPBVRFYLADVAC-LURJTMIESA-N 207.155 1.149 0 50 BDAA CNCC1CN(C(=O)OC(C)(C)C)C1 40456456 LNDGYTKISRFVOI-UHFFFAOYSA-N 200.282 1.073 0 50 BDAA in-vitro C[C@H](N)COc1ccc(Cl)c(C(=O)O)n1 2325799689 PXLKCPRFFLQVDX-YFKPBYRVSA-N 230.651 1.159 0 50 BDAA ON1C(c2ccco2)N(O)[C@@H]2CCCC[C@H]21 1230167 HIPNFZIQMQNKHY-RKDXNWHRSA-N 224.260 1.985 0 50 BDAA COn1c(C)c(C)c2c3nonc3ccc21 2296952 AHNJIWWIKOVSFQ-UHFFFAOYSA-N 217.228 1.853 0 50 BDAA COC[C@@H](C)NC(=O)[C@@H](C)Oc1ccccc1 2739657 XNCIRGOZKXTFJW-GHMZBOCLSA-N 237.299 1.605 0 50 BDAA O=CNCCCc1nc2ccccc2[nH]1 3881196 XJZRNAHSNOEABN-UHFFFAOYSA-N 203.245 1.242 0 50 BDAA CCn1nnnc1NCc1cccs1 8340179 BKBWXQIEMQPRQD-UHFFFAOYSA-N 209.278 1.367 0 50 BDAA CC[C@@H](C)c1c(O)nc2n(c1=O)CCCS2 9348948 SRSSFJRAKHITND-SSDOTTSWSA-N 240.328 1.958 0 50 BDAA O=C(NCCCOc1ccccc1)[C@@H]1CCCO1 20780075 NTMOMOHIWQTWJR-ZDUSSCGKSA-N 249.310 1.751 0 50 BDAA Cc1ccccc1CN(CCO)Cc1ncc[nH]1 65501821 OAUPRVKXTAWWSP-UHFFFAOYSA-N 245.326 1.713 0 50 BDAA COC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)[C@@H]1C 307346924 XCIXLYKMSJVCGF-HTQZYQBOSA-N 229.276 1.415 0 50 BDAA CCn1nnc(NCCc2ccccc2)n1 20854898 RWHSKEBHNICOQB-UHFFFAOYSA-N 217.276 1.348 0 50 BDAA Cc1c(C(=O)NC2CC2)c(=O)[nH]c2ccccc12 170624558 BRDFKICVDKNGSF-UHFFFAOYSA-N 242.278 1.729 0 50 BDAA C[C@H]1CN(C(=O)OC(C)(C)C)CCN1 2583493 FMLPQHJYUZTHQS-QMMMGPOBSA-N 200.282 1.215 0 50 BDAA biogenic,in-vitro CN1C(=O)O[C@@](C)(c2cccnc2)[C@@]1(C)O 4709143 IOBGKMYICPYDMD-WDEREUQCSA-N 222.244 1.087 0 50 BDAA CC[C@H](NC(=O)c1ncccc1C)C1CC(O)C1 219330359 QZMUHJJTVWUAAT-MCIGGMRASA-N 248.326 1.669 0 50 BDAA CCOC(=O)c1[nH]nc2c1CCCCC2 34928963 JWDQKFKVGKGCCA-UHFFFAOYSA-N 208.261 1.855 0 50 BDAA CS[C@@H](C)C(=O)N(C)c1ccc(F)cn1 335445016 NDCBSUQYIFMQQD-ZETCQYMHSA-N 228.292 1.935 0 50 BDAA COc1ccc(C)cc1[C@H]1OC(=O)NC1=O 27863237 XDJKQMRTOMCOJX-SECBINFHSA-N 221.212 1.311 0 50 BDAA CCOC(=O)[C@H](C(=O)N(C)C)c1ccccc1 71774254 LOGZUWHEHZSZNA-NSHDSACASA-N 235.283 1.422 0 50 BDAA Cn1cc(-c2cccc3c2CCNC3)cn1 70632269 ZAEOAHGCDBPDOF-UHFFFAOYSA-N 213.284 1.733 0 50 BDAA Cn1c([C@@H](O)C(C)(C)CO)nc2cc(N)ccc21 217043427 RKNODROCANLZCH-LLVKDONJSA-N 249.314 1.207 0 50 BDAA Cn1c(CO)nnc1CCc1ccccc1 227939431 AHCALSPWDHSDNH-UHFFFAOYSA-N 217.272 1.093 0 50 BDAA COc1cc(NCC2CCNCC2)ccn1 133232732 BEMJEHAXZRDNLB-UHFFFAOYSA-N 221.304 1.502 0 50 BDAA Cc1nc(N[C@@H](C)CO)ccc1Br 223886060 ATDXPRPPVXLKGZ-LURJTMIESA-N 245.120 1.945 0 50 BDAA Cc1cnn(Cc2nc(-c3cccnn3)no2)c1 95501843 APTLTDHMSLJKLA-UHFFFAOYSA-N 242.242 1.080 0 50 BDAA CC1(C)CN(C(=O)CC2CCC2)C[C@]1(C)O 92036958 BMUNYXGYGRTZQH-ZDUSSCGKSA-N 225.332 1.796 0 50 BDAA CCc1cc(C(=O)N2C[C@H](C3CC3)[C@@H](N)C2)no1 91586965 GZACISKAHOZECY-MNOVXSKESA-N 249.314 1.046 0 50 BDAA CCc1c(C)nc(N)nc1NCc1cc(C)[nH]n1 91636534 FPBATIRMAPXIDG-UHFFFAOYSA-N 246.318 1.573 0 50 BDAA COc1nccc(C(F)(F)F)c1CO 238422966 JXPCFHLNQGUJLM-UHFFFAOYSA-N 207.151 1.601 0 50 BDAA O=C(O)Cc1cc(C(F)(F)F)cnc1F 238679740 APQVYDMDONHHIF-UHFFFAOYSA-N 223.125 1.867 0 50 BDAA OC[C@@H]1CNC[C@@H]1c1ccc(Cl)cc1F 98089099 QDJOTQAOTNWMDE-XVKPBYJWSA-N 229.682 1.774 0 50 BDAA O=C1NCCCC[C@@H]1Nc1ncc(Cl)cn1 267148834 ZMGLSPVVHGXAEF-QMMMGPOBSA-N 240.694 1.211 0 50 BDAA c1cnnc(OC2C[C@@H]3CC[C@H](C2)N3)c1 242701931 WTDQREQVKVQPIA-ULKQDVFKSA-N 205.261 1.138 0 50 BDAA CC(C)(C)[C@@H](CO)NC(=O)c1cc(Cl)c[nH]1 183681377 QWKNHPLXQLKVRB-SECBINFHSA-N 244.722 1.805 0 50 BDAA CNC(=O)c1ncn(-c2ccc(Cl)cc2)n1 252484726 GFSQCKAKIBWJRG-UHFFFAOYSA-N 236.662 1.280 0 50 BDAA COC(=O)N[C@@H]1COc2c(F)cc(F)cc2C1 116522668 TZCLAZJPZGHFBN-QMMMGPOBSA-N 243.209 1.624 0 50 BDAA Cc1cncc(-c2cnc(C(=O)O)nc2)c1 675070465 ZIFIYDUGZQIFRV-UHFFFAOYSA-N 215.212 1.545 0 50 BDAA O=C1NCc2c(Br)cc(O)cc21 80443372 BQPRSUFYMWPKEI-UHFFFAOYSA-N 228.045 1.398 0 50 BDAA in-vitro Cc1cnc(NC(=O)[C@@H]2CCCO[C@H]2C)[nH]1 276828041 PDTMONXCUJEUOE-DTWKUNHWSA-N 223.276 1.472 0 50 BDAA CCNC(=O)Nc1c(C)cccc1-c1nnn[nH]1 170620110 JMNVHTYTLBZYLH-UHFFFAOYSA-N 246.274 1.317 0 50 BDAA Cn1nc(C(=O)N2CCC(C)(F)CC2)cc1O 634361975 XPUBJHZANWDABC-UHFFFAOYSA-N 241.266 1.090 0 50 BDAA Cc1ccc(C)c([C@H](O)CN2CC[C@@H](O)C2)c1 195545137 HPMCEZYFHSLZSP-TZMCWYRMSA-N 235.327 1.403 0 50 BDAA C[C@@H]1C[C@H]1C(=O)NCc1ccc2oc(N)nc2c1 1615550110 QBTLBJGIIXUJED-VXNVDRBHSA-N 245.282 1.682 0 50 BDAA Cc1ccc(CN(C)C(=O)c2cnc(O)[nH]2)o1 1506423355 VJQYCKVJOGMTEV-UHFFFAOYSA-N 235.243 1.289 0 50 BDAA O=C(c1cscn1)N1CCc2nocc2C1 1857691686 WKWHAOAMUBALBY-UHFFFAOYSA-N 235.268 1.330 0 50 BDAA Cc1noc(C)c1C[C@H](C)NC(=O)NC(C)C 121617717 HLDNVJLGTLUBMD-QMMMGPOBSA-N 239.319 1.930 0 50 BDAA CCCN(CCC)C[C@@H](O)CCC(=O)O 385645193 JBSDZNZTCSFHFC-JTQLQIEISA-N 217.309 1.334 0 50 BDAA CC[C@H](C)NCCNCCN[C@@H](C)CC 19365108 GSCPTGNMEGRVNR-RYUDHWBXSA-N 215.385 1.352 0 50 BDAA C1CCC2(C1)OC[C@H](CN1CCOCC1)O2 19885106 XGXDCYCCRHUSNO-NSHDSACASA-N 227.304 1.004 0 50 BDAA O=C(O)c1ccc(F)c(F)c1C(=O)O 168188271 RMMMGBXGXJSZSY-UHFFFAOYSA-N 202.112 1.361 0 50 BDAA CCN1C(=O)/C(=C/N(C)C)c2ccccc21 4466794 LTOJBVIOVKSCAJ-PKNBQFBNSA-N 216.284 1.956 0 50 BDAA COC(=O)c1cccc(N2CCOCC2)c1C 4245060 PMSJSQLGRJYBQX-UHFFFAOYSA-N 235.283 1.618 0 50 BDAA in-vitro C[C@H]1C[C@@H](C)CN(C(=O)NCCC(=O)O)C1 8990296 KDMRNWXBDHHHDJ-DTORHVGOSA-N 228.292 1.149 0 50 BDAA Cn1c(S)nnc1[C@@H]1CCC[C@@H]1C(=O)O 1857783626 GCGRBXPZMCWNNE-RITPCOANSA-N 227.289 1.072 0 50 BDAA Cc1nscc1NS(=O)(=O)C1CC1 1875280928 HETFKKYWEWGHEF-UHFFFAOYSA-N 218.303 1.356 0 50 BDAA CC[C@]1(C)C=C(C(=O)N(C)C[C@H](O)C2CC2)C1 1776006793 VTPNTZUXLQWOOL-GXTWGEPZSA-N 237.343 1.962 0 50 BDAA CC[C@H]1C(=O)NC(=O)N(C2CCCCC2)C1=O 2040320 WCCUCVYMWMWXAG-VIFPVBQESA-N 238.287 1.424 0 50 BDAA COc1ccccc1-c1cn(C[C@H](C)O)nn1 899705170 BWERSPBAYZKJDS-VIFPVBQESA-N 233.271 1.335 0 50 BDAA Cc1nn(C)cc1C(=O)c1ccccc1 35361 NZZZKDDWALHWQS-UHFFFAOYSA-N 200.241 1.960 0 50 BDAA CC(C)(Oc1ccc(Cl)cc1)C(N)=O 71500 NWXPFHLRADFKRL-UHFFFAOYSA-N 213.664 1.983 0 50 BDAA OCc1cn(-c2ccc(Cl)cc2)nn1 168973 CAHIFLPAMJOAGI-UHFFFAOYSA-N 209.636 1.413 0 50 BDAA in-vitro Cc1nc2cc(Cl)ccc2n1CCO 235960 NINUGANODFZIOM-UHFFFAOYSA-N 210.664 1.990 0 50 BDAA CCOC(=O)c1cnc(SC)nc1NC 370632 VDDZMXQAZJMGPK-UHFFFAOYSA-N 227.289 1.417 0 50 BDAA in-vitro CCC[C@]1(C(=O)OCC)C[C@H](C)OC1=O 410001 GNKFJQAUACHKSY-GZMMTYOYSA-N 214.261 1.671 0 50 BDAA CN(C)S(=O)(=O)Nc1ccc(F)cc1F 457270 UXEKTFPVPWPJOG-UHFFFAOYSA-N 236.243 1.183 0 50 BDAA CC(C)(C)NC(=O)[C@@H]1CC(=O)OC1(C)C 477890 WMQVXLKQFLSCJV-ZETCQYMHSA-N 213.277 1.243 0 50 BDAA COc1ccc(OC)c([C@](C)(CN)CCN)c1 2168181 BWWQVJSNLDLCEH-ZDUSSCGKSA-N 238.331 1.269 0 50 BDAA COC(C)(C)CCC[C@H](C)[C@H](O)CO 3160893 IABAOBVWYBZJEZ-VHSXEESVSA-N 204.310 1.571 0 50 BDAA O=C(NCc1cccs1)[C@H]1CCCO1 6334863 KJAPEYSOKXOKRE-SECBINFHSA-N 211.286 1.543 0 50 BDAA CC(C)NC(=O)c1nc(-c2ccccc2)no1 6744470 FSSKSCVMKRVHRB-UHFFFAOYSA-N 231.255 1.875 0 50 BDAA CC(=O)[C@@H]1COc2ccc(C)cc2C1=O 100247935 HAVQQQCFUHSSCA-JTQLQIEISA-N 204.225 1.775 0 50 BDAA O=C(O)C[C@@H](C(=O)O)c1cccc(Cl)c1 41250205 OUPCJGJSIKKQND-MRVPVSSYSA-N 228.631 1.983 0 50 BDAA in-vitro CC[C@@H](NC(=O)c1ncoc1C)c1cnn(C)c1 20166801 OQEQRMUFTKABDO-SNVBAGLBSA-N 248.286 1.598 0 50 BDAA O=C(O)c1cc2cc(Br)cn2cn1 140863414 DWPGGJPJLUARIW-UHFFFAOYSA-N 241.044 1.795 0 50 BDAA CC(=O)[C@@H](C)Oc1cc(C(F)(F)F)nn1C 1405154 STMGFEUCLBNCEY-ZCFIWIBFSA-N 236.193 1.795 0 50 BDAA COCC1(NC(=O)Nc2ccncn2)CCC1 241657684 PYJIOOIFHOQMTH-UHFFFAOYSA-N 236.275 1.167 0 50 BDAA O=C(NCC(F)(F)F)Nc1ccc(CO)cc1 158037543 PAIYUFPMIQGAPL-UHFFFAOYSA-N 248.204 1.863 0 50 BDAA FC(F)c1nc2c(Cl)ncnc2[nH]1 606277358 VDAOYLAEGGJXOM-UHFFFAOYSA-N 204.567 1.944 0 50 BDAA CCO[C@H]1CN(CCCc2ccco2)C[C@@H]1O 222969692 XGRBBUNMZHPCAI-STQMWFEESA-N 239.315 1.294 0 50 BDAA O=C(O)Cc1cc(Br)ccn1 83299385 APOOYGKXZYWYOV-UHFFFAOYSA-N 216.034 1.471 0 50 BDAA O=C(C[C@H]1CCOC1)NCCCc1ccco1 426589746 IQILNEMQCAENRV-LLVKDONJSA-N 237.299 1.755 0 50 BDAA O=C([C@@H]1[C@H]2CCC[C@H]21)N1CCC[C@@H](CO)C1 246585098 IFSMQYZQGPZODR-WYUUTHIRSA-N 223.316 1.263 0 50 BDAA Cc1cccc([C@@H](CN)N2CC[C@@H](C(=O)O)C2)c1 242722936 XYOAUMXMCZGYKN-CHWSQXEVSA-N 248.326 1.401 0 50 BDAA CC(C)[C@H](C(=O)Nc1nc[nH]n1)n1cccc1 263588320 RURPJOZVQWRQDI-SECBINFHSA-N 233.275 1.442 0 50 BDAA CCN(CC)CCNC(=O)c1ccccn1 2827310 ZPDQDLGRRNYNIW-UHFFFAOYSA-N 221.304 1.153 0 50 BDAA CCOC(=O)c1cnc(OC)nc1Cl 45202061 RANJBBCBOFEEHM-UHFFFAOYSA-N 216.624 1.315 0 50 BDAA in-vitro CC(C)N1CCN(C(=O)c2cccs2)CC1 55250732 ZEVVAPJSMUTCRY-UHFFFAOYSA-N 238.356 1.914 0 50 BDAA O=C(Nc1ccc2[nH]ncc2c1)[C@H]1CCCO1 13323599 CAQPNIRAFBXXNT-LLVKDONJSA-N 231.255 1.680 0 50 BDAA Cc1nc(C(=O)N[C@H](C)c2ncn[nH]2)cs1 65393620 KUDPLHSVKMIBIL-RXMQYKEDSA-N 237.288 1.061 0 50 BDAA Cc1nn(C)c(C)c1CNC[C@@H]1CCCN1C 221150539 RUTJLJZZYSBXLH-LBPRGKRZSA-N 236.363 1.221 0 50 BDAA C[C@H]1CN(C(=O)Nc2cnns2)C[C@@H](C)O1 170612393 PFPLMRGXHFBRIK-KNVOCYPGSA-N 242.304 1.179 0 50 BDAA Cc1n[nH]c(=NC[C@@H]2CCO[C@@H](C(C)C)C2)o1 578834892 HWSZOQUTFWMFJV-GHMZBOCLSA-N 239.319 1.663 0 50 BDAA CS(=O)(=O)c1ccsc1C1OCCO1 1772715685 OZARWNSYEPRKKZ-UHFFFAOYSA-N 234.298 1.197 0 50 BDAA C=CC(=O)N1CCSc2c1c(C)nn2C 888102278 UNAIMTCSWNKUMT-UHFFFAOYSA-N 223.301 1.353 0 50 BDAA C[C@@H]1CCC[C@H](NC[C@@](C)(O)CN(C)C)[C@@H]1C 221771648 KVNDNPJAAZSNJB-YIYPIFLZSA-N 242.407 1.713 0 50 BDAA COc1ccc(CC(=O)O)c(C(=O)O)c1 3124792 TUJHFMJYEXSKLS-UHFFFAOYSA-N 210.185 1.021 0 50 BDAA in-vitro CC(C)(C)C1CCC2(CC1)NC(=O)NC2=O 3257504 RQUKBTLNDXLLEA-UHFFFAOYSA-N 224.304 1.801 0 50 BDAA in-vitro CCc1nc2cc(N)ccc2n1CCO 4945324 IFIFVEIXLKDMEW-UHFFFAOYSA-N 205.261 1.173 0 50 BDAA in-vitro COc1cc(C(=O)O)c([N+](=O)[O-])cc1C 145348611 FDHLDEIOCGPPFW-UHFFFAOYSA-N 211.173 1.610 0 50 BDAA in-vitro Cc1ccc(CNC(=O)C2(C(=O)O)CC2)c(C)c1 154785212 JHJGQCHTWRFXPH-UHFFFAOYSA-N 247.294 1.784 0 50 BDAA O=c1[nH]c2cc(Br)c(F)c(F)c2[nH]1 169726167 OLMUQQPXHINYKG-UHFFFAOYSA-N 249.014 1.897 0 50 BDAA Cc1ccc(NC(=O)/C=C\C(=O)O)cc1C 4582727 BKCZXPVWUVICKC-WAYWQWQTSA-N 219.240 1.883 0 50 BDAA COC(=O)N[C@@H](Cc1ccccc1)C(=O)O 19815839 QGICDLYPUUZBIV-VIFPVBQESA-N 223.228 1.038 0 50 BDAA in-vitro C=CC(=O)N[C@@H]1CCc2ccccc2NC1=O 1776007231 CBHSFETVNSDBBH-LLVKDONJSA-N 230.267 1.242 0 50 BDAA C[C@H]1CCCN(Cc2ccnc(N)c2)[C@@H]1C(=O)O 263030361 GWEKOTPHEOCZMR-CABZTGNLSA-N 249.314 1.349 0 50 BDAA C1CCN([C@@H]2CCCN([C@@H]3CCOC3)CC2)C1 336180249 SVPIVVNHEDKYAQ-ZIAGYGMSSA-N 238.375 1.726 0 50 BDAA CCN1C(=O)C2(OCCO2)c2ccccc21 60585 OHIBXXRLKYRBJZ-UHFFFAOYSA-N 219.240 1.253 0 50 BDAA Cc1csc(NC(=O)CCC(=O)O)n1 313982 ISEHUORHAZEGRU-UHFFFAOYSA-N 214.246 1.255 0 50 BDAA CCNC(=O)Nc1cc(OC)ccc1OC 397263 YIWKHLLPYIOKBN-UHFFFAOYSA-N 224.260 1.845 0 50 BDAA COc1ccc2c(C[C@@H](N)C(=O)O)c[nH]c2c1 1607325 ASMBUJRMSWTSLE-SNVBAGLBSA-N 234.255 1.131 0 50 BDAA COCCNCCOc1cc(C)ccc1C 2931635 YFCCAOAFZBDDRA-UHFFFAOYSA-N 223.316 1.918 0 50 BDAA c1ccc2[nH]c(CCn3cncn3)nc2c1 4320270 UNBNUHCIYLMXQH-UHFFFAOYSA-N 213.244 1.397 0 50 BDAA CC[C@H](Oc1cccc(OC)c1)C(=O)NC 20106530 KVDVTRVIVQXDHK-NSHDSACASA-N 223.272 1.599 0 50 BDAA CNC(=O)c1cccnc1N1CCC[C@@H](OC)C1 301392633 BXEYACHEIYUGLL-SNVBAGLBSA-N 249.314 1.056 0 50 BDAA CC(=O)Oc1nc2[nH]c(=O)sc2c(C)c1C 4710408 PANCSZMILMZGBK-UHFFFAOYSA-N 238.268 1.527 0 50 BDAA CN1C(=O)O[C@](C)(c2cccnc2)[C@@]1(C)O 4709145 IOBGKMYICPYDMD-GHMZBOCLSA-N 222.244 1.087 0 50 BDAA N=C(O)C(NC(=O)CC1=CCCCC1)C(=N)O 330660686 URJUNUAUCRTQNM-UHFFFAOYSA-N 239.275 1.432 0 50 BDAA CC[C@H]1COCCN1C(=O)[C@H](O)c1ccccc1 73735031 KJHLIDXBMIHFIW-QWHCGFSZSA-N 249.310 1.357 0 50 BDAA CCOC(=O)[C@@H]1CNc2ccc(F)cc2C1 217524450 VQBGVLAOLXZXQN-VIFPVBQESA-N 223.247 1.973 0 50 BDAA O=C(Cc1cccnc1)N1CCC(F)(F)C1 334339844 GUSYWJCFUIWING-UHFFFAOYSA-N 226.226 1.492 0 50 BDAA CC(C)c1cc(C[C@](C)(N)C(=O)O)ccc1O 71773412 VYGOZODJYPOFTR-ZDUSSCGKSA-N 237.299 1.860 0 50 BDAA CN(C)Cc1cc(CN2CCC=C(F)C2)no1 239637129 BJAABVFHXQXMDR-UHFFFAOYSA-N 239.294 1.795 0 50 BDAA Cc1cc(N(C)CC(=O)O)nc(C2CC2)n1 263381237 CPNXNTFTKYJZDX-UHFFFAOYSA-N 221.260 1.183 0 50 BDAA COC(=O)[C@@]12C=CC=C[C@@]1(C(=O)OC)CC=CC2 45027952 KCVUFBOZOGYJRC-KBPBESRZSA-N 248.278 1.781 0 50 BDAA c1ccc2[nH]c(CCCN[C@H]3CCOC3)nc2c1 88693796 OISGABZDXHPYKA-NSHDSACASA-N 245.326 1.874 0 50 BDAA C[C@H](C(=O)O)[C@@H](C)C(=O)NC[C@@H]1CCCCO1 235286124 NDWUMTUFIWLSOZ-UTLUCORTSA-N 243.303 1.029 0 50 BDAA CCOC(=O)c1cc2c([nH]c1=O)CC[C@H](C)C2 96194574 AXCSTHNOKOJBMT-QMMMGPOBSA-N 235.283 1.676 0 50 BDAA CN(C)c1nc2c(c(-c3cn[nH]c3)n1)CCCC2 426519187 FCJVUOCKFPMAQS-UHFFFAOYSA-N 243.314 1.812 0 50 BDAA COC(=O)c1csc([C@H]2CCCN2)c1 238419786 UMNMDIVLHKCFAJ-MRVPVSSYSA-N 211.286 1.959 0 50 BDAA COc1nccc(CC(=O)O)c1C(F)(F)F 380850052 XNTMHWAKICYQMM-UHFFFAOYSA-N 235.161 1.736 0 50 BDAA CC(C)(C)OC(=O)N1CC(C)(C)OC[C@@H]1CO 44137594 YOYWIKXSQOIMTP-VIFPVBQESA-N 245.319 1.393 0 50 BDAA in-vitro Cc1cc2c[nH]nc2cc1[C@@H]1NCC[C@@H](C)[C@@H]1N 757216226 ZDBPZWQXJQAQFU-ULOPGQLASA-N 244.342 1.869 0 50 BDAA C=CC(=O)N1CCc2[nH]nc(C(F)(F)F)c2C1 2325884344 XCQVEFYMRKFKAS-UHFFFAOYSA-N 245.204 1.499 0 50 BDAA CC(C)(C)OC(=O)N[C@]1(C)CC[C@@H](N)C1 215737567 IENWELREOWCTHU-LDYMZIIASA-N 214.309 1.781 0 50 BDAA CCN1CCCN(c2nc(C)ns2)[C@H](C)C1 408524140 QMSAMGYOBKPHLR-SECBINFHSA-N 240.376 1.767 0 50 BDAA CC[C@@H](NC(=O)/C=C(\C)C1CC1)C(=O)O 221725577 VRSXMRBHJRERQP-XCODYQFDSA-N 211.261 1.322 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@@](C)(CO)C1 95630130 OMMHAHKCMUUEOY-LLVKDONJSA-N 215.293 1.626 0 50 BDAA in-vitro CC(C)[C@@H]1C[C@@H](NC(=O)c2cncnc2)CCO1 273689158 HLZMFSMNRMREFO-RYUDHWBXSA-N 249.314 1.410 0 50 BDAA CCN(c1cccc(O)c1)S(=O)(=O)C1CC1 170089507 SUJPITSCPOXCSW-UHFFFAOYSA-N 241.312 1.711 0 50 BDAA COC(=O)CCNC(=O)OC(C)(C)C 38246965 GUYURTCMYDHGKH-UHFFFAOYSA-N 203.238 1.074 0 50 BDAA in-vitro C[C@H](NC(=O)OCC(F)(F)F)c1ncccn1 1775987648 STQOHTAYMRRJEK-LURJTMIESA-N 249.192 1.826 0 50 BDAA Cc1n[nH]cc1C(=O)N[C@@H]1CC[C@H](F)C1 335313722 RGRGJOKPCHQDRB-JGVFFNPUSA-N 211.240 1.339 0 50 BDAA COc1ccc(-c2n[nH]cc2CN)cc1 13483541 IYARYCHVTBTRFD-UHFFFAOYSA-N 203.245 1.544 0 50 BDAA in-vitro Cc1nsc(C)c1CN(C)C1CC(O)C1 568166616 OUPQSQAQLWMSST-UHFFFAOYSA-N 226.345 1.715 0 50 BDAA C=CC(=O)N1CCC[C@H]1c1noc(C)n1 848979779 ZZSXGDAQCUERSH-QMMMGPOBSA-N 207.233 1.228 0 50 BDAA CCc1nsc(N2CC[C@H](c3ncc[nH]3)C2)n1 585092695 JEEWVEJPWHWZHJ-QMMMGPOBSA-N 249.343 1.818 0 50 BDAA N=C(N)SCCCCSC(=N)N 12342736 PTMXPRBEWOQFQC-UHFFFAOYSA-N 206.340 1.020 0 50 BDAA Nc1cccc2ccc(N3CCOCC3)nc12 15856676 ZOVDADXPOQAUPI-UHFFFAOYSA-N 229.283 1.654 0 50 BDAA CCOC(=O)[C@@H]1[C@H]2Oc3ccc(O)cc3[C@H]21 150298917 NALCAYIRNHHHGC-DCAQKATOSA-N 220.224 1.430 0 50 BDAA COC(=O)c1cc(OC)cc(OC)c1C=O 57100 HLWARVBOEGPPGB-UHFFFAOYSA-N 224.212 1.303 0 50 BDAA in-vitro O=C(O)[C@H](O)c1ccc(Br)cc1 57130 BHZBRPQOYFDTAB-SSDOTTSWSA-N 231.045 1.567 0 50 BDAA in-vitro CCOC(=O)c1oc2ncccc2c1N 19726977 BBWDTHBRBASZIK-UHFFFAOYSA-N 206.201 1.587 0 50 BDAA in-vitro FCCN[C@H]1CCc2ccccc2OC1 308939750 PRKNGXGZPVMEFF-NSHDSACASA-N 209.264 1.939 0 50 BDAA c1ccc(N2CCCN([C@H]3CCOC3)CC2)cc1 336558926 AFRYREKFGHPYIR-HNNXBMFYSA-N 246.354 1.988 0 50 BDAA Cc1ccnc(NCCSc2nccn2C)n1 95392018 OZBJKYBGGOTOPT-UHFFFAOYSA-N 249.343 1.723 0 50 BDAA CCC(=O)Nc1nonc1-c1noc(CC)n1 4769935 WPDMMZJUKFZILQ-UHFFFAOYSA-N 237.219 1.031 0 50 BDAA C[C@H]1CCN(C(=O)c2n[nH]c3ccc(O)cc23)C1 2325805015 JMBAYGDMBFLSPL-QMMMGPOBSA-N 245.282 1.751 0 50 BDAA CC(=O)N1CCN(c2cccc(C)c2C)CC1 31672 BNHUOEREDUSUHP-UHFFFAOYSA-N 232.327 1.972 0 50 BDAA Cc1cccc(C(=O)N2CCOCC2)c1 64767 OFWPQEAIAAQOOJ-UHFFFAOYSA-N 205.257 1.467 0 50 BDAA Cc1ccc(C2=Nn3cnnc3SC2)cc1 6426653 JWAVMBPIHXYSQS-UHFFFAOYSA-N 230.296 1.945 0 50 BDAA COC1(CNc2nc(C)ns2)CCC1 227305694 PJMZHNWUISOPFU-UHFFFAOYSA-N 213.306 1.828 0 50 BDAA CC(C)(Nc1ccc(C(N)=O)c(F)c1)C(=O)O 113282266 XBQJUHYDJFUQBE-UHFFFAOYSA-N 240.234 1.200 0 50 BDAA NC(=O)Cc1ccc(Br)cc1F 114053008 ZHMJLHVIMRIFON-UHFFFAOYSA-N 232.052 1.616 0 50 BDAA CCOC(=O)Cn1sc2ccccc2c1=O 66136572 NYZUAPTYXJFGCP-UHFFFAOYSA-N 237.280 1.626 0 50 BDAA CCNCCc1nc2ccc(OC)cc2[nH]1 19089170 OINNSAWMDNQJFP-UHFFFAOYSA-N 219.288 1.724 0 50 BDAA Cc1nc(C)n(C[C@@H](C)c2nc(C3CC3)n[nH]2)n1 67771679 NRCHCCCCRIWUDW-SSDOTTSWSA-N 246.318 1.694 0 50 BDAA O=C(O)c1cc(Br)cn2ncnc12 307260528 SUBAUVTYKQBKDD-UHFFFAOYSA-N 242.032 1.190 0 50 BDAA CS[C@@H]1CCC[C@@H]1N(C)CCCO 229837174 XBHRSXQZFZPHGY-VHSXEESVSA-N 203.351 1.585 0 50 BDAA O=C(NC1=NCCS1)C1[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]12 153917175 SGPUHXRNWDVOLY-RBXMUDONSA-N 236.340 1.498 0 50 BDAA C[C@H]1CSC[C@@H]1NC(=O)N1CC(F)C1 335976918 UTLQQGJBEQWJAN-XPUUQOCRSA-N 218.297 1.101 0 50 BDAA C[C@H](F)CCNC(=O)N1CCO[C@@H](C)C1 336109242 LCUNIGNJPRNOFK-IUCAKERBSA-N 218.272 1.165 0 50 BDAA Cc1cc(C(=O)N(CC(=O)O)C2CC2)ccn1 235812167 QTCINLMHLDUZIV-UHFFFAOYSA-N 234.255 1.079 0 50 BDAA CC1(O)CC(C(=O)N2CCC[C@@H]2CF)C1 336294770 HRSLEMDCHLQSTN-INWMGODYSA-N 215.268 1.108 0 50 BDAA OCc1ccc(CN2CC[C@](O)(C3CC3)C2)cc1 368476092 YLKVRGKEKASNMG-OAHLLOKOSA-N 247.338 1.526 0 50 BDAA CNS(=O)(=O)N[C@@H]1CCC[C@H](C2CC2)C1 335093810 KGWYLPCYRTVHBG-VHSXEESVSA-N 232.349 1.009 0 50 BDAA CS(=O)(=O)Cc1cc(Cl)ccc1N 86549382 KMNMDANMGPDCKU-UHFFFAOYSA-N 219.693 1.467 0 50 BDAA CCn1ncc(-c2nc([C@@H]3CCOC3)no2)c1C 96130245 CDDDXCSZKZYOEK-SECBINFHSA-N 248.286 1.765 0 50 BDAA Cc1ccnc(CNC(=O)C[C@H]2CCOC2)c1 357370326 HNHJKAUGZXKENF-LLVKDONJSA-N 234.299 1.433 0 50 BDAA CCC[C@@H](CNC(=O)C1(COC)CC1)N(C)C 534585870 RIEXYWPEQCOLOU-NSHDSACASA-N 242.363 1.260 0 50 BDAA O=C(NCC(F)(F)F)Nc1ccnnc1 297470199 SIQVPXPGVSUOEB-UHFFFAOYSA-N 220.154 1.160 0 50 BDAA c1ccc(-c2cn(C[C@@H]3CCOC3)nn2)cc1 575606751 QWDLYZRWSJDLFW-NSHDSACASA-N 229.283 1.982 0 50 BDAA Nc1c[nH]c2ncc(Br)cc12 44831774 JMCVFWQJWKRMHW-UHFFFAOYSA-N 212.050 1.908 0 50 BDAA in-vitro C=CC(=O)NCCn1nc(C(F)(F)F)cc1C 1335287796 RIJSHISXBIDOMM-UHFFFAOYSA-N 247.220 1.513 0 50 BDAA Cc1ccc2n[nH]cc2c1[C@H]1CNC[C@H](N)C1 757213653 QMJLECHKIBNFFM-NXEZZACHSA-N 230.315 1.276 0 50 BDAA CC(C)(C)OC(=O)N1CCC[C@@](O)(CN)CC1 67425245 IXTYMZYBENRBEC-LBPRGKRZSA-N 244.335 1.097 0 50 BDAA in-vitro Cc1nc2ncc(Br)cn2n1 89064076 BMFLPKDEGSSKHU-UHFFFAOYSA-N 213.038 1.195 0 50 BDAA in-vitro C[C@H](C(=O)O)N(C)C(=O)c1cccnc1Cl 195541805 ZDPUYGWGPQYPGU-ZCFIWIBFSA-N 242.662 1.280 0 50 BDAA CCN1CCC[C@H]1CN1CCC(C(=O)O)CC1 1506411025 YTODNSNAKQBHBS-LBPRGKRZSA-N 240.347 1.267 0 50 BDAA O=C(NCc1[nH]nc2ncccc12)c1ccc[nH]1 1857686703 CSXVZHOMWOIIMP-UHFFFAOYSA-N 241.254 1.216 0 50 BDAA CCCn1ncnc1-c1cnc2c(c1)CCN2C 1875250480 DAEOMXXICPVTHU-UHFFFAOYSA-N 243.314 1.742 0 50 BDAA S=C(NCc1cccnc1)NC1CCCC1 468497 CNAIVUZFTZURFQ-UHFFFAOYSA-N 235.356 1.988 0 50 BDAA CC(C)c1c(C(=O)O)cnc2[nH][nH]c(=O)c12 211948084 GSVJNANCEWHKGX-UHFFFAOYSA-N 221.216 1.073 0 50 BDAA O=C(O)c1ccc(CN2CCSCC2)cc1 3684224 XCTGGLXVGSAEIA-UHFFFAOYSA-N 237.324 1.934 0 50 BDAA in-vitro Cc1ccc2c(=O)cc(C(=O)O)oc2c1 11567736 AMRJCTATLOBKQV-UHFFFAOYSA-N 204.181 1.800 0 50 BDAA in-vitro CC1(S(=O)(=O)N2CCC[C@H]2CF)CC1 336291606 SWPFDXHBTXCUKI-QMMMGPOBSA-N 221.297 1.303 0 50 BDAA C[C@H]1OCC[C@@H]1Nc1ccnc(N(C)C)n1 134572802 WJKNANZWNYKANT-BDAKNGLRSA-N 222.292 1.132 0 50 BDAA Nc1nonc1C(=O)OCc1ccccc1F 19093911 UGFSFYPYPCSAOA-UHFFFAOYSA-N 237.190 1.148 0 50 BDAA in-vitro O=C(O)c1ccc(C(=O)N2C[C@@H]3C[C@H]3C2)cc1 380397447 CCELYSRFRACBLC-QWRGUYRKSA-N 231.251 1.477 0 50 BDAA CCOC(=O)[C@]1(c2ccccc2)CCCNC1=O 5328317 YMBBAZTUKIDXBV-AWEZNQCLSA-N 247.294 1.398 0 50 BDAA CC(=O)Nc1ccc(N2CCOCC2)c(N)c1 12379592 RKMPUHMDPRKHKQ-UHFFFAOYSA-N 235.287 1.064 0 50 BDAA N[C@H](CC(=O)O)Cc1cc(F)c(F)cc1F 4242015 KEFQQJVYCWLKPL-LURJTMIESA-N 233.189 1.448 0 50 BDAA in-vitro Cc1ccc(OCCN2CCOCC2)cc1 19793982 BKXZNKKZLXRTMG-UHFFFAOYSA-N 221.300 1.706 0 50 BDAA CN(C)S(=O)(=O)Cc1ccccc1F 16579011 QDTABHCRUOYHBB-UHFFFAOYSA-N 217.265 1.217 0 50 BDAA OCc1nn(C2CC2)cc1Br 1848350344 FIMBDHXROPWTTO-UHFFFAOYSA-N 217.066 1.473 0 50 BDAA CC(C)(C)CCN1[C@H]2CCO[C@H]2C[C@@H]1C(=O)O 1875283500 USMMCRWGMMIFNY-AXFHLTTASA-N 241.331 1.739 0 50 BDAA C=CC(=O)Nc1ccc2c(c1)C(=O)N(C)C2 1776007030 JBFOPCSRQWOOQM-UHFFFAOYSA-N 216.240 1.397 0 50 BDAA C=CC(=O)N[C@H]1C[C@@]12CCOc1ccccc12 1776000335 ZLZVSUXEEHSWAW-GXTWGEPZSA-N 229.279 1.781 0 50 BDAA N=C(NC[C@H]1CCC12CCOCC2)NC1CC1 2325759912 YPYWUPFRKUMXQW-SNVBAGLBSA-N 237.347 1.470 0 50 BDAA N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 83317 QIVBCDIJIAJPQS-SECBINFHSA-N 204.229 1.122 0 50 BDAA endogenous,in-man COc1ccc(C(=S)N(C)C)cc1OC 246567 ILIUOAJYRLUFQV-UHFFFAOYSA-N 225.313 1.941 0 50 BDAA CCc1cc(=O)oc2cc(OCC(N)=O)ccc12 287916 JWJNLSLRGKYKLC-UHFFFAOYSA-N 247.250 1.220 0 50 BDAA O=C(Nc1cccnc1)[C@H]1CC=CC[C@H]1C(=O)O 317337 LXJRXEHUFVTCHA-WDEREUQCSA-N 246.266 1.687 0 50 BDAA CCOC(=O)c1ccccc1NC(=O)COC 363462 HSMMEMZHOUCNPB-UHFFFAOYSA-N 237.255 1.448 0 50 BDAA NC(=O)C1CCN(C(=S)c2ccccc2)CC1 574736 ULCPPVZRAXXJRX-UHFFFAOYSA-N 248.351 1.559 0 50 BDAA Cc1ccc(OCCN[C@@H](C)CO)c(C)c1 2839035 OBZWTZGVEZUHGO-LBPRGKRZSA-N 223.316 1.653 0 50 BDAA Cc1cccc(N[C@H]2SC(=O)NC2=O)c1 3865890 PUQNPNSSJGZZIS-VIFPVBQESA-N 222.269 1.716 0 50 BDAA O=C(O)c1cn2ccccc2c1C(=O)O 4085166 VLVJZHLGKGHWEZ-UHFFFAOYSA-N 205.169 1.336 0 50 BDAA Cc1csc(CNC(=O)c2ccc(=O)[nH]c2)n1 20820881 FHTPVSVFJROULY-UHFFFAOYSA-N 249.295 1.070 0 50 BDAA Cc1cccc(C(=O)N(C)CCC(=O)O)c1F 134067212 FOOFOJHUJFULSA-UHFFFAOYSA-N 239.246 1.681 0 50 BDAA Cc1ccncc1-n1cc(CCO)cn1 65403836 QYJSSPCAIWQLST-UHFFFAOYSA-N 203.245 1.111 0 50 BDAA Cc1cc(NC(=O)c2ccnn2C(F)F)no1 2776914 AMUNLHLQEFGVIE-UHFFFAOYSA-N 242.185 1.827 0 50 BDAA C[C@H]1C[C@H](C)CN(C(=O)CSCC(=O)O)C1 4916326 PBXZBMCZYSMVLN-IUCAKERBSA-N 245.344 1.309 0 50 BDAA biogenic CC[C@H](C(=O)O)C(=O)N(C)Cc1ccccc1 258828623 VTCMESJBOUQYSG-NSHDSACASA-N 235.283 1.756 0 50 BDAA CC(C)[C@H](O)C(=O)Nc1ccc(O)cc1F 336319270 BMMRMOQSZVQSSW-JTQLQIEISA-N 227.235 1.487 0 50 BDAA Cc1c(C(=O)N[C@@H]2CC[C@@H](F)C2)cnn1C 336440830 WUIIWQVKQCDVBV-RKDXNWHRSA-N 225.267 1.349 0 50 BDAA C[C@@H]1C[C@H]1c1ccc(CN2CC[C@H](C(N)=O)C2)o1 157155952 LIXVZCYTAONWGY-JFGNBEQYSA-N 248.326 1.710 0 50 BDAA OCC1(SCc2nc(O)n[nH]2)CCCCC1 333144529 ZLVZNAMUYNSSSU-UHFFFAOYSA-N 243.332 1.439 0 50 BDAA Cc1noc(C)c1CN1C[C@@H](F)C[C@H]1CO 334304541 GBMDDNJJEBEVHE-UWVGGRQHSA-N 228.267 1.196 0 50 BDAA C[C@H]1OCC[C@@H]1C(=O)N1CCC(CF)CC1 334531570 KGUITSWGECNAOU-KOLCDFICSA-N 229.295 1.620 0 50 BDAA Cc1[nH]ccc1C(=O)NC1CC(C)(F)C1 334850007 XVDFZFITKAKMLR-UHFFFAOYSA-N 210.252 1.944 0 50 BDAA C[C@H](N)[C@H](C)NC(=O)Nc1cncc(F)c1 335179674 XLKAMVQUUGBZAE-BQBZGAKWSA-N 226.255 1.078 0 50 BDAA O=C(O)CNC(=O)CCn1ccc2ccccc21 40309094 AMELWCZULCMKGL-UHFFFAOYSA-N 246.266 1.232 0 50 BDAA biogenic CCc1cc(NC(=O)c2cccc(N)c2)[nH]n1 228307572 OSSIOHWROWNGGA-UHFFFAOYSA-N 230.271 1.807 0 50 BDAA CNC(=O)c1cccc(-c2ccc(N)nc2)c1 85476790 TXSBKBNHWHZVLY-UHFFFAOYSA-N 227.267 1.690 0 50 BDAA C[C@H]1C[C@@H](C)CN([C@H](C)C(=O)NC2CC2)C1 229703111 QWNJCRWEAKARAU-OUAUKWLOSA-N 224.348 1.631 0 50 BDAA CCCn1c(=O)[nH]c2ccsc2c1=O 45949985 IXYHMQKOATXRBK-UHFFFAOYSA-N 210.258 1.161 0 50 BDAA CCC(CC)(NC(=O)C(C)C)C(=O)O 84847400 KXOYWCPMUDHRMG-UHFFFAOYSA-N 201.266 1.402 0 50 BDAA CCNc1nc(SC)nc(C)c1C=O 44126902 UAUAETOTXIXRDJ-UHFFFAOYSA-N 211.290 1.751 0 50 BDAA Cc1cc(CNC(=O)[C@@]2(C)CCCO2)cnc1C 426737362 HYNMGRMDUNHDLA-CQSZACIVSA-N 248.326 1.884 0 50 BDAA CC(C)(C)OC(=O)N[C@H]1[C@@H]2CNC[C@H]1C2 238856680 WULUIRLXYWAJQJ-AYMMMOKOSA-N 212.293 1.119 0 50 BDAA Nc1ccc(CC(=O)O)c(C(F)(F)F)n1 238585594 QTHVADDUNYVNAI-UHFFFAOYSA-N 220.150 1.310 0 50 BDAA CCOC(=O)Cn1nc(C(C)(C)C)cc1N 70824912 NKLKNVALGKYXRM-UHFFFAOYSA-N 225.292 1.326 0 50 BDAA in-vitro CC(C)(C)OC(=O)N[C@@H]1CC[C@]12CCNC2 95743187 WRSIZFQACIWVCA-BXKDBHETSA-N 226.320 1.653 0 50 BDAA in-vitro C[C@H]1C[C@H](N)CN(C(=O)OC(C)(C)C)C1 84237585 PLLHWQMECGKRCY-IUCAKERBSA-N 214.309 1.591 0 50 BDAA in-vitro CC(=O)c1ccccc1C(=O)N[C@H](CO)C(C)C 170069464 FROFPFGANVHTEO-CYBMUJFWSA-N 249.310 1.636 0 50 BDAA CNC1(CNc2cnc(Cl)cn2)CCC1 1776006907 ZJKZZMLYFDAHKJ-UHFFFAOYSA-N 226.711 1.684 0 50 BDAA O=C(Nc1ccncn1)N1CCC=C(F)C1 278987261 DRZJNEFXACXTSO-UHFFFAOYSA-N 222.223 1.568 0 50 BDAA C[C@H]1CC[C@@H](CSc2nnc(N)s2)O1 170607701 JTDRLCVAQCSGGH-WDSKDSINSA-N 231.346 1.780 0 50 BDAA C[C@@H](C(N)=O)[S@](=O)CC1CCCCC1 170979222 QAJSUUAIZXDZDZ-RMLUDKJBSA-N 217.334 1.189 0 50 BDAA COc1ccc(CN2C(=O)CN(C)C2=O)cc1 145532103 YHVXZSJADRCKGO-UHFFFAOYSA-N 234.255 1.089 0 50 BDAA CCc1cnc(N)nc1N(C)Cc1ccon1 1704308072 FSDQNXZBZQUOEI-UHFFFAOYSA-N 233.275 1.246 0 50 BDAA CCOC(=O)c1cc(Cl)nnc1O 39209012 WTBUDFWPROPPOW-UHFFFAOYSA-N 202.597 1.012 0 50 BDAA in-vitro C[C@@H]1NC(=O)N(CCc2ccccc2)C(=O)[C@@H]1C 1615548067 LFCLMUNIQIMFDG-MNOVXSKESA-N 246.310 1.806 0 50 BDAA C[C@]12C[C@H]1CN(C(=O)c1ccc3nn[nH]c3c1)C2 1772811495 UUJCLUOTQWAYMY-TVQRCGJNSA-N 242.282 1.440 0 50 BDAA CCN1CCN(C(=O)c2ccc(F)cc2)CC1 41063 KPMMLEFKDPBPIN-UHFFFAOYSA-N 236.290 1.603 0 50 BDAA C[C@@H]1CN(C(=O)[C@H]2COCCN2)c2ccccc21 237458162 OVSYXVYSIMMXNF-ZYHUDNBSSA-N 246.310 1.125 0 50 BDAA O=C(NCC1=CCCCC1)[C@H]1C[C@@H](O)C1 635986857 HCMKKQWEOGVHFZ-PHIMTYICSA-N 209.289 1.374 0 50 BDAA CC[C@@H](C)C12CN3CCN(CC(C)(C3)C1=O)C2 19361367 YWHVIIYCCSYIKL-LMWSTFAQSA-N 236.359 1.239 0 50 BDAA CSC1=NCC(=O)N1c1ccccc1 5721301 IQIVLBBPPDGSEO-UHFFFAOYSA-N 206.270 1.752 0 50 BDAA O=C(NC1CCC1)[C@H]1CCC(=O)N(C2CC2)C1 14977576 DASNQINMXQGJQO-VIFPVBQESA-N 236.315 1.056 0 50 BDAA CC1(C)OC[C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2O1 16605428 NKZDPBSWYPINNF-JQCXWYLXSA-N 230.260 1.014 0 50 BDAA NC[C@@H]1CCN(C(=O)OCc2ccccc2)C1 4204179 LVZARJOZJFAOQF-LBPRGKRZSA-N 234.299 1.604 0 50 BDAA in-vitro C=CC(=O)N1CC[C@](O)(c2ccc(C)cc2)C1 1776003357 KVCPDGKFLTUGQS-CQSZACIVSA-N 231.295 1.601 0 50 BDAA Cn1cc(CN(Cc2ncc[nH]2)C2CC2)cn1 67459711 BFCIEAKMAMACDS-UHFFFAOYSA-N 231.303 1.308 0 50 BDAA CC(C)[C@H](N)C(=O)N1CCOC2(CCCC2)C1 195554387 MYDXUVUGKDXZHM-NSHDSACASA-N 240.347 1.141 0 50 BDAA CCN(CC)C(=O)c1ccc(O)c(OC)c1 266 BQJODPIMMWWMFC-UHFFFAOYSA-N 223.272 1.883 0 50 BDAA biogenic,in-man O=C(NC1CCCCCC1)N1CCOCC1 30259 KUAQTBLFXCDWPF-UHFFFAOYSA-N 226.320 1.751 0 50 BDAA NC(=O)c1cccc(NC(=O)C(F)(F)F)c1 306052 ZGDYDGJXCOFGJU-UHFFFAOYSA-N 232.161 1.286 0 50 BDAA CON(C)C(=O)c1ccc(F)cc1F 2583944 UTSSEXHZQHZWED-UHFFFAOYSA-N 201.172 1.598 0 50 BDAA O=C(COc1ccccc1F)N1CCCC1 469027 PXUNIFWBWRYEKR-UHFFFAOYSA-N 223.247 1.827 0 50 BDAA CCOC(=O)C1(Br)CCC1 1721665 UTVNSHXHFRIXMM-UHFFFAOYSA-N 207.067 1.867 0 50 BDAA COCCCN(C)Cc1nc2ncccc2o1 225846846 KTDVXNZUSNUOSX-UHFFFAOYSA-N 235.287 1.691 0 50 BDAA C[C@H](NCc1ccn(C)n1)c1cccc(O)c1 112838057 XOFKUJNSPJUVHQ-JTQLQIEISA-N 231.299 1.977 0 50 BDAA CC(C)S(=O)(=O)[C@H]1C[C@H]2CC[C@H]1C2 100980931 WGYVIEAFDYJBIC-GUBZILKMSA-N 202.319 1.998 0 50 BDAA Cc1c(C(=O)c2ccccc2)cnc2ncnn12 67631227 JJIUTMKUESOQQA-UHFFFAOYSA-N 238.250 1.664 0 50 BDAA CC(C)(C)OC(=O)N1CCC[C@@H](F)[C@@H](O)C1 110916236 KFDVESWNQZBTDH-BDAKNGLRSA-N 233.283 1.716 0 50 BDAA O=S1(=O)CC[C@@H]2CCCC[C@H]2CN1 307064982 RXGHOQQAUZJPER-IUCAKERBSA-N 203.307 1.116 0 50 BDAA Cc1nn(-c2ccccc2)nc1C(=O)O 158827 GQYQHAGPALBYDO-UHFFFAOYSA-N 203.201 1.274 0 50 BDAA biogenic,in-vitro Cc1cc(C(=O)N[C@@H](C)[C@@H]2CCCO2)no1 1052186 BNCCAXKTQXOWFR-WPRPVWTQSA-N 224.260 1.280 0 50 BDAA O=C(O)CSCC(=O)NCc1ccccc1 2561437 WUAKOXVBJAJEPL-UHFFFAOYSA-N 239.296 1.121 0 50 BDAA OCc1ccc(OC2CCOCC2)nc1 12370585 UTEOAQJLPJOMJS-UHFFFAOYSA-N 209.245 1.132 0 50 BDAA in-vitro O=c1[nH]nc(Cl)cc1Br 35874545 YUPQAGSTMGZXNO-UHFFFAOYSA-N 209.430 1.186 0 50 BDAA in-vitro c1snnc1CN(C[C@H]1CCCN1)C1CC1 328652632 WNVCNRZZSAICBX-SECBINFHSA-N 238.360 1.255 0 50 BDAA O=C([C@H]1CCCOCC1)N1CC(OC(F)F)C1 335200357 VWYNUBUWRXYZEL-QMMMGPOBSA-N 249.257 1.253 0 50 BDAA CCO[C@@H](C)C(=O)Nc1ccnnc1C 330851504 LRIVIXXZQPUNIU-QMMMGPOBSA-N 209.249 1.149 0 50 BDAA Cc1ccc2c(c1)[C@H](C(=O)O)CC(=O)N2 34925580 JFIPUEDLUPIYIA-MRVPVSSYSA-N 205.213 1.505 0 50 BDAA N[C@H]1CCCCCC[C@@H]1C(=O)NC1CCC1 336518665 ZHIPKRUAHPGZMQ-RYUDHWBXSA-N 224.348 1.953 0 50 BDAA OC1(CCN2CCC[C@@H](c3ncc[nH]3)C2)CCC1 334023562 FMBYLCBQOKVTJE-GFCCVEGCSA-N 249.358 1.894 0 50 BDAA CC(C)N=c1cc(-c2cccnc2)nc(N)[nH]1 426508139 SSIVELCKNUHDLI-UHFFFAOYSA-N 229.287 1.363 0 50 BDAA O=C(O)[C@@H]1CN(C2CCOCC2)C[C@H]1C1CC1 91830078 JGPDTVBBMSXUDO-NWDGAFQWSA-N 239.315 1.208 0 50 BDAA O=C1NCCc2ccc(C(F)(F)F)cc21 95643127 PWZSJDNHPNHZMD-UHFFFAOYSA-N 215.174 1.991 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@@H](C(=O)O)[C@@H](F)C1 95616739 VAXFBQGBIHPZCF-SFYZADRCSA-N 247.266 1.666 0 50 BDAA C[C@@H](Oc1cccc(-c2cnn(C)c2)c1)C(N)=O 534658143 ZECNHTKROSFIHO-SECBINFHSA-N 245.282 1.340 0 50 BDAA CCCOCC(=O)N[C@H](C)c1ncc(C)[nH]1 534667458 XDIWGDKXVJBKOF-SECBINFHSA-N 225.292 1.322 0 50 BDAA NS(=O)(=O)c1cc(Cl)cc(Cl)c1F 263623178 FKBILRLXBXRIAE-UHFFFAOYSA-N 244.074 1.780 0 50 BDAA Cc1cc(C(=O)Nc2cnn(C(C)C)c2)nn1C 559646868 YASLVGBHBFAKGH-UHFFFAOYSA-N 247.302 1.758 0 50 BDAA Cc1cc(C)nc(N(C)CCCn2cccn2)n1 670444653 BRFCIKCZYTZNEZ-UHFFFAOYSA-N 245.330 1.816 0 50 BDAA C=CC(=O)NC1CCC(C)(N2CCC2)CC1 1335324373 NVQDGEJOHPLMEA-UHFFFAOYSA-N 222.332 1.696 0 50 BDAA CC[C@@H]1C[C@H]1NC(=O)N(C)CC1(O)CCCC1 408417880 TXFDVCHKIJJWKI-GHMZBOCLSA-N 240.347 1.731 0 50 BDAA C[C@@H](O)CN1CCC(OC[C@@H]2CCCO2)CC1 170091653 PKDCRMJGLIADQR-YPMHNXCESA-N 243.347 1.027 0 50 BDAA C[C@H]1OCCC[C@H]1C(=O)NC1CCC(O)CC1 190401820 NETSMWLCJJUJPI-HBIQZDMRSA-N 241.331 1.221 0 50 BDAA CCC[C@@H]1CCN([C@H]2CCN(C)C2=O)C1 257365168 UTBIAVQUCWIUAP-MNOVXSKESA-N 210.321 1.339 0 50 BDAA Cc1cc(=N[C@H](C)c2ncccn2)[nH]c(C)n1 1875272575 JXIULVUPRSWKCZ-SECBINFHSA-N 229.287 1.478 0 50 BDAA CCc1nc2ccccc2n1CC(=O)O 101275 AIOOJAWBQBWGRB-UHFFFAOYSA-N 204.229 1.683 0 50 BDAA in-vitro CC(C)Oc1ccc(-c2cc(=O)[nH]c(=O)[nH]2)cc1 288928 GDHADDHFZFNEAF-UHFFFAOYSA-N 246.266 1.517 0 50 BDAA Cc1cc(C(F)(F)F)nn1CCC(=O)O 2549552 IQEOMEFTMGDULB-UHFFFAOYSA-N 222.166 1.685 0 50 BDAA in-vitro N[C@H](CC(=O)O)c1ccc(F)cc1F 2582514 RXNSEGYWKJUNMR-MRVPVSSYSA-N 201.172 1.439 0 50 BDAA in-vitro CC(C)(C)C(=O)Nc1cc(C(=O)O)ccn1 2526492 LZNLPRWDHJXBEH-UHFFFAOYSA-N 222.244 1.764 0 50 BDAA in-vitro O=C(NCCO)c1cccc2ccccc12 6237982 PGUJGCSCVAACHH-UHFFFAOYSA-N 215.252 1.562 0 50 BDAA C[C@H]1OCCN(Cc2cccnc2)[C@@H]1C(=N)O 330534583 INNQBQWABHTMJQ-KOLCDFICSA-N 235.287 1.206 0 50 BDAA CS(=O)(=O)c1ccc(N)cc1Cl 15443285 VBEZMRJLMPYKBT-UHFFFAOYSA-N 205.666 1.326 0 50 BDAA in-vitro Cc1ccc2oc(N3C[C@@H]4[C@@H](CO)[C@@H]4C3)nc2c1 368048592 ZGUPMBYNZTURTE-URLYPYJESA-N 244.294 1.811 0 50 BDAA CCCCS(=O)(=O)N1CCC(C)CC1 5217434 WDKRMWAZTQTULV-UHFFFAOYSA-N 219.350 1.848 0 50 BDAA CC(C)[C@@H](NC(=O)Nc1ccccc1)C(=O)O 12382012 IIJAEFRNONKHQP-SNVBAGLBSA-N 236.271 1.917 0 50 BDAA O=C(O)[C@@H](c1ccsc1)N1CCOCC1 12954338 FXNFVONNFHQFES-SECBINFHSA-N 227.285 1.206 0 50 BDAA Cc1cc(-c2nn3c(C)nnc3s2)n[nH]1 13723843 INUVBKVVZPSODA-UHFFFAOYSA-N 220.261 1.193 0 50 BDAA COCC(=O)Nc1ccc(N)cc1Cl 8732384 HIHHVQJOCBFZIT-UHFFFAOYSA-N 214.652 1.507 0 50 BDAA in-vitro COC(=O)C(=O)c1c(C)[nH]c2ccccc12 4206480 YTOHHVFNEWVONJ-UHFFFAOYSA-N 217.224 1.832 0 50 BDAA in-vitro O=C(NOC1CCC1)[C@@H]1CCCCS1 812795236 ZEFBQJPQVUOBKW-VIFPVBQESA-N 215.318 1.872 0 50 BDAA CC[C@H](C)N(CC(=O)O)C(=O)[C@@H]1C[C@@H]1C1CC1 236909916 JZQOSDVSZQZXQY-JMJZKYOTSA-N 239.315 1.744 0 50 BDAA CC(=O)N1CCC2(CCOCC2)C12CC2 1875297885 HECQHGHGSADRTB-UHFFFAOYSA-N 209.289 1.568 0 50 BDAA CC[C@@H](C(=O)O)N1CCN(C)c2ccccc2C1 262341300 GEXNKSZCISREQX-LBPRGKRZSA-N 248.326 1.802 0 50 BDAA CCc1ccc(CN2CC[C@@](O)(CO)C2)s1 313637752 MLWYCNFTDWNRMT-LBPRGKRZSA-N 241.356 1.240 0 50 BDAA CN(Cc1cc[nH]n1)C[C@@H]1CCc2nccn2C1 681915102 SELLYHRVQQMRAA-NSHDSACASA-N 245.330 1.301 0 50 BDAA CC(=O)N(Cc1ccccc1)[C@H](C(=O)O)C1CC1 769674173 RBOWRYYWYKOQHL-ZDUSSCGKSA-N 247.294 1.898 0 50 BDAA O=C(OCCc1cnn[nH]1)[C@H]1C[C@H]1C1CCCC1 845475178 ACFDGMQHKQBOBF-RYUDHWBXSA-N 249.314 1.717 0 50 BDAA N=c1c(C(=O)N2CCCC2)c[nH]c2ccccc12 2325798062 KWBSOUOGNNXTSM-UHFFFAOYSA-N 241.294 1.883 0 50 BDAA Nc1nc(O)nc(Nc2ccccc2)c1N=O 4656195 AGHVPTXKJMPMOY-UHFFFAOYSA-N 231.215 1.906 0 50 BDAA COc1ccc(COC(C)=O)cc1OC(C)=O 393449 SRSODAZXLUDDDY-UHFFFAOYSA-N 238.239 1.684 0 50 BDAA Cn1nnc2cc(NC(=O)NC(C)(C)C)ccc21 470776 MPENFEBWLQZALM-UHFFFAOYSA-N 247.302 1.888 0 50 BDAA COc1ccc(CC(C(=O)O)C(=O)O)cc1 2505285 ZBBWIKBLGUCZOQ-UHFFFAOYSA-N 224.212 1.023 0 50 BDAA O=C(O)C1(C(=O)NCc2ccccc2)CC1 50289751 ZIPURTBBOFIUNR-UHFFFAOYSA-N 219.240 1.168 0 50 BDAA COc1cnn(C2CCCCC2)c(=O)c1O 8579897 CEWNFQFGMYZYOY-UHFFFAOYSA-N 224.260 1.463 0 50 BDAA C[C@H]1CN(Cc2ccccc2CN)C[C@@H](C)O1 21952922 OYLCGJSRLTUEOC-TXEJJXNPSA-N 234.343 1.755 0 50 BDAA O=C(O)c1cn(CC2CCCCC2)nn1 50213579 OBLCMHUEEANYHO-UHFFFAOYSA-N 209.249 1.557 0 50 BDAA COC(=O)c1cn2cc(Cl)ccc2n1 61714965 AVXWKRQPFKPVOW-UHFFFAOYSA-N 210.620 1.774 0 50 BDAA Cn1ccnc1-c1nccn1Cc1ccncc1 67723253 VWNWGFTXAVJNHD-UHFFFAOYSA-N 239.282 1.727 0 50 BDAA COc1ccc(-c2ccc(=O)[nH]n2)cc1 8578814 HEKMSRLHSLEVMF-UHFFFAOYSA-N 202.213 1.446 0 50 BDAA in-vitro c1ccc(CN2CC[C@H]3CC[C@@H](C2)N3)nc1 65375282 QLDHRYYHKIOASW-YPMHNXCESA-N 217.316 1.408 0 50 BDAA CC(=O)Oc1ccc(OC(C)=O)c(C)c1 403479 KUZVIVNLNXNLAQ-UHFFFAOYSA-N 208.213 1.846 0 50 BDAA biogenic,in-vitro CC(=O)Nc1nnc(Br)s1 1418476 XODMOHWEZASFFP-UHFFFAOYSA-N 222.067 1.259 0 50 BDAA O=c1[nH]c(S)ncc1CN1CCCCC1 5116934 HVNGXJJCRHNOQC-UHFFFAOYSA-N 225.317 1.045 0 50 BDAA CCN(C[C@@H](NC(C)=O)c1ccccc1)C(C)=O 125462802 CAPVGFAPJMSMGW-CQSZACIVSA-N 248.326 1.732 0 50 BDAA O=C(O)c1cn(Cc2cccc(F)c2)cn1 75147178 SXDSJKZTQQFPFL-UHFFFAOYSA-N 220.203 1.769 0 50 BDAA C[C@@]1(NC(=O)CCn2ccnn2)CC=CCC1 333729970 JQRIHYCWAJUZPZ-GFCCVEGCSA-N 234.303 1.283 0 50 BDAA O=C(c1cncc(F)c1)N1CCCCCO1 334838752 HCPVNUUXAZGVNH-UHFFFAOYSA-N 224.235 1.778 0 50 BDAA C[C@@H]1CCN(Cc2ccccc2)C[C@@H]1O 40710727 QRGQXVUZVXXWAG-YPMHNXCESA-N 205.301 1.889 0 50 BDAA CCN(CC)C(=O)c1ccc(C=O)cc1 41213612 OTGRTWQLBHAZFG-UHFFFAOYSA-N 205.257 1.981 0 50 BDAA Clc1nc2ncc(Br)nc2[nH]1 238567178 XFXYCKYBPJVKHW-UHFFFAOYSA-N 233.456 1.769 0 50 BDAA CC1(C)CN(S(C)(=O)=O)[C@H]1c1cccnc1 292735254 STRRXSWSJXOBAJ-JTQLQIEISA-N 240.328 1.424 0 50 BDAA c1cnc(CCc2nc([C@@H]3CCOC3)no2)cn1 96161443 PRKYWDAZAACKJB-SECBINFHSA-N 246.270 1.149 0 50 BDAA Cn1nc(Br)nc1C(F)(F)F 96904990 YVENSHIRMMCLRU-UHFFFAOYSA-N 229.987 1.596 0 50 BDAA CO[C@H]1CCN(CCC(=O)Nc2cccnc2)C1 244641280 GMSSZVJUMWJVSM-LBPRGKRZSA-N 249.314 1.131 0 50 BDAA O=S1(=O)C=C(NCC(F)(F)F)CCC1 606427564 BPLHQZSTSDQFIP-UHFFFAOYSA-N 229.223 1.188 0 50 BDAA CSc1nc(O)n2ncc(C(C)C)c2n1 261507835 MTGOAOABFUSGKF-UHFFFAOYSA-N 224.289 1.675 0 50 BDAA CCc1nc(CN(CC)Cc2ccncc2)n[nH]1 274577844 GVBIVIGYHOKDLX-UHFFFAOYSA-N 245.330 1.784 0 50 BDAA COC(=O)[C@H](C)C(=O)N(C)CCCC(C)C 2325773445 ALNTWERTQZSNMC-SNVBAGLBSA-N 229.320 1.690 0 50 BDAA Cc1ncc(-c2cnc(C(=O)O)nc2)s1 675069676 KTACFYFVGOIMKZ-UHFFFAOYSA-N 221.241 1.607 0 50 BDAA Nc1cn2c(Br)cccc2n1 96029080 LGEYLALWDKSHHR-UHFFFAOYSA-N 212.050 1.679 0 50 BDAA in-vitro COc1cc(Br)cc(C(N)=O)c1 85471829 BCLZHRBOXZTZIO-UHFFFAOYSA-N 230.061 1.557 0 50 BDAA in-vitro CCCn1cc(CNc2ccc(OC)nn2)cn1 170616105 MJFCBSFBLXVHII-UHFFFAOYSA-N 247.302 1.704 0 50 BDAA OC[C@H](O)CSCc1ccccc1F 86660770 SQTSJERHKLOLFU-VIFPVBQESA-N 216.277 1.412 0 50 BDAA O=C1C[C@H]2NCC[C@H]2N1C1Cc2ccccc2C1 1857684823 FZJGOZAJLNRWNY-ZIAGYGMSSA-N 242.322 1.117 0 50 BDAA Cn1nc2c(c1-c1ccccc1)CCNCC2 1800410883 CWFBWUPFGGGZNG-UHFFFAOYSA-N 227.311 1.775 0 50 BDAA NC(=O)CCn1ccnc1[C@H]1CC=CCC1 1875241022 LUOVCKSEVIVGKH-JTQLQIEISA-N 219.288 1.582 0 50 BDAA c1ccc(-c2nccn2CCn2ccnn2)cc1 1875251608 ZRMRDZNGRSILHK-UHFFFAOYSA-N 239.282 1.842 0 50 BDAA CCOC(=O)c1cnn(-c2ccc(C)cc2)c1N 87163 HYLAFESEWXPMFD-UHFFFAOYSA-N 245.282 1.940 0 50 BDAA in-vitro CNC(=O)c1c(N)sc2c1CCCC2 230538 GZPPSXCHBNAOKH-UHFFFAOYSA-N 210.302 1.569 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CC(C)(C)[C@@H]1C(=O)O 216635972 CZHREJZYTWIJKW-ZETCQYMHSA-N 229.276 1.717 0 50 BDAA in-vitro C=CC(=O)OCC1(CC)COCOC1 5819480 STGXUBIZGYMIRM-UHFFFAOYSA-N 200.234 1.116 0 50 BDAA in-vitro CSC[C@H](C)C(=O)N1CCC[C@@H]([C@H](C)N)C1 253393600 SJGDZAHHCYMHQE-GARJFASQSA-N 244.404 1.571 0 50 BDAA COC(=O)[C@H]1CCCCN1C(=O)OC(C)(C)C 34543086 PVMJFJDVCVNWQN-SECBINFHSA-N 243.303 1.949 0 50 BDAA in-vitro CN(C)C[C@H]1CCN(c2ncnc3cc[nH]c23)C1 1772806730 JOUWIFIDPCUJNK-SNVBAGLBSA-N 245.330 1.346 0 50 BDAA CC1(C)C[C@H]1C(=O)NCCc1ccco1 151633377 HGWXEFUOTVSRSM-JTQLQIEISA-N 207.273 1.984 0 50 BDAA COc1ccc(-c2cc(N)[nH]n2)c(C)c1 4234683 FAJLFZGVBHIAKM-UHFFFAOYSA-N 203.245 1.976 0 50 BDAA in-vitro CCOC(=O)c1sc2nccnc2c1N 149047 JLBXHMLWNKGFAV-UHFFFAOYSA-N 223.257 1.450 0 50 BDAA in-vitro COc1ccc([C@@H](CC(=O)O)C(=O)O)cc1 259631 SPOXAJHVFXSERN-SECBINFHSA-N 224.212 1.338 0 50 BDAA biogenic,in-vitro COc1ccc(Cl)cc1[C@H](N)C(=O)O 2582472 ZMYFDLMYGUNVQD-QMMMGPOBSA-N 215.636 1.433 0 50 BDAA in-vitro CC[C@@H](Sc1ccncc1CO)C(=O)O 910278434 LPMLVUNEPCMXGH-MRVPVSSYSA-N 227.285 1.529 0 50 BDAA C=CC(=O)N1CCC2(CC1)C[C@@]2(Cl)C(=O)O 1857786829 FEPGKVPDHJPYQL-LLVKDONJSA-N 243.690 1.247 0 50 BDAA CC(C)[C@H]1CN=C(N(C)C2CSC2)N1 1776003696 FAITVOAPFDJHGI-SECBINFHSA-N 213.350 1.017 0 50 BDAA C[C@H]1CN(CC[C@@H]2CCCCO2)S(=O)(=O)C1 335302775 OVNAHKDECFPGLU-QWRGUYRKSA-N 247.360 1.227 0 50 BDAA COC(=O)N1CCN(C[C@H]2C[C@H]2C2CC2)CC1 888096029 HQWDURVFTIHMEY-NEPJUHHUSA-N 238.331 1.417 0 50 BDAA Cc1ccc(C2=[N+]([O-])[C@H](C)N(O)C2(C)C)o1 449065 GKHDHVHQXIRLLS-QMMMGPOBSA-N 224.260 1.717 0 50 BDAA CCc1c(C)sc(NC(=O)OC)c1C(N)=O 476960 ZUUNJWYRTBKLHE-UHFFFAOYSA-N 242.300 1.896 0 50 BDAA O=C1CCc2ccc(NC(=O)C3CC3)cc2N1 1425337 YYQWWRQHWDKWGS-UHFFFAOYSA-N 230.267 1.920 0 50 BDAA CCN1CCn2c(nnc2-c2ccccc2)C1=O 2356162748 QRJVHEYMHXBCLK-UHFFFAOYSA-N 242.282 1.421 0 50 BDAA COCCO[C@H]1CCN(C(=O)OC(C)(C)C)C1 55045565 PQNQURMQHHTXCH-JTQLQIEISA-N 245.319 1.659 0 50 BDAA CCCCCCc1c(C)nc2nc(N)nn2c1O 12858303 HNGXJNYIBYEVPP-UHFFFAOYSA-N 249.318 1.843 0 50 BDAA N[C@H]1CCCN(Cc2cccc(O)c2)C1 20457117 MOFLDIVZDXWOLI-NSHDSACASA-N 206.289 1.315 0 50 BDAA O=C(C[C@@H](C(=O)O)n1cccn1)c1ccccc1 20154773 AOXNOEBTMWSEFS-NSHDSACASA-N 244.250 1.782 0 50 BDAA CC(C)Cn1ccnc1NCc1cnnn1C 280990014 LSRLDWQIBNNVPE-UHFFFAOYSA-N 234.307 1.280 0 50 BDAA O=C(O)[C@@H]1CC=CC[C@H]1C(=O)NCc1ccco1 168402 CKLUNBZKIOXZED-GHMZBOCLSA-N 249.266 1.563 0 50 BDAA Cc1ccnc(NC(=O)C2SCCS2)n1 253418677 IMVDTZKEUZTFQG-UHFFFAOYSA-N 241.341 1.530 0 50 BDAA CSCC(=O)N(C)CCc1c(C)n[nH]c1C 216360350 BWIPTULNXKZYRX-UHFFFAOYSA-N 241.360 1.390 0 50 BDAA CNCCc1noc(-c2ccc(C)cc2)n1 34928803 KPYWJZMQIRYZDS-UHFFFAOYSA-N 217.272 1.807 0 50 BDAA CCOc1cc(NCc2ncc(C)o2)ncn1 126032894 VPAWGJKMZBRLQK-UHFFFAOYSA-N 234.259 1.784 0 50 BDAA Nc1cnc(-c2ccc3c(c2)OCCO3)cn1 32503393 ALSNOYPPUHHNSF-UHFFFAOYSA-N 229.239 1.497 0 50 BDAA Cn1cc(C(=O)NC2CC(C)(F)C2)cn1 334869367 WEPLQXOPOIVUDE-UHFFFAOYSA-N 211.240 1.041 0 50 BDAA CC(C)CC(=O)N1CCCO[C@@H](CF)C1 335546666 ACWDNDXGBSGCOK-JTQLQIEISA-N 217.284 1.620 0 50 BDAA O=C(O)CC1(NCc2ccccc2)COC1 84418755 LEARFQZIRHLCMQ-UHFFFAOYSA-N 221.256 1.020 0 50 BDAA COC(=O)CC(=O)c1cc(F)ccc1OC 41246781 FGOBBRCAZWBYNX-UHFFFAOYSA-N 226.203 1.580 0 50 BDAA CN(C)c1ccc(-c2cnc3cccnn23)cn1 426707459 QWJMYLGTFGNGEQ-UHFFFAOYSA-N 239.282 1.857 0 50 BDAA CCCc1nnc(N2C[C@@H](C)[C@@](C)(O)C2)s1 91646070 PXUFPHJARGWWQY-KCJUWKMLSA-N 241.360 1.698 0 50 BDAA Nc1nc(N2CCCCC2)cc([C@H]2C[C@@H](N)C2)n1 244763868 OWWGHKGNSZJSMF-AOOOYVTPSA-N 247.346 1.254 0 50 BDAA CCn1ncc(C)c1NC(=O)Cc1cccnc1 618440364 YAWANVSVAWNYQZ-UHFFFAOYSA-N 244.298 1.788 0 50 BDAA CC1(C)Nc2cc(CC(=O)O)ccc2OC1=O 261508160 QDCBNVMPJFLKIE-UHFFFAOYSA-N 235.239 1.423 0 50 BDAA CCN(C)C1(CNC(=O)CCOC)CCCC1 534581169 TUPXGHBGQYQRLM-UHFFFAOYSA-N 242.363 1.404 0 50 BDAA CCOC(=O)[C@@H]1CC[C@@H](C(F)(F)F)OC1 953019114 MUBVZXCAMNOVRS-RQJHMYQMSA-N 226.194 1.907 0 50 BDAA COC(=O)c1cccc(CNCCSC)n1 380624370 BWRFMGTUXQNMLK-UHFFFAOYSA-N 240.328 1.321 0 50 BDAA CCC(=O)Nc1cc(CN)cc(C(=O)OC)c1 299770335 RYSGQCWYISMHJY-UHFFFAOYSA-N 236.271 1.280 0 50 BDAA CC[C@@H]1CCC(=O)C[C@H]1N1CCCC1=O 725363221 ZJVDIJVEWQICQV-MWLCHTKSSA-N 209.289 1.757 0 50 BDAA CCOC(CN(C)Cc1c[nH]nc1C)OCC 585136721 QLZDTUDRZVOVSX-UHFFFAOYSA-N 241.335 1.549 0 50 BDAA Cc1cc2c[nH]nc2cc1[C@H]1CNCC[C@H]1N 757214391 SEBDDRRLCRPNDR-VXGBXAGGSA-N 230.315 1.276 0 50 BDAA OCC1(CN[C@@H]2CCCOC2)CCCC1 168584995 FDFCAXZXMVPNCN-LLVKDONJSA-N 213.321 1.308 0 50 BDAA Cn1cc(-c2nnc3n2CCCCCC3)cn1 630951201 JOIRLCSZRVVSSE-UHFFFAOYSA-N 231.303 1.795 0 50 BDAA CC(C)[C@](F)(CNC(=O)OC(C)(C)C)C(=O)O 1772717137 ZLUAJTCQOBUPSO-LLVKDONJSA-N 249.282 1.960 0 50 BDAA C[Si](C)(C)CCOCn1ncnc1C=O 197048114 CGTKYMZMWCNCHE-UHFFFAOYSA-N 227.340 1.403 0 50 BDAA c1ccc(CN2CC34COCC3(COC4)C2)cc1 1776007098 PFGZYQLLHBWCDI-UHFFFAOYSA-N 245.322 1.535 0 50 BDAA Cc1nn(-c2ccccc2)c(O)c1C=O 100142516 CAABWYILLVOLJI-UHFFFAOYSA-N 202.213 1.699 0 50 BDAA in-vitro Cc1nc(C(=O)O)nn1-c1ccc(Cl)cc1 1401310 BVBOJSLEUHHRNY-UHFFFAOYSA-N 237.646 1.927 0 50 BDAA in-vitro O=C(O)c1ccc2ncc(Br)n2c1 4024821 VLYJTINXFYEGOO-UHFFFAOYSA-N 241.044 1.795 0 50 BDAA in-vitro CN1CCC[C@@H](C(=O)c2ccncc2)C1=O 6658269 CTTORJWIIBULRF-JTQLQIEISA-N 218.256 1.133 0 50 BDAA in-vitro Cc1nonc1CNC(=O)/C=C/c1ccccc1 735818952 PXSRDTPDJLMCHP-BQYQJAHWSA-N 243.266 1.708 0 50 BDAA Cc1c(N)cccc1N1C(=O)N[C@@H](C)C1=O 225411687 BDRCPJOXOHDPPY-ZETCQYMHSA-N 219.244 1.022 0 50 BDAA in-vitro C[C@H](CC(=O)O)C(=O)c1ccc(N)cc1 34590466 LTGZRJJFPDCBAO-SSDOTTSWSA-N 207.229 1.562 0 50 BDAA in-vitro CN(C)c1nc2nonc2nc1NC1CCC1 12057961 IHDQAARFDFKUFS-UHFFFAOYSA-N 234.263 1.043 0 50 BDAA Cc1cc(C)nc(CNC(=O)c2cnsc2)n1 1857703813 SOWZFLXUDAUOPX-UHFFFAOYSA-N 248.311 1.480 0 50 BDAA O=C(NOC1CCC1)[C@H]1CCCCS1 812795234 ZEFBQJPQVUOBKW-SECBINFHSA-N 215.318 1.872 0 50 BDAA C=CC(=O)N[C@H]1CCCC12CCOCC2 863970475 MMXALVBMBKNPNA-JTQLQIEISA-N 209.289 1.638 0 50 BDAA Cn1cccc1C(=O)N[C@H]1CCn2cncc21 857992012 RIHDLTQBLQBMSY-VIFPVBQESA-N 230.271 1.096 0 50 BDAA O=C(O)c1cc([C@@H](O)C(F)(F)F)ccn1 1857778293 VNMYOAQWDOFQNO-ZCFIWIBFSA-N 221.134 1.376 0 50 BDAA COc1ccc2[nH]nc(C(=O)NCC3CC3)c2c1 1875281676 POFWBBLRSFMMOL-UHFFFAOYSA-N 245.282 1.711 0 50 BDAA c1nc2cncc(NCC[C@@H]3C[C@H]3C3CC3)n2n1 895425835 LGHYZFIOEITUQJ-MNOVXSKESA-N 243.314 1.972 0 50 BDAA C/C=C/C(=O)NC[C@H]1Cc2ccccc2NC1=O 1775988775 HCBDDQNMTVQQBG-XGQHYKRYSA-N 244.294 1.490 0 50 BDAA C=CC(=O)NCc1nc2c([nH]1)CCCC2 1776004625 NDBMYXDDJVCFRF-UHFFFAOYSA-N 205.261 1.091 0 50 BDAA CN1CCCN(c2nnc(C(F)F)s2)CC1 362221516 VEPHVMMMWLUUAI-UHFFFAOYSA-N 248.302 1.618 0 50 BDAA O=C(N1CC[C@H](O)CC12CCC2)C(F)(F)F 851705856 WCVIXGQMFOIQNS-ZETCQYMHSA-N 237.221 1.455 0 50 BDAA CCN1C(=O)[C@@H](NC(C)=O)c2cc(F)ccc21 100165502 ZFISTLHOICYSBS-NSHDSACASA-N 236.246 1.369 0 50 BDAA O=C(Cc1ccccc1)NC[C@H]1CCCO1 101313 GLRRFYMIFNCWSD-GFCCVEGCSA-N 219.284 1.524 0 50 BDAA CCOC(=O)CSc1cc(C)nc(N)n1 129625 PZQODSJREVUUEZ-UHFFFAOYSA-N 227.289 1.022 0 50 BDAA NS(=O)(=O)c1ccc2ccc(O)cc2c1 202173 QYPVGIIMYGUYNU-UHFFFAOYSA-N 223.253 1.193 0 50 BDAA CCC[C@@H](NC(=O)c1ccccc1)C(=O)O 1568158 PZIVHOLHABBQKU-SNVBAGLBSA-N 221.256 1.670 0 50 BDAA O=C(O)c1c(O)c(F)c(F)c(F)c1F 2566356 WKYGDMSOKGXAAY-UHFFFAOYSA-N 210.082 1.647 0 50 BDAA OCCCNC(=S)Nc1ccc(F)cc1 2783887 TUQYODDLVIIKHY-UHFFFAOYSA-N 228.292 1.495 0 50 BDAA COc1ccccc1NC(=S)NCCCO 2840598 SXNYCDCNAVVVLT-UHFFFAOYSA-N 240.328 1.364 0 50 BDAA CCN(CC)C(=O)C(=O)NCc1ccc(C)cc1 2966022 KVAGGAQDERYYKP-UHFFFAOYSA-N 248.326 1.480 0 50 BDAA O=C(O)c1nc(N2CCCCC2)ncc1Cl 3200157 VHYXMJFAGUNZTA-UHFFFAOYSA-N 241.678 1.819 0 50 BDAA Cc1ccc(F)cc1N1C(=O)COCC1=O 4377745 MQBGVFGEJXDFOJ-UHFFFAOYSA-N 223.203 1.024 0 50 BDAA CCSc1nnnn1-c1cccnc1 4414412 XUZDSHHEMMPFLQ-UHFFFAOYSA-N 207.262 1.169 0 50 BDAA Cn1nccc1C(=O)NCc1ccccc1F 6741107 CTDHVJMQZHJIDJ-UHFFFAOYSA-N 233.246 1.489 0 50 BDAA CCS(=O)(=O)c1ccc(O)c(NC(C)=O)c1 9609123 RVZCBJYTEIAXPK-UHFFFAOYSA-N 243.284 1.144 0 50 BDAA Brc1cncc(N2CCNCC2)c1 26898972 ACYRDEABHZRABW-UHFFFAOYSA-N 242.120 1.254 0 50 BDAA CC(=O)Nc1cc(C)c(O)c(C(=O)O)c1 20136416 RTAMAPMJGXGVLT-UHFFFAOYSA-N 209.201 1.357 0 50 BDAA Cc1cc(-c2nc([C@@H]3CCOC[C@@H]3C)no2)n[nH]1 350612552 UFOKRLOPYGQBPA-IONNQARKSA-N 248.286 1.908 0 50 BDAA Cc1n[nH]cc1CN(C)C[C@H](O)c1ccccc1 20776248 VLGAIABUBWPJSA-AWEZNQCLSA-N 245.326 1.884 0 50 BDAA CCN(CCO)c1cc(Cl)nc(SC)n1 1395144 GJDIIHYQCOKNHP-UHFFFAOYSA-N 247.751 1.671 0 50 BDAA CSC(SC)=C1C(=O)OC(C)(C)OC1=O 2086856 OCIGQKNRHXFMQJ-UHFFFAOYSA-N 248.325 1.760 0 50 BDAA in-vitro O=C(Nc1ccon1)c1ccnn1C(F)F 2766753 UWWWASQAWHIQPI-UHFFFAOYSA-N 228.158 1.519 0 50 BDAA Cc1nc(N(C)Cc2cc[nH]n2)c2cc[nH]c2n1 433793137 QQBDMALDQIGFTC-UHFFFAOYSA-N 242.286 1.626 0 50 BDAA CC1(C)NC(=O)N(Cc2ccc(F)cc2)C1=O 4073065 SGWGCWDDLGZBFI-UHFFFAOYSA-N 236.246 1.656 0 50 BDAA COCCCCC(=O)N1C[C@@H](C)OC[C@@H]1C 121041512 KXNLNQWEUPKJCU-WDEREUQCSA-N 229.320 1.439 0 50 BDAA CC(C)N1CCN(C2CCC2)C[C@@H]1CCO 71405669 ZIVOOGUGHVGUFA-ZDUSSCGKSA-N 226.364 1.316 0 50 BDAA COC(=O)c1cn2c(c1C=O)CCCC2 219987874 PNQJSWVPZPGBSQ-UHFFFAOYSA-N 207.229 1.424 0 50 BDAA CCc1cc(N(C)CCCO)n2nccc2n1 72421709 BRXJUWNJZAEZAR-UHFFFAOYSA-N 234.303 1.110 0 50 BDAA COc1ccc(NC(=O)C(C)(C)F)cn1 131324196 QWCKIXPBNIMAIF-UHFFFAOYSA-N 212.224 1.777 0 50 BDAA CC1(C(=O)N2CC(O)(C3CC3)C2)C[C@H]2C[C@@H]2C1 335839109 UGCYVYIHWCRLSE-NXEZZACHSA-N 235.327 1.406 0 50 BDAA O=C1CCC(=O)N1Nc1cccc(Cl)n1 85389415 NXFRBRRCVOBQKB-UHFFFAOYSA-N 225.635 1.211 0 50 BDAA Cn1nccc1-c1ccc(N2CCCC2)nn1 426465288 QSQDZYIGHWBNJB-UHFFFAOYSA-N 229.287 1.477 0 50 BDAA COC(=O)c1ccccc1[C@H]1CCCN1 44135348 SZYXCHSJJHPQQX-LLVKDONJSA-N 205.257 1.898 0 50 BDAA Cc1nc[nH]c1CNC(=O)[C@@H]1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]21 426395424 SBFXWKBFMMZBAZ-NVRFYQKYSA-N 245.326 1.626 0 50 BDAA CNC(=O)N(C)C1CCC(F)(F)CC1 336175151 YKJQXSGPSQHATH-UHFFFAOYSA-N 206.236 1.836 0 50 BDAA CC[C@@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C 116934445 KUVPFTTYCKTIPS-RKDXNWHRSA-N 215.293 1.767 0 50 BDAA NC(=O)Cn1ccnc1[C@H]1CC=CCC1 1940195418 BHJFRBBMYGFCOF-VIFPVBQESA-N 205.261 1.192 0 50 BDAA CSC[C@@H]1CCCN(C(=O)c2cnc[nH]2)C1 294785976 ZQTRYZNMVKTWBL-SECBINFHSA-N 239.344 1.625 0 50 BDAA c1nc(-c2ccc(CN[C@H]3CCOC3)cc2)no1 670448988 HYDUIRJBOWCNAF-LBPRGKRZSA-N 245.282 1.615 0 50 BDAA C=CC(=O)NCCc1cccc(C(=O)N(C)C)c1 1336725057 PWFXCSJACZCFQG-UHFFFAOYSA-N 246.310 1.233 0 50 BDAA CN1CC[C@@H](OC(=O)c2ccccc2)C1 71773754 CRGMQKXGMWUBIG-LLVKDONJSA-N 205.257 1.548 0 50 BDAA in-vitro COC(=O)c1cc(-c2ccncc2)on1 83161744 KMCQBXBORMBOTP-UHFFFAOYSA-N 204.185 1.523 0 50 BDAA in-vitro COc1ccc2nc(Cl)nc(O)c2c1 85210584 RZBPTLOVZCUBRS-UHFFFAOYSA-N 210.620 1.997 0 50 BDAA in-vitro C[C@@H]1CC[C@H](Cn2nnc3ccccc3c2=O)O1 190613769 FFLVHLKATOWRBG-NXEZZACHSA-N 245.282 1.359 0 50 BDAA C=CC(=O)NC1(c2ccc(F)cn2)CC1 585086855 FAECOZQSCOSWLI-UHFFFAOYSA-N 206.220 1.512 0 50 BDAA COc1nc(C)nc(NCC[C@H](C)O)c1C 195567325 CESGZBXPUZCIBD-ZETCQYMHSA-N 225.292 1.285 0 50 BDAA O=C(CC1=CCCC1)N[C@H]1CCCCNC1=O 1857686800 IJYNOMOBCZQTRW-NSHDSACASA-N 236.315 1.272 0 50 BDAA CN(CCn1ccnc1)C(=O)c1cnsc1 1857688115 UPEIQNUCPWHAKW-UHFFFAOYSA-N 236.300 1.112 0 50 BDAA Cc1nn(CC(=O)O)cc1Br 215752 KJRXQTJYEXJDQW-UHFFFAOYSA-N 219.038 1.039 0 50 BDAA in-vitro N[C@@H](C(=O)O)c1ccccc1C(F)(F)F 4204149 WSMXFJGWNKBPHC-SSDOTTSWSA-N 219.162 1.790 0 50 BDAA biogenic,in-vitro Cn1c(-c2nonc2N)nc2ccc(Cl)cc21 125335126 BTSITTOMDYIAGE-UHFFFAOYSA-N 249.661 1.859 0 50 BDAA CCOC(=O)CCN1C[C@H](C)O[C@@H](C)C1 19899069 PQHKGZQMAHHJTD-UWVGGRQHSA-N 215.293 1.049 0 50 BDAA in-vitro COc1ccc([C@H]2CCN(CCC(=O)O)C2)cc1 237277654 NHNYERAIPVSLEZ-LBPRGKRZSA-N 249.310 1.959 0 50 BDAA Nc1nccn2c(Br)cnc12 27072902 UEMWYLCBYMXRRI-UHFFFAOYSA-N 213.038 1.074 0 50 BDAA in-vitro CCc1ccc(C(=O)NCCOC)cc1 12987396 LKXVXARTXGQTOJ-UHFFFAOYSA-N 207.273 1.625 0 50 BDAA COc1ccccc1NC(=O)CN(C)C 5063419 AWRKUJLMGALINK-UHFFFAOYSA-N 208.261 1.195 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@H]2CN[C@@H]2C1 12506736 VGJOEEIXDPWTAZ-DTWKUNHWSA-N 212.293 1.215 0 50 BDAA O=C(N[C@@H]1CCCNC1)c1ccccc1 19263729 ZFLKDMGBVZHBAC-LLVKDONJSA-N 204.273 1.168 0 50 BDAA COC(=O)[C@]1(C)CCN1Cc1ccccc1 168652735 QGWMCHHETIEPNT-ZDUSSCGKSA-N 219.284 1.824 0 50 BDAA in-vitro Nc1cc(C(F)(F)F)ccc1C(=O)O 288832 NQTLZJODEOHALT-UHFFFAOYSA-N 205.135 1.986 0 50 BDAA in-vitro CCOC(=O)c1c(N)oc(C)c1C(C)=O 1796962 DCRWMYACLRWEAX-UHFFFAOYSA-N 211.217 1.550 0 50 BDAA in-vitro Cc1nccc(N2CCC[C@@H](c3ncc[nH]3)C2)n1 266435707 UZMZBMOMOJHQRV-LLVKDONJSA-N 243.314 1.892 0 50 BDAA Cc1cc(C)c(Cc2noc(C(N)=O)n2)c(C)c1 903976382 HQMNCQPZKVUDPJ-UHFFFAOYSA-N 245.282 1.685 0 50 BDAA C[C@@H](Oc1ccccc1)C(=O)NC1CC1 12380574 DZQXTJQLKKATQN-SECBINFHSA-N 205.257 1.733 0 50 BDAA O=C(O)C[C@H]1Cn2nc3ccccc3c2NC1=O 1857779786 KJOPWWLOPCFSDJ-ZETCQYMHSA-N 245.238 1.079 0 50 BDAA CC(C)(C)[C@@H](C(=O)O)[C@@H](O)C(F)(F)F 1857783947 UGEJQFOBNSGPCS-RFZPGFLSSA-N 214.183 1.657 0 50 BDAA C=CC(=O)N[C@@H]1Cc2ccccc2C1=O 1775997988 XSQALFMRPXODKM-SNVBAGLBSA-N 201.225 1.096 0 50 BDAA C=CC(=O)NC[C@@H]1CC[C@@]2(CCCOC2)O1 1775997815 RSMZYSIMSSHBKM-CMPLNLGQSA-N 225.288 1.017 0 50 BDAA CC(C)[C@@H]1CN=C(N(C)C2CSC2)N1 1776003697 FAITVOAPFDJHGI-VIFPVBQESA-N 213.350 1.017 0 50 BDAA C=CC(=O)N1CCCC[C@@H]([C@@H]2CCOC2)C1 899226234 NTXSEQYITOGWLJ-VXGBXAGGSA-N 223.316 1.838 0 50 BDAA C[C@@H]1NC(=O)CC[C@@H]1Nc1ccnc(C2CC2)n1 281657104 OFHSHAMJJTZNIZ-WPRPVWTQSA-N 246.314 1.433 0 50 BDAA C[C@H](CN(C)Cc1ccccn1)N1CCOCC1 65371164 VLPVOSUGLKLIMK-CYBMUJFWSA-N 249.358 1.234 0 50 BDAA COC1(C(=O)NC[C@@H]2CCC[C@@H](O)C2)CCC1 408172320 VGESHPHGVIOXOV-GHMZBOCLSA-N 241.331 1.223 0 50 BDAA C[C@@H](O)CN(Cc1ccc(C(=O)O)cc1)C1CC1 655936954 QYIVPKFBJAQYTC-SNVBAGLBSA-N 249.310 1.730 0 50 BDAA COCCc1nnc2n1Cc1ccccc1CC2 2100547535 JZSMAOBCNOXXLQ-UHFFFAOYSA-N 243.310 1.614 0 50 BDAA Cc1cccc(Nc2ncnc(N)n2)c1C 89469 IEISGTUKTKBXKT-UHFFFAOYSA-N 215.260 1.814 0 50 BDAA COc1cnn(C(C)(C)C)c(=O)c1Cl 300379 VZYTYTZDOYRSMN-UHFFFAOYSA-N 216.668 1.660 0 50 BDAA NC(=S)Cn1cnc(Cl)c1Cl 2159647 LDYDMLUTTJALOR-UHFFFAOYSA-N 210.089 1.476 0 50 BDAA in-vitro CNc1nnc(-c2cc(C)n(C)n2)s1 2739348 URASXKZVJGXMDG-UHFFFAOYSA-N 209.278 1.289 0 50 BDAA CCCN1CCN(CC=C(C)C)[C@H](CCO)C1 22909937 NJZUEKCWMPOTRE-CQSZACIVSA-N 240.391 1.731 0 50 BDAA CN(C)[C@@H]1C[C@@H](C(=O)O)N(CC(C)(C)C)C1 65398094 ILRLSXPJXNXTSD-ZJUUUORDSA-N 228.336 1.122 0 50 BDAA COc1ccc(-c2[nH]nc3c2CNCC3)cc1 20221839 XFKPNJSCAUNBJN-UHFFFAOYSA-N 229.283 1.731 0 50 BDAA Cc1noc([C@H](C)N2C[C@H](C)O[C@@H](C)C2)n1 229088891 OYDSBAXHMHLHHK-CIUDSAMLSA-N 225.292 1.548 0 50 BDAA CN(C)c1ccccc1-c1cncc(C(N)=O)c1 32517898 DDDVKIVBEIIZGP-UHFFFAOYSA-N 241.294 1.914 0 50 BDAA CC(=O)c1ccc(N2CCN(C)CC2)s1 1393575 BLQHZDIATBOGFY-UHFFFAOYSA-N 224.329 1.703 0 50 BDAA in-vitro OCCc1ccccc1I 34195301 WUQBSMKQSLCUFC-UHFFFAOYSA-N 248.063 1.826 0 50 BDAA C/C(=C\C(=O)NC1CCCCC1)C(=O)O 4652055 OCXPSYJTNZLQRY-BQYQJAHWSA-N 211.261 1.466 0 50 BDAA Cc1nc(CC(=O)N(C)C[C@@H](C)O)c(C)s1 122031319 ZRWUWORNAXBWLB-SSDOTTSWSA-N 242.344 1.142 0 50 BDAA CNc1nc(-c2ccc(CO)cc2)ncc1F 32537235 QXDKDJNTNAFXTN-UHFFFAOYSA-N 233.246 1.817 0 50 BDAA O=C1Oc2ccccc2CN1C1CCNCC1 39376449 BXTYEAQNGBPZTC-UHFFFAOYSA-N 232.283 1.753 0 50 BDAA CCC1(CC)[C@@H](N(C)C(=O)[C@@H](C)N)C[C@H]1OC 157548706 PTQYFNJOKSJNHQ-OUAUKWLOSA-N 242.363 1.386 0 50 BDAA CC(C)c1ccoc1C(=O)N(C)Cc1nnc[nH]1 284419269 SCNBPVTUVIWCSY-UHFFFAOYSA-N 248.286 1.793 0 50 BDAA O=C1[C@@H]2[C@H]3CC[C@@H](O3)[C@@H]2C(=O)N1c1ccccc1 137836312 PHRHVYRRQVLATP-KKOKHZNYSA-N 243.262 1.353 0 50 BDAA CNS(=O)(=O)c1cc(C)ccc1Cl 148474647 KDLMYOXDLZSIPI-UHFFFAOYSA-N 219.693 1.557 0 50 BDAA Cc1cnc(CN(C)Cc2cc[nH]n2)cn1 336698127 IBXOCYWRWCDADI-UHFFFAOYSA-N 217.276 1.140 0 50 BDAA Cc1cc(-c2ccc(N(C)CCO)nn2)ccn1 534668576 QDQHNRJRCPDVNR-UHFFFAOYSA-N 244.298 1.276 0 50 BDAA COCC1(CNC(=O)c2cnc(C)cn2)CCC1 282534349 CWCOSBHTBMMVMN-UHFFFAOYSA-N 249.314 1.332 0 50 BDAA Cc1cc(CN(C)C[C@H]2CCC(=O)O2)ccn1 823714965 CSBFXZVCAHTYEX-GFCCVEGCSA-N 234.299 1.527 0 50 BDAA CC(C)(C)OC(=O)N1CCC(C)(C(N)=O)CC1 42684223 SOVXDRHZKKDYSX-UHFFFAOYSA-N 242.319 1.509 0 50 BDAA in-vitro c1onc2c1CN([C@@H]1CCSC1)CC2 670473067 QEUXEKXGJKTJFH-SECBINFHSA-N 210.302 1.538 0 50 BDAA O[C@]12CCCC[C@H]1CN(CCc1ncc[nH]1)CC2 670439888 MJQRVKIRNKZNNS-JSGCOSHPSA-N 249.358 1.579 0 50 BDAA CSCC(=O)N(C)C[C@@H]1CCN(C)C1(C)C 670468773 KURGMHQUUUFXKL-JTQLQIEISA-N 244.404 1.538 0 50 BDAA CC1(C)CC([C@@H](F)C(=O)O)CC(C)(C)N1 685951355 IJCDGDSMMWGPRX-MRVPVSSYSA-N 217.284 1.966 0 50 BDAA COC(=O)c1cc(Cl)c(C)[nH]c1=O 95803915 ROJAQOFVCKISEV-UHFFFAOYSA-N 201.609 1.123 0 50 BDAA in-vitro Cc1ccnc(NCC(=O)NC2CCCCC2)n1 301291043 UKHSQPLZLZMXPO-UHFFFAOYSA-N 248.330 1.646 0 50 BDAA CCCC(=O)N[C@]1(C)CCN(C(=O)CCC)C1 408517798 UNRAPOFBMCELAX-CYBMUJFWSA-N 240.347 1.694 0 50 BDAA C=CC(=O)N1CCc2nc(CC)ncc2C1 1616042057 ATBTZTRHHLYHBQ-UHFFFAOYSA-N 217.272 1.110 0 50 BDAA CNC(=O)NC1CCN(CC2(Cl)CC2)CC1 1875275636 LEFKPCKOXZGXEU-UHFFFAOYSA-N 245.754 1.151 0 50 BDAA Cc1ccc(-c2nc(SCC(=O)O)n[nH]2)cc1 873891 VIDPPAQOCSVKGA-UHFFFAOYSA-N 249.295 1.957 0 50 BDAA in-vitro CCOC(=O)CNC(=O)c1cc(C)oc1C 2872772 PPJMZQDBAGRTBD-UHFFFAOYSA-N 225.244 1.189 0 50 BDAA C[C@H](Oc1cccc(Br)c1)C(N)=O 5867655 VKSQANBMBJUCNQ-LURJTMIESA-N 244.088 1.702 0 50 BDAA in-vitro C[C@@](O)(CC(=O)C(F)(F)F)C(F)(F)F 8698347 MLQZVJWKNRVVMC-SCSAIBSYSA-N 224.100 1.821 0 50 BDAA in-vitro N[C@@H]1CCC[C@H](C(=O)N2CCc3ccncc32)C1 335004423 BYTQTIVDQWOKFE-NWDGAFQWSA-N 245.326 1.488 0 50 BDAA N[C@H]1CCCCN(Cc2ccccc2)C1=O 12650493 WUBFFASJCUPUCX-LBPRGKRZSA-N 218.300 1.526 0 50 BDAA in-vitro CCNS(=O)(=O)Cc1cccc(C)c1 16576979 IDPDLNABAOPNLJ-UHFFFAOYSA-N 213.302 1.434 0 50 BDAA Cc1ccc(C)c(OCCN2CCNCC2)c1 19728616 KQKAYMBUZTZGOA-UHFFFAOYSA-N 234.343 1.587 0 50 BDAA Cc1ccc(N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)nn1 247876360 AFGXOISOHMLUOH-MNOVXSKESA-N 247.298 1.332 0 50 BDAA COc1ccc(C[C@@](C)(N)C(=O)O)cc1 22058146 GSEIHXWCWAMTTH-LLVKDONJSA-N 209.245 1.040 0 50 BDAA in-vitro C=CC(=O)N[C@H]1CCC[C@H](N2CCCC2=O)C1 1875366657 LCUIXSOXZVDKFS-QWRGUYRKSA-N 236.315 1.222 0 50 BDAA Fc1ccccc1OCCCN1CCOCC1 19607499 ZKMFTDFVDFOUAR-UHFFFAOYSA-N 239.290 1.927 0 50 BDAA C=CC(=O)N[C@H]1CCC[C@@H](C(=O)O)CC1 1776006441 VYLZXYSDYPOSBL-BDAKNGLRSA-N 211.261 1.322 0 50 BDAA Cc1csc(CN[C@@H]2CN3CCC2CC3)n1 38090900 ZKSZARCHPLNTJO-LLVKDONJSA-N 237.372 1.635 0 50 BDAA Cc1nnc(CN2CCC(F)(F)C2)s1 334199264 MLTHQFDXJCZEPQ-UHFFFAOYSA-N 219.260 1.688 0 50 BDAA C[C@H]1[C@H](C)CCC[C@H]1NC(=O)Cn1cncn1 640952864 GEOCMOYINXASEF-OUAUKWLOSA-N 236.319 1.219 0 50 BDAA Cc1cc(-c2nnc3n2CCSCC3)on1 2100545355 QPYZNIOQXIVVAS-UHFFFAOYSA-N 236.300 1.531 0 50 BDAA O=C(NC1CC1)c1csc(-c2cn[nH]c2)n1 2325804868 YUQGTRMQZFXYMH-UHFFFAOYSA-N 234.284 1.425 0 50 BDAA Nc1ncnc2c1cnn2-c1ccccc1 85330 KKDPIZPUTYIBFX-UHFFFAOYSA-N 211.228 1.398 0 50 BDAA in-vitro Cc1ccc(S(=O)(=O)n2ccnc2)cc1C 297274 QBPAQGDVICOHMX-UHFFFAOYSA-N 236.296 1.737 0 50 BDAA O=C(Nc1nc2ccccc2[nH]1)[C@@H]1CCCO1 433855 BDVDXSBDBPVXCS-JTQLQIEISA-N 231.255 1.680 0 50 BDAA CCOc1ccc(CN2CCC(=O)NC2=O)cc1 455952 AXXKQDRYWZMKRL-UHFFFAOYSA-N 248.282 1.527 0 50 BDAA O=c1c2ccccc2nnn1Cc1ccncc1 4054702 ZSAXRACSUITJPE-UHFFFAOYSA-N 238.250 1.235 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@H]2C[C@@]2(CN)C1 103539479 INOKOAOSLHGWOK-GZMMTYOYSA-N 212.293 1.202 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@@H]2C[C@]2(O)C1 306694364 UTIYDNAIHWABOU-KCJUWKMLSA-N 213.277 1.378 0 50 BDAA C[C@H](O)CNc1ccc(C(F)(F)F)cn1 20512800 LYSNLUBEQDZKHC-LURJTMIESA-N 220.194 1.893 0 50 BDAA Cc1c[nH]c(C(=O)NCCc2c(C)n[nH]c2C)n1 217940321 IARCHNZTQDUELW-UHFFFAOYSA-N 247.302 1.031 0 50 BDAA Cc1ccccc1[C@H]1C[C@@H]1C(=O)NCCC(=O)O 237678931 TZLIGMOMYQKHHF-NEPJUHHUSA-N 247.294 1.689 0 50 BDAA Cc1cc(N2C[C@@H](C)[C@@](C)(O)C2)cc(C)n1 91289178 GTJMGGMAKHZMPX-RNCFNFMXSA-N 220.316 1.906 0 50 BDAA CCOC[C@@H]1CCCN1Cc1ccn(CC)n1 240971704 UBLKFRXYJIQZGM-ZDUSSCGKSA-N 237.347 1.904 0 50 BDAA COc1ccc(OC(F)(F)F)cc1CC(N)=O 1250081379 ZKZILHSDZWFCCY-UHFFFAOYSA-N 249.188 1.622 0 50 BDAA O=C(O)c1ccnc(F)c1OC(F)F 263625229 XWULXAYPWIPHPK-UHFFFAOYSA-N 207.107 1.520 0 50 BDAA O=C(O)c1ncc(-c2ccc(CO)cc2)cn1 675069396 GTLDJFUUTRYORN-UHFFFAOYSA-N 230.223 1.334 0 50 BDAA C=CC(=O)Nc1ccc(-c2ncn(C)n2)cc1 1336721934 GTQZUWUMGCVTOU-UHFFFAOYSA-N 228.255 1.607 0 50 BDAA CC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1CN 95742941 MHRFRDWLNRHXMY-ZETCQYMHSA-N 236.262 1.590 0 50 BDAA in-vitro CCc1nnc(SC[C@H]2CCN(C)C2)[nH]1 191053758 XOXLFHVFPJPWKK-QMMMGPOBSA-N 226.349 1.411 0 50 BDAA CC[C@@]1(O)CCCN(S(=O)(=O)CC(C)C)C1 710591442 QGDYGQQAPJRFIA-LLVKDONJSA-N 249.376 1.209 0 50 BDAA CC[C@@H](C)OCC(=O)Nc1nccc(C)n1 194654509 UEABYDYTIXNFDL-SECBINFHSA-N 223.276 1.539 0 50 BDAA O[C@H](CNC1CCC=CCC1)Cn1cccn1 718053004 NSHQMSMKCXFBRK-CYBMUJFWSA-N 235.331 1.332 0 50 BDAA C[C@@H](C(=O)N[C@@H](CO)C(F)(F)F)C1CC1 1616000668 OAHUQNPUHSIQOT-VDTYLAMSSA-N 225.210 1.072 0 50 BDAA CCS(=O)(=O)NCCc1cccc(Cl)c1 476571 VGNQWYUSJFGOAQ-UHFFFAOYSA-N 247.747 1.822 0 50 BDAA Cc1ccc(N2C[C@@H]3C[C@@H]4COC[C@@H]4[C@@H]3C2)nn1 1857740532 RPUJPGKIXWAKEE-LOWDOPEQSA-N 245.326 1.504 0 50 BDAA CNC(=S)Nc1cc(C)ccc1OC 610442 HMHCUZXRGFAAFT-UHFFFAOYSA-N 210.302 1.920 0 50 BDAA C[C@@H]1C[C@@H]1C(=O)N[C@@H](C(=O)O)c1cccs1 227616578 WMMCVDNOTYALLG-BKPPORCPSA-N 239.296 1.646 0 50 BDAA Cc1cccc(NC(=O)N(CCO)C2CC2)n1 123203913 SVZAIAULRUAVRA-UHFFFAOYSA-N 235.287 1.379 0 50 BDAA O=C(NC1CCC1)c1ccc(CO)c(F)c1 334702635 NNSYGHXFDNPGMX-UHFFFAOYSA-N 223.247 1.600 0 50 BDAA O=C(NC[C@@H](O)c1cccnc1)c1ccoc1 772501958 KBULSMYKGLHRGK-LLVKDONJSA-N 232.239 1.138 0 50 BDAA CC(=O)N1C(=S)SC[C@H]1C(C)C 34451175 CYDMQPSVCPSMSG-ZETCQYMHSA-N 203.332 1.891 0 50 BDAA in-vitro Cc1nnc(=O)[nH]c1N1CCc2ccccc2C1 18158834 KFAKJOPHFMOUDO-UHFFFAOYSA-N 242.282 1.036 0 50 BDAA COC(=O)Nc1ccc(C(=O)O)c(F)c1 169151052 QOLRTRFNOBBAPE-UHFFFAOYSA-N 213.164 1.702 0 50 BDAA CC(C)[C@H]1CC[C@H](C)C[C@@H]1OB(O)O 169747110 GNMGRDDGGNNGPH-AEJSXWLSSA-N 200.087 1.433 0 50 BDAA C=CCc1ccc(O[C@H](O)C(=O)O)c(OC)c1 206704925 DRHIUSRLMQNMCS-LBPRGKRZSA-N 238.239 1.206 0 50 BDAA c1ccc(N2CCN([C@H]3CCCNC3)CC2)cc1 35835460 GYOZHHAQYIBVKK-HNNXBMFYSA-N 245.370 1.561 0 50 BDAA in-vitro Cc1nc(Cn2ccnc2C2CCOCC2)no1 1875242883 GQAFTFVJKONHFP-UHFFFAOYSA-N 248.286 1.517 0 50 BDAA COc1ccccc1N1C[C@H](C(=O)O)CC1=O 194138 BQQBMILQUDEPIK-MRVPVSSYSA-N 235.239 1.133 0 50 BDAA in-vitro CCn1c(S)nnc1-c1ccccn1 214168 YUPBGDLTPFQSKW-UHFFFAOYSA-N 206.274 1.649 0 50 BDAA in-vitro CC(=O)N[C@H]1CCN(Cc2ccccc2)C1 2522727 CMSWETNAAPYFSH-ZDUSSCGKSA-N 218.300 1.397 0 50 BDAA in-vitro Brc1cnc2n1CCCC2 20358098 CDQPJEFLGBLJKS-UHFFFAOYSA-N 201.067 1.982 0 50 BDAA in-vitro CN1CCC(NC(=O)NC2CCCCC2)CC1 6730786 HURRTLQDMRVWKP-UHFFFAOYSA-N 239.363 1.713 0 50 BDAA Cc1noc(CCN[C@@H](C)c2ccncc2C)n1 1875285668 VMXVECTVSRNCSR-JTQLQIEISA-N 246.314 1.975 0 50 BDAA COCc1cc(-c2nc(C3CC3)no2)n[nH]1 1875305237 NOWKKXXAUAWCKQ-UHFFFAOYSA-N 220.232 1.484 0 50 BDAA c1nc(CN2CC[C@@H]3CNC[C@@H]3CC2)cs1 309573854 NYVDHCHEPVZWLH-PHIMTYICSA-N 237.372 1.575 0 50 BDAA CN(C)[C@H]1CCCN(CCc2cnccn2)C1 639472298 KTMCHCDZWMRYRJ-ZDUSSCGKSA-N 234.347 1.045 0 50 BDAA CCc1ccccc1C(=O)NCCc1cnn[nH]1 584903525 YVPYZHQXDQSXDQ-UHFFFAOYSA-N 244.298 1.340 0 50 BDAA C[C@@H](C(=O)O)N1C(=O)[C@@H](C)Oc2ccccc21 225008 TYKNSYRLVRTNBF-JGVFFNPUSA-N 235.239 1.274 0 50 BDAA NC(=S)NC(=O)Nc1cccc(Cl)c1 401794 VEKJOAKQSHTJER-UHFFFAOYSA-N 229.692 1.705 0 50 BDAA CC(=O)CC(=O)Nc1ccccc1NC(C)=O 564269 VHUHDNBYBJVATB-UHFFFAOYSA-N 234.255 1.563 0 50 BDAA CC(=O)OCCOCCOCc1ccccc1 1761847 GAIAWYSTWUKJRS-UHFFFAOYSA-N 238.283 1.783 0 50 BDAA CC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1CNC2 2527320 HNINFCBLGHCFOJ-DTORHVGOSA-N 212.293 1.358 0 50 BDAA O=S(=O)(c1ccc(O)cc1)N1CCCCC1 3199345 GCOFHGOPYNTGRT-UHFFFAOYSA-N 241.312 1.567 0 50 BDAA N[C@@H](Cc1cccc(Br)c1)C(=O)O 3679860 GDMOHOYNMWWBAU-QMMMGPOBSA-N 244.088 1.404 0 50 BDAA in-vitro O=C(O)[C@]1(CCc2ccccc2)CCCN1 4241016 INYAECKOEPKSDF-CYBMUJFWSA-N 219.284 1.826 0 50 BDAA CCc1nc(N)nc2c1C(=O)CC(C)(C)C2 4614349 HDUOQUWAAUWSSY-UHFFFAOYSA-N 219.288 1.776 0 50 BDAA CCOC(=O)c1c(O)c2ccccc2n(C)c1=O 100103354 IGIHLDXSSGANGR-UHFFFAOYSA-N 247.250 1.421 0 50 BDAA COC1CCC(NC[C@]2(O)CCO[C@H]2C)CC1 228061768 LWIHUVKEOAUZJB-YWPUVAFDSA-N 243.347 1.074 0 50 BDAA CC(C)(C)OC(=O)[C@@H](N)CCCCCCCN 115820637 CZUHROWWGMKXBH-NSHDSACASA-N 244.379 1.955 0 50 BDAA C[C@@H]1Cc2cccc3c(=O)c(C(=O)O)cn1c23 20156517 WTGRJHKPPOBGIZ-SSDOTTSWSA-N 229.235 1.817 0 50 BDAA biogenic Cc1nc2ccccc2nc1N1CCN(C)CC1 244784 UFECJGNJNUSSNX-UHFFFAOYSA-N 242.326 1.690 0 50 BDAA COC(=O)c1nnn(-c2ccccc2)c1C 2144625 CTUGQMZNCJTVJF-UHFFFAOYSA-N 217.228 1.362 0 50 BDAA biogenic C=CC(=O)N1CCO[C@H](c2ccco2)C1 848979686 XYOOCIHEYGDGHH-JTQLQIEISA-N 207.229 1.366 0 50 BDAA COC(=O)CNCCc1c[nH]c2ccccc12 79016740 GWFKNEDCGIIHKS-UHFFFAOYSA-N 232.283 1.473 0 50 BDAA C[C@@H]1CC[C@H](NCC(=O)NCC(F)(F)F)C1 121969620 OIBDJUXHXUYHMR-SFYZADRCSA-N 238.253 1.443 0 50 BDAA CS[C@@H]1CCN(C(=O)CC(C)(F)F)C1 335436245 UKBQCVYNJBXQDQ-SSDOTTSWSA-N 223.288 1.996 0 50 BDAA Cc1nc(NC(=O)C2(CF)CCC2)nn1C 335480521 NNUWMKRLQSVQKX-UHFFFAOYSA-N 226.255 1.202 0 50 BDAA CCN(C[C@H](NC(C)=O)c1ccccc1)C(C)=O 125462635 CAPVGFAPJMSMGW-AWEZNQCLSA-N 248.326 1.732 0 50 BDAA CCn1cc(CCN2C(=O)[C@@H](C)[C@@H](C)C2=O)cn1 331247745 VVHCVIISAJMVSE-AOOOYVTPSA-N 249.314 1.087 0 50 BDAA N[C@@H]1CCC[C@@H]1C(=O)N[C@@H]1CCCc2c[nH]nc21 366331785 WWFRHFKVDYIQGM-HBNTYKKESA-N 248.330 1.031 0 50 BDAA C[C@H]1C[C@H](NC(=O)N2CC(F)C2)CS1 334819156 UYERJJVVTXZMGY-XPUUQOCRSA-N 218.297 1.244 0 50 BDAA COc1cccc([C@@](C)(O)c2ncc[nH]2)c1 328579602 QSFWFPJPOUHATL-GFCCVEGCSA-N 218.256 1.674 0 50 BDAA c1cncc(O[C@@H]2C[C@@H]3CC[C@H](C2)N3)c1 144475253 ULEPSAODLCYTMU-IAZYJMLFSA-N 204.273 1.743 0 50 BDAA COC(=O)C1=C[C@H]2C[C@H]1[C@]13O[C@@]21[C@H]1C=C[C@H]3C1 254700498 BZEWGLLZWGCJIE-OHPXLHDXSA-N 230.263 1.449 0 50 BDAA NC(=O)C1CCN([C@@H]2C[C@H]3CC[C@H]2C3)CC1 299872867 WYOCGXCZSPPWEQ-ZMLRMANQSA-N 222.332 1.372 0 50 BDAA Cc1cc(CN(C)Cc2nc(C)c(C)n2C)no1 584902101 GAXXHGOHAUXOAA-UHFFFAOYSA-N 248.330 1.965 0 50 BDAA CCCOC[C@@H]1CCN(C(=O)c2cnc[nH]2)C1 584889697 JZPMGDUZTOTTER-SNVBAGLBSA-N 237.303 1.298 0 50 BDAA O=C(NCC1(CO)CCC1)[C@H]1CC12CCC2 584901923 QJLCVBHEKMROJK-SNVBAGLBSA-N 223.316 1.455 0 50 BDAA Cc1cc(CC(=O)N(C)Cc2c[nH]nc2C)on1 584893032 TWYJXAGVGPPKJD-UHFFFAOYSA-N 248.286 1.216 0 50 BDAA CC(C)CCCCN1CCCN(C=O)CC1 585136076 PBAHQHZNSSYQIR-UHFFFAOYSA-N 226.364 1.977 0 50 BDAA C=CC(=O)N[C@]1(C)CCO[C@]12CC2(F)F 1875368036 KFQUAEHARKGYHP-RKDXNWHRSA-N 217.215 1.245 0 50 BDAA COC(=O)C=C1CN(C(=O)OC(C)(C)C)C1 44682124 DHTIDVBYPXKXSK-UHFFFAOYSA-N 227.260 1.337 0 50 BDAA in-vitro O=C(N[C@@H]1CCCc2cn[nH]c21)C1[C@@H]2CCC[C@@H]12 268971787 LRGKBNXPOVSQGC-GMTAPVOTSA-N 245.326 1.949 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@H]2CC(CN)C[C@H]2C1 76685772 RJVLJEBUNGKANQ-QWRGUYRKSA-N 240.347 1.838 0 50 BDAA in-vitro NCC(=O)N1CCCC[C@@H]1c1ccc(F)cc1 77504460 GIBAWXRNPJLDQG-GFCCVEGCSA-N 236.290 1.838 0 50 BDAA CNC1CN(C(=O)OCc2ccccc2)C1 169804465 YKLRQIQMOPHXKS-UHFFFAOYSA-N 220.272 1.227 0 50 BDAA in-vitro C[C@@H]1COCCCN1c1ncccc1C#N 398914449 PDSZKGFDZXGNDW-SNVBAGLBSA-N 217.272 1.568 0 50 BDAA CC(C)C(=O)NC[C@@H](O)c1ccccc1 405593 KLCAJTTZKVEUQX-LLVKDONJSA-N 207.273 1.492 0 50 BDAA O=C(NC1CC1)[C@H]1COc2ccccc2O1 4363211 XSEFLCAZAPLJJM-LLVKDONJSA-N 219.240 1.105 0 50 BDAA COc1ccnc(N[C@@H](C)C2CCOCC2)n1 230217098 QQZIXNSMFIKAIM-VIFPVBQESA-N 237.303 1.712 0 50 BDAA COC(=O)[C@@H]1CCC[C@@H](C(=O)OC)C1 5997251 BZUOYGUOKMUSPA-HTQZYQBOSA-N 200.234 1.139 0 50 BDAA in-vitro C[C@@H]1c2ccccc2N[C@H]2CNC(=O)[C@@H]12 238856391 VWIRWASLWCIGMZ-GGVZMXCHSA-N 202.257 1.330 0 50 BDAA in-vitro O=C(O)c1ccc(I)cn1 14983086 VHBWDGNMKCLMCB-UHFFFAOYSA-N 249.007 1.384 0 50 BDAA in-vitro CCOc1ccccc1-c1nnc(N)o1 15423321 XHIFSPYKQYEHCD-UHFFFAOYSA-N 205.217 1.718 0 50 BDAA in-vitro CC(C)(C)OC(=O)NC(=O)C1CCNCC1 143509406 WZFPEKVIKISEGL-UHFFFAOYSA-N 228.292 1.037 0 50 BDAA C=CC(=O)NC[C@H]1CCC[C@H](C(F)(F)F)O1 1120553597 GFSLEEAMXMMGSW-HTQZYQBOSA-N 237.221 1.789 0 50 BDAA CC(=O)c1ccccc1NC(=O)CCC(=O)O 11947360 AJFVLYLOGPQKGZ-UHFFFAOYSA-N 235.239 1.693 0 50 BDAA COCC(=O)N1CCC[C@H](Nc2ccccc2)C1 12441038 PLZFJZXQKQSOAK-ZDUSSCGKSA-N 248.326 1.736 0 50 BDAA CN1C2=NCCCN2C(=O)c2ccccc21 19733008 VBBCCQGBMMNMPS-UHFFFAOYSA-N 215.256 1.338 0 50 BDAA biogenic C[C@@H]1[C@H]2C[C@@H]([C@@H](S(=O)(=O)O)C2=O)C1(C)C 169682616 WQESTXBGOYWEQR-JAGXHNFQSA-N 232.301 1.124 0 50 BDAA Cc1ncc(CO)c(CNC2CCCC2)c1O 167477535 CKKRRIRPWUHQKT-UHFFFAOYSA-N 236.315 1.620 0 50 BDAA O=C(O)c1c(C(F)(F)F)ccnc1F 19737459 ABXMDMDQUVWALB-UHFFFAOYSA-N 209.098 1.938 0 50 BDAA in-vitro C=CC(=O)N[C@@H](CCO)c1ccc2c(c1)OCO2 1875376244 PRZYQHCYEUOHTO-JTQLQIEISA-N 249.266 1.141 0 50 BDAA Cc1cnc(N(C)C[C@H](O)c2cccnc2)nc1 895937207 TYUZQYPCDINZRZ-LBPRGKRZSA-N 244.298 1.350 0 50 BDAA Cc1nc(C(=O)N[C@H]2CC[C@H](C)CC2)nn1C 1775999768 XVXKQCAHLBUCRF-CZMCAQCFSA-N 236.319 1.432 0 50 BDAA OC[C@]12C[C@@H]1CCN(Cc1ccccc1)C2 138666132 HTLIMZCYFUKFSI-UONOGXRCSA-N 217.312 1.891 0 50 BDAA Cc1c[nH]c(CN(C)C(=O)c2cccn2C)n1 20997685 PGWZLHKSXVTRGT-UHFFFAOYSA-N 232.287 1.329 0 50 BDAA CCc1cnc(N2CC[C@]3(CCCNC3)C2)nc1 67908218 DBJXQANRNCPFNY-AWEZNQCLSA-N 246.358 1.619 0 50 BDAA Cc1nc(CNC(=O)c2ncc[nH]2)cs1 622315335 YVTLJPZMXVQGHW-UHFFFAOYSA-N 222.273 1.105 0 50 BDAA CCCc1cc(CN[C@H]2CN3CCC2CC3)on1 584890733 UZIFSWWEDDHQQQ-AWEZNQCLSA-N 249.358 1.811 0 50 BDAA CC(C)NC(=O)N1CC[C@@H](Nc2ccccn2)C1 2325762803 MFPZAMQPXMRYES-LLVKDONJSA-N 248.330 1.686 0 50 BDAA CCc1ccc(N2C[C@@H](C(=O)OC)CC2=O)cc1 41518 BQCUCIJLORCUIS-NSHDSACASA-N 247.294 1.775 0 50 BDAA CCN(CC)c1ccc2c(=O)[nH][nH]c(=O)c2c1 53635 WNYLSNZNCJLARI-UHFFFAOYSA-N 233.271 1.063 0 50 BDAA COc1ccc(S(N)(=O)=O)c2ccccc12 308447 ZQHDRZCQJLIEIP-UHFFFAOYSA-N 237.280 1.496 0 50 BDAA CC(C)[C@@H](NC(=O)c1ccc(O)cc1)C(=O)O 517554 YPGXLNKTTHNTDX-SNVBAGLBSA-N 237.255 1.231 0 50 BDAA biogenic CCc1ccc(NC(C)=O)c(C(=O)O)c1 2861006 IDPVIUVCXWRXOL-UHFFFAOYSA-N 207.229 1.906 0 50 BDAA CCOC(=O)N1CCC([C@@H](CC)C(=O)O)CC1 116929371 VGLQLAJJBRIHSV-SNVBAGLBSA-N 243.303 1.966 0 50 BDAA CO[C@@]12C=CC=C[C@H]3C=C[C@H]1NC(=O)[C@]32C 101036539 IUBJEMUJGXQKKV-LFSVMHDDSA-N 217.268 1.188 0 50 BDAA O=C(O)C[C@H](CO)c1ccc(Cl)cc1 22054849 RTLXZWYTMZVUIO-MRVPVSSYSA-N 214.648 1.891 0 50 BDAA in-vitro c1ccc(CN2CC[C@@H](n3cnnc3)C2)cc1 65385552 OLZQXQYQWJKISZ-CYBMUJFWSA-N 228.299 1.725 0 50 BDAA CCC1CCC(NN2CCOCC2)CC1 23280937 CLESKXBGBREWGR-UHFFFAOYSA-N 212.337 1.792 0 50 BDAA O=C1NC(=O)[C@H](Cc2ccc(O)cc2)S1 26575565 NKOHRVBBQISBSB-QMMMGPOBSA-N 223.253 1.286 0 50 BDAA in-vitro CCc1noc(C)c1C(=O)N[C@H](C)c1cn[nH]c1 229963228 HGUKVXUPWBFQRG-SSDOTTSWSA-N 248.286 1.760 0 50 BDAA O=C(NCC1CC1)c1ccc(-c2ncn[nH]2)cc1 184165324 RAVLIDKMQKEVSS-UHFFFAOYSA-N 242.282 1.612 0 50 BDAA FC(F)Cn1cc(NCC2=CCCOC2)cn1 157430506 CJPGLQNWBHDLKV-UHFFFAOYSA-N 243.257 1.907 0 50 BDAA Cc1ccn(C[C@@H](O)c2ccccc2)n1 70685841 NEIKJBDALYELQD-GFCCVEGCSA-N 202.257 1.925 0 50 BDAA Oc1cccc(CN2CCO[C@H](CF)C2)c1 334862261 JFWHPMYZUHGXSH-GFCCVEGCSA-N 225.263 1.563 0 50 BDAA CN(Cc1cccnc1)C(=O)[C@]1(C)C[C@H]1F 335070657 SNTHTOZPAZVMDD-ZYHUDNBSSA-N 222.263 1.788 0 50 BDAA Cn1nc(CNc2ccc(Cl)cc2)[nH]c1=O 40288416 XYWIEHGESYMUBK-UHFFFAOYSA-N 238.678 1.374 0 50 BDAA N[C@@H]1CN(c2ccc(Br)cc2)C1=O 227618643 BYRSAVKQQHFGCV-MRVPVSSYSA-N 241.088 1.123 0 50 BDAA O=C(O)c1c(Br)ccc2nccn12 211219992 IMHKDFLUFQDIHL-UHFFFAOYSA-N 241.044 1.795 0 50 BDAA CCCNC(=O)NCC1(N)CCC(CC)CC1 725255332 YZXGIGSJFXKEDY-UHFFFAOYSA-N 241.379 1.993 0 50 BDAA COCC(C)(C)NC(=O)c1ccn(C(F)F)n1 678831865 YLEMEBUPSWZIEF-UHFFFAOYSA-N 247.245 1.433 0 50 BDAA Nc1cnc2[nH]nc(Br)c2c1 71787926 TXAFYEDQYAQTFQ-UHFFFAOYSA-N 213.038 1.303 0 50 BDAA in-vitro O[C@@H]1CCCC[C@H]1N1CCC(c2ccn[nH]2)CC1 305431621 FGILIRGLQJCQMY-ZIAGYGMSSA-N 249.358 1.893 0 50 BDAA CN(C)CCN(C(=O)Nc1ccccn1)C1CC1 170085180 IMOFEKPGVMWGRZ-UHFFFAOYSA-N 248.330 1.640 0 50 BDAA CC(C)ONC(=O)[C@H](C)[C@H]1CCCO1 720613606 BAJAAXGHQNHARP-RKDXNWHRSA-N 201.266 1.258 0 50 BDAA Clc1nc(Cl)nc(N2CCOCC2)n1 152890 UQAMDAUJTXFNAD-UHFFFAOYSA-N 235.074 1.015 0 50 BDAA in-vitro Cc1c(NC(=O)NC2CC3(CCC3)C2)nnn1C 650243518 BWSLMQVUWMSITM-UHFFFAOYSA-N 249.318 1.578 0 50 BDAA O=S(=O)(C1CC1)N1CCC[C@@H]1C(F)F 336360971 OUZIARBCWHLGND-SSDOTTSWSA-N 225.260 1.208 0 50 BDAA Cc1ccc(C(=O)N2CCC(N)CC2)cc1 15423807 PPWKONJBHSZRBF-UHFFFAOYSA-N 218.300 1.558 0 50 BDAA in-vitro OC[C@@]12CNC[C@H]1CN(CC1CCCCC1)C2 1772709736 LSUMNDFHDMCHDC-KBPBESRZSA-N 238.375 1.080 0 50 BDAA COC(=O)[C@@H]1CN1C(=O)OCc1ccccc1 5017718 GTZJUBQWCWZING-NKUHCKNESA-N 235.239 1.180 0 50 BDAA in-vitro CC(=O)NCCOc1cccc2c1N[C@@H](C)CC2 12417862 YAPLYUNTJZCMIS-JTQLQIEISA-N 248.326 1.948 0 50 BDAA COc1cc(CN(C)C)cc(OC)c1O 13651555 BUUOTZKSGGVVAY-UHFFFAOYSA-N 211.261 1.471 0 50 BDAA O=C(NCCN1CCCCC1)c1cccs1 16603549 JOFWMNHVPWRGNV-UHFFFAOYSA-N 238.356 1.964 0 50 BDAA CCOC(=O)N1CCCC[C@H]1C(=O)O 19276560 QIINMEGWTDLIJO-ZETCQYMHSA-N 201.222 1.082 0 50 BDAA Nc1nn2c(-c3ccc(F)cc3)nnc2s1 19772741 YSEHZOUICRNPIZ-UHFFFAOYSA-N 235.247 1.574 0 50 BDAA CCOC(=O)c1cc2c([nH]1)CC(=O)CC2 204679467 PCKTVBHBJMSBDM-UHFFFAOYSA-N 207.229 1.249 0 50 BDAA COc1ccc(Br)c(CO)n1 36420934 FNRPOELSJDDLSG-UHFFFAOYSA-N 218.050 1.345 0 50 BDAA in-vitro CCOC(=O)C(CCC(C)=O)C(=O)OCC 1701782 ALUWYSWCNMTCSN-UHFFFAOYSA-N 230.260 1.098 0 50 BDAA in-vitro CCOC(=O)CC(=O)c1ccc(F)cc1 2506659 SJUXLKYJKQBZLM-UHFFFAOYSA-N 210.204 1.962 0 50 BDAA in-vitro CCOC(=O)CCN[C@]1(C)CCO[C@H]1C 233650547 RJELEWQGYOGXFH-GXSJLCMTSA-N 215.293 1.097 0 50 BDAA C=CC(=O)NCc1cnc2c(c1)c(C)nn2C 1875366704 YBRACMAUYXAJII-UHFFFAOYSA-N 230.271 1.079 0 50 BDAA CCc1c(C(=O)O)nnn1-c1ccc(C)cc1F 36895379 SDRPXFKCMJUTET-UHFFFAOYSA-N 249.245 1.975 0 50 BDAA in-vitro C[C@H]1COC[C@@H]1Nc1cncc(-n2cccn2)n1 895906356 XKSVJQVIWIGWHH-UWVGGRQHSA-N 245.286 1.109 0 50 BDAA NCC[C@@H]1CCCN(c2ncnc3[nH]ccc23)C1 420241456 LKALSCKENZDLSR-JTQLQIEISA-N 245.330 1.523 0 50 BDAA O=C(NC1COC1)c1c[nH]nc1C1CCCCC1 2325760324 NQODEZYREUZYHC-UHFFFAOYSA-N 249.314 1.586 0 50 BDAA CCc1c[nH]c2ncnc(N[C@@H]3C[C@H]3CO)c12 893664080 QCWYJUYHRQPSKP-DTWKUNHWSA-N 232.287 1.313 0 50 BDAA O=C(NC[C@H]1CCCO1)c1ccc(F)cc1 136039 YLCHGPYMLNKWSY-LLVKDONJSA-N 223.247 1.735 0 50 BDAA c1cncc([C@@H]2OC[C@H](CN3CCCCC3)O2)c1 187191 AJFBYQYWGNVXSV-UONOGXRCSA-N 248.326 1.982 0 50 BDAA COc1ccc(OC)c2c1nc([C@H](C)O)n2C 188313 UJHQGCNLUXKNOM-ZETCQYMHSA-N 236.271 1.644 0 50 BDAA CCOC(=O)N(c1ccccc1)S(C)(=O)=O 400492 SIECUMYMFQCEBK-UHFFFAOYSA-N 243.284 1.609 0 50 BDAA CCC(CC)C(=O)NCCCN(C)C 2749885 VZQJGOBUBLVTNH-UHFFFAOYSA-N 200.326 1.491 0 50 BDAA CC(=O)Nc1cccc(OC(=O)N(C)C)c1 2882184 WYYIOTKCBXXNAU-UHFFFAOYSA-N 222.244 1.705 0 50 BDAA CCS(=O)(=O)Nc1cccc(NC(C)=O)c1 6706495 YPIWJPQPCIMONK-UHFFFAOYSA-N 242.300 1.407 0 50 BDAA NC(=O)C1CCN(C[C@@H]2C[C@H]3C=C[C@H]2C3)CC1 100416360 INNMPAAVOYMDSG-DRZSPHRISA-N 234.343 1.396 0 50 BDAA C[C@@]12N=NC[C@H]1C(=O)N(c1ccccc1F)C2=O 4721438 WKPQSVOPHWDROS-JVXZTZIISA-N 247.229 1.540 0 50 BDAA Cc1nc(N2CCC(CO)CC2)c2cc[nH]c2n1 348743886 QPBYMNXJQQRQAX-UHFFFAOYSA-N 246.314 1.475 0 50 BDAA COc1cc(Br)cc2nnn(C)c12 307411671 KDCYQZGOXATLDS-UHFFFAOYSA-N 242.076 1.739 0 50 BDAA CC[C@H](OC)C(=O)N[C@@H]1CCC[C@H]2C[C@H]21 253393230 ISLCKBDTHDELRT-ZDCRXTMVSA-N 211.305 1.716 0 50 BDAA COCC[C@H](NC(=O)OC(C)(C)C)C(=O)O 2562517 ITXBKRHPHSTADP-ZETCQYMHSA-N 233.264 1.001 0 50 BDAA biogenic Oc1ccc(Cc2ccccc2F)nn1 4002685 ZJMFWFFHEUWHEZ-UHFFFAOYSA-N 204.204 1.912 0 50 BDAA O=S(=O)(CCC1CCC1)NCc1ccc[nH]1 331382726 NJGBCGNXXXBICP-UHFFFAOYSA-N 242.344 1.624 0 50 BDAA Cn1cc([C@H](CO)NCC23CCC(CC2)C3)cn1 333703672 OONMHWLDNAEEMF-QRMWWUJWSA-N 249.358 1.623 0 50 BDAA CC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)N2 76914653 OXYVMJMQRLATGG-UHFFFAOYSA-N 240.303 1.276 0 50 BDAA Clc1nccc(I)n1 79067091 LOPQDJJEZFCJMU-UHFFFAOYSA-N 240.431 1.735 0 50 BDAA C[C@H]1CCNCCN1C(=O)OC(C)(C)C 82370849 DUYDMHWWVXLFDB-VIFPVBQESA-N 214.309 1.605 0 50 BDAA CCS(=O)(=O)c1ccc(C(=O)O)cc1C 144419164 LWFFUGBHIDRGIR-UHFFFAOYSA-N 228.269 1.487 0 50 BDAA NC(=O)c1ccc(Br)c(F)c1F 263622868 BOBGOLVWNOSVMG-UHFFFAOYSA-N 236.015 1.826 0 50 BDAA Cc1cc2oc(=O)sc2cc1NC(N)=O 585152431 DDIBHNKGEKSJPQ-UHFFFAOYSA-N 224.241 1.654 0 50 BDAA O=C(c1cncnc1)N1CCCC[C@@]12CCOC2 1339308812 LUIUEADRCNTGHA-ZDUSSCGKSA-N 247.298 1.262 0 50 BDAA N[C@@H](c1ccc(C(=O)O)cc1)C(F)(F)F 72194800 XRHBXDPKZDBKBX-ZETCQYMHSA-N 219.162 1.947 0 50 BDAA in-vitro CC(C)(C)OC(=O)NCC12CC(CN1)C2 91302520 GNTQMPWBUVUIKA-UHFFFAOYSA-N 212.293 1.263 0 50 BDAA in-vitro Cc1cc(CCC(=O)NC2CCCC2)n[nH]1 1586961405 UDQFJOHBTVYRNE-UHFFFAOYSA-N 221.304 1.710 0 50 BDAA COc1cc(C)ccc1CN1C(=O)CNC1=O 170068438 CVQBCIMSHMIDIS-UHFFFAOYSA-N 234.255 1.055 0 50 BDAA COc1cc(SC)ccc1NC(N)=O 192664305 DZVNXYBFUMAPKS-UHFFFAOYSA-N 212.274 1.908 0 50 BDAA C=CC(=O)N1CC[C@H](c2nccs2)C1 710771331 YOHXESGJYHRSLL-QMMMGPOBSA-N 208.286 1.645 0 50 BDAA Cc1nsc(N[C@H]2CCC[C@@]2(C)CO)n1 195531030 OXBOFYWMHPKHNR-WPRPVWTQSA-N 227.333 1.810 0 50 BDAA CCCc1nc(C)cc(N2C[C@H](O)[C@@H](F)C2)n1 1616078597 HUPQKKIDSRMSOV-UWVGGRQHSA-N 239.294 1.257 0 50 BDAA Cc1noc(C)c1N(C)C[C@@H]1C[C@H]1C(=O)O 903891219 LUYTYJCCMDDGPD-DTWKUNHWSA-N 224.260 1.448 0 50 BDAA Cc1noc(=O)n1CCOc1ccccc1 1857533438 BYIHRIPJZYWGGZ-UHFFFAOYSA-N 220.228 1.224 0 50 BDAA CC[C@@H](NC(=O)C1(C)COC1)c1ccnn1C 1857681152 ABTZOGFYZULUTD-SECBINFHSA-N 237.303 1.024 0 50 BDAA CSCC(=O)N(C)C[C@H](C)CN1CCCC1 1529188818 DGYLHQMJKZYYAC-NSHDSACASA-N 244.404 1.540 0 50 BDAA C[C@@H]1CCc2c(sc(N)c2C(N)=O)C1 334762 LSRQCZCDBRHPHQ-RXMQYKEDSA-N 210.302 1.554 0 50 BDAA aggregator,in-vitro CC(C)(C)OC(=O)NC(C)(C)C(=O)O 2168674 MFNXWZGIFWJHMI-UHFFFAOYSA-N 203.238 1.374 0 50 BDAA in-vitro O=C1Nc2cccc(Br)c2C1=O 2509229 ITRAKBJPMLKWIW-UHFFFAOYSA-N 226.029 1.584 0 50 BDAA in-vitro CCOC(=O)c1noc(-c2ccccc2)n1 6350578 HPUMZVCZZDZNTC-UHFFFAOYSA-N 218.212 1.913 0 50 BDAA in-vitro O=C(NC1(CF)CCC1)c1ccncc1 335559628 QJYOKDLIHNKWRP-UHFFFAOYSA-N 208.236 1.704 0 50 BDAA COC(=O)c1cc(Cl)cc(C(N)=O)c1 162710687 YWHGADDUZRJHSF-UHFFFAOYSA-N 213.620 1.226 0 50 BDAA Brc1ccc2c(c1)CNCCN2 12648894 DAONFGRTRQNHRV-UHFFFAOYSA-N 227.105 1.964 0 50 BDAA COc1ccc(O)cc1CN1CCCC1 150161496 UEXLIJNDGXTCBR-UHFFFAOYSA-N 207.273 1.997 0 50 BDAA Nc1c(F)c(F)c(C(=O)O)c(F)c1F 56589 WTNSXWSOTDBWOR-UHFFFAOYSA-N 209.098 1.523 0 50 BDAA biogenic,in-vitro C[C@H](NC[C@@H]1CCCN1C)[C@@H]1CCCOC1 309573765 OICZKMBJCFDHAR-XQQFMLRXSA-N 226.364 1.485 0 50 BDAA CC(C)(O)CN[C@@H](CO)c1ccsc1 330363802 SYQINLKWSWSNKO-VIFPVBQESA-N 215.318 1.142 0 50 BDAA COc1ccc(-c2cc(O)nc(C)n2)c(OC)n1 426641398 AITSZZMPAQAQKP-UHFFFAOYSA-N 247.254 1.570 0 50 BDAA Cc1n[nH]cc1CN(C)C(=O)c1cncc(O)c1 584900633 FOZUIZYYQUSGCY-UHFFFAOYSA-N 246.270 1.091 0 50 BDAA COCc1nc(-c2cccc(O)c2)nn1C 2100473744 XHFLGMPLPSWJLA-UHFFFAOYSA-N 219.244 1.334 0 50 BDAA c1cncc(-c2nccn2Cc2ccon2)c1 2100556476 AWCWCVIDEGRVOS-UHFFFAOYSA-N 226.239 1.981 0 50 BDAA Cc1cc(N2CCOCC2)c2cnn(C)c2n1 872386144 CAZBDEPYSHWTBJ-UHFFFAOYSA-N 232.287 1.113 0 50 BDAA CC(C)N1C(=O)c2ccc(C(=O)O)cc2C1=O 150004 XZSFFEYOFGFERR-UHFFFAOYSA-N 233.223 1.389 0 50 BDAA CCOc1ccc([C@]2(C)CC(=O)NC2=O)cc1 235395 HTVAFBWOKUXWOZ-ZDUSSCGKSA-N 233.267 1.390 0 50 BDAA CC(C)NC[C@H](O)COc1ccccc1 374364 ONXLHKFGTDDVLQ-NSHDSACASA-N 209.289 1.424 0 50 BDAA in-vivo O=C1OCC2=C1C[C@@H](O)c1ccccc1CC2 401366 CNPQEHKYRZDXFZ-CYBMUJFWSA-N 230.263 1.910 0 50 BDAA O=C(O)[C@@H]1CCCC[C@H]1C(=O)NC1CCCC1 461597 PRMUOGGTHSUYAC-GHMZBOCLSA-N 239.315 1.936 0 50 BDAA COc1cc2cc[n+](C)c(C)c2cc1OC 1566439 FOCLXMCIGUAMGC-UHFFFAOYSA-N 218.276 1.990 0 50 BDAA O=C(O)C12CC=CCC1(C(=O)O)CC=CC2 1662591 NXUJTEIDSOQKGW-UHFFFAOYSA-N 222.240 1.828 0 50 BDAA NCCc1ccc(-c2cnc3cnccn23)cc1 2356143057 SRTZDXLFMWOKCC-UHFFFAOYSA-N 238.294 1.898 0 50 BDAA CC(=O)N1CCC[C@@]12CCCN(C1CC1)C2=O 2356159001 HTNKFZCIVUCGRT-CYBMUJFWSA-N 236.315 1.152 0 50 BDAA O=C(O)CCCCCCCC[C@@H](O)CO 3137039 GJGWHVLBZGTEAV-SNVBAGLBSA-N 218.293 1.545 0 50 BDAA O=C(NC[C@H]1C[C@H]2CC[C@H]1C2)c1csnn1 245198468 HIEYWRPNGPYSHR-XHNCKOQMSA-N 237.328 1.704 0 50 BDAA C[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1C(=O)O 4202436 ZFQQTPBWJCJGSV-BDAKNGLRSA-N 243.303 1.964 0 50 BDAA C[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1C(=O)O 4202437 ZFQQTPBWJCJGSV-IUCAKERBSA-N 243.303 1.964 0 50 BDAA O=C(O)CC[P@@](=O)(O)[C@@H](O)c1ccccc1 4481059 MRSCMHIKTQBAMY-SNVBAGLBSA-N 244.183 1.423 0 50 BDAA CCc1ccc(N2C[C@@H](C(N)=O)CC2=O)cc1 4520244 SQCUMQJOYNUQMF-JTQLQIEISA-N 232.283 1.087 0 50 BDAA Cc1nn(-c2ccccc2)[n+](-c2ccccc2)n1 6523597 LECOSURBOJOYGR-UHFFFAOYSA-N 237.286 1.852 0 50 BDAA C[C@H](O)CN(C[C@H](C)O)C[C@@H]1C[C@H]2C=C[C@H]1C2 101830820 RFSOTBUZJUNKFT-PEDHHIEDSA-N 239.359 1.262 0 50 BDAA CC(C)/C=C/CN(C)CC1(CO)CCOCC1 67804943 VSRZTCXKRCBWMH-SNAWJCMRSA-N 241.375 1.920 0 50 BDAA CCn1ccnc1CN(C)c1nc(C)cc(C)n1 65493688 RJVQOEAAFMHSQH-UHFFFAOYSA-N 245.330 1.946 0 50 BDAA C[C@H]1CCNC[C@@H]1NC(=O)OC(C)(C)C 39093802 SBAAVGHNGCRJNY-IUCAKERBSA-N 214.309 1.509 0 50 BDAA CC(C)SCCN(C)c1ccn(C)n1 253416873 GEGQWSWWRWVLDX-UHFFFAOYSA-N 213.350 1.998 0 50 BDAA CSc1ccccc1-c1nccn1CC(N)=O 71575174 LVISQAQPILHYOG-UHFFFAOYSA-N 247.323 1.757 0 50 BDAA O=C(O)[C@H]1C[C@@H]1C(=O)N1CCc2ccccc21 4108842 WPBWYYHYSTYXOM-UWVGGRQHSA-N 231.251 1.296 0 50 BDAA C[C@@H](O)CC(O)(C(F)(F)F)C(F)(F)F 6036127 QAJCOMPEAMJMEB-GSVOUGTGSA-N 226.116 1.613 0 50 BDAA COCCC(=O)N1CCc2cccc(F)c21 336266237 NFQIGHBJZLCKNL-UHFFFAOYSA-N 223.247 1.751 0 50 BDAA CCOC(=O)CC(=O)c1cccc(O)c1 75615491 YPJAPEQIQIIHDG-UHFFFAOYSA-N 208.213 1.528 0 50 BDAA O=C(Nc1nc(C(F)(F)F)n[nH]1)C(F)(F)F 71766381 WRGXBOHWCBBMAK-UHFFFAOYSA-N 248.086 1.324 0 50 BDAA Cc1ccccc1OCCN1CCN[C@H](C)C1 40456343 JQSWZUUKTUBRMG-CYBMUJFWSA-N 234.343 1.668 0 50 BDAA NC(=O)c1cc(N)cc(Br)c1 89064410 YTHIROYGANGIDH-UHFFFAOYSA-N 215.050 1.130 0 50 BDAA COCC(C)(C)NC(=O)C[C@@H]1CCCOC1 193114989 RYKHQSDGTBGDTO-JTQLQIEISA-N 229.320 1.344 0 50 BDAA Cc1n[nH]c(C)c1-c1ccc(NC(C)C)nn1 426479078 WUZBLKRZZYWFCH-UHFFFAOYSA-N 231.303 2.304 0 50 BDAA Cc1ccc(-c2nnc(C(=O)N(C)C)[nH]2)cc1C 426533789 LQDJPHYQZWRHMS-UHFFFAOYSA-N 244.298 1.790 0 50 BDAA CC[C@H](NC(=O)Cc1ccncc1)[C@H]1C[C@@H](O)C1 243902083 BFUBIZCHKUJLFI-XQQFMLRXSA-N 248.326 1.290 0 50 BDAA COc1ccc2c(c1)/C(=C\NC(C)C)C(=O)N2 253462736 YWTXWSHGVWNKAT-YRNVUSSQSA-N 232.283 1.986 0 50 BDAA CCn1nccc1-c1cc(OC)nc(OC)n1 534661117 GYWCTRKBSBUYEO-UHFFFAOYSA-N 234.259 1.377 0 50 BDAA CC(=O)c1ccc(N(C)C[C@H](C)C(=O)O)nc1 263543340 FERVGGJDHPOAGY-QMMMGPOBSA-N 236.271 1.441 0 50 BDAA COCOc1ccc(CCC(=O)OC)cc1N 642882236 HQANMNYSAGIYGF-UHFFFAOYSA-N 239.271 1.357 0 50 BDAA O=C(OCc1ccccc1)N1C[C@@H]2C[C@]2(CO)C1 575447767 UFGWUTLIQUXXEX-GXTWGEPZSA-N 247.294 1.637 0 50 BDAA O=C(O)c1nnn2c1OC[C@@H](c1ccccc1)C2 665887175 ZACALOABVHMUBW-VIFPVBQESA-N 245.238 1.153 0 50 BDAA CCOC(=O)CCN1CCN(C2CCC2)CC1 241739127 RAGFAEKPVOTHSN-UHFFFAOYSA-N 240.347 1.110 0 50 BDAA Cc1cc2c[nH]nc2cc1[C@@H]1CCNC[C@@H]1N 757212159 MEGAAEBYUSQOSI-JQWIXIFHSA-N 230.315 1.276 0 50 BDAA Cc1cc(C(=O)N2CCN(C)CC2)cs1 16580790 SXUGOFSFLSCLEM-UHFFFAOYSA-N 224.329 1.444 0 50 BDAA CCCCN(Cc1cccnc1)C(=O)[C@@H]1CCN1 952978197 BCOTYGPVTHPKPA-ZDUSSCGKSA-N 247.342 1.572 0 50 BDAA CC1(C)CC(O)([C@H](N)C2CCC2)CC(C)(C)N1 958528655 RXWWVQVWGOBKLW-LLVKDONJSA-N 240.391 1.786 0 50 BDAA O=C(CC(=O)c1cccnc1)c1cccnc1 100083979 KFODMJZTQLZQBN-UHFFFAOYSA-N 226.235 1.932 0 50 BDAA in-vitro COCCCCN[C@@H]1CCc2nc(C)cn2C1 170089059 WBIOMKXTSKOHPQ-GFCCVEGCSA-N 237.347 1.523 0 50 BDAA COc1ccsc1C(=O)N1CCCN1 170593369 CQOSWNBJTIJAGD-UHFFFAOYSA-N 212.274 1.107 0 50 BDAA COCc1nc(C)cc(N2CCC(=O)[C@H](C)C2)n1 170601928 QTAJOJYHHLXTSD-SECBINFHSA-N 249.314 1.347 0 50 BDAA CS(=O)(=O)CCOc1ccccc1 58596056 SYAOLJJNVDSSFH-UHFFFAOYSA-N 200.259 1.110 0 50 BDAA C=CC(=O)NCC1(N(C)C)Cc2ccccc2C1 848979188 OTGCNGHFGDIXSQ-UHFFFAOYSA-N 244.338 1.388 0 50 BDAA CCn1nccc1CNC(=O)c1cccnc1F 856480478 IOBNRXOXIDMHKJ-UHFFFAOYSA-N 248.261 1.367 0 50 BDAA c1coc(Cn2ccnc2-c2cncnc2)c1 1875245040 HMROCDRFBUXINM-UHFFFAOYSA-N 226.239 1.981 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@@]2(C1)OCC[C@H]2O 110915318 HJHRVJQXPJUTBU-SKDRFNHKSA-N 243.303 1.147 0 50 BDAA CNC(=S)NNc1nncc2ccccc12 13520096 RQUUPLCXMLUJKQ-UHFFFAOYSA-N 233.300 1.051 0 50 BDAA CCOC(=O)/C=C(\Cl)C(=O)OCC 16968702 VOEQTGMCAHZUNJ-WAYWQWQTSA-N 206.625 1.235 0 50 BDAA c1c[nH]c(-c2nccn2C[C@@H]2CCOC2)n1 1875250338 PXFXHQWTAHDPNH-VIFPVBQESA-N 218.260 1.310 0 50 BDAA O=C(O)c1ccc(I)nc1 334407 PCGJGRDGMJRQAJ-UHFFFAOYSA-N 249.007 1.384 0 50 BDAA in-vitro CC(C)[C@H]1OCC[C@H]1C(=O)Nc1ccc(=N)[nH]c1 422778158 AGUDNOYIECXZDK-ZYHUDNBSSA-N 249.314 1.494 0 50 BDAA Cc1ccc(NC(=O)[C@@H]2CCCN2)c2[nH]ncc12 261905779 XGOGUTHTWFDKMU-NSHDSACASA-N 244.298 1.562 0 50 BDAA Cn1cc([C@H](O)CN[C@@H]2CC3CCC2CC3)cn1 863982388 HVLZNLSJGACVAN-GVOSGWPFSA-N 249.358 1.622 0 50 BDAA CC(C)(C)c1nnc(NC(=O)[C@@H]2CCCO2)o1 1875295310 FWGOZLHVMWCKFS-ZETCQYMHSA-N 239.275 1.485 0 50 BDAA C=CC(=O)N[C@@H](CO)c1ccc(Cl)cc1 1875375076 PSQAKBNUXVMZKU-JTQLQIEISA-N 225.675 1.676 0 50 BDAA N=c1cc(CN2CCOCC23CCC3)cc[nH]1 408462598 ADOTVHNDQHQALC-UHFFFAOYSA-N 233.315 1.249 0 50 BDAA COC(=O)C(=O)c1ccc(OC)c(OC)c1 2023243 RRANFHUAXGKYBS-UHFFFAOYSA-N 224.212 1.060 0 50 BDAA CCOC1(OCC)N=C(N)c2ccccc21 4137225 RGWUEQLFDNYVTN-UHFFFAOYSA-N 220.272 1.589 0 50 BDAA C[C@H](O)CNc1cc(=O)oc2ccccc12 4487883 WDTKBHUGXWGDGH-QMMMGPOBSA-N 219.240 1.586 0 50 BDAA Cn1c([C@@H](O)c2ccccc2)n[nH]c1=S 6557189 PUHARJNOBAHWFF-QMMMGPOBSA-N 221.285 1.559 0 50 BDAA CC[C@@H](NC(CO)CO)c1nc(C)c(C)s1 65398888 DFLAXTYUQPJCJT-SNVBAGLBSA-N 244.360 1.154 0 50 BDAA CCOc1ncccc1-c1cncnc1 67851047 WRBZRMWLXHRTRZ-UHFFFAOYSA-N 201.229 1.937 0 50 BDAA N=C(N)NC(=N)Nc1cccc2ccccc12 146429 UUBZPMKBMHXGNE-UHFFFAOYSA-N 227.271 1.670 0 50 BDAA COC(C)(C)C(=O)Nc1cncc(F)c1 281367258 NBUYAMSQGZCWAV-UHFFFAOYSA-N 212.224 1.584 0 50 BDAA Cc1ccccc1N1C(=O)CNC1=S 2534224 ZHTNDAVHZOOXLJ-UHFFFAOYSA-N 206.270 1.216 0 50 BDAA in-vitro CCCN1C(=O)N[C@@H](Cc2ccc(O)cc2)C1=O 30952950 MZTZORQCXHCSCX-NSHDSACASA-N 248.282 1.265 0 50 BDAA C=CC(=O)N(CC)Cc1cccc2c1OCO2 328598162 KOTNFBCCIDKJCK-UHFFFAOYSA-N 233.267 1.950 0 50 BDAA CC(=O)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C 72208781 OBEQVSYPZVGBHL-VIFPVBQESA-N 243.303 1.947 0 50 BDAA Cc1ncsc1CN1[C@H]2CC[C@@H]1[C@@H]1CNC[C@@H]12 426472622 DFKWPJZXJCWUEJ-BKUVIOGVSA-N 249.383 1.634 0 50 BDAA C[C@@H]1CCNC[C@@H]1N(C)C(=O)OC(C)(C)C 95627686 GEUGTHQTDCPAHY-ZJUUUORDSA-N 228.336 1.851 0 50 BDAA O=Cc1ncc(Br)cc1F 95495967 LUJBEFQVVXDCPL-UHFFFAOYSA-N 203.998 1.796 0 50 BDAA Cc1cnc([C@H](C)NC(=O)CCn2ccnc2)[nH]1 534576731 NYPOVVKMMQYCRR-JTQLQIEISA-N 247.302 1.182 0 50 BDAA Cn1cc(-c2ccnc3[nH]ccc23)c(C(=O)O)n1 534585428 MLILWWPTCMBNNM-UHFFFAOYSA-N 242.238 1.662 0 50 BDAA CN[C@H](CO)c1cccc(-c2ccnn2C)c1 629697233 XMZFMPXETXJPSG-GFCCVEGCSA-N 231.299 1.340 0 50 BDAA c1cnc(-c2cnnn2[C@H]2CCCNCC2)nc1 725266166 SISSWGJYISEKRO-JTQLQIEISA-N 244.302 1.050 0 50 BDAA CCN(CC)CC(=O)NCc1cnc(C)c(C)c1 670446669 KGKIOQKILMEEAI-UHFFFAOYSA-N 249.358 1.656 0 50 BDAA Cc1ccnc(C)c1NC(=O)[C@@H]1COCCO1 408473249 ZSKLWPDHEOCBSA-JTQLQIEISA-N 236.271 1.052 0 50 BDAA Ic1n[nH]c2c1CCC2 95835384 VDMYDFPQXAWWLE-UHFFFAOYSA-N 234.040 1.503 0 50 BDAA in-vitro CCOC(=O)CC1CCN(c2ncccn2)CC1 301086346 SQDQERQRQMJYIO-UHFFFAOYSA-N 249.314 1.646 0 50 BDAA O=C(O)[C@H]1CCCCN1CC(F)(F)F 36965079 KODWKBQNKPGAIL-ZCFIWIBFSA-N 211.183 1.488 0 50 BDAA CC(C)(C)n1cc(/C=C/c2ccncn2)nn1 276625530 LHWUHSBJPYAHDG-SNAWJCMRSA-N 229.287 1.994 0 50 BDAA COC[C@H]1CCCN1C(=O)c1cccc(C)c1O 170019158 PQULOUGMXDIQOT-LLVKDONJSA-N 249.310 1.952 0 50 BDAA CCn1cc(OCCOC[C@@H]2CCCO2)cn1 170617994 RIEIQMKIYWSAMP-NSHDSACASA-N 240.303 1.477 0 50 BDAA Cc1cccc(CNC(N)=O)c1Br 195577244 MNDISVVIJQZLMW-UHFFFAOYSA-N 243.104 1.926 0 50 BDAA CC(=O)c1cnc(N2CC[C@H]2C)nc1C 1772704018 HZCQVEKDNIPGNS-SSDOTTSWSA-N 205.261 1.586 0 50 BDAA Cc1cc(O)c(COC(=O)Cc2ccoc2)nn1 802172454 LBTWSNONUDOFRK-UHFFFAOYSA-N 248.238 1.370 0 50 BDAA O[C@H](COc1ccccc1)Cn1ccnc1 2464570 DSFOAKHPYWESFX-NSHDSACASA-N 218.256 1.323 0 50 BDAA CC[C@H]1CN(CCCC(=O)O)C[C@@H](C)O1 225449982 GLUQQWHEDJBSTA-ZJUUUORDSA-N 215.293 1.351 0 50 BDAA Nc1ccccc1I 157582 UBPDKIDWEADHPP-UHFFFAOYSA-N 219.025 1.873 0 50 BDAA in-vitro CCOC(=O)c1ccccc1N1C(=O)C=CC1=O 3264449 BBQIABZDLCFQRN-UHFFFAOYSA-N 245.234 1.293 0 50 BDAA C=CC(=O)N1CCO[C@@](C)(c2ccccc2)C1 1120458827 BTMJDVNLOYNHSC-CQSZACIVSA-N 231.295 1.947 0 50 BDAA CC(C)(C)c1cc(Cn2cc(CCO)cn2)no1 332691581 LSZQFJWXKNJWEV-UHFFFAOYSA-N 249.314 1.752 0 50 BDAA c1ccc(CNCCNCc2ccccn2)nc1 22922767 RJTZQPTVNWCDBI-UHFFFAOYSA-N 242.326 1.356 0 50 BDAA in-vitro CCC/C=C1/OC(=O)C2=C1CC[C@H](O)[C@@H]2O 13380503 DQNGMIQSXNGHOA-GMUFXDHJSA-N 224.256 1.039 0 50 BDAA biogenic,in-vitro Cc1cc(=O)c(Br)c(C)[nH]1 5297367 SAROMKYVLYBIJQ-UHFFFAOYSA-N 202.051 1.754 0 50 BDAA Cc1cc(C)c(C(=O)NCC(=O)O)c(C)c1 5361489 CXYAGLHFXXKLBS-UHFFFAOYSA-N 221.256 1.426 0 50 BDAA biogenic,in-vitro O=c1cn[nH]c(Nc2cccc(F)c2)n1 12732086 MXMIADQQVUTOFS-UHFFFAOYSA-N 206.180 1.048 0 50 BDAA Nc1nonc1-n1nncc1-c1ccc(F)cc1 16489683 ZRIHXXRUULRSEU-UHFFFAOYSA-N 246.205 1.039 0 50 BDAA Nc1n[nH]c2nc(C3CCNCC3)ccc12 19686402 UYYSYTOKSMRJNE-UHFFFAOYSA-N 217.276 1.007 0 50 BDAA O=C(Nc1ccccn1)[C@H]1CC=CC[C@H]1C(=O)O 398302 NAAOFYSESODFQG-VHSXEESVSA-N 246.266 1.687 0 50 BDAA Nc1cc2ccc(C(F)(F)F)cn2n1 306361965 QTGPKQBFCGBYLU-UHFFFAOYSA-N 201.151 1.935 0 50 BDAA c1cnc(-c2noc(-c3ccco3)n2)nc1 225556568 AZYRCNSAVYAAJY-UHFFFAOYSA-N 214.184 1.787 0 50 BDAA Brc1nc[nH]c1Br 8294931 MYYYOBVDIRECDX-UHFFFAOYSA-N 225.871 1.935 0 50 BDAA in-vitro CC(=O)Cc1cc(O)cc2oc(C)cc(=O)c12 12153650 YMCXDPKFRCHLPK-UHFFFAOYSA-N 232.235 1.939 0 50 BDAA endogenous,in-man C1CCN2CC[C@H](N[C@H]3CCN(C4CC4)C3)[C@H]2C1 250877480 UMGSGAJJBJCECI-AEGPPILISA-N 249.402 1.440 0 50 BDAA CCOC(=O)c1csc(-c2cn[nH]c2)n1 259895637 XSYKCJJHDBCSMW-UHFFFAOYSA-N 223.257 1.710 0 50 BDAA C=CC(=O)N[C@H]1CCO[C@@]2(CCSC2)C1 848979637 UVHXVCABHRFZLG-ONGXEEELSA-N 227.329 1.343 0 50 BDAA COC(=O)[C@@H](O)c1ccc(NC(=O)C2CC2)cc1 1875320393 BIABHZPCCCGGTQ-NSHDSACASA-N 249.266 1.242 0 50 BDAA CCc1nc(C)c(C(=O)N[C@H](C)C(=O)O)s1 261591384 VDQHZLDTTOTHBF-ZCFIWIBFSA-N 242.300 1.217 0 50 BDAA C[C@H](O)CNC(=O)[C@H]1CCCC(F)(F)C1 301025381 RRARSOMIPDIOOG-YUMQZZPRSA-N 221.247 1.309 0 50 BDAA O=C([C@H]1CCC(F)(F)C1)N1CCOCC1 308607807 VLQPDRNENKMMMX-QMMMGPOBSA-N 219.231 1.281 0 50 BDAA CC(=O)Nc1nnc(SC(C)C)s1 17834 FABHTEWWXFSBQK-UHFFFAOYSA-N 217.319 1.997 0 50 BDAA O=C(NCc1ccccn1)c1ccc(O)cc1 288018 GFBVZPSYERYKQB-UHFFFAOYSA-N 228.251 1.717 0 50 BDAA O[C@@H](CNCc1ccco1)COc1ccccc1 296570 XWAFEMUPOVKNGE-LBPRGKRZSA-N 247.294 1.809 0 50 BDAA O=C(O)CSc1nnc(-c2ccncc2)o1 421896 KSSVWDCJAMBHLJ-UHFFFAOYSA-N 237.240 1.308 0 50 BDAA O=C(Nc1nnc(C2CC2)s1)[C@H]1CCCO1 1054696 IJYSYPXTFWHQKR-SSDOTTSWSA-N 239.300 1.533 0 50 BDAA CS(=O)(=O)c1ccc2c(c1)NC(=O)CS2 1475815 ATBHHYBTQMIJGD-UHFFFAOYSA-N 243.309 1.134 0 50 BDAA Cc1nn(CCC(=O)O)cc1Br 2549484 WNHCDPIIPNWRLY-UHFFFAOYSA-N 233.065 1.429 0 50 BDAA CCC(=O)NC[C@@H](NC(=O)CC)c1ccccc1 225440905 GOFDHHMASOFCSU-GFCCVEGCSA-N 248.326 1.780 0 50 BDAA C[C@@H]1C[C@H]1c1nc(Cc2ccon2)no1 225595476 SVICDIXFJRILMZ-HTRCEHHLSA-N 205.217 1.772 0 50 BDAA CCOC(=O)c1cnn(C)c1Br 66345491 OMQVPOJHVUMCGK-UHFFFAOYSA-N 233.065 1.359 0 50 BDAA CCCCNC(=O)c1cc2c([nH]c1=O)CCCC2 68071462 YAWXBYZPDDVGFM-UHFFFAOYSA-N 248.326 1.784 0 50 BDAA c1ccc(CN2CC[C@H](n3cnnc3)C2)cc1 65385551 OLZQXQYQWJKISZ-ZDUSSCGKSA-N 228.299 1.725 0 50 BDAA OCc1ccc(Br)nc1O 306837865 WNSZAKFYFNSVKQ-UHFFFAOYSA-N 204.023 1.042 0 50 BDAA O=C(NCC1CCCCC1)c1cncnc1 140442778 UWSKBLBTTGURQS-UHFFFAOYSA-N 219.288 1.787 0 50 BDAA Cc1cc(-c2nnc3n2CCCCC3)n(C)n1 36644397 WEIJGSJHAYDVSR-UHFFFAOYSA-N 231.303 1.713 0 50 BDAA NC(=O)c1cccnc1NCCc1cscn1 32597998 REEMPXIVHNFBGU-UHFFFAOYSA-N 248.311 1.292 0 50 BDAA COc1cc(-c2ccc3c(c2)OCCO3)ncn1 32598207 QJUIVIGDJNNJDP-UHFFFAOYSA-N 244.250 1.923 0 50 BDAA CS[C@@H](C)Cc1nc([C@@H]2CCOC2)no1 156218863 ROJWBCQGXLQFEE-JGVFFNPUSA-N 228.317 1.868 0 50 BDAA Cc1ccc(NC(=O)[C@@H](N)CC(F)F)c(C)n1 336726925 VPOGSZGSGVBMSL-QMMMGPOBSA-N 243.257 1.619 0 50 BDAA C[C@@H]1C[C@@H](c2cccc(F)c2)N(C(=O)CN)C1 237578509 ZJTOIHUYCZTUFV-SKDRFNHKSA-N 236.290 1.694 0 50 BDAA CN(C)CC(=O)N1CCCC[C@@H]1C(F)F 334242915 PCZLINWJSLHKMO-MRVPVSSYSA-N 220.263 1.194 0 50 BDAA Cc1ccn(C)c1C(=O)N[C@@H]1CC[C@H](F)C1 335313658 OCURSNDRJIPSTB-VHSXEESVSA-N 224.279 1.954 0 50 BDAA CC(=O)c1cc(C(=O)NCC(=O)O)ccc1C 263574621 NTMIWGGLOMJJHL-UHFFFAOYSA-N 235.239 1.012 0 50 BDAA COCc1nc2nccc(-c3ccsc3)n2n1 49546621 SINMOOFYDBDJQU-UHFFFAOYSA-N 246.295 1.999 0 50 BDAA C[C@H]1CNCC[C@H]1NC(=O)CCC(F)(F)F 86889082 WIPDSRPTLINPPV-JGVFFNPUSA-N 238.253 1.443 0 50 BDAA COCc1ccc(CNc2nc(C)nn2C)o1 162460992 PVJZCQIDZWQECT-UHFFFAOYSA-N 236.275 1.475 0 50 BDAA CC(=O)N[C@H]1CCN(c2cc(C3CC3)ncn2)C1 91907621 AJSKJIFXYKPDRQ-NSHDSACASA-N 246.314 1.069 0 50 BDAA O[C@@H]1[C@H]2CC=CC[C@H]2[C@H](O)[C@H]2CC=CC[C@H]21 247707114 FXTUOZRVNGJWKI-KXSLGULGSA-N 220.312 1.887 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@@H]1CCO 141614717 OOQJCNOHZAGBFN-MRVPVSSYSA-N 201.266 1.378 0 50 BDAA Cc1csc(CNC(=O)[C@@H]2CCOC2)n1 66897605 UQFQKLBDXNLRQS-MRVPVSSYSA-N 226.301 1.104 0 50 BDAA CC(C)(C)OC(=O)NC[C@@]1(CO)CCCOC1 700861472 RTISMGYGJSAPIQ-GFCCVEGCSA-N 245.319 1.300 0 50 BDAA OC[C@@H]1CN(Cc2ccccc2)C[C@H]1F 958719502 DKLIVSJAYBBMOP-NWDGAFQWSA-N 209.264 1.449 0 50 BDAA O=C(O)c1ccoc1C(=O)N1CCCCCC1 304217896 ZTRILCDOJPJXRX-UHFFFAOYSA-N 237.255 1.994 0 50 BDAA CC[C@]1(N)CCN(C(=O)OC(C)(C)C)C1 76644606 ZEPFYHXWIXUZJB-NSHDSACASA-N 214.309 1.735 0 50 BDAA in-vitro FC(F)C(F)(F)COCCn1ccnn1 170604860 MPEORDLAXGZINU-UHFFFAOYSA-N 227.161 1.195 0 50 BDAA N=C1NC(=O)O[C@@]12CCCc1ccccc12 170620278 REFIFZTZIBUIDV-GFCCVEGCSA-N 216.240 1.935 0 50 BDAA in-vitro COc1ccc(F)c(C(=O)N(C)C)c1OC 188224479 NDRHZBDRYKIWPT-UHFFFAOYSA-N 227.235 1.545 0 50 BDAA Cc1ccc(CNC2(C(N)=O)CC2)cc1 191482885 LSZCJFXLQUIXGB-UHFFFAOYSA-N 204.273 1.103 0 50 BDAA c1cc2nc[nH]c2c(NC[C@H]2CCCCO2)n1 714227046 SKZIVWOCIYGUOC-SECBINFHSA-N 232.287 1.939 0 50 BDAA O=C1NC(=O)/C(=C\c2c(F)cccc2Cl)N1 72863 AMBGAORSDPLOIA-XBXARRHUSA-N 240.621 1.659 0 50 BDAA COc1cc(C=O)ccc1OC(=O)C1CC1 151901 ZHAOJSWBZLZTFK-UHFFFAOYSA-N 220.224 1.823 0 50 BDAA in-vitro CNC(=O)c1cc(OC)c(OC)cc1OC 496890 NIBHJKOOTLMWHX-UHFFFAOYSA-N 225.244 1.072 0 50 BDAA COc1cc(OC)c2nc(N)sc2c1 556363 QAOYBHURRQZAGR-UHFFFAOYSA-N 210.258 1.896 0 50 BDAA in-vitro O=C(O)C1CCN(Cc2cccnc2)CC1 1503112 TVWPPUXVVVXIDU-UHFFFAOYSA-N 220.272 1.378 0 50 BDAA in-vitro O=C(O)c1ccc(Br)cc1O 1701222 FYAKLZKQJDBBKW-UHFFFAOYSA-N 217.018 1.853 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CCc2cncn2C1=O 306845791 HKIKWNQMRPTRCD-UHFFFAOYSA-N 237.259 1.644 0 50 BDAA in-vitro COc1cccc(C=O)c1OCCN(C)C 6681931 RSBAQYRFUAYLDM-UHFFFAOYSA-N 223.272 1.448 0 50 BDAA in-vitro COc1ccc(CNCC(C)(C)CN)cc1 258690125 FTRDTJMYLLPQDI-UHFFFAOYSA-N 222.332 1.770 0 50 BDAA CC(=O)Nc1cccc(Br)n1 26896422 AZKOTMZRXXAOOB-UHFFFAOYSA-N 215.050 1.803 0 50 BDAA in-vitro CCCC[C@H](COC)NC(=O)[C@@H]1C[C@@H]1C(=O)O 262377219 HRBZRHKMXRDYKY-BBBLOLIVSA-N 243.303 1.029 0 50 BDAA C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1CO 35570890 QNVPXIMDUBAIPY-RKDXNWHRSA-N 215.293 1.482 0 50 BDAA in-vitro Cc1cc(C(=O)N2CCCN(C)CC2)c(C)o1 6700186 PHUKQKLHRUNLDC-UHFFFAOYSA-N 236.315 1.674 0 50 BDAA CC(=O)Nc1cc(N)ccc1N1CCOCC1 12379575 VJYYVZPAUQZQJT-UHFFFAOYSA-N 235.287 1.064 0 50 BDAA CC(C)[C@H]1OCC[C@@H]1C(=O)Nc1ccc(=N)[nH]c1 422778155 AGUDNOYIECXZDK-CMPLNLGQSA-N 249.314 1.494 0 50 BDAA CC(C)(C(=O)NCc1ccno1)C(F)F 331000267 JTBDVOICTLRADE-UHFFFAOYSA-N 218.203 1.582 0 50 BDAA O=C(NCc1ccncc1)c1cc(F)c[nH]1 334181677 DIKAEWZQGDBPEM-UHFFFAOYSA-N 219.219 1.479 0 50 BDAA CCCc1nnn(Cc2ccc(C(=O)O)cc2)n1 952879985 BAGUSTCZQXIMTR-UHFFFAOYSA-N 246.270 1.372 0 50 BDAA O=C(N1CC(CC(F)F)C1)C(F)(F)F 819729562 KIHCJVCGUNVDRV-UHFFFAOYSA-N 217.137 1.662 0 50 BDAA CCN(c1ccccc1)S(=O)(=O)N(C)C 30846 WHIVWGNXHMBNBP-UHFFFAOYSA-N 228.317 1.319 0 50 BDAA O=C(NO)Nc1ccc(Br)cc1 396739 QFELVVGTIKGYJL-UHFFFAOYSA-N 231.049 1.960 0 50 BDAA in-vivo C[C@@H]1CCCCN1c1ccc(N)cc1C(N)=O 472333 ATQZVNGWOGNJEU-SECBINFHSA-N 233.315 1.747 0 50 BDAA O=C(O)CCn1c(CO)nc2ccccc21 837486 PFJKYWHOQRJTOU-UHFFFAOYSA-N 220.228 1.003 0 50 BDAA Cc1nc(N)oc1[C@H](O)c1ccccc1 1400772 FASVISFMVZDJNP-SECBINFHSA-N 204.229 1.647 0 50 BDAA Cc1cc2oc(N)c(C=O)c(=O)c2cc1C 1081182 VHPOBVWIUYMENY-UHFFFAOYSA-N 217.224 1.805 0 50 BDAA N[C@H](CC(=O)O)Cc1ccc(Cl)cc1 2385921 LCYHDQUYYVDIPY-VIFPVBQESA-N 213.664 1.685 0 50 BDAA CNCc1cc(OC)c(OC)c(OC)c1 2569765 LFULMNRPABTDDQ-UHFFFAOYSA-N 211.261 1.432 0 50 BDAA CC[C@@H]1COCc2nnc(-c3ncoc3C)n21 2356169272 OIPWJGQODVAQPF-MRVPVSSYSA-N 234.259 1.723 0 50 BDAA COc1ccc(C(=O)N[C@H](C)[C@@H]2CCCO2)cc1 6726938 SEUZYPKNGWQYLX-MFKMUULPSA-N 249.310 1.993 0 50 BDAA C[C@H](C(=O)NC1(C(=O)O)CC1)c1cccs1 133823856 RZIMQPIRJHCXAA-ZETCQYMHSA-N 239.296 1.585 0 50 BDAA O=C1CCCN1Cn1nnc2ccccc21 5520532 SHDKBRLVIQASEB-UHFFFAOYSA-N 216.244 1.011 0 50 BDAA COc1cc(-c2nc(C3CC3)n[nH]2)nc(OC)n1 65459862 SHXTWQUZTYDNOB-UHFFFAOYSA-N 247.258 1.156 0 50 BDAA C[C@@H](CO)NCc1cccc(CN2CCCC2)c1 65528085 IEIIQSMREJIKOX-ZDUSSCGKSA-N 248.370 1.753 0 50 BDAA C=COC(=O)[C@H](C)N1C(=O)c2ccccc2C1=O 66299 FJDKQXNNCZPHPL-QMMMGPOBSA-N 245.234 1.358 0 50 BDAA CCOc1nc(Br)cnc1N 39263596 SZVPSYHZBDHGGE-UHFFFAOYSA-N 218.054 1.220 0 50 BDAA in-vitro O[C@H](CNCCc1ccccn1)C(F)(F)F 4053433 PIILXKJHIKQKAF-SECBINFHSA-N 234.221 1.137 0 50 BDAA CCCCNC(=O)N[C@H](C)C1=CCN(C)CC1 357763332 RBKGPSXOQYSEMV-LLVKDONJSA-N 239.363 1.736 0 50 BDAA C[C@@H]1C[C@@H](O)CCN1C(=O)OC(C)(C)C 39109649 RCXJVQLRZJXWNM-BDAKNGLRSA-N 215.293 1.767 0 50 BDAA CC(C)(C)OC(=O)NCCc1csc(N)n1 35287461 IIILZIJRVHFCGL-UHFFFAOYSA-N 243.332 1.793 0 50 BDAA O=C(NCC(F)F)Nc1ccc(F)cn1 122291922 PADZLDNELCVUOJ-UHFFFAOYSA-N 219.166 1.607 0 50 BDAA CC1(C)[C@H](C(=O)O)[C@H]1C(=O)Nc1nccs1 79124164 LYWNCSZRGOAWHN-WDSKDSINSA-N 240.284 1.438 0 50 BDAA Cn1ccnc1NC(=O)CC1CC(F)(F)C1 334824778 PXSGLRUITHMTEO-UHFFFAOYSA-N 229.230 1.794 0 50 BDAA Cn1cnc(C(=O)N2CCC[C@@H](C3CC3)C2)n1 329581769 QDNCBVIXPLJDFJ-SNVBAGLBSA-N 234.303 1.077 0 50 BDAA CCS(=O)(=O)C1CN(C(=O)OC(C)(C)C)C1 216708452 VWIMJKGQSVGSGH-UHFFFAOYSA-N 249.332 1.040 0 50 BDAA COC(=O)c1cc(Cl)cc(CO)n1 34223816 VOHMXHMSILAEDI-UHFFFAOYSA-N 201.609 1.014 0 50 BDAA Fc1cccnc1SC[C@H]1COCCO1 336265808 VLHANDNDBGSWGZ-MRVPVSSYSA-N 229.276 1.728 0 50 BDAA CO[C@@H](C)C(=O)NC1CCC(F)(F)CC1 334302939 FJHDWFSEPIZXFL-ZETCQYMHSA-N 221.247 1.715 0 50 BDAA CCOC(=O)c1ccc(N)c(C(=O)OCC)c1 82005844 JWELZQZRNUOFHS-UHFFFAOYSA-N 237.255 1.622 0 50 BDAA O=C(Cc1cccnc1)NCCc1nccs1 82269857 SNBXRWPFPCIGDF-UHFFFAOYSA-N 247.323 1.440 0 50 BDAA C[C@H](NC(=O)CCc1cnccn1)C(F)(F)F 288618368 OAMYFCHZUKRLAH-ZETCQYMHSA-N 247.220 1.476 0 50 BDAA NS(=O)(=O)CC[C@@H]1CCc2ccccc21 144468854 ZSFJCCBRANSLIL-JTQLQIEISA-N 225.313 1.395 0 50 BDAA CC1(C)CN(C(=O)C2CCC2)CC[C@]1(C)O 91462230 TUUJOHQKDBMRJW-ZDUSSCGKSA-N 225.332 1.796 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2C[C@H]1C[C@H]2CO 299888860 FZSNTGVWRIIJNL-UTLUCORTSA-N 227.304 1.624 0 50 BDAA in-vitro CC[C@H](NC(=O)C1(C)COC1)c1ncccc1C 534581484 UTPXKAYSPOHTEK-NSHDSACASA-N 248.326 1.994 0 50 BDAA Cc1cc(C(=O)N2CC(N)C2)c(C)cc1Cl 2325801282 AOPOLPMTCNSGDI-UHFFFAOYSA-N 238.718 1.740 0 50 BDAA Cc1c(C(=O)N2CCC[C@H](O)CC2)ccn1C 584894361 LHEXPLOVUVUDGS-NSHDSACASA-N 236.315 1.321 0 50 BDAA COC(=O)C1CN(c2cnc3ccccc3n2)C1 1337325861 SKYDKQUCPCZNQK-UHFFFAOYSA-N 243.266 1.239 0 50 BDAA CC(C)Cc1nc(N)nc(CC(C)C)n1 958528812 CBPXLGBYPVOGSM-UHFFFAOYSA-N 208.309 1.851 0 50 BDAA NNc1cc(Br)cc2[nH]ncc12 95495977 KTUIWXXULJERGH-UHFFFAOYSA-N 227.065 1.611 0 50 BDAA in-vitro COc1cc(C=O)c(Br)cn1 79066735 GSHIHNCXBSQCLM-UHFFFAOYSA-N 216.034 1.665 0 50 BDAA in-vitro C=CC(=O)NCc1cnccc1C(F)(F)F 700837302 UUUVYAVDUVVZSS-UHFFFAOYSA-N 230.189 1.903 0 50 BDAA CNC(=O)c1sc(Nc2cccnc2)nc1C 169974515 IUIXIAZBADPVKI-UHFFFAOYSA-N 248.311 1.950 0 50 BDAA CN(CCn1ccnn1)Cc1ccc(F)cc1 170604862 HEKGYGLDFNMQDQ-UHFFFAOYSA-N 234.278 1.549 0 50 BDAA O=C(N[C@H]1CCC[C@@H]1O)c1cc2cccnc2[nH]1 634415037 CXVAATWGRIQZHR-ONGXEEELSA-N 245.282 1.206 0 50 BDAA CCn1cc(NC(=O)[C@@H]2CCCO[C@@H]2C)cn1 188600408 PSALKZFAZUHIOS-MWLCHTKSSA-N 237.303 1.657 0 50 BDAA CCc1cccc(OCCn2ncccc2=O)c1 195422586 FQQIIRQXVBRWJW-UHFFFAOYSA-N 244.294 1.885 0 50 BDAA Nc1cccc(-c2ccccc2CO)n1 65381510 QYVYXWZPFTVPOW-UHFFFAOYSA-N 200.241 1.823 0 50 BDAA O=C(NCCF)c1cc2ccccn2c1 571723547 GOPKLDHNWPUDEB-UHFFFAOYSA-N 206.220 1.639 0 50 BDAA COc1nccnc1NCc1csc(N)n1 1529191246 VPVTWMQARVPPQS-UHFFFAOYSA-N 237.288 1.136 0 50 BDAA CC=CCOC(=O)CCc1nc(C2CC2)no1 1857533304 PHOKJWCPGSVPIX-UHFFFAOYSA-N 236.271 1.999 0 50 BDAA O=C(N[C@H]1CCCCCC[C@@H]1O)c1cc[nH]c1 1857677845 OOFWNDNLYXLLGE-RYUDHWBXSA-N 236.315 1.828 0 50 BDAA O=C(O)C[C@@H]1CC2(CCOCC2)CO1 606275392 VCGFVLLIKRSQOK-MRVPVSSYSA-N 200.234 1.047 0 50 BDAA C=CC(=O)N[C@H]1C[C@H](NC(=O)OC(C)(C)C)C1 1875369920 QGQJFRXXAPRIGP-KYZUINATSA-N 240.303 1.344 0 50 BDAA C=CC(=O)NC[C@@H]1CCC[C@@H](C(F)(F)F)O1 1120553600 GFSLEEAMXMMGSW-YUMQZZPRSA-N 237.221 1.789 0 50 BDAA CCOC(=O)CCNC(=O)/C=C/c1ccco1 2288667 RHRKFMNPEHCKRC-AATRIKPKSA-N 237.255 1.362 0 50 BDAA CCOC(=O)[C@@H](CCOC)c1cccnc1 1772574342 YJRYLQKCMYANCA-NSHDSACASA-N 223.272 1.765 0 50 BDAA CCN(CC(=O)O)c1ccccc1C(=O)O 5927438 HWURWIWEIFEWDZ-UHFFFAOYSA-N 223.228 1.296 0 50 BDAA C=C(Oc1cccc(C(=O)O)c1)C(=O)O 13435098 HGVAHYJMDVROLE-UHFFFAOYSA-N 208.169 1.362 0 50 BDAA biogenic,in-vitro CNS(=O)(=O)c1csc2ccccc12 150142178 ZNKWLBURUYIPNI-UHFFFAOYSA-N 227.310 1.809 0 50 BDAA O=C(c1ccc2cc[nH]c2c1)N1CCNCC1 153979 USRKDEZHNHRTIB-UHFFFAOYSA-N 229.283 1.213 0 50 BDAA in-vitro C[C@H](C(=O)O)N(C)C[C@H](O)c1cccc(F)c1 817772043 GPEGQIDDWLQBME-KCJUWKMLSA-N 241.262 1.264 0 50 BDAA NC[C@H](Cc1ccc(Cl)cc1)C(=O)O 11979190 DHPVJZGGWAJJBV-QMMMGPOBSA-N 213.664 1.542 0 50 BDAA in-vitro Cn1nc(CO)c2c1CCC(F)(F)C2 1857783142 UIBIAODRSQNMDE-UHFFFAOYSA-N 202.204 1.036 0 50 BDAA C=CC(=O)NCC1CC2(CCOCC2)C1 1875367961 DFNWOLZJOXJLTM-UHFFFAOYSA-N 209.289 1.495 0 50 BDAA CC1(C)O[C@@H]2[C@H]3C[C@H](C(=O)O)[C@@H](C3)[C@H]2O1 1772718124 UPTFOLCCJKRLIA-SYHAXYEDSA-N 212.245 1.247 0 50 BDAA O=C(NCC[C@H]1CCOC1)c1ccoc1 344332870 VURRCTXAIJUNJF-VIFPVBQESA-N 209.245 1.436 0 50 BDAA CN1CCC(N2CC(Oc3ccccc3)C2)CC1 584891733 LAQCUCOCCAAAED-UHFFFAOYSA-N 246.354 1.844 0 50 BDAA O=C1CCCN2C(=O)c3ccccc3[C@@H]2O1 1857781924 HAGSNSDYQXENGG-LBPRGKRZSA-N 217.224 1.478 0 50 BDAA O=C(COC1CC1)Nc1ccn2nccc2c1 2325767763 WHLFNJPVHDUQCW-UHFFFAOYSA-N 231.255 1.452 0 50 BDAA O=C1COc2cc(/C=C/[C@@H]3CCOC3)cnc2N1 2325792036 XMGCDOHRJRWQMA-GPYPMJJRSA-N 246.266 1.462 0 50 BDAA COc1ccc(C)cc1NC(=O)Nn1cnnc1 611720 WMVVWYCMGLIOCC-UHFFFAOYSA-N 247.258 1.371 0 50 BDAA CCN(CC)C(=O)CCC(=O)N(CC)CC 1592747 AKBQMZHYZAGQOK-UHFFFAOYSA-N 228.336 1.503 0 50 BDAA CC(=O)CSc1nc2n(n1)CCCCC2 2546657 XJYWKPJHQRBUEL-UHFFFAOYSA-N 225.317 1.686 0 50 BDAA CNC(=S)N1CCN(C2CCCCC2)CC1 3017626 LXGONQGXAXXKDH-UHFFFAOYSA-N 241.404 1.441 0 50 BDAA CC(C)c1ccc(CNc2nn[nH]n2)cc1 4897471 OMIWSLXTEIPDGE-UHFFFAOYSA-N 217.276 1.935 0 50 BDAA O=C1Nc2c(Cl)cccc2C12OCCO2 8019942 HYDXQIJMKOERDX-UHFFFAOYSA-N 225.631 1.492 0 50 BDAA CCCc1cc(=O)n2nc(C(F)(F)F)nc2[nH]1 100125476 FUOOLINLLCGZFH-UHFFFAOYSA-N 246.192 1.389 0 50 BDAA O=C(NS(=O)(=O)CC1CCCC1)C1CC1 118154401 CKIGMQFVGAOXFX-UHFFFAOYSA-N 231.317 1.033 0 50 BDAA CC1(C)O[C@@H]2OC[C@]3(COC(C)(C)O3)[C@@H]2O1 100056877 WGCOBUGUSFKJSL-FYBVGQRMSA-N 230.260 1.016 0 50 BDAA O=C1Nc2ccccc2[C@H]1C1CCNCC1 100017057 AQEMSEIARDSIFX-GFCCVEGCSA-N 216.284 1.722 0 50 BDAA Clc1nccn2nc(Br)nc12 307524022 DKZPZRXERKEHRF-UHFFFAOYSA-N 233.456 1.540 0 50 BDAA CCc1noc(-c2cccc(-n3cnnc3)c2)n1 65536611 HPCXRRWEOAZEHE-UHFFFAOYSA-N 241.254 1.880 0 50 BDAA Fc1ccc(N2CC[C@]3(CCOC3)C2)nc1 252492656 MRRHRARPYDJBJG-LBPRGKRZSA-N 222.263 1.838 0 50 BDAA CC(=O)OC[C@H]1Sc2ccccc2NC1=O 40341 IADDOIGRONETAH-SNVBAGLBSA-N 237.280 1.663 0 50 BDAA N[C@H](Cc1c[nH]c2cc(F)ccc12)C(=O)O 56394 YMEXGEAJNZRQEH-SECBINFHSA-N 222.219 1.261 0 50 BDAA biogenic,in-vitro O=C1CCC(/C=C/c2ccccc2)=NN1 1383551 BHAMKLMGLDPCFV-VOTSOKGWSA-N 200.241 1.966 0 50 BDAA C=CC(=O)OC[C@@H](O)COc1ccccc1 2539599 HHQAGBQXOWLTLL-JTQLQIEISA-N 222.240 1.156 0 50 BDAA biogenic,in-vitro CC(=O)Nc1nc(C)c(C(=O)N(C)C)s1 6254985 BFINSBVAQWLBDU-UHFFFAOYSA-N 227.289 1.112 0 50 BDAA CCC[C@@H]1C(=O)Nc2cc(C)nn2C1=O 129037519 NYBCLDCUWJZRFO-SSDOTTSWSA-N 207.233 1.200 0 50 BDAA Cc1noc([C@H]2OCC[C@H]2Cn2cccn2)n1 328617672 CZLWGAGNGBJSGL-UWVGGRQHSA-N 234.259 1.352 0 50 BDAA CNC(=O)c1cnc(-c2ccccc2)[nH]1 334156197 XRVSXZMEQPPQKN-UHFFFAOYSA-N 201.229 1.436 0 50 BDAA CCOC(=O)CCc1cc(Cl)nc(C)n1 328579489 KVANHJOPDORPIB-UHFFFAOYSA-N 228.679 1.934 0 50 BDAA O=c1ccccn1CCCn1ccccc1=O 45027609 CSGGJEAFTZZHDG-UHFFFAOYSA-N 230.267 1.100 0 50 BDAA CN=c1cc(/C=C/C2CCCCC2)nc(N)[nH]1 426490217 LIUYAZBMGRLRBL-BQYQJAHWSA-N 232.331 2.116 0 50 BDAA Cc1nccn1[C@H](C)C(=O)NCc1cccnc1 426381393 DJDAVNRQQWHZOI-SNVBAGLBSA-N 244.298 1.464 0 50 BDAA C=CC(=O)Nc1cc(OC(F)F)n(C)n1 888098775 OJAVRUOUVMPQQB-UHFFFAOYSA-N 217.175 1.146 0 50 BDAA O=C(O)C1(c2ccc(Br)cn2)CC1 90549662 CJGBXRYQRKFSBK-UHFFFAOYSA-N 242.072 1.960 0 50 BDAA CN1CCN(c2ncnc(Cl)c2Cl)CC1 238317028 QSXRXNPHZXLJLQ-UHFFFAOYSA-N 247.129 1.535 0 50 BDAA CC(C)(C)OC(=O)N1CC(C(C)(C)CN)C1 216011357 YIGSVYJNDHDLNU-UHFFFAOYSA-N 228.336 1.838 0 50 BDAA COC(=O)C1=C(O)CN(Cc2ccccc2)C1 242548209 LDAJUXIYLHYVAL-UHFFFAOYSA-N 233.267 1.487 0 50 BDAA C[C@]1(F)CCCN(Cc2ccnc(N)c2)C1 295380015 KJQBPTDNHAMZBW-LBPRGKRZSA-N 223.295 1.988 0 50 BDAA COC(=O)[C@@]1(c2ccccc2Cl)CCNC1 260473850 HKJXNNNGPXBULZ-LBPRGKRZSA-N 239.702 1.744 0 50 BDAA C[C@H](Cn1ccnc1-c1ncc[nH]1)n1ccnc1 1940198187 SWDDGNCZOJDBMI-SNVBAGLBSA-N 242.286 1.731 0 50 BDAA O=C(O)[C@@H]1[C@H]2CC[C@@]1(c1ccncc1)C2 685939416 YJGOEWGSUQCYMG-PEXQALLHSA-N 203.241 1.834 0 50 BDAA Cc1c(CN(C)CCOCC(C)C)cnn1C 241383115 MSQDQEKPBLKNSA-UHFFFAOYSA-N 239.363 1.833 0 50 BDAA CO[C@](C)(C1CC1)[C@@H](C)Nc1ccnc(C)n1 408521382 RIOKADGFEVVCBC-RNCFNFMXSA-N 235.331 2.401 0 50 BDAA CCC(=O)[C@H]1CCCCN1S(=O)(=O)C1CC1 170598986 WYLMHIDJGYPBKZ-SNVBAGLBSA-N 245.344 1.312 0 50 BDAA Cc1csc2ncnc(N[C@@H]3CNC(=O)C3)c12 577075452 KFNIWVPLOSLBHN-ZETCQYMHSA-N 248.311 1.300 0 50 BDAA Cn1ncc2cc(C(=O)Nc3cnoc3)cnc21 673826352 DPPJBXCWNAJYKH-UHFFFAOYSA-N 243.226 1.209 0 50 BDAA CCc1ccccc1S(=O)(=O)N1CC=CC1 585114537 HXVVSVWIMROJER-UHFFFAOYSA-N 237.324 1.810 0 50 BDAA CCOCC(=O)N1CCCC[C@H]1c1ccn[nH]1 205681510 VMMIOSUEXZJGSC-NSHDSACASA-N 237.303 1.500 0 50 BDAA CCO[C@@H]1C[C@](NC(=O)OC)(C(=O)O)C1(C)C 905989352 BBUKFUJHQAKZTJ-HQJQHLMTSA-N 245.275 1.001 0 50 BDAA C[C@H]1CC[C@@H](C)N1C(=O)CC1CCNCC1 237605646 GWACRASLCJGGBZ-PHIMTYICSA-N 224.348 1.776 0 50 BDAA CN1CC[C@@H](n2ccnc2-c2nccn2C)C1 1875246262 CZQYUDKXFWJSEB-SNVBAGLBSA-N 231.303 1.160 0 50 BDAA CN1CCC(NC[C@H](O)CC(C)(C)C)CC1 216715816 QNZWMYOSKDNUTN-GFCCVEGCSA-N 228.380 1.467 0 50 BDAA in-vitro CCN(CC)C(=S)SCC(=O)O 1706936 JLMPJCQRACBHOF-UHFFFAOYSA-N 207.320 1.431 0 50 BDAA in-vitro O=C(O)c1[nH]nc2c1CCc1ccccc1-2 8739131 VWDJLWDAXLFYCO-UHFFFAOYSA-N 214.224 1.874 0 50 BDAA in-vitro O=Cc1cc2cc3c(cc2[nH]c1=O)OCO3 9356736 JHECNOLILDQPIP-UHFFFAOYSA-N 217.180 1.069 0 50 BDAA biogenic,in-vitro O=C(NOC1CCC1)[C@H]1CCCc2ccnn21 1875284384 SXRZPNSRLBMMSY-LLVKDONJSA-N 235.287 1.361 0 50 BDAA Cc1ccccc1CN1CCN(CCO)CC1 19607123 FAIGQMBNLWMZQD-UHFFFAOYSA-N 234.343 1.105 0 50 BDAA COc1cccc(/C=C2/OC(=S)N(C)C2=O)c1 4579072 VHALNCSPTFGPTA-JXMROGBWSA-N 249.291 1.810 0 50 BDAA c1cnn(CCn2ccnc2-c2cnc[nH]2)c1 1875244092 LXLOAQNLUUZYIY-UHFFFAOYSA-N 228.259 1.170 0 50 BDAA O=C(O)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1 151453 QPYOMMCYFFZXIT-SSDOTTSWSA-N 239.658 1.778 0 50 BDAA in-vitro O=C(O)[C@H]1CC=CC[C@@H]1C(=O)N1CCCC1 371574 MFFWEFPNGDBSLN-UWVGGRQHSA-N 223.272 1.276 0 50 BDAA in-vitro CCCNS(=O)(=O)c1ccc(C(=O)O)cc1 6697080 WEXMBOAZBOVQSM-UHFFFAOYSA-N 243.284 1.073 0 50 BDAA in-vitro CC(=O)N1CCC[C@@H]1[C@@H]1C[C@@H](C)CC[C@H]1O 253396794 DPAKSVREXUVEGZ-FTYKPCCVSA-N 225.332 1.794 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2CC[C@H]1C[C@H]2O 253496107 FNZOIHBLVUIGLG-KXUCPTDWSA-N 227.304 1.767 0 50 BDAA in-vitro O=C(Nc1cnccn1)c1cccnc1 1055581 YQBFNKUDBBOBGF-UHFFFAOYSA-N 200.201 1.124 0 50 BDAA C[C@@]1(C(=O)O)CCCN1C(=O)Cc1ccoc1 909653136 CKGDPTGKAQYGEK-LBPRGKRZSA-N 237.255 1.288 0 50 BDAA CCc1ncc(-c2cccnc2)c(O)n1 1875303306 MVPJXNRHQMYPTL-UHFFFAOYSA-N 201.229 1.807 0 50 BDAA CC(C)c1n[nH]c(C(=O)O)c1Br 40162927 WUTSFEOMMZCXFZ-UHFFFAOYSA-N 233.065 1.994 0 50 BDAA in-vitro C[C@@H](C(=O)O)N(C(=O)[C@H]1CCCCO1)C1CC1 261933724 LTHUEYVBMAQBOY-WCBMZHEXSA-N 241.287 1.020 0 50 BDAA O=C(O)[C@H]1CCCN1c1ncnc2[nH]ccc12 263401684 JGEUAFGKVBZAKN-MRVPVSSYSA-N 232.243 1.011 0 50 BDAA C[C@@H](CO)NCCN1CCc2ccccc21 65397424 ZKCSWUCSLTZIPF-NSHDSACASA-N 220.316 1.020 0 50 BDAA CCN1C[C@H](O)[C@@H](Oc2ccc3c(c2)CCC3)C1 71773787 CJMCTUQVOBRRCK-GJZGRUSLSA-N 247.338 1.619 0 50 BDAA O[C@@H]1CC[C@H]1NC1CCC(C(F)F)CC1 335247466 DOWIVNRFBUPAJY-YDYPAMBWSA-N 219.275 1.923 0 50 BDAA CCOC(=O)c1ccc(OCC)cc1N 345702 AZTUQRRQYNPNNV-UHFFFAOYSA-N 209.245 1.844 0 50 BDAA O=C(NCC1CCCC1)c1n[nH]c2c1COCC2 2325797254 MNHMGZQTHPYEGY-UHFFFAOYSA-N 249.314 1.402 0 50 BDAA NC(=O)CSc1nccn1Cc1ccccc1 193013 OOZREFZGWLYLTM-UHFFFAOYSA-N 247.323 1.509 0 50 BDAA CN1C(=O)c2ccc(N3CCCC3)cc2C1=O 332632 BUSNFAONONZYCM-UHFFFAOYSA-N 230.267 1.513 0 50 BDAA CCOc1ccc(N2CC(=O)NC2=O)cc1 753517 GOOCIVZVHKZJKH-UHFFFAOYSA-N 220.228 1.142 0 50 BDAA CCOC(=O)C(=O)Nc1cccc(Cl)c1 2026188 ROIXZGUCSLCCRW-UHFFFAOYSA-N 227.647 1.842 0 50 BDAA Cc1ccc(OCC(=O)n2cnnc2N)c(C)c1 4197262 ICFPOVHTBCLXKX-UHFFFAOYSA-N 246.270 1.196 0 50 BDAA C[C@@H](c1ccccc1)[C@H](CC(=O)O)C(=O)O 4728586 FDXVETHETURZLC-WPRPVWTQSA-N 222.240 1.966 0 50 BDAA COc1ccc(C(=O)N[C@@H](C)[C@H]2CCCO2)cc1 6726939 SEUZYPKNGWQYLX-GXFFZTMASA-N 249.310 1.993 0 50 BDAA CC(=O)N[C@H]1C(=O)Nc2c(C)ccc(C)c21 8047617 ZZHHMDIIQWRWEL-LLVKDONJSA-N 218.256 1.433 0 50 BDAA CCCCC(=O)NCC[C@@H]1CN(C)CCO1 67871446 CMFSKACXRPVAPI-LLVKDONJSA-N 228.336 1.014 0 50 BDAA O=C1NCCc2c1ccc(Br)c2F 307600574 SQULGSZBJQBKNN-UHFFFAOYSA-N 244.063 1.874 0 50 BDAA COC(=O)c1nc(-c2ccc(F)cc2)no1 9095697 GBLWLJIQZXCXAR-UHFFFAOYSA-N 222.175 1.662 0 50 BDAA O=c1[nH]cnc2c1CCN(Cc1ccccc1)C2 21987931 NBOPLUXBZUJFHI-UHFFFAOYSA-N 241.294 1.328 0 50 BDAA COc1ccnc(-c2cnn3ccccc23)n1 118382059 KXNGVIIVQBHVOM-UHFFFAOYSA-N 226.239 1.800 0 50 BDAA CO[C@@H]1CCN(C(=O)CCOc2ccccc2)C1 170489064 TURMNLALCVQVHZ-CYBMUJFWSA-N 249.310 1.703 0 50 BDAA CNS(=O)(=O)c1c(C)cc(OC)c(C)c1C 118748140 JJJKFPBNNDYULE-UHFFFAOYSA-N 243.328 1.529 0 50 BDAA CCc1cnccc1CNC1=NCCCN1 253425446 CBHCMMLQQSJVTR-UHFFFAOYSA-N 218.304 1.083 0 50 BDAA CC(C(=O)N1CC(n2ccnn2)C1)=C1CCCC1 360338328 UBRJBVKSWWASTB-UHFFFAOYSA-N 246.314 1.552 0 50 BDAA CC1(C)NC(=O)N([C@@H]2CCCc3c[nH]nc32)C1=O 335962084 OARAAEYIFRXLOO-MRVPVSSYSA-N 248.286 1.118 0 50 BDAA CN1CC[C@@H](N2CCC[C@@H](C3CC3)C2)C1=O 335991975 JTLVXLQDXJXCPY-VXGBXAGGSA-N 222.332 1.339 0 50 BDAA CC(C)(C)OC(=O)n1cccc1C(=O)O 34200435 NRUKTXCMKFFMBR-UHFFFAOYSA-N 211.217 1.970 0 50 BDAA CC(=O)OCCC[C@@H]1CC[C@@H]1OC(C)=O 71785429 BPAZLHQHPONFPB-MNOVXSKESA-N 214.261 1.671 0 50 BDAA Cc1ccccc1[C@@H]1C[C@H]1C(=O)NCC(=O)O 237638081 MZJJRBCLBRGHRX-WDEREUQCSA-N 233.267 1.299 0 50 BDAA CN(C)c1ccc(-c2ccc(N(C)C)nn2)cn1 426501724 GHRBWGUCEPBMOT-UHFFFAOYSA-N 243.314 1.671 0 50 BDAA CN(C)C(=O)c1c[nH]c(C(F)(F)F)c1 334150570 JESMZJVHUWYMCB-UHFFFAOYSA-N 206.167 1.735 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@H](CN)[C@@H](F)C1 95629883 PWWDRFMQLZQJAY-BDAKNGLRSA-N 232.299 1.540 0 50 BDAA CCN(C(C)=O)c1ccc(NC(=O)C2CC2)cn1 617545775 WQXLMHMVNOXFLE-UHFFFAOYSA-N 247.298 1.803 0 50 BDAA CC(C)NC(=O)CCN1CC(c2ccccn2)C1 244673881 HXIYXKZNERMCFM-UHFFFAOYSA-N 247.342 1.396 0 50 BDAA CCOC(C)(C)C(=O)NCC[C@@H]1CCCOC1 633668568 DNCVUDLVUJKBQC-NSHDSACASA-N 243.347 1.734 0 50 BDAA CC(C)(C)c1n[nH]c(Br)n1 42384023 OSHVHZJPOSOHEI-UHFFFAOYSA-N 204.071 1.865 0 50 BDAA in-vitro CC(C)c1ncc(CN(C)Cc2ncon2)cn1 823719827 KMAWXKFLFXLGIL-UHFFFAOYSA-N 247.302 1.615 0 50 BDAA COc1nscc1CN(C)c1cnccn1 952995379 KCMIFQVUUXRNQQ-UHFFFAOYSA-N 236.300 1.578 0 50 BDAA CC(C)(C)OC(=O)N1C(=O)CC(=O)CC1(C)C 584880075 GMSOKQZFTCRPDW-UHFFFAOYSA-N 241.287 1.892 0 50 BDAA CC[C@H](NC(=O)c1cnn[nH]1)c1ccc(C)cn1 584888891 RVAMVYLZWNGLOU-VIFPVBQESA-N 245.286 1.389 0 50 BDAA Cc1cc2c[nH]nc2cc1[C@@H]1NCCC[C@H]1N 757216224 ZCHFYUIOTSZBTK-YPMHNXCESA-N 230.315 1.623 0 50 BDAA Cc1cnc([C@](O)(CCN)C(F)(F)F)o1 1772715954 CHQPCGRRQFSSRH-SSDOTTSWSA-N 224.182 1.082 0 50 BDAA CC[C@H](Sc1cnn[nH]1)C(OC)OC 408522914 NGZFVVAFNZODFK-LURJTMIESA-N 217.294 1.294 0 50 BDAA CC(C)(C)OC(=O)N1CCC(=CCN)CC1 165402992 JAJLWEPCPOETBC-UHFFFAOYSA-N 226.320 1.902 0 50 BDAA CC[C@@H]1OCCC[C@@H]1C(=O)Nc1ccn(C)n1 277748177 IYPVWQZCNXJPRU-UWVGGRQHSA-N 237.303 1.564 0 50 BDAA C=CC(=O)N1CCC[C@H]1[C@@H]1CCCCO1 725634698 GXRSLRVOCIVZTN-QWRGUYRKSA-N 209.289 1.733 0 50 BDAA NC(=O)c1c[nH]nc1[C@H]1CCCCN1CC1CC1 780035296 MMWHPLGBWSNZOG-LLVKDONJSA-N 248.330 1.446 0 50 BDAA CC[C@@H](COC)Sc1nc2cncnc2[nH]1 1857532336 HUBIORKUYCFQGF-ZETCQYMHSA-N 238.316 1.870 0 50 BDAA CCc1nc([C@H]2CCn3ncnc3C2)n(CC)n1 1857670898 IEDBAMKSEFIGBV-VIFPVBQESA-N 246.318 1.182 0 50 BDAA Cc1cc(N2CCNCC2)c2ccccc2n1 84212 XYBLCORUTWKJOI-UHFFFAOYSA-N 227.311 1.953 0 50 BDAA in-vitro O=C(O)c1cn2c3c(cccc3c1=O)CC2 210363 KEWPFFOUNDGKAH-UHFFFAOYSA-N 215.208 1.256 0 50 BDAA in-vitro OCCSc1nc2cnccc2s1 702984837 MSBLJIYQXQUKHN-UHFFFAOYSA-N 212.299 1.776 0 50 BDAA CC(C)C(=O)Nc1ccc(C(=O)O)cc1 3597303 OMWFUEUNNVEJQA-UHFFFAOYSA-N 207.229 1.979 0 50 BDAA in-vitro CCn1nccc1[C@H](C)NCc1ccon1 1875285754 YDULMLAULRVHNE-VIFPVBQESA-N 220.276 1.742 0 50 BDAA C[C@H](c1ccccc1F)N1CCNCC1 22120800 UIJNEACQJVSKLI-SNVBAGLBSA-N 208.280 1.792 0 50 BDAA in-vitro C[C@H](NC(=O)COc1ccccc1)[C@@H]1CCCO1 12383276 FCPPGHJYOKTRPP-AAEUAGOBSA-N 249.310 1.749 0 50 BDAA CCN1CCN(c2ccc(C(=O)O)cc2)CC1 2563848 UJKUGZAMAKCYKG-UHFFFAOYSA-N 234.299 1.527 0 50 BDAA in-vitro O=C(O)c1cnc(Cl)cc1C(=O)O 2524988 LVQPMCFUDXELIS-UHFFFAOYSA-N 201.565 1.131 0 50 BDAA in-vitro O=C(c1cc(-c2ccco2)on1)N1CCOCC1 425676 BJOAOSBMOBDHTE-UHFFFAOYSA-N 248.238 1.407 0 50 BDAA O=C(NOC1CCC1)C1(c2cccnc2)CC1 836799162 FUGMFYCLXVVYGN-UHFFFAOYSA-N 232.283 1.714 0 50 BDAA OC[C@@]12CC[C@]1(CO)CN(Cc1ccccc1)C2 1875272551 DUSNYKGVVOJQAF-GASCZTMLSA-N 247.338 1.253 0 50 BDAA CC(C)NC(=O)c1n[nH]c2c1C[C@H](C)O[C@@H]2C 1875392608 KGYBPFLBPNPNNS-JGVFFNPUSA-N 237.303 1.570 0 50 BDAA C=CC(=O)NCCc1cnc(-c2ccccc2)[nH]1 1875376530 ZXSVIBSWDXBTKW-UHFFFAOYSA-N 241.294 1.921 0 50 BDAA COCc1cc(NCc2ncc(C)[nH]2)ncn1 894790495 NSHYAFZXUJKRFY-UHFFFAOYSA-N 233.275 1.267 0 50 BDAA CC(C)Cc1nc([C@H]2CCO[C@H]2C)n[nH]1 1776005384 IJCWSAFXWITMGB-IUCAKERBSA-N 209.293 1.896 0 50 BDAA COC(=O)c1cnc(N)nc1-c1ccc(F)cc1 38537284 OLAPAXBLTBUSJJ-UHFFFAOYSA-N 247.229 1.652 0 50 BDAA in-vitro C[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1O 40443117 ADHBFIMXBSFQLJ-RKDXNWHRSA-N 215.293 1.624 0 50 BDAA in-vitro O=C(c1cc(F)n[nH]1)N(C1CC1)C1CC1 2325780634 DDDMJZSSQMERFO-UHFFFAOYSA-N 209.224 1.316 0 50 BDAA O=C(O)c1nccnc1C(=O)Nc1ccccc1 147572 XJKPOZAGQSHUST-UHFFFAOYSA-N 243.222 1.427 0 50 BDAA Cc1cccc(NC(=O)CNC(=O)C(C)C)c1 255607 OQZUIAIQMPHJDZ-UHFFFAOYSA-N 234.299 1.706 0 50 BDAA COc1ccc([C@H](C)NC(C)=O)cc1OC 450835 XAXJNHQJMROLIE-QMMMGPOBSA-N 223.272 1.901 0 50 BDAA COc1cc(OC)cc(C2=NCCN2)c1 616438 JRZQWZPFSMSEPK-UHFFFAOYSA-N 206.245 1.054 0 50 BDAA Cc1noc(C)c1C(=O)N[C@@H](C)[C@H]1CCCO1 1053289 JYVXTLDEXZYELT-OIBJUYFYSA-N 238.287 1.589 0 50 BDAA CCOCCOC(=O)C(Cl)(Cl)Cl 2556941 LEGOWVFXOHMHKG-UHFFFAOYSA-N 235.494 1.936 0 50 BDAA c1cnc2c(c1)O[C@H]1CCN3CC[C@@]1(C2)C3 3966685 SUPRUPHAEXPGPF-QWHCGFSZSA-N 216.284 1.481 0 50 BDAA investigational CCOc1ccc([C@@H](CC(=O)O)C(=O)O)cc1 4964273 QAQVLIIHZKSAHT-SNVBAGLBSA-N 238.239 1.728 0 50 BDAA CC(C)(C)OC(=O)N[C@H]1C[C@](C)(O)C1 102237396 MDBARZYXJRKEAH-WKFQBHICSA-N 201.266 1.425 0 50 BDAA CCn1nc(CNc2ccc(C)cc2)[nH]c1=O 65363266 AROGLQRCKWVZLI-UHFFFAOYSA-N 232.287 1.512 0 50 BDAA COc1cc(C[C@H](C)N)cc(OC)c1OC 1668943 WGTASENVNYJZBK-QMMMGPOBSA-N 225.288 1.602 0 50 BDAA biogenic,in-man CCn1cncc1CN(C)[C@@H]1CCCC[C@H]1O 252921928 HUQAJFZYBIBIJL-CHWSQXEVSA-N 237.347 1.638 0 50 BDAA COC(=O)N[C@H](CCc1ccccc1)C(=O)O 30834339 BAFWWCWWCIJIKN-SNVBAGLBSA-N 237.255 1.428 0 50 BDAA biogenic,in-vitro C=CC(=O)N1CCOC[C@@H]1c1cccn1C 328594262 KURGWABDDKHCIC-LLVKDONJSA-N 220.272 1.111 0 50 BDAA CCC(=O)N1C[C@H](NC(C)=O)Cc2ccccc21 366689732 MQHGRHQKPYSZPV-GFCCVEGCSA-N 246.310 1.490 0 50 BDAA COc1cccc(-c2ccnc(N)n2)c1 36047766 ZLLWVWJXTPKEQM-UHFFFAOYSA-N 201.229 1.734 0 50 BDAA in-vitro O=C1C[C@@H](SC2=NCCS2)CO1 36646364 QGDUIMKEMJUQMC-RXMQYKEDSA-N 203.288 1.138 0 50 BDAA O=C(O)[C@@H](/C=C/c1ccccc1)N1CCOCC1 35287474 OPCJIPPCYHIRCL-KTRBRXNASA-N 247.294 1.485 0 50 BDAA O=C1c2ccncc2C(=O)N1c1ccc(O)cc1 71336828 MXFUVJSPJIKCST-UHFFFAOYSA-N 240.218 1.588 0 50 BDAA CCCN1CCN(C(=O)OC(C)(C)C)CC1=O 96032225 HHYIKSGSIARWAE-UHFFFAOYSA-N 242.319 1.476 0 50 BDAA Cc1nc(Cn2nccn2)n(C2CCCCC2)n1 96150755 KYFKNIZQZMGVTA-UHFFFAOYSA-N 246.318 1.732 0 50 BDAA O=C1CCc2ncc(Br)cc21 95642488 ITOQDFKOUQIHIB-UHFFFAOYSA-N 212.046 1.973 0 50 BDAA COCc1c(O)c(C)cc(C(C)=O)c1O 238786485 GKRZTNJKOXOWDK-UHFFFAOYSA-N 210.229 1.755 0 50 BDAA Cc1[nH]nc(Cl)c1C(=O)N[C@H](C)C1CC1 899981565 AKFLMPNCQYKJMB-RXMQYKEDSA-N 227.695 1.900 0 50 BDAA O=C(C[C@@H]1CCOC1)NCc1cscn1 351741957 ZWIKJISGSVBPNN-QMMMGPOBSA-N 226.301 1.186 0 50 BDAA NC(=O)c1ccnc(Cl)c1Br 263623390 HAUQVBAAZVDBDZ-UHFFFAOYSA-N 235.468 1.596 0 50 BDAA Cc1cc(C)cc(N2CCNCC2=O)c1 54954874 MVWABUWWMXFSRP-UHFFFAOYSA-N 204.273 1.240 0 50 BDAA in-vitro CC[C@H](N[C@@H]1[C@@H]2CCO[C@@H]2C1(C)C)C(=O)OC 192851490 KMAHXHJGBDQDKV-MMWGEVLESA-N 241.331 1.341 0 50 BDAA CNC(=O)c1ccc(Br)nc1 38536912 JHFJFJHQZAIQLE-UHFFFAOYSA-N 215.050 1.204 0 50 BDAA in-vitro N[C@@H]1C[C@@H]2C[C@H](C(=O)N3CCC(F)CC3)C[C@@H]21 1615000682 BLXTWWBAGSKSRQ-FSZOTQKASA-N 240.322 1.320 0 50 BDAA Cc1ccccc1Nc1nc(=O)c(C)n[nH]1 19791856 RSOTYHKDQPJEQS-UHFFFAOYSA-N 216.244 1.525 0 50 BDAA CCN1CCC[C@H]1Cn1cnc2cc[nH]c2c1=O 1857676124 CUADZQLRTWRGDA-JTQLQIEISA-N 246.314 1.209 0 50 BDAA Cc1cc(/C=C2/NC(=O)N=C2O)c(C)n1C 444329 DYOXCSCRKLLVMT-WEVVVXLNSA-N 219.244 1.663 0 50 BDAA O=C(c1cc2sccc2[nH]1)N1CCNCC1 114198369 YRUDQYIVGYAUCP-UHFFFAOYSA-N 235.312 1.275 0 50 BDAA Brc1cnc(-n2ccnc2)nc1 8700540 SCDMEQDXMQROEY-UHFFFAOYSA-N 225.049 1.425 0 50 BDAA in-vitro O=Cc1ccc(N2CCC(CO)CC2)cc1 8730227 FMFVJLCTVMBVMX-UHFFFAOYSA-N 219.284 1.708 0 50 BDAA in-vitro Nc1cc(CO)ccc1I 238665208 BOPXDUYPYZJACY-UHFFFAOYSA-N 249.051 1.366 0 50 BDAA in-vitro CN[C@H]1CCCN(C(=O)OC(C)(C)C)C1 12955200 XRRRUOWSHGFPTI-VIFPVBQESA-N 214.309 1.605 0 50 BDAA in-vitro CN(C)CCNC(=S)Nc1ccccc1 16163134 UTPHDUQSIDZRRH-UHFFFAOYSA-N 223.345 1.535 0 50 BDAA CCOC(=O)c1nc(Cl)c2cccn2n1 30678446 WRARSQVGYXYTRF-UHFFFAOYSA-N 225.635 1.559 0 50 BDAA in-vitro O=C(O)CC1CCC2(CC1)OCCO2 34466948 RDZCSTLPRXANJV-UHFFFAOYSA-N 200.234 1.394 0 50 BDAA in-vitro O=C(O)c1cc(Br)c2c(c1)OCO2 35577524 HLQBEIBAXJNCPT-UHFFFAOYSA-N 245.028 1.876 0 50 BDAA in-vitro OC[C@]12CNC[C@H]1CN(CC1CCCCC1)C2 1772709740 LSUMNDFHDMCHDC-UONOGXRCSA-N 238.375 1.080 0 50 BDAA c1cc(-n2cccn2)nc(-n2cccn2)c1 36456454 OMNFEFLKDQUMRN-UHFFFAOYSA-N 211.228 1.453 0 50 BDAA in-vitro CN(CC(=O)O)c1ncnc2ccccc12 11848531 VMRPOERBOGLZBB-UHFFFAOYSA-N 217.228 1.151 0 50 BDAA COc1cc2cc(C=O)c(=O)[nH]c2cc1OC 11956111 HTIOQXCYAQEVAR-UHFFFAOYSA-N 233.223 1.358 0 50 BDAA in-vitro CCc1noc(C)c1COc1cncnc1 901706927 PRFLCCXVAIXIDN-UHFFFAOYSA-N 219.244 1.914 0 50 BDAA Cc1nc(C2CCN(C)CC2)c2n1CCNC2 1775955563 FOFILFKDCNLFAL-UHFFFAOYSA-N 234.347 1.104 0 50 BDAA C[C@@H](C(=O)O)N(C(=O)c1cscn1)C1CC1 261580075 MQJOHMHUSXOJAN-LURJTMIESA-N 240.284 1.221 0 50 BDAA CCC(=O)NC[C@@H](C(=O)O)c1cccc(C)c1 2325726492 HUWOZOXVDRMBOY-LLVKDONJSA-N 235.283 1.689 0 50 BDAA C[C@@H]1c2c[nH]nc2CC[C@@H]1C(=O)N1CCC1 905375024 GCHFIDBRZIJKOD-IUCAKERBSA-N 219.288 1.308 0 50 BDAA O=C(O)[C@@]1(Cc2ccccc2)CCCN1 2527741 LIHLFIASPODZOB-LBPRGKRZSA-N 205.257 1.436 0 50 BDAA COc1ccc(O[C@H]2CCCNC2)cc1 2559470 RLOWUIOSLGWUIA-LBPRGKRZSA-N 207.273 1.826 0 50 BDAA CCCC(=O)NCc1nc2ccccc2n1C 2721242 NJNZADWOKUQMNU-UHFFFAOYSA-N 231.299 1.990 0 50 BDAA N=C1C(=O)OC[C@H]1c1ccc(Cl)cc1N 4649583 WMVIJEIDXFVLIL-ZETCQYMHSA-N 224.647 1.582 0 50 BDAA COc1ccc(OCC2OCCO2)cc1F 225450481 IAKCCIYCMXQJFE-UHFFFAOYSA-N 228.219 1.586 0 50 BDAA O=C1CCCN1c1ccc(S(=O)(=O)O)cc1 100294107 BSXYYAYAWJSCIY-UHFFFAOYSA-N 241.268 1.060 0 50 BDAA CCc1nnc(-c2ccc(CO)cc2)o1 118787885 IDXJZZBOYRBIDW-UHFFFAOYSA-N 204.229 1.791 0 50 BDAA CC[C@@H]1CN(C(=O)CCc2cccnc2)CCN1 67982011 GJAMUHTXYINCFR-CYBMUJFWSA-N 247.342 1.225 0 50 BDAA CO[C@@H](C(=O)NC1CCOCC1)c1ccccc1 65385683 RTCQGIACPAGUFP-CYBMUJFWSA-N 249.310 1.669 0 50 BDAA O=C(O)[C@H]1CC[C@@H](C(=O)N2CCCC2)C1 115791353 VEAOFUWYSHVHJK-BDAKNGLRSA-N 211.261 1.110 0 50 BDAA CN(C)/C=C/C(=O)Oc1ccc(F)cc1 1384841 JIMXLSDLPAULLJ-BQYQJAHWSA-N 209.220 1.806 0 50 BDAA O=C([C@@H]1CC12CC2)N1CCOC[C@H]1C1CCC1 335395483 ZBYGOEQOGNMELN-RYUDHWBXSA-N 235.327 1.814 0 50 BDAA Cc1ccc(NC(=O)C(C)(C)N)c(O)c1 261529581 BBRWBQAQALEDKH-UHFFFAOYSA-N 208.261 1.376 0 50 BDAA CC[C@@]1(C(=O)O)CCCN1C(=O)[C@@H]1CCCO1 157709669 YENNIIFWOKKYJE-CABZTGNLSA-N 241.287 1.021 0 50 BDAA CNc1ccc(NC(=O)[C@@H]2CCOC2)cn1 262317688 ZWJXPISWIYKCBN-MRVPVSSYSA-N 221.260 1.098 0 50 BDAA COc1ccccc1Nc1nc(N)cc(=O)[nH]1 49474018 HVYVFCTWMNBVNZ-UHFFFAOYSA-N 232.243 1.104 0 50 BDAA CCOC(=O)[C@H](C)N1C[C@@H](C)C[C@@H](C)C1 41362849 PFPWKIBAQQJFLR-AXFHLTTASA-N 213.321 1.916 0 50 BDAA CO[C@H]1CC[C@@H](S(=O)(=O)c2ccccc2)O1 43762885 DLWUDIYDJNXNNF-GHMZBOCLSA-N 242.296 1.569 0 50 BDAA Cn1cc(-c2cccc3c2OCC3)c(C(=O)O)n1 534585930 TWCPLFWYMKDBNN-UHFFFAOYSA-N 244.250 1.720 0 50 BDAA C[C@H]1CN(C(=O)OC(C)(C)C)CCC[C@@H]1N 97759071 JJWSEQIPGLDBOO-UWVGGRQHSA-N 228.336 1.981 0 50 BDAA CCN1CC(=O)N(c2ccnn2C(C)C)C1=O 181997137 WHIVANMIVVWVMA-UHFFFAOYSA-N 236.275 1.253 0 50 BDAA CNC(=O)CN(C)Cc1nc2cccc(C)c2[nH]1 252500860 TWSZGINHEIJWOW-UHFFFAOYSA-N 246.314 1.049 0 50 BDAA O=c1c2ccc(F)cc2ncn1[C@H]1CCCNC1 258004811 APGSYLJHGWBDBI-JTQLQIEISA-N 247.273 1.460 0 50 BDAA Cc1cc(-c2cnc(C(=O)O)nc2)cc(N)n1 675069467 HNCUXCONUFLPPY-UHFFFAOYSA-N 230.227 1.127 0 50 BDAA CC[C@H](C(=O)N(C)C1(COC)CC1)N(C)CC 952870074 RKZUYOVVTLYDGF-LLVKDONJSA-N 242.363 1.354 0 50 BDAA O=C(O)CCN[C@H]1CCc2c(F)cccc21 214603750 FRTVNAXHWLFYFQ-NSHDSACASA-N 223.247 1.877 0 50 BDAA Cc1cc(N2CCN(C)C(C)(C)C2)nc(C)n1 585092254 LYYJQWAHCANETF-UHFFFAOYSA-N 234.347 1.624 0 50 BDAA Cc1cccc(NC(=O)NN2CCCCC2=O)n1 585119424 HKVWIEGNDBPMBM-UHFFFAOYSA-N 248.286 1.439 0 50 BDAA OCC1(COc2ccnc(Cl)c2F)COC1 585122932 JQRBBXMFVVHSHS-UHFFFAOYSA-N 247.653 1.262 0 50 BDAA C[C@H]1CC(C)(C)C[C@H]1NCc1ncnn1C 193139645 HMXHGGOHCJIEAH-VHSXEESVSA-N 222.336 1.729 0 50 BDAA C=CC(=O)N[C@@H]1C(=O)SC12CCCCC2 1776005926 QFQULJVPHVIJHG-SECBINFHSA-N 225.313 1.634 0 50 BDAA Clc1nc2[nH]ccc2c(=NCc2cc[nH]n2)[nH]1 1875272100 CIGKOBWEPYZVLR-UHFFFAOYSA-N 248.677 1.368 0 50 BDAA N[C@H]1CCCCCC[C@@H]1C(=O)NC1CC1 150688112 AEUXIDISODZGBX-QWRGUYRKSA-N 210.321 1.563 0 50 BDAA CC(=O)CC(=O)NCc1ccc(F)cc1 283333 KXWOJMGFAXNTEB-UHFFFAOYSA-N 209.220 1.421 0 50 BDAA in-vitro COC(=O)c1cccc(-c2ncc(O)cn2)c1 115798723 HMOOJGNQBDDOPX-UHFFFAOYSA-N 230.223 1.636 0 50 BDAA Cc1c(C(=O)O)nnn1-c1ccc(F)cc1 4943151 AEXWTPJOQWLAFH-UHFFFAOYSA-N 221.191 1.413 0 50 BDAA in-vitro O=C(O)CCCOc1ccc2c(c1)OCO2 4988443 TUKIMVAQBCKDGS-UHFFFAOYSA-N 224.212 1.659 0 50 BDAA in-vitro CC[C@@H](C)n1[nH]c(=NC(=O)c2cn[nH]c2)cc1C 330702591 ZYAJRUWBKOONET-MRVPVSSYSA-N 247.302 1.560 0 50 BDAA CCc1cccc2c(=O)c(C(=O)O)c[nH]c12 8804272 HYXADUGUMNZZHQ-UHFFFAOYSA-N 217.224 1.789 0 50 BDAA in-vitro O=C(C1[C@@H]2CCC[C@@H]12)N1CC[C@H](c2nc[nH]n2)C1 333463397 MBRPDMVGRDNAOX-IVZWLZJFSA-N 246.314 1.167 0 50 BDAA CCC(=O)N[C@@H]1COCc2ccccc21 334847655 OOUFKMZJKYUSKL-LLVKDONJSA-N 205.257 1.784 0 50 BDAA COc1ccc2ncc(Cl)c(O)c2n1 147347674 BBRMUSGOTQCSET-UHFFFAOYSA-N 210.620 1.997 0 50 BDAA in-vitro Cc1nc(CN(C)CCC2CCOCC2)no1 120356541 BGOPAPULDVGQRK-UHFFFAOYSA-N 239.319 1.627 0 50 BDAA COc1ccc(C(=O)N2CCCC2)cc1OC 237557 UPRPHEYRCQEAKI-UHFFFAOYSA-N 235.283 1.940 0 50 BDAA O=C(NCCCN1CCCC1)c1ccco1 13648860 OWGHZLZQDIAHTO-UHFFFAOYSA-N 222.288 1.495 0 50 BDAA CCOC(=O)[C@@H](Cc1ccc(O)cc1)OCC 14455512 NEJJCKFYYBEQRQ-GFCCVEGCSA-N 238.283 1.903 0 50 BDAA CC[C@@H]1C[C@H](CSc2ncn[nH]2)OC1=O 18211630 SKDHAHYZAVYUTJ-RNFRBKRXSA-N 227.289 1.239 0 50 BDAA CN1C(=O)COc2cc(N)c(Cl)cc21 4100082 FKKCTBDNHWBQGZ-UHFFFAOYSA-N 212.636 1.277 0 50 BDAA CC(C)(C)OC(=O)N[C@@H]1CCCNCC1 4202944 MIYUNZAWHSSBPU-SECBINFHSA-N 214.309 1.653 0 50 BDAA in-vitro CC(C)(C)OC(=O)N[C@@H]1[C@@H]2CCCCN[C@H]21 950756086 KLSOXZVGCGFOFI-OPRDCNLKSA-N 226.320 1.652 0 50 BDAA COC(=O)c1ccc(-c2ccnn2C)c(O)c1 1875339546 OGHAOIVCMOAPIP-UHFFFAOYSA-N 232.239 1.579 0 50 BDAA C=CC(=O)N[C@H]1COc2cc(Cl)ccc2C1 888098417 DWDANBYEZCYYQJ-SNVBAGLBSA-N 237.686 1.946 0 50 BDAA Cc1cccnc1-c1nnc2n1CCCC2 887282983 LMTXREZUSANZJT-UHFFFAOYSA-N 214.272 1.985 0 50 BDAA Cc1cnc(NCc2cnn(C)c2C)nc1N 32511637 JLAJWFFEDCWCKW-UHFFFAOYSA-N 232.291 1.021 0 50 BDAA c1cnc(-c2nc3c4c(ncn3n2)CCC4)cn1 9576351 ZSZCHNJENJIMMF-UHFFFAOYSA-N 238.254 1.070 0 50 BDAA CCSc1nc2ccccc2n1CC(N)=O 32022 DSWDCDMVTNOAGB-UHFFFAOYSA-N 235.312 1.634 0 50 BDAA C[C@H]1Cc2c([nH]c3ccccc23)C(=O)N1 188550 XYSYHCDITGMJMX-ZETCQYMHSA-N 200.241 1.842 0 50 BDAA Cc1cccc(NC(=O)CSc2ncn[nH]2)c1 314208 NLVYFGVJBUOGTE-UHFFFAOYSA-N 248.311 1.844 0 50 BDAA O=C(CSC1=NCCN1)c1ccccc1 1661216 QRDCPJGNSRARCL-UHFFFAOYSA-N 220.297 1.562 0 50 BDAA in-vitro COc1cc(N)c2ncccc2c1OC 1646214 RDFZQTDLGKFDNB-UHFFFAOYSA-N 204.229 1.834 0 50 BDAA COc1cc(OC)c(C[C@H](C)N)c(OC)c1 2015683 DDGNOUVDFKXADP-QMMMGPOBSA-N 225.288 1.602 0 50 BDAA in-vitro Cn1[nH]c(-c2cc3ccccc3o2)nc1=O 2356153581 MXOVOLOUXGQRMG-UHFFFAOYSA-N 215.212 1.522 0 50 BDAA O=C(O)CCCCCCCC[C@H](O)CO 2562220 GJGWHVLBZGTEAV-JTQLQIEISA-N 218.293 1.545 0 50 BDAA Cc1ccc(C(=O)N2CCOCC2)c(F)c1F 2857609 DSXOAVFSKJNECB-UHFFFAOYSA-N 241.237 1.746 0 50 BDAA CC1(C)COC2(OC1)C(=O)Nc1ccccc12 4126157 JOPZGFLVJQSJLC-UHFFFAOYSA-N 233.267 1.865 0 50 BDAA CCc1ccc(C(=O)NCC[C@H]2CCNC2)cc1 110795696 IVMSHTALJRULCD-CYBMUJFWSA-N 246.354 1.978 0 50 BDAA CC[C@H](C)CN1CCN(c2ncccc2N)CC1 50425205 PRVHQLCHZOVZGA-LBPRGKRZSA-N 248.374 1.832 0 50 BDAA COCC(C)(C)CNC(=O)CC1CCNCC1 310330880 KANUTVRXIXHADY-UHFFFAOYSA-N 242.363 1.165 0 50 BDAA COc1cccc(CN2CCC[C@@H](CO)C2)c1 23114727 SLYINRCSXBNZCG-CYBMUJFWSA-N 235.327 1.900 0 50 BDAA Ic1ccn2nccc2n1 79031163 SRQCSPWGEZNMBW-UHFFFAOYSA-N 245.023 1.334 0 50 BDAA CC(C)OC(=O)[C@@H]1[C@H](C)C[C@@]2(C)C[C@H]1C(=O)O2 504009968 ATRYNTYJVRXRKI-PRFIWBCESA-N 240.299 1.916 0 50 BDAA biogenic C[C@@H]1CN(CCSC(C)(C)C)C[C@@H](CO)O1 252499602 SCQRQNCCJODTPG-MNOVXSKESA-N 247.404 1.600 0 50 BDAA O=C(NC[C@H](O)C(F)F)OCc1ccccc1 218621097 AQKIHSUGEPUAMZ-VIFPVBQESA-N 245.225 1.539 0 50 BDAA Cc1ccnc(N(C)CCc2c(C)n[nH]c2C)n1 32598097 CYQUSFRPLVZJTL-UHFFFAOYSA-N 245.330 1.804 0 50 BDAA Brc1ccc(CNC2COC2)cc1 76686640 ALRNEVWIFUXHFI-UHFFFAOYSA-N 242.116 1.938 0 50 BDAA CCCn1ncnc1Cn1nnnc1C(C)(C)C 332665173 GWASUZULPSDDID-UHFFFAOYSA-N 249.322 1.020 0 50 BDAA O=C(C[C@H]1C=CCC1)N1CCO[C@H](CF)C1 335213264 HHXOUFYDIQDSTC-WDEREUQCSA-N 227.279 1.540 0 50 BDAA Cc1ccc(OS(=O)(=O)N(C)C)cc1 45929459 RIMZNKUVGXSBNT-UHFFFAOYSA-N 215.274 1.180 0 50 BDAA O=C(O)c1ccc(C(=O)N2C[C@H]3CCC[C@H]3C2)o1 160131732 POMZMPXIHSPSOR-DTORHVGOSA-N 249.266 1.850 0 50 BDAA Cc1cccc2c(-c3cc(=N)[nH]c(=N)[nH]3)c[nH]c12 426406087 KEMQHGOZULTNRR-UHFFFAOYSA-N 239.282 1.758 0 50 BDAA COC(=O)c1cc2cnc(Cl)nc2n1C 238393990 RRZFQLRKQZCQIP-UHFFFAOYSA-N 225.635 1.408 0 50 BDAA C[C@@H](NC(=O)c1cncc(=O)[nH]1)C1=CCCCC1 426689198 KMLRWCXZUSHJLD-SECBINFHSA-N 247.298 1.389 0 50 BDAA CCOC(=O)c1cnn2c1NC[C@H](C)C2 232308614 SYPAUNYHHWVJBG-ZETCQYMHSA-N 209.249 1.121 0 50 BDAA CC(C)[C@H]1C=CCN1C(=O)c1[nH]cnc1C(=O)O 97272376 HQGZBPIUIQIOMN-MRVPVSSYSA-N 249.270 1.145 0 50 BDAA c1ccc(CN2CCN([C@@H]3CCCN3)CC2)cc1 601013350 NTYIEWSFWJIQFQ-OAHLLOKOSA-N 245.370 1.514 0 50 BDAA O=C1C[C@@H](C(F)(F)F)C2(CCOCC2)CN1 299805201 CMLXVNHIFXHOLC-SSDOTTSWSA-N 237.221 1.482 0 50 BDAA Cc1nn(C)cc1NC(=O)Cc1c(C)noc1C 741192314 SKLAHPSZRUOAGP-UHFFFAOYSA-N 248.286 1.515 0 50 BDAA C=CC(=O)NCCCO[C@H]1CCCCO1 1336701091 DPLJOXPJHSSLDY-NSHDSACASA-N 213.277 1.222 0 50 BDAA O=C(Nc1cnn[nH]1)[C@H]1CC[C@H]2C[C@H]2CC1 935595001 RJVBIUJHRSLNOA-PSVAKVPMSA-N 220.276 1.570 0 50 BDAA COc1ccc(C)cc1-n1cnnc1CCN 67789537 SSZPWBLHYVCPDU-UHFFFAOYSA-N 232.287 1.086 0 50 BDAA N[C@H](CC1CC1)[C@]1(O)CCCSC1 958528848 WOPFLJWDUSPCRF-ZJUUUORDSA-N 201.335 1.372 0 50 BDAA CCOC(=O)c1ccc(S(=O)(=O)CC)cn1 90470758 SIHIRPBCEHQTAU-UHFFFAOYSA-N 243.284 1.052 0 50 BDAA in-vitro O=C([C@@H]1CCC(F)(F)C1)N1CCC[C@H](O)C1 300866954 OWOLFRDCUKDJRH-BDAKNGLRSA-N 233.258 1.405 0 50 BDAA COc1ccc2c(c1)[C@H](O)N(C(C)(C)C)C2=O 85477339 WRNVOUMBZIWSLR-LBPRGKRZSA-N 235.283 1.940 0 50 BDAA in-vitro CC[C@]1(C(=O)N(C)C[C@@H](C)COC)CCCN1 170082397 WPAFOSUDCDXRTI-DGCLKSJQSA-N 242.363 1.260 0 50 BDAA CNC(=O)C(C)(C)CN[C@@H]1CC[C@@H]2CCC[C@@H]21 707844251 ZTBHNXRLPUUJBH-SDDRHHMPSA-N 238.375 1.927 0 50 BDAA Oc1cccc(CN2C[C@H](O)[C@@H](F)C2)c1Cl 1616122996 KDYIIVMUUXCXSS-WPRPVWTQSA-N 245.681 1.560 0 50 BDAA C=CC(=O)N[C@@H]1CCCC2(CC1)OCCO2 1775999288 IDIVPACMSWDMAH-SNVBAGLBSA-N 225.288 1.364 0 50 BDAA CC[C@@H]1CC[C@H](C(=O)O)N1C(=O)OC 905993401 OFKBGBYUTJUZHV-RNFRBKRXSA-N 201.222 1.080 0 50 BDAA CCOc1ccccc1/C=C1/NC(=S)NC1=O 71603 VYXUVUXUCMEILA-VQHVLOKHSA-N 248.307 1.431 0 50 BDAA CCOC(=O)[C@H]1C(=O)NC[C@@H]1c1ccccc1 187864 QVGUCCHRJMBKNX-GHMZBOCLSA-N 233.267 1.079 0 50 BDAA in-vitro CC(=O)c1cnc(NC[C@@]2(C)CCCO2)nc1C 1704303873 KNGGFXPSJIXBKG-CYBMUJFWSA-N 249.314 1.969 0 50 BDAA Cc1ccccc1[S@@](=O)Cc1nnc(C)n1C 123419013 JFNWFWHTCDFKQM-QGZVFWFLSA-N 249.339 1.740 0 50 BDAA Cc1c(NC(=O)NC[C@H]2CC=CCC2)nnn1C 333488146 CDRLWZMDURTMAI-JTQLQIEISA-N 249.318 1.601 0 50 BDAA Fc1ccc(-c2nnn(C3COC3)n2)cc1 1875281028 LXRHDHZTGAPWFC-UHFFFAOYSA-N 220.207 1.051 0 50 BDAA O=C(NOCC1CCC1)[C@@H]1C[C@H]2CC[C@@H]1O2 856343877 CTPOOKHDBLMWHK-MXWKQRLJSA-N 225.288 1.402 0 50 BDAA CCOC(=O)c1cnn(-c2cc(C)ccn2)c1 150159976 ULQZPNRRIGIQIA-UHFFFAOYSA-N 231.255 1.752 0 50 BDAA OC[C@@H]1CNC[C@H]1c1ccc(Cl)cc1F 34927137 QDJOTQAOTNWMDE-OIBJUYFYSA-N 229.682 1.774 0 50 BDAA in-vitro CCOC(=O)COc1ccccc1OC 2149930 BZCGGCRVJFWCIW-UHFFFAOYSA-N 210.229 1.637 0 50 BDAA in-vitro O=C(O)[C@H]1CC[C@@H](C(=O)Nc2nccs2)C1 225528318 NNIRDXDNHWLQLV-RQJHMYQMSA-N 240.284 1.583 0 50 BDAA CN1CCN(C(=O)c2cccc(F)c2)CC1 22130724 KCXTZDGNFAQAQK-UHFFFAOYSA-N 222.263 1.213 0 50 BDAA CNC(=O)[C@H]1CCc2nnn(C3CCCC3)c2C1 1875269432 HTTPKUGIPDWVIE-VIFPVBQESA-N 248.330 1.244 0 50 BDAA CC[C@@H](NC(=O)/C=C/CN(C)C)c1cocn1 1875379790 WUFBOGAQAKBGFN-BRAIEQGRSA-N 237.303 1.360 0 50 BDAA COC[C@@H](O)CS[C@H]1CCSC1 1875318767 VYFNSUOPEGFYPY-SFYZADRCSA-N 208.348 1.232 0 50 BDAA Cc1c(NC2CCC2)c(C(=O)O)nn1C 1875318614 JCWKRIVFBMWJPX-UHFFFAOYSA-N 209.249 1.391 0 50 BDAA O=C(CC1CCC1)N[C@H]1C[C@@H](C(=O)O)C1 263331974 QDXFRXNCXZQTET-DTORHVGOSA-N 211.261 1.156 0 50 BDAA Cc1[nH]ncc1C(=O)N1CCOCC12CCC2 178607967 NRWCJKKGGBTGCL-UHFFFAOYSA-N 235.287 1.113 0 50 BDAA COCC[C@H]1CN(Cc2ccoc2)CCO1 670461894 IMRWDWYBBPTTTC-LBPRGKRZSA-N 225.288 1.517 0 50 BDAA CS(=O)(=O)N1CCCc2ccccc21 29620 ZOPZYWPRKRGGTC-UHFFFAOYSA-N 211.286 1.399 0 50 BDAA CS(=O)(=O)NCCc1ccc(Cl)cc1 36011 XVIAVCZGURQEAB-UHFFFAOYSA-N 233.720 1.432 0 50 BDAA Cc1cccc[n+]1CCC[n+]1ccccc1C 390900 BFMKOVIRPSGLQY-UHFFFAOYSA-N 228.339 1.969 0 50 BDAA Cn1nnnc1NCc1c(F)cccc1Cl 1061687 VSDCIULKKGWKEH-UHFFFAOYSA-N 241.657 1.615 0 50 BDAA C[C@@H](CCCC(C)(C)O)NC1CCN(C)CC1 2498850 UNSBWRMGOSOQKW-LBPRGKRZSA-N 242.407 2.000 0 50 BDAA CCc1nnc2sc(-c3ccccn3)nn12 4487538 VHZBEDBKOOSRFO-UHFFFAOYSA-N 231.284 1.810 0 50 BDAA CC(=O)NCc1nc(-c2ccccc2C)no1 4998418 TZYMSRKHJVZGPN-UHFFFAOYSA-N 231.255 1.681 0 50 BDAA O=c1[nH]c(CO)nc2c1oc1ccccc12 8579415 ZLIJLMXIWHLVFS-UHFFFAOYSA-N 216.196 1.162 0 50 BDAA biogenic C[C@H]1CN([C@H]([C@H](C)N)C(F)(F)F)C[C@@H](C)O1 133203086 TZMCARCFSUVHAG-UYXSQOIJSA-N 240.269 1.374 0 50 BDAA in-vitro C[C@H](NC(=O)/C=C\C(=O)O)c1ccccc1 100093471 YBCNEBVTRKGSFM-FUOZMLNRSA-N 219.240 1.505 0 50 BDAA O=C1C[C@H]2CCCc3ccccc3C2=NN1 113896519 MIBBXYFRYDOZLE-SNVBAGLBSA-N 214.268 1.863 0 50 BDAA CS(=O)(=O)CC(=O)c1cccc(F)c1 153888 VSVWRPDWOFICOX-UHFFFAOYSA-N 216.233 1.053 0 50 BDAA in-vitro CCOC(=O)[C@@H]1Cc2ccccc2CN1 34797573 RGHMPTHWVVRXHW-NSHDSACASA-N 205.257 1.264 0 50 BDAA C[C@H](NC(=O)c1ccccc1F)C(=O)O 4201403 WPQXEFUAUOMLQE-LURJTMIESA-N 211.192 1.029 0 50 BDAA COc1ccc(-n2ccnc2)cc1CO 35242429 VPALYPMDKHKFBE-UHFFFAOYSA-N 204.229 1.373 0 50 BDAA CC(C)(O)C(=O)C(Cl)(Cl)Cl 71773136 KTGQZBCFXSCHMJ-UHFFFAOYSA-N 205.468 1.697 0 50 BDAA C[C@@H](CN)C(=O)N1CCc2cccc(F)c21 335015053 WXBFWCHRNSDSMX-QMMMGPOBSA-N 222.263 1.310 0 50 BDAA Cc1c(NC(=O)[C@@]2(C)CC=CCC2)nnn1C 333944965 SKTUXTJYIQMHHL-LBPRGKRZSA-N 234.303 1.808 0 50 BDAA COC(=O)C(CCC=C(C)C)C(=O)OC 43214687 WMQLNHWSOHDPCD-UHFFFAOYSA-N 214.261 1.695 0 50 BDAA CC(C)(C)OC(=O)NC1CC(CC(=O)O)C1 97446512 FITPVQKCXOGZGO-UHFFFAOYSA-N 229.276 1.764 0 50 BDAA in-vitro C[C@@H]1CN(C(=O)[C@H]2C[C@@H]2C(=O)O)c2ccccc21 299749117 JHGBERVIDIBOHJ-MIMYLULJSA-N 245.278 1.857 0 50 BDAA CC(C)[C@@H]1OC[C@@]2(CO)CO[C@H](C(C)C)N12 248160489 GTGZDIASNVRNIV-ZSBIGDGJSA-N 229.320 1.044 0 50 BDAA O=C1[C@H]2[C@H]3C=C[C@H]4[C@@H]5C(=O)C[C@H]6[C@H]1[C@H]2[C@@H]([C@H]65)[C@@H]34 257355534 BCUZMZGSYPKKDL-FNPNTBTNSA-N 226.275 1.315 0 50 BDAA COC(=O)c1cnc(N)c2ccccc12 260061674 MOBWULGPNXZOIT-UHFFFAOYSA-N 202.213 1.604 0 50 BDAA CC[C@H](NCCc1nc(N)n[nH]1)C1CCCC1 534636310 KTAFUOXHLWLBEA-JTQLQIEISA-N 237.351 1.488 0 50 BDAA CN(C[C@@H]1CCC(=O)O1)CC1(CO)CCCC1 828686732 CNEICRMQLWRXIW-NSHDSACASA-N 241.331 1.177 0 50 BDAA CCOC(=O)C[C@@]12O[C@@H]1C[C@H]1OC(C)(C)O[C@H]12 498050885 YERYYLHWWCHIRT-FWSPBBIJSA-N 242.271 1.001 0 50 BDAA CNC(=O)C[C@H]1CCN(c2nc(C)cc(C)n2)C1 670449818 IGSDGRMEMRKHAD-LLVKDONJSA-N 248.330 1.056 0 50 BDAA CC(C)Cn1cnc2cc(N)ccc2c1=O 670419456 GJDBWOPPFMNBBY-UHFFFAOYSA-N 217.272 1.635 0 50 BDAA CCN(OC)C(=O)[C@H]1CSCCS1 1340196021 NPYUNRJENGHYHH-SSDOTTSWSA-N 221.347 1.245 0 50 BDAA CN1[C@H]2CC[C@H]1CC(O)([C@@H](N)c1ccccc1)C2 958527899 HYGKWJUWQYFCKK-IHRRRGAJSA-N 246.354 1.674 0 50 BDAA CC1(CNC(=O)c2nc(C3CC3)no2)CC1 631369053 WJQAGKHXPKSKFQ-UHFFFAOYSA-N 221.260 1.477 0 50 BDAA Cc1ccnc(NCC2(C(=O)O)CC2)n1 168601313 VJIHDAABYQIHAU-UHFFFAOYSA-N 207.233 1.062 0 50 BDAA CN[C@@H](C)C(=O)N1C[C@@H](C)c2ccncc21 2325888513 ZQDUJZQAHQINHV-BDAKNGLRSA-N 219.288 1.140 0 50 BDAA O=C(O)[C@@H]1CCC(=O)N1Cc1ccccc1 395921 MOHLVDJRXGVGOM-JTQLQIEISA-N 219.240 1.262 0 50 BDAA in-vitro OCc1ccccc1I 391102 WZCXOBMFBKSSFA-UHFFFAOYSA-N 234.036 1.784 0 50 BDAA in-vitro CC(C)[C@@]1(O)CN(S(=O)(=O)C(C)C)C[C@@H]1C 710003165 FKSKNZZOMSUPHO-QWRGUYRKSA-N 249.376 1.063 0 50 BDAA N[C@@H]1COc2cc(Br)ccc21 35269864 VXHJNJHULJJTSD-SSDOTTSWSA-N 214.062 1.841 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1C[C@H]2[C@H](O)C[C@H]2C1 32915148 UCFRPUSUNQPJRS-DJLDLDEBSA-N 213.277 1.234 0 50 BDAA in-vitro Cc1c(CC(=O)O)nnn1-c1ccccc1F 11888219 MJZNIEZNDUCUFE-UHFFFAOYSA-N 235.218 1.342 0 50 BDAA CCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C 13515548 VSNFQQXVMPSASB-SNVBAGLBSA-O 246.327 1.269 0 50 BDAA in-man O=Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 17208444 VWVPRWORPBEFSO-UHFFFAOYSA-N 231.207 1.112 0 50 BDAA biogenic Cc1nc(Cl)c(C(=O)O)c(Cl)n1 150322408 SVNMTZASTXZWCQ-UHFFFAOYSA-N 207.016 1.790 0 50 BDAA CC(C)c1nccn1[C@@H](C)C(=O)N1CC=CC1 1857682734 ZNNWRTSOXBPRTD-NSHDSACASA-N 233.315 1.966 0 50 BDAA Cc1nc2[nH]c(=O)[nH]c2cc1Br 5126280 MVEUCAYEKFZDEG-UHFFFAOYSA-N 228.049 1.322 0 50 BDAA in-vitro CC(=O)N[C@H](C)C(=O)N[C@@H]1C[C@H]1c1ccccc1 241795520 RZVBYDRFTUAYDM-JIMOISOXSA-N 246.310 1.183 0 50 BDAA C=CC(=O)N[C@@H]1CC[C@H]2CN(C)C[C@H]2C1 1875367284 MPKVUICHRYWGRR-HBNTYKKESA-N 208.305 1.019 0 50 BDAA C=CC(=O)N1CCC[C@@]2(CCCCO2)C1 888098863 XGZBNQKDXFLTIC-LBPRGKRZSA-N 209.289 1.734 0 50 BDAA CNC(=O)c1ccc(Br)c(OC)c1 38537163 UHZULJYJIHUYNB-UHFFFAOYSA-N 244.088 1.817 0 50 BDAA in-vitro CN(C(=O)[C@@H]1C[C@H]2C=C[C@H]1C2)[C@H]1C[C@@H](C(=O)O)C1 659230427 LPYQBXUBGZKYFP-KKJSVHSVSA-N 249.310 1.520 0 50 BDAA COC(=O)c1cc2c(OC)cc(OC)cc2[nH]1 32326 TVUJONIYWNBWPM-UHFFFAOYSA-N 235.239 1.972 0 50 BDAA biogenic CCC(=O)NC(=S)Nc1ccc(OC)cc1 341968 SJALDDZRGUEXRN-UHFFFAOYSA-N 238.312 1.918 0 50 BDAA O=C(C1CC1)N1CCN(c2ccc(F)cc2)CC1 218564 FYCKRJKFEXRNGG-UHFFFAOYSA-N 248.301 1.884 0 50 BDAA CC(C)C[C@H](NC(=O)c1ccccc1)C(=O)O 399556 POLGZPYHEPOBFG-NSHDSACASA-N 235.283 1.916 0 50 BDAA biogenic,in-vitro O=C1NC(=O)/C(=C2/C(=O)Nc3ccccc32)S1 1909793 SKRVRVSQHUZLBW-FPLPWBNLSA-N 246.247 1.333 0 50 BDAA O=C(Cc1cccs1)NCCc1c[nH]cn1 6025556 TXJOIJKOCJPSBY-UHFFFAOYSA-N 235.312 1.373 0 50 BDAA O=C(Nc1nccs1)[C@@H]1CCCc2[nH]ncc21 133906370 GFZROZWARYXLKK-SSDOTTSWSA-N 248.311 1.925 0 50 BDAA CSc1nc(=O)n(C)c(C)c1C(C)=O 22017234 ZNRLQWVNGKBVLJ-UHFFFAOYSA-N 212.274 1.013 0 50 BDAA CC(C)(C)OC(=O)N[C@H]1C[C@@H](CN)C1 101788110 ACDLXPYQWYTZLE-ZKCHVHJHSA-N 200.282 1.248 0 50 BDAA COC(=O)c1cc([C@@H]2CCCN2)ccc1OC 26470144 AXDIHIAKNYUVPD-NSHDSACASA-N 235.283 1.906 0 50 BDAA O=C1Nc2ccc([S@](=O)O)c3cccc1c23 115252981 CIFMENNVXULQMZ-UHFFFAOYSA-N 233.248 1.986 0 50 BDAA CC1(C)CCC[C@H](NCCn2ccnn2)C1 122501655 DPZGMSZWORRROB-NSHDSACASA-N 222.336 1.837 0 50 BDAA Nc1nc(Cl)nc(Nc2ccccc2)n1 405315 GTWWCOHKWIABRU-UHFFFAOYSA-N 221.651 1.851 0 50 BDAA biogenic Nc1ccc(S(=O)(=O)NC2CCCC2)cc1 874822 XNPAQSUBTOJSLM-UHFFFAOYSA-N 240.328 1.490 0 50 BDAA CNC(=O)Cc1ccc(Cl)cc1F 71376500 NSAVJQBKZYRDMP-UHFFFAOYSA-N 201.628 1.768 0 50 BDAA Nc1ccc2cc(O)cc(S(=O)(=O)O)c2c1 3844817 NWYPJANFHLUNFH-UHFFFAOYSA-N 239.252 1.374 0 50 BDAA biogenic CCc1ccc(C(=O)N2CCC[C@@H]2CNC)o1 122581194 VKAWHDVOKUUVMP-SNVBAGLBSA-N 236.315 1.666 0 50 BDAA CCOC(=O)CCN1C[C@@H](C)C[C@H](C)C1 36667739 IDIXQDLEKMHRAK-QWRGUYRKSA-N 213.321 1.918 0 50 BDAA CS(=O)(=O)N1CCO[C@H](C2CCCCC2)C1 328587473 XEBJYWCRPQNRQB-NSHDSACASA-N 247.360 1.227 0 50 BDAA CCOC(=O)c1cc(N)n(-c2ccc(F)cc2)n1 71978722 MILOBAIYUXUZQJ-UHFFFAOYSA-N 249.245 1.770 0 50 BDAA C[C@@H]1Nc2ccc(C(=O)O)cc2NC(=O)[C@@H]1C 157836285 IOXGTTCBYJXFLD-RQJHMYQMSA-N 234.255 1.773 0 50 BDAA COCc1nc([C@H]2CCOC2)cc(N2CCC2)n1 426683965 UIMKMAOGNYTRST-JTQLQIEISA-N 249.314 1.337 0 50 BDAA Cc1n[nH]c(C)c1-c1ccc(F)c(C(N)=O)c1 426530382 GYUGUATYQWLLTH-UHFFFAOYSA-N 233.246 1.932 0 50 BDAA Nc1cc(C(=O)O)cc(Br)c1F 95217895 GLQFRAJMWXKZMH-UHFFFAOYSA-N 234.024 1.869 0 50 BDAA COC(=O)[C@H]1Nc2cccc(Cl)c2O1 95093108 MWRSASWGUWGEKZ-QMMMGPOBSA-N 213.620 1.643 0 50 BDAA NS(=O)(=O)c1cc(Cl)c(F)cc1Cl 263622949 CJILQZLHKHRXGK-UHFFFAOYSA-N 244.074 1.780 0 50 BDAA CCCNC(=O)Nc1ncc(C(=O)O)s1 720018723 CNEPVKBKNVFOFT-UHFFFAOYSA-N 229.261 1.373 0 50 BDAA Cc1cccc(-n2ncnc2C2CCOCC2)n1 670442547 RBCAUTLAYDROEN-UHFFFAOYSA-N 244.298 1.865 0 50 BDAA C=CC(=O)NCc1ccc(OC)c(C(=O)OC)c1 1356509664 XSYSJZRUFONBGT-UHFFFAOYSA-N 249.266 1.284 0 50 BDAA N[C@H](C1CCCCC1)C1(O)C[C@@H]2CC[C@H](C1)N2 958528571 VIARUCQDEYOYPI-RBKKPWLPSA-N 238.375 1.540 0 50 BDAA CC(C)(C)OC(=O)N1CCC[C@@](F)(CO)C1 75824221 QBQOPNYILDXCBJ-NSHDSACASA-N 233.283 1.718 0 50 BDAA in-vitro COc1cc(C(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)nn1C 274642335 DMTFVKJUHSMYFV-LPEHRKFASA-N 249.314 1.347 0 50 BDAA Cc1noc([C@H](C)N(C)C(=O)C(C)(C)C)n1 566434161 MLPMYTYTZLOXOM-ZETCQYMHSA-N 225.292 1.944 0 50 BDAA CCCc1nc2nc3c(cn2n1)C(=O)C[C@H](C)C3 14291089 SLGLBRSFWBGTNJ-MRVPVSSYSA-N 244.298 1.842 0 50 BDAA C[C@H](CC(=O)O)c1ccc2c(c1)n(C)c(=O)n2C 227631 QOICKJSZUXNHJA-MRVPVSSYSA-N 248.282 1.455 0 50 BDAA CCOC(=O)Cc1nc(N)sc1C 8729784 SNCDTMINSVKXML-UHFFFAOYSA-N 200.263 1.139 0 50 BDAA in-vitro COC(=O)/C(C)=C/CNC(=O)[C@H](C)C1CC1 927979434 FELTXHRUKUJCKG-BNICOGTQSA-N 225.288 1.268 0 50 BDAA COC[C@@H](C)NC(=O)c1ccc(OC)cc1 5061059 NKRODYLMSJHIAG-SECBINFHSA-N 223.272 1.460 0 50 BDAA CN1C(=O)/C(=C/c2ccc(O)cc2)N=C1S 5904341 FRRWASSCHQYWRY-TWGQIWQCSA-N 234.280 1.491 0 50 BDAA CNc1c(N)c(Cl)nc(Cl)c1N 166362137 PLWPRGKDZCUGAW-UHFFFAOYSA-N 207.064 1.595 0 50 BDAA CC(=O)CCC(=O)N(Cc1ccncc1)C1CC1 203576230 JWSHIJPGSLSUAT-UHFFFAOYSA-N 246.310 1.942 0 50 BDAA CCOC(=O)c1nn2ccccc2c1C 143524696 SRNNVQZZXHHXBI-UHFFFAOYSA-N 204.229 1.819 0 50 BDAA Cc1ccc(CC(=O)N2CCN(C)CC2)cc1 19868762 GISGQCIMCOBQEI-UHFFFAOYSA-N 232.327 1.312 0 50 BDAA COC(=O)c1ccc2c(c1)NCCOC2 1857529578 QTKMONBZHYNRHB-UHFFFAOYSA-N 207.229 1.415 0 50 BDAA Cc1csc(CN[C@]23CCC[C@@H]2NCC3)n1 873230119 MHSGPKUYCZPDTG-JQWIXIFHSA-N 237.372 1.826 0 50 BDAA CCn1nccc1CNc1ccsn1 952884285 YQGNIZXZFXYLON-UHFFFAOYSA-N 208.290 1.972 0 50 BDAA COc1ccc(C=O)nc1Br 40564669 USVQCSLXWUKOGP-UHFFFAOYSA-N 216.034 1.665 0 50 BDAA in-vitro CC(C)C(=O)N1CCN(CC(F)F)CC1 129975796 UZXKOEBNAKWGDZ-UHFFFAOYSA-N 220.263 1.052 0 50 BDAA C[C@H](C(=O)O)N(C(=O)[C@@H]1CCCCO1)C1CC1 261933722 LTHUEYVBMAQBOY-SCZZXKLOSA-N 241.287 1.020 0 50 BDAA CO[C@@H](C(=O)Nc1cccc(C(=O)O)c1)C1CC1 668272462 FAKWDFJHCJXULP-LLVKDONJSA-N 249.266 1.748 0 50 BDAA OC[C@H]1CCCN(Cc2cccs2)C1 211032 KCDLXIQEVPMPMI-JTQLQIEISA-N 211.330 1.952 0 50 BDAA O=c1cc(N2CCOCC2)c2ccccc2o1 312514 YJXJQEJDZPLPTQ-UHFFFAOYSA-N 231.251 1.630 0 50 BDAA in-vivo CC(=O)Nc1nc(S)n(-c2ccccc2)n1 1513169 KZCFKUWUMHYADZ-UHFFFAOYSA-N 234.284 1.514 0 50 BDAA CN(C)CCCN1Cc2ccccc2CCC1=O 2356148124 IKUFTYNLHJDDTN-UHFFFAOYSA-N 246.354 1.913 0 50 BDAA CNC(=O)C(=O)Nc1cccc(Cl)c1 2494581 KUTSGPQSHYDZKU-UHFFFAOYSA-N 212.636 1.025 0 50 BDAA CCOC(=O)c1ccc(OC)c(OC)c1 2560582 AYYNUGSDPRDVCH-UHFFFAOYSA-N 210.229 1.881 0 50 BDAA biogenic,in-vitro Cc1ccc(S(=O)(=O)NC(C)C)cc1 2772487 NXUHAAIJVABUMJ-UHFFFAOYSA-N 213.302 1.682 0 50 BDAA O=C(O)C[C@@H]1C(=O)Nc2nc3ccccc3n21 8701460 DZTIUSDFLLKCCE-MRVPVSSYSA-N 231.211 1.004 0 50 BDAA COc1ccc(C(=O)O)cc1N1CCOCC1 8703658 YEVWGJYXIARGIB-UHFFFAOYSA-N 237.255 1.230 0 50 BDAA O=C(O)[C@H]1CNC[C@@H]1c1ccccc1F 56958695 YVTADGCUSGBFIQ-BDAKNGLRSA-N 209.220 1.213 0 50 BDAA Cc1ccc(-c2cc(NCCO)ncn2)cc1F 65396575 BGYZPXFAOALBIU-UHFFFAOYSA-N 247.273 1.995 0 50 BDAA CCN(C(=O)c1cnn(C(C)C)c1)[C@@H](C)CO 67587595 NOKLXXCYUZXDLZ-JTQLQIEISA-N 239.319 1.307 0 50 BDAA OC1CCC(/C=C\C2C[C@H](O)C[C@@H](O)C2)CC1 27644626 KBCXAMRWBZPGGN-QHYDYNGYSA-N 240.343 1.616 0 50 BDAA in-vitro Nc1ncnc2c(Br)cccc12 41474476 FOIJNKOSXGBMCY-UHFFFAOYSA-N 224.061 1.975 0 50 BDAA in-vitro CCc1cnc(C)nc1N(C)Cc1nccn1C 65384012 YLNXRJQUZVUZHG-UHFFFAOYSA-N 245.330 1.717 0 50 BDAA CCOC(=O)COc1ccsc1C(=O)OC 1395920 MGVOGNVDLGQZHF-UHFFFAOYSA-N 244.268 1.477 0 50 BDAA Cc1nc2ncccc2cc1CC(=O)O 144266733 RMFKTKQDPXQZMG-UHFFFAOYSA-N 202.213 1.565 0 50 BDAA CC(C)[C@H](C(=O)O)N(C)C(=O)OC(C)(C)C 2555057 XPUAXAVJMJDPDH-MRVPVSSYSA-N 231.292 1.963 0 50 BDAA biogenic,in-vitro CC(C)(C)OC(=O)N1C[C@@H]2C[C@@H]2[C@@H]1C(=O)O 2583125 RTWMQNSZCUYSJJ-BIIVOSGPSA-N 227.260 1.326 0 50 BDAA in-vitro COC[C@H](C)N1Cc2ccccc2C1=N 8498129 WYFLNXGASJSGFN-VIFPVBQESA-N 204.273 1.862 0 50 BDAA CN(C)C(=O)CCc1ccc(F)cc1F 155166680 UFZWBGOZKDLITG-UHFFFAOYSA-N 213.227 1.986 0 50 BDAA COCC(=O)N1CCCC[C@@H]1C(F)F 334188079 IGPTWLFTOZEIHF-SSDOTTSWSA-N 207.220 1.279 0 50 BDAA CCS[C@H](C(=O)NC[C@H](N)CC)C(C)C 449601616 ATFVKGMMXBLOBW-ZJUUUORDSA-N 232.393 1.618 0 50 BDAA CC(C)(C)OC(=O)N1CCC12CCNCC2 72194362 YQZFKXWWUMMHAH-UHFFFAOYSA-N 226.320 1.749 0 50 BDAA CN(C)c1nccc(Br)n1 44117952 NFAWNOWYQSOGHA-UHFFFAOYSA-N 202.055 1.305 0 50 BDAA CCOC(=O)CN(CCO)Cc1ccccc1 49752535 YOVFSXHYNXTVOB-UHFFFAOYSA-N 237.299 1.044 0 50 BDAA Cc1nn(C)c2oc3ccccc3c(=O)c12 44125186 MUAZLHPQLAORKV-UHFFFAOYSA-N 214.224 1.988 0 50 BDAA Cc1ccc(N)cc1N1C(=O)[C@@H]2CCCN2C1=O 45930446 FKKFQFRCDURILG-JTQLQIEISA-N 245.282 1.508 0 50 BDAA CN1C=CC(=C2N=c3ccccc3=N2)C=C1 334157009 QFLATZNEOVQJFV-UHFFFAOYSA-N 209.252 1.124 0 50 BDAA Cc1cc(C)n(Cc2nc([C@H]3CCOC3)no2)n1 96148639 XRENSDFQIUHTSD-JTQLQIEISA-N 248.286 1.435 0 50 BDAA C[C@@H](C(=O)O)C1CCC2(CC1)OCCO2 235426306 VWMSZNLQLZLFGM-MRVPVSSYSA-N 214.261 1.640 0 50 BDAA CCc1cnc(N(C)CCc2cnn(C)c2)nc1 95374330 NKRKKMPJGNJPMQ-UHFFFAOYSA-N 245.330 1.451 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H](F)[C@H](O)C(C)(C)C1 230504769 ZXQXELYTJRBLOD-IUCAKERBSA-N 247.310 1.962 0 50 BDAA CSC[C@H](C)NC(=O)N1CC(F)C1 334685250 UNZJTUSEKXGRFY-LURJTMIESA-N 206.286 1.101 0 50 BDAA Cc1nc([C@@H]2CCCN2Cc2nccs2)n[nH]1 97568803 NYURZEVYPJOLPZ-VIFPVBQESA-N 249.343 1.907 0 50 BDAA O=C1c2ccccc2C(=O)N1Cc1nccs1 162506072 UQCNXFHWUKWIQF-UHFFFAOYSA-N 244.275 1.939 0 50 BDAA C=CC(=O)NC[C@H](O)c1ccc(Cl)cc1 1865972712 QSWDZNFISVDEHB-JTQLQIEISA-N 225.675 1.676 0 50 BDAA CC(C)(C)OC(=O)NCC12CC(CO)(C1)C2 258839795 WKAJJGDMKAXWMH-UHFFFAOYSA-N 227.304 1.674 0 50 BDAA CC1(C)C(CNc2cncc(C(N)=O)n2)C1(C)C 360257164 JMYCYKRFAZUXFH-UHFFFAOYSA-N 248.330 1.670 0 50 BDAA c1onc2c1CN([C@H]1CCSC1)CC2 670473068 QEUXEKXGJKTJFH-VIFPVBQESA-N 210.302 1.538 0 50 BDAA C=CC(=O)NC[C@@]1(C)CCO[C@H]1C1CC1 1336677382 XVJNCEANFVHVEO-NWDGAFQWSA-N 209.289 1.494 0 50 BDAA C=CC(=O)N1CCCN(C(=O)CC(C)C)CC1 1346090764 MCHCOVYKYJECMF-UHFFFAOYSA-N 238.331 1.279 0 50 BDAA COCC1CN(C(=O)OC(C)(C)C)C1 66054677 KVZWHTCHJHENKO-UHFFFAOYSA-N 201.266 1.500 0 50 BDAA in-vitro CCOC(=O)[C@@H](N)Cc1ccc(F)cc1 61892896 RNFBCJJCMLRNIG-JTQLQIEISA-N 211.236 1.259 0 50 BDAA in-vitro Nc1cccn2c(Br)cnc12 71256231 ZHOCYGCQOHNELP-UHFFFAOYSA-N 212.050 1.679 0 50 BDAA in-vitro CC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CCO1 96361366 LJUFWUIUVLJYDF-SECBINFHSA-N 229.276 1.211 0 50 BDAA in-vitro CCOCCCN1CC[C@H](N)[C@@H](C)C1 169616689 AMSJCLFYWQBSTK-QWRGUYRKSA-N 200.326 1.082 0 50 BDAA in-vitro CC(=O)OCCNC(=O)Nc1cccc(C)n1 585141768 XUGZSSATFQAAOC-UHFFFAOYSA-N 237.259 1.075 0 50 BDAA Cc1ccc([C@@H](O)[C@H](C)n2ccnn2)cc1 699127281 VOORTLAXJKCPOJ-JQWIXIFHSA-N 217.272 1.881 0 50 BDAA CC(=O)c1ccc(N2C[C@H]3C[C@@H](O)C[C@H]3C2)nc1 1857692657 OCSFGSULBPZZOZ-CLLJXQQHSA-N 246.310 1.491 0 50 BDAA Cc1cccc(C(=O)N[C@H]2CC[C@H](N)C2)c1O 211605681 QRAMYMBMCGRVHN-UWVGGRQHSA-N 234.299 1.310 0 50 BDAA CC[C@@H](C(=O)O)N1CCO[C@H](C(C)C)C1 263581671 XMNRRCIFLQEPFX-UWVGGRQHSA-N 215.293 1.206 0 50 BDAA O[C@@H]1CCC[C@@]12CCCN(Cc1cnc[nH]1)C2 1704300473 WKTYOXYQINWSAZ-OLZOCXBDSA-N 235.331 1.537 0 50 BDAA CC[C@@H]1C[C@H]1Cn1cnc2onc(C)c2c1=O 917909371 MROLNQYJBMOKSK-BDAKNGLRSA-N 233.271 1.739 0 50 BDAA Cc1cc(C(F)(F)F)n2nc(C(=O)O)cc2n1 58932 UWQIEJSYYZOGBU-UHFFFAOYSA-N 245.160 1.755 0 50 BDAA in-vitro Clc1cc(Cl)nc(N2CCOCC2)n1 3866143 OXCOCPRVQUEIOL-UHFFFAOYSA-N 234.086 1.620 0 50 BDAA in-vitro CCOC(=O)c1cnc(O)nc1C(F)(F)F 13464959 NDYMZBLTCALOTK-UHFFFAOYSA-N 236.149 1.378 0 50 BDAA in-vitro CCOC[SiH](c1ccccc1)c1ccccc1 575444864 BLZRFFOGMIQCFD-UHFFFAOYSA-N 242.394 1.604 0 50 BDAA COc1ccc(C(=O)O)nc1Br 5046304 WOXIJGVDMQJTAC-UHFFFAOYSA-N 232.033 1.551 0 50 BDAA COCc1ccc(C(=O)N[C@@H]2C=CCC2)o1 855421054 JJIRQCXJKVHCKL-SECBINFHSA-N 221.256 1.874 0 50 BDAA C=CC(=O)N1CCC(c2ccccn2)CC1 863971117 FXPFTNOGRNTBQK-UHFFFAOYSA-N 216.284 1.974 0 50 BDAA CCN(Cc1c(C)nnn1CC)c1cc(C)[nH]n1 1775985663 NOBLEYUHXGXCDD-UHFFFAOYSA-N 248.334 1.664 0 50 BDAA C[C@@H]1CN(CCC(=O)O)C[C@@H](c2ccccc2)O1 237500613 ZDOQLPSDKYFVPM-YPMHNXCESA-N 249.310 1.923 0 50 BDAA Cc1nscc1C(=O)N[C@H](C)[C@H](C)C(=O)O 263431292 KTSJWSDTPZCAPL-NTSWFWBYSA-N 242.300 1.291 0 50 BDAA Fc1ccc(-c2nc(-n3ccnc3)n[nH]2)cc1F 2100473716 WLLALJIUCLYCEM-UHFFFAOYSA-N 247.208 1.936 0 50 BDAA COCc1nc(-c2cccc(F)c2)nn1C 2100547165 CFTOWSOBUUEPEP-UHFFFAOYSA-N 221.235 1.768 0 50 BDAA O=C([C@H]1CCCN(c2ccccn2)C1)N1CCC1 2325716036 RKWKXIACNVOHQX-LBPRGKRZSA-N 245.326 1.530 0 50 BDAA Cc1cc(C(=O)O)nn1-c1ccccc1 75561 JAUNWUAOFPNAKK-UHFFFAOYSA-N 202.213 1.879 0 50 BDAA in-vitro COc1ccc(S(=O)(=O)N2CCCC2)cc1 182069 LBMXZZFSJLBRGH-UHFFFAOYSA-N 241.312 1.480 0 50 BDAA C[C@H]1C[C@H](C(F)(F)F)n2nc(C(=O)O)cc2N1 351353 FSBMSOUGCFEYBD-UJURSFKZSA-N 249.192 1.889 0 50 BDAA CC1CCC(N2CCC[C@@H](C(N)=O)C2)CC1 757655 PNVSYJNQJYTVTA-MOENNCHZSA-N 224.348 1.762 0 50 BDAA CN(C)Cc1nnc2n1Cc1ccccc1CC2 2356157538 KIXCYTUJRCZOIS-UHFFFAOYSA-N 242.326 1.487 0 50 BDAA CNC(=O)c1ccc(-c2cncc(N)n2)cc1 2356166331 TWUFCBIBPLZASF-UHFFFAOYSA-N 228.255 1.085 0 50 BDAA CCOC(=O)CCC(=O)[C@@H](C)C(=O)OCC 3075328 KORYLZDUZAYPRR-MRVPVSSYSA-N 230.260 1.098 0 50 BDAA CCN(C(=O)NCCC(=O)O)c1ccccc1 9576345 KLJVQGJTVTXDND-UHFFFAOYSA-N 236.271 1.697 0 50 BDAA CN(C)C(=O)C1(c2ccccc2F)CC1 134560276 OSEPLHRLUINAGT-UHFFFAOYSA-N 207.248 1.946 0 50 BDAA O=C(N[C@@H]1CCOC1)c1ccc2ccccc2n1 179043865 FQGILSJTYXXLAH-LLVKDONJSA-N 242.278 1.754 0 50 BDAA CO[C@H](C(=O)O)c1cc(F)cc(F)c1 118683362 ZGAAFRQSQHBMLM-QMMMGPOBSA-N 202.156 1.737 0 50 BDAA CC(C)(C)OC(=O)Nc1cnc(C(=O)O)cn1 61958007 MOLNWRVQKCBISZ-UHFFFAOYSA-N 239.231 1.522 0 50 BDAA CCCNC(=O)[C@@H](C)N1CCC[C@@H](C)C1 229225498 LTDFOLRWEVUWFZ-GHMZBOCLSA-N 212.337 1.633 0 50 BDAA COC(=O)[C@H]1CC(=O)N([C@@H](C)c2ccccc2)C1 34152862 BENQIPNJLDAXAT-JQWIXIFHSA-N 247.294 1.769 0 50 BDAA COc1ccc(OC)c([C@H](O)[C@H](C)N)c1 57408 WJAJPNHVVFWKKL-WRWORJQWSA-N 211.261 1.084 0 50 BDAA biogenic,world CC(=O)c1ccc(=O)n(CC[C@H]2CCCO2)n1 331342143 NYSUSXQBIDYJDD-SNVBAGLBSA-N 236.271 1.015 0 50 BDAA COCCNC(=O)Cc1ccc(C)cc1C 72438046 CWFKOHNVVHXWIB-UHFFFAOYSA-N 221.300 1.609 0 50 BDAA COc1ccc(C2(C(=O)O)COC2)cc1 76641675 BCONDYAMTZSZNI-UHFFFAOYSA-N 208.213 1.048 0 50 BDAA Cn1cncc1-c1noc([C@H]2CCCO2)n1 333246845 XLLIQTGVGMBRIP-MRVPVSSYSA-N 220.232 1.322 0 50 BDAA C[C@H](NC(=O)c1ccc2c(ccn2C)c1)C(=O)O 217761037 WHJHSNDGNUWZDK-QMMMGPOBSA-N 246.266 1.381 0 50 BDAA biogenic N[C@H]1CN(C(=O)OCc2ccccc2)C[C@H]1F 71654957 AVWBDFXDXCRQCS-MNOVXSKESA-N 238.262 1.304 0 50 BDAA O=S1(=O)CCCN1c1cccc(F)c1 41228135 MHUZNNUKOGJZKU-UHFFFAOYSA-N 215.249 1.366 0 50 BDAA Cc1cc(=O)oc2c1ccc1oc(N)nc12 196260370 GQSVUEFXOTYOFL-UHFFFAOYSA-N 216.196 1.825 0 50 BDAA Cc1cnc(NCc2ccccc2)[nH]c1=O 238483752 IQZKEWVZSJGVMI-UHFFFAOYSA-N 215.256 1.690 0 50 BDAA Cn1ncc(CCCO)c1C(F)(F)F 95495586 JPXUGFNEJGUQSL-UHFFFAOYSA-N 208.183 1.364 0 50 BDAA COC(=O)Cc1cc(C)cc(F)c1F 260128343 MFPANJLQNLDDLI-UHFFFAOYSA-N 200.184 1.989 0 50 BDAA Cc1[nH]ccc1C(=O)N(C)CCN1CCCCC1 584890906 SPRCGAKMWBCYBS-UHFFFAOYSA-N 249.358 1.881 0 50 BDAA CON(C)C(=O)[C@@H]1CCc2ccccc2O1 498051076 KXBZCDJGDWILSE-NSHDSACASA-N 221.256 1.400 0 50 BDAA C[C@@H]1CC[C@H](CNC(=O)OC(C)(C)C)CN1 62036929 NXXUMFZHNHWZLA-ZJUUUORDSA-N 228.336 1.899 0 50 BDAA in-vitro CC(C)(C)[C@@H](N)C1(O)C[C@@H]2CC[C@H](C1)N2 958527549 CIZWKUFMCGCDEL-SMRSKGNSSA-N 212.337 1.005 0 50 BDAA COC(=O)Cc1cc(F)c(F)cc1F 95729901 JPYICMNNEOKITA-UHFFFAOYSA-N 204.147 1.819 0 50 BDAA in-vitro CN(CCN1CCCCC1)C(=O)c1cccn1C 585090604 WZVDVUWXDNUGID-UHFFFAOYSA-N 249.358 1.583 0 50 BDAA CCc1cc(C)c(C(=O)N[C@H](C)C(=O)O)o1 195542686 UGZPRROANXUJRJ-SSDOTTSWSA-N 225.244 1.353 0 50 BDAA COc1cccc(N2C[C@H](C(=O)O)CC2=O)c1 266689 UFHSYKGLJVRMNV-MRVPVSSYSA-N 235.239 1.133 0 50 BDAA in-vitro C=CC(=O)N1CCC(c2ccn(C)n2)CC1 1120553870 INQFPQJLPVOSAB-UHFFFAOYSA-N 219.288 1.312 0 50 BDAA CC(C)(C)OC(=O)NC1C[C@H]2C(C(=O)O)[C@@H]2C1 307027125 LIVZOLVZWRXCMW-OMRMXDSLSA-N 241.287 1.620 0 50 BDAA C[C@H](O[C@@H]1CCC[C@@H](C)C1)C(=O)NCC(=O)O 237411372 BEVLLMAPQBPWET-KXUCPTDWSA-N 243.303 1.171 0 50 BDAA C[C@@H]1CC(=O)CCN1C(=O)OC(C)(C)C 16125327 HQMYWQCBINPHBB-MRVPVSSYSA-N 213.277 1.975 0 50 BDAA in-vitro Cc1ccc2c(c1C)OC[C@@H]2NC(=O)[C@@H](C)N 261786048 JXUPZAKTWPINKV-KOLCDFICSA-N 234.299 1.200 0 50 BDAA CCC(=O)N[C@@H]1CCCN(c2cccc(C)n2)C1 157308341 RFQGEHGSYFEIGQ-GFCCVEGCSA-N 247.342 1.885 0 50 BDAA CC(C)(C)OC(=O)N[C@H]1CC[C@@H]2CC[C@H]1N2 208325365 KAZCIFZEEFNPOF-AEJSXWLSSA-N 226.320 1.794 0 50 BDAA Nc1ccccc1C(=O)NCc1ccco1 371097 RUHBCAVHAVRLGK-UHFFFAOYSA-N 216.240 1.792 0 50 BDAA in-vitro O=C(NCCCO)NC1CCCCC1 2546465 UNIJIHDFAVYMKS-UHFFFAOYSA-N 200.282 1.001 0 50 BDAA O=C(O)[C@@H]1Cc2[nH]cnc2[C@@H](c2cccs2)N1 5819052 AOYPUEQTXLZQGC-OIBJUYFYSA-N 249.295 1.160 0 50 BDAA in-vitro Nn1c(CCc2ccccc2)n[nH]c1=S 20158858 WTYQDWWHMIWHFX-UHFFFAOYSA-N 220.301 1.440 0 50 BDAA in-vitro NC1(C(=O)O)CCN(Cc2ccccc2)CC1 36023045 UAPJXCZSNCQLMR-UHFFFAOYSA-N 234.299 1.065 0 50 BDAA biogenic,in-vitro Cc1ccnc(N)c1CN1CCC[C@H]([C@H](C)O)C1 820759411 ISVZXWWHPVPKAZ-RYUDHWBXSA-N 249.358 1.565 0 50 BDAA COC(=O)c1cnc(O)c2cnccc12 1857781404 PEEVSZBZLCSLIB-UHFFFAOYSA-N 204.185 1.122 0 50 BDAA O=C(COC1CC1)Nc1n[nH]c2cccnc12 1875297391 OBHVMBMKFGYIEA-UHFFFAOYSA-N 232.243 1.075 0 50 BDAA O=C(Nc1c[nH]nc1OCC(F)(F)F)C1CC1 1875321875 ZKFOEKDJOYSHGS-UHFFFAOYSA-N 249.192 1.699 0 50 BDAA NCC[C@@H]1CC1(Br)Br 1875331669 RZSWAAWZHULYSY-SCSAIBSYSA-N 242.942 1.841 0 50 BDAA C[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1C(=O)O 39941245 IFPZGYNNPYYDGA-BDAKNGLRSA-N 243.303 1.964 0 50 BDAA in-vitro C[C@H]1CC[C@H](C(=O)O)CN1C(=O)c1cccnc1 263485871 HIXZCIWLKQWVKV-ONGXEEELSA-N 248.282 1.407 0 50 BDAA Cc1c[nH]nc1CN1CCO[C@H](c2ccco2)C1 334172079 BIZIUOYOJVPOFK-ZDUSSCGKSA-N 247.298 1.885 0 50 BDAA O[C@@H]1CNC[C@H]1Cc1ccnc2ccccc12 714644021 FLVDWSAMZLMLDI-BXUZGUMPSA-N 228.295 1.358 0 50 BDAA COc1cc(CC(=O)O)c(C(=O)O)cc1OC 176047 NOUUHGZLGUYQON-UHFFFAOYSA-N 240.211 1.029 0 50 BDAA COCCCn1nnnc1-c1ccccc1 111929487 IMFAKVFZTQXKEZ-UHFFFAOYSA-N 218.260 1.377 0 50 BDAA Nc1ccc(C(=O)NC[C@@H]2CCCO2)cc1 128511 VFMDYLPJOGARCK-NSHDSACASA-N 220.272 1.178 0 50 BDAA CCOC(=O)Nc1sccc1C(N)=O 1055122 MCJVWBGUXGJDCO-UHFFFAOYSA-N 214.246 1.415 0 50 BDAA CC1(C)NN2C(=O)O[C@]3(C)CC[C@@H]1[C@@]23C 2573763 WVBJXKMGVCVNFF-WHGOUJPWSA-N 210.277 1.663 0 50 BDAA CC(=O)Nc1ccc(OCCN(C)C)cc1 2518823 BYTDCDSUYXMVTM-UHFFFAOYSA-N 222.288 1.585 0 50 BDAA CCNC(=O)C(=O)Nc1cc(Cl)ccc1C 2864549 RQAKCNXHQKPQLL-UHFFFAOYSA-N 240.690 1.723 0 50 BDAA O=C(O)CCC(=O)NCCC1=CCCCC1 4195052 AARNRGNYRHTDRE-UHFFFAOYSA-N 225.288 1.858 0 50 BDAA O=C(O)CC1(CC(=O)O)CCC(C(=O)O)CC1 4759607 FJPATRZRCOLKEC-UHFFFAOYSA-N 244.243 1.197 0 50 BDAA c1ncc(CN(C[C@H]2CCCN2)C2CC2)s1 303740664 BCWXWMMLZRAOFY-SNVBAGLBSA-N 237.372 1.860 0 50 BDAA Cc1nc(CO)n(-c2ccc(F)cc2)n1 65409236 MADXNBMCSZGFMF-UHFFFAOYSA-N 207.208 1.207 0 50 BDAA C[C@@]1(Cc2ccccc2)OC(=O)N[C@]1(C)O 1421325 FOQILFMOPQGDSY-NWDGAFQWSA-N 221.256 1.436 0 50 BDAA CN1CCN(c2ncnc3c2CCCC3)CC1 129082497 GKRHFRPJNAAGQM-UHFFFAOYSA-N 232.331 1.107 0 50 BDAA Cc1cccc(C(=O)N(C)[C@H](C)CO)c1F 159048974 RZOOFJADKWIYOU-SECBINFHSA-N 225.263 1.587 0 50 BDAA CN(C)C(=O)c1ccc(N(C)C)c(N)c1 36047685 IVLNYAQKPQDFNF-UHFFFAOYSA-N 207.277 1.037 0 50 BDAA CC1(C)CO[C@@H](c2ccccc2)CN1CC(=O)O 236642998 LKFAZHXPLXATGN-GFCCVEGCSA-N 249.310 1.923 0 50 BDAA OCCN1CC[C@@H](Cc2ccc(F)cc2)C1 177736199 YMASFWQEELHNSS-LBPRGKRZSA-N 223.291 1.682 0 50 BDAA O=C(C[C@@H]1CCCOC1)NCCc1ccncc1 426503623 WEILNMZYRMTXQB-ZDUSSCGKSA-N 248.326 1.557 0 50 BDAA Nc1ncc(I)cc1F 96300576 XPNGNBJTVDMHEA-UHFFFAOYSA-N 238.003 1.408 0 50 BDAA in-vitro Cc1nc2cc(Br)ccc2c(=O)[nH]1 95936002 CMVNWVONJDMTSH-UHFFFAOYSA-N 239.072 1.994 0 50 BDAA COC(=O)c1cnc2ccc(Cl)nn12 238333309 ZELRFIGGHCYSPR-UHFFFAOYSA-N 211.608 1.169 0 50 BDAA CC(C)(C)OC(=O)N1CC(C2CNC2)C1 238171809 KLVNTVBRODLLFI-UHFFFAOYSA-N 212.293 1.073 0 50 BDAA C[C@H]1C[C@H](C)CN(C2CC(C(=O)O)C2)C1 725377791 ZPYLLLRLOXMOGH-SAAXCQNUSA-N 211.305 1.828 0 50 BDAA C=CC(=O)N1CCN(C)c2nc(OC)ccc21 1335287714 PEIYXUQFEHNSLU-UHFFFAOYSA-N 233.271 1.059 0 50 BDAA N[C@@H](C1CC1)C1(O)CC(CF)(CF)C1 958528453 SPUODLXUNADYKH-QMMMGPOBSA-N 205.248 1.174 0 50 BDAA Cc1ccc(CN)c(O[C@@H]2CCOC2)c1 75353317 IMQLXVLZHXSWBM-LLVKDONJSA-N 207.273 1.621 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CCC2(CC(N)C2)C1 91302508 TWNDWKDXPSDFLL-UHFFFAOYSA-N 226.320 1.735 0 50 BDAA in-vitro NC[C@@H](c1ccc(F)cc1)N1CCCC1 95483750 FFRVQTGCNAGNJO-LBPRGKRZSA-N 208.280 1.921 0 50 BDAA in-vitro CN1C[C@@H](c2nc([C@H]3CC3(C)C)no2)CC1=O 273646119 CRFWAKBIVZADSW-JGVFFNPUSA-N 235.287 1.529 0 50 BDAA CC[C@H]1OCCC[C@@H]1C(=O)NCc1ncc[nH]1 277559225 VMHNDSOLCHBCOG-VHSXEESVSA-N 237.303 1.231 0 50 BDAA O=C(c1ccco1)N(C[C@@H]1CCCN1)C1CC1 186518117 BBXKDBIIXXLOFB-JTQLQIEISA-N 234.299 1.636 0 50 BDAA CCc1nc(C)ccc1OCc1ncnn1C 190776852 OHQXRBGWFVVNIH-UHFFFAOYSA-N 232.287 1.660 0 50 BDAA CCN(C(=O)Cc1cccs1)[C@@H](C)C(=O)O 663123519 GQPWLTXLGFOSHR-QMMMGPOBSA-N 241.312 1.612 0 50 BDAA CN(C)c1nccnc1N(C)CCN1CCCC1 1165141486 ZETJPGPCNRZKAA-UHFFFAOYSA-N 249.362 1.075 0 50 BDAA O=C(/C=C/c1ccccc1)NC[C@H]1CCCO1 181992 NGWLFGFCBIPIMT-MMQHEFTJSA-N 231.295 1.995 0 50 BDAA COC(=O)NC(=O)/C=C/c1ccccc1 209262 KIVJMEXGGJQCFE-BQYQJAHWSA-N 205.213 1.582 0 50 BDAA Cn1ccnc1C(=O)NC[C@H]1CC[C@@H]2CCC[C@@H]21 1857672596 HEWFBCSNAHNWJX-TUAOUCFPSA-N 247.342 1.976 0 50 BDAA COc1nc2ccccc2nc1CCC(=O)O 1443899 CTIQZKAWWUSNIN-UHFFFAOYSA-N 232.239 1.656 0 50 BDAA in-vitro CC(C)[C@H]1NC(=S)N(c2ccccc2)C1=O 5761182 HEIKHJHSVLQGGN-SNVBAGLBSA-N 234.324 1.932 0 50 BDAA in-vitro Cc1ccccc1[S@](=O)Cc1nncn1C 123418284 ZPKXGQBXWUPWEV-INIZCTEOSA-N 235.312 1.431 0 50 BDAA COc1ccc(-n2ccnc2C=O)cc1 19088266 MLXXXBDXGQSUSK-UHFFFAOYSA-N 202.213 1.693 0 50 BDAA in-vitro c1ccc(COc2cnc(C3CNC3)nc2)cc1 258391245 HUCLTYASQUVMAY-UHFFFAOYSA-N 241.294 1.742 0 50 BDAA C[C@H]1CC[C@H](CNC(=O)c2cn[nH]c2)C1 230505478 OYYYRMCDZVBESD-IUCAKERBSA-N 207.277 1.576 0 50 BDAA Cc1cccc(CS(=O)(=O)NC(C)C)c1 16578786 SSHCHEBJKDEWFQ-UHFFFAOYSA-N 227.329 1.823 0 50 BDAA O=C1C[C@@]2(CCOC2)Oc2ccccc21 160697642 RUZJKBFLNATYGP-GFCCVEGCSA-N 204.225 1.811 0 50 BDAA CC[C@H](Oc1ccc(Cl)cc1)C(N)=O 6746579 ZZRRASFPCIORQZ-VIFPVBQESA-N 213.664 1.983 0 50 BDAA C=CC(=O)NCc1cc2c(nc1O)CCC2 820437508 OVXMDACETUUGLU-UHFFFAOYSA-N 218.256 1.078 0 50 BDAA CCOc1ccnc(Nc2c[nH]nc2C)n1 1875275391 JLROVHKADPZEMS-UHFFFAOYSA-N 219.248 1.650 0 50 BDAA C=CC(=O)Nc1cc(Cl)nn2c(C)nnc12 1875369151 UPYHAHQCXHSCHM-UHFFFAOYSA-N 237.650 1.211 0 50 BDAA N[C@@H]1CN(Cc2ccccc2)C2(CCOCC2)C1 1772716173 VDHFNBVHKVWCQB-AWEZNQCLSA-N 246.354 1.769 0 50 BDAA C=CC(=O)NC[C@@]1(O)CCc2ccccc2C1 1776003316 ITKQAAWYHCMCSH-CQSZACIVSA-N 231.295 1.209 0 50 BDAA C[C@H](NC(=O)CC1CCOCC1)c1cn[nH]c1 330464273 DLARZDMMKYOXHI-VIFPVBQESA-N 237.303 1.404 0 50 BDAA O=C(C[C@H]1CCOC1)NCc1cccc(CO)c1 352681475 XLPXDJRUUBHCMX-CYBMUJFWSA-N 249.310 1.222 0 50 BDAA CC1(c2cc(C(=O)NC3CCC3)[nH]n2)CC1 2325798990 MTHVZUOEACYIAS-UHFFFAOYSA-N 219.288 1.744 0 50 BDAA O=C(O)c1ccc(N2CCCC2=O)cc1O 257834 YGPRYYXPWYNZBJ-UHFFFAOYSA-N 221.212 1.217 0 50 BDAA CC(=O)NC(=S)Nc1cccc(C)c1 450577 PNDTXFDQFCBIKO-UHFFFAOYSA-N 208.286 1.828 0 50 BDAA COc1ccncc1I 481547 WZAPSURIRLYQEJ-UHFFFAOYSA-N 235.024 1.695 0 50 BDAA CC(=O)NC(=S)N1CCCc2ccccc21 615329 LBVQJGMWWFNVSG-UHFFFAOYSA-N 234.324 1.860 0 50 BDAA CCCc1nnc2n1[C@@H](C)C(=O)N(CCC)C2 2356146638 OFFXFEBTWUEJHF-VIFPVBQESA-N 236.319 1.544 0 50 BDAA COCCCNS(=O)(=O)Cc1ccccc1 2899152 BRJFZQRWUGPXKZ-UHFFFAOYSA-N 243.328 1.143 0 50 BDAA COCCCNC(=O)CSc1ccccc1 2958324 SCRQWWZKADOQLP-UHFFFAOYSA-N 239.340 1.931 0 50 BDAA CCCCCC(=O)O[C@@H]1CCS(=O)(=O)C1 4582868 XDVFOJCIPLANBV-SECBINFHSA-N 234.317 1.297 0 50 BDAA CN(C)C(=S)c1ccc(N(C)C)cc1 4821207 DHDMEGGTXOLWLX-UHFFFAOYSA-N 208.330 1.990 0 50 BDAA COc1cccc(CNCCC(C)(C)O)n1 225388074 VFKYBXDAHJFRMM-UHFFFAOYSA-N 224.304 1.341 0 50 BDAA CO[C@@H]1CN(Cc2cncs2)CC[C@@H]1C 225493607 UXYBJSJEXNRBGO-GXSJLCMTSA-N 226.345 2.000 0 50 BDAA CC(C)(C)OC(=O)N1CCN2C(=O)OC[C@@H]2C1 51943258 VLZMZZGTQZIUNF-QMMMGPOBSA-N 242.275 1.058 0 50 BDAA CC(C)(CC(=O)O)NC(=O)OC(C)(C)C 21993374 LHJVMOIOTPJSLS-UHFFFAOYSA-N 217.265 1.764 0 50 BDAA O=C(O)[C@@H]1C[C@H]1C(=O)Nc1cc(F)cc(F)c1 4105012 FDIYXAWZVLZPIH-RKDXNWHRSA-N 241.193 1.624 0 50 BDAA O=C([C@H]1CCCNC1)N1CCCCCC1 4287459 RXLCUJOYUJWMPG-NSHDSACASA-N 210.321 1.389 0 50 BDAA in-vitro CCCCn1[nH]c(=O)cc1C(F)(F)F 34061722 BZIWAAXDWUELCP-UHFFFAOYSA-N 208.183 1.995 0 50 BDAA CCOC1CN(C(=O)[C@H]2[C@H](C)C2(F)F)C1 335984853 GBDKRASFWHVHCX-POYBYMJQSA-N 219.231 1.135 0 50 BDAA COc1cc(Br)cc(C(=O)O)c1N 35635946 YSBGYQUUOKRQAT-UHFFFAOYSA-N 246.060 1.738 0 50 BDAA O=C(NCc1cnc2c(c1)CCC2)[C@H]1CC12CC2 426438525 DKFMAZYCIDHXRU-GFCCVEGCSA-N 242.322 1.987 0 50 BDAA OC[C@@H]1CC=CC[C@@]1(CO)c1ccccc1 43763486 HXBSENHKVFURDC-UONOGXRCSA-N 218.296 1.875 0 50 BDAA Cc1cccc(OCC(=O)N2CC[C@H](CN)C2)c1 178565775 GQZJEXZMTCRUQG-GFCCVEGCSA-N 248.326 1.181 0 50 BDAA COCCOC[C@@H](O)c1ccc(F)cc1 234825183 PILDSGPSAUIIIP-LLVKDONJSA-N 214.236 1.522 0 50 BDAA COC(=O)[C@@H]1[C@H]2C=C[C@@H]([C@@H]3C=C[C@H]32)[C@H]1C(=O)OC 238937082 TZIBSCPYGCMVKB-PQTSNVLCSA-N 248.278 1.183 0 50 BDAA COC(=O)c1ccn(-c2ccc(CO)cc2)n1 602993585 AKGOSUGCQJYWSF-UHFFFAOYSA-N 232.239 1.151 0 50 BDAA c1ccc(C2=Nn3cnnc3SC2)cc1 581269 FGJKILJJRFLVCH-UHFFFAOYSA-N 216.269 1.636 0 50 BDAA O=C1CCN(C(=O)c2cccnc2Cl)CC1 44137249 BTMMSBFUPRAWRX-UHFFFAOYSA-N 238.674 1.540 0 50 BDAA in-vitro COCC(=O)c1nc(C2OCCO2)cs1 757127365 YXOWNMGWLIPNLA-UHFFFAOYSA-N 229.257 1.018 0 50 BDAA C=CC(=O)NCCc1cc(F)ccc1OC 1346090253 CHQCMCOSMLAUDP-UHFFFAOYSA-N 223.247 1.679 0 50 BDAA NC(=O)[C@H](c1ccccc1)N1CCCC1 54582654 KOOCKGZDBDXXAK-NSHDSACASA-N 204.273 1.309 0 50 BDAA in-vitro N[C@H](C1CCOCC1)C1(O)CC(CF)(CF)C1 958528165 MYNZBPNBQAGHBU-SNVBAGLBSA-N 249.301 1.191 0 50 BDAA CC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1N 82370886 ZFUJATNIGNCUKO-RKDXNWHRSA-N 214.309 1.591 0 50 BDAA in-vitro C[C@H]1[C@@H](C(=O)O)CCN1C(=O)OC(C)(C)C 86255472 WHYRSTZRPZXWFG-YUMQZZPRSA-N 229.276 1.717 0 50 BDAA in-vitro CCN1CCC[C@@H]1CN1CCSCC1 1506412294 WHJNDNNQMBDTAD-LLVKDONJSA-N 214.378 1.520 0 50 BDAA CC(C)(C)OC(=O)NCC(C)(C)OCCN 307189597 VASLNDHNZWZJNG-UHFFFAOYSA-N 232.324 1.265 0 50 BDAA O=Cc1sc(N2CCC(O)CC2)nc1Cl 2507513 QXAQQHPRPGAHJI-UHFFFAOYSA-N 246.719 1.570 0 50 BDAA in-vitro Nc1ccc(Br)c(CO)c1 116929495 DFWOEGRWLGUMSG-UHFFFAOYSA-N 202.051 1.524 0 50 BDAA in-vitro CC(=O)N[C@H](C(=O)O)c1ccc(F)cc1 16696805 HZTADRWBVNKKSJ-VIFPVBQESA-N 211.192 1.088 0 50 BDAA in-vitro Cc1nc(N)ccc1I 18271218 AFMNJDHAAFAELF-UHFFFAOYSA-N 234.040 1.577 0 50 BDAA in-vitro Cc1cnc(NC[C@](C)(O)C2CC2)nc1 389723860 QFPKGHLMJPEOQP-NSHDSACASA-N 207.277 1.358 0 50 BDAA COC(=O)[C@@H]1CC=CN1C(=O)OC(C)(C)C 16698083 WGCPPYJWSDCBNC-QMMMGPOBSA-N 227.260 1.683 0 50 BDAA in-vitro O=C1CSC(=O)N1CNc1ccccn1 19119040 HFYSTTRXCNRTLF-UHFFFAOYSA-N 223.257 1.146 0 50 BDAA CC(C)[C@@H]1C(=O)N(C)CCN1C(=O)C1(C)CC1 19771212 QFXWLXJAEHORQX-SNVBAGLBSA-N 238.331 1.112 0 50 BDAA C[C@H](c1ccccc1)N1C[C@@H](O)C(C)(C)C1=O 169803470 MEXMLZVUBYPCIG-ZYHUDNBSSA-N 233.311 1.977 0 50 BDAA CN1CC[C@@H](C(=O)O)[C@H]1c1ccccc1 248161168 XPSMPALUSCSMST-GHMZBOCLSA-N 205.257 1.764 0 50 BDAA COc1ccc(N2N=C([C@@H](C)OC)CC2=O)nc1 899351664 QKTHMWOJIBPVAG-MRVPVSSYSA-N 249.270 1.218 0 50 BDAA Cn1cnnc1NC(=O)c1cc2ccccc2[nH]1 164098246 PHQMMVJSCDWJHB-UHFFFAOYSA-N 241.254 1.549 0 50 BDAA C[C@@H](Nc1ncnc2[nH]cnc12)c1ccn(C)n1 413449649 FLUUKCRSZWAKAF-SSDOTTSWSA-N 243.274 1.260 0 50 BDAA Cc1nonc1CN[C@@H](C)COc1ccccc1 584896696 HEOMARJMYIZICN-JTQLQIEISA-N 247.298 1.935 0 50 BDAA O=C(c1ccc(O)cc1O)c1ccc(O)cc1O 39103 WXNRYSGJLQFHBR-UHFFFAOYSA-N 246.218 1.740 0 50 BDAA biogenic,in-vitro O=C(NCCN1CCCC1=O)c1ccccc1 448269 PRGIBDQDMZSEIZ-UHFFFAOYSA-N 232.283 1.039 0 50 BDAA O=C1CC[C@@H](c2ccccc2)[C@@](O)(C(=O)O)C1 1630452 GJJJBQYNYSREEH-WCQYABFASA-N 234.251 1.339 0 50 BDAA COc1ccc(-c2ccnc(N)n2)cc1 2567201 GHSMJZASRNAUBJ-UHFFFAOYSA-N 201.229 1.734 0 50 BDAA in-vitro O=C(Cn1cncn1)c1ccc(F)cc1F 4008794 XCHRPVARHBCFMJ-UHFFFAOYSA-N 223.182 1.439 0 50 BDAA in-vitro COc1ccccc1CCc1nnc(N)s1 4129790 JQSSGPFBXKIZDK-UHFFFAOYSA-N 235.312 1.914 0 50 BDAA COc1ccc(C(=O)O)cc1Cn1cc(C)cn1 6658179 DEHJXUCBZZGBSA-UHFFFAOYSA-N 246.266 1.947 0 50 BDAA CN(CC(=O)O)C(=O)[C@H]1CCOc2ccccc21 111184617 QSSLZTKXRZAGNJ-JTQLQIEISA-N 249.266 1.096 0 50 BDAA CC(=O)N[C@@H]1C(C)=C(C)C(=O)N1C(C)(C)C 22215962 CTECLXBAPQAZGX-JTQLQIEISA-N 224.304 1.426 0 50 BDAA Cc1nc([C@H](C)NC2CCSCC2)n[nH]1 65499451 KKPNGPZJKBJAJP-ZETCQYMHSA-N 226.349 1.659 0 50 BDAA CC(=O)Nc1ccc(-n2cc(C)cn2)cn1 65387434 JZDAIMQSHQIQME-UHFFFAOYSA-N 216.244 1.534 0 50 BDAA c1ccc(-c2nnc(Cn3cnnc3)o2)cc1 65417180 ZGWIPOPGISXSLS-UHFFFAOYSA-N 227.227 1.376 0 50 BDAA Cc1n[nH]c([C@@H]2CCCCN2C(=O)C2CC2)n1 65384905 KSNGWOZNIYSPAF-JTQLQIEISA-N 234.303 1.577 0 50 BDAA Cc1nc(CCN(C)C(=O)C(C)(C)C)no1 330680706 FQSGMVOZFUMUEZ-UHFFFAOYSA-N 225.292 1.425 0 50 BDAA Cc1nocc1C(=O)Nc1ccnnc1 238532140 OHTFHPRYLIEQQW-UHFFFAOYSA-N 204.189 1.025 0 50 BDAA Cc1ccc(-c2nnc(C(=O)O)o2)cc1 32010228 WVVMKTPNSXQTEI-UHFFFAOYSA-N 204.185 1.743 0 50 BDAA CO[C@@H]1CCCN(c2ncnc3[nH]ccc23)CC1 363676626 WTDCQZFMVAGUNA-SNVBAGLBSA-N 246.314 1.963 0 50 BDAA Cn1cc(NC(=O)N2CC[C@H]3CCC[C@@H]32)cn1 336514941 LMPKKZKRVUHPKA-KOLCDFICSA-N 234.303 1.826 0 50 BDAA C[C@H]1CN(C(=O)CCN)[C@H](c2ccccc2)CO1 237584119 WYZKQAIULGZMIN-AAEUAGOBSA-N 248.326 1.324 0 50 BDAA Cc1cc(CN[C@H]2CC[C@H](F)C2)n(C)n1 334931239 QHCTVMHJMZXSED-UWVGGRQHSA-N 211.284 1.709 0 50 BDAA Cn1ccn(Cc2ccc(F)cc2)c1=O 129971428 HLVIIEDVLOUVKK-UHFFFAOYSA-N 206.220 1.374 0 50 BDAA CC(C)[C@@H](CO)NC(=O)[C@H](C)n1cccc1 334160750 LNGRBWJNFUZLNN-WDEREUQCSA-N 224.304 1.182 0 50 BDAA CCN1CCCC[C@@H]1CNCc1cnc(C)nc1 344340148 KZBJJFCSMVTZMT-CQSZACIVSA-N 248.374 1.749 0 50 BDAA O=C(O)c1ccc(Oc2ccncc2)nc1 263623868 LKMDLHMRHYXVSL-UHFFFAOYSA-N 216.196 1.967 0 50 BDAA Cc1nnc2c(=O)n(Cc3ccccc3)ccn12 263615529 CVEPTVCVSRTGMA-UHFFFAOYSA-N 240.266 1.248 0 50 BDAA CC(=O)Nc1ccc(C)cc1NC(=O)[C@H](C)O 270750671 CBJHPFRPBNNDQW-QMMMGPOBSA-N 236.271 1.273 0 50 BDAA CC(C)(C)C[C@@H](N)C1(O)C[C@@H]2CC[C@H](C1)N2 958527543 CDSAAICTGQNPMB-YIVACMHISA-N 226.364 1.395 0 50 BDAA FC(F)n1cc(I)cn1 70679536 VMZIHPOJBPKGDR-UHFFFAOYSA-N 243.982 1.883 0 50 BDAA in-vitro C[C@H]1CN(Cc2ccccc2)CC[C@H]1N 78416704 MGTFEKWKCLDVNN-WCQYABFASA-N 204.317 1.856 0 50 BDAA in-vitro C[C@H](c1ccccc1)N1CCC(=O)NC1=O 86784956 MCERRMIZXUMLTN-SECBINFHSA-N 218.256 1.690 0 50 BDAA Cc1noc(CNC(=O)[C@H]2CCC(F)(F)C2)n1 408331714 YZEDCCQHOCBRMG-ZETCQYMHSA-N 245.229 1.430 0 50 BDAA CC1(C)[C@@H]2CN(CCC3OCCO3)C[C@H]21 185347454 ZLCXKSWNPDAUAT-NXEZZACHSA-N 211.305 1.337 0 50 BDAA Cc1n[nH]cc1CN1C(=O)[C@H]2CCCCN2C1=O 170613928 GQIIFBOLVQPEPU-SNVBAGLBSA-N 248.286 1.035 0 50 BDAA CCC(CC)C(=O)NC[C@H]1CC[C@@H](O)C1 191163433 TYRPFQLAJOPCQS-GXSJLCMTSA-N 213.321 1.700 0 50 BDAA CCc1nsc(NCCN=S(C)(C)=O)n1 1612939516 IBZRQRISFBQENN-UHFFFAOYSA-N 248.377 1.240 0 50 BDAA c1ccc2c(c1)CCO[C@@H]2C1=NCCN1 197828 HHEQNBNKCSRYCP-NSHDSACASA-N 202.257 1.302 0 50 BDAA O=C(c1c[nH]nc1OCC(F)F)N1CCCC1 1875318310 FIBOKUKBRJSBPY-UHFFFAOYSA-N 245.229 1.290 0 50 BDAA Clc1cnc(I)nc1 22005578 BWDLBDLGVMLSCS-UHFFFAOYSA-N 240.431 1.735 0 50 BDAA in-vitro NC[C@H]1CN(Cc2ccccc2)CCCO1 26472777 XUZFLQOWHVNBQZ-ZDUSSCGKSA-N 220.316 1.236 0 50 BDAA in-vitro COC(=O)c1ccc(-c2nccs2)cn1 261507048 DTCFYORGOSQJMK-UHFFFAOYSA-N 220.253 1.992 0 50 BDAA in-vitro CC(=O)Nc1sc(C(C)C)cc1C(N)=O 12382839 HOYKDUGALBVKRY-UHFFFAOYSA-N 226.301 1.929 0 50 BDAA O[C@H]1CCN=C(S)N1c1ccccc1 13571434 LEVDQZLCMRNQIW-VIFPVBQESA-N 208.286 1.501 0 50 BDAA O=C(C[C@@H]1CC1(F)F)NCc1ccncc1F 1857693471 YJJXZMLAEFBREL-MRVPVSSYSA-N 244.216 1.882 0 50 BDAA COc1ccc2[nH]cc(CC(N)=O)c2c1 394015 ISKLKIWPGSGBNF-UHFFFAOYSA-N 204.229 1.204 0 50 BDAA in-vitro CCN(CC(N)=O)C(=O)[C@H]1CCCC(F)(F)C1 407959647 WWEPNCYUKQQXMK-QMMMGPOBSA-N 248.273 1.146 0 50 BDAA COc1ccc(CSC[C@@H](N)C(=O)O)cc1 2560708 PQPZSPJVMUCVAQ-SNVBAGLBSA-N 241.312 1.340 0 50 BDAA in-vitro C=CC(=O)N1CCOCC[C@H]1C(F)(F)F 1875375533 CWTWNGPKOMSZPG-ZETCQYMHSA-N 223.194 1.352 0 50 BDAA C=CC(=O)N[C@@H]1Cc2cccc(OC)c2C1 888098426 FOXIEGLFCPQWAY-SNVBAGLBSA-N 217.268 1.465 0 50 BDAA N=c1[nH]cnc2c3c(sc12)N1CCC[C@H]1N=C3 2049513535 UYUURSTZILLDCK-ZETCQYMHSA-N 245.311 1.463 0 50 BDAA O=C(O)C[C@H](C(=O)O)c1ccccc1O 164271 IIHNNMHVDJWLMG-ZETCQYMHSA-N 210.185 1.035 0 50 BDAA CNS(=O)(=O)Cc1ccc(Cl)cc1 1057108 YPYACBWYLBGTPU-UHFFFAOYSA-N 219.693 1.389 0 50 BDAA in-vitro O=C(O)CSC(=S)Nc1ccccn1 1560659 AFAFUUWGMJHGTR-UHFFFAOYSA-N 228.298 1.596 0 50 BDAA O=C(NCCCc1ccccc1)N1CCOCC1 2361028 PWTWLZWQNHDXSN-UHFFFAOYSA-N 248.326 1.661 0 50 BDAA COc1cc(-c2ccncc2)nc(N)n1 20119609 ONUYYQXCMZXISX-UHFFFAOYSA-N 202.217 1.129 0 50 BDAA C/C(I)=C\S(C)(=O)=O 4761419 JCAMMRLRHRKGPM-ONEGZZNKSA-N 246.069 1.327 0 50 BDAA CCCn1ncc(SC)c(O)c1=O 100650176 NFTJBEDCPIUEEM-UHFFFAOYSA-N 200.263 1.081 0 50 BDAA CCC(CC)C(=O)N[C@@H]1CCSC1=O 4559947 VRZBHSRTGWRIEV-MRVPVSSYSA-N 215.318 1.571 0 50 BDAA C[C@H]1Cc2cccc3c(=O)c(C(=O)O)cn1c23 20156519 WTGRJHKPPOBGIZ-ZETCQYMHSA-N 229.235 1.817 0 50 BDAA biogenic OCc1c[nH]c(C2(c3ccccc3)CC2)n1 62820512 BBWMCJSIOKEGQW-UHFFFAOYSA-N 214.268 1.982 0 50 BDAA CCOC(=O)C(=O)N1CCCc2ccccc21 2773415 VKNITXPXVPYYKI-UHFFFAOYSA-N 233.267 1.529 0 50 BDAA CSC[C@@H](C)C(=O)N1CCC(C(=O)O)CC1 123482863 FPAKGMDYOXLBHX-MRVPVSSYSA-N 245.344 1.309 0 50 BDAA COc1cc(N)ccc1N1CCN(C)CC1 36472586 AFEAGBCLWMVRHF-UHFFFAOYSA-N 221.304 1.029 0 50 BDAA FC(F)OC1CN(c2ncnc3[nH]ccc23)C1 435587234 BWYSXXXGJJTAQG-UHFFFAOYSA-N 240.213 1.386 0 50 BDAA CC(C)(C)OC(=O)N[C@]1(C)CCNC1 34480881 DIQWSFWWYVRXRO-SNVBAGLBSA-N 200.282 1.263 0 50 BDAA CCC1(C(=O)N2CC[C@H](C(=O)O)[C@H]2C)CC1 261579566 MHZJIIQHYGXLKC-BDAKNGLRSA-N 225.288 1.498 0 50 BDAA CNC[C@H]1CCCN1C(=O)c1cncc(F)c1 156744558 SOCUHHXLIZKMRC-LLVKDONJSA-N 237.278 1.045 0 50 BDAA COC(=O)[C@H]1C[C@H]2C[C@H](C2(C)C)[C@@]1(C)N 32098954 UIZCHFQVEWSSEE-HAYRHPOISA-N 211.305 1.559 0 50 BDAA C[C@@H]1C[C@@H](N)CCN1C(=O)/C=C/c1ccccn1 237484419 OFKCSVFTJRDARB-AIIUZBJTSA-N 245.326 1.433 0 50 BDAA C[C@@H]1COCCN1c1cc(NC2CC2)ncn1 334062042 ZAQPKUFYDSJSFR-SECBINFHSA-N 234.303 1.276 0 50 BDAA FC[C@H]1CN(C[C@@H]2CCSC2)CCO1 334860311 XMFAEQHEIHZQIG-UWVGGRQHSA-N 219.325 1.410 0 50 BDAA O=C(COC(F)F)N1C[C@H]2CCC[C@H]2C1 336116231 GFKMUMPBDKROCT-OCAPTIKFSA-N 219.231 1.484 0 50 BDAA COC(=O)[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)OC(C)(C)C 148618694 CYAPEITURDDFQZ-CIUDSAMLSA-N 241.287 1.557 0 50 BDAA Cc1nccn1CCN[C@H](C)CCn1cccn1 272337178 BEOVCDGALNAYOA-GFCCVEGCSA-N 247.346 1.456 0 50 BDAA CCOC(=O)c1nc(Cl)ncc1F 669370059 YGHPIVLSUXRHNF-UHFFFAOYSA-N 204.588 1.446 0 50 BDAA O=Cc1c(Br)cnc2c1OCCO2 66054375 JJNDHPAJDPGMOV-UHFFFAOYSA-N 244.044 1.428 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CC[C@]1(C)C(=O)O 66351357 HFEGSFBKYUXELG-SNVBAGLBSA-N 215.249 1.471 0 50 BDAA in-vitro Nc1ncc(Br)c(Cl)n1 64033549 ZNHIZVRENCRAPA-UHFFFAOYSA-N 208.446 1.475 0 50 BDAA in-vitro CCN(Cc1ccncc1)C(=O)c1cn(C)cn1 270355378 PSRJZHNROFHNAB-UHFFFAOYSA-N 244.298 1.477 0 50 BDAA CC(C)(C)[C@H]1OCC[C@@H]1CN[C@@H]1CCOC1 165782735 PFNLVFNUEJXUCJ-UTUOFQBUSA-N 227.348 1.816 0 50 BDAA CCC/C=C/[C@@H](O)C(=O)N[C@H](CCO)C(C)C 585129704 SEUBXTSGYONOHD-BYAJROORSA-N 243.347 1.227 0 50 BDAA O=C(COC[C@@H]1CCCO1)Nc1ccns1 585125704 CDSHEHLGZPZQGX-QMMMGPOBSA-N 242.300 1.277 0 50 BDAA C[C@H]1C[C@@H]1C(=O)COC(=O)c1cccc(O)n1 909289658 IAWPLWCRRVWZKI-YUMQZZPRSA-N 235.239 1.169 0 50 BDAA CC(=O)Nc1ccc(NC(=O)/C=C/C(=O)O)cc1 187700 BLZKIXNZGXLIKB-VOTSOKGWSA-N 248.238 1.224 0 50 BDAA CC1(C(=O)N2CC(c3ccncc3)C2)COC1 1857696059 KPNBXXUMUXHFJY-UHFFFAOYSA-N 232.283 1.044 0 50 BDAA COc1nc(N(C)Cc2ccoc2)ncc1F 1704309543 XEFQBJPWLADEJB-UHFFFAOYSA-N 237.234 1.854 0 50 BDAA CCS(=O)(=O)NC1CCC(F)(F)CC1 307057759 ZYQNGQUNDMPZAZ-UHFFFAOYSA-N 227.276 1.504 0 50 BDAA Cn1nc(Br)c2cc(N)ccc21 30677932 AANSJHKJTNWLNA-UHFFFAOYSA-N 226.077 1.918 0 50 BDAA in-vitro CN1CC[C@](O)(c2cccc(Cl)n2)C1 5668748 HMKJGWVDYKNYCB-SNVBAGLBSA-N 212.680 1.258 0 50 BDAA Cc1ccoc1C(=O)NCc1ccccn1 16622825 ADUHLSFBUYIWOG-UHFFFAOYSA-N 216.240 1.913 0 50 BDAA O=C(O)c1ccc(OCCn2ccnc2)cc1 169365016 XQGZSYKGWHUSDH-UHFFFAOYSA-N 232.239 1.660 0 50 BDAA in-man CC(C)(C)OC(=O)N1CC2CC1(C(=O)O)C2 20285663 ZCFGFDBKCBPYHR-UHFFFAOYSA-N 227.260 1.471 0 50 BDAA in-vitro OCc1ccccc1CN1CCOCC1 19796817 JOBIKMKNOFLXRQ-UHFFFAOYSA-N 207.273 1.011 0 50 BDAA in-vitro CNC(=O)C1CCN(Cc2ccccc2C)CC1 12334718 XUGKPVGRNNESBE-UHFFFAOYSA-N 246.354 1.953 0 50 BDAA Cc1cnc(C)c(NCCN2CCCCC2=O)n1 405337632 KMNYRLIDSCEHJR-UHFFFAOYSA-N 248.330 1.518 0 50 BDAA C[C@@H]1CCN(c2ncnc3[nH]ccc23)C[C@@H]1CO 621347968 QADBJYCOAKSYEU-NXEZZACHSA-N 246.314 1.413 0 50 BDAA COCC(C)(C)CNC(=O)CCc1cn[nH]c1 534654290 SDZPVVFNDYIVPD-UHFFFAOYSA-N 239.319 1.131 0 50 BDAA C[C@@H](c1ccccn1)N(C)Cc1cn(C)nn1 336701617 NZUUKMSUOMYOMS-JTQLQIEISA-N 231.303 1.403 0 50 BDAA Cc1cccc(CN(C)Cc2nn[nH]n2)c1C 1875332132 GTIHMUUORUZLKM-UHFFFAOYSA-N 231.303 1.449 0 50 BDAA COC(=O)[C@H]1CC[C@](C)(C(=O)OC)C1(C)C 160444 JTQKJWYDOXYYBH-PRHODGIISA-N 228.288 1.775 0 50 BDAA biogenic CC[C@H]1COCc2nnc(CCn3cccn3)n21 2356148368 SSILMKXIXLFTNK-JTQLQIEISA-N 247.302 1.199 0 50 BDAA C[C@@H]1CCCN(C(=O)C2CCNCC2)C1 4592772 ICQRQVGOGYEPCC-SNVBAGLBSA-N 210.321 1.245 0 50 BDAA in-vitro C[C@@H]1CCC[C@H](N[C@@H]2CCCCNC2=O)C1 4989207 QXPOPAWVLRBGAF-GRYCIOLGSA-N 224.348 1.823 0 50 BDAA CC1CCN(CC(=O)NC2CCCC2)CC1 6726851 BQSZPZYQCFTOOE-UHFFFAOYSA-N 224.348 1.777 0 50 BDAA COc1nn(C)cc1C(=O)N1CCCCC1 8736779 XYWZGEMGBYWCOX-UHFFFAOYSA-N 223.276 1.055 0 50 BDAA O=C(NC1=NCCS1)[C@@H]1C[C@H]2CC[C@H]1C2 101512833 HTYLXNMMALQHHI-XHNCKOQMSA-N 224.329 1.642 0 50 BDAA aggregator O=C1CCCc2nc(N3CCCC3)ncc21 9484777 ZHMDPINLJQISIJ-UHFFFAOYSA-N 217.272 1.596 0 50 BDAA CNC(=O)[C@H](C)Oc1ccc(Cl)cc1 58229863 QXEQWPCACNNDIY-ZETCQYMHSA-N 213.664 1.853 0 50 BDAA C/C(C(=O)O)=C(/C(=O)O)c1ccccc1 113233182 WMYRVJWWRBMLMI-CLFYSBASSA-N 206.197 1.629 0 50 BDAA O=c1[nH]cnc2cccc(Br)c12 26894425 QGHJLGZHULRQAJ-UHFFFAOYSA-N 225.045 1.686 0 50 BDAA in-vitro OCc1cccc(CNCc2cncs2)c1 124261647 OXMUQRIYULPHBT-UHFFFAOYSA-N 234.324 1.925 0 50 BDAA Nc1c(Cl)cc(C(F)(F)F)c[n+]1[O-] 2558755 JMOIDCHUBACJFR-UHFFFAOYSA-N 212.558 1.574 0 50 BDAA CCOC(=O)c1ccc2[nH]c(O)c(C)c(=O)c2c1 4632301 FEDDLCOMYQAPDG-UHFFFAOYSA-N 247.250 1.719 0 50 BDAA biogenic,in-vitro CCOC(=O)c1sc(N)nc1CC 39084893 HRGVNUVYDPUXDL-UHFFFAOYSA-N 200.263 1.464 0 50 BDAA in-vitro CCc1ccc(/C=C/C(=O)O[C@H]2CNOC2)o1 253417554 YHMUSZPTAIMTTI-QRGHLMKCSA-N 237.255 1.302 0 50 BDAA N[C@H](CCCOCc1ccccc1)C(=O)O 149954539 FRQHBPGMXDWMAZ-LLVKDONJSA-N 223.272 1.395 0 50 BDAA CCOC(=O)CCNCc1ccccc1OC 36984849 BXOAXAINJLHIFR-UHFFFAOYSA-N 237.299 1.738 0 50 BDAA Cc1nnc(CN2CCOC3(CCC3)C2)o1 154198188 KAQKRDVXCFTSSF-UHFFFAOYSA-N 223.276 1.133 0 50 BDAA C[C@H](N[C@H]1C[C@H](O)C1(C)C)c1cc2n(n1)CCC2 333935724 JUGXRVGOVFEFRK-XDTLVQLUSA-N 249.358 1.639 0 50 BDAA Cc1n[nH]c2c1c(=O)c1cc(O)ccc1n2C 34144106 UNEYISBAHRHGHT-UHFFFAOYSA-N 229.239 1.429 0 50 BDAA CC1(C)CNC[C@H](NC(=O)OC(C)(C)C)C1 138176398 QUTRKKUYVZIMQK-SECBINFHSA-N 228.336 1.899 0 50 BDAA c1cc2c(cc1N[C@@H]1CCCNC1)OCCO2 43324139 MCBAWRWVTZMMQS-LLVKDONJSA-N 234.299 1.622 0 50 BDAA Cc1ncoc1C(=O)N1CC(C)(C)[C@@](C)(O)C1 91486794 IXVSZALQPJGXFY-LBPRGKRZSA-N 238.287 1.216 0 50 BDAA CC[C@@H](NC(=O)c1cccnc1C)[C@H]1C[C@@H](O)C1 243901274 BARSCAITHYURLA-NTZNESFSSA-N 248.326 1.669 0 50 BDAA CNC(=O)c1ccc(-c2nc(C)no2)cc1 248025823 NMFGQMFMGGQGTQ-UHFFFAOYSA-N 217.228 1.405 0 50 BDAA CN(C[C@H]1CCC(=O)O1)CC1(CO)CCCC1 828686731 CNEICRMQLWRXIW-LLVKDONJSA-N 241.331 1.177 0 50 BDAA CC[C@H](C)N(C)C[C@H]1CC(=O)N(CC)C1 822623331 NSLXZJVCPZPVEN-WDEREUQCSA-N 212.337 1.585 0 50 BDAA C=CC(=O)N[C@@H]1C[C@H](OCC)[C@]12CCCO2 1336703269 YBYBAMGXJBIBDO-SCVCMEIPSA-N 225.288 1.015 0 50 BDAA Cc1cnc(C)c(N[C@H]2C[C@@](C)(O)C2)n1 957124537 NURGXYBETGMISB-JGZJWPJOSA-N 207.277 1.419 0 50 BDAA COCCNC(=O)c1ccc(F)c(F)c1 16626137 QVXUAIBZHFLVEV-UHFFFAOYSA-N 215.199 1.341 0 50 BDAA O=c1[nH]c2cnccc2n1CC(F)(F)F 166848620 HEZMQYREADYWOE-UHFFFAOYSA-N 217.150 1.287 0 50 BDAA CC(C)(C)OC(=O)N1CC2(C[C@@H]2C(=O)O)C1 91304802 YHMUQYORLLKZHP-SSDOTTSWSA-N 227.260 1.328 0 50 BDAA in-vitro COC(=O)c1cnnc(Br)c1 215479954 QKGRWCMZXKCAJV-UHFFFAOYSA-N 217.022 1.026 0 50 BDAA C[C@H]1CN(C(=O)[C@@]2(F)CCNC2)c2ccccc21 408519311 UAEQALDQGIHDHN-IINYFYTJSA-N 248.301 1.838 0 50 BDAA CCNC(=O)NCCN1Cc2ccccc2C1 170597897 RISPKVWDDBQWCR-UHFFFAOYSA-N 233.315 1.321 0 50 BDAA O=C(C[C@H]1CC1(F)F)NCc1ccncc1F 1857693472 YJJXZMLAEFBREL-QMMMGPOBSA-N 244.216 1.882 0 50 BDAA Cn1nc(C(F)(F)F)c(Cl)c1C(=O)O 2549523 JXWXOYNVUAWUIW-UHFFFAOYSA-N 228.557 1.791 0 50 BDAA in-vitro Cc1ncc(C(=O)N[C@@H](C)C(C)(F)F)[nH]1 334686209 OQUQPWWXNUSLRC-YFKPBYRVSA-N 217.219 1.492 0 50 BDAA CC(C)(C)NCc1ccc(OCCO)cc1 12381489 HPERJRAXRBLCKQ-UHFFFAOYSA-N 223.316 1.946 0 50 BDAA CC[C@H](C)Sc1nc(O)cc(=O)n1C 13957275 PZAKLTIDZDOPIG-LURJTMIESA-N 214.290 1.377 0 50 BDAA O=C1NC(=O)[C@]23CC=CC[C@]12CCCC3 17889162 GQWDTBUFUCDDTJ-TXEJJXNPSA-N 205.257 1.540 0 50 BDAA CC[C@H](C)C12CN3CCN(CC(C)(C3)[C@@H]1O)C2 19866363 UDVYIQVABLPQMT-FEPKRQSRSA-N 238.375 1.031 0 50 BDAA Cc1cccc(C(=O)OCCN2CCOCC2)c1 19877206 MMUPCRBGIJZGFN-UHFFFAOYSA-N 249.310 1.484 0 50 BDAA COc1ccc(Br)c2c1[C@H](O)CN2 169725895 XXHQYLDRTRRNOO-ZCFIWIBFSA-N 244.088 1.917 0 50 BDAA O=C([C@H]1CC12CCC2)N1CC(N2CCCCC2)C1 1857692791 USTHHTHJLNGSEA-CYBMUJFWSA-N 248.370 1.873 0 50 BDAA CO[C@@H](C)c1noc(COc2cncnc2)n1 901706304 KOOZEWFUYJWTNW-ZETCQYMHSA-N 236.231 1.146 0 50 BDAA COC(=O)CCc1cc2c(nc1C)NCCC2 1857780673 BXGVPTQGBARXFF-UHFFFAOYSA-N 234.299 1.854 0 50 BDAA CC(F)(F)C1(CS(N)(=O)=O)CCC1 1857780030 ZLJKFEHURPJSBY-UHFFFAOYSA-N 213.249 1.100 0 50 BDAA CC1(Cn2cc(-c3ccncc3)cn2)COC1 952992623 ASHZPTLMLZUPSQ-UHFFFAOYSA-N 229.283 1.982 0 50 BDAA C=CC(=O)Nc1cc(C)n(CC(C)C)n1 1775997460 JPCVABAGBAADKU-UHFFFAOYSA-N 207.277 1.972 0 50 BDAA CCN1C[C@H](N[C@@H]2C[C@H](C)n3ccnc32)CC1=O 333619174 YDMPJHGVASSALE-HBNTYKKESA-N 248.330 1.099 0 50 BDAA C[C@@H]1C[C@H](O)CN1C(=O)c1ccc(Cl)cc1 335835515 ZZVHJOBEHNITGX-KCJUWKMLSA-N 239.702 1.935 0 50 BDAA Oc1ccc(-c2nccn2C2CC2)cn1 1975100384 CWDBTVQPKXAIAV-UHFFFAOYSA-N 201.229 1.986 0 50 BDAA O=C(O)[C@H]1CC(=O)n2c(nc3ccccc32)S1 180605 FEOQRAMWJJLXDP-MRVPVSSYSA-N 248.263 1.626 0 50 BDAA CN(C)C(=O)[C@H](O)c1cccc2ccccc12 401247 FGSCQLQPYKOLDJ-CYBMUJFWSA-N 229.279 1.961 0 50 BDAA CO[C@H](C(=O)NC1CC1)c1ccccc1 566597 OEXGPRYSDVGBQY-NSHDSACASA-N 205.257 1.653 0 50 BDAA Cc1noc(C)c1C(=O)N[C@@H](C)[C@@H]1CCCO1 1053291 JYVXTLDEXZYELT-XVKPBYJWSA-N 238.287 1.589 0 50 BDAA O=C(O)[C@@]1(Cc2cccs2)CCCN1 4241234 WGTWXXCXKFNJAN-JTQLQIEISA-N 211.286 1.497 0 50 BDAA N[C@@H](C(=O)O)c1ccc(F)c(Cl)c1 4242536 DVSWHHQDQJPPBH-SSDOTTSWSA-N 203.600 1.564 0 50 BDAA in-vivo COc1cccc(C(=O)N[C@@H](C)[C@H]2CCCO2)c1 6742060 MDCNKEJWPGTWBX-GXFFZTMASA-N 249.310 1.993 0 50 BDAA c1ccc(CCN2CCCNCC2)cc1 20135908 KWDPAPUJVTXSDX-UHFFFAOYSA-N 204.317 1.524 0 50 BDAA CNC(=O)COc1ccccc1-c1nc(C)no1 64579727 ZCUJGLFYULNDTJ-UHFFFAOYSA-N 247.254 1.170 0 50 BDAA OC[C@H](CNc1ncccc1F)[C@H]1CCOC1 280912934 HRPJZBVFXZKIFB-UWVGGRQHSA-N 240.278 1.278 0 50 BDAA Fc1ccc([C@H]2NCCc3[nH]cnc32)cc1 5886621 ORABCGATFDOVFL-LLVKDONJSA-N 217.247 1.784 0 50 BDAA CC[C@H](CO)NC(=O)CCN1CCCC[C@@H]1C 253407926 OWJZNASWOHTXDV-NWDGAFQWSA-N 242.363 1.138 0 50 BDAA O=S(=O)(CC[C@@H]1CCCO1)C1CCOCC1 329909941 VKJPGJNJDNMSFC-JTQLQIEISA-N 248.344 1.149 0 50 BDAA Cn1cc(-c2cc(N)nc(N3CCCC3)n2)cn1 236121313 PDHJAIZAJZPJCK-UHFFFAOYSA-N 244.302 1.060 0 50 BDAA O=C(NCCc1cscn1)N1CC(F)C1 335991361 UTQJIQFZEGIJOJ-UHFFFAOYSA-N 229.280 1.049 0 50 BDAA O=C(O)c1ccc(C(=O)N2C[C@H]3C[C@@H]3C2)cc1 380397444 CCELYSRFRACBLC-GHMZBOCLSA-N 231.251 1.477 0 50 BDAA CN1CCCC[C@@H](NC(=O)OC(C)(C)C)C1=O 142787526 SWINVBZVWRAGFO-SECBINFHSA-N 242.319 1.522 0 50 BDAA COC(=O)C1CC(O)(c2ccccc2)C1 199807200 NIOCOUPGHASQHO-UHFFFAOYSA-N 206.241 1.457 0 50 BDAA Cc1nc(CN(C)[C@H](C)Cc2cnccn2)c[nH]1 97522548 KVGVCBCYLZXBEV-SNVBAGLBSA-N 245.330 1.571 0 50 BDAA Cc1cnc(N[C@H]2CC[C@@H](CN)C2)nc1 382455344 QGCMTXAURYWOSQ-ZJUUUORDSA-N 206.293 1.324 0 50 BDAA CCc1ccccc1[C@]1(O)CCCNC1 238316271 SWYMUJVPZWUYIT-ZDUSSCGKSA-N 205.301 1.820 0 50 BDAA CCOCCN1C[C@@H](C(=O)O)[C@H](C(C)C)C1 92038884 WCHRILHISZEMJD-WDEREUQCSA-N 229.320 1.312 0 50 BDAA CCc1nccn1CCN1CCC2(CCO2)CC1 244619984 FJRYABGMDIKWKD-UHFFFAOYSA-N 249.358 1.700 0 50 BDAA O=C([C@@H]1CCCOC1)N1C[C@H]2[C@H]3CC[C@@H](C3)[C@@H]21 245344028 WYWZXCZRUARELI-WJTVCTBASA-N 235.327 1.670 0 50 BDAA COC(=O)[C@H]1NCCc2cc(F)ccc21 259268255 GRNRABUTMWIFOX-JTQLQIEISA-N 209.220 1.186 0 50 BDAA CC1(C)C[C@H](N)CN(C(=O)OC(C)(C)C)C1 257961532 GXWAYKXSPPNTQV-VIFPVBQESA-N 228.336 1.981 0 50 BDAA Cc1cc(C(=O)N2CCC[C@H](N)C2)cc(C)n1 534644096 LVSQVLAEDKNOMO-LBPRGKRZSA-N 233.315 1.262 0 50 BDAA CCOC(=O)c1cc(=O)n2c(C)cccc2n1 260196095 MXRSVRINYLBZPS-UHFFFAOYSA-N 232.239 1.180 0 50 BDAA CCc1nnc(CN(C)C(=O)[C@@H]2CC=CCC2)o1 584903091 ANKOSUGXNSSHSP-SNVBAGLBSA-N 249.314 1.947 0 50 BDAA O=C1NCC2(CCC2)Oc2ccccc21 585139445 YASCFFLFWNEMNJ-UHFFFAOYSA-N 203.241 1.732 0 50 BDAA NCc1cc(-c2cc(N)ccc2F)n[nH]1 685949395 PMQZPUKZYBIEDJ-UHFFFAOYSA-N 206.224 1.257 0 50 BDAA CC(C)c1nc([C@@H]2CNC[C@H]2C2CC2)n[nH]1 685944003 USTKNOJGZHAIRM-VHSXEESVSA-N 220.320 1.641 0 50 BDAA CCn1ncc(NC(=O)[C@@H](C)n2cncn2)c1C 874817133 SSUGITGKLZZXCE-SECBINFHSA-N 248.290 1.003 0 50 BDAA S=C(NCc1ccncc1)NC1CCCC1 621370 NMZQVAOLHGFELG-UHFFFAOYSA-N 235.356 1.988 0 50 BDAA C[C@H](C(N)=O)[S@](=O)CC1CCCCC1 170979224 QAJSUUAIZXDZDZ-XLKFXECMSA-N 217.334 1.189 0 50 BDAA C[C@@H]1OCCC[C@@H]1C(=O)N(C)c1cccnc1 191643068 NAFJFJWJWJNOLN-JQWIXIFHSA-N 234.299 1.860 0 50 BDAA O=C(NC1CC=CC1)c1cc(O)nc(C2CC2)n1 654895108 AFTMWKLVEKNVNC-UHFFFAOYSA-N 245.282 1.508 0 50 BDAA CC(C)(O)[C@H]1CCN(C(=O)Cc2cccnc2)C1 216120429 IXOHXMLWAJJDJA-LBPRGKRZSA-N 248.326 1.244 0 50 BDAA COc1cccc(-c2nnc(N)s2)c1 335679 ANOZGAXEWJZHBU-UHFFFAOYSA-N 207.258 1.796 0 50 BDAA in-vitro CC(F)(F)c1cccc(NC(=O)CN)c1 335012876 KOBYUOQZTGPXIQ-UHFFFAOYSA-N 214.215 1.696 0 50 BDAA O=C(Nc1ncccc1O)[C@H]1C[C@@H]1C(F)F 336115038 XEJYSWUYESQQKP-WDSKDSINSA-N 228.198 1.627 0 50 BDAA OC1CCN(c2nccc(Cl)n2)CC1 16678717 ZIFNBFBGRRTLNQ-UHFFFAOYSA-N 213.668 1.091 0 50 BDAA in-vitro O=Cc1ccc(OCCN2CCOCC2)cc1 19735686 FGLXMUOMJOHGKH-UHFFFAOYSA-N 235.283 1.210 0 50 BDAA in-vitro CC[C@@]1(C(=O)NC[C@@H](C)SC)CCNC1 122372280 JJQFPSZRFOBAOO-MWLCHTKSSA-N 230.377 1.244 0 50 BDAA COCCNC(=O)c1ccc(F)cc1Cl 6741108 SPOQHUMTXNNQNY-UHFFFAOYSA-N 231.654 1.855 0 50 BDAA CC[C@@H](Oc1ccc2c(c1)CCC2)C(N)=O 16603414 GDVWLFBKNSKBRH-GFCCVEGCSA-N 219.284 1.818 0 50 BDAA Cc1ccc(OCCN2CCNCC2)cc1C 19620924 ICWHGXZRDRCHFG-UHFFFAOYSA-N 234.343 1.587 0 50 BDAA CN1CCN(C(=S)c2ccc(F)cc2)CC1 19842023 KVZCEULLYLTHGP-UHFFFAOYSA-N 238.331 1.749 0 50 BDAA C[C@@H]1CCCCN1C(=O)[C@@H]1[C@@H](C(=O)O)C1(C)C 169676192 KGENRCCKPMOQGZ-UTLUCORTSA-N 239.315 1.744 0 50 BDAA CN1CCC(=N)[C@@H](C(=O)Nc2ccccc2)C1 208027239 CFPUDCLRRPAOAX-NSHDSACASA-N 231.299 1.597 0 50 BDAA O=C(Nc1ccccc1)N1CCNCC1 2509712 YEQDVKYOHVLZPU-UHFFFAOYSA-N 205.261 1.124 0 50 BDAA in-vitro COC(=O)[C@H](O)c1ccccc1Cl 2579394 ZMPGBVQQIQSQED-MRVPVSSYSA-N 200.621 1.546 0 50 BDAA in-vitro CNCc1ccc(OC)c2ncccc12 19088239 PBQJRKNTVWCJKJ-UHFFFAOYSA-N 202.257 1.963 0 50 BDAA in-vitro Cc1cc(C(=O)Nc2nccnc2C2CC2)on1 906412913 QILDWXUWZWGLGU-UHFFFAOYSA-N 244.254 1.903 0 50 BDAA CC(=O)c1cn(C)nc1C1CCOCC1 952876761 WGRVVTNRBWAUCJ-UHFFFAOYSA-N 208.261 1.517 0 50 BDAA C[C@H](O)c1cc(-c2cnc(=N)[nH]c2)cs1 1875349608 DQZGQHYEFIFPEV-LURJTMIESA-N 221.285 1.671 0 50 BDAA CCc1csc(CN[C@H]2CCCNC2)n1 67956069 LIPFMTLEXGTWHS-JTQLQIEISA-N 225.361 1.547 0 50 BDAA CCOc1ccc(NC(=N)NC(=N)N(C)C)cc1 22203590 UWVKYXCULCJTPH-UHFFFAOYSA-N 249.318 1.518 0 50 BDAA C[C@]12N=NC[C@@H]1C(=O)N(c1ccc(F)cc1)C2=O 4721419 FTIHABPNVOCFAM-SKDRFNHKSA-N 247.229 1.540 0 50 BDAA CO[C@H]1CCN(C(=O)OC(C)(C)C)[C@H]1C(=O)O 141107634 KJHHOIMTQSCHFE-JGVFFNPUSA-N 245.275 1.095 0 50 BDAA Nc1nc(F)cc(NCc2ccccc2)n1 40335 ATIHFEARYJMWDF-UHFFFAOYSA-N 218.235 1.810 0 50 BDAA CCOC(=O)c1cn2nc(Cl)ccc2n1 161852 AZEPEWATPYRPBM-UHFFFAOYSA-N 225.635 1.559 0 50 BDAA in-vitro Cc1ccccc1NC(=O)CSc1ncn[nH]1 401034 BPYAEWGOTZVKRW-UHFFFAOYSA-N 248.311 1.844 0 50 BDAA COCC(=O)NCCc1ccc(OC)cc1 457965 YDAZXLJFURGUCD-UHFFFAOYSA-N 223.272 1.000 0 50 BDAA CN(C)C1=NN(Cc2ccccc2)C(=O)C1 1560966 PFAIMJPYVAUVLT-UHFFFAOYSA-N 217.272 1.294 0 50 BDAA COC(=O)[C@](C)(O)C(F)(F)C(F)(F)F 4269625 FVKRAAVMCALKMI-BYPYZUCNSA-N 222.109 1.108 0 50 BDAA O=C1NC[C@@H](COC[C@@H]2CC=CCC2)O1 4326936 BBNWURQUIAKTKC-ZJUUUORDSA-N 211.261 1.468 0 50 BDAA COCc1cc(=O)n2c(nc3ccccc32)[nH]1 100434925 VLIFNKSAADIPPR-UHFFFAOYSA-N 229.239 1.322 0 50 BDAA COc1ccccc1O[C@H](C)C(=O)NC1CC1 8494541 HOYRXIQBIIUUBR-SECBINFHSA-N 235.283 1.741 0 50 BDAA COc1ccc2c(c1)NC(=O)C[C@H]2CN 57938343 YISLSYGFYZIDGM-ZETCQYMHSA-N 206.245 1.080 0 50 BDAA CC(C)(C)C[C@@H](O)CNc1ncnc2nc[nH]c12 227356796 HHHIJWGTUHZZMS-MRVPVSSYSA-N 249.318 1.562 0 50 BDAA CCN1C(=O)[C@H]2CC(C)=C(C)C[C@@H]2C1=O 101010982 TTYUQVQPVPJGEA-UWVGGRQHSA-N 207.273 1.738 0 50 BDAA F[C@@H]1CN[C@H](c2nc(-c3cccnc3)no2)C1 409423014 KRDQPUVCMBXOJV-IUCAKERBSA-N 234.234 1.504 0 50 BDAA CC[C@]1(C(=O)O)CCCN(C(=O)CSC)C1 62869755 CGFPFJMHCGCMBJ-NSHDSACASA-N 245.344 1.453 0 50 BDAA N[C@@H](CO)c1cccc(C(F)(F)F)c1 36949534 OPEIEIUCYFMKJD-QMMMGPOBSA-N 205.179 1.698 0 50 BDAA in-vitro C/C=C/C=C/C(=O)N1C[C@@H]2CCCN2C[C@H]1C 252512785 VOZHTLGDLGETLF-DLUXLCHLSA-N 234.343 1.814 0 50 BDAA CS(=O)(=O)NCCSCc1ccco1 2990126 GOIMEQYBKCAFPM-UHFFFAOYSA-N 235.330 1.062 0 50 BDAA CC(=O)n1oc(C)c(Br)c1=O 216629391 ANGLGOLSOHTXRV-UHFFFAOYSA-N 220.022 1.172 0 50 BDAA C=CC(=O)N1CCO[C@]2(CCc3ccccc32)C1 328594625 ZVPVOIYKFOZNRU-OAHLLOKOSA-N 243.306 1.873 0 50 BDAA C=CC(=O)N1CCCC[C@H]1c1cnn(C)c1 328600375 XOXQLKPEPNXSGD-NSHDSACASA-N 219.288 1.660 0 50 BDAA O=C(c1ccc(-c2cc[nH]n2)o1)N1CCOCC1 32590482 LEXFTJGLYSOXEO-UHFFFAOYSA-N 247.254 1.142 0 50 BDAA c1cn(CCCOc2ccc3c(c2)OCO3)nn1 128081194 GJNKMCBLGGHHMV-UHFFFAOYSA-N 247.254 1.476 0 50 BDAA Cc1ncc(C(=O)N[C@H]2CC[C@@H](F)C2)[nH]1 334503301 VUKZIUFAKIAFFK-SFYZADRCSA-N 211.240 1.339 0 50 BDAA N[C@H]1CCc2nc(Br)sc2C1 95830916 BKZWJPJKNKMPQJ-BYPYZUCNSA-N 233.134 1.722 0 50 BDAA CCC(=O)N1CCN(C(=O)[C@@]23CCC[C@H]2C3)C1 335091335 LXYCEYRHTVMCLL-GXFFZTMASA-N 236.315 1.215 0 50 BDAA CC[C@H]1CN(C(=O)c2ccsn2)CCCO1 295206705 WBGIEAFYQLYTFH-VIFPVBQESA-N 240.328 1.784 0 50 BDAA C[C@@H]1[C@H](O)CCCN1C(=O)c1cc(F)c[nH]1 295838819 AZGHPIKNSARJLT-GMSGAONNSA-N 226.251 1.139 0 50 BDAA CCN(CC)C(=O)c1cc(N)cc(O)c1 261493910 LUPASYICCFORJR-UHFFFAOYSA-N 208.261 1.456 0 50 BDAA O=C(NCCCC[C@@H]1CCCO1)c1cn[nH]c1 584901076 KTBZRMDAFDLDTM-LLVKDONJSA-N 237.303 1.489 0 50 BDAA C=CC(=O)NCc1c(C)nc2ccccn12 1335299166 IFHLLPWDSCGMDM-UHFFFAOYSA-N 215.256 1.445 0 50 BDAA COc1cc(C)ccc1C(=O)Nc1nccn1C 1129914124 SUVRDEYBQWPSCE-UHFFFAOYSA-N 245.282 1.989 0 50 BDAA O=C(Cc1ccc(F)cc1)N[C@H]1C[C@H]2OCC[C@@H]12 1565508713 WUJPXFKITMEBIJ-RWMBFGLXSA-N 249.285 1.662 0 50 BDAA Cn1cc2nc(Cl)nc(Cl)c2n1 95743059 PLFZXMBGZDYSSV-UHFFFAOYSA-N 203.032 1.670 0 50 BDAA in-vitro O=C(CC(=O)c1ccccn1)c1ccccn1 100005308 DCGUVLMWGIPVDP-UHFFFAOYSA-N 226.235 1.932 0 50 BDAA in-vitro Cc1nc(CC2CCNCC2)sc1C(=O)O 402098021 NDBVJTMKQLWWOD-UHFFFAOYSA-N 240.328 1.692 0 50 BDAA C[Si](C)(C)NC(=O)N[Si](C)(C)C 169746825 MASDFXZJIDNRTR-UHFFFAOYSA-N 204.422 1.955 0 50 BDAA in-vitro CCc1nccn1CCCN[C@@H]1CCSC1 65387993 OLJWCPJVGQLPEX-LLVKDONJSA-N 239.388 1.931 0 50 BDAA O=[n+]1[nH]n(Cc2ccccc2)c2ccccc21 1078361266 YORXBKBLJBXAPH-UHFFFAOYSA-N 226.259 1.932 0 50 BDAA CCO[C@@]1(C)C[C@H]1NC(=O)N[C@H]1C[C@H]1C(F)F 1857528643 KNUNFQMLGUWVHN-UVMAFCGOSA-N 248.273 1.507 0 50 BDAA CC=C(C)c1nc(-c2cnn(C)c2)no1 1857533308 PAEWPRBMGJWXDL-UHFFFAOYSA-N 204.233 1.893 0 50 BDAA CCn1cc(OCc2cc(C)no2)cn1 228134127 LNTQQRPUXWPYLQ-UHFFFAOYSA-N 207.233 1.778 0 50 BDAA CCCc1cc(=O)n(-c2ccc(C(=O)O)cc2)[nH]1 618864 WZYVGPOGJAMEHI-UHFFFAOYSA-N 246.266 1.816 0 50 BDAA in-vitro Cn1nc(C(=O)OC(C)(C)C)cc1C=O 584879907 UQNCSHUEVCIWPG-UHFFFAOYSA-N 210.233 1.188 0 50 BDAA in-vitro Cc1cc(N2CC[C@H](C)C2)n2ncnc2n1 263728430 PMBBTVZOOIUBPD-QMMMGPOBSA-N 217.276 1.279 0 50 BDAA CN1CCN(C(=O)c2cc(F)ccc2F)CC1 16626226 GYXZLMLDVATEOS-UHFFFAOYSA-N 240.253 1.352 0 50 BDAA COc1cc(N2CC[C@@H](N)[C@H](F)C2)ccc1N 200028532 CVDXHDWVHRKADF-NXEZZACHSA-N 239.294 1.153 0 50 BDAA COC(=O)c1ccc2c(c1)NC(=O)CS2 78207 UFSVRHNRNVVBJR-UHFFFAOYSA-N 223.253 1.517 0 50 BDAA in-vitro O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1 56644 FXPLCAKVOYHAJA-UHFFFAOYSA-N 244.206 1.540 0 50 BDAA in-vitro O=C(O)C1(c2ccccc2)CCOCC1 198763 BWHJLSRDMNLSET-UHFFFAOYSA-N 206.241 1.819 0 50 BDAA biogenic,in-vitro Cn1cc(C(F)(F)F)nc1[C@@H]1CCCNC1 238860517 ZPUMPEAGLZCEBQ-SSDOTTSWSA-N 233.237 1.906 0 50 BDAA NC[C@@H](c1ccccc1)N1CCOCC1 19272595 WSNSRJWLIVDXDI-LBPRGKRZSA-N 206.289 1.019 0 50 BDAA in-vitro N=[S@]1(=O)CCCc2ncnc(Cl)c21 1772718130 VABCFNIOSJTNGU-ZDUSSCGKSA-N 217.681 1.482 0 50 BDAA O=C(O)[C@@H]1C[C@H]1C(=O)N1CCNc2ccccc21 386601646 UXNQFIBYQCZMGP-RKDXNWHRSA-N 246.266 1.166 0 50 BDAA C=CC(=O)N1CCC[C@H](n2cccc2)C1 863970807 UMGQPFYWLYTNRB-NSHDSACASA-N 204.273 1.838 0 50 BDAA N[C@@H]1c2ccccc2C[C@H]1NC(=O)N1CCCC1 1357686892 CEOKNSOKKLCNSF-CHWSQXEVSA-N 245.326 1.417 0 50 BDAA Nc1cnn2c(=O)c3ccccc3nc2c1Cl 335707 MFCOTOQMKXLYHH-UHFFFAOYSA-N 246.657 1.478 0 50 BDAA Cc1nn(-c2ccccc2)c(C)c1C(N)=O 109940 SBYOCAQGXQOWOO-UHFFFAOYSA-N 215.256 1.588 0 50 BDAA CCOC(=O)c1nc(C)[nH]c1C(=O)OCC 128257 YJQMMRDTIAPJRX-UHFFFAOYSA-N 226.232 1.072 0 50 BDAA COc1cc(OC)cc(C(=O)NC(C)C)c1 306814 BRCAQCNIVLXLIK-UHFFFAOYSA-N 223.272 1.842 0 50 BDAA CC[C@H](C)N1C(=O)CCC(=O)N1[C@H](C)CC 400312 WKDHKHBYZQXXLA-AOOOYVTPSA-N 226.320 1.949 0 50 BDAA CCOc1ccc(N2C(=O)CNC2=S)cc1 2534814 WCPYYANHAHKFBP-UHFFFAOYSA-N 236.296 1.306 0 50 BDAA COc1ccc2c(c1)CC[C@]1(C)C(=O)NN=C21 3106196 DEMXTLSXWTUFFB-ZDUSSCGKSA-N 230.267 1.482 0 50 BDAA CCOC(=O)CSc1nc2ncccc2[nH]1 4555690 MJCKILZAVXGDPB-UHFFFAOYSA-N 237.284 1.613 0 50 BDAA Cc1cc(C)n(Cc2c(C(=O)O)noc2C)n1 4992764 PUKLVRTZTBLAMZ-UHFFFAOYSA-N 235.243 1.543 0 50 BDAA Cc1c(Br)cnn1[C@H](C)C(=O)O 6254842 RQEJWQWOMHSIQI-RXMQYKEDSA-N 233.065 1.600 0 50 BDAA CC(C)(C)OC(=O)N[C@H]1C[C@@](C)(O)C1 102241284 MDBARZYXJRKEAH-GVJMRKKJSA-N 201.266 1.425 0 50 BDAA CCN[C@@H](C)C[C@H](C(=O)O)C(F)(F)F 25720943 XDLUGTVCMGNDMV-NTSWFWBYSA-N 213.199 1.638 0 50 BDAA Cc1cc(NC(=O)C[C@@H](C)n2cccn2)no1 20990953 OGGQODWVFMUPJN-MRVPVSSYSA-N 234.259 1.769 0 50 BDAA Cn1ccc(NC(=S)N2CCCCCC2)n1 6234764 ODSZQZBKDYIWFA-UHFFFAOYSA-N 238.360 1.993 0 50 BDAA CC(=O)c1cnc(SCC(=O)O)nc1C 5721644 FERRUCSHSCFFPP-UHFFFAOYSA-N 226.257 1.164 0 50 BDAA CC(C)[C@@H](C(=O)Nc1nc[nH]n1)n1cccc1 409414478 RURPJOZVQWRQDI-VIFPVBQESA-N 233.275 1.442 0 50 BDAA NC(=O)c1ccc(-c2csnn2)cc1 106830 PAVNUEROKSNSDS-UHFFFAOYSA-N 205.242 1.304 0 50 BDAA in-vitro O=C(O)CNc1ncnc2c1oc1ccccc12 3174790 PZLTURSFHDSGSO-UHFFFAOYSA-N 243.222 1.873 0 50 BDAA O=C(N[C@@H]1CC[C@H]1O)c1cccc(F)c1F 335507887 WUIMZMAXUPSXIW-RKDXNWHRSA-N 227.210 1.218 0 50 BDAA FC(F)[C@H]1CCCN1Cc1cnc[nH]1 335901379 YGTMJUGRNVRBNV-MRVPVSSYSA-N 201.220 1.639 0 50 BDAA Cc1nc(OC(F)F)c(C(=O)O)s1 145534249 AHLHUMOBYBIMTK-UHFFFAOYSA-N 209.173 1.751 0 50 BDAA CCc1ncc(C(=O)N2C[C@H](C)O[C@H](C)C2)cn1 95361394 GERAFFWVWPFVAJ-AOOOYVTPSA-N 249.314 1.288 0 50 BDAA CC[C@@H](NC(C)=O)c1nc(-c2cccnn2)no1 95502905 KIGUAQBIFGJDCP-MRVPVSSYSA-N 247.258 1.114 0 50 BDAA Cc1nc(C)c(C(=O)N2C[C@@H]3CCCN[C@@H]3C2)o1 97425620 AVCIQOLBEIAUEA-WDEREUQCSA-N 249.314 1.115 0 50 BDAA Cn1nc2c(c1NC(=O)[C@@]1(C)CCCO1)CCC2 267981370 VRUKHPDCMLGGEO-CYBMUJFWSA-N 249.314 1.416 0 50 BDAA COC(=O)Cc1cc(F)c(C)cc1F 261092269 VRESIEJHQOFLPU-UHFFFAOYSA-N 200.184 1.989 0 50 BDAA Cc1cnc([C@@H](C)NC(=O)c2cccc(N)n2)[nH]1 534675030 UUECYUHIZITLMC-MRVPVSSYSA-N 245.286 1.186 0 50 BDAA Cn1cncc1-c1nccnc1[C@H]1CCCNC1 205689586 XASLQSXOSABSOG-JTQLQIEISA-N 243.314 1.344 0 50 BDAA Cc1ccc2c(c1)[C@H](C)CN[C@H]2C(=O)O 395368157 JJJBYLYEOSOSDJ-LDYMZIIASA-N 205.257 1.827 0 50 BDAA biogenic N[C@@]12C[C@@H]1CN(C(=O)OCc1ccccc1)C2 575440829 JUVCIMRPEDATGP-DGCLKSJQSA-N 232.283 1.356 0 50 BDAA Cc1ncc(C(=O)NC(C2CC2)C2CC2)c(O)n1 584895903 WVSHTHQHILIESI-UHFFFAOYSA-N 247.298 1.409 0 50 BDAA O=C(O)C[C@@H]1CCC2(CCOCC2)CO1 585139467 JXSFVFCLQZFQPF-VIFPVBQESA-N 214.261 1.437 0 50 BDAA CCC1=NO[C@@H](CN(C)Cc2c[nH]nc2C)C1 670465151 VMAWFOVOJJEWSP-GFCCVEGCSA-N 236.319 1.705 0 50 BDAA CSCCc1nc([C@H]2CCCCN2C)n[nH]1 670447670 BJJHYRYLRQJAMY-SECBINFHSA-N 240.376 1.867 0 50 BDAA C=CC(=O)N(C)[C@H]1CCN(CC)[C@@H](C)C1 952888354 VXAIHIPQUQLGFM-QWRGUYRKSA-N 210.321 1.504 0 50 BDAA COc1cccc2c1[C@@H](O)N(C(C)(C)C)C2=O 65337203 HMCZLBSINNXAJN-GFCCVEGCSA-N 235.283 1.940 0 50 BDAA in-vitro CSc1ncc(C=O)c(SC)n1 95616343 NXOAMBKQNWXFAM-UHFFFAOYSA-N 200.288 1.733 0 50 BDAA in-vitro CC/C=C(\C)C(=O)N[C@H](C)CCC(=O)O 216723740 GYZBOGUABGXMHC-WHXYTISESA-N 213.277 1.712 0 50 BDAA CSC[C@H](O)CN[C@@H]1CCCC1(C)C 170612356 GWVRHTKBFKDMSV-NXEZZACHSA-N 217.378 1.879 0 50 BDAA C=CC(=O)N1CCC[C@@H]1[C@H]1CCCCO1 725634696 GXRSLRVOCIVZTN-GHMZBOCLSA-N 209.289 1.733 0 50 BDAA Cn1ccnc1-c1nccn1C1CCOCC1 1857740006 DJWLYPJXNXUOOP-UHFFFAOYSA-N 232.287 1.635 0 50 BDAA Brc1n[nH]c(Br)n1 4829562 FRAKFBWDPXYIQO-UHFFFAOYSA-N 226.859 1.330 0 50 BDAA in-vitro Cc1n[nH]cc1CNC(=O)N[C@]1(C)CC1(C)C 663691149 YNVAIACXQSXIHI-GFCCVEGCSA-N 236.319 1.706 0 50 BDAA COC(=O)c1ccc2nnc(C(C)(C)C)n2c1 135319055 BSBFVNYXTNYWGB-UHFFFAOYSA-N 233.271 1.813 0 50 BDAA Cc1cc(C(=O)NCC(C)C)ccc1N 19093009 IZPMKWBCJMILPC-UHFFFAOYSA-N 206.289 1.963 0 50 BDAA in-vitro CS[C@H](C)CNC(=O)CC1CCNCC1 122325131 BTAOYBTWDGRBMO-SECBINFHSA-N 230.377 1.244 0 50 BDAA Cc1ccc(CN2CC[C@H](CN)C2)cc1 11891273 RHENEKJMZAABBP-CYBMUJFWSA-N 204.317 1.776 0 50 BDAA COc1cccc(OC[C@@H]2CCNC2)c1 14632417 LPKYNBRKPVLGDN-SNVBAGLBSA-N 207.273 1.684 0 50 BDAA CC(C)(C)OC(=O)c1ccc(C(=O)O)cn1 150120934 NWCJEGQLVCKYES-UHFFFAOYSA-N 223.228 1.735 0 50 BDAA Cc1c(-c2cc(C(=O)O)no2)cnn1C 2537762 NYHSVIQOOWQYNS-UHFFFAOYSA-N 207.189 1.082 0 50 BDAA in-vitro O=C(O)CCc1nc(-c2ccc(F)cc2)no1 4218251 BUMRHSFCLPSTJE-UHFFFAOYSA-N 236.202 1.893 0 50 BDAA in-vitro NC(=O)c1cccc(NC(=O)c2ccco2)c1 12671737 LAHKQTJHIWPUKX-UHFFFAOYSA-N 230.223 1.631 0 50 BDAA C=CC(=O)N1CCC(OC[C@H]2CCOC2)CC1 863971476 UWTGRHVZXPBCEG-NSHDSACASA-N 239.315 1.217 0 50 BDAA CCCC(=O)N(C)CC[C@@H](N)C(C)C 127742098 GGQARMYOIQQIDB-SNVBAGLBSA-N 200.326 1.618 0 50 BDAA CC1=CCC[C@H](C)[C@H]1CNCc1ncnn1C 152611287 OWMKWDJAEDGDTD-RYUDHWBXSA-N 234.347 1.897 0 50 BDAA Cc1ncnc(N2CCC[C@H](CO)CC2)c1F 378802147 UXYCLBXDBRSVIZ-JTQLQIEISA-N 239.294 1.523 0 50 BDAA O=C1NCCCC[C@@H]1n1ccnc1-c1ncc[nH]1 2100544723 GURNAJQSWLMOKL-VIFPVBQESA-N 245.286 1.114 0 50 BDAA O=C(N1CCOCC1)C(Cl)(Cl)Cl 79256 GDPGGCADYVWIBK-UHFFFAOYSA-N 232.494 1.215 0 50 BDAA Nc1cc(-c2ccc(Cl)cc2)nc(N)n1 81961 RGQMMCAWKASJGS-UHFFFAOYSA-N 220.663 1.961 0 50 BDAA O=C(N[C@H]1CCCCO1)c1ccccc1 398489 ACJOIWBNYDPODS-LLVKDONJSA-N 205.257 1.943 0 50 BDAA NNC(=S)Nc1ccc(F)c(Cl)c1 402114 SOAZTUZCAXZNFN-UHFFFAOYSA-N 219.672 1.639 0 50 BDAA O=C(NCC(=O)N1CCCC1)C1CCCCC1 1467798 RZZANKUHYFAZAO-UHFFFAOYSA-N 238.331 1.305 0 50 BDAA CCNC(=O)C(=O)Nc1ccccc1Cl 2864796 NAMLAZYHXTWLFJ-UHFFFAOYSA-N 226.663 1.415 0 50 BDAA O=C(c1cn[nH]c1)N1CCC(C(F)F)CC1 307874188 BOBJPXGKGPKGNT-UHFFFAOYSA-N 229.230 1.527 0 50 BDAA CCOC(=O)[C@@H](CN)Cc1ccc(F)c(F)c1 20580199 PGUZJRQJDGYKNN-SECBINFHSA-N 243.253 1.645 0 50 BDAA CN1C(=O)COc2ncc(Br)cc21 115126368 XJLPRCAEEWZDII-UHFFFAOYSA-N 243.060 1.199 0 50 BDAA COC(=O)c1ccc(CN2CCN(C)CC2)cc1 20230861 MEYCYFIWDAQKQK-UHFFFAOYSA-N 248.326 1.221 0 50 BDAA in-vitro NC[C@H]1CC1(Br)Br 307734552 VPYVEHIISRNXPD-GSVOUGTGSA-N 228.915 1.451 0 50 BDAA C=CC(=O)N1CCO[C@@H](c2ccsc2)C1 848979701 YOJJGGVTLBCGSF-SNVBAGLBSA-N 223.297 1.834 0 50 BDAA Cc1ccn(-c2ccc(C(=O)O)cc2)n1 938937 DYLOJVSWTZSAAA-UHFFFAOYSA-N 202.213 1.879 0 50 BDAA in-vitro CN(C)C1=NC(=O)[C@H](c2ccccc2)S1 71774201 FLCLWJHXLHOEJA-VIFPVBQESA-N 220.297 1.919 0 50 BDAA C[C@H](Cc1cnccn1)N(C)C(=O)c1ccco1 219018895 YTGRCFCGILKUKB-SNVBAGLBSA-N 245.282 1.773 0 50 BDAA Cn1nc(-c2c(F)cccc2F)nc1N 128255745 ZNCIHXKQSBQQAG-UHFFFAOYSA-N 210.187 1.343 0 50 BDAA CC[C@@H](NC(=O)c1ncccc1C)C1CC(O)C1 219330337 QZMUHJJTVWUAAT-HTAVTVPLSA-N 248.326 1.669 0 50 BDAA C[C@H](C(=O)N[C@@H]1CCCC[C@@H]1C(N)=O)C1CC1 177726737 JYMDJAZUFUQHLQ-INTQDDNPSA-N 238.331 1.193 0 50 BDAA CNC(=O)COc1ccc(C[C@@H]2CCCO2)cc1 82083539 WVNQTOIJYHNGPC-ZDUSSCGKSA-N 249.310 1.533 0 50 BDAA O=C(O)CC(=O)Cc1ccc(Cl)cc1 144978395 CYBVPRFKYAJEGB-UHFFFAOYSA-N 212.632 1.926 0 50 BDAA COCCN1CC[C@H](O)[C@@H]2CCCC[C@H]21 230025990 AHGSGJBYLULRAA-UTUOFQBUSA-N 213.321 1.258 0 50 BDAA Nc1nc(Cl)c2c(Br)c[nH]c2n1 90601725 BAGYMQRDQLTABD-UHFFFAOYSA-N 247.483 1.956 0 50 BDAA COCCNCc1c(F)cncc1F 685946907 WVQZBTDTTMQIDJ-UHFFFAOYSA-N 202.204 1.096 0 50 BDAA CC1CCC([C@H](N)C2(O)CCNCC2)CC1 958528622 XDZIOXRSVXHMND-MCIGGMRASA-N 226.364 1.255 0 50 BDAA CCCCOC(=O)[C@H](N)Cc1ccsc1 1772801724 XPOMQSPITSDPFU-SNVBAGLBSA-N 227.329 1.961 0 50 BDAA COc1cc(Br)c[nH]c1=O 85224799 PTFYUJWNSXKSFV-UHFFFAOYSA-N 204.023 1.146 0 50 BDAA in-vitro Cc1oc(NC(=O)[C@H]2CCCO2)nc1C1CC1 585125163 IWEFQYXYOYAUGM-SECBINFHSA-N 236.271 1.978 0 50 BDAA CCCN(CCC(=O)O)C[C@@H]1CCCCO1 225476121 SQOFAGUPJXGURO-NSHDSACASA-N 229.320 1.742 0 50 BDAA O=C(NCCN1CCCCC1)c1cccnc1 3024510 KMDOMWZXNULEPX-UHFFFAOYSA-N 233.315 1.297 0 50 BDAA c1ncc(-c2nccn2C[C@@H]2CCCOC2)cn1 1875243405 GDHWCNVUFJEZTL-NSHDSACASA-N 244.298 1.767 0 50 BDAA CN1CCN(c2ccccc2C=O)CC1 165756 GSRYZPWIWYYROI-UHFFFAOYSA-N 204.273 1.251 0 50 BDAA in-vitro NS(=O)(=O)c1cccc(OC(F)(F)F)c1 2243157 PPKQBZLWPZIXOQ-UHFFFAOYSA-N 241.190 1.233 0 50 BDAA in-vitro COC(=O)[C@@H](N)c1cccc(Br)c1 26423347 UMYOROLJNUQQTA-QMMMGPOBSA-N 244.088 1.622 0 50 BDAA in-vitro CCNC(=O)[C@@H]1CC(=O)N(c2cccc(C)c2)C1 16578647 LYSOJESVHWQXBV-LLVKDONJSA-N 246.310 1.484 0 50 BDAA Nc1cc(=O)[nH]c(SCc2ccccc2)n1 18106645 USCKGDQJCBTIGK-UHFFFAOYSA-N 233.296 1.644 0 50 BDAA COc1ccc(C(C)=O)cc1CN1CCOCC1 19535117 KAPLNQBKFJMRTN-UHFFFAOYSA-N 249.310 1.730 0 50 BDAA CCOC(=O)[C@H]1CS[C@@H]([C@@H]2CC=CCC2)N1 169677055 JSJMOWNYJADTCQ-MXWKQRLJSA-N 241.356 1.937 0 50 BDAA C=CC(=O)N1CCC[C@H](c2ccn(C)n2)C1 1120463219 XIFMFJGORPUURC-JTQLQIEISA-N 219.288 1.312 0 50 BDAA C=CC(=O)NCCN(C)[C@H](C)c1ccccn1 1875368224 ZNWLXPVNEZLTEW-LLVKDONJSA-N 233.315 1.377 0 50 BDAA C=CC(=O)NCc1ncoc1C(F)(F)F 1776005448 JAALWKJYMKXTFV-UHFFFAOYSA-N 220.150 1.496 0 50 BDAA Cc1cnc(N2CCN3CCCC[C@H]2C3)nc1 1776005948 RBOASHXZNJAGTK-LBPRGKRZSA-N 232.331 1.460 0 50 BDAA CSCC(=O)NCCc1noc(C(C)C)n1 670445938 IITDGKCJNXOMAJ-UHFFFAOYSA-N 243.332 1.215 0 50 BDAA C[C@](O)(CNc1ncc(Cl)cn1)C1CC1 308998482 QOFDKVKOALVMCM-JTQLQIEISA-N 227.695 1.703 0 50 BDAA N[C@H](C(=O)NC[C@H]1C[C@@H]1C1CCC1)C1CCC1 1615044625 FVHUQJATJRWJPB-UPJWGTAASA-N 236.359 1.666 0 50 BDAA CCOC(=O)c1c(C)oc(C)c1CNC(N)=O 4727348 YSTIPIHRUWIUBR-UHFFFAOYSA-N 240.259 1.241 0 50 BDAA O=C1Nc2ccccc2[C@]1(O)Cc1ccccn1 81510 NGKGBFMNFGPGGV-CQSZACIVSA-N 240.262 1.464 0 50 BDAA in-vitro CCOC(=O)c1c(NC=O)sc2c1CCC2 227389 BGWVDRPZXMCPLG-UHFFFAOYSA-N 239.296 1.982 0 50 BDAA CCC(=O)Nc1ccccc1OC(C)=O 410091 WKFSVKXCEGFVLJ-UHFFFAOYSA-N 207.229 1.960 0 50 BDAA CCOC(=O)C[C@]1(C)OCC[C@H](C)O1 443041 ILZUPRLMRSPNAC-WCBMZHEXSA-N 202.250 1.481 0 50 BDAA COC(=O)CNc1ccc2c(c1)OCO2 470417 OBXAWNJYVSCLBR-UHFFFAOYSA-N 209.201 1.000 0 50 BDAA O=C(Nc1ncccc1Cl)[C@@H]1CCCO1 2736723 HAZDQKIOKLTCOS-QMMMGPOBSA-N 226.663 1.853 0 50 BDAA COCCOCP(C)(=O)COCCOC 3105913 GROXRMUFYZHPEM-UHFFFAOYSA-N 240.236 1.220 0 50 BDAA COC(=O)C[C@H](N)c1ccc(OC)c(OC)c1 4219113 DPDHEFCLHFWWJB-VIFPVBQESA-N 239.271 1.267 0 50 BDAA CCCCOc1ccc(OCC(=O)NC)cc1 6701136 REVGTLIPYFBWCC-UHFFFAOYSA-N 237.299 1.990 0 50 BDAA NCCCN1CC[C@H](c2ccccc2)C1 8737716 ZVWBNKZIXYWKTC-ZDUSSCGKSA-N 204.317 1.825 0 50 BDAA C[C@H]1C[C@@H](C)CN(C(=O)NC[C@H](C)C(=O)O)C1 227128549 LJXCXTRCJRNUHZ-AEJSXWLSSA-N 242.319 1.395 0 50 BDAA NC[C@H](CP(=O)(O)O)c1ccc(Cl)cc1 25725607 VSGNGLJPOGUDON-MRVPVSSYSA-N 249.634 1.560 0 50 BDAA in-vivo O=C(O)CC(=O)Nc1ccc(F)cc1F 1393426 BLRHZPRRWUULKK-UHFFFAOYSA-N 215.155 1.378 0 50 BDAA CN[C@@H](C)Cc1cc(OC)ccc1OC 11596833 RSDBPMOXIPCTPN-VIFPVBQESA-N 209.289 1.854 0 50 BDAA biogenic,in-vitro CC1(C)C[C@@H]1C(=O)N1C[C@H]2[C@@H](N)CC[C@H]2C1 121928819 WMEITKWCKLAADZ-ZDCRXTMVSA-N 222.332 1.228 0 50 BDAA O=C(CO)N1CCC(CC(F)(F)F)CC1 335947476 MYHYTPCFWSCDRJ-UHFFFAOYSA-N 225.210 1.170 0 50 BDAA C[C@@H](N)C(=O)N1CC[C@H](Cc2ccccc2)[C@H]1C 261850903 OTYMYAQDQPEUAZ-YRGRVCCFSA-N 246.354 1.813 0 50 BDAA FC(F)C1CCN(c2cnccn2)CC1 336363503 KTPXXJWDMQIZOJ-UHFFFAOYSA-N 213.231 1.958 0 50 BDAA Cc1cccc([C@H](CN)N2CC[C@H](C(=O)O)C2)c1 35622866 XYOAUMXMCZGYKN-STQMWFEESA-N 248.326 1.401 0 50 BDAA COc1cccc2c1NC(=O)C21CCNCC1 214141953 DSPUWEVLYKZPOM-UHFFFAOYSA-N 232.283 1.269 0 50 BDAA C[C@]1(C(=O)N2CCn3cncc3C2)CCCCO1 72147293 MSZRECDVNOIKBE-CYBMUJFWSA-N 249.314 1.185 0 50 BDAA CCC(=O)C1(C(=O)N2CC(OC(F)F)C2)CC1 450963778 DPQGHEYUNQTMQD-UHFFFAOYSA-N 247.241 1.196 0 50 BDAA COC(=O)c1cc(Br)cnc1F 40448866 QWPLSFRRQYGYTD-UHFFFAOYSA-N 234.024 1.770 0 50 BDAA CC1(c2nc([C@@H]3CCOC3)no2)CCNCC1 87804002 GJJMTLMTEWDERZ-SECBINFHSA-N 237.303 1.215 0 50 BDAA Nc1cncc(-c2cccc(-n3cnnc3)c2)c1 426395086 ACEJBOZUBWPNDP-UHFFFAOYSA-N 237.266 1.912 0 50 BDAA COC(=O)c1ncccc1C(=O)OC(C)(C)C 257936659 BVLVPCJOKXXMHU-UHFFFAOYSA-N 237.255 1.824 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@H]2CN[C@@H]2C(C)(C)C1 261507504 JHFGTUJMJRBKRC-UWVGGRQHSA-N 240.347 1.851 0 50 BDAA CCOC(=O)CCc1nc(C(N)=S)cs1 379779576 FLKQSNSGSZONOA-UHFFFAOYSA-N 244.341 1.273 0 50 BDAA Cn1ncc(CNC(=O)OC(C)(C)C)c1N 700751011 ZDHNNSFCCYLNSA-UHFFFAOYSA-N 226.280 1.027 0 50 BDAA CCOC(=O)[C@@H](N)Cc1c[nH]c2ccc(O)cc12 53270983 HIHZWVKQSWRKCO-NSHDSACASA-N 248.282 1.306 0 50 BDAA in-vitro O=C(O)c1ccc(Br)c(CO)c1 71260702 ZKHGQEFOBYVUFQ-UHFFFAOYSA-N 231.045 1.640 0 50 BDAA in-vitro c1ccc(CN2C[C@H]3CCNC[C@@H]32)cc1 84237998 BLCVYHKAZCBAKF-OLZOCXBDSA-N 202.301 1.480 0 50 BDAA in-vitro C[C@H](NCCOCCN(C)C)c1ccsc1 170606798 UPVZBAMPVJVESX-NSHDSACASA-N 242.388 1.977 0 50 BDAA CN(CC1CC1)c1cc(C(=O)O)ccn1 37926134 YNMOGTVJSHJGOV-UHFFFAOYSA-N 206.245 1.626 0 50 BDAA in-vitro C[C@H]1CN(C(=O)c2ccncc2)C[C@H](C)O1 1053725 JLMUOLDNTODLMT-UWVGGRQHSA-N 220.272 1.331 0 50 BDAA COc1nccnc1NCc1noc(C(C)C)n1 1529145463 JYNSPYMFVBVGEU-UHFFFAOYSA-N 249.274 1.604 0 50 BDAA Cc1ccccc1N1C[C@H](C(=O)O)CC1=O 317522 GWCVJEVNUIDHPH-SECBINFHSA-N 219.240 1.433 0 50 BDAA in-vitro Cc1cnn(CCN[C@H](C)c2cnn(C)c2)c1 123996723 ZARRNSJIOOSWBP-LLVKDONJSA-N 233.319 1.276 0 50 BDAA CC[C@@H](NC(=O)c1ncc[nH]1)c1ccncc1 669115588 YMEUVKGEPAJLDN-SNVBAGLBSA-N 230.271 1.686 0 50 BDAA CN[C@@H](CN1CCOCC1)c1ccccc1 22913538 FMZRRIHWLOAPQX-ZDUSSCGKSA-N 220.316 1.279 0 50 BDAA in-vitro Cc1cnc(N)c(I)c1 29786633 GSRKHYYLAZKHSA-UHFFFAOYSA-N 234.040 1.577 0 50 BDAA in-vitro COC(=O)CCC(=O)c1ccccc1N 34352328 LRIKFAUEEGOUQL-UHFFFAOYSA-N 207.229 1.405 0 50 BDAA in-vitro Cc1ccc(CNC(=O)C2CCNCC2)cc1 5126691 ULJXLBQGZILJIY-UHFFFAOYSA-N 232.327 1.611 0 50 BDAA Cc1ccc(-n2nnc(C(=O)O)c2C)cc1 11888144 NREIBQOWBHBDHC-UHFFFAOYSA-N 217.228 1.582 0 50 BDAA NCc1ccc(OC2CCOCC2)cc1 12370473 QPNQGXQLNABWSW-UHFFFAOYSA-N 207.273 1.703 0 50 BDAA COC(C)(C)C(=O)Nc1cccc(C(=O)O)c1 225459908 SQRPILQRICWULH-UHFFFAOYSA-N 237.255 1.748 0 50 BDAA CN(C)[C@@H](C(=O)O)c1ccc2c(c1)OCO2 16873049 OYCPFYDYHYAJGQ-SNVBAGLBSA-N 223.228 1.103 0 50 BDAA in-vitro CC(C)(C)OC(=O)NCCc1ocnc1CN 1857778330 ZHHIDLSKIHBFRD-UHFFFAOYSA-N 241.291 1.201 0 50 BDAA C=CC(=O)N1Cc2ccccc2O[C@H](C)C1 863971562 YTOFJSVHPJUPCH-SNVBAGLBSA-N 217.268 1.982 0 50 BDAA c1c(C2CCNCC2)noc1CN1CC2CC1C2 1875284166 PEGDGANLWHTMET-UHFFFAOYSA-N 247.342 1.736 0 50 BDAA CCC(=O)Nc1nc(C)n(-c2ccccc2)n1 891265728 RBSMFGWFUAZLTQ-UHFFFAOYSA-N 230.271 1.924 0 50 BDAA Cc1nc(O)cc(N[C@H](C)Cc2ccncc2)n1 892831606 IMJJACLJCQUBIK-SECBINFHSA-N 244.298 1.929 0 50 BDAA O=C(NCCc1cnc(O)nc1)[C@H]1CC=CCC1 899725204 VPLQJVNEWORQKL-NSHDSACASA-N 247.298 1.197 0 50 BDAA CN(CC1CCC1)[C@H]1CCC[C@H]1S(C)(=O)=O 252511399 GJULPFBKSSPPMM-NWDGAFQWSA-N 245.388 1.684 0 50 BDAA CC(C)c1cc(N[C@@H]2CC[S@](=O)C2)ncn1 309461524 OZRJLBOZCGWCJH-ABKXIKBNSA-N 239.344 1.533 0 50 BDAA CCCC(=O)N1CCC(c2cnc[nH]2)CC1 336563280 CTKXEWNNVHCNCR-UHFFFAOYSA-N 221.304 1.916 0 50 BDAA CCOC(=O)c1ccc2nnsc2c1 336561 HPYPREPMKIVNBF-UHFFFAOYSA-N 208.242 1.868 0 50 BDAA CC(=O)N[C@H]1C(=O)Nc2c(C)cc(C)cc21 210600 ACEXHFDCLSWWCL-LLVKDONJSA-N 218.256 1.433 0 50 BDAA Cc1[nH]c2ccccc2c1CCC(N)=O 300337 DJZHCDSGYKLAOD-UHFFFAOYSA-N 202.257 1.894 0 50 BDAA COc1ccc2[nH]c(SCC(=O)O)nc2c1 349908 MDTNWUVHKLFAHT-UHFFFAOYSA-N 238.268 1.748 0 50 BDAA CN1C(=O)Cc2c(Br)ccnc21 299889395 ISOCZSVWMIMQSR-UHFFFAOYSA-N 227.061 1.363 0 50 BDAA CCOC(=O)N(C(C)=O)C(=O)OCC 2519430 JZEFJZBFAXFCJP-UHFFFAOYSA-N 203.194 1.148 0 50 BDAA CCOc1ccc(Nc2nc(=O)[nH]nc2C)cc1 4370212 ICQDBVXYTCDRPN-UHFFFAOYSA-N 246.270 1.616 0 50 BDAA COc1cccc(-c2nn3cnnc3s2)c1 4487466 HRORJZAMWMHMMV-UHFFFAOYSA-N 232.268 1.861 0 50 BDAA Cn1c([C@H](O)c2ccccc2)n[nH]c1=S 6557188 PUHARJNOBAHWFF-MRVPVSSYSA-N 221.285 1.559 0 50 BDAA C[C@H](NC(=O)Cc1ccccc1)[C@H]1CCCO1 6700161 AVSMEBRTAXMLQK-WCQYABFASA-N 233.311 1.913 0 50 BDAA CCN1CC[C@H](N[C@@H]2C[C@H]3CC[C@H]2O3)[C@H](C)C1 110688984 KNJSFKDHHQYPPF-RKQHYHRCSA-N 238.375 1.626 0 50 BDAA CSc1nsc(SCC(=O)O)n1 8362700 KJVRLGYTSYPHKO-UHFFFAOYSA-N 222.316 1.437 0 50 BDAA Cc1ccc(C(=O)N2CCCN(C)CC2)o1 6741105 VGEZXSQEYHDUCR-UHFFFAOYSA-N 222.288 1.366 0 50 BDAA COc1ccc(OC)c(-n2cnnc2C)c1 67641656 OXLZCKVMVJLNCD-UHFFFAOYSA-N 219.244 1.593 0 50 BDAA CCC(CC)N[C@H]1C=CS(=O)(=O)C1 65394379 ZWULDANSRDNCFL-VIFPVBQESA-N 203.307 1.075 0 50 BDAA CCOC(=O)C(C(=O)OCC)c1ccsc1 33506369 AURROROYQPIDRG-UHFFFAOYSA-N 242.296 1.958 0 50 BDAA c1cnn(CC2(CN[C@H]3CCCNC3)CC2)c1 67433141 SNHHBDOAPHTFAZ-LBPRGKRZSA-N 234.347 1.005 0 50 BDAA CC1CCN(C(=S)Nc2ccn(C)n2)CC1 5977719 WHODZQDNAADTGX-UHFFFAOYSA-N 238.360 1.849 0 50 BDAA CCOC(=O)c1cn(-c2ccccc2)nc1N 34327174 WATKLRBOWCFWFU-UHFFFAOYSA-N 231.255 1.631 0 50 BDAA CN1C[C@]2(CCN(Cc3ccccn3)C2)OC1=O 72418035 PLTWYCBPESSLDM-ZDUSSCGKSA-N 247.298 1.108 0 50 BDAA CCn1c(C)cc(C(=O)N2CCC[C@H](N)C2)c1C 158188313 CXIDDXZKRRMKTG-LBPRGKRZSA-N 249.358 1.688 0 50 BDAA C[C@H](NC(=O)c1cccn1C)C(C)(F)F 335471695 ZBKSDSFAEILUIM-ZETCQYMHSA-N 216.231 1.799 0 50 BDAA CCC(CC)(CN[C@H]1CCO[C@@H]1C)C(=O)O 263059860 MMEXJZNGQFDNGS-ZJUUUORDSA-N 229.320 1.644 0 50 BDAA COc1cccc([C@H]2[C@H](C(=O)O)CC(=O)N2C)c1 40162854 OMBSJXKIDSUKKC-PWSUYJOCSA-N 249.266 1.299 0 50 BDAA Cc1ccc(OCc2cnnn2C)cc1F 289493112 ZDFHMBMBZBCAJQ-UHFFFAOYSA-N 221.235 1.842 0 50 BDAA COc1ccc([C@](C)(O)c2ncc[nH]2)cc1 328579564 OZXYKUTZZLLBFN-LBPRGKRZSA-N 218.256 1.674 0 50 BDAA CCc1nc(-c2ccc(N(C)C)nc2)n(C)n1 426478104 NUNSRCXDINAUSL-UHFFFAOYSA-N 231.303 1.506 0 50 BDAA C/C=C(\C)C(=O)NC[C@@H](CC(C)C)C(=O)O 381155678 QAEXLQGGWCDCGB-NAZIUFLLSA-N 227.304 1.816 0 50 BDAA c1cn(CCCc2nc([C@@H]3CCOC3)no2)cn1 96164119 QSMFOKYEEZTVIO-SNVBAGLBSA-N 248.286 1.403 0 50 BDAA COC(=O)[C@@]12[C@H]3C[C@@H]4[C@@H]1[C@@]41[C@H]4C=C[C@@H](C4)[C@]321 257355311 AEPMCCIDDSKLOP-FNZVDWOKSA-N 214.264 1.618 0 50 BDAA COc1ccc(CNC(=O)[C@@H]2CCC(=O)O2)cc1 138662771 MVGGHUWSNJKACX-NSHDSACASA-N 249.266 1.017 0 50 BDAA COc1cc(C(=O)O)cc(N)c1Cl 575715571 KGIVZIKNNBYSJP-UHFFFAOYSA-N 201.609 1.629 0 50 BDAA CC(C)CNC(=O)Nc1ncc(C(=O)O)s1 725256471 ORQKFDMQCIPAPI-UHFFFAOYSA-N 243.288 1.619 0 50 BDAA CC(C)c1cc(N2[C@H]3CC[C@H]2CN(C)C3)ncn1 585134661 FAPCAMYGNBROPN-RYUDHWBXSA-N 246.358 1.883 0 50 BDAA CCOC(=O)N1CCC([C@@H](C)C(=O)O)CC1 685951476 KZSKNDRJHOFDOK-MRVPVSSYSA-N 229.276 1.576 0 50 BDAA CCc1cc(=O)nc(-c2ccns2)[nH]1 404505093 LCEUGTBASUTSNV-UHFFFAOYSA-N 207.258 1.456 0 50 BDAA C[C@H](O)C(=O)N1CCC[C@H]1c1cccc(F)c1 270762541 MZTIIKWLFNJBQR-CABZTGNLSA-N 237.274 1.870 0 50 BDAA Cc1nnc(CN[C@@H](C)[C@H]2CCCO2)o1 170594700 MPYKVIYQPMBFFG-IONNQARKSA-N 211.265 1.035 0 50 BDAA CCn1cc(CN(CCO)c2ccccc2)cn1 170607000 FWBIDZXNWAMRFP-UHFFFAOYSA-N 245.326 1.902 0 50 BDAA Cc1occc1[S@@](=O)CC(=O)NCC(C)C 189651813 QYUCDLVAKZIDQJ-INIZCTEOSA-N 243.328 1.468 0 50 BDAA Cn1cc(-c2nsc(NC(=O)C3CC3)n2)cn1 900800979 HFDKBOSIBFMTMJ-UHFFFAOYSA-N 249.299 1.287 0 50 BDAA Cc1nn(CCC(=O)O)c(C)c1Cl 2549519 DAMXGMGAXXOOTI-UHFFFAOYSA-N 202.641 1.628 0 50 BDAA in-vitro Cc1ccc(-c2nccn2[C@H]2CCNC2=O)cn1 1875245585 GWYIIQJADNCGQX-NSHDSACASA-N 242.282 1.315 0 50 BDAA COc1c(Cl)ccc(C(=O)O)c1O 212303686 QOAZEMQBVSEXQO-UHFFFAOYSA-N 202.593 1.752 0 50 BDAA in-vitro CCOC(=O)Nc1cc2c(cc1N)OCO2 14987828 IRKFKSOYYOSKEA-UHFFFAOYSA-N 224.216 1.566 0 50 BDAA Cn1nnnc1NC/C=C/c1ccccc1 15085497 MMVHDJCIVZPFAJ-VMPITWQZSA-N 215.260 1.335 0 50 BDAA c1ccc(-c2nccn2C[C@H]2COCCO2)cc1 1875241088 OVZVVIILVYFHRA-ZDUSSCGKSA-N 244.294 1.966 0 50 BDAA COc1cc(C(=O)O)cc2c1OCCO2 4206335 VASJKANHKVOTDC-UHFFFAOYSA-N 210.185 1.165 0 50 BDAA in-vitro CN(C)c1ccncc1C(=O)C(F)(F)F 19933122 UKVCDCYVFCNNMP-UHFFFAOYSA-N 218.178 1.893 0 50 BDAA in-vitro O=C(O)[C@H]1CCCN1C(=O)C1CCCC1 20285020 AJEBWVIODHBWMC-SECBINFHSA-N 211.261 1.252 0 50 BDAA in-vitro CCCCC1(C(=O)N2CCCNC(=O)C2)CC1 931594665 QUEHIHCREJOLLP-UHFFFAOYSA-N 238.331 1.305 0 50 BDAA O=C(/C=C/c1ccccc1)N1CCN2CC[C@H]1C2 854731180 YHUFSNVYXNOTFV-UZYOAWRESA-N 242.322 1.616 0 50 BDAA C=CC(=O)N1C[C@@H](C)NC(=O)c2ccc(F)cc21 863971152 HAARSYDSQXKAKA-MRVPVSSYSA-N 248.257 1.477 0 50 BDAA COC(=O)c1ccc([C@H]2CCCCN2)n1C 950757160 CAQUAORMMZRMSG-SECBINFHSA-N 222.288 1.626 0 50 BDAA C=CC(=O)N[C@@H](C)Cc1ccc(N(C)C)cc1 1875366015 RUMZPSNQOIFFKA-NSHDSACASA-N 232.327 1.986 0 50 BDAA Cc1nnc(CN2CCC[C@@H]3CCC[C@H]32)n1C 248120760 JZORZJKLJOHLGW-NWDGAFQWSA-N 234.347 1.888 0 50 BDAA CN1CC[C@@H]2CCN(c3cc(F)ncn3)[C@@H]2C1 895622777 GOVDOYHTPZIGCV-NXEZZACHSA-N 236.294 1.146 0 50 BDAA N[C@@H](C(=O)NC[C@@H]1C[C@H]2C=C[C@H]1CC2)C1CCC1 333803264 ICXQUNXPSVOKQL-AUZPSNTRSA-N 248.370 1.832 0 50 BDAA Cc1c[nH]nc1CN1CC[C@@H](c2nccn2C)C1 335166978 IDHFFJBVGQJPDJ-LLVKDONJSA-N 245.330 1.441 0 50 BDAA Cc1nnc(N2CC(F)(F)C[C@@H]2CO)s1 368720634 ZVSPGECXEGGLKF-ZCFIWIBFSA-N 235.259 1.053 0 50 BDAA Nc1ncccc1-c1ccc2cncn2c1 1243474355 LISFXWVMSNIGER-UHFFFAOYSA-N 210.240 1.979 0 50 BDAA NNC(=S)Nc1ccc(C(F)(F)F)cc1 127806 NWPGZYRPTJGBPI-UHFFFAOYSA-N 235.234 1.866 0 50 BDAA Cc1sc2ccc(O)cc2[n+]1CCC(=O)O 302373 WASHAFQBJKJFRU-UHFFFAOYSA-O 238.288 1.678 0 50 BDAA C[C@@H]1C(=O)NC(=O)[C@@]1(C)c1ccccc1 510400 BPAQZGAZYDCWAN-PRHODGIISA-N 203.241 1.237 0 50 BDAA CCOC(=O)C(=Cc1ccco1)C(=O)OCC 1599427 IRUZVWQOYLRAQX-UHFFFAOYSA-N 238.239 1.789 0 50 BDAA c1ccc(Sc2ncnc3nc[nH]c23)nc1 4430741 OCIGORGMGBXYBY-UHFFFAOYSA-N 229.268 1.899 0 50 BDAA CCCn1nc(C)c(-c2cc(C(=O)O)[nH]n2)c1C 4943299 ZRHZHIOHCZQIBS-UHFFFAOYSA-N 248.286 1.998 0 50 BDAA Cc1cc(C)nc(N2N=C3CCCC[C@H]3C2=O)n1 100127622 WSSNBUWRKWWQGX-SNVBAGLBSA-N 244.298 1.986 0 50 BDAA COc1ccc(CNC(=O)C(C)(F)F)cn1 225838354 ILGXJCNACCQIRG-UHFFFAOYSA-N 230.214 1.362 0 50 BDAA CC[C@]1(C)C[C@@H]1C(=O)N1CCCC[C@H]1C(N)=O 246677399 XOFKQFPRLYXJJY-GBIKHYSHSA-N 238.331 1.289 0 50 BDAA CCc1nc(C)c([C@H]2CC(=O)Nc3n[nH]cc32)[nH]1 67446591 IDZNNALZOKACAB-ZETCQYMHSA-N 245.286 1.478 0 50 BDAA CCn1nc(C)c(CCNc2cnccn2)c1C 32598073 ZJIGLHQNLJOCRF-UHFFFAOYSA-N 245.330 1.964 0 50 BDAA Cc1nc[nH]c1C(=O)N1CC(c2cccnc2)C1 72166559 RSKDBHJQYQMACF-UHFFFAOYSA-N 242.282 1.353 0 50 BDAA Cn1cc(-c2cc(N3CCCCC3)ncn2)cn1 32507920 OUEMBZMWVPLAOG-UHFFFAOYSA-N 243.314 1.867 0 50 BDAA O=S(Oc1ccccn1)Oc1ccccn1 34108012 YIZMNGKCMZDQJW-UHFFFAOYSA-N 236.252 1.513 0 50 BDAA COc1cc2c(cc1F)CN(C(N)=O)CC2 334293194 PLWXLEUPNQLWRU-UHFFFAOYSA-N 224.235 1.271 0 50 BDAA CS[C@H](C)C(=O)N1CCC[C@@H]1CF 334649715 VHZBDMZRONZYDB-HTQZYQBOSA-N 205.298 1.698 0 50 BDAA Cc1cccc(NC(=O)N(C)CCN)c1F 334840721 BJWURHWUIGVNQI-UHFFFAOYSA-N 225.267 1.557 0 50 BDAA CN1CCN(c2ccccc2C(=O)O)C1=O 211475005 GOGMCAJDJBBACC-UHFFFAOYSA-N 220.228 1.257 0 50 BDAA O=C(O)c1cc(F)c(O)c(Br)c1 211753720 NOWZCCJKXCSYKW-UHFFFAOYSA-N 235.008 1.992 0 50 BDAA CNC(=O)c1cc(-c2cccs2)n[nH]1 32501779 QNCSXQVBKZMOCA-UHFFFAOYSA-N 207.258 1.498 0 50 BDAA C[C@@H]1OCCC[C@H]1C(=O)NCc1cccn1C 335848299 WXTIDUBKSHVUOF-CMPLNLGQSA-N 236.315 1.456 0 50 BDAA CCOC(=O)c1cc(C=O)c2ccccn2c1=O 72338677 FWIIXJDAGLXBHT-UHFFFAOYSA-N 245.234 1.289 0 50 BDAA O=C(CC1CCC1)N1[C@H]2CC[C@H]1CC(O)C2 173581768 KPJFBCGKQVXKHD-QWRGUYRKSA-N 223.316 1.691 0 50 BDAA CS(=O)(=O)c1ccc2ncc(N)cc2c1 328578079 XHQADEVEEMSYQL-UHFFFAOYSA-N 222.269 1.221 0 50 BDAA C[C@H]1CCCN(c2cncc(C(N)=O)n2)CC1 80786969 VRJPAFJYLBKOEQ-VIFPVBQESA-N 234.303 1.202 0 50 BDAA CC(C)(C)OC(=O)N[C@H]1CCC[C@@H]2CNC[C@@H]21 82092315 XMYGQAXKEOMNDO-VWYCJHECSA-N 240.347 1.899 0 50 BDAA C[C@H](Oc1cccc(-c2ccnn2C)c1)C(N)=O 426434547 USHPSTUFDFMXNS-VIFPVBQESA-N 245.282 1.340 0 50 BDAA O=Cc1cn(C[C@@H]2CO2)c2ccccc12 145608932 CWPXSZCBFXTZHJ-SNVBAGLBSA-N 201.225 1.853 0 50 BDAA Cc1nccn1[C@@H](C)C(=O)NCc1cccnc1 426381392 DJDAVNRQQWHZOI-JTQLQIEISA-N 244.298 1.464 0 50 BDAA CN(C(=O)c1ccncc1)c1ccncc1 263620173 MPXOWCNRRJNHIT-UHFFFAOYSA-N 213.240 1.753 0 50 BDAA CN(C)C[C@@H]1CCN(Cc2ccoc2)C[C@H]1O 584893491 JQLSVCIXXKSYJF-QWHCGFSZSA-N 238.331 1.024 0 50 BDAA COc1ccc2c(c1)C[C@@H](C(C)=O)CO2 675064195 XHIHXAFSWBHOCY-SNVBAGLBSA-N 206.241 1.835 0 50 BDAA CSCCCN1CCC[C@H](CO)C1 2498690 LODKTUNSGTYABZ-JTQLQIEISA-N 203.351 1.444 0 50 BDAA CCN[C@H]1CCN(C(=O)OC(C)(C)C)C1 71788734 ADWPVFGFNNKQIP-VIFPVBQESA-N 214.309 1.605 0 50 BDAA in-vitro Nc1ccnc(-c2cccc(CO)c2)c1 74938262 DCAUBXKTIODYNT-UHFFFAOYSA-N 200.241 1.823 0 50 BDAA in-vitro CC(C)S(=O)(=O)NCC1(N(C)C)CCCC1 108879837 XXRMDCNBCZPMDS-UHFFFAOYSA-N 248.392 1.189 0 50 BDAA O=C(N[C@@H]1CCCSC1)N(CCO)C1CC1 170019260 BISDYCIIFLYBHW-SECBINFHSA-N 244.360 1.048 0 50 BDAA NC(=O)C1(NCc2coc3ccccc23)CC1 191486267 DTSJCLJEXWRRSH-UHFFFAOYSA-N 230.267 1.540 0 50 BDAA CC(=O)c1ccc(N[C@H]2CCC[C@@H]2O)nc1 195575455 BBKDZZFBXRTQGH-QWRGUYRKSA-N 220.272 1.610 0 50 BDAA Cn1cc(C(=O)N2CCCC2)c(-c2ccco2)n1 665073918 ZHNBJNHAZPVEPY-UHFFFAOYSA-N 245.282 1.916 0 50 BDAA COc1ccc(S(=O)(=O)N(C)C)cc1Cl 1116608 QJRVIUIFSQDFTG-UHFFFAOYSA-N 249.719 1.599 0 50 BDAA N[C@H]1CCc2cc(F)cc(F)c2NC1=O 221440708 CBGXQEBAKDRZNY-QMMMGPOBSA-N 212.199 1.177 0 50 BDAA CCn1ccc(C(=O)NCc2ccoc2)cc1=O 1857685999 DIWIXRMTVDAVOU-UHFFFAOYSA-N 246.266 1.391 0 50 BDAA C=CC(=O)Nc1ccc(N(C)C(=O)NC)cc1 1120460877 GHJUHRKHVPBFOI-UHFFFAOYSA-N 233.271 1.587 0 50 BDAA CC(=O)c1ccc(N2C(=O)C=CC2=O)cc1 97536 ISGBKWSEHGAUNF-UHFFFAOYSA-N 215.208 1.319 0 50 BDAA in-vitro CC(C)N(Cc1ccccc1)S(C)(=O)=O 29510 KTHLJVRNTRTQTC-UHFFFAOYSA-N 227.329 1.857 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@H]2C[C@@H](O)[C@H]2C1 100334866 UCFRPUSUNQPJRS-XHNCKOQMSA-N 213.277 1.234 0 50 BDAA in-vitro NC(=O)Cc1nc(-c2ccccc2)cs1 105373 MITSOTISLAVGFW-UHFFFAOYSA-N 218.281 1.838 0 50 BDAA in-vitro NNc1ncnc2sc3c(c12)CCC3 126967 VZXTYNJVVIGIIQ-UHFFFAOYSA-N 206.274 1.466 0 50 BDAA in-vitro CC(C)(C)OC(=O)N[C@@H]1CC(=O)C1(C)C 215259191 CQICNEBWLQLCIC-SSDOTTSWSA-N 213.277 1.879 0 50 BDAA in-vitro O=C(O)[C@H]1CCCN1C(=O)c1ccc(F)cc1 11890710 LTUZWGRJHXDJQU-SNVBAGLBSA-N 237.230 1.515 0 50 BDAA CSC[C@@H](C)NC(=O)NCCC1(O)CCC1 252510879 ZQLKMLOLUWLKBJ-SECBINFHSA-N 246.376 1.342 0 50 BDAA O=CN1CCC(NC2[C@H]3[C@H]4CC[C@@H](C4)[C@H]23)CC1 928995473 ZPHWACSUDOZPAC-UKJIMTQDSA-N 234.343 1.241 0 50 BDAA Cn1nc(C(=O)N[C@@H]2C[C@@]2(C)C2(C)CC2)cc1N 1875392375 GFZQNLUOIGDWQO-NOZJJQNGSA-N 248.330 1.311 0 50 BDAA C=CC(=O)NC[C@H](C)Cn1ccc(C)n1 1875376449 XCTOAWPZBNPRFG-VIFPVBQESA-N 207.277 1.130 0 50 BDAA C[C@H]1CN(CC(=O)NC2CCCC2)C[C@H](C)O1 20572385 QNCQSPDETVOTHX-QWRGUYRKSA-N 240.347 1.154 0 50 BDAA Cc1cc(=O)c(C(=O)N[C@@]2(C)CC2(C)C)c[nH]1 620078540 KKQHLPBGXVHYHC-ZDUSSCGKSA-N 234.299 1.602 0 50 BDAA Cn1cc(CN[C@H]2CCC23CCCC3)nn1 336363685 OVGWDYIRGQLVSH-NSHDSACASA-N 220.320 1.628 0 50 BDAA O=C(O)[C@@H]1CCC[C@@H]1Nc1ncnc2[nH]ccc12 705191262 PHJRECJMGXZCAT-APPZFPTMSA-N 246.270 1.623 0 50 BDAA CC(=O)N[C@@H](C)c1nc2ccccc2n1C 200683 JCIDTTQWLAFPKT-QMMMGPOBSA-N 217.272 1.770 0 50 BDAA COc1cccc(C(=O)N2C[C@H](C)O[C@@H](C)C2)c1 265849 NVJVPQOZJKGVMB-QWRGUYRKSA-N 249.310 1.945 0 50 BDAA COC(=O)c1cc(C(=O)OC)c(C)nc1C 405125 UTGAVWVWCKHFRU-UHFFFAOYSA-N 223.228 1.272 0 50 BDAA CC(C)C(=O)NCCc1nc2ccccc2n1C 560831 YLSATYYWPVVYFB-UHFFFAOYSA-N 245.326 1.888 0 50 BDAA OCCNc1nc2ccccc2nc1Cl 1792251 GNQMYLLXURWBSI-UHFFFAOYSA-N 223.663 1.687 0 50 BDAA in-vitro COc1ccc2nc(C(N)=O)sc2c1 2565204 KIJPPCHUGXJVFH-UHFFFAOYSA-N 208.242 1.404 0 50 BDAA Cc1cc(C)cc(C(=O)NCCCN(C)C)c1 2846268 RFTOSORGCZHHIY-UHFFFAOYSA-N 234.343 1.985 0 50 BDAA CCN(C[C@H](C)C(=O)O)C(=O)[C@@H]1CC[C@@H](C)O1 222256405 WOKOTZPVFPJFDT-AEJSXWLSSA-N 243.303 1.123 0 50 BDAA C[C@@H]1OCC[C@@H]1Nc1ccc(-n2nccn2)cc1 134173845 FONFSXYCOLRAIN-GWCFXTLKSA-N 244.298 1.857 0 50 BDAA COCCCNC(=O)c1cc(F)cc(F)c1 23119823 KDBVGWHEFJOMPW-UHFFFAOYSA-N 229.226 1.731 0 50 BDAA O=C(NCc1ccco1)[C@H]1CC=CC[C@H]1C(=O)O 168399 CKLUNBZKIOXZED-WDEREUQCSA-N 249.266 1.563 0 50 BDAA NC(=O)C1CCN(C(=O)c2ccccc2)CC1 443720 TYIAGTXPGBMCMS-UHFFFAOYSA-N 232.283 1.024 0 50 BDAA Cc1cc(CN[C@@H](C)C(N)=O)c(C)s1 32593279 MTCQZFYAWUBFLS-ZETCQYMHSA-N 212.318 1.328 0 50 BDAA Nn1c(C(F)(F)F)nc2ccccc2c1=O 1403215 VPEPFURGPALIFC-UHFFFAOYSA-N 229.161 1.129 0 50 BDAA CSc1nc(Cl)c2c[nH]nc2n1 5479163 XIGOZRPGXGIKFT-UHFFFAOYSA-N 200.654 1.728 0 50 BDAA CC(C)(C)OC(=O)N[C@@H]1CCCCNC1 39093808 NZEPWAXJSWYEDV-SECBINFHSA-N 214.309 1.653 0 50 BDAA in-vitro Cc1nn(C)c(NC(=O)c2ncoc2C)c1C 330662588 WMNBRCDLFLDNDI-UHFFFAOYSA-N 234.259 1.586 0 50 BDAA CCc1cc(C(=O)N[C@H](C)c2ncc(C)o2)n[nH]1 330716786 UUGIKUPWFWPMQZ-MRVPVSSYSA-N 248.286 1.760 0 50 BDAA CS(=O)(=O)Cc1ccc(Cl)cc1 34064421 NLAHSDOLKYATFI-UHFFFAOYSA-N 204.678 1.885 0 50 BDAA CCOCCCC(=O)N1CCN(C)[C@H](C)[C@H]1C 241126202 JKGLJGFKJNTKNN-VXGBXAGGSA-N 242.363 1.354 0 50 BDAA Cc1nnnn1Cc1cc(F)cc(F)c1 335710077 ATMINZDIAPMSPT-UHFFFAOYSA-N 210.187 1.308 0 50 BDAA CC[C@H](NC(=O)c1ccnnc1)c1ccncc1 132073953 CKQOITKLGINUAY-LBPRGKRZSA-N 242.282 1.753 0 50 BDAA Cc1cc(=O)n2nc(-c3ccc(F)cc3)nc2[nH]1 95496440 WYVXMKXIGJSUIW-UHFFFAOYSA-N 244.229 1.532 0 50 BDAA CCc1cnc(N(C)CC2CCN(C)CC2)nc1 95390577 ZVHSBSLTVSURIM-UHFFFAOYSA-N 248.374 1.817 0 50 BDAA C[C@@H]1C[C@@H]1NC(=O)N[C@@H]1[C@H]2CCO[C@@H]2C1(C)C 245305066 HYPLSVMFVWGXJU-NZFPMDFQSA-N 238.331 1.508 0 50 BDAA CCCc1cnc(N2CC[C@H](CN)C2)nc1 259411519 WEILSDAOFMZORZ-SNVBAGLBSA-N 220.320 1.214 0 50 BDAA CCOC(=O)[C@](N)(C1CCC1)C(F)(F)F 261313071 YWAYOSHSFQETOD-MRVPVSSYSA-N 225.210 1.609 0 50 BDAA OC[C@H]1Cc2cc(Br)ccc2O1 62714188 COPLPYBSTHRUPU-MRVPVSSYSA-N 229.073 1.745 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CC[C@@]2(CCO2)C1 62725527 PRHMPBQWFJKGJW-LLVKDONJSA-N 213.277 1.786 0 50 BDAA in-vitro c1cnc(NCc2nc3c([nH]2)CCCC3)cn1 952995608 RLVNSFWLVLVBFF-UHFFFAOYSA-N 229.287 1.691 0 50 BDAA COC(=O)[C@@H]1C[C@@H]1c1ccc(C(=O)O)cc1 91302218 CNRLZWCRQCKPSD-NXEZZACHSA-N 220.224 1.661 0 50 BDAA in-vitro CC(C)(C)OC(=O)NC[C@@H]1CCC(=O)C1 91305041 OAOABSXMRINSEL-MRVPVSSYSA-N 213.277 1.880 0 50 BDAA in-vitro Cc1nc([C@@H]2COc3ccccc3O2)no1 278161854 MYYLFVJLRGDXTC-JTQLQIEISA-N 218.212 1.891 0 50 BDAA C=CS(=O)(=O)c1ccc(COC(C)=O)cc1 958537139 YTPDZERVLNMVTJ-UHFFFAOYSA-N 240.280 1.667 0 50 BDAA C[C@@H]1CC(C)(C)C[C@H]1NCCCOCCO 193146433 RNHOWAPWAVDAKI-VXGBXAGGSA-N 229.364 1.800 0 50 BDAA O=c1ncc(-c2ccc3c(c2)OCCO3)c[nH]1 67805879 STVCDGIPNWUZSB-UHFFFAOYSA-N 230.223 1.208 0 50 BDAA Cn1cc(-c2n[nH]cc2C(=O)OCC2CC2)cn1 781401692 COKNPUUCJWYXAN-UHFFFAOYSA-N 246.270 1.377 0 50 BDAA C[C@@H]1C(=O)N(CCc2ccccc2)C(=O)N[C@@H]1C 1615548069 LFCLMUNIQIMFDG-WDEREUQCSA-N 246.310 1.806 0 50 BDAA Cc1nc[nH]c1-c1nccn1C[C@@H]1CCN(C)C1 1875245768 PRFWLKKABAKTSD-LLVKDONJSA-N 245.330 1.533 0 50 BDAA C[C@@H]1CC[C@@H](N2CCC[C@H](C(N)=O)C2)C1 4021108 ZZEINKPTFWVMPI-OUAUKWLOSA-N 210.321 1.372 0 50 BDAA O=C(O)[C@@H]1CCCC[C@@H]1c1nc(=S)[nH][nH]1 5816947 DYLXWYPNDHPRPQ-NTSWFWBYSA-N 227.289 1.826 0 50 BDAA in-vivo NC(=O)c1cc(N2CCC[C@@H](F)C2)ccn1 335165166 MYFIWHSHIRZTND-MRVPVSSYSA-N 223.251 1.119 0 50 BDAA CCc1noc(-c2ccc(C(=O)O)cc2)n1 12359811 AXOPVHRULGUSFG-UHFFFAOYSA-N 218.212 1.997 0 50 BDAA in-vitro O=C(O)c1ccn(Cc2ccccc2)c(=O)c1 12954354 DBDXICAOJOTYBI-UHFFFAOYSA-N 229.235 1.595 0 50 BDAA in-vitro C[C@H]1CN(C(=O)CCc2ccncc2)C[C@H](C)N1 132719517 ANKXBIRNLBMBKD-RYUDHWBXSA-N 247.342 1.223 0 50 BDAA CCOC(=O)C[C@](C)(O)C(F)(F)F 16082625 IYEGWOWSOYOERF-LURJTMIESA-N 200.156 1.253 0 50 BDAA in-vitro COc1ccc(NC(=O)C2(F)CC2)cn1 138528890 AVPBVNBZCVPBIO-UHFFFAOYSA-N 210.208 1.531 0 50 BDAA Fc1ccc(F)c([C@@H]2NCCc3nc[nH]c32)c1 12243819 NLZDRDPEIWAXFJ-NSHDSACASA-N 235.237 1.923 0 50 BDAA O=S(=O)(C[C@@H]1CCCNC1)c1ccccc1 11967504 YMIXVHSVINSUPQ-LLVKDONJSA-N 239.340 1.460 0 50 BDAA COc1ccc2c(c1)NC(=O)[C@@H]2CC(=O)O 100142255 XLTFDSAWMWAHQS-MRVPVSSYSA-N 221.212 1.206 0 50 BDAA in-vitro O=Cc1ccc(N2CCC(O)CC2)s1 168074 QGNLQHONMNFZJP-UHFFFAOYSA-N 211.286 1.522 0 50 BDAA in-vitro Cc1ccc(CN2C[C@H](C(=O)O)CC2=O)cc1 113114 NBQXYAJLUDQSNV-LLVKDONJSA-N 233.267 1.428 0 50 BDAA in-vitro CC(=O)N1C[C@](C)(CO)Cc2ccccc21 1875297525 VFHBZZXOPAUMDR-CYBMUJFWSA-N 219.284 1.594 0 50 BDAA O=C(Nc1cn[nH]c1)[C@@H]1CCC[C@@H](F)C1 335110355 ABEAWDIPPQYICI-HTQZYQBOSA-N 211.240 1.877 0 50 BDAA O=C(N[C@@H]1CCCSC1)c1cc(=O)cc[nH]1 934151500 ACGPLOXCTJWXFN-MRVPVSSYSA-N 238.312 1.000 0 50 BDAA O=C(NC1CC1)C(=O)c1c[nH]c2ccccc12 4744281 OELXBSCZTWJVCA-UHFFFAOYSA-N 228.251 1.629 0 50 BDAA OCC[C@@]12CCN[C@@H]1c1ccccc1C2 2333034377 ARJQMBAIRSVCAT-CHWSQXEVSA-N 203.285 1.646 0 50 BDAA CCC[C@H]1Cc2nc(O)c(C(=O)O)cc2CO1 8816881 IFBJDBRHWOQOBL-QMMMGPOBSA-N 237.255 1.727 0 50 BDAA biogenic CCN(C)Cc1nnc2n1CCCCC2 1962685914 CBSCXVLNZORSCO-UHFFFAOYSA-N 208.309 1.456 0 50 BDAA CCC1CN(C(=O)c2ccnc3[nH]c(O)nc23)C1 909571462 CBIYTMDEFSBSLX-UHFFFAOYSA-N 246.270 1.146 0 50 BDAA CC[C@@](C)(O)C(=O)N(C)Cc1cccc(F)c1 929301712 HEIDBHIQFQWINH-CYBMUJFWSA-N 239.290 1.945 0 50 BDAA CC(C)S(=O)(=O)c1csc(C(=O)O)c1N 96320 SZJXLQQZOLCMMN-UHFFFAOYSA-N 249.313 1.211 0 50 BDAA COC[C@H](C)NC(=O)c1ccc2c(c1)OCO2 285359 NNTHJFMDDZFYEX-QMMMGPOBSA-N 237.255 1.180 0 50 BDAA CC[C@H](CO)NC(=O)c1ccc(C)cc1 383738 BQADMKZKMUYENW-LLVKDONJSA-N 207.273 1.496 0 50 BDAA Cc1cc(-c2ccccc2)n(C(N)=S)n1 1406953 TWEVEONCHDXJLO-UHFFFAOYSA-N 217.297 1.950 0 50 BDAA O=C(Oc1ccc(F)cc1)N1CCOCC1 4294160 GZAWCBBSLHVEGD-UHFFFAOYSA-N 225.219 1.657 0 50 BDAA COc1cccc(-c2cnnc(N)n2)c1 4298970 TYLBPNRQFRHVNH-UHFFFAOYSA-N 202.217 1.129 0 50 BDAA Cc1cc(=O)[nH]c(N2CCc3ccccc3C2)n1 8671580 GVOCFAINBIGULA-UHFFFAOYSA-N 241.294 1.641 0 50 BDAA Cc1cccc(CN2CCC[C@H](N)C2)c1 20408082 FCYOUKBTZOYXRZ-ZDUSSCGKSA-N 204.317 1.918 0 50 BDAA COc1nc(-c2ccc(CO)cc2)ncc1F 216114355 WGEYCZVUONGRKR-UHFFFAOYSA-N 234.230 1.784 0 50 BDAA CN(C(=O)Nc1ccc(F)cn1)[C@H]1CCOC1 122594969 JSOCEQBKOADHGU-VIFPVBQESA-N 239.250 1.473 0 50 BDAA N[C@@H]1CCCCC[C@@H]1NCCC[C@@H]1CCCN1 331528723 DAWKCDDJGRJXEC-MJBXVCDLSA-N 239.407 1.768 0 50 BDAA CCOCCCC(=O)N1CC[C@H](OC)C[C@@H]1C 241124186 JGDNUXMUKMCXHF-RYUDHWBXSA-N 243.347 1.829 0 50 BDAA Cc1nc(C)c(C(=O)N[C@@H]2C[C@H]3OCC[C@@H]23)o1 1074582645 UUMPDDIWJDVJKJ-IVZWLZJFSA-N 236.271 1.199 0 50 BDAA COc1ccc([C@@H]2C[C@@H](C)N(CC(=O)O)C2)cc1 237228779 PIALFXJFPRGVIF-ZYHUDNBSSA-N 249.310 1.958 0 50 BDAA Cn1ccc(C(=O)N2CCC[C@@H]2C(F)F)c1 334944442 VGDBTQPFKVHHKF-SECBINFHSA-N 228.242 1.895 0 50 BDAA N[C@@H](CC(=O)O)c1cc2ccccc2[nH]1 71195828 JPZWSQYPJFVDMA-QMMMGPOBSA-N 204.229 1.642 0 50 BDAA biogenic O=C(OCCN1CCCC1)[C@@H](O)c1ccccc1 71774090 UVHQOLUSVCKAKJ-ZDUSSCGKSA-N 249.310 1.359 0 50 BDAA CO[C@@H]1C[C@@H](CO)N(c2nc3ccccc3o2)C1 284599589 QWOQYAFYSPAGLK-VHSXEESVSA-N 248.282 1.414 0 50 BDAA CNC(=O)NCc1ccc(F)c(F)c1 136230586 LGZSQLWSUPNGEC-UHFFFAOYSA-N 200.188 1.394 0 50 BDAA O=C(O)[C@@H]1CCc2nnc(-c3ccccc3)n2C1 134081965 AEOBGWSMUHRGAG-SNVBAGLBSA-N 243.266 1.592 0 50 BDAA Cc1csc(CN[C@@H](C)Cn2cccn2)n1 82725381 LIVFVYJVDBQRAX-VIFPVBQESA-N 236.344 1.826 0 50 BDAA COc1cccc(C(=O)C2CCNCC2)c1 41232591 XEMBRFTWNQBRQZ-UHFFFAOYSA-N 219.284 1.878 0 50 BDAA CO[C@H]1CC[C@H](C(=O)N2CC(OC(F)F)C2)C1 613765874 LQXKFUYVUAPTJN-YUMQZZPRSA-N 249.257 1.252 0 50 BDAA Cc1cc(C)n([C@@H](C)C(=O)Nc2nccn2C)n1 334807825 AGSLGOGZVUYHLG-JTQLQIEISA-N 247.302 1.433 0 50 BDAA CC(C)(C)OC(=O)N1CC(n2ccnc2)C1 146509540 DLRAZCARRIYDOF-UHFFFAOYSA-N 223.276 1.675 0 50 BDAA C[C@]12CCN(c3ncccn3)C[C@H]1C2(F)F 291879134 IVKWTSBJPBGNPP-SCZZXKLOSA-N 225.242 1.958 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@](C)(CO)[C@@H](F)C1 95629948 WPIMHKNZSIWQHH-JOYOIKCWSA-N 247.310 1.964 0 50 BDAA CCc1ocnc1C(=O)N1CCC[C@@H]1CF 294155712 RTHUAKUVZMQBDY-MRVPVSSYSA-N 226.251 1.811 0 50 BDAA Cc1cc(-c2nc([C@@H]3CCOC3)no2)no1 96131904 OKRLNJZXWFKAJZ-SSDOTTSWSA-N 221.216 1.537 0 50 BDAA CC[C@H](C(=O)O)N(C)CCCn1cccn1 534649826 NTMCVPYLYQKUJV-SNVBAGLBSA-N 225.292 1.068 0 50 BDAA CCc1noc(CN(C)C(=O)c2cc[nH]c2C)n1 584893185 ZOKCAPQTYXDHOZ-UHFFFAOYSA-N 248.286 1.541 0 50 BDAA COc1nc(C)cc(NCc2n[nH]c(C)c2C)n1 1337958890 ZYPIBCKLKJVEIU-UHFFFAOYSA-N 247.302 1.746 0 50 BDAA CCOc1cnc(C(=O)O)c(Cl)c1 205793942 CQOUFNVFLFOCSP-UHFFFAOYSA-N 201.609 1.832 0 50 BDAA Cc1ccc(Br)c(C(=O)O)n1 39109828 MXOLBWQGTJFFIL-UHFFFAOYSA-N 216.034 1.851 0 50 BDAA in-vitro O=C(Nc1cnoc1)N1CCSCC1 1613950561 TXNZZJIWVUUTHS-UHFFFAOYSA-N 213.262 1.255 0 50 BDAA COc1nccnc1N(C)C[C@@H]1CCCO1 1506418218 VUUSZSXPYOPMTH-VIFPVBQESA-N 223.276 1.100 0 50 BDAA Cc1cc(C)c2[nH]cc(C(=O)O)c(=O)c2c1 121079 IZUOQXWRSVPGRM-UHFFFAOYSA-N 217.224 1.843 0 50 BDAA in-vitro O=C(O)[C@@H]1CCCN1C(=O)c1ccccc1 6595049 RQYKQWFHJOBBAO-JTQLQIEISA-N 219.240 1.376 0 50 BDAA in-vitro Cc1nc(NN)c2c(C)c(C)sc2n1 2555523 CMPBIWVMOPSFSD-UHFFFAOYSA-N 208.290 1.902 0 50 BDAA in-vitro Cc1sc2nc(CCN)[nH]c(=O)c2c1C 19090570 DXMIVLLEJCQWMV-UHFFFAOYSA-N 223.301 1.103 0 50 BDAA in-vitro Nc1c(Br)cncc1C(=O)O 21982013 HMWXBQBQGAZHEU-UHFFFAOYSA-N 217.022 1.125 0 50 BDAA in-vitro Cc1cnn(CCC(=O)Nc2c(C)noc2C)c1 164325790 QQLHOTNACGSMEO-UHFFFAOYSA-N 248.286 1.825 0 50 BDAA O=c1[nH]ncn1-c1ccc(Br)cc1 13597188 XZOFKUWCLXPJBZ-UHFFFAOYSA-N 240.060 1.323 0 50 BDAA NCCc1csc(-c2cnccn2)n1 19092188 FOWBCLPVGCFPKY-UHFFFAOYSA-N 206.274 1.101 0 50 BDAA in-vitro CC[C@@H](CO)NC(=O)/C=C/c1ccccc1 1583150 HMZWQDVKGZGOKN-BCPZQOPPSA-N 219.284 1.587 0 50 BDAA Nc1ccccc1C(=O)Nc1nccs1 380698 DVXPHPFMFVWGJV-UHFFFAOYSA-N 219.269 1.978 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1C[C@H]2CCNC[C@@H]21 12506741 ITVHTQLHEQGQNG-BDAKNGLRSA-N 212.293 1.215 0 50 BDAA in-vitro Brc1ccc(N2CCOCC2)nc1 19721237 NKJIYYDCYKUWNB-UHFFFAOYSA-N 243.104 1.681 0 50 BDAA in-vitro O=c1[nH]c2cc(C(F)(F)F)ccc2c(=O)o1 35855448 AJVKTPKCOKFIAS-UHFFFAOYSA-N 231.129 1.500 0 50 BDAA in-vitro Cn1cnc(-c2cnn(C)c2C(F)(F)F)c1 1875282996 AOCDNEIZTJUGAA-UHFFFAOYSA-N 230.193 1.839 0 50 BDAA O=C(OCc1nc(-c2ccco2)no1)C1CC1 898070977 HNVJEVVBJVHNFM-UHFFFAOYSA-N 234.211 1.783 0 50 BDAA CN(CCC(=N)O)C[C@@H]1CCC(C)(C)O1 331326401 GLQMSSGHZADZQK-VIFPVBQESA-N 214.309 1.801 0 50 BDAA NC(=O)[C@@H]1CCN(C[C@@H]2C[C@@H]2c2ccccc2)C1 361285447 CTKZHCHATGQJON-HZSPNIEDSA-N 244.338 1.597 0 50 BDAA Cc1nnsc1CN=c1[nH]c2ccccc2[nH]1 384215162 DDVXXVGNYVLWDU-UHFFFAOYSA-N 245.311 1.757 0 50 BDAA O=c1c2ccccc2nnn1CN1CCCCC1 67676 WHQRLZXVZVPNKX-UHFFFAOYSA-N 244.298 1.235 0 50 BDAA O=C(NC1CC1)[C@H]1CC[C@H](c2nc[nH]n2)CC1 2325805133 RAIONPLNDGVSRX-KYZUINATSA-N 234.303 1.357 0 50 BDAA CCOC(=O)c1nocc1C(=O)c1ccccn1 169436 PVXQAYAPUGAPBT-UHFFFAOYSA-N 246.222 1.477 0 50 BDAA C/C=C/C(=O)NC[C@H]1OCCc2ccccc21 108678 SNPANOHQXUHKKX-ADQTWTKMSA-N 231.295 1.993 0 50 BDAA Cc1ccc(OCC(=O)N2CCOCC2)cc1C 360253 GLZIDKKPKNREPI-UHFFFAOYSA-N 249.310 1.541 0 50 BDAA O=C(O)C[C@@H](C(=O)O)c1ccccc1Cl 2043357 JKZMBINIIFRDHY-SSDOTTSWSA-N 228.631 1.983 0 50 BDAA Nc1cc(S(=O)(=O)O)c2ccccc2c1 2143424 QOHOVCGREXOMGH-UHFFFAOYSA-N 223.253 1.669 0 50 BDAA O=C(Nc1ccccc1)OCn1cncn1 3160659 BBOSXMDKPGANES-UHFFFAOYSA-N 218.216 1.484 0 50 BDAA CCOC(=O)N=[S@](C)(=O)c1ccc(N)cc1 100063356 DQDBATACQPSCQL-MRXNPFEDSA-N 242.300 1.882 0 50 BDAA CC(=O)Nc1c(C)nn(-c2ccccc2)c1O 101488895 IXMJVOKXKTTXBX-UHFFFAOYSA-N 231.255 1.845 0 50 BDAA Cc1ccc(SCCN2CCNCC2)cc1 22515616 UDTLQSYLHOJCKO-UHFFFAOYSA-N 236.384 1.992 0 50 BDAA O=C(O)[C@@H]1CCCCN1C(=O)[C@@H]1[C@H]2CCC[C@H]21 250838290 LHTRFIWQVCUUFU-ZRUFSTJUSA-N 237.299 1.498 0 50 BDAA CCO[C@H]1COC[C@@H]1NC(=O)c1occc1C 67849964 ZBPDIEHNOBEJEX-UWVGGRQHSA-N 239.271 1.122 0 50 BDAA COc1cc(C)ccc1[C@@H]1NCCc2[nH]cnc21 65425481 RVWMULJOSBHFAZ-ZDUSSCGKSA-N 243.310 1.962 0 50 BDAA CCCN1CCC(N2CCSCC2)CC1 32590209 PUKRKOTTYIIJOA-UHFFFAOYSA-N 228.405 1.910 0 50 BDAA CCC(CC)C(=O)N[C@H]1CCSC1=O 4559948 VRZBHSRTGWRIEV-QMMMGPOBSA-N 215.318 1.571 0 50 BDAA COC(=O)c1cnc(-c2ccccc2)[nH]c1=O 5037847 STNRWAQJEHEOTL-UHFFFAOYSA-N 230.223 1.224 0 50 BDAA CCC[C@H]1C(=O)Nc2cc(C)nn2C1=O 129037737 NYBCLDCUWJZRFO-ZETCQYMHSA-N 207.233 1.200 0 50 BDAA CCn1c(C)cc(C(=O)N2CCC[C@@H]2CN)c1C 237202355 DEKUTHRCXGUCOS-GFCCVEGCSA-N 249.358 1.688 0 50 BDAA C[C@H](O)CN(CC(=O)O)C1CCCCC1 237547159 MQDKADOGRSZYFY-VIFPVBQESA-N 215.293 1.087 0 50 BDAA O=C([C@H]1CCCCO1)N1CC(OC(F)F)C1 335726106 HUFXDOCPPSCRPU-MRVPVSSYSA-N 235.230 1.006 0 50 BDAA O=C1NC(=O)[C@](c2cccs2)(C2CC2)N1 49728524 BMPPZSKGEUNDQD-SNVBAGLBSA-N 222.269 1.193 0 50 BDAA in-vitro O=C1CCC(=O)C1OCc1ccc(F)cc1 334161272 XVSKVVDDUYCBHT-UHFFFAOYSA-N 222.215 1.643 0 50 BDAA O=C(C[C@@H]1C[C@H]2CC[C@H]1C2)N1CCC(O)CC1 250150698 XAPDFAWXHNEOKT-SRVKXCTJSA-N 237.343 1.796 0 50 BDAA NC(=O)N[C@@H]1CCCOc2cc(F)ccc21 182398075 IWYBGYMIRJHNGF-SECBINFHSA-N 224.235 1.708 0 50 BDAA CCOC(=O)c1cnc(Br)cn1 71787954 YMWDNHSAHXMMHH-UHFFFAOYSA-N 231.049 1.416 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CCNCC(F)(F)C1 71864485 QELRSCXQUXCUED-UHFFFAOYSA-N 236.262 1.462 0 50 BDAA in-vitro CCc1nc(SCC2=NOCC2)n[nH]1 952882816 KTPYHEWDFPCEDL-UHFFFAOYSA-N 212.278 1.236 0 50 BDAA COC(=O)[C@@H]1CCc2ccccc2[C@@H]1N 207957605 HFWOQHIURTZKRS-MNOVXSKESA-N 205.257 1.422 0 50 BDAA C[C@H]1CN(CCSc2nccn2C)CCO1 170605503 WGIVQCNKCXETIF-JTQLQIEISA-N 241.360 1.233 0 50 BDAA C[C@@H]1CN(C(=O)CCc2c[nH]cn2)C(C)(C)C1 280062745 WXUWCJNNWGZOPU-JTQLQIEISA-N 235.331 1.989 0 50 BDAA NC(=O)[C@H]1CCCN1CCCCc1ccccc1 186569540 MVJFOOQHPWZLKM-CQSZACIVSA-N 246.354 1.959 0 50 BDAA NC(=O)[C@@H]1CCN(C[C@@H]2CC[C@H]3C[C@H]3C2)C1 585094162 KMFAHTUJRDJUMF-WRWGMCAJSA-N 222.332 1.230 0 50 BDAA CC(CO)(CO)CNc1nccc2cccnc12 716020570 TXCSFOZMAMXVKM-UHFFFAOYSA-N 247.298 1.033 0 50 BDAA c1coc(-c2nccn2C[C@@H]2COCCO2)c1 1875248523 VUEDRRZTKQMOIA-SNVBAGLBSA-N 234.255 1.559 0 50 BDAA CC(C)C(=O)Nc1ccccc1C(=O)O 450496 MDNWGZNJNJKROK-UHFFFAOYSA-N 207.229 1.979 0 50 BDAA in-vitro COc1ccc2c(c1)OC[C@H](C(=O)O)C2 2566752 SVDWMRTZSYORGU-MRVPVSSYSA-N 208.213 1.331 0 50 BDAA in-vitro O=C(N[C@H]1CCCC[C@@H]1F)C1(O)CCC1 722616869 MTAWIQGQKIGSAQ-IUCAKERBSA-N 215.268 1.298 0 50 BDAA N[C@H]1C[C@@H](C(=O)Nc2cc(F)cc(F)c2)C1 335392374 LKVAONZEQZWARH-KZCWHLCOSA-N 226.226 1.641 0 50 BDAA c1cncc(Cc2nnc3n2CCSCC3)c1 1775979109 XWHVIXWEZDCTNA-UHFFFAOYSA-N 246.339 1.553 0 50 BDAA CCOCCN1CCN(CC=C(C)C)C[C@H]1C 247374883 VEYFJTFHPKDFRR-CQSZACIVSA-N 240.391 1.995 0 50 BDAA CCOC(=O)CC(=O)c1ccc(C)nc1 5650543 CSTIAWJADKPHBF-UHFFFAOYSA-N 207.229 1.526 0 50 BDAA C/C(=C\C(=O)N1CCc2ccccc21)C(=O)O 12341249 VBVBSQJDYKXGNH-CMDGGOBGSA-N 231.251 1.607 0 50 BDAA COC(=O)[C@H]1C(=O)c2c(n[nH]c2C)CC1(C)C 19339470 LPUVPADPTBIFJS-SECBINFHSA-N 236.271 1.272 0 50 BDAA CCSC[C@@H]1CCCN1C1CCNCC1 169725135 LYMRHSYPVDLGPY-LBPRGKRZSA-N 228.405 1.956 0 50 BDAA CS(=O)(=O)c1ccccc1C1=CCNCC1 169794997 LEZWTRDPJKFZTA-UHFFFAOYSA-N 237.324 1.467 0 50 BDAA CC[C@@H](NC(=O)c1ncoc1C)c1ccnn1C 1857696327 WESRVPZELSTAGB-SECBINFHSA-N 248.286 1.598 0 50 BDAA COC(=O)c1cc(-c2ccc(O)cc2)on1 20220717 AZJBPTJJWQRQPF-UHFFFAOYSA-N 219.196 1.834 0 50 BDAA in-vitro CCN1[C@@H](C)CN(C(=O)OCCF)C[C@H]1C 874433973 WRQJOGNYMZYATD-AOOOYVTPSA-N 232.299 1.507 0 50 BDAA O=C1[C@H]2CCCC[C@@H]2C(=O)N1Cc1cccnc1 12403098 VEKMDRIHARMYJC-RYUDHWBXSA-N 244.294 1.757 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2CCNC[C@H]2C1 40448613 CQJSNQCNXVJXDM-ZJUUUORDSA-N 226.320 1.463 0 50 BDAA in-vitro CO[C@H]1CN(C)C[C@@H]1Nc1nc2ccccc2o1 534671567 TVQYUHZSAAVEQK-JQWIXIFHSA-N 247.298 1.569 0 50 BDAA CC(C)CC1(C(=O)N2CC3(CC3)C2)COC1 2325766439 SHIKNULZWUSPRM-UHFFFAOYSA-N 223.316 1.672 0 50 BDAA Cc1n[nH]cc1C(=O)N[C@@H]1CCCC[C@H]1F 335202278 QSSTVUJFQMEIGN-NXEZZACHSA-N 225.267 1.729 0 50 BDAA C[C@H]1[C@@H](O)CCCN1C(=O)CC(C)(F)F 335472542 HXGVXBQUGWSFAC-YUMQZZPRSA-N 221.247 1.404 0 50 BDAA C[C@@H]1CCN(c2ncnc3[nH]ccc23)C[C@@H]1CN 643052371 YGSVBOOIEOIESN-ZJUUUORDSA-N 245.330 1.379 0 50 BDAA CCOC(=O)c1cnc(Cl)c(F)c1N 1161693761 BYIJYBRHUZZBLR-UHFFFAOYSA-N 218.615 1.633 0 50 BDAA Cc1cccc(OCCN2CCNC2=S)c1 174715 LPOWDZBHNRKATB-UHFFFAOYSA-N 236.340 1.564 0 50 BDAA CCCC[C@@H](CC)CNC(=O)C(=O)NC1CC1 2812151 KKEJFLDTQQPJEO-SNVBAGLBSA-N 240.347 1.598 0 50 BDAA CCOc1ccc(N[C@@H]2CC(=O)N(C)C2=O)cc1 2890101 FSNBQIMPVZIAPW-LLVKDONJSA-N 248.282 1.255 0 50 BDAA CCC(=O)N1C(=O)C(=O)c2ccccc21 3086180 IHNYAHBLLCMRCD-UHFFFAOYSA-N 203.197 1.153 0 50 BDAA in-vivo c1nnn(C23CC4CC(CC(C4)C2)C3)n1 4126744 WMSFTGQGTAXLND-UHFFFAOYSA-N 204.277 1.598 0 50 BDAA CC[C@@H](NC(=O)c1nc[nH]n1)c1ccccc1 6821454 HLNPKURPMUVIAE-SNVBAGLBSA-N 230.271 1.686 0 50 BDAA OCCCNCc1ccc(Br)cc1 6889118 GIYMFORZQSXEQM-UHFFFAOYSA-N 244.132 1.921 0 50 BDAA CC[C@H]1NC(=O)c2ccccc2N(C)C1=O 20102352 LNYBFCDOYVIIEI-SECBINFHSA-N 218.256 1.171 0 50 BDAA CC[C@H](C)C12CN3CCN(CC(C)(C3)[C@H]1O)C2 22859845 UDVYIQVABLPQMT-MRFVTOPCSA-N 238.375 1.031 0 50 BDAA c1c[nH]c(-c2noc(C3CCOCC3)n2)n1 252571488 YAUZUUMPJSNRSE-UHFFFAOYSA-N 220.232 1.354 0 50 BDAA O=C(O)[C@H]1CC[C@@](O)(c2ccccc2)C1 217901108 XYSFWCWXJQTOPP-CABZTGNLSA-N 206.241 1.759 0 50 BDAA Oc1ccc(CN2CCC[C@@H](O)C2)cc1 22591677 ZLZNYSYKGWIHEA-GFCCVEGCSA-N 207.273 1.349 0 50 BDAA CNC(=O)NCc1ccc2[nH]ccc2c1 213418287 FTILAYJMHABSQH-UHFFFAOYSA-N 203.245 1.597 0 50 BDAA C[C@@H](F)CCNC(=O)N1CCSCC1 334404128 IOAJFKWSOKIZPZ-MRVPVSSYSA-N 220.313 1.493 0 50 BDAA CCC1(CNC(=O)Nc2ncn(C)n2)CCC1 48121813 GRTQDLUEKAAOTC-UHFFFAOYSA-N 237.307 1.517 0 50 BDAA OCc1cnc(Br)c(F)c1 238728447 YETOCIUZFCFMGA-UHFFFAOYSA-N 206.014 1.476 0 50 BDAA N[C@@H]1CCN(C(=O)/C=C/c2cccc(F)c2)C1 237984280 OSFUMZCKONBVST-ZYOFXKKJSA-N 234.274 1.399 0 50 BDAA COC(=O)Cc1cc(F)cc(C)c1F 263623281 GEZQJZLIKXXEKN-UHFFFAOYSA-N 200.184 1.989 0 50 BDAA O=Cc1c(F)cncc1-c1ccc(C(=O)O)o1 725261055 JHELEPIWEHMJND-UHFFFAOYSA-N 235.170 1.991 0 50 BDAA Cc1cc2c[nH]nc2cc1[C@@H]1CCN[C@H](CN)C1 757215138 VAJUHQAFFJVQMU-PWSUYJOCSA-N 244.342 1.666 0 50 BDAA Cc1c(F)nc[nH]c1=NCCCOC(C)C 585093044 ZLKSXLIJWUOVSP-UHFFFAOYSA-N 227.283 1.573 0 50 BDAA O=C1[C@H]2CCCC[C@H]2C(=O)N1Cc1cccnc1 100629653 VEKMDRIHARMYJC-TXEJJXNPSA-N 244.294 1.757 0 50 BDAA Cc1nncn1CCN1C[C@H]2CC=CC[C@H]2C1 1506403040 MHMCQAYJRROKOM-BETUJISGSA-N 232.331 1.485 0 50 BDAA c1cc(Cn2ccnc2-c2cnc[nH]2)ccn1 1875251505 PZLQPKLDHVXDNA-UHFFFAOYSA-N 225.255 1.717 0 50 BDAA CC[C@H](C)c1nnc2n1CC[C@H](C(=O)OC)C2 601043902 DPLYPMKSWCKORR-IUCAKERBSA-N 237.303 1.527 0 50 BDAA CN(C)c1ncc2c(n1)[C@@]1(CCCNC1)CC2 1800411800 OLPHOCBJCWPZDQ-ZDUSSCGKSA-N 232.331 1.110 0 50 BDAA CC[C@H](O)CN1CCc2ccc(O)cc2C1 334379340 HLKNQACHJUXMSC-LBPRGKRZSA-N 221.300 1.521 0 50 BDAA O=C(O)c1cc([S@](=O)O)ccc1F 145730973 GZFRSLKOQLCINJ-UHFFFAOYSA-N 204.178 1.105 0 50 BDAA in-vitro Cc1ccnc(NC[C@H](CO)[C@H]2CCOC2)c1 684601894 JIZYWIPXJSTKCP-NWDGAFQWSA-N 236.315 1.447 0 50 BDAA NC(=O)c1cccc(Br)c1F 28278282 UWTBFBQQCCZYBF-UHFFFAOYSA-N 218.025 1.687 0 50 BDAA in-vitro CN(C)CCNC(=O)Nc1ccc(F)cc1F 5041570 PRQBMYQBZXQFPX-UHFFFAOYSA-N 243.257 1.648 0 50 BDAA Cc1nc2ccccc2nc1N1CCNCC1 5029356 IPWZRMZLVSDBKQ-UHFFFAOYSA-N 228.299 1.348 0 50 BDAA COc1cc(C(=O)O)cc([N+](=O)[O-])c1Cl 169278691 BCHVQOFFAGCCCR-UHFFFAOYSA-N 231.591 1.955 0 50 BDAA CN1CCC2(CC1)C[C@@H]1C[C@H]3C=C[C@@]1(CN2)O3 169699905 IOXUZCGQDWCBPF-SCRDCRAPSA-N 234.343 1.158 0 50 BDAA COC(=O)c1cccc(-c2ncccn2)c1 204881517 IOJFNHUNCBUINL-UHFFFAOYSA-N 214.224 1.930 0 50 BDAA OCc1ccccc1N1CCC(O)CC1 2563770 DNACQBJVTAQPHS-UHFFFAOYSA-N 207.273 1.140 0 50 BDAA in-vitro C=CC(=O)Nc1cc(N(C)C)n2nc(C)cc2n1 863971517 WVEPRWKIGLLCKS-UHFFFAOYSA-N 245.286 1.228 0 50 BDAA C=CC(=O)N1CC[C@H](CC(=O)O)C1(C)C 1776005774 GXLFUQIRKBLYGT-MRVPVSSYSA-N 211.261 1.274 0 50 BDAA O=C1NC[C@H](c2ccccc2)C12CCNCC2 39271131 HQXCWUWCXHNQKU-GFCCVEGCSA-N 230.311 1.270 0 50 BDAA in-vitro OCCC1(Nc2nccn3cnnc23)CCCC1 253427561 GEVSILMECIDHDP-UHFFFAOYSA-N 247.302 1.231 0 50 BDAA O=C(c1cn[nH]c1)N1CCCC2(CCOCC2)C1 266206138 OMCPXMNYKPQQAO-UHFFFAOYSA-N 249.314 1.443 0 50 BDAA COc1cc(CN2C[C@H]3C[C@H](O)C[C@H]3C2)ccn1 1857693622 FEVOEPKILQWNPJ-ITGUQSILSA-N 248.326 1.293 0 50 BDAA CC(=O)CS(=O)(=O)c1ccc(C)cc1 67337 NDQXJNHOGLQSMB-UHFFFAOYSA-N 212.270 1.358 0 50 BDAA CC(=O)NC1=NN(c2ccccc2)CC1 295015 OFALDRHRMJLQLS-UHFFFAOYSA-N 203.245 1.346 0 50 BDAA NNc1nc(-c2ccco2)cc(C(F)F)n1 2554178 LFKGBZGALOCBIA-UHFFFAOYSA-N 226.186 1.960 0 50 BDAA Nc1ncn(Cc2cccc(C(F)(F)F)c2)n1 2558425 WBDPGPNOCGVXGX-UHFFFAOYSA-N 242.204 1.927 0 50 BDAA CCCOc1ccc(C(N)=O)cc1OC 2661553 XVRTVGGXOUPTPU-UHFFFAOYSA-N 209.245 1.583 0 50 BDAA O=C1Nc2c(Cl)cccc2C12OCCCO2 8019759 DJBNXQJMXRDIMR-UHFFFAOYSA-N 239.658 1.882 0 50 BDAA COC(=O)CSc1ncnc2cc(C)[nH]c12 225536499 HLHGCVLIMBDHSM-UHFFFAOYSA-N 237.284 1.531 0 50 BDAA CCC(=O)Nc1ccc(OC)c(-n2cnnn2)c1 9879917 WCPSKBINENCITJ-UHFFFAOYSA-N 247.258 1.019 0 50 BDAA Cc1cnc(N2CCC[C@@H](C)[C@H]2CN)nc1 227201394 OHUUCJYIYOKRSW-GHMZBOCLSA-N 220.320 1.349 0 50 BDAA COc1ccc(CNCCO)cc1Cl 20927884 RIWXCTYSUAPDDV-UHFFFAOYSA-N 215.680 1.431 0 50 BDAA c1cn(CCc2c[nH]cn2)c([C@H]2CCOC2)n1 67884727 LEJCIDZMNRHZKD-JTQLQIEISA-N 232.287 1.353 0 50 BDAA C[C@@H](c1nc(Cc2cncn2C)no1)C1CC1 329743437 XEOBSHBCMSYGGY-MRVPVSSYSA-N 232.287 1.907 0 50 BDAA Cc1nc(C(=O)N2CCCCCC2)co1 22538312 FDTBNSGONTUHNN-UHFFFAOYSA-N 208.261 1.999 0 50 BDAA CCOC(=O)[C@@H]1CN(C)C[C@H]1c1ccccc1 66323363 JASVXEYIDKFYPJ-QWHCGFSZSA-N 233.311 1.895 0 50 BDAA O=C1[C@H]2[C@H]3CC[C@@H](O3)[C@@H]2C(=O)N1c1ccccc1 137836398 PHRHVYRRQVLATP-WYUUTHIRSA-N 243.262 1.353 0 50 BDAA CC(C)=CC(=O)N1CC[C@H]2CC[C@@H](C1)N2 132887087 SZWXCXRGHKVNRZ-MNOVXSKESA-N 208.305 1.306 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H](CO)OC1(C)C 140875457 DVTUWPKYSVRQPJ-MRVPVSSYSA-N 231.292 1.351 0 50 BDAA NCc1cnc(Cl)c(Br)c1 95630936 ICQQDVANKLBQOP-UHFFFAOYSA-N 221.485 1.956 0 50 BDAA Cc1cc(C(=O)NC2(C(=O)O)CCC2)cnc1C 534637796 DNIINZQWZJCDEY-UHFFFAOYSA-N 248.282 1.436 0 50 BDAA COC(=O)Cc1nc(C(F)(F)F)ccc1O 263623315 GLAPONBAPVXYBJ-UHFFFAOYSA-N 235.161 1.522 0 50 BDAA CCOC(=O)[C@@]1(N)Cc2ccc(F)cc2C1 66054890 HQSPSIKDKVRRKE-GFCCVEGCSA-N 223.247 1.185 0 50 BDAA in-vitro Cc1ccc(NC(=O)C2(N)CCC2)cn1 164799970 ILSQUYFUIHPHJV-UHFFFAOYSA-N 205.261 1.210 0 50 BDAA Cc1c(CN(C[C@@H]2CCCN2)C2CC2)cnn1C 305729396 PTBJYUXRWCIAQT-ZDUSSCGKSA-N 248.374 1.445 0 50 BDAA COC(=O)c1ncc2ccccc2c1O 170620411 IIIGXUWKEAXZBR-UHFFFAOYSA-N 203.197 1.727 0 50 BDAA in-vitro COCCCSCc1nncn1C 195571496 VVQNDXCGABQEKS-UHFFFAOYSA-N 201.295 1.085 0 50 BDAA Cn1cc(-c2nnc3n2CC(C)(C)CC3)cn1 1616038128 IIQNVRVNGXXNDS-UHFFFAOYSA-N 231.303 1.651 0 50 BDAA Cc1ccc(CN(C)c2ncccc2C(N)=O)o1 1529103926 IHKNKUQTMQHMEN-UHFFFAOYSA-N 245.282 1.718 0 50 BDAA Cc1ncsc1-c1nccn1[C@@H]1CCNC1=O 1875242805 CKHCKYAODASBLT-MRVPVSSYSA-N 248.311 1.376 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@H](F)C[C@H]1C(=O)O 6882687 YGWZXQOYEBWUTH-BQBZGAKWSA-N 233.239 1.419 0 50 BDAA in-vitro Cn1cnc(C(=O)N2C[C@H]3CCC[C@H]32)c1 334434382 NTQDODUKZPQFKQ-PSASIEDQSA-N 205.261 1.045 0 50 BDAA CCC(=O)N[C@H]1CCCN(c2cccc(C)n2)C1 157308507 RFQGEHGSYFEIGQ-LBPRGKRZSA-N 247.342 1.885 0 50 BDAA CCc1ccccc1NC(=O)/C=C\C(=O)O 31719247 HWJURJPNHHFMHJ-FPLPWBNLSA-N 219.240 1.828 0 50 BDAA CCOc1cc2c(cc1OC)CCNC2 5650940 VTBTVODIOKPVIE-UHFFFAOYSA-N 207.273 1.740 0 50 BDAA C[C@H]1CN(Cc2cccnc2)C[C@@H](C)O1 13590611 WEDXVYFZOONAOA-PHIMTYICSA-N 206.289 1.691 0 50 BDAA CCOC(=O)c1cc(O)[nH]c(=S)n1 17301772 TUERDTSVYUIFEF-UHFFFAOYSA-N 200.219 1.021 0 50 BDAA Cc1ccc(C)n1CCN1CCNCC1 19229989 AUSXFRFXXDHSTC-UHFFFAOYSA-N 207.321 1.010 0 50 BDAA CC(=O)NCCOc1cc(F)cc(F)c1 169806157 JCZPCBLEDWHHTL-UHFFFAOYSA-N 215.199 1.480 0 50 BDAA Cc1nc2ccccc2n1C(=O)CCC(=O)O 169701571 XEFBNMOTENHCRG-UHFFFAOYSA-N 232.239 1.850 0 50 BDAA CC(=O)N1CCC[C@@H]1[C@@H]1C[C@H](C)CC[C@H]1O 253396796 DPAKSVREXUVEGZ-GWNIPJSYSA-N 225.332 1.794 0 50 BDAA C[C@@H]1CC[C@H](NC[C@@]2(O)CCOC2)C[C@H]1C 248616583 AQDIBQCAKONPGF-NDBYEHHHSA-N 227.348 1.552 0 50 BDAA COC(=O)c1cnc(Cl)c2ccnn12 1857785036 FXOJNAALALOHAO-UHFFFAOYSA-N 211.608 1.169 0 50 BDAA C=CC(=O)N1C[C@@H](F)C[C@@H]1C(F)(F)F 1875368048 LSWQKIMHVYZOAA-NTSWFWBYSA-N 211.158 1.674 0 50 BDAA CCC(=O)N[C@H]1CC[C@H](c2nccc(O)n2)CC1 1304814768 TVOUAKMMDSZENL-MGCOHNPYSA-N 249.314 1.735 0 50 BDAA C=CC(=O)N1CCC[C@@]2(C(=O)O)CCCC[C@H]12 1776003917 DAGFTBDGZLGFJN-GWCFXTLKSA-N 237.299 1.808 0 50 BDAA C[C@]1(C(=O)NCCc2ncc[nH]2)CCCCO1 534663284 HZUJBKWJKGWUIY-GFCCVEGCSA-N 237.303 1.028 0 50 BDAA O=C1[C@@H]2C[C@H]2C(=O)N1CC1CC(F)(F)C1 335601208 BSVWJXHSSPNZLE-RNFRBKRXSA-N 215.199 1.037 0 50 BDAA Cn1nc(CNc2cnccn2)c2ccccc21 680530812 AJFRDKFOSGFJGD-UHFFFAOYSA-N 239.282 1.975 0 50 BDAA Cc1nc(N(C)C)ncc1-c1ccn(C)n1 2325773355 OSFAJOWPOZSDDI-UHFFFAOYSA-N 217.276 1.252 0 50 BDAA CCOc1ccc([C@@H](CN)CC(=O)O)cc1 288934 SLIDABHJTUVSEC-SNVBAGLBSA-N 223.272 1.602 0 50 BDAA O=C(Nc1nc2ccccc2[nH]1)[C@H]1CCCO1 433854 BDVDXSBDBPVXCS-SNVBAGLBSA-N 231.255 1.680 0 50 BDAA CC[C@H](C)[C@@]1(CC)C(=O)NC(=S)N=C1O 2040135 IDELNEDBPWKHGK-LURJTMIESA-N 228.317 1.800 0 50 BDAA in-vitro CCOC(=O)c1ccc2ccccn2c1=O 2526371 GBDJVIYRDRPISB-UHFFFAOYSA-N 217.224 1.476 0 50 BDAA in-vitro CCc1ccccc1OCCNCCO 2932652 UKMIBAWTAAMMPC-UHFFFAOYSA-N 209.289 1.210 0 50 BDAA COc1cc2c(cc1-c1c[nH]ccc1=N)OCO2 2356170202 ZTVDBGBMRLONGX-UHFFFAOYSA-N 244.250 1.898 0 50 BDAA COc1cc(Cl)cc(C=O)c1OCC(=O)O 4802506 BUWMPGOSLRJIOT-UHFFFAOYSA-N 244.630 1.625 0 50 BDAA CCC1=N[C@@H](CO)[C@@H](c2ccccc2)O1 4787665 GZOYBTRDWOUZTG-CMPLNLGQSA-N 205.257 1.927 0 50 BDAA CCNC(=O)c1ccccc1C(=O)OC 4822636 QXCPAZKPIMCTLT-UHFFFAOYSA-N 207.229 1.223 0 50 BDAA Cn1nccc1C(=O)Nc1nnc(C2CC2)s1 6699789 NFAYCNDCWFTHLC-UHFFFAOYSA-N 249.299 1.401 0 50 BDAA COc1ccc(F)cc1S(=O)(=O)NC(C)C 6701793 MKLNYBLWJIHCAA-UHFFFAOYSA-N 247.291 1.521 0 50 BDAA O=C(O)c1cc(O)c2cccc(O)c2n1 8738372 FBZONXHGGPHHIY-UHFFFAOYSA-N 205.169 1.344 0 50 BDAA endogenous,in-man O=C(NCc1ccoc1)C12CCCN1CCC2 225704938 NXVFAVNJSNLEAI-UHFFFAOYSA-N 234.299 1.524 0 50 BDAA COc1cc2nc(N)nc(Cl)c2cc1OC 26892110 CIRYMDFNFDJALS-UHFFFAOYSA-N 239.662 1.883 0 50 BDAA CC1(C)O[C@@H]2[C@H](O[C@H]3COC(C)(C)O[C@H]32)O1 108474518 NKZDPBSWYPINNF-UYXSQOIJSA-N 230.260 1.014 0 50 BDAA CCn1cc(Br)cnc1=O 118072874 GOZRZZYAKNHTBO-UHFFFAOYSA-N 203.039 1.026 0 50 BDAA CCN(Cc1cnn(C)c1)C(=O)c1cc(C)n[nH]1 68267764 DOONRTIMBNRXMK-UHFFFAOYSA-N 247.302 1.114 0 50 BDAA COc1ccc(NC(=O)C2CC2)cc1N 20343039 NQJUDLAPVSXXMM-UHFFFAOYSA-N 206.245 1.626 0 50 BDAA O=c1[nH]cccc1-c1ccc2c(c1)OCO2 65339141 RKFLGALTXNHDFH-UHFFFAOYSA-N 215.208 1.771 0 50 BDAA CNC(=O)c1ccc(OC)c(-c2cncnc2)c1 32590529 UGTCFBRUNSPPOO-UHFFFAOYSA-N 243.266 1.512 0 50 BDAA CC(=O)c1c(C)cccc1NCC(=O)N(C)C 125154298 UESYOOITLDEARI-UHFFFAOYSA-N 234.299 1.698 0 50 BDAA CCN(CC(=O)O)C(=O)OCc1ccccc1 38015236 ISBJYOJPUHTWFW-UHFFFAOYSA-N 237.255 1.730 0 50 BDAA C/C=C(\C)CN1CCN(C(=O)OCC)CC1 71928396 MYVYYGPSMGVJEL-NYYWCZLTSA-N 226.320 1.727 0 50 BDAA C[C@H]1C[C@H]1NC(=O)NCc1noc(C2CC2)n1 332766122 SPHIKPLKSNJGFA-POYBYMJQSA-N 236.275 1.155 0 50 BDAA CC(=O)c1ccc(OCC(N)=O)c(Cl)c1 127147797 ROUZDMMEDCSDDM-UHFFFAOYSA-N 227.647 1.407 0 50 BDAA Ic1ccnc2nc[nH]c12 80441592 LBYJLCPQLCSRHZ-UHFFFAOYSA-N 245.023 1.563 0 50 BDAA COc1ccc([C@@H]2[C@H](C(=O)O)CC(=O)N2C)cc1 40162850 QNSWMCHYUYYFKA-ZYHUDNBSSA-N 249.266 1.299 0 50 BDAA CC(C)N(CC(N)=O)Cc1ccsc1 161711249 PYPBEHBCUBIKLW-UHFFFAOYSA-N 212.318 1.444 0 50 BDAA COC(=O)C(=O)c1ccccc1Br 95929588 SCPBADGYTPFIQF-UHFFFAOYSA-N 243.056 1.805 0 50 BDAA Cc1occc1C(=O)N[C@H](CN)C(C)(C)C 261530500 FKMFLAKIYKYGJI-SNVBAGLBSA-N 224.304 1.691 0 50 BDAA COC(=O)Cc1cc(F)c(C)c(F)c1 260234396 XNZJZLIPPNBLIX-UHFFFAOYSA-N 200.184 1.989 0 50 BDAA COc1cccc(S(=O)(=O)N2CCCC2)c1 463031 IIPMOBPTOZBRNF-UHFFFAOYSA-N 241.312 1.480 0 50 BDAA C[C@@H]1CC[C@@H](N2CCC[C@@H](C(N)=O)C2)C1 23280177 ZZEINKPTFWVMPI-GMTAPVOTSA-N 210.321 1.372 0 50 BDAA Cc1nsc(NCc2nc(C)c(C)[nH]2)n1 1336423216 GPFMYBQEPUGGNM-UHFFFAOYSA-N 223.305 1.799 0 50 BDAA CCOCCN1CCN(CCCOC)C[C@H]1C 241383330 MUHKUARUBBXCCQ-CYBMUJFWSA-N 244.379 1.066 0 50 BDAA COCCNC(=O)COc1ccc(C)cc1C 2816274 BLCDCARGJUGEPG-UHFFFAOYSA-N 237.299 1.445 0 50 BDAA Cc1ccc(CCNc2ncnc3[nH]ncc23)o1 170618263 PZIQNVWEWHWZAQ-UHFFFAOYSA-N 243.270 1.909 0 50 BDAA COc1ccc([C@H](CN)N2CCCC2)cc1 88604457 MQRPNOSBMHBKSJ-ZDUSSCGKSA-N 220.316 1.791 0 50 BDAA in-vitro NC(=O)[C@@H]1CCCN(CCC[C@@H]2CCCO2)C1 170595432 GGAWLCRPCILIPT-VXGBXAGGSA-N 240.347 1.143 0 50 BDAA CCN(CCS(C)(=O)=O)Cc1ccns1 585116735 HBGOSPRYFFJQEP-UHFFFAOYSA-N 248.373 1.010 0 50 BDAA O=C(N[C@H]1CCCNC1)[C@H]1CC1(Cl)Cl 195546755 CIZRHANNTAQJAG-NKWVEPMBSA-N 237.130 1.048 0 50 BDAA c1ccc(CNC2=NCCN2C2CC2)cc1 1775993726 INPDFUGQJCFWJA-UHFFFAOYSA-N 215.300 1.610 0 50 BDAA CC[C@H]1CC[C@H](C(=O)O)N1C(=O)OC 905993400 OFKBGBYUTJUZHV-NKWVEPMBSA-N 201.222 1.080 0 50 BDAA CCOC(=O)Cc1cn2ccsc2n1 392607 DSVFDEWSKWCGEY-UHFFFAOYSA-N 210.258 1.501 0 50 BDAA in-vitro Cc1ccc(C)c(NC(=O)CC(=O)O)c1 9355877 WMDHWBXNSRIBCJ-UHFFFAOYSA-N 207.229 1.717 0 50 BDAA in-vitro CC1(C)C[C@H]1c1noc(CC[C@@H]2CCC(=O)N2)n1 333861414 RTCLGJWRARVVLB-IUCAKERBSA-N 249.314 1.794 0 50 BDAA C=CC(=O)Nc1ccnc(-n2cccn2)c1 1120554726 VRFUCONFCVTIIS-UHFFFAOYSA-N 214.228 1.392 0 50 BDAA COc1cccc(-n2cc([C@@H](C)N)cn2)c1 19087987 LTQCPXKGRVPFPA-SECBINFHSA-N 217.272 1.901 0 50 BDAA in-vitro COC(=O)[C@@H](N)c1ccc(OCC(F)F)cc1 259856939 BRUVDIOGIMMWOJ-JTQLQIEISA-N 245.225 1.503 0 50 BDAA O=C1CN(C(=O)C2=CCCC2)[C@@H]2CCCC[C@@H]2N1 158850693 QAFKEGWLAAOEBF-NWDGAFQWSA-N 248.326 1.366 0 50 BDAA COC(=O)c1nc(Cl)nc2cc[nH]c12 584880050 ZAVZICYQWWROAE-UHFFFAOYSA-N 211.608 1.398 0 50 BDAA CC(C)CC(=O)N1CCC[C@@H](C(=O)O)C1 11891217 KXYNKCSURBGGRR-SECBINFHSA-N 213.277 1.356 0 50 BDAA CCCN1CCC(NC(=O)C2CCC2)CC1 16602798 JQFHAOZZHFLRCS-UHFFFAOYSA-N 224.348 1.777 0 50 BDAA CC(=O)N1CCN(C2CCC(C)CC2)CC1 19636250 SDCCYOVPPGOLLY-UHFFFAOYSA-N 224.348 1.729 0 50 BDAA CC(C)=C1[C@@H]2C(=O)[C@@H]3C[C@@H]4C(=O)[C@@H]1[C@@H]1[C@@H]4[C@@H]3[C@H]21 169586703 RFZWUZLCVYZLSR-HLBZBRCXSA-N 228.291 1.849 0 50 BDAA O=C(n1nnc2ccccc21)C(F)(F)F 2566723 GVQIQOIKWUOEJP-UHFFFAOYSA-N 215.134 1.634 0 50 BDAA in-vitro NC(=S)CNC(=O)OCc1ccccc1 4240744 NWHXDCPLGZXNOR-UHFFFAOYSA-N 224.285 1.199 0 50 BDAA in-vitro O=C(NCCCN1CCOCC1)c1ccccc1 19203921 FFUORYKWLCQODB-UHFFFAOYSA-N 248.326 1.139 0 50 BDAA COCC1(CN2CCC[C@@H](N(C)C)C2)CCC1 253428689 NMCCALCDHFGQIU-CYBMUJFWSA-N 240.391 1.829 0 50 BDAA C[C@@H]1CC(=O)N(Cc2ccc(F)cc2)C1=O 176277207 LXTUHGQWAVRBFH-MRVPVSSYSA-N 221.231 1.721 0 50 BDAA C[C@@H]1C[C@@H]1C(=O)N[C@@H]1CCOCCC1(F)F 2325781795 NHWHTZJFHDVOSX-HRDYMLBCSA-N 233.258 1.573 0 50 BDAA COCCNC(=O)C(=O)c1c[nH]c2ccccc12 4163096 JQVGQXMLTDZNGX-UHFFFAOYSA-N 246.266 1.113 0 50 BDAA COc1ccc2[nH]cc(C[C@H](N)C(=O)O)c2c1 56406 KVNPSKDDJARYKK-JTQLQIEISA-N 234.255 1.131 0 50 BDAA endogenous,in-man N[C@H](Cc1c[nH]c2cccc(F)c12)C(=O)O 57329 DEBQMEYEKKWIKC-MRVPVSSYSA-N 222.219 1.261 0 50 BDAA CC[C@]1(O)C[C@H](C)S(=O)(=O)[C@@H]2CCCC[C@H]21 185885 PCUSBDCRNFYRCJ-QCNOEVLYSA-N 246.372 1.893 0 50 BDAA O=C(O)c1ccnc(Cl)c1C(=O)O 2244263 IFFHNAPSEFZPIR-UHFFFAOYSA-N 201.565 1.131 0 50 BDAA CCCNC(=O)c1ccc(C(=O)NCCC)cc1 2472239 CMNYJNBSDDZDQW-UHFFFAOYSA-N 248.326 1.966 0 50 BDAA CC[C@]1(c2ccc(OC)cc2)NC(=O)N(C)C1=O 2512179 RMGQLZCVLUJCLD-CYBMUJFWSA-N 248.282 1.482 0 50 BDAA CCCCC[C@@H](C)CNC(=S)NN 3259276 LKQXRRITGZJATR-MRVPVSSYSA-N 203.355 1.541 0 50 BDAA in-vitro CC(=O)c1sc2cc(C)nc(=N)n2c1O 4486564 XCUZGHDGULIDHR-UHFFFAOYSA-N 223.257 1.092 0 50 BDAA O=C(NCCc1ccccc1)[C@@H]1CCCO1 6339040 MGHPDKQKQZNGLD-LBPRGKRZSA-N 219.284 1.524 0 50 BDAA CCOC[C@@H]1CCN(C(=O)C2[C@@H]3CCC[C@@H]23)C1 230091504 DPGSDKATJUEEQX-IJLUTSLNSA-N 237.343 1.918 0 50 BDAA C[C@H]1CCN(Cc2cnc[nH]2)CC1(F)F 336412047 UANXMEZTVRNSRV-QMMMGPOBSA-N 215.247 1.887 0 50 BDAA C[C@]1(CNC(=O)C2CC=CC2)CCCO1 123302055 QTTOKBVDWOGMEM-GFCCVEGCSA-N 209.289 1.638 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1[C@H]2C(=O)O 36467698 VGONMHFNYUTBCO-PRJMDXOYSA-N 227.260 1.326 0 50 BDAA CCOC(=O)C1CCC2(CC1)OCCO2 38952287 UXXWGBLTOSRBAY-UHFFFAOYSA-N 214.261 1.483 0 50 BDAA in-vitro CCOC(=O)[C@@H]1CCCc2sc(O)nc21 131811115 WRGMQNGMHXEMAK-ZCFIWIBFSA-N 227.285 1.832 0 50 BDAA c1ccc(CN2CC[C@H]3CNC[C@@H]32)cc1 42684200 LODPYENASSOOBD-STQMWFEESA-N 202.301 1.480 0 50 BDAA CCN(CC)C(=O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O 233449231 ZJMFPXBXQHMRLY-XWLWVQCSSA-N 237.299 1.378 0 50 BDAA CC(C)NC[C@H](O)C[S@](=O)c1ccccc1 96027601 ZLIQXOGPWGCZES-MEDUHNTESA-N 241.356 1.153 0 50 BDAA O=C(NCC1CCCC1)c1cnns1 298769263 DGUUMJFGLXKHDU-UHFFFAOYSA-N 211.290 1.458 0 50 BDAA CC(C)Cc1cc(CN2C[C@@H]3CCN[C@@H]3C2)no1 534671747 MSXIRZRBKVZNCU-SMDDNHRTSA-N 249.358 1.667 0 50 BDAA CCOc1ccc(C(=O)NCC2(CO)CC2)o1 534669340 XUPIGCXDQVNWNO-UHFFFAOYSA-N 239.271 1.181 0 50 BDAA Cc1cc(C(=O)N2CC=C[C@H]2C(=O)O)cs1 534591511 MHAWEBOQMKNEJD-VIFPVBQESA-N 237.280 1.522 0 50 BDAA COCC(C)(C)C(=O)NCc1c(C)n[nH]c1C 952990461 LXPJPPOXQCLEHK-UHFFFAOYSA-N 239.319 1.315 0 50 BDAA CNC(=O)CCC(C)(C)NC(=O)[C@H]1CC12CC2 670468400 GOEYZEHGRWPOEF-SECBINFHSA-N 238.331 1.208 0 50 BDAA CN1[C@H]2CC[C@H]1CC(O)([C@H](N)C(C)(C)C)C2 958527618 BJBRLCZKSLFZRV-GARJFASQSA-N 226.364 1.348 0 50 BDAA O=C1C[C@@H](NC2CCCC2)[C@@H]2CCCCN12 300803158 DFFBHHVKAHJYGC-NEPJUHHUSA-N 222.332 1.672 0 50 BDAA O=C(CC1CC1)Nc1cnccc1CO 272179547 YVUNAXJSVNCUQX-UHFFFAOYSA-N 206.245 1.313 0 50 BDAA CC(C)n1nnnc1CN[C@H]1CCCC1(C)C 170607219 ZHIPOFQCTBDQSF-JTQLQIEISA-N 237.351 1.922 0 50 BDAA c1coc(C2CCN(Cc3cnon3)CC2)n1 585577160 PEKKTAHJAQPGPD-UHFFFAOYSA-N 234.259 1.437 0 50 BDAA CCNC(=O)N1CCC[C@@H](c2ccn[nH]2)C1 193731184 LHWKAWLMMDPTGT-SECBINFHSA-N 222.292 1.319 0 50 BDAA CN(C)[C@H]1CCN(C2CSCCSC2)C1 1506413781 VQMPZIAYMTUUTJ-JTQLQIEISA-N 246.445 1.471 0 50 BDAA c1ccc(CN2C[C@@H]3CCNC[C@H]32)cc1 101730054 BLCVYHKAZCBAKF-QWHCGFSZSA-N 202.301 1.480 0 50 BDAA in-vitro CC(=O)Nc1c(C(=O)O)[nH]c2ccccc12 326011 GWFDHYBEJIZTDA-UHFFFAOYSA-N 218.212 1.825 0 50 BDAA in-vitro Cc1cccc(N2C[C@@H](C(=O)O)CC2=O)c1 317000 FEIYFABONGDZKQ-VIFPVBQESA-N 219.240 1.433 0 50 BDAA in-vitro O=C(O)CSCCCCSCC(=O)O 1701697 YYQVDRBXQVJUHE-UHFFFAOYSA-N 238.330 1.402 0 50 BDAA in-vitro O=C1C[C@H](c2ccccc2Cl)NC(=O)N1 2643777 WUIXYAGXETURNF-MRVPVSSYSA-N 224.647 1.611 0 50 BDAA in-vitro c1ccc(CN2C[C@@H]3CNC[C@@H]3C2)cc1 4203027 AOBSJQWEYXEPBK-BETUJISGSA-N 202.301 1.338 0 50 BDAA in-vitro CC1(Oc2ccc3nn(CO)cc3c2)CC1 725326499 HTEVJBFQAMFZHX-UHFFFAOYSA-N 218.256 1.917 0 50 BDAA COc1ccc(/C=C/C(=O)NC2CC2)cc1 442289 LQNIOSDGZLEAAL-RUDMXATFSA-N 217.268 1.987 0 50 BDAA CCOC(=O)c1cnc(C(F)(F)F)nc1N 19615717 XXLXNQNEJONCMU-UHFFFAOYSA-N 235.165 1.254 0 50 BDAA CCOC(=O)Cc1ncc(C(=O)OCC)s1 169725153 MSVDOWGZYPQSCL-UHFFFAOYSA-N 243.284 1.425 0 50 BDAA OCC1CCN(Cc2ccccc2)CC1 161602 FLQPYEOKVZYXRL-UHFFFAOYSA-N 205.301 1.891 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1[C@H]2CC[C@@H](O)[C@H]1CC2 103536507 SOFQURHPMOOMIL-OPRDCNLKSA-N 227.304 1.909 0 50 BDAA in-vitro CC1(C)[C@H](O)C[C@H]1NC(=O)C1(CF)CCC1 335504306 UIFGWAAKHAEYKJ-RKDXNWHRSA-N 229.295 1.402 0 50 BDAA C=CC(=O)N1CCCC[C@@H]1c1ccnn1C 863971298 NQUAAAIKJNBZKI-LLVKDONJSA-N 219.288 1.660 0 50 BDAA C=CC(=O)NCc1cccc(-n2cccn2)n1 1875368533 ZCXRYBIEJVTKEQ-UHFFFAOYSA-N 228.255 1.070 0 50 BDAA O[C@@H]1C2C[C@H]3CN1C[C@@H](C2)C31SCCS1 12341491 BXSFXQGZHZRCBE-FWKUWYBHSA-N 243.397 1.453 0 50 BDAA O=C(NC[C@H]1CCCC1(F)F)c1cn[nH]c1 335416536 VHVVXIBUNZJISB-MRVPVSSYSA-N 229.230 1.575 0 50 BDAA O[C@@H](Cn1cnc2ccccc21)C1(O)CCC1 899855867 LJCPPRYFZVNVBL-LBPRGKRZSA-N 232.283 1.312 0 50 BDAA CC1(C)[C@@H](C(=O)O)CC[C@@]1(C)C(=O)O 1086 LSPHULWDVZXLIL-LDWIPMOCSA-N 200.234 1.598 0 50 BDAA endogenous,in-man O=C1c2ccccc2C(=O)N1C[C@@H]1CCCO1 59204 ZNBXDWLLIYOFNP-VIFPVBQESA-N 231.251 1.462 0 50 BDAA Cc1nn(C)c(C)c1NC(=O)c1ccnn1C 113621 FYAIGCZBRGMVDP-UHFFFAOYSA-N 233.275 1.023 0 50 BDAA Cc1ccc(S(=O)(=O)N2CC=CCC2)cc1 367461 ZMTDDBMFBZAZMT-UHFFFAOYSA-N 237.324 1.946 0 50 BDAA CC(C)CN1C(=O)c2cccnc2C1=O 1074968 GDRKAYAUPBZKEF-UHFFFAOYSA-N 204.229 1.334 0 50 BDAA CC(C)(C)OC(=O)N[C@H]1CC[C@H](C(=O)O)C1 1433118 RNJQBGXOSAQQDG-YUMQZZPRSA-N 229.276 1.764 0 50 BDAA in-vitro COc1ccccc1-c1cc(N)n(C)n1 2548517 AMWRJPGIOAAWNS-UHFFFAOYSA-N 203.245 1.678 0 50 BDAA CN(C)c1cc(C(=O)NCCF)cc(Cl)n1 225496528 ZRHNBAGSRHHQQS-UHFFFAOYSA-N 245.685 1.500 0 50 BDAA O=CN1CCN([C@H]2CCc3ccccc3C2)CC1 23282429 ZYDMUBLXWGIOLD-HNNXBMFYSA-N 244.338 1.318 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@@H]2C[C@@]2(O)C1 306694366 UTIYDNAIHWABOU-LDYMZIIASA-N 213.277 1.378 0 50 BDAA COc1cccc(N)c1I 34085698 MIYUYGHVCASWTR-UHFFFAOYSA-N 249.051 1.882 0 50 BDAA C[C@]1(C(=O)N2CCOCC2)CC1(Cl)Cl 2115711 OOUZPAHXXHUISZ-MRVPVSSYSA-N 238.114 1.429 0 50 BDAA CCS[C@H]1CC[C@@H](N(C)C(=O)CCCN)C1 236911422 BHIQIJVMILVXAA-MNOVXSKESA-N 244.404 1.858 0 50 BDAA C[C@]1(C(=O)N[C@H]2CCSC2)CC1(F)F 335540658 SIQGCNAJDXHBFU-POYBYMJQSA-N 221.272 1.653 0 50 BDAA CCn1nc(CNc2ccc(F)cc2)[nH]c1=O 40282796 VASDWHZHBBBZBL-UHFFFAOYSA-N 236.250 1.343 0 50 BDAA CNC1CCN(C(=O)c2ccc(C)n2C)CC1 179143028 ANZNNBPZHODDRO-UHFFFAOYSA-N 235.331 1.158 0 50 BDAA CC(C)(C)OC(=O)N[C@@H]1CC[C@@H](O)C[C@@H]1F 238107230 SSJLYZCXMMQWCU-HRDYMLBCSA-N 233.283 1.763 0 50 BDAA CCOC(=O)C1[C@H]2COC(C)(C)OC[C@H]12 98181763 QLLNCDORGAXPAQ-YUMQZZPRSA-N 214.261 1.195 0 50 BDAA O=Cc1cc(F)cc(Br)n1 95642403 XDWDJJHTKLARGQ-UHFFFAOYSA-N 203.998 1.796 0 50 BDAA O=C1CCCN1[C@H]1CC[C@@H](C(=O)O)CC1 118127688 DCBNBDWNIQBLEH-KYZUINATSA-N 211.261 1.252 0 50 BDAA CC[C@]1(NC(C)=O)C[C@H]2C[C@H](NC(C)=O)[C@H]1C2 252004522 OBTSGLGNCFDFPY-NDBYEHHHSA-N 238.331 1.206 0 50 BDAA CCCn1ncnc1[C@H](C)NC(=O)CSC 534675676 NNQMWJXLKBWHBC-QMMMGPOBSA-N 242.348 1.228 0 50 BDAA OCc1nnn2c1CO[C@@H](c1ccc(F)cc1)C2 725236984 PCXSRMWGFHZKKF-GFCCVEGCSA-N 249.245 1.181 0 50 BDAA Cn1nc(CNC(=O)OC(C)(C)C)cc1C=O 723025199 FZUBJQLVRZHWPN-UHFFFAOYSA-N 239.275 1.257 0 50 BDAA CCCn1cnnc1[C@H](C)NC1CCOCC1 584888878 AKRKEFYKNAPURW-JTQLQIEISA-N 238.335 1.518 0 50 BDAA Cc1nc(CCc2cnn(C)c2)n(C(C)(C)C)n1 670456113 RCBGDEZBJWRODS-UHFFFAOYSA-N 247.346 1.860 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@H]2NCC[C@H]2C1 83050235 NVINVTWMFWHTFK-VHSXEESVSA-N 226.320 1.605 0 50 BDAA in-vitro Cc1ccc(CSC[C@H](O)CO)cc1 86660024 IOEHSUVHXIRZBD-LLVKDONJSA-N 212.314 1.581 0 50 BDAA C[C@@H]1O[C@H](C)Cc2c(C(=O)NC3CC3)n[nH]c21 1857529619 OCMKWQLMTNZZFV-RQJHMYQMSA-N 235.287 1.324 0 50 BDAA OCc1cc(Br)ccc1O 159251 KNKRHSVKIORZQB-UHFFFAOYSA-N 203.035 1.647 0 50 BDAA in-vitro CCCCNC(=O)[C@H]1CCCC[C@H]1C(=O)O 2741775 PSXSDJFHXYJJFU-VHSXEESVSA-N 227.304 1.794 0 50 BDAA in-vitro C[C@@H]1CCCCN1c1nc(=N)[nH]c2c1cnn2C 566477830 IGUKSIGRAJKESJ-MRVPVSSYSA-N 246.318 1.155 0 50 BDAA COc1nc(C)cc(N(C)CC2(CO)CC2)n1 682080820 SGSBPJXXCCEPIW-UHFFFAOYSA-N 237.303 1.002 0 50 BDAA CCOC(=O)c1cn2cc(F)ccc2n1 32911430 YJKYSWGAJNXRJX-UHFFFAOYSA-N 208.192 1.650 0 50 BDAA in-vitro Cc1ccc(C)c(-n2nnc(C(=O)O)c2C)c1 11888111 NRAKPJJFYUOXES-UHFFFAOYSA-N 231.255 1.891 0 50 BDAA CCNC(=O)C(=O)Nc1cccc(Cl)c1 5005295 RTHFAECSGSRRDR-UHFFFAOYSA-N 226.663 1.415 0 50 BDAA CC(C)(C)NC[C@@H](O)COC1CCCC1 16648618 TXWLCOUQZDIBGN-SNVBAGLBSA-N 215.337 1.695 0 50 BDAA N[C@]1(C(=O)O)CCc2cc(F)ccc2C1 2527131 MENMVEFYDKWEDO-LLVKDONJSA-N 209.220 1.097 0 50 BDAA in-vitro C[C@@H]1C[C@H](NC(=O)[C@@H](N)c2ccccc2)CCO1 226703809 IHHPHBUDZBWBPH-RTXFEEFZSA-N 248.326 1.370 0 50 BDAA Cc1ccc(OC2CCN(CC(=O)O)CC2)cc1 237691841 NTBFSPNHJODKSI-UHFFFAOYSA-N 249.310 1.923 0 50 BDAA CN1CCN(Cc2ccc(F)cc2F)CC1 19536624 JPYWEAHUWCLMEX-UHFFFAOYSA-N 226.270 1.712 0 50 BDAA CN(Cc1ccc(N)nc1)c1ncc(F)cn1 127122760 GMECSEKURHHOAV-UHFFFAOYSA-N 233.250 1.229 0 50 BDAA CC1CC(C(=O)Nc2c[nH]nc2[C@@H]2CCNC2)C1 952891000 RGGDYLXCISZGIG-HWOCKDDLSA-N 248.330 1.471 0 50 BDAA C=CC(=O)NCCCc1cn2ccccc2n1 1875366637 FYQPUSSTBXTPEL-UHFFFAOYSA-N 229.283 1.569 0 50 BDAA N[C@@H]1CC[C@@H]2CN(C(=O)CC(F)(F)F)C[C@H]21 248612698 LHJWXPGDHRRWHU-BWZBUEFSSA-N 236.237 1.135 0 50 BDAA CCNC(=O)c1ccc(NC(=O)CCN)c(C)c1 37768314 GMSUDEBFBASHRL-UHFFFAOYSA-N 249.314 1.032 0 50 BDAA Cc1cc(C(=O)N2CCNCC2)cc(C)c1F 157093887 WAOPNGKNEKTVGW-UHFFFAOYSA-N 236.290 1.488 0 50 BDAA COCc1nc(-c2cccc(C(=O)O)c2)nn1C 2100534634 QXXPCEXCYAKANT-UHFFFAOYSA-N 247.254 1.327 0 50 BDAA Cc1cc(=O)c2c(=O)n(-c3ccccc3)[nH]c2[nH]1 16942697 NXRXNXMPGAVMMR-UHFFFAOYSA-N 241.250 1.316 0 50 BDAA CN(C)c1nc2ccc(C(=O)N3CCC3)cc2o1 2325769737 FZPHDVXQPNPXCH-UHFFFAOYSA-N 245.282 1.740 0 50 BDAA COC(=O)[C@H]1[C@H]2C[C@@]1(c1ccc(F)cc1)CO2 2325872436 XQWDONNGKMMEJP-WZRBSPASSA-N 236.242 1.655 0 50 BDAA O=C(O)Cc1cncc(Br)c1 135689 UETIDNDXXGCJCE-UHFFFAOYSA-N 216.034 1.471 0 50 BDAA CCC[C@@]1(C(=O)OCC)C[C@H](C)OC1=O 410000 GNKFJQAUACHKSY-KWQFWETISA-N 214.261 1.671 0 50 BDAA Cc1ccc(C(=O)N[C@H](C(=O)O)C(C)C)cc1 468332 VHARFVDRHZIASX-NSHDSACASA-N 235.283 1.834 0 50 BDAA CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)O)C(=O)C2 1542202 MIOPJNTWMNEORI-XVKPBYJWSA-N 232.301 1.270 0 50 BDAA in-vitro CNC(=O)OCCNC(=O)Nc1ccccc1 2141415 XACVBEMYOMFJBT-UHFFFAOYSA-N 237.259 1.164 0 50 BDAA CCOC(=O)NCS(=O)(=O)c1ccccc1 2173003 NPGJSNWVBDOEQD-UHFFFAOYSA-N 243.284 1.164 0 50 BDAA COC(=O)c1nc(SC)ncc1Cl 4137047 PSBLUGJWGGDSKM-UHFFFAOYSA-N 218.665 1.639 0 50 BDAA in-vitro O=C(O)CCCC(=O)c1ccc2c(c1)OCO2 4268803 IFIGQTZWMXLWRC-UHFFFAOYSA-N 236.223 1.853 0 50 BDAA CC(=O)Nc1ccc(Br)nc1 4352776 WSLPHQBLHUFGOM-UHFFFAOYSA-N 215.050 1.803 0 50 BDAA COc1ccc(S(=O)(=O)NCC(C)C)cc1 4659090 ACRLUTQHDWRXRK-UHFFFAOYSA-N 243.328 1.630 0 50 BDAA Cc1cccc(NC(=O)C(=O)NC2CCCC2)c1 4833349 FNRRYIOSNFXBPK-UHFFFAOYSA-N 246.310 1.992 0 50 BDAA O=S1(=O)C[C@]23CC=CC[C@@]2(CCC3)C1 101036891 AUXRTSHFRVDCOW-GHMZBOCLSA-N 212.314 1.922 0 50 BDAA CC(C)C(=O)CNC(=O)/C=C/c1ccc(O)cc1 135098634 FTSRMNAPGSJMSW-VMPITWQZSA-N 247.294 1.747 0 50 BDAA CCOC(=O)Nc1ccc2c(c1)C(=O)NCC2 61958006 VDZLOVMXXYFJQA-UHFFFAOYSA-N 234.255 1.541 0 50 BDAA COC1(CNC(=O)Nc2ccnn2C)CCC1 125532689 JKZNZAJYINFWEL-UHFFFAOYSA-N 238.291 1.111 0 50 BDAA Cc1n[nH]c(=NC[C@H]2CCCCN2C2CC2)o1 329215130 MFAIQTIPUOKGSP-LLVKDONJSA-N 236.319 1.229 0 50 BDAA Clc1ncc(N2CCOCC2)c(Cl)n1 138224549 KQYPFIAQOXDXCA-UHFFFAOYSA-N 234.086 1.620 0 50 BDAA C[C@@H](C(=O)Nc1ncccn1)C(F)(F)F 336476146 BIXONNURPUZICP-YFKPBYRVSA-N 219.166 1.614 0 50 BDAA O=C(O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)NC1CC1 136266268 PERJKJHKEBXEKD-AKEJEFCPSA-N 223.272 1.012 0 50 BDAA CN(C(=O)OC(C)(C)C)[C@H]1CC[C@@H](O)C1 222487745 SREITKHLXHZJEE-DTWKUNHWSA-N 215.293 1.767 0 50 BDAA Nc1nc2ccccc2n1C(=O)CCC(=O)O 82278256 ZBOSRAATHWITTD-UHFFFAOYSA-N 233.227 1.124 0 50 BDAA Cc1nn(C)cc1[C@H](C)NC(=O)c1ccnnc1 178984115 ZWJMXLPZEYOYLK-QMMMGPOBSA-N 245.286 1.010 0 50 BDAA Cc1nn(C)c(C)c1-c1nc([C@H]2CCOC2)no1 96148164 LINYJXNMQFOPDY-VIFPVBQESA-N 248.286 1.591 0 50 BDAA O=C(O)CN(CC1CC1)c1cncc(Cl)n1 163032760 RWXUGABGFRFEBI-UHFFFAOYSA-N 241.678 1.431 0 50 BDAA CCOC(=O)c1cncc(Br)c1N 95929580 VQEYTALZZLPCBP-UHFFFAOYSA-N 245.076 1.603 0 50 BDAA Cn1nc2c(c1NC(=O)[C@]1(C)CCCO1)CCC2 267981374 VRUKHPDCMLGGEO-ZDUSSCGKSA-N 249.314 1.416 0 50 BDAA CC(C)CNC(=O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O 245204282 MQZLINDXEIXGOM-UKKRHICBSA-N 237.299 1.282 0 50 BDAA O=C(c1ccccc1)N1C[C@H](F)[C@H](F)C1 295694995 HUKVJLBGICNEBL-AOOOYVTPSA-N 211.211 1.819 0 50 BDAA CC(C)=C1[C@@H]2C(=O)[C@@H]3C[C@@H]4C(=O)[C@@H]1[C@@H]1[C@@H]4[C@H]3[C@H]21 257358006 RFZWUZLCVYZLSR-JWEFZAIGSA-N 228.291 1.849 0 50 BDAA O=C(c1cc(F)cc(Cl)c1)N1CCOCC1 261493426 ATCWFZMHCGGBMG-UHFFFAOYSA-N 243.665 1.952 0 50 BDAA CCc1nc(NCC2(N(C)C)CCCC2)no1 534657537 RAWUUSWRVWOJPA-UHFFFAOYSA-N 238.335 1.918 0 50 BDAA Cc1cc(-c2cccc(OCC(N)=O)c2)n[nH]1 534646702 VZOKBIOKBJLUHK-UHFFFAOYSA-N 231.255 1.249 0 50 BDAA NC(=O)N1CC=C(c2ccc(F)cc2)CC1 281151314 KYDUZNSRTQDTEV-UHFFFAOYSA-N 220.247 1.994 0 50 BDAA COC[C@@H]1CCCN1C(=O)C1[C@H]2CCC[C@H]12 674586832 ABEOPTASVPOYHO-DCAQKATOSA-N 223.316 1.670 0 50 BDAA C=CC(=O)N[C@H](CC)C(=O)c1ccccc1 1346098940 FQDNYSXWMOGRSK-LLVKDONJSA-N 217.268 1.950 0 50 BDAA O=C(c1cn[nH]c1)N1CC[C@@H](N2CCCCC2)C1 62983810 HERSRKRDWICDFW-GFCCVEGCSA-N 248.330 1.110 0 50 BDAA O[C@@]1(CNc2ncccc2F)CCSC1 277284176 UGNXIEGUJUYDAF-SNVBAGLBSA-N 228.292 1.501 0 50 BDAA O=Cc1n[nH]c(C2CC2)c1Br 214909227 RCXIGQPEWXNEOE-UHFFFAOYSA-N 215.050 1.862 0 50 BDAA O=C(CCc1nnc(C(F)F)o1)N1CCCC1 1587111660 ZTBVAZCCAOTRHG-UHFFFAOYSA-N 245.229 1.562 0 50 BDAA CC[C@@H]1C(=O)NCCN1C[C@](C)(OC)C1CC1 585117661 QFMNRFFOZMXUSK-YPMHNXCESA-N 240.347 1.012 0 50 BDAA CN(C)CCSc1nnc2ccccn12 585145834 XOPHNVGCMLIHSY-UHFFFAOYSA-N 222.317 1.383 0 50 BDAA C=CC(=O)NCc1noc2ccccc12 585141355 TWDUNQOSWQILAL-UHFFFAOYSA-N 202.213 1.630 0 50 BDAA Cc1cc(=O)c(OCc2nccs2)co1 194693588 JBFBJLNPUFPMTN-UHFFFAOYSA-N 223.253 1.984 0 50 BDAA CCn1nnc(NC(=O)c2ccc(C)cc2)n1 557811 FREMSXHGBQQXIP-UHFFFAOYSA-N 231.259 1.254 0 50 BDAA CCOC(=O)C[C@@](C)(O)c1ccccc1 192701 RBHSZNSXPDPHSH-GFCCVEGCSA-N 208.257 1.847 0 50 BDAA in-vitro CC1(O)CC(C(=O)N[C@@H]2CC[C@@H](F)C2)C1 334828920 YDXDCWOIMLGCPD-VCZAYRLQSA-N 215.268 1.154 0 50 BDAA COc1ccc(Br)c(CN)c1 19426586 PWFPLVSPVFJSSZ-UHFFFAOYSA-N 216.078 1.916 0 50 BDAA in-vitro COC(=O)[C@H]1CCc2ccccc2C1=O 5248386 YDDRYTDEKAPAHE-JTQLQIEISA-N 204.225 1.605 0 50 BDAA in-vitro CC(=O)c1ccc2c(c1)N(C)C(=O)CO2 5481275 KARZBZOCCAOBPH-UHFFFAOYSA-N 205.213 1.244 0 50 BDAA in-vitro CC(=O)c1cnc(NC[C@@H]2CCCOC2)nc1C 1704306044 UQXPUNQCFIDFCI-NSHDSACASA-N 249.314 1.826 0 50 BDAA COc1ccc(/C=C/C2=NCCN2)cc1 2166139 RTPIHRKSRSMASR-QPJJXVBHSA-N 202.257 1.710 0 50 BDAA O=c1ccc2cncc(Br)c2[nH]1 12359555 QDOLSUHXUOKZJY-UHFFFAOYSA-N 225.045 1.686 0 50 BDAA CCCCCCn1c(N)cc(=O)n(CC)c1=O 1696324 DMRIZLFORIOHOD-UHFFFAOYSA-N 239.319 1.192 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H](C(=O)O)C(C)(C)C1 238132687 KSTVRUBGONQZCA-MRVPVSSYSA-N 243.303 1.964 0 50 BDAA in-vitro NCc1ccccc1CN1CCCC1=O 20281960 HYRYBZYQMWTMRE-UHFFFAOYSA-N 204.273 1.268 0 50 BDAA in-vitro Cc1nocc1N1C(=O)[C@H](C)N(C2CCC2)C1=O 900238377 YWIPGNVBMRCCBE-QMMMGPOBSA-N 249.270 1.693 0 50 BDAA N[C@H](CO)Cc1cc(Cl)sc1Cl 1857783980 ZAMQHIFQIUJAFT-YFKPBYRVSA-N 226.128 1.917 0 50 BDAA COc1cc(Br)cn2ncnc12 1857523489 JMGJQDGDUARDLM-UHFFFAOYSA-N 228.049 1.500 0 50 BDAA CNC1CCN(C(=O)c2ccc(C)s2)CC1 237093227 GHJMDQMJLCGGLD-UHFFFAOYSA-N 238.356 1.881 0 50 BDAA CN(CCc1ncon1)C(=O)C1C[C@@H]2C[C@H]2C1 1875285827 AZODURMKCIVLBU-IUCAKERBSA-N 235.287 1.117 0 50 BDAA NCC(F)(F)C12CC(Br)(C1)C2 1875321009 QQZQCLUXTDZZMB-UHFFFAOYSA-N 226.064 1.898 0 50 BDAA N[C@@H]1CN(C(=O)NCc2ccoc2)CC12CCC2 1775962057 PYGFJTXSUACRAA-LLVKDONJSA-N 249.314 1.302 0 50 BDAA O=S(=O)(c1ccccc1)N1CC(CF)C1 335596027 NLGUGAXSHHBYCW-UHFFFAOYSA-N 229.276 1.277 0 50 BDAA O=C(O)[C@@H]1[C@H]2C[C@]1(c1ccccc1)CO2 2325899189 SDNCXHWVQSCSRW-JFGNBEQYSA-N 204.225 1.428 0 50 BDAA O=c1c2ccccc2nc2n1CCCS2 69155 ZEXFEYMKWROHDN-UHFFFAOYSA-N 218.281 1.892 0 50 BDAA CCCc1nc2sc(C)c(C)c2c(=O)n1N 235447 IQSDUAHINBSIIE-UHFFFAOYSA-N 237.328 1.741 0 50 BDAA C[C@@H](Cc1ccccc1)NC(=O)c1cnc[nH]1 329720 RKKASQGQFQXLFN-JTQLQIEISA-N 229.283 1.771 0 50 BDAA CC1(C)C(=O)C(C)(C)C(=O)C(C)(C)C1=O 397128 DXLKLICKNIROHG-UHFFFAOYSA-N 210.273 1.786 0 50 BDAA Cc1nc(N2C[C@H]3[C@@H](O)C[C@H]3C2)nc(C)c1C 2356136248 MEMQXQVSDUFPPJ-TUAOUCFPSA-N 233.315 1.219 0 50 BDAA Cc1c(CC(=O)O)c(=O)oc2c(C)c(O)ccc12 2483181 MCEZSAXDCRQSJM-UHFFFAOYSA-N 248.234 1.743 0 50 BDAA biogenic CCNC(=O)C(=O)Nc1ccccc1C 2962302 BEXZVNOQYFRYTJ-UHFFFAOYSA-N 206.245 1.070 0 50 BDAA COC(=O)c1nc(Cl)c(Cl)nc1N 2004008 USYMCUGEGUFUBI-UHFFFAOYSA-N 222.031 1.152 0 50 BDAA CSC(=N)N1N=C(c2ccccc2)CC1=O 4578815 ALSCTPUHGIWHDE-UHFFFAOYSA-N 233.296 1.921 0 50 BDAA Cc1ccc(CC(=O)NC2CCN(C)CC2)cc1 6726992 YWQBYLMBCRESQM-UHFFFAOYSA-N 246.354 1.748 0 50 BDAA CC(=O)N[C@H]1C(=O)Nc2c(C)cccc21 8020064 APGANJHZWMQBIY-SNVBAGLBSA-N 204.229 1.124 0 50 BDAA COc1ccccc1NC(=O)CC(=O)O 9304558 AAQSCQXXRMZCDK-UHFFFAOYSA-N 209.201 1.108 0 50 BDAA CCCN(Cc1cccnc1)C(=O)[C@H]1CCNC1 55052549 VUUTWURZQBBSDX-ZDUSSCGKSA-N 247.342 1.430 0 50 BDAA O=c1[nH]c2ccccc2n(C2CC2)c1=O 118323924 ONVGJIKVRHRZHI-UHFFFAOYSA-N 202.213 1.025 0 50 BDAA O=C(O)Cc1cc(O)n(-c2ccccc2)n1 20268205 LCWPVTQTTKVOMV-UHFFFAOYSA-N 218.212 1.205 0 50 BDAA CN(CC1CCCC1)C(=O)CCS(C)(=O)=O 69307734 UULOMVLBZCDJMF-UHFFFAOYSA-N 247.360 1.070 0 50 BDAA CC(=O)N1CCC[C@H](NC(=O)OC(C)(C)C)C1 30823001 KFOQNVCQLLARFM-JTQLQIEISA-N 242.319 1.522 0 50 BDAA O=C(O)c1csc(C[C@H]2CCCNC2)n1 257895118 BIZVDNZQFREHHY-SSDOTTSWSA-N 226.301 1.383 0 50 BDAA C[C@@H]1C[C@H](NC(=O)N2CC(F)C2)CS1 334819154 UYERJJVVTXZMGY-SVRRBLITSA-N 218.297 1.244 0 50 BDAA C[C@H](O)CNc1nccc(CCC(F)(F)F)n1 71682175 CKYSSQWJKSFCGS-ZETCQYMHSA-N 249.236 1.764 0 50 BDAA CCO/C=C/C(=O)Nc1cccc(C(=O)O)c1 39433301 YZMGOVZHTUYCIT-VOTSOKGWSA-N 235.239 1.874 0 50 BDAA C[C@@H](C(=O)O)N(C(=O)C[C@@H]1C=CCC1)C1CC1 262392647 FZYHKWIWCAFDHF-VHSXEESVSA-N 237.299 1.807 0 50 BDAA C[C@@]1(C(=O)N2CCC=C(F)C2)CCOC1 335997943 WOFPCCSSHGYUNK-LLVKDONJSA-N 213.252 1.499 0 50 BDAA O=C1NC2(CCNCC2)Cc2ccccc21 220237993 HEKKWWRRKIPRKD-UHFFFAOYSA-N 216.284 1.095 0 50 BDAA Cc1cc(C)nc(CNC(=O)[C@H]2CC2(C)C)n1 426534060 NIKUDVLNOHGKOP-SNVBAGLBSA-N 233.315 1.756 0 50 BDAA CN(C)C(=O)[C@]1(c2ccccc2)CCNC1 143236881 DQHWKRCVVQRXBP-CYBMUJFWSA-N 218.300 1.006 0 50 BDAA COC(=O)C1(c2ccc(CO)cc2)CC1 250300122 BMBOHPRGNJTTHG-UHFFFAOYSA-N 206.241 1.384 0 50 BDAA COc1ccc2c(C(=O)O)cc(OC)nc2n1 253401827 NNVOEYVTENZLRA-UHFFFAOYSA-N 234.211 1.345 0 50 BDAA COC(=O)C[C@H]1C(=O)[C@H]2C[C@H]1C(C)(C)C2 257356754 KCRDOXXFWIPQSX-DJLDLDEBSA-N 210.273 1.801 0 50 BDAA O=Cc1ccc(N2CC[C@@H]2C(=O)O)s1 725344962 CIXMZVUBXTTWTR-SSDOTTSWSA-N 211.242 1.224 0 50 BDAA NCCc1ccc(Br)nc1 44397766 FYYOUQWQNLWSBC-UHFFFAOYSA-N 201.067 1.345 0 50 BDAA in-vitro CCN(CC)c1ccc(N)cc1C(=O)O 54958165 OFVPBQOQYKZWBO-UHFFFAOYSA-N 208.261 1.813 0 50 BDAA in-vitro Cc1ccc2c(CC(=O)N(C)C)cc(=O)oc2c1 170593519 OWUZMZLUGSIDAB-UHFFFAOYSA-N 245.278 1.732 0 50 BDAA Cc1csc(NC(=O)c2nc(C)n[nH]2)n1 65399263 RZXSHHDZHDWLJX-UHFFFAOYSA-N 223.261 1.130 0 50 BDAA C=CC(=O)NCc1cccc(N2CCCC2=O)c1 791323456 QQMVOVVCDZNDSZ-UHFFFAOYSA-N 244.294 1.616 0 50 BDAA O=C(NC1(CO)CC=CC1)c1ccc(Cl)o1 1857688530 OLBULOOUGLTTAH-UHFFFAOYSA-N 241.674 1.744 0 50 BDAA C[C@@H]1CN(Cc2ccccc2)CC[C@H]1N 206966542 MGTFEKWKCLDVNN-DGCLKSJQSA-N 204.317 1.856 0 50 BDAA in-vitro COC(=O)c1cc(OC)ccc1NC(C)=O 2513847 DHGZRMROVNNSPU-UHFFFAOYSA-N 223.228 1.440 0 50 BDAA CC(C)OC(=O)/C=C\O/C=C/C(=O)OC(C)C 585671935 HQTAFDSKKSIGHJ-CGXWXWIYSA-N 242.271 1.934 0 50 BDAA Cc1nsc(NCCc2ccn(C)n2)n1 230878120 PORBRWGKSUUOKC-UHFFFAOYSA-N 223.305 1.235 0 50 BDAA O=C(Nc1nnc(-c2ccncc2)s1)C1CC1 13331174 SJUJTFFKGBLZFM-UHFFFAOYSA-N 246.295 1.949 0 50 BDAA Cc1ccccc1C[C@@H](CC(=O)O)C(=O)O 5009761 WFWVINOHIVDSEV-JTQLQIEISA-N 222.240 1.713 0 50 BDAA O=c1cc(CO)[nH]cc1OCc1ccccc1 13657679 IWJLZADTSIIYBX-UHFFFAOYSA-N 231.251 1.446 0 50 BDAA C[C@H](Cc1ccc(F)cc1)NN1CCOCC1 19169819 GEDSDBPCQKIMLD-LLVKDONJSA-N 238.306 1.594 0 50 BDAA Nn1cnnc1SCc1ccccc1 179259 DUHRYBQPZFKEGA-UHFFFAOYSA-N 206.274 1.284 0 50 BDAA C[C@H]1CCc2c(sc(N)c2C(N)=O)C1 334758 LSRQCZCDBRHPHQ-YFKPBYRVSA-N 210.302 1.554 0 50 BDAA aggregator,in-vitro O=C(O)[C@H]1CC=CC[C@@H]1C(=O)Nc1ccccn1 398304 NAAOFYSESODFQG-UWVGGRQHSA-N 246.266 1.687 0 50 BDAA CCCNC(=O)[C@H]1CCCC[C@H]1C(=O)O 6043298 DUWRESTURQQSES-DTWKUNHWSA-N 213.277 1.404 0 50 BDAA in-vitro COc1ccc(Br)c(OC)n1 12359434 UUTYQBCAEWGFQL-UHFFFAOYSA-N 218.050 1.861 0 50 BDAA in-vitro COC[C@@H]1CCCN1C(=O)[C@H]1CCC[C@@H](N)C1 237181614 OMYAMYVTGCCUEY-TUAOUCFPSA-N 240.347 1.141 0 50 BDAA O[C@H]1CN(CCC2CCCCCC2)CC[C@H]1O 877749477 MFVKGSNLLPCTKF-KGLIPLIRSA-N 241.375 1.774 0 50 BDAA C=CC(=O)N1C[C@@H](OC)Cc2ccccc21 888098780 OQTKGNVYQRPXEE-NSHDSACASA-N 217.268 1.777 0 50 BDAA COC(=O)c1ccc(C)nc1Br 40448743 UWRNYQBIUUVTGB-UHFFFAOYSA-N 230.061 1.939 0 50 BDAA in-vitro O=S1(=O)CCC[C@@H]1CNC1CC2(CCC2)C1 334554584 LMCXXZPZVJBGDJ-LLVKDONJSA-N 243.372 1.486 0 50 BDAA c1cnn([C@@H]2CCCN([C@H]3CCOC3)C2)c1 336553960 ONIKGHANEVHOAU-NEPJUHHUSA-N 221.304 1.309 0 50 BDAA CCc1[nH]nc(C(=O)NC2CCC2)c1Cl 2325717498 DUKYAIZKDSTQEX-UHFFFAOYSA-N 227.695 1.908 0 50 BDAA Cc1cnsc1CNC1(C(=O)O)CC1 2325789429 PSYDFEQCQGXPPZ-UHFFFAOYSA-N 212.274 1.158 0 50 BDAA OCc1ccc(-c2n[nH]c(-n3ccnc3)n2)cc1 2100544791 JLXCOTHGRGSUGA-UHFFFAOYSA-N 241.254 1.150 0 50 BDAA CN1C=CC=C/C1=C1\N=C(c2ccco2)OC1=O 208103243 CFRHIHBUJYTJGI-PKNBQFBNSA-N 242.234 1.810 0 50 BDAA CC(C)=CC(=O)Nc1ccccc1C(N)=O 145628 QUBSGMHVLICNLQ-UHFFFAOYSA-N 218.256 1.690 0 50 BDAA Cc1cc(=O)oc2cc3c(cc12)OCCO3 294884 STRLWEBIMKGIRV-UHFFFAOYSA-N 218.208 1.873 0 50 BDAA CNC(=S)NN1[C@@H](C)CCC[C@@H]1C 305820 WASVHXYQOMLPKR-YUMQZZPRSA-N 201.339 1.258 0 50 BDAA COc1ccc(C2=NN(C(C)=O)CC2)cc1 4725104 ICBSJEHUKQDJSE-UHFFFAOYSA-N 218.256 1.652 0 50 BDAA OCc1cncc(I)c1 6643300 MAESWHLLEUUMGK-UHFFFAOYSA-N 235.024 1.179 0 50 BDAA O=C1C[C@H](c2c[nH]c3ccccc23)C(=O)N1 100491741 VNQNEQQYAIPCAQ-MRVPVSSYSA-N 214.224 1.298 0 50 BDAA Cc1cc(C(=O)N[C@H](C)C[C@@H](C)O)ccc1O 228838133 YISVLGUILSQXCZ-NXEZZACHSA-N 237.299 1.590 0 50 BDAA O=C(Nc1nccs1)c1ccc[nH]c1=O 8672880 UBNOMSNBXDRBFA-UHFFFAOYSA-N 221.241 1.084 0 50 BDAA Cc1nccc(N2CCC3(CCN(C)CC3)C2)n1 67713008 UHHHSEIZURCAND-UHFFFAOYSA-N 246.358 1.707 0 50 BDAA CCOC(=O)CCCCC(=O)OCC 1666736 VIZORQUEIQEFRT-UHFFFAOYSA-N 202.250 1.673 0 50 BDAA biogenic,in-vitro COC(=O)c1cc(N)c2oc(C)nc2c1 4344122 UAQZTKLRMZVVOS-UHFFFAOYSA-N 206.201 1.505 0 50 BDAA Cc1cccnc1NC(=S)NC1CC1 7368001 IIQSXUBNNTWJKG-UHFFFAOYSA-N 207.302 1.839 0 50 BDAA CN(C(=O)[C@H]1CCC(C)(C)C1)[C@H]1CCNC1=O 334275482 MQWPBBLOOLCMIY-UWVGGRQHSA-N 238.331 1.160 0 50 BDAA CC1(C)C[C@H](NC(=O)[C@H]2CC2(F)F)CCO1 334671314 QSVDDDFKPGMQMH-HTQZYQBOSA-N 233.258 1.715 0 50 BDAA O=Cc1cnc2ccc(Br)nn12 82360197 DVOWBRXCIMGCHJ-UHFFFAOYSA-N 226.033 1.304 0 50 BDAA Cc1cc(N2C[C@@H](C(=O)O)[C@H](C3CC3)C2)ccn1 91625508 RUCJVHJGPNTARN-QWHCGFSZSA-N 246.310 1.937 0 50 BDAA Brc1cnc2nccnc2n1 95616299 MMWCCMIZTSDIKQ-UHFFFAOYSA-N 211.022 1.182 0 50 BDAA Nc1ncc(C(F)(F)F)cc1CC(=O)O 238678507 AOHPRLWZUSNIBW-UHFFFAOYSA-N 220.150 1.310 0 50 BDAA O=Cc1cccnc1-n1cnc(Cl)n1 253408528 KUXLYRPWTLDKPD-UHFFFAOYSA-N 208.608 1.128 0 50 BDAA O[C@@H]1COCCN(Cc2ccc(F)cc2)C1 294720128 FKEZYNDMAWATIC-LBPRGKRZSA-N 225.263 1.019 0 50 BDAA O=C1CC[C@@H](COCc2ccccc2)OC1 113796100 DNQRTSXXDMWFGZ-ZDUSSCGKSA-N 220.268 1.951 0 50 BDAA in-vitro Cc1cc(CN(C)C[C@@H]2CCC(=O)O2)ccn1 823714988 CSBFXZVCAHTYEX-LBPRGKRZSA-N 234.299 1.527 0 50 BDAA C/C=C/CC(=O)N1CCO[C@@H](CCOC)C1 584903853 ZMKVHWVZNJQROW-UFFNRZRYSA-N 227.304 1.217 0 50 BDAA Cc1cnc(CN(C)C[C@@H]2CCCN2C)[nH]1 584885820 LOTZLNLAMJLXFM-NSHDSACASA-N 222.336 1.244 0 50 BDAA Cc1ccc2n[nH]cc2c1[C@@H]1NCC[C@H](C)[C@H]1N 757215162 VCEHOPBFEHPPBR-FZZIBODNSA-N 244.342 1.869 0 50 BDAA C=CC(=O)NCc1c(C(F)(F)F)cnn1C 863971044 CIGBKWVQUVZMBH-UHFFFAOYSA-N 233.193 1.241 0 50 BDAA CC[C@H](Cn1ccnc1)NCc1ccccn1 952985272 ANIMSMKOMNHZJR-GFCCVEGCSA-N 230.315 1.847 0 50 BDAA Nc1nc(NC2CC2)cc(-c2ccncc2)n1 952972909 MGRUNFNJEBSVTC-UHFFFAOYSA-N 227.271 1.695 0 50 BDAA CCNCCNc1ncc(Cl)cn1 168053502 JYTLYOUWQHXNJJ-UHFFFAOYSA-N 200.673 1.151 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@]2(CNC(=O)C2)C1 76914625 UTKCYVWXAPAFRO-LBPRGKRZSA-N 240.303 1.134 0 50 BDAA in-vitro O=C1CCN2CCN(Cc3ccccc3)C[C@H]2C1 96985242 MQQKAICVAFVKDM-CQSZACIVSA-N 244.338 1.536 0 50 BDAA in-vitro COc1ccc2c(c1)OC[C@@H]2CC(=O)O 80166524 UPXQPBXFERQVDB-ZETCQYMHSA-N 208.213 1.646 0 50 BDAA in-vitro CC1(CC(=O)NCc2nnc[nH]2)CCCCC1 270009695 ZUKGGOGMDYMZQA-UHFFFAOYSA-N 236.319 1.781 0 50 BDAA C[C@H](O)[C@H]1CN(Cc2ccccc2)CCO1 165049348 RDPBSGJIEIFTMG-WCQYABFASA-N 221.300 1.268 0 50 BDAA C[C@H]1C[C@H](CN(C)Cc2nc[nH]n2)CCO1 408145064 PKSMCXUEDYQTHS-VHSXEESVSA-N 224.308 1.052 0 50 BDAA c1ccc2ncc(OCC3OCCO3)cc2c1 194716002 ROXMFMAZMBEIQB-UHFFFAOYSA-N 231.251 1.987 0 50 BDAA CCN(CC)CCN1CC[C@@H](C)[C@@H](O)C1 195555852 AOHAWZLYDISOEL-NEPJUHHUSA-N 214.353 1.031 0 50 BDAA C[C@@H]1CN(c2ncnc3[nH]ccc23)CC[C@@H]1N 576570200 JGXBYNMARQTHQW-SCZZXKLOSA-N 231.303 1.131 0 50 BDAA C=CC(=O)N1CCc2cc(C(=O)O)ccc2C1 1615056411 WYUKBOBRZXGBPI-UHFFFAOYSA-N 231.251 1.456 0 50 BDAA O=C(O)CCNCCN1CCc2ccccc21 1776004290 PWRIMMAPKZHLBK-UHFFFAOYSA-N 234.299 1.113 0 50 BDAA CCc1ccccc1NC(=O)/C=C/C(=O)O 115802 HWJURJPNHHFMHJ-BQYQJAHWSA-N 219.240 1.828 0 50 BDAA Cn1nccc1-c1ccc([C@H]2CNC(=O)C2)cc1 1875246444 HJHPBUJJLRSUJZ-GFCCVEGCSA-N 241.294 1.691 0 50 BDAA COc1ccc(C(C)=O)c(OC)c1OC 56494 PKNAATJMQOUREZ-UHFFFAOYSA-N 210.229 1.915 0 50 BDAA in-vitro COc1ccc([C@H](CC(=O)O)C(=O)O)cc1 259635 SPOXAJHVFXSERN-VIFPVBQESA-N 224.212 1.338 0 50 BDAA biogenic,in-vitro O=C(O)[C@H]1CCCN(Cc2ccccn2)C1 1503177 WCGWEYKEDPTXOM-JTQLQIEISA-N 220.272 1.378 0 50 BDAA in-vitro O=C(O)CCCc1nc2ccccc2c(=O)[nH]1 1654191 IWUFDMAFCDCNMQ-UHFFFAOYSA-N 232.239 1.330 0 50 BDAA biogenic,in-vitro CCOC(=O)CC(=O)c1cccc(OC)c1 2575227 FDPPVAYPZOORBP-UHFFFAOYSA-N 222.240 1.831 0 50 BDAA in-vitro O=C(O)CCC[C@H]1C(=O)Nc2ccccc21 3884045 CDVWMZQPMYOBJM-SECBINFHSA-N 219.240 1.977 0 50 BDAA biogenic,in-vitro CC(C)O[C@H]1CCCN(C(=O)C2(C)COC2)C1 650325413 JBUWQIFUUSSBQN-NSHDSACASA-N 241.331 1.439 0 50 BDAA CCN(CC)c1nc(N)cc(Cl)n1 19092279 XZIIFPSPUDAGJM-UHFFFAOYSA-N 200.673 1.558 0 50 BDAA in-vitro CSc1nnc(NC(=O)c2cnco2)s1 1775976869 QSHWHXQEMVTTTG-UHFFFAOYSA-N 242.285 1.500 0 50 BDAA CN(CCCC(=O)c1cccnc1)N=O 5239470 FLAQQSHRLBFIEZ-UHFFFAOYSA-N 207.233 1.658 0 50 BDAA endogenous,world O=C(O)[C@H]1CCCC[C@@H]1c1nc(=S)[nH][nH]1 5816940 DYLXWYPNDHPRPQ-WDSKDSINSA-N 227.289 1.826 0 50 BDAA CCCCOC(=O)C[C@H](O)C(=O)OCCCC 1558184 PDSCSYLDRHAHOX-JTQLQIEISA-N 246.303 1.424 0 50 BDAA endogenous,in-man COC(=O)c1c[nH]c(=O)c2ccccc12 13371625 HLIJPUALSQELGB-UHFFFAOYSA-N 203.197 1.315 0 50 BDAA in-vitro COc1ccccc1-c1nnc(N)s1 194552 FIAPYAFRFHBTLA-UHFFFAOYSA-N 207.258 1.796 0 50 BDAA in-vitro NC(=O)CN[C@@H]1CCCC[C@H]1Cc1ccccc1 119008453 VADYSSCVUIQVPV-UONOGXRCSA-N 246.354 1.863 0 50 BDAA Cc1ccc2[nH]c3c(c2c1)CCN[C@@H]3C(=O)O 4235103 PCJSJSRPCICPIB-LBPRGKRZSA-N 230.267 1.748 0 50 BDAA in-vitro COC(=O)c1cc(C=O)n2ccccc12 1857780542 PJHYFXWYKVJSAY-UHFFFAOYSA-N 203.197 1.538 0 50 BDAA NC(=O)[C@@H]1CCN(c2c(F)cncc2Cl)C1 1875286549 XZACOVTXTFVEMH-ZCFIWIBFSA-N 243.669 1.186 0 50 BDAA CC1(CNc2cnn(-c3ccccc3)n2)COC1 1875283800 BTPZHMMWLZTFEO-UHFFFAOYSA-N 244.298 1.716 0 50 BDAA O=C1CC2=C(O1)c1ccccc1OS2(=O)=O 1875300194 QLGUVZMQDAVIBL-UHFFFAOYSA-N 238.220 1.024 0 50 BDAA C=CC(=O)NC1CC2(C1)CC(F)(F)C2 1776000374 YERLSWFVXOQSPP-UHFFFAOYSA-N 201.216 1.867 0 50 BDAA Cc1n[nH]cc1CNC[C@@H]1CCc2nccn2C1 275544217 MXEBTGKYFIMFND-NSHDSACASA-N 245.330 1.267 0 50 BDAA CN(CC1=CCCOC1)Cc1cc[nH]n1 353527333 COMGXFXBSLVIEQ-UHFFFAOYSA-N 207.277 1.188 0 50 BDAA N[C@H](C(=O)NC[C@@H]1C[C@H]1C1CCC1)C1CCC1 333372418 FVHUQJATJRWJPB-AVGNSLFASA-N 236.359 1.666 0 50 BDAA O=C1NC(=O)NC(c2ccc(Cl)cc2)N1 53746 OQHYGDPMRMKFGX-UHFFFAOYSA-N 225.635 1.361 0 50 BDAA COc1ccc([C@H]2N[C@H](C(=O)O)CS2)cc1 138417 ZQRSXNJVEHLFCE-UWVGGRQHSA-N 239.296 1.483 0 50 BDAA CCCOc1nc(Cl)nc(Cl)n1 2012877 SVHHRUHQFRFOIQ-UHFFFAOYSA-N 208.048 1.967 0 50 BDAA O=C1CSC(=O)N1Cc1ccccc1 4037011 JIMXJAFZPUUCAD-UHFFFAOYSA-N 207.254 1.882 0 50 BDAA O=CN(CC(=O)O)c1ccccc1Cl 6227100 ITOCBUJLLCSJQS-UHFFFAOYSA-N 213.620 1.387 0 50 BDAA Cn1cc([C@@H]2CCCN2C(=O)C(F)F)cn1 225626140 MXZXDHUECWPZOH-QMMMGPOBSA-N 229.230 1.349 0 50 BDAA COC(=O)[C@@H]1CC=C[C@@H](C)[C@@]1(C)C(=O)O 101037204 MHHVBCDDBZTFFN-VHSKPIJISA-N 212.245 1.463 0 50 BDAA C=CC(=O)N1CCC[C@H](c2ccncc2)C1 140015434 WUNRVUUAVQWCCP-LBPRGKRZSA-N 216.284 1.974 0 50 BDAA CC(C)(C)OC(=O)N1[C@H]2CC[C@H](C2)[C@@H]1C(=O)O 34448843 IFAMSTPTNRJBRG-HRDYMLBCSA-N 241.287 1.859 0 50 BDAA CCOC(=O)c1cnn(-c2cccnc2)c1 38313184 HTSHJGDGVAEYCN-UHFFFAOYSA-N 217.228 1.444 0 50 BDAA O[C@@]12CCCN[C@H]1c1ccccc1CC2 71773146 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CCCO[C@H]1CCCN(Cc2nc(C)no2)C1 76409502 WQGHBDZAKUYQFU-NSHDSACASA-N 239.319 1.769 0 50 BDAA C[C@]1(C(N)=O)CCCCN1Cc1ccccc1 185906591 FIOVRGIZXBNOLQ-CQSZACIVSA-N 232.327 1.917 0 50 BDAA CCN1CC[C@H](N[C@@H]2CCSC2)C[C@H]1C 309040255 KSPRLIGDOJXHNA-GRYCIOLGSA-N 228.405 1.954 0 50 BDAA CC[C@H](OC)C(=O)NC1(CO)CCCCCC1 584893029 IVWLRZVPPLHMPD-NSHDSACASA-N 243.347 1.613 0 50 BDAA CON(C)C(=O)c1ncccc1Cl 143312760 HKLLXIIVRSGWFO-UHFFFAOYSA-N 200.625 1.368 0 50 BDAA COC(=O)c1cccc(N2CCCC2=O)c1 27620 JTVFAEPZESYNNJ-UHFFFAOYSA-N 219.240 1.600 0 50 BDAA Cc1ccc(-n2c(N)n[nH]c2=S)cc1 87116 ULVKRZRBEMODHS-UHFFFAOYSA-N 206.274 1.821 0 50 BDAA COc1cc(OC)nc(NC(=O)C(C)C)n1 118092 LZMKHYTXNNGEJH-UHFFFAOYSA-N 225.248 1.088 0 50 BDAA COc1ccc2[nH]cc(CCNC=O)c2c1 2026687 BITNNVPWWORZHM-UHFFFAOYSA-N 218.256 1.465 0 50 BDAA biogenic CCOC(=O)CC(=O)Cc1ccc(F)cc1 2518206 QCQKQRINQDBSEZ-UHFFFAOYSA-N 224.231 1.891 0 50 BDAA CC[C@@H](C(=O)O)N1CCS[C@H](CC)C1 133103803 KGVZXFTYNAAENY-BDAKNGLRSA-N 217.334 1.677 0 50 BDAA COc1cc(CN2CCSCC2)ccc1O 4978036 JVHAWFQJHJTBNI-UHFFFAOYSA-N 239.340 1.950 0 50 BDAA OC[C@@H](O)COc1ccc(Br)cc1 6093119 FZGZDDRZAZBANV-MRVPVSSYSA-N 247.088 1.181 0 50 BDAA COC(=O)C[C@H]1C(=O)[C@H]2C=C[C@H]1C21CC1 101093328 OBTQUTNGOFUDOM-IWSPIJDZSA-N 206.241 1.331 0 50 BDAA CCOC(=O)/C=C1\CC(=O)Nc2ccccc2N1 100926643 YABFPSUNEFCBEG-CMDGGOBGSA-N 246.266 1.888 0 50 BDAA CC1(C)Nc2ccccc2N(CCCO)C1=O 57929390 QHZQINWCDWDTDM-UHFFFAOYSA-N 234.299 1.606 0 50 BDAA CCNS(=O)(=O)c1ccc(OC(C)C)cc1 179809948 LNDOPIKRPNVPDY-UHFFFAOYSA-N 243.328 1.772 0 50 BDAA C[C@@H](NC(=O)Cn1ccc2ccccc21)C(=O)O 71384811 VCIJMXANKNMVSH-SECBINFHSA-N 246.266 1.231 0 50 BDAA NNC(=S)Nc1cccc(OC(F)F)c1 67800165 BIDQCQRPBNENEO-UHFFFAOYSA-N 233.243 1.448 0 50 BDAA CCN1CCC(NCCN2CCCCC2)CC1 22455832 PZTPBSWUJWCZGU-UHFFFAOYSA-N 239.407 1.546 0 50 BDAA CC(=O)c1ccc(=O)n(CC[C@@H]2CCCO2)n1 331342142 NYSUSXQBIDYJDD-JTQLQIEISA-N 236.271 1.015 0 50 BDAA COC(=O)c1ccc(Cl)nc1OC 39018450 KUJLWEWWBOZDRR-UHFFFAOYSA-N 201.609 1.530 0 50 BDAA in-vitro Cc1c(Cl)cc(-n2cnnn2)c(O)c1Cl 4783493 NLRXUONJBFNPDN-UHFFFAOYSA-N 245.069 1.983 0 50 BDAA Cc1ncn(Cc2noc(C(C)C)n2)c(=O)c1C 188207199 UAJGGKUYJNUDTJ-UHFFFAOYSA-N 248.286 1.415 0 50 BDAA COC(=O)c1nc(N)sc1[C@H]1CCOC1 234595522 ZNQSJEUIZCSWAC-YFKPBYRVSA-N 228.273 1.016 0 50 BDAA O=Cc1ccc(Br)nc1F 71256135 GBONPTFJICEPBX-UHFFFAOYSA-N 203.998 1.796 0 50 BDAA CC(C)(C)OC(=O)N[C@@H]1CCNCC[C@H]1F 219626494 KMTQQQXYBFJDEP-RKDXNWHRSA-N 232.299 1.601 0 50 BDAA NC[C@@H]1CCCC[C@@H]1N[C@H]1CCC[C@@H](CO)C1 261564137 XNCGGGYEBSGQIF-RFGFWPKPSA-N 240.391 1.645 0 50 BDAA COC(=O)c1nccnc1Br 39286924 CMITUAXQMWSHLL-UHFFFAOYSA-N 217.022 1.026 0 50 BDAA in-vitro Cn1c(CN)nnc1SCC1CCCCC1 70944359 VCXIOEQINOIJDT-UHFFFAOYSA-N 240.376 1.946 0 50 BDAA CC(C)(C)OC(=O)N1CCC([S@@](=O)O)CC1 223458033 NCMYFUBDZACXAW-UHFFFAOYSA-N 249.332 1.608 0 50 BDAA CS(=O)(=O)Nc1ccc(C=O)c(Cl)c1 225283824 MQTMJDLTNQOQON-UHFFFAOYSA-N 233.676 1.524 0 50 BDAA O=C1CCCCN1c1ccc2c(c1)OCO2 40545787 DITDROVXJYUZCB-UHFFFAOYSA-N 219.240 1.932 0 50 BDAA N=c1sccn1C[C@@H](O)c1cccs1 196582540 UQSLEILJOSBZCR-SSDOTTSWSA-N 226.326 1.824 0 50 BDAA c1cc(-c2cnc3nncn3c2)n2nccc2c1 426503600 SVMGCOGJKHEWBO-UHFFFAOYSA-N 236.238 1.439 0 50 BDAA COc1cc(C)ncc1CN1CCCC1 2325779242 RISRDMCLTWSQAL-UHFFFAOYSA-N 206.289 1.994 0 50 BDAA O=c1cnc(Br)cn1C1CCC1 255188518 KINDVZRUSSGVLO-UHFFFAOYSA-N 229.077 1.731 0 50 BDAA CC[C@H](C)[C@@H](N)C(=O)N(C)CCC1CC1 182676757 GSMCCVIZSQYQCV-GXSJLCMTSA-N 212.337 1.618 0 50 BDAA CC[C@@H]1C(=O)Nc2ccc(OC)cc2C(=O)N1C 534642366 PJXCQRDFPNXOLJ-LLVKDONJSA-N 248.282 1.498 0 50 BDAA O=Cc1cccc(-c2cnc(C(=O)O)nc2)c1 675070211 ROQNUQAFGCJXIO-UHFFFAOYSA-N 228.207 1.654 0 50 BDAA O=C(O)c1cnc(-c2cncc(F)c2)nc1 685949140 LELHSYLIHKQTII-UHFFFAOYSA-N 219.175 1.376 0 50 BDAA O=S(=O)(c1cccc(Cl)c1)N1CC1 757186042 FPZWWJCHOOCPQG-UHFFFAOYSA-N 217.677 1.344 0 50 BDAA CNCCNC(=O)c1c(C)c(C)cc(C)c1C 55182513 AXSJLKJALUQHBL-UHFFFAOYSA-N 234.343 1.869 0 50 BDAA CCN1CCN(C2CSCCSC2)CC1 952868499 QQIFWPJPGLUFSR-UHFFFAOYSA-N 246.445 1.473 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@@]2(CC[C@@H]2N)C1 91304820 ARDLFRHCGVVGHP-CABZTGNLSA-N 226.320 1.735 0 50 BDAA in-vitro CC(=O)c1nc(CCN(C)C(C)=O)sc1C 408524600 WDHWHXGTKBIPMY-UHFFFAOYSA-N 240.328 1.675 0 50 BDAA C[C@H](NC[C@@]1(C)CCCS1)c1ncn(C)n1 391950531 SSLYSUPZPNCOQT-GXSJLCMTSA-N 240.376 1.751 0 50 BDAA CNC(=O)c1ccccc1OCC[C@H]1CCCO1 189241270 UDHZVYOCUOXYCK-LLVKDONJSA-N 249.310 1.994 0 50 BDAA CCOC(=O)c1cnc2c(C=O)c[nH]c2c1 584883084 RHUXYEOATGCHDV-UHFFFAOYSA-N 218.212 1.552 0 50 BDAA CN1CCC(C)(CNCc2ccncc2N)CC1 585118579 UTHNNCGOGGDWRG-UHFFFAOYSA-N 248.374 1.485 0 50 BDAA CC[C@]12C[C@@H]1CN(c1nc(N)nc3[nH]cnc13)C2 1800414390 QNOIMMUILXOMNV-JMCQJSRRSA-N 244.302 1.171 0 50 BDAA Cc1ncnc(C)c1C(=O)Nc1cnn(C)c1C 1191306400 NZLPZQINQSRUTC-UHFFFAOYSA-N 245.286 1.388 0 50 BDAA C[C@H](N)C1CCN(C(=O)c2cccnc2)CC1 110647465 FWPJQZSWAIUPTH-JTQLQIEISA-N 233.315 1.281 0 50 BDAA COC(=O)[C@H]1CC[C@H](CBr)C1 116795809 RJCDRLMUQNCVTP-BQBZGAKWSA-N 221.094 1.971 0 50 BDAA CNC(=O)c1c(N)sc2c1CC[C@@H](C)C2 19093760 QSNVWRLYRPWEJF-ZCFIWIBFSA-N 224.329 1.815 0 50 BDAA in-vitro CS(=O)(=O)c1ccc(N2CCCC2)cc1N 15443107 BVGVUUQERVBVGR-UHFFFAOYSA-N 240.328 1.273 0 50 BDAA Cc1ccc(CS(=O)(=O)N(C)C)cc1 16577364 IZVGTWRDBQKXEE-UHFFFAOYSA-N 213.302 1.386 0 50 BDAA Cc1ccc(CNCCNC[C@@H](C)O)cc1 19370648 HIWVTHJOUYZDGL-GFCCVEGCSA-N 222.332 1.055 0 50 BDAA CN(C)C1CCN(c2cc(F)ccn2)CC1 169725413 BXNLUNXLTQTNPT-UHFFFAOYSA-N 223.295 1.751 0 50 BDAA COC(=O)CNC1=NC(C)(C)Cc2ccccc21 4185929 LDFBDHKDBAHUPC-UHFFFAOYSA-N 246.310 1.531 0 50 BDAA COc1ccc(NC(=O)N[C@H]2CCOC2)cn1 159339574 MIRMOYSWWZUUQP-VIFPVBQESA-N 237.259 1.001 0 50 BDAA CC(C)(C)OC(=O)N1CCC[C@@H](O)[C@H](F)C1 110915919 MDMNNQSCESTAJX-RKDXNWHRSA-N 233.283 1.716 0 50 BDAA in-vitro COC(=O)[C@@H](CN)Cc1ccc(F)cc1 20579442 JEOWTUWCYJLKCG-SECBINFHSA-N 211.236 1.116 0 50 BDAA in-vitro C=CC(=O)N1CCC[C@H](C[C@H]2CCOC2)C1 952884509 HQHDVXVYBREPJV-VXGBXAGGSA-N 223.316 1.838 0 50 BDAA C[C@@H]1[C@@H](NC(=O)Cn2cccn2)CCC[C@H]1C 249240379 PHTWJHJVPCVLEL-WOPDTQHZSA-N 235.331 1.824 0 50 BDAA C=CC(=O)Nc1cc2c(cn1)OCCC2 888098244 IHFNMRYLWABMBV-UHFFFAOYSA-N 204.229 1.531 0 50 BDAA Oc1cc(C2CCN(c3ncccn3)CC2)on1 1775991599 HQWROBIJUJHTTG-UHFFFAOYSA-N 246.270 1.554 0 50 BDAA CC[C@]1(O)CCCN(c2cccc3nncn23)C1 894937477 ONKVFQDGGRAUAJ-ZDUSSCGKSA-N 246.314 1.471 0 50 BDAA N=c1ccnc(-c2cccc(CC(=O)O)c2)[nH]1 2100534556 NLPYGZFGZHDOKJ-UHFFFAOYSA-N 229.239 1.183 0 50 BDAA COc1ccc(CNC(=O)C(C)C)cc1 405586 LZHOQSWKKNALGP-UHFFFAOYSA-N 207.273 1.967 0 50 BDAA O=C1NC[C@H](COc2ccc(Cl)cc2)O1 3323252 IKRAQGBWVLSVKL-SECBINFHSA-N 227.647 1.827 0 50 BDAA CC(C)N1C[C@H](C(=O)NC2CCCC2)CC1=O 4511295 RXNILAUHROPTAS-SNVBAGLBSA-N 238.331 1.302 0 50 BDAA O=C(O)/C=C/C(=O)NC1CCCCCC1 4661268 JARATTBMUWNTGY-BQYQJAHWSA-N 211.261 1.466 0 50 BDAA Cc1ccc(C2=NN=C(N)SC2)cc1 4691499 UNRIOSZJTUNHIA-UHFFFAOYSA-N 205.286 1.761 0 50 BDAA COc1ccc(C=O)cc1CSc1ncn[nH]1 6646949 SZVHCLQMQLAUKV-UHFFFAOYSA-N 249.295 1.918 0 50 BDAA COc1ccc(CNC(=O)C2CC2)cc1 475080 DPCGVINCBVNBAC-UHFFFAOYSA-N 205.257 1.721 0 50 BDAA CCNC(=O)c1ccccc1NC(=O)CC 8723228 WPBHMJKDHPNDDD-UHFFFAOYSA-N 220.272 1.785 0 50 BDAA CCOC(=O)C(=O)CC(=O)c1ccc(F)cc1 100025948 LVLZSYCLOPEBSR-UHFFFAOYSA-N 238.214 1.531 0 50 BDAA CC(=O)Nc1cccc(C(=O)NC2CC2)c1 9388388 BYIIPDXFASCBFL-UHFFFAOYSA-N 218.256 1.537 0 50 BDAA CNC(=O)C(C)(C)CN[C@H](C)C1(C)CC1 134886998 LPYVYOFNRFLOEF-SECBINFHSA-N 212.337 1.537 0 50 BDAA c1cncc(-c2nc(-c3cnccn3)n[nH]2)c1 26507851 ZSGOAOORBZJWLL-UHFFFAOYSA-N 224.227 1.324 0 50 BDAA COc1ccc(-c2ccncc2)cc1C(N)=O 28703791 QEYUQXQAUUYZDC-UHFFFAOYSA-N 228.251 1.856 0 50 BDAA c1ccc(-c2nnc(-c3ccccn3)nn2)nc1 198788 JFBIRMIEJBPDTQ-UHFFFAOYSA-N 236.238 1.391 0 50 BDAA in-vitro Cn1cc(-c2ccc(O)cc2)ccc1=O 33414767 LERPMWZXNWLARZ-UHFFFAOYSA-N 201.225 1.758 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2CC[C@H]1CC2=O 101328776 AUKQEIHIPOHGHN-BDAKNGLRSA-N 225.288 1.975 0 50 BDAA in-vitro COC(=O)C1CN(C(=O)OCc2ccccc2)C1 39952165 VMBHUIMZBSWWCN-UHFFFAOYSA-N 249.266 1.428 0 50 BDAA in-vitro C[C@H]1[C@H](C)CCN1C(=O)[C@@H](N)c1ccccc1 299748033 FXJSYDRITUJHMZ-MDZLAQPJSA-N 232.327 1.943 0 50 BDAA Cc1ccc(C2CCN(C(N)=O)CC2)cn1 335723020 NVUCTCKBWSAKNY-UHFFFAOYSA-N 219.288 1.648 0 50 BDAA O=C(NCC(F)F)c1ccc2cc[nH]c2n1 335869342 AZHMESPTVRMZTA-UHFFFAOYSA-N 225.198 1.558 0 50 BDAA COC[C@@H](C)C(=O)N1CC(Cc2ccccc2)C1 378489891 CVSBLMRKWKMEHH-GFCCVEGCSA-N 247.338 1.970 0 50 BDAA C[C@@H]1C[C@H](N)CCN1Cc1ccccc1 49708366 ZXRSAZKEWVLRNS-DGCLKSJQSA-N 204.317 1.998 0 50 BDAA in-vitro CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)S 220133782 GCRSLQLXQJMUGN-SSDOTTSWSA-N 233.333 1.992 0 50 BDAA Cc1ccc2oc(N[C@@H]3COC[C@H]3O)nc2c1 295483851 ABGQOPCLFPIMSG-NXEZZACHSA-N 234.255 1.308 0 50 BDAA CCn1c(=N)n(CC(C)=O)c2ccccc21 367828548 IHRHPTWCZICKSW-UHFFFAOYSA-N 217.272 1.531 0 50 BDAA C[C@H]1C[C@H](N(C)C(=O)CC(C)(C)N)CCN1C 237582858 UUWIBNAAKXLHST-WDEREUQCSA-N 241.379 1.055 0 50 BDAA c1csc(-c2cnnn2[C@@H]2CCCNCC2)n1 725266191 VGUMYWRGCBYBRK-SECBINFHSA-N 249.343 1.716 0 50 BDAA Cc1ccc(OC2CN(C[C@H](O)C3CC3)C2)cc1 670452432 AGGWQVITDIMILH-HNNXBMFYSA-N 247.338 1.829 0 50 BDAA COc1cnc(Br)c(OC)n1 201461651 ZIBNQTXTIAAUAQ-UHFFFAOYSA-N 219.038 1.256 0 50 BDAA CC[C@H]1CCN(c2nc(C(=O)O)co2)C1 166276461 ZFKFBOMSZHEQPB-ZETCQYMHSA-N 210.233 1.609 0 50 BDAA CC(=O)N1CCN(c2ccc(O)c(F)c2)CC1 87493611 SNJDXIHKIPVQRU-UHFFFAOYSA-N 238.262 1.200 0 50 BDAA in-vitro COc1ccc(C(=O)Nc2cnns2)cc1 170605795 IEQLAJPXSKZIRW-UHFFFAOYSA-N 235.268 1.799 0 50 BDAA C=CC(=O)N[C@@H]1C[C@@H](OCC)C12CCC2 791373561 QHKJJWSYTQWUKM-NXEZZACHSA-N 209.289 1.636 0 50 BDAA CC[C@@H]1C=CCN1C(=O)c1cc(=O)c(OC)c[nH]1 1506399659 PIKJVSGXJLLMKR-SECBINFHSA-N 248.282 1.174 0 50 BDAA Cc1c(Br)cnc(N)c1C(=O)O 2585536 GZRCYDGRSVFTHH-UHFFFAOYSA-N 231.049 1.433 0 50 BDAA in-vitro COc1ccc(CN)cc1Br 2524600 PZYWNKFZCOGPJX-UHFFFAOYSA-N 216.078 1.916 0 50 BDAA in-vitro Oc1ccnc2c1ccc1nsnc12 13563263 PKVICFCFGLUFQC-UHFFFAOYSA-N 203.226 1.945 0 50 BDAA CC1(C)C[C@H](NCc2ccc(C(N)=O)cc2)CO1 396534148 LTYVQCAKNGNYKC-LBPRGKRZSA-N 248.326 1.443 0 50 BDAA C=CC(=O)N1CCC[C@@H]([C@@H](O)C(F)(F)F)C1 1776003383 MIGJSKUAKKVIRM-VXNVDRBHSA-N 237.221 1.334 0 50 BDAA COC(=O)c1ccc2c(c1)nc(C)n2C 40566715 JUEIIGFUWKREDV-UHFFFAOYSA-N 204.229 1.668 0 50 BDAA in-vitro CCn1cncc1CN(C)CCCn1cccn1 252500127 SNLMTKFBWYDWKC-UHFFFAOYSA-N 247.346 1.622 0 50 BDAA O=S(=O)(Oc1ccccc1)c1cccnc1 2023661 LHODZSDXKBVWHX-UHFFFAOYSA-N 235.264 1.849 0 50 BDAA C[C@H](Nc1cc(=O)n(C)c(=O)[nH]1)c1ccccc1 267683 URWIDELBYUBXFQ-VIFPVBQESA-N 245.282 1.247 0 50 BDAA CC[C@@H]1CC[C@H](N[C@H]2CCCNC2=O)C1 245225266 RAFJKSXQFOUAIH-VWYCJHECSA-N 210.321 1.433 0 50 BDAA NS(=O)(=O)c1cc(Cl)ccc1F 1081546 DBJNLJWQSQOBJM-UHFFFAOYSA-N 209.629 1.127 0 50 BDAA in-vitro COc1ccc(I)cc1N 2384168 KCAGMESWEMVFON-UHFFFAOYSA-N 249.051 1.882 0 50 BDAA Cc1ccc(CSc2nnc(O)[nH]c2=O)cc1 2474330 NRCHZGNGUXNKCM-UHFFFAOYSA-N 249.295 1.471 0 50 BDAA C[C@@H]1C(=O)N(C2CC2)Cc2nnc(C3CCC3)n21 2356159452 AWUIYAYNIYHAQA-MRVPVSSYSA-N 246.314 1.611 0 50 BDAA O=C(Nc1ccc2nsnc2c1)NC1CC1 6527261 HLOKHUSXPNDQKW-UHFFFAOYSA-N 234.284 1.975 0 50 BDAA O=C(O)[C@@H]1CCCCN1Cc1ccccn1 8699121 IAFCDOYHRSJFAY-NSHDSACASA-N 220.272 1.521 0 50 BDAA Cc1n[nH]c(C)c1CNCc1c(C)nn(C)c1C 111363434 ZSSUJOVZGLXAQW-UHFFFAOYSA-N 247.346 1.667 0 50 BDAA O=C([C@@H]1[C@H]2CCCC[C@H]21)N1CCC[C@H](CO)C1 246960556 XLKSHBUSHLMQCZ-WUHRBBMRSA-N 237.343 1.654 0 50 BDAA CC1=NN(C)C(=O)[C@H]1C(=O)c1ccc(C)cc1 100733918 QRYRQSXOTQQNTN-LLVKDONJSA-N 230.267 1.642 0 50 BDAA CCCc1nc(Cn2ccsc2=O)no1 134999260 BDVZVPSKNXMGNP-UHFFFAOYSA-N 225.273 1.294 0 50 BDAA COc1ccc(C)nc1NC(=O)NCC1CC1 127731621 KPDQEAVZIVIOFV-UHFFFAOYSA-N 235.287 1.930 0 50 BDAA Cc1cc(CO)cc(CO)c1Br 1396350 BFOKNXFEFMZIHW-UHFFFAOYSA-N 231.089 1.742 0 50 BDAA O=C1CCN(C(=S)Nc2ccccc2)N1 1395501 SCAGEBPBUVUMSI-UHFFFAOYSA-N 221.285 1.120 0 50 BDAA CC(C)(C)OC(=O)N1CC([C@H](F)C(=O)O)C1 129962748 JHUOTBNUINIFDO-ZETCQYMHSA-N 233.239 1.276 0 50 BDAA CCN(CC)CP12(OCCO1)OCCO2 71789903 ZHVROAJAQSOFQI-UHFFFAOYSA-N 237.236 1.593 0 50 BDAA O=C(Nc1ccc(F)cc1)c1ncccn1 72446664 URRBVGGPLUHRFG-UHFFFAOYSA-N 217.203 1.868 0 50 BDAA COc1ccc(C[C@H]2CCCN2CC(=O)O)cc1 363233827 CNDKHYNBCHIXQO-GFCCVEGCSA-N 249.310 1.787 0 50 BDAA COC(=O)C[C@H](N)c1ccc(Cl)s1 36906848 YKYWSBSBRGBNAJ-YFKPBYRVSA-N 219.693 1.964 0 50 BDAA O=C(N[C@H]1CC12CC2)[C@@H]1CC12CCNCC2 335029822 OIFLJVKIYQJUTH-UWVGGRQHSA-N 220.316 1.045 0 50 BDAA CC(C)OCC(=O)Nc1nccs1 40177114 OXUPIIKTEQGBMY-UHFFFAOYSA-N 200.263 1.507 0 50 BDAA C/C=C1\CN(Cc2ccc(OC)cc2)C1=O 43763563 GOUKUVRIPQHLKB-QDEBKDIKSA-N 217.268 1.984 0 50 BDAA Cc1ccc(C)c(-c2nc(C(=O)N(C)C)n[nH]2)c1 426622942 MMKOVYUDGTUULA-UHFFFAOYSA-N 244.298 1.790 0 50 BDAA CC(C)(C)N1CCc2nc(N)sc2C1 220753898 UCNDAQMYLWRQCM-UHFFFAOYSA-N 211.334 1.882 0 50 BDAA N[C@@H]1CC[C@H]2CN(C(=O)CC(F)(F)F)C[C@@H]12 185083134 LHJWXPGDHRRWHU-XLPZGREQSA-N 236.237 1.135 0 50 BDAA CCCC(=O)NC(=N)NC(=O)c1ccccc1 675073149 SFRHFOPMFVFWRI-UHFFFAOYSA-N 233.271 1.267 0 50 BDAA NCCc1ncccc1Br 44399142 PKXAFLKMOOGPKP-UHFFFAOYSA-N 201.067 1.345 0 50 BDAA in-vitro O=c1[nH]c(Cl)nn1Cc1ccccc1 49584924 UQCQVOVQFREQBC-UHFFFAOYSA-N 209.636 1.273 0 50 BDAA in-vitro COCC(C)(C)C(=O)NCc1cncc(F)c1 1455632202 GQUGQQFMKMTQLW-UHFFFAOYSA-N 240.278 1.510 0 50 BDAA COC(=O)c1ccc2c(c1)nnn2C(C)(C)C 95496039 BGFNUHCYHZDKKU-UHFFFAOYSA-N 233.271 1.973 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CC[C@](C)(CO)C1 95630129 OMMHAHKCMUUEOY-NSHDSACASA-N 215.293 1.626 0 50 BDAA in-vitro CC(C)[C@@H](C)N(C)C(=O)C1(S(C)(=O)=O)CC1 408278680 XPKFNMYOJKCTRR-SECBINFHSA-N 247.360 1.067 0 50 BDAA CC1(S(=O)(=O)NC(=O)c2ccccc2)CC1 408347040 WREVAZRNPSXUPW-UHFFFAOYSA-N 239.296 1.299 0 50 BDAA C[C@@H]1CCN(CC(=O)O)[C@H]2CCCC[C@@H]21 169988038 RMJCYTRHIVJWJV-MXWKQRLJSA-N 211.305 1.972 0 50 BDAA CSCC[C@H](C)N(C)C[C@H](O)CSC 170601161 SUZYDANAZUAQSX-UWVGGRQHSA-N 237.434 1.784 0 50 BDAA CCC[C@]1(C)C(=O)NCCN1Cc1ccon1 187316685 HGMRFBHFADTWQH-GFCCVEGCSA-N 237.303 1.165 0 50 BDAA C[C@@H](ONC(=O)OC1CCCC1)C(=O)O 709003114 MIJBSOLAEONIDC-ZCFIWIBFSA-N 217.221 1.060 0 50 BDAA CCN1C[C@@H](CNC(=O)[C@H]2CC2(C)C)CC1=O 652835191 YRILBXLYXSCFBQ-NXEZZACHSA-N 238.331 1.017 0 50 BDAA CCN(CCC(=O)O)C(=O)c1cscc1C 86815041 JIUPQCLVDDBLDU-UHFFFAOYSA-N 241.312 1.993 0 50 BDAA CN1CCC[C@H]1CCn1ccnc1-c1ncc[nH]1 1875249361 XOCQQGQWUKEPNQ-NSHDSACASA-N 245.330 1.758 0 50 BDAA CN[C@H](C)c1ccc(-n2cncn2)cc1 4206255 LKZAEAUQHSOIAY-SECBINFHSA-N 202.261 1.548 0 50 BDAA in-vitro Cc1cccc(N2CCC[C@H]2C(=O)NC2CC2)n1 134893696 RIXUJTVUYXDVJY-LBPRGKRZSA-N 245.326 1.637 0 50 BDAA O=C(O)[C@@H](Cc1cnc[nH]1)n1cccc1 19255983 XTGWWGRMXKSWQM-SECBINFHSA-N 205.217 1.080 0 50 BDAA in-vitro CCOC(=O)c1nc(-c2ccccc2)[nH]c1O 260185021 QYKIKDXLLIYGLW-UHFFFAOYSA-N 232.239 1.959 0 50 BDAA O=S(=O)(c1ccccc1)C(F)(F)F 32224631 UPGBQYFXKAKWQC-UHFFFAOYSA-N 210.176 1.980 0 50 BDAA in-vitro Nc1ccc2nc(N3CC[C@@H](CO)C3)sc2c1 161512998 JJSMONMPPDLQRV-MRVPVSSYSA-N 249.339 1.697 0 50 BDAA CCO[C@@H](C)c1nnc2n1CCSCC2 1772812345 GCVVMUAEDTXGGA-QMMMGPOBSA-N 227.333 1.665 0 50 BDAA N[C@@H](C(=O)O)c1cccc(OC(F)(F)F)c1 14611430 JSRHISPHWIGFLQ-SSDOTTSWSA-N 235.161 1.670 0 50 BDAA CN1CCN(C(=S)c2ccc(O)cc2)CC1 19842571 ZIZBUFBFBNJQHE-UHFFFAOYSA-N 236.340 1.315 0 50 BDAA O=C(O)/C=C/c1ccc2c(c1)OCCCO2 6509612 LNFHNURJFPZCIX-HWKANZROSA-N 220.224 1.946 0 50 BDAA CCOC(=O)CC(=O)OCc1ccccc1 2534766 CGNOCUSLPSCMLL-UHFFFAOYSA-N 222.240 1.683 0 50 BDAA O=P(O)(O)c1ccc(Br)cc1 1591863 XDGIQCFWQNHSMV-UHFFFAOYSA-N 236.989 1.252 0 50 BDAA in-vitro COCCC1(CNn2cnnc2)CCCCC1 952993591 ZQIOYKAAYPFVNE-UHFFFAOYSA-N 238.335 1.809 0 50 BDAA CCCONC(=O)[C@@H]1c2c[nH]nc2CC[C@@H]1C 880419795 QHXHFNFNBFXNAD-KWQFWETISA-N 237.303 1.533 0 50 BDAA Cc1cn(C)nc1CNc1cnccn1 723519569 LYBHJBZCNDLUTR-UHFFFAOYSA-N 203.249 1.131 0 50 BDAA Cc1cc(C)nc(Cn2ccnc2C[C@@H](C)O)c1 2325879661 COQKCDPRNXGYPJ-GFCCVEGCSA-N 245.326 1.867 0 50 BDAA O=C(O)CCSC(=S)N1CCCC1 187671 URZBSRHINJVZFL-UHFFFAOYSA-N 219.331 1.575 0 50 BDAA C[C@H](OCc1ccccc1)[C@H](N)C(=O)O 402723 ONOURAAVVKGJNM-WPRPVWTQSA-N 209.245 1.004 0 50 BDAA O=C1NC(=S)N/C1=C/c1ccccc1 1266892 YXMBDTHHYFCMKP-SOFGYWHQSA-N 204.254 1.032 0 50 BDAA COc1cc2c(cc1-c1cnn(C)c1)OCO2 2356156470 CZPJAEAZSAJDJM-UHFFFAOYSA-N 232.239 1.824 0 50 BDAA Cc1nn([C@@H](C)C(=O)O)cc1Br 2732095 QLKVMBIXWIDBLA-YFKPBYRVSA-N 233.065 1.600 0 50 BDAA O=C(O)c1cnc(N2CCCCC2)nc1 4487045 AZRMCOFZXOSTSH-UHFFFAOYSA-N 207.233 1.165 0 50 BDAA Cc1cc(N2CCOCC2)nc(Cl)n1 4498422 JKILHXUIAXOMDO-UHFFFAOYSA-N 213.668 1.275 0 50 BDAA Cc1nc(NC#N)[nH]c(=O)c1Cc1ccccc1 6645816 FDHPCVDDKZZLBK-UHFFFAOYSA-N 240.266 1.562 0 50 BDAA CCC1(CNS(=O)(=O)c2ccccn2)CC1 133359116 BUSQQIIWCWWMMG-UHFFFAOYSA-N 240.328 1.550 0 50 BDAA C[C@@H](NCc1ccn(C)n1)c1cccc(O)c1 112838058 XOFKUJNSPJUVHQ-SNVBAGLBSA-N 231.299 1.977 0 50 BDAA O=C(O)[C@H]1CN(Cc2ccccc2)CCC1=O 100236175 VCQNFTHBRZIIOF-NSHDSACASA-N 233.267 1.162 0 50 BDAA COC(=O)c1ccnc(OC)c1C(F)(F)F 309430431 FJQRWHOVWJVLMR-UHFFFAOYSA-N 235.161 1.896 0 50 BDAA C[C@H]1CO[C@H](CO)CN1CCCCCF 252508303 XJOMIMJGSGCNHN-QWRGUYRKSA-N 219.300 1.208 0 50 BDAA CCOc1ccccc1NC(=O)/C=C\C(=O)O 32511740 BLCLJDWSZXZERU-FPLPWBNLSA-N 235.239 1.665 0 50 BDAA Cc1ccc2c(c1)[C@@H](C(N)=O)NCC2(C)C 218778252 QKCYNHLHEBPQLR-NSHDSACASA-N 218.300 1.402 0 50 BDAA C[C@H](c1nc(Cc2cncn2C)no1)C1CC1 329743438 XEOBSHBCMSYGGY-QMMMGPOBSA-N 232.287 1.907 0 50 BDAA CC[C@H]1c2cccn2CCN1C(=O)c1cc[nH]n1 151284242 HTAKUSOWGDWKNK-NSHDSACASA-N 244.298 1.818 0 50 BDAA Cc1cc(=NC(=O)[C@H]2CCCOCC2)c(C)c[nH]1 365956391 RBWSOHDPKFIZBD-LBPRGKRZSA-N 248.326 1.876 0 50 BDAA C[C@]1(C(=O)O)CN(Cc2ccccc2)CCO1 72343658 WJNFISATRAYKFG-CYBMUJFWSA-N 235.283 1.362 0 50 BDAA O=S(=O)(C1CC1)N1CCC[C@H]1C1CCC1 173112103 LSJUCNCHDHYNFA-NSHDSACASA-N 229.345 1.743 0 50 BDAA O[C@@]1(CNc2ccc(F)cn2)CCSC1 288600146 YOVAVHIKJUSHHE-SNVBAGLBSA-N 228.292 1.501 0 50 BDAA CC(=O)Nc1c(Cl)cccc1C(=O)O 44965650 DAUJGXGQAQZDOW-UHFFFAOYSA-N 213.620 1.997 0 50 BDAA Cc1nc(C2(C(N)=O)CC2)n(C2CCCCC2)n1 95504944 XONCPXGJIZPIHP-UHFFFAOYSA-N 248.330 1.609 0 50 BDAA Cc1cc(F)cc([C@@H](C)NCc2nnn(C)n2)c1 1857529446 MEKXDAROOMGDTF-SECBINFHSA-N 249.293 1.508 0 50 BDAA O=C1C[C@H]2NCC[C@H]2N1Cc1cccs1 1857690970 XCMFEXLPWJONGL-NXEZZACHSA-N 222.313 1.211 0 50 BDAA Cn1nc(-c2ccccc2C(=O)O)ccc1=O 534669327 JRROSXFLNJMUEA-UHFFFAOYSA-N 230.223 1.146 0 50 BDAA O=C(O)c1csc(C(=O)C2CCC2)n1 757127473 ZDNQZNXPDLVOPH-UHFFFAOYSA-N 211.242 1.824 0 50 BDAA CSC[C@@H]1CCCN1C(=O)c1cncnc1 273597299 FAZABBBBYICZQD-JTQLQIEISA-N 237.328 1.444 0 50 BDAA C[C@@H]1C[C@]1(C(=O)O)C(=O)OC(C)(C)C 219201379 FOTBJYSXNXESMQ-LDWIPMOCSA-N 200.234 1.439 0 50 BDAA CCc1ncc(NC(=O)[C@H]2CCCO[C@H]2C)cn1 189644100 TVUXTMXICMKIHA-ONGXEEELSA-N 249.314 1.793 0 50 BDAA CCc1cc(O)ccc1NC(=O)c1cnn(C)c1 191016523 BMWAEEMTYDMLMZ-UHFFFAOYSA-N 245.282 1.940 0 50 BDAA C[C@H]1C[C@@H](NCc2cnsc2)CCO1 687225797 WZGAXPUOLGUNQU-WPRPVWTQSA-N 212.318 1.800 0 50 BDAA CC(=O)C(C)(C)NC(=O)OC(C)(C)C 197929571 DILZCRKRYCQDAC-UHFFFAOYSA-N 201.266 1.879 0 50 BDAA in-vitro O[C@@H](CNC1CCC=CCC1)Cn1cccn1 718053007 NSHQMSMKCXFBRK-ZDUSSCGKSA-N 235.331 1.332 0 50 BDAA CO[C@H](COc1ccnnc1)C1CCC1 664066158 HHTHMKWNRVEAKN-LLVKDONJSA-N 208.261 1.671 0 50 BDAA NS(=O)(=O)c1cc(Cl)sc1Cl 1044581 BUQKISCVZMIFEF-UHFFFAOYSA-N 232.113 1.702 0 50 BDAA in-vitro Cc1csc(CN(C[C@@H](O)CO)C(C)C)n1 421008735 ZLHAWAKRAMULCC-SNVBAGLBSA-N 244.360 1.015 0 50 BDAA O=C(NC1(c2nc[nH]n2)CCC1)[C@H]1C[C@H]1C1CC1 332933827 JPMXCYKMPMJCJJ-UWVGGRQHSA-N 246.314 1.346 0 50 BDAA O=C(N[C@H]1CC[C@@H](F)C1)c1ccncc1 334171217 BHNCHHMPNGVLRB-ZJUUUORDSA-N 208.236 1.702 0 50 BDAA CCOC(=O)[C@H]1CCc2sc(N)nc21 11920124 WPXJXXKAEGZYSK-YFKPBYRVSA-N 212.274 1.318 0 50 BDAA in-vitro Cc1ccccc1CN1CCN(C)CC1 19537589 ASNZWAPWDAKYIU-UHFFFAOYSA-N 204.317 1.742 0 50 BDAA Cc1ccc(CC(=O)N2C[C@H](C)N[C@H](C)C2)cn1 153942012 DJEXRYQOZOIMGU-TXEJJXNPSA-N 247.342 1.141 0 50 BDAA CCCN1CCC[C@H]2Cc3nc(N)ncc3C[C@H]21 29747237 TUFADSGTJUOBEH-GXFFZTMASA-N 246.358 1.648 0 50 BDAA in-vitro CCCC[C@@H](CC)CNC(=O)c1nc[nH]n1 5868957 ALUJDKSOXSVEFQ-SECBINFHSA-N 224.308 1.751 0 50 BDAA CS(=O)(=O)c1ncc(-c2ccccc2)cn1 5721280 RSMGOCGBSKQNQF-UHFFFAOYSA-N 234.280 1.547 0 50 BDAA NC1CCN(c2ncccc2Cl)CC1 12359718 FAWPECUVIHDRTQ-UHFFFAOYSA-N 211.696 1.663 0 50 BDAA O=S(=O)(c1cccnc1Cl)N1CCCC1 15021093 BQNRIDNMAGXHAV-UHFFFAOYSA-N 246.719 1.520 0 50 BDAA CC[C@H](Oc1ccc2c(c1)CCC2)C(N)=O 16603416 GDVWLFBKNSKBRH-LBPRGKRZSA-N 219.284 1.818 0 50 BDAA Cc1n[nH]c(SCC(=O)Nc2ccccc2)n1 16718277 IMNHWJJBKCNOSF-UHFFFAOYSA-N 248.311 1.844 0 50 BDAA Cc1cc(C)nc(I)n1 19735966 HYQMOIDHGGDJMH-UHFFFAOYSA-N 234.040 1.698 0 50 BDAA CC(C)(C)OC(=O)N[C@H](CO)C(C)(C)C 2386056 AZHJHZWFJVBGIL-MRVPVSSYSA-N 217.309 1.918 0 50 BDAA in-vitro CCS(=O)(=O)Nc1cccc(C(=O)O)c1 363833 QTHHZXQBCFDQAL-UHFFFAOYSA-N 229.257 1.146 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CCCC[C@@H]1CN 4202451 PTVRCUVHYMGECC-SECBINFHSA-N 214.309 1.735 0 50 BDAA in-vitro CNCC(=O)N[C@@H](C)c1ccc(F)c(OC)c1 253430662 XMEAEPJALKYKPK-QMMMGPOBSA-N 240.278 1.231 0 50 BDAA COc1cc(C)c(S(=O)(=O)O)c(OC)c1 1857783437 ORJASRNZTQCPKM-UHFFFAOYSA-N 232.257 1.259 0 50 BDAA CC(=O)c1ccccc1N1CCN(C)CC1 19870975 CQBURUJINHGLAC-UHFFFAOYSA-N 218.300 1.641 0 50 BDAA C[C@@H](NC(=O)OCC(F)(F)F)c1cnccn1 866122397 JXLISTSVCAXUPB-ZCFIWIBFSA-N 249.192 1.826 0 50 BDAA C=CC(=O)NCc1cc(O)ccc1Cl 1875367859 UBCKRUCUVGERBV-UHFFFAOYSA-N 211.648 1.848 0 50 BDAA C=CC(=O)NC[C@@H](O)COc1cccc(C)c1 1875366367 DLKOCWGUQPKFKP-LLVKDONJSA-N 235.283 1.037 0 50 BDAA Cc1nnc(CN2CCC[C@](C)(O)C2)s1 358746924 RPIZIZAJZPMDON-JTQLQIEISA-N 227.333 1.193 0 50 BDAA C[C@H]1CN(c2nc3cnccc3n2C)CC[C@H]1O 686552252 ZJMCKIULFUYRMM-JOYOIKCWSA-N 246.314 1.175 0 50 BDAA c1ncc(-c2nc([C@@H]3COCCO3)cs2)[nH]1 2325787902 AUMFWMCPPVWDRN-VIFPVBQESA-N 237.284 1.621 0 50 BDAA CCc1nn(C)c2[nH]nc(NC(=O)C3CC3)c12 115499959 SKVBPYIELFDBFS-UHFFFAOYSA-N 233.275 1.207 0 50 BDAA CCOC(=O)C1=C(C)N2CCN=C2S1 51806 LYDCZKDPCCSYDX-UHFFFAOYSA-N 212.274 1.199 0 50 BDAA Cc1sc2nc(C)n(CCO)c(=O)c2c1C 86333 TWAUKYTYQPERRT-UHFFFAOYSA-N 238.312 1.376 0 50 BDAA Clc1nsnc1N1CCOCC1 131479 LAUCCQWGVCJGFT-UHFFFAOYSA-N 205.670 1.028 0 50 BDAA in-vitro COC(=O)[C@H](C)n1cnc2ccccc21 502534 LTJCCKUNTOATDR-QMMMGPOBSA-N 204.229 1.770 0 50 BDAA CCOC(=O)C1CCC(C(=O)OCC)CC1 1719268 KRJHRNUTLDTSKY-UHFFFAOYSA-N 228.288 1.919 0 50 BDAA CC[C@H]1C[C@@H](CSc2ncn[nH]2)OC1=O 8680595 SKDHAHYZAVYUTJ-BQBZGAKWSA-N 227.289 1.239 0 50 BDAA CCc1ccc(OCCN2CCOCC2)cc1 19637939 DHJNLSFLNAWZIK-UHFFFAOYSA-N 235.327 1.960 0 50 BDAA C[C@H]1CCCN1Cc1nc(-c2ccncn2)no1 349650389 KDVWMMZQJANUPN-VIFPVBQESA-N 245.286 1.511 0 50 BDAA Cc1ccccc1OC[C@H](O)CNC(C)C 25970294 PCVCNAZGPOOIQN-GFCCVEGCSA-N 223.316 1.733 0 50 BDAA CO[C@H]1CCN(C(=O)OC(C)(C)C)C1 26897692 NGIGLOKJPWGIJT-QMMMGPOBSA-N 201.266 1.642 0 50 BDAA C1CCN(B(N2CCCC2)N2CCCC2)C1 170174240 JQUDDMWQHIFUQI-UHFFFAOYSA-N 221.157 1.259 0 50 BDAA CC[C@@H](CNC(=O)c1ccnc(C)c1)C(=O)O 233872742 VMQMWZPVMQLGCG-VIFPVBQESA-N 236.271 1.231 0 50 BDAA CCOC(=O)CN(CC)C(=O)OC(C)(C)C 38016292 WVNPVJHZXYQVAZ-UHFFFAOYSA-N 231.292 1.807 0 50 BDAA COc1cc(OC(C)=O)cc(OC)c1OC 1713247 ASPRESJSDRJZBN-UHFFFAOYSA-N 226.228 1.638 0 50 BDAA endogenous,in-man Cc1cc(C)cc(NC(=O)NC[C@H](C)O)c1 153002186 DCWAZFMIMXCWSG-JTQLQIEISA-N 222.288 1.806 0 50 BDAA Cc1cnc([C@H](C)Sc2n[nH]c(O)n2)cn1 488249679 FQSNNTMGYGAUJS-LURJTMIESA-N 237.288 1.462 0 50 BDAA CC(C)[C@@H](CO)CS(=O)(=O)c1ccccc1 34507405 OXWMCENISSXJOA-NSHDSACASA-N 242.340 1.725 0 50 BDAA NC[C@H]1CCCCN1C(=O)/C=C/c1ccccn1 237955709 ZMBQHDUYYRHUEJ-SBDDDAINSA-N 245.326 1.435 0 50 BDAA C[C@@]1(C(=O)N[C@H]2CCSC2)CC1(F)F 335540661 SIQGCNAJDXHBFU-XPUUQOCRSA-N 221.272 1.653 0 50 BDAA Ic1cnn2ccccc12 98073393 PNNARKUCAKULAL-UHFFFAOYSA-N 244.035 1.939 0 50 BDAA C[C@H]1CN(CC2CCC(F)(F)CC2)CC(=O)N1 334785808 BJZISHPECNBBPG-VIFPVBQESA-N 246.301 1.632 0 50 BDAA CC(C)c1nc(Br)c[nH]c1=O 147576984 YWPGZPVXDBURAZ-UHFFFAOYSA-N 217.066 1.656 0 50 BDAA CC[C@H](NC(=O)c1ccc[nH]1)[C@H]1C[C@H](O)C1 244763936 OYDFWUNATFPXKJ-GUBZILKMSA-N 222.288 1.294 0 50 BDAA CC1(C)CNC[C@@H](NC(=O)C(=O)C(C)(C)C)C1 2325774987 OOUKKMPIPGMVHA-VIFPVBQESA-N 240.347 1.106 0 50 BDAA COC(=O)CCn1nc(C)c2ccccc21 2325809436 DBZYMNHWZXGULK-UHFFFAOYSA-N 218.256 1.908 0 50 BDAA COCC1(CC(=O)N2C[C@H]3C[C@@H]3C2)CC1 628519471 XQRBGADJRVYPEL-NXEZZACHSA-N 209.289 1.281 0 50 BDAA Cc1cccc([C@H](C)NC(=O)c2cnc(O)[nH]2)n1 534661125 FNBMDIPMSXDIOF-QMMMGPOBSA-N 246.270 1.310 0 50 BDAA Nc1ncc2c(Br)cccc2n1 71245182 GFCQMFNVELGDHD-UHFFFAOYSA-N 224.061 1.975 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CC[C@]2(CCN2)C1 66309397 HXUGSDLGHNRSJZ-LLVKDONJSA-N 212.293 1.359 0 50 BDAA in-vitro OC1(C(Cl)(Cl)Cl)CCOCC1 1772715386 HWJVEYYSLHKMCN-UHFFFAOYSA-N 219.495 1.898 0 50 BDAA CC(C)(C)OC(=O)N1CCC2(CC(O)C2)C1 82049877 KAVBYCOMZDNOFX-UHFFFAOYSA-N 227.304 1.768 0 50 BDAA in-vitro CS(=O)(=O)N1CCCC[C@H]1CCCC(=O)O 216223456 RLNOJXMUYRZSOB-VIFPVBQESA-N 249.332 1.055 0 50 BDAA COC[C@H](O)CCN[C@@H]1CC[C@@H](C)[C@@H](C)C1 221857625 DYPQZHXMTADLTL-YVECIDJPSA-N 229.364 1.798 0 50 BDAA O=C(c1cccc(Cl)c1)N1CCCN1 170593370 GRQQPCZNJUKQBW-UHFFFAOYSA-N 210.664 1.691 0 50 BDAA C=CC(=O)N1CCC[C@@H]1[C@@H]1CCCCO1 725634697 GXRSLRVOCIVZTN-MNOVXSKESA-N 209.289 1.733 0 50 BDAA Cn1ncc2c(NC3(C)CC=CC3)ncnc21 585091260 BYZGCFQXKHIQAI-UHFFFAOYSA-N 229.287 1.884 0 50 BDAA C[C@H]1OCCC[C@@H]1C(=O)N1CCc2cnccc21 191905639 RRIFYMQQSNAZOH-PWSUYJOCSA-N 246.310 1.786 0 50 BDAA Cc1cnn(Cc2nc(C)c(C)o2)c(=O)c1 195431370 JWQGQQYBTSYDLB-UHFFFAOYSA-N 219.244 1.205 0 50 BDAA O=C(Cc1noc2ccccc12)Nc1cnn[nH]1 789925426 DHHOBOHHSNQXQD-UHFFFAOYSA-N 243.226 1.127 0 50 BDAA Cc1ccc(S(=O)(=O)[C@H]2CCOC2=O)cc1 617001 CVKMUZUCZZGSCM-JTQLQIEISA-N 240.280 1.084 0 50 BDAA CCOC(=O)C(F)(F)c1ccccn1 4204250 AHLZMMPDDACOQX-UHFFFAOYSA-N 201.172 1.737 0 50 BDAA in-vitro CC(=O)Nc1cc(OC(C)=O)ccc1C 144607623 AMOMTKKMHWKSHN-UHFFFAOYSA-N 207.229 1.879 0 50 BDAA in-vitro Cc1nc(N2CCC3(CCCO3)CC2)n(C)n1 1704336400 NHKSPPDWPSDLKT-UHFFFAOYSA-N 236.319 1.273 0 50 BDAA O=C1C[C@H](CO)CN1Cc1ccc(F)cc1 11893248 JBXKWPWEZMUSBG-JTQLQIEISA-N 223.247 1.167 0 50 BDAA C[C@H]1Oc2ccccc2N([C@H](C)C(=O)O)C1=O 5185134 TYKNSYRLVRTNBF-HTQZYQBOSA-N 235.239 1.274 0 50 BDAA COc1ccc(C(=O)[C@@H]2CCCNC2)cc1OC 11630749 ZAYJPPSSBDHUAG-LLVKDONJSA-N 249.310 1.886 0 50 BDAA C[C@@H](Cc1ccccc1F)NN1CCOCC1 19168950 SLADOCXZHZXGJT-NSHDSACASA-N 238.306 1.594 0 50 BDAA COC(=O)c1cc(C2CC2)cnc1OC 202372685 AECOKCNEJKTNQH-UHFFFAOYSA-N 207.229 1.754 0 50 BDAA COc1ccc(CC(=O)OCCN(C)C)cc1 4311571 QDHUZHXXGBKGFZ-UHFFFAOYSA-N 237.299 1.343 0 50 BDAA COc1ccc2c(c1)cc(C(=O)O)n2C 3881741 PLXRUBZTKAYNKQ-UHFFFAOYSA-N 205.213 1.885 0 50 BDAA biogenic,in-vitro CCN(CC)CCCNc1nnc(C)c(O)n1 8738968 JGKAUGPLUFANPI-UHFFFAOYSA-N 239.323 1.029 0 50 BDAA CC/C=C/CCN1C[C@@H](N)C[C@@H](C(=O)O)C1 1875302801 HUYITJNVNQPNMP-YHROSDCASA-N 226.320 1.077 0 50 BDAA COCCNCCNC(=O)[C@@H]1CCC[C@@H](C)C1 237296164 ULZBLAOVQLIGPQ-VXGBXAGGSA-N 242.363 1.165 0 50 BDAA Cc1cc(C)n(CCN(C)[C@@H]2CCSC2)n1 270468797 BOKVXUYCZOZKCE-GFCCVEGCSA-N 239.388 1.937 0 50 BDAA O=C1c2c(sc3c2CCC3)NC2=NCCCN12 1857795644 ABLZXIKQRKYZRB-UHFFFAOYSA-N 247.323 1.864 0 50 BDAA COc1ccc(-c2nnc(CC(=O)O)o2)cc1 409483 CTXDQTXAKRFJFL-UHFFFAOYSA-N 234.211 1.372 0 50 BDAA CCOC(=O)[C@H](CCC(C)=O)C(C)=O 2170401 FSXQBIOXTYIIDI-SECBINFHSA-N 200.234 1.124 0 50 BDAA CCOC(=O)CCC(=O)[C@H](C)C(=O)OCC 3075329 KORYLZDUZAYPRR-QMMMGPOBSA-N 230.260 1.098 0 50 BDAA CCOCCC(=O)N1C[C@H](C)O[C@H](C)C1 4826233 HGRWMLGKWQEJDP-AOOOYVTPSA-N 215.293 1.049 0 50 BDAA CCOc1cccc(CNc2ncn[nH]2)c1 4998018 FNLQMQSCXFPESC-UHFFFAOYSA-N 218.260 1.816 0 50 BDAA CCOC(=O)c1nc(-c2ccc(OC)cc2)no1 6724454 ZMCFMWWPODIDQI-UHFFFAOYSA-N 248.238 1.922 0 50 BDAA COCCNC[C@@](C)(O)c1ccccc1 52097095 FPRYDCSAKUEEMX-GFCCVEGCSA-N 209.289 1.130 0 50 BDAA Cc1ccccc1OC[C@@H](O)CNC(C)C 25970301 PCVCNAZGPOOIQN-LBPRGKRZSA-N 223.316 1.733 0 50 BDAA C1CCC2(CC1)OC[C@@H](CN1CCOCC1)O2 20064917 FPPQHGUMSLYQCV-GFCCVEGCSA-N 241.331 1.394 0 50 BDAA O=C(c1ccc(F)c(F)c1F)N1CCOCC1 16648263 OYQXKOYUFQGWLM-UHFFFAOYSA-N 245.200 1.576 0 50 BDAA CCOC(=O)c1cc(-c2cccnc2)on1 26547655 CUICXDWMZZQEMJ-UHFFFAOYSA-N 218.212 1.913 0 50 BDAA Cc1c(N)cnn1-c1ccc(C(=O)O)cc1 4343295 IOMHGYMGXPXYBZ-UHFFFAOYSA-N 217.228 1.461 0 50 BDAA in-vitro CN(C)CCOc1ccc(C(=O)O)cc1 6679788 MVUIARKPLKVQFN-UHFFFAOYSA-N 209.245 1.325 0 50 BDAA in-vitro C[C@H](CC(=O)N1CCC[C@@H](N)C1)c1ccncc1 158516001 TZFBHEHMVJCFOR-DGCLKSJQSA-N 247.342 1.525 0 50 BDAA COc1cc(C(=O)O)c(F)c(OC)c1F 39953647 LLRUPRYHYIFLJS-UHFFFAOYSA-N 218.155 1.680 0 50 BDAA OC[C@@H]1C[C@H](F)CN1Cc1ccncc1F 336213146 HWGGPINGPZUBAT-UWVGGRQHSA-N 228.242 1.125 0 50 BDAA N[C@@H](Cc1nc2ccccc2s1)C(=O)O 45235942 DNDVHMGBCGSRIY-LURJTMIESA-N 222.269 1.251 0 50 BDAA CCc1nc(-c2ccc3c(c2)OCCO3)n(C)n1 426380353 JGQWTFQEWLYAIZ-UHFFFAOYSA-N 245.282 1.816 0 50 BDAA CCC1(NC(=O)OC(C)(C)C)CNC1 95644258 SLINLQRBGQBQHK-UHFFFAOYSA-N 200.282 1.263 0 50 BDAA Cc1noc(C)c1-c1nc([C@@H]2CCOC2)no1 96138038 UDZNNYVPPICUHH-MRVPVSSYSA-N 235.243 1.845 0 50 BDAA CCNC[C@@H]1CN(Cc2ccccc2)CCO1 90460224 RWZANZNCCFYETP-CQSZACIVSA-N 234.343 1.497 0 50 BDAA COc1ccc(NS(C)(=O)=O)cc1OC 379132 OSFNKFLICVRJPW-UHFFFAOYSA-N 231.273 1.075 0 50 BDAA CC(C)NCCN[C@H]1CCC[C@@]1(C)CO 253393544 HESKUXBLJCRNJM-RYUDHWBXSA-N 214.353 1.125 0 50 BDAA Cc1ncc(C(=O)N(C)Cc2nccs2)cn1 825276607 GCKQDUGFMFUDLE-UHFFFAOYSA-N 248.311 1.514 0 50 BDAA O=C1[C@@H](C2(O)CCC2)CCN1Cc1ccccc1 584906681 CMCWDGZTAIVIBE-ZDUSSCGKSA-N 245.322 1.950 0 50 BDAA Cc1ccc2n[nH]cc2c1[C@H]1CCN[C@@H](CN)C1 757210058 HTIRUOIHYRTFRP-WDEREUQCSA-N 244.342 1.666 0 50 BDAA C[C@H](C(=O)c1ccccc1)N1C(=O)CCC1=O 57218739 KXTSYQATORYQIH-SECBINFHSA-N 231.251 1.407 0 50 BDAA in-vitro C[C@@H]1C(O)=CC(=O)N1C(=O)OC(C)(C)C 100089288 STOXJZVUXFUVOA-ZCFIWIBFSA-N 213.233 1.594 0 50 BDAA in-vitro CNC(=O)Cc1nc([C@@H]2CCCOC2)cs1 408269315 IZTLNICTOCWGII-MRVPVSSYSA-N 240.328 1.326 0 50 BDAA CON(C)CCNC(=O)C[C@H]1C[C@H]2CC[C@H]1C2 584908711 DCIMCWLJAITSNQ-SDDRHHMPSA-N 240.347 1.422 0 50 BDAA CC[C@H](C(=O)O)N1CC[C@H](OCCC(C)C)C1 191420062 BKYRCICHLLYERR-NWDGAFQWSA-N 243.347 1.987 0 50 BDAA C=CC(=O)N[C@H]1C[C@H](OCC)C12CCC2 791373562 QHKJJWSYTQWUKM-UWVGGRQHSA-N 209.289 1.636 0 50 BDAA NC(=O)c1ccn2cc(C(F)(F)F)nc2c1 1618234749 NJEPXLYZDAGFHP-UHFFFAOYSA-N 229.161 1.452 0 50 BDAA Cc1ccc(N2CCC(N3CC(O)C3)CC2)cc1 1506399194 KZILGKVWPHBWNA-UHFFFAOYSA-N 246.354 1.640 0 50 BDAA Cc1cc2c(cn1)CN(C(=O)c1cn[nH]c1)C2 1857729941 JWEPDGOELFWJBA-UHFFFAOYSA-N 228.255 1.269 0 50 BDAA COc1cc(C=O)ccc1O[C@H](C)C(=O)O 316476 MLHKYEYVHIVNMU-SSDOTTSWSA-N 224.212 1.360 0 50 BDAA in-vitro O=C(O)CSCn1cc(Cl)cn1 2537825 WVPMBDYFHLUBJQ-UHFFFAOYSA-N 206.654 1.312 0 50 BDAA in-vitro CC[C@@H]1CNCCN1Cc1ccccc1 22913509 RPNXMSHPLCRYIM-CYBMUJFWSA-N 204.317 1.870 0 50 BDAA in-vitro CN[C@@H](CN1CCCC1)C1CCN(C)CC1 22927813 KPNNICFJNNQFMX-ZDUSSCGKSA-N 225.380 1.012 0 50 BDAA in-vitro CCCNC(=S)NC(=O)c1ccccc1 2895982 NGJWZINEOWULII-UHFFFAOYSA-N 222.313 1.701 0 50 BDAA CC(=O)Nc1cccc(N2CCCC2=O)c1 290981 CNXMKORZVSCVGQ-UHFFFAOYSA-N 218.256 1.772 0 50 BDAA CCOC(=O)CC(=O)c1cccc(F)c1 2575909 MLABEWHVTXMKHP-UHFFFAOYSA-N 210.204 1.962 0 50 BDAA in-vitro Cn1ccnc1C(=O)c1ccc(N)cc1 3888349 SFKMWUTWFHTKRN-UHFFFAOYSA-N 201.229 1.233 0 50 BDAA in-vitro CCOC(=O)[C@@H](C)Oc1ccc(O)cc1 13443181 ILYSHPJWNMPBPE-MRVPVSSYSA-N 210.229 1.723 0 50 BDAA in-vitro OC[C@@H]1C[C@H]1Nc1nc2c(F)cccc2o1 334471684 HBRVQJYCQAEZCD-POYBYMJQSA-N 222.219 1.760 0 50 BDAA Fc1ccc(-n2cc(-c3cc[nH]n3)nn2)cc1F 2325776524 VGNNKAIPRWRUCZ-UHFFFAOYSA-N 247.208 1.936 0 50 BDAA Cc1ccc(OCC(=O)N2CCOCC2)cc1 37565 SAEOWDBSDCWWCA-UHFFFAOYSA-N 235.283 1.233 0 50 BDAA O=C(O)[C@H]1CCCN1C(=O)OCc1ccccc1 130672 JXGVXCZADZNAMJ-LLVKDONJSA-N 249.266 1.872 0 50 BDAA biogenic,in-vitro O=C(NCCN1CCCC1)c1ccc(F)cc1 210755 HBFXZOQUXOCPFD-UHFFFAOYSA-N 236.290 1.651 0 50 BDAA CCOC(=O)c1cccc(NC(=O)COC)c1 363474 GMDDMJCFHAEZBC-UHFFFAOYSA-N 237.255 1.448 0 50 BDAA CNC(=O)COc1ccc(Cl)cc1C 613899 CSQUGBYEMTZQAX-UHFFFAOYSA-N 213.664 1.773 0 50 BDAA C[C@H](c1ccc(C(=O)O)o1)N1CCOCC1 800686 UNORHGWUEXZZQU-MRVPVSSYSA-N 225.244 1.371 0 50 BDAA CCOC(=O)CC(=O)Cc1ccccc1 1711262 BOZNWXQZCYZCSH-UHFFFAOYSA-N 206.241 1.751 0 50 BDAA CCOC(=O)c1nc(-c2ccccc2)no1 2507040 GIGKBTJPLNTFON-UHFFFAOYSA-N 218.212 1.913 0 50 BDAA in-vitro CCOC(=O)C[C@@H](N)c1cccc(OC)c1 2582531 PORIRKMXFGLHFJ-LLVKDONJSA-N 223.272 1.648 0 50 BDAA CCOC(=O)[C@]1(C)Oc2ccccc2NC1=O 4073004 KBOOAIFNPGEURG-GFCCVEGCSA-N 235.239 1.339 0 50 BDAA CCN(C(C)=O)[C@@H](Cc1ccccc1)C(=O)O 111064799 DRDYBLRSRDRAKM-LBPRGKRZSA-N 235.283 1.551 0 50 BDAA CC(C)COC(=O)N1[C@H]2CC[C@@H]1CC(=O)NC2 65434816 XKPHCVMULIMMBR-ZJUUUORDSA-N 240.303 1.132 0 50 BDAA COC(=O)CCOc1cccc(OC)c1 20431264 VXICSGKKKWZBKV-UHFFFAOYSA-N 210.229 1.637 0 50 BDAA CC(C)c1cc(-c2nn3cnnc3s2)[nH]n1 22504345 BADQSJHDJYSBHO-UHFFFAOYSA-N 234.288 1.699 0 50 BDAA COC(=O)c1cccc(OCCCN)c1 142149998 IHZXWGSXWMRLMR-UHFFFAOYSA-N 209.245 1.201 0 50 BDAA O=C(NCc1ccccc1)NC1CCNCC1 142483598 WVXDUEPJBSICQY-UHFFFAOYSA-N 233.315 1.238 0 50 BDAA COC(=O)c1cc(C)c(C(=O)OC)cc1C 393348 XYQCGGPYZALUAE-UHFFFAOYSA-N 222.240 1.877 0 50 BDAA biogenic Cc1c(C(=O)NCC(=O)O)cnc2ccccc12 427314577 QTTNAXSWCSTSHT-UHFFFAOYSA-N 244.250 1.358 0 50 BDAA O=S(=O)(c1ccccc1)c1ccncc1 32252902 GAVOFPGBFXNBPF-UHFFFAOYSA-N 219.265 1.914 0 50 BDAA CC(C)n1ccc(C(=O)NCC[C@H](C)F)n1 356718229 WJUCVLZBWAFOFU-VIFPVBQESA-N 227.283 1.942 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@@H](F)[C@@H](N)C1 72267112 CVHJEFDRBTZVEL-SFYZADRCSA-N 218.272 1.293 0 50 BDAA O=C(O)c1c(F)cncc1Br 71654880 MKWGICBLFLGJBI-UHFFFAOYSA-N 219.997 1.681 0 50 BDAA in-vitro O=C([C@@H]1CCCCN1)N1CCc2c(F)cccc21 335551048 ZZINSWXGEMTPJX-LBPRGKRZSA-N 248.301 1.857 0 50 BDAA O=C(Nc1cccc(O)c1)C(F)(F)F 75284803 HGSHNGVUUZBSCM-UHFFFAOYSA-N 205.135 1.893 0 50 BDAA Cn1nncc1CN1CC(C)(C)[C@@H]2CCC[C@H]21 334233212 NZGKBZITHKUYCC-VXGBXAGGSA-N 234.347 1.826 0 50 BDAA CC(=O)c1c(O)cccc1OCC(=O)O 71774367 CBDFVLHWIRMRRX-UHFFFAOYSA-N 210.185 1.058 0 50 BDAA CC(C)S(=O)(=O)c1ccc(O)cc1 82589096 YPEFHWAPVJSBBU-UHFFFAOYSA-N 200.259 1.574 0 50 BDAA O=C(C1[C@@H]2CCC[C@@H]12)N1CCC[C@@H](CO)C1 225794856 IFSMQYZQGPZODR-GMTAPVOTSA-N 223.316 1.263 0 50 BDAA C[C@H](c1cccnc1)N(C)C(=O)/C=C/CN(C)C 265642080 MBODULNXGCZSDZ-WAFBPQNNSA-N 247.342 1.719 0 50 BDAA Cc1cnc(CN2CC[C@@]3(O)CCCC[C@H]3C2)[nH]1 97602532 IYBCNCPDOIDBAP-JSGCOSHPSA-N 249.358 1.845 0 50 BDAA O=C(O)c1ccccc1Cn1ccnn1 238680727 AIKHYANXMBKVAQ-UHFFFAOYSA-N 203.201 1.025 0 50 BDAA CCc1ncc(CN2CCCC[C@H]2C(=O)O)cn1 244724543 MWBVMKMARWSYPV-NSHDSACASA-N 249.314 1.478 0 50 BDAA CCn1ncc(Br)cc1=O 255188253 JCKIJAYXUNIOSX-UHFFFAOYSA-N 203.039 1.026 0 50 BDAA C[C@@H]1[C@@H]2[C@@H]([C@H]3O[C@H]2c2ccccc23)S1(=O)=O 253590895 LAMDKVXWDAVDJB-UOEMKBBDSA-N 236.292 1.614 0 50 BDAA COCC(C)(C)NC(=O)c1cc(=O)cc(C)o1 534673065 HSVIIJFYEQBVHV-UHFFFAOYSA-N 239.271 1.103 0 50 BDAA COC(=O)[C@@H]1CCN1c1ccc(C(=O)O)cc1 725345099 GCTBSVMQYGFORA-JTQLQIEISA-N 235.239 1.137 0 50 BDAA O[C@@H](c1cn(Cc2ccccc2F)nn1)C1CC1 585134567 ZXCNUBOLDRJCRQ-CYBMUJFWSA-N 247.273 1.909 0 50 BDAA C=CC(=O)NCc1ccc(CNC(C)=O)cc1 1336705538 KRLYRQBWOICUNP-UHFFFAOYSA-N 232.283 1.125 0 50 BDAA COCc1nccc(NCc2c(C)n[nH]c2C)n1 1337791714 NBHZTYGCYJEURI-UHFFFAOYSA-N 247.302 1.575 0 50 BDAA CC(C)C[C@H](N)[C@@]1(O)CCS[C@H]1C 958527490 AJQUIRCOUNLZMJ-LPEHRKFASA-N 203.351 1.616 0 50 BDAA NC(=O)COc1ccc(OC(F)(F)F)cc1 96429070 ZIMADJMEDWGDLA-UHFFFAOYSA-N 235.161 1.449 0 50 BDAA OC1CN(c2nc(C(F)(F)F)cs2)C1 301706158 VORPKXJSAWJUHM-UHFFFAOYSA-N 224.207 1.343 0 50 BDAA CN(C)CC(=O)Nc1cncc2ccccc12 170087612 WSHQLNGAEHANED-UHFFFAOYSA-N 229.283 1.735 0 50 BDAA CC(C)(C)CCNC(=O)N1CC(O)(C2CC2)C1 408140619 STNHYPLLNGKKPZ-UHFFFAOYSA-N 240.347 1.589 0 50 BDAA Cc1cnc(Cn2cc(F)ccc2=O)o1 170606293 MOJMGRVUMRSMAM-UHFFFAOYSA-N 208.192 1.332 0 50 BDAA Cc1nn(C)cc1NC(=O)[C@@H]1CCCO[C@H]1C 188016336 UTGCXRVPWPDJKO-VHSXEESVSA-N 237.303 1.482 0 50 BDAA Cc1ncc(-c2nccn2CCC(C)(C)O)cn1 1857739238 FYPNQOMWRCXHDP-UHFFFAOYSA-N 246.314 1.810 0 50 BDAA Cc1ccc(CN2C[C@@H](C(=O)O)CC2=O)cc1 113110 NBQXYAJLUDQSNV-NSHDSACASA-N 233.267 1.428 0 50 BDAA in-vitro O=C(NCCCCO)OCc1ccccc1 2386083 BNFLPFDVXGOHJY-UHFFFAOYSA-N 223.272 1.685 0 50 BDAA in-vitro O=C(O)C[C@H]1C(=O)Nc2ccc(F)cc21 19093630 GOJAJUSLXBXIJY-SSDOTTSWSA-N 209.176 1.336 0 50 BDAA in-vitro CN1C[C@H](C(=O)O)[C@H](c2ccccc2)C1 144230235 PMMZWYVFJMPBLQ-QWRGUYRKSA-N 205.257 1.416 0 50 BDAA Cc1cnc(NCCc2cnc[nH]2)nc1N(C)C 200578398 FZPCPJYKXRVGJI-UHFFFAOYSA-N 246.318 1.229 0 50 BDAA COc1ccc2c(c1)CC[C@@]1(C)C(=O)NN=C21 1585421 DEMXTLSXWTUFFB-CYBMUJFWSA-N 230.267 1.482 0 50 BDAA S=C(NCc1ccco1)NC[C@@H]1CCCO1 612828 JGEIDGRFUMKSQQ-JTQLQIEISA-N 240.328 1.423 0 50 BDAA CC[C@@H](C)CC(=O)N(C)c1ccn(C)n1 252500218 SPLCNTJYBCBIND-SECBINFHSA-N 209.293 1.819 0 50 BDAA CN(C)[C@H]1C[C@H](NC(=O)c2cccnc2)C1(C)C 585140251 AUVKODFOUVHIKV-RYUDHWBXSA-N 247.342 1.540 0 50 BDAA C[C@@H]1C[C@H](O)CN1C(=O)OC(C)(C)C 34227160 BXZADLGAYWRZCR-SFYZADRCSA-N 201.266 1.377 0 50 BDAA in-vitro Clc1ccc(OC2CCNCC2)nn1 40434759 HZJIMSRPPBRERY-UHFFFAOYSA-N 213.668 1.261 0 50 BDAA in-vitro O=C(C[C@@H]1C=CCC1)N[C@H]1C[C@@H](C(=O)O)C1 263200078 JUQMZVZMDMNFHL-BBBLOLIVSA-N 223.272 1.322 0 50 BDAA COC(C)(C)C(=O)N1CC[C@H](O)CC(C)(C)C1 335470244 IVXXTMQXKWLMLW-JTQLQIEISA-N 243.347 1.421 0 50 BDAA COc1cc(CO)cc(Br)c1O 163642 WDVJCYJWJHPFIB-UHFFFAOYSA-N 233.061 1.656 0 50 BDAA COC(=O)[C@@H]1C(=O)c2c(C)noc2CC1(C)C 287422 WNXLLQUPJSNZMI-VIFPVBQESA-N 237.255 1.537 0 50 BDAA O=C(O)[C@@]1(c2ccccc2)CC[C@H](O)C1 295336 OUJQRDINJYZZNS-JQWIXIFHSA-N 206.241 1.554 0 50 BDAA O=C(O)C[C@H](O)C(Cl)(Cl)Cl 1230352 PNRIZWCHOZUISE-REOHCLBHSA-N 207.440 1.192 0 50 BDAA CC(=O)OCC[C@H](OC(N)=O)c1ccccc1 2166299 XGXPNZMVERKFFW-NSHDSACASA-N 237.255 1.776 0 50 BDAA CNC(=O)c1nc(-c2ccc(Cl)cc2)no1 6746195 YWMVNCYFDHYVLQ-UHFFFAOYSA-N 237.646 1.750 0 50 BDAA Cc1cc(C)c2c(c1)C1(OCCCO1)C(=O)N2 7997850 WTBSOVSSLWVCDU-UHFFFAOYSA-N 233.267 1.845 0 50 BDAA Cc1nsc(NC(=O)N[C@@H]2CCCOC2)n1 55134372 PTBHPQZQYUPDSY-SSDOTTSWSA-N 242.304 1.147 0 50 BDAA CC[C@@H](Oc1cccc(Cl)c1)C(N)=O 20456499 XNDYQVDHJHYOOV-SECBINFHSA-N 213.664 1.983 0 50 BDAA Cc1ccsc1CN1CCC(C(N)=O)CC1 23281842 PGOGABLAZOJYTQ-UHFFFAOYSA-N 238.356 1.754 0 50 BDAA c1cncc(OCCCn2cnnc2)c1 65398315 VFFONDAFOPSPEI-UHFFFAOYSA-N 204.233 1.142 0 50 BDAA c1coc(CCCNC2CCNCC2)c1 67805917 PBPOXBVIHWOHCO-UHFFFAOYSA-N 208.305 1.554 0 50 BDAA COC(=O)c1ccc(-c2nc(C3CC3)n[nH]2)nc1 65403639 VKFMEGRDFNPUAF-UHFFFAOYSA-N 244.254 1.531 0 50 BDAA Cc1cnn(-c2cc(C(N)=O)ccc2C)c1 65498262 NXLPXUWYELOSNW-UHFFFAOYSA-N 215.256 1.588 0 50 BDAA O=C1CCCCCN1CCc1nc(C2CC2)n[nH]1 65531903 LWYZEEQZAMTKDZ-UHFFFAOYSA-N 248.330 1.627 0 50 BDAA O=C(O)Cn1c([C@@H]2CCOC2)nc2cccnc21 66346517 YZRJRPSMVIVWFW-MRVPVSSYSA-N 247.254 1.020 0 50 BDAA CSc1nc(N)nc(-c2ccncc2)n1 76675 WGDAEWQPJSGFPO-UHFFFAOYSA-N 219.273 1.238 0 50 BDAA in-vitro O=Cc1cccnc1OCC(F)(F)F 12359592 BHCQHUHAUPAYCW-UHFFFAOYSA-N 205.135 1.835 0 50 BDAA CNC(=O)c1cccnc1N(C)C[C@@H]1CCCO1 301519505 KUONSDBNCWVISM-JTQLQIEISA-N 249.314 1.056 0 50 BDAA c1n[nH]c(-c2ccc3c(c2)OCCO3)n1 32593089 YTSZLZKBJKGRFE-UHFFFAOYSA-N 203.201 1.243 0 50 BDAA CC(C)=CCN1CCO[C@H](c2nncn2C)C1 328622874 BORKUONAQMDLRE-NSHDSACASA-N 236.319 1.155 0 50 BDAA CC(C)NCCNC(=O)OC(C)(C)C 39091360 KQKFEZDHBCMHMF-UHFFFAOYSA-N 202.298 1.509 0 50 BDAA Cc1cc(C2CCC2)nc(NC[C@@H](C)O)n1 71752477 ZHSMQSJNZOCLHI-SECBINFHSA-N 221.304 1.845 0 50 BDAA C=CC(=O)N1C[C@H](C)O[C@H](C(F)(F)F)C1 848979105 CHJONLGAAZQSSF-BQBZGAKWSA-N 223.194 1.351 0 50 BDAA COC(=O)c1ccc(-c2ccn(C)n2)cc1 39019109 RYUZLYIZDWRPGE-UHFFFAOYSA-N 216.240 1.874 0 50 BDAA CCCN1C[C@H](CC(C)C)NC[C@H]1CCO 72233385 LDQDZECUPSLLRA-QWHCGFSZSA-N 228.380 1.467 0 50 BDAA N[C@H](c1ccccc1)c1cccc(=O)[nH]1 139618960 VWAAALJNGHUMGC-GFCCVEGCSA-N 200.241 1.423 0 50 BDAA COC(=O)N[C@]12C=C[C@H](O)C=C1CCC2 45069428 PSKYZYSTCDEBIV-GXSJLCMTSA-N 209.245 1.122 0 50 BDAA CC(C)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)O 263472117 SCWBNJDLGUBRSF-LBPRGKRZSA-N 249.310 1.797 0 50 BDAA CC(C)NC(=O)CCc1ccc2c(c1)OCO2 10744360 AMMYJGYKVDAJGE-UHFFFAOYSA-N 235.283 1.873 0 50 BDAA COc1cnc(C(F)F)c(C(=O)O)c1 238393562 GCVBVQPGNSOHBF-UHFFFAOYSA-N 203.144 1.726 0 50 BDAA c1cc2nncn2nc1NCCN1CCCCC1 296469241 JVJIVKBDPAKFRU-UHFFFAOYSA-N 246.318 1.022 0 50 BDAA Cc1nn[nH]c1C(=O)N[C@@H](C)C1=CCCCC1 820723397 VAROODCJMQQECR-QMMMGPOBSA-N 234.303 1.732 0 50 BDAA CCCc1nc(N(C)C[C@H]2CCCO2)no1 823023338 OUHHBGWOZAXGGN-SECBINFHSA-N 225.292 1.637 0 50 BDAA C=CC(=O)N1CCN(C(=O)C(CC)CC)CC1 1346082330 WUYFYLMFMPSWHL-UHFFFAOYSA-N 238.331 1.279 0 50 BDAA COCCN1CC[C@H](CN(C)C2CCCC2)C1 952868505 ABOFWOMNBJYQGX-CYBMUJFWSA-N 240.391 1.829 0 50 BDAA N[C@H](C1CCCC1)[C@]1(O)CCSC1 958528164 KEGQCYDURRXOQQ-ZJUUUORDSA-N 201.335 1.372 0 50 BDAA CC(C)(C)OC(=O)N[C@H]1CCNC[C@@H]1F 79035487 MPIIBGAKGQZLDK-YUMQZZPRSA-N 218.272 1.211 0 50 BDAA in-vitro C[C@@H]1C[C@H](CN(C)Cc2nc[nH]n2)CCO1 408145061 PKSMCXUEDYQTHS-NXEZZACHSA-N 224.308 1.052 0 50 BDAA COC(=O)C1=CCN(Cc2ccccc2)CC1 90513128 YZWZFDZCHPQVMK-UHFFFAOYSA-N 231.295 1.992 0 50 BDAA in-vitro CCc1nc(=NCc2cc3n(n2)CCC3)s[nH]1 585092622 HGALFOODACMZGL-UHFFFAOYSA-N 249.343 1.277 0 50 BDAA CN(C)c1nc(NC/C=C/c2ccccc2)n[nH]1 1657334559 XTBURDKOAODNSF-RMKNXTFCSA-N 243.314 1.996 0 50 BDAA Cc1[nH]nc(O)c1CC(=O)N1CC=C[C@H]1C(C)C 1857684467 OWEIYGDOTCVOIM-NSHDSACASA-N 249.314 1.389 0 50 BDAA O=Cc1ccc(O)c(I)c1 586305 KNQVIRRXVOTGGT-UHFFFAOYSA-N 248.019 1.809 0 50 BDAA in-vitro Nc1ccc(C(=O)N2CCCCC2)cc1 45801 FQEGZNLIOFLYNI-UHFFFAOYSA-N 204.273 1.895 0 50 BDAA in-vitro O=C(CN1C(=O)CCC1=O)c1ccccc1 115526 KVRVASVVKKAZBC-UHFFFAOYSA-N 217.224 1.018 0 50 BDAA in-vitro COCCNC(=S)Nc1ccc(F)cc1 2903888 VRWJMXOSLCWJSY-UHFFFAOYSA-N 228.292 1.759 0 50 BDAA CC[C@H](NC(=O)Cc1ccccc1)C(=O)O 280931 DYABLFHJCQDJHY-JTQLQIEISA-N 221.256 1.209 0 50 BDAA O=C1[C@H]2CCCN2C(=S)N1c1ccccc1 403551 YNJJBMAKBUZCKN-SNVBAGLBSA-N 232.308 1.783 0 50 BDAA biogenic,in-vitro COC(=O)c1cc2ccccc2[nH]c1=O 16927430 JJPRBJSNMKCUQV-UHFFFAOYSA-N 203.197 1.315 0 50 BDAA in-vitro CCC[C@@H](OCC)C(=O)N1CCC[C@@H]1C(=O)O 630172255 CDMUKNNIKBDUMX-NXEZZACHSA-N 243.303 1.267 0 50 BDAA O=C1COc2ncc(Br)cc2N1 5588957 UTPFXZJAASMEDW-UHFFFAOYSA-N 229.033 1.175 0 50 BDAA in-vitro CN(C)CCCOc1ccccc1CO 12370630 KEQGOXOOPXJVFM-UHFFFAOYSA-N 209.289 1.509 0 50 BDAA in-vitro CC(C)(C)C(=O)Nc1ccc(C(=O)O)cn1 14400909 QCCYRUYZQOXLGV-UHFFFAOYSA-N 222.244 1.764 0 50 BDAA in-vitro N[C@@H](CSCc1ccccc1)C(=O)O 404298 GHBAYRBVXCRIHT-VIFPVBQESA-N 211.286 1.332 0 50 BDAA biogenic,in-vivo Cc1cccc(C(=O)NC2CCN(C)CC2)c1 16604981 LWROAYFZHCYIAW-UHFFFAOYSA-N 232.327 1.819 0 50 BDAA Cc1cc(=O)[nH]c(N(C)Cc2ccccc2)n1 18210112 AHLFCCKMLWADDN-UHFFFAOYSA-N 229.283 1.715 0 50 BDAA COc1cccc(Nc2nc(=O)[nH]nc2C)c1 19911809 JNXLNVFXGAVVJT-UHFFFAOYSA-N 232.243 1.226 0 50 BDAA O=C(O)[C@@H](F)[C@@H]1CCN(Cc2ccccc2)C1 159682078 GSTXIWSFBHXILL-NEPJUHHUSA-N 237.274 1.931 0 50 BDAA CCC(C)(CC)NC(=O)[C@@H]1CCNC(=O)C1 122281029 JOIBZIKWUXJSKG-SECBINFHSA-N 226.320 1.208 0 50 BDAA C[C@@H]1CN(C)c2ccccc2CN1CC(=O)O 237499542 RCDORLOCZVTPQM-SNVBAGLBSA-N 234.299 1.412 0 50 BDAA C=CC(=O)N1CCC(C2(C(=O)O)CCC2)CC1 1857786848 GQMMHCUCJGTAAQ-UHFFFAOYSA-N 237.299 1.666 0 50 BDAA Cn1cc(CO)c(-c2ccc3c(c2)OCO3)n1 864537753 MCVGUAYTKKXEQZ-UHFFFAOYSA-N 232.239 1.308 0 50 BDAA COC(=O)c1cc(C(=O)c2ccco2)c[nH]1 1772715390 KIWHIZKQEUXJGR-UHFFFAOYSA-N 219.196 1.625 0 50 BDAA OC1[C@H]2CCC[C@H]1CN(Cc1ccncc1)C2 136225947 KXIWUSGBHHVESJ-STQMWFEESA-N 232.327 1.674 0 50 BDAA O=C(Cn1cncn1)c1cc(F)ccc1F 37340869 TYSGXZUZAJOVML-UHFFFAOYSA-N 223.182 1.439 0 50 BDAA in-vitro CC[C@@H](O)CN1C(=O)C[C@](C)(CC(C)C)C1=O 156853485 LQRHWZILVBKDAZ-MFKMUULPSA-N 241.331 1.569 0 50 BDAA OC[C@H]1CCCN1C[C@@H]1CCCC1(F)F 336144598 GYGPZKMKPGLRHK-VHSXEESVSA-N 219.275 1.879 0 50 BDAA Cc1c[nH]nc1-c1cnc(N(C)C)nc1C 2325790271 AWQRFKXMIOOVCR-UHFFFAOYSA-N 217.276 1.550 0 50 BDAA O=C(O)[C@@H]1C[C@H]2CC[C@@H]1N(C(=O)c1ccco1)C2 2325799744 VSMHSMWXUMCZHJ-BBBLOLIVSA-N 249.266 1.605 0 50 BDAA Nc1ccc(N2CCCC2)c(C(=O)O)c1 73863 TVZSCEWHFAKJOE-UHFFFAOYSA-N 206.245 1.567 0 50 BDAA CCN(CC)S(=O)(=O)c1ccccc1 156864 FZIFUJULXRFHBB-UHFFFAOYSA-N 213.302 1.717 0 50 BDAA O=C(O)[C@@H]1CC(=O)N(Cc2ccc(F)cc2)C1 161828 IYAFJFDPMVQTJO-SECBINFHSA-N 237.230 1.259 0 50 BDAA COC(=O)CCC(=O)Nc1ccc(C)cc1 185355 CYAZPJCQYPSCLM-UHFFFAOYSA-N 221.256 1.887 0 50 BDAA NC(=O)c1cc2cc(Cl)ccc2oc1=O 273882 JJALPYSRHDYYBA-UHFFFAOYSA-N 223.615 1.545 0 50 BDAA CCC1=NN(C(C)=O)[C@@](O)(c2ccccc2)C1 329601 IVJHAKDHCZCGEK-ZDUSSCGKSA-N 232.283 1.850 0 50 BDAA Cc1ccc(NS(=O)(=O)N2CCCC2)cc1 381894 RGUBNIUWXYNQNX-UHFFFAOYSA-N 240.328 1.748 0 50 BDAA Cn1cc(CNC(=O)C2CCCCC2)cn1 1055088 NGYBIOORHWVZAL-UHFFFAOYSA-N 221.304 1.617 0 50 BDAA CN1C(=O)O[C@](C)(c2ccccc2)C1=O 2044415 ZKTHIBXNLHSVCK-LLVKDONJSA-N 205.213 1.510 0 50 BDAA CCCCNC1=NN(CC(F)(F)F)C(=O)C1 2171650 MNGTYKFWLFEJRS-UHFFFAOYSA-N 237.225 1.484 0 50 BDAA CCn1nc(C(=O)O)c2ccccc2c1=O 3272776 FFEQVFZHBLPYNH-UHFFFAOYSA-N 218.212 1.115 0 50 BDAA in-vitro Nn1cnc2sc3c(c2c1=O)CCCCC3 3886371 BSQFGRVXNDXPFX-UHFFFAOYSA-N 235.312 1.441 0 50 BDAA Cc1cccc(C(=O)NC[C@H](C)CN(C)C)c1 4698870 ALDZUVUHWMYTKA-LBPRGKRZSA-N 234.343 1.923 0 50 BDAA C[C@H]1CNCC[C@H]1NC(=O)OC(C)(C)C 6780197 LHSNRJGZDUFKQT-DTWKUNHWSA-N 214.309 1.509 0 50 BDAA c1ccc(CNCC2CCNCC2)cc1 10434617 NIJBXLYZZSJXFU-UHFFFAOYSA-N 204.317 1.776 0 50 BDAA CCSc1nc2ncc(C(C)=O)c(C)n2n1 9184551 YTDQAKAQVJPCRI-UHFFFAOYSA-N 236.300 1.747 0 50 BDAA Cc1cc(C(F)(F)F)cc(S(N)(=O)=O)c1 114650943 QRUPDYDFMZFFAS-UHFFFAOYSA-N 239.218 1.661 0 50 BDAA O=C(NCCCN1CCOCC1)C1CCCC1 20160328 SEHUYQQBPKNPMF-UHFFFAOYSA-N 240.347 1.015 0 50 BDAA Cc1nc(N)ccc1-n1ncc2cccnc21 65394870 RZPYMPXBGUCDKS-UHFFFAOYSA-N 225.255 1.706 0 50 BDAA c1ccc2c(c1)CCO[C@H]2Cn1cnnc1 65380679 PWBYTOVWMKMVSD-LBPRGKRZSA-N 215.256 1.592 0 50 BDAA CC(C)(C)OC(=O)NC[C@H]1C[C@H]2CC[C@H]1NC2 307356192 UZOVFHUCEDNGOP-GMTAPVOTSA-N 240.347 1.899 0 50 BDAA CC[C@]1(C(=O)O)CCCN1C(=O)C(C)(C)OC 230928652 FGWPTPQNVSQRDQ-GFCCVEGCSA-N 243.303 1.267 0 50 BDAA c1snnc1CN1CCC[C@H]2OCC[C@H]21 253429092 OJWJLGLYDRABEZ-NXEZZACHSA-N 225.317 1.291 0 50 BDAA Cc1cc(NC(=O)c2cccnc2C(=O)O)no1 2555911 WKVNXKKXYJYPCW-UHFFFAOYSA-N 247.210 1.329 0 50 BDAA COc1cc2c(c(OC)c1OC)[C@H](C)NCC2 4566086 VMFUYWSNWQYUTG-QMMMGPOBSA-N 237.299 1.919 0 50 BDAA biogenic,in-vitro Cc1cnn(-c2cc(-c3cc[nH]n3)ncn2)c1 32573449 FQHGWIQNOVJXRX-UHFFFAOYSA-N 226.243 1.361 0 50 BDAA O=C(Cc1cccnc1)NC[C@H]1CCCOC1 330720520 WVYDTXKDXNZROU-GFCCVEGCSA-N 234.299 1.167 0 50 BDAA O=C(O)[C@@H]1CC[C@@](O)(c2ccccc2)C1 217901019 XYSFWCWXJQTOPP-SKDRFNHKSA-N 206.241 1.759 0 50 BDAA COC(=O)C[C@H]1C(=O)C[C@@]2(C)CC[C@@]1(O)C2 216472101 SRWXZSIKMZFEDP-XXILOJSOSA-N 226.272 1.060 0 50 BDAA CCc1nc(C)c(C(=O)N[C@@H](C)C(=O)O)s1 261591383 VDQHZLDTTOTHBF-LURJTMIESA-N 242.300 1.217 0 50 BDAA NCCCCn1cc(Br)ccc1=O 33513375 IQFYFTDFVNGQMZ-UHFFFAOYSA-N 245.120 1.350 0 50 BDAA COc1ccc(N(C(=O)CN)[C@@H](C)C2CC2)cc1 237248137 RCPSFJYGKORFBJ-JTQLQIEISA-N 248.326 1.785 0 50 BDAA O=C(c1ccsc1)N1CCO[C@H](CF)C1 335213231 GQEZQRBWZDQNQH-SECBINFHSA-N 229.276 1.559 0 50 BDAA CCOC(=O)[C@H](C)N1C[C@@H](C)C[C@H](C)C1 41362852 PFPWKIBAQQJFLR-DCAQKATOSA-N 213.321 1.916 0 50 BDAA Cc1occc1C(=O)N1C[C@@H](F)C[C@H]1CO 335703999 GLQXCBMLYVMEAD-IUCAKERBSA-N 227.235 1.133 0 50 BDAA CCN1CCC[C@@H]1Cn1cc(-c2ncc[nH]2)nn1 91254357 ZJLCKZMGCPSPLV-SNVBAGLBSA-N 246.318 1.153 0 50 BDAA CC(C)OCCC(=O)Nc1nncs1 298300453 BGRDMCVBCWDUMK-UHFFFAOYSA-N 215.278 1.292 0 50 BDAA C1CN(c2noc(C3CC3)n2)C[C@]2(C1)CCNC2 534641417 NGFFERCAHVGDAM-CYBMUJFWSA-N 248.330 1.527 0 50 BDAA CCCCNC(=O)NC[C@@]1(N)C[C@H]2CC[C@H]1C2 725254857 HDIOQIVXNKMTFC-GVXVVHGQSA-N 239.363 1.603 0 50 BDAA Cc1ncc(CN(C)CC2(CO)CCC2)cn1 828685971 LVDAXURWZVNMFC-UHFFFAOYSA-N 235.331 1.379 0 50 BDAA C=CC(=O)N1CCOc2cc(C)ccc21 820436712 IYHFBFHHXAJWTA-UHFFFAOYSA-N 203.241 1.906 0 50 BDAA N[C@H](C1CCCCC1)C1(O)CCNCC1 958527895 HXODNHKBYNLREV-LLVKDONJSA-N 212.337 1.009 0 50 BDAA CNS(=O)(=O)N(C)[C@@H](C)c1ccc(F)cc1 279150114 AHPHHKDKRUKDMC-QMMMGPOBSA-N 246.307 1.283 0 50 BDAA O=c1cccnn1Cc1ccc(Cl)cc1 195421949 HAWXNKQKVRADEO-UHFFFAOYSA-N 220.659 1.945 0 50 BDAA C=CC(=O)N1CCC[C@@H]2[C@H](O)C(C)(C)[C@@H]21 693071617 BQYNKIKVIFTURS-GDPRMGEGSA-N 209.289 1.180 0 50 BDAA COc1ncnc(OC)c1Br 330909 XBALMYGYANOULM-UHFFFAOYSA-N 219.038 1.256 0 50 BDAA in-vitro Cc1conc1CNc1ncnc(C)c1F 708289464 MSVNTLBLRQPBOE-UHFFFAOYSA-N 222.223 1.833 0 50 BDAA COC(=O)CCc1ccc(C(=O)OC)cc1 2522775 MLKXCCLYRPKSBM-UHFFFAOYSA-N 222.240 1.579 0 50 BDAA in-vitro C[C@@H]1[C@@H](C(=O)N(C)c2cnn(C)c2)C1(F)F 335005084 SMLGOISHFJWKJD-SVRRBLITSA-N 229.230 1.284 0 50 BDAA O=Cc1ccc(-c2ccc3nc[nH]c(=O)c3c2)o1 142248140 BHLAFAUALUGNSA-UHFFFAOYSA-N 240.218 1.996 0 50 BDAA CC(C)CC[C@H]1CCCCN1C(=O)CN 122585337 IJKWAVACBPUWTR-LLVKDONJSA-N 212.337 1.762 0 50 BDAA COc1cccc(-n2cccn2)c1C=O 1775956500 HNOQJGLLZXZNBR-UHFFFAOYSA-N 202.213 1.693 0 50 BDAA CNC(=O)Oc1cccc2c1OC(C)(C)[C@@H]2O 5455583 RHSUJRQZTQNSLL-SNVBAGLBSA-N 237.255 1.609 0 50 BDAA endogenous,in-man CCN(CC)C(=O)c1cc(N)c(O)c(OC)c1 15106034 XAZAMYBDLUVUJZ-UHFFFAOYSA-N 238.287 1.465 0 50 BDAA CCN1CCN(C(=O)c2cc(C)oc2C)CC1 16580553 KKUUYRKHJZJYSU-UHFFFAOYSA-N 236.315 1.674 0 50 BDAA Cc1cnc(NN)nc1-c1cccs1 202387796 UETVEBNIPOFRGP-UHFFFAOYSA-N 206.274 1.799 0 50 BDAA COC(=O)[C@@H]1C[C@@H](F)CN1C(=O)OC(C)(C)C 12359475 METPQQHVRNLTRX-SFYZADRCSA-N 247.266 1.507 0 50 BDAA in-vitro Cc1nnc(N[C@H](C)c2nn(C)cc2O)nc1C 1875288040 LNXAYETUIXNBIG-MRVPVSSYSA-N 248.290 1.101 0 50 BDAA CCSCCN[C@@H](C)c1n[nH]c(C)n1 379585938 QEDPNDIWDOJTKE-ZETCQYMHSA-N 214.338 1.517 0 50 BDAA CCOc1ncccc1-c1nc(COC)n(C)n1 2100555573 XSBQFTKAQYCHCJ-UHFFFAOYSA-N 248.286 1.422 0 50 BDAA O=c1[nH]c(O)nc2nc(-c3ccccc3)cnc12 331380 ZXXJZGLHZHPGGH-UHFFFAOYSA-N 240.222 1.086 0 50 BDAA N=c1sc2cc(Cl)ccc2n1CCO 249147 UJAATLNBACNRMJ-UHFFFAOYSA-N 228.704 1.828 0 50 BDAA CCNS(=O)(=O)c1ccc(OC)c(C)c1 470622 ZEIFYZYYFAFHPP-UHFFFAOYSA-N 229.301 1.302 0 50 BDAA O=C1C[C@H](c2ccc(Cl)cc2)NC(=O)N1 2635358 NAJCDYWRLRNOTN-MRVPVSSYSA-N 224.647 1.611 0 50 BDAA CCCc1cc2c(=O)n(N)c(C)nc2s1 2749620 NMQJIFNWKSGGSX-UHFFFAOYSA-N 223.301 1.433 0 50 BDAA CCCC[C@@H](CC)COC[C@@H](O)CO 33994127 NCZPCONIKBICGS-MNOVXSKESA-N 204.310 1.573 0 50 BDAA in-vitro COC(=O)c1cc(Cl)c(NC(C)=O)cc1O 39603316 LNWKABRRGNSRPQ-UHFFFAOYSA-N 243.646 1.791 0 50 BDAA in-vitro COC(=O)[C@H](C)N1CC[C@@H](C(C)(C)C)[C@H](O)C1 253426256 PZYVGOZGLQRYAJ-HBNTYKKESA-N 243.347 1.277 0 50 BDAA O=C(O)[C@@H]1C[C@H]1C(=O)Nc1ccccc1F 4105090 UUPDSGSJUTZAKM-RNFRBKRXSA-N 223.203 1.485 0 50 BDAA O=C(Nc1ncco1)N[C@@H]1CCc2[nH]ncc2C1 159352155 VNWZERQFZAGGIG-MRVPVSSYSA-N 247.258 1.077 0 50 BDAA CC(C)CC(=O)N1C[C@@H](C)[C@H](C(=N)O)C1 335936526 QXYHJVSRTUSKIQ-RKDXNWHRSA-N 212.293 1.662 0 50 BDAA CNC[C@@H]1CCCN(C(=O)c2cc[nH]c2C)C1 237199253 BLGOWYKUFKUWEN-NSHDSACASA-N 235.331 1.395 0 50 BDAA O=C(N=c1cc[nH]cc1)N[C@@H]1CC[C@H](F)C1 336386865 DKJKYZMWBXPPAM-WCBMZHEXSA-N 223.251 1.516 0 50 BDAA CC1(C)CC(N[C@H]2C[C@H]3CCCCN3C2=O)C1 334520552 ZWBORMJMSHKXBX-NEPJUHHUSA-N 236.359 1.918 0 50 BDAA C[C@H]1C[C@H]1Nc1nccc(-c2cnccn2)n1 450309222 RLKXFMLHSXCHST-WCBMZHEXSA-N 227.271 1.754 0 50 BDAA CCSCCNC1(C)CN(C(=O)OC)C1 380352450 VRIUJDOCINIYLF-UHFFFAOYSA-N 232.349 1.170 0 50 BDAA CCOc1cc(C)c(C)cc1S(=O)(=O)NC 41105643 BRGNCPQYXCPEFG-UHFFFAOYSA-N 243.328 1.610 0 50 BDAA CNC(=O)c1cc(Br)ccn1 95775789 MCICFBBFLFBLJW-UHFFFAOYSA-N 215.050 1.204 0 50 BDAA NC[C@H](O)CNc1ccc2ccccc2c1 95918121 NQSFWBAVWYASRQ-ZDUSSCGKSA-N 216.284 1.571 0 50 BDAA NC(=O)c1cc(F)c(Br)cc1F 98214266 QEXQXWQSPGXPDH-UHFFFAOYSA-N 236.015 1.826 0 50 BDAA CCOC(=O)c1cnc2cc(C)nn2c1 95707376 CYHHOLYDSIIKIU-UHFFFAOYSA-N 205.217 1.214 0 50 BDAA Cc1noc(CNC(=O)Cn2c(C)ccc2C)n1 604419179 CTHZIBFMKYQLMI-UHFFFAOYSA-N 248.286 1.113 0 50 BDAA C1CN(c2noc(C3CC3)n2)C[C@@]2(C1)CCNC2 534641418 NGFFERCAHVGDAM-ZDUSSCGKSA-N 248.330 1.527 0 50 BDAA CC(C)(C)OC(=O)N1CCOC[C@@](C)(O)C1 261508991 YWESQLSUICNPSE-NSHDSACASA-N 231.292 1.005 0 50 BDAA c1ccc(CCN2C[C@@H]3[C@H]4CC[C@@H](O4)[C@H]3C2)nc1 245316670 KCXQYWZYDXJTQR-BYNSBNAKSA-N 244.338 1.733 0 50 BDAA N[C@H](c1cncnc1)C1(O)CCCCCCC1 958527730 FXWJJNKUFNJMFA-GFCCVEGCSA-N 235.331 1.952 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H](N)C(C)(C)C1 82370872 DLQDCEVLPYUFGY-QMMMGPOBSA-N 214.309 1.591 0 50 BDAA in-vitro Nc1ccc(C(=O)N2CCCCC2)nc1 83985882 JARGKRKROYMNLB-UHFFFAOYSA-N 205.261 1.290 0 50 BDAA in-vitro O=C1CC[C@@H](CO[C@@H]2CCCCO2)O1 91305253 SMMDNCXOHGWGFR-WCBMZHEXSA-N 200.234 1.235 0 50 BDAA in-vitro Cc1ccc(-c2nnc3n2CCOC3)o1 583882979 AQTFZRNQFRDODN-UHFFFAOYSA-N 205.217 1.377 0 50 BDAA Cc1ncn(C)c1C(=O)NC[C@H]1CCCCO1 1857703794 RREXTWBMONFFRE-SNVBAGLBSA-N 237.303 1.027 0 50 BDAA C[C@@H](CCO)n1ccnc1-c1ncc[nH]1 1875243439 HGOGDOSRXNJWKT-QMMMGPOBSA-N 206.249 1.217 0 50 BDAA C[Si](C)(C)c1cc(Br)no1 221282793 FVMJJMZLBUOKNN-UHFFFAOYSA-N 220.142 1.982 0 50 BDAA COc1ccc(C(C)=O)cc1OC(C)=O 3125000 TWPFICFACFZUQL-UHFFFAOYSA-N 208.213 1.823 0 50 BDAA in-vitro Nc1c(Cl)cnn(-c2ccccc2)c1=O 4010648 HAKJEHJYRKVCIU-UHFFFAOYSA-N 221.647 1.468 0 50 BDAA in-vitro Cc1ccc(OCc2nnc(S)n2C)cc1 5730527 UJGSEVWOQOHWGU-UHFFFAOYSA-N 235.312 1.991 0 50 BDAA in-vitro Cc1nc(CN[C@@H](C)c2cncs2)no1 231770680 CBRHHYGDPCJGFH-LURJTMIESA-N 224.289 1.685 0 50 BDAA O=C1NC(=O)[C@](c2ccccc2)(C2CCC2)N1 129255 YFMSPNSDLBGLRF-ZDUSSCGKSA-N 230.267 1.521 0 50 BDAA in-vitro Nc1cc(Br)cc(F)c1N 2243187 OZKZRRLKJAXHQA-UHFFFAOYSA-N 205.030 1.753 0 50 BDAA in-vitro C[C@](O)(c1nc(-c2cc[nH]n2)no1)C1CCC1 1875286576 WCJFACYGKCEZIU-LLVKDONJSA-N 234.259 1.467 0 50 BDAA C1CCN(C[C@@H]2CCCN2C[C@H]2CCOC2)C1 253369261 AKKCFUTZPKSJLU-KGLIPLIRSA-N 238.375 1.583 0 50 BDAA Cc1nnc(CN(C)[C@H](C)c2cccnc2)o1 162465843 VMXGQQKMDCSBEG-SECBINFHSA-N 232.287 1.966 0 50 BDAA Cc1ccncc1CN(C)Cc1cn(C)nn1 355613979 WJPFJFMVRHPJPK-UHFFFAOYSA-N 231.303 1.151 0 50 BDAA Cc1cnc(N[C@H]2COC3(CCNCC3)C2)nc1 95364485 PBHFVBNRXZNQRJ-LLVKDONJSA-N 248.330 1.108 0 50 BDAA CC[C@@]1(O)CCN(c2ccnc(C(C)C)n2)C1 490074173 SQIGQSPFDCHJDP-CYBMUJFWSA-N 235.331 1.951 0 50 BDAA O=C(O)c1cc(N2CCCCCO2)ncn1 871593374 HMJZYXZHTCBZBD-UHFFFAOYSA-N 223.232 1.097 0 50 BDAA COc1ccccc1NC(=O)CSC(N)=O 63671 WZDOMPZYPBKCOE-UHFFFAOYSA-N 240.284 1.446 0 50 BDAA O=C(O)CSCc1nc2ccccc2[nH]1 394828 BLUMZAJRPJMXSA-UHFFFAOYSA-N 222.269 1.881 0 50 BDAA COC(=O)c1ccccc1NC(=O)[C@H]1CCCO1 476928 RBBLRGUKNBEQKE-LLVKDONJSA-N 249.266 1.591 0 50 BDAA O=C(Nc1cccc(F)c1)[C@@H]1CCCO1 6224970 DRRFRRYBYCKWLQ-JTQLQIEISA-N 209.220 1.943 0 50 BDAA O=C(O)Cn1ccc(-c2ccccc2F)n1 20417548 GNEQMLZZDIBBIU-UHFFFAOYSA-N 220.203 1.774 0 50 BDAA Cc1cnc(N(C)Cc2ccno2)nc1N(C)C 65428798 BFEPEDKJBXBYNN-UHFFFAOYSA-N 247.302 1.475 0 50 BDAA Cc1ccc(NC(=O)CN(C)C)cc1O 135178487 HLXRXEFGNHSFEE-UHFFFAOYSA-N 208.261 1.201 0 50 BDAA CC(C)(C)OC(=O)NC1(C(N)=S)CC1 118793015 GXULZLWFLXCUBB-UHFFFAOYSA-N 216.306 1.330 0 50 BDAA COC1CN(c2ccc(C(=O)O)cc2)C1 307096499 DPOYKBXSHTUZFN-UHFFFAOYSA-N 207.229 1.220 0 50 BDAA CCOc1ccc(-n2c(C)n[nH]c2=O)cc1 65382252 MYGPUXCMKLIXMW-UHFFFAOYSA-N 219.244 1.268 0 50 BDAA C[C@@H]1C[C@@H](N[C@H]2CCN(CC3CC3)C2)CN1C 252477605 RGLPTCLUYOGMCQ-KWCYVHTRSA-N 237.391 1.153 0 50 BDAA S=C(Nc1ccccc1)Nn1cnnc1 369814 RZIFSZUVDCQREY-UHFFFAOYSA-N 219.273 1.219 0 50 BDAA c1cncc(-c2nnc(-c3cccnc3)nn2)c1 809600 OLXAHCQKLVGQOG-UHFFFAOYSA-N 236.238 1.391 0 50 BDAA COCC(C)(C)C(=O)N1CC(c2ccccn2)C1 215156815 MVJORYOBRQAYLM-UHFFFAOYSA-N 248.326 1.680 0 50 BDAA CCOC(=O)[C@H](C)N1C[C@H](C)O[C@@H](C2CC2)C1 328588761 OSFXFTNHHMORHX-JBLDHEPKSA-N 241.331 1.437 0 50 BDAA CCN(CC)CCNNC1CCCCC1 71773102 LYJRMOPJOXVSOB-UHFFFAOYSA-N 213.369 1.755 0 50 BDAA CCc1nnc(Cn2ccc(C)cc2=O)o1 125606077 DIRTVHOVKWYIIW-UHFFFAOYSA-N 219.244 1.150 0 50 BDAA Cc1cc(NCCCN(C)C)n2nc(C)cc2n1 72419005 SRRQNKPDFNPTHH-UHFFFAOYSA-N 247.346 1.710 0 50 BDAA Ic1cnn(C2CC2)c1 82046635 JBWOMLVMUQFTFQ-UHFFFAOYSA-N 234.040 1.823 0 50 BDAA in-vitro CNC[C@H]1CCN(C(=O)/C=C/c2ccc(C)o2)C1 178986832 ICEPEKKWQKUPMN-BTDICHCPSA-N 248.326 1.669 0 50 BDAA Cc1nnc(CN[C@@H](CCO)C(C)(C)C)o1 181482946 SNEPBUPALKXPJL-VIFPVBQESA-N 227.308 1.265 0 50 BDAA COC(=O)c1ccc2cn(C(C)=O)nc2c1 252508738 XSEROEYGXAJDMX-UHFFFAOYSA-N 218.212 1.483 0 50 BDAA CC(C)C[C@@H]1CN(C(=O)c2cncnc2)CCO1 584903467 VWTSJVGKKFECAT-GFCCVEGCSA-N 249.314 1.364 0 50 BDAA Cc1ncsc1C(=O)Nc1cccc(CO)n1 195577483 QJAUYPBWPOMKQK-UHFFFAOYSA-N 249.295 1.591 0 50 BDAA CCCCNC(=O)N[C@H](C)c1ncccn1 1615605842 JOAYKIIDNJOHSF-SECBINFHSA-N 222.292 1.637 0 50 BDAA N[C@H]1CN(C(=O)C2CC=CC2)CC12CCC2 1615605737 BZMFYUMYZCKZTE-NSHDSACASA-N 220.316 1.292 0 50 BDAA C[C@H]1CN(C[C@@H](O)C(F)(F)F)CCCO1 225432666 RJGXMZJLYVNRMT-JGVFFNPUSA-N 227.226 1.020 0 50 BDAA O=C1C[C@H](C(=O)O)c2cc(F)ccc2N1 19088989 PXJPYWRFHOWZQA-ZETCQYMHSA-N 209.176 1.336 0 50 BDAA in-vitro CC/C(C)=C/CCN1C[C@H]2CNC[C@@]2(CO)C1 1772819039 NZQUJWWIHRXXRH-KYYFYTAESA-N 238.375 1.247 0 50 BDAA Cc1ccn(CCN2CC[C@@H](O)C[C@@H]2C2CC2)n1 1772710640 NSSOXSTWBMEGPC-ZIAGYGMSSA-N 249.358 1.427 0 50 BDAA CCOC(=O)c1cn2cc(C)ccc2n1 5728101 BFYXMAOPTOBSJZ-UHFFFAOYSA-N 204.229 1.819 0 50 BDAA in-vitro COc1cc2cc[nH]c(=O)c2cc1OC 410059 RSCNYUAUZAUCBZ-UHFFFAOYSA-N 205.213 1.545 0 50 BDAA in-vitro C[C@@H]1CC2(CCC2)CN1C(=O)c1cnn(C)c1 225460032 YKQVZZGTVXQLBO-SNVBAGLBSA-N 233.315 1.825 0 50 BDAA CN(C)CCCOc1ccc(CO)cc1 12370626 ZLCIFBOMXUAJPZ-UHFFFAOYSA-N 209.289 1.509 0 50 BDAA in-vitro C=CC(=O)N[C@H]1CCCC[C@@H]1n1cccn1 390834572 FGUXTXVIUQRBBC-QWRGUYRKSA-N 219.288 1.669 0 50 BDAA C=CC(=O)NCC(F)(F)C1(OC)CCC1 1875368031 JUODFEWVSOYPBR-UHFFFAOYSA-N 219.231 1.493 0 50 BDAA CO[C@@H]1C[C@H](c2ncc[nH]2)N(c2ncccn2)C1 888077639 MYBHXKNWAAQGGC-NXEZZACHSA-N 245.286 1.166 0 50 BDAA FC(F)COCCOc1cnc2ccnn2c1 1775990575 NMSPCDQXZIRHJK-UHFFFAOYSA-N 243.213 1.390 0 50 BDAA CN=c1[nH]ccc(Br)c1F 2332237490 MJOIAMGOWUOGNW-UHFFFAOYSA-N 205.030 1.447 0 50 BDAA CC(C)C(=O)Nc1ccc2c(c1)C(=O)NC2=O 367743 DYUBXIOBJIJGEB-UHFFFAOYSA-N 232.239 1.165 0 50 BDAA COc1ccccc1C(=O)N[C@@H](C)[C@@H]1CCCO1 1055810 BKIHSFOWRKABBI-JQWIXIFHSA-N 249.310 1.993 0 50 BDAA COc1cc(N)c(O)c(Br)c1 2509471 QOWCASMWCNULKH-UHFFFAOYSA-N 218.050 1.746 0 50 BDAA in-vitro CCc1nnc(S)n1C[C@@H]1CCCO1 2569112 CAFYJUHLIUYUDU-ZETCQYMHSA-N 213.306 1.308 0 50 BDAA Cc1cc(N)n(-c2nc3ccccc3o2)n1 3349773 BLQSSKWDMYAHCD-UHFFFAOYSA-N 214.228 1.904 0 50 BDAA CC(C)NC[C@H](O)[C@@H]1COc2ccccc2O1 3683939 OOTZYHQSEVRTER-GWCFXTLKSA-N 237.299 1.185 0 50 BDAA CCOC(=O)[C@@H]1CN(c2ccccc2)CCC1=O 4707905 SRZRBQSYAYJVBD-GFCCVEGCSA-N 247.294 1.645 0 50 BDAA Cc1cc(C)n(CC(=O)NCc2ccccc2)n1 4839593 PRILRRGKUCGYRU-UHFFFAOYSA-N 243.310 1.816 0 50 BDAA OCC1[C@@H]2CN(Cc3ccccc3)C[C@@H]12 100024347 NMJRXNUMGKZPHG-VXGBXAGGSA-N 203.285 1.357 0 50 BDAA C[C@H]1CCn2cc(Br)cc2C(=O)N1 307745450 RWWHNWAGXCAWFB-LURJTMIESA-N 243.104 1.773 0 50 BDAA C[C@H](NC(=O)CN(C)C)[C@H]1C[C@H]2CC[C@H]1C2 101757552 PEMJBKCIZAWCAG-FIQHERPVSA-N 224.348 1.489 0 50 BDAA CC(C)CN1CC[C@@H](CNC(=O)c2ccc[nH]2)C1 67834367 WNMZZWHIBKHCFE-LBPRGKRZSA-N 249.358 1.722 0 50 BDAA Cc1cc(=O)nc(-n2nc(C(C)(C)C)cc2N)[nH]1 22699169 ITIBRFCQENNQPR-UHFFFAOYSA-N 247.302 1.144 0 50 BDAA Cn1nncc1CN1CC(C)(C)[C@H]2CCC[C@@H]21 334233211 NZGKBZITHKUYCC-RYUDHWBXSA-N 234.347 1.826 0 50 BDAA C[C@H](O)Cn1ccnc1-c1ccc(C(N)=O)cc1 71752153 GDQIAEBISHUXTF-VIFPVBQESA-N 245.282 1.030 0 50 BDAA Cc1ccc(-c2noc([C@H](N)CC(C)C)n2)nn1 75796825 QXOBCPDWGWATPP-SECBINFHSA-N 247.302 1.881 0 50 BDAA CCN(CC1CC1)C(=O)c1c[nH]cc(C)c1=O 332124047 IFAHIYGUTQYFRD-UHFFFAOYSA-N 234.299 1.555 0 50 BDAA Cn1ncc(C(=O)OC(C)(C)C)c1C(=O)O 313229506 OJLBVZVOWPHOHO-UHFFFAOYSA-N 226.232 1.074 0 50 BDAA CC(C)N(C)C(=O)[C@@H](C)N(C)c1ccn(C)n1 285229034 XYPGNNKNPKVIIT-SNVBAGLBSA-N 238.335 1.112 0 50 BDAA COc1cccc([C@](C)(O)c2ncc[nH]2)c1 328579603 QSFWFPJPOUHATL-LBPRGKRZSA-N 218.256 1.674 0 50 BDAA Nn1c(S)nnc1-c1cccc(Cl)c1F 88121953 RDGIDTRBUXXEHC-UHFFFAOYSA-N 244.682 1.740 0 50 BDAA COC(=O)c1ccc(N)cc1OC(C)C 229312581 OEBRPGGWVCHZQE-UHFFFAOYSA-N 209.245 1.843 0 50 BDAA CON(C)C(=O)C(F)(F)Oc1ccccc1 261494842 LJWDGZZVZULOIG-UHFFFAOYSA-N 231.198 1.678 0 50 BDAA O=C(O)c1cnc(-c2cccc3ccnn23)cn1 534657592 YHEAAFHUFAEAPC-UHFFFAOYSA-N 240.222 1.490 0 50 BDAA CC(C)n1cnnc1[C@@H](C)NC(=O)c1cc[nH]c1 822280874 BFSFFSSMBCQMDQ-SECBINFHSA-N 247.302 1.678 0 50 BDAA C(Cc1nc(C2CC2)no1)N[C@H]1CCSC1 670439051 VEDZQBQPQMJONR-VIFPVBQESA-N 239.344 1.585 0 50 BDAA CNCc1cc(-c2ccc(F)cc2N)n[nH]1 685948833 DOFNZFDQXDSNIY-UHFFFAOYSA-N 220.251 1.517 0 50 BDAA Nc1cc(F)ccc1-c1cc(C(=O)O)n[nH]1 685949969 XYWABELKRVLLRI-UHFFFAOYSA-N 221.191 1.496 0 50 BDAA C[C@H](CN[C@H]1CCCC1(C)C)[S@](C)=O 170062598 XWDYMQYLCFKLFC-BFVZDQMLSA-N 217.378 1.922 0 50 BDAA CCC(O)(CC)[C@@H](N)c1nccs1 958528345 NITFPGLWKUHYLH-ZETCQYMHSA-N 200.307 1.694 0 50 BDAA CN(c1ncc(F)cn1)[C@@H]1CCSC1 270153530 ICBOUGJCQFLQAM-MRVPVSSYSA-N 213.281 1.557 0 50 BDAA CCCCC[C@@H](C)NC(=O)c1cnnc(O)c1 408522484 AAVFQFWAFIEQSR-SECBINFHSA-N 237.303 1.881 0 50 BDAA CC(=O)c1ccccc1N1CCOC1=O 86662546 GMVZZUQCICUXCZ-UHFFFAOYSA-N 205.213 1.846 0 50 BDAA in-vitro Cc1nn(C)c(C)c1CNCCN1CC=CCC1 279900046 VXSFXRYLKMVFGN-UHFFFAOYSA-N 248.374 1.388 0 50 BDAA c1cnc([C@H]2CCCN2Cc2cn[nH]c2)nc1 639873764 VCHSRSWWJKMQNZ-LLVKDONJSA-N 229.287 1.537 0 50 BDAA CCc1n[nH]c(NC(=O)[C@@H]2CCCO[C@@H]2C)n1 189456576 JOIMJFRHKSLFKD-HTQZYQBOSA-N 238.291 1.121 0 50 BDAA CC(=O)c1ccc(N2CC[C@@H](CCN)C2)nc1 900380870 QJTRSQFSRBLTMN-LLVKDONJSA-N 233.315 1.459 0 50 BDAA COc1cc(C(=O)C2CCOCC2)ccn1 1772812489 MBGMQMWMMYCZRM-UHFFFAOYSA-N 221.256 1.700 0 50 BDAA Cc1nc(N)nc(N[C@H](C)C(C)(C)O)c1Cl 1506405135 VBPRNLIRNYSONG-ZCFIWIBFSA-N 244.726 1.592 0 50 BDAA Cn1cc(Cn2ccnc2-c2nccs2)cn1 1875251540 SCNGJCFEIFUOQJ-UHFFFAOYSA-N 245.311 1.788 0 50 BDAA O=C(O)CNc1nc2ccccc2s1 186085 NQWYPNHFJRHOKO-UHFFFAOYSA-N 208.242 1.793 0 50 BDAA in-vitro Cc1nscc1C(=O)N1C[C@H]2CC[C@H]1CN2 335040123 DSLCQWDNHTVXMU-BDAKNGLRSA-N 237.328 1.028 0 50 BDAA O=S(=O)(C1CC1)N1CCCC12CCC2 335865822 HCTSDWOUWUCEQX-UHFFFAOYSA-N 215.318 1.497 0 50 BDAA N[C@@H](CCO)c1cccc(Br)c1 12648873 ITAZYIGUHYEVEU-VIFPVBQESA-N 230.105 1.831 0 50 BDAA in-vitro CCc1cc(N[C@H]2C[C@@](C)(O)C2)nc(C)n1 574975978 QHSXVWJVWWMKOC-KLPPZKSPSA-N 221.304 1.673 0 50 BDAA CC[C@H]1COCc2nnc(-c3cnccn3)n21 1772814818 CUANOZVHIHLMNF-QMMMGPOBSA-N 231.259 1.216 0 50 BDAA COCCNCCOc1ccc(C)cc1 16677422 DDNKCJOTHBQNFG-UHFFFAOYSA-N 209.289 1.610 0 50 BDAA CC[C@@H](C)NCCNCCN[C@H](C)CC 19365110 GSCPTGNMEGRVNR-VXGBXAGGSA-N 215.385 1.352 0 50 BDAA CC(C)=CCC12CN3CCN(CC(C3)C1=O)C2 19858333 UWFRUHNXTVTSAA-UHFFFAOYSA-N 234.343 1.159 0 50 BDAA O=C(O)[C@@H]1CC=CC[C@H]1C(=O)Nc1ccccn1 398303 NAAOFYSESODFQG-NXEZZACHSA-N 246.266 1.687 0 50 BDAA O=C(O)CCCCN1C(=O)c2ccccc2C1=O 2030829 VVYAIXIPOVUMQD-UHFFFAOYSA-N 247.250 1.538 0 50 BDAA in-vitro OCCOc1c(F)c(F)c(F)c(F)c1F 2556850 NPVVUYMVRISVGK-UHFFFAOYSA-N 228.116 1.753 0 50 BDAA in-vitro C=CC(=O)N1CC[C@H](CC(F)(F)F)C1 888098797 UMQBVILIELTWIF-SSDOTTSWSA-N 207.195 1.973 0 50 BDAA CN(C)c1noc([C@@H]2C[C@H]2c2ccncc2)n1 2325772430 SBCHYOUXSYYDLC-VHSXEESVSA-N 230.271 1.802 0 50 BDAA CCC(=O)n1nc(-c2ccco2)nc1N 215376 SSIKEWYCCRNSDY-UHFFFAOYSA-N 206.205 1.171 0 50 BDAA Cc1ccccc1C(=O)NC[C@@H](C)CN(C)C 2828147 WQPOHJZYJWVOTB-LLVKDONJSA-N 234.343 1.923 0 50 BDAA CNC(=O)[C@H](C)Oc1ccccc1OC 8290447 HIPDPHJLHRXORS-QMMMGPOBSA-N 209.245 1.209 0 50 BDAA C[C@H](NC(=O)CN(C)C)[C@@H]1C[C@H]2CC[C@H]1C2 101757543 PEMJBKCIZAWCAG-BJDJZHNGSA-N 224.348 1.489 0 50 BDAA C[C@@H](Cc1ccccn1)N(C)Cc1ncc[nH]1 65429742 KFNOHILNHWFVBG-NSHDSACASA-N 230.315 1.868 0 50 BDAA CCO[C@@H]1C(=O)NC(=O)N1Cc1ccccc1 367637 FUQZCDCFSMSNBP-LLVKDONJSA-N 234.255 1.101 0 50 BDAA in-vitro C[C@H](CN(CCO)CCO)c1ccccc1 757406 LNWIEZWDWNOFEQ-GFCCVEGCSA-N 223.316 1.077 0 50 BDAA C[C@H](CC(=O)O)N1C(=O)c2ccccc2C1=O 37453860 XGMBQBFMNKULBV-SSDOTTSWSA-N 233.223 1.146 0 50 BDAA Cc1ccc(N2CCN(CCCN)CC2)cc1 39274794 QGDYQOBBDRREIR-UHFFFAOYSA-N 233.359 1.466 0 50 BDAA COc1ccc(S(=O)(=O)N(C)C)cc1F 32498069 CVAJPCCBWPBYJC-UHFFFAOYSA-N 233.264 1.085 0 50 BDAA O=C(O)[C@@H]1C[C@@H]2CCCC[C@H]2N1c1ncccn1 238851176 FRLOYHRLDJWDJX-AXFHLTTASA-N 247.298 1.699 0 50 BDAA in-vitro CN(Cc1ccc(F)cc1)C(=O)c1ccnn1C 195213689 SRARQUZSTUNLLW-UHFFFAOYSA-N 247.273 1.831 0 50 BDAA CN1CCC(C(=O)c2ccccn2)CC1 137677446 ZBDSRITXBDNYMT-UHFFFAOYSA-N 204.273 1.606 0 50 BDAA [O-][n+]1cccc2c(C(F)(F)F)c[nH]c21 238790024 KOGQPSXCWSCYHK-UHFFFAOYSA-N 202.135 1.820 0 50 BDAA CO[C@@](C)(CNC(=O)[C@H]1CCCO1)C1CC1 239366967 AHBDOZUFGMVACU-PWSUYJOCSA-N 227.304 1.097 0 50 BDAA CS(=O)(=O)c1ccc(Cl)cc1F 97756687 HWZSMCSCMSDYFG-UHFFFAOYSA-N 208.641 1.883 0 50 BDAA COC(=O)c1c(O)ccnc1Br 97756855 REGHJGYBDFAKST-UHFFFAOYSA-N 232.033 1.336 0 50 BDAA Cc1nc2c(c(N3C[C@@H](C)[C@@](C)(O)C3)n1)CCC2 91651013 TVVOPDWGAGILEW-OTYXRUKQSA-N 247.342 1.481 0 50 BDAA COC(=O)/C=C/[C@@H]1C=CC(O)=C(OC)C1 253532990 HBFPIDWWUXJNAA-JQTRYQTASA-N 210.229 1.708 0 50 BDAA CC1(C)[C@H](O)[C@@H]2[C@H]([C@H]1O)[C@H]1CC[C@H]2C12CC2 257357582 OYRJWIPDVAFXIO-ZZLGJBLRSA-N 222.328 1.800 0 50 BDAA O=c1c(-c2ccccc2)c(O)nc2n1CCS2 252485717 HCEMPCSXVOJCEJ-UHFFFAOYSA-N 246.291 1.722 0 50 BDAA O=C(C[C@H]1C[C@H]2CC[C@H]1C2)N1CC[C@@H](O)C1 250860751 QDYFZXOIVXSZJM-NNYUYHANSA-N 223.316 1.406 0 50 BDAA c1ccc(Cc2nnc3n2CCNCC3)cc1 299767361 KFTASHNEWORFNQ-UHFFFAOYSA-N 228.299 1.015 0 50 BDAA CN1CC[C@@](Cc2ccccc2)(C(=O)O)C1=O 390822138 KBCMAFCOTKGLPA-ZDUSSCGKSA-N 233.267 1.162 0 50 BDAA CC(C)(C)OC(=O)N1[C@H]2CC[C@H]1[C@@H](F)[C@@H](O)C2 169804863 PNYPYVVSZDGBSI-AATLWQCWSA-N 245.294 1.857 0 50 BDAA in-vitro COC(=O)c1cccc([C@H]2C[C@H](N)C2)c1 1772717606 PTMFRFDLLVZJFY-XYPYZODXSA-N 205.257 1.678 0 50 BDAA CCOC[C@@H](C)OC(=O)c1cnn(C)c1 190687242 JSBKEYQSTMIJDI-MRVPVSSYSA-N 212.249 1.002 0 50 BDAA C=CC(=O)N1CCCC[C@H]1Cn1cccn1 1616033991 UHVBQUMHCLFDDU-NSHDSACASA-N 219.288 1.450 0 50 BDAA Cc1c[nH]nc1CN1C[C@@H](N)C2(CCC2)C1 1775962148 VPBZMJJFYZTAPF-LLVKDONJSA-N 220.320 1.031 0 50 BDAA Cc1nc(NC(=O)CCC(=O)O)sc1C 278016 JXKCUPZVQVCDTB-UHFFFAOYSA-N 228.273 1.563 0 50 BDAA in-vitro C[C@@H]1CC(=O)Nc2ccc(C(=O)O)cc2N1 169054352 IFGHTPMYTIIOAF-ZCFIWIBFSA-N 220.228 1.527 0 50 BDAA CC1(C)COC[C@H]1NC(=O)c1cc(F)c[nH]1 335153988 VUPWOWXXCYXOPF-SECBINFHSA-N 226.251 1.309 0 50 BDAA CN1C(=O)C[C@@H](C(=O)O)[C@H]1c1ccccc1 13727328 OWKGDEDCXQCCSO-MWLCHTKSSA-N 219.240 1.291 0 50 BDAA in-vitro CC(C)(C)OC(=O)NCC12CC(C1)[C@H](N)CO2 1875388663 LFCVZGHHAARLLH-NBBOBHDQSA-N 242.319 1.017 0 50 BDAA C[C@@H]1CN(C(=O)OC(C)(C)C)CCC1=O 21298357 VWSBNWIPICCWAM-MRVPVSSYSA-N 213.277 1.832 0 50 BDAA in-vitro Cc1cnc([C@@H](C)NC(=O)c2cncc(O)c2)[nH]1 1857686695 CJXRAHYPLHVCHC-MRVPVSSYSA-N 246.270 1.310 0 50 BDAA O=C(NC[C@H]1CCCCC1=O)c1ccco1 5770336 LABWMUUYMOKXGR-SECBINFHSA-N 221.256 1.769 0 50 BDAA COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C 19594074 BYZKBWPZYGLLTA-UHFFFAOYSA-N 239.271 1.120 0 50 BDAA N=C1NC(=O)/C(=C\c2ccc(O)cc2)S1 4473160 YBHQCJILTOVLHD-VMPITWQZSA-N 220.253 1.531 0 50 BDAA CC(=O)Nc1nc2ccc(N)cc2s1 175321 QYCAVTLNCHRGHB-UHFFFAOYSA-N 207.258 1.837 0 50 BDAA in-vitro Cc1cc(C(=O)O)c2c(C)nn(C)c2n1 4294519 RDFKCZQFWJDUEX-UHFFFAOYSA-N 205.217 1.283 0 50 BDAA in-vitro Cc1oncc1I 4277305 NFLDXKDDDKVRSN-UHFFFAOYSA-N 208.986 1.588 0 50 BDAA in-vitro COc1ccc2nc(CCC(=O)O)[nH]c2c1 13471225 BERQTZASCMALML-UHFFFAOYSA-N 220.228 1.589 0 50 BDAA in-vitro Nc1cccc(Cn2ccccc2=O)c1 19397535 IRWBZMWYZZXIEH-UHFFFAOYSA-N 200.241 1.479 0 50 BDAA in-vitro CNc1ccccc1CNCc1nonc1C 902640486 AYBOWNMCGPHYJI-UHFFFAOYSA-N 232.287 1.710 0 50 BDAA CCc1noc(CCC(=O)N2CCCC2)n1 1875314428 XOPXWNHLCCKBKV-UHFFFAOYSA-N 223.276 1.187 0 50 BDAA C=CC(=O)N1CCO[C@@](CC)(C(F)(F)F)C1 1875366624 BTETWBRHYZWATQ-SECBINFHSA-N 237.221 1.742 0 50 BDAA C=CC(=O)NCc1cn(C)c2ccccc12 1775997106 ABFFZPCRXDBTAI-UHFFFAOYSA-N 214.268 1.981 0 50 BDAA CC1(C(=O)N2C[C@@H]3CCC[C@H](C2)N3)CCCC1 335716586 OEFQQLYAHMKMBB-TXEJJXNPSA-N 236.359 1.920 0 50 BDAA C[n+]1ccc(COc2ccc(C=O)cc2)cc1 337636 YFALSNBKAJLMLG-UHFFFAOYSA-N 228.271 1.903 0 50 BDAA CC[C@@H](C(=O)OC)N(C)C(=O)c1ccccn1 2325764905 WPHYFKUEVWCCTL-JTQLQIEISA-N 236.271 1.105 0 50 BDAA O=C(c1ccc(-c2cn[nH]c2)cn1)N1CCCC1 864393627 PVKDHESRLPPJHY-UHFFFAOYSA-N 242.282 1.708 0 50 BDAA C[C@@H](Oc1ccc2ccc(=O)oc2c1)C(=O)O 133272 IUZWIMVGNUDMDH-SSDOTTSWSA-N 234.207 1.645 0 50 BDAA biogenic COc1ccc(CCNC(=O)CC(C)=O)cc1 292959 BSJVSSYHQDGLFI-UHFFFAOYSA-N 235.283 1.333 0 50 BDAA c1coc(-c2nnc3n2CCSCC3)c1 2356135478 GSJDSGVJCWOZHA-UHFFFAOYSA-N 221.285 1.827 0 50 BDAA CCOc1cc([C@H](N)CC(=O)O)ccc1OC 3651468 JTQCVSLHXUMLGF-SECBINFHSA-N 239.271 1.568 0 50 BDAA Cn1cnnc1SCC(=O)c1cccs1 3464345 QOZUNAKVQHGJHC-UHFFFAOYSA-N 239.325 1.852 0 50 BDAA C[C@H](CN1C[C@@H](C(=O)O)CC1=O)c1ccccc1 8732557 PLFKPSVQQAHHQS-PWSUYJOCSA-N 247.294 1.723 0 50 BDAA CCc1ccc(Nc2nncc(O)n2)cc1 8915113 ZEZZRCMSJOZZMZ-UHFFFAOYSA-N 216.244 1.883 0 50 BDAA CN1CCN(C[C@@H]2C[C@H]3C=C[C@H]2C3)CC1 100413440 YKTHGYYNOLBWBL-AVGNSLFASA-N 206.333 1.446 0 50 BDAA O=C(O)CSc1ncc(Cl)cn1 26441018 OVPWHZMGKSVTOT-UHFFFAOYSA-N 204.638 1.307 0 50 BDAA O=C(C1[C@@H]2CCC[C@@H]12)N1CC[C@H](N2CCCC2)C1 248339026 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O=C(O)c1cc(OC(F)F)cc(F)n1 263624239 OODOXJHKASGDRW-UHFFFAOYSA-N 207.107 1.520 0 50 BDAA COC[C@@H]1CCN(C(=O)C2[C@@H]3CCCC[C@@H]23)C1 358478135 NBWCYGKZLAGTSZ-IJLUTSLNSA-N 237.343 1.918 0 50 BDAA Cc1cccnc1[C@@H](C)NC(=O)N1CCOCC1 534576166 WFEYUVYJSHSVMG-LLVKDONJSA-N 249.314 1.493 0 50 BDAA Cc1nc(CN2CCO[C@H](C3CC3)C2)n(C)c1C 670439977 JBRVMVSAHNDFBI-ZDUSSCGKSA-N 249.358 1.648 0 50 BDAA Cc1[nH]ccc1C(=O)NCc1noc(C2CC2)n1 670470298 JKRLZIMEGQCKRN-UHFFFAOYSA-N 246.270 1.514 0 50 BDAA CCC[C@@H]1CCCCN1C(=O)[C@H](C)C(=O)O 165647152 GIXVRHJKLQWEFI-VHSXEESVSA-N 227.304 1.888 0 50 BDAA CC(=O)N1CCC(N[C@@H]2COC(C)(C)C2)CC1 396825019 ZWCRUWDTZUXCGK-LBPRGKRZSA-N 240.347 1.154 0 50 BDAA Cc1cc(C(=O)Nc2nccn2C)cc(C)n1 1337318304 MDJLRWQCMLIZSU-UHFFFAOYSA-N 230.271 1.684 0 50 BDAA COc1cc(C(=O)NC2(C(=O)O)CC2)ccc1C 203649959 VTVSQSWAZKSNHT-UHFFFAOYSA-N 249.266 1.351 0 50 BDAA CCN(C)c1ccnc(N[C@@H](C)C(C)(C)O)n1 1506405232 IZLQXLZWPPAMSX-VIFPVBQESA-N 238.335 1.504 0 50 BDAA O[C@@H](Cc1cnccn1)c1ccccc1 1494968 GCLRAFFYSKHBNT-LBPRGKRZSA-N 200.241 1.753 0 50 BDAA in-vitro Cc1cc(=O)c2cc(N(C)C)ccc2[nH]1 8700564 XAWXYXWRJBIQPZ-UHFFFAOYSA-N 202.257 1.903 0 50 BDAA in-vitro O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)C(F)(F)F 13570983 NUFCOZJTDHUROG-UHFFFAOYSA-N 245.160 1.357 0 50 BDAA O=C(O)[C@H]1CC(=O)N(c2ccc3cc[nH]c3c2)C1 13577476 KYDHSFNGKIUPDF-VIFPVBQESA-N 244.250 1.605 0 50 BDAA COc1ccc(C(=O)O)cc1CN(C)C 16651024 QIVCVMVKKVMKCQ-UHFFFAOYSA-N 209.245 1.455 0 50 BDAA Cc1ccncc1NC(=O)CNC[C@H]1CCCO1 237758693 HBDZOHBOEITFIR-LLVKDONJSA-N 249.314 1.097 0 50 BDAA C[C@H](O)c1cccc(NC(=O)/C=C\C(=O)O)c1 6731743 FXPAPIOUHHIKAX-SLGIHZDVSA-N 235.239 1.319 0 50 BDAA CC1(C)C[C@@H]1c1noc(CC[C@@H]2CCC(=O)N2)n1 333861413 RTCLGJWRARVVLB-DTWKUNHWSA-N 249.314 1.794 0 50 BDAA Cc1cc(OCc2cnnn2C)ccc1F 336584407 OYJIUWYRDUPKFK-UHFFFAOYSA-N 221.235 1.842 0 50 BDAA CC[C@H]1CN(C(=O)OC(C)(C)C)CCN1 16123724 DXJOJUNLMJMJSN-VIFPVBQESA-N 214.309 1.605 0 50 BDAA in-vitro O=C(c1ccoc1)N1CCCN2CCC[C@@H]2C1 19745681 JPFFHALEUFGNCT-GFCCVEGCSA-N 234.299 1.590 0 50 BDAA CNC(=O)CSC[C@@H]1CC[C@@H](C)O1 252499337 RYZWTUVMZGAAHV-SFYZADRCSA-N 203.307 1.033 0 50 BDAA COc1ccc(Nc2nccc(=O)[nH]2)c(OC)c1 1281277 GTQPIAFMNTVBNC-UHFFFAOYSA-N 247.254 1.531 0 50 BDAA OCCNCc1cc(-c2cnccn2)ccc1F 2325776433 MMBNEBGAXAWDNV-UHFFFAOYSA-N 247.273 1.365 0 50 BDAA O=C(NC1CC1)c1c[nH]nc1[C@H]1CCCO1 864427680 HCPCJEOCKSRRFM-SECBINFHSA-N 221.260 1.153 0 50 BDAA COC(=O)c1cc(Cl)cc(C(=O)OC)c1 1592076 CMMPMNSOVLQGMJ-UHFFFAOYSA-N 228.631 1.913 0 50 BDAA biogenic,in-vitro CS(=O)(=O)Oc1ccc2ccc(=O)oc2c1 2995793 GWHBFIVSWGYZPX-UHFFFAOYSA-N 240.236 1.131 0 50 BDAA C[C@]1(O)C[C@]2(C)N(O)[C@H]3CCCC[C@@H]3N2O1 4863275 BNONAEFSRJRCND-UKKRHICBSA-N 228.292 1.064 0 50 BDAA Cc1nc(Cc2noc(C3CCC3)n2)no1 109513983 GNSGPODUBCSLGR-UHFFFAOYSA-N 220.232 1.619 0 50 BDAA CC[C@@]1(C(=O)N(C)[C@H]2CCSC2)CCCN1 128758785 SHZJQHOKHVQZOP-JQWIXIFHSA-N 242.388 1.483 0 50 BDAA NC(=O)C(=O)Nc1ccc(Cl)cc1Cl 2558751 QFMMVGFIMJWMIN-UHFFFAOYSA-N 233.054 1.417 0 50 BDAA CCCCN(CCCC)S(=O)(=O)N(C)C 2809885 FOYIUIUWVCYKDG-UHFFFAOYSA-N 236.381 1.695 0 50 BDAA CO[C@H]1C[C@@H](C(=N)O)N(Cc2ncccc2C)C1 330535743 SBTULJLZEKHTNC-JQWIXIFHSA-N 249.314 1.515 0 50 BDAA Cc1cnccc1CC(=O)NCc1ccc[nH]1 362365946 QOOCVFZBVHRXMR-UHFFFAOYSA-N 229.283 1.577 0 50 BDAA CS(=O)(=O)Nc1ccc(Cl)c(C(=O)O)c1 37484034 KUZKZRZCKQMYNB-UHFFFAOYSA-N 249.675 1.410 0 50 BDAA C[C@@H]1CCN(C(=O)c2cn[nH]c2)CC1(F)F 336417990 SBKKBHYSOAQATR-SSDOTTSWSA-N 229.230 1.527 0 50 BDAA COC(=O)CCCNC(=O)OC(C)(C)C 72766280 WOSTYWSKGONZPI-UHFFFAOYSA-N 217.265 1.464 0 50 BDAA in-vitro O[C@@H]1CCN(c2cccc(Br)n2)C1 44116846 WWHTZWXAZJJPRA-SSDOTTSWSA-N 243.104 1.415 0 50 BDAA COc1cc(C=O)c(C(F)(F)F)cn1 238385673 NGMGUAALWNMLJT-UHFFFAOYSA-N 205.135 1.922 0 50 BDAA O=C1Nc2ncc(Br)cc2C1(F)F 95774161 UXHLHHBQVKWZKG-UHFFFAOYSA-N 249.014 1.888 0 50 BDAA C[C@@H]1C[C@@H]1C(=O)N[C@@H]1[C@H]2CCO[C@@H]2C1(C)C 247335965 YELPXXRNEXRRFJ-NZFPMDFQSA-N 223.316 1.572 0 50 BDAA O=C([C@@H]1CCCO1)N1C[C@@H]2CC=CC[C@H]2C1 243095067 IYSNEWNFTNJBSP-SRVKXCTJSA-N 221.300 1.590 0 50 BDAA Cn1cc(CN2CCCC[C@H]2c2nc[nH]n2)cn1 182682908 WXSKVRRSZODRLT-NSHDSACASA-N 246.318 1.265 0 50 BDAA CC(C)(C)NC(=O)O[C@@H]1CCn2ccnc21 498051002 BBDVWGBOCRFMKY-MRVPVSSYSA-N 223.276 1.853 0 50 BDAA Cc1cc(CN(C)CCn2cnnc2C)no1 670465171 OXIIGVZMMPNZAE-UHFFFAOYSA-N 235.291 1.015 0 50 BDAA C[C@@H]1CN(C(=O)[C@H]2OCC[C@H]2C)C(C)(C)CO1 685939723 KVBSTPZQKWAEEC-MXWKQRLJSA-N 241.331 1.437 0 50 BDAA N[C@@H](C1CCCC1)[C@@]1(O)CCSC1 958528161 KEGQCYDURRXOQQ-VHSXEESVSA-N 201.335 1.372 0 50 BDAA CC(C)OC(=O)C1(C(=O)O)CC(F)(F)C1 95644260 WHOOVGTWUYASMU-UHFFFAOYSA-N 222.187 1.438 0 50 BDAA in-vitro Nc1ncnc(C(F)F)c1Br 217581337 KGBSXFPBUUNSDY-UHFFFAOYSA-N 224.008 1.759 0 50 BDAA F[C@H]1CCCN(c2ncnc3[nH]cnc23)C1 408224963 IVTIWAGALCIPRM-ZETCQYMHSA-N 221.239 1.291 0 50 BDAA Cc1nc(Cl)cc(N2C[C@H](C)N[C@H](C)C2)n1 583650812 BTFHMIFBYJDVGM-OCAPTIKFSA-N 240.738 1.625 0 50 BDAA C=CC(=O)NCCc1ncc(C)cc1C 689485573 KFBUXRJXYNVTCX-UHFFFAOYSA-N 204.273 1.543 0 50 BDAA Cc1nnc(CN(C)C[C@H]2CCCNC2)s1 697544894 MHSZZCBPCDTELK-JTQLQIEISA-N 240.376 1.278 0 50 BDAA NCC1CCN(C(=O)OCc2ccccc2)CC1 2585677 ABJVEAFRFGTATH-UHFFFAOYSA-N 248.326 1.994 0 50 BDAA in-vitro CCn1nccc1[C@@H](C)NCc1ccon1 1875285753 YDULMLAULRVHNE-SECBINFHSA-N 220.276 1.742 0 50 BDAA COc1ccccc1C(=O)N1CCCN(C)CC1 6698776 MWANIBNBOCUDFS-UHFFFAOYSA-N 248.326 1.473 0 50 BDAA O=C(O)c1ccc(Cl)cc1-n1cnnn1 12389576 WXHKEJFZXGUNJY-UHFFFAOYSA-N 224.607 1.014 0 50 BDAA CC(C)N(c1ccccc1N)S(C)(=O)=O 169725148 UMCSUIYERPXBHB-UHFFFAOYSA-N 228.317 1.443 0 50 BDAA O=C(O)c1ccc(-n2cnnc2)cc1Cl 4342590 QCFSKUCISZXKOB-UHFFFAOYSA-N 223.619 1.619 0 50 BDAA in-vitro CNc1ccccc1CN[C@H]1CCCCNC1=O 902056670 CIMFYCUWMSSECP-ZDUSSCGKSA-N 247.342 1.487 0 50 BDAA C=CC(=O)Nc1ccc2c(c1)CN(C)CC2 1875368503 WAUWGMINGVZLNV-UHFFFAOYSA-N 216.284 1.799 0 50 BDAA CC1=CCCN(C(=O)[C@@H]2CCc3cn[nH]c3C2)C1 280648505 JNXIYAVAZKPNQF-LLVKDONJSA-N 245.326 1.693 0 50 BDAA CN1CCC[C@@H]1c1cc(C(=O)NC2CC2)n[nH]1 895476874 MSVZLMSYQLGBJI-LLVKDONJSA-N 234.303 1.069 0 50 BDAA Cc1cc(S(=O)(=O)N2CCCC2)ccc1F 79786 ODZQATHQYFFNRS-UHFFFAOYSA-N 243.303 1.919 0 50 BDAA Cc1ccc(C(=O)N[C@H]2CCSC2=O)cc1 271621 IRZBZLHRVXYWPV-JTQLQIEISA-N 235.308 1.757 0 50 BDAA Cc1ccc(C(=O)O)cc1NC(=O)[C@@H]1CCCO1 367883 GKSYTSXHEUFQLG-NSHDSACASA-N 249.266 1.811 0 50 BDAA CC(C)(C)C(=O)N[C@H](CO)c1ccccc1 408619 HSPDUBTTXOIHDK-LLVKDONJSA-N 221.300 1.882 0 50 BDAA CC(=O)N[C@@H](CSc1ccccc1)C(=O)O 1576651 CICOZWHZVMOPJS-JTQLQIEISA-N 239.296 1.368 0 50 BDAA endogenous,in-man CCCCOC[C@@H](O)CN1CCCCC1 1826831 VELFHCRDXQPIHM-LBPRGKRZSA-N 215.337 1.650 0 50 BDAA CCn1nc(C)c(Br)c1C(=O)OC 2555775 RGVRHHCTCUKRLZ-UHFFFAOYSA-N 247.092 1.761 0 50 BDAA CC(C)NC(=O)NC(=O)c1ccccc1 4839812 DPHJKZOHEWWXNA-UHFFFAOYSA-N 206.245 1.534 0 50 BDAA O=C(O)CCC(=O)OCc1ccc(F)cc1F 4950229 FMYNVFUQRYHDOH-UHFFFAOYSA-N 244.193 1.873 0 50 BDAA O=C(CN1CCCCC1)NC1CCCCC1 4993588 PJVOOCBILLACQH-UHFFFAOYSA-N 224.348 1.921 0 50 BDAA CNC(=O)[C@H](C)Oc1cc(C)cc(C)c1 8499939 KBQJBNYWPFAMNJ-JTQLQIEISA-N 207.273 1.817 0 50 BDAA Cn1cncc1-c1cccc2c1O[C@H](CN)C2 67587271 MKNDXEFCGLBYHU-JTQLQIEISA-N 229.283 1.349 0 50 BDAA C[C@H](NC(CO)CO)c1ccc2c(c1)CCCC2 65454266 UHHMFEHNOVKPEX-NSHDSACASA-N 249.354 1.569 0 50 BDAA Cc1cc(=O)c2cccc(F)c2n1CC(=O)O 26507909 RMGLUPAUJQLCCM-UHFFFAOYSA-N 235.214 1.534 0 50 BDAA CC(C)CN1CC[C@H](CNC(=O)c2ccc[nH]2)C1 67834366 WNMZZWHIBKHCFE-GFCCVEGCSA-N 249.358 1.722 0 50 BDAA CCOC(=O)C[C@@H](N)c1cc(F)ccc1F 37228293 SMUTVZQENNXIKA-SNVBAGLBSA-N 229.226 1.918 0 50 BDAA O=c1[nH]c2ccc(-c3ccncc3)cc2[nH]c1=O 32509009 NOMVIXXSZPGDPD-UHFFFAOYSA-N 239.234 1.278 0 50 BDAA C[C@H]1CN(C[C@H]2Cc3ccccc3O2)CCN1 122793354 XFGZKUBJKGYUOB-WCQYABFASA-N 232.327 1.284 0 50 BDAA O[C@H](CNCc1ccco1)C(F)(F)F 4389309 XETPXZLRQMSDLF-SSDOTTSWSA-N 209.167 1.292 0 50 BDAA COc1ccnc(N2C[C@H]3CC=CC[C@H]3C2)n1 72164783 IVYZGWVOFZBLCH-PHIMTYICSA-N 231.299 1.888 0 50 BDAA CC(C)(C)OC(=O)N1CCC[C@@H]2NCC[C@@H]21 71373413 JNZMRBKTBFPQJA-UWVGGRQHSA-N 226.320 1.748 0 50 BDAA Cc1[nH]ccc1C(=O)N1CCC[C@@H]([C@@H](C)N)C1 262563667 AYAAEUKLMZOEJE-MWLCHTKSSA-N 235.331 1.523 0 50 BDAA O=C(CC[C@H]1CCNC1)NCc1ccncc1 134475497 RVNOPICFBNVNOP-NSHDSACASA-N 233.315 1.088 0 50 BDAA CCN(CCC1CC1)c1cnc(C(=O)O)cn1 263353028 QJTCPFIZVGBFIH-UHFFFAOYSA-N 235.287 1.801 0 50 BDAA C[C@@H](N)c1ccnc(Br)c1 44138900 PTAVZIWHCHMOFY-RXMQYKEDSA-N 201.067 1.864 0 50 BDAA O=C(NCc1cc(F)ccc1F)N1CCC1 264288318 LCPONLCBHRCJLC-UHFFFAOYSA-N 226.226 1.880 0 50 BDAA COCC(=O)N[C@@H]1CCCc2ccccc21 44442398 PZXZKBQRHNDHQW-GFCCVEGCSA-N 219.284 1.827 0 50 BDAA O=C(OCc1ccccc1)[C@@H]1CC[C@@H](O)C1 95705096 RDUCOWDKAANTQZ-VXGBXAGGSA-N 220.268 1.891 0 50 BDAA in-vitro CCO[C@@H](C)C(=O)Nc1c2c(nn1C)CCC2 299283188 CZAYDBGTTPNNOP-QMMMGPOBSA-N 237.303 1.272 0 50 BDAA COCC1(CNC(=O)Cc2ccsc2)CC1 534670770 INNIUEAWGADTEV-UHFFFAOYSA-N 239.340 1.833 0 50 BDAA O=C(O)Cc1ccc2c(c1)OC(F)(F)O2 44374654 QQCFKULMRLDOEG-UHFFFAOYSA-N 216.139 1.635 0 50 BDAA in-vitro CN1[C@H]2CC[C@H]1CC(O)([C@@H](N)C(C)(C)C)C2 958527617 BJBRLCZKSLFZRV-DCAQKATOSA-N 226.364 1.348 0 50 BDAA Cc1cc(C(=O)N=c2[nH]oc(C)c2C)ns1 580933925 QUWHKIQHKNAFHY-UHFFFAOYSA-N 237.284 1.731 0 50 BDAA CC(=O)c1cccc(N(C)C[C@@H]2CCC[C@@H]2O)n1 689755300 GKCPLICTPJZKPR-AAEUAGOBSA-N 248.326 1.881 0 50 BDAA COC(=O)C[C@@H]1C(=O)N(c2ccccc2)N=C1C 100126712 XNVYDOIXJOVBJN-NSHDSACASA-N 246.266 1.588 0 50 BDAA in-vitro CCCc1nnnn1Cc1cccc(C(=O)O)c1 213269304 CMAKOPMKKQJOAT-UHFFFAOYSA-N 246.270 1.372 0 50 BDAA CC[C@@]1(C)COCCN1C(=O)c1cnc(C)cn1 408085600 BAVPKOOXCOMWFP-ZDUSSCGKSA-N 249.314 1.426 0 50 BDAA Cc1nnc(N2C[C@H](C)[C@@](O)(C(C)C)C2)s1 709900909 WXBCERRCWJCTAD-KWQFWETISA-N 241.360 1.690 0 50 BDAA O=C(O)c1c[nH]nc1-c1ccc(F)cc1 6423844 PVFRXBPKNHHXFE-UHFFFAOYSA-N 206.176 1.914 0 50 BDAA in-vitro Cc1cc[nH]c1C(=O)N[C@@H]1CCC(=O)NC1(C)C 335645948 LNUIVWHRRKRGIR-SECBINFHSA-N 249.314 1.110 0 50 BDAA COC(=O)COc1ccc(NC(C)=O)cc1 12879665 DPOLBUJUVCUNQM-UHFFFAOYSA-N 223.228 1.197 0 50 BDAA in-vitro C[C@H](C(=O)N1CC(O)C1)c1ccccc1F 156327848 HXHGEDMTXNXGKX-QMMMGPOBSA-N 223.247 1.132 0 50 BDAA O=C(CN1CCCCC1=O)N[C@@H]1C=CCCC1 158440755 RQLJNAKYMVVLNA-LLVKDONJSA-N 236.315 1.224 0 50 BDAA CC(C)C1(C(=O)N2CC(OC(F)F)C2)COC1 935532502 JARHIMRYWNHECY-UHFFFAOYSA-N 249.257 1.109 0 50 BDAA O=C(NCCc1c[nH]cn1)c1cccs1 5210313 JWNKZDQIPCKACF-UHFFFAOYSA-N 221.285 1.444 0 50 BDAA COc1ccc(CN2CCC[C@@H](CN)C2)cc1 11888385 SBHNECOLJHKHAR-ZDUSSCGKSA-N 234.343 1.866 0 50 BDAA CCOC(=O)c1cc(Br)c[nH]1 13379814 ZNKYCJKUHXQUJQ-UHFFFAOYSA-N 218.050 1.954 0 50 BDAA in-vitro Nc1ncc(Br)cc1C(=O)O 167541 IEPDTLRHISNBLB-UHFFFAOYSA-N 217.022 1.125 0 50 BDAA in-vitro Cn1c([C@@H]2CCCN2)nc2ccccc21 5409176 YIOLXYNYYMDFQD-JTQLQIEISA-N 201.273 1.998 0 50 BDAA in-vitro CCc1nc(C)cc(NCCn2cccn2)n1 253393721 VMQKTUJIPASLQU-UHFFFAOYSA-N 231.303 1.656 0 50 BDAA C=CC(=O)N(C)[C@H]1C[C@@H](OC)C12CCC2 952884528 IATMFWDPNUQAGA-VHSXEESVSA-N 209.289 1.588 0 50 BDAA O=C(NOCc1ccccc1)[C@@H]1C[C@@H]2CC[C@H]1O2 1875306363 BRACGOLWFFGJEF-YNEHKIRRSA-N 247.294 1.802 0 50 BDAA CON(C)CCN[C@H](C)Cc1ccccc1F 850478436 BCKSZCNRYKNUNN-LLVKDONJSA-N 240.322 1.840 0 50 BDAA Cc1cccc(NCN2C(=O)CCC2=O)c1C 406204 GMFIOKNXZQMWDY-UHFFFAOYSA-N 232.283 1.822 0 50 BDAA CN(C)C(=S)NC(=O)c1cccc(Cl)c1 3017597 VJZNEZSJHXIWAM-UHFFFAOYSA-N 242.731 1.916 0 50 BDAA CCN1CCN(C(=O)c2ccccc2C)CC1 4819933 FTBISSVSFPRTCE-UHFFFAOYSA-N 232.327 1.773 0 50 BDAA O=C(NCN1CCCCC1)[C@@H](O)c1ccccc1 6581767 UJHBLYCTUHELPB-ZDUSSCGKSA-N 248.326 1.280 0 50 BDAA CN1CCCN(C(=O)Cc2cccs2)CC1 6725993 UEUAQBDGTGXKGQ-UHFFFAOYSA-N 238.356 1.455 0 50 BDAA NC1CCN(CC(=O)Nc2ccccc2)CC1 8939845 GCPJCVVJLVJNTM-UHFFFAOYSA-N 233.315 1.048 0 50 BDAA O=C(NC1CC1)NC1[C@H]2[C@H]3CC[C@@H](C3)[C@H]12 246038922 RIKLPCIZJZRQEK-YIKMNZTOSA-N 206.289 1.493 0 50 BDAA C[C@H]1C[C@@H]1c1nc(Cc2ccon2)no1 225595460 SVICDIXFJRILMZ-XPUUQOCRSA-N 205.217 1.772 0 50 BDAA O=C(O)[C@@H]1CCC(=O)N(CC2CCCCC2)C1 50919608 DMTFZGIGCORRAP-LLVKDONJSA-N 239.315 1.890 0 50 BDAA C[C@@H]1CN(C(=O)[C@H]2CC[C@@H](N)C2)CC(C)(C)O1 227815056 COINJEAYFFAZPR-OUAUKWLOSA-N 240.347 1.140 0 50 BDAA CC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1C(=O)O 117569697 AYHWHPDMLFMSLP-BDAKNGLRSA-N 243.303 1.964 0 50 BDAA CC(C)CC(C)(C)C(=O)N[C@H]1CNC(=O)C1 408200466 CDLFXUOLNBEVMM-SECBINFHSA-N 226.320 1.063 0 50 BDAA CS(=O)(=O)c1ccc2c(Cl)ncnc2c1 114716741 INGQXEVXIBNUJA-UHFFFAOYSA-N 242.687 1.687 0 50 BDAA CC(C)(C)c1cc([C@@H]2NCCc3[nH]cnc32)n[nH]1 67563379 UJMHAZCPAPPUNK-LBPRGKRZSA-N 245.330 1.665 0 50 BDAA O=C(O)Cc1ccc(-n2cc(CCO)cn2)cc1 67742118 UQOKQQLHNPXZAY-UHFFFAOYSA-N 246.266 1.034 0 50 BDAA CCOC(=O)C(F)(F)[C@@H](OCC)N(C)C 33369395 WQKRWROIDBGNCS-SSDOTTSWSA-N 225.235 1.109 0 50 BDAA COc1ncc(-c2cccc(CO)c2)c(OC)n1 32547871 WAEPRGSMYXYOEJ-UHFFFAOYSA-N 246.266 1.653 0 50 BDAA C[C@@]1(C(=O)N2CCCc3n[nH]cc32)C[C@H]1F 335508727 AKTXQZYTHJGAJL-MWLCHTKSSA-N 223.251 1.437 0 50 BDAA Cn1ccnc1CN1CCC[C@@H]1C(F)F 334237301 RWFYOGMWAYWJCO-MRVPVSSYSA-N 215.247 1.650 0 50 BDAA CC(=O)NC[C@@H](C(=O)O)C1CCCCCC1 923180431 LIKBVNMFSMUPAC-LLVKDONJSA-N 227.304 1.794 0 50 BDAA CNC(=O)c1cc(C)c(OCC(=O)O)c(C)c1 263524367 JBDPXBFQKDJIHJ-UHFFFAOYSA-N 237.255 1.126 0 50 BDAA CCOC(=O)C1=C(O)COc2ccccc21 147001981 DDXHXXBEFRUFHF-UHFFFAOYSA-N 220.224 1.911 0 50 BDAA COc1cccc2c(=O)[nH]c(Cl)nc12 95930247 UBWUNMXPUUXQRB-UHFFFAOYSA-N 210.620 1.585 0 50 BDAA Cc1cc2c(cc1CN1CC[C@@H]1C(=O)O)OCO2 244718999 LUUGWUBKSQWIKW-SNVBAGLBSA-N 249.266 1.383 0 50 BDAA COC(=O)N[C@@H]1C[C@@H]2CCc3cccc(c32)[C@H]1O 257357554 OUYSRNLXKQJLGA-UFGOTCBOSA-N 247.294 1.878 0 50 BDAA CNC(=O)[C@H]1C[C@H]1c1cc(F)c(F)c(F)c1 184703399 KLCXGGPOBFFDSR-BQBZGAKWSA-N 229.201 1.953 0 50 BDAA CN[C@H](C)C(=O)N1C[C@@H](C)c2ccncc21 2325888516 ZQDUJZQAHQINHV-RKDXNWHRSA-N 219.288 1.140 0 50 BDAA CNCc1cc(-c2ccc(N(C)C)cc2)n[nH]1 725264751 UUFQWVLAYAVSCT-UHFFFAOYSA-N 230.315 1.862 0 50 BDAA C[C@@H]1C[C@@H]1C(=O)N1C[C@@H]2CN3CCCC[C@@H]3[C@H]2C1 685939517 NFLYKUNPBFDIJV-IKOXMDCHSA-N 248.370 1.585 0 50 BDAA C[C@@H]1CN(C(=O)OC(C)(C)C)CCC12CNC2 686086572 GFUHZEZABTZUTN-SNVBAGLBSA-N 240.347 1.853 0 50 BDAA COc1c(F)cccc1N1CCNCC1 82951059 WYYKKXQPHDDONO-UHFFFAOYSA-N 210.252 1.244 0 50 BDAA in-vitro C=CC(=O)NCCOCCOCCCC 167690787 PRYHNRLOAQJHFK-UHFFFAOYSA-N 215.293 1.122 0 50 BDAA COc1nc(C)nc(NCC(C)(C)O)c1C 170083817 VCGWIRWEDJPHPJ-UHFFFAOYSA-N 225.292 1.285 0 50 BDAA CN1C[C@@H](O)[C@H](n2ccnc2-c2cccs2)C1 1875240237 NJPIYLVEDHQWAW-NXEZZACHSA-N 249.339 1.459 0 50 BDAA CCc1nsc(NCC(C)(C)C(=O)NC)n1 227594958 RXWSUMBSWGFPIR-UHFFFAOYSA-N 242.348 1.285 0 50 BDAA Cc1cc(C)nc(N2CCCC[C@H]2C(=O)O)n1 12954347 JMMVIQKIKSJKFE-JTQLQIEISA-N 235.287 1.537 0 50 BDAA in-vitro CN1C(=O)C[C@@H](C(=O)O)[C@@H]1c1ccccc1 13727325 OWKGDEDCXQCCSO-KOLCDFICSA-N 219.240 1.291 0 50 BDAA in-vitro OC[C@@H]1C[C@H](F)CN1c1cnc2ccccc2n1 343982545 MYIUQIVJEAWING-UWVGGRQHSA-N 247.273 1.539 0 50 BDAA Cc1cc(=O)c2ccc3c(=O)cc(C)[nH]c3c2[nH]1 142928915 IPOUIVFZUKIUAL-UHFFFAOYSA-N 240.262 1.986 0 50 BDAA CCOC(=O)[C@H](CN)Cc1ccccc1 20580585 IIBVGXXBKONSOJ-NSHDSACASA-N 207.273 1.367 0 50 BDAA in-vitro Cc1nn(CCN(C)C)c(C)c1Br 32916920 LKVMCOCERDLAHY-UHFFFAOYSA-N 246.152 1.824 0 50 BDAA in-vitro C[C@H]1CC[C@H](NC(=O)OC(C)(C)C)CN1 32914999 NNMBHCRWGGSRBE-IUCAKERBSA-N 214.309 1.652 0 50 BDAA in-vitro COc1cc(Br)cnc1C=O 35270359 WJFAWSUSKWTMSS-UHFFFAOYSA-N 216.034 1.665 0 50 BDAA in-vitro CSc1ncc(C(=O)O)c(NC2CC2)n1 35287484 BDGOQWHUHVIPJU-UHFFFAOYSA-N 225.273 1.471 0 50 BDAA in-vitro O=C(O)c1cc(=O)cc(C(F)(F)F)o1 14001383 JGVPJIFWDKSYJL-UHFFFAOYSA-N 208.091 1.357 0 50 BDAA CCOC(=O)[C@@H]1CS[C@@H]([C@@H]2CC=CCC2)N1 169677054 JSJMOWNYJADTCQ-VWYCJHECSA-N 241.356 1.937 0 50 BDAA Nc1c(C(=O)O)cnn1-c1ccccc1F 2576780 ZHBRRQXKEBSCBS-UHFFFAOYSA-N 221.191 1.292 0 50 BDAA in-vitro Fc1cc(I)ccn1 2598036 ADPRIAVYIGHFSO-UHFFFAOYSA-N 222.988 1.825 0 50 BDAA in-vitro O[C@@H]1CCCN(CCc2ccccc2)C1 217849 JBVQWOPQNKMKGR-CYBMUJFWSA-N 205.301 1.686 0 50 BDAA Cc1ccc(N2C[C@H](C(=O)O)CC2=O)cc1 269420 LWBXWUBOAVLXAX-SECBINFHSA-N 219.240 1.433 0 50 BDAA in-vitro N[C@H](Cc1ccccc1Br)C(=O)O 2598048 JFVLNTLXEZDFHW-MRVPVSSYSA-N 244.088 1.404 0 50 BDAA in-vitro C=CC(=O)NC1CCN(c2cccc(C)n2)CC1 952831180 KMGGBEXRCIGNOW-UHFFFAOYSA-N 245.326 1.661 0 50 BDAA CCOC(CN1CCO[C@@H](C)[C@H]1C)OCC 248626197 PONWXVYXUCWJPQ-MNOVXSKESA-N 231.336 1.495 0 50 BDAA NCc1ccc(C(=O)N[C@@H]2CCCOCC2)cc1 186490025 PUELWYKMNWKIIA-CYBMUJFWSA-N 248.326 1.444 0 50 BDAA CCn1ccnc1CN(C)Cc1noc(C)n1 65435992 QBLALTICUUUUDX-UHFFFAOYSA-N 235.291 1.226 0 50 BDAA CC(C)[C@H]1CN=C(N(C)Cc2ccoc2)N1 2325771439 UCZRODCWHFFWHP-LLVKDONJSA-N 221.304 1.695 0 50 BDAA Nc1nccc(Nc2ccccc2C(=O)O)n1 333609 SOJJTFYDOCVXLS-UHFFFAOYSA-N 230.227 1.501 0 50 BDAA O=C(O)[C@H]1CCC(=O)N1Cc1ccsc1 395916 RBMSPRRZUJPNBS-MRVPVSSYSA-N 225.269 1.324 0 50 BDAA CC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)O 401363 FJGOZOLLBLTSIJ-LBPRGKRZSA-N 235.283 1.455 0 50 BDAA CN(C)CCCOC(=O)c1ccc(F)cc1 1826319 USZISWRFBXFIRG-UHFFFAOYSA-N 225.263 1.934 0 50 BDAA COC(=O)[C@@H](O)c1ccccc1Cl 2579378 ZMPGBVQQIQSQED-QMMMGPOBSA-N 200.621 1.546 0 50 BDAA in-vitro CCOc1ccc(NC(=O)NCCOC)cc1 2858211 IQTXWGBGVKXDSE-UHFFFAOYSA-N 238.287 1.853 0 50 BDAA CCOC(=O)CNc1ccc(F)cc1F 20053350 DDNPPAKCUORXGH-UHFFFAOYSA-N 215.199 1.940 0 50 BDAA C[C@@H](C1CCCCC1)n1c(CN)n[nH]c1=O 65380501 LZFIDTNDRXFOQW-QMMMGPOBSA-N 224.308 1.171 0 50 BDAA COC(=O)c1ccc(CN2CCC[C@H]2CO)cc1 23280188 XBSBBFKKDNXOBK-ZDUSSCGKSA-N 249.310 1.430 0 50 BDAA O=C(CN1CCCC1)Nc1ccc(F)cc1 527883 XUHKVJOCQINJLO-UHFFFAOYSA-N 222.263 1.860 0 50 BDAA CCOC(=O)C1=C(N)S[C@H]2CCC[C@H]12 22298987 JKYNTRZZBVMJCV-BQBZGAKWSA-N 213.302 1.635 0 50 BDAA CCSC[C@H](C)N(C)C(=O)[C@@H](N)CC 119361246 OWIILXFCLGWFDB-IUCAKERBSA-N 218.366 1.324 0 50 BDAA O=C(NCN1CCOCC1)Nc1ccccc1 31769738 WISUUQVUSLEQKO-UHFFFAOYSA-N 235.287 1.098 0 50 BDAA CCOc1ccc2c(c1)C(=O)NC(C)(C)N2 309990296 ZWAZPNCXCVVEAD-UHFFFAOYSA-N 220.272 1.977 0 50 BDAA CC[C@@H](Cn1ccnc1)NC(=O)c1cc(C)no1 71760212 GOSUUSSVVWWWKC-JTQLQIEISA-N 248.286 1.388 0 50 BDAA C[C@H]1CN(C(=O)c2cncc(F)c2)C[C@H](C)N1 153427341 MWXZRQPVYDLRDD-IUCAKERBSA-N 237.278 1.043 0 50 BDAA NC(=O)CN1CCCC[C@@H]1c1cccc(F)c1 72168287 XAJYBPWNHSQECY-GFCCVEGCSA-N 236.290 1.838 0 50 BDAA O=C(O)C1(c2ccc(F)cc2)CC(O)C1 71654941 GLMOPVQMTLKNAR-UHFFFAOYSA-N 210.204 1.303 0 50 BDAA CCOC(=O)c1cn2c(C(=O)OC)cccc2n1 220754855 FHRZKQMKTYTCAS-UHFFFAOYSA-N 248.238 1.298 0 50 BDAA COCCOc1ccc(-c2cncc(=O)[nH]2)cc1 426395933 JIJKIYPJIGTPFN-UHFFFAOYSA-N 246.266 1.462 0 50 BDAA COC(=O)c1ccc2c(c1)[nH]c(=O)n2CC1CC1 145895800 MBSBYVQXWOCKFL-UHFFFAOYSA-N 246.266 1.526 0 50 BDAA COc1ccc(F)c(N[C@@H]2CCNC2=O)c1 179049362 XEVUOZKRQYQTGZ-SECBINFHSA-N 224.235 1.135 0 50 BDAA COC1(CNC(=O)c2cnns2)CCCC1 295382100 POXPOYZQUXCUGA-UHFFFAOYSA-N 241.316 1.227 0 50 BDAA CO[C@H]1C[C@H](CO)N(C(=O)OC(C)(C)C)C1 116590991 ZYVBYRKLECISLP-BDAKNGLRSA-N 231.292 1.003 0 50 BDAA Cc1cc2c[nH]nc2cc1[C@@H]1CNCC[C@@H]1N 757214390 SEBDDRRLCRPNDR-RYUDHWBXSA-N 230.315 1.276 0 50 BDAA COC(=O)[C@H]1CN(Cc2ccccc2)CCO1 57218566 XXHMAJMVQRTGQE-GFCCVEGCSA-N 235.283 1.060 0 50 BDAA in-vitro O=S1(=O)CC[C@@H](N2CCCCCCC2)C1 408512823 IZWVSGGADVSBJF-LLVKDONJSA-N 231.361 1.440 0 50 BDAA O=C1NCC2(CCNCC2)[C@H]1c1ccccc1 82297209 TWGUXHOVQQNFJG-LBPRGKRZSA-N 230.311 1.270 0 50 BDAA in-vitro Cc1cccnc1NC(=O)C1CCOCC1 170599697 IPSHTHQDGMEGDK-UHFFFAOYSA-N 220.272 1.755 0 50 BDAA C[C@@]1(NC(=O)c2ccncn2)CCO[C@H]1C1CC1 275020740 IIDQSPPUBCPXNF-WCQYABFASA-N 247.298 1.164 0 50 BDAA O=S1(=O)NCc2ccc(Br)cc21 96032032 DGGJJLFEMYWPIT-UHFFFAOYSA-N 248.101 1.241 0 50 BDAA in-vitro O=C(c1ncc[nH]1)N1CCC[C@H](C(F)(F)F)C1 585100379 VCLVRARIDAKKCS-ZETCQYMHSA-N 247.220 1.824 0 50 BDAA Cc1cnccc1CNC(=O)[C@H]1CCCO[C@H]1C 190553228 VVQXVIOJGAWCTH-AAEUAGOBSA-N 248.326 1.821 0 50 BDAA O=C(O)CNC(=O)c1ccc(C2CCC2)cc1 192849350 BWWDCDKKEWBFRQ-UHFFFAOYSA-N 233.267 1.769 0 50 BDAA C[C@@H]1CC(C)(C)C[C@H]1NCc1ncnn1C 193139626 HMXHGGOHCJIEAH-NXEZZACHSA-N 222.336 1.729 0 50 BDAA CC(C)CC[C@@H](C)N1CCO[C@@H](CCN)C1 32503326 ZGBWYPPIBRODSV-OLZOCXBDSA-N 228.380 1.861 0 50 BDAA Cn1cc([C@@H](N=c2cncc[nH]2)C(C)(C)C)cn1 577216976 BATMITZZDIRCPI-GFCCVEGCSA-N 245.330 1.831 0 50 BDAA Cc1ccc(OCc2nnn(C)n2)cc1 200212484 UJVVYMFURPZZQK-UHFFFAOYSA-N 204.233 1.098 0 50 BDAA CCOC(=O)C(CC)(CC)C(=O)OCC 1648195 ZKBBUZRGPULIRN-UHFFFAOYSA-N 216.277 1.919 0 50 BDAA in-vitro Cc1ccccc1C(=O)N1CCNCC1 2528773 UWLVXFDJDRTPDH-UHFFFAOYSA-N 204.273 1.040 0 50 BDAA in-vitro O=C(O)CN1CCCN(c2ccccc2)CC1 116366539 NHPCMAPGYFSJGG-UHFFFAOYSA-N 234.299 1.283 0 50 BDAA Cc1ncc(C(N)=O)c(-c2ccccc2)n1 1857692656 OCLSOCOFMXSOFB-UHFFFAOYSA-N 213.240 1.551 0 50 BDAA NCC(=O)NCCCCc1ccccc1 143868054 RDRAATBZVYLILI-UHFFFAOYSA-N 206.289 1.084 0 50 BDAA O=C1C[C@H](C(=O)OC2CC2)[C@H]2CCCC[C@H]2N1 850973679 BAVIWKRKRPBHOJ-OUAUKWLOSA-N 237.299 1.387 0 50 BDAA C[C@H](NC(=O)c1ccncc1)[C@H]1CCCO1 4805800 SGNRFJFPYSQANW-GXSJLCMTSA-N 220.272 1.379 0 50 BDAA CCOC(=O)[C@H](CCOC)c1cccnc1 1772574341 YJRYLQKCMYANCA-LLVKDONJSA-N 223.272 1.765 0 50 BDAA Cn1nc(C(=O)O)cc1-c1ccccc1 5177721 ZDUDGEACIDDEPL-UHFFFAOYSA-N 202.213 1.785 0 50 BDAA C[C@H](Oc1ccc(F)cc1)C(=O)NC1CC1 12380569 CUSVRKPTLCXOON-QMMMGPOBSA-N 223.247 1.872 0 50 BDAA CN1CCN(CCC(=O)Nc2ccccc2)CC1 19590028 CRZCPGRJGKPAQX-UHFFFAOYSA-N 247.342 1.263 0 50 BDAA CC(=O)Nc1ccc(N2CCOCC2)cc1 80597 FWCIAVMWCOEWGF-UHFFFAOYSA-N 220.272 1.482 0 50 BDAA in-vitro Cc1cc(Cl)nc(Cl)c1C(N)=O 54138 FUHRWOFCZTZGQA-UHFFFAOYSA-N 205.044 1.796 0 50 BDAA in-vitro CCc1ccc(NC(=O)/C=C/C(=O)O)cc1 97756 GYUHORVVZJAIKQ-BQYQJAHWSA-N 219.240 1.828 0 50 BDAA in-vitro NC(=O)CN[C@H]1CCCC[C@@H]1Cc1ccccc1 119008384 VADYSSCVUIQVPV-KGLIPLIRSA-N 246.354 1.863 0 50 BDAA C[C@@H]1C[C@@H]1NC(=O)N1C[C@H]2[C@H]3CC[C@@H](O3)[C@H]2C1 239352633 ACVLWFYTEXCDMU-PQTSNVLCSA-N 236.315 1.214 0 50 BDAA Cc1n[nH]cc1-c1noc([C@](C)(O)C2CC2)n1 1875270398 FPVSHGKVPKUKRW-LLVKDONJSA-N 234.259 1.386 0 50 BDAA C=CC(=O)N(C)C[C@H]1CCc2nc(C)cn2C1 1875378257 YGNVAUBCIIBTFP-LLVKDONJSA-N 233.315 1.398 0 50 BDAA CN(Cc1ccco1)C(=O)Cc1cn[nH]c1 1875392431 BPRYCJSPQDLXLP-UHFFFAOYSA-N 219.244 1.204 0 50 BDAA C[C@H](NC1=NC[C@@H]2CC[C@@H](C)CN12)c1ncco1 2325801574 NTSHPMLVLACFPP-VWYCJHECSA-N 248.330 1.795 0 50 BDAA Cc1ccc(C(=O)NC(=N)N)c2cccnc12 2325840545 FOALCEPZECPCTF-UHFFFAOYSA-N 228.255 1.166 0 50 BDAA O[C@H](c1ccncc1)[C@H](O)c1ccncc1 186895 DHKSJSQSVHHBPH-VXGBXAGGSA-N 216.240 1.244 0 50 BDAA COc1ccccc1/C=C/C(=O)N1CCOCC1 460129 QMKDSAUOJVSCRZ-VOTSOKGWSA-N 247.294 1.567 0 50 BDAA c1cc(-c2nnc3scnn23)ccn1 2227205 HRBYAJQMVADJHW-UHFFFAOYSA-N 203.230 1.248 0 50 BDAA Cc1cc(C)c(S(=O)(=O)O)c(C)c1 1558861 LXFQSRIDYRFTJW-UHFFFAOYSA-N 200.259 1.859 0 50 BDAA CCN1CCN(c2ccc(C=O)cc2)CC1 2563697 UXVDOPUAJVRFDG-UHFFFAOYSA-N 218.300 1.641 0 50 BDAA COc1ncc(N)cc1Br 8698190 YWYVVGOHQBANQI-UHFFFAOYSA-N 203.039 1.435 0 50 BDAA in-vitro O=C(Nc1cccnc1)[C@H]1CCC[C@@H](C(=O)O)C1 111470377 SFLPMYUEMFGYJO-VHSXEESVSA-N 248.282 1.911 0 50 BDAA COC(=O)[C@H]1CN(C(=O)OC(C)(C)C)[C@H]1C 307346927 XCIXLYKMSJVCGF-YUMQZZPRSA-N 229.276 1.415 0 50 BDAA Cn1ccc(CN[C@@H]2CCCC[C@H]2CN)n1 124703228 DWWJRXIYRTUOAW-CMPLNLGQSA-N 222.336 1.027 0 50 BDAA CCn1c(-c2cc(C)nn2C)n[nH]c1=S 6519998 WUCCJSHJCCYRHA-UHFFFAOYSA-N 223.305 1.670 0 50 BDAA Cn1c(=O)n(Cc2ccno2)c2ccccc21 131122436 WIORQBYJTCQLJX-UHFFFAOYSA-N 229.239 1.376 0 50 BDAA Cn1cncc1C(=O)N[C@@H]1CC[C@@H](F)C1 335675946 QXEMRQYZMXYYGU-HTQZYQBOSA-N 211.240 1.041 0 50 BDAA C1CSC(CC2OCCO2)SC1 45072259 LSLOGDKFBRSTPF-UHFFFAOYSA-N 206.332 1.946 0 50 BDAA Oc1ncnc2cc(Br)cnc12 44136787 NGLZIMDUQCALAS-UHFFFAOYSA-N 226.033 1.493 0 50 BDAA Cc1cnn([C@H](C)c2cnn(C)c2)c1N 44500783 LAWMLTCMCHUAOK-MRVPVSSYSA-N 205.265 1.117 0 50 BDAA Oc1nnc2cccc(C(F)(F)F)n12 238712236 LOFNBTFUHZUJQI-UHFFFAOYSA-N 203.123 1.454 0 50 BDAA Fc1ccc2nc(Br)nn2c1 95836440 NKZLVNFWOAMUKV-UHFFFAOYSA-N 216.013 1.631 0 50 BDAA c1ccc2c(c1)C[C@@H](CN1CCOCC1)CCO2 95497986 UBXKXFKYQXMAPX-ZDUSSCGKSA-N 247.338 1.960 0 50 BDAA CS[C@@H]1CCN(C(=O)c2cc(F)c[nH]2)C1 295616831 VIUUIIBLSUFWAA-MRVPVSSYSA-N 228.292 1.731 0 50 BDAA C[C@H](C[S@](C)=O)N(C)C(=O)c1ccco1 184388467 HSNVQLHZMZGCCE-GLEZIHRCSA-N 229.301 1.119 0 50 BDAA C[C@H](Oc1cccc(F)c1)C(=O)N1CCC1 298293264 MRWSEYTUYAQACG-VIFPVBQESA-N 223.247 1.825 0 50 BDAA CC(C)(C)OC(=O)N1CC2(N)CCC1CC2 117693379 LLZODIZNEBXFNN-UHFFFAOYSA-N 226.320 1.877 0 50 BDAA COc1cc(C(F)(F)F)c(C=O)cn1 147824301 ZFCSTKUBEISMAN-UHFFFAOYSA-N 205.135 1.922 0 50 BDAA CN[C@H](C)C(=O)c1cc(OC)c2c(c1)OCO2 299817216 MPMHRFOOZMFFBD-SSDOTTSWSA-N 237.255 1.215 0 50 BDAA in-vitro C[C@@H]1CC(=O)[C@]2(C)CCCC[C@H]2S1(=O)=O 584904248 AUELPNDBQPCNSV-IEBDPFPHSA-N 230.329 1.711 0 50 BDAA CC(C)(C)OC(=O)N1[C@H]2CCC[C@@H]1C[C@@H]2O 584884022 LJZKCLOQMYZAGC-UTLUCORTSA-N 227.304 1.909 0 50 BDAA C[C@H]1CN(Cc2ncc[nH]2)C[C@]1(O)C1CCC1 1565514720 WJOBAIXLJASPDK-GXFFZTMASA-N 235.331 1.393 0 50 BDAA CC(C)(C)OC(=O)N[C@@H]1CNCC[C@@H]1F 95742817 PHKRFWRGEVHCAT-JGVFFNPUSA-N 218.272 1.211 0 50 BDAA in-vitro CCOC(=O)[C@H](CC)N1CCC[C@](C)(OC)C1 300304489 RYEGYBYUSHFDAF-AAEUAGOBSA-N 243.347 1.829 0 50 BDAA C[C@H]1CN(c2nccn3cnnc23)CC(C)(C)O1 408189793 QBJULZNJTNNXKE-VIFPVBQESA-N 247.302 1.128 0 50 BDAA CC(C)n1ccc(C(=O)N[C@@H]2CCO[C@@H]2C)n1 270713638 CYZXPCUBLQYCHZ-NXEZZACHSA-N 237.303 1.371 0 50 BDAA NCC(=O)N[C@@H]1CCCC[C@H]1Oc1ccccc1 170046682 QIASGZNIAIKFSX-CHWSQXEVSA-N 248.326 1.452 0 50 BDAA COC(=O)c1ccc(OCCC(=O)O)cc1 91304918 YKJINKFEYMPBMG-UHFFFAOYSA-N 224.212 1.327 0 50 BDAA in-vitro COC(=O)c1nc(OC)ncc1Br 91692108 SSCVAIBESXHRRL-UHFFFAOYSA-N 247.048 1.034 0 50 BDAA in-vitro CC/C=C/CCN[C@H]1CCCC[C@H]1C(N)=O 189453731 FYOCGYMPEGJKNM-LXYZTQFVSA-N 224.348 1.976 0 50 BDAA CC(C)(CO)Cn1ncc2cscc2c1=O 899353993 BEKBNWOILXRWOK-UHFFFAOYSA-N 238.312 1.477 0 50 BDAA Cc1ccnn1CCN(C)CCCn1cccn1 1529189484 OERGEOLUNMGAHA-UHFFFAOYSA-N 247.346 1.410 0 50 BDAA Cc1nsnc1C(=O)NCCc1ccncc1 1857684780 CVYDESYONOQVPW-UHFFFAOYSA-N 248.311 1.214 0 50 BDAA COCc1cc(=O)oc2cc(N)ccc12 89816 QZZLLHOMMCKWIQ-UHFFFAOYSA-N 205.213 1.522 0 50 BDAA biogenic,in-vitro CCOC(=O)C[C@@H](N)c1ccccc1OC 2582532 MWDINARLTYYEHV-SNVBAGLBSA-N 223.272 1.648 0 50 BDAA in-vitro Cc1cccc(OCc2nnc(S)n2C)c1 2518746 HZJIGTYKEDVFHA-UHFFFAOYSA-N 235.312 1.991 0 50 BDAA in-vitro CCOc1cc(CC(=O)O)ccc1OC 4237867 KNQFGVWUKMDAGO-UHFFFAOYSA-N 210.229 1.721 0 50 BDAA in-vitro COc1ccccc1NC[C@H]1CCCN1 6658196 UDHPHCCHADFXHE-SNVBAGLBSA-N 206.289 1.859 0 50 BDAA in-vitro Cc1nc2ccc(Br)cc2c(=O)[nH]1 18181860 MNYWPPKPTICBPZ-UHFFFAOYSA-N 239.072 1.994 0 50 BDAA in-vitro CC(=O)O[C@H](C)CC[C@@H](C)OC(C)=O 1719261 UNAGYNUYXVBAEI-HTQZYQBOSA-N 202.250 1.670 0 50 BDAA in-vitro Cc1ccc(C(=O)NC[C@H](N)C2CC2)c(O)c1 113493169 XHZRFNMFXYNPCD-NSHDSACASA-N 234.299 1.168 0 50 BDAA CCOc1ccc(-n2cnnc2)cc1N 20120453 RVYNVXUKSPKMNR-UHFFFAOYSA-N 204.233 1.248 0 50 BDAA in-vitro O=C(O)c1cc2c([nH]1)CCC(F)(F)C2 1857787242 TVQXIOHVOCTSAK-UHFFFAOYSA-N 201.172 1.837 0 50 BDAA Cc1nnsc1[C@@H](C)NCCc1cn[nH]c1 1875285595 RWDBAVZPOPHURA-SSDOTTSWSA-N 237.332 1.463 0 50 BDAA OC1(c2nc(-c3ccc(F)cc3)no2)COC1 1875279133 OWROFPNXQRSXEN-UHFFFAOYSA-N 236.202 1.094 0 50 BDAA CCn1nnc(C)c1C(=O)Nc1cc(C)on1 1776005346 AHDAHTOVWXEOPF-UHFFFAOYSA-N 235.247 1.155 0 50 BDAA CC[C@@H](NC(=O)c1ccn(C(C)C)n1)[C@@H](C)O 331350794 NYFKLPVYFFULOB-NXEZZACHSA-N 239.319 1.353 0 50 BDAA CN(C(=O)c1cccn1C1CC1)c1cn[nH]c1 2325727919 QFEPBIWVKDDOIZ-UHFFFAOYSA-N 230.271 1.823 0 50 BDAA C/C=C/C=C/CC[C@@H](O)C[C@H](O)CCO 2332922378 XFNZCKZYQINCFG-IFCBYPGCSA-N 214.305 1.393 0 50 BDAA CC(C)(CO)NC(=O)Nc1ccccc1 395850 OMOVNZOSGRVZPV-UHFFFAOYSA-N 208.261 1.579 0 50 BDAA COc1ccc(C(=O)N2C[C@@H](C)O[C@H](C)C2)cc1 255408 WNMXHYDQGZATEP-GHMZBOCLSA-N 249.310 1.945 0 50 BDAA C[C@@H]1CCCN(c2ccc(N)cc2C(N)=O)C1 801935 VYEVJRMTDVDEME-SECBINFHSA-N 233.315 1.604 0 50 BDAA NC(=O)c1cnn(-c2cccc(Cl)c2)c1N 3457881 WEZHZDJZVBEJET-UHFFFAOYSA-N 236.662 1.207 0 50 BDAA C[C@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1N 6780142 UMBWKSXEVUZEMI-DTWKUNHWSA-N 214.309 1.591 0 50 BDAA in-vitro CCOC(=O)C(=O)c1ccc(CC)cc1 4255764 YBJMRYIXJNKHGM-UHFFFAOYSA-N 206.241 1.995 0 50 BDAA CCN(CC)C[C@H](O)COc1ccccc1 4721006 LEHOQQJTXORYMY-LBPRGKRZSA-N 223.316 1.768 0 50 BDAA COC[C@@H](C)N1Cc2ccccc2C1=N 8535132 WYFLNXGASJSGFN-SECBINFHSA-N 204.273 1.862 0 50 BDAA O=C(Nc1cn[nH]c1)[C@@H]1C[C@H]2CC[C@H]1C2 225234512 QRAKAPAUKSXBFO-OYNCUSHFSA-N 205.261 1.784 0 50 BDAA Cc1nc(-c2cc3ccccc3[nH]c2=O)no1 9210310 YRFSBRDCDJQOQI-UHFFFAOYSA-N 227.223 1.887 0 50 BDAA CNC(=O)NCCc1c[nH]c2ccc(OC)cc12 9875576 SBTBBCKSEOWBSH-UHFFFAOYSA-N 247.298 1.648 0 50 BDAA O=C(Nc1nnn[nH]1)c1csc2c1CCCC2 2770703 JUKSGOINQUIJLT-UHFFFAOYSA-N 249.299 1.392 0 50 BDAA C[C@@]12N=NC[C@@H]1C(=O)N(c1ccccc1F)C2=O 4721444 WKPQSVOPHWDROS-JMCQJSRRSA-N 247.229 1.540 0 50 BDAA C[C@H](C(N)=O)N1C[C@@H]2CCCCCC[C@@H]21 369450158 BOZRNHAQKWLPIJ-VWYCJHECSA-N 210.321 1.515 0 50 BDAA CN(C(=O)[C@@H]1CCC(C)(C)C1)[C@@H]1CCNC1=O 334275478 MQWPBBLOOLCMIY-NXEZZACHSA-N 238.331 1.160 0 50 BDAA C[C@@H]1C[C@@H](NC(=O)c2cc(F)c[nH]2)CS1 335502542 LGQGJPRHTQRGCL-HTRCEHHLSA-N 228.292 1.778 0 50 BDAA CCc1ocnc1C(=O)N1[C@H]2CC[C@@H]1CCNC2 97729790 JZFPETZAHKHYEP-ZJUUUORDSA-N 249.314 1.204 0 50 BDAA CCc1ncc(C(=O)N2CCSCC2)cn1 95362920 QQRSMGGHYCEQPI-UHFFFAOYSA-N 237.328 1.228 0 50 BDAA CNCCCCNC(=O)c1cnc(C2CC2)nc1 97288715 YXIPAYLIMUZCRR-UHFFFAOYSA-N 248.330 1.083 0 50 BDAA COc1ccnc(-c2nc([C@H]3CCOC3)no2)c1 96137332 FFFRXUUNIUKBPZ-QMMMGPOBSA-N 247.254 1.644 0 50 BDAA COCCC(=O)NCc1cnc(C)c(C)c1 824371955 CSEFJEDJQUDUGZ-UHFFFAOYSA-N 222.288 1.351 0 50 BDAA CCc1nc(CCO)n(Cc2ccc(F)cc2)n1 828773619 LGTJKHGRSOLACZ-UHFFFAOYSA-N 249.289 1.563 0 50 BDAA COC(=O)c1cc2c(F)c(O)ccc2[nH]1 205523042 XEEBFBSCNPHZKH-UHFFFAOYSA-N 209.176 1.799 0 50 BDAA CC[C@H](c1nccs1)N1CCC(=O)NC1=O 86787819 WJRIZOMKJDAKGI-SSDOTTSWSA-N 239.300 1.536 0 50 BDAA COC1(CNC(=O)Nc2cnns2)CCC1 170612389 RJTFSGAJJPXSDI-UHFFFAOYSA-N 242.304 1.229 0 50 BDAA C=CC(=O)N1CC(n2nc(C)cc2C)C1 585091386 JJVMCFCVZJDSRH-UHFFFAOYSA-N 205.261 1.069 0 50 BDAA NC(=O)[C@H]1CCCN1C(=O)C[C@@H]1C=CCCC1 189097735 BPSIEBTZHFRHCC-GHMZBOCLSA-N 236.315 1.209 0 50 BDAA Cc1nsc(N[C@@H]2C[C@H](O)C2(C)C)n1 168300660 KICMLYLDAIIYNV-RQJHMYQMSA-N 213.306 1.418 0 50 BDAA O=C(O)COc1cccc(Br)c1 84162 CRKQPDCSWOJBJY-UHFFFAOYSA-N 231.045 1.913 0 50 BDAA in-vitro Nn1c(-c2ccco2)nc2ccccc2c1=O 127402 DHPJAEFYGCUDGF-UHFFFAOYSA-N 227.223 1.370 0 50 BDAA COC(=O)Cc1cc(OC)cc(OC)c1 397474 CLZWNNSTRIEAMH-UHFFFAOYSA-N 210.229 1.419 0 50 BDAA in-vitro CNC(=O)c1[nH]c(-c2ccccc2)nc1C 613169950 KOEPMCXHMPXMQS-UHFFFAOYSA-N 215.256 1.745 0 50 BDAA CSc1nc(Cl)c(CO)c(Cl)n1 238437050 XUBKYAVIDXQDJL-UHFFFAOYSA-N 225.100 1.998 0 50 BDAA NCCc1nc(Cc2ccccc2)no1 19088042 GZOHYRKSBOVZKN-UHFFFAOYSA-N 203.245 1.162 0 50 BDAA in-vitro CCC(CC)C(=O)NCCCN1CCOCC1 20356141 HWWVKOYZUYWBBA-UHFFFAOYSA-N 242.363 1.261 0 50 BDAA C[C@@H](c1ccccc1F)N1CCNCC1 22120796 UIJNEACQJVSKLI-JTQLQIEISA-N 208.280 1.792 0 50 BDAA in-vitro Cc1cc(C(=O)NC(C)(C)C(=O)O)co1 161399115 QAXBEFQIWNZZRE-UHFFFAOYSA-N 211.217 1.181 0 50 BDAA Cc1nccc(Nc2c(C)nn(C)c2C)n1 266122157 MOYBIXANMTWYPL-UHFFFAOYSA-N 217.276 1.879 0 50 BDAA O=C(NCc1cc2ccccc2o1)[C@@H]1C=CCN1 1857683649 LITFVFRDKHXZQG-LBPRGKRZSA-N 242.278 1.577 0 50 BDAA Cc1cc(C)nc(CNC(=O)c2ccno2)n1 1857690384 JWBREOPZBUSEDK-UHFFFAOYSA-N 232.243 1.011 0 50 BDAA Nc1ccc(Cl)c(-c2cnc(N)[nH]c2=O)c1 5248818 FOFIEBFVEUSYDI-UHFFFAOYSA-N 236.662 1.255 0 50 BDAA Nc1nc(-c2ccc(Br)o2)n[nH]1 19393305 KUUMVHBGQUCWPT-UHFFFAOYSA-N 229.037 1.409 0 50 BDAA CS(C)(=O)=NC(=O)C1Cc2ccccc2C1 913641226 MBQZRZRXDSOHLC-UHFFFAOYSA-N 237.324 1.656 0 50 BDAA CC(=O)Nc1ccc(C(=O)O)c(Cl)c1 45787 TZXJLFBEXYSTJG-UHFFFAOYSA-N 213.620 1.997 0 50 BDAA in-vitro C=CC(=O)N1CCC([C@@H]2CCCO2)CC1 863970624 PEXXZYFYKQQUBA-NSHDSACASA-N 209.289 1.590 0 50 BDAA Cn1nnc2ccc(Br)cc21 40434576 GPKHIVIGTSWNRM-UHFFFAOYSA-N 212.050 1.731 0 50 BDAA in-vitro NC[C@@H]1CC[C@@H](NC(=O)NCc2ccccc2)C1 307647102 CIOBMRBHBUYTBA-CHWSQXEVSA-N 247.342 1.613 0 50 BDAA CCOC(C)(C)C(=O)N(C)Cc1c[nH]nc1C 636070319 DDMOGKJNLKGXQC-UHFFFAOYSA-N 239.319 1.492 0 50 BDAA COc1nc2ccc(NC(=O)C3CC3)cc2[nH]1 2325738527 YLAPWMWSBUPTDY-UHFFFAOYSA-N 231.255 1.920 0 50 BDAA COC[C@H](C)NCc1cc(OC)ccc1OC 263186 RJPWMVXLQUITBW-JTQLQIEISA-N 239.315 1.828 0 50 BDAA COC(=O)c1ccc(C[C@H]2CCCC2=O)o1 315007 PLTMWDJLYFXKEE-MRVPVSSYSA-N 222.240 1.978 0 50 BDAA biogenic O=C1CCCN1Cc1ncnn1-c1ccccc1 351774 VQUHWQZLHDKXLR-UHFFFAOYSA-N 242.282 1.390 0 50 BDAA O=C(NCc1ccco1)c1cnn2cccnc12 1062110 OXPLSZQIKJRTCN-UHFFFAOYSA-N 242.238 1.252 0 50 BDAA O=C(CCCCC(=O)n1cccn1)n1cccn1 2098348 UMNRSNDORITLMM-UHFFFAOYSA-N 246.270 1.621 0 50 BDAA CCCOc1ccc(C(=O)NCCO)cc1 2843060 DMBUDSGZPUCIFN-UHFFFAOYSA-N 223.272 1.198 0 50 BDAA COc1ccc(NC(=O)CN(C)C)cc1 2860967 JAHAUROSDQLZQG-UHFFFAOYSA-N 208.261 1.195 0 50 BDAA CCNCc1nc(-c2ccc(OC)cc2)no1 4487200 KSDCLZJWPCOUEQ-UHFFFAOYSA-N 233.271 1.855 0 50 BDAA O=C1NCCCC[C@H]1NC1CCCCCC1 6158119 UZWNXMOVIQFGLT-GFCCVEGCSA-N 224.348 1.968 0 50 BDAA O=C(O)[C@@H]1C[C@H]1C(=O)NC[C@@H]1Cc2ccccc21 224817901 VGBIQGXZLIOSPU-MVWJERBFSA-N 245.278 1.163 0 50 BDAA Cc1n[nH]c(N2CCc3ccccc3C2)nc1=O 8578995 CDJXMBZQPMGPNN-UHFFFAOYSA-N 242.282 1.036 0 50 BDAA C[C@@H]1C[C@H](Nc2ncc(F)cn2)CS1 307386032 JKCYWFDXNYHCMM-SVRRBLITSA-N 213.281 1.922 0 50 BDAA COC(=O)c1cc(-c2ccc(OC)cc2)n[nH]1 9361169 FJNMXQMHEIWMQI-UHFFFAOYSA-N 232.239 1.872 0 50 BDAA biogenic CCCCn1ncc(C)c1NC(=O)c1ncn[nH]1 55357721 WISQXYOCXZLEMV-UHFFFAOYSA-N 248.290 1.362 0 50 BDAA O=C(N[C@H]1CCOC1)c1cc(F)cc(F)c1 179043473 YXXJUBKROZQGAZ-JTQLQIEISA-N 227.210 1.484 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2CC[C@@H](N)[C@@H]2C1 26896576 VMUXGMBHACBHJJ-OPRDCNLKSA-N 226.320 1.591 0 50 BDAA O=C1NCC12CCN(Cc1ccccc1)CC2 118771430 DGBWUOGTMKZEEP-UHFFFAOYSA-N 230.311 1.399 0 50 BDAA CC(=O)N1CCN(CCc2ccccc2)CC1 23281287 DQXQUKDSAZJXCW-UHFFFAOYSA-N 232.327 1.393 0 50 BDAA CCNc1nc(NC(C)C)nc(SC)n1 85378 RQVYBGPQFYCBGX-UHFFFAOYSA-N 227.337 1.846 0 50 BDAA biogenic,in-vitro COc1cc(C=O)ccc1OCCNC(C)=O 33425569 KNHCBKQYXVUUTG-UHFFFAOYSA-N 237.255 1.023 0 50 BDAA O=S(=O)(CC[C@H]1CCCO1)C1CCOCC1 329909942 VKJPGJNJDNMSFC-SNVBAGLBSA-N 248.344 1.149 0 50 BDAA CC(=O)COc1ccc2c(c1F)CCC2=O 335016090 AJRLYKXPMGKESL-UHFFFAOYSA-N 222.215 1.922 0 50 BDAA Cc1cccc(/C=C/C(=O)N2CCC[C@H](N)C2)c1 158525236 MZSHBFAGURPGSH-NPQIQWPPSA-N 244.338 1.958 0 50 BDAA CC1(C)CC[C@H](C(=O)N2CC(OC(F)F)C2)O1 335200384 YGQRAQYGRCKVFD-MRVPVSSYSA-N 249.257 1.394 0 50 BDAA CC[C@@H]1C[C@H]1NC(=O)N[C@@H]1CCCC[C@@H]1CN 332135825 KTXVNGILCQXMLB-DDHJBXDOSA-N 239.363 1.602 0 50 BDAA COc1ccc(N[C@@H]2CCCNC2)cc1 43324399 XOSZMBIYLQOOPG-LLVKDONJSA-N 206.289 1.859 0 50 BDAA OC[C@]12CC=CC[C@@]1(CO)CC1(CC1)C2 43762048 OZLQQKJEVGQCIH-BETUJISGSA-N 208.301 1.868 0 50 BDAA CC(=O)N[C@@H]1CCO[C@H]1c1ccnn1C(C)C 625534822 DQYICPOLKPWYBY-ZYHUDNBSSA-N 237.303 1.430 0 50 BDAA O=C(C(F)F)N1CCN(c2ccccc2)CC1 198956 RMZKTFIATIUHRZ-UHFFFAOYSA-N 240.253 1.600 0 50 BDAA Cc1cc(C(=O)N2CCOCC2)c(C)o1 355981 KXYUUEHXDTZTCL-UHFFFAOYSA-N 209.245 1.369 0 50 BDAA O=C(NC1CCOCC1)C1Cc2ccccc2C1 277258415 QFXZJQQCANXLEB-UHFFFAOYSA-N 245.322 1.697 0 50 BDAA CN(Cc1ncon1)c1cc(C2CC2)ncn1 823743810 AXQXMOJRYGREEX-UHFFFAOYSA-N 231.259 1.373 0 50 BDAA O=C(O)c1ccc(-c2cnc(C(=O)O)nc2)cc1 675069188 CRNBWQQLLWYUSG-UHFFFAOYSA-N 244.206 1.540 0 50 BDAA Fc1cc(I)cc(F)n1 71621146 AXPNCSVJCFXRBC-UHFFFAOYSA-N 240.978 1.964 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CC[C@@](F)(CN)C1 95630134 AIGHVUMGNOAZIB-SNVBAGLBSA-N 218.272 1.294 0 50 BDAA in-vitro CCOc1ccc(NC(=O)NC[C@H](C)O)cc1 186511129 UTPQZFCADMQHNU-VIFPVBQESA-N 238.287 1.588 0 50 BDAA CC[C@H](C)[C@H](NC(=O)C(F)=C(C)C)C(=O)O 190820191 JQQVLBDMYAORGK-CBAPKCEASA-N 231.267 1.865 0 50 BDAA CC[C@H](CCN)NC(=O)OC(C)(C)C 39952158 OSIXHRIEVUPMDB-MRVPVSSYSA-N 202.298 1.639 0 50 BDAA in-vitro Cn1nccc1NC(=O)c1ccc(F)cc1 116698 DDUFQIKDMBBMFP-UHFFFAOYSA-N 219.219 1.812 0 50 BDAA Nc1ncnc(Nc2ccccc2F)n1 73736 ZAMMIEBQTCXPTQ-UHFFFAOYSA-N 205.196 1.337 0 50 BDAA in-vitro CCOC(=O)[C@@H]1C(=O)NC[C@H]1c1ccccc1 187869 QVGUCCHRJMBKNX-QWRGUYRKSA-N 233.267 1.079 0 50 BDAA in-vitro CC(=O)Nc1cccc(N2C(=O)CCC2=O)c1 453116 BNWNYXGQKSFOQY-UHFFFAOYSA-N 232.239 1.298 0 50 BDAA O=C(O)COc1c(F)c(F)cc(F)c1F 969666 NXTODGOOFUJCNQ-UHFFFAOYSA-N 224.109 1.706 0 50 BDAA in-vitro O=S(=O)(O)c1cccc2cccc(O)c12 1648142 ZPLBZGGKAUXTRT-UHFFFAOYSA-N 224.237 1.792 0 50 BDAA in-vitro COc1ccc(-c2noc([C@@H](C)N)n2)cc1OC 8729141 HRQXSLMHBPRPBY-SSDOTTSWSA-N 249.270 1.774 0 50 BDAA in-vitro Cc1c(C)c2c(c(C)c1N)NC(=O)CO2 8783556 JAFHSKFERWZSTH-UHFFFAOYSA-N 206.245 1.525 0 50 BDAA in-vitro C[C@H](Cn1ncc2c1CCCC2)C(=O)O 1857787120 HWASAJFGYZBEMG-MRVPVSSYSA-N 208.261 1.483 0 50 BDAA NC(=O)[C@@H](c1ccc(F)cc1)N1CCCCC1 28962143 STPCMKBXSFJGCV-GFCCVEGCSA-N 236.290 1.838 0 50 BDAA in-vitro CCCOc1cc(=O)n2ccccc2n1 5310680 ADWLEQHYPMISKG-UHFFFAOYSA-N 204.229 1.483 0 50 BDAA c1coc(-c2nc3c([nH]2)CCc2nonc2-3)c1 13126484 NKOFRNANOKVRLC-UHFFFAOYSA-N 228.211 1.818 0 50 BDAA CCOC(=O)[C@@](F)(OCC)C(F)(F)F 2557672 QOJXQRSCNVLGPK-ZCFIWIBFSA-N 218.146 1.814 0 50 BDAA in-vitro O=C(O)c1c(F)c(F)c(O)c(F)c1F 56806 FTLHGQOBAPTEHE-UHFFFAOYSA-N 210.082 1.647 0 50 BDAA in-vitro Cc1ccc(N2CC[C@H](C(=O)O)C2=O)cc1 2520433 BQAYIKBVMPQAFU-JTQLQIEISA-N 219.240 1.433 0 50 BDAA in-vitro CCCN1CCC(NCCN(C)C)CC1 19637324 VFUNPRGSCWGAJX-UHFFFAOYSA-N 213.369 1.012 0 50 BDAA COc1ccc2ncc(C(=O)O)cc2c1 32099217 QSFFBQNKTUMKNW-UHFFFAOYSA-N 203.197 1.942 0 50 BDAA in-vitro Cc1nocc1N1C(=O)[C@@H](C)N(C2CCC2)C1=O 900238376 YWIPGNVBMRCCBE-MRVPVSSYSA-N 249.270 1.693 0 50 BDAA C=CC(=O)N1C[C@]2(CCCO2)[C@@H]1C1CC1 863970435 JZPBGGDAWKVYSZ-NWDGAFQWSA-N 207.273 1.342 0 50 BDAA Cn1cc(CN=c2cccn[nH]2)c(C2CCC2)n1 1875299056 XFDOZHHDLFATIE-UHFFFAOYSA-N 243.314 1.512 0 50 BDAA COC(C)(C)C(=O)Nc1ncc2ccccn12 1775998596 ZQLFYJNWEUOGIL-UHFFFAOYSA-N 233.271 1.698 0 50 BDAA COC[C@@](C)(C(=O)O)n1cc(C(C)C)cn1 1776006992 DLOPGOMHAJRDKT-NSHDSACASA-N 226.276 1.453 0 50 BDAA OCc1nccn1Cc1nc2ccccc2o1 2325880051 SDDJGTLGNRPECX-UHFFFAOYSA-N 229.239 1.565 0 50 BDAA O=C(O)[C@H]1CCCC[C@H]1C(=O)Nc1ccccn1 214339 BEYYWYBNNIFKOZ-ZJUUUORDSA-N 248.282 1.911 0 50 BDAA CC1=C(C(=O)O)[C@H](c2ccccc2)NC(=O)N1 407596 RJPIEFIYDRBNFF-JTQLQIEISA-N 232.239 1.399 0 50 BDAA O=C(Nc1ccc(Cl)cn1)[C@@H]1CCCO1 617136 HBFQSJKWJNVVJV-QMMMGPOBSA-N 226.663 1.853 0 50 BDAA c1ccc2c(c1)nnn2CNc1nccs1 1233377 MRUPIZIWGXXQAI-UHFFFAOYSA-N 231.284 1.957 0 50 BDAA O=C(OC1COCOC1)c1ccccc1 1683852 GSAPYSIZQBMGIQ-UHFFFAOYSA-N 208.213 1.216 0 50 BDAA CCOc1cc(C=O)ccc1OCCO 2102664 MDSJUPYTWLSFBZ-UHFFFAOYSA-N 210.229 1.269 0 50 BDAA CNS(=O)(=O)c1cccc2ccccc12 2841972 JXPQEGIVKMNZCZ-UHFFFAOYSA-N 221.281 1.748 0 50 BDAA C=CC(=O)N1CCCN(c2nccs2)CC1 848978904 BDWGOFGSKGZCHL-UHFFFAOYSA-N 237.328 1.368 0 50 BDAA COCCn1c(C(=O)O)cc2ccccc21 6681935 CBXBQARTZXRIHH-UHFFFAOYSA-N 219.240 1.986 0 50 BDAA COc1ccc2c(C=O)c(C(=O)O)n(C)c2c1 8417000 JCEKBEKYTOLNIR-UHFFFAOYSA-N 233.223 1.698 0 50 BDAA O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1C1CCCC1 101011794 JXFCGNHRVPBFJL-FSZOTQKASA-N 231.295 1.736 0 50 BDAA CCCCc1c(C)[nH]c2nc(C)nn2c1=O 100129729 RMYPGNLQLNXBCK-UHFFFAOYSA-N 220.276 1.377 0 50 BDAA Cc1cc(S(=O)(=O)N(C)C)ccc1Cl 28251998 LVJGESNBQMJYAU-UHFFFAOYSA-N 233.720 1.899 0 50 BDAA O=S1(=O)CC[C@H]2CCCC[C@H]2CN1 307064980 RXGHOQQAUZJPER-BDAKNGLRSA-N 203.307 1.116 0 50 BDAA CC(=O)N[C@@H]1CCN(C)[C@@H]2CCCC[C@@H]12 4593287 NEJWOOYTADGXMH-QJPTWQEYSA-N 210.321 1.385 0 50 BDAA CN(C)c1noc([C@H]2CCC(=O)c3cccn32)n1 329767059 YXUWRGBJCLZSPG-SECBINFHSA-N 246.270 1.503 0 50 BDAA CC(C)(C)OC(=O)N[C@@H]1CCC[C@H]1CN 60394247 HGRDDBPZHZEGNY-DTWKUNHWSA-N 214.309 1.639 0 50 BDAA in-vitro O=C1N(Cc2cccnc2)CCC[C@@]12CCNC2 72151757 QEHFYJGDVNACPL-AWEZNQCLSA-N 245.326 1.184 0 50 BDAA O=C(O)C1(COc2ccccc2)COC1 71654952 MYSCULNSSKBWPP-UHFFFAOYSA-N 208.213 1.167 0 50 BDAA O=c1ccncn1CCc1ccccc1F 335274230 PPRPOBPSHCSJJD-UHFFFAOYSA-N 218.231 1.625 0 50 BDAA CC(C)(O)C1(C(=O)O)[C@@H]2C=CC3C=C[C@@H]1C32 45027993 CNCRUTLUUWSYJX-KHUBWZJQSA-N 220.268 1.446 0 50 BDAA O=[N+]([O-])[C@]1(Br)CCCOC1 223912592 MFKPTPVRRLPFGP-RXMQYKEDSA-N 210.027 1.165 0 50 BDAA Nc1ncc(C(=O)O)c(-c2ccc(F)cc2)n1 97757476 LEQGJLBCQVWBNI-UHFFFAOYSA-N 233.202 1.563 0 50 BDAA CCN1CCCNC(=O)[C@@H]1Cc1ccccc1 293045161 SRSPNDHTYHWZIQ-ZDUSSCGKSA-N 232.327 1.440 0 50 BDAA COC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)[C@@H]1C 238852425 FXGNPVCOVMTUBO-RKDXNWHRSA-N 243.303 1.805 0 50 BDAA O=C(O)[C@@H]1C[C@H]1COCc1ccccc1 98181759 FYOFPRGAVPMDRY-WDEREUQCSA-N 206.241 1.924 0 50 BDAA COC(=O)c1cc(F)cc(NC(C)=O)c1F 336075742 OPFIMSZJTKQAOI-UHFFFAOYSA-N 229.182 1.710 0 50 BDAA Cn1cccc1C(=O)NCC1CC(F)(F)C1 298220843 GAAIWXOUCDLULG-UHFFFAOYSA-N 228.242 1.800 0 50 BDAA CC(C)(C)OC(=O)N[C@@H]1C[C@H]2COC[C@@H](C1)N2 253533464 PJGMDHUHBZCJMI-ILWJIGKKSA-N 242.319 1.031 0 50 BDAA Clc1ncnc(Cl)c1C1OCCO1 116830809 MPLBVCHILXNXBJ-UHFFFAOYSA-N 221.043 1.829 0 50 BDAA COC(=O)c1sc2ccc(N)cc2c1N 130727485 MIKNJMGDJHNADH-UHFFFAOYSA-N 222.269 1.852 0 50 BDAA Cc1cc2c[nH]nc2cc1[C@@H]1NCC[C@@H](C)[C@H]1N 757216227 ZDBPZWQXJQAQFU-WZYXQFPFSA-N 244.342 1.869 0 50 BDAA COCCOc1nc(C)c(C(=O)O)s1 72323964 KRYDWKOXQCAKOY-UHFFFAOYSA-N 217.246 1.175 0 50 BDAA in-vitro CC1CC(NC(=O)NCc2cccc(CO)c2)C1 267997043 ICEMXIBBLZHDKS-UHFFFAOYSA-N 248.326 1.777 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@H](F)[C@@H](C(=O)O)C1 95616708 HEDHHUUQWWXVTC-NKWVEPMBSA-N 233.239 1.276 0 50 BDAA in-vitro Cc1nn(-c2ccnc(Cl)n2)cc1C=O 95934522 NGEXODJJSQPXEC-UHFFFAOYSA-N 222.635 1.437 0 50 BDAA in-vitro CC(C)n1ccc(NC(=O)C2(C(=O)O)CC2)n1 304219186 TXDSSIIAOGTQRK-UHFFFAOYSA-N 237.259 1.267 0 50 BDAA NC(=O)c1ccc(Cn2cc(F)ccc2=O)cc1 190754354 HCTYKXYCGVPMBC-UHFFFAOYSA-N 246.241 1.135 0 50 BDAA NC(=O)c1c[nH]nc1[C@@H]1CCCCN1CC1CC1 780035297 MMWHPLGBWSNZOG-NSHDSACASA-N 248.330 1.446 0 50 BDAA CC[C@@]12C[C@H]1CN(C(=O)c1csc(N)n1)C2 1772810343 KRMIFWFBKVTERH-CPCISQLKSA-N 237.328 1.597 0 50 BDAA Cn1ccc(-c2nccn2[C@@H]2CCCNC2)n1 1875250098 XLGAQPAKWQMOQO-SNVBAGLBSA-N 231.303 1.208 0 50 BDAA O=C([C@H]1C[C@H]2C=C[C@@H]1C2)N1CCCNCC1 220571579 CJZMSIJFYRHLBL-TUAOUCFPSA-N 220.316 1.021 0 50 BDAA C=CN1CCCC[C@H](C(=O)C2CC2)C1=O 6658282 MERUAEPBKCPSAI-SNVBAGLBSA-N 207.273 1.738 0 50 BDAA in-vitro CCOC(=O)C(=O)c1ncc(Cl)nc1Cl 238292874 VDHKTKHIZPMIJI-UHFFFAOYSA-N 249.053 1.529 0 50 BDAA CC[C@@H]1CCCN([C@@H]2COCC[C@H]2O)C1 252370411 XVICTMDAKGGWOA-IJLUTSLNSA-N 213.321 1.258 0 50 BDAA CCOC(=O)c1nocc1C(=O)C1CC1 12336421 RVVIFCSUZZBKEQ-UHFFFAOYSA-N 209.201 1.444 0 50 BDAA NC(=S)CS(=O)(=O)c1ccc(Cl)cc1 120369 OGQJCNYNVJXWBB-UHFFFAOYSA-N 249.744 1.400 0 50 BDAA in-vitro Nc1cccc(C(F)(F)F)c1C(=O)O 153907 XZBQDBWIRHIZGJ-UHFFFAOYSA-N 205.135 1.986 0 50 BDAA in-vitro CC(C)(C)OC(=O)N[C@H]1COC(C)(C)C1=O 1857782242 XMPVJBJEKXBEGX-ZETCQYMHSA-N 229.276 1.258 0 50 BDAA Cc1nonc1CN1CCOc2ccccc2C1 670448881 HPJLMPKYZRUXCE-UHFFFAOYSA-N 245.282 1.773 0 50 BDAA CCOc1ccccc1NS(C)(=O)=O 29505 HIKCSKLXYWTBOT-UHFFFAOYSA-N 215.274 1.457 0 50 BDAA O=C1c2ccccc2C(=O)N1c1ncccn1 95312 BEGXVUFOJCGFMW-UHFFFAOYSA-N 225.207 1.277 0 50 BDAA Cc1ccccc1Nc1nncc(O)n1 8997697 LURAIXXQMKDRHP-UHFFFAOYSA-N 202.217 1.629 0 50 BDAA C[C@H]1CCN2C(=O)N(c3ccncc3)C(=O)[C@H]2C1 225453691 GINHXQKVBHUJIY-GXSJLCMTSA-N 245.282 1.649 0 50 BDAA CCCCCn1c(-c2cc(C)no2)n[nH]c1=O 65393675 FMDGUOCLBCQWDS-UHFFFAOYSA-N 236.275 1.725 0 50 BDAA O[C@H](c1nc(C2CC2)n[nH]1)C(F)(F)F 65396754 APJGHIIDORCHDJ-SCSAIBSYSA-N 207.155 1.278 0 50 BDAA COC(=O)CN(C)C(=O)Oc1ccc(C)cc1 187391 HIMITSQTRXZSNI-UHFFFAOYSA-N 237.255 1.599 0 50 BDAA CC(=O)c1cnc(N2CCSCC2)nc1C 3130134 OBBVQFQLFLXDER-UHFFFAOYSA-N 237.328 1.541 0 50 BDAA CCOCCN(C)C[C@@H]1CCCN1C 328598760 OJQIDUJASQQVAK-NSHDSACASA-N 200.326 1.049 0 50 BDAA CCc1n[nH]c(NC(=O)c2cc(F)c[nH]2)n1 336361079 VZSDPBGVBLVQLD-UHFFFAOYSA-N 223.211 1.087 0 50 BDAA Cn1ccnc1NC(=O)C(C)(C)C(F)F 335223952 WNDDETWFDHDANW-UHFFFAOYSA-N 217.219 1.650 0 50 BDAA CN(c1ccc(F)cc1)C(=O)[C@H]1C[C@@H](N)C1 335395869 MEIOUUQRAGVRHK-WAAGHKOSSA-N 222.263 1.526 0 50 BDAA CCn1cnnc1NC(=O)[C@H]1CCCO[C@@H]1C 285825450 NZMLQOJWVZRJMN-BDAKNGLRSA-N 238.291 1.052 0 50 BDAA CCOC(=O)[C@@H](N)CCc1ccccc1 84397772 WFLQXECQLHZKMV-NSHDSACASA-N 207.273 1.510 0 50 BDAA in-vitro CNCC1CCN(C[C@H]2CCCOC2)CC1 82581726 MFQFQSAUKBHLNB-CYBMUJFWSA-N 226.364 1.344 0 50 BDAA CN(C)c1ccc(-c2nc(CO)cs2)cn1 426489927 PTDIUFBFGDOVAC-UHFFFAOYSA-N 235.312 1.763 0 50 BDAA Cc1cc(C(=O)N(C)C[C@@H]2CCOC2)nc(C)n1 347797040 IZPUOMWVCSARCU-NSHDSACASA-N 249.314 1.202 0 50 BDAA Cc1ncc(CN(C)C[C@@H]2CCCN(C)C2)cn1 351590055 PYOBFISVCRIDJV-CYBMUJFWSA-N 248.374 1.559 0 50 BDAA Cc1cc(C)n(CC(=O)N2C[C@@H]3CCC[C@H]2C3)n1 584890586 LYJCAHYUMTYKKZ-OLZOCXBDSA-N 247.342 1.901 0 50 BDAA C[C@@H](O)CN(C)CCC(=O)c1ccccc1 53932011 FPFWZFYSEGTOGN-LLVKDONJSA-N 221.300 1.572 0 50 BDAA O=C(O)CCN1C(=O)COc2ccc(F)cc21 57768441 HJORTOLZTOMCKK-UHFFFAOYSA-N 239.202 1.026 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CC[C@@H]2CNCC[C@@H]21 66309107 HMLJDLIVSQQLPO-ZJUUUORDSA-N 226.320 1.605 0 50 BDAA in-vitro C[C@@H]1SCC[C@]1(O)[C@H](N)C1CCC1 958528695 ZLFNUPPZTMPLLF-FXBDTBDDSA-N 201.335 1.370 0 50 BDAA CC(C)(C)OC(=O)NCC1(N)CCOCC1 95742592 OKKXSYCQUVNYBS-UHFFFAOYSA-N 230.308 1.019 0 50 BDAA in-vitro Cc1ccc(C(=O)NC[C@@H]2CCCC2=O)o1 170606040 RHRLHEMHYDREEC-VIFPVBQESA-N 221.256 1.687 0 50 BDAA C[C@@H]1CCC[C@H](Cn2cnnc2[S@](C)=O)C1 185530381 JYADLGWDIFHFGT-LSYCYVAJSA-N 241.360 1.842 0 50 BDAA C[C@H]1NCCC12CN(C(=O)OC(C)(C)C)C2 958696478 PROPVIXTACNHDU-SECBINFHSA-N 226.320 1.605 0 50 BDAA CCc1c(C)noc1NC(=O)c1cncn1C 1506424842 CRXDXTDCAGTDQP-UHFFFAOYSA-N 234.259 1.531 0 50 BDAA CC(=O)c1ccc(OCC(=O)N(C)C)cc1 3294785 KOQVBLNNUYSLCR-UHFFFAOYSA-N 221.256 1.356 0 50 BDAA in-vitro O=C(O)C1=CCN(Cc2ccccc2)CC1 35570081 OPFAYLIVQXUGBL-UHFFFAOYSA-N 217.268 1.903 0 50 BDAA in-vitro Cc1ccccc1C(=O)NC1(C(=O)O)CCC1 164865838 GIKXDMGTJPTMTF-UHFFFAOYSA-N 233.267 1.732 0 50 BDAA COc1ccc(Nc2nc(N)cc(=O)[nH]2)cc1 17173402 DSMQEMMXWXWKGR-UHFFFAOYSA-N 232.243 1.104 0 50 BDAA COc1ccc2c(c1)[C@H](CC(=O)O)CC2=O 56559 QOTZOFGBBCMWEP-ZETCQYMHSA-N 220.224 1.840 0 50 BDAA biogenic,in-vitro C=CN1CCCC[C@@H](C(=O)C2CC2)C1=O 6658283 MERUAEPBKCPSAI-JTQLQIEISA-N 207.273 1.738 0 50 BDAA in-vitro C=CC(=O)N(C)Cc1cn(C)nc1C(C)C 1875366499 PVEDTEOQNSKAKI-UHFFFAOYSA-N 221.304 1.688 0 50 BDAA C=CC(=O)N[C@H]1CCc2ncccc2C1 1875366617 XLJQBCGLRZVUAO-JTQLQIEISA-N 202.257 1.241 0 50 BDAA Cc1ccnc(N)c1CN1CC[C@@H]([C@H](C)O)C1 894430850 KJCYCMDZQJWKKI-WDEREUQCSA-N 235.331 1.175 0 50 BDAA CC(C)C[C@H](CN)NC(=O)OC(C)(C)C 39093961 WUTNGQAKAKFXRM-SECBINFHSA-N 216.325 1.885 0 50 BDAA in-vitro Cc1nn(C)cc1[C@H](C)N[C@H](C)c1nccn1C 341699270 YIRPHXHNAMUKJK-GXSJLCMTSA-N 247.346 1.874 0 50 BDAA CCCN1CC[C@@H](CN=c2cc[nH]cc2F)C1 584890901 MARAEQKDHRGPLA-NSHDSACASA-N 237.322 1.786 0 50 BDAA CC(=O)N(c1ccccc1)[C@H](C)C(=O)O 337875 OGRDVTGIBRIYAG-MRVPVSSYSA-N 207.229 1.513 0 50 BDAA CC1(C)Cc2ccccc2-c2nnnn21 50561 FQPUINDENAEALQ-UHFFFAOYSA-N 200.245 1.631 0 50 BDAA O=C(O)CSc1nc2ccccc2[nH]1 60423 UYNVBLJQBCTRKV-UHFFFAOYSA-N 208.242 1.740 0 50 BDAA in-vitro OCCCNCc1cccc(Br)c1 2845997 IREOYKARTHTUIO-UHFFFAOYSA-N 244.132 1.921 0 50 BDAA c1ccc(N2CCN(c3ccccn3)CC2)nc1 6863656 GMNOIEBLHFKZLT-UHFFFAOYSA-N 240.310 1.803 0 50 BDAA COC(=O)c1ccc(Nc2nncc(O)n2)cc1 8914592 FCTZWPFQCUXFTH-UHFFFAOYSA-N 246.226 1.107 0 50 BDAA CC(C)(C)OC(=O)N1CCC[C@H]2NC[C@H]21 57219123 KQJIICGAXIAFIA-RKDXNWHRSA-N 212.293 1.358 0 50 BDAA CN(CC(=O)O)Cc1nc2ccccc2n1C 67947521 WCNBHIGABMYJON-UHFFFAOYSA-N 233.271 1.090 0 50 BDAA Nc1nncn1C(=O)c1cccc(Cl)c1 462059 YNCIBXNDBBDDMC-UHFFFAOYSA-N 222.635 1.202 0 50 BDAA Nc1[nH]ncc1C(O)(C(F)(F)F)C(F)(F)F 1428073 JEKHHJOHGHPLGK-UHFFFAOYSA-N 249.114 1.304 0 50 BDAA CC(C)[C@@H](CO)N[C@@H](C)c1cncc(F)c1 122628181 ISMKWEAFUHHREH-JOYOIKCWSA-N 226.295 1.888 0 50 BDAA COc1ccccc1CN1CCC[C@@H]1CO 11727383 QKGZWLIROBNKIK-GFCCVEGCSA-N 221.300 1.652 0 50 BDAA C[C@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C 34227163 BXZADLGAYWRZCR-JGVFFNPUSA-N 201.266 1.377 0 50 BDAA C=CC(=O)N1CC(O)=N[C@@H]2CCCC[C@@H]21 328594358 FORMSNCAVSYOOZ-BDAKNGLRSA-N 208.261 1.282 0 50 BDAA COC(=O)[C@@H]1CC[C@H](NC(=O)OC(C)(C)C)C1 38919039 ZZGMDDXYOHHJMT-BDAKNGLRSA-N 243.303 1.853 0 50 BDAA COC(=O)[C@@H]1COCC[C@@H]1c1ccccc1 260171077 VWUWQHREUSLNLH-VXGBXAGGSA-N 220.268 1.980 0 50 BDAA OCC1CN(c2nc(-c3ccccc3)ns2)C1 129622480 PZKHSNIJTHQVJZ-UHFFFAOYSA-N 247.323 1.634 0 50 BDAA C[C@@]1(C(=O)O)CN(Cc2ccccc2)CCO1 72343659 WJNFISATRAYKFG-ZDUSSCGKSA-N 235.283 1.362 0 50 BDAA C[C@]1(F)CCN(C(=O)NC[C@H]2CC23CC3)C1 335289272 NKOKRZQVKZQNJT-KOLCDFICSA-N 226.295 1.930 0 50 BDAA CCOC1CN(C(=O)[C@@H]2[C@H](C)C2(F)F)C1 335984857 GBDKRASFWHVHCX-XPUUQOCRSA-N 219.231 1.135 0 50 BDAA CS(=O)(=O)N1CCc2sccc2C1 48442087 QDNRLZDNMCFZOI-UHFFFAOYSA-N 217.315 1.066 0 50 BDAA Cc1cc(C(=O)O)ccc1N(C)S(C)(=O)=O 226088112 SBZSHXMSAIPIOZ-UHFFFAOYSA-N 243.284 1.089 0 50 BDAA c1cc(-c2cnc3nncn3c2)c2cc[nH]c2n1 426489524 IURCSIKYTKIIAA-UHFFFAOYSA-N 236.238 1.668 0 50 BDAA CCCCCC[C@H](O)COCCOC 232963175 AGDXAMRIHAOXNH-NSHDSACASA-N 204.310 1.981 0 50 BDAA CC(C)(C)OC(=O)NC1C[C@H]2CNC[C@@H]2C1 238127176 RBDAMENQASWZDZ-IUCAKERBSA-N 226.320 1.509 0 50 BDAA COc1ccc(F)cc1N[C@@H]1CCNC1=O 180062576 GBBQPRQHBRSIQI-MRVPVSSYSA-N 224.235 1.135 0 50 BDAA CC(C)N1C(=O)c2ccccc2NS1(=O)=O 95630288 ZOMSMJKLGFBRBS-UHFFFAOYSA-N 240.284 1.208 0 50 BDAA in-vitro CC(C)(C)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C12CC2 248229236 KIEBMBPDIUBEFP-ZNSHCXBVSA-N 245.322 1.982 0 50 BDAA NC[C@H](c1ccc(Cl)cc1)N1CCOCC1 19201067 OIWUWMGJYGAUJR-GFCCVEGCSA-N 240.734 1.672 0 50 BDAA Cc1ccc2n[nH]cc2c1[C@@H]1NCCC[C@H]1N 757213066 NPBPLGPEEMOYOP-ZWNOBZJWSA-N 230.315 1.623 0 50 BDAA NC(=O)c1cnc(Br)s1 59952324 RXTGRIUBDYHCKY-UHFFFAOYSA-N 207.052 1.005 0 50 BDAA in-vitro CN(C)C1CCN(c2ccc(C=O)nc2)CC1 169725620 MJYSGMKBEYUDIR-UHFFFAOYSA-N 233.315 1.425 0 50 BDAA CCc1nccc(CN(C)Cc2c[nH]nc2C)n1 952981322 VUBIFCCJQCQRGO-UHFFFAOYSA-N 245.330 1.703 0 50 BDAA CCOC(OCC)c1cc(=O)[nH]c(C)n1 96028578 VAKYENPLILVCRP-UHFFFAOYSA-N 212.249 1.150 0 50 BDAA in-vitro NC(=O)c1ccc(OC(F)(F)F)cc1N 97455153 WAFBRVUWYMOYSW-UHFFFAOYSA-N 220.150 1.266 0 50 BDAA in-vitro O=C(NCC1CCCC1)NC[C@H]1CC[C@H](O)C1 408296858 GTFKJSONGGXZSF-RYUDHWBXSA-N 240.347 1.637 0 50 BDAA Cc1nn(C2C[C@@H](C)O[C@H](C)C2)c2c1C(=O)NC2 899359618 CZBNEUCAHFGESX-HTQZYQBOSA-N 249.314 1.563 0 50 BDAA CS(=O)(=O)c1ccc(-c2cc(N)ccn2)cc1 84573306 UMORHFACAVNPKO-UHFFFAOYSA-N 248.307 1.734 0 50 BDAA C[C@H]1CCN(Cc2ccco2)CCS1(=O)=O 192049872 SMOVZAOXOLVVRG-JTQLQIEISA-N 243.328 1.289 0 50 BDAA COC(=O)[C@@H]1CCC[C@H]1C1CCNCC1 1772715558 DRWDZIFMXMTCPR-WDEREUQCSA-N 211.305 1.575 0 50 BDAA COCC1(CNCc2cccnc2N)CCC1 952982416 WYOKHEBXOWSRFL-UHFFFAOYSA-N 235.331 1.570 0 50 BDAA O=C(O)c1[nH]nc(C2CC2)c1Br 38342469 AIIBDINTMMYKKB-UHFFFAOYSA-N 231.049 1.748 0 50 BDAA in-vitro CC(C)C[N@@]1C[C@H]1C(=O)N1CCCCC1 1857741686 MBTGLWRCIRODRD-FZMZJTMJSA-N 210.321 1.339 0 50 BDAA COc1nccnc1-c1cnc2c(c1)CCN2C 1875245703 MVDLVPWDIJBEHS-UHFFFAOYSA-N 242.282 1.540 0 50 BDAA CCOC(=O)C[C@H](N)c1ccc2c(c1)OCO2 330776 CUMDNQXYGSSDHW-VIFPVBQESA-N 237.255 1.368 0 50 BDAA in-vitro COCCNCCNC(=O)c1cscc1C 212789992 HYKYMIDCYBEPNE-UHFFFAOYSA-N 242.344 1.022 0 50 BDAA CC(C)C1(S(=O)(=O)N2CCCC2)CC1 631637158 QZQKHTWWWFLIGL-UHFFFAOYSA-N 217.334 1.601 0 50 BDAA C[C@@H]1CC[C@H](NC[C@](C)(O)CN(C)C)C[C@H]1C 239475416 AOCAKCXXIXRELJ-MQYQWHSLSA-N 242.407 1.713 0 50 BDAA Cc1nc(C)c(Cc2ccccc2)c(=O)[nH]1 12651870 UBKUGUJBUZFHDT-UHFFFAOYSA-N 214.268 1.978 0 50 BDAA CCN1C(=O)[C@@H]2CC(C)=C(C)C[C@H]2C1=O 18068533 TTYUQVQPVPJGEA-NXEZZACHSA-N 207.273 1.738 0 50 BDAA Cc1cc(C)c(-c2nc(C)nn2C[C@H](C)O)cn1 1857675885 HBJWJMFKKCEUKD-JTQLQIEISA-N 246.314 1.646 0 50 BDAA CC1=NN(c2nc(C)cc(C)n2)C(=O)[C@H]1C 4502289 DCLJFCKCPYGNBT-QMMMGPOBSA-N 218.260 1.452 0 50 BDAA Cc1cc(C)c(C(=O)N2CCN(C)CC2)c(C)c1 6698675 NNHYAUZTWVOLJK-UHFFFAOYSA-N 246.354 1.999 0 50 BDAA CC(=O)Nc1ccc(OCC(=O)O)c(Cl)c1 236749754 GYRIDSOXOUAMQA-UHFFFAOYSA-N 243.646 1.762 0 50 BDAA Cc1c(C(=O)N2CC[C@H](N)C2)oc2ccccc12 237766734 GMJVSIKOAARPTF-JTQLQIEISA-N 244.294 1.914 0 50 BDAA COCC[C@@H]1CCCN(Cc2nonc2C)C1 670460669 UFDLWPIRKPOMCD-NSHDSACASA-N 239.319 1.627 0 50 BDAA O=C(O)[C@@H]1[C@H]2CN(C(=O)[C@@H]3CC=CCC3)C[C@H]21 910795312 VDQHVWGXNYUWOC-ZNSHCXBVSA-N 235.283 1.132 0 50 BDAA COc1ccc(-n2nnc(C(=O)O)c2C)cc1 138627 IYWFMFVCWDZXMJ-UHFFFAOYSA-N 233.227 1.283 0 50 BDAA O=C1NCCN1Cc1cccc(Cl)c1 215758 BWBAZKSTBCFLBK-UHFFFAOYSA-N 210.664 1.865 0 50 BDAA COC(=O)C(=C/C=C/c1cccnc1)C(=O)OC 246169 GDQSALGAENTLKG-HWKANZROSA-N 247.250 1.367 0 50 BDAA CN(C)C[C@H](Oc1ccc(Cl)cc1)C(=O)O 3683812 YLSIJOCNWGAODF-JTQLQIEISA-N 243.690 1.734 0 50 BDAA CN1C(=O)/C(=C/c2ccccc2O)NC1=S 6578299 VOFPRCCRBAFVAN-VURMDHGXSA-N 234.280 1.080 0 50 BDAA CC(C)(C)OC(=O)N1CCCCN1CC(=O)O 12336493 MIWWHQRZCJRLSL-UHFFFAOYSA-N 244.291 1.319 0 50 BDAA O=C(O)C1[C@H]2CC[C@H]1[C@H]1CC[C@H]2C1C(=O)O 104952462 OPIRQTIRXFXKOA-XKTNFCBFSA-N 224.256 1.454 0 50 BDAA C[C@@H](c1ccccc1)n1cnnc1CCN 67908291 SCKSRWJAHQJRTP-JTQLQIEISA-N 216.288 1.389 0 50 BDAA CCCc1nccn1-c1cncc(N)c1 65529308 VSHNIQKEBCFDPM-UHFFFAOYSA-N 202.261 1.802 0 50 BDAA CC[C@H]1CCCCCN1C(=O)CCCN 158313076 DQUXLSFGIWWLKJ-NSHDSACASA-N 212.337 1.907 0 50 BDAA C[C@H]1C[C@@H](NC[C@H]2CN(C)CCO2)CC[C@H]1C 252552200 QDKBVOPWMUJSEI-RFGFWPKPSA-N 240.391 1.731 0 50 BDAA CCC[C@@H](N)c1cn(C2CCOCC2)nn1 229957293 CKVVGOQWHHDCPE-SNVBAGLBSA-N 224.308 1.430 0 50 BDAA C[C@@]1(CO)OCCc2c1[nH]c1ccccc21 71773803 NSLADCIUPLNVLJ-ZDUSSCGKSA-N 217.268 1.948 0 50 BDAA CNC(=O)N1CCC[C@H](C(F)(F)F)[C@@H]1C 334539555 DAUKZJMEEGKJIK-BQBZGAKWSA-N 224.226 1.989 0 50 BDAA NC(=O)N[C@H]1CCCc2c(F)cccc21 335266833 XGQIGFUXIALZRO-JTQLQIEISA-N 208.236 1.871 0 50 BDAA CC[C@H](O)CN[C@@H](c1cnn(C)c1)C(C)(C)C 339077315 LFRXZEBYVMRHOS-RYUDHWBXSA-N 239.363 1.868 0 50 BDAA Cc1nccn1CC(=O)c1cccc(C#N)c1 146550341 JDWWEBGWIHBPOD-UHFFFAOYSA-N 225.251 1.946 0 50 BDAA CC(C)(C)OC(=O)N[C@@H]1CC[C@H](O)C[C@H]1F 95743123 SSJLYZCXMMQWCU-DJLDLDEBSA-N 233.283 1.763 0 50 BDAA CCn1c[n+](Cc2cccc(C)c2)cn1 252499261 RXZLHGNWZWGCIT-UHFFFAOYSA-N 202.281 1.547 0 50 BDAA O=C(NCCc1ncc[nH]1)[C@H]1CC12CCC2 534633538 GZMROYCXXZFUGG-SECBINFHSA-N 219.288 1.259 0 50 BDAA CC(C)(C)OC(=O)N[C@H]1CC[C@@](O)(CN)CC1 263623777 KQEYQCSBPPAXAK-OTCDBFHCSA-N 244.335 1.144 0 50 BDAA COCC(=O)N1Cc2cc(C)ccc2O[C@H](C)C1 299778918 IQSZWJPNPFAJJV-LLVKDONJSA-N 249.310 1.751 0 50 BDAA C[C@H](O)CN(C)C(=O)N1[C@@H](C)CCC[C@H]1C 685939799 CMCOGBKPPQHWJR-AXFHLTTASA-N 228.336 1.682 0 50 BDAA CC(C)(O)Cn1nnnc1/C=C/c1ccccc1 164173666 ULBBULFSUMOKJP-CMDGGOBGSA-N 244.298 1.614 0 50 BDAA Cc1nn(C[C@H](O)COCC(C)C)c(C)c1C 170608282 VHRGCLNRWVGPTL-ZDUSSCGKSA-N 240.347 1.842 0 50 BDAA CNS(=O)(=O)c1cccc(C)c1F 273215815 PXJRMCHXJXWNJG-UHFFFAOYSA-N 203.238 1.042 0 50 BDAA CCOC(=O)Cc1nc2ccccc2[nH]1 59627 JTVPWPDLKUQDAU-UHFFFAOYSA-N 204.229 1.669 0 50 BDAA in-vitro COc1ccc(/C=C/C(=O)O)c(OC)c1 149358 YIKHDPHTFYWYJV-GQCTYLIASA-N 208.213 1.802 0 50 BDAA biogenic,in-vitro COC(=O)[C@H]1CC[C@@H]1C(=O)NC(C)(C)C 408063309 PXHHEELCQBVDOG-YUMQZZPRSA-N 213.277 1.100 0 50 BDAA O=C(O)COc1nc2ccccc2s1 1684518 OPQIOIYLAKHILI-UHFFFAOYSA-N 209.226 1.760 0 50 BDAA in-vitro NCCCCc1ccc2c(n1)NCCC2 2527504 QFRQJEGTZVFEJQ-UHFFFAOYSA-N 205.305 1.721 0 50 BDAA in-vitro O=C(c1ccccc1Cl)N1CCNCC1 2528783 UKXGHBPPSTVPJO-UHFFFAOYSA-N 224.691 1.385 0 50 BDAA in-vitro COC(=O)[C@@H](NC(=O)C(C)C)c1ccccc1 5384014 BBIAZVMAEQDDAJ-NSHDSACASA-N 235.283 1.673 0 50 BDAA Cc1cc(C)c(C)c(OCc2nnn(C)n2)c1 330835000 HZQFBUNQFFSBCM-UHFFFAOYSA-N 232.287 1.714 0 50 BDAA Cc1cnc(N[C@@H]2CC[C@@H](CN)C2)nc1 382455333 QGCMTXAURYWOSQ-NXEZZACHSA-N 206.293 1.324 0 50 BDAA O=C(CSc1ccccc1)Nc1nnc[nH]1 5647632 UYKWATWHZCCVCV-UHFFFAOYSA-N 234.284 1.536 0 50 BDAA CO[C@@H]1C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1 19434960 COHIMMPWCAHSFN-SFYZADRCSA-N 245.275 1.095 0 50 BDAA CC(C)(C)OC(=O)N[C@@H]1[C@@H]2CNC[C@H]1C2 169804370 WULUIRLXYWAJQJ-BRPSZJMVSA-N 212.293 1.119 0 50 BDAA COC(=O)Nc1ccc(NC(C)=O)cc1 199721 VUSGRTSQVXUPLK-UHFFFAOYSA-N 208.217 1.823 0 50 BDAA C=CC(=O)N1CCc2c(F)cccc2C1 863970800 UJXXRKHLMHMGCG-UHFFFAOYSA-N 205.232 1.896 0 50 BDAA Oc1n[nH]c(-c2cnc3cc(F)ccc3c2)n1 1875250078 WAZUWQMLPNAIMC-UHFFFAOYSA-N 230.202 1.865 0 50 BDAA CC(C)(C)OC(=O)N1CCC[C@@H](CCN)C1 4202887 GYLAYRXNMUUXJS-JTQLQIEISA-N 228.336 1.982 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CCCCCN1 12336496 GDPUYKCOMIFDPO-UHFFFAOYSA-N 200.282 1.912 0 50 BDAA in-vitro CC(=O)N[C@H](c1cc[nH]n1)C(F)(F)F 1875299557 OPPBVRFYLADVAC-ZCFIWIBFSA-N 207.155 1.149 0 50 BDAA CCC[C@@H](CNc1nccnc1OC)N(C)C 534655498 PKTNXKJFIZYZAR-JTQLQIEISA-N 238.335 1.627 0 50 BDAA Cc1ncn(Cc2nnn(C(C)(C)C)n2)c1C 653556100 NQFWOGWFLMEVJE-UHFFFAOYSA-N 234.307 1.290 0 50 BDAA O=C(O)[C@H](O)Cc1c[nH]c2ccccc12 39099 XGILAAMKEQUXLS-SNVBAGLBSA-N 205.213 1.156 0 50 BDAA endogenous,in-man Cc1nn(C)c2[nH]c(=O)cc(C(F)(F)F)c12 269210 KZACOJWFPMIYLZ-UHFFFAOYSA-N 231.177 1.589 0 50 BDAA CCCc1nc(N)sc1C(=O)OCC 343080 JTRJDESRRBKKDQ-UHFFFAOYSA-N 214.290 1.855 0 50 BDAA CC(=O)c1cccc(N2C[C@@H](C(=O)O)CC2=O)c1 386541 DOOHFSCDNBLYNO-JTQLQIEISA-N 247.250 1.327 0 50 BDAA CN(C)c1ccc(NC(=O)c2cnsn2)cc1 479774 MMQAYCGYYDVJFN-UHFFFAOYSA-N 248.311 1.856 0 50 BDAA COc1ccc(C2(C(=O)O)CCOCC2)cc1 608899 HUAOQQIUUYXNFN-UHFFFAOYSA-N 236.267 1.828 0 50 BDAA biogenic Cc1nn2c(-c3ccncc3)nnc2s1 2336842 DHZVOFWMIATXQZ-UHFFFAOYSA-N 217.257 1.556 0 50 BDAA NC(=O)N[C@H](CC(=O)O)c1ccc(Cl)cc1 3308467 WOSVIUFZAGUVTB-MRVPVSSYSA-N 242.662 1.524 0 50 BDAA CC(=O)N(C)Cc1nc(-c2ccccc2)no1 6730677 AYDHIFDBAZYBEL-UHFFFAOYSA-N 231.255 1.715 0 50 BDAA O=C(Nc1ccccc1)[C@H]1CCCNC1 8075030 OMRRMLNZFJXOTG-JTQLQIEISA-N 204.273 1.625 0 50 BDAA Clc1c[nH]c2ncnc(N3CCNCC3)c12 118445079 ATDHCJJYGSDWKB-UHFFFAOYSA-N 237.694 1.021 0 50 BDAA Cc1c(NC(=O)Cc2cccs2)cnn1C 177251435 UMVRIFRYVUIAKD-UHFFFAOYSA-N 235.312 1.971 0 50 BDAA O=C1OC2(CCNCC2)c2c(F)cccc21 114485764 OLQAFVWZUZWVCI-UHFFFAOYSA-N 221.231 1.575 0 50 BDAA CCN1C(=O)/C(=C/c2ccco2)NC1=S 200170 YEPNSNFKSZIXFM-VURMDHGXSA-N 222.269 1.357 0 50 BDAA CN1CC[C@H](C(=O)N2CC3(CCCCC3)C2)C1 334356498 NLZIHEJQTPJRMY-LBPRGKRZSA-N 236.359 1.731 0 50 BDAA CC(C)=C1[C@H]2C=C[C@H]1[C@@H](C(=O)O)[C@@H]2C(=O)O 216305767 IKLSQBFKMHKBBC-KHUVANEUSA-N 222.240 1.540 0 50 BDAA CCc1cc(N[C@H](C)CO)n2nc(C)c(C)c2n1 72457860 JRHOPUBGYGBOEQ-MRVPVSSYSA-N 248.330 1.701 0 50 BDAA NC[C@@H]1CCN(Cc2ccncc2Cl)C1 84085843 XTIBMGMFXHFUOX-VIFPVBQESA-N 225.723 1.516 0 50 BDAA Cn1cc(Br)cc(F)c1=O 82046697 MQHMCILGEDOEQQ-UHFFFAOYSA-N 206.014 1.287 0 50 BDAA CCc1nc(C)c(C(=O)N2CCCC2)c(C)n1 2325771017 QGIVCMYYBUVQNC-UHFFFAOYSA-N 233.315 1.892 0 50 BDAA CO[C@H]1COC[C@@H]1Nc1cnc2ccccc2n1 290717657 PBGCBDYYTNTVRI-RYUDHWBXSA-N 245.282 1.456 0 50 BDAA Cc1nonc1CN(C)CC1(CO)CCCC1 670450663 IEXHOTLZIGBFGB-UHFFFAOYSA-N 239.319 1.363 0 50 BDAA CC(C)(C)OC(=O)N1CC2(CC(N)C2)C1 50183965 WJDUCDSPGKNBBW-UHFFFAOYSA-N 212.293 1.345 0 50 BDAA in-vitro C=CC(=O)N1CCO[C@@H](CC(F)(F)F)C1 699133501 AOLUMNBMQOSOSW-ZETCQYMHSA-N 223.194 1.352 0 50 BDAA CC(C)N(C)C(=O)N1CCN2C[C@@H](F)C[C@H]2C1 952881114 KKZSUDJYGFTBHU-QWRGUYRKSA-N 243.326 1.175 0 50 BDAA CC(C)C[C@@H](N)[C@]1(O)CCCSC1 958528746 UBHCQMKYYVTJBB-ZJUUUORDSA-N 203.351 1.618 0 50 BDAA CC(C)NC(=O)c1nnc2n1CCCCCC2 630950483 CJPWAHMHGHZFCL-UHFFFAOYSA-N 236.319 1.533 0 50 BDAA C=CC(=O)N1CC=C(c2ccnn2C)CC1 585140660 BYCQJBXFJMBOJL-UHFFFAOYSA-N 217.272 1.222 0 50 BDAA Cc1cnc(NCCc2nc(C)cc(C)n2)nc1 1615536550 RINSXDHNPZRPRZ-UHFFFAOYSA-N 243.314 1.846 0 50 BDAA Cc1ccc(C(=O)NC2(C(=O)O)CC2)cc1C 203658544 AEAMPALIAJUCAV-UHFFFAOYSA-N 233.267 1.650 0 50 BDAA C[C@H](O)CN(C[C@H](C)O)C[C@H]1CC=CCC1 2489751 OBFTVZRVSNHQDB-AVGNSLFASA-N 227.348 1.406 0 50 BDAA C[C@H]1C[C@H](NC(=O)/C=C/C(=O)O)CC(C)(C)C1 1045033 VJVRSOGEUWANMN-AWAZDUCLSA-N 239.315 1.958 0 50 BDAA CN1CC[C@@H](n2ccnc2-c2ccccn2)C1=O 1875246152 IZUGLMHUANVNJJ-LLVKDONJSA-N 242.282 1.348 0 50 BDAA N=C(N)NC(=N)Nc1ccc(F)c(Cl)c1 88731 WEVBBIBQCXPDKL-UHFFFAOYSA-N 229.646 1.309 0 50 BDAA in-vitro Cc1nc(-c2cnccn2)sc1C(=O)O 158928 XDZXQDHRHGIPRN-UHFFFAOYSA-N 221.241 1.607 0 50 BDAA in-vitro CCOCSc1nnc(CC)n1C 225583628 KXTQHCHQBVIFQC-UHFFFAOYSA-N 201.295 1.464 0 50 BDAA CSc1ncc(C(=O)O)c(SC)n1 1676873 ODSORSOVOMCEHN-UHFFFAOYSA-N 216.287 1.619 0 50 BDAA in-vitro C[C@H]1CC(=O)Nc2ccccc2N1C=O 3671079 PJDQQYIQVKQXGG-QMMMGPOBSA-N 204.229 1.380 0 50 BDAA in-vitro CCN(CC)CCc1nnc(N)s1 4512019 JHUJNSGTROUQNM-UHFFFAOYSA-N 200.311 1.005 0 50 BDAA in-vitro CNC(=O)[C@H](NC)c1ccc(Cl)cc1 34781293 ODSUDGUYWWIADP-SECBINFHSA-N 212.680 1.347 0 50 BDAA in-vitro Cc1ccc(CN(C)C(=O)CN2CCCC2)nc1 822357639 KEWDBCXOURCBBW-UHFFFAOYSA-N 247.342 1.444 0 50 BDAA CC(C)(CO)CN1C(=O)c2ccccc2C1=O 34928981 JGBKYGFUCFYSMT-UHFFFAOYSA-N 233.267 1.301 0 50 BDAA in-vitro CC[C@@H]1C[C@H]1C(=O)Nc1ccc(C(=O)OC)nc1 590718895 DRPCITGJLUZWJB-PSASIEDQSA-N 248.282 1.853 0 50 BDAA C=CC(=O)N(C)[C@H]1CCN(CC)C[C@H]1C 1262555248 LDRVMLMBNSLCBA-MNOVXSKESA-N 210.321 1.361 0 50 BDAA CC(=O)c1ccc(N2CCNCC2)c(F)c1 52575 MJBNVFIETIHRNU-UHFFFAOYSA-N 222.263 1.438 0 50 BDAA in-vitro NC(=O)c1ccc(F)cc1Br 19517384 IWODMEGZVDWKPK-UHFFFAOYSA-N 218.025 1.687 0 50 BDAA in-vitro O=C(NC1CCC1)c1cccc2nc(CO)[nH]c12 906611297 ZIFGAYAOLUOCEC-UHFFFAOYSA-N 245.282 1.338 0 50 BDAA O=C(NOCC1CC1)c1cnc(C2CC2)nc1O 828197280 CONJJRQEPVEXBD-UHFFFAOYSA-N 249.270 1.131 0 50 BDAA CCc1ccccc1O[C@H](C)C(=O)NC 20047712 OSYHDEUTNNJWOW-SECBINFHSA-N 207.273 1.762 0 50 BDAA Cn1ncc2c1C[C@H](C(=O)O)[C@@H](C(F)(F)F)N2 1772718100 SNJRXZVRNBGZCC-FFWSUHOLSA-N 249.192 1.020 0 50 BDAA CC1(O)CN(C(=O)c2cc3ccc(O)cc3[nH]2)C1 1776005562 GPLNCNGHHIPBCL-UHFFFAOYSA-N 246.266 1.080 0 50 BDAA CCc1cc(C(=O)N(CC)c2cnn(C)c2)no1 898439526 SKUALHVGOWYBQT-UHFFFAOYSA-N 248.286 1.637 0 50 BDAA Cc1cccc(C)c1OC[C@@H]1CNC(=O)O1 204071 KEDKHCGOOYEMOY-JTQLQIEISA-N 221.256 1.791 0 50 BDAA COc1ccc([C@H](O)C(=O)O)cc1Cl 395709 CRCOCWUKCBKJJH-QMMMGPOBSA-N 216.620 1.467 0 50 BDAA COc1cc2cc(C(=O)O)n(C)c2cc1OC 3881740 ANSUPYBJVNMSJB-UHFFFAOYSA-N 235.239 1.894 0 50 BDAA biogenic Cc1nnc([C@H](C)N(C)C[C@H]2CCCO2)o1 246074273 DDMUMKDOUKUFEG-WCBMZHEXSA-N 225.292 1.550 0 50 BDAA CCCN1CCO[C@@H]2c3cc(O)ccc3OC[C@H]21 25726114 YOILXOMTHPUMRG-TZMCWYRMSA-N 249.310 1.937 0 50 BDAA in-vitro CC1(C)O[C@@H]2OC[C@@]3(COC(C)(C)O3)[C@@H]2O1 100056870 WGCOBUGUSFKJSL-VHSKPIJISA-N 230.260 1.016 0 50 BDAA COC1CCC(N[C@@H]2C=C[C@H](CO)C2)CC1 134880063 ICRNWPXTQZTSET-GMKTYKIGSA-N 225.332 1.471 0 50 BDAA COc1n[nH]cc1I 115962863 AKAILQXICKUNET-UHFFFAOYSA-N 224.001 1.023 0 50 BDAA CCn1cnc2cc(C(=O)OC)ccc21 65337201 GFXIRPRUJJRIKQ-UHFFFAOYSA-N 204.229 1.843 0 50 BDAA CN1CCN(C/C=C/c2ccco2)CC1 23281293 ICRNIXGMCSLARP-DUXPYHPUSA-N 206.289 1.540 0 50 BDAA C[C@H](CO)NCCN1CCc2ccccc2C1 65404571 JJDSKTLVLFBHKD-GFCCVEGCSA-N 234.343 1.015 0 50 BDAA COc1c(Cl)ccc2ncc(=O)[nH]c12 34481657 WMDMQPUOPQQZSF-UHFFFAOYSA-N 210.620 1.585 0 50 BDAA O=C(Nc1nccs1)[C@H]1CCc2nccn2C1 363161000 ODORJJRSUWMDIX-QMMMGPOBSA-N 248.311 1.541 0 50 BDAA CCOC(=O)[C@H]1CCNC12CCSCC2 261115243 FPIDXJLMGJTUOZ-SECBINFHSA-N 229.345 1.425 0 50 BDAA C[C@H]1CCNC[C@H]1NC(=O)OC(C)(C)C 39093806 SBAAVGHNGCRJNY-DTWKUNHWSA-N 214.309 1.509 0 50 BDAA C[C@]1(C(=O)N2CC[C@]3(CCOC3)C2)CCOC1 334585505 ILXYISIQSXRRMJ-STQMWFEESA-N 239.315 1.052 0 50 BDAA O[C@@H]1CCN(CCC2(O)CCC2)C12CCCC2 334645838 NTDREGJJPHMJDW-GFCCVEGCSA-N 239.359 1.671 0 50 BDAA COC(=O)c1ccc(Br)c(OC)n1 47202550 SLRACMVCMVIRFA-UHFFFAOYSA-N 246.060 1.639 0 50 BDAA COC(=O)C1=C(C(=O)OC)C2(C=CC13CC3)CC2 45071771 XVYOSATVGNNKAE-UHFFFAOYSA-N 248.278 1.759 0 50 BDAA COc1ccc(-c2cnn(C)c2C(C)=O)cn1 426563185 UJPFSZHNKIYVBD-UHFFFAOYSA-N 231.255 1.693 0 50 BDAA CCOC(=O)c1cc(Cl)nc2[nH]ncc12 145728680 BHOSGXRYZJHZJD-UHFFFAOYSA-N 225.635 1.788 0 50 BDAA CC1(C(=O)NCC2CC(F)(F)C2)COC1 335900107 AFQQYHBMVGKVAF-UHFFFAOYSA-N 219.231 1.184 0 50 BDAA CC(C)(C)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C12CC2 248229234 KIEBMBPDIUBEFP-DBIOUOCHSA-N 245.322 1.982 0 50 BDAA O=C(O)[C@@H]1[C@H]2C=C[C@H]3[C@H](C(=O)O)[C@H]4C=C[C@@H]1[C@@H]4[C@H]23 247379298 IWODBGOLHQAYHC-CPZRQDORSA-N 246.262 1.252 0 50 BDAA O=C(CCCCCn1cccc1)Nc1nn[nH]n1 604418534 LPUVTNGEJQQZTG-UHFFFAOYSA-N 248.290 1.200 0 50 BDAA CCOC(=O)c1nc(OC)c(C)s1 616582083 ASYSQZHBVSRABE-UHFFFAOYSA-N 201.247 1.637 0 50 BDAA Nc1ncc(Br)nc1C1CC1 584628536 MXVFWKKPWINLDU-UHFFFAOYSA-N 214.066 1.699 0 50 BDAA Cc1c[nH]c(C(=O)NCCc2nccs2)n1 584884273 NJBBBBXVEVDRJE-UHFFFAOYSA-N 236.300 1.147 0 50 BDAA CC(=O)N1C[C@@H](C)Oc2c(F)cccc21 185547546 QFYVKVSXHXQAQZ-SSDOTTSWSA-N 209.220 1.960 0 50 BDAA CO[C@@H](C)C(=O)N1CCC[C@@H](CCC(=O)O)C1 169148324 XDIBQTRCMLFYDR-UWVGGRQHSA-N 243.303 1.125 0 50 BDAA O=C(CCc1ccsc1)NCCNC1CC1 170676830 DOJVBDQGJAACQW-UHFFFAOYSA-N 238.356 1.549 0 50 BDAA c1cc(CN[C@H]2CCCN3CCCC[C@H]23)n[nH]1 655855157 DBESMMQDQGOTIH-QWHCGFSZSA-N 234.347 1.516 0 50 BDAA CC(=O)c1cc(CN2CC[C@H](O)[C@@H](C)C2)on1 583448834 QQZMEYRLSNHECG-UFBFGSQYSA-N 238.287 1.080 0 50 BDAA Cc1nc(Cl)cc(=N[C@H](C)C2(CO)CC2)[nH]1 585098852 IYTWEORHJVACNV-SSDOTTSWSA-N 241.722 1.433 0 50 BDAA O=C(N=c1ccc(C2CC2)n[nH]1)N1CC=CC1 585119973 DERQFCMJNJMGDT-UHFFFAOYSA-N 230.271 1.180 0 50 BDAA COc1ccc(-c2cccnc2N(C)C)nn1 1857726467 SMBMXTZUKJTIEB-UHFFFAOYSA-N 230.271 1.613 0 50 BDAA CCOC(=O)CC(C(=O)OCC)=C(C)C 1696998 FSUBDXPWXDGTBG-UHFFFAOYSA-N 214.261 1.839 0 50 BDAA in-vitro CC[C@H](C(=O)O)N1Cc2ccccc2C1=O 7076531 KOISFQPSDTYGKX-SNVBAGLBSA-N 219.240 1.506 0 50 BDAA in-vitro O=C(Nc1ccsc1)N1C[C@@H](O)C2(CC2)C1 336121392 HPIDRMWPVMZHEK-SECBINFHSA-N 238.312 1.737 0 50 BDAA O=C(O)[C@@H]1[C@H]2CC[C@@]1(c1ccccn1)C2 757123923 WAODLADIHHUPAI-PEXQALLHSA-N 203.241 1.834 0 50 BDAA c1ccc(CN2C[C@H]3NCCC[C@@H]3C2)cc1 22462414 AFYZAHZKOFBVLE-ZIAGYGMSSA-N 216.328 1.870 0 50 BDAA in-vitro CN(C)CCCn1cnc2ccccc2c1=O 5610591 UWELDGAVVGIHCS-UHFFFAOYSA-N 231.299 1.348 0 50 BDAA Cc1cc(C)n(-c2ccc(Cl)nn2)n1 125743 OVXSFTFBSBIDMM-UHFFFAOYSA-N 208.652 1.933 0 50 BDAA in-vitro CCCC[C@H](C)C(=O)N[C@H](C)c1nnnn1C 225703597 ULKCVGMNDVTGOR-DTWKUNHWSA-N 239.323 1.214 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2C[C@H]1C[C@H]2C(=O)O 238852541 GMGUVTWUHZJSAF-HRDYMLBCSA-N 241.287 1.717 0 50 BDAA in-vitro C[C@@H]1CCN(S(C)(=O)=O)[C@H]2CCCC[C@H]21 247832958 MGXCXOSKJRYCHI-VWYCJHECSA-N 231.361 1.847 0 50 BDAA CCC[C@@H]1CCN(c2ccc(C(N)=O)cn2)C1 1875365191 XWLISXULCOWNFW-SNVBAGLBSA-N 233.315 1.807 0 50 BDAA Cc1c[nH]nc1-c1noc(CC2CC2)n1 2325774448 DDKNLMCWFLOILO-UHFFFAOYSA-N 204.233 1.721 0 50 BDAA O=C(Cc1c[nH]c2ccccc2c1=O)N1CCC1 2325798483 WXMIEUNPEJIMMX-UHFFFAOYSA-N 242.278 1.303 0 50 BDAA COc1cc2c(CCNC(C)=O)c[nH]c2cc1O 57344 OMYMRCXOJJZYKE-UHFFFAOYSA-N 248.282 1.561 0 50 BDAA endogenous,world COC(=O)[C@H]1CC(=O)O[C@@H]1c1ccccc1 227424 UTMMTSFNCUGDPF-GXSJLCMTSA-N 220.224 1.464 0 50 BDAA CCn1ccnc1[C@H](O)c1ccc(OC)cc1 233881 LIYXRZIUENQRCL-GFCCVEGCSA-N 232.283 1.993 0 50 BDAA COC[C@@H](O)CSc1nc2ccccc2o1 245758 CELQNDQHCZDJTD-MRVPVSSYSA-N 239.296 1.927 0 50 BDAA Cc1cc(F)c(F)cc1C(=O)Cn1cncn1 758066 PSZGALFXRZIOSZ-UHFFFAOYSA-N 237.209 1.748 0 50 BDAA CCCOC(=O)CN1C(=O)c2ccccc2C1=O 2480874 GOGCRSPYAVSORZ-UHFFFAOYSA-N 247.250 1.236 0 50 BDAA C[C@H](O)c1cccc(NC(=O)/C=C/C(=O)O)c1 4818927 FXPAPIOUHHIKAX-GJIOHYHPSA-N 235.239 1.319 0 50 BDAA CSc1ncc(C(=O)O)c(C(F)(F)F)n1 6857804 ZKPUESBDOBYRQN-UHFFFAOYSA-N 238.190 1.916 0 50 BDAA CC1=NNC(=O)[C@H]1c1c[nH]c2ccccc12 100741185 WIUTWYYULFLKTA-LLVKDONJSA-N 213.240 1.757 0 50 BDAA Cc1cccc(N2CCN(CC(=O)O)CC2)c1 8414716 LZRPINZXOKDUBQ-UHFFFAOYSA-N 234.299 1.202 0 50 BDAA C[C@H](Nc1cnccn1)C(=O)NC(C)(C)C 113924909 HYSDSVZZNLKUTH-QMMMGPOBSA-N 222.292 1.192 0 50 BDAA O=Cc1c(F)c(F)c(C=O)c(F)c1F 21982995 WJHRAPYKYJKACM-UHFFFAOYSA-N 206.094 1.868 0 50 BDAA Cc1cc(C(N)=O)c(-c2c(C)n[nH]c2C)nc1C 215023476 CXVSMJDPJLDEDI-UHFFFAOYSA-N 244.298 1.804 0 50 BDAA CCOC(=O)[C@H](C)N1C[C@@H](C)O[C@H](C2CC2)C1 328588767 OSFXFTNHHMORHX-SCVCMEIPSA-N 241.331 1.437 0 50 BDAA Ic1c[nH]c2ncncc12 39077377 IZYCEYOIUVOAQW-UHFFFAOYSA-N 245.023 1.563 0 50 BDAA in-vitro NCc1cccc(NC(=O)N2CCOCC2)c1 34959088 GSRWSEBMNUOOKK-UHFFFAOYSA-N 235.287 1.009 0 50 BDAA Fc1cnc(N2CCC[C@@H]2C(F)F)nc1 334446686 PTYCTUKAXCTULP-SSDOTTSWSA-N 217.194 1.850 0 50 BDAA C[C@H]1CCN(C(=O)OC(C)(C)C)CC(=O)N1 146465555 FLTMDHUNVKMYNG-QMMMGPOBSA-N 228.292 1.132 0 50 BDAA O[C@@H]1COCCN(Cc2cccc(F)c2)C1 294797009 MMQZGILATNUEIB-LBPRGKRZSA-N 225.263 1.019 0 50 BDAA N[C@@H]1CC[C@H]2CN(C(=O)CC(F)(F)F)C[C@H]12 185083093 LHJWXPGDHRRWHU-BIIVOSGPSA-N 236.237 1.135 0 50 BDAA C[C@H](CNC(=O)c1ocnc1C1CC1)C(=O)O 630136303 AKNSXHGCMXXEOH-ZCFIWIBFSA-N 238.243 1.003 0 50 BDAA CC1(Cn2ccnc2-c2cnc[nH]2)COC1 1940198365 JYPDXVSFAUGOCO-UHFFFAOYSA-N 218.260 1.310 0 50 BDAA COC(=O)c1ccc2c(c1)C[C@H]([C@H](C)N)CO2 675063381 DWECNXLLMVUDKR-KWQFWETISA-N 235.283 1.372 0 50 BDAA C[C@H]1CCCCN1CC(=O)NC[C@H]1CCCO1 239761242 CJGYWRYITGLFND-NWDGAFQWSA-N 240.347 1.156 0 50 BDAA COc1cccc([C@H]2CNC[C@@H]2C(=O)O)c1 54965250 DPBJZZNRRNSKIH-MNOVXSKESA-N 221.256 1.083 0 50 BDAA in-vitro Cc1nn(C)cc1NC(=O)CCc1ccnn1C 772090342 VUQYCBJBTLJMOT-UHFFFAOYSA-N 247.302 1.033 0 50 BDAA COC(=O)[C@H]1CCC[C@H]1C1CCNCC1 1772715557 DRWDZIFMXMTCPR-QWRGUYRKSA-N 211.305 1.575 0 50 BDAA COc1cc(CN)ccc1OC[C@H]1CCCO1 14000203 ZSKDHYZLZGYADN-LLVKDONJSA-N 237.299 1.712 0 50 BDAA Cc1nn(C)cc1NC(=O)c1cccn1C 584907065 NIVIQKQUMGKABQ-UHFFFAOYSA-N 218.260 1.319 0 50 BDAA C=CC(=O)NCc1ccnc(OC2CCC2)c1 1776000210 PFWFOIIOUDOPJI-UHFFFAOYSA-N 232.283 1.815 0 50 BDAA C=CC(=O)N1CC[C@@](O)(c2cccc(F)c2)C1 1776003441 PGNYVCDRDBFWPK-ZDUSSCGKSA-N 235.258 1.432 0 50 BDAA CC1(C)CCC[C@@H]1NCc1nccc(N)n1 191844979 XGAFJGILUXAXQP-VIFPVBQESA-N 220.320 1.727 0 50 BDAA CCOCSc1nncn1C(C)C 195562299 GOCWYCACSSXCMO-UHFFFAOYSA-N 201.295 1.945 0 50 BDAA C[C@@]1(c2nnc3n2CCCC3)CCCO1 1614974102 WJQDDKVAFZQLPK-NSHDSACASA-N 207.277 1.640 0 50 BDAA N=C(NCCO)NC12CC3CC(CC(C3)C1)C2 1615613825 ZGZAKIHTUWPTMD-UHFFFAOYSA-N 237.347 1.061 0 50 BDAA CN(C)c1cccc(C(=O)NC[C@@H]2CCCO2)c1 30145 SUNHVMALZKDCNK-ZDUSSCGKSA-N 248.326 1.661 0 50 BDAA C=CCNC(=O)[C@@H]1CC[C@@](C)(C(=O)O)C1(C)C 1685247 LEBHALSQCBVOKB-ZANVPECISA-N 239.315 1.816 0 50 BDAA COC(=O)N[C@H]1COc2c(F)cc(F)cc2C1 116522671 TZCLAZJPZGHFBN-MRVPVSSYSA-N 243.209 1.624 0 50 BDAA CC(C)n1cc(NC(=O)C2CCOCC2)nn1 1857716303 GIOSIRZHUNFQCP-UHFFFAOYSA-N 238.291 1.224 0 50 BDAA O=C(c1cnn2ccncc12)N1CCC12CCC2 329291889 QZPBMCYMXUXUPB-UHFFFAOYSA-N 242.282 1.498 0 50 BDAA O=C(O)c1cccc(Nc2ncccn2)c1 13536172 JCCQTGJTDPBYJP-UHFFFAOYSA-N 215.212 1.918 0 50 BDAA in-vitro CN1CCN(CCC(=O)O)Cc2ccccc21 265200858 APTUHUBPCYZNMV-UHFFFAOYSA-N 234.299 1.413 0 50 BDAA CN1CCC(O)(c2cccc(Cl)n2)CC1 36427005 WCYITQHDNRJEQQ-UHFFFAOYSA-N 226.707 1.648 0 50 BDAA in-vitro CCOC(=O)c1ccc2oc(=O)n(C)c2c1 15019425 LAXSTQWHBZWJBX-UHFFFAOYSA-N 221.212 1.308 0 50 BDAA FC(F)(F)c1cnccc1N1CCCNCC1 204095758 GIYSAKCXGMEULM-UHFFFAOYSA-N 245.248 1.900 0 50 BDAA COc1ccc(NC(=O)CC(=O)O)cc1 3125135 RCVPARJLXXAYQW-UHFFFAOYSA-N 209.201 1.108 0 50 BDAA in-vitro COc1cccc(OC)c1C(=O)Nc1nc[nH]n1 6182481 NKVRYPIUKOXBQE-UHFFFAOYSA-N 248.242 1.074 0 50 BDAA CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]21)c1nnn[nH]1 242047843 VQORVLYIYKGCQJ-QCLAVDOMSA-N 249.318 1.203 0 50 BDAA CC[C@H](C)[C@@H](NC(=O)[C@H]1CCCCO1)C(=O)O 250286218 LGGVWDHSBIKDOX-IVZWLZJFSA-N 243.303 1.171 0 50 BDAA CCc1nocc1CN1CC[C@@]2(CCCNC2)C1 852748185 MDRZHQBIECJNKY-CQSZACIVSA-N 249.358 1.813 0 50 BDAA CC1(C)C[N@@]1S(=O)(=O)c1ccccc1 1857666573 HNEYNSXDWHFILB-LLVKDONJSA-N 211.286 1.470 0 50 BDAA C[C@H]1CO[C@H](C(=O)OCCc2cncs2)C1 885579496 KKAOYVCPFPAXOT-SCZZXKLOSA-N 241.312 1.654 0 50 BDAA C[C@@H]1OCC[C@@]1(C)NCCN1CCCCC1 309828619 XXPPZZYJYFKPQZ-QWHCGFSZSA-N 226.364 1.629 0 50 BDAA Cc1ccc(C(=O)N2CCC[C@H](O)CC2)c(C)n1 335945798 BFKWZEGWIZZQNL-LBPRGKRZSA-N 248.326 1.685 0 50 BDAA C[C@@H]1CC[C@H](C(=O)O)N1C(=O)c1ccc(N)cc1 849366449 ZPQPBPMHEBHBMO-LDYMZIIASA-N 248.282 1.347 0 50 BDAA COC(=O)[C@H]1CN(c2ccccc2)N=C1C(C)=O 4281874 MXTRLRLVEPGNQC-NSHDSACASA-N 246.266 1.241 0 50 BDAA Cc1cc(C)n(C(=O)c2ccc3c(c2)OCO3)n1 53493 IXCICYVXWKMZOL-UHFFFAOYSA-N 244.250 1.917 0 50 BDAA O=C1CSC(Nc2cccc(C(=O)O)c2)=N1 1134764 HTKXUEDHHKANNP-UHFFFAOYSA-N 236.252 1.426 0 50 BDAA CC(=O)N1CCN(c2ccccc2C)CC1 1561682 JBTQRFMTDYRGLH-UHFFFAOYSA-N 218.300 1.664 0 50 BDAA CCOC(=O)CNC(=O)NCc1ccccc1 1753366 JOGHOEBNQXZSDF-UHFFFAOYSA-N 236.271 1.049 0 50 BDAA in-vitro COC(=O)c1[nH]c2cc(OC)ccc2c1C=O 2527011 CSTAQZMFVOKNJA-UHFFFAOYSA-N 233.223 1.776 0 50 BDAA OCCCNC(=S)Nc1ccccc1F 2818387 QGUXXNKYASKHJU-UHFFFAOYSA-N 228.292 1.495 0 50 BDAA CC(=O)Nc1sc(C(C)=O)c(C)c1C(=O)O 4992602 BPZXHDJOSDIPCL-UHFFFAOYSA-N 241.268 1.916 0 50 BDAA CS[C@@]1(CO)[C@H]2C=C[C@H]1CC21OCCO1 104297206 WZFQMVXBKKXATE-IVZWLZJFSA-N 228.313 1.030 0 50 BDAA c1csc(CNCC2CCNCC2)c1 10434630 VABJJJZVPVSAAJ-UHFFFAOYSA-N 210.346 1.837 0 50 BDAA NC(=O)C1CCN([C@H]2C[C@H]3CC[C@H]2C3)CC1 103575337 WYOCGXCZSPPWEQ-DLOVCJGASA-N 222.332 1.372 0 50 BDAA O=C1c2cccnc2CN1CCCn1ccnc1 65403506 PJMKXWXCUVIEBK-UHFFFAOYSA-N 242.282 1.324 0 50 BDAA CC(=O)Nc1cc(C(=O)O)c(Cl)cn1 65337594 ORAHTDAWLWQGPL-UHFFFAOYSA-N 214.608 1.392 0 50 BDAA O=C(O)c1cn(Cc2ccccc2)nn1 8754364 MIGIDQCWBSDLTO-UHFFFAOYSA-N 203.201 1.025 0 50 BDAA in-vitro C(CC[C@H]1CCCO1)CNC1CCNCC1 67841919 XZAPTWKYWRWOHI-ZDUSSCGKSA-N 226.364 1.677 0 50 BDAA Cc1nccn1-c1ccc(CN[C@H](C)CO)cc1 65396510 SHBSKHUHIVDWQG-LLVKDONJSA-N 245.326 1.651 0 50 BDAA O=C(COc1ncccn1)Nc1ccc(F)cc1 72441978 KEAZWZIWFKFXJM-UHFFFAOYSA-N 247.229 1.633 0 50 BDAA C[C@H](CC(=O)O)CC(=O)N1C[C@H](C)C[C@@H](C)C1 216067325 RBXBZCVQGXQQDT-HBNTYKKESA-N 241.331 1.992 0 50 BDAA CCCc1cc(Cl)n2nc(OC)nc2n1 129696045 HWFQZMDAFKWPCV-UHFFFAOYSA-N 226.667 1.739 0 50 BDAA Cc1ccc(/C=C/C(=O)N2CCC[C@H](N)C2)o1 158069006 CIOOIYIWTMLLDD-MLRMMBSGSA-N 234.299 1.551 0 50 BDAA C[C@@H](C(=O)Nc1cnns1)C(F)(F)F 335690498 KDVWLMKYCMOACR-VKHMYHEASA-N 225.195 1.675 0 50 BDAA CCN(C)C(=O)N1C[C@H](F)C[C@H]1C(=N)O 336558882 OFKNQQDUIQHCQW-RQJHMYQMSA-N 217.244 1.006 0 50 BDAA C[C@@]1(NCc2c(F)cccc2F)CCOC1=O 289433960 DCZHGGHCPCLCHD-GFCCVEGCSA-N 241.237 1.760 0 50 BDAA CN(CCCO)c1nccc(-c2cccnc2)n1 96132959 QPDOUCDRQBWQGC-UHFFFAOYSA-N 244.298 1.357 0 50 BDAA COc1ccc(OC)c(/C=C\C(N)=O)c1 90547958 LNVZPQDKKCSROU-UTCJRWHESA-N 207.229 1.202 0 50 BDAA CC[C@H](C(=O)NCc1nonc1C)n1cccc1 584889051 LPMMYMIWOQSEAQ-LLVKDONJSA-N 248.286 1.447 0 50 BDAA Cc1onc(-c2cncs2)c1C(=O)O 675057724 LTSZSPMNDFYDNB-UHFFFAOYSA-N 210.214 1.805 0 50 BDAA NC(=O)C1(N[C@H]2CCCOC2)CCCCCC1 670444427 JXBSNVOCRXYLEF-NSHDSACASA-N 240.347 1.333 0 50 BDAA CCN1CCN(Cc2cnc(C)nc2)CC1(C)C 670447664 PQIUHUDTPSPIOI-UHFFFAOYSA-N 248.374 1.701 0 50 BDAA Cc1cc(C(=O)N[C@H](C)c2csnn2)on1 1337318334 MYYHKUGIMLSQBL-ZCFIWIBFSA-N 238.272 1.326 0 50 BDAA Cc1ccc2n[nH]cc2c1[C@@H]1NCCC[C@@H]1CN 757213232 PFBKXYHDNJXBJG-QMTHXVAHSA-N 244.342 1.871 0 50 BDAA COc1cccc(-c2ccnc(NN)n2)c1 49474294 RLXITMZZDRZBDJ-UHFFFAOYSA-N 216.244 1.438 0 50 BDAA in-vitro CSc1cncc(NC[C@@H](O)C2CC2)n1 132102474 ZWXYWIAEFXIFIV-MRVPVSSYSA-N 225.317 1.381 0 50 BDAA CCN(C)[C@@H](C)CC(=O)NCCc1ccccn1 952869759 ZVYPOYAYRBNYLO-LBPRGKRZSA-N 249.358 1.471 0 50 BDAA CC(C)(C)OC(=O)N1[C@H]2CC[C@H]1[C@H](C(=O)O)C2 100076516 XRDRXGVDCVQVPV-YIZRAAEISA-N 241.287 1.859 0 50 BDAA in-vitro CC1(C)C[C@H](O)CCN(C2CCOCC2)C1 395318391 KKFHKRGUSVOFGR-GFCCVEGCSA-N 227.348 1.648 0 50 BDAA CCn1cc(OC(=O)c2ccc(C)nc2)cn1 170612108 BLUUCUQLEZHWAW-UHFFFAOYSA-N 231.255 1.826 0 50 BDAA CO[C@H](CNC(=O)C1=CCCCO1)C(C)C 170647807 AZJOEYVRUDGSLB-LLVKDONJSA-N 227.304 1.468 0 50 BDAA CO[C@@H]1CN(C(=O)c2ccoc2)CC[C@@H]1C 188033606 HNILGEFSCKXUIT-GXSJLCMTSA-N 223.272 1.777 0 50 BDAA CC[C@H](NCc1ccc(Cl)cn1)C(=O)OC 192862621 QYIVOKQMRSPVID-JTQLQIEISA-N 242.706 1.776 0 50 BDAA CC(C)(C)[C@H](NC[C@H]1CC=CCC1)C(N)=O 195573577 WPRRWLBDEZOFOW-WDEREUQCSA-N 224.348 1.832 0 50 BDAA N=c1cc(-c2nccn2Cc2ccco2)cc[nH]1 1875242730 ZADHAJMSMRGRQC-UHFFFAOYSA-N 240.266 1.999 0 50 BDAA O=C1CCCc2nn(-c3ccccc3)nc21 183980 VQHCVLOZJJUGAQ-UHFFFAOYSA-N 213.240 1.786 0 50 BDAA in-vitro O=S1(=O)CCC[C@@H](O)c2ccccc21 1596215 FSEYHWQLJZBUCB-SECBINFHSA-N 212.270 1.288 0 50 BDAA in-vitro CCCn1ncc2c(C(=O)O)cc(C)nc21 8733284 HPBUPBDPEMUQBS-UHFFFAOYSA-N 219.244 1.848 0 50 BDAA in-vitro C1CCc2nnc([C@@H]3CCCNC3)n2CC1 9458293 RMOJOJDSSOTAMN-SNVBAGLBSA-N 220.320 1.472 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CCC(ON)CC1 14986313 QMTOYSDJBBDOSV-UHFFFAOYSA-N 216.281 1.276 0 50 BDAA in-vitro COC(=O)c1cc(Br)c(N)cn1 139821117 BUHGUFLWIGXCIX-UHFFFAOYSA-N 231.049 1.213 0 50 BDAA in-vitro CC(C)(C)C(=O)Nc1cccc(C(N)=O)c1 14557841 JUCRWLOMOAHWOP-UHFFFAOYSA-N 220.272 1.770 0 50 BDAA NC[C@H]1CCN(c2nc3ncccc3o2)C1 34926193 MEAMSTOPEAYMQF-MRVPVSSYSA-N 218.260 1.008 0 50 BDAA in-vitro CC(C)CNC(=O)Cn1cnc2ccccc21 5199041 IUAXFOHGWLUSCF-UHFFFAOYSA-N 231.299 1.809 0 50 BDAA COC(=O)c1ccc(OC(F)(F)CN)c(C)c1 1857784156 HFHIGGCRPWKBKA-UHFFFAOYSA-N 245.225 1.712 0 50 BDAA CCC[C@H](N)C(=O)N(C)[C@@H]1CCN(C)[C@@H](C)C1 236789074 XGGPDQSXYNFCCM-TUAOUCFPSA-N 241.379 1.055 0 50 BDAA NCc1nnc(NC2CCCCCC2)o1 236277561 AWMBHMLSNSJWRR-UHFFFAOYSA-N 210.281 1.663 0 50 BDAA C=CC(=O)N[C@H]1CC[C@@H](C(=O)OC)CC1 1875368183 XQMCNOUZZDVKIE-DTORHVGOSA-N 211.261 1.020 0 50 BDAA C=CC(=O)N[C@@H](C)[C@H](O)Cc1ccccc1 1875374809 FXRBXQVNLLZOFD-CMPLNLGQSA-N 219.284 1.281 0 50 BDAA Cc1n[nH]cc1CN[C@H](c1nccn1C)C1CC1 271806305 MFROUWZWCQCZBG-LBPRGKRZSA-N 245.330 1.693 0 50 BDAA Cc1nscc1C(=O)N[C@@H](C)[C@@H](C)C(=O)O 263431297 KTSJWSDTPZCAPL-RITPCOANSA-N 242.300 1.291 0 50 BDAA Cc1coc(C(=O)N[C@@]23CCC[C@@H]2NCC3)c1 718534533 RFAJGEHHPFALLK-WCQYABFASA-N 234.299 1.602 0 50 BDAA CCc1ccc(Nc2nc(=O)[nH]nc2C)cc1 145760 FQEDYFTZUWIIBM-UHFFFAOYSA-N 230.271 1.779 0 50 BDAA Cc1ccc2c(c1)N([C@@H](C)C(=O)O)C(=O)CO2 216548 YTLOBOSYWGKUEF-QMMMGPOBSA-N 235.239 1.194 0 50 BDAA O=S(=O)(NCc1ccco1)c1cccs1 249551 QBEUQCITBSFHEQ-UHFFFAOYSA-N 243.309 1.820 0 50 BDAA O=C(Cc1cccs1)N[C@@H]1CCSC1=O 285602 CRTJZHGQIZACMI-MRVPVSSYSA-N 241.337 1.439 0 50 BDAA CN(C)C[C@H](O)c1cn(C)c2ccccc12 1641379 USFMLOCAUMOVRI-ZDUSSCGKSA-N 218.300 1.773 0 50 BDAA C[C@@H]1CC2(CCOCC2)CN1c1cc(N)ncn1 1338029604 SFMARSSXFLKUAV-SNVBAGLBSA-N 248.330 1.454 0 50 BDAA COc1ccccc1OCCCNCCO 2899043 AVJQMGIVRJYDMX-UHFFFAOYSA-N 225.288 1.046 0 50 BDAA Cc1ccc(C)c(OCCNCCO)c1 2931617 AQRGVCWYSFSTEM-UHFFFAOYSA-N 209.289 1.264 0 50 BDAA Cn1cccc1Cc1n[nH]c(=S)n1C 6083769 KPQVGQLSCPQVCU-UHFFFAOYSA-N 208.290 1.407 0 50 BDAA CC(C)(C)OC(=O)C1(C(=O)O)CC=CC1 115203229 RZAVTKUGXSBXKP-UHFFFAOYSA-N 212.245 1.749 0 50 BDAA CCN[C@@H](C)C[C@@H](C(=O)O)C(F)(F)F 25720932 XDLUGTVCMGNDMV-WDSKDSINSA-N 213.199 1.638 0 50 BDAA OCC1(C[C@H]2CCCCO2)CCNCC1 67649531 RDWIIWHUGLWQAH-LLVKDONJSA-N 213.321 1.308 0 50 BDAA O=C(Cn1ccc2ccccc21)NC1CC1 26103160 QBQOPDSLCRYFQZ-UHFFFAOYSA-N 214.268 1.920 0 50 BDAA COC[C@@H](C)NCCNc1ccncc1C 65409249 JCQZMBCLNHAARG-LLVKDONJSA-N 223.320 1.426 0 50 BDAA Nc1cccc(NC(=O)C(F)(F)F)c1 3848671 JCUQAGUDBMBCMT-UHFFFAOYSA-N 204.151 1.770 0 50 BDAA biogenic C=CC(=O)N1CC(O)=N[C@H]2CCCC[C@H]21 328594359 FORMSNCAVSYOOZ-DTWKUNHWSA-N 208.261 1.282 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1[C@@H]2C(=O)O 36421195 VGONMHFNYUTBCO-BWZBUEFSSA-N 227.260 1.326 0 50 BDAA CCCN1C[C@H](C(=O)Nc2ccccn2)CC1=O 32497074 CIRQODKMNFIYTH-SNVBAGLBSA-N 247.298 1.279 0 50 BDAA O=C(N[C@H]1CC[C@@H](F)C1)c1cccnc1 334147915 WQLJPFHEHQHSOC-ZJUUUORDSA-N 208.236 1.702 0 50 BDAA Cc1cccn(Cc2cccnc2)c1=O 129182458 FUEXETRGXNADCE-UHFFFAOYSA-N 200.241 1.600 0 50 BDAA CCC(CC)(CN[C@@H]1CCO[C@H]1C)C(=O)O 263059858 MMEXJZNGQFDNGS-VHSXEESVSA-N 229.320 1.644 0 50 BDAA FC(F)(F)[C@@H]1CCCN1C1CCNCC1 85652825 CXYOVFJWORUYTD-VIFPVBQESA-N 222.254 1.765 0 50 BDAA c1cn2nc(C3CCNCC3)ccc2n1 40449982 IGFQZUPZPZEUTB-UHFFFAOYSA-N 202.261 1.196 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@H]2CCNCC[C@H]2C1 43214582 SXVYKJHEKCFXFM-QWRGUYRKSA-N 240.347 1.853 0 50 BDAA COc1cc([C@](C)(O)C(C)(C)N)ccc1O 86032714 IUTHLAOAXCAVPJ-LBPRGKRZSA-N 225.288 1.346 0 50 BDAA CC(C)(C)OC(=O)NCc1ncc(O)cn1 91304909 DMMDDKUJTHCLMN-UHFFFAOYSA-N 225.248 1.207 0 50 BDAA c1ccc(N2CCCN3CCC[C@H]3C2)nc1 383558633 RYSWTDCBXVJIPD-LBPRGKRZSA-N 217.316 1.756 0 50 BDAA O=C(NC[C@@H]1CCOC1)c1cncnc1C1CC1 1337689256 XFPFBGIMOQDTBI-VIFPVBQESA-N 247.298 1.120 0 50 BDAA NC[C@H](c1ccccc1F)N1CCCC1 95346835 UBXMLEAKOYMGHI-GFCCVEGCSA-N 208.280 1.921 0 50 BDAA in-vitro COc1ccc(-c2ccnc(NN)n2)cc1F 81947212 BHAXORMMZSRSMG-UHFFFAOYSA-N 234.234 1.577 0 50 BDAA in-vitro CCSCCN1[C@H](C)C(=O)N[C@H](C)[C@H]1C 585116940 MTZWSNJXBDXZGM-OPRDCNLKSA-N 230.377 1.337 0 50 BDAA OC[C@@H](O)CSCc1ccccc1Cl 86660877 UUYUYIZEEYNQCK-SECBINFHSA-N 232.732 1.926 0 50 BDAA OC[C@@H](O)CSCc1ccc(F)cc1 86660438 CQTBRYCXSRLNKW-SNVBAGLBSA-N 216.277 1.412 0 50 BDAA COC(=O)C1(Br)CCCC1 39242565 YGWINKVROAENAL-UHFFFAOYSA-N 207.067 1.867 0 50 BDAA in-vitro CCNC(=O)Nc1ccc(N(C)C(C)=O)cc1 399187 DHICWIMWIKKARS-UHFFFAOYSA-N 235.287 1.811 0 50 BDAA O=C(O)[C@H]1CS[C@H](c2ccc(F)cc2)N1 68661 GPKWJQGAXZSDCF-RKDXNWHRSA-N 227.260 1.614 0 50 BDAA in-vitro CC1(C)Cc2cccc(OCCN)c2O1 19259137 SZPVIOGPECKSPN-UHFFFAOYSA-N 207.273 1.738 0 50 BDAA in-vitro COc1ccc(F)cc1C(=O)N1CCCO1 154878331 NHUVFINHEQPEOL-UHFFFAOYSA-N 225.219 1.612 0 50 BDAA COc1ccc(C(=O)Nc2ccon2)c(OC)c1 13745752 BBMCIPSMUOQZTB-UHFFFAOYSA-N 248.238 1.944 0 50 BDAA c1ccc(OCCCCN2CCNCC2)cc1 19364914 DYNWNUHSYNOCEW-UHFFFAOYSA-N 234.343 1.751 0 50 BDAA Cc1cccc(NC(=O)CCN2CCOCC2)c1 19841411 ZBVHWIXRHUADOL-UHFFFAOYSA-N 248.326 1.656 0 50 BDAA CCCNC(=O)[C@H](C)Oc1ccccc1 5591231 LYZWTZCQOKOLKP-JTQLQIEISA-N 207.273 1.980 0 50 BDAA Cc1ccc(S(=O)(=O)NC(C)C)c(C)c1 6700319 JTNVRHYVSVXFSY-UHFFFAOYSA-N 227.329 1.990 0 50 BDAA O=C(Nc1cnn(C2CC2)c1)c1cc(F)n[nH]1 1875301648 OFJNEJGLGNBPSG-UHFFFAOYSA-N 235.222 1.333 0 50 BDAA O[C@@H]1CCCN(c2cc(Cl)ccn2)C1 886003184 ZHRXIMQOSJSUQV-SECBINFHSA-N 212.680 1.696 0 50 BDAA COC[C@H](C)Nc1n[nH]c(-c2cccnc2)n1 1775987533 QMDCLQUETAEOQR-QMMMGPOBSA-N 233.275 1.314 0 50 BDAA C=CC(=O)Nc1ccc(C(=O)N(C)C)cc1F 1776004941 SIBVWCWPOIMKJP-UHFFFAOYSA-N 236.246 1.652 0 50 BDAA N=C(NC[C@@H]1CCC12CCOCC2)NC1CC1 2325759911 YPYWUPFRKUMXQW-JTQLQIEISA-N 237.347 1.470 0 50 BDAA CS(=O)(=O)c1ccc(OC(F)(F)F)cc1 156415 FNXVEILQGNGZNE-UHFFFAOYSA-N 240.202 1.989 0 50 BDAA CCOc1ccc(C(=O)COC(C)=O)cc1 288950 JOWZKKMVGSTQQI-UHFFFAOYSA-N 222.240 1.831 0 50 BDAA Cc1ccc(NC(=O)C(=O)NC2CC2)cc1C 3002694 QJOUARAGCSWNSW-UHFFFAOYSA-N 232.283 1.521 0 50 BDAA CC(C)NC(=O)C(=O)c1c[nH]c2ccccc12 4163079 DUMOPMGBQZAQRL-UHFFFAOYSA-N 230.267 1.875 0 50 BDAA c1ccc(OCCCN[C@@H]2CCCNC2)cc1 52092148 JYSVEBIGDHILDT-CYBMUJFWSA-N 234.343 1.797 0 50 BDAA O=C(Nc1cnc2n1CCCC2)[C@@H]1CCOC1 67840343 LXYKFISBTOWDMX-SECBINFHSA-N 235.287 1.194 0 50 BDAA CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@@H]1CN 1846944 GJJFMKBJSRMPLA-UKRRQHHQSA-N 246.354 1.771 0 50 BDAA biogenic,in-man CCNc1nnc(-c2cc(C)nn2C)s1 2749442 LZJPDOVXFLJCJG-UHFFFAOYSA-N 223.305 1.679 0 50 BDAA CN(C(=O)c1ccccc1)C1CCNCC1 36282842 QJIVZURLHLXUMO-UHFFFAOYSA-N 218.300 1.511 0 50 BDAA O=C(N[C@H]1CC[C@H](F)C1)c1ccsn1 334825541 OXOWPSBCBXVKCG-BQBZGAKWSA-N 214.265 1.764 0 50 BDAA CON(C)C(=O)[C@@H](C)N(C)C(=O)OC(C)(C)C 238343585 MXNQKIPLJZAZBI-MRVPVSSYSA-N 246.307 1.262 0 50 BDAA COC(=O)c1nc(C(F)(F)F)ccc1O 238343600 DEJKYYQONMQMMI-UHFFFAOYSA-N 221.134 1.593 0 50 BDAA C[C@H](NC(=O)[C@H]1CC1(F)F)c1cccnc1 294592969 YSSIBSNXHULZJL-IONNQARKSA-N 226.226 1.914 0 50 BDAA COC(=O)c1ccc(C)c(N)c1[N+](=O)[O-] 389324038 IPSNQXHOVBTJLA-UHFFFAOYSA-N 210.189 1.272 0 50 BDAA COC(=O)[C@H](Sc1cnn[nH]1)C(C)(C)C 408522101 CZIIVCWHZTTXJR-ZETCQYMHSA-N 229.305 1.485 0 50 BDAA CN1CCN(C(=O)Nc2cccc(F)c2)CC1 4799003 SWTRBQZIGOXQKX-UHFFFAOYSA-N 237.278 1.605 0 50 BDAA O=C(NCC1(CO)CC1)c1sccc1Cl 168899153 HRNSRPRXNNXODJ-UHFFFAOYSA-N 245.731 1.904 0 50 BDAA CCC[C@@]1(C)C(=O)NCCN1Cc1ccon1 187316703 HGMRFBHFADTWQH-LBPRGKRZSA-N 237.303 1.165 0 50 BDAA CO[C@H]1CN(C(=O)c2ccon2)CC[C@@H]1C 187772131 BNVTUARFWZGBIS-WPRPVWTQSA-N 224.260 1.172 0 50 BDAA CO[C@@H](C(=O)O)C(=O)Nc1cc(F)cc(F)c1 713192581 TYXGHBAICGGKKJ-MRVPVSSYSA-N 245.181 1.003 0 50 BDAA CN(C)CC[C@H]1CCCCN1Cc1ncc[nH]1 72425302 ITYXKAQHPIPOCR-GFCCVEGCSA-N 236.363 1.716 0 50 BDAA C=CC(=O)N[C@H](C)c1nc(C(F)(F)F)no1 585124883 XWWVQXRHATVHPO-SCSAIBSYSA-N 235.165 1.452 0 50 BDAA Cc1cnc2nc(Br)cnc2n1 39597883 GIVAQAIJCWLXQM-UHFFFAOYSA-N 225.049 1.491 0 50 BDAA in-vitro O=C(O)/C(=C\c1ccco1)NC(=O)c1ccco1 264833 GJTMOBINDWOQAV-VQHVLOKHSA-N 247.206 1.728 0 50 BDAA C1C[C@]23CO[C@]45CC[C@@]16CC[C@@](CO2)(OC4)[C@]635 1501067496 VKXGAYYYEJFWKR-QNSTZXKLSA-N 234.295 1.648 0 50 BDAA CC(=O)NCc1cc(CNC(C)=O)c(C)cc1C 393670 OBHHXCJJZMCBMO-UHFFFAOYSA-N 248.326 1.576 0 50 BDAA in-vitro CCc1nnc(-c2ccc(OC)c(N)c2)o1 19092372 FMJNFZPZRITRIX-UHFFFAOYSA-N 219.244 1.890 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CC[C@@H]2C[C@]2(CO)C1 144950302 GMAGWSPHCFZKPN-BXKDBHETSA-N 227.304 1.626 0 50 BDAA C=CC(=O)N1CCOc2cc(F)c(F)cc21 1262555999 RTMSZXTUCVHDAP-UHFFFAOYSA-N 225.194 1.876 0 50 BDAA C[C@@H]1CC[C@@H]2[C@@H](CCCN2CC(=O)O)C1 230273725 LHKUHVNVIRULBI-OUAUKWLOSA-N 211.305 1.972 0 50 BDAA O=C1CC[C@H](c2ccc(S(=O)(=O)F)cc2)N1 386230161 WWACFNVDJVQABJ-SECBINFHSA-N 243.259 1.296 0 50 BDAA CC(=O)N1CCO[C@H](Cc2ccccc2)C1 12385485 YKHJRGFYXNIMBN-CYBMUJFWSA-N 219.284 1.476 0 50 BDAA C[C@H]1[C@@H](CC(=O)O)CN1C(=O)OC(C)(C)C 575447654 CTVQRDMZEJXDTO-YUMQZZPRSA-N 229.276 1.717 0 50 BDAA CC(C)(C)C(=O)Nc1cc(CO)ccn1 1439370 KKKRSQGSRUURJT-UHFFFAOYSA-N 208.261 1.559 0 50 BDAA in-vitro COCCN(Cc1nc(C2CC2)no1)C(C)C 12591863 LCSDKDVKKBYDKW-UHFFFAOYSA-N 239.319 1.804 0 50 BDAA C=CC(=O)N1CC(=O)N(Cc2ccccc2)C1 863971252 LTXMUOJLLVLRCO-UHFFFAOYSA-N 230.267 1.001 0 50 BDAA CNC(=O)[C@H](C)Oc1cccc(C)c1C 32741583 JHLMRIRRJMPNLQ-JTQLQIEISA-N 207.273 1.817 0 50 BDAA C=CC(=O)N1c2cc(OC)ccc2NC(=O)[C@@H]1C 888098378 BGHKZKDIKBUKBQ-QMMMGPOBSA-N 246.266 1.555 0 50 BDAA Cc1ccc(C(=O)NCC(F)(F)F)nn1 336277890 KYBFQWALASQWAA-UHFFFAOYSA-N 219.166 1.077 0 50 BDAA C[C@]1(CNC2CSCCSC2)CCCO1 822306697 FWCXWZVBMRXRIF-LLVKDONJSA-N 247.429 1.994 0 50 BDAA NCCc1c(C(=O)O)[nH]c2ccccc12 56356 IRVHKLBYWPUMFJ-UHFFFAOYSA-N 204.229 1.367 0 50 BDAA S=C(Cc1ccncc1)N1CCOCC1 156703 VFOPBNIJRBJQJV-UHFFFAOYSA-N 222.313 1.284 0 50 BDAA CCOC(=O)[C@@H]1CCNC[C@H]1c1ccccc1 1322372 RPMFBTVTRSNKTD-OLZOCXBDSA-N 233.311 1.943 0 50 BDAA biogenic CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1N 4202982 AKVIZYGPJIWKOS-BDAKNGLRSA-N 214.309 1.781 0 50 BDAA Fc1ccc(OCc2nnn[nH]2)c(F)c1 4437002 LULOBQGTSJYLJI-UHFFFAOYSA-N 212.159 1.057 0 50 BDAA O=C(O)c1cncc(F)c1C(F)(F)F 307114802 UPGCRSBVVACVKN-UHFFFAOYSA-N 209.098 1.938 0 50 BDAA CCCCC[C@]1(C)NCCN2C(=O)CS[C@H]21 55158116 YCUZPMGVUVYLFU-RYUDHWBXSA-N 242.388 1.830 0 50 BDAA biogenic CCc1csc(CNC(=O)c2ncc[nH]2)n1 67588361 MONMXWFMHAJHFM-UHFFFAOYSA-N 236.300 1.359 0 50 BDAA Cc1nc(Cc2noc(C3=CCCC3)n2)no1 119140651 XZODUJGXNRXOMI-UHFFFAOYSA-N 232.243 1.919 0 50 BDAA Cc1ccc(NCCCN[C@H](C)CO)nc1 65458638 AJPHOUKHKLOJQF-LLVKDONJSA-N 223.320 1.162 0 50 BDAA CCS[C@H]1CCC[C@@H]1NCCC(=O)NC 252485377 GSTKSZOSMKSBOY-UWVGGRQHSA-N 230.377 1.386 0 50 BDAA COC(=O)[C@@H](C)n1nc(C)c(Cl)c1C 2536980 VMWVLXGMGADCIB-SSDOTTSWSA-N 216.668 1.887 0 50 BDAA O=C(O)c1ccnc(Nc2ccccn2)c1 257671340 MERXLMRQDWAGBC-UHFFFAOYSA-N 215.212 1.918 0 50 BDAA CCc1cc(NC(=O)NC2C[C@@H]3C[C@H]3C2)n(C)n1 333435545 VHNXNCLKDYAKHD-IUCAKERBSA-N 248.330 1.903 0 50 BDAA O[C@@]12CCCN=C1c1ccccc1CC2 71773138 MMJJMTBCOQGFJP-CYBMUJFWSA-N 201.269 1.947 0 50 BDAA C[C@H]1[C@H](C(=O)N2CC3(CC3)C2)C1(F)F 335391310 NGJWXLDZLUZVLW-NKWVEPMBSA-N 201.216 1.510 0 50 BDAA NC(=O)N[C@@H]1CCCC[C@@H]1C(F)(F)F 238593157 ZIZVZZZNJOHEJJ-NTSWFWBYSA-N 210.199 1.776 0 50 BDAA CC[C@@H](C(=O)O)n1cnc(Br)n1 223250459 XSJSENUYLIFHEL-BYPYZUCNSA-N 234.053 1.076 0 50 BDAA C[C@@]1(NCc2cccc(F)c2)CCOC1=O 289475758 HTNUFNOTBWQRPM-GFCCVEGCSA-N 223.247 1.621 0 50 BDAA CCOC(=O)c1c(Cl)nn2cccnc12 91692850 WYDKSIFRIJGMBA-UHFFFAOYSA-N 225.635 1.559 0 50 BDAA COCc1nc([C@@H]2CCOC2)cc(N2CCC2)n1 426683966 UIMKMAOGNYTRST-SNVBAGLBSA-N 249.314 1.337 0 50 BDAA Fc1ccc(-n2ncnc2[C@H]2CCNC2)cc1 216676595 JGPWNCVPSJZDFR-VIFPVBQESA-N 232.262 1.483 0 50 BDAA O=C(c1ccc(O)cc1Cl)N1CCOCC1 261493997 NUYSRTPIDVVLQM-UHFFFAOYSA-N 241.674 1.518 0 50 BDAA O=C(O)c1ncc(-c2cccs2)cn1 675070212 RPLNNILNPLDWET-UHFFFAOYSA-N 206.226 1.903 0 50 BDAA C[C@H](NS(=O)(=O)N(C)C)[C@H]1C[C@H]2CC[C@H]1C2 244337111 XRISHERXSJFUAE-XWLWVQCSSA-N 246.376 1.207 0 50 BDAA C=C(OCC)c1ccc(NC(C)=O)nn1 71864447 IZCSULITWKKWJR-UHFFFAOYSA-N 207.233 1.442 0 50 BDAA in-vitro C=CC(=O)N[C@@H](C)c1ccn(C(C)C)n1 1775997805 MVMZXQLEDLVGMU-VIFPVBQESA-N 207.277 1.827 0 50 BDAA CCCCCCOC(=O)[C@H]1C[N@@]1C(C)(C)CO 1857666386 NEXPOBYGIYTUJW-BXUZGUMPSA-N 243.347 1.565 0 50 BDAA CC(C)(C)n1ccc(C(=O)N[C@H]2CC[C@H](N)C2)c1 216745396 PXFWDBQGVAZQOW-RYUDHWBXSA-N 249.358 1.853 0 50 BDAA CC(C)NC(=O)N1CCOCC(F)(F)C1 335322266 LRRSYOCFCXAETK-UHFFFAOYSA-N 222.235 1.072 0 50 BDAA Cc1cc[nH]c1C(=O)N[C@H]1CCC(=O)NC1(C)C 335645949 LNUIVWHRRKRGIR-VIFPVBQESA-N 249.314 1.110 0 50 BDAA O=C(O)c1cc(OCc2ccccc2)no1 31776850 GNUCOZFGZRKXGK-UHFFFAOYSA-N 219.196 1.952 0 50 BDAA in-vitro C[C@@H]1CC[C@@H](C(=O)O)CN1C(=O)C1CC1 263465282 CNLBWKKGYLUOMD-VXNVDRBHSA-N 211.261 1.108 0 50 BDAA CC[C@H](Oc1ccc(C)c(C)c1)C(N)=O 16604491 CMYUVKFZFVKGRN-NSHDSACASA-N 207.273 1.946 0 50 BDAA CC[C@H]1C(=O)NC(=O)N(c2ccccc2)C1=O 17145633 IEZTZCXBBTUQMD-VIFPVBQESA-N 232.239 1.296 0 50 BDAA CC[C@H](C)NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O 19094256 FYTSGHDTYDVNGZ-AEJSXWLSSA-N 225.288 1.568 0 50 BDAA CCNC(=S)NCc1ccc2c(c1)OCO2 8686433 QEBSTUAPXDTNMM-UHFFFAOYSA-N 238.312 1.399 0 50 BDAA CC(C)(C)OC(=O)N1CC(=O)[C@@H](F)C1 12359355 HPHVNLXMQXEDFX-LURJTMIESA-N 203.213 1.144 0 50 BDAA in-vitro O=C(O)C12CC(C(=O)N3CCCCCO3)(C1)C2 911801745 DBTJZELPJFQFPY-UHFFFAOYSA-N 239.271 1.185 0 50 BDAA O=C(Nc1nccs1)[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@@H]21 929519755 GGXVNYLRODYPGX-DMAGGPPCSA-N 236.296 1.505 0 50 BDAA C=CC(=O)N1CC2(CCCC2)OC[C@H]1C 1120459325 IOIAASVBMRZHOH-SNVBAGLBSA-N 209.289 1.733 0 50 BDAA C=CC(=O)N[C@H]1COc2c(C)cccc2C1 863971482 VEORVFOTHVUSJF-LLVKDONJSA-N 217.268 1.601 0 50 BDAA Cn1ncc2c1N(C(=O)c1cccnc1)CCC2 1875323147 YWPDWKWXJAEYEE-UHFFFAOYSA-N 242.282 1.408 0 50 BDAA COc1ccnc(NC[C@]2(C)CCOC2)n1 309883785 XACCMMULODHMBE-NSHDSACASA-N 223.276 1.324 0 50 BDAA O=C([C@@H]1Cc2ccccc21)N1C[C@@H](O)C2(CC2)C1 336546127 XKBIZXPWPMSMLR-CHWSQXEVSA-N 243.306 1.310 0 50 BDAA C[C@]12CCc3ccccc3[C@@]1(C)N(N)C(=O)O2 4698093 XGSYORXOHKODIZ-QWHCGFSZSA-N 232.283 1.933 0 50 BDAA COC(=O)c1ccc(CS(=O)(=O)C(C)C)o1 202150676 CYRBGTYQNNHOKI-UHFFFAOYSA-N 246.284 1.389 0 50 BDAA CCc1[nH]nc2ncnc(N3CCC[C@H]3C)c12 2325792693 FMOVRQVZQGWZRA-MRVPVSSYSA-N 231.303 1.904 0 50 BDAA COC(=O)[C@@H]1CCCN1C(=O)c1ccc(N)cc1 242974 JADLNAKGEVNRLD-NSHDSACASA-N 248.282 1.046 0 50 BDAA O=CNc1nonc1NNc1ccccc1 273614 GKKRVBVAOAXZSV-UHFFFAOYSA-N 219.204 1.077 0 50 BDAA O=C(COc1ccccc1)N[C@@H]1CCCC[C@H]1O 405613 JLPDDWKMSJOYCH-CHWSQXEVSA-N 249.310 1.485 0 50 BDAA Cc1cc(=O)oc2cc(O[C@@H](C)C(=O)O)ccc12 1782239 UDYRIQUHULSYII-QMMMGPOBSA-N 248.234 1.953 0 50 BDAA biogenic,in-vitro O=C(O)c1c(Br)cnc2[nH]cnc12 2456173 FMUPBLXDBFTANV-UHFFFAOYSA-N 242.032 1.419 0 50 BDAA in-vitro Cc1ccc(C(=O)NCCCC(=O)O)o1 2578344 DBFNKBJGONJPCB-UHFFFAOYSA-N 211.217 1.183 0 50 BDAA CC(=O)c1ccc(N2CCOCC2)cc1O 3817773 YHKSBKQXCWHTQL-UHFFFAOYSA-N 221.256 1.431 0 50 BDAA in-vitro CCOC(=O)C(=O)N1CCc2ccccc2C1 4599364 JGLIIZKTFZSALR-UHFFFAOYSA-N 233.267 1.134 0 50 BDAA Cc1cc(S(=O)(=O)n2cccn2)ccc1F 4992990 MDAMGVIJRLIYDU-UHFFFAOYSA-N 240.259 1.568 0 50 BDAA CC(C)c1nc(Cn2ccccc2=O)no1 225543902 WPKFHDCIHWCBOQ-UHFFFAOYSA-N 219.244 1.403 0 50 BDAA O=C(NC[C@@H]1CCCO1)OC[C@H]1CCCO1 225832351 BJLWGFPRUWJSPA-VHSXEESVSA-N 229.276 1.071 0 50 BDAA COC(=O)/C(=C\C=C\c1cccnc1)C(C)=O 23279705 FUWMLYMVEALWHY-FMVMLBDOSA-N 231.251 1.783 0 50 BDAA O=C(O)c1ccc2c(c1)ncc1c(O)n[nH]c12 34017407 GTZCYAUWGRFDTI-UHFFFAOYSA-N 229.195 1.515 0 50 BDAA CC(C)(C)OC(=O)N1CSC[C@@H]1C(=O)O 57231 FJWNZTPXVSWUKF-ZCFIWIBFSA-N 233.289 1.381 0 50 BDAA biogenic,in-vitro COc1ccc(CCC(N)=O)cc1OC 454762 CMEASCHYTXEXMS-UHFFFAOYSA-N 209.245 1.122 0 50 BDAA biogenic CN(C)C(=O)CCc1nnc(C2CCCC2)o1 120305630 VRSNKMAAGZADKZ-UHFFFAOYSA-N 237.303 1.748 0 50 BDAA Cn1nccc1C(=O)N[C@@H]1CC[C@H](F)C1 335316950 WIAOURJQJWFWMS-JGVFFNPUSA-N 211.240 1.041 0 50 BDAA CC[C@H]1CCN1C(=O)NC1CC(F)(F)C1 335897850 XRYCMHQYOIIBST-QMMMGPOBSA-N 218.247 1.978 0 50 BDAA C[C@@H]1CC[C@H](NC(=O)c2ccncc2O)C1 129292175 TXXRKSJGRIXVBM-BDAKNGLRSA-N 220.272 1.706 0 50 BDAA COC(=O)[C@@H]1CC(C)(C)CCC12OCCO2 45071327 DVKICHDFZGIRJH-VIFPVBQESA-N 228.288 1.729 0 50 BDAA O=C(NCCc1ncc[nH]1)[C@@H]1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]21 426723815 CMPAWOKOFUJSEB-NVRFYQKYSA-N 245.326 1.361 0 50 BDAA C[C@@H](Oc1ccc(Cl)cc1F)C(N)=O 193882487 QASUUDMHBPUHEO-RXMQYKEDSA-N 217.627 1.732 0 50 BDAA O=C(O)[C@H](F)[C@H]1CCN(Cc2ccccc2)C1 224635227 GSTXIWSFBHXILL-NWDGAFQWSA-N 237.274 1.931 0 50 BDAA COC(=O)c1ccc(C(=O)OC)c(N)c1C 141728821 QAFWKEDPMYHBGU-UHFFFAOYSA-N 223.228 1.150 0 50 BDAA CCn1nc(C)c(CCNc2ccncn2)c1C 91755817 WBOHLPMCNNSCBA-UHFFFAOYSA-N 245.330 1.964 0 50 BDAA Cc1ncc(-c2nc([C@@H]3CCOC3)no2)c(C)n1 96133486 JBNVHTGHLSSVGQ-SECBINFHSA-N 246.270 1.647 0 50 BDAA CC[C@@H](NC(=O)c1ccon1)c1ncnn1CC 534645913 UELBSDBMUUFIOD-MRVPVSSYSA-N 249.274 1.167 0 50 BDAA N[C@@H](CO)c1cccc(-c2cncnc2)c1 2325840557 FYMMSELGQZFAPI-LBPRGKRZSA-N 215.256 1.136 0 50 BDAA COC(=O)c1cc(O)cc(-c2cc[nH]n2)c1 725272657 JBWDSYAPLKCHNT-UHFFFAOYSA-N 218.212 1.569 0 50 BDAA Cn1ccnc1-c1noc(C(F)F)c1C(=O)O 675057325 AVICLSBRHRFRRD-UHFFFAOYSA-N 243.169 1.711 0 50 BDAA Cc1cc2c[nH]nc2cc1[C@@H]1C[C@H](CN)CCN1 757213039 NISONDBJJCLGMX-YGRLFVJLSA-N 244.342 1.871 0 50 BDAA Cn1ncc2c(N)nc(-c3ccncc3)nc21 952860046 AXJQOULPJOTCNB-UHFFFAOYSA-N 226.243 1.008 0 50 BDAA CC(C)(C)OC(=O)N1CCNC(=S)C1 72333522 NDQGYAYVFMSQSU-UHFFFAOYSA-N 216.306 1.154 0 50 BDAA in-vitro NCC(=O)N[C@@H]1CCCC[C@@H]1Oc1ccccc1 170046686 QIASGZNIAIKFSX-OLZOCXBDSA-N 248.326 1.452 0 50 BDAA Cc1cccc(C(=O)NC2(CC(=O)O)CC2)n1 398443426 ZJOOXJJKQATOHL-UHFFFAOYSA-N 234.255 1.127 0 50 BDAA CSCCC(=O)N(C[C@H]1CCCN1)C1CC1 186489543 GDMSERPFIHZDAD-SNVBAGLBSA-N 242.388 1.483 0 50 BDAA C[C@H](O)CNC(=O)Nc1ccc(N(C)C)cc1 186512360 BRUUYYCCWIWWGI-VIFPVBQESA-N 237.303 1.255 0 50 BDAA COC1(C)CN(c2cc(C3CC3)ncn2)C1 585092970 WNTBLHLCRAIIMS-UHFFFAOYSA-N 219.288 1.579 0 50 BDAA CCOC(=O)[C@H]1CCCN1[C@H](C)C1CC1 191500470 CTRJEBZQDRGLFZ-MWLCHTKSSA-N 211.305 1.812 0 50 BDAA COC1(C)CN(c2ccnc(C(=O)N(C)C)c2)C1 758014999 PGORIOWPSIKKEJ-UHFFFAOYSA-N 249.314 1.009 0 50 BDAA NNc1ncnc2sc3c(c12)CCCC3 144672 RLYKRTXCPRRQST-UHFFFAOYSA-N 220.301 1.856 0 50 BDAA in-vitro COc1ccc([C@H](O)CCC(=O)O)cc1 395691 SRVHFMOPFVVMSB-SNVBAGLBSA-N 210.229 1.593 0 50 BDAA in-vitro O=C(O)c1cc(Br)cc(C(=O)O)c1 393011 JATKASGNRMGFSW-UHFFFAOYSA-N 245.028 1.846 0 50 BDAA in-vitro Cc1noc(C)c1NC(=O)N1CCC[C@@H](O)C1 408058559 BZGHFWFTIWQGQP-SECBINFHSA-N 239.275 1.280 0 50 BDAA C[C@@H](N)C1CCN(C(=O)c2cccnc2)CC1 110647468 FWPJQZSWAIUPTH-SNVBAGLBSA-N 233.315 1.281 0 50 BDAA CCOC(=O)C1(C(=O)OCC)CC=CC1 2527667 AYKIAWRITOYVSR-UHFFFAOYSA-N 212.245 1.449 0 50 BDAA in-vitro Cc1cc(C(F)(F)F)n2ncc(C(=O)O)c2n1 3624724 DAMOOHCQZZFUPI-UHFFFAOYSA-N 245.160 1.755 0 50 BDAA in-vitro CNC(=O)CCN1CC2(CCOCC2)C[C@@H]1C 646100292 IPCHZAQGBPDDNB-NSHDSACASA-N 240.347 1.014 0 50 BDAA C[C@H]1CN([C@H]2CCC(C)(C)C2)S(=O)(=O)C1 335296942 FIYDJNWZZPXOJA-UWVGGRQHSA-N 231.361 1.847 0 50 BDAA CC(=O)NCCOc1c(F)ccc(C)c1F 670427224 KUAQJJDRGKMQBL-UHFFFAOYSA-N 229.226 1.788 0 50 BDAA CCOC(=O)CSc1nnc(S)s1 5325628 OAIGHLCSLWCUOV-UHFFFAOYSA-N 236.343 1.482 0 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CC[C@]1(C)C[C@@H]1C(=O)N1CC(OC(F)F)C1 437594440 WKVGSBAEEXAWPW-LDYMZIIASA-N 233.258 1.873 0 50 BDAA Nc1ccc(NC(=O)[C@@H]2CCC[C@@H](N)C2)cn1 262536197 BASIZRPMWXHPNI-RKDXNWHRSA-N 234.303 1.120 0 50 BDAA Cc1cccc(OC[C@H]2CNC(=S)O2)c1 71774107 YPODGVZSKAOUTQ-SNVBAGLBSA-N 223.297 1.647 0 50 BDAA O=C(c1cncnc1)N1CCC[C@H]1[C@@H]1CCCO1 284629449 JQLYOQCCYHSANP-RYUDHWBXSA-N 247.298 1.260 0 50 BDAA C[C@H](C(=O)Nc1cc[nH]n1)n1cccc1 135994240 YZYPQRRKHMCOEJ-MRVPVSSYSA-N 204.233 1.411 0 50 BDAA CC(C)[C@](C)(NCc1nccs1)C(N)=O 289262823 DGVDXOKEBTZOFK-JTQLQIEISA-N 227.333 1.133 0 50 BDAA O=C(O)[C@@H]1CCOC2(CCOCC2)C1 86903763 DTECNWOKJOJNBB-MRVPVSSYSA-N 200.234 1.047 0 50 BDAA C[C@@]1(F)CCCN(Cc2cccnc2N)C1 295044672 AEJJYUFMSKTCJZ-GFCCVEGCSA-N 223.295 1.988 0 50 BDAA CC[C@@H](NC(=O)c1ccc[nH]1)[C@H]1C[C@H](O)C1 244763937 OYDFWUNATFPXKJ-OPRDCNLKSA-N 222.288 1.294 0 50 BDAA c1ccc(CN2C[C@H]3CC[C@H]2CN3)cc1 250638514 BZCSYAXRUSXEBM-OLZOCXBDSA-N 202.301 1.623 0 50 BDAA CC[C@H](NS(C)(=O)=O)c1ncccc1C 534591483 NIJVWPMRSMPOGN-VIFPVBQESA-N 228.317 1.390 0 50 BDAA C1COC[C@@H](NCCc2nc(C3CC3)no2)C1 584896147 AOPBPMKHZZYEIU-JTQLQIEISA-N 237.303 1.258 0 50 BDAA Nc1ccccc1-c1nocc1CCO 675068344 XCXOXHMQNWNLQM-UHFFFAOYSA-N 204.229 1.459 0 50 BDAA COc1ccc(C2(C(=O)O)CC(O)C2)cc1 71654943 LFTFNYUHJMESTD-UHFFFAOYSA-N 222.240 1.172 0 50 BDAA in-vitro CCCC(=O)N[C@@H](C)[C@H](C)NC(=O)CCC 408514536 KMNQTDRYHZPVBW-UWVGGRQHSA-N 228.336 1.596 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@H](N)C(C)(C)C1 82370873 DLQDCEVLPYUFGY-MRVPVSSYSA-N 214.309 1.591 0 50 BDAA in-vitro CCC[C@H]1CCCCN1C(=O)[C@@H](C)C(=O)O 165647018 GIXVRHJKLQWEFI-ZJUUUORDSA-N 227.304 1.888 0 50 BDAA O=C(O)CCc1cc(Cl)nc(Cl)n1 90694521 JNJOJPVJDFNUNZ-UHFFFAOYSA-N 221.043 1.801 0 50 BDAA in-vitro CC(C)c1nnc(Cn2cc(F)ccc2=O)o1 190739776 NYGHMHKCQUQZSS-UHFFFAOYSA-N 237.234 1.542 0 50 BDAA CCn1ccnc1CN(C)Cc1cnc(C)cn1 1506424576 KUKJLTKSTQHWDH-UHFFFAOYSA-N 245.330 1.633 0 50 BDAA O=C(NC[C@H]1CCCO1)c1ccc(F)cc1F 465316 PDEWLRUKOMHZGS-SECBINFHSA-N 241.237 1.874 0 50 BDAA O=C(O)CN1CCC[C@H](N2CCCCCC2)C1 238159428 OQTMSKXVMHVHPK-LBPRGKRZSA-N 240.347 1.411 0 50 BDAA C=CC(=O)N1C[C@@H](C(F)(F)F)O[C@H](C)C1 848979108 CHJONLGAAZQSSF-RQJHMYQMSA-N 223.194 1.351 0 50 BDAA CCN(C)c1cc(N(C)Cc2ncc[nH]2)ncn1 1529098404 DWNJHPNBXFSXOK-UHFFFAOYSA-N 246.318 1.292 0 50 BDAA O=C(O)C1CCN(C(=O)c2cccs2)CC1 228079 NSWSBWQLPNNZQJ-UHFFFAOYSA-N 239.296 1.685 0 50 BDAA in-vitro COc1cccc([C@H](CC(=O)O)C(=O)O)c1 392951 DFRXNLZHJFZSSL-VIFPVBQESA-N 224.212 1.338 0 50 BDAA in-vitro C[C@@H]1CCCCN1CCN(C)c1cnccn1 1704312890 DRMWWHCNEAOXJH-GFCCVEGCSA-N 234.347 1.787 0 50 BDAA COc1cc(OCCCC(=O)O)ccc1CO 2526324 HXOYWJCDYVODON-UHFFFAOYSA-N 240.255 1.431 0 50 BDAA in-vitro Cc1ccoc1CNC(=O)c1cc(F)c[nH]1 334482163 XNXWARDBRQAXLX-UHFFFAOYSA-N 222.219 1.985 0 50 BDAA CSc1nc(Cl)n2nccc2n1 35269831 PDFYLKPBYWPEDQ-UHFFFAOYSA-N 200.654 1.500 0 50 BDAA in-vitro CCOC(=O)[C@H](C)N1CCC2(CCC2)C1 123023021 OWRIXYWRIMIHSH-JTQLQIEISA-N 211.305 1.814 0 50 BDAA CCC(=O)CCCN1CCC([C@H](C)O)CC1 232852606 KUARRPCSZMIEFM-NSHDSACASA-N 227.348 1.839 0 50 BDAA O=C(O)[C@H]1CCC[C@@H](C(=O)Nc2ncccn2)C1 111471013 XRRYLMGQLSFZNV-BDAKNGLRSA-N 249.270 1.306 0 50 BDAA CNCC(=O)N[C@H](C)c1ccc(F)c(OC)c1 253430657 XMEAEPJALKYKPK-MRVPVSSYSA-N 240.278 1.231 0 50 BDAA Cc1cccc2nc(-c3cnn(C)c3N)n(C)c12 164489784 CQVXLWKZYISPIO-UHFFFAOYSA-N 241.298 1.864 0 50 BDAA CCc1ccc(CN2CCN(C)CC2)cc1 19537561 BBNBYFMJDSRXQL-UHFFFAOYSA-N 218.344 1.996 0 50 BDAA NC[C@@H](Nc1cnccn1)C1CCCC1 236179502 RLTWEVQSZCIJEL-SNVBAGLBSA-N 206.293 1.406 0 50 BDAA COc1cn(C)nc1[C@@H](C)Nc1ncccn1 1164220102 BHHKJFRYFWMSCO-MRVPVSSYSA-N 233.275 1.392 0 50 BDAA C=CC(=O)N[C@H](c1ncccn1)C(C)(C)C 1776004243 PFZNNILPDXVLCB-SNVBAGLBSA-N 219.288 1.866 0 50 BDAA C[C@H]1CC[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 40546661 BSAYEGDCKUEPNE-YUMQZZPRSA-N 229.276 1.859 0 50 BDAA in-vitro C[C@H](Cn1cccn1)NC[C@@H]1CCCC[C@H]1O 253397307 XOMCCNFVZYDPGH-FRRDWIJNSA-N 237.347 1.412 0 50 BDAA CN(C(=O)c1ccccn1)[C@H]1C[C@@H](C(=O)O)C1 659231161 DZUSUAGKUPTHNF-DTORHVGOSA-N 234.255 1.017 0 50 BDAA CC1(C(=O)N[C@H]2CCCC[C@H]2CC(=O)O)CC1 309703694 HAFLXXZXHWTNHF-UWVGGRQHSA-N 239.315 1.936 0 50 BDAA C[C@@]1(CNC2CSCCSC2)CCCO1 822306699 FWCXWZVBMRXRIF-NSHDSACASA-N 247.429 1.994 0 50 BDAA COC(=O)C1=C(C)NC(=O)N[C@H]1c1ccccc1 161259 ZZQDAVSMSTUQAQ-NSHDSACASA-N 246.266 1.488 0 50 BDAA COc1ccc(C(=S)N2CCOCC2)cc1 182324 KJJBWKVNOLDBAY-UHFFFAOYSA-N 237.324 1.703 0 50 BDAA C[C@@H](Nc1cc(=O)n(C)c(=O)[nH]1)c1ccccc1 267684 URWIDELBYUBXFQ-SECBINFHSA-N 245.282 1.247 0 50 BDAA N[C@H](Cc1ccc(O)c(Cl)c1)C(=O)O 402814 ACWBBAGYTKWBCD-SSDOTTSWSA-N 215.636 1.000 0 50 BDAA endogenous,in-man O=c1[nH]cnc2ccc(C(F)(F)F)cc12 2548719 PTVVXBQQOLLVJP-UHFFFAOYSA-N 214.146 1.942 0 50 BDAA in-vitro CCc1ccc(NC(=O)C(=O)NC(C)C)cc1 2993314 NHAUURGAFORIEZ-UHFFFAOYSA-N 234.299 1.712 0 50 BDAA COc1cc2c(cc1-c1nc(C)nn1C)OCO2 2356162254 DVIYMDMYQQZLKR-UHFFFAOYSA-N 247.254 1.528 0 50 BDAA CC(C)[C@H](NC(=O)c1ccccc1O)C(=O)O 4892429 ZGTWJHITZWZFKG-JTQLQIEISA-N 237.255 1.231 0 50 BDAA Cn1ccnc1SCC(=O)N1CCCC1 6025465 CRQNCZZFWVZEMZ-UHFFFAOYSA-N 225.317 1.135 0 50 BDAA Cc1cc(O)n(-c2nc3ccccc3[nH]2)n1 100125494 OUQGOPKPXOVKDA-UHFFFAOYSA-N 214.228 1.763 0 50 BDAA Cc1cccc(Nc2nc(=O)c(C)n[nH]2)c1 8997472 GDROUCSVLUNFPR-UHFFFAOYSA-N 216.244 1.525 0 50 BDAA O=c1[nH]c2ccccc2nc1N1CCCCC1 9592287 DCFLQLIBYBXZJO-UHFFFAOYSA-N 229.283 1.913 0 50 BDAA O=c1[nH]c(CN2CCCC2)nc2ccccc12 55392754 QQEUAVYEHZXFIL-UHFFFAOYSA-N 229.283 1.519 0 50 BDAA CC(C)(C)OC(=O)C(C)(C)CC(=O)O 116478879 HJPDRTSDGCUAIO-UHFFFAOYSA-N 202.250 1.829 0 50 BDAA COc1cc(Br)c(N)c(C(=O)O)c1 21983646 OUVFCKYBUINQFL-UHFFFAOYSA-N 246.060 1.738 0 50 BDAA O=C(O)C/C(O)=C1\C(=O)Nc2ccccc21 102311930 IDXVLPSYSJIXCJ-CSKARUKUSA-N 219.196 1.383 0 50 BDAA Cc1cnc(N[C@H](C)C(=O)NC(C)(C)C)nc1 135519897 KENGIAYHLQWJNJ-SECBINFHSA-N 236.319 1.500 0 50 BDAA NCCNCc1ccc(F)cc1Cl 32919759 BXUPXOTVMCZSPD-UHFFFAOYSA-N 202.660 1.527 0 50 BDAA CC(C)n1nccc1N1C(=O)[C@H](C)N(C)C1=O 328594658 FJKVFPOKYGYEMH-QMMMGPOBSA-N 236.275 1.251 0 50 BDAA COc1nc(C)nc(Cl)c1[N+](=O)[O-] 34616654 XENBELIGWDKZOP-UHFFFAOYSA-N 203.585 1.355 0 50 BDAA CNC[C@H]1CCCN1C(=O)/C=C/c1ccc(C)o1 237250946 USFWSXOAXGYDDQ-ABZNLYFFSA-N 248.326 1.812 0 50 BDAA O=C(NC[C@H]1CCCC1=O)c1cc(F)c[nH]1 335078838 MZGQWYYDJLURRD-SSDOTTSWSA-N 224.235 1.253 0 50 BDAA COc1ccncc1NC(=O)[C@]1(C)C[C@H]1F 335043888 USMLULWJOWHGGY-MWLCHTKSSA-N 224.235 1.777 0 50 BDAA O=C1Nc2cccc(F)c2C12CCOCC2 224382554 XAXNUOPVVXIRSV-UHFFFAOYSA-N 221.231 1.826 0 50 BDAA Cn1nccc1-c1cnn([C@@H]2CCCCO2)c1 426712851 XNPQSXNUJVMOKJ-LBPRGKRZSA-N 232.287 1.983 0 50 BDAA Cc1n[nH]c(C)c1CCCN(C)Cc1c[nH]cn1 97773131 IYWTWDVNYAHENQ-UHFFFAOYSA-N 247.346 1.814 0 50 BDAA CCC[C@H]1CN(Cc2nccnc2C)C[C@@H]1N 92097622 KJNIVHKNFPKAQQ-RYUDHWBXSA-N 234.347 1.344 0 50 BDAA Cc1cnc(N)cc1I 91304704 MDOJMKSZNORAKR-UHFFFAOYSA-N 234.040 1.577 0 50 BDAA in-vitro CCC(CC)CN1CCO[C@H](COC)C1 179885265 PJLVVSFRQKRSQR-LBPRGKRZSA-N 215.337 1.770 0 50 BDAA CC(C)NC[C@@H]1COc2ccccc2C1=O 96026756 KWSXPIWDXFLMQQ-SNVBAGLBSA-N 219.284 1.876 0 50 BDAA CCn1c[n+](Cc2ccccc2Cl)cn1 252498540 REHCWXSKPCJKSB-UHFFFAOYSA-N 222.699 1.892 0 50 BDAA CCOC(=O)[C@@]1(c2ccccc2)CCC(=O)NC1 248289892 KGVOSBMAMZNMNM-AWEZNQCLSA-N 247.294 1.398 0 50 BDAA CC(C)n1ncnc1-c1cnc(N(C)C)nc1 2325773268 DCHXWKHDMJGWBC-UHFFFAOYSA-N 232.291 1.382 0 50 BDAA CC1CCN(C(=O)C(C)(C)c2nc[nH]n2)CC1 2325804995 HXIPCMKZWWLAQW-UHFFFAOYSA-N 236.319 1.341 0 50 BDAA NCc1ccc(-c2cnc(C(=O)O)nc2)s1 675070387 WKFSZLLYQKCNQC-UHFFFAOYSA-N 235.268 1.362 0 50 BDAA O=C(O)c1c(-c2cnc[nH]2)noc1C(F)(F)F 675058182 XPZIKZLWAULZFX-UHFFFAOYSA-N 247.132 1.782 0 50 BDAA Cc1csc(NC(=O)c2nc(C3CC3)n[nH]2)n1 65430013 NIWMRWNTIZMWQD-UHFFFAOYSA-N 249.299 1.699 0 50 BDAA C[C@H]1[C@@H](Cc2ccccc2)CCN1C(=O)CN 269061110 KHRRBQVDIKCTEE-WCQYABFASA-N 232.327 1.425 0 50 BDAA C/C=C(\C)C(=O)N1CC[C@@](C)(C(=O)O)C1 221726453 LBCNDVYEXMWSME-SOZJPDODSA-N 211.261 1.276 0 50 BDAA CCc1cccnc1C(=O)NC[C@H]1CCCO1 270891526 REDSLUMZGNYWNZ-LLVKDONJSA-N 234.299 1.553 0 50 BDAA CCc1cc(N[C@@H]2CC[S@](=O)C2)nc(C)n1 393736074 BOSZRUWQWCRCKN-HWPZZCPQSA-N 239.344 1.280 0 50 BDAA Cc1nsc(N[C@H]2C[C@H](O)C2(C)C)n1 168300757 KICMLYLDAIIYNV-BQBZGAKWSA-N 213.306 1.418 0 50 BDAA CSCCC(=O)N(C[C@@H]1CCCN1)C1CC1 186489524 GDMSERPFIHZDAD-JTQLQIEISA-N 242.388 1.483 0 50 BDAA C[C@H](C(N)=O)[S@](=O)Cc1ccccc1Cl 191208146 WBTRJXITZRVHKK-KWKYVRJSSA-N 245.731 1.463 0 50 BDAA c1ccc(CNC2=NCCCCN2)cc1 575490417 MDVPEQMUWJJFNK-UHFFFAOYSA-N 203.289 1.516 0 50 BDAA C=CC(=O)N1CCC[C@H](c2ccncn2)C1 585086849 DQHAYXQFJAAWLL-JTQLQIEISA-N 217.272 1.369 0 50 BDAA C[C@H](CO)CNc1ccnc(C2CC2)n1 110267654 LTVFLSKQAWZXMG-QMMMGPOBSA-N 207.277 1.394 0 50 BDAA Cc1cnc(NC(=O)c2oc(C)nc2C)cn1 637676117 UDDDQXUXZHSVBS-UHFFFAOYSA-N 232.243 1.642 0 50 BDAA CCOC(=O)C(C(=O)OCC)C1CCCC1 1694412 WXPOKLNJWFXXQO-UHFFFAOYSA-N 228.288 1.919 0 50 BDAA in-vitro C[C@@H]1CCCC[C@H]1CN1CC[C@@H](C(N)=O)C1 221801845 WVNLXVGHATYAGL-GRYCIOLGSA-N 224.348 1.620 0 50 BDAA CCOC(=O)Cn1cnc2ccccc21 2827179 QQNQPNGPSKOQAD-UHFFFAOYSA-N 204.229 1.599 0 50 BDAA CN(CCC(=O)O)C(=O)[C@@H]1C[C@@H]1c1cccnc1 156001604 JOQRZQJSDFDNNR-GHMZBOCLSA-N 248.282 1.118 0 50 BDAA CN(C)c1cccc(Br)n1 34204422 MIOQBSPUPLFYHC-UHFFFAOYSA-N 201.067 1.910 0 50 BDAA in-vitro COc1ncc(Br)nc1OC 34470000 UANBJBLRCNEFTC-UHFFFAOYSA-N 219.038 1.256 0 50 BDAA in-vitro N=C1NC(=O)[C@H](Cc2ccc(F)cc2)S1 13154551 UASXAYBRRLOPQA-QMMMGPOBSA-N 224.260 1.535 0 50 BDAA NCCc1csc(-c2ccccn2)n1 5771480 UWCUIBLLIAQAIR-UHFFFAOYSA-N 205.286 1.706 0 50 BDAA CCCCNC(=O)[C@H](C)NC(=O)OC(C)(C)C 19420976 KPAZHKSDTYCANB-VIFPVBQESA-N 244.335 1.816 0 50 BDAA CC1CCC(NCCN2CCOCC2)CC1 19636502 RNAOSUWENUHFKX-UHFFFAOYSA-N 226.364 1.487 0 50 BDAA C[C@@H]1CC[C@@](N)(C(=O)O)c2ccccc21 167450808 PWLGGVXIERHNOG-PELKAZGASA-N 205.257 1.823 0 50 BDAA O=C1CCN(c2ccc(Cl)nn2)CC1 1368474 ZKVKANRUWLPPNA-UHFFFAOYSA-N 211.652 1.299 0 50 BDAA in-vitro Cc1cccc2[nH]c(COCC(=O)O)nc12 19089149 JELKTODSTLXDEE-UHFFFAOYSA-N 220.228 1.473 0 50 BDAA in-vitro CC(C)CCCS(=O)(=O)Cc1cc[nH]n1 864090870 BXYIVTYBQSAMCR-UHFFFAOYSA-N 230.333 1.761 0 50 BDAA C=CC(=O)N[C@H](C)c1cc2n(n1)CCCC2 863971061 DDXGEHMAQZLXBE-SECBINFHSA-N 219.288 1.583 0 50 BDAA O=C(C1CC1)N1CC[C@@H]([C@@H]2CCOC2)C1 335234479 YVMKKECKMRDFCC-GHMZBOCLSA-N 209.289 1.281 0 50 BDAA O=C(c1cccc2cc[nH]c12)N1C[C@@H](O)[C@H](F)C1 952992154 ZOPUVDZVOZTYAU-GHMZBOCLSA-N 248.257 1.323 0 50 BDAA CCOC(=O)[C@@H]1CCCn2c(C)nnc21 201590346 BHGFWWFJHOWCJQ-MRVPVSSYSA-N 209.249 1.027 0 50 BDAA Cc1cccc(CCN2C[C@H]3C[C@H](O)C[C@H]3C2)n1 1775978904 VIKBYRWYCRLTNF-NHAGDIPZSA-N 246.354 1.635 0 50 BDAA CC1=NN(C(=O)c2cccnc2)[C@](C)(O)C1 108485 CRJVTLXKJOPOKK-LLVKDONJSA-N 219.244 1.012 0 50 BDAA CC1(C)CC(=O)c2c(O)cc(O)cc2O1 338165 JFWGYKRUMPKNKF-UHFFFAOYSA-N 208.213 1.842 0 50 BDAA biogenic,in-vitro COCn1c([C@@H](C)O)nc2ccccc21 455889 YCMLBVYRMIEPNJ-MRVPVSSYSA-N 206.245 1.694 0 50 BDAA COc1ccc(S(=O)(=O)NC(C)(C)C)cc1 29547 DGSCQSSLXIFXOD-UHFFFAOYSA-N 243.328 1.772 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@@H](CC(=O)O)C1 1420821 SKEXQIJIXQSFRX-QMMMGPOBSA-N 229.276 1.718 0 50 BDAA in-vitro COc1cc(-c2nn[nH]n2)ccc1OC(F)F 2537658 WWIZMOJFJBEXFS-UHFFFAOYSA-N 242.185 1.477 0 50 BDAA Cc1cc(C)n(-c2ccc(CN)cc2)n1 2538839 PARNNKGLJSIUFI-UHFFFAOYSA-N 201.273 1.948 0 50 BDAA COCCNC(=O)c1cc(C)cc(C)c1 2845439 WQBDHNBIXYPMMQ-UHFFFAOYSA-N 207.273 1.680 0 50 BDAA NC(=O)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1 4998917 JNNYTNHFICLHRP-ZETCQYMHSA-N 238.674 1.178 0 50 BDAA CCCc1[nH]c(=O)nc2cc(OC)ccc12 6693661 DUZDQCDWQXPZMJ-UHFFFAOYSA-N 218.256 1.884 0 50 BDAA O=C(N1CCOc2ccccc21)n1ccnc1 6751598 PVQZIHAKZDDRLZ-UHFFFAOYSA-N 229.239 1.750 0 50 BDAA COc1cc(Br)cc(C=O)c1N 115845887 CRSJJULUCAMCNL-UHFFFAOYSA-N 230.061 1.852 0 50 BDAA Cc1cc(C)n(CC2(Cn3cnnc3)CC2)n1 65417784 NWJYYDPTNFNASL-UHFFFAOYSA-N 231.303 1.572 0 50 BDAA Cn1ccnc1SC[C@@H](O)C(F)(F)F 4023803 RBDQUGAJXAVQEW-RXMQYKEDSA-N 226.223 1.435 0 50 BDAA OCCCN[C@@H]1CCc2cccnc2CC1 421803322 QHSXKIUPFHWMGE-GFCCVEGCSA-N 220.316 1.301 0 50 BDAA COC[C@@H](C)NCCNc1cccnc1 65380318 KUUTUFJZXAHFEA-SNVBAGLBSA-N 209.293 1.118 0 50 BDAA COC(=O)c1ccccc1CSC(=N)N 4085705 FGIJQAQQTPDGNT-UHFFFAOYSA-N 224.285 1.600 0 50 BDAA CC(=O)Nc1c(C(=O)O)cnn1-c1ccccc1 34936123 ZPBKDFIGECOWFC-UHFFFAOYSA-N 245.238 1.529 0 50 BDAA Nc1cc2c(cc1N1CCCCC1=O)OCO2 72399551 GPKSHMLZIBTDKU-UHFFFAOYSA-N 234.255 1.514 0 50 BDAA C[C@]1(F)CCN(C(=O)c2ccsn2)C1 336197693 KZMOUYLFVCWVKO-VIFPVBQESA-N 214.265 1.717 0 50 BDAA Cc1nnnn1Cc1csc(C2CC2)n1 126794462 JOPPFSGGZBXHKN-UHFFFAOYSA-N 221.289 1.364 0 50 BDAA COc1cccc2[nH]cc(CC(N)=O)c12 86014425 YQYFAUXWDVXWND-UHFFFAOYSA-N 204.229 1.204 0 50 BDAA CC(C)c1ncc(CN2CC[C@@H](CN)C2)cn1 426715844 IILVSFNCGONCGX-NSHDSACASA-N 234.347 1.381 0 50 BDAA O[C@H]1CN2CC[C@H]1[C@@H](c1ccccc1)C2 239184830 RBDNCVMVYPEQHO-XQQFMLRXSA-N 203.285 1.467 0 50 BDAA Brc1cnc(-c2ncco2)nc1 238039818 VCYNFCVVWWGSOT-UHFFFAOYSA-N 226.033 1.894 0 50 BDAA CCOc1cc(C)ccc1S(=O)(=O)N(C)C 230516034 KPMXSOCOFWPGRE-UHFFFAOYSA-N 243.328 1.644 0 50 BDAA CNC(=O)[C@@H](Nc1ncccn1)c1ccccc1 92037294 FOVWIANTQIBFDF-NSHDSACASA-N 242.282 1.376 0 50 BDAA C[C@@H]1C[C@H]1NC(=O)N(C)C[C@H]1CCCCO1 340459509 DNWNEXIYULMCSM-GMTAPVOTSA-N 226.320 1.605 0 50 BDAA OC[C@@]1(NCc2ccc(Cl)cc2)CCOC1 184187881 AIWSPYMKQYXMGY-LBPRGKRZSA-N 241.718 1.581 0 50 BDAA C[C@@H]1C[C@H](O)[C@H]2CCCC[C@@H]2S1(=O)=O 253570901 OFTANFWJNMMTQH-IMSYWVGJSA-N 218.318 1.113 0 50 BDAA Cc1ccc(S(=O)(=O)n2cccc2O)cc1 261494289 UGUPZWGPUSGXAF-UHFFFAOYSA-N 237.280 1.739 0 50 BDAA CC(C)(C)OC(=O)NC[C@H]1OCC[C@H]1C(=O)O 299805655 ZRKOZYSIEWQQQS-HTQZYQBOSA-N 245.275 1.001 0 50 BDAA CCCN[C@H]1CCN(C(=O)OC(C)(C)C)C1 57218705 VUTULUPDGBEPBY-JTQLQIEISA-N 228.336 1.995 0 50 BDAA in-vitro CC(=O)c1cc(F)ccc1S(C)(=O)=O 169807106 MVUVQLIKWXVFMG-UHFFFAOYSA-N 216.233 1.432 0 50 BDAA Nc1nc(C2CC2)ncc1-c1noc(C2CC2)n1 277831742 CBJCHMLCCXYSHB-UHFFFAOYSA-N 243.270 1.864 0 50 BDAA C[C@H]1OCCC[C@@H]1C(=O)NCc1ccncc1 190300082 JKZBXGPHNWXURX-PWSUYJOCSA-N 234.299 1.513 0 50 BDAA C=CC(=O)NCc1nc2c(s1)CCCC2 719559620 ISAWUXAFGRWLQX-UHFFFAOYSA-N 222.313 1.824 0 50 BDAA Cc1occc1CNCc1nc(N(C)C)n[nH]1 1663520899 RCQQEIZWOOPNFB-UHFFFAOYSA-N 235.291 1.062 0 50 BDAA CC(C)CN1CCCN(c2cncc(N)n2)CC1 1857669896 BGCUKRBMZLMODP-UHFFFAOYSA-N 249.362 1.227 0 50 BDAA Cc1ccc2c(CC(=O)O)cc(=O)oc2c1 225819 VDQLZKYCWITDPF-UHFFFAOYSA-N 218.208 1.729 0 50 BDAA biogenic,in-vitro O=C(O)/C=C/c1ccc(/C=C/C(=O)O)cc1 225518 AAFXQFIGKBLKMC-KQQUZDAGSA-N 218.208 1.882 0 50 BDAA biogenic,in-vitro CC(C)(C)OC(=O)N1CC[C@H]2C[C@@]21CO 110915750 NOSRZTLSBWIBHC-GZMMTYOYSA-N 213.277 1.378 0 50 BDAA in-vitro N[C@@H](C(=O)O)c1c(F)cccc1Cl 3676999 UGDTUQQRKIYJFS-SSDOTTSWSA-N 203.600 1.564 0 50 BDAA in-vitro O=C(c1cnc[nH]1)N1CCC[C@@H]1c1cccnc1 335777276 RUEXIYBBYJMKOV-GFCCVEGCSA-N 242.282 1.782 0 50 BDAA CCOC(=O)[C@H]1CCC(=O)[C@@H](C(C)=O)C1 156802093 ZXZJORMCJNXQAB-DTWKUNHWSA-N 212.245 1.124 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CCC(=O)[C@@H](F)C1 32915007 JZNWQLLPLOQGOI-ZETCQYMHSA-N 217.240 1.534 0 50 BDAA in-vitro COCCOc1cncc(Br)c1 34457627 JJLCNEOPNGKTQE-UHFFFAOYSA-N 232.077 1.869 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CCC=C[C@H]1C(=O)O 1772769590 NIZXUSLOWBFRAZ-QMMMGPOBSA-N 227.260 1.637 0 50 BDAA CC[C@@]12C[C@H]1CN(C(=O)c1nc(N)[nH]c1C)C2 1775979920 PULFDOTVMLGSBB-UFBFGSQYSA-N 234.303 1.172 0 50 BDAA C[C@H](CNC(=N)N)Oc1ccccc1Cl 266112867 KRVBZTKLSUSVEJ-SSDOTTSWSA-N 227.695 1.590 0 50 BDAA CC[C@H](C)c1c(O)nc(S)[nH]c1=O 5686606 BLSSQUNLOYTCIY-BYPYZUCNSA-N 200.263 1.278 0 50 BDAA C[C@@H](NC(=O)COc1ccccc1)[C@@H]1CCCO1 12383277 FCPPGHJYOKTRPP-YPMHNXCESA-N 249.310 1.749 0 50 BDAA c1cc2c(cc1CN1CCOCC1)OCO2 19633899 LMMHUMUYOHSTKY-UHFFFAOYSA-N 221.256 1.248 0 50 BDAA N[C@H]1[C@H]2C=C[C@H](C2)[C@H]1C(=O)NCC1=CCCCC1 1857707467 UIAXDVXCULHHQQ-RQJABVFESA-N 246.354 1.752 0 50 BDAA CCNCc1cccc(OCC(=O)NCC)c1 4858669 VCXDSICQQDUQFK-UHFFFAOYSA-N 236.315 1.311 0 50 BDAA CCC[C@H](OCC)C(=O)N1CCC[C@@H]1C(=O)O 630172256 CDMUKNNIKBDUMX-ZJUUUORDSA-N 243.303 1.267 0 50 BDAA COC(=O)c1ccc(O)c(Br)c1 8106108 RKUNSPWAQIUGEZ-UHFFFAOYSA-N 231.045 1.941 0 50 BDAA in-vitro O=C1CCC[C@@H]2[C@@H]3CCCN4CCC[C@@H](CN12)[C@@H]34 8681773 ZSBXGIUJOOQZMP-XPCVCDNBSA-N 248.370 1.872 0 50 BDAA biogenic CC(C)(C)OC(=O)N1C[C@H]2C[C@H]1C[C@@H]2CO 238140513 FZSNTGVWRIIJNL-BBBLOLIVSA-N 227.304 1.624 0 50 BDAA in-vitro COc1ccccc1CN1CCN(C)CC1 19359740 PZMIJHJGOQEMEV-UHFFFAOYSA-N 220.316 1.443 0 50 BDAA CC/C=C/CCN1C[C@@H](N)C[C@H](C(=O)O)C1 1875302800 HUYITJNVNQPNMP-SEUFLZDSSA-N 226.320 1.077 0 50 BDAA C=CC(=O)N1CCOC[C@@H]1c1c(C)nn(C)c1C 888098411 DOODADPYEJMUQV-LLVKDONJSA-N 249.314 1.123 0 50 BDAA Cc1[nH]ccc1C(=O)NCCc1cn(C)cn1 1188159173 JIKLKXCCJAZEJN-UHFFFAOYSA-N 232.287 1.029 0 50 BDAA CC(C)C(=O)N1CCC[C@H](CCO)CC1 622729904 KBZDKILVFATAQO-NSHDSACASA-N 213.321 1.654 0 50 BDAA CNc1nccnc1-c1ccc(OC)nc1OC 426359613 KGICZCFRHRNJMA-UHFFFAOYSA-N 246.270 1.598 0 50 BDAA O=C(O)C[C@H](C(=O)O)c1c[nH]c2ccccc12 141570 HVTXQEBIPXLXDW-QMMMGPOBSA-N 233.223 1.811 0 50 BDAA OCCN[C@@H]1CCCCc2cc3c(cc21)OCO3 2325808759 OGQNMDUFMYHSAC-GFCCVEGCSA-N 249.310 1.765 0 50 BDAA O=C(Nc1cnn[nH]1)c1conc1C1CCCC1 935594615 LLVJCFPFRCKGEN-UHFFFAOYSA-N 247.258 1.703 0 50 BDAA CCOc1ccccc1NC(=O)CCC(=O)O 64855 NXOUCQNQHASBSR-UHFFFAOYSA-N 237.255 1.889 0 50 BDAA CCOC(=O)c1nnn(Cc2ccccc2)c1N 129134 WPALUGLYRHXNGX-UHFFFAOYSA-N 246.270 1.085 0 50 BDAA O=C(O)Cc1ccc(OC(F)F)cc1 2560140 QAIYQXXEMHGUNB-UHFFFAOYSA-N 202.156 1.915 0 50 BDAA in-vitro c1cncc(-c2nnc3n2CCS3)c1 10312610 ZEGBKSWCGINNJF-UHFFFAOYSA-N 204.258 1.446 0 50 BDAA O=C1[C@@H]2[C@H]3C=C[C@@H](O3)[C@@H]2C(=O)N1c1ccccc1 100643706 PUHQMJSQZPUXJP-KKOKHZNYSA-N 241.246 1.129 0 50 BDAA O=c1c2ccccc2cc2n1CCCN2 101367869 ASBUAHYVDXOORR-UHFFFAOYSA-N 200.241 1.817 0 50 BDAA Cc1ccc(N2CCN(CCCN)CC2)c(C)c1 65335455 UNZAPNPQNORXMX-UHFFFAOYSA-N 247.386 1.774 0 50 BDAA CC(C)=CCN1CCO[C@@H](c2nncn2C)C1 328622873 BORKUONAQMDLRE-LLVKDONJSA-N 236.319 1.155 0 50 BDAA O=C1CC2(CCN(c3ccncc3)CC2)CN1 77489849 QYZVCQDMHBKCGX-UHFFFAOYSA-N 231.299 1.188 0 50 BDAA CCOc1ncccc1-c1nccc(OC)n1 71278853 AYOONPSDVLAICR-UHFFFAOYSA-N 231.255 1.946 0 50 BDAA C[C@@H]1C[C@H](C(=O)O)CCN1C(=O)c1ccccn1 235347251 DXAYDSPRHCPMBL-NXEZZACHSA-N 248.282 1.407 0 50 BDAA CC[C@@H](NC(=O)N[C@H]1C[C@@H](O)C1)C1CCCC1 331532836 SOJBOZICRKNCAK-GRYCIOLGSA-N 240.347 1.778 0 50 BDAA Cn1ccc2c(-c3cccc(=O)[nH]3)ccnc21 72131947 XIPCJOQFMIRJBD-UHFFFAOYSA-N 225.251 1.929 0 50 BDAA CC(=O)OCCC[C@H]1C[C@H]1COC(C)=O 71785427 CBDGNDPQKCVBHO-QWRGUYRKSA-N 214.261 1.529 0 50 BDAA O=C(O)C1CCN(c2nccnc2Cl)CC1 73737291 ZIDCZZRCCPFHDY-UHFFFAOYSA-N 241.678 1.431 0 50 BDAA CN(C)C/C=C/C(=O)N1Cc2cccc(F)c2C1 493346950 CMPNLOSQBBLRDQ-QPJJXVBHSA-N 248.301 1.786 0 50 BDAA CN(C)c1nc(-c2ccn[nH]2)ncc1F 199310825 OXRLKVDWCYPIIC-UHFFFAOYSA-N 207.212 1.072 0 50 BDAA CC1(C)C[C@@H]1C(=O)NCc1cnc2cnccn12 426396345 DAWAFIQYIICWMY-SNVBAGLBSA-N 244.298 1.392 0 50 BDAA COC(=O)CN1CC[C@@H]2CCCC[C@H]2C1 247857463 UWQDGTPKIBAHGW-QWRGUYRKSA-N 211.305 1.672 0 50 BDAA CC(C)[C@@H](NC(=O)c1cnn[nH]1)c1ccccn1 534654391 ISQZWBRPVDTDFG-LLVKDONJSA-N 245.286 1.327 0 50 BDAA C[C@H](NC(=O)Cc1cccnc1)c1cnn(C)c1 265921686 CDLQOAPTLOPBEQ-JTQLQIEISA-N 244.298 1.235 0 50 BDAA Cc1cc(-c2cc(=NC3CC3)nc(N)[nH]2)ccn1 534587703 ZSYCXROGKMNCJP-UHFFFAOYSA-N 241.298 1.425 0 50 BDAA Cn1cccc1C(=O)NCc1cncn1C1CC1 670443411 OOHQMCXPOJMESW-UHFFFAOYSA-N 244.298 1.487 0 50 BDAA O=C(Nc1cccnc1C1CC1)c1cc[nH]n1 1335360939 HCWPCIXFYWDVOQ-UHFFFAOYSA-N 228.255 1.934 0 50 BDAA COCCNS(=O)(=O)c1ccc(Cl)cc1 2871003 LQLBWDXZLRCYJQ-UHFFFAOYSA-N 249.719 1.265 0 50 BDAA C1CCC2(C1)COCCN2C[C@H]1CCOC1 170057447 QNOTYLGOHAYNSM-GFCCVEGCSA-N 225.332 1.668 0 50 BDAA Cc1cc(C(=O)N(C[C@@H]2CCCN2)C2CC2)no1 186508231 FQENCMYUGWPEIJ-JTQLQIEISA-N 249.314 1.340 0 50 BDAA CNC(=O)COc1cc(F)ccc1Cl 193155155 KWMPGJOKCGQAHB-UHFFFAOYSA-N 217.627 1.604 0 50 BDAA Cc1ccnc(NC(=O)c2coc(C)c2)n1 194655732 YJHWXIPSTPBPJA-UHFFFAOYSA-N 217.228 1.939 0 50 BDAA Nc1cccc(-c2nn3cnnc3s2)c1 558848 ACRZMZLGYMTIHK-UHFFFAOYSA-N 217.257 1.435 0 50 BDAA in-vitro O=C(O)[C@@H]1OCCO[C@@H]1c1ccc(Cl)cc1 217699246 SPHJGKXYYRNZOM-NXEZZACHSA-N 242.658 1.881 0 50 BDAA O=C1CCCN(C(=O)c2ccccc2)CC1 21301297 CFZRTDHGRHTNHP-UHFFFAOYSA-N 217.268 1.882 0 50 BDAA in-vitro CCO[C@@H]1C[C@@H](N(C)C(=O)C2(N)CC2)C1(C)C 236864793 ABGGKUGGXJRVSF-NXEZZACHSA-N 240.347 1.140 0 50 BDAA Cc1noc(CCN[C@H](C)c2ccncc2C)n1 1875285669 VMXVECTVSRNCSR-SNVBAGLBSA-N 246.314 1.975 0 50 BDAA COc1ccc(C2(C(=O)O)CC2)cc1OC 21951388 FELRPROQUKLRFC-UHFFFAOYSA-N 222.240 1.820 0 50 BDAA in-vitro COCCn1cncc1CN1C[C@@H]2C[C@@]2(C)C1 1772808485 RPSBGCPJUPUYFA-AAEUAGOBSA-N 235.331 1.371 0 50 BDAA Cc1cc(CC(=O)NCC2(C)COC2)cc(C)n1 1857684794 DKCLONJPLOQLAM-UHFFFAOYSA-N 248.326 1.394 0 50 BDAA O=C(CC1=CCCC1)NC[C@@H]1COCCO1 1857686180 KVYKKGRIWDVHON-LLVKDONJSA-N 225.288 1.018 0 50 BDAA O=C(NC1CC1)c1ccc(Cl)cc1O 12979214 DQIUYALTBJYXGX-UHFFFAOYSA-N 211.648 1.938 0 50 BDAA COc1ccc(C(=O)NCc2cc(C)on2)cc1 19144988 YAAYNFAJBLRUPD-UHFFFAOYSA-N 246.266 1.922 0 50 BDAA c1cn(Cc2cscn2)c(-c2cnc[nH]2)n1 1875240141 JPGHCRQWAXXXDN-UHFFFAOYSA-N 231.284 1.778 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@H](C(=O)O)C1 1433079 HRMRQBJUFWFQLX-ZETCQYMHSA-N 215.249 1.328 0 50 BDAA in-vitro O=C(O)[C@@H]1C[C@H]1C(=O)Nc1cccc(O)c1F 907830874 OEHYICUXZJBRSQ-PHDIDXHHSA-N 239.202 1.191 0 50 BDAA O=C(NCC1CC1)c1cc(-c2ccncc2)[nH]n1 1860198142 JCJYBTBTLHGCNP-UHFFFAOYSA-N 242.282 1.612 0 50 BDAA COc1nc(N(C)C)ccc1NC(=O)C1CC1 1875299327 HTEIEAAIHAPOSZ-UHFFFAOYSA-N 235.287 1.505 0 50 BDAA Nc1c(C(=O)O)cnn1-c1c(F)cccc1F 148590191 CUYBMCLABZWJKK-UHFFFAOYSA-N 239.181 1.431 0 50 BDAA Cn1ccnc1CN[C@@H]1CCCC[C@H]1F 335631036 KGGVFLWZLHEACH-NXEZZACHSA-N 211.284 1.790 0 50 BDAA Cc1cccnc1CN1C[C@H](C2CC2)[C@@H](N)C1 91846852 ZPGHCCMTMXESNH-OLZOCXBDSA-N 231.343 1.559 0 50 BDAA c1ncc(-c2nc([C@H]3COCCO3)cs2)[nH]1 2325787901 AUMFWMCPPVWDRN-SECBINFHSA-N 237.284 1.621 0 50 BDAA C[C@H]1CN2CCC[C@H]2CN1C(=O)c1cccnc1 246749116 ACGNAWJAGXLOBZ-AAEUAGOBSA-N 245.326 1.390 0 50 BDAA NC[C@@H](CC(=O)O)c1ccc(Cl)cc1 85733 KPYSYYIEGFHWSV-MRVPVSSYSA-N 213.664 1.857 0 50 BDAA fda Cc1ccc(CN2CCC[C@H]2CO)cc1 2555525 XSYGFTHHPAOYJI-ZDUSSCGKSA-N 205.301 1.952 0 50 BDAA COC(=O)C[C@@H](N)c1cccc(Cl)c1 4298866 WKTWPAVCKXHOQH-SECBINFHSA-N 213.664 1.903 0 50 BDAA C[C@@H](NC(=O)C1CCNCC1)c1ccccc1 4725575 PJQBQLWAAJNUTO-LLVKDONJSA-N 232.327 1.863 0 50 BDAA CN(C)C(=O)NCCc1ccc(F)cc1 4825939 ZSZPCDYKULKUCN-UHFFFAOYSA-N 210.252 1.639 0 50 BDAA CCCNc1nc(C)c(C(=O)O)s1 8024668 AALKEOPFWFCWTN-UHFFFAOYSA-N 200.263 1.972 0 50 BDAA COC(=O)c1ccc(=O)n(-c2ccccc2)c1 22062790 RJBSPLUQQNNULO-UHFFFAOYSA-N 229.235 1.624 0 50 BDAA in-vitro Cc1ccc(N2CCCN(CC(=O)O)CC2)cc1 116366445 PFLOURVQOBPNCV-UHFFFAOYSA-N 248.326 1.592 0 50 BDAA COC(=O)c1cc(OC)c2nc(N)sc2c1 114300053 SYZNSAWWLCRFFT-UHFFFAOYSA-N 238.268 1.674 0 50 BDAA Cn1cnc(CNCc2ccc(Cl)nc2)c1 309484607 FUTGAIUGECJPNS-UHFFFAOYSA-N 236.706 1.758 0 50 BDAA O=C(Nc1ccc(F)cc1)C1=NCCCN1 170621784 XNHAUPCQQGLBRT-UHFFFAOYSA-N 221.235 1.156 0 50 BDAA CC(=O)c1c[nH]c(C(=O)NC[C@@H]2CCCO2)c1 1403998 KNPXIMPGZBNZMJ-JTQLQIEISA-N 236.271 1.126 0 50 BDAA OCc1ccc(-c2n[nH]c([C@@H]3CCOC3)n2)o1 219641093 FKTQEHUWZFFEEL-SSDOTTSWSA-N 235.243 1.061 0 50 BDAA NC(=O)c1c(C(F)(F)F)ccnc1Cl 2525735 MHZFYGMDUWFDLU-UHFFFAOYSA-N 224.569 1.853 0 50 BDAA CCn1cc(Cl)c(C(=O)Nc2ccon2)n1 2767533 RECDETCXTFTVJL-UHFFFAOYSA-N 240.650 1.797 0 50 BDAA CC(C)[C@H]1CN(C)CCN1C[C@@H]1CCCO1 32578166 QLQIHNRFTACRLZ-QWHCGFSZSA-N 226.364 1.437 0 50 BDAA COC(=O)c1cc(CN)ccc1C(F)(F)F 148278576 GTNWNSYDWUJBQM-UHFFFAOYSA-N 233.189 1.951 0 50 BDAA C[C@@H](CCn1ccnc1-c1nccn1C)N(C)C 77287692 WOCYNVUXJQUSOM-NSHDSACASA-N 247.346 1.624 0 50 BDAA CNc1ccc(NC(=O)[C@H]2CCOC2)cn1 262317691 ZWJXPISWIYKCBN-QMMMGPOBSA-N 221.260 1.098 0 50 BDAA CN1CC[C@@H](N2CCC[C@H](C3CC3)C2)C1=O 335991973 JTLVXLQDXJXCPY-NWDGAFQWSA-N 222.332 1.339 0 50 BDAA O=C(Cc1ccccc1)CN1CCCC1 37332174 MCBOIRVFUMGIIA-UHFFFAOYSA-N 203.285 1.894 0 50 BDAA Cc1nn(C)c(C)c1[C@@H](C)NC1CCOCC1 45169957 QUHMSWNASMRSTH-SECBINFHSA-N 237.347 1.867 0 50 BDAA O=C(N[C@H]1CC(=O)N2CCCC[C@H]12)c1ccco1 334595441 JTAFAPCFNPAQEB-VHSXEESVSA-N 248.282 1.163 0 50 BDAA C[C@@H]1N=C(O)N[C@@H]1CCCCCC(=O)O 94437777 AUTOLBMXDDTRRT-JGVFFNPUSA-N 214.265 1.296 0 50 BDAA endogenous,in-man CO[C@@H](C)CN1CCCN(C2CCCC2)CC1 182184201 FRBPLNTXUCRMDL-ZDUSSCGKSA-N 240.391 1.972 0 50 BDAA N[C@@H](C1CCCCCC1)C1(O)CCNCC1 958527960 JSQBPAKASANOFZ-LBPRGKRZSA-N 226.364 1.399 0 50 BDAA CC(C)N(C)C[C@H](C)NCCc1cn[nH]c1 952974771 OXVHLZAAOOYZPM-NSHDSACASA-N 224.352 1.271 0 50 BDAA CC(C)(CO)C(=O)OCc1ccccc1 74938089 PLZZXRKTRWITII-UHFFFAOYSA-N 208.257 1.748 0 50 BDAA in-vitro N[C@@H]1CC(=O)N(Cc2ccccc2Cl)C1 75939183 UHISTAFNTIFXHV-SECBINFHSA-N 224.691 1.400 0 50 BDAA in-vitro CC(C)(C(=O)N[C@H]1CCC[C@@H]1O)C(F)F 634414209 OOTHYUGOJHIDBM-BQBZGAKWSA-N 221.247 1.307 0 50 BDAA Cc1ccc(N2CCN3CCCC[C@H]3C2)nn1 585098271 OJJSLKCRWIZUKK-LBPRGKRZSA-N 232.331 1.460 0 50 BDAA CCC/C=C/[C@H](O)C(=O)N[C@H](CCO)C(C)C 585129706 SEUBXTSGYONOHD-JIVBQCDMSA-N 243.347 1.227 0 50 BDAA Cc1ccc(O[C@H]2CCNC2=O)cc1F 193589736 MQFNCHLBODNSEI-JTQLQIEISA-N 209.220 1.401 0 50 BDAA Cc1ccc(CCC(=O)N2CC[C@H](N)C2)c(C)c1 195543868 QQUACUMHYMBRPP-AWEZNQCLSA-N 246.354 1.796 0 50 BDAA CN(C)c1ncc2c(n1)[C@]1(CCCNC1)CC2 1800411797 OLPHOCBJCWPZDQ-CYBMUJFWSA-N 232.331 1.110 0 50 BDAA COc1ccc(-n2cccc2C=O)cn1 1527325 NFVLNJMGADLQRJ-UHFFFAOYSA-N 202.213 1.693 0 50 BDAA in-vitro O=C1Nc2c(Br)cccc2C1=O 3037953 OCVKSIWBTJCXPV-UHFFFAOYSA-N 226.029 1.584 0 50 BDAA in-vitro Cc1cccnc1CCNC(=O)[C@@H]1CCOC1 622646182 SLDMQVYHXLDWFN-LLVKDONJSA-N 234.299 1.085 0 50 BDAA COc1ccc2nc(C)cc(NN)c2c1 4688119 UQSUGGNYWOKFIA-UHFFFAOYSA-N 203.245 1.837 0 50 BDAA in-vitro C=CC(=O)N1CCN(C)c2ccccc2C1 848979174 NYEZHABMNHTWPA-UHFFFAOYSA-N 216.284 1.651 0 50 BDAA C=CC(=O)N1CCc2c(nc(C(C)C)n2C)C1 848979043 JLPZXSQUEUYWOR-UHFFFAOYSA-N 233.315 1.614 0 50 BDAA Cc1cncc(C(=O)N2CC(c3ncc[nH]3)C2)c1 1875396594 OCRDEZXPAQXYBH-UHFFFAOYSA-N 242.282 1.353 0 50 BDAA CCOC(=O)c1c[nH]c2ccsc2c1=O 22006327 WVXUVVDDUHEOBM-UHFFFAOYSA-N 223.253 1.766 0 50 BDAA in-vitro COc1cccc(N2CC[C@H](CNC(C)=O)C2)c1 263732605 CNNOYNRKDQAKQF-GFCCVEGCSA-N 248.326 1.658 0 50 BDAA O=C(O)CNc1nnc(C(F)(F)F)s1 168075864 CWILFRDPCAAIJT-UHFFFAOYSA-N 227.167 1.053 0 50 BDAA CCOC(=O)COc1ccccc1C(C)=O 150872 GKGZNLVUZCFMEG-UHFFFAOYSA-N 222.240 1.831 0 50 BDAA in-vitro NC(=O)c1nc(Cl)nc(Cl)c1F 306146035 AOSMAWWYJCZHGG-UHFFFAOYSA-N 209.995 1.021 0 50 BDAA in-vitro O=C(O)CC(O)(C(F)(F)F)C(F)(F)F 2039468 NOHJBOWARMTILE-UHFFFAOYSA-N 226.072 1.317 0 50 BDAA in-vitro CCCC(=O)Nc1ccccc1C(=O)NC 8722965 UQLJZWYDGJWTDA-UHFFFAOYSA-N 220.272 1.785 0 50 BDAA CC[C@@H](C)[C@@H](C)NCc1ccc(-c2nn[nH]n2)o1 820863901 WAVMAALVJKTPKA-RKDXNWHRSA-N 249.318 1.984 0 50 BDAA CC(=O)Nc1ccc(CN[C@H]2COC[C@H]2C)cn1 926317969 WXMKHWVYMYUMLF-SKDRFNHKSA-N 249.314 1.165 0 50 BDAA C[C@H](NC[C@@H]1CC[C@H]2C[C@@H]2C1)c1ncn(C)n1 403675747 OWKXLACRPWLTKI-USZNOCQGSA-N 234.347 1.902 0 50 BDAA Cc1coc(C(=O)N[C@@]23CCC[C@H]2NCC3)c1 718534531 RFAJGEHHPFALLK-DGCLKSJQSA-N 234.299 1.602 0 50 BDAA CC(C)COC(=O)n1n[n+]([O-])c2ccccc21 95149 IZMPSQXIDZBHNX-UHFFFAOYSA-N 235.243 1.310 0 50 BDAA COc1nc(OC)nc(Oc2ccccc2)n1 295671 HVCBQSGONOBZOZ-UHFFFAOYSA-N 233.227 1.681 0 50 BDAA Cc1nnc2sc(-c3ccc(N)cc3)nn12 558847 GSZZPZBMJBFRPF-UHFFFAOYSA-N 231.284 1.743 0 50 BDAA O=C(Nc1nc(O)ncc1F)c1ccccc1 1606759 KCUPNJVFRBGYFW-UHFFFAOYSA-N 233.202 1.574 0 50 BDAA CC[C@@]1(c2ccccc2)CNC(=S)N1 2019776 RUJRFVXLDUKDFV-NSHDSACASA-N 206.314 1.770 0 50 BDAA COc1c(C)cc(CO)c2c1C(=O)O[C@@H]2OC 2519640 GAPMTIQSFBGAFF-LBPRGKRZSA-N 238.239 1.311 0 50 BDAA CCCOc1ccc(C(=O)NC)cc1OC 3612841 COOHDWFIHMIHOG-UHFFFAOYSA-N 223.272 1.844 0 50 BDAA O=S1(=O)CC=C(CNCc2ccccc2)C1 3683867 AGTPGCIXTOYYBM-UHFFFAOYSA-N 237.324 1.131 0 50 BDAA CCc1nnc2sc(-c3ccccc3N)nn12 4414575 XMWXVAHGFYPRRS-UHFFFAOYSA-N 245.311 1.997 0 50 BDAA N=c1sccn1CC(=O)c1ccccc1 6863985 AXDMRELWHVGUEY-UHFFFAOYSA-N 218.281 1.912 0 50 BDAA CC(C)(C)OC[C@H](O)CN1CCCCC1 7636310 HRXRETBQSYBCRR-LLVKDONJSA-N 215.337 1.648 0 50 BDAA CC(C)N1CCC2(CC1)NCCc1nc[nH]c12 8733382 SQIJZWSMTZEZOQ-UHFFFAOYSA-N 234.347 1.255 0 50 BDAA biogenic COC(=O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1CC(C)=O 104310516 YNSKQOYAGDSGNE-MMWGEVLESA-N 208.257 1.577 0 50 BDAA Cc1cc(CN2CCOCC2)c(O)c(C)n1 22171187 ZIWYVOIQXSILKS-UHFFFAOYSA-N 222.288 1.236 0 50 BDAA O=C(OCc1ccccc1)[C@H]1C[C@]1(F)C(=O)O 110916170 BMOCFAXVYKDLGW-BXKDBHETSA-N 238.214 1.543 0 50 BDAA O=C(O)[C@H]1C(=O)NC[C@@H]1c1ccc(Cl)cc1 22782121 UNTIWFGDNPKRDT-RKDXNWHRSA-N 239.658 1.254 0 50 BDAA CCCCS(=O)(=O)N(C)Cc1cc(C)on1 64944273 VGCXVZIPYOXFJT-UHFFFAOYSA-N 246.332 1.545 0 50 BDAA CNC(=O)c1ccc(OC)c(-c2cc[nH]n2)c1 67587455 QFAPZAPMWFPQEB-UHFFFAOYSA-N 231.255 1.445 0 50 BDAA COC(=O)c1csc(C(OC)OC)n1 71257131 XLOVIYHHLAAFFF-UHFFFAOYSA-N 217.246 1.221 0 50 BDAA CC[C@H]1CCCN1C(=O)CCc1ncccn1 360154765 IWNUOEBPICKKHA-NSHDSACASA-N 233.315 1.810 0 50 BDAA Cc1[nH]ncc1-c1nccnc1N1CCCC1 216441241 MIUXDUXLSIHXHZ-UHFFFAOYSA-N 229.287 1.775 0 50 BDAA Cn1ncc(NCC(F)F)c(Cl)c1=O 128638707 JZRMPWKTKTXLBG-UHFFFAOYSA-N 223.610 1.111 0 50 BDAA CCOC(=O)CC1(c2ccc(N)cc2)COC1 218100246 RCMDDYCFDSCRKH-UHFFFAOYSA-N 235.283 1.490 0 50 BDAA C[C@H]1CCCN(C(=O)COC(F)F)CC1 334307649 DVCIDUAAHMJTQS-QMMMGPOBSA-N 221.247 1.874 0 50 BDAA CCNc1nc(NCCO)nc2ccccc12 41147662 SECUUUBSQXEVDI-UHFFFAOYSA-N 232.287 1.466 0 50 BDAA CC(C)(C(=O)N1[C@H]2COC[C@H]1C2)C(F)F 335558825 JWUONFNVURXSKQ-RNFRBKRXSA-N 219.231 1.277 0 50 BDAA O=C(O)c1cncc([C@@H]2CCCCN2)c1 75869143 CBOSCXMEEMUVLE-JTQLQIEISA-N 206.245 1.594 0 50 BDAA Cc1cscc1-c1cc2nncn2c(N)n1 426359408 CVXMSPNFIYAMNO-UHFFFAOYSA-N 231.284 1.743 0 50 BDAA CC(C)(C)OC(=O)c1cnn2c1NCCC2 334163830 LENIRXFFVZJJOC-UHFFFAOYSA-N 223.276 1.654 0 50 BDAA CCN(CC)C(=O)NCN1C[C@@H](C)O[C@H](C)C1 96026530 JWZDHOVGNVNEGW-GHMZBOCLSA-N 243.351 1.105 0 50 BDAA CN(C)C[C@@H]1C(=O)[C@H]2C[C@H]1[C@@H]1CCC[C@H]21 245311317 NGVULNLBXHSZGF-DGORSVRFSA-N 207.317 1.799 0 50 BDAA CCCCNC(=O)NC[C@@](C)(N)CC 725254861 HKAOGQDPZGSQDM-JTQLQIEISA-N 201.314 1.213 0 50 BDAA CC(C)CCCS(=O)(=O)Cc1cnsn1 585136602 MOIZARXELMLCON-UHFFFAOYSA-N 248.373 1.889 0 50 BDAA COC(=O)c1cc([S@](=O)O)ccc1Cl 675060643 FVWLYVRQOYGMMY-UHFFFAOYSA-N 234.660 1.707 0 50 BDAA O=C1CNC(=O)c2cccc(Cl)c2N1 91691669 PUDRJONOIGUBCU-UHFFFAOYSA-N 210.620 1.022 0 50 BDAA in-vitro C/C(=C\C(=O)N1CC[C@@H](N)C1)c1cccc(F)c1 269178748 ZQVPCTKVPUTDQL-UTSBKAFOSA-N 248.301 1.789 0 50 BDAA CC(C)(C(=O)O)C(=O)N[C@H]1CC=CCC1 215157177 AGMHFZOLNOBPPJ-QMMMGPOBSA-N 211.261 1.322 0 50 BDAA C[C@@H]1CN(Cc2ccc(F)cn2)C[C@H]1CO 276756566 IRCKDOYWJPFMFN-ZJUUUORDSA-N 224.279 1.281 0 50 BDAA O=C(O)/C=C/c1ccc2c(c1)COCC2 1772716114 QLZPDSBDODNMSS-DUXPYHPUSA-N 204.225 1.857 0 50 BDAA CCN1CC(=O)N[C@@H]1c1ccccc1OC 189871297 MLGGXERZMOZVQW-LBPRGKRZSA-N 220.272 1.146 0 50 BDAA CC(=O)c1ccc(N2C(=O)NC3(CC3)C2=O)cc1 192414596 WWMLILNNPCVPIL-UHFFFAOYSA-N 244.250 1.478 0 50 BDAA Cc1ccnc(NC(=O)[C@@H]2CCCO[C@H]2C)n1 194683846 LTAPWKDEECTTCB-VHSXEESVSA-N 235.287 1.539 0 50 BDAA CN(C)C1CCC(NC(=O)C(F)(F)F)CC1 715524554 CHXPPKMSLKTASM-UHFFFAOYSA-N 238.253 1.538 0 50 BDAA CCN(C(=O)Cc1cccs1)[C@H](C)C(=O)O 663123517 GQPWLTXLGFOSHR-MRVPVSSYSA-N 241.312 1.612 0 50 BDAA COCCNC(=O)c1cc(C)ccc1C 2846655 MWXGXYOLPCFWRY-UHFFFAOYSA-N 207.273 1.680 0 50 BDAA Cc1nc(-c2ccc(CCO)cc2)no1 142472297 SVZDUOCHBZLUNA-UHFFFAOYSA-N 204.229 1.580 0 50 BDAA C=CC(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 1923417510 YEGPPKOCJRTTDV-VIFPVBQESA-N 240.303 1.298 0 50 BDAA C[C@]12C[C@@H]1CN(C(=O)c1cn3ccsc3n1)C2 1772805796 SHPKSVUQTMDFJG-PRHODGIISA-N 247.323 1.878 0 50 BDAA CC(C)NC(=O)c1ccc(N2CCOCC2)cc1 12382594 BBADFFFTPTUOCQ-UHFFFAOYSA-N 248.326 1.661 0 50 BDAA CCN1C2=NCCN2C(=O)c2ccccc21 19877963 KCGUQYXTRFJGEH-UHFFFAOYSA-N 215.256 1.338 0 50 BDAA Cc1cnc(CN[C@H]2CCNC23CCC3)nc1 903769502 HXBPTHREDINFRQ-NSHDSACASA-N 232.331 1.159 0 50 BDAA c1cc(-c2ccc(N3CCOCC3)cc2)cnn1 1240765511 MYMHPCHVBBDQJQ-UHFFFAOYSA-N 241.294 1.980 0 50 BDAA Cc1cc(O)ncc1CN=c1[nH][nH]c(C)c1C 1875284442 ZPQVXRKGDMYQCE-UHFFFAOYSA-N 232.287 1.470 0 50 BDAA CCC1(CNC(=O)Cc2cn[nH]c2)CCC1 1775985390 KUPQKLLHONCANZ-UHFFFAOYSA-N 221.304 1.649 0 50 BDAA N[C@H]1CC[C@@H](C(=O)N2CCC(F)(F)CC2)C1 405130751 FSZFQOGCGFEENR-BDAKNGLRSA-N 232.274 1.372 0 50 BDAA CCCC(=O)N1CC[C@H](O)CC12CCC2 622114211 MDMVURVZAFEZKI-JTQLQIEISA-N 211.305 1.693 0 50 BDAA CC(=O)Nc1ccc2oc(=O)ccc2c1 177944 UCNNBCBFCASUHR-UHFFFAOYSA-N 203.197 1.751 0 50 BDAA NC12C[C@H]3C[C@@H](C1)CC(CC(=O)O)(C3)C2 235443 YNPWECOFXFMAHU-LRSDLPTKSA-N 209.289 1.759 0 50 BDAA O[C@@H](c1ccccn1)[C@@H](O)c1ccccn1 507674 HVIBJFDEUPZPPC-RYUDHWBXSA-N 216.240 1.244 0 50 BDAA CCCNC(=O)C(=O)Nc1cccc(F)c1 2993607 WIHJBDZJUZXJJJ-UHFFFAOYSA-N 224.235 1.290 0 50 BDAA COC(=O)N(C)C[C@@H]1Cc2ccccc2O1 3680870 MGVISWZGOOHSBR-JTQLQIEISA-N 221.256 1.688 0 50 BDAA C[C@@H]1CSCCN1C[C@@H](O)C(F)(F)F 226397206 GXDZTNORPWJCKB-RNFRBKRXSA-N 229.267 1.347 0 50 BDAA Cc1cc2c(N3CCC(N)CC3)ncnc2s1 110779142 IGCBGRAHXKNTBN-UHFFFAOYSA-N 248.355 1.927 0 50 BDAA O=C(O)c1ccnc(-c2ccccn2)c1 20357742 FRYSEKUUHUUJPX-UHFFFAOYSA-N 200.197 1.842 0 50 BDAA C[C@]1(O)NC(=O)O[C@]1(C)CCc1ccccc1 1421476 SSVGCPJHIGGIFS-CHWSQXEVSA-N 235.283 1.826 0 50 BDAA CCc1cc(C(=O)NCCN(C)C)cs1 4271646 JPXGZIIJPQMVDS-UHFFFAOYSA-N 226.345 1.602 0 50 BDAA Cc1nc(C(=O)N2CCOCC23CC3)c(C)o1 329199901 VZQRANXOBWYFGL-UHFFFAOYSA-N 236.271 1.296 0 50 BDAA Cc1ncccc1CN1CCO[C@H](C)[C@H]1C(=N)O 330536789 JYRPLXCUCGFYHV-PWSUYJOCSA-N 249.314 1.515 0 50 BDAA Cc1cc(C(=O)NCC(=O)O)ccc1Cl 125294531 BDZJGSBLRCAFNP-UHFFFAOYSA-N 227.647 1.463 0 50 BDAA Cn1nncc1CNc1cccc(F)c1 155583975 GBGNYXWHIPHSGO-UHFFFAOYSA-N 206.224 1.566 0 50 BDAA C[C@@H]1CN(c2nccc3occc23)C[C@@H]1C(=O)O 235399094 HHUWBXZRGJCGQO-SCZZXKLOSA-N 246.266 1.985 0 50 BDAA C[C@H]1OCC[C@H]1C(=O)N1CCC(CF)CC1 334531571 KGUITSWGECNAOU-MWLCHTKSSA-N 229.295 1.620 0 50 BDAA C[C@@H](NC(=O)c1cnns1)C(C)(F)F 334687296 UVRPELUNXWWBNX-SCSAIBSYSA-N 221.232 1.312 0 50 BDAA O=C(OCc1ccccc1)N1CC[C@H]1CO 136715027 SPFQXCNTSZHKDM-NSHDSACASA-N 221.256 1.390 0 50 BDAA COC(=O)c1cc2nc(Cl)ccn2n1 238395091 GZELJABQLTVHPY-UHFFFAOYSA-N 211.608 1.169 0 50 BDAA Cc1ccc2c(c1)CN(CC(=O)O)C[C@H](C)O2 299800580 HNCGXMMQJARGAE-JTQLQIEISA-N 235.283 1.663 0 50 BDAA CCCC[C@H](NC(=O)CCO)c1cccnc1 670445139 CFQIDHBSPOOMCX-LBPRGKRZSA-N 236.315 1.812 0 50 BDAA CC1(C(=O)c2nc(C(=O)O)cs2)CC1 757125769 TXFOTUPKFMXXOH-UHFFFAOYSA-N 211.242 1.824 0 50 BDAA Cn1ccc(=O)c(F)c1Br 66322927 FMSCDNIXOALVPD-UHFFFAOYSA-N 206.014 1.287 0 50 BDAA in-vitro CCOC1(C)CN(C(=O)c2cccc(OC)c2)C1 408519964 ZVUHZYWUNUDPHD-UHFFFAOYSA-N 249.310 1.946 0 50 BDAA COc1cccc(CNC[C@H]2CCCN2C)c1 221160970 DXHZYCMQNLVEHM-CYBMUJFWSA-N 234.343 1.879 0 50 BDAA CC[C@H]1OCCC[C@@H]1C(=O)Nc1cc(C)n[nH]1 277094641 BUEOSDDBZRCZFF-VHSXEESVSA-N 237.303 1.862 0 50 BDAA CNS(=O)(=O)N(C)[C@H](C)c1ccc(F)cc1 279150111 AHPHHKDKRUKDMC-MRVPVSSYSA-N 246.307 1.283 0 50 BDAA C[C@@H]1CCN1CC(=O)NCc1cccs1 585085904 SGLYNSKYLRQWBU-SECBINFHSA-N 224.329 1.459 0 50 BDAA Cc1cccc(NC(=O)[C@H]2C[C@H](F)CN2)c1 188189110 HYSPUUVWZJONPZ-GXSJLCMTSA-N 222.263 1.634 0 50 BDAA C[C@@H](CN1CCC(C(N)=O)CC1)c1ccccc1 277466 AIORSIFJHYMLFY-LBPRGKRZSA-N 246.354 1.987 0 50 BDAA CCS(=O)(=O)NC1CCCCCC1 375658 YLBYMHCGGQDWRQ-UHFFFAOYSA-N 205.323 1.649 0 50 BDAA O=C(O)CCc1nc(-c2ccccn2)no1 2143030 SMLZSTCHCICYHA-UHFFFAOYSA-N 219.200 1.149 0 50 BDAA in-vitro COC(=O)c1cc(O)c(Cl)cc1[N+](=O)[O-] 149715954 GTEUEIXVJRNYIO-UHFFFAOYSA-N 231.591 1.740 0 50 BDAA in-vitro CN1CC[C@@H]2CN(c3ccncc3F)C[C@@H]2C1=O 1772815968 BGGUAYYCQOJWQB-ZJUUUORDSA-N 249.289 1.135 0 50 BDAA CC(=O)N(CC(=O)O)c1ccccc1C 5884740 CRVYNIMNRWXKMN-UHFFFAOYSA-N 207.229 1.433 0 50 BDAA O=C(O)Cc1cnnn1-c1ccccc1F 11888223 RIVSOCYMSJUGGY-UHFFFAOYSA-N 221.191 1.034 0 50 BDAA Fc1ccc(F)c([C@H]2NCCc3nc[nH]c32)c1 12243820 NLZDRDPEIWAXFJ-LLVKDONJSA-N 235.237 1.923 0 50 BDAA C[C@@H]1C[C@@H]1C(=O)NCCCn1ccnc1 12384704 DCFMCGAOVXBGHW-ZJUUUORDSA-N 207.277 1.045 0 50 BDAA N[C@H]1CCCN(C(=O)c2cccs2)C1 19093081 RVHUZQWAQLXOEQ-QMMMGPOBSA-N 210.302 1.311 0 50 BDAA CCCCn1c(=N)n(CCO)c2ccccc21 19720434 VPFNMWMZZWRKIL-UHFFFAOYSA-N 233.315 1.715 0 50 BDAA CCc1ccc(C(=O)N2CCNCC2)cc1 5001286 FPYQUYNXGBEELR-UHFFFAOYSA-N 218.300 1.294 0 50 BDAA in-vitro CCC1(C(=O)O)CN(C(=O)OC(C)(C)C)C1 39102886 JKONCKLGHQSUMN-UHFFFAOYSA-N 229.276 1.718 0 50 BDAA in-vitro CCn1ccnc(N[C@H]2CCCOCC2)c1=O 182993634 DNBGGSHTHGSWFM-JTQLQIEISA-N 237.303 1.244 0 50 BDAA Cc1n[nH]cc1CNc1cncc(F)c1 300869958 JVCNLQZNCIGNNJ-UHFFFAOYSA-N 206.224 1.864 0 50 BDAA Cc1nc([C@@H](C)NC(=O)c2ccncc2F)n[nH]1 343363745 WSNMQYYPCXIJKB-ZCFIWIBFSA-N 249.249 1.138 0 50 BDAA c1cnc(-c2csc(-c3cn[nH]c3)n2)cn1 2325824499 DLDBSFMPAAVURB-UHFFFAOYSA-N 229.268 1.990 0 50 BDAA CCn1cc(Cn2ncc3ncccc32)cn1 2325756829 XNCMFUPDJHCXOG-UHFFFAOYSA-N 227.271 1.696 0 50 BDAA O=C(O)C[C@@H]1CCN(C(=O)C2CC2)C2(CC2)C1 2325780636 DKJNQXSZIOVULV-VIFPVBQESA-N 237.299 1.642 0 50 BDAA Cc1nc2c(=O)oc3ccccc3c2[nH]1 258882 SMPDKNJAAIMIMT-UHFFFAOYSA-N 200.197 1.978 0 50 BDAA Cc1n(Cc2cccc(F)c2)cc[n+]1C 281346 VYVKHEYVWCECMB-UHFFFAOYSA-N 205.256 1.808 0 50 BDAA CC(C)(C)C(=O)NC(=S)N1CCCC1 308667 ODEBZPPVEDECDB-UHFFFAOYSA-N 214.334 1.529 0 50 BDAA CC(C)(CO)NC(=O)c1ccccc1F 462863 YUJKYXNYKXVOTO-UHFFFAOYSA-N 211.236 1.326 0 50 BDAA CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)O 1702633 YUBBGLSAFZJOMD-JTQLQIEISA-N 237.255 1.428 0 50 BDAA CC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)O 3866353 HNQZRZNWHKVZEX-JTQLQIEISA-N 239.246 1.665 0 50 BDAA O=C1CO[C@H](c2ccc(Cl)cc2)CN1 3883318 BCNWIRMTWXDCOC-VIFPVBQESA-N 211.648 1.528 0 50 BDAA Cc1ccnc(N(C)C[C@H]2CCCN2C)n1 420643392 XKABRAZFPWYCMA-LLVKDONJSA-N 220.320 1.315 0 50 BDAA COc1cc(OC)c(NC(=O)[C@H](C)N)cc1F 119029690 VCRWWGAHLNIOSE-LURJTMIESA-N 242.250 1.129 0 50 BDAA CNC(=O)CSc1ccc(OC)cc1 21116933 MAUDULFVQQKYCH-UHFFFAOYSA-N 211.286 1.533 0 50 BDAA Cc1ccc(NC(=O)CN2CCOCC2)c(C)c1 20389254 CWQMKKNBDINQER-UHFFFAOYSA-N 248.326 1.574 0 50 BDAA COC(=O)[C@@H]1CCc2nnc(C3CC3)n2CC1 601043720 HRKKXZNTHNMYOS-SECBINFHSA-N 235.287 1.281 0 50 BDAA N[C@H]1C[C@@H](C(=O)NC[C@H]2C[C@@H]2c2ccccc2)C1 648193558 DZGTWICXKQUVGR-YIYPIFLZSA-N 244.338 1.644 0 50 BDAA CCOCCCC(=O)N1CCOC(C)(C)C1 122727058 NFWWECIIRALCSA-UHFFFAOYSA-N 229.320 1.441 0 50 BDAA CC(=O)[C@](C)(O)CN1CCC=C(c2ccco2)C1 331314370 IMHKVWCABDCCKY-CQSZACIVSA-N 249.310 1.709 0 50 BDAA O=C1Cc2cc(Br)c(Cl)nc2N1 44712746 AGKAFYYNUFCZDO-UHFFFAOYSA-N 247.479 1.992 0 50 BDAA OCc1cc2cc(Br)cnc2[nH]1 238680869 CHRUTNSSGTXOMI-UHFFFAOYSA-N 227.061 1.818 0 50 BDAA CC(C)(C)OC(=O)N[C@@H]1CC[C@@](C)(O)C1 149649281 UYJVGPICOQDHIC-LDYMZIIASA-N 215.293 1.815 0 50 BDAA Cc1[nH]ccc1C(=O)N1C[C@H](C2CC2)[C@@H](N)C1 92061905 OEDMEMFAUSHJES-NEPJUHHUSA-N 233.315 1.132 0 50 BDAA O=Cc1c(O)cccc1I 95709541 OMXBWJYYNNGFIV-UHFFFAOYSA-N 248.019 1.809 0 50 BDAA C[C@H]1CCN1C(=O)c1nnc(O)c2ccccc12 619650812 URSGUIDGSLZWPX-QMMMGPOBSA-N 243.266 1.570 0 50 BDAA CC[C@H](NC(=O)c1cccnc1C)[C@H]1C[C@@H](O)C1 243901273 BARSCAITHYURLA-LOWVWBTDSA-N 248.326 1.669 0 50 BDAA CCO[C@@H](C)C(=O)NCCn1cccc1 266730501 JNAKWMPDGSSJOH-JTQLQIEISA-N 210.277 1.029 0 50 BDAA COc1ccc(C(F)(F)F)nc1CC(=O)O 263624985 VTXLLKMHGZCYKB-UHFFFAOYSA-N 235.161 1.736 0 50 BDAA Nc1nnc(CN[C@@H]2CCCSC2)s1 534588298 OPEXTOPQNBLISC-ZCFIWIBFSA-N 230.362 1.106 0 50 BDAA CC(C)(C)c1noc(-c2ccc(=O)[nH]n2)n1 263619133 XDBUFBWPELVYSR-UHFFFAOYSA-N 220.232 1.117 0 50 BDAA Cc1n[nH]cc1CN(C)C(=O)c1cc[nH]c1C 636067869 ZADGTKNCMKAHAY-UHFFFAOYSA-N 232.287 1.627 0 50 BDAA COCC(=O)N1Cc2cc(C)ccc2O[C@@H](C)C1 299778920 IQSZWJPNPFAJJV-NSHDSACASA-N 249.310 1.751 0 50 BDAA Nc1ccc(Sc2ccc(N)cn2)nc1 44075801 WGESOZFMSBVCGU-UHFFFAOYSA-N 218.285 1.792 0 50 BDAA in-vitro CCOC(=O)c1ccc(C[S@](=O)O)cc1 675062246 NERXIXPWFUXBHK-UHFFFAOYSA-N 228.269 1.585 0 50 BDAA CC(C)(C)OC(=O)N1CC2(CC(CN)C2)C1 95743138 XLVAGFMRBBLZLW-UHFFFAOYSA-N 226.320 1.592 0 50 BDAA in-vitro Cc1conc1CNc1nnc(C)c(C)n1 708273178 ALZBTGWJMOHEKS-UHFFFAOYSA-N 219.248 1.397 0 50 BDAA CCOC1=N[C@@H](C(C)C)C(OCC)=NC1 38283997 HRAZLOIRFUQOPL-JTQLQIEISA-N 212.293 1.895 0 50 BDAA in-vitro O=C(c1cncnc1)N1CCCC[C@]12CCOC2 1339308810 LUIUEADRCNTGHA-CYBMUJFWSA-N 247.298 1.262 0 50 BDAA O=C(NCc1ccco1)c1cccc(O)c1 19837108 OVVFYQKUXWJUTG-UHFFFAOYSA-N 217.224 1.915 0 50 BDAA O=C(N[C@H]1CCCCCC[C@@H]1O)c1ccncc1 1857678667 JVTXHNHCVMGNRG-STQMWFEESA-N 248.326 1.895 0 50 BDAA O=C(O)CCCn1c(=O)oc2ccccc21 374838 SRSAVCBMZKGUNE-UHFFFAOYSA-N 221.212 1.459 0 50 BDAA biogenic,in-vitro COc1ccc([C@@H]2C[C@H](C)N(C(=O)CN)C2)cc1 237229045 CAWLSRYSNYYPGW-CMPLNLGQSA-N 248.326 1.358 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2C[C@H]1CCN2 238140155 CDVPWYPEOYZEIG-RKDXNWHRSA-N 212.293 1.358 0 50 BDAA CCOC(=O)CNc1ccc(OC)cc1 5796141 TZJRPKDPYLAMJZ-UHFFFAOYSA-N 209.245 1.670 0 50 BDAA C[C@@H](NC(=O)c1ccc(=O)[nH]c1)c1ccccc1 12997009 CCJYNWQKNHZILN-SNVBAGLBSA-N 242.278 1.866 0 50 BDAA CCCc1cc(-c2nc(COC)no2)[nH]n1 19771115 PYCVIRRCXBTSQU-UHFFFAOYSA-N 222.248 1.559 0 50 BDAA COc1cccc(N2CCC(=O)CC2)c1 2559659 FULBKNNHKLHNFY-UHFFFAOYSA-N 205.257 1.865 0 50 BDAA in-vitro Fc1cnc(N2CCCc3n[nH]cc3C2)cn1 952893141 HRAULHRMURNNQB-UHFFFAOYSA-N 233.250 1.292 0 50 BDAA C=CC(=O)N1CCC(c2nnc(C)o2)CC1 1875365253 RPYAPSWBMRJFDT-UHFFFAOYSA-N 221.260 1.270 0 50 BDAA C[C@H]1C[C@@H]1c1nc(-c2cccnc2O)no1 888093050 XSFZFAQWSGOXTN-XPUUQOCRSA-N 217.228 1.961 0 50 BDAA Cc1csc(CN[C@H]2CN3CCC2CC3)n1 38090901 ZKSZARCHPLNTJO-NSHDSACASA-N 237.372 1.635 0 50 BDAA CC(C)n1cnnc1CN(C)C[C@H]1CCOC1 65461796 TYRVZSZYAFUHJY-LLVKDONJSA-N 238.335 1.327 0 50 BDAA N=c1cc[nH]c(-c2ccc(-n3cccn3)cc2)n1 426492945 PTVWVYCCTVDTCZ-UHFFFAOYSA-N 237.266 1.742 0 50 BDAA CCS(=O)(=O)N[C@H](C)c1cccc(C)n1 534650098 AMDOQPKXBPKBQN-SECBINFHSA-N 228.317 1.390 0 50 BDAA OC1([C@@H]2CCCCN2C[C@@H]2CCCCO2)CC1 335157479 NULDEVOHDJCRAV-STQMWFEESA-N 239.359 1.935 0 50 BDAA C[C@@H]1[C@@H](O)CCCN1Cc1ccncc1F 336218274 TTXBNQREWZQEKK-SKDRFNHKSA-N 224.279 1.566 0 50 BDAA Cc1nc([C@H](C)NC(=O)c2ccncc2F)n[nH]1 343363742 WSNMQYYPCXIJKB-LURJTMIESA-N 249.249 1.138 0 50 BDAA CC(=O)OC[C@H]1CCC2(CCNCC2)C1 396165453 VOKRTMGCPJNIGN-NSHDSACASA-N 211.305 1.719 0 50 BDAA COC/C=C/c1cc2[nH]c(=N)[nH]c2cc1C 2325802097 HIVSILHERJGJHD-ONEGZZNKSA-N 217.272 1.943 0 50 BDAA Cn1nc(C(=O)Nc2cccnc2)cc1Cl 159704 QISGLKUVERLCQA-UHFFFAOYSA-N 236.662 1.721 0 50 BDAA O=C1C[C@@](O)(C(F)F)Oc2ccccc21 244016 MTHGKJSWNOMJTJ-JTQLQIEISA-N 214.167 1.606 0 50 BDAA COC(=O)c1cc(=O)c2ccc(OC)cc2o1 175203 CWTIPLWFXBVCSU-UHFFFAOYSA-N 234.207 1.588 0 50 BDAA biogenic CCO[P@@](=O)(CC(=O)O)c1ccccc1 187079 HBANCDWRBXDLPH-HNNXBMFYSA-N 228.184 1.711 0 50 BDAA OC[C@H]1CCCCN1Cc1ccc2c(c1)OCO2 209109 GFONFNSZYRSLMG-GFCCVEGCSA-N 249.310 1.762 0 50 BDAA O=Cc1ccc(-c2ccc(-n3cnnn3)cc2)o1 336354 RIABAJDCHUSRCV-UHFFFAOYSA-N 240.222 1.735 0 50 BDAA CC(=O)CSc1nnc(-c2cccnc2)o1 616993 ZUWCGPXMMPUXAM-UHFFFAOYSA-N 235.268 1.813 0 50 BDAA Cc1ccc2[nH]c3c(=O)n(C)nnc3c2c1 759304 VUUPZBNRSNTTGS-UHFFFAOYSA-N 214.228 1.118 0 50 BDAA CNC(=O)Nc1ccccc1C(=O)OC 1640201 WDDRMDLUTQHAGO-UHFFFAOYSA-N 208.217 1.225 0 50 BDAA Cc1c(NC(=O)[C@@H]2CCCO2)cccc1C(=O)O 4487581 BRKAIKMVNULTPQ-NSHDSACASA-N 249.266 1.811 0 50 BDAA Brc1cnc2c(c1)COCCN2 115679123 YWNOZDJXUCWUHX-UHFFFAOYSA-N 229.077 1.786 0 50 BDAA Nc1nnc(CCNC(=O)c2ccccc2)s1 20205812 NBVXWMJQOBZJPK-UHFFFAOYSA-N 248.311 1.093 0 50 BDAA COc1ccc(CNC2CCN(C)CC2)cc1 279562 NDKSBLMWVDRHHO-UHFFFAOYSA-N 234.343 1.879 0 50 BDAA Cc1ccc(-c2cccc3c2O[C@@H](CN)C3)nn1 67739720 GDQUZCUHSLNJAI-LLVKDONJSA-N 241.294 1.714 0 50 BDAA CN(C)CCN(C)Cc1cccc(O)c1 22455124 CJMGEZZYGOCYHI-UHFFFAOYSA-N 208.305 1.386 0 50 BDAA Cc1n[nH]c(=NC[C@H]2Oc3ccccc3[C@H]2C)o1 367848630 KCUFPKJTSQKGJS-PRHODGIISA-N 245.282 1.777 0 50 BDAA Cc1ccc2[nH]c3c(c(=O)c2c1)CNCC3 72221262 QJLIWDSTKGNTNE-UHFFFAOYSA-N 214.268 1.482 0 50 BDAA Cc1ccc(CCCC(=O)N[C@H]2CCNC2)cc1 127545412 IBAIGEBTKDTNKU-AWEZNQCLSA-N 246.354 1.796 0 50 BDAA COC(=O)c1nc(Br)ccc1O 79052356 UGFPNFKMYRHGBG-UHFFFAOYSA-N 232.033 1.336 0 50 BDAA CS[C@H]1CCN(C(=O)[C@@H]2CC2(F)F)C1 334532327 KTKGTIRNHQRMOI-BQBZGAKWSA-N 221.272 1.606 0 50 BDAA CN1CC[C@@H](Sc2ncccc2F)C1=O 336265801 VDCMSWXXTYXOAJ-MRVPVSSYSA-N 226.276 1.544 0 50 BDAA Cc1nc(CN2CCC[C@H]2C(=O)O)sc1C 87392988 XSJYQSBAGCJATQ-VIFPVBQESA-N 240.328 1.809 0 50 BDAA COC(=O)c1cc(-c2ccc(C(=O)O)cc2)on1 90513788 YGJBDODYBMPATP-UHFFFAOYSA-N 247.206 1.826 0 50 BDAA Cc1cc(CNc2cc(C)nc(N)n2)cc(C)n1 91745972 IDKOQDXONAOQMJ-UHFFFAOYSA-N 243.314 1.991 0 50 BDAA c1c[nH]c(-c2nc(C3CCOCC3)n[nH]2)c1 97713712 WMUOGQYQEYQJDE-UHFFFAOYSA-N 218.260 1.694 0 50 BDAA Nc1nc2c(N)ccc(Br)c2o1 97757423 SUIGDINWYYWBRO-UHFFFAOYSA-N 228.049 1.755 0 50 BDAA CN(C)C(=O)c1cc2nccnc2cc1F 336197363 GXKDPQCFFLAAHR-UHFFFAOYSA-N 219.219 1.471 0 50 BDAA Nc1csc(-c2nncn2C2CC2)c1 95831059 BTHIOZKTXMWVTQ-UHFFFAOYSA-N 206.274 1.924 0 50 BDAA N[C@H]1CC[C@H](N2Cc3ccccc3C2=O)CC1 255187192 BVCPSRHECUDWEA-HAQNSBGRSA-N 230.311 1.912 0 50 BDAA COC(=O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1CC(C)=O 257359115 YNSKQOYAGDSGNE-UKKRHICBSA-N 208.257 1.577 0 50 BDAA CCc1nccn1C[C@@H](C)NCc1nonc1C 584891488 CAAMMHJACAHGBT-SECBINFHSA-N 249.318 1.315 0 50 BDAA O=C1NCCc2c(Br)cccc21 44185160 LYXUIQHDUVHEMZ-UHFFFAOYSA-N 226.073 1.735 0 50 BDAA in-vitro CC(=O)[C@@]12C[C@@H]1CN(C(=O)OC(C)(C)C)C2 693187812 SKLTXEFXYVWWTA-SKDRFNHKSA-N 225.288 1.832 0 50 BDAA O=C1CNCCN1c1ccc(Cl)cc1 95865057 AUMTVFGNDZYDRE-UHFFFAOYSA-N 210.664 1.276 0 50 BDAA in-vitro CC(C)(C)OC(=O)Nc1ccc(=O)[nH]c1 96372374 YISSDDUTPCTXBW-UHFFFAOYSA-N 210.233 1.722 0 50 BDAA in-vitro O=C1COc2cc(F)c(Br)cc2N1 74937904 AVHJMSMGASUDIT-UHFFFAOYSA-N 246.035 1.919 0 50 BDAA in-vitro CNC(=O)[C@@H](O)c1cc(Cl)cc(Cl)c1 305705773 DUEUUDGDFZYMKY-QMMMGPOBSA-N 234.082 1.773 0 50 BDAA NC(=O)NCCCN1CCc2ccccc2C1 170621953 LVIMXKQWTMUDDQ-UHFFFAOYSA-N 233.315 1.103 0 50 BDAA Cc1cccc(C)c1NC(=O)NC[C@H](C)O 186526059 BEBMNAWKTQGGKJ-JTQLQIEISA-N 222.288 1.806 0 50 BDAA CCO[C@H](C)c1noc(Cn2ccc(C)n2)n1 133965336 BJWQNSRPWSUNID-SECBINFHSA-N 236.275 1.720 0 50 BDAA COC(=O)c1cnc(OC)c(Br)c1 40845003 UCOBYBCUAQNLBK-UHFFFAOYSA-N 246.060 1.639 0 50 BDAA in-vitro CCOC(=O)c1csc(CN(C)C)n1 2442886 WLZZKIFUEGPCKY-UHFFFAOYSA-N 214.290 1.381 0 50 BDAA in-vitro COc1ccc(OC)c2[nH]c(C(=O)O)cc12 3881743 FJWNGDWJFIQNEG-UHFFFAOYSA-N 221.212 1.883 0 50 BDAA biogenic,in-vitro CNC(=O)c1ccc(Br)o1 5171864 QMUCVHLODHSPLZ-UHFFFAOYSA-N 204.023 1.402 0 50 BDAA in-vitro CCO[C@H]1C[C@@H](N(C)C(=O)CN)C1(CC)CC 121858539 QCKOSMDSLSCDIY-MNOVXSKESA-N 242.363 1.387 0 50 BDAA NC[C@@H]1CCCCN1C(=O)CCc1ccncc1 132577299 MDTIIHQJDAAXAR-ZDUSSCGKSA-N 247.342 1.354 0 50 BDAA CCc1c(C)nc(N)nc1N1CCCCC1 19093862 BCRJXMWWKWVHHM-UHFFFAOYSA-N 220.320 1.920 0 50 BDAA in-vitro CC[C@@H](CO)NC(=O)OCc1ccccc1 34068553 SBWYBQRWDXWJDV-NSHDSACASA-N 223.272 1.684 0 50 BDAA in-vitro O=C1CC2(CCNCC2)Oc2ccc(O)cc21 35287478 OFTCDZWONRFBSP-UHFFFAOYSA-N 233.267 1.480 0 50 BDAA in-vitro CCCCN(CCCC)C[C@H](O)COC 5503502 UOSJUJZBHZNUAQ-LBPRGKRZSA-N 217.353 1.896 0 50 BDAA Cn1ccc(C(=O)Nc2ccc(F)cc2)n1 11695579 FMIUJWOFJDTZDN-UHFFFAOYSA-N 219.219 1.812 0 50 BDAA Fc1ccc([C@@H]2NCCc3nc[nH]c32)c(F)c1 12243822 QKKJFPXVOCALCV-NSHDSACASA-N 235.237 1.923 0 50 BDAA COc1cc2nc(C)[nH]c(=O)c2cc1OC 16939466 WMDKXNXSIGTHGJ-UHFFFAOYSA-N 220.228 1.249 0 50 BDAA Cc1ncccc1I 14983061 GJSVCUHWEJFFMO-UHFFFAOYSA-N 219.025 1.995 0 50 BDAA in-vitro O=S(=O)(NC1CC1)c1cc(F)ccc1F 6730640 DJPQHAWXXQRCPE-UHFFFAOYSA-N 233.239 1.406 0 50 BDAA CC[C@H](C)[C@H](NC(=O)[C@@H]1C[C@H]1C)C(=O)OC 248244302 GCUPWZOCRWJRMR-JLIMGVALSA-N 227.304 1.346 0 50 BDAA OCc1cc(C2CN(C[C@@H]3CC=CCC3)C2)no1 888076862 OASDMPJRCAZQGU-LLVKDONJSA-N 248.326 1.922 0 50 BDAA NC(=O)c1ccnc(NCC[C@@H]2CCCOC2)c1 534584095 JLKWQKBOJXGSAC-JTQLQIEISA-N 249.314 1.409 0 50 BDAA CC(C)=CCCN1C[C@@H](CO)C[C@@H](CO)C1 670452564 GCNCNOJYIAVFOB-BETUJISGSA-N 227.348 1.265 0 50 BDAA O=C(O)[C@H]1CS[C@H](c2cccc(F)c2)N1 77885 ZCIDMBKXEBMSLH-RKDXNWHRSA-N 227.260 1.614 0 50 BDAA CCOc1ccc([C@H](O)c2nccn2C)cc1 255303 UZISVLFOVHAKDL-LBPRGKRZSA-N 232.283 1.901 0 50 BDAA Cc1cc(NC(=O)c2cc(C)on2)no1 392099 MZWWZEXPJCUDHO-UHFFFAOYSA-N 207.189 1.532 0 50 BDAA O[C@H]1CSc2nc(-c3ccccc3)nn2C1 499980 MTZLGPCSOBARNC-SECBINFHSA-N 233.296 1.412 0 50 BDAA CC[C@H](CO)NC(=O)Nc1ccccc1 406688 NACKZCSHWLBRRI-SECBINFHSA-N 208.261 1.579 0 50 BDAA O=C(NCCc1ccc(F)cc1)[C@@H]1CCCO1 617489 SHFUGNOJFQLWKW-LBPRGKRZSA-N 237.274 1.663 0 50 BDAA CCNC(=S)NC1CC(C)(C)NC(C)(C)C1 4653971 CMCLALXYXMMYIJ-UHFFFAOYSA-N 243.420 1.780 0 50 BDAA CC(C)CO[C@@H]1C(=O)CCC[C@@H]1CC(=O)O 4839467 ZGLOOFZDWDJHCH-SKDRFNHKSA-N 228.288 1.872 0 50 BDAA CCC1(CC)C(=O)NC(=S)NC1=S 4955365 FTRPHMVLPJCLLJ-UHFFFAOYSA-N 216.331 1.125 0 50 BDAA biogenic CN(C(=O)OC(C)(C)C)[C@H]1C[C@@H](N)C1 103539588 OMNOXYPUAHSJRZ-ZKCHVHJHSA-N 200.282 1.343 0 50 BDAA Cc1nc2c(C)cccn2c(=O)c1Cl 26511213 GLYSIAYFGQRKCK-UHFFFAOYSA-N 208.648 1.965 0 50 BDAA COc1ccc(C2=NNC(=O)[C@@H](C)C2)cc1 115999858 WPGTXAJTKROBOB-QMMMGPOBSA-N 218.256 1.555 0 50 BDAA CCS(=O)(=O)c1ccc2nc(S)oc2c1 71196121 UBGBGVIVSUPWOW-UHFFFAOYSA-N 243.309 1.910 0 50 BDAA O=C(O)CCCn1ncc2ccccc21 32917365 PSQQXXLDCCAPNU-UHFFFAOYSA-N 204.229 1.901 0 50 BDAA CCc1nnc2ccc(NC[C@H]3CCCO3)nn12 32104535 KIGRWMHDJKZBCK-SECBINFHSA-N 247.302 1.278 0 50 BDAA CN(C)[C@H]1CCCN(c2ncc(F)cn2)CC1 72146854 OXZYEDURULAYCD-NSHDSACASA-N 238.310 1.536 0 50 BDAA NCC1(c2ccc(Br)cc2)COC1 76686667 UPGYLWOGKQCUJS-UHFFFAOYSA-N 242.116 1.676 0 50 BDAA Cc1cccc(N2CCS(=O)(=O)[C@@H](C)C2)n1 158579165 HMSGJTVWQJRKRA-JTQLQIEISA-N 240.328 1.013 0 50 BDAA c1ccc2c(c1)CCCN2CCn1ccnn1 128076470 WDLWTKGSUDVLEC-UHFFFAOYSA-N 228.299 1.731 0 50 BDAA C[C@]1(CNC(=O)[C@H]2CC2(F)F)CCOC1 334751440 RDUZCUWAYZUSSB-VXNVDRBHSA-N 219.231 1.184 0 50 BDAA CCC1(CNC(=O)CCS(C)(=O)=O)CCC1 84253916 ZTDSKPMOWMNGMT-UHFFFAOYSA-N 247.360 1.118 0 50 BDAA CCOc1ccnc(N[C@H]2CC[C@H](O)CC2)n1 243914695 BJPDLYCJHTTZKS-MGCOHNPYSA-N 237.303 1.591 0 50 BDAA CN(C)c1ccccc1-c1cnc(C(=O)O)nc1 675069868 LJANWPYJMWLEJD-UHFFFAOYSA-N 243.266 1.908 0 50 BDAA CS[C@H](C)C(=O)Nc1ccncc1F 132410151 NIYPFJMHZHBAEC-ZCFIWIBFSA-N 214.265 1.911 0 50 BDAA O=CNc1cc(Br)ccn1 74937889 PAZFPUXRQBBFPZ-UHFFFAOYSA-N 201.023 1.412 0 50 BDAA in-vitro COC(=O)c1cc2ccccc2c(=O)n1C 166876380 CDGIAWUBBOMMQM-UHFFFAOYSA-N 217.224 1.325 0 50 BDAA CCC(=O)Nc1nc(-c2ccccc2)nn1C 280199600 DUSRRJQFLZECNQ-UHFFFAOYSA-N 230.271 1.831 0 50 BDAA C[C@@H]1CCN(c2ncc(F)cn2)CCS1 276963905 VTZJFGBUJXQNEA-MRVPVSSYSA-N 227.308 1.948 0 50 BDAA O=C(O)CCCCNC(=O)[C@H]1C[C@@H]1C1CC1 195549135 NROVRJWVBIBZHY-ZJUUUORDSA-N 225.288 1.404 0 50 BDAA C[C@@H](NC(=O)[C@@H]1CCCN1C1CC1)c1ccc[nH]1 787476480 SWYKQWJHMAYBFL-MFKMUULPSA-N 247.342 1.819 0 50 BDAA COC/C(C)=C/Cn1nnnc1-c1ccccn1 901492338 BZWYZSWPIRRYMP-UXBLZVDNSA-N 245.286 1.328 0 50 BDAA c1ncn(CCCCCCn2cncn2)n1 222034799 WUGSMDPWLKEWMU-UHFFFAOYSA-N 220.280 1.130 0 50 BDAA CCc1ccnc(NC(=O)c2ccc(O)nc2)c1 1875251242 RTYKMHAXLHRYBI-UHFFFAOYSA-N 243.266 1.997 0 50 BDAA CC1(C)OC(=O)C(c2ccccc2)C(=O)O1 401338 NTUAHNQWHPQAMB-UHFFFAOYSA-N 220.224 1.606 0 50 BDAA in-vitro O=C1CC[C@H](C(=O)O)Cc2ccccc21 401222 XUNZMNVTEDNDCE-VIFPVBQESA-N 204.225 1.906 0 50 BDAA in-vitro O=S(=O)(O)c1ccc2ccc(O)cc2c1 1576969 MVEOHWRUBFWKJY-UHFFFAOYSA-N 224.237 1.792 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CC[C@H]2CNC[C@H]21 22015986 OIKZNKIPPFFTKA-DTWKUNHWSA-N 212.293 1.215 0 50 BDAA in-vitro CC(C)(C)c1csc(NC(=O)NCCN)n1 35287389 RKBQBJOJODKKPJ-UHFFFAOYSA-N 242.348 1.521 0 50 BDAA in-vitro c1ccc2[nH]c(NCCN3CCOCC3)nc2c1 12407316 XJUIYNGXCRSPFR-UHFFFAOYSA-N 246.314 1.307 0 50 BDAA CCn1ccc(C(=O)NC2CCCC2)n1 6699072 RKEBYCQSMAJQGM-UHFFFAOYSA-N 207.277 1.575 0 50 BDAA COCCC(=O)NCCc1nc(C)c(C)s1 151492584 BZGYWHBLFYOEAG-UHFFFAOYSA-N 242.344 1.455 0 50 BDAA CC(=O)OCc1ncccc1OC(C)=O 393817 NGPCOYKRSWHSRJ-UHFFFAOYSA-N 209.201 1.070 0 50 BDAA in-vitro Nc1cc(F)c(F)cc1N1CCOCC1 225437561 STMZAHAENSSYNS-UHFFFAOYSA-N 214.215 1.384 0 50 BDAA in-vitro c1ccc2c(c1)COCC21CCNCC1 34522153 QKTGFZPABWGWIF-UHFFFAOYSA-N 203.285 1.838 0 50 BDAA in-vitro C/C=C/C(=O)NC[C@@H]1Cc2ccccc2NC1=O 1775988774 HCBDDQNMTVQQBG-DGXRNCNBSA-N 244.294 1.490 0 50 BDAA Clc1ccc(CNC2=NCCCN2)cc1 252500317 SSAMDDNUPYOLJJ-UHFFFAOYSA-N 223.707 1.779 0 50 BDAA CN1C[C@@H](Nc2nccc(C(C)(C)C)n2)CC1=O 293075507 NKYCJXCHSXHDOJ-VIFPVBQESA-N 248.330 1.417 0 50 BDAA COC(=O)[C@H]1[C@H]2C[C@@]1(c1cccc(C)c1)CO2 2325872454 YMQRPMOIEHJQRD-BZPMIXESSA-N 232.279 1.825 0 50 BDAA NCc1ccccc1N1CCC(CO)CC1 153479 KXPYQPKQXZWYGM-UHFFFAOYSA-N 220.316 1.354 0 50 BDAA O[C@H](COCc1ccccc1)CN1CCCC1 177594 GPGFZYXTSUJNFM-AWEZNQCLSA-N 235.327 1.660 0 50 BDAA O=C1c2ccccc2C(=O)N1[C@H]1CCC[C@H](O)C1 401657 FBLDVWHNOYBREN-UWVGGRQHSA-N 245.278 1.586 0 50 BDAA CC(=O)c1cccc(NS(=O)(=O)N(C)C)c1 1025743 YDCDUUBFPDSSCI-UHFFFAOYSA-N 242.300 1.108 0 50 BDAA CCOC(=O)/C=C/S(=O)(=O)c1ccccc1 2918103 RHDRJDLPBOHOAN-CMDGGOBGSA-N 240.280 1.537 0 50 BDAA CCCSc1nnc(NC(C)=O)s1 7321682 NERHCBDBYVUQPO-UHFFFAOYSA-N 217.319 1.999 0 50 BDAA CCOc1cc(-c2nnn(CC)n2)ccc1OC 10337760 DQNKVKIPHFGBPH-UHFFFAOYSA-N 248.286 1.767 0 50 BDAA C[C@H](N)[C@@H](N1C[C@@H](C)O[C@H](C)C1)C(F)(F)F 225238314 TZMCARCFSUVHAG-LURQLKTLSA-N 240.269 1.374 0 50 BDAA in-vitro Cc1nc2ncc3c(=O)n(C(C)C)ccc3n2n1 9290528 NLIZWVBFDYRBAZ-UHFFFAOYSA-N 243.270 1.329 0 50 BDAA Nc1nc(CCc2nc(C3CC3)no2)cs1 20235563 GLSHPLBPLQBZNH-UHFFFAOYSA-N 236.300 1.771 0 50 BDAA Cc1noc(-c2ccc(N(C)C)nc2)n1 20168114 XKAXUVGURYQJEO-UHFFFAOYSA-N 204.233 1.506 0 50 BDAA CCOC(=O)CCc1ccc(CN)cc1 59787070 ZICPSIPRRMFEOA-UHFFFAOYSA-N 207.273 1.641 0 50 BDAA C[C@H](CCn1cccn1)NC1CCOCC1 134623862 RCPMLSDWDVRXNN-LLVKDONJSA-N 223.320 1.430 0 50 BDAA CSCC[C@@H](NC(=O)OC(C)(C)C)C(N)=O 34089954 PEIBGUXFGFTTOY-SSDOTTSWSA-N 248.348 1.118 0 50 BDAA Cc1cc(C)c(C)c(C(=O)N[C@@H](C)C(N)=O)c1C 63872278 AJISTYNDSDJQCR-NSHDSACASA-N 248.326 1.524 0 50 BDAA FC(F)(F)[C@H]1CC[C@H](C2CCNCC2)CN1 309326225 RJJCPNKPXDBUBE-VHSXEESVSA-N 236.281 1.917 0 50 BDAA CCC/C=C1\OC(=O)C2=C1CC[C@H](O)[C@H]2O 31156168 DQNGMIQSXNGHOA-JXQVETIVSA-N 224.256 1.039 0 50 BDAA biogenic,in-vitro C[C@H](CCN)NC(=O)OCc1ccccc1 39952293 WOKDIYCOYIKOQP-SNVBAGLBSA-N 222.288 1.650 0 50 BDAA in-vitro CC(C)(C)OC(=O)N[C@]1(C(=O)O)CC1(F)F 39326158 FLCKECWKJDRFQF-QMMMGPOBSA-N 237.202 1.374 0 50 BDAA O[C@@]12CCCN[C@@H]1c1ccccc1CC2 71773144 TUNXXKUKSSFOOH-CHWSQXEVSA-N 203.285 1.788 0 50 BDAA C[C@@]1(NC(=O)c2cc(F)c[nH]2)CCCOC1 334343761 RLYXAEATUXEEAN-LLVKDONJSA-N 226.251 1.453 0 50 BDAA Cc1cccc(C(=O)N2CC[C@H](CN)C2)c1F 132057559 MHQRBWCWXYORGJ-SNVBAGLBSA-N 236.290 1.555 0 50 BDAA CC(C)n1cncc1CN1CC[C@H]2CC[C@@H](C1)N2 132233518 LXNPTQPKXGKTRP-OLZOCXBDSA-N 248.374 1.790 0 50 BDAA O=C(NC[C@@H]1C[C@H]2CC[C@H]1C2)c1csnn1 245198467 HIEYWRPNGPYSHR-CIUDSAMLSA-N 237.328 1.704 0 50 BDAA N=C(NC(=N)N1CCCCC1)N1CCCCC1 149178134 IJFSIVBGFZHFTE-UHFFFAOYSA-N 237.351 1.417 0 50 BDAA Nc1[nH]nc(Br)c1Br 95217968 YBHMVDYYVWKNDS-UHFFFAOYSA-N 240.886 1.517 0 50 BDAA O=S(=O)(c1cc(F)cc(F)c1)C12CC1C2 526058860 ZXHUKKDIEBKYLV-UHFFFAOYSA-N 230.235 1.901 0 50 BDAA COc1cccc(F)c1N[C@H]1CCNC1=O 184556356 KRQBYUXZRRLJGV-QMMMGPOBSA-N 224.235 1.135 0 50 BDAA C=CC(=O)NC1CC(c2cccnc2)C1 2325890792 KSNGWCIKCSRCSW-UHFFFAOYSA-N 202.257 1.630 0 50 BDAA CC(C)(C)OC(=O)N1CCC(=O)[C@]1(C)C(=O)O 263624182 OCUHXQRCNPAURP-LLVKDONJSA-N 243.259 1.040 0 50 BDAA CN(C)CCOc1ccc(Br)nn1 702040698 MMTXWFRTDFAOFE-UHFFFAOYSA-N 246.108 1.180 0 50 BDAA CCn1ncc(C(=O)NCc2ccc(F)cc2)n1 292602921 GDJIOVRRXFYEBT-UHFFFAOYSA-N 248.261 1.367 0 50 BDAA CO[C@H]1CN(Cc2sccc2Cl)C[C@@H]1O 824504856 PIZJQPZVLBFCFD-IUCAKERBSA-N 247.747 1.593 0 50 BDAA CC[C@@H](NC(=O)c1ccc[nH]1)c1cnn(C)c1 584889720 JRQJPUISOIRVNU-SNVBAGLBSA-N 232.287 1.629 0 50 BDAA c1csc(-c2cnnn2[C@@H]2CCCNC2)n1 685951968 MYASXQCLSWHDMJ-MRVPVSSYSA-N 235.316 1.326 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@H]2NCCC[C@@H]21 91302529 FDFLOMHRKLYFOT-IUCAKERBSA-N 212.293 1.358 0 50 BDAA in-vitro O=C(O)[C@]12CC[C@H]1CN(Cc1ccccc1)C2 306498688 GFVULRVZLGNKEI-JSGCOSHPSA-N 231.295 1.983 0 50 BDAA C=CC(=O)N1CC2(CCOCC2)[C@H]1C1CC1 585086925 SKPLRESVQFHNBT-GFCCVEGCSA-N 221.300 1.590 0 50 BDAA C=C=CCNS(=O)(=O)CCC1CCOCC1 585114469 BZROLWRIVUJFDI-UHFFFAOYSA-N 245.344 1.064 0 50 BDAA Cn1ncnc1N1CCC[C@H]1c1cccnc1 653470540 GOJDXXFIQGMXIJ-NSHDSACASA-N 229.287 1.552 0 50 BDAA C[C@@H]1O[C@H](C)Cc2c(C(=O)NC3(C)CC3)n[nH]c21 1857528452 CWAQFCSFTSFQQU-SFYZADRCSA-N 249.314 1.714 0 50 BDAA C=CC(=O)NCC1(c2ncccc2C)CC1 820437561 XEGVXZSNWIHDGQ-UHFFFAOYSA-N 216.284 1.724 0 50 BDAA CCOC(=O)c1nn(C)c(C)c1Br 120081 ISCGRIWEGHGXSD-UHFFFAOYSA-N 247.092 1.668 0 50 BDAA in-vitro Cc1ccc2c(c1)c(C)cc(=O)n2CC(=O)O 236873 QBRVOOBQOYKADB-UHFFFAOYSA-N 231.251 1.703 0 50 BDAA biogenic,in-vitro CC[C@@H](C)c1cc(C(=O)N2CC[C@H](N)C2)on1 132315742 JIEDJTYQMLMPTB-BDAKNGLRSA-N 237.303 1.361 0 50 BDAA Cn1nc(Br)nc1C1CC1 147448492 OBDALHQLCSZVQA-UHFFFAOYSA-N 202.055 1.455 0 50 BDAA NCC1(N2CCOCC2)CCCCCC1 23094276 ZPRFTDXBLRVQJG-UHFFFAOYSA-N 212.337 1.370 0 50 BDAA in-vitro CS[C@@H](C)CNC(=O)C[C@H]1CCCNC1 122306909 QHMPHZREEMVTQI-VHSXEESVSA-N 230.377 1.244 0 50 BDAA Cc1nnc(S)n1Cc1ccc2c(c1)OCO2 13726947 BCHBHPWUYUUUFK-UHFFFAOYSA-N 249.295 1.652 0 50 BDAA COC(=O)CCc1ccc(O)c(OC)c1 15113184 PDTCYIZPTRRYOT-UHFFFAOYSA-N 210.229 1.506 0 50 BDAA biogenic,in-vitro O=Cc1ccc(OC2CCOCC2)nc1 12370583 ZQQOWSDTLFHTAC-UHFFFAOYSA-N 207.229 1.452 0 50 BDAA in-vitro C[C@H]1CCN(C2=NCCN2C)CC12CCC2 1776004239 PEQWQCXLNCUAHX-NSHDSACASA-N 221.348 1.800 0 50 BDAA NC(=O)c1csc(Br)n1 40448313 FELGLJBDEZWZPW-UHFFFAOYSA-N 207.052 1.005 0 50 BDAA in-vitro O=C(NC[C@H]1CCCO1)C1Cc2ccccc2C1 170000582 RADCIWRIILOQNA-CQSZACIVSA-N 245.322 1.697 0 50 BDAA C[C@H](NC[C@H]1CCCN1C)[C@@H]1CCCOC1 309573767 OICZKMBJCFDHAR-YNEHKIRRSA-N 226.364 1.485 0 50 BDAA Cc1ncccc1CN[C@@H](C)c1cn[nH]c1 309767049 JQEWHLVGOJZNFV-JTQLQIEISA-N 216.288 1.964 0 50 BDAA C[C@@H](NCc1ccc2nc[nH]c2c1)C(C)(C)O 604765624 VJSRBMFWYDUXJW-SECBINFHSA-N 233.315 1.812 0 50 BDAA Cc1cc(C(F)(F)F)nc(N[C@H]2C[C@@H](O)C2)n1 579195959 FEDXFJXYUYNUAT-KNVOCYPGSA-N 247.220 1.739 0 50 BDAA Cn1[nH]c(-c2cnc3cc(F)ccc3c2)nc1=O 2100473592 JBVSKWJARSEIOW-UHFFFAOYSA-N 244.229 1.463 0 50 BDAA Cn1nc(-c2cnc3cnn(C)c3c2)cc1F 2325862652 BKYSLFIRTPIOND-UHFFFAOYSA-N 231.234 1.508 0 50 BDAA COc1ccc(CC(=O)N2CCCC2)cc1 29160 ZNYYYSHRTTUELZ-UHFFFAOYSA-N 219.284 1.860 0 50 BDAA O=C(O)CNC(=O)c1cccc(Cl)c1 39798 ICYUIIJXZHPESK-UHFFFAOYSA-N 213.620 1.154 0 50 BDAA endogenous,in-man O=C(O)CSCC(=O)Nc1ccc(F)cc1 100856 HCXVWZPKHSIFDX-UHFFFAOYSA-N 243.259 1.582 0 50 BDAA O=C(O)[C@@H]1CCC(=O)N1Cc1ccc(F)cc1 266788 HVGUBDIPIWRNTI-JTQLQIEISA-N 237.230 1.401 0 50 BDAA biogenic Cc1cc(C)cc(C(=O)NN2CCOCC2)c1 1053422 CUWRVMRVZLSKPG-UHFFFAOYSA-N 234.299 1.280 0 50 BDAA CC(=O)Nc1ccc(C(=O)O)c(OC(C)=O)c1 1667472 QEUJTUCLEVAVPP-UHFFFAOYSA-N 237.211 1.269 0 50 BDAA CN(C)CCCNC[C@@H](O)c1ccccc1 2295537 AHAMEVHMSNMAHB-CYBMUJFWSA-N 222.332 1.261 0 50 BDAA CCC[C@H](CO)NC(=O)OC(C)(C)C 2540614 GCBVZHIDLDHLOF-MRVPVSSYSA-N 203.282 1.672 0 50 BDAA O=C(c1ccc[nH]1)n1nnc2ccccc21 2571457 JDNIHKCPHBBAHS-UHFFFAOYSA-N 212.212 1.448 0 50 BDAA Nc1sc2c(c1-c1nnn[nH]1)CCCC2 4753704 ILWBZFQYVYUOSR-UHFFFAOYSA-N 221.289 1.389 0 50 BDAA CS(=O)(=O)Nc1ccc2c(c1)CCC2 6704653 CFCWOELRCCZWRW-UHFFFAOYSA-N 211.286 1.547 0 50 BDAA CCOC(=O)[C@@H]1CCCN(Cc2cccnc2)C1 22591537 GVLBDFVUSANMGP-CYBMUJFWSA-N 248.326 1.857 0 50 BDAA O=C(N[C@H]1N=CCS1)C(Cl)(Cl)Cl 25626359 REKDXSLDLGQGSU-SCSAIBSYSA-N 247.534 1.574 0 50 BDAA Nc1cccc(-n2ccc(-c3cccnc3)n2)n1 65420256 WYZFJJWXLMAZAQ-UHFFFAOYSA-N 237.266 1.912 0 50 BDAA O=c1[nH]c2cc(Cl)c(Br)nc2[nH]1 85914 RJUZCDBBAQCGHZ-UHFFFAOYSA-N 248.467 1.667 0 50 BDAA COc1cccc2c1OCC(C(=O)O)=C2 168993 VAOZSTIKIWWEDB-UHFFFAOYSA-N 206.197 1.556 0 50 BDAA biogenic CCNc1nc(NC(C)C)nc(OC(C)C)n1 209232 CBINJZHSWIBRGC-UHFFFAOYSA-N 239.323 1.911 0 50 BDAA Cc1ccsc1C(=O)N[C@H]1CCSC1=O 6861324 QPPCYSXSJQMBAV-ZETCQYMHSA-N 241.337 1.818 0 50 BDAA Cc1cc(C)c(C(=O)N2C[C@H](C)N[C@@H](C)C2)o1 153429380 ZPFVCSQCILPOCC-UWVGGRQHSA-N 236.315 1.719 0 50 BDAA CC(=O)N1c2ccc([S@@](=O)O)cc2C[C@H]1C 125978912 KKFNHAFEPUOFID-SSDOTTSWSA-N 239.296 1.565 0 50 BDAA CN1CCC[C@@H]1CCN[C@@H]1CCSC1 23279923 DRHJDVZKNVDIRZ-GHMZBOCLSA-N 214.378 1.566 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@H]2CC[C@H](C1)N2 39186347 PSDAEKDIOQXLLC-DTORHVGOSA-N 212.293 1.358 0 50 BDAA in-vitro CC(C)(C)N1C[C@H](C(=O)O)[C@@H](C(F)(F)F)C1 238853173 IMULPCBPSUHLJP-BQBZGAKWSA-N 239.237 1.980 0 50 BDAA Brc1cnc(OC2COC2)nc1 45028288 KJZWINUOMLGAPM-UHFFFAOYSA-N 231.049 1.017 0 50 BDAA COc1cccc2c1NC(=O)C21CCOCC1 234923311 LOTWSFXBZHNGEI-UHFFFAOYSA-N 233.267 1.696 0 50 BDAA CNCCc1cccc(C(F)(F)F)n1 95836523 WTOQUSFLCRJBFZ-UHFFFAOYSA-N 204.195 1.862 0 50 BDAA Cc1ccc2c(c1)c(CN[C@@H]1CCOC1)nn2C 534583423 OEXQMEHMKXONDR-LLVKDONJSA-N 245.326 1.760 0 50 BDAA O=C(C[C@@H]1CCOC1)NCCc1ccccc1 351284048 AUYSOEVXXMBRKR-ZDUSSCGKSA-N 233.311 1.772 0 50 BDAA C[C@H](CO)C(=O)N1CCCc2occc2C1 2325804322 FRAIKJYYTBVXJP-SECBINFHSA-N 223.272 1.183 0 50 BDAA Cc1cccnc1[C@@H](C)NC(=O)c1cncn1C 534648646 PHUOWWNQWLPRLU-SNVBAGLBSA-N 244.298 1.615 0 50 BDAA CCC[C@H]1C=CCN1C(=O)NCCn1cncn1 534674520 VEZWDIIARLLRBH-NSHDSACASA-N 249.318 1.028 0 50 BDAA Cc1cc(CNC(=O)NC[C@@H]2CCOC2)ccn1 1341468203 ZBYJIHCJTOIYBV-LBPRGKRZSA-N 249.314 1.226 0 50 BDAA C=CC(=O)NCc1cccc2c1OCCO2 1353215004 OVHKFCZBHRRXGW-UHFFFAOYSA-N 219.240 1.260 0 50 BDAA C[C@@H]1CCN(Cc2ccc(F)cn2)[C@H]1CO 276261366 RAKSXAJDZOBGJS-SKDRFNHKSA-N 224.279 1.423 0 50 BDAA C[C@H](N)[C@H]1CCCN(c2ncnc3[nH]ccc23)C1 643010645 SOFYPVQQRKAPOX-UWVGGRQHSA-N 245.330 1.522 0 50 BDAA C[C@H]1CCN(c2cc(Cl)ccn2)C[C@@H]1O 725685086 NZBFFCWTZBZVFJ-WPRPVWTQSA-N 226.707 1.942 0 50 BDAA Cc1cccc(C)c1[C@H](C)NC[C@H](O)CO 1252073901 SXEPCJXPWRKSQW-RYUDHWBXSA-N 223.316 1.307 0 50 BDAA O=C(NC[C@H]1CC1(F)F)c1n[nH]cc1Cl 1857681769 NGVHLJZWIRWMOZ-SCSAIBSYSA-N 235.621 1.448 0 50 BDAA C=CC(=O)N1CCC(OCC2CC2)CC1 848979483 PFCAAFZPTODJMK-UHFFFAOYSA-N 209.289 1.590 0 50 BDAA Cn1nccc1-c1ccc([C@@H]2CNC(=O)C2)cc1 1875246445 HJHPBUJJLRSUJZ-LBPRGKRZSA-N 241.294 1.691 0 50 BDAA C[C@@H]1CCC[C@H](N2CCC[C@H](C(N)=O)C2)C1 4022120 CYDMFCHFZIFROE-WOPDTQHZSA-N 224.348 1.762 0 50 BDAA CC(C)N(C)C(=O)[C@@H]1CC[C@H](C(=O)O)C1 232619267 UJMJAOPEYMXJAL-BDAKNGLRSA-N 213.277 1.354 0 50 BDAA C[C@@]1(C(=O)NCc2ccncc2)CC1(F)F 335450828 CEMGPFJZXQUWAG-JTQLQIEISA-N 226.226 1.743 0 50 BDAA CC[C@@H](C)c1cc(C(=O)N2CC[C@@H](N)C2)on1 132316030 JIEDJTYQMLMPTB-RKDXNWHRSA-N 237.303 1.361 0 50 BDAA COC(=O)C(C)(C)c1ncn(CC2CC2)n1 1875280893 FKZPLRWVHVIVPM-UHFFFAOYSA-N 223.276 1.139 0 50 BDAA Cn1nc(Br)c2c(N)cccc21 30677928 KICKKRNPIPGMTR-UHFFFAOYSA-N 226.077 1.918 0 50 BDAA in-vitro NCCCC[C@H](N)C(=O)OCc1ccccc1 34144296 XXAYGJGDVLSEML-LBPRGKRZSA-N 236.315 1.186 0 50 BDAA in-vitro COc1ccc(CN2CCNCC2)cc1OC 19735172 ONIFCGFFEZDWSC-UHFFFAOYSA-N 236.315 1.109 0 50 BDAA C[C@@H](NC(=O)Cc1cccs1)c1cnc[nH]1 1857686489 YUXAVCIOYUMYBN-MRVPVSSYSA-N 235.312 1.891 0 50 BDAA O=C1CCN2CCN(Cc3ccccc3)C[C@@H]2C1 250647132 MQQKAICVAFVKDM-AWEZNQCLSA-N 244.338 1.536 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CCCC2(CNC2)C1 21300693 KQPABIHNWDOPIY-UHFFFAOYSA-N 226.320 1.607 0 50 BDAA in-vitro C=CC(=O)N[C@@H](C)c1nnnn1-c1ccccc1 1776000372 YBZSDUMJXLUVFK-VIFPVBQESA-N 243.270 1.026 0 50 BDAA C=CC(=O)Nc1c(O)nn(C)c1C(F)(F)F 1776004919 RUILALZZFFCTNK-UHFFFAOYSA-N 235.165 1.269 0 50 BDAA CC(C)(C)[C@H](NC(=O)c1cncs1)C(=O)O 300349172 YOVDWOODBOZVRV-SSDOTTSWSA-N 242.300 1.372 0 50 BDAA C[C@H](c1nc(C2CC2)no1)N1[C@H]2CC[C@H]1COC2 333813525 HIVYSVFOVQGGRT-MIMYLULJSA-N 249.314 1.871 0 50 BDAA COCC1(CNC(=O)CSC)CCC1 337162176 VIGNYAJZLYSTQL-UHFFFAOYSA-N 217.334 1.282 0 50 BDAA Cc1cc(C)n2nc(-c3cccnc3)nc2n1 528059 XKYQNJLATIINOA-UHFFFAOYSA-N 225.255 1.803 0 50 BDAA O=C(Nc1cccc2[nH]cnc12)C1CC1 118727613 UEAPIJNKLRSLHG-UHFFFAOYSA-N 201.229 1.911 0 50 BDAA CC(=O)N1CCc2ccccc2[C@H]1CC(=O)O 64904 QZBDYCNMWXWQNV-GFCCVEGCSA-N 233.267 1.607 0 50 BDAA biogenic CCNS(=O)(=O)c1ccc(SC)cc1 614750 WBAHKRVOONQLTC-UHFFFAOYSA-N 231.342 1.707 0 50 BDAA CCOc1ncccc1-c1cncc(N)n1 2356146228 XLQYPXKLFGACEE-UHFFFAOYSA-N 216.244 1.520 0 50 BDAA O=C(O)c1ccc(NC(=O)[C@@H]2CCCO2)cc1 4750399 FOHSSDUZVMIPFS-JTQLQIEISA-N 235.239 1.502 0 50 BDAA CCCC[S@](=O)C[C@@H](O)COC(C)C 4947657 WMNKPFNAZYRCAB-IINYFYTJSA-N 222.350 1.321 0 50 BDAA O=C(NC1CC1)c1nc(-c2ccccc2)no1 6747573 JCIGMHZOUGHOEJ-UHFFFAOYSA-N 229.239 1.629 0 50 BDAA C[C@H](CCC(=O)O)NC(=O)OC(C)(C)C 8534896 CVYVXURBKURNKE-SSDOTTSWSA-N 217.265 1.764 0 50 BDAA in-vitro N=C(N)c1cccc(OC(F)(F)F)c1 8699936 JPBVRRAGKXTOFS-UHFFFAOYSA-N 204.151 1.869 0 50 BDAA Cn1nccc1CNc1ccc(F)nc1 134438688 OYMHBFPPBVVIRA-UHFFFAOYSA-N 206.224 1.566 0 50 BDAA O=c1c2c([nH]c3nc(-c4ccco4)nn13)CCC2 100999020 WEQDVLVMMAHPEG-UHFFFAOYSA-N 242.238 1.166 0 50 BDAA Cc1cc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)no1 100394561 VAACXACXOCSPPL-UUTMEEIUSA-N 244.250 1.295 0 50 BDAA Cc1cc(-c2nc([C@@H]3CCOC[C@H]3C)no2)n[nH]1 350612553 UFOKRLOPYGQBPA-VXNVDRBHSA-N 248.286 1.908 0 50 BDAA CCCNS(=O)(=O)N[C@@H](C)c1cncs1 241126018 JIZBJVFIAAAZPH-ZETCQYMHSA-N 249.361 1.038 0 50 BDAA NC(=O)c1cc(-c2cccc(Cl)c2)n[nH]1 46455302 GRLDUFMWSZYNSH-UHFFFAOYSA-N 221.647 1.829 0 50 BDAA CCCNc1nc(N)nc(Cl)c1N 197690590 ZUCYGWNISNQROP-UHFFFAOYSA-N 201.661 1.116 0 50 BDAA COc1ccc(O)c(-c2cc(CO)ccn2)c1 426406018 BSEPKWGGXCDXER-UHFFFAOYSA-N 231.251 1.955 0 50 BDAA c1c[nH]c(-c2nccn2C[C@@H]2CCCO2)n1 1940195404 ARTIBRPXGPGTIR-VIFPVBQESA-N 218.260 1.452 0 50 BDAA Cc1cc(CN(C)Cc2ccnc(O)c2)no1 585136732 QTTUMUNEHDHFPC-UHFFFAOYSA-N 233.271 1.716 0 50 BDAA O=C1CC[C@H](CN2CCc3ccccc3CC2)O1 821380248 OUXFXNRKELUOQZ-CQSZACIVSA-N 245.322 1.793 0 50 BDAA C[C@H]1CO[C@@H](C(=O)NCc2ccco2)C1 887576616 VAFYIRMBUIBZER-PSASIEDQSA-N 209.245 1.321 0 50 BDAA CCn1ncnc1CN1CCC[C@H]1CSC 170615845 RZWXJSFKEYVVDQ-JTQLQIEISA-N 240.376 1.625 0 50 BDAA CC1=NO[C@H](CNc2nc3ccccc3o2)C1 408523024 NZLDFQKWWCBTKU-VIFPVBQESA-N 231.255 2.405 0 50 BDAA Cc1nc(COC(C)(C)C)oc1C(=O)O 165132262 CAOSWUHZWWHTRP-UHFFFAOYSA-N 213.233 1.996 0 50 BDAA in-vitro COCC(=O)N1Cc2ccccc2C(C)(C)C1 270480637 SFQVIULYBGKWKH-UHFFFAOYSA-N 233.311 1.953 0 50 BDAA CC[C@@]1(C)NC(=O)c2ccccc2NC1=O 86918617 GCPFKYPINSPGSN-GFCCVEGCSA-N 218.256 1.537 0 50 BDAA in-vitro Cc1nnc(N2CC[C@@H](N3CCCC3)C2)nc1C 170598860 MRVWDRIXFRDKIS-GFCCVEGCSA-N 247.346 1.163 0 50 BDAA c1nc(N2CC(C3CC3)C2)c2cc[nH]c2n1 643170193 FBDLKKNNLWQFEQ-UHFFFAOYSA-N 214.272 1.804 0 50 BDAA C=CC(=O)N1CCC[C@@H]1c1nccs1 710766024 CXCJBWFGTWUDFA-MRVPVSSYSA-N 208.286 1.993 0 50 BDAA C=CC(=O)N[C@@H]1CCc2sccc2NC1=O 585122684 CKOGYPYOCACXLE-MRVPVSSYSA-N 236.296 1.304 0 50 BDAA Cc1cccc(CN[C@@H]2C[C@H]3OCC[C@@H]23)n1 1857724972 HKTWOZCYVVJATE-YNEHKIRRSA-N 218.300 1.657 0 50 BDAA CCCCNC(=O)NCc1cccnc1 8625680 ZVRGBTQNJDYHBD-UHFFFAOYSA-N 207.277 1.681 0 50 BDAA C[C@@H]1CNCCN1C(=O)OC(C)(C)C 2386541 DATRVIMZZZVHMP-MRVPVSSYSA-N 200.282 1.215 0 50 BDAA in-vitro CCOC(=O)COc1cccc(O)c1C(C)=O 3201305 ZUEVKJQHAFAWHZ-UHFFFAOYSA-N 238.239 1.537 0 50 BDAA CC(C)(Nc1ccccn1)C(=O)NC1CC1 1875300476 DSHFWTUBEWKGOE-UHFFFAOYSA-N 219.288 1.551 0 50 BDAA CC(C)(C)OC(=O)NC12CCC(CO)(C1)C2 306145903 VDPHCLFRJYHLKD-UHFFFAOYSA-N 227.304 1.816 0 50 BDAA CC[C@]12C[C@H]1CN(C(=O)CCc1cnccn1)C2 1772804838 FPVHLUCGRPYCAH-SMDDNHRTSA-N 245.326 1.668 0 50 BDAA CC1(C)C[C@H](CCc2n[nH]c(S)n2)C(=O)O1 18125908 PNVRGYHEPQYAHM-LURJTMIESA-N 241.316 1.368 0 50 BDAA CC[C@@H](C)Nc1nc(N)nc(Cl)n1 2516863 VMYDDULRGBGGBN-SCSAIBSYSA-N 201.661 1.318 0 50 BDAA in-vitro COC(=O)c1ccc2[nH]cc(C=O)c2c1 2558207 UGLRSYDAOVKFIJ-UHFFFAOYSA-N 203.197 1.767 0 50 BDAA in-vitro O=C(c1cnn[nH]1)N(CC1CC1)C1CCC1 330072776 ZHKHLCFEQYGNGJ-UHFFFAOYSA-N 220.276 1.209 0 50 BDAA COc1ccc([C@H](N)CO)cc1Cl 12404640 CBAZHIJEXPNXOM-MRVPVSSYSA-N 201.653 1.341 0 50 BDAA in-vitro OCCN1C[C@H](O)C[C@H]1c1ccc(F)c(F)c1 253395455 TWYPRYRUPUGXBR-SKDRFNHKSA-N 243.253 1.065 0 50 BDAA CCOC(=O)c1cc2c(Cl)ncnn2c1 30678417 IBMTWUNSKPQWQV-UHFFFAOYSA-N 225.635 1.559 0 50 BDAA in-vitro C[C@]1(C(=O)O)C[C@H]2CC[C@H]1CC21OCCO1 1857784124 AXZISLYXWOCQPY-NGZCFLSTSA-N 226.272 1.640 0 50 BDAA OC[C@]12C[C@H]1CCN(Cc1ccccc1)C2 138666021 HTLIMZCYFUKFSI-ZIAGYGMSSA-N 217.312 1.891 0 50 BDAA C[C@@H]1NC(=O)CC[C@H]1Nc1ccnc(C2CC2)n1 281657101 OFHSHAMJJTZNIZ-WCBMZHEXSA-N 246.314 1.433 0 50 BDAA CN1C[C@@H](N[C@H]2CCCC23CCC3)CCC1=O 334758386 VGUFKMOKHKCAIV-RYUDHWBXSA-N 236.359 1.920 0 50 BDAA C1CN(Cc2noc(C3CC3)n2)C[C@@H](C2CC2)O1 375330928 DVJNGWSKRSSWNJ-NSHDSACASA-N 249.314 1.558 0 50 BDAA O=C(O)[C@@H]1CC(=O)n2c(nc3ccccc32)S1 180602 FEOQRAMWJJLXDP-QMMMGPOBSA-N 248.263 1.626 0 50 BDAA O[C@@H]1CCCN(Cc2ccc(F)cc2)C1 199540 MMZLQAIKSJRDIW-GFCCVEGCSA-N 209.264 1.782 0 50 BDAA Cc1cccc(C)c1OCC(=O)NC1CC1 615576 BMTLQGHMOTYZMQ-UHFFFAOYSA-N 219.284 1.961 0 50 BDAA CSc1cccc(NC(=O)c2nc[nH]n2)c1 1096531 MHUIMBVONDGQKL-UHFFFAOYSA-N 234.284 1.779 0 50 BDAA CCCCCCOC(=O)CCC(=O)CN 1554392 RYQOILLJDKPETL-UHFFFAOYSA-N 215.293 1.418 0 50 BDAA fda CCOC(=O)[C@@H]1CC[C@H]2CCCCN2C1=O 1641329 LVUMZRALTVHCSE-NXEZZACHSA-N 225.288 1.341 0 50 BDAA CCS(=O)(=O)Nc1ccc(OC)cc1OC 3991740 YTFICGHPJHRYLH-UHFFFAOYSA-N 245.300 1.465 0 50 BDAA CC1(C)C[C@H]1CN[C@H]1CCCS(=O)(=O)C1 223812726 FJHMEZCFJVAXAZ-UWVGGRQHSA-N 231.361 1.199 0 50 BDAA COC(=O)C[C@@H]1CC(c2ccc(O)cc2)=NO1 100067972 AIXMJTYHQHQJLU-JTQLQIEISA-N 235.239 1.448 0 50 BDAA in-vitro CC(C)(C)OC(=O)N[C@@H]1CC[C@H]2C[C@]21C(=O)O 250593911 OLDOQXPRLNCEGU-SXMVTHIZSA-N 241.287 1.764 0 50 BDAA COC(=O)c1ccc2c(c1)C(=O)CCO2 65731467 LVJGGWLNOHXSKZ-UHFFFAOYSA-N 206.197 1.438 0 50 BDAA Cc1cc2c(cc1-n1cnnc1)OCO2 65384414 SLDRTXKCWGKVNP-UHFFFAOYSA-N 203.201 1.304 0 50 BDAA CCOC(=O)[C@H](C)N1C[C@H](C2CC2)O[C@H](C)C1 328588763 OSFXFTNHHMORHX-JFGNBEQYSA-N 241.331 1.437 0 50 BDAA NS(=O)(=O)c1cc2cc(Cl)ccc2o1 131902624 DRLIRRGXJQTTGP-UHFFFAOYSA-N 231.660 1.734 0 50 BDAA COC(=O)c1ccc(-c2ccccc2)[nH]c1=O 34300593 MBLJEDHEHVKHTH-UHFFFAOYSA-N 229.235 1.829 0 50 BDAA CCc1c[nH]c(S[C@@H](C)C(=O)OC)n1 129027462 KMHBCBLVWMLASO-LURJTMIESA-N 214.290 1.626 0 50 BDAA Cc1cc(N2C[C@H](C)C[C@@H](C(=O)O)C2)ncn1 263204749 MVXPAKPUMPGKRX-PSASIEDQSA-N 235.287 1.332 0 50 BDAA OCc1cccc(CNCc2cncnc2)c1 222109361 QKVDVIBGJKDGMG-UHFFFAOYSA-N 229.283 1.259 0 50 BDAA O=C(O)CCCN1C[C@@H]2CCCC[C@H]2C1 175800258 WXOXAHKVTXCKLD-QWRGUYRKSA-N 211.305 1.973 0 50 BDAA NC[C@H]1CCN(Cc2ccncc2Cl)C1 84085839 XTIBMGMFXHFUOX-SECBINFHSA-N 225.723 1.516 0 50 BDAA Cc1cc(F)c(C(N)=O)cc1Br 238523543 IBLLJLOCHQMQTR-UHFFFAOYSA-N 232.052 1.996 0 50 BDAA OCC1(c2cccc(Br)c2)COC1 95630826 IMAAKSOJJXIZMC-UHFFFAOYSA-N 243.100 1.709 0 50 BDAA Cc1cc(N2CCNCC2)nc2ccccc12 95067845 LCRABWZMGNEZJV-UHFFFAOYSA-N 227.311 1.953 0 50 BDAA in-vitro C[C@H](C(=O)N1CCC[C@@H]1C(=O)O)c1cccnc1 237408249 DEEFIDSIQKPVOF-GXSJLCMTSA-N 248.282 1.261 0 50 BDAA CC(C)(C)OC(=O)NC[C@H]1CCCNCC1 95742868 VZWFLFITYZGQKZ-JTQLQIEISA-N 228.336 1.901 0 50 BDAA O=C(Cc1cncs1)N1CCC[C@H]1CF 294222213 WJGQICCHENZZGR-QMMMGPOBSA-N 228.292 1.646 0 50 BDAA Cc1nc([C@H](C)NC(=O)c2c(C)noc2C)n[nH]1 343355526 OOGQHNHDVSZRSV-LURJTMIESA-N 249.274 1.209 0 50 BDAA NC(=O)c1ccc(-c2cncc(O)c2)cc1 380481939 UPWNOXCUFDFTSN-UHFFFAOYSA-N 214.224 1.553 0 50 BDAA C[C@@H](C(=O)Nc1ncc[nH]1)n1cccc1 575444529 UTBHCUPOOLOPPO-QMMMGPOBSA-N 204.233 1.411 0 50 BDAA Cc1cncc(C(=O)N(C)CC2(C)COC2)c1 584900390 RTKFHQUNUGOXQW-UHFFFAOYSA-N 234.299 1.499 0 50 BDAA CC1(C(=O)NC(=N)NC(=O)c2ccccc2)CC1 675072763 LIYHDCFNXGKANK-UHFFFAOYSA-N 245.282 1.267 0 50 BDAA C[C@H]1CCCN(C(=O)c2cnc(N)s2)CC1 584895656 FYJMAPNAAJDISR-QMMMGPOBSA-N 239.344 1.988 0 50 BDAA C[C@@H]1CCN(C(=O)OC(C)(C)C)CC[C@H]1N 97759035 LXHKJNUHNLXPDI-NXEZZACHSA-N 228.336 1.981 0 50 BDAA in-vitro COc1ccc(CONC(=N)CCO)cc1 408525245 RIHHMUZLONTZBJ-UHFFFAOYSA-N 224.260 1.076 0 50 BDAA CN(c1ncc(F)cn1)[C@H]1CCSC1 270153531 ICBOUGJCQFLQAM-QMMMGPOBSA-N 213.281 1.557 0 50 BDAA CCc1nsc(N(C[C@@H](C)O)C2CC2)n1 585091364 YRMGHSGNZKQBCI-SSDOTTSWSA-N 227.333 1.450 0 50 BDAA CSCCCC(=O)Nc1cnns1 188701292 SCRAOLMNUFQECH-UHFFFAOYSA-N 217.319 1.620 0 50 BDAA NC(=O)[C@H]1CCCN1C(=O)C[C@H]1C=CCCC1 189097718 BPSIEBTZHFRHCC-WDEREUQCSA-N 236.315 1.209 0 50 BDAA OCc1c(F)c(F)c(CO)c(F)c1F 393150 SDHKGYDQOGCLQM-UHFFFAOYSA-N 210.126 1.228 0 50 BDAA in-vitro C=CC(=O)N[C@@H]1CCN(c2cccc(C)c2)C1 1875368084 PABKGDRVNNFKHJ-GFCCVEGCSA-N 230.311 1.876 0 50 BDAA C[C@@H](CN)N(C)C(=O)c1coc2ccccc12 135235611 UUWHDDJLQOIJJH-VIFPVBQESA-N 232.283 1.852 0 50 BDAA Cn1nc(C(F)(F)F)c(Cl)c1CN 144082992 LWFKVEUCRIHMDW-UHFFFAOYSA-N 213.590 1.551 0 50 BDAA C[C@@H]1CC[C@H](NC(=O)OC(C)(C)C)CN1 32914997 NNMBHCRWGGSRBE-BDAKNGLRSA-N 214.309 1.652 0 50 BDAA in-vitro CNc1ccc(I)cn1 34428703 JVPWDCQJEJGUST-UHFFFAOYSA-N 234.040 1.728 0 50 BDAA COc1ccc(/C=C(\CC(=O)O)C(=O)O)cc1 12369023 HZRZZPNSLQASGS-RMKNXTFCSA-N 236.223 1.638 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@H]2COC(=O)[C@@H]2C1 200301573 FLBVYWSEVCIARF-DTWKUNHWSA-N 241.287 1.416 0 50 BDAA Cc1ccccc1C(=O)N1CCCC[C@@H]1CO 29301 SXOHZCISRVDPKZ-GFCCVEGCSA-N 233.311 1.982 0 50 BDAA Cn1cnnc1[C@H]1CN(C2CCCC2)CCO1 328628259 HBYWURHHKSOKJB-LLVKDONJSA-N 236.319 1.131 0 50 BDAA C=CC(=O)Nc1cc(-c2nccn2C)no1 820437563 XJCAOGVFZXYKBA-UHFFFAOYSA-N 218.216 1.200 0 50 BDAA Cc1nc(=NC(=O)[C@@H]2[C@@H]3CCC(F)(F)[C@@H]32)o[nH]1 1875306331 AIHVHDVUTUAYRP-XVMARJQXSA-N 243.213 1.030 0 50 BDAA Cc1cnc(CN2C[C@H]3CCC[C@@]3(N)C2)nc1 903769553 JDDXAAPQQXNIJG-DGCLKSJQSA-N 232.331 1.098 0 50 BDAA O=C1CSCc2nc3ccccc3n21 184660 RIMXTKZHYCADLX-UHFFFAOYSA-N 204.254 1.923 0 50 BDAA c1cc2c(cc1CNC[C@H]1CCCO1)OCO2 299710 GSKKKMLEVJZIAD-LLVKDONJSA-N 235.283 1.684 0 50 BDAA CC(C)NC[C@@H](O)COc1ccccc1 374365 ONXLHKFGTDDVLQ-LLVKDONJSA-N 209.289 1.424 0 50 BDAA in-vivo COC(=O)[C@@H](C)NC(=O)OCc1ccccc1 2508269 OMDVFTVXPVXANK-SECBINFHSA-N 237.255 1.474 0 50 BDAA CCOc1ccc2[nH]c(S(=O)(=O)O)nc2c1 6458637 ZJBCFDFJDUTQLB-UHFFFAOYSA-N 242.256 1.208 0 50 BDAA COc1cc(F)c(F)cc1CC(=O)O 12359258 UYEGFRSSHGRVJF-UHFFFAOYSA-N 202.156 1.601 0 50 BDAA CCCCC[C@@]1(C)NCCN2C(=O)CS[C@H]21 55158115 YCUZPMGVUVYLFU-NWDGAFQWSA-N 242.388 1.830 0 50 BDAA biogenic CC1CCN(CCNCc2cncn2C)CC1 112341058 YMOLZTYKMKYKOY-UHFFFAOYSA-N 236.363 1.242 0 50 BDAA CN1CCN(C(=S)NCc2ccccc2)CC1 2385465 FKHHRFNRWWHCBQ-UHFFFAOYSA-N 249.383 1.309 0 50 BDAA Cc1cnc(N[C@@H](C)C(=O)NC(C)(C)C)nc1 135519882 KENGIAYHLQWJNJ-VIFPVBQESA-N 236.319 1.500 0 50 BDAA Cc1cc(C)cc(NC(=O)CN2CCNCC2)c1 23291845 VAPDQXRGKIHVHW-UHFFFAOYSA-N 247.342 1.147 0 50 BDAA CCOC(=O)c1cc(OC)c(OC)cc1N 156501 SMICMEHDDWELMR-UHFFFAOYSA-N 225.244 1.463 0 50 BDAA in-vitro O=C1CCN(C(=O)CSc2ccccc2)N1 1402385 UNVHGSAHRIPJEL-UHFFFAOYSA-N 236.296 1.042 0 50 BDAA CC[C@H](C)OCc1nc([C@H]2CCOC2)no1 151794064 OFTCZGWKAKXDNR-IUCAKERBSA-N 226.276 1.889 0 50 BDAA CN(C)C(=O)CN[C@@H]1CCc2ccccc2OC1 328586413 PYERZTQAZUJEMW-GFCCVEGCSA-N 248.326 1.058 0 50 BDAA CCC[C@@H](N)C(=O)OCc1ccccc1 34856084 WPAVHKMJWQCKLE-LLVKDONJSA-N 207.273 1.857 0 50 BDAA O=C(O)c1cccc(/C=C/c2nc(=O)cc[nH]2)c1 126451888 JIZNZNQAXUOPKK-SNAWJCMRSA-N 242.234 1.639 0 50 BDAA CC1(C)CN(S(=O)(=O)C2CC2)[C@H]2CCC[C@@H]21 334376657 FHSKGCIHIWUGLN-QWRGUYRKSA-N 243.372 1.989 0 50 BDAA C[C@@H](NC(=O)C1CC(=O)C1)C(C)(F)F 334633336 CTOFEVQWWIDOKJ-RXMQYKEDSA-N 205.204 1.125 0 50 BDAA CN1CC[C@@]2(CCN(C(=O)N[C@@H]3CC34CC4)C2)C1 335134308 DGXPYSOEJYDSRV-DGCLKSJQSA-N 249.358 1.276 0 50 BDAA Cc1ccc(CC(=O)N2CC(CF)C2)cc1 335222727 UORIPTZLQXEVHA-UHFFFAOYSA-N 221.275 1.965 0 50 BDAA CN(Cc1cnnn1C)c1ccc(F)cc1 289910111 NTEYREFAOWDCLG-UHFFFAOYSA-N 220.251 1.591 0 50 BDAA C/C=C1/CN(Cc2ccc(OC)cc2)C1=O 225185362 GOUKUVRIPQHLKB-JYOAFUTRSA-N 217.268 1.984 0 50 BDAA COc1ccc(-c2cc(N)nc(N)c2)cc1 143730350 FFWZKNWCBOUZJP-UHFFFAOYSA-N 215.256 1.922 0 50 BDAA CC(C)Cc1cc(C(=O)NC2CC2)cc(O)n1 183410235 XONCQYYOJSFBQR-UHFFFAOYSA-N 234.299 1.878 0 50 BDAA O=C(O)c1cncc(-c2cccc3c2OCC3)n1 534661404 NRFDBGOLDJWFDB-UHFFFAOYSA-N 242.234 1.777 0 50 BDAA C[C@@H]1C(=O)Nc2ccc([S@](=O)O)cc21 675062609 YJRPKUQQLKFVAN-YFKPBYRVSA-N 211.242 1.323 0 50 BDAA NCC[C@@H]1CN(CCCC(F)(F)F)CCO1 687747138 VLHNJBQQKMSQEU-SECBINFHSA-N 240.269 1.379 0 50 BDAA COc1nc(OC)c(OC)c(C(=O)O)c1Cl 78494340 OYXIUWKKALTRAS-UHFFFAOYSA-N 247.634 1.459 0 50 BDAA in-vitro O=C(O)c1ccc(Cn2nnc(C3CC3)n2)cc1 564445142 ZOGKQUHWNWVLPK-UHFFFAOYSA-N 244.254 1.297 0 50 BDAA C=C=CCNS(=O)(=O)C[C@@H]1CCO[C@@H](C)C1 1616037098 BUMMWQRSKAMZKR-WDEREUQCSA-N 245.344 1.062 0 50 BDAA COc1ncccc1CN1CCC[C@@H]1C1(O)CC1 1772814931 AFGRDXLQDWTCGK-GFCCVEGCSA-N 248.326 1.580 0 50 BDAA CNS(=O)(=O)c1cc(C)c(F)cc1Cl 153621564 XHVGZTZJVGBTRC-UHFFFAOYSA-N 237.683 1.696 0 50 BDAA CC(C)Oc1ccc([C@@H](N)CC(=O)O)cc1 62809 GQJOHIGVBBGCRS-NSHDSACASA-N 223.272 1.948 0 50 BDAA biogenic,in-vitro Oc1nc2ccccc2nc1N1CCOCC1 8829670 XGIHSLWERDNSQU-UHFFFAOYSA-N 231.255 1.172 0 50 BDAA in-vitro O=C(O)c1cc2c(F)cc(F)cc2[nH]c1=O 130114029 XJGFLKVTRHHAHA-UHFFFAOYSA-N 225.150 1.505 0 50 BDAA C[C@H](ONC(=O)[C@@]12COC[C@@H]1C2)c1ccncc1 1875297898 HZXMLBSQDQBBJW-GAFUQQFSSA-N 248.282 1.227 0 50 BDAA COC(=O)c1cccc(C2=CCNCC2)c1 148966161 BNHSEHVUDILCBF-UHFFFAOYSA-N 217.268 1.850 0 50 BDAA CCOC(=O)c1c[nH]c2cccnc2c1=O 33369633 GVNBUTFPNJRLQV-UHFFFAOYSA-N 218.212 1.100 0 50 BDAA in-vitro c1cc(N2CCNCC2)c2sccc2n1 203966717 VTNFLAXAYXFTFH-UHFFFAOYSA-N 219.313 1.706 0 50 BDAA Cc1cncc(N2CCC[C@@H](C(=O)O)C2)n1 14989029 TTWSTFTZNIMXTA-SECBINFHSA-N 221.260 1.086 0 50 BDAA in-vitro CN1CC[C@@H]2C(=O)c3ccccc3[C@H]2C1 247960343 DEWPKQVFBAGMSI-NWDGAFQWSA-N 201.269 1.918 0 50 BDAA in-vitro C=CC(=O)N1CC[C@H](C(N)=O)c2ccccc21 820436886 QXBIEZXZIFGJRT-JTQLQIEISA-N 230.267 1.178 0 50 BDAA CCc1cc(C(=O)N=[S@@](C)(=O)CC)n(C)n1 925863080 HDEXVXFPYIWSNB-INIZCTEOSA-N 243.332 1.240 0 50 BDAA Cc1ccc([C@H](C)C(=O)Nc2cnn[nH]2)o1 935596696 QKYWFJBHLCOBJE-ZETCQYMHSA-N 220.232 1.448 0 50 BDAA O=C(Nc1ccns1)N1C[C@@H]2C[C@@H](O)[C@H]1C2 1875296262 NGDSVHYTIPYPAI-XLPZGREQSA-N 239.300 1.130 0 50 BDAA C[C@@H]1C[C@H](c2nc(-c3cc[nH]n3)no2)CCO1 1775987904 AWRFUOCCDAQWMX-HTQZYQBOSA-N 234.259 1.742 0 50 BDAA C=CC(=O)N[C@@H](C)[C@H](O)c1ccc(C)cc1 1776003343 KHSJAEPGQBJFSE-GWCFXTLKSA-N 219.284 1.719 0 50 BDAA C[C@@H]1CN(C)C(N2CCC3(CCC3)C2)=N1 1776004322 QPDVROJMHOWSLT-SNVBAGLBSA-N 207.321 1.552 0 50 BDAA CCc1ccc(CN2C[C@@H](C(=O)O)CC2=O)nc1 65468857 ZODKBGIBHWHHNR-JTQLQIEISA-N 248.282 1.077 0 50 BDAA CCN1CCC(NC2CC(F)(F)C2)CC1 335604827 RQXPYRSGVJYBJZ-UHFFFAOYSA-N 218.291 1.858 0 50 BDAA COc1ccc(NC(=O)[C@H](C)NC2CC2)cn1 382986610 WFPSOEXMGFWUOB-QMMMGPOBSA-N 235.287 1.169 0 50 BDAA c1ccc2c(c1)C[C@@H](CN1CC[C@@H]3CNC[C@@H]31)O2 385198052 GOWWKLKLWGXHJJ-RDBSUJKOSA-N 244.338 1.284 0 50 BDAA CN1CCC(N(C)[C@@H]2CCSC2)CC1 757542 VGCCPBYPVNTBIK-LLVKDONJSA-N 214.378 1.518 0 50 BDAA CC(=O)OC[C@H]1CC=C(C)C[C@H]1C(=O)O 4760383 VNASBZVBLIPEBK-NXEZZACHSA-N 212.245 1.607 0 50 BDAA CCCNC(=O)c1ccc(N2CCOCC2)cc1 7505040 DGYPZTNNSHLZTF-UHFFFAOYSA-N 248.326 1.663 0 50 BDAA O=C1[C@H]2C=C[C@@H](C2)[C@@H]1[C@@]1(O)C[C@H]2C=C[C@H]1C2 101081741 KRJLSROHJJOJAS-LBICDKRYSA-N 216.280 1.705 0 50 BDAA COC(C)(C)C[C@H](C)NCCn1ccnc1C 310430908 RRDFIQWRGWFOOY-NSHDSACASA-N 239.363 1.985 0 50 BDAA COC(=O)c1ccc(CCNC(C)=O)cc1 25724840 NNHJGOJEUOUOFH-UHFFFAOYSA-N 221.256 1.152 0 50 BDAA CN1CCC(CNC(=O)CC2CC2)CC1 67895274 QLBXBQHMABSBNJ-UHFFFAOYSA-N 210.321 1.245 0 50 BDAA CCOCCCNc1ncccc1C(=O)NC 301365691 QDWXRHYZYCYNEF-UHFFFAOYSA-N 237.303 1.280 0 50 BDAA O=C(O)c1ccccc1NC(=O)[C@@H]1C[C@H]1C(=O)O 3135723 FMBZACSQAXLFGC-HTQZYQBOSA-N 249.222 1.044 0 50 BDAA CN(C(=O)C1CCC1)C1CCC(O)CC1 252516109 QDAVIBLIXMEPFX-UHFFFAOYSA-N 211.305 1.548 0 50 BDAA N[C@@H]1CCN(C(=O)[C@@H]2CSc3ccccc32)C1 147884941 LSFNDFDRUNIEDR-MWLCHTKSSA-N 248.351 1.436 0 50 BDAA O=Cc1cc(Br)cnc1F 38540340 MUYVOGAJRCBWCY-UHFFFAOYSA-N 203.998 1.796 0 50 BDAA CC(C)(C)[C@H](NC(=O)C1[C@H]2CCC[C@H]12)C(N)=O 151286667 XBJIVPLVMSIDDO-OYNCUSHFSA-N 238.331 1.049 0 50 BDAA CN(C)C(=O)Oc1ccc(C(=O)O)cc1 38478268 HWLJNIMQTJLYGZ-UHFFFAOYSA-N 209.201 1.445 0 50 BDAA Oc1cc(F)cc([C@@]2(O)C[C@H]3OC[C@@H](C2)O3)c1 79042126 JMYGBFCVBIBNMP-WOPDTQHZSA-N 240.230 1.254 0 50 BDAA CC(=O)[C@](C)(O)CN(C)Cc1cccc(F)c1 241316956 LWKNHECUJPITCG-CYBMUJFWSA-N 239.290 1.598 0 50 BDAA O=C(NCc1ccc(F)cn1)[C@@H]1CCCO1 336077304 JLJOQRLFDPBZOB-JTQLQIEISA-N 224.235 1.016 0 50 BDAA C[C@@H](C(=O)N(C)C)N1CCC(CF)CC1 336273994 BDVSYFAEPIRMNC-VIFPVBQESA-N 216.300 1.145 0 50 BDAA Cc1ccc(NC(=O)[C@@H](C)C(=O)O)c(O)c1 263546096 HAMHONNVCQJARM-SSDOTTSWSA-N 223.228 1.360 0 50 BDAA CC(C)(C)OC(=O)N1CC(F)(CF)C1 221761175 LIRXHHZHOTUWNP-UHFFFAOYSA-N 207.220 1.915 0 50 BDAA O=C(O)c1ccc([C@H]2CCCCN2)nc1 86003178 RZJLEDUQUYLGTF-SECBINFHSA-N 206.245 1.594 0 50 BDAA Cc1cc(O)nc2nc(N3CCCCC3)nn12 95117623 WEKXWAIZJJOUCN-UHFFFAOYSA-N 233.275 1.129 0 50 BDAA O=C(O)Cc1cc(OC(F)(F)F)ccn1 238688372 ANZGGCZSWFGJKR-UHFFFAOYSA-N 221.134 1.607 0 50 BDAA O=C(O)c1cc2c(s1)C[S@](=O)C2 238636469 CFWHWMPELVHFHM-GFCCVEGCSA-N 202.256 1.209 0 50 BDAA Nc1cc(-c2cncnc2)nc(N2CCCC2)n1 97675361 DBANOTJLZINZEN-UHFFFAOYSA-N 242.286 1.116 0 50 BDAA CN(CCC(C)(C)O)C[C@H]1CCN(C)C1(C)C 823690490 YLFHIRMBVLELPH-GFCCVEGCSA-N 242.407 1.810 0 50 BDAA CCOC(=O)c1nc(O)ccc1Br 47203056 RPYJORIDPWCWOY-UHFFFAOYSA-N 246.060 1.726 0 50 BDAA in-vitro Nc1nc2c(Br)cccn2n1 66054871 SUFKKFLJJMKVJJ-UHFFFAOYSA-N 213.038 1.074 0 50 BDAA in-vitro Cc1ccc(CC(=O)N2CCCC[C@@H]2CN)cn1 269224437 UCTGVVAYDNAAAE-CYBMUJFWSA-N 247.342 1.272 0 50 BDAA Cc1cscc1C(=O)N(CC(=O)O)C1CC1 86815033 XQAKWZXZTKNFCT-UHFFFAOYSA-N 239.296 1.746 0 50 BDAA CO[C@H](C)C(=O)N1CCCC[C@@H]1CCC(=O)O 169148580 SAXWQSZZEBGNSL-NXEZZACHSA-N 243.303 1.267 0 50 BDAA Cc1nc(=NCCCOC(C)C)nc2[nH][nH]cc1-2 585092860 QQYPXPFUYSYILK-UHFFFAOYSA-N 249.318 1.262 0 50 BDAA CCCCCOCC(=O)N1CC(COC)C1 585126600 CRLRNGBESURUMA-UHFFFAOYSA-N 229.320 1.298 0 50 BDAA CCc1nnc(Cn2nnc3c2CCCC3)o1 656492752 AATKAUBLDRBWLZ-UHFFFAOYSA-N 233.275 1.151 0 50 BDAA Cc1coc(C(=O)N2C[C@H](N)C3(CCC3)C2)c1 1615605856 KBOQPSVVGVXITB-NSHDSACASA-N 234.299 1.541 0 50 BDAA C[C@@H](Nc1ncnc2c1ncn2C)c1ncco1 1875270200 NNNIXMKMTRNNCM-SSDOTTSWSA-N 244.258 1.524 0 50 BDAA Cc1cccc(CNCC2(O)CCOCC2)c1C 112717100 SUAOHGHVBBRBHQ-UHFFFAOYSA-N 249.354 1.935 0 50 BDAA COc1ccc(OC)c(C(=O)O)c1OC 4798423 NSKSXYUOXAQHCH-UHFFFAOYSA-N 212.201 1.411 0 50 BDAA in-vitro Cc1ccc(C(N)=O)c(OCC2CC2)c1 123941313 IHZVSJJVABUDCJ-UHFFFAOYSA-N 205.257 1.883 0 50 BDAA Oc1cnc(Br)c(Cl)n1 146877654 DETUORWCDWYCHL-UHFFFAOYSA-N 209.430 1.598 0 50 BDAA in-vitro CCCCN1C(=O)CC[C@H]1CCNCCOC 11783353 KVGSYFSJCGEXHP-LBPRGKRZSA-N 242.363 1.404 0 50 BDAA CN(C)CCCNC(=S)NC1CCCC1 2855414 JGIIGXORSMPSHJ-UHFFFAOYSA-N 229.393 1.345 0 50 BDAA Cc1ncc(Br)cc1C(=O)O 12958671 WOVLKYARFQYAMN-UHFFFAOYSA-N 216.034 1.851 0 50 BDAA in-vitro Cc1cc(-c2nnc([C@H]3CCCOC3)o2)nn1C 886031080 JVUGKQLGARMLRW-VIFPVBQESA-N 248.286 1.673 0 50 BDAA OCC[C@@H]1CCC[C@H]1Nc1nccn2cncc12 893283245 QUXNYHKJKJZVEA-WDEREUQCSA-N 246.314 1.692 0 50 BDAA C[C@H]1CC[C@@H](C(=O)O)CN1C(=O)c1cccnc1 263485868 HIXZCIWLKQWVKV-GXSJLCMTSA-N 248.282 1.407 0 50 BDAA CC1(C(=O)NCc2cccc(F)c2)CNC1 335010679 KCFXTYRCIJJVDI-UHFFFAOYSA-N 222.263 1.051 0 50 BDAA CCC1(N)CCN(C(=O)c2cocc2C)CC1 714754012 LOPVUFVIAUWVFN-UHFFFAOYSA-N 236.315 1.932 0 50 BDAA O=C(NCCc1cnn[nH]1)c1ccc(Cl)o1 735213732 WZJJZOVNKJZVIZ-UHFFFAOYSA-N 240.650 1.024 0 50 BDAA O=C([C@@H]1C[C@@H]2C[C@@H]2C1)N1CCC[C@@H]2C[C@@]21C(=O)O 923148286 LPGSFRFPAFWELF-SLVJWFQDSA-N 249.310 1.498 0 50 BDAA OCC12CNCC(Cc3ccccc3)(C1)C2 2325872204 MBOSLLRLSZULOC-UHFFFAOYSA-N 217.312 1.591 0 50 BDAA COC(=O)CC[C@@]1(C(=O)OC)CC2(CC2)N=N1 4686430 BEVLZDHMHMPEHQ-NSHDSACASA-N 240.259 1.240 0 50 BDAA biogenic,in-vitro c1cnc2nc(NC[C@@H]3CCCO3)ccc2n1 111140916 ZTDNOJABWZMHSB-VIFPVBQESA-N 230.271 1.616 0 50 BDAA CCc1ccc(N2C[C@H](C(=O)NC)CC2=O)cc1 444072 OAIWJGHNYOAKDP-LLVKDONJSA-N 246.310 1.348 0 50 BDAA CCN1CCn2c(nnc2-c2ccc(C)o2)C1=O 2356159441 AMIZIFDIMYTKGC-UHFFFAOYSA-N 246.270 1.322 0 50 BDAA NC1CCN(C(=O)c2cccs2)CC1 4299056 ZSOZXVDAAMDHHK-UHFFFAOYSA-N 210.302 1.311 0 50 BDAA Cc1cccc(CN2CCC(C(N)=O)CC2)c1 4989163 GJBBRVSFZUVHOU-UHFFFAOYSA-N 232.327 1.692 0 50 BDAA C[C@@H](C(=O)O)N1C(=O)Cc2ccccc21 8306768 HJECHQFTTGWUQW-ZETCQYMHSA-N 205.213 1.049 0 50 BDAA CCCC[C@]1(C)NCCN2C(=O)CS[C@@H]21 55502004 IQFCOMPTRVPQIV-MNOVXSKESA-N 228.361 1.440 0 50 BDAA biogenic CC[C@H](c1nc(C2CC2)n[nH]1)n1cccn1 65407469 FKBZISHAUBRPHD-SECBINFHSA-N 217.276 1.878 0 50 BDAA O=C1OCC[C@H]1CCc1nc(C2CC2)n[nH]1 65435130 YQNUJZJCLMXDDQ-MRVPVSSYSA-N 221.260 1.178 0 50 BDAA C[C@@H]1CC(C)(C)C[C@@](CO)(N[C@H]2CCOC2)C1 305810354 ISXRRZWMZDCOAD-DYEKYZERSA-N 241.375 1.942 0 50 BDAA Cc1cc(N(C)CCO)nc(-c2ccccc2)n1 65397663 QCHKNSYQBLBYDZ-UHFFFAOYSA-N 243.310 1.881 0 50 BDAA O=C(O)c1ccnc(-n2cnc(Cl)n2)c1 407947220 DVEFJLNQCXRVAH-UHFFFAOYSA-N 224.607 1.014 0 50 BDAA CCOC(=O)C(=O)c1ccc2c(c1)CCO2 31829574 XRQKMGXVZPINMK-UHFFFAOYSA-N 220.224 1.367 0 50 BDAA CSCC[C@H](Nc1ncccn1)C(=O)O 31775780 NVBBOWJRDCEIAQ-ZETCQYMHSA-N 227.289 1.095 0 50 BDAA biogenic CSc1nc(N)nc(-c2cccnc2)n1 76672 BEQXEURXEHAMQN-UHFFFAOYSA-N 219.273 1.238 0 50 BDAA in-vitro Cc1nc(N)ncc1C(=O)Nc1ccccc1 1402466 HZJRNNVBBUEJPR-UHFFFAOYSA-N 228.255 1.620 0 50 BDAA CCN(CC)C(=O)[C@@H]1CC(=O)O[C@]1(C)CC 4784800 IYUVUJJONNFBFU-JOYOIKCWSA-N 227.304 1.587 0 50 BDAA COC(=O)CC[C@H]1C[C@H]1CCC(=O)OC 39617968 UMDKUJHBADQUKF-DTORHVGOSA-N 214.261 1.529 0 50 BDAA C=CC(=O)N1CCC[C@@H](OCC(F)(F)F)C1 820436736 KUHGVAKEPAFYLM-MRVPVSSYSA-N 237.221 1.742 0 50 BDAA CN(C)C1=NC(=O)[C@@H](c2ccccc2)S1 71774202 FLCLWJHXLHOEJA-SECBINFHSA-N 220.297 1.919 0 50 BDAA C[C@@H](F)CCN1CC[S@](=O)CC1(C)C 334394757 BHQDSFYMSVFHDP-OTYXRUKQSA-N 221.341 1.577 0 50 BDAA O=C(N[C@@H]1CCCC[C@H]1F)N1CCCO1 335512700 SHDPURXZQPUTRD-RKDXNWHRSA-N 216.256 1.614 0 50 BDAA CCCc1nnc(NC(=O)[C@@H](C)C(=O)O)s1 263074419 GZWLAVHNIDZMSK-RXMQYKEDSA-N 243.288 1.150 0 50 BDAA COc1cccc(-c2cnc(C(=O)O)nc2)c1 221829924 RKZWFUISLAHCJK-UHFFFAOYSA-N 230.223 1.850 0 50 BDAA CCCOCCNC(=O)c1n[nH]c(C)c1Cl 426556077 XFJSKWGVPBOBRK-UHFFFAOYSA-N 245.710 1.528 0 50 BDAA C[C@H](Oc1ccccc1-c1ccnn1C)C(N)=O 426409125 ARMIOWTYSISSBA-VIFPVBQESA-N 245.282 1.340 0 50 BDAA CC(C)(O)c1cncc(-c2ccc(=N)[nH]c2)c1 426549223 WCLUOJFYVSFHGP-UHFFFAOYSA-N 229.283 1.784 0 50 BDAA Cc1ccc2[nH]nc(C(=O)N3CC[C@H](N)C3)c2c1 237863848 KZFFTCMKAYPCAI-VIFPVBQESA-N 244.298 1.045 0 50 BDAA O=C([C@@H]1CCCOC1)N1C[C@H]2[C@H]3CC[C@@H](C3)[C@H]21 245344026 WYWZXCZRUARELI-IEECTRCBSA-N 235.327 1.670 0 50 BDAA COC(=O)Cc1cc(OC)cc(F)c1F 259905721 FLOZLHOYHSTVNX-UHFFFAOYSA-N 216.183 1.689 0 50 BDAA O=C(N[C@@H]1CC[S@](=O)C1)[C@H]1C[C@@H]1C1CCC1 252516290 RHPBJASQDKWFQQ-UDKBDQPSSA-N 241.356 1.060 0 50 BDAA CC(C)C(=O)ON1C(=O)c2ccccc2C1=O 143866398 RHRVSKAAIXMYLC-UHFFFAOYSA-N 233.223 1.397 0 50 BDAA O=C(O)[C@@H]1[C@H]2CC[C@H]3[C@@H](CC[C@H]21)[C@@H]3C(=O)O 828468269 VFVZTBGESJUMCY-IZYATODESA-N 224.256 1.454 0 50 BDAA CCCc1cnc(N2C[C@H]3[C@@H](C2)[C@@H]3C(=O)O)nc1 584899188 PXCHPARBEVQNPA-URLYPYJESA-N 247.298 1.196 0 50 BDAA Cc1nc(=N[C@@H](C)c2ncccc2F)s[nH]1 408522966 FQFZPVFDUVKZFN-LURJTMIESA-N 238.291 1.976 0 50 BDAA C/C=C(\C)C(=O)O[C@@H](C)CCN1CCCC1=O 222008182 XAHMZTGLILZVSD-INJWIWPUSA-N 239.315 1.897 0 50 BDAA CCSCC[C@H](C)NC(=O)c1cncnc1 274016255 VOSXWTYDBFQUFD-VIFPVBQESA-N 239.344 1.738 0 50 BDAA O=C(Cc1ccco1)NOCc1cccnc1 746937884 QEODYSJYJYPSJZ-UHFFFAOYSA-N 232.239 1.465 0 50 BDAA CCOC1(C(=O)O)CN(C(=O)OC(C)(C)C)C1 725448507 VLBJFRXQQPRLMV-UHFFFAOYSA-N 245.275 1.097 0 50 BDAA C=CC(=O)NCc1oc(CCC)nc1C 1353214327 BKIJSYDSILRCKW-UHFFFAOYSA-N 208.261 1.738 0 50 BDAA CS(=O)(=O)c1cc(Cl)ccc1C(=O)O 154105 VACSKKVZIVNUDP-UHFFFAOYSA-N 234.660 1.442 0 50 BDAA in-vitro CN(CC(=O)O)C(=O)OCc1ccccc1 402355 CBWFTZNMONHKNZ-UHFFFAOYSA-N 223.228 1.340 0 50 BDAA in-vitro COc1ccc2[nH]c(=O)c(C(=O)O)cc2c1 874065 UQSQHYZKZYCWPQ-UHFFFAOYSA-N 219.196 1.235 0 50 BDAA in-vitro Cc1c(CNC(=O)N(C)CC2CC2)cnn1C 122263897 OECLINYWGLRJTG-UHFFFAOYSA-N 236.319 1.280 0 50 BDAA COc1ccc(-c2noc([C@H](C)N)n2)cc1OC 8729139 HRQXSLMHBPRPBY-ZETCQYMHSA-N 249.270 1.774 0 50 BDAA in-vitro CCOC(=O)c1csc2c1CNCC2 259522578 SKVPNYDBNVBCPK-UHFFFAOYSA-N 211.286 1.571 0 50 BDAA O=C(CN1CCCC1)NCCc1ccccc1 13323260 SOSBPTXPFSUWJP-UHFFFAOYSA-N 232.327 1.441 0 50 BDAA COCC(=O)OCc1cc2ccccc2[nH]c1=O 5218856 BCZBPPDTCHZGEP-UHFFFAOYSA-N 247.250 1.218 0 50 BDAA CCOC(=O)[C@@H](C)n1nnc2ccccc21 5325953 ASDAJLFZUMJGHM-MRVPVSSYSA-N 219.244 1.555 0 50 BDAA COC(=O)c1ccc(CNC(C)=O)cc1 12847193 AQBLWRHHNAOLQO-UHFFFAOYSA-N 207.229 1.109 0 50 BDAA CCS(=O)(=O)c1ccc(OC)c(N)c1 393829 XDLWNEUYUGKDTC-UHFFFAOYSA-N 215.274 1.071 0 50 BDAA in-vitro CN1CCN(c2ccc(F)cc2N)CC1 2538785 MEVYGYSJGBINCG-UHFFFAOYSA-N 209.268 1.160 0 50 BDAA in-vitro CCOC(=O)[C@@]1(Cc2ccncc2)CCCNC1 2513087 UHEMKEWUSZCAAU-CQSZACIVSA-N 248.326 1.557 0 50 BDAA in-vitro Cc1ccc(C(=O)N2CCNCC2)cc1 2528775 TXMSANPYZMHGOE-UHFFFAOYSA-N 204.273 1.040 0 50 BDAA in-vitro COC(=O)[C@H]1CC(=O)N(c2cccc(C)c2)C1 22124479 WSDIOOXYCRWHKW-JTQLQIEISA-N 233.267 1.521 0 50 BDAA in-vitro C/C=C/C(=O)N1CCC(Cc2ncon2)CC1 1156121575 RCUAXDVWCBELJH-NSCUHMNNSA-N 235.287 1.427 0 50 BDAA CCc1cc(-c2cccnc2)n(-c2nc[nH]n2)n1 1875334766 DEBFENQGVQWQOJ-UHFFFAOYSA-N 240.270 1.615 0 50 BDAA C=CC(=O)N[C@H]1CCc2cn(C(C)C)nc2C1 888102261 SMFCJCQEUAJPRZ-NSHDSACASA-N 233.315 1.624 0 50 BDAA NC1CCN(C(=O)CSC(F)(F)F)CC1 157589583 GSRUXGGJUPYGTP-UHFFFAOYSA-N 242.266 1.189 0 50 BDAA CCCOC[C@H]1CCN(C(=O)CSC)C1 584894654 VOCFSKPEZYOIHI-JTQLQIEISA-N 231.361 1.625 0 50 BDAA c1csc(N2CCC[C@@]3(CCNC3)C2)n1 534587861 FUOMNZJXAWACRK-NSHDSACASA-N 223.345 1.723 0 50 BDAA Cc1ccncc1[C@@]12CO[C@@H](C1)[C@@H]2C(=O)O 2325901373 BKGPEZUNWIEFOT-UMNHJUIQSA-N 219.240 1.131 0 50 BDAA COc1cccc([C@@H]2N[C@H](C(=O)O)CS2)c1 40418 TVACMXQCMBZPME-VHSXEESVSA-N 239.296 1.483 0 50 BDAA O=C(NCc1ccccc1)c1ccc[n+]([O-])c1 283890 SIBXGXOUSGYDAD-UHFFFAOYSA-N 228.251 1.250 0 50 BDAA O=C(Nc1ncnc2nc[nH]c12)c1ccccc1 343673 QQJXZVKXNSFHRI-UHFFFAOYSA-N 239.238 1.605 0 50 BDAA Cc1cccc(C(=O)N2CCN(C)CC2)c1 401862 RUZRTUMZFUOHHT-UHFFFAOYSA-N 218.300 1.383 0 50 BDAA COc1cc(CN(C)C)cc(C=O)c1O 6678092 IHWQMFVSZOJWES-UHFFFAOYSA-N 209.245 1.275 0 50 BDAA CCNS(=O)(=O)c1cc(C)c(C)cc1C 28463490 BQAMSKOOBHUOQQ-UHFFFAOYSA-N 227.329 1.910 0 50 BDAA CC[C@@H](O)CN1C(=O)CC(CC)(CC)C1=O 119226761 SOJHSASSGSBJMZ-SECBINFHSA-N 227.304 1.323 0 50 BDAA O=C(NC[C@H]1Cc2ccccc21)[C@H]1C[C@H]1C(=O)O 252434219 VGBIQGXZLIOSPU-ADEWGFFLSA-N 245.278 1.163 0 50 BDAA CCOc1cc(NC(C)=O)ccc1C(=O)OC 1387 GOVWOKSKFSBNGD-UHFFFAOYSA-N 237.255 1.830 0 50 BDAA biogenic,in-man CCOc1ccccc1C(=O)NC[C@@H]1CCCO1 437957 MQVPEHIKCWSWAG-NSHDSACASA-N 249.310 1.994 0 50 BDAA O[C@H]1CC[C@H](Nc2ncnc3nc[nH]c23)CC1 252705706 RBTBOOCDZFLHFK-ZKCHVHJHSA-N 233.275 1.068 0 50 BDAA Nc1cc(F)cc(Br)c1C(=O)O 258837501 SMRSKCPCQDQOAS-UHFFFAOYSA-N 234.024 1.869 0 50 BDAA CN(CC(F)F)C(=O)[C@@H](N)C(C)(C)C 158026050 GHHUFSGGTKLNLA-SSDOTTSWSA-N 208.252 1.083 0 50 BDAA O=C(O)CN1CCOC[C@@H]1c1ccccc1 218288346 ZFGKCXMUNLQAQD-LLVKDONJSA-N 221.256 1.145 0 50 BDAA O=C([C@H]1CCC[C@H](O)C1)N1CCC=C(F)C1 336503948 RBZRERARVXVGMX-ONGXEEELSA-N 227.279 1.623 0 50 BDAA Cc1cccnc1C[C@@H](C)Nc1ncncn1 220274343 ZAKKZEICEGZDED-SNVBAGLBSA-N 229.287 1.618 0 50 BDAA COc1ncccc1-c1ncc(F)c(N(C)C)n1 426599014 TZIBIQTWPUSOHA-UHFFFAOYSA-N 248.261 1.752 0 50 BDAA C[C@]12CCN(Cc3c[nH]cn3)C[C@H]1C2(F)F 298257285 LUOGBABCNTXCEW-ZJUUUORDSA-N 227.258 1.887 0 50 BDAA NNCc1cccc(OC(F)(F)F)c1 44682110 QJRVPVVWFCVSNK-UHFFFAOYSA-N 206.167 1.549 0 50 BDAA in-vitro COc1ccnc(NCc2nc(C)c(C)[nH]2)n1 1339814492 CDGNVNGNYYIXTB-UHFFFAOYSA-N 233.275 1.437 0 50 BDAA NC(=O)c1c(F)cncc1Br 71654881 CBKWWOPTBBELNC-UHFFFAOYSA-N 219.013 1.082 0 50 BDAA in-vitro CC1=CCN(C(=O)c2occc2C(=O)O)CC1 304207397 QORAAUVFRIQIGF-UHFFFAOYSA-N 235.239 1.770 0 50 BDAA O[C@H](CN[C@H]1CCCSC1)c1ccco1 163970229 YLSIFOSJOWRYNU-VHSXEESVSA-N 227.329 1.798 0 50 BDAA CNc1ccnc(Br)c1N 80441353 IRUUOKUGVROVDG-UHFFFAOYSA-N 202.055 1.468 0 50 BDAA in-vitro COCC[C@H](C)N[C@H]1CCCC[C@@H]1C(N)=O 195566512 PAQIWKVEZIUIDW-DCAQKATOSA-N 228.336 1.045 0 50 BDAA CC(F)(F)C1(C(=O)NC2CC3(C2)C[C@@H]3N)CC1 1614690609 DJTAANNZZXFKBO-KAIZJQOQSA-N 244.285 1.418 0 50 BDAA CCCCNC(=O)N(C)CCc1cnc[nH]1 1775987622 IZAIVTUJZVLZHL-UHFFFAOYSA-N 224.308 1.394 0 50 BDAA OC[C@]12C[C@H]1CN(CC=C(Cl)Cl)C2 851968436 NCSUYHYZJKLXJY-IONNQARKSA-N 222.115 1.620 0 50 BDAA c1ccc(CN2CC[C@H]3C[C@H]2CN3)cc1 307634489 PZFKWODVXQXDSY-STQMWFEESA-N 202.301 1.623 0 50 BDAA O=C(N[C@H]1CCN2CCCC[C@@H]12)c1cccnc1 229387127 YKHUYYKHWVFIQV-STQMWFEESA-N 245.326 1.438 0 50 BDAA COC[C@H](O)CCNc1cccc(C)n1 158289222 DQUVJVJXNZSIHV-SNVBAGLBSA-N 210.277 1.199 0 50 BDAA CC(C)(C)OC(=O)N1[C@@H](CCO)COC1(C)C 34522514 ZJICPKTZDLBRQH-VIFPVBQESA-N 245.319 1.741 0 50 BDAA in-vitro CC[C@H](C(=O)O)N1C(=O)COc2ccccc21 5185091 NKHFPPQOFJMSST-MRVPVSSYSA-N 235.239 1.275 0 50 BDAA O=C(O)c1nnn(-c2ccccc2F)c1C1CC1 11888059 NZOLNTQGSPIENN-UHFFFAOYSA-N 247.229 1.982 0 50 BDAA CNC(=O)[C@H](C)Oc1ccccc1Cl 12380554 DPKQDTZOFREGNW-ZETCQYMHSA-N 213.664 1.853 0 50 BDAA CC(C)(C)OC(=O)N1CCc2nc(N)ccc2C1 166992681 LVCYIRQQPQEBSD-UHFFFAOYSA-N 249.314 1.957 0 50 BDAA in-vitro C=CC(=O)N1[C@H]2CC[C@H]1CC(CCO)C2 1875369708 CDKINSLUQFRSGM-QWRGUYRKSA-N 209.289 1.324 0 50 BDAA Nc1nc(Cl)c(Cl)nc1C(=O)O 1591664 UFOUSHWZVOIJKK-UHFFFAOYSA-N 208.004 1.064 0 50 BDAA CNC(=O)N(C)c1nnc(C(F)(F)F)s1 2013511 BBJPZPLAZVZTGR-UHFFFAOYSA-N 240.210 1.333 0 50 BDAA in-vitro COCCCNC(=O)/C=C/c1ccccc1OC 2816978 XEYLZQXMRZMWNP-CMDGGOBGSA-N 249.310 1.861 0 50 BDAA Cn1c(=O)n(C)c2c(Br)nccc21 3122248 IXQBYLZZGNUOMD-UHFFFAOYSA-N 242.076 1.035 0 50 BDAA CCn1cc(Br)cc(F)c1=O 306751952 IFFWJDYSAANPNS-UHFFFAOYSA-N 220.041 1.770 0 50 BDAA CCn1nnnc1NCc1ccc(OC)cc1 8340050 RJYGCBNFJGLKRD-UHFFFAOYSA-N 233.275 1.314 0 50 BDAA CC(C)[C@H](CNCc1cncnc1)N1CCCC1 54767177 MSJXYQVNPPFRCJ-AWEZNQCLSA-N 248.374 1.687 0 50 BDAA CSc1nc2nccc(-c3cccnc3)n2n1 57530958 MIJKQQRQRJWIEU-UHFFFAOYSA-N 243.295 1.908 0 50 BDAA Cc1cnc(NC(=O)CCC(=O)O)s1 6731477 JGBLXWMMQNZTDF-UHFFFAOYSA-N 214.246 1.255 0 50 BDAA Cc1nc(CN[C@H](C)Cn2cccn2)cs1 35272302 YZHSFTPUCDSFQK-SECBINFHSA-N 236.344 1.826 0 50 BDAA Cc1nc(-n2cnnc2)ccc1-c1cc[nH]n1 67673989 VENCRUZSMWAMKQ-UHFFFAOYSA-N 226.243 1.361 0 50 BDAA CC(=O)Nc1nc2cc(C)ccc2n1C 71774218 CUZDYGQZXWQEDK-UHFFFAOYSA-N 203.245 1.840 0 50 BDAA CNC(=O)[C@@H](C)N1CCC[C@@H](C(F)(F)F)C1 229204203 QOIBZHLMNQQJER-HTQZYQBOSA-N 238.253 1.395 0 50 BDAA CCOC(=O)Cn1cc(Cl)c(C)n1 2505989 IRJUZYMBDRZTBA-UHFFFAOYSA-N 202.641 1.408 0 50 BDAA CC(C)n1nccc1[C@@H]1OCC[C@H]1C(=O)O 238850613 BZVRXMZLTBGXOZ-PSASIEDQSA-N 224.260 1.626 0 50 BDAA COCCCNC(=O)Nc1ccc(Cl)nc1 49203118 MCQQKNMHVQTJDT-UHFFFAOYSA-N 243.694 1.893 0 50 BDAA OC[C@@H](Nc1cnccn1)C1CCCC1 290927507 YIOBJKNYHDEQAU-SNVBAGLBSA-N 207.277 1.440 0 50 BDAA O=C(O)c1cccc([C@H]2CCCNC2)c1 82930078 QXTVCJWHSMRFIX-NSHDSACASA-N 205.257 1.852 0 50 BDAA CN(C)c1nc(-c2cccc3c2OCC3)nn1C 426544662 FZKRLKGCKLVESP-UHFFFAOYSA-N 244.298 1.483 0 50 BDAA c1nc(NC2CCNCC2)cc([C@H]2CCOC2)n1 426571488 LUPAORCAHQJBLN-JTQLQIEISA-N 248.330 1.144 0 50 BDAA CC(C)(C)OC(=O)NCC12CC(N)(C1)C2 230569673 TXIPPSCTYAERAQ-UHFFFAOYSA-N 212.293 1.393 0 50 BDAA CC[C@H](C)NC(=O)C(=O)N[C@H]1CCCC[C@H]1C 242697282 CYDHGRHMLIWNRZ-VWYCJHECSA-N 240.347 1.596 0 50 BDAA CO[C@@H](C(=O)N1C[C@H]2C[C@H]2C1)c1ccccc1 628506167 WXLLXJWIKWEMLE-FRRDWIJNSA-N 231.295 1.852 0 50 BDAA Cc1cc2c[nH]nc2cc1[C@H]1NCCC[C@H]1CN 757212118 LZUFYKYGKBUOOE-HZMBPMFUSA-N 244.342 1.871 0 50 BDAA C[C@@H]1C[C@@H]1C(=O)N1C[C@@H]2CN3CCCC[C@H]3[C@H]2C1 685939518 NFLYKUNPBFDIJV-QMVSFRDZSA-N 248.370 1.585 0 50 BDAA O=C(N[C@@]12COC[C@@H]1C2)c1cc2c(o1)CCCC2 1347785858 JYCZBEDDKCZLIT-HZMBPMFUSA-N 247.294 1.677 0 50 BDAA COc1cc(OC)c(Br)cn1 71864169 IRLDCGSNDXFFQH-UHFFFAOYSA-N 218.050 1.861 0 50 BDAA in-vitro CCOC(=O)C(Cl)(Cl)C(=O)CC 216155447 SEIDDURMNZXEFQ-UHFFFAOYSA-N 213.060 1.703 0 50 BDAA Cc1nccc(CNC(=O)[C@H]2CCCO[C@@H]2C)n1 189128200 QBWJSTYYOUSQDO-SKDRFNHKSA-N 249.314 1.216 0 50 BDAA C=CC(=O)NC[C@H]1CC[C@@H](C(F)(F)F)O1 722398216 LGHBJCGYCWWNKH-RQJHMYQMSA-N 223.194 1.399 0 50 BDAA O=C1c2ccccc2C(=O)N1Br 404762 MARXMDRWROUXMD-UHFFFAOYSA-N 226.029 1.593 0 50 BDAA in-vitro CC(=O)CSc1nnnn1-c1ccccc1 432633 FDXMSEVSSDFTDV-UHFFFAOYSA-N 234.284 1.343 0 50 BDAA in-vitro CCOC(=O)CC(=O)c1ccccc1OC 2243627 KROPYAVVJDXRPH-UHFFFAOYSA-N 222.240 1.831 0 50 BDAA in-vitro CC(C)NS(=O)(=O)c1cccc(C(=O)O)c1 2641093 KYDKEDOKJHAVBZ-UHFFFAOYSA-N 243.284 1.072 0 50 BDAA in-vitro Nc1cc(C(=O)O)ccc1C(F)(F)F 8698430 RVYKHFGOJJKVNB-UHFFFAOYSA-N 205.135 1.986 0 50 BDAA in-vitro Cc1ccc(C)c2c1NC(=O)[C@H]2CC(=O)O 19088381 SOSVVLLFFNVGFR-QMMMGPOBSA-N 219.240 1.814 0 50 BDAA in-vitro O=C(CCc1cccnc1)N[C@H]1C=CCC1 855418443 BQRFOXCRKNPOPS-LBPRGKRZSA-N 216.284 1.849 0 50 BDAA O=C(O)c1cc(Br)cn2ccnc12 30678393 XPFDJWFDQORPQO-UHFFFAOYSA-N 241.044 1.795 0 50 BDAA in-vitro CCOC(=O)CCNC(=O)OC(C)(C)C 34770510 PARMXQJJKOUVHS-UHFFFAOYSA-N 217.265 1.464 0 50 BDAA in-vitro Cc1nnc2n1CCN(C/C=C/C(C)C)CC2 11786535 NIBFCHILZKEPQI-SNAWJCMRSA-N 234.347 1.657 0 50 BDAA CC1(C)OC(=O)[C@H]2C(=O)O[C@]3(C)CC[C@H]1[C@H]2C3 12284753 BOGWRXDLEWNHCD-MRCNFZFLSA-N 238.283 1.670 0 50 BDAA biogenic CCOCCOCc1cccc(CN)c1 19390100 UMFOCJNRSNMLGY-UHFFFAOYSA-N 209.289 1.698 0 50 BDAA C[C@@H](OC[C@@H]1COc2ccccc2O1)C(=O)O 160493119 JYRPSTXKCHEJTB-RKDXNWHRSA-N 238.239 1.316 0 50 BDAA CC(C)(C)OC(=O)N1CCSC[C@H]1C(=O)O 2527120 CTDIKDIZNAGMFK-ZETCQYMHSA-N 247.316 1.424 0 50 BDAA in-vitro OC[C@H](Cc1cnc[nH]1)NCc1ccccc1 5124225 ARSAGVGSZLEXHZ-ZDUSSCGKSA-N 231.299 1.103 0 50 BDAA in-vitro C[C@@H]1CCC[C@@H](O[C@H](C)C(=O)NCC(=O)O)C1 237412234 BEVLLMAPQBPWET-OPRDCNLKSA-N 243.303 1.171 0 50 BDAA Cc1cc(C)cc(C(=O)N2CCNCC2)c1 12955439 BXUYOVDONWPZGB-UHFFFAOYSA-N 218.300 1.349 0 50 BDAA in-vitro c1ccc(CN2C[C@@H]3CCCN[C@@H]3C2)cc1 20286359 AFYZAHZKOFBVLE-UONOGXRCSA-N 216.328 1.870 0 50 BDAA in-vitro COC(=O)c1cc(C[C@@H]2CCCCN2)on1 260564809 GVRDKHVYENZRDG-QMMMGPOBSA-N 224.260 1.146 0 50 BDAA Cc1nn(C)cc1C(=O)N[C@@H]1C=CCCC1 157857439 PTSCKKNAFCFZOJ-SNVBAGLBSA-N 219.288 1.567 0 50 BDAA C=CC(=O)N1CC[C@H](n2cc(C)cn2)C1 952884435 FIKMRMPVAAZOSE-JTQLQIEISA-N 205.261 1.151 0 50 BDAA c1c[nH]c(=NC2C[C@@H]3CCC[C@H]3C2)cn1 1875288598 OCHAWUCRTFMTLO-UWVGGRQHSA-N 203.289 1.889 0 50 BDAA CCc1nc(Sc2ccncn2)n[nH]1 1875286330 OSABAEPHESLWNH-UHFFFAOYSA-N 207.262 1.308 0 50 BDAA CN(CC(C)(C)CN)c1ncnc2[nH]ccc12 420205755 OCIFUVFMKCXXOP-UHFFFAOYSA-N 233.319 1.379 0 50 BDAA CC1(C)CN(CC2CC(F)(F)C2)C[C@@H]1O 335596289 ILYXTKFQWKVURI-VIFPVBQESA-N 219.275 1.734 0 50 BDAA Nc1nc(CNC(=O)[C@H]2CC=CCC2)cs1 827722054 VXCQYILWTBBHHU-QMMMGPOBSA-N 237.328 1.698 0 50 BDAA C[C@H]1CN2CCC[C@@H]2CN1C(=O)c1cccnc1 113223480 ACGNAWJAGXLOBZ-WCQYABFASA-N 245.326 1.390 0 50 BDAA O=c1[nH]ncc(NCc2cccnc2)c1Cl 150067 YJGWAOVXINFGCE-UHFFFAOYSA-N 236.662 1.430 0 50 BDAA CCOC(=O)COc1nc(C)cc(C)n1 266240 ZTTSWTYNJNLSDI-UHFFFAOYSA-N 210.233 1.035 0 50 BDAA N[C@@H](Cc1csc2ccccc12)C(=O)O 403159 GAUUPDQWKHTCAX-VIFPVBQESA-N 221.281 1.856 0 50 BDAA in-vitro COc1ccc2[nH]c(C)c(CC(N)=O)c2c1 1685316 FUEWIOXAEUFASQ-UHFFFAOYSA-N 218.256 1.513 0 50 BDAA COc1cccc(C(=O)[C@H]2COC(=O)C2)c1 3163565 IJEIZBZLMNWDPV-SECBINFHSA-N 220.224 1.441 0 50 BDAA OCCN(CCO)c1cccc(C(F)(F)F)c1 4822403 CSXRYPPKUCHPDW-UHFFFAOYSA-N 249.232 1.496 0 50 BDAA CCCS(=O)(=O)c1ccc2[nH]c(N)nc2c1 6079802 WTPBIYSMFKUQKY-UHFFFAOYSA-N 239.300 1.329 0 50 BDAA in-vitro COc1cc2cc(=O)[nH]c(C)c2cc1OC 8647778 KJXMVLDOJZNMDG-UHFFFAOYSA-N 219.240 1.854 0 50 BDAA CC(=O)Nc1cnn(-c2ccc(C(=O)O)cc2)c1 57348073 XBXISCDLYHKIFI-UHFFFAOYSA-N 245.238 1.529 0 50 BDAA C[C@H](C(=O)Nc1nccs1)N1CCCCC1 9096032 IAKYTPIAKQVLMH-SECBINFHSA-N 239.344 1.956 0 50 BDAA NCc1nncn1-c1ccccc1C(F)(F)F 67895406 DJIHPNKALVKOMU-UHFFFAOYSA-N 242.204 1.745 0 50 BDAA C[C@@H]1C[C@H](O)CN1CC1CC(F)(F)C1 307732748 MBPTZZRGCORQTJ-APPZFPTMSA-N 205.248 1.487 0 50 BDAA CNCc1nncn1-c1cccc(C(C)=O)c1 67833362 LGRKGRVFTJFOTI-UHFFFAOYSA-N 230.271 1.189 0 50 BDAA C[C@H](NCC[C@H]1CCOC1)[C@H]1CCCO1 252476998 GJODFQKHKGPRBY-SDDRHHMPSA-N 213.321 1.570 0 50 BDAA Cn1nc(C(=O)O)cc1NC(=O)OC(C)(C)C 211686946 UYAAOOMCFKWSLZ-UHFFFAOYSA-N 241.247 1.465 0 50 BDAA COC(=O)Cc1ccc(Br)nc1 217845618 MUDOEYLAOIEGRI-UHFFFAOYSA-N 230.061 1.560 0 50 BDAA CC1(F)CC(NC(=O)[C@H]2CCCS2)C1 334846065 LKPHGXHUQFQXPV-CCNFQMFXSA-N 217.309 1.889 0 50 BDAA Cn1cncc1C(=O)N[C@H]1CC[C@H](F)C1 335675949 QXEMRQYZMXYYGU-YUMQZZPRSA-N 211.240 1.041 0 50 BDAA CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC[C@@H](O)CO 149825977 MDVYIGJINBYKOM-YVECIDJPSA-N 230.348 1.817 0 50 BDAA endogenous,in-man CC(C)(C)OC(=O)NC[C@H]1CNC[C@@H]1F 148820884 UMQUBAWDZABAPY-SFYZADRCSA-N 218.272 1.069 0 50 BDAA COc1c(C=O)ccnc1C(F)(F)F 238372970 JEBMUPIJBRQNNF-UHFFFAOYSA-N 205.135 1.922 0 50 BDAA Cc1cc(C)c(CNC(=O)c2cnc[nH]2)cn1 335042769 GJDOJFMXHNUJMN-UHFFFAOYSA-N 230.271 1.352 0 50 BDAA Cc1ccc2ncn([C@H]3CCCNC3)c(=O)c2c1 258191162 MQQRQFDQTACSBB-NSHDSACASA-N 243.310 1.629 0 50 BDAA C[C@H](CC(=O)N1CCC[C@H]1CN)c1ccncc1 299738685 FFQIDPSXCZDTTK-YPMHNXCESA-N 247.342 1.525 0 50 BDAA CC(C)(C)NC(=O)Nc1ncc(C(=O)O)s1 720019407 WIJDCJUOVVJZQO-UHFFFAOYSA-N 243.288 1.761 0 50 BDAA CCOc1cccc2c1OC[C@H]([C@@H](C)N)C2 675063571 IITOSLYLEAZXOE-MWLCHTKSSA-N 221.300 1.984 0 50 BDAA CC1(C)CC(O)([C@@H](N)C2CCC2)CC(C)(C)N1 958528656 RXWWVQVWGOBKLW-NSHDSACASA-N 240.391 1.786 0 50 BDAA CS[C@@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)O 210894116 VTYCELLHZDKKLC-NKWVEPMBSA-N 249.332 1.716 0 50 BDAA O=C(O)CN1CCS[C@H]2CCCC[C@H]21 170026303 KEHGMPDVUYUSGU-BDAKNGLRSA-N 215.318 1.431 0 50 BDAA CC[C@H]1CCN(c2cnc(C(=O)O)cn2)C1 166746596 WXUAUJSVQCQVJA-QMMMGPOBSA-N 221.260 1.411 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@]2(CC[C@H]2N)C1 91304821 ARDLFRHCGVVGHP-BXKDBHETSA-N 226.320 1.735 0 50 BDAA in-vitro O=C([C@@H]1CC=CCC1)N1CC2CC1(C(=O)O)C2 585094073 RGXGYAITLRKROO-RUETXSTFSA-N 235.283 1.418 0 50 BDAA COc1cccc(CNCC2OCCCO2)c1 585137173 LDQKGYLIUPMFET-UHFFFAOYSA-N 237.299 1.548 0 50 BDAA Cc1nn(C23CC(C2)C3)c(=O)c2[nH]c(=N)sc12 634624652 MTLSKSKJGAVSFW-UHFFFAOYSA-N 248.311 1.083 0 50 BDAA Cc1cc(C(=O)Nc2cn[nH]c2)c(C)[nH]1 642222787 BDXGOWGQOCZFSO-UHFFFAOYSA-N 204.233 1.607 0 50 BDAA CCOC(=O)CCc1n[nH]c(=O)c2ccccc12 334591 ASUBHVNGSJZFFX-UHFFFAOYSA-N 246.266 1.419 0 50 BDAA CCc1c(C)nn(C)c1NC(=O)CCC(=O)O 1529180615 FMMOZUAUVJEYMW-UHFFFAOYSA-N 239.275 1.094 0 50 BDAA O=C([C@H]1COc2ccccc2O1)N1CCCC1 270992 NQDSGCHYXIQWPV-GFCCVEGCSA-N 233.267 1.449 0 50 BDAA CCOC(=O)c1cc(C(C)(C)C)nn1C 166089 JCOHRMJIHAFFBC-UHFFFAOYSA-N 210.277 1.894 0 50 BDAA in-vitro C[C@@]1(C(=O)O)CC(c2ccccc2)=NO1 4992555 HHSXXVCKNAZBGR-NSHDSACASA-N 205.213 1.654 0 50 BDAA in-vitro O=C(O)Cc1ccc2c(c1)OCCCO2 4985980 CQJUSOWHUIENHK-UHFFFAOYSA-N 208.213 1.475 0 50 BDAA in-vitro Cc1ccc2ncnc(NCCO)c2c1 7951805 SZAKITLNKSSQAO-UHFFFAOYSA-N 203.245 1.342 0 50 BDAA in-vitro O=Cc1ccc(N2CCOCC2)cc1O 16385342 QOZQSTNLPIFIAO-UHFFFAOYSA-N 207.229 1.041 0 50 BDAA in-vitro COC(=O)c1ccc2c(c1)NC(=O)[C@@H](C)O2 22995845 TZBHFXRCAVZUCQ-ZCFIWIBFSA-N 221.212 1.193 0 50 BDAA in-vitro Oc1nc(CN2CCCC2)nc2ccsc12 35267937 XXEDAFADXQXDFB-UHFFFAOYSA-N 235.312 1.993 0 50 BDAA CC1(C)C=C(N2CCOCC2)CC(=S)N1 1775965035 RFHUUGYOASCCJN-UHFFFAOYSA-N 226.345 1.302 0 50 BDAA CC(=O)CSCCNC(=O)OC(C)(C)C 164202108 QJPUJPWSZWJGIP-UHFFFAOYSA-N 233.333 1.833 0 50 BDAA Cc1cc2c(cc1C)[n+]([O-])c1c([n+]2[O-])CCCC1 5680994 WXFFSAPIRRJVCJ-UHFFFAOYSA-N 244.294 1.602 0 50 BDAA O[C@@]1(C2CC2)CCN(c2nc3ccccc3[nH]2)C1 336095071 ATQAJODXOGFQFG-AWEZNQCLSA-N 243.310 1.914 0 50 BDAA CCC/C=C1/OC(=O)C2=C1CC[C@@H](O)[C@H]2O 13380500 DQNGMIQSXNGHOA-BDXVHHIXSA-N 224.256 1.039 0 50 BDAA biogenic COC(=O)c1c(N)sc2c1CCOC2 36305079 SXKNGXBONUHGKD-UHFFFAOYSA-N 213.258 1.190 0 50 BDAA in-vitro COC(=O)c1nnc([C@H]2CCCCN2)s1 1857783125 RWFOGTFADODXRR-ZCFIWIBFSA-N 227.289 1.139 0 50 BDAA C=CC(=O)N[C@H](C)c1ccc(-n2ccnn2)cc1 1875366669 PPFYJXRZVHECIU-SNVBAGLBSA-N 242.282 1.631 0 50 BDAA Cc1n[nH]cc1CN(C)C(=O)Cc1ccncc1 636065289 QSRRKNQFRBXQGN-UHFFFAOYSA-N 244.298 1.314 0 50 BDAA C[C@@]12CCc3ccccc3[C@@]1(C)N(N)C(=O)O2 4698091 XGSYORXOHKODIZ-CHWSQXEVSA-N 232.283 1.933 0 50 BDAA O=C(NC1CC1)N1CC[C@H](Nc2ccccn2)C1 2325762487 IVQMVMXJXCNCCR-NSHDSACASA-N 246.314 1.440 0 50 BDAA Cc1nc([C@@H](C)N[C@@H]2CCC[C@H]3C[C@H]32)n[nH]1 894774743 WNAZYNKTBYHFMX-APHKKCJPSA-N 220.320 1.952 0 50 BDAA CC(=O)Nc1ccc(N(C)C(C)=O)cc1 143186 WCPIRFLEQOBPAH-UHFFFAOYSA-N 206.245 1.628 0 50 BDAA COCC(=O)Nc1nnc(CC(C)C)s1 268426 BEYFTYRKNKCYHW-UHFFFAOYSA-N 229.305 1.322 0 50 BDAA CN(C)C(=S)S[C@@H]1CCCC1=O 389179 FCQYWGKXCJVFHH-SSDOTTSWSA-N 203.332 1.688 0 50 BDAA Cc1no[n+]([O-])c1COc1ccc(C=O)cc1 447915 CJDXTULQCYTAGA-UHFFFAOYSA-N 234.211 1.008 0 50 BDAA COCCNCCOc1ccc(Cl)cc1 2385123 PYVUAQPEIGRTLF-UHFFFAOYSA-N 229.707 1.955 0 50 BDAA O=Cc1ccc(OCC(=O)N2CCCC2)cc1 2760531 FPZGFXMEYUZEGG-UHFFFAOYSA-N 233.267 1.500 0 50 BDAA O=C(O)CCSCCc1ccncc1 3683924 CQENZGODHXEUQJ-UHFFFAOYSA-N 211.286 1.832 0 50 BDAA Cn1ccnc1SCC(=O)NC(C)(C)C 7119032 DVOQKWUZBXVKLZ-UHFFFAOYSA-N 227.333 1.427 0 50 BDAA O=C(Nc1ccon1)c1ccn(C(F)F)n1 2766717 XVWILWZSXVWECW-UHFFFAOYSA-N 228.158 1.519 0 50 BDAA COc1ccc(-c2nc(CN)no2)cc1 8729371 TUFFXZLOCMNCIS-UHFFFAOYSA-N 205.217 1.204 0 50 BDAA COC(=O)c1cc([S@](=O)O)ccc1C 306536298 HFEAZWFNBZZDQX-UHFFFAOYSA-N 214.242 1.362 0 50 BDAA CC(C)CN1CCN(CC(C)C)[C@H](CCO)C1 39420825 CIDABRGBCPDRAJ-CQSZACIVSA-N 242.407 1.667 0 50 BDAA COC(=O)/C=C/OC(=O)c1ccc(N)cc1 2585607 MIHJXRPOCKDWIE-VOTSOKGWSA-N 221.212 1.112 0 50 BDAA O=C(O)[C@H]1CCC(=O)[C@H]1Cc1ccccc1 4110067 XUZNWUPKDRCVGX-QWRGUYRKSA-N 218.252 1.909 0 50 BDAA COc1ccc(C(=O)NCc2cnn(C)c2C)o1 215493068 XWVHFPKJYQYBHI-UHFFFAOYSA-N 249.270 1.260 0 50 BDAA O=S1(=O)CC[C@H](CN2CCCC23CCC3)C1 335727637 YGPRKIRNNFZUFV-LLVKDONJSA-N 243.372 1.440 0 50 BDAA Cn1cnc(C(=O)N[C@@H]2CC[C@@H](F)C2)c1 335793836 KUUXVXRIOBRQQI-HTQZYQBOSA-N 211.240 1.041 0 50 BDAA CC(C)(C)OC(=O)[C@H]1NC[C@@H]2CCC[C@H]12 71257227 NEKNRPZRUGJBHN-GUBZILKMSA-N 211.305 1.716 0 50 BDAA in-vitro Cc1cccnc1C(=O)NCCc1ncc[nH]1 135810935 BMDJKGBBTWMGIP-UHFFFAOYSA-N 230.271 1.086 0 50 BDAA CCOC(=O)NC(C)(C)C(=O)OCC 44125592 MKQYHAQUPKGLTP-UHFFFAOYSA-N 203.238 1.074 0 50 BDAA COCCNC(=O)c1ccc(-c2cn[nH]c2)o1 426503885 APSQDVDLSBMBHA-UHFFFAOYSA-N 235.243 1.046 0 50 BDAA O=c1nc(-c2cn[nH]c2)[nH]c2ccccc12 231363219 DUAXCOFTJGGPDU-UHFFFAOYSA-N 212.212 1.313 0 50 BDAA CSCC(=O)N1CC[C@H](C)C(F)(F)C1 336101945 SMFLPPPTWURQDH-ZETCQYMHSA-N 223.288 1.853 0 50 BDAA O=C(O)c1cc(O)c(Br)cn1 238653225 ZFBBESLGDSBWPK-UHFFFAOYSA-N 218.006 1.248 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@H](CN)OC(C)(C)C1 91692679 PIUUZWSTMDXOAS-SECBINFHSA-N 244.335 1.360 0 50 BDAA NCCc1nnc(NC2Cc3ccccc3C2)o1 236253642 SGRNOCBWWXXQLH-UHFFFAOYSA-N 244.298 1.150 0 50 BDAA NS(=O)(=O)c1cc(Cl)cc(F)c1Cl 263623879 LNKGNJOSOBLMHQ-UHFFFAOYSA-N 244.074 1.780 0 50 BDAA c1cc([C@@H]2CCCN(C[C@H]3CCOC3)C2)n[nH]1 613208859 NDQGTQAZYBMLRR-VXGBXAGGSA-N 235.331 1.626 0 50 BDAA CCCc1cnc(N[C@H]2CCC(=O)N(C)C2)nc1 823012034 GTAJICAWAHHIJO-NSHDSACASA-N 248.330 1.462 0 50 BDAA Cc1n[nH]c(C)c1Cc1ncnn1C(C)(C)C 825109439 FAWAVHSYFYJVAN-UHFFFAOYSA-N 233.319 1.964 0 50 BDAA C=CC(=O)NCC[C@@H]1CC[C@H](C(F)(F)F)O1 1335867621 WBQNMQRHIOCXFH-JGVFFNPUSA-N 237.221 1.789 0 50 BDAA CC(C)(C)C[C@H](N)[C@]1(O)CCSC1 958528965 ZYEHJDCDVYNDMT-WPRPVWTQSA-N 203.351 1.618 0 50 BDAA CCN(CC)C(=O)NC[C@H](O)c1ccsc1 170078466 QYDOOCUHLYKREL-JTQLQIEISA-N 242.344 1.833 0 50 BDAA CC(C)(C)OC(=O)N[C@@H]1CC[C@H](N)C1 36532967 PGBVMVTUWHCOHX-JGVFFNPUSA-N 200.282 1.391 0 50 BDAA in-vitro CCOC(=O)[C@@H]1CCc2ccncc2C1=O 91692797 LPGAXSLNOCINCN-SECBINFHSA-N 219.240 1.390 0 50 BDAA in-vitro C[C@H]1OCCC[C@@H]1C(=O)N(C)c1ccn(C)n1 277124213 VUGVTFKFCVHPMZ-ZJUUUORDSA-N 237.303 1.198 0 50 BDAA C[C@@H]1CC(C)(C)C[C@H]1NC[C@]1(O)CCOC1 193144421 QFKBIWBIFCGIRN-NQBHXWOUSA-N 227.348 1.552 0 50 BDAA O[C@@H]1CNC[C@H]1Cc1ccc2ccccc2n1 714646912 NZTMAZWOQFVCCA-BXUZGUMPSA-N 228.295 1.358 0 50 BDAA CC(=O)N[C@@H]1CCN(CC2[C@H]3CCCC[C@H]23)C1 1615585311 AZIAPMMIAJYDJU-AGIUHOORSA-N 236.359 1.633 0 50 BDAA CN(C)[C@H]1CCCCN(Cc2ccnn2C)C1 1529145587 CYYBCTDODCZBMM-LBPRGKRZSA-N 236.363 1.336 0 50 BDAA CC(=O)N1Cc2ccccc2C[C@H]1C(=O)O 3073971 CNBQGXOEOOVTPA-NSHDSACASA-N 219.240 1.044 0 50 BDAA in-vitro CCCNS(=O)(=O)c1cccc(C(=O)O)c1 3327108 AKHAVOBIYIELGF-UHFFFAOYSA-N 243.284 1.073 0 50 BDAA in-vitro O=C1NC(C(=O)O)=C[C@@H](c2ccccc2)N1 3311136 JAGRUSXXRNCWLX-QMMMGPOBSA-N 218.212 1.009 0 50 BDAA in-vitro Cc1cc(Oc2ccccc2)nc[n+]1[O-] 331347 URORUXWXWPYDDM-UHFFFAOYSA-N 202.213 1.816 0 50 BDAA CCCCNC(=O)[C@H]1CC=CC[C@@H]1C(=O)O 6042656 XLQXGWOPKIGCQT-UWVGGRQHSA-N 225.288 1.570 0 50 BDAA in-vitro O=C(O)C1(c2ccc(F)cc2)CCOCC1 6677808 CYDQOEWLBCCFJZ-UHFFFAOYSA-N 224.231 1.959 0 50 BDAA in-vitro O=C1NCc2cc(F)cc(Br)c21 238610148 MEHGLOLMYQTTFF-UHFFFAOYSA-N 230.036 1.832 0 50 BDAA COc1ccc(OC)c(CN2CCNCC2)c1 19230200 KITIJFNTLBMYQD-UHFFFAOYSA-N 236.315 1.109 0 50 BDAA in-vitro Cc1cc(CC(=O)N[C@@H]2C=CCCC2)on1 568890054 HVCVDZWYYJLROS-SNVBAGLBSA-N 220.272 1.750 0 50 BDAA Cc1cccc(C[S@@](=O)c2nc(N)n[nH]2)c1 1738810315 CSAXXKRRYLWIJI-MRXNPFEDSA-N 236.300 1.003 0 50 BDAA O=C(c1ccc(Cl)c(F)c1)N1CC(O)C1 231611720 ZIQXUPBDDNYXAI-UHFFFAOYSA-N 229.638 1.296 0 50 BDAA O=C(CC1=CCCC1)NC[C@@H]1CCOC1 1857686576 CKJWANZPTYLLAL-NSHDSACASA-N 209.289 1.640 0 50 BDAA COC[C@H](O)CN1CCCC[C@H]1C(C)C 126921663 LTOHRHQKQDQRDC-NEPJUHHUSA-N 215.337 1.504 0 50 BDAA C=CC(=O)N1CCC2(CCOCC2)[C@@H]1C 952884955 VLWMYBILBDTZBM-JTQLQIEISA-N 209.289 1.590 0 50 BDAA CC(=O)N1CCC[C@]12CCC[S@](=N)(=O)C2 1875288883 IPUAWQTUPYFOPQ-BMIGLBTASA-N 230.333 1.208 0 50 BDAA C=CC(=O)NC[C@H]1CC(C)(C)CC[C@H]1O 1875369098 QHZDEAUGFRBDED-NXEZZACHSA-N 211.305 1.476 0 50 BDAA C=CC(=O)N[C@@H]1c2ccccc2OC[C@H]1OC 1875369139 SLCRYIDVFDHXNU-DGCLKSJQSA-N 233.267 1.437 0 50 BDAA Cn1ccc(-c2nc(CC3CC3)n(CCF)n2)n1 1875331247 WIOCVXLKQGLUJZ-UHFFFAOYSA-N 249.293 1.601 0 50 BDAA CC[C@H](CNc1n[nH]c([C@@H]2CCOC2)n1)OC 1776006452 PVJXSCKDPNTWJY-RKDXNWHRSA-N 240.307 1.146 0 50 BDAA CC(=O)N[C@@H]1C(=O)N(C(C)C)c2ccccc21 536764 YQYLITQIPWKMOV-LBPRGKRZSA-N 232.283 1.619 0 50 BDAA OC[C@H]1CCC2(CCC3(CC2)OCCO3)O1 953119696 ARCXBRBDPSLBNL-SNVBAGLBSA-N 228.288 1.214 0 50 BDAA C[C@H](NC(=O)C1CC1)c1noc(C(F)(F)F)n1 910778026 NNWHKMIIESIUKA-BYPYZUCNSA-N 249.192 1.676 0 50 BDAA CC1(C)C[C@@]2(CCO1)OC(=O)C[C@@H]2C(N)=S 198640 ZMYVZZBEBZCIJG-RDDDGLTNSA-N 243.328 1.163 0 50 BDAA biogenic CC(=O)c1ccc(OC(=O)N(C)C)cc1 317871 DZOXLGLBCHWNCQ-UHFFFAOYSA-N 207.229 1.950 0 50 BDAA N=c1c2c3c(sc2ncn1N)CCCC3 342428 OEDAHEWFTDTPNZ-UHFFFAOYSA-N 220.301 1.170 0 50 BDAA CS(=O)(=O)Nc1cc(F)ccc1F 401983 SPOHTRXHJSYLLL-UHFFFAOYSA-N 207.201 1.336 0 50 BDAA CCCCCCNC(=O)CCC(=O)O 2835859 ZRQYQCSFTIVKRT-UHFFFAOYSA-N 201.266 1.548 0 50 BDAA O=C1CC(=O)N(c2ccc(Cl)cc2)C(=O)N1 2819850 BJHJQYAOKVCTBQ-UHFFFAOYSA-N 238.630 1.313 0 50 BDAA C[C@@H](Nc1ccccc1)N1C(=O)CCC1=O 2821118 CHQJPWYISGDXQJ-VIFPVBQESA-N 218.256 1.594 0 50 BDAA Cn1nccc1C(=O)Nc1ccc(F)cc1 6699183 JPBHSAWIJOMWTC-UHFFFAOYSA-N 219.219 1.812 0 50 BDAA COc1ccccc1C[C@H]1C(=O)C2CCN1CC2 54958161 GJYGDTXXORLHBB-ZDUSSCGKSA-N 245.322 1.901 0 50 BDAA CCc1nc(C)cc(N2C[C@@H](F)C[C@H]2CO)n1 344151704 VORPNOPJGKWYAX-UWVGGRQHSA-N 239.294 1.257 0 50 BDAA COC(=O)c1cc(/C=C(/C)CO)oc1C 22258029 YWMAQZNKBJSTKG-DAXSKMNVSA-N 210.229 1.770 0 50 BDAA O=C(COC1CCCCC1)NCc1ccncn1 253417295 DRPRMCZOQKQNGB-UHFFFAOYSA-N 249.314 1.442 0 50 BDAA CN(C)C(=O)c1ccc(Br)nc1 74941343 UUMFIOSLMPIDKB-UHFFFAOYSA-N 229.077 1.546 0 50 BDAA O=C(NC[C@H]1CCCS1)N1CC(F)C1 335728778 VWTWIECSLNXXQJ-MRVPVSSYSA-N 218.297 1.245 0 50 BDAA Cc1ccccc1[C@@](C)(O)c1ncc[nH]1 328579364 CSAKHIMJZYKTBB-GFCCVEGCSA-N 202.257 1.974 0 50 BDAA CC[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1N 82350209 NRDKNHCJVIZZSP-NXEZZACHSA-N 228.336 1.981 0 50 BDAA CC(C)[C@@H](C(=O)O)N1Cc2cccnc2C1=O 40449760 IUVJQLCLTUQTTJ-JTQLQIEISA-N 234.255 1.147 0 50 BDAA CC[C@@H](O)Cn1ncnc1-c1cnccc1C 91325688 VFFOPEMSZJGWQK-SNVBAGLBSA-N 232.287 1.419 0 50 BDAA C[C@@H]1COCCN1C(=O)[C@@H]1[C@H]2CCC[C@H]21 345365420 XKUUTNOQGSUPAZ-ZNSHCXBVSA-N 209.289 1.280 0 50 BDAA Cc1ccc2c(c1)[C@@H](C)CN[C@H]2C(=O)O 395368152 JJJBYLYEOSOSDJ-GZMMTYOYSA-N 205.257 1.827 0 50 BDAA biogenic CC(=O)Nc1ccc(-[n+]2ccn(C)c2)cc1 1908708297 HDOHIBOGRCQZCC-UHFFFAOYSA-O 216.264 1.260 0 50 BDAA COC(=O)c1cc(OC)nc(C(F)F)c1 97757508 SJUYVQQAOLNRBF-UHFFFAOYSA-N 217.171 1.814 0 50 BDAA in-vitro O=C([C@H]1CCC(F)(F)C1)N1CCC[C@@H](O)C1 300866955 OWOLFRDCUKDJRH-DTWKUNHWSA-N 233.258 1.405 0 50 BDAA Cc1nn(C)cc1CN(C[C@@H]1CCCN1)C1CC1 301907626 CXQQEEQUZJFBHF-ZDUSSCGKSA-N 248.374 1.445 0 50 BDAA CCCC(=O)N[C@@]1(C)CCN(C(=O)CCC)C1 408517799 UNRAPOFBMCELAX-ZDUSSCGKSA-N 240.347 1.694 0 50 BDAA CCN(CC)CCCN1CCOC2(CCC2)C1 170612344 IAYCCAHEQVDQAK-UHFFFAOYSA-N 240.391 1.973 0 50 BDAA CC(C)(O)CCS(=O)(=O)c1ccccc1 196650986 IYWQJVMVXOZFIG-UHFFFAOYSA-N 228.313 1.621 0 50 BDAA CCCCCOCC(=O)N1CC([C@@H](C)O)C1 585127645 GHRCRGYUEHDFGX-SNVBAGLBSA-N 229.320 1.032 0 50 BDAA Cc1nnc(CN2C[C@@H]3C[C@@H]4COC[C@@H]4[C@@H]3C2)o1 1857726738 AUBPOFGFQZSQAG-QCNOEVLYSA-N 249.314 1.092 0 50 BDAA COC(=O)CCCN1CCO[C@@H]2CCCC[C@H]21 227155442 QLVOZDAMDXCEMB-VXGBXAGGSA-N 241.331 1.583 0 50 BDAA COc1ccc(Cc2nnc(S)o2)cc1 5484088 ICAZBRUDKZCQHF-UHFFFAOYSA-N 222.269 1.958 0 50 BDAA in-vitro C[C@H]1[C@H](C)CCC[C@H]1NC(=O)CCC(=O)O 239119580 IVWRIOWFEJWQBO-KXUCPTDWSA-N 227.304 1.792 0 50 BDAA O=C(NC[C@@H]1C[C@H]2CC[C@H]1C2)c1cnns1 249757672 VEDVHNBEFAPDEC-CIUDSAMLSA-N 237.328 1.704 0 50 BDAA C[C@H](O)c1cccc(Br)n1 33414634 WOLKOZYBCJFJCM-YFKPBYRVSA-N 202.051 1.897 0 50 BDAA in-vitro Cc1nc(C)c(C(=O)N2C[C@@H]3C[C@@]3(C)C2)o1 1772818135 MZEGPWCHPDTSNX-CABZTGNLSA-N 220.272 1.773 0 50 BDAA O=[S@@]1CCC[S@@](=O)C1c1ccccc1 5759517 AJALSSLXGSQSTE-KBPBESRZSA-N 228.338 1.586 0 50 BDAA COc1cccc(Oc2cc(=O)[nH]c(N)n2)c1 5072959 HIJAKWFIEDAKQD-UHFFFAOYSA-N 233.227 1.153 0 50 BDAA Cc1ccc(C(=O)NC[C@@H]2CCCO2)s1 13331153 VLIMFNBCFJRAPU-VIFPVBQESA-N 225.313 1.965 0 50 BDAA O=C(NCCc1ccc(O)cc1)C(F)(F)F 15776590 FKORNNKNNHEZAR-UHFFFAOYSA-N 233.189 1.613 0 50 BDAA CC(C)=C[C@@H]1C=C(C)[C@H](C)[C@@H]2C(=O)NNC(=O)[C@H]21 169297325 AGFYVJCJRQPJIS-USZNOCQGSA-N 248.326 1.558 0 50 BDAA CC(C)[C@@H]1CNCCN1C(=O)OC(C)(C)C 2510559 NZTWGWFHWJARJX-JTQLQIEISA-N 228.336 1.851 0 50 BDAA in-vitro N[C@@H]1CCN(C(=O)[C@H]2C[C@@H]2c2cccc(F)c2)C1 237921053 MNCQTIITVDGPOL-UPJWGTAASA-N 248.301 1.489 0 50 BDAA C[C@H]1C[C@H](C)CN(C(=O)/C=C/CN(C)C)C1 1875378754 DJNRNWDXYHIUIX-WTIVYXKASA-N 224.348 1.609 0 50 BDAA C=CC(=O)NCCc1ccc2c(c1)COCC2 1776002775 CQLIUZRINJPIBD-UHFFFAOYSA-N 231.295 1.604 0 50 BDAA CC(C)(C)OC(=O)N1CC=C(C(=O)O)CC1 38529093 XMOGRJIQFWJZDG-UHFFFAOYSA-N 227.260 1.638 0 50 BDAA in-vitro O=C(c1nc[nH]n1)N1CCC[C@H]1C1CCC1 329697332 FCVHBTLPBQPHFJ-VIFPVBQESA-N 220.276 1.209 0 50 BDAA COC(=O)N1CCN(C[C@H]2C[C@@H]2C2CC2)CC1 888096035 HQWDURVFTIHMEY-VXGBXAGGSA-N 238.331 1.417 0 50 BDAA CC(C)c1ncn(Cc2cc(Cl)n(C)n2)n1 863477157 UXZXGEUJCPXJKF-UHFFFAOYSA-N 239.710 1.837 0 50 BDAA COc1ccc2[nH]cc(CCNC(N)=O)c2c1 290474 BWYXKGUCRNDMFB-UHFFFAOYSA-N 233.271 1.387 0 50 BDAA biogenic Cc1cn2ccnc(Br)c2n1 215166663 CRCSPQRURAAAGI-UHFFFAOYSA-N 212.050 1.800 0 50 BDAA CN[C@@H]1CCN(Cc2ccnc3[nH]ccc23)C1 2325738954 FAJNPYDQEZRYEC-LLVKDONJSA-N 230.315 1.357 0 50 BDAA O=C(Nc1cnc2[nH]ncc2c1)N1CCCC1 2325804204 ZWZGWKWBPAQPSZ-UHFFFAOYSA-N 231.259 1.586 0 50 BDAA CC(=O)c1n[nH]nc1NC(=O)c1ccccc1 187219 CQWUGTDDLYWWEJ-UHFFFAOYSA-N 230.227 1.260 0 50 BDAA Cc1cc(C)n(C(=O)[C@H]2CC=CC[C@@H]2C(=O)O)n1 214436 HEVSAZDNJFDDDR-QWRGUYRKSA-N 248.282 1.807 0 50 BDAA Cc1nc(N[C@@H]2CCCCNC2=O)nc(C)c1C 2356138205 IBWGJKPTQOTXTQ-LLVKDONJSA-N 248.330 1.482 0 50 BDAA Cc1cc(OCC(=O)NCCO)ccc1Cl 2824386 SLRUZBHJOSIKLL-UHFFFAOYSA-N 243.690 1.136 0 50 BDAA O=C(O)C(=C/C=C\c1ccccc1)C(=O)O 4787063 BLPUXJIIRIWMSQ-DAXSKMNVSA-N 218.208 1.795 0 50 BDAA OCC1(CCc2ccccc2)CCNCC1 67587034 JKJOYNLKHSGEAY-UHFFFAOYSA-N 219.328 1.981 0 50 BDAA CNC(=O)C[C@@H](C)N(C)Cc1ccncc1 65425791 PZWHDYIDCRUOLU-SNVBAGLBSA-N 221.304 1.038 0 50 BDAA C=Cn1cc(CN2CCC[C@H](C)[C@@H]2C(=O)O)cn1 424420869 RDVZSHGRALUHLC-CMPLNLGQSA-N 249.314 1.669 0 50 BDAA CCOC(=O)c1n[nH]c(Br)c1C 35572386 NTESQBJRJKBHKE-UHFFFAOYSA-N 233.065 1.657 0 50 BDAA C[C@H](O)CN1CCN(c2ccccc2)CC1 32013787 ZYRIKIBZFHKUCD-LBPRGKRZSA-N 220.316 1.189 0 50 BDAA COCOc1ccc([C@@H]2C[C@@H]2C(=O)O)cc1 217961701 HTLUMLRGVMFBCN-QWRGUYRKSA-N 222.240 1.857 0 50 BDAA OC[C@H]1CCCC[C@@H]1NCC(F)(F)F 125304648 CZJKBMADPQLTJX-SFYZADRCSA-N 211.227 1.689 0 50 BDAA Cc1ncc(C(=O)N2CCO[C@H](C3CCC3)C2)[nH]1 334109978 AZBBWSSNUAXRFO-LBPRGKRZSA-N 249.314 1.359 0 50 BDAA CN1CC[C@H](c2nc(-c3ccoc3)no2)CC1=O 334779605 RFCHINIRJIUSPP-QMMMGPOBSA-N 247.254 1.665 0 50 BDAA O=C([C@H]1CCSC1)N1CCC=C(F)C1 335126630 MWBNQLPGHXMPNQ-QMMMGPOBSA-N 215.293 1.825 0 50 BDAA Cc1ccc(Br)c2c1C(=O)C(=O)N2 134216675 RCZBKZYIVZHUCY-UHFFFAOYSA-N 240.056 1.892 0 50 BDAA CC(=O)NCCOc1cccc(C)c1C 40545821 YLNFMULEDPIXJP-UHFFFAOYSA-N 207.273 1.818 0 50 BDAA CC(C)(C)OC(=O)N1CCC[C@]1(C)CO 82370292 VTUUHTGTUIJRSA-LLVKDONJSA-N 215.293 1.768 0 50 BDAA CCCc1nnc(NC(=O)[C@H](C)C(=O)O)s1 263074420 GZWLAVHNIDZMSK-YFKPBYRVSA-N 243.288 1.150 0 50 BDAA CCc1nc(-c2ccc(N(C)C)nc2)nn1C 426612612 IHVWVGBFVJNVEA-UHFFFAOYSA-N 231.303 1.506 0 50 BDAA CCn1nccc1-c1ccc(CNC(C)=O)cn1 426612574 PWLZYONOKNQJSH-UHFFFAOYSA-N 244.298 1.601 0 50 BDAA COCc1nc2nccc(-c3ccco3)n2n1 49543963 TZFTUCDNVLJNNO-UHFFFAOYSA-N 230.227 1.531 0 50 BDAA c1cc(CN2C[C@@H]3CCN[C@@H]3C2)c2[nH]ccc2c1 426374109 BUENYIUJELEMQS-GXTWGEPZSA-N 241.338 1.962 0 50 BDAA O=C(O)Cc1ccc(CN2CCCNCC2)cc1 97801917 LTVSWDCHDGUNSA-UHFFFAOYSA-N 248.326 1.109 0 50 BDAA O[C@H]1C[C@@H]2[C@@H]3C[C@@H](O)[C@@]45[C@H]6C=C[C@H]7[C@H]6[C@@H]([C@H]2[C@]174)[C@@H]35 247735071 KCTVTMCORKVROT-GHLLZXLPSA-N 242.318 1.042 0 50 BDAA C[C@@H]1C[C@@H]1C(=O)NC1C[C@@H]2CCC[C@H](C1)N2C 246948536 RZZMOAWLZHJQET-XYTAGDGMSA-N 236.359 1.774 0 50 BDAA COC(=O)[C@@H]1CCN1c1ccccc1C(=O)O 725345400 OIOUYELDHZTSEI-JTQLQIEISA-N 235.239 1.137 0 50 BDAA O=C(O)c1ccc(O)c(OCC2CC2)c1 95829953 CPGNRCZMIIWDPZ-UHFFFAOYSA-N 208.213 1.879 0 50 BDAA in-vitro CCN(CCO)C(=O)[C@H]1CCCO[C@@H]1C(C)C 408474690 KCRHJAMIFCZXBI-NWDGAFQWSA-N 243.347 1.278 0 50 BDAA CN1CCN(c2ccc(C=O)c(Cl)c2)CC1 85482141 JHKAOEWIJKITLH-UHFFFAOYSA-N 238.718 1.904 0 50 BDAA in-vitro C[C@H](C(=O)N1C[C@@H](C)[C@](C)(C(=O)O)C1)C1CC1 630306249 XGKGKGICRYMVIL-VYUIOLGVSA-N 239.315 1.602 0 50 BDAA C[C@H](N[C@H]1CCC[C@@H]1Cc1ccccc1)C(N)=O 191359004 WLXOWWFKSBCFJX-YUTCNCBUSA-N 246.354 1.861 0 50 BDAA c1ccc2c(c1)CCN(CC[C@H]1COCCO1)C2 1775981385 LRQPWBMFUVWWTB-HNNXBMFYSA-N 247.338 1.850 0 50 BDAA CN(C)S(=O)(=O)N1CCCc2ccccc21 182290 BIUYMGLBSKAQTQ-UHFFFAOYSA-N 240.328 1.246 0 50 BDAA COC(=S)NC(=O)/C=C/c1ccccc1 70034 VUVQZSPVIJBPQF-BQYQJAHWSA-N 221.281 1.747 0 50 BDAA Cc1nc[nH]c1-c1nccn1[C@@H]1CCN(C)C1 1857733671 UBBJFIMLKLXHKW-SNVBAGLBSA-N 231.303 1.458 0 50 BDAA CNC(=O)c1cc2nccc(C(F)(F)F)n2n1 1463948960 OTVHXTHBRMZSIA-UHFFFAOYSA-N 244.176 1.108 0 50 BDAA COc1ccccc1CNC(=O)N(C)C 4806560 FKHICNJNFJPQFA-UHFFFAOYSA-N 208.261 1.466 0 50 BDAA O=C(O)c1ccc(OC2CCOCC2)nc1 12370582 OLOSQIMMFCSJHD-UHFFFAOYSA-N 223.228 1.338 0 50 BDAA in-vitro COC(=O)c1cc2c(s1)CCCNC2 260801275 RRBDUBLXCULKRB-UHFFFAOYSA-N 211.286 1.571 0 50 BDAA O=C([C@@H]1C[C@@H]2C=C[C@H]1C2)N1CCCNCC1 19441275 CJZMSIJFYRHLBL-GRYCIOLGSA-N 220.316 1.021 0 50 BDAA Cc1ccc(C)c(OCCCN2CCNCC2)c1 19728661 MDJOBDUYCPUHQU-UHFFFAOYSA-N 248.370 1.978 0 50 BDAA CC(C)(C)OC(=O)NC1C[C@H]2COC[C@@H](C1)N2 166297361 PJGMDHUHBZCJMI-PBINXNQUSA-N 242.319 1.031 0 50 BDAA COc1cc(C(=O)O)ccc1OC(C)=O 185066 WTPDKEAYVAXNRO-UHFFFAOYSA-N 210.185 1.319 0 50 BDAA biogenic,in-vitro O=C(O)c1cccc(Cn2ccnc2)c1 4384466 IGQPNWMJMSQCKW-UHFFFAOYSA-N 202.213 1.630 0 50 BDAA in-vitro O=S(=O)(C[C@@H]1CCCN1)c1ccccc1 11897057 BNJNKUCNFQWIMG-JTQLQIEISA-N 225.313 1.212 0 50 BDAA in-vitro CC(=O)N1CC(O[C@H](C)C(F)(F)F)C1 1875271856 QAZUEXFNTLNJDP-RXMQYKEDSA-N 211.183 1.185 0 50 BDAA O[C@H]1CCC[C@@H]1Nc1nccc(C(F)(F)F)n1 265594200 QBGUUFVZCHJHPR-BQBZGAKWSA-N 247.220 1.821 0 50 BDAA Oc1ccc2c(c1)[C@@H](N[C@H]1C[C@@H](O)C1)CCC2 295844342 DNIJXRQHHMNKOL-SUHUHFCYSA-N 233.311 1.883 0 50 BDAA COCc1cccc(C(=O)N[C@H]2C[C@@H](O)C2)c1 298343878 KOMMJDBAEWEJFJ-TXEJJXNPSA-N 235.283 1.086 0 50 BDAA CCn1ncc(-c2ccc(C(N)=O)cc2)c1C 2100555627 ZKOWOGZDFUPTTB-UHFFFAOYSA-N 229.283 1.977 0 50 BDAA CCC(=O)N1N=C(C)C[C@]1(O)c1ccccc1 275705 YJZFVOVOEQXDDX-ZDUSSCGKSA-N 232.283 1.850 0 50 BDAA C[C@@H]1CN(C(=O)c2ccc(N)cc2)C[C@@H](C)O1 302125 IKSBDRQBCCVQBT-NXEZZACHSA-N 234.299 1.518 0 50 BDAA Cc1occc1C(=O)NCc1ccccn1 474106 ADSLYCGNFCGLDN-UHFFFAOYSA-N 216.240 1.913 0 50 BDAA Cc1cc(S(=O)(=O)O)c(N)cc1Cl 1690009 VRLPHBSFRWMMPW-UHFFFAOYSA-N 221.665 1.477 0 50 BDAA CCOC(=O)C(=O)N[C@H](C)CCc1ccccc1 2751916 AIIWKRHZFYLNME-LLVKDONJSA-N 249.310 1.687 0 50 BDAA CCOc1ccc(S(=O)(=O)O)c(C)c1 2953705 LDYINZVPSFSZPN-UHFFFAOYSA-N 216.258 1.640 0 50 BDAA O=C(NC[C@@H]1CCCO1)NC(=O)c1ccccc1 3168641 MRPCVMDJJNBEEH-NSHDSACASA-N 248.282 1.305 0 50 BDAA Cc1oc2c(c1C(=O)NCCO)CCCC2 3625229 NWFUDYDTIKJGTP-UHFFFAOYSA-N 223.272 1.189 0 50 BDAA COc1cccc(C(=O)OC2CCN(C)CC2)c1 4723156 QPRNGPFYRNRHPP-UHFFFAOYSA-N 249.310 1.946 0 50 BDAA CCc1ocnc1-c1nc(-c2cnccn2)no1 225462686 IYNBTVNZCHRTAC-UHFFFAOYSA-N 243.226 1.744 0 50 BDAA CCc1cc(CN(C)Cc2ncc[nH]2)on1 67955531 BCKIDGRTSQAWMR-UHFFFAOYSA-N 220.276 1.592 0 50 BDAA COC(=O)c1c[nH]c2ccc(C)cc2c1=O 28296822 FQPZQGXEPHJGLR-UHFFFAOYSA-N 217.224 1.623 0 50 BDAA COC(=O)[C@H](N)Cc1c[nH]c2ccccc12 34781219 KCUNTYMNJVXYKZ-SNVBAGLBSA-N 218.256 1.211 0 50 BDAA in-vitro Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1 1683639 KYARBIJYVGJZLB-UHFFFAOYSA-N 239.252 1.374 0 50 BDAA biogenic,in-vitro CCCCN[C@H](O)COc1ccccc1 2900558 OTURUNIUJSKFDD-GFCCVEGCSA-N 209.289 1.774 0 50 BDAA C[C@H]1OCCC[C@@H]1C(=O)Nc1cncc(F)c1 281516506 WVYKTVJHGOKTQI-KCJUWKMLSA-N 238.262 1.974 0 50 BDAA CN(Cc1ncc[nH]1)C(=O)[C@H](N)c1ccccc1 71715238 VYWFEZDSPALOKJ-GFCCVEGCSA-N 244.298 1.068 0 50 BDAA O=C(O)C1CCN(c2cc(Cl)ncn2)CC1 32951426 WPBPHTLCTCFTPH-UHFFFAOYSA-N 241.678 1.431 0 50 BDAA CC[C@H](Oc1cccc(C(=O)O)c1)C(=O)O 70225158 CKIVNPJBBIDRHO-VIFPVBQESA-N 224.212 1.627 0 50 BDAA Cc1cc(C(=O)N[C@H](C)C(C)(F)F)on1 335470187 DQSGXSMIJRLWRV-ZCFIWIBFSA-N 218.203 1.757 0 50 BDAA COc1ccc(-c2cnc(=O)[nH]c2)c(OC)c1 49822295 HOMLXLJXHAWIEL-UHFFFAOYSA-N 232.239 1.454 0 50 BDAA C[C@H]1CN(C(=O)[C@H](C)c2cccnc2)CCN1 237629317 XVNZIVOEWAFDQZ-WDEREUQCSA-N 233.315 1.005 0 50 BDAA CCn1nccc1-c1ccc(NC(C)C)nn1 426550965 BEUFQNPMLFKMTI-UHFFFAOYSA-N 231.303 2.180 0 50 BDAA Cc1noc(C)c1CN1C[C@@H]2CC[C@H](CC1=O)N2 95512614 QZLFSCFRRSVEPE-MNOVXSKESA-N 249.314 1.144 0 50 BDAA COc1n[nH]c2ncc(Br)cc12 96372398 JFJIFJQOTNHZRK-UHFFFAOYSA-N 228.049 1.729 0 50 BDAA in-vitro Cc1cocc1-c1cnc(C(=O)O)nc1 675070379 VVXWULDINRCYBP-UHFFFAOYSA-N 204.185 1.743 0 50 BDAA O=C1NC[C@@H](COc2ccccc2Cl)O1 70244166 FKPQKHAGDASLEY-ZETCQYMHSA-N 227.647 1.827 0 50 BDAA CC(=O)NC(C)(C)c1noc(Cc2ccoc2)n1 185473024 GLYRDWCYAKXTJU-UHFFFAOYSA-N 249.270 1.625 0 50 BDAA C[C@@H]1C[C@H](NC(=O)CC2CCSCC2)CO1 563184390 FRZOHRPPMANNDQ-KOLCDFICSA-N 243.372 1.813 0 50 BDAA CCn1nccc1CNC(=O)Nc1cccnc1 664493481 XPFCJDDGLXYNRY-UHFFFAOYSA-N 245.286 1.620 0 50 BDAA C=CC(=O)NC[C@H]1CC[C@H](C(F)(F)F)O1 722398215 LGHBJCGYCWWNKH-RNFRBKRXSA-N 223.194 1.399 0 50 BDAA O=C(c1ccc(CO)cc1)N1CCC[C@H](O)CC1 220403315 BVBQAVQXDYZIDF-ZDUSSCGKSA-N 249.310 1.166 0 50 BDAA CCc1cc(CN(C)CCc2nccn2C)on1 1506421108 FLOQRMLEOGWUJJ-UHFFFAOYSA-N 248.330 1.645 0 50 BDAA Cc1cccc(N2C(=O)C=CC2=O)c1C 98228 UOZNXGJVAWDLQK-UHFFFAOYSA-N 201.225 1.733 0 50 BDAA in-vitro Cc1ccc(N[C@H]2CC(=O)N(C)C2=O)cc1 100461838 BWNZYWZXAGBIFK-JTQLQIEISA-N 218.256 1.164 0 50 BDAA in-vitro CCOC(=O)c1ccc2c(c1)NC(=O)CO2 1346626 MPEICULVCDBNPQ-UHFFFAOYSA-N 221.212 1.194 0 50 BDAA in-vitro O=C(N[C@@H]1CC12CC2)c1ccncc1F 335099531 KTHOHXKQMXBELQ-SECBINFHSA-N 206.220 1.503 0 50 BDAA Cc1ccc(F)c(Cn2cnn(C)c2=O)c1 336264500 BOEDLUBCNSDDPC-UHFFFAOYSA-N 221.235 1.078 0 50 BDAA NC(=O)c1cc(N)ccc1Br 21953374 QJCXXTYABLAOPV-UHFFFAOYSA-N 215.050 1.130 0 50 BDAA in-vitro O=C(O)CSCCCSCC(=O)O 5369015 QFEGZYANALYACQ-UHFFFAOYSA-N 224.303 1.012 0 50 BDAA C[C@@H](CCc1ccccc1)NN1CCOCC1 19169889 WETOZHWXAQOMHL-ZDUSSCGKSA-N 234.343 1.845 0 50 BDAA Oc1cccc([C@H](O)CNCc2cccnc2)c1 19797548 LGVNPTXVXXPSPH-CQSZACIVSA-N 244.294 1.610 0 50 BDAA C/C(=C\C(=O)O)[Sn](C)(C)C 169832308 INTBLWXCIDLWKN-UHFFFAOYSA-N 248.898 1.895 0 50 BDAA C[C@H](CNC(=O)NCC1CSC1)C1CC1 864095412 KMFLOFPASUYJOR-MRVPVSSYSA-N 228.361 1.695 0 50 BDAA CS(=O)(=O)c1ccc(C(F)(F)F)cc1N 154168 LNEFTABJIPDJBV-UHFFFAOYSA-N 239.218 1.691 0 50 BDAA in-vitro Cc1ccc(N2C[C@@H](C(=O)O)CC2=O)c(C)c1 2568812 QFVVRJNKLKAZNY-JTQLQIEISA-N 233.267 1.741 0 50 BDAA in-vitro Cc1cc(C)n(CCc2nnc(N)s2)n1 4992790 XPCVJUWJYSVGJV-UHFFFAOYSA-N 223.305 1.176 0 50 BDAA in-vitro OC1CCN(c2cc(Cl)ncn2)CC1 16678715 WQFYOBVOGNPDNN-UHFFFAOYSA-N 213.668 1.091 0 50 BDAA in-vitro C[C@@H](C(=O)O)N1CCOc2ccc(F)cc2C1 263580148 VPEPUMJSWOZLJH-QMMMGPOBSA-N 239.246 1.493 0 50 BDAA N=c1[nH][nH]c2c1CC[C@H](C(F)(F)F)C2 1857784632 SVZKAXMPSXZYDC-BYPYZUCNSA-N 205.183 1.489 0 50 BDAA C=CC(=O)N(C)[C@H]1C[C@H](OC)C12CCC2 952884526 IATMFWDPNUQAGA-UWVGGRQHSA-N 209.289 1.588 0 50 BDAA Cc1cnc(CC(=O)Nc2cccnc2)o1 1875327651 DLOUXDYFMLCGBW-UHFFFAOYSA-N 217.228 1.559 0 50 BDAA COCCC(=O)N1CCC[C@H](CC(=O)O)CC1 299746633 YTMAGZHQDSFIBM-JTQLQIEISA-N 243.303 1.126 0 50 BDAA COCc1nc(CNC2CCSCC2)no1 65406645 JZEULOWQBLKICS-UHFFFAOYSA-N 243.332 1.201 0 50 BDAA CC[C@H](C(=O)O)N1C(=O)c2ccccc2C1=O 57450 URWCIQUEFSJOJG-SECBINFHSA-N 233.223 1.146 0 50 BDAA CCCC(=O)n1nc(-c2cccnc2)nc1N 610463 AKHBGHIMIKHILP-UHFFFAOYSA-N 231.259 1.363 0 50 BDAA COc1cc2c(cc1-c1cc(=N)[nH]cn1)OCO2 2356141906 VMGDHCIEIGKOIJ-UHFFFAOYSA-N 245.238 1.293 0 50 BDAA CC(C)C(=O)N[C@@H](CC(=O)O)c1ccccc1 3121463 MXINFBPZEKFXRI-NSHDSACASA-N 235.283 1.975 0 50 BDAA COC(C)(C)CCC[C@H](C)[C@@H](O)CO 3160894 IABAOBVWYBZJEZ-UWVGGRQHSA-N 204.310 1.571 0 50 BDAA COc1ccc(C(=O)NCCN2CCCC2)cc1 4454487 AHLYFAKLKLMESK-UHFFFAOYSA-N 248.326 1.521 0 50 BDAA CCN(CC)C(=O)n1nnc2ccccc21 4867644 INOQBPBMTTYTIB-UHFFFAOYSA-N 218.260 1.741 0 50 BDAA Cc1cnn(C(=S)NCc2ccco2)c1 6492103 GQACGORRCQPKTN-UHFFFAOYSA-N 221.285 1.707 0 50 BDAA O=C(NCc1ccccc1)N1CCCC1 6702456 QGCXDVIAGVEYLT-UHFFFAOYSA-N 204.273 1.992 0 50 BDAA Cc1cc(C)c(S(=O)(=O)N(C)C)cc1C 7616269 WQWQMHDTTMIIRX-UHFFFAOYSA-N 227.329 1.862 0 50 BDAA Cc1cc(Cn2c(Cl)cccc2=O)on1 225471548 NQFLUGVOTPKUHC-UHFFFAOYSA-N 224.647 1.846 0 50 BDAA COc1c(Br)ccc(N)c1N 116420093 DDJZDDOQHVYOJF-UHFFFAOYSA-N 217.066 1.622 0 50 BDAA CC(C)(N)CNC(=O)c1csc(Cl)n1 864095883 KRDKOCFIIHSODB-UHFFFAOYSA-N 233.724 1.264 0 50 BDAA O=C(O)c1ccc2ccc(O)cc2c1O 116843982 ZCHMTTBBZBUJMA-UHFFFAOYSA-N 204.181 1.949 0 50 BDAA in-vitro Nc1ncccc1-c1nc2ncccc2[nH]1 21948319 FAXVWWJDBRREKT-UHFFFAOYSA-N 211.228 1.602 0 50 BDAA O=Cc1ccc(C(=O)O)cc1Br 34638968 GBKQIFMNYQGCEJ-UHFFFAOYSA-N 229.029 1.960 0 50 BDAA C[C@H](C(=O)O)N(C)C(=O)OCc1ccccc1 1726738 QGEQKVZQPWSOTI-SECBINFHSA-N 237.255 1.728 0 50 BDAA biogenic,in-vitro COC(=O)N[C@@H](CCc1ccccc1)C(=O)O 30834336 BAFWWCWWCIJIKN-JTQLQIEISA-N 237.255 1.428 0 50 BDAA biogenic,in-vitro Fc1cccc(-c2nnc(Cn3ccnn3)o2)c1 128066943 HHTWLJLAWSNCSV-UHFFFAOYSA-N 245.217 1.516 0 50 BDAA CC1(S(=O)(=O)N[C@@H]2C[C@H]3OCCC[C@H]23)CC1 333423874 MLIXEKMMXFXZMT-OPRDCNLKSA-N 245.344 1.026 0 50 BDAA Cc1ncc(C(=O)N[C@@H]2CC[C@@H](F)C2)[nH]1 334503297 VUKZIUFAKIAFFK-HTQZYQBOSA-N 211.240 1.339 0 50 BDAA CC1(C)C[C@@H](C2OCCO2)C2(C1)OCCO2 45071465 FSTFOWHGSBCWDN-VIFPVBQESA-N 228.288 1.539 0 50 BDAA Cc1n[nH]c(C)c1-c1nc(C(F)(F)F)nn1C 426593921 ZPTRSNFDMIJCKD-UHFFFAOYSA-N 245.208 1.841 0 50 BDAA CCOC(=O)[C@@H]1C(=O)Nc2cc(Cl)ccc21 95630708 YYZVTCVOHWAADX-VIFPVBQESA-N 239.658 1.939 0 50 BDAA in-vitro O=C(NC[C@@H]1CCCO1)[C@@H]1C[C@H]2CC[C@H]1C2 244177739 VHHHQUYMXWGGKH-FIQHERPVSA-N 223.316 1.718 0 50 BDAA O=C(O)c1c(Br)nn2c1CCC2 701726695 XLLUMDPUGDCXQU-UHFFFAOYSA-N 231.049 1.290 0 50 BDAA c1cnn(CCCN2CCc3nocc3C2)c1 670468958 JNZAYGDEEJQKMR-UHFFFAOYSA-N 232.287 1.320 0 50 BDAA COCCOc1c(F)cccc1OC 74937883 FERNQMOHLHAQLX-UHFFFAOYSA-N 200.209 1.860 0 50 BDAA in-vitro CO[C@](C)(C1CC1)[C@@H](C)N=c1nc(C)[nH]s1 408521368 QXCGNNDMKKDRHJ-HQJQHLMTSA-N 241.360 1.884 0 50 BDAA CC(C)(C)OC(=O)N1CC(C)(C(=O)O)C1 79016925 FNWBDXQPGAIDQH-UHFFFAOYSA-N 215.249 1.328 0 50 BDAA in-vitro OCC[C@@H]1CCCCN1Cc1ccc(F)cn1 170088135 FGBTZOZSGKRESI-ZDUSSCGKSA-N 238.306 1.958 0 50 BDAA CC(C)c1nnc(CN[C@@H](C)[C@H]2CCCO2)o1 170077399 MYRFCVAHGULKFD-VHSXEESVSA-N 239.319 1.850 0 50 BDAA CC(C)[C@H]1OCC[C@@H]1CNCc1ncc[nH]1 165412097 LEIBBMTXIYJLOH-ZYHUDNBSSA-N 223.320 1.560 0 50 BDAA COc1nccc2c(Br)n[nH]c12 85999818 ADZICYHPTJSUGX-UHFFFAOYSA-N 228.049 1.729 0 50 BDAA in-vitro C[C@@H]1CN(Cc2ccc(F)cn2)CCCO1 276411396 VSGGFGWNJULEKE-SNVBAGLBSA-N 224.279 1.832 0 50 BDAA CC(C)(C)OC(=O)N1CC=C(CO)CC1 98180611 XTXKANSXTANTFE-UHFFFAOYSA-N 213.277 1.546 0 50 BDAA in-vitro Cc1nn(C)c2nc(Cl)nc(Cl)c12 36533237 VBDCTFDIXXYZOO-UHFFFAOYSA-N 217.059 1.979 0 50 BDAA in-vitro N[C@H](Cc1cncc(C(F)(F)F)c1)C(=O)O 687762023 PEENUNXWDSRJMM-SSDOTTSWSA-N 234.177 1.055 0 50 BDAA Cc1ccc(F)cc1CNCCc1nnc[nH]1 195552874 YXNHKSMLLVGLGO-UHFFFAOYSA-N 234.278 1.585 0 50 BDAA Cc1nnc(CN2CCC(CN)CC2)s1 698347250 HJICWLJTCYXQID-UHFFFAOYSA-N 226.349 1.017 0 50 BDAA COc1nccnc1NCCn1cnc(C)c1C 1506427286 KUWFBWOXLGGEMD-UHFFFAOYSA-N 247.302 1.411 0 50 BDAA O=C(NCC1CSC1)N1C[C@H](F)[C@H](F)C1 1616034412 FJWYWXRTXPBMBY-OCAPTIKFSA-N 236.287 1.051 0 50 BDAA CCc1nn(C)c(NC(=O)[C@@H]2C=CCN2)c1CC 1529185134 KMXGXRXWMNXLIX-NSHDSACASA-N 248.330 1.011 0 50 BDAA CNC(=O)[C@@H](C)Oc1cc(C)ccc1C 13710094 KBABCPHBHFUHKH-SNVBAGLBSA-N 207.273 1.817 0 50 BDAA C=CC(=O)OCC(C)(C)COC(=O)C=C 1632622 MXFQRSUWYYSPOC-UHFFFAOYSA-N 212.245 1.471 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1C[C@H]2[C@H](CCO)[C@H]2C1 110915582 SSIJALKTEBLKKA-OWUUHHOZSA-N 227.304 1.482 0 50 BDAA Cc1nc2ccnn2c(C)c1CCC(=O)O 2800004 KKNZEDKUTOBTGU-UHFFFAOYSA-N 219.244 1.363 0 50 BDAA in-vitro C=C(C)C(=O)O[C@H]1[C@H]2OC(=O)[C@@H]3C[C@H]1C[C@H]23 112994132 JJMQLQLMPJLIPZ-ZOZBQHSOSA-N 222.240 1.056 0 50 BDAA N[C@@H]1CCN(C(=O)[C@H]2C[C@H]2c2cccc(F)c2)C1 237921358 MNCQTIITVDGPOL-AGIUHOORSA-N 248.301 1.489 0 50 BDAA Cc1cnc(C)c(N2CC[C@@H]3NCCC[C@@H]3C2)n1 160786510 HTBXKAVHRUPHOL-OLZOCXBDSA-N 246.358 1.672 0 50 BDAA CCN1CCN(C[C@H]2CCCCCN2)CC1 34792351 WOKYNTLBARCHPE-CYBMUJFWSA-N 225.380 1.156 0 50 BDAA in-vitro CC(C)n1ccc(C(=O)N[C@H](C)C2CC2)n1 264913285 QHOMZVXZLOIAFO-SECBINFHSA-N 221.304 1.992 0 50 BDAA OCc1ccccc1OCCn1ccnc1 16489074 MZSDMALCQZKLPS-UHFFFAOYSA-N 218.256 1.454 0 50 BDAA Cc1occc1C(=O)N1C[C@H](C)O[C@@H](C)C1 16604951 GZXMRKQMLJPSEA-IUCAKERBSA-N 223.272 1.837 0 50 BDAA CCN1CCN(c2ccc(N)cc2F)CC1 20352153 IRLDCHVGDGNGFK-UHFFFAOYSA-N 223.295 1.550 0 50 BDAA in-vitro CC(C)(C)OC(=O)N[C@H]1CCCC[C@@H]1N 4202980 AKVIZYGPJIWKOS-IUCAKERBSA-N 214.309 1.781 0 50 BDAA in-vitro CN(C)[C@@H]1C[C@H](NC(=O)c2cccn2C)C1(C)C 585129882 APTSWXIKAXDCJX-NWDGAFQWSA-N 249.358 1.484 0 50 BDAA O=C(c1cc2ncccc2o1)N1CCC[C@@H](O)C1 824120976 SMNRFSDYCIHTCM-SECBINFHSA-N 246.266 1.425 0 50 BDAA Cc1cc(C(=O)N2C[C@@H]3[C@@H](C2)[C@H]2C=C[C@H]3O2)on1 1120655289 RBFGPFCKHVCFBV-GWOFURMSSA-N 246.266 1.008 0 50 BDAA O[C@H]1CCC[C@H]1Sc1nc2cncnc2[nH]1 1875282252 VBTBOTCWBJVVKO-JGVFFNPUSA-N 236.300 1.358 0 50 BDAA O=C(O)C1(C(=O)N2C[C@H]3CCCC[C@H]3C2)CC1 154972813 DQDIMSKNJXFVRP-AOOOYVTPSA-N 237.299 1.500 0 50 BDAA COCCC1CCN(CCc2ncc[nH]2)CC1 670441120 GSTNSKAQYIKXPM-UHFFFAOYSA-N 237.347 1.701 0 50 BDAA Cc1cc(C(=O)N2C[C@@H](O)[C@H](F)C2)ccc1F 952982513 ARIZZABAYHBMQT-GHMZBOCLSA-N 241.237 1.289 0 50 BDAA O=C(O)[C@@H]1C[C@H]2CC[C@@H]1N(C(=O)c1cc[nH]c1)C2 2325799816 ZJWFMQALTNEGJV-IEBDPFPHSA-N 248.282 1.340 0 50 BDAA CCNC(=O)[C@@]12CC[C@@](C)(C(=O)C1)C2(C)C 167268 PDHDARKGOWOPFL-QWHCGFSZSA-N 223.316 1.908 0 50 BDAA O=C(O)CC[P@](=O)(O)CN1CCCCCC1 266007 RUUBKIYPJXOWKD-UHFFFAOYSA-N 249.247 1.565 0 50 BDAA Cc1ccc2[nH]c(CCC(=O)O)nc2c1 513941 YYJSUIBVPUFHLD-UHFFFAOYSA-N 204.229 1.889 0 50 BDAA COC(=O)C[C@H]1Nc2ccccc2SC1=O 532877 PAEFXQBNXDGIGO-MRVPVSSYSA-N 237.280 1.663 0 50 BDAA CCOC(=O)CC[C@H](C(C)=O)C(=O)OCC 1675335 NNOGMCQLKMLNPL-SECBINFHSA-N 230.260 1.098 0 50 BDAA Cc1cccc(C(=O)NCCCN(C)C)c1 2464243 XLCFDPDYCBHSGJ-UHFFFAOYSA-N 220.316 1.677 0 50 BDAA CCS(=O)(=O)c1ccc(CC(=O)O)cc1 3750856 FJOLLUNLZJLQMN-UHFFFAOYSA-N 228.269 1.107 0 50 BDAA CC[C@H](NC(=O)OCc1ccccc1)C(=O)O 4762225 SZQMTCSQWUYUML-JTQLQIEISA-N 237.255 1.776 0 50 BDAA O=C1[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)N1c1nccs1 100865144 BJRMROHFZNCHNQ-JBDRJPRFSA-N 248.307 1.679 0 50 BDAA O=C1N[C@H](c2ccccn2)Nc2ccccc21 9607400 NTZOOVUEDABBOI-GFCCVEGCSA-N 225.251 1.936 0 50 BDAA C[C@@H]1CCCN1Cc1nc(-c2ccncn2)no1 349650388 KDVWMMZQJANUPN-SECBINFHSA-N 245.286 1.511 0 50 BDAA C[C@@H]1CN(Cc2ccccc2)CC[C@@H]1O 34104302 FMHMBUYJMBGGPO-YPMHNXCESA-N 205.301 1.889 0 50 BDAA CC1(C(=O)N[C@H]2CCOC3(CCC3)C2)COC1 335976592 FFLIJMJTCDSZHG-JTQLQIEISA-N 239.315 1.241 0 50 BDAA CNC[C@H](C)CNC(=O)c1ccoc1C 132648736 PJROKRSGUFXNNL-QMMMGPOBSA-N 210.277 1.173 0 50 BDAA CCN(CC)c1nc(N)cc(C2=CCNCC2)n1 426380050 ZRKATSDLZFLEFQ-UHFFFAOYSA-N 247.346 1.282 0 50 BDAA Cn1cc(OCc2ccccc2)c(=O)cc1CN 84968979 NBKRGGUCKYZORI-UHFFFAOYSA-N 244.294 1.423 0 50 BDAA O=C(O)C12CCCC(C(=O)O)(CC1)CC2 238682273 LVQWSNJMAGOMIY-UHFFFAOYSA-N 212.245 1.886 0 50 BDAA CN[C@H](C)COc1ccc(C(C)=O)cc1 96027913 GLYDQANAMULFPJ-SECBINFHSA-N 207.273 1.876 0 50 BDAA CCn1cc(-c2ccn(C(C)C)n2)nn1 2325777936 PPDWWAZFESHLOA-UHFFFAOYSA-N 205.265 1.742 0 50 BDAA C[C@@H](CCc1ccccc1)NC(=O)N1CC(O)C1 534578929 WPIVIWQYPOWTPG-NSHDSACASA-N 248.326 1.394 0 50 BDAA CCCC[C@H](NS(C)(=O)=O)c1cccnc1 534590784 XGFFJOZANJHLHJ-NSHDSACASA-N 242.344 1.862 0 50 BDAA Oc1cc(NCC2(CN3CCCC3)CC2)ncn1 584885046 AYKXOIBNAPKIIT-UHFFFAOYSA-N 248.330 1.470 0 50 BDAA CC[C@H](N)[C@]1(O)CCN(C(=O)OC(C)(C)C)C1 958528429 OSVAGXQNSGDYID-CABZTGNLSA-N 244.335 1.096 0 50 BDAA COC(=O)/C=C/c1cnc2c(c1)CCCO2 66054471 HPKGMTGRIYMHNJ-SNAWJCMRSA-N 219.240 1.593 0 50 BDAA in-vitro CC[C@@H](CO)NC(=O)c1cc(C)cc(C)c1O 305788566 BYFGOCLJVZAZKP-JTQLQIEISA-N 237.299 1.510 0 50 BDAA CCOC(=O)[C@@H]1C=NN(Cc2ccccc2)C1=O 170591296 GVIPUBBLQQVAMC-LLVKDONJSA-N 246.266 1.194 0 50 BDAA CCOCC[S@](=O)c1ccoc1C 189636126 ANPZQHJLSVFZSY-ZDUSSCGKSA-N 202.275 1.732 0 50 BDAA CC(C)(C)OC(=O)N[C@@H]1C[C@H]2C[C@H]1C[C@H]2N 708291557 RFIXMSWESLSEBY-UTINFBMNSA-N 226.320 1.637 0 50 BDAA CCC[C@@H](C)C(=O)N1CCOC[C@@]12CCOC2 194439705 QYQLOSLUXFVAOM-YPMHNXCESA-N 241.331 1.441 0 50 BDAA Cc1ccc(-n2c(=O)cc(C)n2C)cc1 119912 CSVSLJZHBKTVNT-UHFFFAOYSA-N 202.257 1.793 0 50 BDAA in-vitro CS(=O)(=O)c1ccc(Cl)c(N)c1 2170681 JZYXWKXXTIMVOA-UHFFFAOYSA-N 205.666 1.326 0 50 BDAA in-vitro Cc1cccc(C(=O)N[C@H]2CC[C@@H]2O)c1F 713878716 VRNXLFXGVBSUTP-UWVGGRQHSA-N 223.247 1.387 0 50 BDAA Nc1cc(Cl)cc(N2CCOCC2)n1 113380496 SHZJIAVOOLFOFD-UHFFFAOYSA-N 213.668 1.154 0 50 BDAA in-vitro CC[C@H](C(=O)NCCO)c1ccccc1 3002027 NKPBLKXMVFJMDD-NSHDSACASA-N 207.273 1.289 0 50 BDAA COC(=O)c1nc(Cl)nc(Cl)c1N 1718981 ZYKZBDOQIWZNNN-UHFFFAOYSA-N 222.031 1.152 0 50 BDAA in-vitro O=C(c1ccc[nH]1)N1CCC(F)(F)C1 335958568 RQLUCEWBWPZYLT-UHFFFAOYSA-N 200.188 1.496 0 50 BDAA c1ccc(C23CC4CN(CCN(C4)C2)C3)cc1 19300021 HFLGGYOWRMUEKD-UHFFFAOYSA-N 228.339 1.576 0 50 BDAA C[C@H](Cn1cccn1)NC[C@@H]1CCCC[C@@H]1O 122681072 XOMCCNFVZYDPGH-AGIUHOORSA-N 237.347 1.412 0 50 BDAA CNc1ccccc1CNC[C@]1(C)CCC(=O)N1 902586639 GEWOVKIEYFLJCA-AWEZNQCLSA-N 247.342 1.487 0 50 BDAA CCOC(=O)c1cccc(OC[C@@H](C)N)c1 1857780521 NOMAXEMRGFAMPY-SECBINFHSA-N 223.272 1.589 0 50 BDAA N[C@@]1(c2cccc(OC(F)F)c2)CCOC1 1857784965 ZPXVVOVFFCGNQO-NSHDSACASA-N 229.226 1.862 0 50 BDAA C=CC(=O)Nc1cnn(C2CCOCC2)c1C 863971359 QFLMLTTUIPMSLK-UHFFFAOYSA-N 235.287 1.668 0 50 BDAA O=C1Nc2cc(F)cc(Br)c2C1=O 1776011040 STSREPGKTSFNQI-UHFFFAOYSA-N 244.019 1.723 0 50 BDAA COC(=O)C[C@@H](O)CCc1ccc(OC)cc1 71783658 BIQNHKQJWNUDRV-NSHDSACASA-N 238.283 1.552 0 50 BDAA Cc1nc(-c2noc([C@]34CC[C@H]3CNC4)n2)co1 1615541423 DWCOJETXRMIDGV-UFBFGSQYSA-N 246.270 1.284 0 50 BDAA CN(C)S(=O)(=O)c1ccc(Cl)cc1 1597180 QFNLRDMGDKMXBO-UHFFFAOYSA-N 219.693 1.590 0 50 BDAA c1nc2c([nH]1)CCN[C@H]2c1ccc2c(c1)OCO2 1730853 UIXFLQKJUPTGRF-LBPRGKRZSA-N 243.266 1.374 0 50 BDAA biogenic COCCNc1ncnc2ccc(C)cc12 1780071 KFOOGDOMAVEAHL-UHFFFAOYSA-N 217.272 1.997 0 50 BDAA Cc1cc(-c2ccc(CCN)cc2)nc(=N)[nH]1 2356141499 DXZULMBJBWXMKK-UHFFFAOYSA-N 228.299 1.366 0 50 BDAA CC(C)(C)c1ccc(C[C@@H](N)C(=O)O)cc1 2392306 CSJZKSXYLTYFPU-LLVKDONJSA-N 221.300 1.939 0 50 BDAA OCCNCCCOc1ccc(Cl)cc1 2899267 VIEUMYFGKTXPHE-UHFFFAOYSA-N 229.707 1.691 0 50 BDAA Cc1nc(N)ncc1S(=O)(=O)c1ccccc1 57530738 HITZCQASBRPICC-UHFFFAOYSA-N 249.295 1.200 0 50 BDAA CCCC(=O)NCCC1CCN(C)CC1 134044113 VNSHLSIOVLDKFU-UHFFFAOYSA-N 212.337 1.635 0 50 BDAA CC(=O)COc1ncn(-c2ccccc2)n1 1389311 YREGRGNBFQJGRR-UHFFFAOYSA-N 217.228 1.235 0 50 BDAA CC[C@H](N=c1ccc2nncn2[nH]1)[C@H]1CC1(C)C 418980576 AIIFRICSERRZBD-ZJUUUORDSA-N 245.330 1.783 0 50 BDAA CCn1nccc1C(=O)NCc1ccc(F)cc1 1429172 KPLAHZJAEHAQQZ-UHFFFAOYSA-N 247.273 1.972 0 50 BDAA CCOC(=O)[C@H](N)Cc1ccc(F)cc1 61892895 RNFBCJJCMLRNIG-SNVBAGLBSA-N 211.236 1.259 0 50 BDAA CN(CCC[C@H]1CCCO1)C1CCNCC1 67855729 LVAMJBIFPIAFMK-ZDUSSCGKSA-N 226.364 1.629 0 50 BDAA C[C@H](Oc1ccccc1-c1cnn(C)c1)C(N)=O 32597971 IFMFBTUYLUAHBA-VIFPVBQESA-N 245.282 1.340 0 50 BDAA O=C(O)c1nc(Br)cs1 38540357 AYUAEJPYEJEHJN-UHFFFAOYSA-N 208.036 1.604 0 50 BDAA in-vitro CC(=O)c1cccc(NC(=O)c2cnn(C)c2)c1 999961 LOJQLQHPLIWDMB-UHFFFAOYSA-N 243.266 1.875 0 50 BDAA Cc1c(N)cc(S(=O)(=O)O)cc1Cl 2584559 RSCRGMCYBCTJGF-UHFFFAOYSA-N 221.665 1.477 0 50 BDAA CCc1cc(N[C@@H](C)CO)n2nc(C)c(C)c2n1 72457859 JRHOPUBGYGBOEQ-QMMMGPOBSA-N 248.330 1.701 0 50 BDAA CCCCCNC(=O)[C@@H](N)c1ccccc1 34689324 BVBVOYDAGRVTPH-LBPRGKRZSA-N 220.316 1.993 0 50 BDAA Cc1nccc(COC(=O)[C@@H]2[C@H]3CCCO[C@H]32)n1 368450233 PWCSSBFVYLJGDN-IJLUTSLNSA-N 248.282 1.253 0 50 BDAA C[C@H](C(=O)N1CCC[C@H]1C(=O)O)c1cccnc1 237409777 DEEFIDSIQKPVOF-ONGXEEELSA-N 248.282 1.261 0 50 BDAA Oc1ccc(CN2CCOCC2)c(F)c1 215115852 VFIQXFLIPXPYEU-UHFFFAOYSA-N 211.236 1.364 0 50 BDAA C[C@H](NC(=O)C1(O)CCCC1)C(C)(F)F 334696687 OAAAXOSRGCBCNV-ZETCQYMHSA-N 221.247 1.451 0 50 BDAA OC[C@@H](O)COc1ccccc1C(F)(F)F 71774117 SAIGEQLAEWCBEZ-SSDOTTSWSA-N 236.189 1.437 0 50 BDAA O=C1CC[C@]2(CCCO2)[C@@]12CCCCO2 43763586 VLUORJRHCYUSDW-VXGBXAGGSA-N 210.273 1.838 0 50 BDAA CN(C)c1ncc(C(F)(F)F)cc1N 86033150 RISXUTSJITYHAG-UHFFFAOYSA-N 205.183 1.749 0 50 BDAA CCCCN(C)C(=O)c1nnc2nc(C)ccn12 426545225 WAIHWAOEWPCVTQ-UHFFFAOYSA-N 247.302 1.305 0 50 BDAA N[C@H]1CCN(C(=O)NCC2CCCCC2)C1 335109180 LJYFERHIQYBCBS-NSHDSACASA-N 225.336 1.309 0 50 BDAA Cc1nccc(C[C@@H]2CCC[C@@H]3CNC[C@H]32)n1 245204453 BIVAKOCSMKQQMP-SCRDCRAPSA-N 231.343 1.963 0 50 BDAA Cc1cn2ncc(C(=O)OC(C)(C)C)c2nc1O 261508230 QPDBJIIQFAJLMS-UHFFFAOYSA-N 249.270 1.699 0 50 BDAA Cc1n[nH]cc1-c1nc(C(F)(F)F)nn1C 534642898 JKIPHDFFIQRHEC-UHFFFAOYSA-N 231.181 1.532 0 50 BDAA O=C1C[C@H](C(F)(F)F)C2(CCOCC2)CN1 299805202 CMLXVNHIFXHOLC-ZETCQYMHSA-N 237.221 1.482 0 50 BDAA O=Cc1cc(C(=O)O)ccc1OC(F)F 585138929 LVYHMYHVBALDPY-UHFFFAOYSA-N 216.139 1.799 0 50 BDAA CN(C)c1cc(-c2cnc(C(=O)O)nc2)ccn1 675070034 OPQHYVOGSJUPOE-UHFFFAOYSA-N 244.254 1.303 0 50 BDAA Cc1cc2c[nH]nc2cc1[C@@H]1C[C@H](C)[C@@H](N)CN1 757213824 RBCUFBRFENJLTC-WFBYXXMGSA-N 244.342 1.869 0 50 BDAA O=C(CCc1ccon1)N[C@]12CCC[C@@H]1NCC2 1344504398 GPTGRRFSVHBQDK-AAEUAGOBSA-N 249.314 1.008 0 50 BDAA CC[C@@H]1CN([C@H]2CCN(C)C2=O)CCS1 245339311 RXESVYREDFPZJP-ZJUUUORDSA-N 228.361 1.045 0 50 BDAA COC(=O)c1cc(NN)ccc1Cl 72399552 YYTNJVXRPIDFSQ-UHFFFAOYSA-N 200.625 1.412 0 50 BDAA in-vitro C[C@H](O)C[C@H](C)NC(=O)[C@@]1(C)CCCOC1 408180010 LIIVXOIAYLJLQK-NHCYSSNCSA-N 229.320 1.079 0 50 BDAA C[C@@H]1[C@H](Cc2ccccc2)CCN1C(=O)CN 269061111 KHRRBQVDIKCTEE-YPMHNXCESA-N 232.327 1.425 0 50 BDAA CC(C)(C)C[C@@H](CO)Nc1cnccn1 269384102 AAFSQBMHFCOCHZ-VIFPVBQESA-N 209.293 1.686 0 50 BDAA COc1ccccc1C[C@H](C)N(C)CC(=O)O 86725853 MKEPRRYIAXHMPC-JTQLQIEISA-N 237.299 1.643 0 50 BDAA CCOC(=O)Cc1cnc(Cl)nc1 90225706 RTSBRQPXTQXJFJ-UHFFFAOYSA-N 200.625 1.236 0 50 BDAA in-vitro C=CC(=O)N1CCn2cccc2[C@@H]1CC 585122698 HKWWEWKLNVKQNS-JTQLQIEISA-N 204.273 1.967 0 50 BDAA CC1(CNC2CSCCSC2)COC1 1506396655 IYOWVYPMNAZAFS-UHFFFAOYSA-N 233.402 1.461 0 50 BDAA C=CC(=O)N1CCC[C@@H]1c1noc(CC)n1 1616044980 SRIGVNGMOPAOQY-MRVPVSSYSA-N 221.260 1.482 0 50 BDAA Cc1cc(CN(C)CCn2cnnc2C)on1 1506410864 GGTTZTMPNOLMLG-UHFFFAOYSA-N 235.291 1.015 0 50 BDAA COc1ccc(N2C(=O)CCC2=O)cc1 240400 MHZVVJBHJQRDQI-UHFFFAOYSA-N 205.213 1.349 0 50 BDAA in-vitro CC(C)(C)NS(=O)(=O)c1cccc(N)c1 3888677 KLQVFEHOLLUULE-UHFFFAOYSA-N 228.317 1.346 0 50 BDAA in-vitro OC[C@H]1CCCN(Cc2cncc(F)c2)C1 231888851 OPENWPOZSKOQFV-JTQLQIEISA-N 224.279 1.425 0 50 BDAA CO[C@@H]1CC[C@H](Nc2ncnc(N)c2Cl)C1 234986407 XBGLPEREQOROIA-NKWVEPMBSA-N 242.710 1.692 0 50 BDAA CC1(C)C[C@@H]1C(=O)N[C@H]1CC[C@H](O)CC1 245532189 XXZDEAKQHDXNOZ-OPRDCNLKSA-N 211.305 1.452 0 50 BDAA CC[C@H](CCO)CNc1ccc2nc(C)nn2n1 252497009 PXJHJYIWVXGFEM-SNVBAGLBSA-N 249.318 1.253 0 50 BDAA CC(C)n1cc(Br)c(C(=O)O)n1 11920475 ZLQGMHAFGMQGTD-UHFFFAOYSA-N 233.065 1.925 0 50 BDAA c1cc(-c2noc([C@H]3CCCN3)n2)ccn1 19089624 VSJDOOYVZDYJOU-SECBINFHSA-N 216.244 1.556 0 50 BDAA O=C1COCC2(CCC2)N1Cc1ccccc1 204944499 SABNNCKHZVLGMJ-UHFFFAOYSA-N 231.295 1.968 0 50 BDAA CCOCCOc1ccccc1C(=O)O 9826412 QKQIDUFDIUHVFF-UHFFFAOYSA-N 210.229 1.800 0 50 BDAA in-vitro O=C(O)c1ccc2[nH]c(C(=O)O)cc2c1 2582702 MUABQYJAPOQWCH-UHFFFAOYSA-N 205.169 1.564 0 50 BDAA in-vitro CC1(C)[C@@H]2CC(C(=O)O)(n3ccnc3)C[C@H]21 1875273888 BOXQJZYJNCWUOU-RKDXNWHRSA-N 220.272 1.729 0 50 BDAA CCN1CCN(Cc2ccccc2OC)CC1 19537144 XNJLANMBXJZIEH-UHFFFAOYSA-N 234.343 1.833 0 50 BDAA COCCNCCNC(=O)[C@H]1CCC[C@H](C)C1 237306651 ULZBLAOVQLIGPQ-RYUDHWBXSA-N 242.363 1.165 0 50 BDAA Cc1cc2n[nH]cc2cc1OCCOCCO 1775991938 PHQFQOPTTBNCHI-UHFFFAOYSA-N 236.271 1.259 0 50 BDAA Nc1nccnc1C(=O)N1CC[C@H]2CCC[C@H]21 330224129 AOBYKNLLUYUTSG-RKDXNWHRSA-N 232.287 1.073 0 50 BDAA Cc1cc(O)nc(CNc2nccc(C)n2)n1 894376978 IULLJDKCJNOECM-UHFFFAOYSA-N 231.259 1.201 0 50 BDAA COc1nc(Nc2ccc(C)cc2)nc(OC)n1 206626 CFBPDUZZJJTJRT-UHFFFAOYSA-N 246.270 1.941 0 50 BDAA CC[C@@H](C)NS(=O)(=O)c1cccs1 241683 XKFBXTIWCYHLHD-SSDOTTSWSA-N 219.331 1.825 0 50 BDAA COC(=O)[C@@H]1CC(=O)N(c2ccc(C)c(C)c2)C1 313897 PYMAVONUJAAVEB-LLVKDONJSA-N 247.294 1.829 0 50 BDAA CC(=O)n1nc(-c2ccccc2)nc1N 350115 BVZXLAVNQAOTHA-UHFFFAOYSA-N 202.217 1.187 0 50 BDAA CCN(CC)C(=O)[C@@H]1CC(=O)OC1(C)C 379472 KQEOLVGEUGJPBM-QMMMGPOBSA-N 213.277 1.197 0 50 BDAA CCNC(=S)Nc1ccc(NC(C)=O)cc1 397532 DNOSJWLCWMYYMH-UHFFFAOYSA-N 237.328 1.951 0 50 BDAA COC[C@H](C)NC1Cc2ccccc2C1 757838 FXLAETVLXIQJQA-JTQLQIEISA-N 205.301 1.778 0 50 BDAA CCCc1nnc2n1[C@@H](C)C(=O)N1CCC[C@H]21 2356136457 VPFHYZZSKDUOSC-DTWKUNHWSA-N 234.303 1.469 0 50 BDAA COC[C@H](C)NC(=O)/C=C/c1ccccc1 2856314 RBUFIFMGDIRRDW-FBOQAHMBSA-N 219.284 1.851 0 50 BDAA O=C(O)[C@@H]1C[C@@H](Cc2ccc(Cl)cc2)CN1 4241335 BQRKLZOSDYHVMW-KOLCDFICSA-N 239.702 1.945 0 50 BDAA CN1C(=O)/C(=C/c2ccccc2)NC1=S 4725635 UVWHXBYLNTYWLA-CLFYSBASSA-N 218.281 1.374 0 50 BDAA CCOC(=O)c1ccc(OCCOC)cc1 8722876 RKRDFYJTANWHRR-UHFFFAOYSA-N 224.256 1.889 0 50 BDAA CCCc1noc([C@H](C)N2CCC[C@@H](O)C2)n1 229120156 HWGVIKQSJNTHQJ-VHSXEESVSA-N 239.319 1.540 0 50 BDAA CC(C)CCC(=O)NCCn1ccccc1=O 353628591 GZHACQONJKXDAY-UHFFFAOYSA-N 236.315 1.401 0 50 BDAA COc1cc2[nH]c(C(=O)O)c(N)c2cc1OC 1235070 PSJDQVPABGAQTK-UHFFFAOYSA-N 236.227 1.466 0 50 BDAA CCOC(=O)Cn1c(=O)cc(C)c2ccccc21 1398439 GKGCZAUBJQSKOF-UHFFFAOYSA-N 245.278 1.873 0 50 BDAA C[C@@]1(O)NC(=O)O[C@@]1(C)CCc1ccccc1 1421475 SSVGCPJHIGGIFS-STQMWFEESA-N 235.283 1.826 0 50 BDAA O=C1C[C@H](SC2=NCCS2)CO1 36646365 QGDUIMKEMJUQMC-YFKPBYRVSA-N 203.288 1.138 0 50 BDAA CO[C@H]1CCCN(C(=O)c2ccc(C)nc2C)C1 76244531 MDBLQXZQJRIGEX-LBPRGKRZSA-N 248.326 1.949 0 50 BDAA CCCCCN(CCO)c1ncnc2[nH]ccc12 356219313 LIPLQHLPKANCLG-UHFFFAOYSA-N 248.330 1.947 0 50 BDAA O=C(O)c1sc(C(=O)O)c2c1OCCCO2 34483854 MCLQXEPXGNPDHG-UHFFFAOYSA-N 244.224 1.306 0 50 BDAA O=C(O)CCCNC(=O)c1c[nH]c2ncccc12 262767877 SZPATNUOXZKJSW-UHFFFAOYSA-N 247.254 1.158 0 50 BDAA COC(=O)c1cc(Cl)ccc1-n1cncn1 222905050 FBTLGXUCBGYJNZ-UHFFFAOYSA-N 237.646 1.707 0 50 BDAA CN(C)c1ccc(I)cn1 85391933 KWBFQSXLPGXDAP-UHFFFAOYSA-N 248.067 1.752 0 50 BDAA Brc1ccc(N2CCOCC2)cn1 44121162 KXPAVTLIMQDWAW-UHFFFAOYSA-N 243.104 1.681 0 50 BDAA CN(C)[C@]12CCCCC1=CCS(=O)(=O)C2 45027686 QMXDZASWKSKQRJ-NSHDSACASA-N 229.345 1.216 0 50 BDAA CCCn1nccc1-c1cncc(N(C)C)n1 426581311 RCVPAIOZCCQVNN-UHFFFAOYSA-N 231.303 1.816 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2C[C@H]3C[C@H]2[C@H]1C3=O 238850456 BSRHWVOTMNLLAN-JLIMGVALSA-N 237.299 1.831 0 50 BDAA Fc1cnc(N2CCCC[C@H]2c2nnc[nH]2)nc1 294463895 UNATWHOPPFSNOE-VIFPVBQESA-N 248.265 1.465 0 50 BDAA CCOC(=O)c1cc2scnc2n1C 238293309 XWFJPGZVQINIEB-UHFFFAOYSA-N 210.258 1.812 0 50 BDAA C=CC(=O)NCc1ncn2c1CCCC2 2325893889 VXJPQMXSLKLEEZ-UHFFFAOYSA-N 205.261 1.022 0 50 BDAA CCCn1c[n+](Cc2ccccc2)cn1 252483651 FGMPUWOCYJMDFU-UHFFFAOYSA-N 202.281 1.629 0 50 BDAA C[C@@H](CC(=O)N1CCC[C@@H]1CN)c1ccncc1 299738684 FFQIDPSXCZDTTK-WCQYABFASA-N 247.342 1.525 0 50 BDAA CC(=O)O[C@@H]1[C@@H]2[C@H]3C[C@H]4[C@@H]2S[C@@H]2[C@@H]4[C@H]3[C@H]12 253492335 PJUWVJLCTJNVIF-JKCLXKNUSA-N 222.309 1.544 0 50 BDAA CCc1nc(-c2ccccc2C(=O)O)nn1C 534637799 FHANVSKVHINEKL-UHFFFAOYSA-N 231.255 1.743 0 50 BDAA Cn1ccc(COc2ccccc2C(=O)O)n1 211631273 JSZKLQWHVDIAKK-UHFFFAOYSA-N 232.239 1.697 0 50 BDAA CN(Cc1ccco1)C(=O)Nc1cnns1 170609578 CWUMCYRERMBQAQ-UHFFFAOYSA-N 238.272 1.795 0 50 BDAA CCN(CC)CCCSc1nnc(C)[nH]1 170619152 QJMOLOSSFOOAEN-UHFFFAOYSA-N 228.365 1.937 0 50 BDAA Cc1cc(CN(C)c2ncc(F)cn2)no1 269437343 AGHPXOGIOJUVMC-UHFFFAOYSA-N 222.223 1.549 0 50 BDAA C[C@H](CC(=O)O)NC(=O)c1ocnc1C1CC1 630131166 GBQCOHWEOUYNQF-ZCFIWIBFSA-N 238.243 1.145 0 50 BDAA COC(=O)[C@H]1CCCN1Cc1ccccc1 96287655 NGJACAHAGMHHQT-GFCCVEGCSA-N 219.284 1.824 0 50 BDAA in-vitro CN(C[C@@H](O)C(C)(C)C)C[C@H](O)C(C)(C)C 1772718194 XGPJBZQMURAYDH-PHIMTYICSA-N 231.380 1.732 0 50 BDAA O=C(N[C@@H]1CCc2ccccc2C1)[C@H](O)C1CC1 665396373 FKDKCTOUVPDCET-ZIAGYGMSSA-N 245.322 1.431 0 50 BDAA c1ccc2c(c1)CCN(CC[C@@H]1COCCO1)C2 1775981508 LRQPWBMFUVWWTB-OAHLLOKOSA-N 247.338 1.850 0 50 BDAA C[C@H]1CCc2nc(-c3cnn(C)c3)nc(O)c2C1 1776004058 MGKPRRDAMYIQIK-QMMMGPOBSA-N 244.298 1.708 0 50 BDAA O=C(NCC1=CCCCC1)[C@@H]1CCCNCC1 1857689835 MEZXJBQGGAGIED-CYBMUJFWSA-N 236.359 1.993 0 50 BDAA Cc1c(Br)c(=O)c(C(=O)O)cn1C 211308937 VTPAKOBZORPXHR-UHFFFAOYSA-N 246.060 1.154 0 50 BDAA CCCCCCn1c(=O)[nH]c2c(c1=O)CCC2 2294363 XJTHUADKAWGEKM-UHFFFAOYSA-N 236.315 1.606 0 50 BDAA CCn1ncc(-c2cc(C(=O)O)no2)c1C 2538054 ICZFVKOUEQVVPE-UHFFFAOYSA-N 221.216 1.565 0 50 BDAA in-vitro NC(=O)c1ccc(CN2CCCC2)cc1 10338536 VLEASPASLXBYCQ-UHFFFAOYSA-N 204.273 1.381 0 50 BDAA NCC[C@@H]1CCN(C(=O)C2CCCC2)C1 159998408 FXGSXSDUOITNEY-SNVBAGLBSA-N 210.321 1.374 0 50 BDAA C[C@H](Cc1ccc2c(c1)OCO2)C(=O)O 11976615 DBXAHUCZEXVUKS-SSDOTTSWSA-N 208.213 1.679 0 50 BDAA C[C@H]1CCCC[C@H]1N1CNC(=S)NC1 14608227 DAOIUOGPJFGLRR-DTWKUNHWSA-N 213.350 1.260 0 50 BDAA CCS(=O)(=O)c1cc(Cl)cc(CO)c1 158990838 NCPIPZLVUACVJQ-UHFFFAOYSA-N 234.704 1.626 0 50 BDAA Cc1cc(N2CCN(C)CC2)ccc1N 3887926 DTEFRDRZJUCTLM-UHFFFAOYSA-N 205.305 1.329 0 50 BDAA in-vitro C[C@@H]1[C@@H](NC(=S)NN)CCC[C@H]1C 238850833 CWRNCGLPEHAFHA-CSMHCCOUSA-N 201.339 1.149 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CCc2ccnc(N)c2C1 950756022 AIYRKJLLYKQRES-UHFFFAOYSA-N 249.314 1.957 0 50 BDAA O=C(NO[C@H]1CCOC1)[C@H]1C=CCCC1 1875259634 WVBGQPZYJRBRCJ-UWVGGRQHSA-N 211.261 1.179 0 50 BDAA CC(C)n1ccc(-c2cnnc(O)c2)n1 1875291877 OMSNYMDWPHNUNN-UHFFFAOYSA-N 204.233 1.627 0 50 BDAA C=CC(=O)N1CCC[C@@H]1C(C)(C)C(=O)O 1776006733 ZFYPUQWEVHOFJC-MRVPVSSYSA-N 211.261 1.274 0 50 BDAA CC(=O)CSc1nnc2[nH]c3ccccc3n12 4268608 YUSMDBRLCBIPRI-UHFFFAOYSA-N 246.295 1.892 0 50 BDAA O=C(O)[C@@H]1CCCN1C(=O)Cc1ccccc1 76075 UBQCWSGRNIOFFC-NSHDSACASA-N 233.267 1.305 0 50 BDAA CC1(C)[C@H](C(=O)O)CC[C@]1(C)C(=O)O 80850 LSPHULWDVZXLIL-QUBYGPBYSA-N 200.234 1.598 0 50 BDAA endogenous,in-man CCOC(=O)c1cn(C)nc1C(F)(F)F 167418 ZZEXDJGNURSJOF-UHFFFAOYSA-N 222.166 1.616 0 50 BDAA CCn1c(C)nc2cc(S(N)(=O)=O)ccc21 176855 FVPLCKBROKGHJR-UHFFFAOYSA-N 239.300 1.012 0 50 BDAA O=C1CNC(=S)N1c1nc2ccccc2s1 549786 FKMKLSCQOTYBTC-UHFFFAOYSA-N 249.320 1.517 0 50 BDAA COc1cccc(C(=O)CCC(=O)O)c1OC 2580010 QUWHEXSRYUEKHA-UHFFFAOYSA-N 238.239 1.751 0 50 BDAA CN1CCC(NC(=O)c2ccccc2)CC1 4749664 ASFVKOYNTPOQKK-UHFFFAOYSA-N 218.300 1.511 0 50 BDAA CCOc1ccc(S(N)(=O)=O)cc1C 4858717 JCRJQZODRLHRJV-UHFFFAOYSA-N 215.274 1.041 0 50 BDAA CC(=O)Nc1ccccc1O[C@@H]1CCNC1 51783803 QXZOPZYIWQPHQC-SNVBAGLBSA-N 220.272 1.386 0 50 BDAA C[C@H](c1nncn1-c1cccnc1)n1cccn1 67895902 PAYHCKOPLUNCDP-SNVBAGLBSA-N 240.270 1.468 0 50 BDAA CC(C)n1nnc(-c2ccc(C(=O)O)cc2)n1 20120470 SAULKPQZTVSKBW-UHFFFAOYSA-N 232.243 1.619 0 50 BDAA O=C(O)C/C(=C/c1ccccc1)C(=O)O 337086 KYILORDWJFEQBS-TWGQIWQCSA-N 206.197 1.629 0 50 BDAA in-vitro Cc1cc(C)n(C[C@H](O)c2ccc(N)cc2)n1 30769270 SHZSYYFREVBPAJ-ZDUSSCGKSA-N 231.299 1.816 0 50 BDAA CCCNC(=O)[C@H]1CN1Cc1ccc(OC)cc1 2884055 MDQXDFJSAMXPHK-JBZHPUCOSA-N 248.326 1.406 0 50 BDAA CC(C)[C@@H](CO)N[C@H](C)c1cncc(F)c1 122628348 ISMKWEAFUHHREH-BXKDBHETSA-N 226.295 1.888 0 50 BDAA CCCCCOc1ccc(S(N)(=O)=O)cc1 36533128 JFSAJYVAWXIPQG-UHFFFAOYSA-N 243.328 1.903 0 50 BDAA Cc1cnn(CC(=O)N[C@H]2CC[C@H](F)C2)c1 335982761 BSVILALCHYNRPZ-UWVGGRQHSA-N 225.267 1.198 0 50 BDAA O=C(Nc1ccncc1)N1CCCCN1 240540925 GQHZPPQMGPJPOL-UHFFFAOYSA-N 206.249 1.214 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2CC[C@@H](N)[C@H]2C1 91304827 VMUXGMBHACBHJJ-KXUCPTDWSA-N 226.320 1.591 0 50 BDAA COc1ccnc(-c2nc([C@@H]3CCOC3)no2)c1 96137331 FFFRXUUNIUKBPZ-MRVPVSSYSA-N 247.254 1.644 0 50 BDAA CC(C)(C)N1C[C@H](Nc2cnccn2)CC1=O 267624688 IQOACODXESWHEL-SECBINFHSA-N 234.303 1.288 0 50 BDAA Cc1cc(S(N)(=O)=O)cnc1C(F)(F)F 950756154 UKWZWXPDUCRRIG-UHFFFAOYSA-N 240.206 1.056 0 50 BDAA CCc1cccn2c(=O)cc(Cl)nc12 725244078 DMHQVEYCISVLPF-UHFFFAOYSA-N 208.648 1.910 0 50 BDAA C=CC(=O)NCC[C@H]1OCCc2ccccc21 1346090619 KDQMWSUQZDCIJC-CYBMUJFWSA-N 231.295 1.993 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@H]2CNCC[C@H]21 66309110 HMLJDLIVSQQLPO-VHSXEESVSA-N 226.320 1.605 0 50 BDAA in-vitro Cc1nc(Cl)cc(N2CCC[C@@H]2[C@H](C)O)n1 409424755 CYBWOYWFVGJALV-IONNQARKSA-N 241.722 1.788 0 50 BDAA COC[C@@]1(C)CCN(c2nnc(C)c(C)n2)C1 581925175 XLHKAFXKNWKDCP-LBPRGKRZSA-N 236.319 1.351 0 50 BDAA c1ncc(CCNC2CSCCSC2)[nH]1 1506422032 ZOXLEXAWRMWROB-UHFFFAOYSA-N 243.401 1.390 0 50 BDAA CC(C)N(CCC(=O)O)C(=O)[C@H]1[C@H](C)C1(F)F 1857528961 RJKHPXDGHBUJQB-IONNQARKSA-N 249.257 1.599 0 50 BDAA O=C(NCc1cc(C2CC2)on1)c1cnsc1 1857693534 AWBZDRUXCRNJKM-UHFFFAOYSA-N 249.295 1.939 0 50 BDAA CCOC(=O)[C@H]1CCc2ccccc2C1=O 5575546 DOKKVPGOHCOXLC-NSHDSACASA-N 218.252 1.995 0 50 BDAA in-vitro O=C(CC1(O)CCCCC1)NCc1cnc[nH]1 330497296 XLBDMPLLZCKZOP-UHFFFAOYSA-N 237.303 1.111 0 50 BDAA C[C@@H](NC(=O)CO[C@H]1CCCC[C@H]1C)C(=O)O 237375041 ZEFLAYZRCCYHTE-BBBLOLIVSA-N 243.303 1.171 0 50 BDAA Nc1cccc(C(=O)Nc2cccnc2)c1 19093239 ROXMEGSVJDLDHD-UHFFFAOYSA-N 213.240 1.916 0 50 BDAA in-vitro COc1ccccc1C[C@@H](C)NCCN(C)C 22455716 XNEYBSOUVRTVLD-GFCCVEGCSA-N 236.359 1.777 0 50 BDAA Cc1nc2c(Br)cccn2n1 32238262 BQSMVFDDWZEINR-UHFFFAOYSA-N 212.050 1.800 0 50 BDAA in-vitro CCOC(=O)N1CCN(Cc2ccccn2)CC1 19530634 NFLJJYCJQZNSPK-UHFFFAOYSA-N 249.314 1.356 0 50 BDAA COc1ccccc1CN1CCNCC1 19570520 ODXQCAXQWUZKSB-UHFFFAOYSA-N 206.289 1.100 0 50 BDAA in-vitro Nc1ccc(C(=O)O)cc1OC(F)(F)F 167293 IXJFWBNYFTWBOR-UHFFFAOYSA-N 221.134 1.866 0 50 BDAA biogenic,in-vitro CC(C)(C)OC(=O)N[C@@H]1CCCNC1 4202829 WUOQXNWMYLFAHT-MRVPVSSYSA-N 200.282 1.263 0 50 BDAA in-vitro Cc1cc(C(=O)N(C)Cc2ccc(O)cc2)[nH]n1 125658225 ZILJGQKNQBSTJS-UHFFFAOYSA-N 245.282 1.696 0 50 BDAA C=CC(=O)N1C[C@@]23CCCC[C@]2(COC3)C1 863971426 SSSVVMBFBLSSLK-CHWSQXEVSA-N 221.300 1.592 0 50 BDAA CCN(CC)CCN(C)C1CCN(C)CC1 19635783 DPAZUOZZWNWHFJ-UHFFFAOYSA-N 227.396 1.354 0 50 BDAA C[C@@H]1CCN(C2=NCCN2C)CC12CCC2 1776004233 PEQWQCXLNCUAHX-LLVKDONJSA-N 221.348 1.800 0 50 BDAA CCn1cc(/C=C(\C)c2ncccn2)nn1 899377965 KOPGVMSUMHMKGC-VQHVLOKHSA-N 215.260 1.649 0 50 BDAA C[C@H](NC[C@@H]1CC[C@H]2C[C@H]2C1)c1ncn(C)n1 403675748 OWKXLACRPWLTKI-WHOHXGKFSA-N 234.347 1.902 0 50 BDAA C[C@@H]1CC[C@H]2CN=C(NCC(C)(C)F)N2C1 2325801639 QLPIBLIWZSFBAS-ZJUUUORDSA-N 227.327 1.794 0 50 BDAA C[C@@H]1CN(Cc2nc(O)n[nH]2)c2cccnc21 2325803910 JOPFOTQKOZQCFX-SSDOTTSWSA-N 231.259 1.029 0 50 BDAA COC(=O)c1ccccc1NC(=O)CC(C)=O 295456 ZMRPSFSQZDTZLX-UHFFFAOYSA-N 235.239 1.391 0 50 BDAA CC(=O)n1nc(-c2ccc(Cl)cc2)nc1N 350125 ZNKYICUYSHSZFT-UHFFFAOYSA-N 236.662 1.841 0 50 BDAA O=C(NCCN1CCCC1)c1cccc(F)c1 383054 RPLJWMVKOFCLHV-UHFFFAOYSA-N 236.290 1.651 0 50 BDAA O=C1Nc2ccc(OC(F)(F)F)cc2C1=O 2557084 XHAJMVPMNOBILF-UHFFFAOYSA-N 231.129 1.720 0 50 BDAA in-vivo CCc1c(C)sc2nc(C)n(N)c(=O)c12 2559438 PARBBTNCAKWNFQ-UHFFFAOYSA-N 223.301 1.351 0 50 BDAA Cn1cnnc1SCc1nc2ccccc2[nH]1 4453809 PRQXSEQYNAMKFS-UHFFFAOYSA-N 245.311 1.984 0 50 BDAA CC(C)(C)CC(=O)N1CCC(C(=O)O)CC1 20205527 AZQYXNXHQXQBJR-UHFFFAOYSA-N 227.304 1.746 0 50 BDAA OCCN1CCN(CC2CCCCC2)CC1 22468734 TYTBAKXZCQCARG-UHFFFAOYSA-N 226.364 1.177 0 50 BDAA CCCn1cnnc1CNc1cc(OC)ncn1 65374778 XTMIPIUZICQNOA-UHFFFAOYSA-N 248.290 1.099 0 50 BDAA FC(F)(F)[C@@H]1CC[C@H]([C@H]2CCCNC2)CN1 309327508 SJXIBZJDOXHFOZ-GUBZILKMSA-N 236.281 1.917 0 50 BDAA CCC(CC)NCCCN1CCC[C@H](O)C1 65372556 LWDXLGMZRCOHGZ-ZDUSSCGKSA-N 228.380 1.611 0 50 BDAA C[C@H]1CCC[C@H](C(=O)N[C@H](C)C(=O)O)C1 124141522 PBRKCWDUJVZYLP-YIZRAAEISA-N 213.277 1.402 0 50 BDAA C[C@H](O)c1cn(Cc2ccccc2)nn1 9460698 MRHOPRBQUJHPOX-VIFPVBQESA-N 203.245 1.380 0 50 BDAA CC[C@@H](C)OCc1nc([C@@H]2CCOC2)no1 151793835 OFTCZGWKAKXDNR-RKDXNWHRSA-N 226.276 1.889 0 50 BDAA C[C@@H]1CCN(C(=O)OC(C)(C)C)[C@H](C)[C@H]1N 238856904 XPZSDTBGIYPHNS-BBBLOLIVSA-N 228.336 1.979 0 50 BDAA in-vitro Cc1nc2c(C(=O)O)cccc2c(=O)o1 71773686 SXGDKPZZZMOLHX-UHFFFAOYSA-N 205.169 1.195 0 50 BDAA Cn1cc([C@@H](CO)NCC23CCC(CC2)C3)cn1 333703663 OONMHWLDNAEEMF-HRDQMINSSA-N 249.358 1.623 0 50 BDAA C[C@H]1CN(C(=O)NC2CC(F)(F)C2)[C@@H]1C 334776066 KSSQQBSKYMQHBB-NKWVEPMBSA-N 218.247 1.834 0 50 BDAA O=C(Cc1cccc(F)c1)N1CC2(CC2)C1 334854897 VQGIYOLESXUUFY-UHFFFAOYSA-N 219.259 1.991 0 50 BDAA CC(C)(C)OC(=O)N1CC2(CSC2)C1 72194324 LTBYDCPCBXIEFT-UHFFFAOYSA-N 215.318 1.970 0 50 BDAA C[C@@H]1CSC[C@H]1NC(=O)CC(C)(F)F 336142284 WLMNPRXFILXEMX-RNFRBKRXSA-N 223.288 1.899 0 50 BDAA Cc1noc([C@@H]2CNC[C@@H]2c2ccccc2)n1 328579578 PORBAEOFKOZWTA-VXGBXAGGSA-N 229.283 1.849 0 50 BDAA Oc1n[nH]c(CNCc2ccc(Cl)o2)n1 380161367 BPCNSRDTHFXBEL-UHFFFAOYSA-N 228.639 1.047 0 50 BDAA CCOC(CN1CCC[C@@H]1C(=O)OC)OCC 160303212 DPQQCDVGAUZPIN-SNVBAGLBSA-N 245.319 1.023 0 50 BDAA N[C@H]1C(=O)N[C@@H]1c1cccc2ccccc12 44123206 GAEUQJJEFPEHDW-VXGBXAGGSA-N 212.252 1.338 0 50 BDAA O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1ccccn1 238937458 VOMLWUQRCXRNBP-GAIPPQHRSA-N 240.262 1.393 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@H](CO)OC1(C)C 140875625 DVTUWPKYSVRQPJ-QMMMGPOBSA-N 231.292 1.351 0 50 BDAA NC(=O)c1ccc(C2=CCNCC2)cc1 140135456 KMYYFFXJUYZOAM-UHFFFAOYSA-N 202.257 1.162 0 50 BDAA COc1ccc(F)cc1-c1cncc(=O)[nH]1 234873498 MLGZHSWNVQKNCM-UHFFFAOYSA-N 220.203 1.585 0 50 BDAA CC(C)C(=O)N1CCC[C@H](Nc2cnccn2)C1 534587000 ZCFSTODKNHYPLB-NSHDSACASA-N 248.330 1.536 0 50 BDAA CC[C@H](NC(=O)c1cncn1C)c1cnn(C)c1 584894245 XJYFWHMOYFFPQK-JTQLQIEISA-N 247.302 1.035 0 50 BDAA COC(=O)c1cnc(Br)c(F)c1 47202514 PXHKAVXJQLVUBI-UHFFFAOYSA-N 234.024 1.770 0 50 BDAA in-vitro O=c1[nH]cnc2cc(Br)sc12 59641855 IJSCGMBLRLDHPZ-UHFFFAOYSA-N 231.074 1.747 0 50 BDAA in-vitro C/C(=C\C(=O)N1CC[C@@H](N)C1)c1ccc(F)cc1 269137910 SCRMIDDCUSBARP-AORWBKJGSA-N 248.301 1.789 0 50 BDAA CCCCOc1nnc2c(N)c(Cl)ncn12 408524946 CDRWNIUFRHZALO-UHFFFAOYSA-N 241.682 1.539 0 50 BDAA CC(C)(C)OC(=O)N1CCC[C@@]1(C)CN 82370853 KTQQDWACAUDUJC-NSHDSACASA-N 214.309 1.735 0 50 BDAA in-vitro COC1(C(F)(F)F)CCN(C(C)=O)CC1 657015673 ROFBSTJMTCHHIY-UHFFFAOYSA-N 225.210 1.576 0 50 BDAA CCc1nccn1C[C@@H](C)N(C)Cc1ncc[nH]1 1506400633 OJEXDYLPUJXZNX-LLVKDONJSA-N 247.346 1.689 0 50 BDAA Cc1cc(-c2nccn2C[C@@H]2CCN(C)C2)n[nH]1 1875247879 SEVMRTPNJJYRJC-LLVKDONJSA-N 245.330 1.533 0 50 BDAA CCOC(=O)[C@H]1CCC[C@H](C(=O)OCC)C1 5857619 MAQGUOIUBYAVNL-UWVGGRQHSA-N 228.288 1.919 0 50 BDAA in-vitro CN[C@@H](C)[C@H](O)c1ccc2c(c1)CCCO2 6467997 NWZPIFDZTSJMEV-ZANVPECISA-N 221.300 1.653 0 50 BDAA C[C@@H]1C[C@@H](O)N(c2ccccc2)C(=S)N1 16676151 CHCPDPGIFZTNMX-PSASIEDQSA-N 222.313 1.478 0 50 BDAA C[C@H](N)C[C@@H](C)NC(=O)OC(C)(C)C 165673040 HVQMFOQHGQTVAM-JGVFFNPUSA-N 202.298 1.637 0 50 BDAA O=Cc1ccc(OCCN2CCCC2)cc1 5013922 BBPDRNOYMGEXQX-UHFFFAOYSA-N 219.284 1.974 0 50 BDAA in-vitro Nc1cc2[nH]c(=O)[nH]c2cc1N1CCCC1 20198686 MYGWVVYUBLUZEX-UHFFFAOYSA-N 218.260 1.039 0 50 BDAA in-vitro COc1ccc(C(=O)NC(C)C)cc1OC 5381206 KQBOHJRPFDYIDZ-UHFFFAOYSA-N 223.272 1.842 0 50 BDAA COc1cc(OC)c(CN)c(OC(F)F)c1 1857787123 IFUSHLQBJTUGSK-UHFFFAOYSA-N 233.214 1.764 0 50 BDAA Cc1coc(CN=c2[nH]nc3n2CCCC3)c1 1875284008 IYMAWCCWZQGGDA-UHFFFAOYSA-N 232.287 1.550 0 50 BDAA Cc1noc(=O)n1Cc1cccc(F)c1F 1875391311 AWMBNSHPFSRVTD-UHFFFAOYSA-N 226.182 1.471 0 50 BDAA C[C@H]1C[C@@H]1N=c1[nH]nc(-c2cccnc2)s1 1875318684 LTNBRPNQUGHAPN-CBAPKCEASA-N 232.312 1.842 0 50 BDAA CON(C)C(=O)c1cc(Cl)ccc1N 36825460 YYFLGRSYBQKTTR-UHFFFAOYSA-N 214.652 1.556 0 50 BDAA in-vitro CO[C@H](C)C1=NN(c2ncccc2C)C(=O)C1 899353152 UPHKIWHWYIJPFA-SECBINFHSA-N 233.271 1.518 0 50 BDAA Cc1ccc(OCC(=O)N2CC[C@H](N)C2)cc1C 237694493 IHBIMYHIRLLYPM-LBPRGKRZSA-N 248.326 1.242 0 50 BDAA COC(=O)/C=C/[S@](=O)c1ccc(C)cc1 6087983 KPTMWEXKNADVTD-MVGZEHJDSA-N 224.281 1.789 0 50 BDAA OC[C@@H]1CCCCN1Cc1ccc2c(c1)OCO2 209105 GFONFNSZYRSLMG-LBPRGKRZSA-N 249.310 1.762 0 50 BDAA O=C(O)[C@H]1CCCC[C@@H]1C(=O)Nc1ccccn1 214333 BEYYWYBNNIFKOZ-UWVGGRQHSA-N 248.282 1.911 0 50 BDAA O=C(O)CCn1c(=O)sc2ccccc21 265452 MNJIHLQXWFMJRV-UHFFFAOYSA-N 223.253 1.538 0 50 BDAA biogenic COC(=O)Nc1ccc(OC)cc1OC 375235 GDRBZLZLABLCCG-UHFFFAOYSA-N 211.217 1.882 0 50 BDAA CC(C)c1nc2ccccc2c(=O)n1N 396159 LCQQIOWBOMPHSJ-UHFFFAOYSA-N 203.245 1.234 0 50 BDAA O=C(O)c1cc(=O)c2cc(F)ccc2o1 404055 JZJYDFADRMBXAW-UHFFFAOYSA-N 208.144 1.630 0 50 BDAA O=C(O)[C@H]1CCCC[C@H]1C(=O)NC1CCCC1 461599 PRMUOGGTHSUYAC-MNOVXSKESA-N 239.315 1.936 0 50 BDAA CCCC[C@H]1C(=O)N=C2C=CC=CN2C1=O 2043043 XFGGIHHAECLGKY-VIFPVBQESA-N 218.256 1.644 0 50 BDAA COCCNC(=S)c1ccc(N(C)C)cc1 2890258 GJDNKQVVKDNFIC-UHFFFAOYSA-N 238.356 1.664 0 50 BDAA CCOc1ccc([C@]2(C)CC(=O)N(C)C2=O)cc1 4006329 RYCNGLBOVHRQKU-AWEZNQCLSA-N 247.294 1.732 0 50 BDAA Nc1ccc(CCCc2nnc(N)s2)s1 4234711 KLGUDWGMSHYYLR-UHFFFAOYSA-N 240.357 1.939 0 50 BDAA CCn1nnnc1NCc1ccc(Cl)cc1 4488499 RJBNLBDFOLISHK-UHFFFAOYSA-N 237.694 1.959 0 50 BDAA CN1CCC(NC(=O)CCc2ccccc2)CC1 4750125 AJQYCZVXDWODDC-UHFFFAOYSA-N 246.354 1.830 0 50 BDAA NC(=O)Nc1cccn(Cc2ccccc2)c1=O 225465777 MLLSEUOQCCUQFE-UHFFFAOYSA-N 243.266 1.387 0 50 BDAA CC(C)(C)OC(=O)N1CC2(CC[C@H](CN)O2)C1 307314539 LDLGEBQAVINBNL-SECBINFHSA-N 242.319 1.114 0 50 BDAA CC1(C)Nc2ccccc2N(CCO)C1=O 57929354 ULFBPVIPTIWNLA-UHFFFAOYSA-N 220.272 1.216 0 50 BDAA CN(C(=O)OC(C)(C)C)[C@H]1C[C@H](N)C1 103541158 OMNOXYPUAHSJRZ-OCAPTIKFSA-N 200.282 1.343 0 50 BDAA C1C[C@]23CO[C@]45CCC16CC[C@](CO2)(OC4)C635 101140145 VKXGAYYYEJFWKR-DEULPLRUSA-N 234.295 1.648 0 50 BDAA CC(C)OC(=O)/C=C\I 115885401 NHOLWHQNCDTEHC-ARJAWSKDSA-N 240.040 1.887 0 50 BDAA O=C(O)Cn1ccc(=O)c2cc(Cl)ccc21 26507931 OSKRBFDXIATJKW-UHFFFAOYSA-N 237.642 1.740 0 50 BDAA CCN(CC)[C@H](Cn1cnnc1)c1ccco1 65383320 VMQUBQMYZLQFMQ-LLVKDONJSA-N 234.303 1.954 0 50 BDAA COc1ccccc1/C=C/C(=O)N1CC[C@H](N)C1 229018082 VDQNZHYWTZKXEV-SYTKJHMZSA-N 246.310 1.268 0 50 BDAA C[C@@H]1C[C@H](N[C@H](C)[C@@H](C)n2cccn2)C(=O)O1 229568085 XLRCKWRJQOSDJY-DBIOUOCHSA-N 237.303 1.126 0 50 BDAA C[C@H]1NCCC[C@@H]1NC(=O)OC(C)(C)C 32915029 FBYZKXFNBXLZDN-BDAKNGLRSA-N 214.309 1.652 0 50 BDAA CNC(=O)N(C)C(=O)Nc1ccccc1F 4105343 YSOVFFJRBQSBAJ-UHFFFAOYSA-N 225.223 1.629 0 50 BDAA COc1ccccc1OC[C@@H]1CN(C)C(=O)O1 71773762 YUXKQZYGXFJHOA-VIFPVBQESA-N 237.255 1.525 0 50 BDAA Cc1cnc(C(=O)N2C[C@@H]3CCC[C@@H]32)cn1 336609756 MLLYLHJPPNMNIO-ONGXEEELSA-N 217.272 1.410 0 50 BDAA COc1ccc(C[C@@H]2CCCN2C(=O)CN)cc1 366352813 BGTZECZHFVVBPP-LBPRGKRZSA-N 248.326 1.187 0 50 BDAA CN(C)c1n[nH]c(NC(=O)C[C@@H]2CC[C@@H]3C[C@@H]23)n1 333124129 VQVIQDICKWROCP-HRDYMLBCSA-N 249.318 1.245 0 50 BDAA COc1ccc2c(=O)c(C=O)coc2c1 32501256 OVBJOTVZEFISLV-UHFFFAOYSA-N 204.181 1.614 0 50 BDAA Cc1cccc(N2CCOC3(CCOCC3)C2)n1 158071217 ZNCNKXSCGDHIHZ-UHFFFAOYSA-N 248.326 1.776 0 50 BDAA CCc1csc(-n2cc(C(=O)NC)cn2)n1 335913477 UMJJCVLWEZDMOQ-UHFFFAOYSA-N 236.300 1.251 0 50 BDAA O=S1(=O)CCN[C@@H](c2ccccc2)CC1 238610334 CUAIBXUDTZGVTD-LLVKDONJSA-N 225.313 1.136 0 50 BDAA N[C@@H]1CCN(C(=O)/C=C/c2ccccc2F)C1 132208890 NWZZWBLDDQTWSM-MVIFTORASA-N 234.274 1.399 0 50 BDAA O=C1CC[C@@]2(CCCCO2)[C@@]12CCCO2 43763576 FQBKJJIZBVFVBO-NWDGAFQWSA-N 210.273 1.838 0 50 BDAA C[C@H]1CN(c2ncccn2)CCC1(F)F 290946639 CIFSFJXYQPORCT-QMMMGPOBSA-N 213.231 1.958 0 50 BDAA c1n[nH]cc1-c1ccc(NC2CCCC2)nn1 426620300 WBJWUDYPASYUKX-UHFFFAOYSA-N 229.287 2.221 0 50 BDAA Brc1cnc2c3cc[nH]c3ncn12 95802928 WVWIVUBNCHCXIN-UHFFFAOYSA-N 237.060 1.973 0 50 BDAA C[C@@H]1CN(CCCn2cccn2)CC[C@]1(C)O 91871731 OWMUXKFWPKTUMZ-OLZOCXBDSA-N 237.347 1.366 0 50 BDAA Cc1[nH]nc(CCC(=O)NCC(F)(F)F)c1C 96161795 LQLWVNROWMGSHK-UHFFFAOYSA-N 249.236 1.638 0 50 BDAA CCOc1ncccc1NC(=O)[C@@H]1CCOC1 299288050 FGJUZMJUXJLTMQ-SECBINFHSA-N 236.271 1.455 0 50 BDAA C[C@H]1CN(c2nccc3occc23)C[C@H]1C(=O)O 300098257 HHUWBXZRGJCGQO-WCBMZHEXSA-N 246.266 1.985 0 50 BDAA COc1cccn2c(=O)c(C)c(Cl)nc12 725245711 XPOKINXIJHTZGU-UHFFFAOYSA-N 224.647 1.665 0 50 BDAA O=C(O)[C@@H]1[C@H]2CC[C@H]3[C@@H](CC[C@@H]21)[C@@H]3C(=O)O 828468267 VFVZTBGESJUMCY-IWSVPVBZSA-N 224.256 1.454 0 50 BDAA Cc1cc(CN)ncc1Br 66322845 MTLADBRRYAKZSX-UHFFFAOYSA-N 201.067 1.611 0 50 BDAA in-vitro CC(C)(C)OC(=O)N[C@@H]1[C@H](C(=O)O)C1(C)C 1772717441 CASZPBUIGRVMRT-RNFRBKRXSA-N 229.276 1.620 0 50 BDAA O=C(Nc1cc[nH]n1)Nc1ccncc1F 192288956 AWOQFKWFNHYRJU-UHFFFAOYSA-N 221.195 1.588 0 50 BDAA C=CC(=O)NCc1ccccc1-c1cnn(C)c1 585086933 VFJKPNARUWPTBD-UHFFFAOYSA-N 241.294 1.889 0 50 BDAA CNc1ccccc1CNCc1ncn(C)n1 902445354 LMLIMAFIFFPBLU-UHFFFAOYSA-N 231.303 1.147 0 50 BDAA Cc1ccc(/C=C/C(=O)NC[C@H]2CCCO2)o1 106454 UONAMPXZOYHUDY-NNNHXZLVSA-N 235.283 1.896 0 50 BDAA c1c[nH]c(-c2nccn2CC[C@H]2CCOC2)n1 1875243901 CZWLKBZWODVDQE-JTQLQIEISA-N 232.287 1.700 0 50 BDAA N[C@@H](C(=O)O)C12CC3CC(CC(C3)C1)C2 226049 NJRFVURYVWPLKB-SPPFVYQKSA-N 209.289 1.615 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]21 117916604 IJYPOTKUAMDQOP-AATLWQCWSA-N 235.283 1.954 0 50 BDAA O=C(O)CCNC(=O)Cc1c[nH]c2ccccc12 6624307 ZXSGFGTUYKNDSQ-UHFFFAOYSA-N 246.266 1.301 0 50 BDAA biogenic COCCCNC(=O)Cc1ccccc1OC 2932702 YEIVHRKSRRXZHA-UHFFFAOYSA-N 237.299 1.390 0 50 BDAA CCOC(=O)c1cc(C(=O)O)cnc1Cl 224323346 DLYYZSOHTWTXRX-UHFFFAOYSA-N 229.619 1.610 0 50 BDAA CC[C@@H]1COCc2nnc(-c3cnn(C)c3C)n21 1772817411 ONEUIDILKNPWSR-SECBINFHSA-N 247.302 1.468 0 50 BDAA CCc1noc(C)c1C(=O)NCc1ccccn1 16603290 RINSIWVDONVASE-UHFFFAOYSA-N 245.282 1.870 0 50 BDAA Ic1nnc(C2CC2)o1 157924953 MUAXXZKFLLLKGN-UHFFFAOYSA-N 236.012 1.552 0 50 BDAA COc1ccc(-c2nnc(C(=O)O)o2)cc1 32013563 QAGOQFIFSCKSDS-UHFFFAOYSA-N 220.184 1.443 0 50 BDAA in-vitro C=CC(=O)NCc1cn2ccccc2n1 863970668 RWZDVGYPPCZVJO-UHFFFAOYSA-N 201.229 1.137 0 50 BDAA O=C(Nc1cnn[nH]1)[C@@H]1C[C@H]1c1ccco1 935595450 HAXHLHXAWHHKDR-RNFRBKRXSA-N 218.216 1.140 0 50 BDAA C=CC(=O)N1CC[C@@H](c2ccccc2)[C@H](O)C1 1875387414 HCELTWSBAFNMMG-QWHCGFSZSA-N 231.295 1.549 0 50 BDAA COc1ccnc(N2CCC[C@]3(CCO3)CC2)n1 1776006434 VRFDMAVEGRUKOM-CYBMUJFWSA-N 249.314 1.635 0 50 BDAA Cc1ccc(O)c(C(=O)N2CCO[C@H](C)[C@H]2C)c1 151021222 DUZLOWZMCURCLG-GHMZBOCLSA-N 249.310 1.950 0 50 BDAA Cn1cnc2sc3c(c2c1=O)CCCC3 143650 QAULFFQNXDODGO-UHFFFAOYSA-N 220.297 1.874 0 50 BDAA Cc1ccc(CC(=O)N[C@H]2CCSC2=O)cc1 466342 DEPUUJOMVMGWCA-NSHDSACASA-N 249.335 1.686 0 50 BDAA CCOC(=O)NCc1ccc(OC)cc1 475746 MCQWOCBABOZJSN-UHFFFAOYSA-N 209.245 1.941 0 50 BDAA O=C(NCN1CCCCC1)[C@H](O)c1ccccc1 1712531 UJHBLYCTUHELPB-CYBMUJFWSA-N 248.326 1.280 0 50 BDAA COCCCNC(=O)c1cccc(C)c1 2181338 OJLWTRRHPAVGCS-UHFFFAOYSA-N 207.273 1.761 0 50 BDAA CCCOc1cccc(-c2nc(=O)n(C)[nH]2)c1 2356139802 YNMNVGNBASAMFJ-UHFFFAOYSA-N 233.271 1.564 0 50 BDAA CCOCCCNC(=O)c1ccc(OC)cc1 2819423 IJIISFSVGOJCAM-UHFFFAOYSA-N 237.299 1.852 0 50 BDAA NC(=O)C(=O)Nc1cccc(C(F)(F)F)c1 2982826 RUNGULJPKSSMCY-UHFFFAOYSA-N 232.161 1.129 0 50 BDAA O=C1C[C@@]2(CCN=N2)C(=O)N1c1ccccc1 4873141 VYKGJIRDSBKSIG-LBPRGKRZSA-N 229.239 1.545 0 50 BDAA Oc1nncc(N2CCCCC2)c1Cl 8855186 WQLKVIOQJNBUPA-UHFFFAOYSA-N 213.668 1.826 0 50 BDAA O[C@@H](CN[C@H]1CCCSC1)c1ccncc1 134815843 BWPGBXWKTWWLHR-RYUDHWBXSA-N 238.356 1.600 0 50 BDAA CC(=O)OC[C@@H]1Sc2ccccc2NC1=O 40340 IADDOIGRONETAH-JTQLQIEISA-N 237.280 1.663 0 50 BDAA Cc1ccc([C@H]2NC(=O)c3nn(C)cc3N2)cc1 2778777 BUYYXUJRKUWUSX-GFCCVEGCSA-N 242.282 1.583 0 50 BDAA C[C@@H]1CN(C[C@H]2Cc3ccccc3O2)CCN1 122680512 XFGZKUBJKGYUOB-DGCLKSJQSA-N 232.327 1.284 0 50 BDAA C[C@H]1C[C@@H](C(=O)N2CC(OC(F)F)C2)CCO1 335676381 APXWMCFCYYXCKD-YUMQZZPRSA-N 249.257 1.252 0 50 BDAA C[C@@H]1COCC[C@@H]1CNS(=O)(=O)C1(C)CC1 336274813 OHXJHIYDYPZIEA-NXEZZACHSA-N 247.360 1.131 0 50 BDAA O=C(Nc1cncc(F)c1)c1ccon1 335687313 LRGNCHCYYOZCPN-UHFFFAOYSA-N 207.164 1.461 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2CCC(=O)[C@H]21 145438456 FBONPFZMFQDEFQ-APPZFPTMSA-N 211.261 1.585 0 50 BDAA Cc1c[nH]ccc1=NCCNC(=O)[C@H]1CC1(C)C 426511690 NYSULZLLPVPZLJ-LLVKDONJSA-N 247.342 1.386 0 50 BDAA O=C1C2[C@@H]3C4C5[C@H]3C1(Br)[C@H]5[C@H]24 257359177 YWBXAUKSDNKZOM-SNVMLUFSSA-N 211.058 1.071 0 50 BDAA COc1cccc(NC(=O)N2CCOCC2)c1 396469 QJZMTWXKZIMZOM-UHFFFAOYSA-N 236.271 1.559 0 50 BDAA COC(=O)c1cnc(F)c([C@H]2CCOC2)c1 1772715876 HKVDSXMOBFSYMB-ZETCQYMHSA-N 225.219 1.511 0 50 BDAA CC1=NO[C@@](C)(C(=O)N2CCc3nocc3C2)C1 670461605 TXZDFUHQHZMVKY-GFCCVEGCSA-N 249.270 1.114 0 50 BDAA Cc1c(Br)cccc1C(N)=O 72191314 OADZVXZARJCFMF-UHFFFAOYSA-N 214.062 1.856 0 50 BDAA in-vitro CC/C=C(\C)C(=O)N[C@@H](C)CCC(=O)O 216723692 GYZBOGUABGXMHC-QRJSTWQJSA-N 213.277 1.712 0 50 BDAA Cc1nccn1C[C@@H]1CCCN1c1cnccn1 170615799 MQYWKMWPNDBHJH-LBPRGKRZSA-N 243.314 1.651 0 50 BDAA Cc1nnccc1C(=O)N1CCC=C(F)C1 273028314 DBPFFRFJYSPEIE-UHFFFAOYSA-N 221.235 1.484 0 50 BDAA CCN[C@H](C)C1CCN(C(=O)OC)CC1 186410385 HBDKJZAWJUQWMP-SECBINFHSA-N 214.309 1.463 0 50 BDAA O=C1CC2(C1)CN(C(=O)OCc1ccccc1)C2 95644162 VKPRLSJKUKAFBP-UHFFFAOYSA-N 245.278 1.988 0 50 BDAA in-vitro NC(=O)C1(NCc2csc(C3CC3)n2)CC1 170077063 XFEUNVGJRFBTBR-UHFFFAOYSA-N 237.328 1.128 0 50 BDAA COC(=O)[C@H]1COC[C@@H]1N[C@@H](C)c1ccccc1 197007755 VYWULYQHYAJIJY-DRZSPHRISA-N 249.310 1.525 0 50 BDAA Clc1ncn(CCC2CCNCC2)n1 818618894 USDMOVDDFUWOOL-UHFFFAOYSA-N 214.700 1.321 0 50 BDAA Cc1ccccc1[S@@](=O)Cc1nncn1C 123417972 ZPKXGQBXWUPWEV-MRXNPFEDSA-N 235.312 1.431 0 50 BDAA COC(=O)[C@@H](NC(C)=O)c1ccccc1 2560839 SAPRVTLHJXZROQ-JTQLQIEISA-N 207.229 1.037 0 50 BDAA in-vitro C[C@@]12C[C@@H]1CN(C(=O)c1ccc3nn[nH]c3c1)C2 1772811493 UUJCLUOTQWAYMY-RNCFNFMXSA-N 242.282 1.440 0 50 BDAA CCOC(=O)[C@H]1CCCC[C@@H]1C(=O)O 5650667 XGRJGTBLDJAHTL-YUMQZZPRSA-N 200.234 1.441 0 50 BDAA O=C(CCCn1cccc1)Nc1cc[nH]n1 156249592 FRXAOOSMMJPKOR-UHFFFAOYSA-N 218.260 1.630 0 50 BDAA c1cn(C[C@@H]2CCCCO2)c(-c2cnc[nH]2)n1 1875247787 OJIWFXJJINOSEP-JTQLQIEISA-N 232.287 1.842 0 50 BDAA CCN(C(=O)[C@H]1CCOC1)c1cccnc1C 253393343 XAIJXNMKINTYPH-NSHDSACASA-N 234.299 1.779 0 50 BDAA CCn1nccc1/C=C/c1ncc(OC)c(O)n1 821012086 CHHWWEIRVMXIFK-SNAWJCMRSA-N 246.270 1.578 0 50 BDAA CC(C)(C)OC(=O)CCn1ccc(C=O)n1 1857785922 AHCUTZZJPXRMLS-UHFFFAOYSA-N 224.260 1.427 0 50 BDAA C=CC(=O)NC[C@@](C)(CO)c1ccccc1 1875374777 DVXLNGWEKRIRDF-ZDUSSCGKSA-N 219.284 1.239 0 50 BDAA C[C@H]1CCN(Cc2ccncc2F)[C@@H]1CO 336217514 GFZILJXWWGWACE-JOYOIKCWSA-N 224.279 1.423 0 50 BDAA CC(=O)[C@@H](C)CCN1C(=O)c2ccccc2C1=O 337966 SNDHRWACGVKPFQ-VIFPVBQESA-N 245.278 1.898 0 50 BDAA C1CN(C2CC2)C[C@H](c2nc(C3CC3)no2)O1 2325804113 VPCWTSFQXFCFRG-SNVBAGLBSA-N 235.287 1.483 0 50 BDAA COC(=O)[C@@H]1[C@H]2C[C@@]1(c1cncc(F)c1)CO2 2325872846 OZAMCUVFZCBQGL-SCVCMEIPSA-N 237.230 1.050 0 50 BDAA CC(C)[C@@H]1NC(=O)N(c2ccccc2)C1=O 36418 IMGTWTDIKSLLMB-JTQLQIEISA-N 218.256 1.767 0 50 BDAA O=C(Cc1cccc(F)c1)N1CCOCC1 367590 JHXLWYDKWBQLAJ-UHFFFAOYSA-N 223.247 1.227 0 50 BDAA CC(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)O 399446 HLORMWAKCPDIPU-JTQLQIEISA-N 241.674 1.472 0 50 BDAA COC(=O)C1=C(C)NC(=O)C[C@@H]1c1ccncc1 758855 ZHQRMKCDGCJAMX-SNVBAGLBSA-N 246.266 1.132 0 50 BDAA Nc1ccc2ccc(S(=O)(=O)O)cc2c1 1693409 OKAUOXITMZTUOJ-UHFFFAOYSA-N 223.253 1.669 0 50 BDAA COC(=O)N[C@H](OC)C(Cl)(Cl)Cl 2141129 BSQNJSAFJCDMLT-GSVOUGTGSA-N 236.482 1.685 0 50 BDAA CN(C)C(=O)c1cccc(-c2cncc(N)n2)c1 2356158219 FOUSAPLWOLFHCS-UHFFFAOYSA-N 242.282 1.428 0 50 BDAA COCCCNS(=O)(=O)c1ccc(F)cc1 2744925 CPOOFEUGOHZIJT-UHFFFAOYSA-N 247.291 1.141 0 50 BDAA Nn1cnnc1SCc1ccc(Cl)cc1 3247520 FPDWAMOOVBHPKL-UHFFFAOYSA-N 240.719 1.938 0 50 BDAA COc1cc(OC)cc([C@@H](N)c2nccn2C)c1 7986299 BCTNOSQPAZUHMI-GFCCVEGCSA-N 247.298 1.485 0 50 BDAA CCOC(=O)C[C@@](C)(O)C(F)(F)F 8698357 IYEGWOWSOYOERF-ZCFIWIBFSA-N 200.156 1.253 0 50 BDAA in-vitro Cc1c(Br)c(C#N)nn1C 115622763 VWTIUMYSFBCCCN-UHFFFAOYSA-N 200.039 1.363 0 50 BDAA C1CC[C@@H](Cc2nc([C@H]3CCOC3)no2)OC1 118973996 VOGNGRMCFHXQCL-UWVGGRQHSA-N 238.287 1.685 0 50 BDAA CC(C)(O)[C@]1(C)NCCc2ccccc21 90898 KPHPOFHKJQMBSR-CYBMUJFWSA-N 205.301 1.818 0 50 BDAA O=C(O)[C@H]1CS[C@H]2c3ccccc3C(=O)N12 329125 IXPPKDOOVXQPGI-SCZZXKLOSA-N 235.264 1.341 0 50 BDAA biogenic Cn1nc(O)c2cc(Br)cnc21 146917052 NBFRMKMCTFFODR-UHFFFAOYSA-N 228.049 1.436 0 50 BDAA CCO[C@@H](C)C(=O)NCc1cc(CC)no1 78128650 QDYKUMXRCQCQEA-QMMMGPOBSA-N 226.276 1.278 0 50 BDAA CNC(=O)Nc1ccc(Br)c(N)c1 125124289 ATBQWEDUSFDNNT-UHFFFAOYSA-N 244.092 1.783 0 50 BDAA Cc1cc(NC2CCOCC2)n2nc(C)cc2n1 72408422 WKLNDPYDHDBGFR-UHFFFAOYSA-N 246.314 1.937 0 50 BDAA Cc1ccc(S(=O)(=O)NCl)cc1 8576333 NXTVQNIVUKXOIL-UHFFFAOYSA-N 205.666 1.427 0 50 BDAA biogenic,world CC(C)(C)c1ccnc2c1-c1nnnn1C2 72447053 LKIXEOYQSPIPLW-UHFFFAOYSA-N 215.260 1.394 0 50 BDAA COc1ccc(Cl)cc1[C@@H]1OC(=O)NC1=O 27863849 UXSMKNBVXKFWCJ-QMMMGPOBSA-N 241.630 1.656 0 50 BDAA O=C(O)c1cc(-c2ccccc2)nnc1O 38876740 PWPFONMCUWVZRW-UHFFFAOYSA-N 216.196 1.547 0 50 BDAA O=C(N[C@H]1CC12CC2)[C@H]1CC12CCNCC2 335029824 OIFLJVKIYQJUTH-ZJUUUORDSA-N 220.316 1.045 0 50 BDAA CCCCn1c(CO)nc2cc(N)ccc21 40162964 XVXZCMJXNFLJMC-UHFFFAOYSA-N 219.288 1.911 0 50 BDAA OC[C@H]1CCN(c2nc3ccccc3o2)C[C@H]1O 192205507 OYPHLIBHGJOPFD-MWLCHTKSSA-N 248.282 1.007 0 50 BDAA Cc1c(NC(=O)N[C@@H]2CCSC2)cnn1C 96130650 BPRYKHFQAZGDRH-MRVPVSSYSA-N 240.332 1.356 0 50 BDAA O=Cc1ccc(NS(=O)(=O)C2CC2)cc1 236414198 PAEYJDDJHUBESD-UHFFFAOYSA-N 225.269 1.403 0 50 BDAA O=C1CCCN1c1cc(Br)ccn1 44118445 UVFXYTSNRWHLCC-UHFFFAOYSA-N 241.088 1.971 0 50 BDAA in-vitro Cc1ccc2n[nH]cc2c1[C@@H]1CNC[C@@H](N)C1 757213661 QMJLECHKIBNFFM-UWVGGRQHSA-N 230.315 1.276 0 50 BDAA C[C@@H](OC(C)(C)C)[C@H](N)C(=O)OC(C)(C)C 56961731 PPDIUNOGUIAFLV-BDAKNGLRSA-N 231.336 1.859 0 50 BDAA in-vitro C[C@@H](N)C1CCN(C(=O)OC(C)(C)C)CC1 72208673 FQUVAASUKJSNRV-SECBINFHSA-N 228.336 1.981 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CC[C@@H]2NCC[C@H]2C1 83050237 NVINVTWMFWHTFK-UWVGGRQHSA-N 226.320 1.605 0 50 BDAA in-vitro CN1C[C@H](c2nc([C@H]3CC3(C)C)no2)CC1=O 273646116 CRFWAKBIVZADSW-HTQZYQBOSA-N 235.287 1.529 0 50 BDAA CO[C@H]1COCC[C@@H]1Nc1ncnc2[nH]ccc12 705195093 OZWAGCBHJIQXEC-UWVGGRQHSA-N 248.286 1.174 0 50 BDAA OCc1ccc(CSc2nnc(O)[nH]2)cc1 194631678 YPNNVTJHTOKADS-UHFFFAOYSA-N 237.284 1.295 0 50 BDAA O=C1CCN(S(=O)(=O)c2ccccc2)CC1 19485355 RIFJLRBPKDRCQV-UHFFFAOYSA-N 239.296 1.040 0 50 BDAA O=C(O)c1n[nH]c2c1CN(C1CCCCC1)CC2 1857698506 VHLVLJNAXFOTIR-UHFFFAOYSA-N 249.314 1.799 0 50 BDAA Cc1c(C(=O)O)c2cc(O)ccc2n1C 524933 OQXLSAKWTZREQM-UHFFFAOYSA-N 205.213 1.891 0 50 BDAA in-vitro CCOC(=O)c1cnc2sc(C)cn12 115903180 XIKBVOMOQZSPRM-UHFFFAOYSA-N 210.258 1.881 0 50 BDAA Cc1cc(C(=O)Nc2cccc(O)c2)on1 6738038 YDKYDNXYHUEWEO-UHFFFAOYSA-N 218.212 1.941 0 50 BDAA in-vitro CCc1onc(C)c1NC(=O)N1CC[C@H](O)C1 342133205 XVDXKXBGJKJSDF-QMMMGPOBSA-N 239.275 1.144 0 50 BDAA COC(=O)/C=C/c1ccc(O)c(C=O)c1 15217490 YZCNMNIEOSATKG-HWKANZROSA-N 206.197 1.391 0 50 BDAA biogenic,in-vitro OC[C@@H](O)CSC1=Nc2ccccc2C1 253393458 SAWYVRRBXBJNCK-SECBINFHSA-N 223.297 1.359 0 50 BDAA C[C@H]1C[C@H](C(=O)O)N(C(=O)OC(C)(C)C)C1 32098873 MXKSXPYZNXUHEZ-JGVFFNPUSA-N 229.276 1.717 0 50 BDAA in-vitro O=C(Nc1nccs1)c1ccc(=O)oc1 5101840 ORSTUUHDTOYPOJ-UHFFFAOYSA-N 222.225 1.349 0 50 BDAA O=c1cc(O)nc(SCc2ccccc2)[nH]1 18218163 QAISFVUWGZBCDK-UHFFFAOYSA-N 234.280 1.768 0 50 BDAA O=C(CC1=CCCC1)N[C@@H]1CCCCNC1=O 1857686799 IJYNOMOBCZQTRW-LLVKDONJSA-N 236.315 1.272 0 50 BDAA CC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)O)(C3)C2 106370 XBMPXAYRLNNWET-ASZHBFLOSA-N 237.299 1.546 0 50 BDAA in-vitro COc1cc(OC)c(C=O)c(OC)c1C 2566145 NNWWFFKWMKJCAT-UHFFFAOYSA-N 210.229 1.833 0 50 BDAA in-vitro C=CC(=O)N1CCC(CC(F)F)(C(=O)O)CC1 1857786813 CPXYQRHQVKMFOO-UHFFFAOYSA-N 247.241 1.521 0 50 BDAA O=C(N[C@H]1CCCOC1)C1CC2(CSC2)C1 865196143 ZNPSHNBMWZCTGP-JTQLQIEISA-N 241.356 1.425 0 50 BDAA O=C([C@H]1CSCCS1)N1CCCSC1 952877400 PSTHYFBPMLMUON-MRVPVSSYSA-N 249.426 1.758 0 50 BDAA Cc1nnc(Cn2c(C(C)C)noc2=O)s1 1875315584 AAYFPBXXYIJNJQ-UHFFFAOYSA-N 240.288 1.168 0 50 BDAA CN(C(=O)[C@@H]1CCCO[C@H]1c1cc[nH]n1)C1CC1 886066006 GECHQDCTSPWRPE-ZYHUDNBSSA-N 249.314 1.498 0 50 BDAA C=CC(=O)NC1CCC(O)(C(F)(F)F)CC1 1776003511 UZCHJNRRNFHBAG-UHFFFAOYSA-N 237.221 1.525 0 50 BDAA C=CC(=O)N[C@H](CO)c1ccc(F)cc1F 1776005009 XAJCMJWNQIMJKN-SNVBAGLBSA-N 227.210 1.300 0 50 BDAA C[C@H](O)CCN(C)c1ncnc2[nH]ccc12 266261559 PFRBRVQZOUGROD-QMMMGPOBSA-N 220.276 1.165 0 50 BDAA c1cc(CNCc2cnc3n2CCCC3)c[nH]1 367414198 AKRDJFDZTLXPNH-UHFFFAOYSA-N 230.315 1.837 0 50 BDAA C[C@](O)(c1cccnc1)[C@](C)(O)c1cccnc1 32148830 VVMJKASGEROCDA-OKILXGFUSA-N 244.294 1.592 0 50 BDAA C[C@H]1CCC[C@@H](N2CCN(C=O)CC2)C1 220363 NZYWGSAPGWWQQO-NWDGAFQWSA-N 210.321 1.339 0 50 BDAA CCc1ccc(CCC(=O)NCCN(C)C)cc1 13670339 WNXQLVLQQOZKMR-UHFFFAOYSA-N 248.370 1.859 0 50 BDAA NC(=O)c1ccc(F)c(Br)c1 2243298 OGXMZSHJMFQWHL-UHFFFAOYSA-N 218.025 1.687 0 50 BDAA biogenic,in-vitro CC(=O)N[C@@H](CCCc1ccccc1)C(=O)O 1570994 NATYAPACRIEJOH-LBPRGKRZSA-N 235.283 1.599 0 50 BDAA O=C(O)Cn1cc(/C=C/[N+](=O)[O-])c2ccccc21 1884607 PORLDZNHGKQNJP-AATRIKPKSA-N 246.222 1.973 0 50 BDAA Nc1ccc(S(=O)(=O)C(F)(F)F)cc1N 2566381 XHTLLPJFZIYMHD-UHFFFAOYSA-N 240.206 1.145 0 50 BDAA CCNC(=O)C(=O)Nc1cc(C)ccc1OC 2864699 KEOJFLHJSGRUEZ-UHFFFAOYSA-N 236.271 1.078 0 50 BDAA C[C@@H](CCc1ccccc1)NC(=O)CCC(=O)O 2871209 QBHPCIWSMMDBAD-NSHDSACASA-N 249.310 1.989 0 50 BDAA CCS(=O)(=O)c1ccc2oc(S)nc2c1 3252141 NGYFZFOTGFAZBR-UHFFFAOYSA-N 243.309 1.910 0 50 BDAA NCC(=O)Nc1ccccc1Br 3308182 HEBSALZPGHIZMV-UHFFFAOYSA-N 229.077 1.346 0 50 BDAA in-vitro CCCNC(=O)C[C@@H]1Nc2ccccc2NC1=O 4335139 CJQFCWSPHVXMOR-NSHDSACASA-N 247.298 1.336 0 50 BDAA CCc1ccccc1NC(=O)C(=O)NC1CC1 4702956 RZZBFJQADKADRZ-UHFFFAOYSA-N 232.283 1.466 0 50 BDAA C[C@@H](Oc1ccc(/C=C/[N+](=O)[O-])cc1)C(=O)O 4740772 UFETXHCRRLPDAC-HYDMIIDASA-N 237.211 1.786 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2C[C@]2(CN)C1 103539473 INOKOAOSLHGWOK-KCJUWKMLSA-N 212.293 1.202 0 50 BDAA CCC(=O)N[C@@H](C)COc1ccccc1 55730676 SQVNIAZGEIEXQF-JTQLQIEISA-N 207.273 1.980 0 50 BDAA CCN1CCN(Cc2ccc(CN)cc2)CC1 21951886 SAUDSDDZIRPWMO-UHFFFAOYSA-N 233.359 1.283 0 50 BDAA CC[C@@H](Oc1cccc(OC)c1)C(=O)NC 20106528 KVDVTRVIVQXDHK-LLVKDONJSA-N 223.272 1.599 0 50 BDAA CO[C@H]1C(C)=CC(=O)N1Cc1ccccc1 22170974 QKMSIUYZKZVRBR-ZDUSSCGKSA-N 217.268 1.948 0 50 BDAA O=C(O)c1ccc(=O)n(-c2ccccc2)c1 21981319 PETUTZMMIOWORO-UHFFFAOYSA-N 215.208 1.536 0 50 BDAA in-vitro CCOC(=O)c1ccnc(N)c1C(F)(F)F 309170737 OPEHXSAWSJRMCF-UHFFFAOYSA-N 234.177 1.859 0 50 BDAA CC(=O)/N=c1\ccccn1Cc1ccccc1 302666155 PJDQVJIQKAOATC-CCEZHUSRSA-N 226.279 1.984 0 50 BDAA Cc1cc(NC(=O)C2[C@@H]3CCC[C@@H]23)[nH]n1 123352238 SAYPCKSJOQXAJQ-HTQZYQBOSA-N 205.261 1.703 0 50 BDAA C=CC(=O)N1CCC[C@H]1c1cn(C)nc1C 848979230 KQSVMMQRSCNFTA-NSHDSACASA-N 219.288 1.578 0 50 BDAA Cn1cncc1CN1CCC[C@@H]1C(F)F 335314889 NEQXETQTWIGIPT-SECBINFHSA-N 215.247 1.650 0 50 BDAA C[C@H](NC(=O)[C@@H]1CC=CC[C@H]1C)c1nncn1C 284221987 JIOATGVITYSKMS-OUAUKWLOSA-N 248.330 1.595 0 50 BDAA COc1ccc2c(c1)CCc1cnc(NN)nc1-2 81947210 WFAZWNKWTXGYMO-UHFFFAOYSA-N 242.282 1.536 0 50 BDAA Cc1cnc2nc(-c3cnn(C)c3)cnc2n1 426550395 IZLJDNPJHJWBCP-UHFFFAOYSA-N 226.243 1.129 0 50 BDAA O=C1NC(=O)[C@]23C=CC=C[C@]12CCCC3 45070735 PKGCQBCQBYRTPK-TXEJJXNPSA-N 203.241 1.316 0 50 BDAA COCc1nc(-c2ccc(OC)c(F)c2)n[nH]1 426529210 GGLXEVRJJFHFBC-UHFFFAOYSA-N 237.234 1.766 0 50 BDAA C[C@@]12CCN(c3ncccn3)C[C@@H]1C2(F)F 291879135 IVKWTSBJPBGNPP-WCBMZHEXSA-N 225.242 1.958 0 50 BDAA Cc1n[nH]c(SCCC(C)C)nc1=O 96318805 LSPCLSHTUUTGJB-UHFFFAOYSA-N 213.306 1.612 0 50 BDAA CCNC(=O)Nc1ccc(F)c(OC)c1 162918002 CDYSCCZOCHURAW-UHFFFAOYSA-N 212.224 1.976 0 50 BDAA CCC[C@H](NC(=O)c1cc(C)cs1)C(N)=O 293708149 NZVWYYQLSFOEOG-QMMMGPOBSA-N 240.328 1.440 0 50 BDAA CC(C)(C)OC(=O)CC1(N)CCOCC1 258851506 KPEXFDLQKJSFFN-UHFFFAOYSA-N 215.293 1.226 0 50 BDAA C[C@H](N)[C@@H]1CCCCN1C(=O)[C@H]1C[C@H]1C1CC1 299747203 CIVRZTKJHNIDGS-BQUFFADESA-N 236.359 1.761 0 50 BDAA Cc1cnc(CN2CCC[C@@H](N(C)C)C2)[nH]1 628162244 JCEUJRAJSASOND-LLVKDONJSA-N 222.336 1.244 0 50 BDAA Cc1[nH]ccc1C(=O)NCCN1CCCCC1=O 584889959 WYDJNRXFHNKTGL-UHFFFAOYSA-N 249.314 1.065 0 50 BDAA Cc1n[nH]c(C)c1[C@H](C)NC(=O)c1cc[nH]n1 584887912 YUYKVSPCPYWMCN-LURJTMIESA-N 233.275 1.241 0 50 BDAA CCONS(=O)(=O)c1ccc(C)cc1 3077777 GWKHTOKEYIPTGO-UHFFFAOYSA-N 215.274 1.225 0 50 BDAA Brc1nc2c(s1)COCC2 75842523 WRFXNDSVRFCYJZ-UHFFFAOYSA-N 220.091 1.978 0 50 BDAA in-vitro Cc1cc(=NC(=O)[C@@H]2CCCO[C@@H]2C)c(C)c[nH]1 408474329 QBUYMCICUGNSMN-VXGBXAGGSA-N 248.326 1.874 0 50 BDAA C[C@@H](O)[C@@H]1CCN(C(=O)c2ccco2)C1 165963680 ISNBHQIHEFODKU-RKDXNWHRSA-N 209.245 1.123 0 50 BDAA O=C(c1ccco1)N(C[C@H]1CCCN1)C1CC1 186518133 BBXKDBIIXXLOFB-SNVBAGLBSA-N 234.299 1.636 0 50 BDAA Cc1[nH]nc(CN[C@H]2CCCOC2)c1C 716483324 MOEIFIPFWGJBBW-JTQLQIEISA-N 209.293 1.295 0 50 BDAA COc1ccncc1Cn1cc(C2CC2)nn1 664121422 DFDJSYTWGKIZAV-UHFFFAOYSA-N 230.271 1.607 0 50 BDAA Cc1occc1CN[C@H]1CCCC12OCCO2 585118107 BTGSRGXFDYECGD-LBPRGKRZSA-N 237.299 1.973 0 50 BDAA CC(=O)N1CCC[C@@H](CNc2cc(C)ncn2)C1 684597733 XZSGFZQUPGRREY-LBPRGKRZSA-N 248.330 1.455 0 50 BDAA C[C@@H]1NC(=O)N(Cc2ccccn2)C(=O)[C@H]1C 1615548528 NBUKUWXRTZERCK-IUCAKERBSA-N 233.271 1.158 0 50 BDAA C[C@@H](C(=O)N1CCN(CCF)CC1)C1CC1 1615586118 IRTASNZMOLEVNW-SNVBAGLBSA-N 228.311 1.146 0 50 BDAA C[C@H](C(=O)N[C@@H](CO)C(F)(F)F)C1CC1 1616000665 OAHUQNPUHSIQOT-FSPLSTOPSA-N 225.210 1.072 0 50 BDAA CC[C@@H]1CCCN(C(=O)c2cncc(=O)[nH]2)CC1 1506410874 GIYMDXULWOSVOD-SNVBAGLBSA-N 249.314 1.422 0 50 BDAA Nc1ncn(Cc2ccccc2)c2ncnc1-2 100200850 ZRRXJVVXTVXDII-UHFFFAOYSA-N 225.255 1.408 0 50 BDAA in-vitro Nc1ccccc1C(=O)NC[C@@H]1CCCO1 280694 GXJMUCRPBMVLOM-VIFPVBQESA-N 220.272 1.178 0 50 BDAA in-vitro Cc1cc(C(=O)N[C@@H](C)c2csnn2)cnn1 1120746499 UGGGUDVLCIRSAS-ZETCQYMHSA-N 249.299 1.128 0 50 BDAA CC(=O)Nc1ccc(N)cc1Br 873442 JHBHGPWXILVPII-UHFFFAOYSA-N 229.077 1.990 0 50 BDAA in-vitro N[C@@H](CC(=O)O)c1ccc(F)cc1F 2511678 RXNSEGYWKJUNMR-QMMMGPOBSA-N 201.172 1.439 0 50 BDAA in-vitro CN1CC[C@H]2C(=O)c3ccccc3[C@@H]2C1 4794418 DEWPKQVFBAGMSI-NEPJUHHUSA-N 201.269 1.918 0 50 BDAA in-vitro C=CC(=O)NC[C@@H]1CSc2ccccc2O1 863971115 FVOKNPPEPRZJJN-SECBINFHSA-N 235.308 1.842 0 50 BDAA OCc1cccnc1-c1ncccc1CO 12428607 IKFAAYKFMPQDNX-UHFFFAOYSA-N 216.240 1.128 0 50 BDAA CCc1cc(OC)c(CCN)cc1OC 14985721 VDRGNAMREYBIHA-UHFFFAOYSA-N 209.289 1.767 0 50 BDAA in-vitro O=C(NCCO)c1cccc(Br)c1 5671009 UEGSPYYXSPOOET-UHFFFAOYSA-N 244.088 1.171 0 50 BDAA in-vitro Nc1ccn2c(Br)cnc2c1 35269743 SQFWLVPZAQJCPG-UHFFFAOYSA-N 212.050 1.679 0 50 BDAA in-vitro C=CC(=O)N(C)Cc1cn2c(n1)CCCC2 952876009 JMUXSWSDZDHTCU-UHFFFAOYSA-N 219.288 1.364 0 50 BDAA COc1cc(CN(C)c2cnccn2)sn1 952995781 YSBJDBOWAQKSOL-UHFFFAOYSA-N 236.300 1.578 0 50 BDAA COC(=O)[C@H](N)c1cccc(-c2ccncc2)c1 1772718147 UCLFBOHCNPWRPP-CYBMUJFWSA-N 242.278 1.921 0 50 BDAA C=CC(=O)N[C@H]1C(=O)N(CC)c2ccc(C)cc21 1775997609 MCIOUINTDVEHIG-CYBMUJFWSA-N 244.294 1.705 0 50 BDAA CNC(=O)[C@@H](C)N[C@@H]1CC[C@@H](C)[C@H](C)C1 253369672 GNWSGTHKHNIYGI-GWOFURMSSA-N 212.337 1.535 0 50 BDAA Nc1cc2c(c(-c3cc[nH]n3)c1)OCCCO2 2325773089 RUDXAYJMFMUXOV-UHFFFAOYSA-N 231.255 1.820 0 50 BDAA CC1CN(C(=O)c2n[nH]c3c2C[C@H]2C[C@@H]32)C1 2325773478 GPHAGWIHRZPKNG-HTQZYQBOSA-N 217.272 1.161 0 50 BDAA O=C(O)c1[nH]nc2c1CCc1ncccc1-2 204826881 AOUFYZNUUGOOCC-UHFFFAOYSA-N 215.212 1.269 0 50 BDAA C[C@@H]1CC(=O)CCN1C(=O)c1ccccc1 52470 QAHSDYAKLVNWDV-SNVBAGLBSA-N 217.268 1.880 0 50 BDAA NCCCCCN1C(=O)c2ccccc2C1=O 1610730 FLXWHJYJBOIETQ-UHFFFAOYSA-N 232.283 1.412 0 50 BDAA O=S(=O)(O)Oc1c[nH]c2ccccc12 1997119 BXFFHSIDQOFMLE-UHFFFAOYSA-N 213.214 1.350 0 50 BDAA endogenous,in-man COCCCN1Cc2cccc(C(=O)O)c2C1=O 2586697 RFLKTRPBCMIEMW-UHFFFAOYSA-N 249.266 1.377 0 50 BDAA O=C1CN2CC[C@H]1[C@H](c1ccccc1)C2 6475804 YPNBQPYSEMXOHR-RYUDHWBXSA-N 201.269 1.675 0 50 BDAA O=C(O)C(CCCOc1ccccc1)C(=O)O 6581445 NEAQOUUTPBNYKV-UHFFFAOYSA-N 238.239 1.631 0 50 BDAA CCOC(=O)c1c(C)nc2sc(C)nn12 6664178 VHDAIXKDDQKQRO-UHFFFAOYSA-N 225.273 1.584 0 50 BDAA Cc1nc2c(OC[C@H]3CO3)cccc2o1 223411733 FTJIUEQIEHXVKE-MRVPVSSYSA-N 205.213 1.914 0 50 BDAA C[C@@H]1OCC[C@H]1Nc1ccc(-n2nccn2)cc1 134173487 FONFSXYCOLRAIN-GXFFZTMASA-N 244.298 1.857 0 50 BDAA c1ccc2nc(Cn3cnnc3)ccc2c1 65505461 OAGCLXWFSZMBNI-UHFFFAOYSA-N 210.240 1.875 0 50 BDAA CCCN(CCC)c1nc(N)nc(Cl)n1 270880 UYJNQOWDEAEIKP-UHFFFAOYSA-N 229.715 1.734 0 50 BDAA biogenic Oc1c(Br)cc[n+]2ccccc12 336864 TYUKIMHYNDTWNE-UHFFFAOYSA-O 225.065 1.893 0 50 BDAA Cc1cncc(NC(=O)[C@@H](C)C(=O)O)c1 232081894 YUKVIWFZEAMBON-SSDOTTSWSA-N 208.217 1.049 0 50 BDAA COC(=O)[C@@H](NC(=O)OC(C)(C)C)C1CC1 34455895 DKYLCANTGPRCHY-QMMMGPOBSA-N 229.276 1.463 0 50 BDAA CNC(=O)COc1ccc2c(c1)CCCC2 72437387 DLDWZTHJTMAQFK-UHFFFAOYSA-N 219.284 1.690 0 50 BDAA O=C(NC1CC1)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O 136266220 PERJKJHKEBXEKD-ZRUAGYDASA-N 223.272 1.012 0 50 BDAA CC(C)SCCN[C@@H]1CCc2ncnn2C1 381351912 BQNDRZFADJZZKD-SNVBAGLBSA-N 240.376 1.324 0 50 BDAA CC1(C)C[C@H]1CNC(=O)c1cncnc1 335305383 HBBPWGYCKOCUFK-VIFPVBQESA-N 205.261 1.253 0 50 BDAA O=C(O)c1cncc(-c2cncc(C(=O)O)c2)c1 97757460 BDDJIOVNODRVCG-UHFFFAOYSA-N 244.206 1.540 0 50 BDAA Cc1nnsc1CNC(=O)[C@]1(C)CCCO1 292419452 PUQVETMGMKEZSD-JTQLQIEISA-N 241.316 1.032 0 50 BDAA COC(=O)[C@H]1CCN1c1cccc(C)c1C(=O)O 725345187 HXOWUCMIQWSSTB-SNVBAGLBSA-N 249.266 1.445 0 50 BDAA CSCC[C@@H](C)NCC1(CO)CCOCC1 584884795 VBHJPXDTRQPVFM-LLVKDONJSA-N 247.404 1.507 0 50 BDAA CN(CCc1nccn1C)CCC(C)(C)O 670461581 MNFONCYXTCBECW-UHFFFAOYSA-N 225.336 1.055 0 50 BDAA CC[C@@H](N[C@@H]1CC(C)(C)OC1(C)C)C(N)=O 132688572 MNZGELBQXQRQMZ-RKDXNWHRSA-N 228.336 1.186 0 50 BDAA CC(C)(C)CCN1CCCS1(=O)=O 187117395 ZEAJYLILKHQWSX-UHFFFAOYSA-N 205.323 1.458 0 50 BDAA c1ccc2c(c1)CCO[C@H]2C1=NCCN1 197825 HHEQNBNKCSRYCP-LLVKDONJSA-N 202.257 1.302 0 50 BDAA COc1ccc(CC(=O)NC[C@H]2CCCO2)cc1 2696394 UPXYNEWCOYNATM-CYBMUJFWSA-N 249.310 1.533 0 50 BDAA Cc1cc(=O)oc2cc(OCCCN)ccc12 201496002 KEJXHTBYIHTFHA-UHFFFAOYSA-N 233.267 1.829 0 50 BDAA CC[C@@H]1CCCCN1C[C@@H](O)Cn1cccn1 229241557 CUPLIXNZYXWLEY-CHWSQXEVSA-N 237.347 1.509 0 50 BDAA O=Cc1c(Br)ccc2c1OCO2 2597186 RVCGOVWXRXITJA-UHFFFAOYSA-N 229.029 1.990 0 50 BDAA in-vitro O=C(N[C@H]1CCCC[C@@H]1F)c1cc[nH]n1 722637894 NCNAZNMCOWXFOD-YUMQZZPRSA-N 211.240 1.420 0 50 BDAA CC(C)c1nnc(NCc2ccnn2C)o1 134439347 BZKDCQZHXIGLPT-UHFFFAOYSA-N 221.264 1.539 0 50 BDAA CCCNCc1ccc(OCCO)cc1 13731020 BSTNHJOMDOHIIV-UHFFFAOYSA-N 209.289 1.557 0 50 BDAA CC[C@@H](NC(=O)c1ccnn1C)c1ccncc1 158269513 ONQAFYBOLCQIBH-LLVKDONJSA-N 244.298 1.696 0 50 BDAA Nc1ncccc1CNC(=O)c1cnsc1 1857686484 YMOBGLMYEIBHGZ-UHFFFAOYSA-N 234.284 1.050 0 50 BDAA O=C1C[C@H](c2ccc(-c3cnccn3)cc2)CN1 1857710420 WKGKALWJKGCCGX-LBPRGKRZSA-N 239.278 1.747 0 50 BDAA COC(=O)CCCN[C@]1(C)CCO[C@H]1C 234530450 IJWPMOZAUYWHEL-GXSJLCMTSA-N 215.293 1.097 0 50 BDAA C=CC(=O)N1CC[C@@]2(C1)C(=O)Nc1ccccc12 863971586 ZTXFUYDUVMQALK-AWEZNQCLSA-N 242.278 1.295 0 50 BDAA CC[C@@H](N)C(=O)N(CC)Cc1ccoc1 152861855 HYSGEWJVZJKXGY-SNVBAGLBSA-N 210.277 1.365 0 50 BDAA NC(=O)c1cccnc1NCC[C@@H]1CCCOC1 534658214 OGHAODJUFYOTHE-JTQLQIEISA-N 249.314 1.409 0 50 BDAA O=C(O)[C@@H]1CCCN1Cc1ccccc1 139537 XNROFTAJEGCDCT-NSHDSACASA-N 205.257 1.736 0 50 BDAA in-vitro COc1ccc(C[C@H](CC(=O)O)C(=O)O)cc1 184490 WASXIGSMDGCLLR-SECBINFHSA-N 238.239 1.413 0 50 BDAA biogenic Nc1nc2ccccc2n1CCN1CCCC1 186853 TWYNWMMHDUDLKS-UHFFFAOYSA-N 230.315 1.714 0 50 BDAA C[C@@H](SC(=S)N1CCCC1)C(=O)O 241112 HKLKLWSFCZPILB-ZCFIWIBFSA-N 219.331 1.573 0 50 BDAA CC(=O)Nc1ccc2c(c1)CCN2C(C)=O 258192 RQDUHFUMWZVYRR-UHFFFAOYSA-N 218.256 1.554 0 50 BDAA C[C@@H]1C[C@H](C(F)(F)F)n2ncc(C(=O)O)c2N1 377244 RGGRSXDCXFADGM-INEUFUBQSA-N 249.192 1.889 0 50 BDAA Cc1ccc(C)c(C(=O)N2CCOCC2)c1 514804 DDHUAZDSBQNQDY-UHFFFAOYSA-N 219.284 1.776 0 50 BDAA CCN(CCCS(=O)(=O)O)c1ccccc1 2574376 HXITYOAFXWBMLL-UHFFFAOYSA-N 243.328 1.791 0 50 BDAA CC(C)CC(=O)N[C@H](O)C(Cl)(Cl)Cl 2673054 WXPLXFRNBNKNNK-ZCFIWIBFSA-N 248.537 1.837 0 50 BDAA O=C(NCCCO)c1cc2ccccc2[nH]1 2866179 NUPWJNNVGDORKL-UHFFFAOYSA-N 218.256 1.280 0 50 BDAA CCCNC(=O)C(=O)Nc1ccccc1CC 2993932 QPZMRWNRJITTSN-UHFFFAOYSA-N 234.299 1.714 0 50 BDAA CC(=O)NC1CC(C)(C)[N+](=O)C(C)(C)C1 3848555 RZUULVZZWUBAGM-UHFFFAOYSA-O 213.301 1.621 0 50 BDAA CC(=O)N(C)Cc1cc2cc(C)ccc2[nH]c1=O 9281665 YEUNSPYFXZVUDL-UHFFFAOYSA-N 244.294 1.815 0 50 BDAA NC[C@@H]1Cc2cc(-c3cncnc3)cc(F)c2O1 67867919 DPNDDRVXPMBSOR-NSHDSACASA-N 245.257 1.545 0 50 BDAA Nc1ncnc(Nc2cccc(F)c2)n1 89558 JKCGOWLLLHSYBN-UHFFFAOYSA-N 205.196 1.337 0 50 BDAA biogenic,in-vitro O=C1C=CC(=O)N1c1cccc(Cl)c1 96691 QDEQBRUNBFJJPW-UHFFFAOYSA-N 207.616 1.769 0 50 BDAA biogenic,in-vitro CN(C(=O)c1ncoc1C1CC1)c1cnn(C)c1 328849953 ULLLQJKWVYOZKG-UHFFFAOYSA-N 246.270 1.562 0 50 BDAA CCOC(=O)C(F)(F)[C@H](OCC)N(C)C 33369396 WQKRWROIDBGNCS-ZETCQYMHSA-N 225.235 1.109 0 50 BDAA CCn1c(=O)oc(=O)c2cc(Cl)ccc21 33494395 LWRXXBZJMIVKQC-UHFFFAOYSA-N 225.631 1.628 0 50 BDAA C[C@@H](F)CCN1CC[S@@](=O)CC1(C)C 334394759 BHQDSFYMSVFHDP-YMTOWFKASA-N 221.341 1.577 0 50 BDAA CCCn1ccnc1CNC(=O)[C@H](C)OCC 426380348 IFXHWFUFIHFISI-JTQLQIEISA-N 239.319 1.334 0 50 BDAA CCc1ccc(CNC(=O)c2c[nH]nn2)cc1 194162185 RGRSUZWCJQWNEY-UHFFFAOYSA-N 230.271 1.297 0 50 BDAA CC1(C)C[S@@](=O)CCN1CC(F)(F)F 334207993 CHISOTAHVKUJGO-AWEZNQCLSA-N 229.267 1.392 0 50 BDAA C[C@@H](Oc1cccc(-c2ccnn2C)c1)C(N)=O 426434546 USHPSTUFDFMXNS-SECBINFHSA-N 245.282 1.340 0 50 BDAA CC(C)C[C@H](N)C1(O)C[C@@H]2CC[C@H](C1)N2C 958527879 ICRKUKFRIRXZEL-FXJUQPSGSA-N 226.364 1.348 0 50 BDAA CCOC(CNCc1ccncc1)OCC 71782803 CHSZWWRAQKHIPD-UHFFFAOYSA-N 224.304 1.570 0 50 BDAA in-vitro CCC[C@@H](N)C1(O)C[C@@H]2CC[C@H](C1)N2C 958528412 RLDXSNIXGOIJIX-FBTJUVTCSA-N 212.337 1.102 0 50 BDAA CN(C(=O)[C@H]1CCCO1)c1cccc(Cl)n1 585088827 UYFZXZCQWMTQOU-MRVPVSSYSA-N 240.690 1.877 0 50 BDAA CCc1cc(CN(C)CCn2ccc(C)n2)on1 1506422313 AAKKMUXSQYIUFG-UHFFFAOYSA-N 248.330 1.874 0 50 BDAA Cc1ccc(C)c(-c2cc3nncn3c(N)n2)c1 1506408513 MSBUANIFXIUWPM-UHFFFAOYSA-N 239.282 1.990 0 50 BDAA COCCC(=O)N1CCCOC(C)(C)C1 242304977 YTTJHLNCNMBHRJ-UHFFFAOYSA-N 215.293 1.050 0 50 BDAA O=C(NCCO)C12CC3CC(CC(C3)C1)C2 2273208 NTTQULFFWFZCKD-UHFFFAOYSA-N 223.316 1.311 0 50 BDAA in-vitro CS(=O)(=O)c1ccc(Br)nc1 6088234 ZRXQHWYUAIXKRL-UHFFFAOYSA-N 236.090 1.248 0 50 BDAA in-vitro COc1ccccc1-n1cc(C=O)cn1 8727624 XMYPVLUGOKWAFL-UHFFFAOYSA-N 202.213 1.693 0 50 BDAA in-vitro C[C@@H](O)COc1ccc2c(c1F)CCC2=O 334329093 NLJOXMOPKZHZCB-SSDOTTSWSA-N 224.231 1.714 0 50 BDAA CC(=O)N(Cc1cccc(F)c1)[C@H](C)C(=O)O 769668256 CSQNLWNQCKUMSO-MRVPVSSYSA-N 239.246 1.647 0 50 BDAA COc1cc(CCCCN)cc(OC)c1O 390089926 ILKQGLQIRDSLKX-UHFFFAOYSA-N 225.288 1.691 0 50 BDAA COc1ccc2c(c1)CC[C@H](C(=O)O)C2 2527128 DSVHLKAPYHAYFF-JTQLQIEISA-N 206.241 1.885 0 50 BDAA in-vitro O=C(O)CCN1Cc2ccccc2C1=O 487464 QMNYVASLMSOSFP-UHFFFAOYSA-N 205.213 1.117 0 50 BDAA biogenic,in-vitro O=C(NOC1CCC1)[C@@H]1CCCc2n[nH]cc21 812787488 USWSLAJPHVETMX-SECBINFHSA-N 235.287 1.430 0 50 BDAA C=CC(=O)NC1CCN([C@@H](C)CC)CC1 1875367359 NIDQSIRMWGZTOS-JTQLQIEISA-N 210.321 1.552 0 50 BDAA Cc1ccc(NC(=O)c2cccnn2)c(O)c1 701788758 DUYOFGBQSYGLAF-UHFFFAOYSA-N 229.239 1.743 0 50 BDAA ClNc1nc(NCl)nc(NCl)n1 3860866 KEPNSIARSTUPGS-UHFFFAOYSA-N 229.458 1.569 0 50 BDAA in-vitro CC(C)(C(=O)N1CCCC1)c1cc[nH]n1 2325804281 AXVQDIOBGOHSQL-UHFFFAOYSA-N 207.277 1.310 0 50 BDAA C[C@@H]1CNCCC12CN(C(=O)OC(C)(C)C)C2 575440826 JOLHQICFIFKJQI-SNVBAGLBSA-N 240.347 1.853 0 50 BDAA CC(=O)NCc1nc2ccccc2n1C 980122 UHPGHGADWCXPBI-UHFFFAOYSA-N 203.245 1.209 0 50 BDAA Cc1n[nH]c(C)c1OCc1cccc2ncnn12 2356141963 XSLRTRGHVGRRQN-UHFFFAOYSA-N 243.270 1.648 0 50 BDAA Cc1cc(C)cc(-c2nnc(CCN)o2)c1 50283879 AZVUYPGDAQPRAG-UHFFFAOYSA-N 217.272 1.855 0 50 BDAA Cn1nc(Br)nc1Br 9142806 OAPQSGTTZLYWJB-UHFFFAOYSA-N 240.886 1.340 0 50 BDAA C[C@H]1OCC[C@@H]1Nc1ccc(-n2nccn2)cc1 134173638 FONFSXYCOLRAIN-MFKMUULPSA-N 244.298 1.857 0 50 BDAA CN1CCN(CC(=O)c2cccs2)CC1 22037313 DGLUKFVYDNTVTI-UHFFFAOYSA-N 224.329 1.178 0 50 BDAA COC(=O)[C@H]1CC(=O)N([C@H](C)c2ccccc2)C1 34152863 BENQIPNJLDAXAT-PWSUYJOCSA-N 247.294 1.769 0 50 BDAA O=C(NOCc1cccnc1)[C@@H]1CCCCO1 152289769 WMTBEZSPVVYCLV-NSHDSACASA-N 236.271 1.199 0 50 BDAA COc1nccc(NC(=O)N[C@H]2CC2(C)C)n1 282558893 DFNOMVWHDKSZCE-ZETCQYMHSA-N 236.275 1.405 0 50 BDAA CC(=O)N[C@H](COC(C)=O)Cc1ccccc1 71773436 WUFZMBIFIXQZRG-ZDUSSCGKSA-N 235.283 1.297 0 50 BDAA CC(C)Cn1nnnc1SCn1cccn1 241383302 MUCMVBNNPZWGTJ-UHFFFAOYSA-N 238.320 1.275 0 50 BDAA CC(C)[C@H](C(=O)O)N1Cc2cccnc2C1=O 40449762 IUVJQLCLTUQTTJ-SNVBAGLBSA-N 234.255 1.147 0 50 BDAA CC(C)c1cc(N2CC(=O)N(C)[C@@H](C)C2)ncn1 336924300 VKDADUYJZCMJEF-JTQLQIEISA-N 248.330 1.267 0 50 BDAA CN[C@@H](C)COc1ccc(C(C)=O)cc1 96027912 GLYDQANAMULFPJ-VIFPVBQESA-N 207.273 1.876 0 50 BDAA COc1ccncc1NC(=O)CC1CC1 299481326 KGIXBDWYJGGPQX-UHFFFAOYSA-N 206.245 1.829 0 50 BDAA O=C(NCCCCc1ccccn1)[C@@H]1CCCO1 252504246 VISPGJKQECMDSK-ZDUSSCGKSA-N 248.326 1.700 0 50 BDAA COC(=O)c1cc(O)cnc1C(F)(F)F 396101318 IXXYJBLBYPGRNV-UHFFFAOYSA-N 221.134 1.593 0 50 BDAA C=CC(=O)N1CCC(Cn2ccnc2)CC1 2325890224 SFXGERJREAIRFS-UHFFFAOYSA-N 219.288 1.308 0 50 BDAA Nc1cccc(I)c1C=O 149608457 DIRYXUCGWJRLLM-UHFFFAOYSA-N 247.035 1.686 0 50 BDAA Cc1ccc2n[nH]cc2c1[C@H]1C[C@@H](N)CCN1 757213727 QSUFMVQCIBPYSA-JOYOIKCWSA-N 230.315 1.623 0 50 BDAA CC[C@H](NC(=O)OC(C)(C)C)C(=O)NCOC 694841088 FQTNHQSVCATFKO-QMMMGPOBSA-N 246.307 1.010 0 50 BDAA c1cnc(-c2ccc(N3CCNCC3)cc2)nc1 71250554 GGBNTKYMFUYSSO-UHFFFAOYSA-N 240.310 1.553 0 50 BDAA in-vitro CCS(=O)(=O)NC(=O)c1cc(C)cs1 408482565 IBAOFRNJSVIWHZ-UHFFFAOYSA-N 233.314 1.136 0 50 BDAA CC(C)(C)OC(=O)N1CC2(CC[C@H](N)C2)C1 95627693 CTDSKHCAIGOHQU-VIFPVBQESA-N 226.320 1.735 0 50 BDAA in-vitro C[C@@H]1CN(C(=O)N=c2ccc(C3CC3)n[nH]2)[C@@H]1C 585119434 HPZJTGKGTMNNCU-RKDXNWHRSA-N 246.314 1.648 0 50 BDAA CCOCc1nnc2n1CC(C)(C)CC2 1616038495 LPFFVDKXJXJOII-UHFFFAOYSA-N 209.293 1.787 0 50 BDAA O=C1CCCN2C(=O)c3ccccc3[C@H]2O1 1857781923 HAGSNSDYQXENGG-GFCCVEGCSA-N 217.224 1.478 0 50 BDAA CCc1noc(NC(=O)Cn2ccnc2C)c1C 1529158799 MIXZJDUPARNRAF-UHFFFAOYSA-N 248.286 1.689 0 50 BDAA CC(C)[C@H]1C[C@@H](O)CC2(CCNCC2)O1 1800414565 UDJHQQUFLHNQBB-GHMZBOCLSA-N 213.321 1.305 0 50 BDAA CC(C)[C@H]1OCC[C@@H]1CN[C@@H]1CCO[C@@H]1C 228069167 FZZIJTJTVQLPQX-FDYHWXHSSA-N 227.348 1.815 0 50 BDAA CN1CCCN(c2ccccc2CN)CC1 12370644 YLJBTEMLBKZLIT-UHFFFAOYSA-N 219.332 1.287 0 50 BDAA in-vitro COC(=O)c1cc(C[C@H]2CCCCN2)on1 260564805 GVRDKHVYENZRDG-MRVPVSSYSA-N 224.260 1.146 0 50 BDAA COc1ccc(NC(=O)c2cc[nH]n2)cc1 5687027 OKJNTNCDJJUPEQ-UHFFFAOYSA-N 217.228 1.671 0 50 BDAA O=C(O)c1cccc(CN2CCCC2)c1 11798459 PWICTTOVWSNXRV-UHFFFAOYSA-N 205.257 1.981 0 50 BDAA in-vitro Cc1nc(N2CCCCC2)sc1CO 14186425 VOSBAXBGEOYXOP-UHFFFAOYSA-N 212.318 1.934 0 50 BDAA COCCc1noc([C@H]2CCCCN2)n1 19089646 FURLRCJFIPRBKA-MRVPVSSYSA-N 211.265 1.073 0 50 BDAA Cn1ccnc1-c1ccc([C@@H]2CNC(=O)C2)cc1 1875247766 RNXDSDSLIYTKOR-LBPRGKRZSA-N 241.294 1.691 0 50 BDAA CCOCCOC[C@@H](O)CNc1ccccc1 2566581 RGZMPEVBYDPYFI-ZDUSSCGKSA-N 239.315 1.513 0 50 BDAA OC1(C(Cl)(Cl)Cl)CCNCC1 1857782086 NAZDBPGNCKZXPG-UHFFFAOYSA-N 218.511 1.471 0 50 BDAA N[C@]1(c2cccc(OC(F)F)c2)CCOC1 1857784964 ZPXVVOVFFCGNQO-LLVKDONJSA-N 229.226 1.862 0 50 BDAA CC(C)(C)OC(=O)N[C@@H]1CCNC2(CC2)C1 1857783326 CTIWJPHESMDSHS-SECBINFHSA-N 226.320 1.796 0 50 BDAA CCc1ccc2c(c1)CCCN2Cc1nn[nH]n1 1875330760 BHJDWZLVPCQNBS-UHFFFAOYSA-N 243.314 1.715 0 50 BDAA CCc1nc(N2CC=C(N)N2)c2ccsc2n1 887556362 HXGLDIXTUQLMRQ-UHFFFAOYSA-N 247.327 1.378 0 50 BDAA N[C@H]1CCc2cc(-c3cc[nH]n3)ccc2C1 899319721 NXBUQRCSXHEAJE-LBPRGKRZSA-N 213.284 1.893 0 50 BDAA CC(C)NCCN[C@H]1CCC[C@]1(C)CO 253393543 HESKUXBLJCRNJM-NWDGAFQWSA-N 214.353 1.125 0 50 BDAA CC[C@@H]1CN(C(=O)[C@@H]2CCC[C@@H]2N)C[C@H](C)O1 299739625 QQEHSWQIBKMLQZ-QCNOEVLYSA-N 240.347 1.140 0 50 BDAA Cc1cnc(C)c(NCC2(CO)CCC2)n1 302155127 NDLNYTKULIPGIV-UHFFFAOYSA-N 221.304 1.668 0 50 BDAA O=C(O)CCc1cnn(-c2ccc(F)cn2)c1 67907930 MNDHUWWUMAGJEY-UHFFFAOYSA-N 235.218 1.424 0 50 BDAA CC(C)n1nccc1C(=O)N[C@H](C)c1cn[nH]c1 330465960 GUQZPHAFOHPJPU-SECBINFHSA-N 247.302 1.678 0 50 BDAA Cc1coc(C(=O)N2CCNCCC2(C)C)c1 718534988 SUXCBNIQURBQLP-UHFFFAOYSA-N 236.315 1.802 0 50 BDAA Cc1ccccc1-c1nc(C2=NCCN2)c(N)o1 2050024813 AMQRLVPXLFCHDR-UHFFFAOYSA-N 242.282 1.582 0 50 BDAA O=C(O)[C@H]1CCC(=O)N1Cc1cccc(F)c1 395923 BYBOQLGVEVRAFQ-SNVBAGLBSA-N 237.230 1.401 0 50 BDAA CC(C)N1[C@@H](C)C[C@H](O)N1C(=O)c1ccncc1 432539 YGTCNWBXWNVMEJ-JQWIXIFHSA-N 249.314 1.260 0 50 BDAA Cc1sc2ncnc(N3CCNCC3)c2c1C 2513548 KDAKYZYAXQBDNR-UHFFFAOYSA-N 248.355 1.718 0 50 BDAA CNC(=O)C(=O)Nc1ccccc1Cl 2864816 WDQNBHAYWOSREG-UHFFFAOYSA-N 212.636 1.025 0 50 BDAA Cc1ccc(/C=C2/SC(=O)N(CO)C2=O)cc1 2924458 NEPXAUXKPOOKDU-UXBLZVDNSA-N 249.291 1.981 0 50 BDAA C[C@H]1CC[C@@H](NCCCN2CCOCC2)C1 3681031 DYCKPDCCXCHIEY-QWHCGFSZSA-N 226.364 1.487 0 50 BDAA NC(=O)COc1ccc(F)cc1Cl 6217296 QLTHYVIVVXJALG-UHFFFAOYSA-N 203.600 1.343 0 50 BDAA COCCNC(=S)c1ccc(OC)cc1 6492305 CRTXZHBDXTZBTD-UHFFFAOYSA-N 225.313 1.607 0 50 BDAA Cc1occc1C(=O)N1CCCN(C)CC1 6742428 YMGUDMNCIXBJSO-UHFFFAOYSA-N 222.288 1.366 0 50 BDAA CNC(=S)N[C@@H](C)[C@@H]1C[C@H]2CC[C@H]1C2 110515458 YUXXYTLPJKIVSN-XKNYDFJKSA-N 212.362 1.905 0 50 BDAA CCn1nnnc1NCc1sccc1C 8339854 WFVNZUGXTMDGPL-UHFFFAOYSA-N 223.305 1.675 0 50 BDAA O=C1NCCc2nc(Br)sc21 51943901 FUSXFJPOPDRDHZ-UHFFFAOYSA-N 233.090 1.192 0 50 BDAA CC[C@@H](C)CN1CCN(c2ncccc2N)CC1 50425203 PRVHQLCHZOVZGA-GFCCVEGCSA-N 248.374 1.832 0 50 BDAA COC(=O)c1nc2nc(C)cc(C)n2c1F 64370013 HDEAZANJEUNXHL-UHFFFAOYSA-N 223.207 1.272 0 50 BDAA Cc1n[nH]c(C2(Cn3ccnc3)CC2)n1 65381910 ZUGQJGJEHKIVPY-UHFFFAOYSA-N 203.249 1.041 0 50 BDAA CCc1nn2c(N)ncnc2c1-c1ccccc1 20153792 ZKLGOJXSRMUEDF-UHFFFAOYSA-N 239.282 1.936 0 50 BDAA COCCOC1CCN(C(=O)CSC)CC1 172313797 RCDXZZHXTBKNBW-UHFFFAOYSA-N 247.360 1.003 0 50 BDAA CC(=O)c1cccc(-n2cnnc2CCCO)c1 67446962 OKRRYMKPDSHOJS-UHFFFAOYSA-N 245.282 1.395 0 50 BDAA Cc1ccc2c(=O)n(N)c(C)nc2c1C 61714998 XRSLZUBHSMBGQN-UHFFFAOYSA-N 203.245 1.036 0 50 BDAA CCC(CC)NCCCN1CCC[C@@H](O)C1 65372557 LWDXLGMZRCOHGZ-CYBMUJFWSA-N 228.380 1.611 0 50 BDAA CCOC(=O)CCNC(=O)Cc1ccccc1 2282325 VBIVRUYTJUMYHW-UHFFFAOYSA-N 235.283 1.299 0 50 BDAA CCn1cc(C(=O)C(=O)NC)c2ccccc21 71774085 IUBOUDHNGCLZHR-UHFFFAOYSA-N 230.267 1.590 0 50 BDAA O=C(O)Cc1cccc(Br)n1 49581951 XZQWPHKCEJPCDK-UHFFFAOYSA-N 216.034 1.471 0 50 BDAA Cc1nccnc1I 95708029 YHDKNCREPBBGDD-UHFFFAOYSA-N 220.013 1.390 0 50 BDAA OC1(c2ccc(C(F)(F)F)cc2)COC1 96024448 KKUYBINDLSMUBI-UHFFFAOYSA-N 218.174 1.923 0 50 BDAA O=C(NCC1(CN2CCCC2)CC1)C1CC=CC1 534646429 AMMXMSUREPZZCN-UHFFFAOYSA-N 248.370 1.945 0 50 BDAA COC(=O)c1cncc(Br)n1 44830653 LYNSTNYSMCKCSS-UHFFFAOYSA-N 217.022 1.026 0 50 BDAA in-vitro N[C@H](C1CCC1)[C@@]1(O)CCCSC1 958528538 QBZJNQKGCFYVEB-NXEZZACHSA-N 201.335 1.372 0 50 BDAA Cc1cccc(C2(C(=O)N3CC[C@H](O)C3)CC2)c1 267893655 VFFLAGWAORKIOJ-ZDUSSCGKSA-N 245.322 1.620 0 50 BDAA Fc1cnc(N2CCCSCC2)nc1 269493505 ONYGUJBIHHTVKN-UHFFFAOYSA-N 213.281 1.559 0 50 BDAA Cn1ncc(-c2ccc(F)cc2)c1CO 165714366 ZJYHJAQYFOFUHU-UHFFFAOYSA-N 206.220 1.719 0 50 BDAA CCn1nccc1CNCCC(C)(C)O 274733315 IANXSMQYHKAKCI-UHFFFAOYSA-N 211.309 1.154 0 50 BDAA CO[C@@](C)(C(=O)O)C(=O)Nc1cccc(F)c1 656845541 JPNYVVDUDIYUFW-LLVKDONJSA-N 241.218 1.254 0 50 BDAA C=CC(=O)NCC1C[C@@H]2CC[C@H](C1)S2 716016986 FTLNOHOUWLWALL-PBINXNQUSA-N 211.330 1.963 0 50 BDAA C=CC(=O)N1CCC[C@](O)(C(F)(F)F)C1 718908096 YYXXBTSENROFSA-MRVPVSSYSA-N 223.194 1.088 0 50 BDAA CCCc1cnc(N2CCN(C)C(=O)[C@H]2C)nc1 1149890660 NYIFDCQGVGAZDO-SNVBAGLBSA-N 248.330 1.096 0 50 BDAA Cc1ccc([C@]2(O)CN3CCC2CC3)cc1 499784 PWBRXJMRRWCPCJ-CQSZACIVSA-N 217.312 1.908 0 50 BDAA CCCC[C@@H](CC)CNC(=O)C(=O)OCC 2747859 QCRGNZSQCBNPKJ-SNVBAGLBSA-N 229.320 1.882 0 50 BDAA CC(C)OC[C@H](C)NC[C@@]1(O)CCSC1 225718084 GARZSNNVODULDG-QWRGUYRKSA-N 233.377 1.258 0 50 BDAA COC(=O)[C@H](NC(=O)C(C)C)c1ccccc1 5384015 BBIAZVMAEQDDAJ-LLVKDONJSA-N 235.283 1.673 0 50 BDAA Cc1cc(=O)c2ccccc2n1CC(=O)O 8701735 CEQXGGVRQFFJCA-UHFFFAOYSA-N 217.224 1.395 0 50 BDAA in-vitro CCC/C=C/C(=O)N1[C@@H](C)CC[C@H]1C(=O)O 852953050 BBLDGBLIWWWWGL-QEBMPYFUSA-N 225.288 1.807 0 50 BDAA NC(=O)c1c(F)ccc(OC(F)F)c1F 161735014 DEHUPJUKQUPTRH-UHFFFAOYSA-N 223.125 1.665 0 50 BDAA CCOC(=O)[C@@H]1CN(Cc2ccccc2)CCO1 34617027 JDVADOGJQJZIOJ-ZDUSSCGKSA-N 249.310 1.451 0 50 BDAA in-vitro Cn1nnnc1SCc1cn2ccccc2n1 13881080 NQMXQMSDSPVLJO-UHFFFAOYSA-N 246.299 1.150 0 50 BDAA Nc1nc(Cl)c(C(=O)O)nc1Cl 169748327 NFUFJWKZYAZIFF-UHFFFAOYSA-N 208.004 1.064 0 50 BDAA C=CC(=O)N[C@H](Cc1ccccc1)c1ncon1 1262556026 UBMBWVKVFAJWHT-LLVKDONJSA-N 243.266 1.656 0 50 BDAA C=CC(=O)Nc1cc([C@@H]2CCCOC2)nn1C 863971287 NBNFSTFJISZGDN-SECBINFHSA-N 235.287 1.439 0 50 BDAA Cc1[nH]nc2ncnc(N3CCC(=O)[C@H](C)C3)c12 1775987062 QDXKCOHTQKUCQS-SSDOTTSWSA-N 245.286 1.077 0 50 BDAA Cn1c(=O)cnc2ccc(Br)cc21 40448932 NNVQENRTPCMCNA-UHFFFAOYSA-N 239.072 1.696 0 50 BDAA in-vitro CO[C@H](C)C(=O)NCc1ccc(C(=O)O)s1 263221160 PCBOYPNFMWPPKL-ZCFIWIBFSA-N 243.284 1.097 0 50 BDAA CN1CCC(C)(CNCc2ccns2)CC1 404412388 AHTVODFRYHPDIP-UHFFFAOYSA-N 239.388 1.965 0 50 BDAA c1cc2c(c(-c3ncnc4[nH]cnc34)c1)OCC2 534592801 IBPJCNAXBUDAMX-UHFFFAOYSA-N 238.250 1.955 0 50 BDAA O=C(N[C@H]1CCCC[C@@H]1F)c1cn[nH]c1 722631421 UCIIHSVGXFWFGX-IUCAKERBSA-N 211.240 1.420 0 50 BDAA CC(C)(C)OC(=O)N1[C@@H](CO)COC1(C)C 32629072 DWFOEHLGMZJBAA-QMMMGPOBSA-N 231.292 1.351 0 50 BDAA biogenic,in-vitro Fc1ccccc1-n1ncnc1[C@@H]1CCNC1 216676339 LEJGAAGQUUMMDC-SECBINFHSA-N 232.262 1.483 0 50 BDAA c1ccc2nc(N3C[C@H]4C[C@@H]4C3)nnc2c1 2325824454 BGXSZYCWHZUJAO-RKDXNWHRSA-N 212.256 1.481 0 50 BDAA O=C(NC1CC1)c1ccc2nc[nH]c2c1F 895476563 BGNDAEHHJXQYHR-UHFFFAOYSA-N 219.219 1.594 0 50 BDAA COC(=O)CCC(=O)Nc1ccccc1 142072 YYOHIHLNZZZABC-UHFFFAOYSA-N 207.229 1.578 0 50 BDAA CC[C@H](CO)NC(=O)c1ccccc1C 383775 LXRWJNWLWDQRPG-SNVBAGLBSA-N 207.273 1.496 0 50 BDAA c1ccc(-c2cnc(N3CCOCC3)nc2)cc1 759308 NZWWFJHUZSOZJY-UHFFFAOYSA-N 241.294 1.980 0 50 BDAA O=C(O)Cc1cn2cc(Cl)ccc2n1 2024768 IHZMECVRSCZAHU-UHFFFAOYSA-N 210.620 1.615 0 50 BDAA CNC(=O)N(C1=NCCS1)c1ccccc1 2479915 FFMRRTFZXCRQLH-UHFFFAOYSA-N 235.312 1.935 0 50 BDAA COc1ccc2c(c1)c(CCN)c(C(=O)O)n2C 4384443 QWQHKPKFCGPLLI-UHFFFAOYSA-N 248.282 1.386 0 50 BDAA Cn1ccnc1SCC(=O)NC1CCCC1 4386697 APQCBHKKKJWWME-UHFFFAOYSA-N 239.344 1.571 0 50 BDAA CCCNC(=O)[C@H]1CCCC[C@@H]1C(=O)O 6043297 DUWRESTURQQSES-IUCAKERBSA-N 213.277 1.404 0 50 BDAA in-vitro CCn1ncc(S(=O)(=O)NC(C)(C)C)c1C 6741246 OUQIHHQATJKRNH-UHFFFAOYSA-N 245.348 1.288 0 50 BDAA O=C(O)c1c(O)nc2ccccc2c1C(=O)O 9042915 VTPQFYZNFAEAQH-UHFFFAOYSA-N 233.179 1.337 0 50 BDAA biogenic Cc1noc([C@H]2CCN(Cc3cnoc3C)C2)n1 346266944 KBXCZGKJPQTCMY-JTQLQIEISA-N 248.286 1.664 0 50 BDAA COc1cc(CCN)c(OC)cc1Cl 22058029 CGKQFIWIPSIVAS-UHFFFAOYSA-N 215.680 1.858 0 50 BDAA in-vitro CCN(CCO)C(=O)N[C@@H]1CCC[C@H](C)[C@H]1C 249703109 FIKHGPGIJWMXGH-QJPTWQEYSA-N 242.363 1.835 0 50 BDAA C[C@H]1CN([C@H]2CCCSC2)CCN1 251866399 SXQGTRVVSXZJJQ-UWVGGRQHSA-N 200.351 1.176 0 50 BDAA CC(C)[C@H](CO)NC(=O)OC(C)(C)C 2560058 OOQRRYDVICNJGC-QMMMGPOBSA-N 203.282 1.528 0 50 BDAA biogenic,in-vitro COC(=O)/C=C/c1cnc2c(c1)OCCO2 66054353 KTCAKRYTQIXGKW-NSCUHMNNSA-N 221.212 1.039 0 50 BDAA CCCc1sc(N)nc1C(=O)OC 39084812 BFFWXWFBGVLSQT-UHFFFAOYSA-N 200.263 1.464 0 50 BDAA in-vitro COc1ccccc1CCNC(=O)C(F)(F)F 5361861 SSGBTJFYDLXTKE-UHFFFAOYSA-N 247.216 1.916 0 50 BDAA CC(C)c1ccc([C@H]2NC(=S)N=C(N)N2)cc1 34926959 FSMMSEOGNZUBRM-SNVBAGLBSA-N 248.355 1.601 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@@H]([C@H](F)C(=O)O)C1 258147871 ZTDXVQFLZHPSJK-SFYZADRCSA-N 247.266 1.666 0 50 BDAA CCNS(=O)(=O)c1ccc(Cl)c(C)c1 32498288 RWHQTNFCVHGYQE-UHFFFAOYSA-N 233.720 1.947 0 50 BDAA CN(C)C(=O)CCN1CCC[C@](C)(F)C1 336268944 ZIJFQACCRSWCDW-NSHDSACASA-N 216.300 1.289 0 50 BDAA C[C@@]1(CNC(=O)[C@@H]2CC2(F)F)CCOC1 334751438 RDUZCUWAYZUSSB-CBAPKCEASA-N 219.231 1.184 0 50 BDAA COc1ccc(-c2nnn(C(C)C)n2)cc1N 49538578 FXYCKOUGZBRDCX-UHFFFAOYSA-N 233.275 1.512 0 50 BDAA NCc1cc(Br)ccc1N 44068857 JXPHLUCMHXXHEJ-UHFFFAOYSA-N 201.067 1.490 0 50 BDAA COC(=O)c1cc(OC)c(F)c(OC)c1 196250993 ZOQJSJNBIVEOKO-UHFFFAOYSA-N 214.192 1.630 0 50 BDAA O=C(NCc1ccccc1F)N1CCCO1 292457129 OWGJLVNDDAKLFN-UHFFFAOYSA-N 224.235 1.673 0 50 BDAA C[C@]1(CNc2nccnc2C(=O)O)CCCO1 94812818 FNCQUZIEKYONTI-LLVKDONJSA-N 237.259 1.156 0 50 BDAA COC1([C@H](C)NC(=O)C(C)C)CCOCC1 622731111 HEEIKKQFEDGPEJ-JTQLQIEISA-N 229.320 1.343 0 50 BDAA Cc1cnc(C)c(NCCCN2CCCC2=O)n1 298213804 YDVRWKRRTCADTQ-UHFFFAOYSA-N 248.330 1.518 0 50 BDAA CCc1ccc(OCC(=O)N2CCOCC2)cc1 316735 JWNHHUDPGPWYNN-UHFFFAOYSA-N 249.310 1.487 0 50 BDAA CCS(=O)(=O)N1CCc2ccccc2C1 474010 KGEJNOKRQODGQH-UHFFFAOYSA-N 225.313 1.394 0 50 BDAA CC(C)(F)C(=O)c1nc(C(=O)O)cs1 757121350 ALFUUWKFGQDIHF-UHFFFAOYSA-N 217.221 1.772 0 50 BDAA NC(=O)Cc1n[nH]c2ccc(Cl)cc12 86005556 VIPNABFFDOZEIL-UHFFFAOYSA-N 209.636 1.244 0 50 BDAA in-vitro N[C@@H](CNc1nc2ccccc2[nH]1)C1CC1 168234169 FPMDHIJQKVRMGV-VIFPVBQESA-N 216.288 1.712 0 50 BDAA CC(C)[C@H]1OCC[C@@H]1CNCc1cncnc1 275273755 JMNDSBXRNCEYEK-CHWSQXEVSA-N 235.331 1.627 0 50 BDAA CC(C)(C)OC(=O)NCc1ccnc(N)c1 95698494 JTKROKSMVFTCKQ-UHFFFAOYSA-N 223.276 1.689 0 50 BDAA in-vitro Cc1noc(C(=O)N[C@@H]2C[C@H](N)C23CCC3)c1C 1615555651 VXFXBQHUVLRXGY-VHSXEESVSA-N 249.314 1.291 0 50 BDAA Cc1ccc(CNC(=O)N2CC3(CC3)C2)nc1 1615588642 SAIDHKAYLQORIA-UHFFFAOYSA-N 231.299 1.695 0 50 BDAA Cc1cc(Br)cc2c1NC(=O)C2=O 1772890 NPRAKNSGKOICIE-UHFFFAOYSA-N 240.056 1.892 0 50 BDAA in-vitro COc1cc(C(=O)O)cc(Cl)c1O 156570 XBRYEHVBBMSSCG-UHFFFAOYSA-N 202.593 1.752 0 50 BDAA in-vitro C[C@]1(NCc2cccc(C(N)=O)c2)CCOC1 120217284 LURXBRWOFGXCMO-ZDUSSCGKSA-N 234.299 1.054 0 50 BDAA CCCN(CCN)C(=O)OC(C)(C)C 12953673 XQUOSTRRFPZQLE-UHFFFAOYSA-N 202.298 1.592 0 50 BDAA in-vitro CCNCc1cncc(Br)c1 34977648 FBGOUYWASCNWHU-UHFFFAOYSA-N 215.094 1.954 0 50 BDAA in-vitro CCC/C=C1/OC(=O)C2=C1CC[C@@H](O)[C@@H]2O 13380501 DQNGMIQSXNGHOA-XGAIZFGOSA-N 224.256 1.039 0 50 BDAA biogenic,in-vitro COc1cccc(Nc2nc(=O)c(C)n[nH]2)c1 16776979 MALARNDYYBVNSW-UHFFFAOYSA-N 232.243 1.226 0 50 BDAA NC[C@H](c1ccccc1Cl)N1CCOCC1 19261426 OJHPTRVTZGOWAO-GFCCVEGCSA-N 240.734 1.672 0 50 BDAA in-vivo C[C@@H]1C[C@@H](NC(=O)/C=C/C(=O)O)CC(C)(C)C1 4289054 VJVRSOGEUWANMN-NUNSBDKSSA-N 239.315 1.958 0 50 BDAA O=C(O)[C@H](O)c1ccc(C(F)(F)F)cc1 56574 SDGXYUQKJPFLDG-SSDOTTSWSA-N 220.146 1.823 0 50 BDAA in-vitro O=C(O)CCC(=O)Nc1ccc(F)cc1 113263 NAPJELQHRKGMDD-UHFFFAOYSA-N 211.192 1.629 0 50 BDAA in-vitro COC(=O)c1ccc(Cl)nc1C(=O)OC 1436099 KEKUTUAIDOVRDG-UHFFFAOYSA-N 229.619 1.308 0 50 BDAA in-vitro O=C(NOCC1CCC1)[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@@H]21 826627211 GEKLYDUMZULFNN-LVEVGFFFSA-N 237.299 1.258 0 50 BDAA O=C(NS(=O)(=O)C1CCC1)[C@@H]1CC[C@@H]2C[C@@H]21 1875290747 BVRYJKYFCOJNDF-QNSHHTMESA-N 243.328 1.031 0 50 BDAA CCc1ncoc1C(=O)N1C[C@@H](N)C2(CCC2)C1 1775962567 STERPFIJWXQQQN-SNVBAGLBSA-N 249.314 1.190 0 50 BDAA COc1cccc(N2N=C([C@@H](C)OC)CC2=O)n1 899351821 SJPXSNCORNPICH-MRVPVSSYSA-N 249.270 1.218 0 50 BDAA CN1C[C@H](Cc2ccnc3ccccc23)[C@@H](O)C1 1616075311 BMYJLYUZAPAUMO-WFASDCNBSA-N 242.322 1.700 0 50 BDAA O=c1oc2ccc(O)cc2c2c1NCCC2 302630 VDZXTSOINJESSP-UHFFFAOYSA-N 217.224 1.857 0 50 BDAA biogenic COCc1cccc(COC)c1C(=O)OC 392646 PUWYTIMLUHUJMM-UHFFFAOYSA-N 224.256 1.766 0 50 BDAA CCN(c1ccccc1)[C@H]1SC(=O)NC1=O 1202638 UACJGZVMQCSPJC-JTQLQIEISA-N 236.296 1.822 0 50 BDAA Cc1ccc2c(c1Br)C(=O)C(=O)N2 1807044 DKAVQCARZCYRIS-UHFFFAOYSA-N 240.056 1.892 0 50 BDAA in-vitro COC(=O)c1ccccc1NC(=O)NC1CC1 6699229 SDUPDZBLPNJCGF-UHFFFAOYSA-N 234.255 1.757 0 50 BDAA O=C1[C@H]2C[C@@H]2C(=O)N1c1cc(F)cc(F)c1 100923903 IAQDYNPTIALTIZ-IUCAKERBSA-N 223.178 1.474 0 50 BDAA CN(C)[C@@H]1CCCN(C(=O)[C@@H]2CCCO2)CC1 225448896 CVRRCKSRMNPDFG-NEPJUHHUSA-N 240.347 1.108 0 50 BDAA CC[C@H](NC)C(=O)c1ccc2c(c1)OCO2 65743265 CGKQZIULZRXRRJ-VIFPVBQESA-N 221.256 1.596 0 50 BDAA in-vitro NCCc1nncn1-c1ccccc1Cl 67817695 LOHPDWFYNVHROZ-UHFFFAOYSA-N 222.679 1.422 0 50 BDAA COc1cc(C)ccc1C(=O)COC(C)=O 143261877 YNHSBCLGSPKTDA-UHFFFAOYSA-N 222.240 1.749 0 50 BDAA CO[C@H]1C[C@@H](C(=O)Nc2ccc(C)cn2)N(C)C1 330513285 DCWSJRBPAYXLOG-QWRGUYRKSA-N 249.314 1.048 0 50 BDAA O=C(c1csnn1)N1C[C@H]2CCCC[C@@H]2C1 336415535 XVHOISPQNIFTNE-RKDXNWHRSA-N 237.328 1.800 0 50 BDAA CC[C@@H](Oc1ccccc1C)C(=O)NC 30753328 SIANIVYOFRPBGG-SNVBAGLBSA-N 207.273 1.898 0 50 BDAA CN1CCc2nc(Br)sc2C1 38327616 VJHFJWBPUCAWHS-UHFFFAOYSA-N 233.134 1.894 0 50 BDAA in-vitro O=S(=O)(C1CC1)N1C[C@H]2CCCC[C@H]2C1 175670969 YUIBCAGKCRVCJY-AOOOYVTPSA-N 229.345 1.601 0 50 BDAA Ic1cc2cn[nH]c2cn1 85224220 VTXOKWFPIHACCH-UHFFFAOYSA-N 245.023 1.563 0 50 BDAA Cc1cnc(N[C@@H]2CC[C@H](CN)C2)nc1 382455343 QGCMTXAURYWOSQ-VHSXEESVSA-N 206.293 1.324 0 50 BDAA O=C(O)c1cnc(OCC2CCC2)cn1 149427943 IWGUSDGRXCBONN-UHFFFAOYSA-N 208.217 1.354 0 50 BDAA CC[C@@]1(C)NC(=S)N(C(C)(C)C)N1 334161113 UAWKJJUDLNLLJE-VIFPVBQESA-N 201.339 1.606 0 50 BDAA COC(=O)c1cc(C=O)n(CC(C)C)n1 238857255 YLSBKZGRMZNAAR-UHFFFAOYSA-N 210.233 1.138 0 50 BDAA Cc1noc(NC(=O)N2CCC=C(F)C2)n1 296906836 SKEDVUXKUHFREX-UHFFFAOYSA-N 226.211 1.469 0 50 BDAA COC(=O)Cc1cc(F)c(F)c(OC)c1 260178947 WGDKIZGRKVCDPF-UHFFFAOYSA-N 216.183 1.689 0 50 BDAA CC[C@H](NC(=O)C1(C)COC1)c1cc(C)ccn1 534578281 VQJVWLGKCVTCPW-NSHDSACASA-N 248.326 1.994 0 50 BDAA CCOC(=O)[C@@H](N)Cc1c[nH]c2ccccc12 52968847 DABYEOZXRSTEGL-NSHDSACASA-N 232.283 1.601 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1C[C@@H](F)C[C@H]1CN 67425259 DADYKTRZKFJROI-YUMQZZPRSA-N 218.272 1.293 0 50 BDAA in-vitro CC(C)OCC(=O)Nc1cc(C(=O)O)cs1 390358924 RDPKFNKQRPLMTP-UHFFFAOYSA-N 243.284 1.810 0 50 BDAA OCc1cc(Br)cnc1F 90411423 LWJZBGIOIZYWAX-UHFFFAOYSA-N 206.014 1.476 0 50 BDAA in-vitro C[C@@H]1CN(C(=O)/C=C/c2cccc(F)c2)CCN1 188380511 FSOZLEKVLBNFQN-MVIFTORASA-N 248.301 1.659 0 50 BDAA Cn1cncc1CNCC(F)(F)C(F)F 191766083 OUVLBOOVCLAECW-UHFFFAOYSA-N 225.189 1.410 0 50 BDAA C=CC(=O)NCc1ccnc(N2CCCC2)c1 791310913 KYZQTQHFIYHPJH-UHFFFAOYSA-N 231.299 1.484 0 50 BDAA Cc1cc(C)cc(NC(=O)/C=C/C(=O)O)c1 38664 RMPBFVIFASQTTQ-ONEGZZNKSA-N 219.240 1.883 0 50 BDAA CC(C)[C@@H](O)CN1C[C@H]2CCC[C@@]2(CO)C1 1857528367 JBWZMVUWRSACOI-AGIUHOORSA-N 227.348 1.098 0 50 BDAA Nc1c(Cl)ncnc1N1CCCCC1 797128 NNOZJFDEMCXDNG-UHFFFAOYSA-N 212.684 1.703 0 50 BDAA in-vitro Cc1cc(C(=O)Nc2cnn(CCF)c2)n[nH]1 628760943 MYMNWSWYMMYGLQ-UHFFFAOYSA-N 237.238 1.136 0 50 BDAA Nc1cccc(C(=O)NCC(F)(F)F)c1 9646731 ZBBZFKFGADOTAS-UHFFFAOYSA-N 218.178 1.561 0 50 BDAA in-vitro CC[C@@H](Oc1ccc(OC)cc1)C(N)=O 14397155 QZYDNDIFWQQCRR-SNVBAGLBSA-N 209.245 1.338 0 50 BDAA O=C(N[C@H]1CCN2CCCC[C@@H]12)c1ccoc1 229385851 SUTDZVVGZFTBBD-RYUDHWBXSA-N 234.299 1.636 0 50 BDAA Cc1cccc(CN2CCN[C@@H](C)C2=O)c1 16944351 BJTCKRDDGJDCAD-NSHDSACASA-N 218.300 1.315 0 50 BDAA in-vitro C[C@H]1CC[C@H](CNC(=O)C2(C(=O)O)CC2)C1 230499933 RBVHHISCHXZXRT-IUCAKERBSA-N 225.288 1.404 0 50 BDAA O=C(O)c1cnc2nc3ccccc3n2c1O 13637880 NZZXYSALXUIPNT-UHFFFAOYSA-N 229.195 1.286 0 50 BDAA CC(C)(CO)NC(=O)OCc1ccccc1 35608672 CXMLBZXMMMIGES-UHFFFAOYSA-N 223.272 1.684 0 50 BDAA in-vitro C=CC(=O)NCC(=O)c1ccccc1F 1875368679 KEEAGCJZMQPPIA-UHFFFAOYSA-N 207.204 1.311 0 50 BDAA Cc1cnc([C@@H](C)N2C[C@@H]3CN(C)C[C@]3(C)C2)o1 933735258 HCLRLKCPYFSDRN-MBNYWOFBSA-N 249.358 1.928 0 50 BDAA Cn1ccnc1NC(=O)c1nc(Cl)cs1 851710058 DURJZIGDYRYOHF-UHFFFAOYSA-N 242.691 1.782 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@H](CN)OCC12CC2 1857779208 GDHRJRMEISYLRD-SECBINFHSA-N 242.319 1.114 0 50 BDAA O=C(N1CC(Oc2ccccc2)C1)C12CC1C2 1875361757 AEFAIQSXIYSQMX-UHFFFAOYSA-N 229.279 1.686 0 50 BDAA C[C@@H]1OCCN(C(=O)[C@H](N)c2ccccc2)[C@@H]1C 157530934 UUAVANWXXWCDMM-NTZNESFSSA-N 248.326 1.322 0 50 BDAA COc1ccnc(CNc2nc(N)ncc2C)c1 92046795 QMCSIMFYLNUXJS-UHFFFAOYSA-N 245.286 1.383 0 50 BDAA CCCOC[C@@H]1CCN(C(=O)c2cn[nH]c2)C1 584891200 XGRJIKOOSJLMJE-SNVBAGLBSA-N 237.303 1.298 0 50 BDAA O=C(c1ncccc1O)N1CCOC[C@H]1C1CC1 133613769 IGDADHLDFGQCGW-JTQLQIEISA-N 248.282 1.038 0 50 BDAA O=C1[C@@H]2CCCN2C(=S)N1Cc1ccccc1 270573 DDNJNTTVWZXKIT-NSHDSACASA-N 246.335 1.778 0 50 BDAA COC(=O)N1CCN(c2ccccc2)CC1 1456876 SNLQZINKYBBRCK-UHFFFAOYSA-N 220.272 1.575 0 50 BDAA CCOC(=O)CC[C@@H](C(C)=O)C(=O)OCC 2003954 NNOGMCQLKMLNPL-VIFPVBQESA-N 230.260 1.098 0 50 BDAA Cn1cnc2nc(-c3cncc(F)c3)ncc21 2356136567 ZPJMYIMMSZUOQY-UHFFFAOYSA-N 229.218 1.564 0 50 BDAA O=C(CSCCO)Nc1ccc(F)cc1 2827946 RROVYXOURDIFMQ-UHFFFAOYSA-N 229.276 1.490 0 50 BDAA O=C(O)[C@@H]1C[C@@H](Cc2ccsc2)CN1 4241538 NNVHLHOKPAPADH-BDAKNGLRSA-N 211.286 1.353 0 50 BDAA Cc1ncccc1C(=O)N[C@H](C)c1cnn(C)c1 20866530 WCJGEPMZTBIGPN-SECBINFHSA-N 244.298 1.615 0 50 BDAA CCC[C@H](NC(=O)C1CNC1)c1ccccc1 67559973 MWVNIELGJUGMIG-ZDUSSCGKSA-N 232.327 1.863 0 50 BDAA COc1cc(OC)c(NC(=O)[C@@H](C)N)cc1F 119030081 VCRWWGAHLNIOSE-ZCFIWIBFSA-N 242.250 1.129 0 50 BDAA C[C@H]1CN(Cc2ccc(CN)cc2)C[C@@H](C)O1 20283792 PJSHESVXOXQVEU-TXEJJXNPSA-N 234.343 1.755 0 50 BDAA CCc1cnc(C)nc1N[C@H]1CC(=O)N(CC)C1 65372329 SZMCLAMPVNGLMH-NSHDSACASA-N 248.330 1.380 0 50 BDAA c1cc([C@H]2CCCN(Cc3csnn3)C2)[nH]n1 121269411 UOGIECUSRIUKSI-VIFPVBQESA-N 249.343 1.641 0 50 BDAA COc1ccc(CNC[C@H](C)O)cc1OC 268963 QWSXDJLRBJHSGL-VIFPVBQESA-N 225.288 1.174 0 50 BDAA CC(C)(C)OC(=O)NCC1(C(=O)O)CC1 2540499 UGPTVCJIZPFGLU-UHFFFAOYSA-N 215.249 1.376 0 50 BDAA biogenic,in-vitro O=C1Nc2ccccc2[C@]12CCCNC2 33994112 SVSIGYKHPRVZCP-GFCCVEGCSA-N 202.257 1.260 0 50 BDAA OC1(c2nc(-c3ccncc3)no2)CCCC1 125574832 XONLUFJCGYFAEU-UHFFFAOYSA-N 231.255 1.893 0 50 BDAA CC[C@@H](C(=O)O)C(=O)N(C)Cc1ccccc1 258828619 VTCMESJBOUQYSG-LLVKDONJSA-N 235.283 1.756 0 50 BDAA COC(=O)C[C@H](C(=O)OC)c1ccccc1 32167960 CGVIBFZHFCVINR-JTQLQIEISA-N 222.240 1.506 0 50 BDAA CN1CCC[C@H]1CCN[C@@H]1CCSC1 23279925 DRHJDVZKNVDIRZ-MNOVXSKESA-N 214.378 1.566 0 50 BDAA CNCC1CCN(Cc2cccnc2C)CC1 261551900 MNFWUBWYJDCJPG-UHFFFAOYSA-N 233.359 1.821 0 50 BDAA Cc1cc(N2CCC(CF)CC2)ncn1 336266084 KIGROHXWLHUFNM-UHFFFAOYSA-N 209.268 1.971 0 50 BDAA CCN(C(=O)[C@@H]1CC1(F)F)[C@H]1CCOC1 336300835 NWJSVQQIFZBJFZ-YUMQZZPRSA-N 219.231 1.279 0 50 BDAA Nc1ccc(NC(=O)[C@H]2CCC[C@@H](N)C2)cn1 262536194 BASIZRPMWXHPNI-DTWKUNHWSA-N 234.303 1.120 0 50 BDAA CC(=O)O[C@@]12O[C@H]3[C@@H]4[C@H]5C[C@@H]([C@@H]6[C@@H]5[C@@H]3[C@@H]61)[C@H]42 241653305 PUABQNYIHUDNFT-JUBJDXIDSA-N 218.252 1.032 0 50 BDAA N[C@@H]1C[C@@H](NCCn2ccnc2)c2ccccc21 132045632 RXJQXGXXNHKQFH-ZIAGYGMSSA-N 242.326 1.618 0 50 BDAA COC(=O)N[C@@]12C=C[C@H](O)C=C1CCC2 45069430 PSKYZYSTCDEBIV-ONGXEEELSA-N 209.245 1.122 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@H](O)CC2(CC2)C1 616567972 PHJLWPDQWLYYHN-VIFPVBQESA-N 227.304 1.768 0 50 BDAA CC(C)Cc1noc(COc2cnn(C)c2)n1 179115008 YYZNNLPVOGJXEM-UHFFFAOYSA-N 236.275 1.581 0 50 BDAA Cc1c(Br)cn(C)c(=O)c1[N+](=O)[O-] 146430824 GLDCXELPUQJUIQ-UHFFFAOYSA-N 247.048 1.364 0 50 BDAA COC(=O)c1ccc(Cl)n2nccc12 238389842 DGLCBUYPPMCASS-UHFFFAOYSA-N 210.620 1.774 0 50 BDAA CC(C)Cn1nccc1[C@@H]1C[C@H]1C(=O)O 242592342 OQGPGARFOAFOPW-RKDXNWHRSA-N 208.261 1.727 0 50 BDAA C[C@H](CC(=O)N1CC[C@@H](N)C1)c1ccncc1 299739216 LVUUIDJLQMZZJW-ZYHUDNBSSA-N 233.315 1.135 0 50 BDAA CCC(CC)(CO)NCc1cnc(C)o1 628215825 UXIHLUFAIWGGPW-UHFFFAOYSA-N 212.293 1.624 0 50 BDAA CC(C)N1CC[C@](O)(c2ccccc2)N1C=O 670419460 WUKHOOLTGGSBMX-ZDUSSCGKSA-N 234.299 1.319 0 50 BDAA COC(=O)c1ncccc1C(F)(F)F 47202478 YRTIWUCFNRNKMA-UHFFFAOYSA-N 205.135 1.887 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CCC[C@]2(CCN2)C1 72194288 VOOWCGDOUHRBEJ-LBPRGKRZSA-N 226.320 1.749 0 50 BDAA in-vitro CCN(CCO)C(=O)[C@H]1CCCO[C@H]1C(C)C 408474691 KCRHJAMIFCZXBI-RYUDHWBXSA-N 243.347 1.278 0 50 BDAA CC[C@H]1C(=O)N(c2ccc(F)cn2)C(=O)N1C 408517043 WHECYEHBJCTPNJ-QMMMGPOBSA-N 237.234 1.398 0 50 BDAA CC(C)(C)OC(=O)N1CCC2(CC2)[C@H](O)C1 84309257 MQOLTEHTFKRZNV-SECBINFHSA-N 227.304 1.768 0 50 BDAA in-vitro COc1cc(Cl)cc([N+](=O)[O-])c1N 167149701 MQNYHIKKJRBLTG-UHFFFAOYSA-N 202.597 1.839 0 50 BDAA in-vitro C[C@@H]1CC[C@H](CSc2nnc(N)s2)O1 170607698 JTDRLCVAQCSGGH-PHDIDXHHSA-N 231.346 1.780 0 50 BDAA C[C@@H]1NC(=O)N(Cc2cccc(O)c2)C(=O)[C@H]1C 1615549230 QDSIJWXQMJEAAG-IUCAKERBSA-N 248.282 1.469 0 50 BDAA CCC1(CNC(=O)C2(CO)CCC2)CCC1 1615551551 SNDIENJKBWSPSP-UHFFFAOYSA-N 225.332 1.846 0 50 BDAA CC(=O)Nc1ccc(OCC(=O)O)cc1 93096 LYJCGBYEVXKOST-UHFFFAOYSA-N 209.201 1.108 0 50 BDAA in-vitro O=C(OCc1ccccc1)N1CC[C@@H](O)C1 16697505 MBLJFGOKYTZKMH-LLVKDONJSA-N 221.256 1.390 0 50 BDAA in-vitro CCOCC(=O)Nc1cnc(C)nc1C1CC1 252498749 RKHRFSFAFOPIPS-UHFFFAOYSA-N 235.287 1.637 0 50 BDAA CCOC(=O)C1(CC(F)F)CCNCC1 261317761 DWEITKQMVGLAOW-UHFFFAOYSA-N 221.247 1.575 0 50 BDAA CC(=O)N1CCC(C(=O)Nc2ccncc2)CC1 12379391 PSTZVBXEGGTAIE-UHFFFAOYSA-N 247.298 1.279 0 50 BDAA NC(=O)c1cc(C(=O)c2ccccc2)ccn1 15782045 CWXUWCQBBSXQBB-UHFFFAOYSA-N 226.235 1.412 0 50 BDAA CC1(C)C(=O)NCCN1C(=O)c1cccs1 12234682 DUHZTLWBGIQZRH-UHFFFAOYSA-N 238.312 1.099 0 50 BDAA C[C@H]1[C@H](C)CCC[C@H]1NC(=O)Cn1cccn1 249240376 PHTWJHJVPCVLEL-GRYCIOLGSA-N 235.331 1.824 0 50 BDAA COC(=O)c1ccc(NCC2CCNCC2)nc1 32511593 RJQJWFZYEMOYBB-UHFFFAOYSA-N 249.314 1.280 0 50 BDAA CC(C)c1cc(N[C@H]2CC[S@@](=O)C2)ncn1 309461529 OZRJLBOZCGWCJH-XXFAHNHDSA-N 239.344 1.533 0 50 BDAA CC(=O)Oc1ccc(/C=C/C(=O)O)cc1 1672402 BYHBHNKBISXCEP-QPJJXVBHSA-N 206.197 1.710 0 50 BDAA in-vitro COC[C@H]1C[C@H](NC(=O)C[C@H]2CC[C@@H]2OC)C1 2325804620 AEAQTMNRIYTEGF-KKOKHZNYSA-N 241.331 1.343 0 50 BDAA C[C@H]1N[C@@H](C(=O)O)Cc2c1[nH]c1ccccc21 37833 ZUPHXNBLQCSEIA-RDDDGLTNSA-N 230.267 1.828 0 50 BDAA endogenous,in-man COc1ccc(OC)c([C@@H](O)c2nccn2C)c1 127980 YGIXMOFVMAZNEC-GFCCVEGCSA-N 248.282 1.519 0 50 BDAA CCOC(=O)c1oc(C(=O)OCC)c(O)c1O 132981 JGCMPUKYPRCPRE-UHFFFAOYSA-N 244.199 1.044 0 50 BDAA CCC(=O)c1ccc(OCC(=O)O)c(OC)c1 313183 ZJIMGRREQHESFU-UHFFFAOYSA-N 238.239 1.751 0 50 BDAA CCCN1CCN(C(=O)OCC)CC1 394416 XAOKKTRGZIWQNP-UHFFFAOYSA-N 200.282 1.171 0 50 BDAA O=S(=O)(O)CCCNc1ccccc1 2170604 NYLUYMWPXIIXDX-UHFFFAOYSA-N 215.274 1.376 0 50 BDAA CNS(=O)(=O)c1c(Cl)ccnc1Cl 307300075 RXMKOMAHASDKLB-UHFFFAOYSA-N 241.099 1.297 0 50 BDAA COC(=O)[C@@H]1C(=O)CC(=O)C[C@@H]1c1ccccc1 100096778 AUZLBHFNOOBPJL-YPMHNXCESA-N 246.262 1.491 0 50 BDAA O=C1[C@@H]2[C@@H](C(=O)N1c1ccccn1)[C@H]1C=C[C@H]2C1 100301282 VOMLWUQRCXRNBP-QSFUFRPTSA-N 240.262 1.393 0 50 BDAA C[C@]1(C2CC2)NC(=O)c2ccccc2N1 66128988 MCQDTTFROYFRKE-GFCCVEGCSA-N 202.257 1.968 0 50 BDAA COC(=O)[C@H]1CC[C@@H](CBr)C1 116795806 RJCDRLMUQNCVTP-RQJHMYQMSA-N 221.094 1.971 0 50 BDAA CCc1noc(C)c1C(=O)N[C@@H](C)c1cn[nH]c1 229963221 HGUKVXUPWBFQRG-ZETCQYMHSA-N 248.286 1.760 0 50 BDAA CCN1C(=O)[C@@H]2C[C@@H]3CCCC[C@H]3N2C1=O 252405822 FKVOTBLGGZMJHI-AEJSXWLSSA-N 222.288 1.602 0 50 BDAA Cc1nnsc1S[C@@H](C)C(=O)O 1385570 JFZLTSZKHXCPCB-BYPYZUCNSA-N 204.276 1.412 0 50 BDAA CNCCc1noc(-c2ccccc2)n1 34928786 VZAGNHFAPGTOPM-UHFFFAOYSA-N 203.245 1.499 0 50 BDAA NCCc1csc(-c2ncccn2)n1 33414622 IERYSWQCSLJGOD-UHFFFAOYSA-N 206.274 1.101 0 50 BDAA in-vitro C[C@@H](NC(=O)c1cc[nH]n1)C(C)(F)F 334681815 BETZAOYUVIZGBD-RXMQYKEDSA-N 203.192 1.183 0 50 BDAA Cc1cnccc1N1CCCO[C@@H](CF)C1 334722108 BDFRWCLSRPGYBR-NSHDSACASA-N 224.279 1.955 0 50 BDAA O=C(NC[C@@H]1CCCC1=O)c1cc(F)c[nH]1 335078842 MZGQWYYDJLURRD-ZETCQYMHSA-N 224.235 1.253 0 50 BDAA c1ccc2[nH]c(CCCN[C@@H]3CCOC3)nc2c1 88693795 OISGABZDXHPYKA-LLVKDONJSA-N 245.326 1.874 0 50 BDAA Cc1ccc(CN2CC[C@@H](N)C2=O)cc1F 199704152 AVLJPUXPJYTVTD-LLVKDONJSA-N 222.263 1.194 0 50 BDAA COCCNc1ccc(C(=O)OC)cc1N 41046099 GDSHZNJZNAZKPM-UHFFFAOYSA-N 224.260 1.114 0 50 BDAA COC(=O)c1cc(N)c(Cl)cc1OC 95630346 YHMHNHCBTZTSJY-UHFFFAOYSA-N 215.636 1.717 0 50 BDAA CCOC(=O)Cn1cc(CC)sc1=N 334160136 XHWSAXYFNNJKFK-UHFFFAOYSA-N 214.290 1.155 0 50 BDAA COC[C@H]1CCN1C(=O)c1ccc(F)cc1 294255910 HJDATUNJMMZFOL-LLVKDONJSA-N 223.247 1.687 0 50 BDAA Nc1cccc(CNc2ccc3nncn3n2)c1 253407442 JWNGNJKQRCZWBB-UHFFFAOYSA-N 240.270 1.319 0 50 BDAA CNc1ccnc(-c2cccc(C(=O)O)c2)n1 534670839 KFGBLGGDDSDXGE-UHFFFAOYSA-N 229.239 1.884 0 50 BDAA C[C@@H]1[C@@H](CO)CN1C(=O)OC(C)(C)C 710676185 GCKYULDQJWNXBA-HTQZYQBOSA-N 201.266 1.234 0 50 BDAA Fc1cnc(Nc2ncc(C3CC3)[nH]2)nc1 585135015 UJPBLVJEHNUFHR-UHFFFAOYSA-N 219.223 1.960 0 50 BDAA CN(CCn1ccnc1)c1ncnc2[nH]ccc12 670460930 BHINZOZZSMLCMN-UHFFFAOYSA-N 242.286 1.291 0 50 BDAA C=CC(=O)N[C@@H](C1CCOCC1)C1CC1 1356521820 YRKUCYJRJFTUJV-GFCCVEGCSA-N 209.289 1.494 0 50 BDAA N[C@@H](CC1CC1)[C@]1(O)CCCSC1 958528846 WOPFLJWDUSPCRF-UWVGGRQHSA-N 201.335 1.372 0 50 BDAA CN(Cc1ncon1)C(=O)[C@H]1CC1(C)C 952978644 SLBLQWPZBHQOAE-SSDOTTSWSA-N 209.249 1.074 0 50 BDAA CC(C)(C)OC(=O)NCC[C@H]1CCCN1 72194415 UNANQGCDACTJPA-SECBINFHSA-N 214.309 1.653 0 50 BDAA in-vitro O=C(N[C@H]1CC12CC2)c1cccc(O)c1F 1570546798 DPIQAQDYQRDXET-VIFPVBQESA-N 221.231 1.814 0 50 BDAA O=S(=O)(N[C@@H]1C[C@H]2CC[C@H]1C2)c1ccco1 275521029 VNBJOXVGZNCSOV-LPEHRKFASA-N 241.312 1.747 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@H](CO)[C@@H](F)C1 95616714 UIACYDBUYRFVMD-BDAKNGLRSA-N 233.283 1.574 0 50 BDAA in-vitro CCN1CC(=O)N(OCc2ccccc2)C1=O 170614069 YPZJHMCQWUSUKY-UHFFFAOYSA-N 234.255 1.402 0 50 BDAA C=CC(=O)N1CCC2(C1)Oc1ccccc1O2 585122717 VZNVABRPAHVUPL-UHFFFAOYSA-N 231.251 1.572 0 50 BDAA Cn1cnc(C(=O)N2C[C@@H]3CCC[C@H]32)c1 334434384 NTQDODUKZPQFKQ-WCBMZHEXSA-N 205.261 1.045 0 50 BDAA CC(=O)N[C@@H](C(=O)O)c1ccc(F)cc1 16696802 HZTADRWBVNKKSJ-SECBINFHSA-N 211.192 1.088 0 50 BDAA in-vitro COC(=O)/C=C/I 5996750 SUQXOFVGKSUSSM-NSCUHMNNSA-N 211.986 1.108 0 50 BDAA CCc1nc(CN2CCN3CCCC[C@@H]3C2)n[nH]1 159193295 HNXIUQRWWILHTO-LLVKDONJSA-N 249.362 1.037 0 50 BDAA C[C@@H](CNC(=N)N)Oc1ccccc1Cl 266112869 KRVBZTKLSUSVEJ-ZETCQYMHSA-N 227.695 1.590 0 50 BDAA c1ccc(CN2CC[C@]3(CCNC3)C2)cc1 2527316 ZLFPWTIKFBLPGM-AWEZNQCLSA-N 216.328 1.872 0 50 BDAA in-vitro CCCCC[C@H](C)CNC(=S)NN 3259278 LKQXRRITGZJATR-QMMMGPOBSA-N 203.355 1.541 0 50 BDAA in-vitro COc1ccc(-c2ccc(C(=O)O)c(=O)[nH]2)cc1 4002540 FQXDUENLSLFAOZ-UHFFFAOYSA-N 245.234 1.749 0 50 BDAA biogenic,in-vitro COC(=O)c1ccc(Br)cc1N 14989366 MMSODGJNFCCKAZ-UHFFFAOYSA-N 230.061 1.818 0 50 BDAA in-vitro COc1ccc2c(c1)[nH]c(=O)n2C1CCNCC1 34156081 KISIQCPGQYQTGS-UHFFFAOYSA-N 247.298 1.263 0 50 BDAA in-vitro C=CC(=O)NC[C@@H]1CCc2nnc(C(C)C)n2C1 1875365984 IHIFLNMQOQLCLQ-JTQLQIEISA-N 248.330 1.266 0 50 BDAA C=CC(=O)N[C@@H](C)c1cc(OC)ns1 1875367324 XNGVFOLPKPXRQQ-LURJTMIESA-N 212.274 1.515 0 50 BDAA C=CC(=O)Nc1ccccc1-c1nnnn1C 1776003351 KPBJGQPQWTXUHB-UHFFFAOYSA-N 229.243 1.002 0 50 BDAA Cc1cnnc(-c2cncc(O)c2)c1C 2100473626 PCSUKAXCWOXNIQ-UHFFFAOYSA-N 201.229 1.861 0 50 BDAA CCCc1ccc(C(=O)N(C)c2cn[nH]c2)[nH]1 2325773397 SNOGBUKLAWUKTJ-UHFFFAOYSA-N 232.287 1.967 0 50 BDAA COc1cccc2c(=O)n(C[C@@H](C)F)cnc12 2325791966 MMYZORQULIBZQG-MRVPVSSYSA-N 236.246 1.763 0 50 BDAA O=C1NC(=O)c2cc(O)cc3cccc1c23 24218 BJDNLARFUVNOND-UHFFFAOYSA-N 213.192 1.429 0 50 BDAA CC(C)O[P@@](C)(=O)CN1CCCC1=O 266010 ZARSUUNTMZVYCM-CQSZACIVSA-N 219.221 1.899 0 50 BDAA c1ccc(N2CNN(c3ccccc3)CN2)cc1 4387784 MVMXKZWCEPJOPL-UHFFFAOYSA-N 240.310 1.937 0 50 BDAA CC(C)=C1[C@H]2C=C[C@H]1[C@H](C(=O)O)[C@H]2C(=O)O 100987616 IKLSQBFKMHKBBC-XFFJFQIUSA-N 222.240 1.540 0 50 BDAA CONC(=O)c1ccc(Br)cc1 25822527 CXDMEWKODALVDB-UHFFFAOYSA-N 230.061 1.740 0 50 BDAA CCn1nc(C(=O)O)c(Cl)c1Cl 4343097 NSJQEQVLBUHDJE-UHFFFAOYSA-N 209.032 1.908 0 50 BDAA CCS(=O)(=O)N[C@@H]1CCC[C@H](C)[C@H]1C 250230376 DOWKCHLVJKJWBO-IVZWLZJFSA-N 219.350 1.750 0 50 BDAA CON(C)C(=O)c1ccc(N)cc1Cl 36825458 NDQZHPXNSWLJDH-UHFFFAOYSA-N 214.652 1.556 0 50 BDAA O=S(=O)(O)c1ccc2cc(O)ccc2c1 1687253 VVPHSMHEYVOVLH-UHFFFAOYSA-N 224.237 1.792 0 50 BDAA biogenic,in-vitro COC(=O)C[C@@H]1CCCN1C(=O)OC(C)(C)C 39646256 LZYBAKVGAMQFLJ-VIFPVBQESA-N 243.303 1.949 0 50 BDAA in-vitro Cc1nn(C)c(C)c1OCc1nnc(C2CC2)o1 123239567 AIHQWIIYMOBIBG-UHFFFAOYSA-N 248.286 1.876 0 50 BDAA O=C(O)c1cccc2c1C(=O)N(C1CC1)C2 33313471 CCDQHNCFESKQJK-UHFFFAOYSA-N 217.224 1.503 0 50 BDAA CN(C)C(=O)c1ccc(-c2nnc(S)o2)cc1 125991592 ACAQFACARJUOHY-UHFFFAOYSA-N 249.295 1.727 0 50 BDAA CCCN1C[C@H](C(=O)Nc2ccncc2)CC1=O 39404065 MEMSRLMJJZNLKN-SNVBAGLBSA-N 247.298 1.279 0 50 BDAA Cc1ccc(C(=O)NC[C@@](C)(O)C2CC2)o1 331630009 HUWNFSWNPOEPFJ-GFCCVEGCSA-N 223.272 1.479 0 50 BDAA CC[C@@H](C)Oc1c(O[C@H](C)CC)c(=O)c1=O 43763034 XGNTYPRYQOSCIC-HTQZYQBOSA-N 226.272 1.637 0 50 BDAA CSC[C@H]1CC2(CCNCC2)CO1 44076373 CQESTZGPIRSWTO-SECBINFHSA-N 201.335 1.508 0 50 BDAA C[C@@H](NC(=O)CCC(=O)O)C1=CCCCC1 426583921 DQQQTCFGLKVWPN-SECBINFHSA-N 225.288 1.856 0 50 BDAA CC(C)c1ccc(C(=O)Nc2nncn2C)nc1 290831489 XBGSUQITJAIHPE-UHFFFAOYSA-N 245.286 1.586 0 50 BDAA O=C(O)Cc1nc(-c2ccc(Cl)cc2)n[nH]1 40162977 BEGCNOZUQFIXOD-UHFFFAOYSA-N 237.646 1.752 0 50 BDAA C[C@@H](N)C(=O)Nc1cnc2c(c1)CCCC2 335061867 VXOLKYCDSNVYBI-MRVPVSSYSA-N 219.288 1.246 0 50 BDAA O=C(OCc1ccccc1)N1CC[C@]2(CCN2)C1 91302504 OOQXVAQAZSHCCR-CQSZACIVSA-N 246.310 1.761 0 50 BDAA CCN(CC)C(=O)NCN1C[C@H](C)O[C@H](C)C1 96026529 JWZDHOVGNVNEGW-PHIMTYICSA-N 243.351 1.105 0 50 BDAA COC(=O)c1cc(F)c(C(=O)O)cc1F 259948638 ADEFLIGNYCPJGG-UHFFFAOYSA-N 216.139 1.450 0 50 BDAA CC(C)C(=O)NC(=N)NC(=O)c1ccccc1 675073107 QYVYMSOZKQNVJQ-UHFFFAOYSA-N 233.271 1.123 0 50 BDAA CC1(CO)CN(C(=O)OC(C)(C)C)C1 85223940 BICRNSAVYHWHIC-UHFFFAOYSA-N 201.266 1.236 0 50 BDAA in-vitro COC[C@@H](O)CNc1nc(CC(C)C)ns1 170598675 JETGRGCZENLVDS-QMMMGPOBSA-N 245.348 1.156 0 50 BDAA C[C@H]1OCCC[C@H]1C(=O)Nc1cccnc1 190309945 BUWNARSIUFELBQ-MWLCHTKSSA-N 220.272 1.835 0 50 BDAA Cc1occc1S(=O)(=O)Cc1ccon1 191074705 YKVYNQZXCJQHCR-UHFFFAOYSA-N 227.241 1.550 0 50 BDAA CCN1CCCN(CCC[C@H](C)O)CC1 225353728 FCFWWGPHKKCXDP-LBPRGKRZSA-N 214.353 1.175 0 50 BDAA CSc1ncc(Cl)c(C(=O)O)n1 133171 SEPCYCDQJZTPHO-UHFFFAOYSA-N 204.638 1.550 0 50 BDAA in-vitro NC(=S)c1cc2ccccc2oc1=O 261817 NNHJYDSWYAVKNK-UHFFFAOYSA-N 205.238 1.427 0 50 BDAA biogenic,in-vitro OCCN(Cc1ncc[nH]1)C[C@@H]1CC=CCC1 1704302750 CNGVHGKFIKWKOY-GFCCVEGCSA-N 235.331 1.560 0 50 BDAA Nc1cc(Br)cc(F)c1O 2243121 BXNQDUMAPNIZAG-UHFFFAOYSA-N 206.014 1.876 0 50 BDAA in-vitro CC(C)(Cc1ccccc1)C(=O)N1CC(O)C1 334397435 CZAWQIQMRMYPEK-UHFFFAOYSA-N 233.311 1.458 0 50 BDAA O=C(O)CN1CCO[C@H](c2ccccc2F)C1 238161123 GAJCQLSXDZDDKG-NSHDSACASA-N 239.246 1.284 0 50 BDAA Fc1ccc(OCCN2CCOCC2)cc1 19639663 RGBGPXKWGZSDJL-UHFFFAOYSA-N 225.263 1.537 0 50 BDAA COC(=O)/C=C/c1cnc(OC)c(OC)c1 35270555 OTNZBEPTBKZVIJ-SNAWJCMRSA-N 223.228 1.285 0 50 BDAA in-vitro CC[C@@H]1COCc2nnc(-c3cc(C)nn3C)n21 1772808879 DHFZJKRORJSREB-SECBINFHSA-N 247.302 1.468 0 50 BDAA CCc1ccc(S(=O)(=O)NCCOC)cc1 5658332 KQAKCVOXOJBQOY-UHFFFAOYSA-N 243.328 1.174 0 50 BDAA Cc1nc(O)ccc1I 12359402 UFZSHCNPDKACCS-UHFFFAOYSA-N 235.024 1.700 0 50 BDAA O=C(OCc1ccccc1)N1CC[C@H](O)C1 16697507 MBLJFGOKYTZKMH-NSHDSACASA-N 221.256 1.390 0 50 BDAA in-vitro C=CC(=O)N[C@@H]1CCO[C@@H](c2cccnc2)C1 820437575 YTXLJZQDZTXTMS-VXGBXAGGSA-N 232.283 1.604 0 50 BDAA CN1CCN(CCCc2ccccc2)CC1 19634185 VDMPTTZAUYEXDG-UHFFFAOYSA-N 218.344 1.867 0 50 BDAA COCn1nccc1CN[C@@]12CCC[C@@H]1C2 1775992681 UCYWZDTZCWTKNP-ZYHUDNBSSA-N 221.304 1.519 0 50 BDAA COc1ccc(N2N=C([C@H](C)OC)CC2=O)nc1 899351665 QKTHMWOJIBPVAG-QMMMGPOBSA-N 249.270 1.218 0 50 BDAA Nc1nccc(N2C[C@H]3C4CCC(CC4)[C@H]3C2)n1 72172613 AWPZVDXEWQQCFC-CAODYFQJSA-N 244.342 1.931 0 50 BDAA O=C1CCC[C@H]2[C@@H]3CCCN4CCC[C@H](CN12)[C@H]34 489007 ZSBXGIUJOOQZMP-UKTARXLSSA-N 248.370 1.872 0 50 BDAA biogenic COc1ccc([C@H]2SCC(=O)N2C)cc1 193198 PURQVLJNJNMXCK-LLVKDONJSA-N 223.297 1.899 0 50 BDAA CCOC(=O)C1CCN(c2cnccn2)CC1 244880 QYHCUDIPSWPYON-UHFFFAOYSA-N 235.287 1.256 0 50 BDAA Cc1cccc(C(=O)N[C@H]2CCSC2=O)c1 247524 XKMAZNFYSJPEKD-JTQLQIEISA-N 235.308 1.757 0 50 BDAA O=[N+]([O-])Nc1ccc(C(F)(F)F)cn1 1231988 QCYBACRRCCSGCS-UHFFFAOYSA-N 207.111 1.704 0 50 BDAA O=S(=O)(O)c1ccc2ncccc2c1 1766321 PLUQFBYKHVFHMZ-UHFFFAOYSA-N 209.226 1.482 0 50 BDAA Fc1ccccc1CNCC1CCNCC1 10434729 VTSVNMJHGIOTEX-UHFFFAOYSA-N 222.307 1.915 0 50 BDAA NCCc1cc(=O)[nH]c(-c2ccc(Cl)cc2)n1 23128853 XECHKYUSWSXSPC-UHFFFAOYSA-N 249.701 1.592 0 50 BDAA CC(C)(C)C1=NN(C=O)[C@@](O)(C(F)(F)F)C1 32582 HEEFNVYWKGMWGW-QMMMGPOBSA-N 238.209 1.502 0 50 BDAA CC[C@@H](C)[C@H]1NC(=O)c2ccccc2NC1=O 36575615 VKZICKDDJSFAAG-LDYMZIIASA-N 232.283 1.783 0 50 BDAA O=S(=O)(C1=CCOC1)c1ccccc1 39244877 XEKDTIOTHZWKGM-UHFFFAOYSA-N 210.254 1.374 0 50 BDAA Cc1cc(O)nc(C(=O)N2CCC[C@H](C)C2)c1 336134208 XGSGUSHVPBQGID-VIFPVBQESA-N 234.299 1.968 0 50 BDAA COC1(CNC(=O)C2CC(=O)C2)CCCC1 333093057 ORIZKKNSCAZBCW-UHFFFAOYSA-N 225.288 1.041 0 50 BDAA C=CC(=O)N(C)c1ccc(C(=O)O)cc1 128729748 LBULAAWHGJBCJG-UHFFFAOYSA-N 205.213 1.534 0 50 BDAA CCOc1cncc(NC[C@@H](C)C[C@H](C)O)n1 242183855 XCMJGPSWNJXBEE-UWVGGRQHSA-N 239.319 1.694 0 50 BDAA Cc1nnc(CN2CC(C)(C)[C@@](C)(O)C2)s1 91595896 KDYYHMWWGSMHLY-NSHDSACASA-N 241.360 1.439 0 50 BDAA Cc1nc(NCc2cnn(CC(C)C)c2)n(C)n1 162486763 USDARTXJLPSWIH-UHFFFAOYSA-N 248.334 1.588 0 50 BDAA CCC(=O)NCCCCNC(C)(C)C 96027351 BZOASADPDDCQRB-UHFFFAOYSA-N 200.326 1.681 0 50 BDAA C[C@@H]1CCCC[C@@H]1NC(=O)[C@H]1COCCO1 248770095 PSNOWUPTWRIQSD-OUAUKWLOSA-N 227.304 1.097 0 50 BDAA Cc1nc2ccc(O)cc2cc1C(=O)O 257821582 DMFRAHCBYVFZAH-UHFFFAOYSA-N 203.197 1.947 0 50 BDAA C[C@@H]1C[C@H](NC(=O)OC(C)(C)C)CCN1 73657429 NURXHODEVCLVNT-RKDXNWHRSA-N 214.309 1.652 0 50 BDAA in-vitro CCOC(=O)[C@H]1Oc2ccccc2C1=O 100011524 XWUJHOIEDXGRML-JTQLQIEISA-N 206.197 1.193 0 50 BDAA in-vitro CCc1cc(C(=O)NCc2cccnc2)n(C)n1 635066418 VPUXKUAONWXFKN-UHFFFAOYSA-N 244.298 1.308 0 50 BDAA CSc1cccc(CN(C)CC(=O)O)c1 67770808 UUQRFRFTTBBGDU-UHFFFAOYSA-N 225.313 1.925 0 50 BDAA Cc1nn[nH]c1NC(=O)C[C@H]1C[C@H]2CC[C@H]1C2 585128325 YOSVWBUDEJETNO-LPEHRKFASA-N 234.303 1.878 0 50 BDAA CCn1nc(C)nc1-c1cc(C2CC2)n(C)n1 1857672240 DMWWHXCYPBSPOV-UHFFFAOYSA-N 231.303 1.884 0 50 BDAA C[C@@H]1CCN(C(=O)C[C@H](O)C2CC2)CCS1 1616179230 LYJNXUAKQWQXTP-KOLCDFICSA-N 243.372 1.501 0 50 BDAA COc1cc(OC)c(C(C)=O)c(OC)c1 282094 KPZWHZSIXZXDMW-UHFFFAOYSA-N 210.229 1.915 0 50 BDAA biogenic,in-vitro CCC(CC)C(=O)N(CCO)Cc1ncc[nH]1 1704315249 YRJRJMHMJMMEOJ-UHFFFAOYSA-N 239.319 1.167 0 50 BDAA COc1cnc(Br)cc1N 238390499 ZMXFLZUNHINXLA-UHFFFAOYSA-N 203.039 1.435 0 50 BDAA in-vitro CCC1(CC)CN(c2ncnc3n[nH]cc23)C1 338733577 GZGISSVGQYYDEA-UHFFFAOYSA-N 231.303 1.979 0 50 BDAA CN(C)c1ccc(Br)cn1 19721231 XIMCGXXYEMOWQP-UHFFFAOYSA-N 201.067 1.910 0 50 BDAA in-vitro C[C@H]1C[C@H](O)CN1C(=O)OC(C)(C)C 34227161 BXZADLGAYWRZCR-YUMQZZPRSA-N 201.266 1.377 0 50 BDAA in-vitro Cc1nccn1CCCN1C[C@H]2C[C@]2(C)C1 1772807131 JKQZIWWBMRGITD-CHWSQXEVSA-N 219.332 1.923 0 50 BDAA NC(=O)c1cccc(NC(=O)c2ccncc2)c1 12671674 BEWJROZSIKCCJO-UHFFFAOYSA-N 241.250 1.433 0 50 BDAA Cc1onc(N)c1I 15021713 ABSKCUUMSKWKSW-UHFFFAOYSA-N 224.001 1.170 0 50 BDAA CC(C)(C)OC(=O)NC[C@@H]1CNCC12CC2 165261546 HOVWKJWUCRVIBO-VIFPVBQESA-N 226.320 1.511 0 50 BDAA Fc1ccccc1OCCN1CCNCC1 19728601 ZIDLWEFXRRUFGQ-UHFFFAOYSA-N 224.279 1.110 0 50 BDAA in-vitro O=C(NO[C@@H]1CCOC1)[C@H]1C=CCCC1 1875259635 WVBGQPZYJRBRCJ-VHSXEESVSA-N 211.261 1.179 0 50 BDAA C=CC(=O)N1c2cc(OC)ccc2NC(=O)[C@H]1C 888098377 BGHKZKDIKBUKBQ-MRVPVSSYSA-N 246.266 1.555 0 50 BDAA C=CC(=O)Nc1cccc2c(=O)n(C)ccc12 888098418 FAPDWDLGYSHVKQ-UHFFFAOYSA-N 228.251 1.663 0 50 BDAA CN1CCN(c2ccc(F)cc2C(=O)O)CC1 37233809 KBFDOPUFARGNDL-UHFFFAOYSA-N 238.262 1.276 0 50 BDAA in-vitro CN1C(=O)N[C@H]2c3ccccc3O[C@@]13CCO[C@H]23 1776005341 HWBMZYRSRPZEEI-DMDPSCGWSA-N 246.266 1.260 0 50 BDAA Cc1cnn(C)c1CN1CCO[C@@H]2CCC[C@H]21 336357866 OFABGNFSKLSWRI-DGCLKSJQSA-N 235.331 1.482 0 50 BDAA Cc1cccc(NC(=O)N[C@H]2CC[C@H](O)CC2)n1 248769293 HESHHLWZQLVXMC-XYPYZODXSA-N 249.314 1.815 0 50 BDAA O=c1ccc2[nH]cc(C3=CCNCC3)c2[nH]1 4439 PJYVGMRFPFNZCT-UHFFFAOYSA-N 215.256 1.233 0 50 BDAA in-vitro Cc1ccc2ncnc(NCCC(=O)O)c2c1 122976 NNCKPXTUKVSBID-UHFFFAOYSA-N 231.255 1.825 0 50 BDAA C[C@@H](O)CNc1ncnc2sc3c(c12)CCC3 235335 ZWWPRNRGHQFRQO-SSDOTTSWSA-N 249.339 1.973 0 50 BDAA c1ccc2c(CNc3nn[nH]n3)cccc2c1 575698 LDNFNSGSIUQYRH-UHFFFAOYSA-N 225.255 1.965 0 50 BDAA NCC[C@H]1CCN(Cc2ccccc2)C1 2511731 IBSQNIPUVCQZAC-ZDUSSCGKSA-N 204.317 1.857 0 50 BDAA CC[C@@H](C)c1ccc(S(=O)(=O)NN)cc1 2569078 UDBATFUGGFUTDH-MRVPVSSYSA-N 228.317 1.352 0 50 BDAA CC1(C)C[C@@]2(CCO1)OC(=O)C[C@H]2C(N)=S 4006855 ZMYVZZBEBZCIJG-WRWORJQWSA-N 243.328 1.163 0 50 BDAA biogenic CN1N=C2c3ccccc3C[C@@H]2CC1=O 4795585 MOIXSXYCDMIXJG-SECBINFHSA-N 200.241 1.425 0 50 BDAA O=[S@](CCO)c1ccc(Cl)cc1 6512750 LEUQGEKAKQAHRJ-LBPRGKRZSA-N 204.678 1.440 0 50 BDAA O=c1cn[nH]c(Nc2cccc(Cl)c2)n1 8737860 WOOWSDMIHQHIAO-UHFFFAOYSA-N 222.635 1.562 0 50 BDAA O=C(O)c1cc(-c2ccccc2O)[nH]n1 8739517 VTXQMHBETSEFDV-UHFFFAOYSA-N 204.185 1.481 0 50 BDAA C[C@@H]1C[C@H]1c1nc(Cc2ccnn2C)no1 225596570 XFHKKMNSMUSLCK-VXNVDRBHSA-N 218.260 1.517 0 50 BDAA N=C(N)Nc1ccc(N2CCCCC2)cc1 29133004 YXYITUUKFWVBKZ-UHFFFAOYSA-N 218.304 1.982 0 50 BDAA NC(=O)c1cc(Cl)c(Br)cn1 306706267 PUWYUKDOXUGRRJ-UHFFFAOYSA-N 235.468 1.596 0 50 BDAA OC[C@H](O)c1ccc(Br)cc1 36456569 ZDPJGAWPRHNQHI-QMMMGPOBSA-N 217.062 1.475 0 50 BDAA in-vitro O=Cc1cn(CCC(=O)O)nc1-c1ccccc1 4863776 TURFZCQGKZDPHN-UHFFFAOYSA-N 244.250 1.837 0 50 BDAA Cc1nc(CN(C)Cc2ncc[nH]2)c[nH]1 65383588 ASJWOHBOEXZIOJ-UHFFFAOYSA-N 205.265 1.073 0 50 BDAA COCC1(C(=O)NCc2cnc(C)cn2)CCC1 65372928 XFVSBGXSUVNYDS-UHFFFAOYSA-N 249.314 1.218 0 50 BDAA Cc1c(CNC(=O)c2cccnc2)cnn1C 355997 ATGSADNWZVXIGQ-UHFFFAOYSA-N 230.271 1.054 0 50 BDAA O=C1NC(=O)c2ccc3c4c(ccc1c24)CC3 446417 DNJQIVAOXHSDCH-UHFFFAOYSA-N 223.231 1.822 0 50 BDAA CCOC(=O)CN1C(=O)[C@H](C)Oc2ccccc21 4108689 QDAFKNSISJMJQE-VIFPVBQESA-N 249.266 1.364 0 50 BDAA Cn1cnc(=O)n1C[C@H]1CCCC1(F)F 334808390 WNVCOMDQCPAZOP-SSDOTTSWSA-N 217.219 1.017 0 50 BDAA CN(C(=O)N1CC(CF)C1)C1CCCC1 335247445 ZIBXQAIXXMREAT-UHFFFAOYSA-N 214.284 1.882 0 50 BDAA O=C(Nc1ccc(F)cn1)C1=CCOCC1 336391838 CTCWDWKLOYTFQI-UHFFFAOYSA-N 222.219 1.506 0 50 BDAA CCOc1nc2c(C(=O)OC)cccc2[nH]1 44136285 MOPLKVMMSFGZIR-UHFFFAOYSA-N 220.228 1.748 0 50 BDAA in-vitro CCCOC(=O)[C@@H](O)CCc1ccccc1 44123514 VRNQMXKDVILCIC-LBPRGKRZSA-N 222.284 1.933 0 50 BDAA COc1cccc(C(=O)c2ncco2)c1 43210552 YQIRAZOUSOTBIV-UHFFFAOYSA-N 203.197 1.914 0 50 BDAA Cc1nsc(C)c1C(=O)N1CCSCC1 292133707 CDUYMGZDGQQLLQ-UHFFFAOYSA-N 242.369 1.949 0 50 BDAA O=C(c1ccc(O)cc1F)N1CCCOC1 294555568 WXDFREINDZJMMT-UHFFFAOYSA-N 225.219 1.351 0 50 BDAA Nc1cccnc1N[C@H]1CC[C@@H](O)CC1 238653005 JWSBSKBWIYGLQV-KYZUINATSA-N 207.277 1.379 0 50 BDAA Brc1ccc(N2CCOCC2)nn1 140620928 DGGYNJDQLBXTMA-UHFFFAOYSA-N 244.092 1.076 0 50 BDAA in-vitro CCOC(=O)C1(F)CCC2(CC1)OCCO2 150161347 QIKUVGPOFUCQMF-UHFFFAOYSA-N 232.251 1.575 0 50 BDAA Cc1nc(CN(C)CCc2cnn(C)c2)[nH]c1C 299758421 PMGHJBNBZAJWFQ-UHFFFAOYSA-N 247.346 1.435 0 50 BDAA O=C(c1nc(C2OCCO2)cs1)C1CC1 757122841 FTFVYXWLYMTJLA-UHFFFAOYSA-N 225.269 1.781 0 50 BDAA Cc1nccn1CCCN1CCC2(CCO2)CC1 244691797 JJNGLXOIUGPJNK-UHFFFAOYSA-N 249.358 1.837 0 50 BDAA C[C@H]1CNC(=O)c2cc(Br)cn21 306157248 JPXNXMHACMHYOZ-YFKPBYRVSA-N 229.077 1.555 0 50 BDAA CCc1cc(NC(=O)NCC(F)(F)F)[nH]n1 166546629 OAKVVLOXEHHSCW-UHFFFAOYSA-N 236.197 1.656 0 50 BDAA Cc1cc(C)c2c(c1)[C@H](CC(=O)O)C(=O)N2 95496179 CNUJKDOYWVLLOR-VIFPVBQESA-N 219.240 1.814 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1C[C@H]2CC(CO)C[C@@H]2C1 95644222 XRNJMGKDWQLIJX-GHMZBOCLSA-N 241.331 1.872 0 50 BDAA in-vitro CN(C)C1CN(C(=O)C2=CCCCC2)C1 276142773 DCRWFEHWWQFJEW-UHFFFAOYSA-N 208.305 1.259 0 50 BDAA CC(C)c1n[nH]c(CN2CCO[C@H](C)[C@@H]2C)n1 408377664 YMKHVIMPJQMQHV-VHSXEESVSA-N 238.335 1.537 0 50 BDAA COc1ccc(CSc2nncn2N)cc1 179261 MBHZFCFGNZPXEK-UHFFFAOYSA-N 236.300 1.293 0 50 BDAA CCc1c(C)noc1NC(=O)C(C)(C)OC 1529162045 SLPITTPJGCLDKN-UHFFFAOYSA-N 226.276 1.909 0 50 BDAA Cc1ccc(-c2nccn2C[C@@H](C)O)cn1 1875248438 QDFCBXKWAIDZBV-SNVBAGLBSA-N 217.272 1.634 0 50 BDAA CCN(CCn1cccn1)c1noc(C2CC2)n1 1529145164 BXSZRVMOUBXCNW-UHFFFAOYSA-N 247.302 1.670 0 50 BDAA O=C1CCCS(=O)(=O)c2ccccc21 262179 UWJFARZPXSHTIB-UHFFFAOYSA-N 210.254 1.437 0 50 BDAA in-vitro Cc1cc(C)nc(NCCc2ccn(C)n2)n1 230877924 GFALSHGAPCXMPD-UHFFFAOYSA-N 231.303 1.482 0 50 BDAA CC[C@@]12C[C@H]1CN(C(=O)Cc1cc[nH]n1)C2 1772819640 XVIIFCCYURJFLM-CABZTGNLSA-N 219.288 1.211 0 50 BDAA Cc1nnsc1C(=O)Nc1ccncc1 5203489 IMFHEVYKPBWMJT-UHFFFAOYSA-N 220.257 1.494 0 50 BDAA CCCCCCOCCOC(=O)[C@H](C)O 5524030 GMAUZOLSDRHJCU-JTQLQIEISA-N 218.293 1.507 0 50 BDAA NC(=O)[C@H](c1ccccc1)[C@@H]1CCCCN1 5934429 LJLMNWPXAYKPGV-NWDGAFQWSA-N 218.300 1.398 0 50 BDAA biogenic,in-vitro O=c1[nH]cnc2c1ncn2Cc1ccccc1 17040603 FEHXCQIELXUATK-UHFFFAOYSA-N 226.239 1.168 0 50 BDAA C[C@H](c1ccccc1)N1C[C@H](O)C(C)(C)C1=O 169803471 MEXMLZVUBYPCIG-PWSUYJOCSA-N 233.311 1.977 0 50 BDAA O=C(N[C@H]1CCCCCC[C@@H]1O)C1CC1 1857678465 ZCZOSNGNEASKNJ-QWRGUYRKSA-N 211.305 1.596 0 50 BDAA O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1ccccc1 104164960 GAONUEUNHBLHPP-YRRQLQLVSA-N 239.274 1.998 0 50 BDAA C[C@H]1C[C@@H]1C(=O)NCCc1cccc(C(=O)O)c1 111403445 GMGUGHYTCXOLEX-CABZTGNLSA-N 247.294 1.700 0 50 BDAA Cc1ncoc1CNC(=O)NC[C@H](C)C1CC1 864095280 BNRGDOKKPBRMAJ-QMMMGPOBSA-N 237.303 1.828 0 50 BDAA CC(=O)N(C)Cc1cnc(-n2cccn2)s1 1875280303 QWUJYJHTOMVSDT-UHFFFAOYSA-N 236.300 1.307 0 50 BDAA CC(C)N1CCN(Cc2ccco2)CC1 19842524 STDSAJCMQHNLAF-UHFFFAOYSA-N 208.305 1.806 0 50 BDAA Cc1ccc(NC(=O)CCC(=O)O)cc1F 38656 ORPQDVBNPDILBZ-UHFFFAOYSA-N 225.219 1.937 0 50 BDAA CO[C@@H](Cc1nc2ccccc2s1)C(=O)O 167355 YMRYELDXMWHXIK-QMMMGPOBSA-N 237.280 1.938 0 50 BDAA CS(=O)(=O)c1cc(Cl)ccc1C=O 154142 LYCOENXVGOGBIL-UHFFFAOYSA-N 218.661 1.556 0 50 BDAA in-vitro Cc1ccc(OC[C@H](O)CN2CCCC2)cc1 177589 CHVBUZXSWTYODQ-CYBMUJFWSA-N 235.327 1.831 0 50 BDAA CC(=O)c1ccc2oc(C(=O)O)cc(=O)c2c1 209196 KHVUXFKPIAVJDD-UHFFFAOYSA-N 232.191 1.694 0 50 BDAA O[C@@]1(c2ccccc2)CN2CCC1CC2 260916 ZVLGYAHPSXELHP-CYBMUJFWSA-N 203.285 1.600 0 50 BDAA COc1cc2oc(=O)cc(C)c2cc1C=O 268520 YEOSNDGILYAJQP-UHFFFAOYSA-N 218.208 1.923 0 50 BDAA biogenic O=c1ccccn1[C@H](O)C(Cl)(Cl)Cl 1481441 GBVWQBGBQACOFC-ZCFIWIBFSA-N 242.489 1.709 0 50 BDAA CCCC[C@@H](CC)CNS(C)(=O)=O 2794984 PECAPRBEUJVXIR-SECBINFHSA-N 207.339 1.752 0 50 BDAA COC(=O)c1ccccc1C(=O)N(C)C 3610654 HJPZFXYWMRWNHV-UHFFFAOYSA-N 207.229 1.175 0 50 BDAA CCCCC(=O)NCCCN1CCCC1=O 4750282 YCBPWGOYSVEJDV-UHFFFAOYSA-N 226.320 1.305 0 50 BDAA O=C(O)c1ccccc1OC[C@@H]1CCCO1 7989013 QXAMUAOEAIWGBI-VIFPVBQESA-N 222.240 1.943 0 50 BDAA C[C@@H](NC(=O)c1cn[nH]c1)C(C)(F)F 306790025 UWHBMFCFHDJTTN-RXMQYKEDSA-N 203.192 1.183 0 50 BDAA COC(=O)/C=C1/Nc2ccccc2NC1=O 100096690 JHBSHCXBAZNMSM-RMKNXTFCSA-N 218.212 1.108 0 50 BDAA CCCc1cnc(C)nc1N1C[C@@H]2CC[C@H](C1)N2 65534939 NTFUWWVWVGGZOS-BETUJISGSA-N 246.358 1.678 0 50 BDAA O[C@@H](c1nc(C2CC2)n[nH]1)C(F)(F)F 65396753 APJGHIIDORCHDJ-BYPYZUCNSA-N 207.155 1.278 0 50 BDAA NC(=O)CCc1cccc(-c2ncco2)c1 215764815 AMGGONKIMNNGSM-UHFFFAOYSA-N 216.240 1.760 0 50 BDAA Nc1[nH]ncc1C(=O)Nc1cc(F)ccc1F 36939520 BWGJIHLXDQMXPK-UHFFFAOYSA-N 238.197 1.522 0 50 BDAA C[C@@H]1C[C@@H](c2nc(-c3ccon3)no2)CO1 329633816 XIIYRGNVQYPYKP-RNFRBKRXSA-N 221.216 1.617 0 50 BDAA CC[C@@H]1C[C@H]1NC(=O)N[C@H]1CCCC[C@@H]1CN 332135932 KTXVNGILCQXMLB-WISYIIOYSA-N 239.363 1.602 0 50 BDAA O=C(O)c1[nH]c(=S)nc2ccccc12 74941614 OKNLBNNLIXPTKU-UHFFFAOYSA-N 206.226 1.991 0 50 BDAA Cc1occc1C(=O)N(C1CC1)[C@H](C)C(=O)O 262458732 QIUXSFBPAOVFDE-SSDOTTSWSA-N 237.255 1.666 0 50 BDAA CCN1C[C@@H](c2ccccc2)[C@@](F)(CO)C1 336256413 AGUMVWMAWYHFHF-STQMWFEESA-N 223.291 1.806 0 50 BDAA C/C=C\CC(C(=O)OCC)C(=O)OCC 136574348 FAGUWAFYGLVLTA-DAXSKMNVSA-N 214.261 1.695 0 50 BDAA COc1nc(-c2cccc(F)c2F)nn1C 426368298 LCDFYDCOIQEAKZ-UHFFFAOYSA-N 225.198 1.769 0 50 BDAA O[C@]1(CNc2ccc(F)cn2)CCSC1 288600142 YOVAVHIKJUSHHE-JTQLQIEISA-N 228.292 1.501 0 50 BDAA COC(=O)c1ccc(NC(C)=O)c(O)c1 143275635 QPZCIKBBXHQUMD-UHFFFAOYSA-N 209.201 1.137 0 50 BDAA Cn1ncc2cc(Br)ccc2c1=O 95707240 QPZLKCUSYJEWSQ-UHFFFAOYSA-N 239.072 1.696 0 50 BDAA COC(=O)[C@H]1CC[C@H](N)c2ccccc21 238329926 NDOHETDKKALQLB-QWRGUYRKSA-N 205.257 1.737 0 50 BDAA CC(C)Cn1nccc1[C@H]1C[C@@H]1C(=O)O 242592341 OQGPGARFOAFOPW-IUCAKERBSA-N 208.261 1.727 0 50 BDAA CCOC(=O)c1cc2c(N)cccc2cn1 261301193 QPAJEYCTSBLRKS-UHFFFAOYSA-N 216.240 1.994 0 50 BDAA COc1nc(C(C)=O)ccc1-n1cnc(C)c1 113288212 TYBCAAJYECWSEI-UHFFFAOYSA-N 231.255 1.787 0 50 BDAA c1ccc(-c2cn(C[C@H]3CCOC3)nn2)cc1 575606750 QWDLYZRWSJDLFW-LLVKDONJSA-N 229.283 1.982 0 50 BDAA COC(C)(C)C(=O)N(C)CCC1(O)CCCC1 584889224 FFXWKNPWFOPOEA-UHFFFAOYSA-N 243.347 1.565 0 50 BDAA CC(C)Oc1ccc([C@]2(C)NC(=O)NC2=O)cc1 17945493 ZEJLSDKEZYVKRV-ZDUSSCGKSA-N 248.282 1.528 0 50 BDAA Cc1cc2c[nH]nc2cc1[C@H]1C[C@H](CN)CCN1 757213037 NISONDBJJCLGMX-QMTHXVAHSA-N 244.342 1.871 0 50 BDAA CC(C)[C@@H](N)C1(O)CCC2(CC1)OCCO2 958527916 IJXGHIMMSBJIJR-SNVBAGLBSA-N 229.320 1.018 0 50 BDAA CC(C)C[C@@H](C(=O)Nc1nn[nH]n1)n1cccc1 888090357 UWXXYBSXWNWKPS-VIFPVBQESA-N 248.290 1.227 0 50 BDAA Cc1ccc2c(c1)CCN2C(=O)CN(C)C 221017321 IBBZEULEXRFFKM-UHFFFAOYSA-N 218.300 1.446 0 50 BDAA COC(=O)[C@]1(C)CCN1C(=O)OC(C)(C)C 96372366 SXPBYQSHKGEXHF-NSHDSACASA-N 229.276 1.559 0 50 BDAA in-vitro O/N=c1\c(=N/O)c2cccc3cccc1c32 100004826 ZBHVKJFVTXXTEQ-XSYHWHKQSA-N 212.208 1.448 0 50 BDAA C[C@@H]1OCCC[C@H]1C(=O)Nc1ccon1 189940859 AIXJYWOLSQVKHU-JGVFFNPUSA-N 210.233 1.428 0 50 BDAA Cc1nsc(N[C@H]2CCC[C@@H]2CO)n1 195531026 QUKZXHGECCPEIZ-SFYZADRCSA-N 213.306 1.419 0 50 BDAA COC(=O)N1C[C@H]2C=C[C@H]1[C@@H](c1noc(C)n1)C2 585120615 YDKLIRZJZXSTIN-GUBZILKMSA-N 249.270 1.488 0 50 BDAA CCCCc1cc(=NC[C@H]2CC(C)=NO2)[nH]cn1 585138744 PZMXLSPGRCLFAO-GFCCVEGCSA-N 248.330 1.818 0 50 BDAA Cc1cnc(-c2nc(C3CC3)n[nH]2)cn1 41057614 DNUUUHXWWRNRGP-UHFFFAOYSA-N 201.233 1.448 0 50 BDAA Cc1nncn1CCN(C)CCc1ccccn1 1506422740 DCRWRFMHRZKIRL-UHFFFAOYSA-N 245.330 1.156 0 50 BDAA COc1cc(OC)c(NC(N)=O)cc1Cl 394357 BMJNXTCONYZHNQ-UHFFFAOYSA-N 230.651 1.848 0 50 BDAA in-vitro CCN(CC)CC(O)CN(CC)CC 1667349 CDBMNYGKGNXEIG-UHFFFAOYSA-N 202.342 1.031 0 50 BDAA in-vitro CNC(=S)N[C@H](C)[C@@H]1C[C@H]2CC[C@H]1C2 110515456 YUXXYTLPJKIVSN-KATARQTJSA-N 212.362 1.905 0 50 BDAA c1ccc(CN2C[C@H]3CCNC[C@H]3C2)cc1 6061233 VZMAYQMDXZLZFZ-KGLIPLIRSA-N 216.328 1.728 0 50 BDAA in-vitro CO[C@H]1CC[C@@H](Nc2ncnc(N)c2Cl)C1 234804135 XBGLPEREQOROIA-RQJHMYQMSA-N 242.710 1.692 0 50 BDAA CC[C@@H](O)CN1Cc2c[nH]nc2CC(C)(C)C1 664864175 HBXNPPFKDOVFDQ-LLVKDONJSA-N 237.347 1.565 0 50 BDAA CC(C)Oc1cc(NC[C@@H]2CCNC2)ncn1 133769530 SMGWCBSCEDXDOA-SNVBAGLBSA-N 236.319 1.285 0 50 BDAA CC(C)S(=O)(=O)c1ccc(C(=O)O)cc1 19423808 BOJGIPHAFYLYRH-UHFFFAOYSA-N 228.269 1.567 0 50 BDAA in-vitro CCOC(=O)[C@H](C)n1nnc2ccccc21 5326228 ASDAJLFZUMJGHM-QMMMGPOBSA-N 219.244 1.555 0 50 BDAA CCCCOC[C@H](O)C[S@@](=O)CCCC 5951547 LCJUJUKBZGNUER-XHDPSFHLSA-N 236.377 1.713 0 50 BDAA CCC[C@@H](C)C1(CC)C(=O)NC(=O)NC1=O 13545634 WEXRUCMBJFQVBZ-SSDOTTSWSA-N 226.276 1.185 0 50 BDAA fda COc1nccnc1I 15444671 PDMRYBKGSOJHJJ-UHFFFAOYSA-N 236.012 1.090 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1C[C@@H]2C[C@@]2(CO)C1 103529545 BTWDGFQQIGGAPU-KWQFWETISA-N 213.277 1.236 0 50 BDAA in-vitro Cc1c(Br)cnn1CC(=O)O 2505980 FQEKYGLAIHOXBZ-UHFFFAOYSA-N 219.038 1.039 0 50 BDAA in-vitro COC(=O)C[C@H](N)c1ccc(SC)cc1 4599220 UDZBDPGRFQAORG-JTQLQIEISA-N 225.313 1.971 0 50 BDAA in-vitro CN(Cc1ccc(N)nc1)c1ncccn1 127128582 OODQMZZRUKGDDC-UHFFFAOYSA-N 215.260 1.090 0 50 BDAA COCCn1ccn(-c2ccc(C)cc2)c1=O 952883994 QNRJDMJHJSAVBE-UHFFFAOYSA-N 232.283 1.594 0 50 BDAA C=CC(=O)N1CC[C@@H](CC(=O)O)C(F)(F)CC1 1776004624 MYIHBAGEZFBONP-QMMMGPOBSA-N 247.241 1.521 0 50 BDAA CCOc1cc(N(CCO)C2CCC2)ncn1 276126125 ZJHHSYXERCQIQQ-UHFFFAOYSA-N 237.303 1.227 0 50 BDAA CNC[C@@H]1CCCN(c2ncnc3[nH]ccc23)C1 420115947 FVDKDMAKDWTFIN-JTQLQIEISA-N 245.330 1.394 0 50 BDAA Cc1cnc(C(=O)N2CCC[C@H](CO)CC2)cn1 332197059 AZEYATAEOLINIG-NSHDSACASA-N 249.314 1.020 0 50 BDAA O=C(NC1CCNCC1)[C@@]12CCC[C@H]1C2 335381294 QINLTGQBIJYTQK-JOYOIKCWSA-N 208.305 1.045 0 50 BDAA CCc1cnc(N)nc1N[C@H]1CCCC[C@@H]1O 91439841 HZFIWIGTERGTRT-UWVGGRQHSA-N 236.319 1.337 0 50 BDAA O=S(=O)(O)c1cccc2ncccc12 1571305 KVGSJGNWRDPVKA-UHFFFAOYSA-N 209.226 1.482 0 50 BDAA O=C1CCC(=O)N1CNc1cccc(Cl)c1 231922 KXBVFAPIVKCNEZ-UHFFFAOYSA-N 238.674 1.858 0 50 BDAA COCC(=O)Nc1cc(OC)ccc1OC 341677 CJSLYAZJCWETED-UHFFFAOYSA-N 225.244 1.289 0 50 BDAA OC[C@@H]1CCCN(C(=S)NC2CCCC2)C1 477870 VPAOOLPZHXPVFJ-SNVBAGLBSA-N 242.388 1.508 0 50 BDAA Nc1c(Cl)ncnc1NC[C@@H]1CCCO1 1446426 FJWYYWXQIMXJRI-LURJTMIESA-N 228.683 1.303 0 50 BDAA CCOC(=O)C(=O)N[C@@H](C)CCc1ccccc1 2751915 AIIWKRHZFYLNME-NSHDSACASA-N 249.310 1.687 0 50 BDAA COc1ccc(CN2CCSCC2)cc1O 2811100 ZRUMOYNSOCVTTP-UHFFFAOYSA-N 239.340 1.950 0 50 BDAA O=C(O)c1ccc(Br)c(C(=O)O)n1 6472775 IKHJUSWVJKICAT-UHFFFAOYSA-N 246.016 1.241 0 50 BDAA Cc1cc(C)c2c(c1)N(CC(=O)O)C(=O)CO2 8391941 YOLCVKZXOFXWED-UHFFFAOYSA-N 235.239 1.113 0 50 BDAA Cc1nc(N)[nH]c(=O)c1Oc1ccccc1 8716691 WIHUNEIESRQDTE-UHFFFAOYSA-N 217.228 1.453 0 50 BDAA O=C(O)[C@H]1[C@H]2C=C[C@@H]([C@@H]3CC[C@H]23)[C@H]1C(=O)O 104110721 PWUOHXABKPBCCJ-UXRPAEDSSA-N 222.240 1.230 0 50 BDAA Cc1ccc(NC(=O)C2=NCCCN2)c(C)c1 170621779 YNDBMCFQCJQFME-UHFFFAOYSA-N 231.299 1.634 0 50 BDAA C/C(=C\c1ccco1)CN1CC[C@@H](CN)C1 65369788 OVRKLHUOGLNLQV-VNKGSWCUSA-N 220.316 1.964 0 50 BDAA Nc1cc(I)c(F)cn1 306145551 IHKOBZNEWCGRPD-UHFFFAOYSA-N 238.003 1.408 0 50 BDAA Cc1nc(CCn2cnnc2)nc2c1CCC2 65533601 LBFBFYWPQAMNJM-UHFFFAOYSA-N 229.287 1.108 0 50 BDAA NC(=S)NNc1cccc2ccccc12 1403894 ZFWLQFOXJBCIEW-UHFFFAOYSA-N 217.297 2.000 0 50 BDAA COc1ccc(/C=C\C(N)=O)cc1OC 31704419 QUKZILHYXHKAKT-XQRVVYSFSA-N 207.229 1.202 0 50 BDAA biogenic,in-vitro CN1[C@H]2CC[C@H]1CN(c1nc(C3CC3)no1)CC2 252511000 CVBSNPHHNKANRG-QWRGUYRKSA-N 248.330 1.620 0 50 BDAA Cc1nc(NC(C)C)ncc1C(=O)NC(C)C 6825225 WEEDNKXWYWEPJZ-UHFFFAOYSA-N 236.319 1.744 0 50 BDAA CCN(CCO)c1nnc(C(F)(F)F)s1 153109487 UTAGMQYZWIOIJG-UHFFFAOYSA-N 241.238 1.376 0 50 BDAA NS(=O)(=O)c1c(F)cccc1Cl 36533120 NABBMMMRMNZJNT-UHFFFAOYSA-N 209.629 1.127 0 50 BDAA CCS(=O)(=O)Nc1ccc(N(C)C)c(C)c1 130049497 HRBCPOADJUUZQZ-UHFFFAOYSA-N 242.344 1.823 0 50 BDAA O=C(O)C[C@@H]1COCCN1Cc1ccsc1 72167364 LNIRMTLLAVQUMT-SNVBAGLBSA-N 241.312 1.424 0 50 BDAA CCn1cc(Br)ccc1=O 38888453 VTMWHOQCWLORMV-UHFFFAOYSA-N 202.051 1.631 0 50 BDAA in-vitro Cc1cc(C(=O)O)nc2cc(C(F)(F)F)nn12 214978478 XAPJVSORZWEXED-UHFFFAOYSA-N 245.160 1.755 0 50 BDAA FC[C@@H]1CN(c2ncccc2F)CCO1 334657861 BBRFOHYSHOIXQE-MRVPVSSYSA-N 214.215 1.395 0 50 BDAA O=C1COCCCN1Cc1ccccc1 47218690 JQTFNRBQFFGXJY-UHFFFAOYSA-N 205.257 1.436 0 50 BDAA CC(C)C[C@H](CC(=O)O)NC(=O)C1(C)COC1 426550647 PSDYPBBJBDAXNQ-SECBINFHSA-N 243.303 1.029 0 50 BDAA N[C@@H]1CCc2cc(C(=O)O)c(C(=O)O)cc21 380501851 AHJMMRIFEFFALK-SECBINFHSA-N 221.212 1.029 0 50 BDAA Cc1noc(-c2c(N)sc3c2CCOC3)n1 225521480 DDZJJUHVJMBEOV-UHFFFAOYSA-N 237.284 1.761 0 50 BDAA O=C(NC1CC1)[C@@H]1[C@H]2[C@H]3[C@@H]4C[C@@H]5[C@H]3[C@H]5[C@H]4[C@H]21 239433505 XUHHGPGOEJXCPW-LISAMXJASA-N 215.296 1.269 0 50 BDAA Cn1nncc1CNc1ccc(F)c(F)c1 162720005 WBMJADOQAWDDIQ-UHFFFAOYSA-N 224.214 1.705 0 50 BDAA Cc1nc(NCc2scnc2C)n(C)n1 162461131 IGENCOTZNWBLCO-UHFFFAOYSA-N 223.305 1.501 0 50 BDAA C[C@H]1CCC(=O)C[C@H]1n1cccnc1=O 725362052 ROLYOKNNCRGAJF-WCBMZHEXSA-N 206.245 1.174 0 50 BDAA Cc1nonc1CN[C@H](C)CCn1ccnc1C 584886001 WMEHZZQIVBPWRK-SECBINFHSA-N 249.318 1.451 0 50 BDAA CC(C)Cn1cncc1CNC(=O)c1cc[nH]c1 821502167 PZAQWDHWTHEZTN-UHFFFAOYSA-N 246.314 1.797 0 50 BDAA Cn1ccnc1C(=O)N1CCc2sccc2C1 735925890 YNWXWWIZLITGRH-UHFFFAOYSA-N 247.323 1.680 0 50 BDAA C=CC(=O)NCCCO[C@@H]1CCCCO1 1336701090 DPLJOXPJHSSLDY-LLVKDONJSA-N 213.277 1.222 0 50 BDAA Nc1ncc(NC[C@@H]2CCCO2)nc1Cl 891396752 DUQSVHIOHBQDDJ-LURJTMIESA-N 228.683 1.303 0 50 BDAA CC(C)c1noc(CSc2nnc(O)[nH]2)n1 194640283 WCHRJROJBPAMEJ-UHFFFAOYSA-N 241.276 1.309 0 50 BDAA Cc1nnc([C@H](C)N[C@@H](CCO)C(C)C)o1 195563995 WGADTWHVHVKMRK-WPRPVWTQSA-N 227.308 1.436 0 50 BDAA O=C(O)[C@H]1CC(F)(F)CN1Cc1nccs1 713616460 XRZDLIVABDRKHE-ZCFIWIBFSA-N 248.254 1.437 0 50 BDAA C[C@@H](NC1CCCCC1)c1nnc(O)n1C 585116756 HOHMLSBLOOEQEA-MRVPVSSYSA-N 224.308 1.504 0 50 BDAA CCNC(=O)[C@@H]1CCN(c2cc(C)nc(C)c2)C1 1506402152 MOKZRDYQANRAOC-GFCCVEGCSA-N 247.342 1.661 0 50 BDAA c1cncc(CCn2ccnc2-c2ncc[nH]2)c1 1875247270 IFNSDCWWAFOMAL-UHFFFAOYSA-N 239.282 1.911 0 50 BDAA Cc1ccnc(N2CC(=O)N[C@@H]3CCCC[C@H]32)n1 225310407 PQTLQUKZNBAUIO-GHMZBOCLSA-N 246.314 1.032 0 50 BDAA Cc1cc(C)nc(N[C@H]2C[C@@](C)(O)C2)n1 576612698 YGRMLTWIUNJVRC-JGZJWPJOSA-N 207.277 1.419 0 50 BDAA COC(=O)c1ncc(Br)cc1OC 35270548 SSIURRLLLWFNCI-UHFFFAOYSA-N 246.060 1.639 0 50 BDAA in-vitro CCOC(=O)CCC(N)CCC(=O)OCC 36421305 HCZQWYOOJPFYBS-UHFFFAOYSA-N 231.292 1.000 0 50 BDAA in-vitro CN(C)CCNCc1ccc2c(c1)OCCO2 19872473 CYNNNCWGWJKDIV-UHFFFAOYSA-N 236.315 1.109 0 50 BDAA CC(C)CC[C@@H](C)N1CCO[C@H](CCN)C1 200486136 ZGBWYPPIBRODSV-CHWSQXEVSA-N 228.380 1.861 0 50 BDAA Cc1cc(C(=O)NC2CCC2)nn1C(F)F 334263624 JXVJJIFIUAORRH-UHFFFAOYSA-N 229.230 1.869 0 50 BDAA O=S(=O)(c1ccccc1)c1ccccn1 6211246 MPTVNPMFAZVTJG-UHFFFAOYSA-N 219.265 1.914 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CC[C@@H]2CNC[C@@H]21 22015973 OIKZNKIPPFFTKA-BDAKNGLRSA-N 212.293 1.215 0 50 BDAA in-vitro COCC1(c2noc(C(N)=O)n2)CCCCC1 904078965 XJLFNUOHYCNYCS-UHFFFAOYSA-N 239.275 1.017 0 50 BDAA CC1(C)C(=O)N[C@@H]2CC[C@@H](C(=O)O)C[C@H]21 1772716122 QXLIXMLOBUMALG-BWZBUEFSSA-N 211.261 1.012 0 50 BDAA CC(C)C[C@H](Nc1ncccn1)C(=O)O 41090763 PFKMPLMKXXHELD-QMMMGPOBSA-N 209.249 1.388 0 50 BDAA CC(C)n1cnnc1CN(C)C[C@@H]1CCOC1 65461794 TYRVZSZYAFUHJY-NSHDSACASA-N 238.335 1.327 0 50 BDAA O=C(c1ccc[nH]1)N1CCC[C@]2(CCNC2)C1 67868101 WPVUOQUYGBAASW-CYBMUJFWSA-N 233.315 1.230 0 50 BDAA OC1C[C@@H]2CC[C@H](C1)N2c1nnc(C2CC2)o1 329644738 DFZVLAAMCLAQIR-ULKQDVFKSA-N 235.287 1.439 0 50 BDAA Cc1cc(CN2CCC[C@@]23CCOC3)no1 367456063 AJVGJCFVJKEMSJ-LBPRGKRZSA-N 222.288 1.738 0 50 BDAA CCOC(=O)Cc1nc(N)sc1CC 330677 CRFFHNUWKZWABH-UHFFFAOYSA-N 214.290 1.393 0 50 BDAA CCC1=NN(C=O)[C@](O)(c2ccc(OC)cc2)C1 295886 RZYKBNDPCOZUFA-CYBMUJFWSA-N 248.282 1.468 0 50 BDAA CCN(CC)c1ccc(NS(C)(=O)=O)cc1 394955 RRDYLABGYWDHFB-UHFFFAOYSA-N 242.344 1.904 0 50 BDAA O=C(O)CCC(=O)[C@H]1CNc2ccccc21 519750 OSCRGOZQSQYZIW-VIFPVBQESA-N 219.240 1.630 0 50 BDAA biogenic c1nsnc1-c1nc([C@H]2CCCO2)no1 225598516 NBAQAKMJMHHABX-ZCFIWIBFSA-N 224.245 1.440 0 50 BDAA CC(C)(C)OC(=O)N[C@H]1C[C@H](CN)C1 101788116 ACDLXPYQWYTZLE-OCAPTIKFSA-N 200.282 1.248 0 50 BDAA COC(=O)CSc1ccc(Cl)nn1 20849606 HJNVCONSEOFCFI-UHFFFAOYSA-N 218.665 1.395 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@@H]2CNC[C@H]21 22015981 OIKZNKIPPFFTKA-RKDXNWHRSA-N 212.293 1.215 0 50 BDAA CC(=O)N1CCC[C@H]1c1nc(CC(C)C)n[nH]1 65384277 ILGDITQZPLXEOO-JTQLQIEISA-N 236.319 1.687 0 50 BDAA Nc1nc(Cl)cc(NC[C@H]2CCCO2)n1 24056218 HCQKEQXCIRKPHH-ZCFIWIBFSA-N 228.683 1.303 0 50 BDAA C[C@H](CN(C)Cc1ccccc1)N1CCOCC1 65536747 BLQQJOACCFWREK-CQSZACIVSA-N 248.370 1.839 0 50 BDAA C[C@@H]1OCCC[C@@H]1C(=O)Nc1cncc(F)c1 281516508 WVYKTVJHGOKTQI-KWQFWETISA-N 238.262 1.974 0 50 BDAA CN(C)c1ncncc1NC(=O)[C@H]1CC1(C)C 153922531 YSTHZDRYTZQQCJ-MRVPVSSYSA-N 234.303 1.527 0 50 BDAA CN(C)C(=O)c1ccc(NCc2ccoc2)nc1 134568392 ZUYMDCFPKIUQRC-UHFFFAOYSA-N 245.282 1.989 0 50 BDAA CC1(C)[C@H](NC(=O)NC2CCC2)[C@H]2CCO[C@H]21 245344024 WYWKDYSMHVBAGB-GMTAPVOTSA-N 238.331 1.652 0 50 BDAA Cc1nc(CNC(=O)C[C@@H]2CCOC2)cs1 606836708 NIKTYNSCBOGQOG-VIFPVBQESA-N 240.328 1.494 0 50 BDAA CNc1cccc(C(=O)OC)c1[N+](=O)[O-] 389402045 IHALJOWCNQTJDZ-UHFFFAOYSA-N 210.189 1.423 0 50 BDAA Cc1ccc2n[nH]cc2c1[C@H]1CC[C@H](CN)NC1 757207398 ATMMMKHAVVMEFZ-WDEREUQCSA-N 244.342 1.666 0 50 BDAA O=C(O)[C@H]1CNC[C@@H]1c1ccc(Cl)cc1 56958641 UOAQYJHCQPXLOP-ZJUUUORDSA-N 225.675 1.728 0 50 BDAA in-vitro Cc1ccc(C)c([C@@H]2OC(=O)NC2=O)c1 39392975 UJBTWDXPWHSHCC-VIFPVBQESA-N 205.213 1.611 0 50 BDAA O=C1CCN(Cc2cccc(F)c2)C(=O)N1 86785323 TVWAOCFFOCPHFF-UHFFFAOYSA-N 222.219 1.268 0 50 BDAA CC(C)(C)OC(=O)NCCOc1ccccn1 89521073 KKWODXVNKQZVKV-UHFFFAOYSA-N 238.287 1.985 0 50 BDAA in-vitro CN(CCO)C(=O)Cc1cc(F)c(F)cc1F 170055159 GSKLHXSOEIEQEK-UHFFFAOYSA-N 247.216 1.097 0 50 BDAA O=C(NC1(C(=O)O)CC1)c1cccc(Cl)c1 203661171 ZERKRHVJBHYZAO-UHFFFAOYSA-N 239.658 1.687 0 50 BDAA COc1ccc(F)cc1CNC(=O)c1cn[nH]c1 188683358 KQGZIXNQIQDABH-UHFFFAOYSA-N 249.245 1.487 0 50 BDAA c1cc2c(NCCc3cc[nH]n3)nc[nH]c-2n1 714523567 WDSGZLZASBGXSS-UHFFFAOYSA-N 228.259 1.287 0 50 BDAA Cc1cc(N2C[C@@H](C)[C@H]2C)n2ncnc2n1 663946464 KULHWMRCKKDJQW-VXNVDRBHSA-N 217.276 1.277 0 50 BDAA CC(C)ONC(=O)[C@@H](C)[C@@H]1CCCO1 720613604 BAJAAXGHQNHARP-IUCAKERBSA-N 201.266 1.258 0 50 BDAA COC(=O)c1cc(Br)ccc1CN 39951711 APRBPDMQILLKPH-UHFFFAOYSA-N 244.088 1.694 0 50 BDAA in-vitro CC1(C(=O)N2C[C@H](N)C3(CCC3)C2)CC=CC1 1775962066 QOKYRXIRWYPHGK-NSHDSACASA-N 234.343 1.683 0 50 BDAA O=C1NC(=O)[C@H](C23CC4CC(CC(C4)C2)C3)N1 206074704 NDZQWRMTIVMRSF-XUHVIZJHSA-N 234.299 1.411 0 50 BDAA Cc1nc[nH]c1-c1nccn1[C@@H]1CC[C@H](O)C1 1875248981 CCHHYCLWLDQVMS-ZJUUUORDSA-N 232.287 1.668 0 50 BDAA NC(=O)CCCc1c[nH]c2ccccc12 32104 OIIPKTMVZHTWNH-UHFFFAOYSA-N 202.257 1.976 0 50 BDAA biogenic,in-vitro N[C@@H](C(=O)O)c1ccc(F)c(Cl)c1F 220827007 AGLNUGYCNGCHEO-SSDOTTSWSA-N 221.590 1.703 0 50 BDAA CC1(NS(=O)(=O)c2ccccc2)CC1 124416160 XUBFENQELGISEH-UHFFFAOYSA-N 211.286 1.517 0 50 BDAA COCCNCC(=O)Nc1cccc2[nH]ccc12 262615683 LSNHYIVJSRAROI-UHFFFAOYSA-N 247.298 1.342 0 50 BDAA Nc1cc(N)c(Br)cc1F 34497851 ARZWRJIHIDYIGS-UHFFFAOYSA-N 205.030 1.753 0 50 BDAA in-vitro CC(C)(C)OC(=O)NC1(CC(=O)O)CCC1 34432183 NGHWWOXFYMDOPV-UHFFFAOYSA-N 229.276 1.909 0 50 BDAA in-vitro CC(C)n1nccc1NC(=O)[C@@H](C)n1cccn1 264569046 BIMWWNDTIRBYRA-SNVBAGLBSA-N 247.302 1.860 0 50 BDAA N=C1NC(=O)/C(=C\c2ccccc2F)S1 12416480 RYNVGBXQNNKOSG-VMPITWQZSA-N 222.244 1.964 0 50 BDAA O=Cc1cccnc1N1CCC(F)(F)C1 169725586 SDCPOMWZGWCAPL-UHFFFAOYSA-N 212.199 1.740 0 50 BDAA O=C(Cn1nc2ccccc2n1)N[C@@H]1C=CCC1 1857696374 XPJVOMPAEAYGMK-SNVBAGLBSA-N 242.282 1.266 0 50 BDAA CC(C)C(=O)N1CCC[C@@H](CCO)CC1 622729903 KBZDKILVFATAQO-LLVKDONJSA-N 213.321 1.654 0 50 BDAA C[C@H]1CCCN(Cc2cc[nH]n2)[C@H]1C(=O)O 424418437 NKOKVQBRNCMQDQ-WCBMZHEXSA-N 223.276 1.095 0 50 BDAA CN(Cc1ccoc1)C(=O)[C@@H]1CCCNCC1 534638545 LOAKSDNCTXGDRT-GFCCVEGCSA-N 236.315 1.628 0 50 BDAA CSC[C@@H](C)NC(=O)N1CC(F)C1 334685252 UNZJTUSEKXGRFY-ZCFIWIBFSA-N 206.286 1.101 0 50 BDAA COCc1nc(-c2cccnc2N(C)C)nn1C 2100483361 OFJJBCBJCIBXCH-UHFFFAOYSA-N 247.302 1.090 0 50 BDAA CCOC(=O)c1sc(NC(=O)CC)nc1C 118155 ARGNMISXQRRJMU-UHFFFAOYSA-N 242.300 1.977 0 50 BDAA COC[C@H](C)NCc1cccc(OC)c1OC 263778 MSEUQISSMRSQFO-JTQLQIEISA-N 239.315 1.828 0 50 BDAA COc1cccc(C(=O)N(C)C)c1OC 496406 UXHLGQIAZXCPPB-UHFFFAOYSA-N 209.245 1.406 0 50 BDAA O=C(O)[C@@H]1CCN(c2cccc(Cl)c2)C1=O 6863027 KDULWPXRFVQNQN-SECBINFHSA-N 239.658 1.778 0 50 BDAA O=c1cc(-c2ccc(F)cc2)[nH]c2ncnn12 100648854 JHQUANHDLFPUMK-UHFFFAOYSA-N 230.202 1.224 0 50 BDAA COc1cc(N[C@H](C)Cc2cc(C)n[nH]2)ncn1 65393852 GBMWYOXWPHKJBU-MRVPVSSYSA-N 247.302 1.560 0 50 BDAA Oc1cc2c(cc1-n1cnnc1)CCCC2 65395698 UOYKRPSCZCFPBZ-UHFFFAOYSA-N 215.256 1.852 0 50 BDAA CO[C@H]1CCCC[C@@H]1NC(=O)c1csnn1 266110794 HLUVSRJZFSMSHW-CBAPKCEASA-N 241.316 1.226 0 50 BDAA OC[C@@H](CNc1ncccc1F)[C@H]1CCOC1 280912936 HRPJZBVFXZKIFB-VHSXEESVSA-N 240.278 1.278 0 50 BDAA O=C(c1ccccc1)N1CCC2(CC1)OCCO2 153869 FDLWODUQUBESCB-UHFFFAOYSA-N 247.294 1.666 0 50 BDAA COCc1cc(CNc2nc(C)cc(C)n2)n[nH]1 32558307 XNTZYOSSDIRACL-UHFFFAOYSA-N 247.302 1.575 0 50 BDAA COc1c(C)cc(C)cc1CN1CC[C@H]1C(=O)O 215832649 IHZVICUZHYJTJR-LBPRGKRZSA-N 249.310 1.971 0 50 BDAA Cc1ccccc1[C@@H](C)NS(C)(=O)=O 70225025 XWPQNFFZYLVWJS-SECBINFHSA-N 213.302 1.605 0 50 BDAA O=C(O)c1c(C(F)(F)F)nc2n1CCCC2 217977684 GFBVWFUOBGFUMD-UHFFFAOYSA-N 234.177 1.936 0 50 BDAA CN1CCO[C@](Cc2ccccc2)(C(=O)O)C1 77010877 XDXYJPQBUFOPFJ-ZDUSSCGKSA-N 235.283 1.015 0 50 BDAA C[C@H]1C[C@H](C(=O)N2CC(OC(F)F)C2)CCO1 335676379 APXWMCFCYYXCKD-JGVFFNPUSA-N 249.257 1.252 0 50 BDAA C[C@]1(F)CCCN(C[C@H]2CCOC2)C1 336268728 HTKAGWQFCIBTJY-MNOVXSKESA-N 201.285 1.847 0 50 BDAA O=C(N=c1cc[nH]cc1)N[C@H]1CC[C@H](F)C1 336386866 DKJKYZMWBXPPAM-WPRPVWTQSA-N 223.251 1.516 0 50 BDAA Cc1nc(C)c(C(=O)N2C[C@H](C)N[C@@H](C)C2)o1 132724196 VTBBSXADTAJVPJ-YUMQZZPRSA-N 237.303 1.114 0 50 BDAA C[Sn](C)(C)c1ccccn1 195911828 HDWHGDDNMJOCCU-UHFFFAOYSA-N 241.910 1.627 0 50 BDAA O=C1CC[C@]2(CCCCO2)[C@@]12CCCO2 43763587 FQBKJJIZBVFVBO-VXGBXAGGSA-N 210.273 1.838 0 50 BDAA O=C(O)c1cc(C(=O)C(F)(F)F)c[nH]1 160798659 CNYWIHOEMYEBDC-UHFFFAOYSA-N 207.107 1.458 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@]2(C[C@@H]2C(=O)O)C1 91304513 QXRGGYBREHVBNA-PELKAZGASA-N 241.287 1.718 0 50 BDAA COC(=O)[C@@H]1CC[C@@H](N)c2ccccc21 238337056 NDOHETDKKALQLB-GHMZBOCLSA-N 205.257 1.737 0 50 BDAA CN(C)c1ncncc1NC(=O)CC(F)(F)F 150708900 INEOKSPSYYRQKD-UHFFFAOYSA-N 248.208 1.434 0 50 BDAA Cc1ccc(F)c(-c2nccn2CC(N)=O)c1 1940194829 VOFLQNBJJHQSDJ-UHFFFAOYSA-N 233.246 1.483 0 50 BDAA CC(C)(C)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 299878909 JYHCINVLUQHXKL-AXTSPUMRSA-N 219.284 1.592 0 50 BDAA Cc1cc(Br)ncc1C(N)=O 953047220 GDYGRRIQNGZLJQ-UHFFFAOYSA-N 215.050 1.251 0 50 BDAA Cc1n[nH]c(C)c1Cc1nc(-c2ccco2)n[nH]1 825109524 ZYVCNYZFHBHRMX-UHFFFAOYSA-N 243.270 1.995 0 50 BDAA C[C@]1(CNS(C)(=O)=O)CCOC2(CCC2)C1 1334020899 OFZBAWRXVWXHDQ-JTQLQIEISA-N 247.360 1.275 0 50 BDAA CC(C)C[C@H](O)C(=O)N(C)CC1(CO)CCC1 584892719 LPZKSZONCLWVQX-NSHDSACASA-N 243.347 1.014 0 50 BDAA COCCC(=O)c1nc(C2OCCO2)cs1 757125826 UIUIDIYMVVKTPZ-UHFFFAOYSA-N 243.284 1.408 0 50 BDAA CCOC(=O)[C@@H]1ON=C(c2ccccc2)O1 1565504847 RWSNSCBMVRAXBM-NSHDSACASA-N 221.212 1.284 0 50 BDAA CNC(=O)c1cccc2cc(O)ccc12 72319675 NCTCADPFOMVLRZ-UHFFFAOYSA-N 201.225 1.905 0 50 BDAA in-vitro O=Cc1ccc2ncc(Br)n2c1 76914414 PMCPYYAVCSERGH-UHFFFAOYSA-N 225.045 1.909 0 50 BDAA in-vitro O=C(N[C@H]1CCN2CCCC[C@@H]12)c1ccco1 222620739 FOXWULJUWSIXDG-QWRGUYRKSA-N 234.299 1.636 0 50 BDAA CN(CC1(N(C)C)CCC1)C(=O)c1cocn1 275604120 IMTZNDJILOMBCV-UHFFFAOYSA-N 237.303 1.231 0 50 BDAA CCOC(=O)c1cccnc1COC(C)=O 196356687 RJPQSDWNTJHWAV-UHFFFAOYSA-N 223.228 1.321 0 50 BDAA in-vitro C=CC(=O)NC[C@@H](OC)C1CCCCC1 695119078 KRKIVNXREHCLFJ-LLVKDONJSA-N 211.305 1.884 0 50 BDAA Nc1cc(-c2cnn(C3CC3)c2)ccn1 1241906717 NWCPDJXCDWLHEJ-UHFFFAOYSA-N 200.245 1.862 0 50 BDAA CC(C)N(C)C(=O)NC[C@H]1CN2CCC1CC2 1616035935 JHVBKZAQIOICDS-LBPRGKRZSA-N 239.363 1.378 0 50 BDAA O=C(Cc1ccc(F)cc1)NC[C@@H]1CCCO1 917606 RZJRHKVMSWZDKP-LBPRGKRZSA-N 237.274 1.663 0 50 BDAA CCOC(=O)c1cn2c(C)cccc2n1 337662 XPOOAFBBNVKPCQ-UHFFFAOYSA-N 204.229 1.819 0 50 BDAA in-vitro O=C(NCC1CCC(F)CC1)c1cnns1 647678336 DZOWWKHKIDSLHL-UHFFFAOYSA-N 243.307 1.796 0 50 BDAA OC[C@@H]1COc2cc(Cl)ccc2O1 17289475 LJINDSYFYHYUEU-SSDOTTSWSA-N 200.621 1.472 0 50 BDAA in-vitro O=C(O)c1cccc(Br)c1C(=O)O 20198570 OIGFNQRFPUUACU-UHFFFAOYSA-N 245.028 1.846 0 50 BDAA in-vitro CON(C)C(=O)c1cncc(Br)c1 32911328 YWTGVFDGOFXIPM-UHFFFAOYSA-N 245.076 1.478 0 50 BDAA in-vitro CC[C@@]12C[C@@H]1CN(C(=O)CCCn1cccn1)C2 1772806839 KOSHDHISSXGMMQ-OCCSQVGLSA-N 247.342 1.922 0 50 BDAA Cc1cc(C)c(NC(=O)[C@H]2CCCN2N)c(C)c1 19168476 JHLAKFULHVNYLW-GFCCVEGCSA-N 247.342 1.888 0 50 BDAA O=S(=O)(O)c1ccc2cccc(O)c2n1 1926655 QLJOSEUOQHDGTQ-UHFFFAOYSA-N 225.225 1.187 0 50 BDAA in-vitro CCOC(=O)[C@@H](CN)Cc1ccccc1 2511921 IIBVGXXBKONSOJ-LLVKDONJSA-N 207.273 1.367 0 50 BDAA in-vitro O=C(O)[C@@]1(n2ccnn2)CCCC(F)(F)CC1 1875280791 ZBUXBDBJDGOINM-SECBINFHSA-N 245.229 1.657 0 50 BDAA C=CC(=O)N=c1cc(-c2cccs2)o[nH]1 1875366599 PXNAOWMEYDNPMT-UHFFFAOYSA-N 220.253 1.950 0 50 BDAA Cc1cnc(CN2CC[C@@]3(CCNC3)C2)o1 257711056 SUVMYZFDKUPNPV-GFCCVEGCSA-N 221.304 1.168 0 50 BDAA COc1cc2ncnc(N)c2cc1OC 5511144 MGHPNHISKDKRJW-UHFFFAOYSA-N 205.217 1.229 0 50 BDAA in-vitro COc1ccc(NS(C)(=O)=O)cc1 291904 SPLQTGUKDMGUSV-UHFFFAOYSA-N 201.247 1.067 0 50 BDAA COC(=O)C[C@@H](N)c1cccc(OC)c1OC 4298881 CWCVHFKPNIHISS-SECBINFHSA-N 239.271 1.267 0 50 BDAA Cc1oc(C(=O)O)cc1CS[C@@H](C)C(=O)O 4851309 ZFVUVKOGJFBIOI-LURJTMIESA-N 244.268 1.993 0 50 BDAA O=S1(=O)C=C(Nc2ccccc2)CC1 100384625 BPLQOQXIOFGNSV-UHFFFAOYSA-N 209.270 1.758 0 50 BDAA Nc1ccc([C@@H](O)CN2CCCC2)cc1 9879384 VWLKWDUOBGQVFI-LBPRGKRZSA-N 206.289 1.398 0 50 BDAA NCCCNC(=O)O[C@H]1CC/C=C/CCC1 103690947 MMNVKTBTNQJBEE-GXFZAYBSSA-N 226.320 1.950 0 50 BDAA COC[C@@H]1C[C@H](O)CN1C(=O)OC(C)(C)C 116180452 FGGZZBDJYMUXDT-IUCAKERBSA-N 231.292 1.003 0 50 BDAA CN(C)C(=O)N1CCC[C@H](C(F)(F)F)C1 135867545 BSIFITRARIQKNM-ZETCQYMHSA-N 224.226 1.942 0 50 BDAA COc1ccccc1[C@@H]1OC(=O)C[C@@H]1C(=O)O 132590 LMMNYYZCVYAOOF-KWQFWETISA-N 236.223 1.384 0 50 BDAA biogenic O=C1NC(=O)[C@H](c2ccc(Cl)cc2)N1 1667937 VPZYKVWVBSWFFL-ZETCQYMHSA-N 210.620 1.221 0 50 BDAA CCOc1ccc(N2CCN(C3CC3)CC2)nn1 121897743 NIWHUCUCCOBLPC-UHFFFAOYSA-N 248.330 1.160 0 50 BDAA Cc1cccc(/C=C/C(=O)N2CCC[C@H]2CN)c1 237824662 AWTOKVNXMZVMGJ-NPQIQWPPSA-N 244.338 1.958 0 50 BDAA O=C(Cc1ccoc1)N1CCO[C@@H](CF)C1 335213251 HGCQMTGMTGKZDU-JTQLQIEISA-N 227.235 1.019 0 50 BDAA Cn1cccc1C(=O)N[C@@H]1CCC[C@@H]1C(=N)O 335505680 RQWYXFADOFLNNF-DTWKUNHWSA-N 235.287 1.459 0 50 BDAA O=C(O)CCc1c[nH]c2cccc(C(=O)O)c12 71773206 HWQSHMHVHBYOGG-UHFFFAOYSA-N 233.223 1.883 0 50 BDAA CC[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1N 82350206 NRDKNHCJVIZZSP-ZJUUUORDSA-N 228.336 1.981 0 50 BDAA COc1cc(Br)ncc1F 83285798 YALQJBZQRNNIMO-UHFFFAOYSA-N 206.014 1.992 0 50 BDAA COC(=O)[C@H]1NCCC[C@@H]1Cc1ccccc1 221030507 PNMRLUDWERIUSE-OLZOCXBDSA-N 233.311 1.770 0 50 BDAA COC(=O)CC1CCC2(CC1)OCCO2 84480076 WTSFUIKKIMELKH-UHFFFAOYSA-N 214.261 1.483 0 50 BDAA CC[C@H](O)Cn1ncnc1-c1c(C)noc1C 91664704 HFDNTJFORHWXJH-VIFPVBQESA-N 236.275 1.321 0 50 BDAA CC(C)=CC(=O)N1C[C@@H](C)[C@](O)(C(C)C)C1 91305771 SWFWLXUDLLXGIM-DGCLKSJQSA-N 225.332 1.818 0 50 BDAA CC(=O)Nc1cc(O)c(N)cc1Cl 145752283 CGJQWSVEWAEUTD-UHFFFAOYSA-N 200.625 1.586 0 50 BDAA COCCn1ccc(Br)cc1=O 255187404 DIGIWFMOFFHOCA-UHFFFAOYSA-N 232.077 1.257 0 50 BDAA COC(=O)Cc1ccc(F)c(F)c1OC 261100901 BVSYMQVYROVOIT-UHFFFAOYSA-N 216.183 1.689 0 50 BDAA c1ccc2c(c1)cnn2C1CCNCC1 50526042 AEODUXMQHQNEAM-UHFFFAOYSA-N 201.273 1.961 0 50 BDAA in-vitro CCCN1CCC(NC(=O)c2ccncc2)CC1 16604023 CKSKTRGPHVCKNC-UHFFFAOYSA-N 247.342 1.686 0 50 BDAA CN[C@@H](CO)c1cccc(-c2ccnn2C)c1 629697234 XMZFMPXETXJPSG-LBPRGKRZSA-N 231.299 1.340 0 50 BDAA O=C1CCC[C@H]2C1=NN[C@@H]2C(F)(F)F 1772715624 YRTCZUVWEJGVME-FFWSUHOLSA-N 206.167 1.246 0 50 BDAA CCc1ccc(CN2CCOC[C@H]2CO)cc1 168897309 AJWGGCYSJNIECD-CQSZACIVSA-N 235.327 1.442 0 50 BDAA CC(C)(C)OC(=O)N1C(=O)CC(=O)C1(C)C 100088913 WAXXNFZYMOMJPD-UHFFFAOYSA-N 227.260 1.502 0 50 BDAA in-vitro C[C@@H](N)CCC(=O)Nc1ccc2c(c1)CC(=O)N2 193190081 IPIDVQZVFFQRFX-MRVPVSSYSA-N 247.298 1.247 0 50 BDAA Cc1ccc(N2CC[C@H]3CCN(C)C[C@H]32)nn1 663782535 KXYITJMMJMWACY-VXGBXAGGSA-N 232.331 1.315 0 50 BDAA C/C(Cl)=C/C(=O)NCCc1ccccn1 585122388 ZCMXBTYJNMOJNZ-HJWRWDBZSA-N 224.691 1.883 0 50 BDAA COC(=O)c1cccnc1C(F)(F)F 40448332 GQUJMULWAYDZIW-UHFFFAOYSA-N 205.135 1.887 0 50 BDAA in-vitro CN(CCc1cn[nH]c1)C[C@H](O)c1cccnc1 1875291705 JBRMJSOBIWKELZ-ZDUSSCGKSA-N 246.314 1.013 0 50 BDAA CC[C@@H](C)[C@H](NC(C)=O)C1=N[C@H](C(C)C)CO1 1501018196 VIELCQAGMRHSBL-USWWRNFRSA-N 240.347 1.991 0 50 BDAA CN(C[C@H]1CCOC1)C(=O)[C@H](N)c1ccccc1 225485080 RYWXNYHJXBDBFY-DGCLKSJQSA-N 248.326 1.181 0 50 BDAA COc1cccc(N(C)Cc2nc(O)n[nH]2)c1 1857528528 MXVFICXQUBCYRR-UHFFFAOYSA-N 234.259 1.155 0 50 BDAA CCOc1cc(Nc2cnn(C)c2C)nc(C)n1 663707374 BPPIYUGSNNGZCN-UHFFFAOYSA-N 247.302 1.969 0 50 BDAA C[C@H](c1ccc(F)cc1F)N1CCNCC1 22125800 QHWJJNHMMZQNOF-SECBINFHSA-N 226.270 1.931 0 50 BDAA in-vitro Cc1ccc2c(c1C)OC[C@H]2NC(=O)[C@@H](C)N 261786050 JXUPZAKTWPINKV-MWLCHTKSSA-N 234.299 1.200 0 50 BDAA CC(C)n1ccc(C(=O)N2CCOC[C@@H]2C)n1 264914712 QPMMDHATMYDHRA-JTQLQIEISA-N 237.303 1.325 0 50 BDAA C1CC(c2nnc3n2CCSCC3)CCN1 1772808087 YWBWKEXBRZQENX-UHFFFAOYSA-N 238.360 1.034 0 50 BDAA CS(=O)(=O)NCCCc1ccc(Cl)cc1 13612802 JHQXJXHAAGKLSV-UHFFFAOYSA-N 247.747 1.822 0 50 BDAA CN1C(=O)/C(=C\Nc2ccccc2)N(C)C1=S 19798398 VJOYKVROIVVZTR-CSKARUKUSA-N 247.323 1.629 0 50 BDAA c1c[nH]c2ncc(C3CCNCC3)c-2c1 6059159 OUNKWLVIJBPPIF-UHFFFAOYSA-N 201.273 1.982 0 50 BDAA in-vitro CCOC(=O)c1csc([C@H]2CCCN2)n1 6403832 UKHLURZCGAUBCQ-SSDOTTSWSA-N 226.301 1.744 0 50 BDAA in-vitro Cc1nonc1NC(=O)[C@@H]1Cc2ccccc2O1 263948834 YBNDBIDDRYGYCP-JTQLQIEISA-N 245.238 1.320 0 50 BDAA O=C1NCC[C@@H]1CCOc1cc(F)cc(F)c1 864091372 UGWGJJUNNOCBGY-MRVPVSSYSA-N 241.237 1.870 0 50 BDAA Cc1cc(F)ccc1[C@@H](C)n1cc(CO)nn1 899736166 WGWMJINFQWIDGK-SECBINFHSA-N 235.262 1.827 0 50 BDAA Cc1cc(C(=O)N2CCC2)cc2nc[nH]c12 2325791537 MYMHXPKJDOTBHL-UHFFFAOYSA-N 215.256 1.717 0 50 BDAA C[C@@H](NC(=O)c1ccncc1)C(C)(F)F 335470790 MBLUKARNDXTRAK-SSDOTTSWSA-N 214.215 1.855 0 50 BDAA COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1C[C@H]1C 653645833 JZXKKULUWCHUGM-VXNVDRBHSA-N 249.266 1.988 0 50 BDAA Cc1cc(C(=O)NC2(C(=O)O)CC2)sc1C 203651142 IPKNXUJAQFRNKQ-UHFFFAOYSA-N 239.296 1.712 0 50 BDAA Cn1nc(CNC2CCOCC2)c2ccccc21 112342344 WRANQJDRIPBHBB-UHFFFAOYSA-N 245.326 1.842 0 50 BDAA O=c1ncn2c3c(cnc(Cl)c13)CC2 216193 LVXYISBCBKWTPE-UHFFFAOYSA-N 207.620 1.001 0 50 BDAA COC(=O)c1cc(C)n(-c2ccccc2)n1 347992 UXTASIYEIXYNJZ-UHFFFAOYSA-N 216.240 1.967 0 50 BDAA N[C@@H](Cc1cccc2ccccc12)C(=O)O 391807 OFYAYGJCPXRNBL-LBPRGKRZSA-N 215.252 1.794 0 50 BDAA in-vivo CCOC(=O)c1cc2ccc(OC)cc2oc1=O 499358 FWFVXBZXJKTVGL-UHFFFAOYSA-N 248.234 1.978 0 50 BDAA in-vivo CCO[P@](C)(=O)CN1CCC[C@H]1C(=O)OC 1227724 UUYDLJWVHSYLDB-FVMDXXJSSA-N 249.247 1.526 0 50 BDAA CCCNS(=O)(=O)c1ccc(C)cc1 1742032 FGTLUYQJKVPUHM-UHFFFAOYSA-N 213.302 1.683 0 50 BDAA COCCNC(=O)/C=C/c1ccccc1 2935596 CRUYFCDWMIKYSU-BQYQJAHWSA-N 205.257 1.462 0 50 BDAA Cc1ccc(CNC(=O)C(=O)NC(C)C)cc1 2959533 XZZHYIHXYUQQQY-UHFFFAOYSA-N 234.299 1.136 0 50 BDAA CCCCCC(=O)O[C@H]1CCS(=O)(=O)C1 4582869 XDVFOJCIPLANBV-VIFPVBQESA-N 234.317 1.297 0 50 BDAA COc1ccc2c(C[C@H](N)C(=O)O)c[nH]c2c1 6411841 ASMBUJRMSWTSLE-JTQLQIEISA-N 234.255 1.131 0 50 BDAA C[C@H]1CNCC[C@@H]1NC(=O)OC(C)(C)C 22130169 LHSNRJGZDUFKQT-IUCAKERBSA-N 214.309 1.509 0 50 BDAA O=C(Nc1nccnn1)c1ccc(F)cc1 135903729 PVWBWQWDTWNMNV-UHFFFAOYSA-N 218.191 1.263 0 50 BDAA CCCc1nc(C(=O)OCC)c(C(C)(C)O)[nH]1 21298029 KZBJJAFGNMRRHN-UHFFFAOYSA-N 240.303 1.766 0 50 BDAA in-vitro CO[C@@]1(C)CCCN(C(=O)C(C)(C)C(=O)O)C1 230280213 BXIIPYXBFICHDU-LBPRGKRZSA-N 243.303 1.125 0 50 BDAA Cc1nn(C)c(Br)c1C=O 214416328 HFAXDVYLKWBEHA-UHFFFAOYSA-N 203.039 1.304 0 50 BDAA NCC1(CC(=O)N[C@H]2C[C@@H]3C[C@@H]3C2)CC1 333561882 LBWQVIRWEXHKSN-ILWJIGKKSA-N 208.305 1.030 0 50 BDAA CC(C)[C@](C)(CC(=O)O)NC(=O)[C@@H]1CCOC1 263133489 XXNPZIVMWBXISC-SKDRFNHKSA-N 243.303 1.029 0 50 BDAA C[C@H]1CSC[C@H]1NC(=O)N1CC(F)C1 335976916 UTLQQGJBEQWJAN-POYBYMJQSA-N 218.297 1.101 0 50 BDAA O=C1CC[C@@H](CN2CCC3(CCC3)C2)CCN1 336191343 HXBCUFHLGYMYBV-GFCCVEGCSA-N 236.359 1.779 0 50 BDAA Cc1cc(N(C)C[C@H](C)C(=O)O)nc(C2CC2)n1 263548538 IYTKCURLPFULFK-QMMMGPOBSA-N 249.314 1.819 0 50 BDAA O=C(CC(F)(F)F)N1CC[C@H]2CC[C@@H](C1)N2 132901338 OCYLWLDJVOTFAA-SFYZADRCSA-N 236.237 1.292 0 50 BDAA Cc1noc(C)c1Cc1nc([C@H]2CCOC2)no1 96132089 OQMGKCPPVLPUQC-VIFPVBQESA-N 249.270 1.769 0 50 BDAA CNc1cc(-c2nc([C@H]3CCOC3)no2)ccn1 96180651 JTZZPCPSLPVSMS-VIFPVBQESA-N 246.270 1.677 0 50 BDAA CNC(=O)[C@H](C)CNc1nc(C)nc(C)c1C 91847268 MKTIXKOVCKUYME-SSDOTTSWSA-N 236.319 1.196 0 50 BDAA N[C@H]1COc2cc(Br)cc(F)c21 238643341 VKGYVOSAOJCKDK-LURJTMIESA-N 232.052 1.980 0 50 BDAA C[C@H]1CC2(C[C@@H](C)[C@@H]1CO)OCCO2 257356918 LCLRRODHUMQPOW-MYJAWHEDSA-N 200.278 1.404 0 50 BDAA CC1(C)CCC(=O)C[C@H]1N1CCCC1=O 725358876 CANRIAYTFGUADK-SNVBAGLBSA-N 209.289 1.757 0 50 BDAA COC(=O)c1ccc2c(c1)C[C@H]([C@@H](C)N)CO2 675063380 DWECNXLLMVUDKR-KCJUWKMLSA-N 235.283 1.372 0 50 BDAA Cc1ccncc1CNC(=O)NC[C@H]1CCOC1 1339837310 KXENMRKHHRHAFM-LLVKDONJSA-N 249.314 1.226 0 50 BDAA CCO[C@@H](CC)C(=O)Nc1ccns1 1353536133 FIBNTKBHBIPUQX-ZETCQYMHSA-N 214.290 1.897 0 50 BDAA NC(=O)[C@@H](c1ccccc1)N1CCCCC1 58346820 PPRXELUQRNIPDC-GFCCVEGCSA-N 218.300 1.699 0 50 BDAA in-vitro Cn1cc2cc(Br)cnc2n1 72194118 ZRYAFGDXXVYCKZ-UHFFFAOYSA-N 212.050 1.731 0 50 BDAA in-vitro Cc1cc(C(=O)N(C(C)C)[C@@H]2CCOC2)cnn1 408375500 OXRKBIDJGZRSEY-GFCCVEGCSA-N 249.314 1.425 0 50 BDAA Nc1nonc1-c1nc2cc(F)cc(F)c2[nH]1 163934854 GWRJJYNSTHJGCC-UHFFFAOYSA-N 237.169 1.473 0 50 BDAA C/C=C(\C)C(=O)N(CCC(=O)O)CC1CC1 222161334 VNGRLMWMWKEERB-YCRREMRBSA-N 225.288 1.666 0 50 BDAA Cc1ccc2ncc(O)c(C(=O)O)c2c1 79163369 FYSFKJSKEQONJW-UHFFFAOYSA-N 203.197 1.947 0 50 BDAA in-vitro C=CC(=O)N1CC[C@@H](CC(=O)O)C1(C)C 1776005776 GXLFUQIRKBLYGT-QMMMGPOBSA-N 211.261 1.274 0 50 BDAA CC(C)[C@H](N)CCN(C)C(=O)[C@@H]1C[C@@H]1C 195543021 VIYLABHZSHGBOL-HBNTYKKESA-N 212.337 1.474 0 50 BDAA CC(C)(C)OC(=O)NCCc1ocnc1C=O 689666290 PXDRSPVIKJDXCE-UHFFFAOYSA-N 240.259 1.554 0 50 BDAA CC(C)(C)c1ccc(CONC(=N)CO)cc1 585123054 SEIABFJYAMUHEI-UHFFFAOYSA-N 236.315 1.975 0 50 BDAA Oc1ccc2c(c1)CCOC21CCNCC1 1800410890 CZTXIZMOVLPWOB-UHFFFAOYSA-N 219.284 1.544 0 50 BDAA NC[C@@H](c1ccccc1Cl)N1CCOCC1 19261428 OJHPTRVTZGOWAO-LBPRGKRZSA-N 240.734 1.672 0 50 BDAA in-vivo CCOc1ccccc1/C=C/C(=O)NCC(=O)O 3062384 QNXVIRHVMNRQBY-BQYQJAHWSA-N 249.266 1.299 0 50 BDAA biogenic COC(CN(C)C(=O)c1cccc(C)c1)OC 2903387 LQNUWZOQDUXHQD-UHFFFAOYSA-N 237.299 1.686 0 50 BDAA COCCN1CC[C@](O)(C2CC2)[C@@H](C)C1 709982549 RMHWRZMNYCLXQE-CMPLNLGQSA-N 213.321 1.116 0 50 BDAA C=CC(=O)N1CC[C@H](Cc2ccncc2)C1 834392729 OUQQDJLLNMNPMB-GFCCVEGCSA-N 216.284 1.659 0 50 BDAA CC(C)(C)c1nc(CNC2CCOCC2)no1 119642662 YIBSWGCFLDYUBW-UHFFFAOYSA-N 239.319 1.636 0 50 BDAA COc1ccc(CN2CCC(N)CC2)cc1 11729470 JDACBLXRPFJSHT-UHFFFAOYSA-N 220.316 1.618 0 50 BDAA in-vitro C[C@@H]1CN(Cc2ccccn2)CC[C@H]1N 238854237 NAEAIOLWLQLRLN-ZYHUDNBSSA-N 205.305 1.251 0 50 BDAA in-vitro Cc1cnn(Cc2cccc(F)c2)c1N 19090111 ZZTPGCPCJPLFTI-UHFFFAOYSA-N 205.236 1.961 0 50 BDAA in-vitro COC(=O)[C@@H]1C[C@@H]1NC(=O)OCc1ccccc1 139879005 LDUAAHZTNAGKCO-MNOVXSKESA-N 249.266 1.474 0 50 BDAA CN1C[C@@H](CN2C[C@H]3CC=CC[C@H]3C2)CCC1=O 1775982397 UJYYABFLBRZCFT-MELADBBJSA-N 248.370 1.753 0 50 BDAA CCCN1CCC(NN2CCCCC2)CC1 19169497 HHYMBTJXQFMFIT-UHFFFAOYSA-N 225.380 1.851 0 50 BDAA CNC(=O)c1cccnc1NC[C@]1(C)CCCO1 152534180 NPHVHYMQRJXTDL-ZDUSSCGKSA-N 249.314 1.422 0 50 BDAA NCCNc1ccc(C(F)(F)F)cn1 2570231 PFGNVKSFFSSFEU-UHFFFAOYSA-N 205.183 1.471 0 50 BDAA in-vitro C[C@H]1CCC[C@@H](OCC(=O)N[C@@H](C)C(=O)O)C1 237582719 VQEPAFVKPQSPLT-LPEHRKFASA-N 243.303 1.171 0 50 BDAA CC(C)(C)n1cc(Cl)c(C(=O)O)n1 1857780686 DASFEAJBFJIHLE-UHFFFAOYSA-N 202.641 1.990 0 50 BDAA CCc1nccn1CCNC(=O)c1ncc(C)o1 1875282387 BJRWKDMRHRPPAI-UHFFFAOYSA-N 248.286 1.172 0 50 BDAA C=CC(=O)NCCOCc1cc(C2CC2)nn1C 1875376339 SYBIXJUOAFIYPY-UHFFFAOYSA-N 249.314 1.116 0 50 BDAA C[C@H](C(=O)O)N(C(=O)c1ccco1)C1CC1 261575741 JUVFODNUSLLBKT-SSDOTTSWSA-N 223.228 1.357 0 50 BDAA CCCCN1C(=O)[C@H]2CCC(=O)C[C@@H]2C1=O 100053822 MJPGYDKHGVVPDN-UWVGGRQHSA-N 223.272 1.141 0 50 BDAA C[C@H]1[C@H](O)CCCN1CC1CC(F)(F)C1 335376018 QEUARENZXVLZLC-WCBMZHEXSA-N 219.275 1.877 0 50 BDAA O=c1nc(C(F)(F)F)nc2ccccn12 203878 STYMQMTVIQOGDQ-UHFFFAOYSA-N 215.134 1.108 0 50 BDAA Nn1c(N2CCCCC2)nc2ccccc21 444816 YIJGMIKTIVEHOE-UHFFFAOYSA-N 216.288 1.740 0 50 BDAA Cc1ccc(C(=O)NCc2ccccn2)o1 483977 CUYYKDVUJRIQFP-UHFFFAOYSA-N 216.240 1.913 0 50 BDAA O=C(Nc1nc2ccccn2n1)[C@@H]1C[C@H]1C1CC1 133204407 QWKVPLMKTZTAAI-VHSXEESVSA-N 242.282 1.714 0 50 BDAA N=C(N)Nc1cccc(OC(F)(F)F)c1 52091882 UTCBWTGXQZWTTC-UHFFFAOYSA-N 219.166 1.891 0 50 BDAA O=C1NCCc2c1ccc(F)c2Br 307118548 QUKMUSBEHCAGOR-UHFFFAOYSA-N 244.063 1.874 0 50 BDAA C[C@@H]1CN(CC2CC(F)(F)C2)CCC1=O 307253126 UPSXTTOCAKBQAY-MRVPVSSYSA-N 217.259 1.943 0 50 BDAA OCCCNc1ccc(-c2ccccc2)nn1 20728429 QFTDSGZEQZXODO-UHFFFAOYSA-N 229.283 1.938 0 50 BDAA CC[C@H](NC(CO)CO)c1nc(C)c(C)s1 65398887 DFLAXTYUQPJCJT-JTQLQIEISA-N 244.360 1.154 0 50 BDAA CCOC(=O)[C@](C)(NC(=O)[C@H]1C[C@H]1C)C(C)C 252505330 LESZNAAFVTXFMM-GBIKHYSHSA-N 241.331 1.736 0 50 BDAA Nc1noc(N)c1Cc1c[nH]c2ccccc12 214081177 WPFPQCFUNRDCOC-UHFFFAOYSA-N 228.255 1.911 0 50 BDAA c1cn(Cc2nnc(C3CC3)n2C2CC2)nn1 329260686 YYTBXELVPHQKRZ-UHFFFAOYSA-N 230.275 1.130 0 50 BDAA CC[C@@H]1N=C(O)N(CC[C@H]2CCCCO2)C1=O 329782168 NTNFMNGABYFDKZ-ZJUUUORDSA-N 240.303 1.480 0 50 BDAA O=C(Nc1ccnnc1)N[C@H]1C[C@@H]2C[C@@H]2C1 333427249 SXBGUGVDRWSOJI-DIYOJNKTSA-N 218.260 1.397 0 50 BDAA CCOC(=O)COc1ccc(C(=O)C=O)cc1 71776728 ANWCSDHJLSRMED-UHFFFAOYSA-N 236.223 1.010 0 50 BDAA C[C@@H]1CCN(C(=O)CN)[C@@H]1c1cccc(F)c1 237429273 RVHOEYMLUPTPRB-RNCFNFMXSA-N 236.290 1.694 0 50 BDAA Cn1cncc1C(=O)NC1CC(C)(F)C1 334871486 HAOIXARETYJGIV-UHFFFAOYSA-N 211.240 1.041 0 50 BDAA Nc1cc(C[C@@H]2COc3ccccc3C2)ncn1 92019383 MVHDDYNOFSJPCR-SNVBAGLBSA-N 241.294 1.853 0 50 BDAA CS(=O)(=O)c1cnc(Cl)c(Cl)c1 141913329 CKEHZBXHXCACMG-UHFFFAOYSA-N 226.084 1.792 0 50 BDAA CCC[C@H]1CN(c2ncccn2)C[C@@H]1N 91943033 GPTZJDAWHCCFJS-UWVGGRQHSA-N 206.293 1.040 0 50 BDAA Cc1cnc(CO)c(Br)c1 299803836 GQTYTENOSKMHPQ-UHFFFAOYSA-N 202.051 1.645 0 50 BDAA in-vitro C[C@@H]1C[C@H](O)[C@@H]2CCCC[C@H]2S1(=O)=O 253570902 OFTANFWJNMMTQH-XFWSIPNHSA-N 218.318 1.113 0 50 BDAA N[C@H]1[C@H]2C[C@@H]3C(=O)N[C@@H]1[C@@H]3C21CCCCC1 601012559 MQOPIMNZUGACCY-UNQZSWDGSA-N 220.316 1.029 0 50 BDAA Cc1ccc2c(c1C)NC(=O)[C@H]1CCCN1C2=O 534644728 ATULHSCSWZKQFP-LLVKDONJSA-N 244.294 1.860 0 50 BDAA CC1(C)NCC[C@]12C(=O)Oc1ccccc12 261507083 FCJXMEDYNWARDN-ZDUSSCGKSA-N 217.268 1.615 0 50 BDAA CCn1nc(C)nc1[C@H]1CC[C@@H](OC)[C@H](N)C1 1940194763 NANMZAJZIHPFFO-HBNTYKKESA-N 238.335 1.216 0 50 BDAA CC(C)[C@H](NC(=O)C1CC1)c1ncon1 278641523 NZAHGOBAYQOYCP-QMMMGPOBSA-N 209.249 1.293 0 50 BDAA O=C(N[C@@H]1CCC[C@H]1O)c1ccccc1F 133976179 ZDRYMXKATKKFME-GHMZBOCLSA-N 223.247 1.469 0 50 BDAA CCCN(CC(=O)O)C(=O)Cc1cscn1 663024657 BPAKJDFYIXIQFP-UHFFFAOYSA-N 242.300 1.009 0 50 BDAA O=C(O)c1ccc(-n2ccc(C(=O)O)n2)cc1 197121552 PAUMWDAXVWCUOZ-UHFFFAOYSA-N 232.195 1.269 0 50 BDAA Cc1nc(C)c(CN2C[C@H](O)[C@@H](F)C2)s1 1615750761 QMZXANNBPULOIH-IUCAKERBSA-N 230.308 1.275 0 50 BDAA CCOc1cccc(Cn2nc(C)nc2C)n1 330850116 POIHAYYRFCQWGG-UHFFFAOYSA-N 232.287 1.737 0 50 BDAA Cc1nc[nH]c1CN(C)[C@H]1C[C@H]2C[C@@H](O)C[C@H]2C1 1704357820 XMGNEBQAATXPIB-MPZDIEGVSA-N 249.358 1.699 0 50 BDAA CCc1nc2ccccn2c1C(=O)OC 1775975742 KULZSNJYTBRTTN-UHFFFAOYSA-N 204.229 1.683 0 50 BDAA CC(=O)N1CCC[C@@H]1C(=O)Nc1ccc(C)cc1 5541608 RJJMNVWZCCBWOL-CYBMUJFWSA-N 246.310 1.944 0 50 BDAA CC(=O)OCc1ccccc1COC(C)=O 5438090 YNKVLCZAXFESIR-UHFFFAOYSA-N 222.240 1.813 0 50 BDAA CN(C)/C=C1\N=C(c2ccccc2F)OC1=O 12341607 GTDXDTGXSPQMAG-YFHOEESVSA-N 234.230 1.532 0 50 BDAA CN(C)[Sn](C)(C)C 169876512 HQFPMGPCIKGRON-UHFFFAOYSA-N 207.893 1.383 0 50 BDAA NCCN1C(=O)S/C(=C/c2cccnc2)C1=O 1448459 QLRQPVDPLMBXJA-RMKNXTFCSA-N 249.295 1.077 0 50 BDAA Cc1cccc(-c2nccn2[C@H](C)CO)n1 1875247118 XNQDFMCDBVYWBN-SNVBAGLBSA-N 217.272 1.807 0 50 BDAA Cc1nc2ccc(Cl)cn2c1C(=O)O 6667690 PGYYUAYGIWHUJA-UHFFFAOYSA-N 210.620 1.994 0 50 BDAA in-vitro O=c1[nH]cc(Br)cc1Cl 15684480 IPWYUROVLMVBGD-UHFFFAOYSA-N 208.442 1.791 0 50 BDAA in-vitro C=CC(=O)N1CCC[C@H]1C(C)(C)C(=O)O 1776006734 ZFYPUQWEVHOFJC-QMMMGPOBSA-N 211.261 1.274 0 50 BDAA O=C(N[C@H](C1CCC1)C1CC1)c1c[nH]nn1 325219442 PWTGJSINNJJFLN-SNVBAGLBSA-N 220.276 1.113 0 50 BDAA CC(C)N1CCN(C(=O)c2ccco2)CC1 115761 TXMGOTFVRYHLEO-UHFFFAOYSA-N 222.288 1.446 0 50 BDAA Cc1cc(C)nc(SCCN(C)C)n1 191579 MEYCPYGYJTXWQU-UHFFFAOYSA-N 211.334 1.747 0 50 BDAA CC1(C)OC(=O)C(Cc2ccco2)C(=O)O1 1571358 ODIYMZNWNQSSBX-UHFFFAOYSA-N 224.212 1.274 0 50 BDAA O=C(O)c1c(O)ccc(Br)c1O 2510861 GPCLJSXGFAOJQE-UHFFFAOYSA-N 233.017 1.559 0 50 BDAA in-vitro COc1ccccc1C(=O)O[C@H]1CCCN(C)C1 4803318 FOXBUUKKUYZFBW-NSHDSACASA-N 249.310 1.946 0 50 BDAA CN(C)C(=O)CCCCCCC(=O)N(C)C 4831266 OLJJVAJUHCXYHL-UHFFFAOYSA-N 228.336 1.503 0 50 BDAA C[C@H](O)CCc1nc2cc(N)ccc2n1C 6298741 WZUSJACFSYAJSQ-QMMMGPOBSA-N 219.288 1.469 0 50 BDAA Cc1ccc(-c2cc(=O)n3ncnc3[nH]2)cc1 100129733 QFSTVJDMMJKABS-UHFFFAOYSA-N 226.239 1.393 0 50 BDAA CCOCCc1nc(Cc2ccccc2)n[nH]1 65462081 FPTROQYKSLARPP-UHFFFAOYSA-N 231.299 1.975 0 50 BDAA CCS(=O)(=O)Nc1ccc2c(c1)CCC2 6699274 FHYNUPAOZGLZMK-UHFFFAOYSA-N 225.313 1.937 0 50 BDAA CN(C)c1ncc(Br)c(C(=O)O)n1 26439224 VXAFRZOSKKWZTI-UHFFFAOYSA-N 246.064 1.003 0 50 BDAA Cc1cc(C(N)=O)c(F)cc1Br 113214359 CDIILNNLSWGFCF-UHFFFAOYSA-N 232.052 1.996 0 50 BDAA NC(=O)C[C@@H]1CC(c2ccc(F)cc2)=NO1 34929306 KQSSQCJYNYZYDZ-VIFPVBQESA-N 222.219 1.194 0 50 BDAA CCC/C=C1\OC(=O)C2=C1CC[C@@H](O)[C@H]2O 31156177 DQNGMIQSXNGHOA-OBEBJBLMSA-N 224.256 1.039 0 50 BDAA biogenic,in-vitro COC[C@H](NC(=O)c1cccc(C)n1)C1CC1 151949830 MDJIXEWDQUJIPC-LBPRGKRZSA-N 234.299 1.545 0 50 BDAA CN(C(=O)CC(C)(F)F)[C@H]1CCSC1 334775031 BRSSVHAYCFZDLV-ZETCQYMHSA-N 223.288 1.996 0 50 BDAA CNC[C@@H](C)CNC(=O)c1ccc(C)o1 132670929 LCJJZSXDYUSVNV-MRVPVSSYSA-N 210.277 1.173 0 50 BDAA Nc1sc2ccc(Br)cc2[n+]1[O-] 40448936 KTVNYDWODUJVQK-UHFFFAOYSA-N 245.101 1.879 0 50 BDAA CCC(=O)N[C@@H]1COc2ccc(F)cc2C1 290517420 GAZANHKTKSDTGF-JTQLQIEISA-N 223.247 1.655 0 50 BDAA O=C1COCc2nc(Br)ccc21 238017583 SZDVPBGIBQSCDB-UHFFFAOYSA-N 228.045 1.557 0 50 BDAA Cc1cc(CN2C[C@H](C(C)C)[C@@H](N)C2)[nH]n1 92020808 OWCLOJZGEPHAMW-NEPJUHHUSA-N 222.336 1.133 0 50 BDAA CC(C)(C)OC(=O)NC1(CC(=O)O)CSC1 96024413 KXZGJYSWRVVWGE-UHFFFAOYSA-N 247.316 1.471 0 50 BDAA O=C(O)C[C@H]1[C@H]2CCC[C@@H](C2)C(=O)[C@@H]1C(=O)O 299872827 PBLRWYATHUBQQJ-AZQAYCESSA-N 240.255 1.167 0 50 BDAA C=CC(=O)N(C)Cc1cncc(OC)c1 700022874 WTHAPOYXYHJEMH-UHFFFAOYSA-N 206.245 1.235 0 50 BDAA CC(C)NC(=O)NCC1(N)CCC(F)(F)CC1 725254802 DAXJCSKGZBZEGD-UHFFFAOYSA-N 249.305 1.601 0 50 BDAA COC(=O)c1cc(Br)no1 44076441 DEZOJAAMBSHBIS-UHFFFAOYSA-N 205.995 1.224 0 50 BDAA in-vitro CC(C)COCCN1CCCN(C2CC2)CC1 241326134 LZMMFFPAJFVYSF-UHFFFAOYSA-N 240.391 1.829 0 50 BDAA CC(C)(C)[C@@H](N)[C@]1(O)CCCSC1 958528097 JLMOTGUMWHNTMY-SCZZXKLOSA-N 203.351 1.618 0 50 BDAA O=C1C2CCN(CC2)[C@H]1Cc1cccnc1 67961334 RDZRUHBKCNPOPR-LBPRGKRZSA-N 216.284 1.287 0 50 BDAA in-vitro COc1ccc(Cn2nc(C(=O)O)cc2C)cc1 71560433 QSLRSLIEJFJOOI-UHFFFAOYSA-N 246.266 1.947 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CCc2cn[nH]c2C1 72482104 XSHYMCSSTAWZOW-UHFFFAOYSA-N 223.276 1.703 0 50 BDAA in-vitro O=C(O)CCN[C@H]1CCc2cc(F)ccc21 166513836 FIZGJRPMZXGSLU-NSHDSACASA-N 223.247 1.877 0 50 BDAA CC(=O)c1ccc(N2CCNC2=O)cc1 86662539 LLSUMJMBUITJPA-UHFFFAOYSA-N 204.229 1.419 0 50 BDAA in-vitro Fc1cc(Cl)cnc1N1CCNCC1 86709934 XNTJOMFXUNRNSQ-UHFFFAOYSA-N 215.659 1.284 0 50 BDAA COC(=O)c1cn2ccnc(Cl)c2n1 95643206 ZOFNVAIUFSMHSC-UHFFFAOYSA-N 211.608 1.169 0 50 BDAA in-vitro COC(=O)[C@@H]1CCCN1Cc1ccccc1 96287654 NGJACAHAGMHHQT-LBPRGKRZSA-N 219.284 1.824 0 50 BDAA in-vitro COC[C@@H]1CCCCN1c1nc(C)ns1 408519699 RZAWGGLLNPGNCW-VIFPVBQESA-N 227.333 1.852 0 50 BDAA c1cc(CN[C@@H]2CCCN3CCCC[C@H]23)n[nH]1 655855155 DBESMMQDQGOTIH-CHWSQXEVSA-N 234.347 1.516 0 50 BDAA C=CC(=O)Nc1ccccc1CN1CCOCC1 791328169 JDDLNCXOFQMUBK-UHFFFAOYSA-N 246.310 1.643 0 50 BDAA O=C(O)C[C@H]1CN(Cc2ccccc2)CCO1 4202806 ZYXIOXNUKBMPQJ-LBPRGKRZSA-N 235.283 1.362 0 50 BDAA in-vitro Cc1ccc2nc(COCC(=O)O)[nH]c2c1 4384338 LUAQWCRZVCGWMT-UHFFFAOYSA-N 220.228 1.473 0 50 BDAA in-vitro CCOC(=O)COc1c(C)cc(N)cc1C 4710153 DLTDKKKHNQCGHJ-UHFFFAOYSA-N 223.272 1.828 0 50 BDAA in-vitro Nc1ccc(C(=O)O)cc1Br 1676251 BFIVZIVVJNFTIQ-UHFFFAOYSA-N 216.034 1.730 0 50 BDAA in-vitro CC(=O)N[C@@H](Cc1cc(F)ccc1F)C(=O)O 16696953 WJRDSRFBLPWNBZ-JTQLQIEISA-N 243.209 1.097 0 50 BDAA in-vitro Clc1ccc(CN2CCNCC2)s1 19737249 NPDBVJVCPISXFL-UHFFFAOYSA-N 216.737 1.807 0 50 BDAA in-vitro CCOC(=O)c1c(C)cc(C)nc1OC 34563245 WKRMWBOVHQQDLG-UHFFFAOYSA-N 209.245 1.884 0 50 BDAA in-vitro CC[C@]12C[C@H]1CN(CCn1cnnc1C)C2 1772803920 ALPLTPLSDCKAKY-NWDGAFQWSA-N 220.320 1.318 0 50 BDAA CCCCc1c(C)nc(NCC)[nH]c1=O 17061407 BBXXLROWFHWFQY-UHFFFAOYSA-N 209.293 1.853 0 50 BDAA in-vitro O=C(/C=C/c1ccc2c(c1)OCO2)n1cccn1 4613908 WCUCUVNYJPZGGU-HWKANZROSA-N 242.234 1.965 0 50 BDAA COc1ccc(Cc2noc(N)n2)cc1 66212 LMAPQGLRNAEMMZ-UHFFFAOYSA-N 205.217 1.251 0 50 BDAA Cc1cn(-c2nc(C)cc(Cl)n2)cn1 1875390129 OIGDIXJHNGYMHV-UHFFFAOYSA-N 208.652 1.933 0 50 BDAA CCC[C@@H]1NC(=O)C[C@@H]2CC3(CC3)CN2C1=O 1875311147 OLQALLDKVZTTRV-ZJUUUORDSA-N 236.315 1.056 0 50 BDAA CC(C)OCCC(=O)N1CCCC[C@H]1C(=O)O 136473183 DFEQCMLJSMLYRJ-JTQLQIEISA-N 243.303 1.267 0 50 BDAA CN(C[C@H](O)c1cccnc1)c1ncc(F)cn1 895935983 NFVYXARTLQEFJU-NSHDSACASA-N 248.261 1.181 0 50 BDAA O=C(O)c1ccc(C(=O)N(C2CC2)C2CC2)nc1 166172456 HLEGYUQFNJKXIS-UHFFFAOYSA-N 246.266 1.547 0 50 BDAA CCn1cc(CNc2nc(C)cc(C)n2)cn1 286200658 AYZOROTVKXFERK-UHFFFAOYSA-N 231.303 1.922 0 50 BDAA CC[C@H](C(=O)O)N1CC(=O)Nc2ccccc2C1 570740052 YILLVIGRQMJLPD-LLVKDONJSA-N 248.282 1.304 0 50 BDAA Cc1cc(C2CCC2)nc(N2CCCNCC2)n1 534664792 DNNPKIXXNQPUBZ-UHFFFAOYSA-N 246.358 1.852 0 50 BDAA CCC1(O)CN(C(=O)C(C)(C)C(F)F)C1 334588028 QOIFIZZJKMHWMA-UHFFFAOYSA-N 221.247 1.261 0 50 BDAA CC(=O)N1N=C(N)S[C@@H]1c1ccccc1 40096 FSUOZVHASSEDMX-SECBINFHSA-N 221.285 1.510 0 50 BDAA Cc1cc(=O)oc2ccc(OCC(=O)O)cc12 196344 NBDCLFDWCPWSQW-UHFFFAOYSA-N 234.207 1.565 0 50 BDAA Cc1cc(CO)c(C)n1-c1ccncc1 469692 XXODFKDTAKRVOE-UHFFFAOYSA-N 202.257 1.981 0 50 BDAA O=C(c1c(F)cccc1F)N1CCOCC1 346325 BMYZPMBQQKTEHE-UHFFFAOYSA-N 227.210 1.437 0 50 BDAA O=C(COc1ccccc1)Nc1ncccn1 438576 FZEPYFAZVQKULV-UHFFFAOYSA-N 229.239 1.494 0 50 BDAA CC(=O)NCCOc1cccc2cccnc12 3059085 KDINDFARRDVWAD-UHFFFAOYSA-N 230.267 1.750 0 50 BDAA O[C@H](C1=NCCN1)c1ccc(Cl)cc1 3199973 KLOAJGDBVFVYMH-VIFPVBQESA-N 210.664 1.375 0 50 BDAA O=C(O)C1[C@@H]2CC[C@H]3C(C(=O)O)[C@@H]3CC[C@@H]12 3897806 VFVZTBGESJUMCY-OUUZFZCISA-N 224.256 1.454 0 50 BDAA Cc1noc(-c2ccccc2OCC(=O)O)n1 4130260 DDAJFRMJQIHYRE-UHFFFAOYSA-N 234.211 1.508 0 50 BDAA C[C@H](NC(=O)C1CCNCC1)c1ccccc1 4725574 PJQBQLWAAJNUTO-NSHDSACASA-N 232.327 1.863 0 50 BDAA O=S(=O)(O)CC[n+]1csc2ccccc21 4831631 CYDLEYDZTPSFTB-UHFFFAOYSA-O 244.317 1.077 0 50 BDAA COC(=O)[C@H]1CCN(Cc2ccccc2)CC1=O 4946225 ZBQNYNWPYXTUTB-LBPRGKRZSA-N 247.294 1.251 0 50 BDAA CCOc1ccc2oc(=O)c(C(=O)NC)cc2c1 6743058 FTBXPKMIRABLAF-UHFFFAOYSA-N 247.250 1.551 0 50 BDAA CCN1CCC[C@@H]1CNc1cc(CN)nc(C)n1 67739806 WVKUJRGFMPCNHO-GFCCVEGCSA-N 249.362 1.140 0 50 BDAA Brc1ccc(CN2CCOCC2)o1 23281503 KNWZHIWPPIXAJQ-UHFFFAOYSA-N 246.104 1.874 0 50 BDAA NNc1nc2ccccc2nc1C(F)(F)F 1401734 NSDYZMHLSFGKGT-UHFFFAOYSA-N 228.177 1.934 0 50 BDAA CCOc1ccc(C(=O)O)nc1Br 5046336 NUJNGGDUMMRMFJ-UHFFFAOYSA-N 246.060 1.941 0 50 BDAA CCOC(=O)[C@H](CCC(C)C)C(=O)COC 72406656 XAHPVEPDQMEUEY-SNVBAGLBSA-N 230.304 1.817 0 50 BDAA O=C(Nc1cccnc1)[C@H]1CC[C@@H](C(=O)O)C1 236452975 PQBMVWLBQUERBG-DTWKUNHWSA-N 234.255 1.521 0 50 BDAA CCS(=O)(=O)N1CCC(F)(F)[C@H](C)C1 336624998 DSKGMCFVQZOLDM-SSDOTTSWSA-N 227.276 1.313 0 50 BDAA C[C@@H]1C[C@H](NC(=O)N2CCC=C(F)C2)CO1 335349099 DVVBDFPIOPZVFF-SCZZXKLOSA-N 228.267 1.433 0 50 BDAA O=C(O)/C=C/c1cccc(Br)n1 44201262 OWKKFIFFUTURMU-SNAWJCMRSA-N 228.045 1.942 0 50 BDAA COC(=O)[C@@H]1CC[C@H](N)c2ccccc21 238338635 NDOHETDKKALQLB-MNOVXSKESA-N 205.257 1.737 0 50 BDAA O=C(O)c1cnc(OCC(F)(F)F)c(F)c1 142901048 WPXNTAHLXSDDCZ-UHFFFAOYSA-N 239.124 1.860 0 50 BDAA CN(CCc1ncon1)C(=O)CCC(C)(C)C 426472740 LXRONOPMLBXKPR-UHFFFAOYSA-N 239.319 1.897 0 50 BDAA Cn1cncc1CN1CCC[C@](C)(F)C1 295958502 HPVBCQGGFSBOQY-NSHDSACASA-N 211.284 1.744 0 50 BDAA CCc1csc(CNC(=O)c2ccnnc2)n1 823543004 OJWSMHRENPITMO-UHFFFAOYSA-N 248.311 1.426 0 50 BDAA COC(C)(C)C(=O)N[C@@H](C)c1c(C)n[nH]c1C 584900889 VZMZQLPJNFLYOQ-ZETCQYMHSA-N 239.319 1.629 0 50 BDAA C=CC(=O)Nc1cc(C)cc(S(C)(=O)=O)c1 1335330051 DOTMMBBFGAKAEA-UHFFFAOYSA-N 239.296 1.523 0 50 BDAA Cc1ccc(OC[C@H]2CNC(=O)O2)cc1C 71773764 JLXQUPQQJIJRCC-LLVKDONJSA-N 221.256 1.791 0 50 BDAA in-vitro CC[C@H]1CC[C@@H](C)N1C(=O)CCS(C)(=O)=O 408093236 NVSPKTXGYZDLDL-ZJUUUORDSA-N 247.360 1.211 0 50 BDAA c1ccc(-n2cccn2)c(OC[C@H]2CO2)c1 218259296 QTABWCABPSARRJ-SNVBAGLBSA-N 216.240 1.650 0 50 BDAA CC(C)(C)CC(=O)OC[C@@]1(C)CNC(=O)C1 170609362 KKSGFDSJHGUESQ-GFCCVEGCSA-N 227.304 1.492 0 50 BDAA C[C@@H](O)C[C@H]1CCCN1c1ncccc1F 269831321 GBWNNUQEVDDGQJ-NXEZZACHSA-N 224.279 1.960 0 50 BDAA CC1(C)CN(Cc2cncc(F)c2)C[C@H]1O 280377404 FAJSVWVWCLURTE-LLVKDONJSA-N 224.279 1.423 0 50 BDAA CC[C@@](C)(CCO)NCc1nccn1C 166037039 ZCEREFXDOPLKLR-NSHDSACASA-N 211.309 1.061 0 50 BDAA Cc1nc(Br)oc1C(=O)O 84305946 PSVNMFHDKLSEMC-UHFFFAOYSA-N 205.995 1.444 0 50 BDAA in-vitro O=C([C@H]1CCC(F)(F)C1)N1CCC[C@H](O)C1 300866956 OWOLFRDCUKDJRH-IUCAKERBSA-N 233.258 1.405 0 50 BDAA COc1ncccc1C(=O)Nc1cnns1 189562685 ODTYYLMELQYQLA-UHFFFAOYSA-N 236.256 1.194 0 50 BDAA CCN1CCSC[C@@H]1c1cnn(C)c1 191180662 UHEINIHQTXNRDJ-SNVBAGLBSA-N 211.334 1.530 0 50 BDAA CSc1ccc(NC(=N)NC(=N)N)cc1 95918032 LBANSXIGKWQVAI-UHFFFAOYSA-N 223.305 1.238 0 50 BDAA CSC(C)(C)CN[C@@H](C)C[C@@H]1CC(=O)N1 1616029166 PKXOEEOOMPBUHJ-DTWKUNHWSA-N 230.377 1.385 0 50 BDAA Nc1cn(-c2ccccc2)nc1C(=O)O 39085329 YAAFWVJWMRAZOW-UHFFFAOYSA-N 203.201 1.153 0 50 BDAA in-vitro Cc1ncc(C)c(=N[C@H](C)c2ncccn2)[nH]1 1857529444 IAMBANAKFJVXAK-SECBINFHSA-N 229.287 1.478 0 50 BDAA CN(CCC[C@H]1CCCO1)Cc1ccnn1C 1529185084 JEFQFLIARCBOMO-ZDUSSCGKSA-N 237.347 1.811 0 50 BDAA Cc1cc(-c2nccn2C[C@H]2CCN(C)C2)n[nH]1 1875247880 SEVMRTPNJJYRJC-NSHDSACASA-N 245.330 1.533 0 50 BDAA CN1C(=O)C[C@H](C(=O)O)c2ccccc21 9953729 BCKRBJBCJOYSLP-QMMMGPOBSA-N 205.213 1.221 0 50 BDAA in-vitro CC(C)CO[C@H]1CCN(C(=O)c2ccnnc2)C1 132954497 YJVNLJBXPHCRND-LBPRGKRZSA-N 249.314 1.364 0 50 BDAA CSCCC(=O)N1C[C@H](C)[C@@](O)(C(C)C)C1 248195782 PJHWYUPEDNCEGJ-JQWIXIFHSA-N 245.388 1.605 0 50 BDAA O=C(O)c1ccc(CN2CCC(O)CC2)cc1 21520206 KYAKCEFHQBQOIA-UHFFFAOYSA-N 235.283 1.342 0 50 BDAA in-vitro O=S1(=O)CCN(c2ccc(Cl)cc2)CC1 21984658 IQIXFXLKPNFQGQ-UHFFFAOYSA-N 245.731 1.575 0 50 BDAA in-vitro C[C@@H](NC(=O)c1cccn1C)c1nccn1C 585113856 DQGJMNYIXVGVKZ-SECBINFHSA-N 232.287 1.250 0 50 BDAA CC1(C)[C@H]2CC[C@]13CS(=O)(=O)[N@@]1O[C@@]13C2 1857524351 GBBJBUGPGFNISJ-CPOMMVLXSA-N 229.301 1.100 0 50 BDAA CC(C)[C@@](C)(O)CNC(=O)[C@H]1O[C@H](C)C[C@@H]1C 407963727 DNWGJRFDEPNWHX-NOHGZBONSA-N 243.347 1.323 0 50 BDAA COC(=O)c1cnc(N2CCCC2)nc1C 8731935 LVZFFEYKLSDXFY-UHFFFAOYSA-N 221.260 1.172 0 50 BDAA in-vitro O=C(O)[C@H]1CCN(Cc2ccccc2)C1=O 11890604 XRKSEEMBEXHDLZ-JTQLQIEISA-N 219.240 1.120 0 50 BDAA in-vitro O=CN1CCN(Cc2cc(F)ccc2F)CC1 19609035 QIYZPLZMRJVEDR-UHFFFAOYSA-N 240.253 1.239 0 50 BDAA C[C@H](NCc1ccc(CN(C)C)cc1)C(=O)O 1875272479 VLOSEKFZFCLDDY-JTQLQIEISA-N 236.315 1.311 0 50 BDAA Cc1nsc(N[C@H](CO)C2CCCC2)n1 309071851 DZKUMWCUIHMLMC-SECBINFHSA-N 227.333 1.810 0 50 BDAA C[C@@H]1C[C@H](O)CN(c2ccc(F)cn2)C1 335241867 PTONGZXTOGJNNE-SCZZXKLOSA-N 210.252 1.428 0 50 BDAA Cc1cc(NC(=O)CCCC(=O)O)no1 100976 KGGKBNYGAAXOCS-UHFFFAOYSA-N 212.205 1.176 0 50 BDAA CCOC(=O)CSc1cn2c(n1)CCC2 241672 RBOMGFFUDVBESU-UHFFFAOYSA-N 226.301 1.485 0 50 BDAA CCCCC(=O)NC1=NC(=O)C(C)(C)S1 2859042 PSROICDWACHBIZ-UHFFFAOYSA-N 228.317 1.701 0 50 BDAA NNc1nc(-c2ccc(N)cc2)cs1 4245571 AKZHPJMVGQRYGX-UHFFFAOYSA-N 206.274 1.678 0 50 BDAA CC(C)OC[C@@H](O)CN1CCCCC1 4991169 CXKIBZQUUMGOCK-NSHDSACASA-N 201.310 1.258 0 50 BDAA CCCNC(=O)c1cccc(NC(C)=O)c1 9366405 AYXMLXXIEYJAIH-UHFFFAOYSA-N 220.272 1.785 0 50 BDAA c1cc(-n2ccnc2)cc(-n2cnnc2)c1 65507257 QJPXJZFGGZKABF-UHFFFAOYSA-N 211.228 1.453 0 50 BDAA CN(C)c1cc(NC(=O)c2cnccn2)ccn1 346923924 LEYUBLDANREICQ-UHFFFAOYSA-N 243.270 1.190 0 50 BDAA CCc1cnc(C)nc1N(C)Cc1nonc1C 65436126 QOTDTTQVFGHLDW-UHFFFAOYSA-N 247.302 1.675 0 50 BDAA COC(=O)c1cc(C(F)(F)F)cnc1N 66054389 OJQOTGQGUUMFLP-UHFFFAOYSA-N 220.150 1.469 0 50 BDAA C[C@@H](C1CC1)N(C)C(=O)NC1CCC(O)CC1 125207286 LTHRLLYZRYDNDV-GCVQQVDUSA-N 240.347 1.730 0 50 BDAA CC[C@@]1(C(=O)N(C)[C@@H]2CCSC2)CCCN1 128758314 SHZJQHOKHVQZOP-PWSUYJOCSA-N 242.388 1.483 0 50 BDAA Cc1noc(C(C)(C)NC(=O)Cc2ccoc2)n1 330576109 QJMPRWCVSQHWAV-UHFFFAOYSA-N 249.270 1.565 0 50 BDAA Cn1nc(C2CC2)c2c(C(=O)O)ccnc21 214922697 GBMWACMBADCBNH-UHFFFAOYSA-N 217.228 1.544 0 50 BDAA Cn1ccc(NC(=S)NCc2ccncc2)n1 6079743 PBDQAKGKZPLFHW-UHFFFAOYSA-N 247.327 1.302 0 50 BDAA O=C(CO)N[C@H]1CCC[C@H]1Cc1ccccc1 241170990 KDIKGCUZCIQHBM-STQMWFEESA-N 233.311 1.506 0 50 BDAA Cc1cccc(NCc2ccc(C(N)=O)o2)n1 157836501 UDPFQXOLVGPDGI-UHFFFAOYSA-N 231.255 1.694 0 50 BDAA C[C@@H]1CSC[C@@H]1NC(=O)CC(C)(F)F 336142285 WLMNPRXFILXEMX-RQJHMYQMSA-N 223.288 1.899 0 50 BDAA C[C@H](CN(C)C(=O)[C@]1(C)CC1(F)F)C(=O)O 263189972 LCPZARDCDPATOM-MUWHJKNJSA-N 235.230 1.211 0 50 BDAA COC(=O)c1c(Br)ccnc1F 86032328 ZTEAVFJYORJJMP-UHFFFAOYSA-N 234.024 1.770 0 50 BDAA CO[C@H](C(=O)NCC1(C)COC1)c1ccccc1 83520519 LVULIKYBCVRHJJ-LBPRGKRZSA-N 249.310 1.527 0 50 BDAA CCOC(=O)C(=O)[C@@H]1CCC(C)(C)CC1=O 142849965 PVDZUTCSPFWTCE-MRVPVSSYSA-N 226.272 1.514 0 50 BDAA O=C1COc2cnc(Br)cc2N1 148519842 JNJPDSJIBLTHIY-UHFFFAOYSA-N 229.033 1.175 0 50 BDAA CCC[C@@H](NC)C(=O)c1cccc2c1OCO2 95215391 VLOXGPWMPMAHSR-SNVBAGLBSA-N 235.283 1.986 0 50 BDAA in-vitro C[C@@H]1C[C@@H]1NC(=O)N[C@@H]1[C@H]2CCO[C@H]2C1(C)C 245305065 HYPLSVMFVWGXJU-KAMPLNKDSA-N 238.331 1.508 0 50 BDAA CNC(=O)C12CCC(N(C)C)(CC1)CC2 1875321731 SVLQPTIWBJBKFM-UHFFFAOYSA-N 210.321 1.387 0 50 BDAA COC(=O)[C@@H]1CCN1c1ccc(C(=O)O)s1 725345200 INHKEEQOPOBADE-LURJTMIESA-N 241.268 1.198 0 50 BDAA C=CC(=O)NCC1(S(C)(=O)=O)CCCCC1 1335868156 ZGNZGMJBZLYKOG-UHFFFAOYSA-N 245.344 1.036 0 50 BDAA C[C@@H]1C[C@@H]2CCCC[C@H]2N1CCS(C)(=O)=O 245343918 WLXQEAIAMZLKKI-GRYCIOLGSA-N 245.388 1.684 0 50 BDAA CC[C@H](C)N(CCO)Cc1cscn1 389270779 LPCKCWWKFJEBCS-VIFPVBQESA-N 214.334 1.736 0 50 BDAA CN(c1ncccc1F)[C@H]1CC[C@H](O)CC1 275881622 KYMKBILZOSKHFZ-MGCOHNPYSA-N 224.279 1.960 0 50 BDAA C[C@@H]1OCCC[C@H]1C(=O)N(C)Cc1ccncc1 191663477 IBZLMWQGEZSKAE-WCQYABFASA-N 248.326 1.855 0 50 BDAA COc1cccc(Cn2nnc(C3CC3)n2)n1 193602633 XNXXENSVEZCAPB-UHFFFAOYSA-N 231.259 1.002 0 50 BDAA CCO[C@H]1C[C@](NC(=O)OC)(C(=O)O)C1(C)C 905989350 BBUKFUJHQAKZTJ-CPCISQLKSA-N 245.275 1.001 0 50 BDAA Cc1cc(CC(=O)N[C@H]2CCO[C@H](C)C2)no1 408078086 AOYFQNCJRSFINQ-SCZZXKLOSA-N 238.287 1.209 0 50 BDAA CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)C2(N)CC2)C1 115082276 OKONIWHTBPRZFV-GXFFZTMASA-N 236.359 1.905 0 50 BDAA NC1CCN(C(=O)Nc2ccccc2)CC1 12505249 HNDPILCFPCXRSC-UHFFFAOYSA-N 219.288 1.642 0 50 BDAA in-vitro CN(c1ncnc2[nH]ccc12)C1CCC1 140502306 ZZGMVHYLPMNQPM-UHFFFAOYSA-N 202.261 1.947 0 50 BDAA C[C@@H]1CC[C@@H](CNC(=O)c2cn[nH]c2)C1 230505388 OYYYRMCDZVBESD-RKDXNWHRSA-N 207.277 1.576 0 50 BDAA COc1cccc(CSc2nnnn2C)c1 5748929 KCCMPAXMNZYBLR-UHFFFAOYSA-N 236.300 1.511 0 50 BDAA OC12C[C@H]3C[C@@H](C1)CC(n1cncn1)(C3)C2 16672125 YSLMWFWSLUIEOK-ZYANWLCNSA-N 219.288 1.318 0 50 BDAA Cc1cccc(C)c1OCCCN1CCNCC1 19728660 NYBYNSQDRDHPMS-UHFFFAOYSA-N 248.370 1.978 0 50 BDAA COC(=O)c1cc(=O)c2cc(F)ccc2o1 2511172 IWYHARNYXQFPOB-UHFFFAOYSA-N 222.171 1.719 0 50 BDAA in-vitro NCc1nnc2ccc(C(F)(F)F)cn12 4218913 CVLCFENWSHXLIH-UHFFFAOYSA-N 216.166 1.207 0 50 BDAA in-vitro CCCC(=O)Nc1cccc(S(N)(=O)=O)c1 4794885 NIBGTQAJWVDSRV-UHFFFAOYSA-N 242.300 1.073 0 50 BDAA COC(=O)CN1CCc2c([nH]c3ccccc23)C1 12647674 QVVKPCJAOVAHNN-UHFFFAOYSA-N 244.294 1.699 0 50 BDAA in-vitro C=CC(=O)N1[C@H]2C=C(c3nccn3C)C[C@H]1CC2 1776003492 SXRDGUHXJXCDNQ-VXGBXAGGSA-N 243.310 1.753 0 50 BDAA OC[C@@H]1CCCN1C[C@H]1CCCN1CC1CC1 252510973 CMYSWGZBOWGVBG-KGLIPLIRSA-N 238.375 1.318 0 50 BDAA CC(C)(C)n1cc(CNc2cnccn2)nn1 192152154 DXTMCXNXXWHSFN-UHFFFAOYSA-N 232.291 1.435 0 50 BDAA Cc1nnc(N2C[C@H]3C[C@@H](O)CC[C@H]3C2)nc1C 333325338 VENMMRYIBFOLGO-TUAOUCFPSA-N 248.330 1.086 0 50 BDAA Cc1cc(NCc2ccco2)c2nncn2n1 4775760 JPGRSYZFNHNXSK-UHFFFAOYSA-N 229.243 1.638 0 50 BDAA O=c1nc(-c2cn[nH]c2)[nH]c2cc(F)c(F)cc12 2325776344 BAGTWRBCROJVLU-UHFFFAOYSA-N 248.192 1.591 0 50 BDAA Cc1cc(-c2c[nH]c3nccc-3c2)c(O)nn1 2325824771 PSVQFBHRHITUFQ-UHFFFAOYSA-N 226.239 1.986 0 50 BDAA COc1ccc(Cl)cc1N1C(=O)C=CC1=O 102341 KRYUCWYKHXDVIC-UHFFFAOYSA-N 237.642 1.778 0 50 BDAA CCOC(=O)[C@@H](Cc1ccccc1)C(C)=O 163858 XDWQYMXQMNUWID-LBPRGKRZSA-N 220.268 1.997 0 50 BDAA endogenous,in-man O=C(O)CCCC(=O)Nc1ccc(Cl)cn1 367804 QOIFZZMLDLYEBJ-UHFFFAOYSA-N 242.662 1.928 0 50 BDAA O=C(NCc1ccco1)c1cnsn1 618716 OJJBPOTUEWJCEN-UHFFFAOYSA-N 209.230 1.061 0 50 BDAA CCCCCS[C@H](CC(=O)O)C(=O)O 1688379 HQYPQYPNUGRPSM-SSDOTTSWSA-N 220.290 1.838 0 50 BDAA Nc1cc(C(F)(F)F)ccc1S(=O)(=O)O 1728583 LHIOGENQCVAALC-UHFFFAOYSA-N 241.190 1.534 0 50 BDAA CCCCCNC(=O)C(=O)Nc1nccs1 2260148 GXISUAGNXFMATH-UHFFFAOYSA-N 241.316 1.388 0 50 BDAA C[C@H]1C(=O)N(C2CC2)Cc2nnc(C3CCC3)n21 2356159453 AWUIYAYNIYHAQA-QMMMGPOBSA-N 246.314 1.611 0 50 BDAA CCO[P@](=O)(O)COc1ccccc1O 3683984 OJXYDMCZTIEQHS-UHFFFAOYSA-N 232.172 1.950 0 50 BDAA N=c1ccn(CC(=O)c2ccccc2)cc1 106598255 YLDLCYKBJSTLDH-UHFFFAOYSA-N 212.252 1.850 0 50 BDAA Cn1ncc2nccc(Br)c21 307579514 VIBSLPWZDPAOPI-UHFFFAOYSA-N 212.050 1.731 0 50 BDAA CCn1c(Cc2ccc(OC)cc2)n[nH]c1=O 67673189 AKKQJTMSYNQRJB-UHFFFAOYSA-N 233.271 1.191 0 50 BDAA COC(=O)c1ccc(OC2CCNCC2)cc1 38285588 VKZCXEDITLJYNW-UHFFFAOYSA-N 235.283 1.604 0 50 BDAA CCOC(=O)N1C(=O)c2ccccc2C1=O 155869 VRHAQNTWKSVEEC-UHFFFAOYSA-N 219.196 1.439 0 50 BDAA biogenic,in-vitro O=C(O)C[C@H](c1ccccc1)N1CCOC1=O 36960932 YNSLINIWXMFCJF-SNVBAGLBSA-N 235.239 1.655 0 50 BDAA Cc1nc(C)c(C)c(NCCc2ncnn2C)n1 301674035 PLHOSLPBVLLZBE-UHFFFAOYSA-N 246.318 1.185 0 50 BDAA COC(=O)c1ccc(O)c(NC(=O)CC2CC2)c1 253424977 NGFPLXSJAHMWNI-UHFFFAOYSA-N 249.266 1.917 0 50 BDAA CC(C)(C)C1CC(N[C@H]2CCS(=O)(=O)C2)C1 334473895 KCJUIRHBTUVEEV-YVNMAJEFSA-N 245.388 1.588 0 50 BDAA Cc1ccc(C(=O)N2CCCC23CCC3)nn1 334635830 GOMJBUVTPKOCSB-UHFFFAOYSA-N 231.299 1.944 0 50 BDAA Cn1cnc(C(=O)N[C@H]2CC[C@H](F)C2)c1 335793839 KUUXVXRIOBRQQI-YUMQZZPRSA-N 211.240 1.041 0 50 BDAA Cc1cc(C[C@H](C)NC(=O)c2nc(C)c[nH]2)[nH]n1 219960105 ZFYNYNVRGBUUIA-ZETCQYMHSA-N 247.302 1.111 0 50 BDAA Cc1cc(C)c(-n2c[n+](C)c(C)n2)c(C)c1 71772030 GSPWZNIFLXSYHG-UHFFFAOYSA-N 216.308 1.930 0 50 BDAA OC[C@@H]1CCCN(Cc2ccccn2)C1 40434837 IISDRBUMWAGCNB-LLVKDONJSA-N 206.289 1.286 0 50 BDAA O=C(CCc1cccnc1)NC[C@@H]1CCOC1 41373561 MILFGJQEIAZIPI-LBPRGKRZSA-N 234.299 1.167 0 50 BDAA c1cn(Cc2cscn2)c([C@H]2CCCNC2)n1 96032255 FMVLRUKPJYLFKK-JTQLQIEISA-N 248.355 1.855 0 50 BDAA COc1ccc2c(c1)C1(CCOCC1)C(=O)N2 235031943 VLJITTNMMUJNMS-UHFFFAOYSA-N 233.267 1.696 0 50 BDAA CC(C)(C)OC(=O)NCC1CC(CN)C1 95630783 IJXVAVJJPSTQHE-UHFFFAOYSA-N 214.309 1.496 0 50 BDAA COC(=O)NCCCCN1[C@H](C)CC[C@H]1C 96027395 FWERZICOLISZGX-GHMZBOCLSA-N 228.336 1.995 0 50 BDAA CC(C)(C)N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C12CC2 248229235 KIEBMBPDIUBEFP-GWOFURMSSA-N 245.322 1.982 0 50 BDAA N[C@H]1CC[C@H](NC(=O)c2ccccc2F)CC1 255189803 SDTRWHJNXIIPAT-MGCOHNPYSA-N 236.290 1.825 0 50 BDAA CC1(C)C[C@H](NCC(C)(C)C(N)=O)C(C)(C)O1 183644244 OOXHQDWGHNNPMK-VIFPVBQESA-N 242.363 1.434 0 50 BDAA Cc1cnc(CN(CC(=O)O)CC(C)C)[nH]1 534656901 VMWLJNJPLFNJGK-UHFFFAOYSA-N 225.292 1.261 0 50 BDAA COCC1(C(=O)NCc2cc(C)ccn2)CCC1 293888479 BKXIBVPAPPIXIQ-UHFFFAOYSA-N 248.326 1.823 0 50 BDAA CN1CCCCC[C@@H]1C(=O)N1CCSCC1 823778648 OHFQDSFKIYQYLI-LLVKDONJSA-N 242.388 1.436 0 50 BDAA CC(C)C[C@H](N)c1cnc(C(=O)O)nc1 675069634 JNKMTYQGMHIVEG-QMMMGPOBSA-N 209.249 1.221 0 50 BDAA CCCc1cnc(N2CCC[C@@](C)(O)C2)nc1 670459267 IPTCXXVALWRLQZ-CYBMUJFWSA-N 235.331 1.780 0 50 BDAA Clc1nc(Cl)n([C@@H]2CCCO2)n1 49584921 ILQNPZBUICZSGH-BYPYZUCNSA-N 208.048 1.894 0 50 BDAA in-vitro O=C(O)[C@H]1CN(C(=O)c2cc[nH]c2)C[C@@H]1C1CC1 1565530359 CDQNTFXPHIQJHN-MNOVXSKESA-N 248.282 1.198 0 50 BDAA N[C@@H](c1cncnc1)C1(O)CCCCCCC1 958527731 FXWJJNKUFNJMFA-LBPRGKRZSA-N 235.331 1.952 0 50 BDAA NC(=O)c1cccc(OC[C@@H]2CCCO2)c1 78552589 ZTEZVESEEPKYCC-NSHDSACASA-N 221.256 1.343 0 50 BDAA in-vitro O=C(Cc1cncs1)NOCc1cccnc1 187500930 LSGOENZQIIWYGY-UHFFFAOYSA-N 249.295 1.329 0 50 BDAA CCN1CC(=O)N[C@H]1c1ccc2c(c1)CCO2 189873380 FJHDLUSVCRIPLV-CYBMUJFWSA-N 232.283 1.072 0 50 BDAA O=C1NCCCC[C@@H]1Nc1ncnc2cc[nH]c12 1772809100 MEXHCNGQBXWCOL-VIFPVBQESA-N 245.286 1.039 0 50 BDAA CCOC(=O)c1c(N)sc2c1CCN(C)C2 66623 BLLSMPCWRPCBDL-UHFFFAOYSA-N 240.328 1.495 0 50 BDAA in-vitro COc1cc(C(=O)O)cc2c1O[C@H](C)C2 7978521 FNGZHLBOFSICNM-ZCFIWIBFSA-N 208.213 1.717 0 50 BDAA in-vitro Cc1nccn1CCCN1C[C@@H]2C[C@]2(C)C1 1772807133 JKQZIWWBMRGITD-QWHCGFSZSA-N 219.332 1.923 0 50 BDAA CC[C@H]1COCc2nnc(-c3cnc(C)nc3)n21 1772808055 GCMLPPGKJIOHEM-JTQLQIEISA-N 245.286 1.525 0 50 BDAA CN(CCO)c1ncnc2sccc12 5944172 AMPBDXUICPXLLP-UHFFFAOYSA-N 209.274 1.120 0 50 BDAA Cc1n(Cc2ccc(F)cc2)cc[n+]1C 15636493 WAOROAPPBCSTEO-UHFFFAOYSA-N 205.256 1.808 0 50 BDAA C[C@@H]1CCCCN1c1ccc(C(N)=O)cc1N 19094027 BKZDWTZMQYSIDZ-SECBINFHSA-N 233.315 1.747 0 50 BDAA CN(C)CCN(C)Cc1ccc(F)cc1 19606566 CIGIVGXIVPFUAV-UHFFFAOYSA-N 210.296 1.819 0 50 BDAA CC(C)(C)C(=O)N1CCC[C@@H](C(=O)O)C1 11891240 UPRYOSPWSCDFEL-MRVPVSSYSA-N 213.277 1.356 0 50 BDAA in-vitro O=C(O)c1cn2cccc(Br)c2n1 36243554 OREYKECANVXONJ-UHFFFAOYSA-N 241.044 1.795 0 50 BDAA in-vitro CON(C)C(=O)c1nc2cnccc2s1 816810953 HFMBUOCXKATYDI-UHFFFAOYSA-N 223.257 1.325 0 50 BDAA Cc1nc(O)cc(C(=O)N[C@H]2CC[C@H](C)CC2)n1 1875340192 PWIWSNJDLVHWNB-CZMCAQCFSA-N 249.314 1.799 0 50 BDAA C=CC(=O)N[C@@H](C)[C@@H](O)C1CCCCC1 1875368952 SYQZXVFPBVFUMU-JOYOIKCWSA-N 211.305 1.618 0 50 BDAA C[C@H]1CN(CC(=O)NC2CCCC2)[C@@H](C)CO1 249063477 RXYZZDRNWCFDCD-QWRGUYRKSA-N 240.347 1.154 0 50 BDAA C=CC(=O)NC[C@H]1CCCC2(CCC2)[C@@H]1O 1776005939 QSVLDSKKLBROTB-ZYHUDNBSSA-N 223.316 1.620 0 50 BDAA Nc1cc(C(=O)O)c(Br)cn1 39953661 JJJKKHUIIDAXKW-UHFFFAOYSA-N 217.022 1.125 0 50 BDAA in-vitro CNC[C@H]1CCCN(c2ncnc3[nH]ccc23)C1 420115950 FVDKDMAKDWTFIN-SNVBAGLBSA-N 245.330 1.394 0 50 BDAA O=c1c2cn3c(c2cnn1C1CC1)CCCC3 2325770574 BATMTVWOYGIYEI-UHFFFAOYSA-N 229.283 1.869 0 50 BDAA COC(=O)COc1cc(C)nc(SC)n1 88296 JFJRDVCLSIZCQL-UHFFFAOYSA-N 228.273 1.059 0 50 BDAA O=C(O)[C@@H]1CCCC[C@H]1C(=O)N1CCCCC1 340613 HNJPLFABNAMDGK-GHMZBOCLSA-N 239.315 1.890 0 50 BDAA COc1ccc(CCNC(=O)C2CC2)cc1OC 437318 QPBWHEBUYQQIJN-UHFFFAOYSA-N 249.310 1.773 0 50 BDAA CCC(CC)[C@@H]1N[C@@H](C(=O)O)CS1 1567148 HHUQBDKRKKAATQ-HTQZYQBOSA-N 203.307 1.538 0 50 BDAA COC(=O)N[C@@H](OC)C(Cl)(Cl)Cl 2141128 BSQNJSAFJCDMLT-VKHMYHEASA-N 236.482 1.685 0 50 BDAA COCCOc1nc2ccccc2nc1C 2255784 WOGACAXFGZVHSK-UHFFFAOYSA-N 218.256 1.963 0 50 BDAA Cn1cc(C(=O)C(=O)NC2CC2)c2ccccc21 4414674 DHQAPUAHSJQSIN-UHFFFAOYSA-N 242.278 1.640 0 50 BDAA CC(C)(C)c1nn(Cc2ccccn2)c(=O)o1 225473988 VBYYHPZOTKFPNW-UHFFFAOYSA-N 233.271 1.577 0 50 BDAA CCOc1ccc(-n2c(C)cc(=O)[nH]c2=O)cc1 9927727 MLDJLUHRMHTZHE-UHFFFAOYSA-N 246.266 1.233 0 50 BDAA Cc1ccc(OCCNCCCN)c(C)c1 20167040 LBHLEBIXWIRXGA-UHFFFAOYSA-N 222.332 1.621 0 50 BDAA O=C1Nc2ccccc2[C@@H]1C1CCNCC1 39392508 AQEMSEIARDSIFX-LBPRGKRZSA-N 216.284 1.722 0 50 BDAA Cc1cc(-c2ncc[nH]2)c(C)n1-n1cnnc1 67934432 DRBDNELJPCUBLQ-UHFFFAOYSA-N 228.259 1.398 0 50 BDAA NS(=O)(=O)CCc1cccc(Cl)c1 140940615 VTMOYSKJFQMCMR-UHFFFAOYSA-N 219.693 1.171 0 50 BDAA in-vitro CCc1cc(N[C@H]2CCC[C@H]2O)n2nccc2n1 72481076 OHQJKAQWCDSMOS-WDEREUQCSA-N 246.314 1.617 0 50 BDAA COC(=O)c1c(F)c(N)cc(Cl)c1F 215585863 GPOLXVXWRLYYJZ-UHFFFAOYSA-N 221.590 1.987 0 50 BDAA CCOC(=O)CCN1C[C@@H](C)C[C@@H](C)C1 36667738 IDIXQDLEKMHRAK-PHIMTYICSA-N 213.321 1.918 0 50 BDAA C/C=C(\C)C(=O)N(C)CC[C@@H](N)C(C)C 381402849 QMHQBTYYAIEVLZ-CDCCAWJDSA-N 212.337 1.784 0 50 BDAA CC(C)(C)OC(=O)Nc1nc(CN)cs1 199464527 SEKNAIFIARYMTJ-UHFFFAOYSA-N 229.305 1.949 0 50 BDAA C[C@]1(F)CCCN(Cc2cncnc2)C1 296127128 UDWFDIXXXUUVKE-NSHDSACASA-N 209.268 1.801 0 50 BDAA C[C@@H]1C[C@H](N[C@H]2CCN3CCCC[C@H]23)CN1C 252120090 KSFQVCUTJFMEDY-ZOBORPQBSA-N 237.391 1.295 0 50 BDAA CC(C)C(=O)N1CCC(Nc2cnccn2)CC1 298440675 QUGMLFWRFPFVMB-UHFFFAOYSA-N 248.330 1.536 0 50 BDAA O=c1c2ccc(F)cc2ncn1[C@@H]1CCCNC1 258004814 APGSYLJHGWBDBI-SNVBAGLBSA-N 247.273 1.460 0 50 BDAA CCCS(=O)(=O)N[C@H](C)c1ncc(C)[nH]1 534574490 LLYUBTHKCATOIX-MRVPVSSYSA-N 231.321 1.109 0 50 BDAA NC[C@@H]1Cc2c(F)ccc(-c3ncccn3)c2O1 299776384 KGKIHKJIRGXVFP-QMMMGPOBSA-N 245.257 1.545 0 50 BDAA O=C(NC1CC(F)(F)C1)c1cccnc1O 277507491 JOUSKJWMKYVXLI-UHFFFAOYSA-N 228.198 1.315 0 50 BDAA Brc1cncc(OC2COC2)n1 1565504721 KKBHAHZGKZKOMI-UHFFFAOYSA-N 231.049 1.017 0 50 BDAA Cc1c(CN(C[C@H]2CCCN2)C2CC2)cnn1C 305729395 PTBJYUXRWCIAQT-CYBMUJFWSA-N 248.374 1.445 0 50 BDAA O=C(NOc1ccccc1)C1CCOCC1 408516196 XRTYZELWAJTQAU-UHFFFAOYSA-N 221.256 1.523 0 50 BDAA COC(=O)[C@]1(F)CCN(C(=O)OC(C)(C)C)C1 95707362 WJXDMHSZPKIZKP-NSHDSACASA-N 247.266 1.509 0 50 BDAA in-vitro COCCCC(=O)N(C[C@H]1CCCN1)C1CC1 186545906 SKWQNDZSRRKOJU-LLVKDONJSA-N 240.347 1.156 0 50 BDAA O=C(NOC1CCOCC1)C1SCCS1 775247375 GWBDWVSWOHLUDT-UHFFFAOYSA-N 249.357 1.019 0 50 BDAA C[C@@H](O)Cc1cn(CCc2ccc(F)cc2)nn1 1875282275 VWQFVIDCKCMOMC-SNVBAGLBSA-N 249.289 1.583 0 50 BDAA C[C@@H]1C[C@H]1C(=O)COC(=O)c1cccc(O)n1 909289655 IAWPLWCRRVWZKI-HTQZYQBOSA-N 235.239 1.169 0 50 BDAA CN(C)[C@@H]1CCCCN(Cc2ccnn2C)C1 1529145577 CYYBCTDODCZBMM-GFCCVEGCSA-N 236.363 1.336 0 50 BDAA Cn1cncc1I 1095289 DPUVICGLBCCTDM-UHFFFAOYSA-N 208.002 1.025 0 50 BDAA in-vitro Cc1c(C(=O)O)sc2ncnc(O)c12 8914169 CYNGLBSDKJIAOD-UHFFFAOYSA-N 210.214 1.404 0 50 BDAA in-vitro CCN=c1[nH]c(Cl)ncc1/C=C/C(=O)O 379850203 IUDDRJFCKDRQBW-ONEGZZNKSA-N 227.651 1.082 0 50 BDAA C=CC(=O)N1CC[C@@H](c2nc(C)cs2)C1 1120553503 BYXCZWMTZHMOCN-SECBINFHSA-N 222.313 1.953 0 50 BDAA O=c1oc2ccccc2c2nsnc12 12341338 RPLSOLJFWAWWJA-UHFFFAOYSA-N 204.210 1.798 0 50 BDAA C=CC(=O)N[C@H]1C[C@@]1(F)c1ccccc1 863970612 ORIJTPWEUSWVAG-CMPLNLGQSA-N 205.232 1.926 0 50 BDAA C[C@H](NC(=O)CCc1ccccc1)C(=O)O 11888921 WHQOVJKEOBDJIV-VIFPVBQESA-N 221.256 1.209 0 50 BDAA NCC1CCN(Cc2cccc(F)c2)CC1 11889002 UMRYEROXGGYCBP-UHFFFAOYSA-N 222.307 1.996 0 50 BDAA O[C@@H]1CCN(CCCc2ccsc2)C1 19940149 UBPAKIJNGDJPMD-LLVKDONJSA-N 211.330 1.747 0 50 BDAA CC(=O)N(C)CCn1cnc2ccccc21 1857708733 LCWIDBJCSUMKLZ-UHFFFAOYSA-N 217.272 1.515 0 50 BDAA C[C@@H](NC(=O)c1ccccc1Cl)C(=O)O 114833 SFHWUYGTNAGDHT-ZCFIWIBFSA-N 227.647 1.543 0 50 BDAA in-vitro CCCNS(=O)(=O)c1cc(F)ccc1OC 6747520 MUYCIWUZYMDCGL-UHFFFAOYSA-N 247.291 1.523 0 50 BDAA C=CC(=O)N1CCCC[C@@H]1C(F)(F)C(=O)O 1875369857 MKEUENCSQNGMLS-SSDOTTSWSA-N 233.214 1.273 0 50 BDAA CCCCN(CC)CCCc1nn[nH]n1 1875330931 IRKHBKOHKPFOCA-UHFFFAOYSA-N 211.313 1.254 0 50 BDAA C=CC(=O)N1CCC[C@H]2c3[nH]c(C)nc3CC[C@H]21 1776006917 ZMXYAKIRWOHUPL-ZYHUDNBSSA-N 245.326 1.925 0 50 BDAA C[C@H]1C[C@@H](CO)CN(c2ccc(F)cn2)C1 335569095 PSEBQGYUDBMLSQ-VHSXEESVSA-N 224.279 1.675 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@@H](O)CC12COC2 953115775 RXGUZTSJQKFMMA-SECBINFHSA-N 243.303 1.147 0 50 BDAA CCCC(=O)Nc1nnc(COC)s1 149465 UXSFRORMVLYBGN-UHFFFAOYSA-N 215.278 1.423 0 50 BDAA OC[C@@H]1CCCN1Cc1ccc(F)cc1F 214821 SFMPNBAKYNPUBJ-NSHDSACASA-N 227.254 1.922 0 50 BDAA COc1ccccc1NC(=O)c1cc[n+]([O-])cc1 283892 IBNHZCMPMJDDIY-UHFFFAOYSA-N 244.250 1.581 0 50 BDAA O=C1CCC(=O)N1CCc1ccccc1 399456 KOGPFMVYUQPAHE-UHFFFAOYSA-N 203.241 1.378 0 50 BDAA CCCNCP(=O)(O)CNCCC 2478643 LVSDZROQEUIMPO-UHFFFAOYSA-N 208.242 1.171 0 50 BDAA CCOC(=O)CC(=O)COc1ccc(C)cc1 2559652 PBWPSCVENUICHD-UHFFFAOYSA-N 236.267 1.896 0 50 BDAA N[C@H](C(=O)O)c1ccc(C(F)(F)F)cc1 4202370 FANMQHUKZBBELZ-ZETCQYMHSA-N 219.162 1.790 0 50 BDAA biogenic CNCC(=O)NC12CC3CC(CC(C3)C1)C2 4258043 SHXKRMMITDEQSE-UHFFFAOYSA-N 222.332 1.291 0 50 BDAA CCCCNC(=O)CN1CCSCC1(C)C 225571752 HXUHWUFXQCIBRJ-UHFFFAOYSA-N 244.404 1.730 0 50 BDAA CCOc1ccccc1NC(=S)NN 26513949 RWSTWHYDBKQKHP-UHFFFAOYSA-N 211.290 1.245 0 50 BDAA CC[C@@H](Nc1ccc2[nH]c(=O)[nH]c2c1)C(=O)OC 134923512 ZCXHXUXGTIKZTG-MRVPVSSYSA-N 249.270 1.220 0 50 BDAA Fc1ccc(-n2cnnc2Cn2cccn2)cc1 67650793 ZZRCYTJQDKNGIV-UHFFFAOYSA-N 243.245 1.651 0 50 BDAA O=C(O)C1(O)c2ccccc2-c2ccccc21 43476 GXAMYUGOODKVRM-UHFFFAOYSA-N 226.231 1.988 0 50 BDAA biogenic,in-vitro CC[C@@]1(C2=NCCN2)Cc2ccccc2O1 2748 RATZLMXRALDSJW-ZDUSSCGKSA-N 216.284 1.772 0 50 BDAA biogenic,world Cc1c(CN2CCN3CCCC[C@@H]3C2)cnn1C 215025078 RJJWRYWZCYGATG-CQSZACIVSA-N 248.374 1.399 0 50 BDAA COC(=O)c1cnn2c(C(F)F)cc(C)nc12 2777674 ACAIUUPTGCAYEK-UHFFFAOYSA-N 241.197 1.762 0 50 BDAA CSC[C@H](C)NC(=O)NC[C@H]1CCC[C@H]1O 252680349 ZLUHECXPFHXZGF-IVZWLZJFSA-N 246.376 1.198 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@H]([C@H](F)C(=O)O)C1 258147874 ZTDXVQFLZHPSJK-YUMQZZPRSA-N 247.266 1.666 0 50 BDAA COc1c(NC(C)=O)ccc(F)c1F 38537125 CJLCHARFRZFTNX-UHFFFAOYSA-N 201.172 1.932 0 50 BDAA Cc1oncc1C(=O)NCCCc1cnn(C)c1 218971140 YQCZUEFUFDDYRP-UHFFFAOYSA-N 248.286 1.079 0 50 BDAA O=C(NCC[C@@H]1CCCN1)c1cccn1C1CC1 97594853 KTLFQRDWNXFFTK-NSHDSACASA-N 247.342 1.695 0 50 BDAA CC1(C)CN(Cc2ncccn2)CC[C@]1(C)O 91794206 YBLRIWUFGSGUTR-ZDUSSCGKSA-N 235.331 1.460 0 50 BDAA OCc1ccc(-c2nc([C@H]3CCOC3)no2)cc1 96132186 DKYREZIHDMDWKI-NSHDSACASA-N 246.266 1.733 0 50 BDAA CN(C)C(=O)[C@@H]1CC[C@]2(C)C(=O)OC[C@]12C 247942783 AHVKXLPTERWKFB-XXILOJSOSA-N 225.288 1.054 0 50 BDAA Cn1nncc1CCc1ccc(F)cc1 2325871546 PUMIJYKRGJBJCM-UHFFFAOYSA-N 205.236 1.739 0 50 BDAA COc1ccc2c(c1)OC[C@@H](C(=O)O)C2 47843781 SVDWMRTZSYORGU-QMMMGPOBSA-N 208.213 1.331 0 50 BDAA in-vitro O=C(O)[C@H]1CCCN1c1ncnc2ccccc12 53943909 GFUFVXIKRWWWKO-LLVKDONJSA-N 243.266 1.683 0 50 BDAA in-vitro COC(=O)[C@@]1(C)CCc2ccccc2C1=O 71372454 FNKMQHVHFCYAFM-ZDUSSCGKSA-N 218.252 1.995 0 50 BDAA in-vitro Cc1cccc2nc(Br)nn12 71863927 IKRRVZLUGWRABG-UHFFFAOYSA-N 212.050 1.800 0 50 BDAA in-vitro CCn1cc(CNC(=O)c2cncc(F)c2)cn1 268293839 VVRWUBOWSYECHU-UHFFFAOYSA-N 248.261 1.367 0 50 BDAA Cc1nc(-c2cccc(CC(=O)O)c2)n(C)n1 1875243341 CKCOMPIIXPHLHG-UHFFFAOYSA-N 231.255 1.418 0 50 BDAA c1ccc(-c2nccn2CCc2cc[nH]n2)nc1 1875241382 VVDHTABVZQIWJG-UHFFFAOYSA-N 239.282 1.911 0 50 BDAA CCOC(=O)c1ccc(C(=O)OCC)nc1 330756 AFWWHZBUQWEDLS-UHFFFAOYSA-N 223.228 1.435 0 50 BDAA in-vitro CCOC(=O)c1cnc2ccc(C)cn2c1=O 1583649 LVRKSDQLEQQBHH-UHFFFAOYSA-N 232.239 1.180 0 50 BDAA in-vitro CCOCCN1C[C@H](C(=O)O)[C@@H](C(C)C)C1 709965362 WCHRILHISZEMJD-MNOVXSKESA-N 229.320 1.312 0 50 BDAA CO[C@H](C)[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C 238395860 GPOFBERDSRBKHN-SFYZADRCSA-N 247.291 1.341 0 50 BDAA C[C@H]1CN(C(=O)CCc2ccncc2)C[C@@H](C)N1 132719297 ANKXBIRNLBMBKD-TXEJJXNPSA-N 247.342 1.223 0 50 BDAA CC[C@@H](O)CNC(=O)C[C@@H]1C[C@H]2CC[C@H]1C2 253032379 SWHMWFUVYPWMTE-FIQHERPVSA-N 225.332 1.700 0 50 BDAA NCCc1nnc2n1-c1ccc(F)cc1CC2 1772812085 AHJWDXGUIWSKKW-UHFFFAOYSA-N 232.262 1.006 0 50 BDAA Cc1ccc(C2=NNC(=O)CC2)cc1C 5795120 SQHIVFKBUUFEGN-UHFFFAOYSA-N 202.257 1.918 0 50 BDAA O=c1[nH]cc(-c2cccc(Cl)c2)c(=O)[nH]1 2538946 HFXXQRPANOVMOY-UHFFFAOYSA-N 222.631 1.384 0 50 BDAA c1ccc(Cc2nnc3n2CCCC3)nc1 887283253 ZGIDYQVFWBSRBI-UHFFFAOYSA-N 214.272 1.600 0 50 BDAA C=CC(=O)N[C@H]1CCN(C)c2ccccc21 888098943 YCDQSXQHDJTGGY-NSHDSACASA-N 216.284 1.870 0 50 BDAA N[C@@H](C(=O)NC[C@H]1C[C@H]2C=C[C@H]1CC2)C1CCC1 333803268 ICXQUNXPSVOKQL-CDGCEXEKSA-N 248.370 1.832 0 50 BDAA C[C@@H](C(=O)N[C@H](CO)C(F)(F)F)C1CC1 952881934 OAHUQNPUHSIQOT-IYSWYEEDSA-N 225.210 1.072 0 50 BDAA COCc1nc(-c2ccc(OC)c(C)c2)nn1C 2100544954 CLHQEBPDCXSFMY-UHFFFAOYSA-N 247.298 1.946 0 50 BDAA COc1cc(C(=O)N2C[C@@H](C)C[C@@H](C)C2)[nH]n1 2325772310 VYOXPOSZECFFQT-DTORHVGOSA-N 237.303 1.536 0 50 BDAA O=C(O)[C@@H](O)Cc1c[nH]c2ccccc12 39098 XGILAAMKEQUXLS-JTQLQIEISA-N 205.213 1.156 0 50 BDAA endogenous,in-man O[C@@]1(c2ccc(F)cc2)CSC2=NCCN21 215142 XWXKKFDRFTZAON-LLVKDONJSA-N 238.287 1.389 0 50 BDAA NC(=O)CSc1nc(-c2ccccc2)n[nH]1 285798 YRZFKEJWSIJGFP-UHFFFAOYSA-N 234.284 1.049 0 50 BDAA CCOc1ccc([C@H](CN)CC(=O)O)cc1 288932 SLIDABHJTUVSEC-JTQLQIEISA-N 223.272 1.602 0 50 BDAA Cc1ccc(C)c(Nc2cc(=O)[nH]c(=O)[nH]2)c1 322336 NCKOHQHBVQLOOG-UHFFFAOYSA-N 231.255 1.424 0 50 BDAA Cc1ccc2nc(SCC(N)=O)oc2c1 471172 QVZCNZKJMAWDOB-UHFFFAOYSA-N 222.269 1.714 0 50 BDAA CC1CCC(N2CCC[C@H](C(N)=O)C2)CC1 757657 PNVSYJNQJYTVTA-CXQJBGSLSA-N 224.348 1.762 0 50 BDAA COC(=O)c1ccc(CN2CCC(O)CC2)cc1 759105 XENYDGICWPLNGW-UHFFFAOYSA-N 249.310 1.430 0 50 BDAA CC(C)(C)N1C(=O)c2ccc(C(=O)O)cc2C1=O 2486709 XBMWXWYNYYVTMK-UHFFFAOYSA-N 247.250 1.779 0 50 BDAA CN(C)CCCOC(=O)c1ccccc1F 2900634 KNZOGIQPKKUVAP-UHFFFAOYSA-N 225.263 1.934 0 50 BDAA CS(=O)(=O)c1ncccc1C(F)(F)F 4245004 NEBOYTZGLSKYSC-UHFFFAOYSA-N 225.191 1.504 0 50 BDAA N=C1C(=O)OC[C@@H]1c1ccc(Cl)cc1N 4649584 WMVIJEIDXFVLIL-SSDOTTSWSA-N 224.647 1.582 0 50 BDAA Cc1cc(N)cc(C)c1OCC(=O)N1CCCC1 4710056 FPRFYNSOGLCVTA-UHFFFAOYSA-N 248.326 1.887 0 50 BDAA C[C@H](O)[C@H](NCc1ccc(Cl)cc1)C(=O)O 4829020 ZHJSBAPNHLCKPY-XVKPBYJWSA-N 243.690 1.264 0 50 BDAA O=c1nc(C(F)(F)F)c2c([nH]1)CCCC2 8700923 KAWUGKMBYWDAGV-UHFFFAOYSA-N 218.178 1.668 0 50 BDAA CNC(=O)c1ccc(-n2ccnc2C(C)C)o1 65528539 QBQMBGVMXMKXAX-UHFFFAOYSA-N 233.271 1.948 0 50 BDAA CNCC(=O)N[C@@H](C)c1ccc2c(c1)CCCC2 35018047 BYUUKMXAXDECEP-NSHDSACASA-N 246.354 1.962 0 50 BDAA COC(=O)c1cc(=O)c2cccc(Cl)c2[nH]1 38537095 XFZKOZSDFPFCAF-UHFFFAOYSA-N 237.642 1.968 0 50 BDAA in-vitro O=C(O)CC1(Cn2cnnn2)CCCCC1 36047667 ANSFBWSCPNYMFA-UHFFFAOYSA-N 224.264 1.098 0 50 BDAA CC(C)(C)OC(=O)N[C@@H]1CCNCC[C@@H]1F 219626362 KMTQQQXYBFJDEP-DTWKUNHWSA-N 232.299 1.601 0 50 BDAA COC(=O)[C@@H]1CC(=O)N(c2ccccc2F)C1 45952405 LCXXSCUYTVIHJT-MRVPVSSYSA-N 237.230 1.352 0 50 BDAA C[C@@H](C(=O)N(C)Cc1ccon1)n1ccnc1 426697622 YPKBWKBRENDJHJ-VIFPVBQESA-N 234.259 1.091 0 50 BDAA Cc1nnc(CN[C@@H]2CCC[C@@]2(C)CO)s1 381366689 GZNIOPFRBXLYME-KOLCDFICSA-N 241.360 1.487 0 50 BDAA O=C(NCCc1ccccc1)NC1(CO)CCC1 178427870 WHBSSAACRSWVCY-UHFFFAOYSA-N 248.326 1.443 0 50 BDAA CC(C)(C)OC(=O)N1CC2(CSC[C@@H]2O)C1 95836897 FHCUTJNAMHPWHK-QMMMGPOBSA-N 245.344 1.331 0 50 BDAA COC(=O)c1csc([C@@H]2CCCN2)c1 238419717 UMNMDIVLHKCFAJ-QMMMGPOBSA-N 211.286 1.959 0 50 BDAA CC(C)=C1[C@@H]2C(=O)[C@H]3C[C@H]4C(=O)[C@@H]1[C@@H]1[C@@H]4[C@H]3[C@@H]21 257358008 RFZWUZLCVYZLSR-YDUODNHQSA-N 228.291 1.849 0 50 BDAA CN1C[C@@H]2CCC[C@H]1CN(C(=O)C1CC=CC1)C2 670472348 DADVYPNYXGNGQC-JSGCOSHPSA-N 248.370 1.895 0 50 BDAA CCOC(=O)c1cc(Br)n(C)n1 66351848 AZFAPSHASGINRH-UHFFFAOYSA-N 233.065 1.359 0 50 BDAA in-vitro CN1[C@H]2CC[C@H]1CC(O)([C@@H](N)C1CCC1)C2 958528441 OXIKNIGFARPQMF-SRVKXCTJSA-N 224.348 1.102 0 50 BDAA O=C(N[C@@H]1CCN2CCCC[C@@H]12)c1ccco1 222620680 FOXWULJUWSIXDG-MNOVXSKESA-N 234.299 1.636 0 50 BDAA CC(=O)N[C@@H](C)C(=O)N1C[C@@H](C)C[C@@H](C)C1 215920649 NKDBQQKRXRAIEM-AEJSXWLSSA-N 226.320 1.016 0 50 BDAA CC1CC(C(=O)N2C[C@H](C)[C@@](C)(C(=O)O)C2)C1 710197181 AQABGTRRFWZVCZ-CGESOROHSA-N 239.315 1.602 0 50 BDAA CCSCCN1CCC[C@@]12CCNC2=O 583329939 HCXAZUUNVUKNBH-NSHDSACASA-N 228.361 1.094 0 50 BDAA C[C@H](O)CN(C(=O)CCc1ccncc1)C1CC1 585091145 LCZCBNFPQCEESE-NSHDSACASA-N 248.326 1.386 0 50 BDAA CN(Cc1nccn1C)[C@H]1C[C@H]2C[C@@H](O)C[C@H]2C1 1529111957 CLTQMHSJOGNRSO-MPZDIEGVSA-N 249.358 1.401 0 50 BDAA NC(=O)c1cc(C(F)(F)F)ccc1F 156248 DDLPGTOHZZKQLP-UHFFFAOYSA-N 207.126 1.943 0 50 BDAA in-vitro CNC(=O)Cc1ccc(Br)cc1 373125 JCDMVJNUNZEZNE-UHFFFAOYSA-N 228.089 1.738 0 50 BDAA in-vitro CCc1nc(C)c(NC(=O)N(C)CCO)s1 225431540 BWKLQKQNVXWUGY-UHFFFAOYSA-N 243.332 1.470 0 50 BDAA COc1ccc2c(c1)cc(CO)c(=O)n2C 3882774 WTKAOIYWXLMZGW-UHFFFAOYSA-N 219.240 1.039 0 50 BDAA biogenic,in-vitro COCCN[C@H](C)CCc1ccc(O)cc1 12383413 DZTDXFXQVPBXNQ-LLVKDONJSA-N 223.316 1.949 0 50 BDAA C[C@@H]1[C@@H](NC[C@](C)(O)CN(C)C)CCC[C@H]1C 248400465 KVNDNPJAAZSNJB-RFGFWPKPSA-N 242.407 1.713 0 50 BDAA CCOC(=O)N1CCN(C(C)C)CC1 5856194 HRMZRPQIFGCXML-UHFFFAOYSA-N 200.282 1.169 0 50 BDAA CCCCSC[C@@H](O)CN1CCOCC1 19757263 JPBPKOOCXVJOMC-NSHDSACASA-N 233.377 1.213 0 50 BDAA CC(C)OCCCNC(=O)[C@]1(C)CCCCN1 136136310 SCNSJKMMYVNCIQ-ZDUSSCGKSA-N 242.363 1.450 0 50 BDAA Cc1ncc(C(=O)N[C@@H]2COc3ccccc32)[nH]1 336254436 OUDIGSWUPCELIF-LLVKDONJSA-N 243.266 1.582 0 50 BDAA CSc1nnc(NC(=O)C2CCC2)s1 585157084 ZAIFGVGFRRYIOS-UHFFFAOYSA-N 229.330 1.999 0 50 BDAA Cc1ccc(O[C@H](C)C(=O)N2CC[C@@H](N)C2)cc1 237442694 WNUWHFJEWVWNCB-VXGBXAGGSA-N 248.326 1.322 0 50 BDAA C=CC(=O)NCC(F)(F)c1cccc(OC)n1 1775999863 YFLCQXAEUOHJAE-UHFFFAOYSA-N 242.225 1.484 0 50 BDAA CO[C@H]1CN(C(=O)OC(C)(C)C)CCC1=O 40442944 DXHPWDBZWRHQRX-VIFPVBQESA-N 229.276 1.211 0 50 BDAA in-vitro CC1(C)NCC[C@H]1NCc1cccnc1 334874505 NWMIUWAAXASASQ-LLVKDONJSA-N 205.305 1.312 0 50 BDAA Cn1[nH]c(-c2ccc(C3CC3)cc2)nc1=O 2100545369 RDNBAHUDMUKDRP-UHFFFAOYSA-N 215.256 1.653 0 50 BDAA O=C(Cc1cc(C2CC2)no1)NOC1CCC1 854752824 OXSCGCFLZZDRRT-UHFFFAOYSA-N 236.271 1.695 0 50 BDAA Cc1cccc(C)c1N1C(=O)C=CC1=O 96668 VMDQUQBEIFMAIC-UHFFFAOYSA-N 201.225 1.733 0 50 BDAA biogenic COc1cc2c(c(OC)c1OC)COC2=O 138990 SRBRUXANGPVKMN-UHFFFAOYSA-N 224.212 1.383 0 50 BDAA biogenic Cc1cc(C)n(C(=O)[C@@H]2CC=CC[C@H]2C(=O)O)n1 214432 HEVSAZDNJFDDDR-GHMZBOCLSA-N 248.282 1.807 0 50 BDAA CCc1c(C(=O)O)cc(OC)cc1C(=O)O 393252 YXUOKUCGHXHWGO-UHFFFAOYSA-N 224.212 1.654 0 50 BDAA Cc1cc2nc(C(C)(C)C)cc(N)n2n1 615755 IJENBJXOQZDGFF-UHFFFAOYSA-N 204.277 1.917 0 50 BDAA C[C@H]1CCC[C@@H](N2CCC(C(N)=O)CC2)C1 757647 YBANFNLAJNEODD-CMPLNLGQSA-N 224.348 1.762 0 50 BDAA O=C(O)CCCC(=O)NCc1ccc(F)cc1 2752252 ZTMJRLLLDVKUMY-UHFFFAOYSA-N 239.246 1.697 0 50 BDAA CCOC(=O)C(=O)c1ccc(OC)c(F)c1 4255771 MKCWXEZQXVQTTN-UHFFFAOYSA-N 226.203 1.580 0 50 BDAA CN(C)CCOC(=O)Nc1ccc(F)cc1 4794838 AMDMRQFMSMMPAA-UHFFFAOYSA-N 226.251 1.936 0 50 BDAA OCCCN[C@H]1CCc2cccnc2CC1 421803324 QHSXKIUPFHWMGE-LBPRGKRZSA-N 220.316 1.301 0 50 BDAA C[C@@H]1C[C@H]1C(=O)N[C@H](C(=O)O)c1cccs1 133855736 WMMCVDNOTYALLG-BHNWBGBOSA-N 239.296 1.646 0 50 BDAA CC(=O)O[C@@H]1[C@H]2[C@H]3S[C@H]4[C@H]1[C@@H]1[C@H]2CC[C@H]3[C@H]41 104276144 WUYWDGFGKXAKCS-OCKJYCMSSA-N 236.336 1.934 0 50 BDAA CC(C)(C)OC(=O)N1[C@H]2C=C[C@@H](C2)[C@@H]1C(=O)O 142074700 VVXJOPNQEYKUMX-XHNCKOQMSA-N 239.271 1.635 0 50 BDAA CC(C)C[C@@H](C(=O)Nc1nc[nH]n1)n1cccc1 409414757 WNBCFLAOBSAUAL-JTQLQIEISA-N 247.302 1.832 0 50 BDAA CC(C)(C)N1C(=O)c2ccccc2[C@@H]1O 38416863 XWSTVMBFPMFHDB-JTQLQIEISA-N 205.257 1.932 0 50 BDAA C[C@H]1CC[C@@H](CNC(=O)C2(C(=O)O)CCC2)C1 230501465 DJFXOXVELOVDRK-VHSXEESVSA-N 239.315 1.794 0 50 BDAA CCOC(=O)[C@@H](CCC(C)C)C(=O)COC 72406655 XAHPVEPDQMEUEY-JTQLQIEISA-N 230.304 1.817 0 50 BDAA NC(=S)C(=O)Nc1cccc(C(F)(F)F)c1 71784805 HXUVREAXGXKYFI-UHFFFAOYSA-N 248.229 1.930 0 50 BDAA Cn1cncc1-c1noc([C@@H]2CCCO2)n1 333246846 XLLIQTGVGMBRIP-QMMMGPOBSA-N 220.232 1.322 0 50 BDAA CC[C@H](C)OCC(=O)N1CC[C@@H](SC)C1 452562857 WSNZLBSRYKLYEC-VHSXEESVSA-N 231.361 1.765 0 50 BDAA CC(C)(C)OC(=O)N1CCc2ncncc2C1 40448888 CEMDDESVTHLXHH-UHFFFAOYSA-N 235.287 1.770 0 50 BDAA COC(=O)c1ccc(C)c(Br)n1 40448310 XIMJHTDWAZXRRR-UHFFFAOYSA-N 230.061 1.939 0 50 BDAA NCc1ccc(-c2nc([C@H]3CCOC3)no2)cc1 87804023 JJKGTFCWJDMSKE-NSHDSACASA-N 245.282 1.699 0 50 BDAA CCOC(=O)[C@H]1CCSCCC1=O 95828718 SMQMWZJTPNYWOI-ZETCQYMHSA-N 202.275 1.262 0 50 BDAA O=C(c1ncc(CO)s1)C(F)(F)F 757127471 ZDJCNTHAZLFOPV-UHFFFAOYSA-N 211.164 1.380 0 50 BDAA CCS(=O)(=O)NCCCc1ccccc1 2757172 CWDAKJMNNRSCKR-UHFFFAOYSA-N 227.329 1.559 0 50 BDAA COC(=O)c1ccc(C2(O)CCNCC2)cc1 1384882006 KHVKUEHPANIMAD-UHFFFAOYSA-N 235.283 1.044 0 50 BDAA CC(C)Oc1nccnc1NC[C@H]1CCCO1 302006591 AHIVRMFMFYMUMA-SNVBAGLBSA-N 237.303 1.855 0 50 BDAA CC[C@@H]1CN(C(=O)OC(C)(C)C)C(=O)CC1=O 81990544 KNXSCLVWCAEWDH-MRVPVSSYSA-N 241.287 1.749 0 50 BDAA in-vitro Cc1ccnc(N)c1I 82046780 NWASPRQQZYVWTO-UHFFFAOYSA-N 234.040 1.577 0 50 BDAA in-vitro CC[C@@H]1OCCC[C@H]1C(=O)NCc1ncc[nH]1 277559226 VMHNDSOLCHBCOG-ZJUUUORDSA-N 237.303 1.231 0 50 BDAA Cc1cc(C(=O)NC(C)(C)[C@H](C)O)ns1 278377243 ITUJPWAFLMPRJD-ZETCQYMHSA-N 228.317 1.341 0 50 BDAA C=CC(=O)NC[C@H](Cc1ccccc1)OC 585086929 SRGCEIMSZGJJNI-LBPRGKRZSA-N 219.284 1.546 0 50 BDAA O=C(NCC1CCOCC1)Nc1ccncn1 194076494 NZKZVMDZDKMBEO-UHFFFAOYSA-N 236.275 1.025 0 50 BDAA c1ccc(CN2CC[C@@H](Cn3ccnn3)C2)cc1 661146849 NVMKRVTZLGDKRB-CQSZACIVSA-N 242.326 1.800 0 50 BDAA Cn1cncc1/C=C/c1nc(C2CC2)no1 1615571053 GOBMYYOSDVMGST-SNAWJCMRSA-N 216.244 1.851 0 50 BDAA CCO[C@H]1C[C@@](NC(=O)OC)(C(=O)O)C1(C)C 905989354 BBUKFUJHQAKZTJ-WRWORJQWSA-N 245.275 1.001 0 50 BDAA OC1CCN(c2ccc(Cl)cn2)CC1 22077538 KCSIKVOTFWXEPG-UHFFFAOYSA-N 212.680 1.696 0 50 BDAA in-vitro O=C(O)c1cn(Cc2c(F)cccc2F)nn1 22007120 OPJHWTKDQYKYHL-UHFFFAOYSA-N 239.181 1.303 0 50 BDAA in-vitro C[C@@H]1CN(Cc2cnc3ccccn23)C[C@H]1O 351817551 WQKWEDFWYUSLAD-ZYHUDNBSSA-N 231.299 1.147 0 50 BDAA NCC1CN(C(=O)OCc2ccccc2)C1 19432069 BYCVYBQLKZYFBQ-UHFFFAOYSA-N 220.272 1.214 0 50 BDAA in-vitro C[C@H](CO)N[C@@H]1CC[C@H]1OCc1ccccc1 1615572482 UTYALPDCWVJIBX-MRVWCRGKSA-N 235.327 1.705 0 50 BDAA Cc1n[nH]c(C)c1[C@H]1CCCN1C(=O)[C@H](C)N 158058789 ORYFOXLVSFKUEC-OIBJUYFYSA-N 236.319 1.037 0 50 BDAA C=CC(=O)N1CCC12CCC(CO)CC2 828704491 ONHPRAGQIZPYGX-UHFFFAOYSA-N 209.289 1.326 0 50 BDAA CC(C)N(C)CC(=O)Nc1ccsn1 1650848617 BKKGZLCUBUFRLS-UHFFFAOYSA-N 213.306 1.422 0 50 BDAA CN1C[C@@H](C(F)(F)F)SC1=S 5319817 GHMBMCPWLFNQKG-VKHMYHEASA-N 201.238 1.881 0 50 BDAA Clc1ccc(OCCN2CCNCC2)cc1 19362171 DTOPBQLBZBMIFT-UHFFFAOYSA-N 240.734 1.624 0 50 BDAA COC(=O)c1cc(OC)c(Cl)cc1N 164300566 AQLRQXBTXPAANE-UHFFFAOYSA-N 215.636 1.717 0 50 BDAA C=CC(=O)N1CC2(CCCC2)OC[C@@H]1C 1120459321 IOIAASVBMRZHOH-JTQLQIEISA-N 209.289 1.733 0 50 BDAA C=CC(=O)N[C@H]1C(=O)N(C)Cc2ccccc21 863971365 QSHXCTZMJDTLBY-GFCCVEGCSA-N 230.267 1.002 0 50 BDAA C=CC(=O)Nc1c(C)ccn2ncnc12 863970212 FOSNMVKBXAFKSM-UHFFFAOYSA-N 202.217 1.162 0 50 BDAA C=CC(=O)N(C)[C@H]1CCN(CC)[C@H](C)C1 952888353 VXAIHIPQUQLGFM-MNOVXSKESA-N 210.321 1.504 0 50 BDAA CCC[C@H]1CCN(c2ccc(C(N)=O)cn2)C1 1875365190 XWLISXULCOWNFW-JTQLQIEISA-N 233.315 1.807 0 50 BDAA COc1ccc2c(c1)[C@H](C(=O)O)[C@@H](C)N2 1775956255 GNYANQLPCVGUMS-LHLIQPBNSA-N 207.229 1.677 0 50 BDAA CC(=O)NCc1c(C(=O)O)[nH]c2ccccc12 1776003545 WVDDSGUUKICILL-UHFFFAOYSA-N 232.239 1.502 0 50 BDAA Cc1cnn(C)c1CN[C@@H]1CC[C@H](F)C1 335461476 JVFVQWVLAHBIPG-VHSXEESVSA-N 211.284 1.709 0 50 BDAA COc1cc(CO)c(OC)c(C)c1OC 336249 VXPMEPDYELHFQW-UHFFFAOYSA-N 212.245 1.513 0 50 BDAA Cc1cccc2c(C(=O)N3C[C@@H]4C[C@H]4C3)n[nH]c12 2325784925 UOAZMGCOYZULOU-UWVGGRQHSA-N 241.294 1.963 0 50 BDAA C[C@H]1C[C@@H]1C(=O)NCc1nc2cccc(F)c2[nH]1 1455175449 PUFXEXCVGXNGDI-YUMQZZPRSA-N 247.273 1.974 0 50 BDAA c1nc2sc3c(c2c2nnnn12)CCCC3 72455 YLSZEAJBPAOIRD-UHFFFAOYSA-N 231.284 1.613 0 50 BDAA CC[C@@H]1C(=O)NC(=O)[C@@]1(C)c1ccccc1 1692921 WYOMHOATUARGQV-MFKMUULPSA-N 217.268 1.627 0 50 BDAA in-man O=S(=O)(O)c1ccc(O)c2ncccc12 6079985 LGDFHDKSYGVKDC-UHFFFAOYSA-N 225.225 1.187 0 50 BDAA in-vitro,metabolite O=C1NC(=O)[C@@](c2ccccc2)(C(F)(F)F)N1 6116530 QQEXOAWOBWITDK-VIFPVBQESA-N 244.172 1.284 0 50 BDAA C[C@H]1C[C@H]1c1nc(Cc2ccnn2C)no1 225596595 XFHKKMNSMUSLCK-IONNQARKSA-N 218.260 1.517 0 50 BDAA O[C@@H]1[C@H]2CC[C@@H]1CN(Cc1ccccc1)C2 100022078 QBGJTVIWVSLDFA-WDNDVIMCSA-N 217.312 1.889 0 50 BDAA Cc1[nH]c([C@H]2CNC(=O)C2)nc1-c1ccccc1 20599690 WYPQLICUDMNZAZ-LLVKDONJSA-N 241.294 1.989 0 50 BDAA C=CC(=O)NC[C@@H]1CSCCS1 135377912 LTKHLAPRBRMWPK-SSDOTTSWSA-N 203.332 1.137 0 50 BDAA CN1[C@H]2CC[C@@H]1CN(C(=O)c1ccc[nH]1)CC2 67954295 WBRYUBJBNQJTTA-WDEREUQCSA-N 233.315 1.323 0 50 BDAA Cc1ccc(C(=O)N[C@H]2CC[C@@H](CO)CC2)o1 151775289 AYCMIDRDQALWHG-XYPYZODXSA-N 237.299 1.869 0 50 BDAA CC(=O)C[C@@H](C)NC(=O)c1cscn1 129204634 CRTQSABJQFLZSR-ZCFIWIBFSA-N 212.274 1.241 0 50 BDAA Cc1ccc(Cc2ccc(NN)nn2)cc1 1396395 MFVZDRKXMVXOCR-UHFFFAOYSA-N 214.272 1.661 0 50 BDAA O=C1N=CN=C2CCN(Cc3ccccc3)C[C@@H]12 39698264 UUBYONJHDUREIJ-GFCCVEGCSA-N 241.294 1.518 0 50 BDAA CC1=Nn2c(nnc2C(F)(F)Cl)SC1 4293927 PGDQFCLDQOIUPM-UHFFFAOYSA-N 238.650 1.896 0 50 BDAA O=C(O)CC[P@@](=O)(O)[C@@H]1CCCC[C@H]1O 4837165 CVQXBBSODAEBOP-HTQZYQBOSA-N 236.204 1.035 0 50 BDAA CSCCCCNC(=O)[C@H]1CC[C@H](N)C1 158409574 SBDCJJIEUXUSBN-UWVGGRQHSA-N 230.377 1.373 0 50 BDAA CCOC(=O)[C@H]1CNc2ccc(F)cc2C1 217524539 VQBGVLAOLXZXQN-SECBINFHSA-N 223.247 1.973 0 50 BDAA Cc1nnsc1CNC(=O)[C@H](C)C1CCC1 333719271 HUYXLZDFHWYKDQ-SSDOTTSWSA-N 239.344 1.899 0 50 BDAA CC(=O)NCc1ccccc1-n1ccnc1C 33359598 JCMMNKDJJOTKKB-UHFFFAOYSA-N 229.283 1.817 0 50 BDAA CS[C@H](C)C(=O)N1CCC[C@H]1CF 334649717 VHZBDMZRONZYDB-SFYZADRCSA-N 205.298 1.698 0 50 BDAA O=C(O)CNC(=O)c1coc(-c2ccccc2)n1 237933869 WIEOTBLDNNKERH-UHFFFAOYSA-N 246.222 1.156 0 50 BDAA NCc1cccc(-c2noc3c2C(=O)NCC3)c1 35605811 MYNSNSDMXKXYNN-UHFFFAOYSA-N 243.266 1.086 0 50 BDAA Cc1ccccc1Cn1ccn(C)c1=O 130000933 JQAZYXZFVPTUPM-UHFFFAOYSA-N 202.257 1.544 0 50 BDAA COc1nc(Br)nn1[C@@H]1CCCO1 216629218 DMTBDCNOWSGRIL-YFKPBYRVSA-N 248.080 1.358 0 50 BDAA NC(=O)c1csc(-c2cccc3ccnn23)n1 72166753 JUMJYRLGMJIWFH-UHFFFAOYSA-N 244.279 1.557 0 50 BDAA CN[C@@H](C)C(=O)c1ccc2c(c1)OCCO2 41609677 MRFMNGZRIIBJTB-QMMMGPOBSA-N 221.256 1.248 0 50 BDAA in-vitro CCOC(=O)c1cccnc1-c1ccncn1 223327090 KWNQOMKRZORRFO-UHFFFAOYSA-N 229.239 1.715 0 50 BDAA COC(=O)CSc1ncc(Cl)cn1 89400950 KJBNQUCUIDDQIU-UHFFFAOYSA-N 218.665 1.395 0 50 BDAA CC[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1N 82350207 NRDKNHCJVIZZSP-UWVGGRQHSA-N 228.336 1.981 0 50 BDAA CCO[C@H](C)C(=O)N(CC)CCn1cccn1 426518349 QHSPPFUODHNCPQ-LLVKDONJSA-N 239.319 1.157 0 50 BDAA COc1nccc(CO)c1C(F)(F)F 238425305 FBWIEJQGFSXSIO-UHFFFAOYSA-N 207.151 1.601 0 50 BDAA C#Cc1ccc(CN(C)C(=O)OC)cc1 148167899 ZPXNMCNMXGAPTJ-UHFFFAOYSA-N 203.241 1.866 0 50 BDAA COCc1nc2nccc(-c3ccc(C)o3)n2n1 263587228 DRMIMVFZDUKOGC-UHFFFAOYSA-N 244.254 1.839 0 50 BDAA Cn1cncc1-c1cncc([C@H]2CCCNC2)n1 205690162 SZHNASVQTXUBTR-JTQLQIEISA-N 243.314 1.344 0 50 BDAA COc1cccc(F)c1-c1cncc(C(=O)O)n1 534629937 MRQIQWCPZGWAFU-UHFFFAOYSA-N 248.213 1.990 0 50 BDAA CN1CCC[C@H]1CCNC(=O)Nc1cccnc1 299776802 DDDJYXBGVWJDKY-LBPRGKRZSA-N 248.330 1.687 0 50 BDAA Cc1ncc(CN2C[C@@H]3CCC[C@H](C2)CN3C)[nH]1 670438245 OAZAXXFMKPJQHP-JSGCOSHPSA-N 248.374 1.634 0 50 BDAA CC[C@H](C(=O)O)C1CCN(C2CC2)CC1 685951543 QJQLGVWBVZRQDO-NSHDSACASA-N 211.305 1.972 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@H](N)[C@H](F)C1 51971088 ZQRYPCAUVKVMLZ-SFYZADRCSA-N 218.272 1.293 0 50 BDAA in-vitro COCC[C@H](C)Sc1nc2ncncc2[nH]1 274748360 NOQUKQQZBFHCQW-ZETCQYMHSA-N 238.316 1.870 0 50 BDAA CC(C)(C(=O)NCC(=O)O)c1ccc(F)cc1 170043799 OCTHIXZBEJVBIE-UHFFFAOYSA-N 239.246 1.304 0 50 BDAA O=C(Nc1n[nH]c(C2CCC2)n1)c1ccc[nH]1 170595252 XXJGPJJNEXSJCJ-UHFFFAOYSA-N 231.259 1.653 0 50 BDAA Cc1csc(Cn2cc(F)ccc2=O)n1 170606295 XTVHZGNTBXQMHY-UHFFFAOYSA-N 224.260 1.801 0 50 BDAA NC(=O)C[C@@H]1CCCCN1Cc1cccc(O)c1 92589042 GECBSAXKPHLETA-LBPRGKRZSA-N 248.326 1.622 0 50 BDAA Cc1ccc(C)c(CC(=O)NC2(C(=O)O)CC2)c1 203665581 RRGSKTOLKKNDSS-UHFFFAOYSA-N 247.294 1.579 0 50 BDAA CC[C@H](C(=O)Nc1cnn(C)c1C)n1cccn1 1506415968 FNFUFJAFSHJMJL-LLVKDONJSA-N 247.302 1.515 0 50 BDAA Cn1cc(CN[C@H]2CCCC[C@@H]2F)nn1 1615629814 NWUFUUFDKOGZDU-UWVGGRQHSA-N 212.272 1.185 0 50 BDAA O=S1(=O)CC[C@H](NCc2ccccc2F)C1 6559586 INXWCIPPADGGFT-JTQLQIEISA-N 243.303 1.102 0 50 BDAA in-vitro CC(F)(F)CC(=O)NCc1nnc(C2CC2)o1 331802058 VQPLQIGNVHCVHE-UHFFFAOYSA-N 245.229 1.609 0 50 BDAA Cc1ocnc1C(=O)Nc1ccc(F)cn1 336436507 DJPFEXQIGXVLEY-UHFFFAOYSA-N 221.191 1.769 0 50 BDAA COC(=O)[C@H](N[C@@H]1CC[C@H](C)[C@@H](C)C1)[C@H](C)O 241401162 NBQKIPKEPMTKNT-KKJSVHSVSA-N 243.347 1.323 0 50 BDAA CC(C)CNC(=O)c1ccc(-n2cnnn2)cc1 12322653 MFUPWZMSARVQKU-UHFFFAOYSA-N 245.286 1.048 0 50 BDAA C[C@H](Cn1cncn1)C(=O)Nc1ccc(F)cc1 12383649 FXVDYVRVQNNFMM-SECBINFHSA-N 248.261 1.692 0 50 BDAA CCS(=O)(=O)c1ccc(-c2cc[nH]n2)s1 19146178 YZCIFOFHKXERIX-UHFFFAOYSA-N 242.325 1.932 0 50 BDAA CCOC(=O)c1cc(C)nc(Cl)n1 2567034 KXYPJIQULMYRSV-UHFFFAOYSA-N 200.625 1.615 0 50 BDAA in-vitro O=C(CN1CCC[C@H](F)C1)Nc1ccon1 903004054 YRELILVKSBSZDH-QMMMGPOBSA-N 227.239 1.047 0 50 BDAA C=CC(=O)N[C@@H](C)C(=O)Nc1cccnc1C 863947006 FJGLFJUXFWMCRH-VIFPVBQESA-N 233.271 1.019 0 50 BDAA O=C(O)[C@H]1N(C(=O)C2CC2)CC12CCCC2 1875271027 RVBIITUFKCZYLQ-SECBINFHSA-N 223.272 1.252 0 50 BDAA C=CC(=O)Nc1cccc(CC(=O)NC)c1 1875369105 ZLNYYJPWKJMRSN-UHFFFAOYSA-N 218.256 1.100 0 50 BDAA C[C@H]1CCN(Cc2ccncc2F)[C@H]1CO 336217513 GFZILJXWWGWACE-CABZTGNLSA-N 224.279 1.423 0 50 BDAA CN1CCC[C@H](CCN=c2cc[nH]cc2F)C1 584903784 PGYRDOPXIPCBDY-LLVKDONJSA-N 237.322 1.786 0 50 BDAA NC(=O)CSc1nc2ccccc2[nH]1 114225 PMNMEONYAKHOAF-UHFFFAOYSA-N 207.258 1.140 0 50 BDAA CC(=O)c1cc(C(C)=O)c(O)c(C)c1O 157788 VTXPYYTZBSOMMH-UHFFFAOYSA-N 208.213 1.811 0 50 BDAA CCCN1CCC(NC[C@H]2CCCO2)CC1 182427 XIBIFYYATXSUCM-CYBMUJFWSA-N 226.364 1.629 0 50 BDAA COC(=O)c1ccc2c(c1)nc(C)n2CCO 225598 KVOLIKDJFHDFHR-UHFFFAOYSA-N 234.255 1.124 0 50 BDAA CNS(=O)(=O)c1ccc(C(C)(C)C)cc1 380183 CJNLKKFVCHKZIB-UHFFFAOYSA-N 227.329 1.892 0 50 BDAA O=C(COc1ccccc1)NCc1ccccn1 389999 HNJIUYDXPFZRRY-UHFFFAOYSA-N 242.278 1.777 0 50 BDAA O=C1CC[C@H](c2ccccc2)[C@](O)(C(=O)O)C1 1630449 GJJJBQYNYSREEH-YPMHNXCESA-N 234.251 1.339 0 50 BDAA CCCc1nnc2n1[C@@H](C)C(=O)N1CCC[C@@H]21 2356157870 VPFHYZZSKDUOSC-IUCAKERBSA-N 234.303 1.469 0 50 BDAA CCCc1nc(C)cc(N2CCOCC2)n1 6728641 WVCUZXTYEYMRDD-UHFFFAOYSA-N 221.304 1.574 0 50 BDAA O=[n+]1c2c(n(O)c3c1CCC3)CCCC2 103942059 XBVVAJQWTUVHDQ-UHFFFAOYSA-N 207.253 1.007 0 50 BDAA Fc1cc(Br)cc2nn[nH]c12 306983238 SQBQBUROKSTPFS-UHFFFAOYSA-N 216.013 1.860 0 50 BDAA Cc1nc(F)ccc1CN(C)Cc1nccn1C 225625204 OVQUAZBVWOFKOF-UHFFFAOYSA-N 248.305 1.895 0 50 BDAA O=C1[C@@H]2C[C@H]2C(=O)N1c1cc(F)cc(F)c1 100923907 IAQDYNPTIALTIZ-RKDXNWHRSA-N 223.178 1.474 0 50 BDAA O=C(O)Cn1cc(-c2ccccc2CO)cn1 67725990 LSNIQKHOJYYDQO-UHFFFAOYSA-N 232.239 1.127 0 50 BDAA Nc1[nH]nc2ncc(Br)cc12 33975522 SSNUTEUZXZIYTB-UHFFFAOYSA-N 213.038 1.303 0 50 BDAA CC(C)OCC(=O)N1CCC[C@@H](C)[C@@H]1C(=O)O 232681310 MVHMGTCTCDGIDK-MWLCHTKSSA-N 243.303 1.123 0 50 BDAA Cc1c(CNc2cnccn2)cnn1C 128838604 JQIXONGJVMOBGS-UHFFFAOYSA-N 203.249 1.131 0 50 BDAA OC1=NC2(CCOCC2)Nc2ccccc21 49551550 YQSZDIGSAXDQRS-UHFFFAOYSA-N 218.256 1.923 0 50 BDAA c1ccc(CCN2C[C@H]3[C@H]4CC[C@@H](O4)[C@H]3C2)nc1 227288534 KCXQYWZYDXJTQR-LXTVHRRPSA-N 244.338 1.733 0 50 BDAA OCc1ccc(NCC2=CCCOC2)nc1 291590862 PTUSMXYBIHQBQY-UHFFFAOYSA-N 220.272 1.333 0 50 BDAA CCn1ncc(-c2nc(C(C)(C)C)no2)n1 293291336 VWCSOBNEWQQGIG-UHFFFAOYSA-N 221.264 1.646 0 50 BDAA Ic1ccnc2c1CCO2 144331998 FSAADSSBMPFVLA-UHFFFAOYSA-N 247.035 1.621 0 50 BDAA CC(=O)Nc1cc(O)c(C=O)cc1Cl 96032017 KHUXVOSEJIBVNS-UHFFFAOYSA-N 213.620 1.817 0 50 BDAA in-vitro Cc1nccn1Cc1ccc(C(=O)O)o1 95854720 GQNJZXWAYAGYQI-UHFFFAOYSA-N 206.201 1.531 0 50 BDAA Cn1ncnc1SCC1CC(F)(F)C1 295454689 WTBZYDXWWSQTIK-UHFFFAOYSA-N 219.260 1.953 0 50 BDAA CC(C)(C)OC(=O)NC1(CCC(=O)O)CC1 257989009 OADOGKKXARKUIK-UHFFFAOYSA-N 229.276 1.909 0 50 BDAA C[C@H](c1ccccc1)c1nccn1CC(N)=O 1940198267 ZORSNOXLDMYRPP-SNVBAGLBSA-N 229.283 1.520 0 50 BDAA S=C(NCCc1c[nH]cn1)NC1CCCC1 2225144 OPCSWFQYBVIPBZ-UHFFFAOYSA-N 238.360 1.359 0 50 BDAA N[C@H](c1ccsc1)[C@]1(O)CCSC1 958528736 TXKHEHSOKFDGFJ-BDAKNGLRSA-N 215.343 1.616 0 50 BDAA COc1ccc2c(c1)C[C@@H](C)CNC2=O 1772716108 QERUDFXWHBRVKP-MRVPVSSYSA-N 205.257 1.617 0 50 BDAA C[C@@H]1CC[C@H](O)CN1C(=O)OC(C)(C)C 96029365 MHIXYMAYESKVIK-BDAKNGLRSA-N 215.293 1.767 0 50 BDAA in-vitro O=C(O[C@H]1CCOC1)c1cccc2[nH]ncc12 730399414 BEPAMAIUTORUML-QMMMGPOBSA-N 232.239 1.509 0 50 BDAA CC(=O)CC(=O)NCc1ccccc1Cl 323430 JLHUNKNCNYKDIO-UHFFFAOYSA-N 225.675 1.935 0 50 BDAA in-vitro COC(=O)c1ccc2c(c1)CCC[C@H]2O 116944293 JHHRDBVCXBENEC-LLVKDONJSA-N 206.241 1.843 0 50 BDAA in-vitro Cc1nccc(-c2nccn2[C@H]2CCN(C)C2)n1 1857711890 HQUGFBNHJCLVEV-NSHDSACASA-N 243.314 1.525 0 50 BDAA Cc1cc(C)c(CN(C)C2CC(N)C2)c(C)n1 631827123 FWDFZPRQNSGQPO-UHFFFAOYSA-N 233.359 1.928 0 50 BDAA COc1cc(OC)cc(-c2cc(N)on2)c1 8729810 BDIHALGDOAGACB-UHFFFAOYSA-N 220.228 1.941 0 50 BDAA in-vitro CNCCCCNC(=O)OC(C)(C)C 11593860 TTYVTUUWVLXDKW-UHFFFAOYSA-N 202.298 1.511 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1[C@H]2CC[C@H]1[C@@H](F)[C@H](O)C2 252586381 PNYPYVVSZDGBSI-AXTSPUMRSA-N 245.294 1.857 0 50 BDAA in-vitro Clc1nc(Cl)c2c(n1)CCNC2 30678448 JIKUEJBOVULINO-UHFFFAOYSA-N 204.060 1.429 0 50 BDAA in-vitro COc1cccc([C@@H](C)NS(C)(=O)=O)c1 6729065 OUMBIGAEFUSULT-MRVPVSSYSA-N 229.301 1.305 0 50 BDAA O=C1CC[C@@]2(c3ccccc3)NCCCN12 19947309 VXKUXARBYXJFRT-CYBMUJFWSA-N 216.284 1.455 0 50 BDAA CC[C@H](C)[C@](C)(O)CNC(=O)[C@H]1CCCOC1 248233249 BERCWUVYSUSEBW-GMXVVIOVSA-N 243.347 1.326 0 50 BDAA O=C1CCN(C(=O)[C@H]2CCCO2)C2(CCC2)C1 585125252 LHONYBBJTIMURN-LLVKDONJSA-N 237.299 1.280 0 50 BDAA CNc1ccccc1CNC[C@@]1(C)CCC(=O)N1 902586644 GEWOVKIEYFLJCA-CQSZACIVSA-N 247.342 1.487 0 50 BDAA C=CC(=O)N[C@@H](CO)c1cccc(OC)c1 1776003543 WTZHEEPXBIYMCT-NSHDSACASA-N 221.256 1.031 0 50 BDAA CC1(C)CN(Cc2ccccc2)CCN1 41213198 PODCZDOPRYMUSK-UHFFFAOYSA-N 204.317 1.870 0 50 BDAA in-vitro CN1CCN([C@@H]2CCN(Cc3ccoc3)C2)CC1 97729751 KAEXZCMYGQYCTL-CQSZACIVSA-N 249.358 1.101 0 50 BDAA O=C(Nc1cn[nH]c1)[C@H]1C[C@@H]1C(F)(F)F 722682810 NBDBRJVIHKHPRI-WDSKDSINSA-N 219.166 1.547 0 50 BDAA OC1(c2cn(-c3ccccc3)nn2)CCC1 849134724 MQLBYJKYSGVKCB-UHFFFAOYSA-N 215.256 1.639 0 50 BDAA C[C@H]1c2ccccc2CN1CC1=NCCN1 4850 SGOFAUSEYBZKDQ-JTQLQIEISA-N 215.300 1.565 0 50 BDAA in-vivo CCn1ccnc1[C@@H](O)c1ccc(OC)cc1 233884 LIYXRZIUENQRCL-LBPRGKRZSA-N 232.283 1.993 0 50 BDAA O=C([C@@H]1C[C@@H]1c1ccccc1)N1CCOCC1 293812 XFELRKSEVQXDDH-CHWSQXEVSA-N 231.295 1.649 0 50 BDAA O=C(O)[C@H]1CCCC[C@@H]1C(=O)N1CCCCC1 340614 HNJPLFABNAMDGK-QWRGUYRKSA-N 239.315 1.890 0 50 BDAA O=C(NC1CCCC1)[C@H]1CC=CC[C@H]1C(=O)O 475056 GFFQGBWDOUPKBF-WDEREUQCSA-N 237.299 1.712 0 50 BDAA CO[C@@H](C(=O)NC1CC1)c1ccccc1 566598 OEXGPRYSDVGBQY-LLVKDONJSA-N 205.257 1.653 0 50 BDAA COCC(=O)Nc1nc(-c2ccccc2)ns1 612697 MRXONCPGVXKHAR-UHFFFAOYSA-N 249.295 1.790 0 50 BDAA O=c1oc2cc(OCCO)ccc2c2c1CCC2 2071277 SETFEHFKYDBXBU-UHFFFAOYSA-N 246.262 1.653 0 50 BDAA COCCCNC(=O)COc1ccccc1 2181316 JDCPIMSJRGJVEV-UHFFFAOYSA-N 223.272 1.218 0 50 BDAA CCC(CC)[C@H]1N[C@H](C(=O)O)CS1 4829954 HHUQBDKRKKAATQ-YUMQZZPRSA-N 203.307 1.538 0 50 BDAA CCOc1ccc(Cn2ccccc2=O)nc1 225465899 XNMMXRRJSIHURN-UHFFFAOYSA-N 230.267 1.690 0 50 BDAA COc1cccc(CN2CCNC2=O)c1 116944660 GMTPXBSFZHPKIJ-UHFFFAOYSA-N 206.245 1.220 0 50 BDAA CCCCCOc1ccnc(C(=N)N)c1 61814608 LDDQMXMHSQFIER-UHFFFAOYSA-N 207.277 1.935 0 50 BDAA O[C@H]1CO[C@@H]2CO[C@H](c3ccccc3)O[C@H]2C1 77271607 JOJFKAZEBRNCFB-XQHKEYJVSA-N 236.267 1.250 0 50 BDAA in-vitro c1cnc(N2CCC[C@H](N3CCCC3)CC2)cn1 150893965 YQRIRAKZDSJSGA-ZDUSSCGKSA-N 246.358 1.931 0 50 BDAA CC(=O)n1[nH]c(=O)cc1Nc1ccccc1 238079574 XMDJWTYZKNNIPF-UHFFFAOYSA-N 217.228 1.580 0 50 BDAA CC(=O)N[C@H]1CCN(C(=O)OC(C)(C)C)C1 34213165 SLFZPSKIMUPQSR-VIFPVBQESA-N 228.292 1.132 0 50 BDAA C[C@@]1(CNC(=O)C2CC=CC2)CCCO1 123302295 QTTOKBVDWOGMEM-LBPRGKRZSA-N 209.289 1.638 0 50 BDAA CC(C)[C@H]1CCN1C(=O)c1ccc(C(N)=O)cc1 336587674 PUBMJDKDUKEUMA-GFCCVEGCSA-N 246.310 1.656 0 50 BDAA C[C@@H]1C[C@@H](C)[C@@H](C(=O)N2CC(OC(F)F)C2)O1 337624718 RAVQWONSASSDQU-BHNWBGBOSA-N 249.257 1.250 0 50 BDAA O=C1CCC[C@@]2(CCCO2)[C@@]12CCCO2 43763528 UWMNSJMFQALIFU-VXGBXAGGSA-N 210.273 1.838 0 50 BDAA Cc1nc(CO)c(Br)s1 220290850 DOYOCBDRIICRGX-UHFFFAOYSA-N 208.080 1.706 0 50 BDAA Cc1ccc(F)cc1-c1ccc(NCCO)nn1 97499415 XDBHEZMHTXTFHS-UHFFFAOYSA-N 247.273 1.995 0 50 BDAA O=c1ccc2c([nH]1)CN(Cc1ccccc1)CC2 90411699 IAXZYZLBSPZMGH-UHFFFAOYSA-N 240.306 1.933 0 50 BDAA CC(C)[C@]1(O)CN(S(=O)(=O)C(C)C)C[C@H]1C 91625685 FKSKNZZOMSUPHO-GHMZBOCLSA-N 249.376 1.063 0 50 BDAA Cc1cc(C)nc(NCc2noc(C)n2)n1 230906175 OEPKQJXGMXXPGB-UHFFFAOYSA-N 219.248 1.397 0 50 BDAA CC(CCO)(CCO)COCc1ccccc1 601204333 QOQSCPWLFOOGRD-UHFFFAOYSA-N 238.327 1.974 0 50 BDAA O=C1[C@@H]2C[C@@H](CN2)N1c1ccc(F)c(F)c1 299775048 KPUMEKKDEBWDRK-XVKPBYJWSA-N 224.210 1.042 0 50 BDAA CC[C@](C)(N)CNC(=O)NC1CCCCC1 725254774 BDWDOZQHXIOLRV-LBPRGKRZSA-N 227.352 1.746 0 50 BDAA CCCCN(CCO)c1c[nH]nc1CC 685948262 DSZGBZPFXMVKFF-UHFFFAOYSA-N 211.309 1.571 0 50 BDAA CN(C)c1ncccc1NC(=O)[C@H]1CCCO1 270015946 CXGYLCVSSDUYMB-SNVBAGLBSA-N 235.287 1.265 0 50 BDAA CSC1CCN(c2cc(C#N)cnn2)CC1 396999630 SPESQWYHLHIIAN-UHFFFAOYSA-N 234.328 1.680 0 50 BDAA COc1ccc2c(c1)[C@H](CC(=O)O)C(=O)N2 100008053 KUMQZWGBZRNGQO-QMMMGPOBSA-N 221.212 1.206 0 50 BDAA in-vitro O=c1c2ccccc2ccn1CCC1OCCO1 170596986 FYLGWMJZVDNZRO-UHFFFAOYSA-N 245.278 1.765 0 50 BDAA O=C(N[C@@H]1C[C@@H]2CC[C@H]1O2)c1ccsc1 1640910816 UIBGSOBICQTFCQ-IVZWLZJFSA-N 223.297 1.798 0 50 BDAA CCc1c(C)nn(C)c1NC(=O)c1cncn1C 1506396153 HCOVFDHVOQGHHC-UHFFFAOYSA-N 247.302 1.277 0 50 BDAA Cc1ccc(-c2nccn2[C@H]2COC[C@H]2O)o1 1875251390 FFSCMYLKSBIJGY-VHSXEESVSA-N 234.255 1.384 0 50 BDAA FC1(F)CNCC[C@H]1N1CCCCC1 307278456 UPDXYZUQHSQLGD-SECBINFHSA-N 204.264 1.470 0 50 BDAA COC(=O)[C@@H](CN)Cc1cccc(F)c1 20579365 PCJCLTWTQHCCRS-SECBINFHSA-N 211.236 1.116 0 50 BDAA in-vitro CCc1ccccc1CN1CC[C@H](CO)[C@@H](O)C1 573837390 RTIMBVXFDKXWAP-CABCVRRESA-N 249.354 1.424 0 50 BDAA NCc1ccc(OCC(F)(F)F)nc1 22215009 ZZQBFHLZCABDRY-UHFFFAOYSA-N 206.167 1.481 0 50 BDAA in-vitro Cc1ncc(CN(CCO)Cc2ccco2)[nH]1 1704336326 LSEYECVIMOWQMU-UHFFFAOYSA-N 235.287 1.306 0 50 BDAA N[C@@H]1CCC(=O)N(Cc2ccccc2)C1 34216957 QYWBKHBCEIIAMQ-LLVKDONJSA-N 204.273 1.136 0 50 BDAA in-vitro Cc1cccc(CN(C)c2nnc(CN)o2)c1C 1772705900 WPCHUGMPBZPUHX-UHFFFAOYSA-N 246.314 1.782 0 50 BDAA Fc1ccc(OCCCN2CCNCC2)cc1 19371683 KUBAKABDMNMEGZ-UHFFFAOYSA-N 238.306 1.500 0 50 BDAA c1cc(N2CCNCC2)c2cc[nH]c2c1 4639456 YZKSXUIOKWQABW-UHFFFAOYSA-N 201.273 1.578 0 50 BDAA in-vivo CC1(C)O[C@@H]2OC[C@]3(COC(C)(C)O3)[C@H]2O1 4543476 WGCOBUGUSFKJSL-LAEOZQHASA-N 230.260 1.016 0 50 BDAA O=C(O)CCCN1CCN(c2ccccc2)CC1 11864946 MVXISIOZCJFEFK-UHFFFAOYSA-N 248.326 1.673 0 50 BDAA in-vitro COc1cc(O)c(C(C)=O)c(OC)c1C 14814061 DUTVTRPNMVUOIS-UHFFFAOYSA-N 210.229 1.920 0 50 BDAA endogenous,in-man COc1cccc(NC(=O)CN2CCCC2)c1 15851711 JEJCXWZJOQISJG-UHFFFAOYSA-N 234.299 1.730 0 50 BDAA COc1ccc(OCCN2CCOCC2)cc1 19638308 DPBYTJYDUICGCQ-UHFFFAOYSA-N 237.299 1.406 0 50 BDAA NC(=O)c1cc(N2CC=CC2)nc2ccccc12 1144204319 LRYWULVXQRAZJW-UHFFFAOYSA-N 239.278 1.710 0 50 BDAA C=CC(=O)NCC1(c2ccncc2F)CC1 1875387200 TZSXVNRJOLQMKP-UHFFFAOYSA-N 220.247 1.555 0 50 BDAA CCc1onc([C@@H]2CCCOC2)c1C(=O)NC 1875306352 BETRGDYJUHHYRO-MRVPVSSYSA-N 238.287 1.491 0 50 BDAA O=C(C1=COc2ccccc2O1)N1CC[C@@H](F)C1 1775989573 PZWCITOGNSRSSQ-SECBINFHSA-N 249.241 1.870 0 50 BDAA C=CC(=O)N[C@@H](C)[C@@H](O)c1ccc(C)cc1 1776003344 KHSJAEPGQBJFSE-GXFFZTMASA-N 219.284 1.719 0 50 BDAA CC12CN3CC(C)(CN(C1)C3C1CCCC1)C2=O 19323062 IPDHULXWTDFBAD-UHFFFAOYSA-N 248.370 1.729 0 50 BDAA biogenic Nn1cnc2scc(-c3ccccc3)c2c1=O 81328 GAEPLNQOHWWKDK-UHFFFAOYSA-N 243.291 1.839 0 50 BDAA C[C@H](SC(=S)N1CCCC1)C(=O)O 241110 HKLKLWSFCZPILB-LURJTMIESA-N 219.331 1.573 0 50 BDAA O=C(O)Cn1cc(-c2ccccc2)nn1 194537 SRXSKSFFMPPQEU-UHFFFAOYSA-N 203.201 1.030 0 50 BDAA COc1ccc([C@H]2NC(=O)[C@@H](C)S2)cc1 295715 UTVSNADZGAVXTJ-HQJQHLMTSA-N 223.297 1.945 0 50 BDAA COc1cc(-c2ccnn2C)c(=N)[nH]c1C 2356142512 VVHMQHGHGCFTBQ-UHFFFAOYSA-N 218.260 1.212 0 50 BDAA O=C1C[C@](O)(C(F)(F)F)Oc2ccccc21 4141863 JXFPVSFDZGQZRR-SECBINFHSA-N 232.157 1.903 0 50 BDAA Cc1ccccc1-n1nnc(C(=O)O)c1C 6678049 FPTQZFMOMJCRLY-UHFFFAOYSA-N 217.228 1.582 0 50 BDAA Cc1cc([C@H](CCO)C[C@@H](C)O)ccn1 8701050 LIFCAEGXHCVVOE-ZYHUDNBSSA-N 209.289 1.627 0 50 BDAA CCN(Cc1cccs1)[C@H]1COC[C@H]1O 225846201 ZMEYSTHXTWSWNP-WDEREUQCSA-N 227.329 1.330 0 50 BDAA CC(C)(C)NC(=O)CNCc1ccco1 20056634 PLHJFMOBMRODGG-UHFFFAOYSA-N 210.277 1.284 0 50 BDAA c1ccc2nc(N3CCNCC3)ccc2c1 2020 XRXDAJYKGWNHTQ-UHFFFAOYSA-N 213.284 1.644 0 50 BDAA biogenic,in-man COC(=O)[C@H]1CC[C@@](C)(C(=O)OC)C1(C)C 160445 JTQKJWYDOXYYBH-PELKAZGASA-N 228.288 1.775 0 50 BDAA biogenic O=C1c2ccc(Br)cc2CC[C@@H]1O 39020513 CTUWDHRJTDLLHR-VIFPVBQESA-N 241.084 1.939 0 50 BDAA CN(CCN)C(=O)OCc1ccccc1 39952159 BEIBNZUDHJCOKR-UHFFFAOYSA-N 208.261 1.214 0 50 BDAA CC(C)NC(=O)N1CCCn2cncc2C1 72169616 NRWNZVFCTXHLGP-UHFFFAOYSA-N 222.292 1.207 0 50 BDAA O=C(NOCc1cccnc1)[C@H]1CCCCO1 152289836 WMTBEZSPVVYCLV-LLVKDONJSA-N 236.271 1.199 0 50 BDAA CC[C@H](N)C(=O)N1CCc2cccc(F)c21 335014299 PWWNMZXGIDSWCD-JTQLQIEISA-N 222.263 1.452 0 50 BDAA O=C(N[C@H]1CCC[C@H]1F)c1ccccn1 335838741 YAERDGXDXRWSHZ-BDAKNGLRSA-N 208.236 1.702 0 50 BDAA CCON1CCC(CC(=O)N2CC(C)C2)CC1 614025313 ITCXESGLOUCHED-UHFFFAOYSA-N 240.347 1.518 0 50 BDAA Cn1ccc(Nc2ccc(C(=O)O)cc2)n1 86780027 INOUVVOCLUGPBQ-UHFFFAOYSA-N 217.228 1.862 0 50 BDAA CCOC(=O)Cc1cncnc1Cl 40546518 HEDARYMFTQTCTI-UHFFFAOYSA-N 200.625 1.236 0 50 BDAA COC(=O)c1cccc([C@]2(C)CCNC2)c1 96027782 JOXAXTIQWBTGLX-CYBMUJFWSA-N 219.284 1.724 0 50 BDAA CC[C@H](C)n1nc(C(=O)OC)cc1C=O 238850444 BQPHECGZHZFRNO-ZETCQYMHSA-N 210.233 1.453 0 50 BDAA O=C1[C@H]2[C@@H]3[C@H]4[C@@H]2[C@@H]2[C@H]4[C@H]3[C@@]12Br 257359178 YWBXAUKSDNKZOM-YOCZIIDQSA-N 211.058 1.071 0 50 BDAA C(CN[C@@H]1C[C@H]2CC[C@H]1C2)CN1CCOCC1 250990432 CJEZUOKSVUQYRA-MELADBBJSA-N 238.375 1.487 0 50 BDAA CC1(C)COC([C@@H]2[C@@H]3C[C@@H]4C(=O)C[C@H]4[C@@H]32)OC1 257355704 CCXHNJMOGAKMHQ-JGEDTMQMSA-N 236.311 1.857 0 50 BDAA Nc1nnc(CNC(=O)C[C@@H]2C=CCC2)s1 534633696 YFXHUZMPTCGCGK-SSDOTTSWSA-N 238.316 1.093 0 50 BDAA CCCn1ncnc1[C@@H](C)NC(=O)c1ccon1 299761222 XJYIZDREFBMEBO-MRVPVSSYSA-N 249.274 1.167 0 50 BDAA CCCc1nc(N(C)Cc2cnn(CC)c2)no1 670457702 MDASGLTVHYAPBJ-UHFFFAOYSA-N 249.318 1.875 0 50 BDAA CC(C)[C@@H](NS(C)(=O)=O)c1ccccc1 48903790 NWDVNBBPUJCRTP-LLVKDONJSA-N 227.329 1.933 0 50 BDAA C=CC(=O)N(C)C[C@@H](C)c1nccs1 1346082299 VIOAYFSHIGKFMN-MRVPVSSYSA-N 210.302 1.891 0 50 BDAA C=CC(=O)NCc1noc2ccc(F)cc12 1346101029 UMNVBTYMLHKFCN-UHFFFAOYSA-N 220.203 1.769 0 50 BDAA CCCNC(=O)[C@@H](N)Cc1ccccc1 55278681 GURZATZWEMIWEC-NSHDSACASA-N 206.289 1.083 0 50 BDAA in-vitro COC(=O)c1cc(Br)cc(N)c1F 62350387 OPHPFMGGUDZNOU-UHFFFAOYSA-N 248.051 1.957 0 50 BDAA in-vitro Cc1nc(C)c(C)c(N[C@H]2C[C@H]3OCC[C@@H]23)n1 1565506394 HCMLXGQHKQNSAS-SDDRHHMPSA-N 233.315 1.991 0 50 BDAA CC(C)(C)[C@H](N)C1(O)CCSCC1 958527815 FCPJAHZMSLJOSP-QMMMGPOBSA-N 203.351 1.618 0 50 BDAA OC[C@@H]1CCCCN1CCNCc1ccncc1 952988518 QKBPARQXAMJWJS-AWEZNQCLSA-N 249.358 1.018 0 50 BDAA CC[C@H](C)OCC(=O)N1CC[C@@H](C)[C@H](OC)C1 170087434 GWPJDTPIELLXPT-GRYCIOLGSA-N 243.347 1.685 0 50 BDAA Cc1cccc(C[C@@H](CO)NC(=O)C2CCC2)c1 191095520 SFFAJVQNAFQCHR-AWEZNQCLSA-N 247.338 1.815 0 50 BDAA CN(c1cc(CO)c(F)cn1)C1CCC1 663671436 CGFIFSAVEHLUBX-UHFFFAOYSA-N 210.252 1.702 0 50 BDAA CN(C[C@H]1CCCN1C)C1CCSCC1 32540668 AJSBBTJNIGSNFN-GFCCVEGCSA-N 228.405 1.908 0 50 BDAA O=C(c1cc2ccccn2c1)N1CCC[C@@H]1CO 153969754 WNRJJODPJHHQJL-CYBMUJFWSA-N 244.294 1.536 0 50 BDAA Nc1nc2cc(Br)ccc2[nH]1 26898551 YLKNNXAMJFCCPY-UHFFFAOYSA-N 212.050 1.908 0 50 BDAA in-vitro C=CC(=O)NC[C@@H]1CCC[C@H](C(F)(F)F)O1 1120553598 GFSLEEAMXMMGSW-JGVFFNPUSA-N 237.221 1.789 0 50 BDAA O=C(O)/C=C/c1cccc2c1OCCO2 4028612 FMTGNGBHGBNWFS-SNAWJCMRSA-N 206.197 1.556 0 50 BDAA biogenic CN(C)CCOc1ccc(Br)nc1 231745388 BTSNEJBRRFVGAM-UHFFFAOYSA-N 245.120 1.785 0 50 BDAA O=C1[C@H](N2CCC3(CCC3)C2)CCN1C1CC1 123347694 FOHWKRSKCNLCDX-GFCCVEGCSA-N 234.343 1.626 0 50 BDAA CCOC(=O)[C@@H]1CCc2sc(N)nc21 11920123 WPXJXXKAEGZYSK-RXMQYKEDSA-N 212.274 1.318 0 50 BDAA in-vitro CCOC(=O)[C@H](c1ccccc1)S(=O)(=O)O 4800550 PCVCTIGKSSKWKX-VIFPVBQESA-N 244.268 1.179 0 50 BDAA COc1cc(C(F)(F)F)c(C(N)=O)cn1 77593 VFLNKWOUCVJBOA-UHFFFAOYSA-N 220.150 1.208 0 50 BDAA in-vitro N[C@@H]1CCN(C(=O)OCc2ccccc2)C1 4203757 FPXJNSKAXZNWMQ-LLVKDONJSA-N 220.272 1.356 0 50 BDAA in-vitro CC(C)(C)OC(=O)N[C@@H]1C[C@@H]2C[C@@H](N)C[C@@H]21 1857782006 DMIZCRONWLBTES-QCLAVDOMSA-N 226.320 1.637 0 50 BDAA C=CC(=O)NC[C@@H]1CC(C)(C)CC[C@H]1O 1875369102 QHZDEAUGFRBDED-VHSXEESVSA-N 211.305 1.476 0 50 BDAA Nc1nc(C(F)(F)F)ccc1C(=O)O 38246977 KGAHVTPLUOJADL-UHFFFAOYSA-N 206.123 1.381 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CCO[C@@H](CCO)C1 38530152 VUDVZUAUPOAVLM-VIFPVBQESA-N 231.292 1.005 0 50 BDAA in-vitro CCc1ccc(OCC(=O)N2CC[C@H](N)C2)cc1 152253677 UQKPAJJNWFXJGE-LBPRGKRZSA-N 248.326 1.187 0 50 BDAA CCc1ccc(CN2C[C@H](C(=O)O)CC2=O)nc1 65468852 ZODKBGIBHWHHNR-SNVBAGLBSA-N 248.282 1.077 0 50 BDAA CC(C)(O)C1CN(C(=O)c2ccco2)C1 408425056 ZUXIYOVGSHSGLB-UHFFFAOYSA-N 209.245 1.123 0 50 BDAA Cc1nccn1CCCN(C)C[C@H]1CCOC1 336711416 RFCAKSBLBVMVIO-CYBMUJFWSA-N 237.347 1.550 0 50 BDAA O=C(c1c(F)ccc2n[nH]cc12)N1CCCC1 2325779076 FGTMKTCPWFYFKE-UHFFFAOYSA-N 233.246 1.938 0 50 BDAA CCOc1ccccc1N1C[C@@H](C(=O)O)CC1=O 266699 OBDVPBLMUOHJQO-VIFPVBQESA-N 249.266 1.523 0 50 BDAA NC(=O)c1sc2nc3c(cc2c1N)CCCC3 282955 BITZABPDSCHXKS-UHFFFAOYSA-N 247.323 1.856 0 50 BDAA Cc1[nH]c2ccccc2c1C(=O)C(=O)NC1CC1 2492545 MGJSSMIIYLETCX-UHFFFAOYSA-N 242.278 1.938 0 50 BDAA CCOC(=O)c1cc(OCC)ccc1O 2566136 BSRPONIXRNBZGU-UHFFFAOYSA-N 210.229 1.968 0 50 BDAA Cc1ccccc1C[C@]1(C(=O)O)CCCN1 4241030 IMLACNKYARHFMP-ZDUSSCGKSA-N 219.284 1.744 0 50 BDAA Cn1c(=O)n(C)c2cc(CNC(C)(C)C)ccc21 6744362 WDZVCIAQKGMNCG-UHFFFAOYSA-N 247.342 1.765 0 50 BDAA COC(=O)c1n[nH]c(C)c1Br 8730180 QOTBTHHHTJJTRR-UHFFFAOYSA-N 219.038 1.267 0 50 BDAA O=C1C[C@H]2C[C@H]1[C@@H](O)CC21SCCCS1 101054696 YYDZCJCWWBCYRK-MRTMQBJTSA-N 244.381 1.913 0 50 BDAA CS[C@H](C)CNC(=O)N[C@H](C)[C@H]1CCCO1 246772388 RFWHLZYFKTWYSS-OPRDCNLKSA-N 246.376 1.605 0 50 BDAA COC(=O)[C@H](N)C12CC3CC(CC(C3)C1)C2 57582482 LHKFCXJRGNQYNN-ZQMDXNIRSA-N 223.316 1.703 0 50 BDAA COC(=O)c1cnc(OC)cc1Cl 114868408 WAYNSSWMZJRJKH-UHFFFAOYSA-N 201.609 1.530 0 50 BDAA OC1(c2ccc(Br)nc2)CC1 307457317 FRSKOMIFJYRAHH-UHFFFAOYSA-N 214.062 1.826 0 50 BDAA O=c1cc(Br)c2ccncc2[nH]1 113382084 HXNAZEIWAPMMDE-UHFFFAOYSA-N 225.045 1.686 0 50 BDAA COc1cc(N2C[C@H](C)O[C@H](C)C2)ccc1N 29753798 OQMDAGZSLXKJAG-AOOOYVTPSA-N 236.315 1.891 0 50 BDAA O=C([C@@H]1C[C@H]2CC[C@H]1O2)N1CC(OC(F)F)C1 437610851 ZCGILCNJAIVEIA-FTLITQJKSA-N 247.241 1.004 0 50 BDAA O=C1OCCN1c1ccccc1-n1cnnc1 65383531 FVSJZBZGVSNYEP-UHFFFAOYSA-N 230.227 1.224 0 50 BDAA O=C(O)[C@H]1CC=CC[C@@H]1C(=O)NCc1ccco1 168403 CKLUNBZKIOXZED-QWRGUYRKSA-N 249.266 1.563 0 50 BDAA CN[C@H](C)c1cn(-c2ccc(O)cc2)nn1 258794114 QMPVPXJQFPKCOJ-MRVPVSSYSA-N 218.260 1.253 0 50 BDAA Cc1nc(C)c(C)c(N(C)CCC(=O)O)n1 257665781 YHQLIPMXMDDQMH-UHFFFAOYSA-N 223.276 1.313 0 50 BDAA Cc1cccc(/C=C/C(=O)N2CCNC[C@H]2C)c1 124424060 COAIMXDGZOXBKM-KTRBRXNASA-N 244.338 1.829 0 50 BDAA Cc1cc(=NC(=O)[C@H]2CCCO[C@@H]2C)[nH]nc1C 362437697 OJKUDCVDADQMQA-MNOVXSKESA-N 249.314 1.269 0 50 BDAA COC[C@@H]1CN(c2cnccn2)CC(C)(C)O1 285249333 ZAPYPLNLKIFOPW-JTQLQIEISA-N 237.303 1.107 0 50 BDAA Nc1ccc(OC(F)(F)F)cc1C=O 71790237 STNMHOIAVBHDGF-UHFFFAOYSA-N 205.135 1.980 0 50 BDAA Cc1csc2c(=O)n(Cc3ncc[nH]3)cnc12 32540565 LLNZMRBOFPNNKQ-UHFFFAOYSA-N 246.295 1.538 0 50 BDAA Cc1cnc(N2CCO[C@H](CF)C2)s1 334659710 SSRMXOPIOAKXPK-MRVPVSSYSA-N 216.281 1.626 0 50 BDAA CN1C[C@H]2CC[C@H](CC1=O)N2CC1CCCC1 335172007 ZEXXDTNZJTWLKL-CHWSQXEVSA-N 236.359 1.872 0 50 BDAA C[C@H]1COCC[C@@H]1NC(=O)CC(C)(F)F 335862247 CWROGVCYMIFBRZ-YUMQZZPRSA-N 221.247 1.573 0 50 BDAA CCC(=O)NCc1nc2cc(F)ccc2o1 336489134 MERNRXBLJAGVGT-UHFFFAOYSA-N 222.219 1.993 0 50 BDAA O=c1[nH]ncc2ccn(Cc3ccccc3)c12 261507970 OKPAQVDUXXJLBG-UHFFFAOYSA-N 225.251 1.773 0 50 BDAA C[C@H]1[C@H](CO)CN1C(=O)OC(C)(C)C 710676188 GCKYULDQJWNXBA-YUMQZZPRSA-N 201.266 1.234 0 50 BDAA Cn1ccnc1-c1ccc(F)c(N)c1F 675058982 FLLUSSCWGXXXED-UHFFFAOYSA-N 209.199 1.948 0 50 BDAA CC[C@H](C(=O)NCC1CCC1)N(C)CC 952867834 TVBHELLRKRHBQK-LLVKDONJSA-N 212.337 1.633 0 50 BDAA C[C@@H]1CCC[C@@H](Cn2cnnc2[S@](C)=O)C1 185530421 JYADLGWDIFHFGT-LYGAQUJYSA-N 241.360 1.842 0 50 BDAA COC(=O)Cc1ccc(C(F)(F)F)nc1 91304976 HMZVFXFYWDERMR-UHFFFAOYSA-N 219.162 1.816 0 50 BDAA in-vitro Cc1cn2c(NC(=O)[C@@H]3CCOC3)cccc2n1 1857732869 KYVXCZAEKBOELA-SNVBAGLBSA-N 245.282 1.618 0 50 BDAA CSCCCN(C)C1CCN(C)CC1 2498653 SSTZDADKUZXFKN-UHFFFAOYSA-N 216.394 1.766 0 50 BDAA CCc1[nH][nH]c(=NC(=O)c2ccccn2)c1CC 1875244636 XDNGZHHQWKMVNG-UHFFFAOYSA-N 244.298 1.604 0 50 BDAA O=C(O)c1ccc(CN2CCCC2=O)cc1 4206126 MXSDEKJNUFFBSR-UHFFFAOYSA-N 219.240 1.507 0 50 BDAA in-vitro C[C@H]1CN(C(=O)[C@@H]2COCCN2)c2ccccc21 237622966 OVSYXVYSIMMXNF-JQWIXIFHSA-N 246.310 1.125 0 50 BDAA O=C(NCc1cccnc1)C1(F)CCCC1 771840604 RTUVGPHAYGYKFF-UHFFFAOYSA-N 222.263 1.980 0 50 BDAA CCOC(=O)c1c(C)n(O)c2ccccc2c1=O 19691638 VMHWBGQENVYJHO-UHFFFAOYSA-N 247.250 1.724 0 50 BDAA COc1cc(C)c([S@@](=O)O)c(C)c1 200528414 SWDPVMKPKJYRCH-UHFFFAOYSA-N 200.259 1.893 0 50 BDAA O=C(O)CCc1nc(-c2ccncc2)no1 3882919 QQAOPUYDACUNLY-UHFFFAOYSA-N 219.200 1.149 0 50 BDAA in-vitro C[C@]1(NC(=O)c2cccc(C(=O)O)c2)CCOC1 164865017 OTUOSKKXFSMSSH-ZDUSSCGKSA-N 249.266 1.294 0 50 BDAA O=C(CNc1ccccn1)N1CCCC2(CC2)C1 1875270741 JBFAWKYJEATARA-UHFFFAOYSA-N 245.326 1.896 0 50 BDAA CCN(CC)[C@H]1CCN(C(=O)N2CCC2)C1 1875286526 VKMRWUOOGVTKDV-NSHDSACASA-N 225.336 1.228 0 50 BDAA Cc1cc(N2CCOCC2)nc(C(F)(F)F)n1 1875275358 BVDWZNUKLLKTIW-UHFFFAOYSA-N 247.220 1.640 0 50 BDAA FC(F)CNc1n[nH]c(-c2cnsn2)n1 1775987503 KAECLLMKXZDNRN-UHFFFAOYSA-N 232.219 1.000 0 50 BDAA CO[C@@H](C)C1=NN(c2nc(C)cc(C)n2)C(=O)C1 899346729 URHYZYZSTPVBIJ-VIFPVBQESA-N 248.286 1.221 0 50 BDAA CN(Cc1ccoc1)C(=O)[C@H]1CCCNCC1 534638546 LOAKSDNCTXGDRT-LBPRGKRZSA-N 236.315 1.628 0 50 BDAA O=C(O)[C@@H]1CCCN1C(=O)Nc1ccccc1 32133 ZEEAHHXBZHTCOI-JTQLQIEISA-N 234.255 1.768 0 50 BDAA Cc1sc2ncn3cnnc3c2c1C 72447 CHSCODSBFVPMSQ-UHFFFAOYSA-N 204.258 1.956 0 50 BDAA CN(C)CC(=O)c1c[nH]c2ccccc12 117500 HEQAZZLMFKEHFY-UHFFFAOYSA-N 202.257 1.912 0 50 BDAA Cc1ccc(Nc2cc(=O)n(C)c(=O)[nH]2)cc1C 267690 GRCBYCDNGBXOKU-UHFFFAOYSA-N 245.282 1.434 0 50 BDAA NC1=NC(=O)[C@@H](Cc2cccc(Cl)c2)S1 1298843 RNOYYYMIUKPDIH-MRVPVSSYSA-N 240.715 1.839 0 50 BDAA Cc1c(C)n(CCc2c[nH]cn2)ccc1=O 1384425 YHORDFVTQPUJJX-UHFFFAOYSA-N 217.272 1.431 0 50 BDAA CCCCOc1c(OCCCC)c(=O)c1=O 1704225 XBRWELTXMQSEIN-UHFFFAOYSA-N 226.272 1.640 0 50 BDAA investigational CCOC(=O)C(CCCN(C)C)C(=O)OCC 2166421 HPJWCZSMLHGECP-UHFFFAOYSA-N 245.319 1.071 0 50 BDAA c1nnnn1C12CC3CC(CC(C3)C1)C2 4955287 KFQREURXCYHWIC-UHFFFAOYSA-N 204.277 1.598 0 50 BDAA CC(C)(CO)NC(=S)Nc1ccccc1 6364132 PCNGWFKGHXJWRQ-UHFFFAOYSA-N 224.329 1.744 0 50 BDAA Cc1cccc(C)c1Nc1nc(=O)c(C)n[nH]1 8997547 ZMJAHDIPFMOQGY-UHFFFAOYSA-N 230.271 1.834 0 50 BDAA O=C1[C@@H]2[C@@H](C(=O)N1C1CCCC1)[C@H]1C=C[C@H]2C1 101011800 JXFCGNHRVPBFJL-QSFUFRPTSA-N 231.295 1.736 0 50 BDAA C[C@H]1[C@@H](C)SCCN1CCCC(=O)O 118534052 HZKIEGBFAXRMKI-DTWKUNHWSA-N 217.334 1.677 0 50 BDAA CC1(C)OC(=O)C(=C(O)c2ccccc2)C(=O)O1 100667753 RVMXFSOMMMCGSV-UHFFFAOYSA-N 248.234 1.792 0 50 BDAA Cc1ccccc1CNCCOCCO 10436216 QAGJERNBYWMNQI-UHFFFAOYSA-N 209.289 1.094 0 50 BDAA CC(C)(C)OC(=O)N1CCC(=O)C1(C)C 42384229 HCBZLIKTIBTGNK-UHFFFAOYSA-N 213.277 1.975 0 50 BDAA in-vitro CCOC(=O)Cc1ccc(OC)c(OC)c1 164408 WZKCZNJTDZCNMH-UHFFFAOYSA-N 224.256 1.809 0 50 BDAA biogenic,in-vitro CNC(=O)NCc1c(F)cccc1F 213417655 QWBIDPZADBUWIX-UHFFFAOYSA-N 200.188 1.394 0 50 BDAA Cc1noc([C@H](C)N2CCN(C)C[C@H]2C)n1 252511436 GTAGSBKVJLOMTD-BDAKNGLRSA-N 224.308 1.075 0 50 BDAA O=C1CC(c2ccc(F)cc2Cl)CC(=O)N1 236249570 UBXMWHWPXPHBKT-UHFFFAOYSA-N 241.649 1.999 0 50 BDAA Ic1ccc2nonc2c1 35323441 JFMQEVNIDXHTSG-UHFFFAOYSA-N 246.007 1.827 0 50 BDAA FC[C@H]1CN(Cc2ccccn2)CCCO1 334646769 LBBFGUFMRDTNBC-LBPRGKRZSA-N 224.279 1.642 0 50 BDAA CO[C@H](C)CSc1nnnn1C1CC1 180749079 ZUVFCCJTAALGGL-ZCFIWIBFSA-N 214.294 1.135 0 50 BDAA C[C@H]1N(C)CCC[C@@]1(O)c1ccccc1 71773092 UWCHAPASBQUAQW-YPMHNXCESA-N 205.301 1.988 0 50 BDAA CC(C)CNC(=O)COc1ccccc1F 49535055 ZPZMTBBODFTGGU-UHFFFAOYSA-N 225.263 1.977 0 50 BDAA c1cn(Cc2ccc(-c3cncnc3)nc2)cn1 84603811 KYMVEIFESFPIQQ-UHFFFAOYSA-N 237.266 1.783 0 50 BDAA COc1ccc(-c2cc(NN)nc(C)n2)cc1 45918609 YOAACGVNQVABOL-UHFFFAOYSA-N 230.271 1.746 0 50 BDAA Cc1nccnc1N1C[C@H](C(C)C)[C@@H](N(C)C)C1 91677144 MNXZVQTWXQJKTC-OLZOCXBDSA-N 248.374 1.807 0 50 BDAA Cn1nc(Br)c(Br)n1 95093387 BNHACSBPYOBEEC-UHFFFAOYSA-N 240.886 1.340 0 50 BDAA O=C(c1cc(F)c[nH]1)N1CC2(CCOC2)C1 294467965 PNVLZGCCDKHQIV-UHFFFAOYSA-N 224.235 1.016 0 50 BDAA CCn1nc(-c2ccc(OC)nc2)nc1N(C)C 96166885 NVRLCLNKKNYRLT-UHFFFAOYSA-N 247.302 1.435 0 50 BDAA Cc1ccc2ncnc(N[C@@H]3COC[C@H]3O)c2c1 296098008 UINRNYRVRAFHIG-VXGBXAGGSA-N 245.282 1.110 0 50 BDAA O=c1cc(Br)cnn1C1CCC1 606242797 QIWYQFQPFYNPJS-UHFFFAOYSA-N 229.077 1.731 0 50 BDAA CN(C)c1ccc(C[C@@H]2CCCNC2)nn1 252495793 PAJIQEFTVGFOHB-JTQLQIEISA-N 220.320 1.085 0 50 BDAA CCOC(=O)c1nc(C(F)(F)F)ccc1O 263625220 XULCOHZOTZQVSG-UHFFFAOYSA-N 235.161 1.983 0 50 BDAA COC(=O)C1(Oc2cccc(F)c2)CC1 263624211 OJWJLOMQMNOWTL-UHFFFAOYSA-N 210.204 1.910 0 50 BDAA Cc1cnccc1N1CCN([C@@H]2CCOC2)CC1 366430086 MMTNHTOWPLMQJK-CYBMUJFWSA-N 247.342 1.301 0 50 BDAA COCCC(=O)NCC1(CN2CCCC2)CC1 824371958 GXDWRRDHYQSNTO-UHFFFAOYSA-N 240.347 1.015 0 50 BDAA CCCc1cnc(N(C)C[C@H]2CCCN2C)nc1 584888557 CICKBLTUAPVVKI-CYBMUJFWSA-N 248.374 1.960 0 50 BDAA C=CC(=O)N[C@@H]1C[C@H](OCC)[C@@]12CCCO2 1336703159 YBYBAMGXJBIBDO-JFGNBEQYSA-N 225.288 1.015 0 50 BDAA C=CC(=O)NCc1nccc2c1CCCC2 1346090635 KNDZOLSTGWGRGZ-UHFFFAOYSA-N 216.284 1.763 0 50 BDAA Cc1ccc2c(c1)N1CCNC[C@@H]1CC(=O)N2 66054750 CQWBTNMXUFIACV-JTQLQIEISA-N 231.299 1.115 0 50 BDAA in-vitro O=Cc1cc(C(=O)O)cc(Br)c1O 950757286 PNSZBDCRUVMPKG-UHFFFAOYSA-N 245.028 1.665 0 50 BDAA C[C@@H]1OCC[C@H]1Sc1nccn2cnnc12 271451650 YWQIOQUFJSVUGX-JGVFFNPUSA-N 236.300 1.394 0 50 BDAA Nc1cc2cn[nH]c2cc1Br 89197059 DKMFIJAMIVLPHS-UHFFFAOYSA-N 212.050 1.908 0 50 BDAA in-vitro CC1(C)CCCN(C(=O)[C@H]2C[C@H](F)CN2)C1 188392420 GWVGRUBIAAXJKN-VHSXEESVSA-N 228.311 1.335 0 50 BDAA CC[C@H](Oc1ccc(C)c(F)c1)C(N)=O 192576018 VSKUFBHHLPVYLI-JTQLQIEISA-N 211.236 1.777 0 50 BDAA O=C(CCc1ccncc1)NCc1ccns1 585124015 BGDXBYRQNLZKTG-UHFFFAOYSA-N 247.323 1.787 0 50 BDAA Cn1cc[nH]c(=N[C@H]2CCC[C@@H]2C(C)(C)C)c1=O 585114059 NPYKHGJNHNDYPD-QWRGUYRKSA-N 249.358 1.829 0 50 BDAA COc1ccc2c(c1OC)C(C)=N[C@H](C)C(=O)N2 1615058632 SGWSBKWLOOOXHP-MRVPVSSYSA-N 248.282 1.853 0 50 BDAA CCC[C@H]1CN([C@@H](CC)C(=O)O)CCO1 263576484 QMVCAWHYAIHVBV-UWVGGRQHSA-N 215.293 1.351 0 50 BDAA CCCC[C@H](CN)NS(=O)(=O)c1ccco1 225426825 DIUNALVAJVVLLR-SECBINFHSA-N 246.332 1.075 0 50 BDAA O=C(OCc1ccccc1)N1CCC(O)CC1 161960 JKIUUDJOCYHIGY-UHFFFAOYSA-N 235.283 1.780 0 50 BDAA in-vitro OCc1ccc(I)cc1 403413 CNQRHSZYVFYOIE-UHFFFAOYSA-N 234.036 1.784 0 50 BDAA in-vitro Cn1nc(-c2ccccc2)c2c1CCNCC2 1800408215 CGEPNBAOCXKIFX-UHFFFAOYSA-N 227.311 1.775 0 50 BDAA O=C1c2ccccc2[C@@H]2C[C@H](O)c3cccn3N12 395911 PBOWLBFDQXXGCY-STQMWFEESA-N 240.262 1.758 0 50 BDAA Nc1cncc(N2CCC(c3cc[nH]n3)CC2)n1 1857672685 WXLGVXXGISMWOR-UHFFFAOYSA-N 244.302 1.166 0 50 BDAA O=C1C[C@@H]2C(=O)OC[C@@H]2CCc2ccccc21 401389 SZYNICNRODGOLA-JQWIXIFHSA-N 230.263 1.995 0 50 BDAA COc1cccc(-c2cc(N)n(C)n2)c1 26511844 FXIWGYYBITYODW-UHFFFAOYSA-N 203.245 1.678 0 50 BDAA in-vitro CN1CCN(CCOc2ccccc2C=O)CC1 19201182 LPKVLSKAKVNXOV-UHFFFAOYSA-N 248.326 1.125 0 50 BDAA CNC(=O)c1ccc(F)cc1Br 9494829 FLTQCBCOHJWXTO-UHFFFAOYSA-N 232.052 1.948 0 50 BDAA Cc1c([C@H](C)N)cnn1-c1ccccn1 4343455 OGRPHIGFGXFUOU-QMMMGPOBSA-N 202.261 1.595 0 50 BDAA in-vitro Nc1ncnc(Nc2ccc(F)cc2)n1 89384 CGCAZIWUCXRTKW-UHFFFAOYSA-N 205.196 1.337 0 50 BDAA in-vitro Brc1cncc(-c2nnco2)c1 8729910 XZTKHSIEZHFTFG-UHFFFAOYSA-N 226.033 1.894 0 50 BDAA in-vitro COc1ccc([C@@H](N)CO)cc1Cl 12404639 CBAZHIJEXPNXOM-QMMMGPOBSA-N 201.653 1.341 0 50 BDAA in-vitro CC(C)C[C@H]1CCN(C(=O)CCCN)C1 236665591 ROUWQVKJTDXUMH-LLVKDONJSA-N 212.337 1.620 0 50 BDAA COC(CNC(=O)[C@@]1(C)C[C@H]2CC[C@H]1C2)OC 1181378848 DOSLBHPRQPRPPW-KWBADKCTSA-N 241.331 1.548 0 50 BDAA CCC[C@@H]1CN=C(N[C@@H](C)CSC)N1 1776004202 OKCKYAXXZXIXMC-DTWKUNHWSA-N 215.366 1.455 0 50 BDAA CCn1nncc1CNC1CCCCC1 417841892 PLAHWUNNLFXMOW-UHFFFAOYSA-N 208.309 1.720 0 50 BDAA C[C@@H]1CN(c2nc3cnccc3n2C)CC[C@@H]1O 686552253 ZJMCKIULFUYRMM-SKDRFNHKSA-N 246.314 1.175 0 50 BDAA Cc1cccnc1CC(=O)N1CCC[C@H](O)CC1 393461575 LZYISQXPRLDJSX-LBPRGKRZSA-N 248.326 1.306 0 50 BDAA CN1CCCC[C@@H]1c1nnc2n1CCOCC2 2100534580 OHPDRZKKQDEYBI-SNVBAGLBSA-N 236.319 1.008 0 50 BDAA CC(C)N1[C@@H](C)C[C@H](O)N1C(=O)c1ccccc1 41576 XSNLKFLESZIFBM-AAEUAGOBSA-N 248.326 1.865 0 50 BDAA O=C(NCc1ccccc1)N1CCOCC1 227504 ZNBFGKICJUHTRT-UHFFFAOYSA-N 220.272 1.228 0 50 BDAA COC(=O)CN1C(=O)CSc2ccccc21 259740 CGYAXVWTGNEERF-UHFFFAOYSA-N 237.280 1.298 0 50 BDAA CC(C)(C)NC(=O)[C@H]1CCCC[C@@H]1C(=O)O 397873 MDYLQMLQBRWTPP-IUCAKERBSA-N 227.304 1.792 0 50 BDAA in-vitro CC(=O)NC[C@@H](O)c1c[nH]c2ccccc12 408648 RPKCNFKRDJNOSS-GFCCVEGCSA-N 218.256 1.337 0 50 BDAA CCOC(=O)C(=O)c1ccc(N(C)C)cc1 1606316 IEQWYUJSPBZCTP-UHFFFAOYSA-N 221.256 1.498 0 50 BDAA Cc1nc(N)nc(Cl)c1Br 1671813 HSYWUFCGTXDANS-UHFFFAOYSA-N 222.473 1.783 0 50 BDAA CCCn1nccc1Nc1nc(C)n(C)n1 2356145877 LVIKOIXWAXLWKG-UHFFFAOYSA-N 220.280 1.474 0 50 BDAA COCCNC(=O)COc1ccccc1C 2948629 UOTRTRKEJVWESH-UHFFFAOYSA-N 223.272 1.136 0 50 BDAA N=C1SCCN1C[C@@H](O)c1ccccc1 3860556 UTHQDRBQLOYOFO-SNVBAGLBSA-N 222.313 1.704 0 50 BDAA CCn1nnnc1NCc1ccccc1C 8340150 LBXVSZZPIRCTMR-UHFFFAOYSA-N 217.276 1.614 0 50 BDAA CCOC(=O)c1cnn(-c2ccccc2)c1O 100566926 GHPBPAOVPFJPLH-UHFFFAOYSA-N 232.239 1.755 0 50 BDAA O=c1ccn(CC[C@H]2CCCO2)c2ccnn12 253419043 HGGVINPTPSFDHW-SNVBAGLBSA-N 233.271 1.065 0 50 BDAA O=C([C@@H]1CCCNC1)N1CCCCCC1 4287454 RXLCUJOYUJWMPG-LLVKDONJSA-N 210.321 1.389 0 50 BDAA in-vitro c1ccc(-n2nnnc2N2CCCCC2)cc1 4784718 PHLPROWMRIIMST-UHFFFAOYSA-N 229.287 1.653 0 50 BDAA O=C(NCc1ccco1)[C@@H]1CC12CCNCC2 70251776 RNVQFUPLVJWBGE-NSHDSACASA-N 234.299 1.286 0 50 BDAA CC1(C)CC(N[C@@H]2C[C@@H]3CCCCN3C2=O)C1 334520556 ZWBORMJMSHKXBX-NWDGAFQWSA-N 236.359 1.918 0 50 BDAA CC(=O)N[C@@H](CC(=O)O)c1ccccc1C 41234585 XQJVFATYXKRTCM-NSHDSACASA-N 221.256 1.647 0 50 BDAA Cc1cnc(CNC(=O)C[C@@H]2CCCOC2)cn1 426382718 MVZDMAHERVIHKA-NSHDSACASA-N 249.314 1.218 0 50 BDAA C[C@@H](O)C[C@H]1Cc2cccc(O)c2C(=O)O1 221085683 KMVYZEIWFKLMPP-APPZFPTMSA-N 222.240 1.245 0 50 BDAA C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1O 84250045 YMSRLPJZNWGMAM-SFYZADRCSA-N 201.266 1.234 0 50 BDAA CCn1nc(-c2cccnc2)nc1N(C)C 426518332 NWXSQGOQCOZHNH-UHFFFAOYSA-N 217.276 1.426 0 50 BDAA C[C@H]1CN(C(=O)OC(C)(C)C)C(=O)CC1=O 98181576 RBIJPKRRQHYYFP-ZETCQYMHSA-N 227.260 1.359 0 50 BDAA COc1ccc(-c2nnc(C)s2)c(OC)n1 426515446 AJNYKHOIANAYTA-UHFFFAOYSA-N 237.284 1.926 0 50 BDAA CCOC(=O)C1(C)CCC2(CC1)OCCO2 95628597 VFWAGFFGWYTECB-UHFFFAOYSA-N 228.288 1.873 0 50 BDAA CCCCCC[C@H](N)COCCOC 232943576 WZNUSOKAWGXODA-NSHDSACASA-N 203.326 1.947 0 50 BDAA c1cn(CC2CC2)c(C2CCNCC2)n1 96032233 KYFVWWONXJDFQJ-UHFFFAOYSA-N 205.305 1.760 0 50 BDAA O=C(Nc1cncc(F)c1)[C@@H]1CCOC1 281257465 GPOCDKSAWDFIPD-SSDOTTSWSA-N 210.208 1.196 0 50 BDAA Cc1ccc(-c2cncn2C)c(CO)c1 665207797 ZHLOVDHNOVTCIA-UHFFFAOYSA-N 202.257 1.888 0 50 BDAA CCC(CC)[C@H](N)[C@@]1(O)CCSC1 958527849 GQEIZMJGIAGARZ-VHSXEESVSA-N 203.351 1.618 0 50 BDAA Cc1cnc(N[C@H](CO)CC(C)(C)C)nc1 270225253 IHNUCAGIJPFRRX-JTQLQIEISA-N 223.320 1.994 0 50 BDAA Cc1ccc2c(c1)C1(CCNCC1)C(=O)N2 165302065 KEHIDERZOCRCEX-UHFFFAOYSA-N 216.284 1.568 0 50 BDAA CON(C)C(=O)c1c(N)cccc1Cl 82514923 QJYDXDPTFRJRCP-UHFFFAOYSA-N 214.652 1.556 0 50 BDAA in-vitro COC(=O)c1ccc(Cl)c(C(=O)O)c1 90513321 YHXPAIMKXLFOOT-UHFFFAOYSA-N 214.604 1.825 0 50 BDAA in-vitro COc1cc(NC(=O)[C@@H]2CCCO2)ccc1F 189419764 CTTUHULQGVUHCT-JTQLQIEISA-N 239.246 1.952 0 50 BDAA C[C@H](CNC(=O)c1cccc2c1CCC2)C(=O)O 192882669 HRSLHAKQOPPALE-SECBINFHSA-N 247.294 1.626 0 50 BDAA O[C@@]1(CNCc2ccccc2)CN2CCC1CC2 714054213 PSVQWEOVNFHSGL-HNNXBMFYSA-N 246.354 1.233 0 50 BDAA Cc1cc(C)nc(NCc2cccc(N)n2)n1 1307218492 JTGZCVQMBFWFGL-UHFFFAOYSA-N 229.287 1.683 0 50 BDAA CC[C@@H]1CCN=C(NCc2ccccc2)N1 1776005531 DLKBUFKGFANWIV-GFCCVEGCSA-N 217.316 1.904 0 50 BDAA Cc1n[nH]c(C)c1[C@H]1CCCN1C(N)=O 408098094 AETSLDMXUCGJER-MRVPVSSYSA-N 208.265 1.242 0 50 BDAA CN1CCN(c2ncccc2Cl)CC1 8700533 FNMDXKBBBVNQQT-UHFFFAOYSA-N 211.696 1.487 0 50 BDAA in-vitro Cc1cc(O)nc(C(=O)N2CC[C@H](C)[C@@H]2C)c1 334396984 CQPKLXAIJXNDPS-UWVGGRQHSA-N 234.299 1.966 0 50 BDAA CC(C)[C@H](C)C(=O)NCc1ccoc1C(=O)O 659199784 APPKOBVPFUBQMS-QMMMGPOBSA-N 239.271 1.886 0 50 BDAA O[C@H]1CN[C@@H](c2ccc(Br)cc2)C1 143952841 ZSCYVRUHGGJQFC-NXEZZACHSA-N 242.116 1.844 0 50 BDAA CCNC(=O)[C@@H]1CC[C@@](C)(C(=O)O)C1(C)C 19094374 KUBXPGRPHGZSAH-UFBFGSQYSA-N 227.304 1.650 0 50 BDAA in-vitro CC1(c2ccccc2)CC(NC(=O)CC(N)=O)C1 266817944 HJJGBWWLNNVBDY-UHFFFAOYSA-N 246.310 1.098 0 50 BDAA COc1ccc(-c2nnc(N)s2)cc1OC 17744107 BQOCMHOWHOMIMJ-UHFFFAOYSA-N 237.284 1.805 0 50 BDAA Cc1ccc(CC(=O)NCCCN(C)C)cc1C 13676905 NJQWYSSVAWFIIT-UHFFFAOYSA-N 248.370 1.914 0 50 BDAA O=C(O)c1cc(-n2cnnn2)ccc1Cl 870037 VHQODBRTZLWSNM-UHFFFAOYSA-N 224.607 1.014 0 50 BDAA in-vitro N[C@@H](Cc1c(F)cccc1Cl)C(=O)O 2528388 GCLUSJAPDJYKDX-QMMMGPOBSA-N 217.627 1.434 0 50 BDAA in-vitro CC(=O)Nc1ccc(NC(N)=S)cc1 2528928 WZUDNCUTQJSKJU-UHFFFAOYSA-N 209.274 1.301 0 50 BDAA in-vitro COc1cccc2c(=O)c(C(=O)O)c[nH]c12 8617532 CDGYPATWKVOBIY-UHFFFAOYSA-N 219.196 1.235 0 50 BDAA biogenic,in-vitro CC(C)(C)OC(=O)N1CCC[C@@H](N)CC1 25336365 YCOKHOLOSGJEGL-SECBINFHSA-N 214.309 1.735 0 50 BDAA in-vitro CCO[C@@]1(c2nnc3n2CCCC3)CCOC1 887282979 LFGPJFXPWDAIJL-LBPRGKRZSA-N 237.303 1.267 0 50 BDAA C=CC(=O)NCc1cccc(NC(=O)CC)c1 1776003342 KHGGQNKSJKGKPF-UHFFFAOYSA-N 232.283 1.837 0 50 BDAA Cc1cccc2ncn(C3CCNCC3)c(=O)c12 32517892 PPIVQYAPXZLRPC-UHFFFAOYSA-N 243.310 1.629 0 50 BDAA O=C(NC[C@H]1CCCO1)c1cccs1 29373 ZVEOKBMFOXDDJU-MRVPVSSYSA-N 211.286 1.657 0 50 BDAA O=C(O)[C@@H]1CSC2(CCCCC2)N1 39919 HEUZVMPNXULHIT-ZETCQYMHSA-N 201.291 1.436 0 50 BDAA Nc1nc(=O)[nH]cc1-c1ccc(Cl)cc1 392472 UWRNHXMRIXESEG-UHFFFAOYSA-N 221.647 1.673 0 50 BDAA CCC(=O)Nc1ccc(NC(C)=O)cc1 397772 PGHIKXBWQOWBHM-UHFFFAOYSA-N 206.245 1.994 0 50 BDAA CCOC(=O)C[C@@]1(C)OCC[C@H](C)O1 443040 ILZUPRLMRSPNAC-WPRPVWTQSA-N 202.250 1.481 0 50 BDAA C[C@@H](N[C@H]1CC(=O)N(C)C1=O)c1ccccc1 4837767 OTIMFDDQWBRHNR-KOLCDFICSA-N 232.283 1.095 0 50 BDAA CCc1ccc(OCCCNCCO)cc1 4997212 TVIFDFJALAXEMR-UHFFFAOYSA-N 223.316 1.600 0 50 BDAA CCN(Cc1ccncc1)C(=O)[C@@H]1CCCO1 6699479 UVYYQYIRMVDSAP-LBPRGKRZSA-N 234.299 1.609 0 50 BDAA Cc1noc(C)c1-c1noc(C)c1C(=O)O 114812488 POLGKDVALGSQEY-UHFFFAOYSA-N 222.200 1.953 0 50 BDAA c1ccc(-c2n[nH]c(C3CCNCC3)n2)cc1 42013492 RRCZVRXKLGLIQD-UHFFFAOYSA-N 228.299 1.939 0 50 BDAA in-vitro COC(=O)CC(=O)Nc1ccccc1Cl 20113669 YTPMAOHADCIVHL-UHFFFAOYSA-N 227.647 1.842 0 50 BDAA NC(=O)[C@@H]1CCCN1Cc1ccc2c(c1)CCO2 171992328 QLYOZVGISZQXRM-LBPRGKRZSA-N 246.310 1.071 0 50 BDAA Nc1nnc(Sc2cnccn2)s1 4110269 OAKAAJWRWINAST-UHFFFAOYSA-N 211.275 1.062 0 50 BDAA CC(=O)O[C@@H](C(=O)O)c1c(F)cccc1F 4109926 CQSJHKQABRHBQV-SECBINFHSA-N 230.166 1.654 0 50 BDAA O=C(O)c1ccc(CNCC[C@@H]2CCOC2)cc1 236469409 GDIOKEKTZSKBCI-GFCCVEGCSA-N 249.310 1.901 0 50 BDAA Cc1[nH]ccc1C(=O)N1CC[C@@]2(CCCOC2)C1 375323731 KCOTUUWFOWZGOB-AWEZNQCLSA-N 248.326 1.966 0 50 BDAA COc1cccc(N2C(=O)CNC[C@H]2C)c1 84492883 FOXMDTAHWFWJSK-SECBINFHSA-N 220.272 1.020 0 50 BDAA O=C(NCc1ccn2ccnc2c1)NC1CC1 177712090 ITDLUTRYSJYMEU-UHFFFAOYSA-N 230.271 1.296 0 50 BDAA COCCOC[C@H](O)c1ccc(F)cc1 234959621 PILDSGPSAUIIIP-NSHDSACASA-N 214.236 1.522 0 50 BDAA Cc1cccc2c(=O)n([C@@H]3CCCNC3)cnc12 258191319 MSEYOQHLDZQOEE-LLVKDONJSA-N 243.310 1.629 0 50 BDAA C1CCc2[nH]nc(CN[C@H]3CCCOC3)c2CC1 584887100 XYFIZLVBFSGMFG-NSHDSACASA-N 249.358 1.947 0 50 BDAA CSC[C@@H](C)c1nc(-c2cnn[nH]2)no1 685943010 ALLPNPNKDWLKOJ-RXMQYKEDSA-N 225.277 1.321 0 50 BDAA CN[C@H]1CCCN(C2Cc3ccccc3C2)C1 53201759 AABMYFLDDQNUME-AWEZNQCLSA-N 230.355 1.838 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1CN 95743220 DADYKTRZKFJROI-SFYZADRCSA-N 218.272 1.293 0 50 BDAA in-vitro CCCN1CC(=O)N(c2ccncc2)C1=O 170613801 LEZOEWPOQWPVCC-UHFFFAOYSA-N 219.244 1.260 0 50 BDAA CCCCCOCC(=O)NC1CSC1 585128170 UPJPHXCPUWXAAO-UHFFFAOYSA-N 217.334 1.425 0 50 BDAA O=C(O)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1 151452 QPYOMMCYFFZXIT-ZETCQYMHSA-N 239.658 1.778 0 50 BDAA in-vitro N[C@H](C(=O)O)c1cc(F)c(F)c(F)c1 2382060 SKPOIZISALNBFF-ZETCQYMHSA-N 205.135 1.188 0 50 BDAA in-vitro CCOC(=O)C[C@H](N)c1cccc(F)c1 3678334 JVIFBOSEONQBDW-JTQLQIEISA-N 211.236 1.779 0 50 BDAA in-vitro COC(=O)c1cnc2c(O)cccc2c1 118285033 MGWXSWTWEGMIEM-UHFFFAOYSA-N 203.197 1.727 0 50 BDAA c1cn2c(n1)N(Cc1noc(C3CC3)n1)CC2 931525401 CZUHTOSJQXRBAE-UHFFFAOYSA-N 231.259 1.164 0 50 BDAA CCc1ccc(CN2CCNCC2)s1 19477438 PJDNHMNFKBAHHY-UHFFFAOYSA-N 210.346 1.716 0 50 BDAA in-vitro CC1=NN(c2ccccc2)C(=O)[C@H]1CCO 10157320 AVOONTISHAAFGN-NSHDSACASA-N 218.256 1.408 0 50 BDAA in-vitro O=C(O)[C@H]1CC[C@@H](c2ccccc2)CN1 757123045 QPLXWXRHYMFLQF-GHMZBOCLSA-N 205.257 1.607 0 50 BDAA COc1ccccc1C[C@H](C)NCCN(C)C 22455711 XNEYBSOUVRTVLD-LBPRGKRZSA-N 236.359 1.777 0 50 BDAA COC(=O)C[C@H](C)NCc1ccccc1 35747602 BNNDKMWWUARZGQ-JTQLQIEISA-N 207.273 1.728 0 50 BDAA in-vitro CN1CC[C@H]2CN(c3ncnc4cc[nH]c34)C[C@H]21 1772811688 XIUNXEDRAKNYMQ-GXSJLCMTSA-N 243.314 1.098 0 50 BDAA CC12[C@H](C(=O)O)C1(c1ccccc1)[C@H]2C(=O)O 5048609 BXHRTRVZIKDPAV-FGRABYKZSA-N 232.235 1.360 0 50 BDAA O=C(c1ccoc1)n1nnc2ccccc21 5949245 YPALPPQSIAKCBR-UHFFFAOYSA-N 213.196 1.713 0 50 BDAA NC(=O)[C@H](c1ccccc1)c1ccccn1 4007921 PYAPITOPBTXXNJ-GFCCVEGCSA-N 212.252 1.699 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1C[C@@H](C(=O)O)C(C)(C)C1 238120450 KSTVRUBGONQZCA-QMMMGPOBSA-N 243.303 1.964 0 50 BDAA in-vitro COC(=O)[C@@H]1CC(=O)N(c2ccc(C)cc2C)C1 12404684 RWXBNEKRLGUVRW-LLVKDONJSA-N 247.294 1.829 0 50 BDAA in-vitro Nc1cnc2ccc(Br)cn12 20357626 PGSBYVUIXGOCGV-UHFFFAOYSA-N 212.050 1.679 0 50 BDAA in-vitro COCC(=O)Nc1cc(C(=O)OC)ccc1C 22845458 KNKYLVHJHRBCHA-UHFFFAOYSA-N 237.255 1.367 0 50 BDAA CC(C)(F)c1nc(Cc2cn[nH]c2)no1 864097154 OHYLEBVFRLFSPF-UHFFFAOYSA-N 210.212 1.588 0 50 BDAA O=C(NOCc1cccnc1)[C@@H]1C[C@H]2C[C@H]2CO1 1875306505 ISKQKHQTVGUHGM-WOPDTQHZSA-N 248.282 1.054 0 50 BDAA O=C(O)c1c[nH]nc1OCC(F)(F)F 1775955855 NAKYFWXHVHFZDB-UHFFFAOYSA-N 210.111 1.049 0 50 BDAA C=CC(=O)N(C)c1cccc(F)c1OC 1776004985 VRRPMOMWUYJFHZ-UHFFFAOYSA-N 209.220 1.983 0 50 BDAA CC(C)(C)OC(=O)N1CCC[C@@]2(CCNC2)C1 40449992 ISIJQEHRDSCQIU-ZDUSSCGKSA-N 240.347 1.997 0 50 BDAA in-vitro CC[C@H](COC)n1cc(-c2ccccn2)nn1 2325772760 BKNHDUUDFDTFQM-SNVBAGLBSA-N 232.287 1.938 0 50 BDAA O=C(O)CCCC(=O)n1cnc2ccccc21 319663 VOYKMDQXONQYLM-UHFFFAOYSA-N 232.239 1.931 0 50 BDAA C[C@H]1CNC(=S)N(c2ccccc2)[C@@H]1O 390838 MTLVYJSPEQQYHY-WCBMZHEXSA-N 222.313 1.336 0 50 BDAA CC(C)OC[C@H](O)CN1CCc2ccccc2C1 465828 YRLBHTVMZKMQJZ-OAHLLOKOSA-N 249.354 1.831 0 50 BDAA CCCN1CCC(N2CCCC[C@@H]2CO)CC1 757685 ACCUNGAPAYSHEG-CQSZACIVSA-N 240.391 1.708 0 50 BDAA CCCCS(=O)(=O)Nc1cc(C)on1 6699717 VMFUVPODARSUJX-UHFFFAOYSA-N 218.278 1.525 0 50 BDAA C=C(F)C(=O)OCC(F)(F)C(F)F 2383137 OOPSTBSKXWPLKJ-UHFFFAOYSA-N 204.094 1.913 0 50 BDAA CC[C@H](CO)n1cnnc1-c1ccncc1 2482570 OYBUYSYZXPMVOD-SNVBAGLBSA-N 218.260 1.284 0 50 BDAA CCN(CC)C(=O)C(=O)Nc1cccc(F)c1 2841530 CZBUDCJAQFHMRX-UHFFFAOYSA-N 238.262 1.633 0 50 BDAA CC(C)(C)NC(=O)COc1ccc(C=O)cc1 4838541 QZLSWDRZHPOHTD-UHFFFAOYSA-N 235.283 1.793 0 50 BDAA CN(C)CCNC(=O)Cc1ccc(Cl)cc1 6177136 HFNXJOIRWCQTIZ-UHFFFAOYSA-N 240.734 1.560 0 50 BDAA CNC(=S)N[C@H](C)[C@H]1C[C@H]2CC[C@H]1C2 110515461 YUXXYTLPJKIVSN-XFWSIPNHSA-N 212.362 1.905 0 50 BDAA CCCN1CCC2(CC1)NCCc1nc[nH]c12 8733383 ADQXPGUBBIISIK-UHFFFAOYSA-N 234.347 1.257 0 50 BDAA biogenic O=C1CC(=O)N(C2CCCCCC2)C(=O)N1 2996786 ZMOOPPRCRVBBPR-UHFFFAOYSA-N 224.260 1.178 0 50 BDAA CCc1ccc(CNC[C@]2(O)CCO[C@@H]2C)cc1 227974008 QPUQCUQIHNCCLS-IUODEOHRSA-N 249.354 1.879 0 50 BDAA CN(CCC[C@@H]1CCCO1)C1CCNCC1 67855727 LVAMJBIFPIAFMK-CYBMUJFWSA-N 226.364 1.629 0 50 BDAA N#CNc1nccc(-c2ccc3c(c2)OCO3)n1 67630915 VFNIJHWKNXJYLZ-UHFFFAOYSA-N 240.222 1.765 0 50 BDAA CCOC(=O)[C@@H](c1ccccc1)N1CCCC1=O 66324189 NJOPOWZATJTRJE-CYBMUJFWSA-N 247.294 1.913 0 50 BDAA CCOC(=O)c1ncn(C(C)(C)C)c1N 39261706 UTRRVAPGHIRABU-UHFFFAOYSA-N 211.265 1.397 0 50 BDAA CC1(C(=O)N2CCO[C@H](CF)C2)CCCC1 335639478 NNQHTHOYJGCBIS-SNVBAGLBSA-N 229.295 1.764 0 50 BDAA COc1ccc(C2=NO[C@H](CC(N)=O)C2)cc1 34929276 OFPVDRAYTSBGGP-JTQLQIEISA-N 234.255 1.064 0 50 BDAA Cn1nccc1[C@H]1OCC[C@@H]1NCc1cc[nH]c1 284654621 GMWOVTIDAOZRPD-AAEUAGOBSA-N 246.314 1.368 0 50 BDAA Cc1c[nH]c2ncnc(N3CCN[C@@H](C)C3)c12 142961030 BUCDLBVNVQNEAO-VIFPVBQESA-N 231.303 1.064 0 50 BDAA Cc1nnnn1Cc1ncnn1C1CCCCC1 91644999 NLKXHTGNBLFDRK-UHFFFAOYSA-N 247.306 1.127 0 50 BDAA CCCCCC[C@H](O)[C@H](C)CC(N)=O 1857787693 NSRLWSTUCZVOKB-ZJUUUORDSA-N 201.310 1.829 0 50 BDAA COc1ccc2c(c1)[C@@H]1C[C@]3(C(N)=O)[C@H]2[C@@H]13 257356979 LKOLMIYWFUJEJV-WGBDABJCSA-N 215.252 1.381 0 50 BDAA CNC[C@@H]1CN(Cc2ccccc2)CCO1 64033602 CNCPNEYAICYKCN-CYBMUJFWSA-N 220.316 1.107 0 50 BDAA in-vitro CC(C)(C)[C@@H]1NC(=O)[C@H](c2ccccc2)NC1=O 85809371 VRTGYWPVEIVMGK-WDEREUQCSA-N 246.310 1.388 0 50 BDAA CC(C)(C)OC(=O)N1CC2(CC[C@@H]2O)C1 95617047 FSGQXNPPVVOQHQ-QMMMGPOBSA-N 213.277 1.378 0 50 BDAA in-vitro O=C1NCCc2nc(Cl)nc(Cl)c21 95764280 ZGCMCEDKBAMANU-UHFFFAOYSA-N 218.043 1.069 0 50 BDAA in-vitro O=C1CC(NC(=O)OCc2ccccc2)C1 40443127 PSAMWNBBHLUISE-UHFFFAOYSA-N 219.240 1.644 0 50 BDAA in-vitro CC1(COc2cccc(N3CCC3=O)c2)COC1 1616042341 SKFPYXBUEZELBA-UHFFFAOYSA-N 247.294 1.839 0 50 BDAA COc1cc2c(cc1OC)CC(=O)NC=C2 1395725 CPNZASIAJKSBBH-UHFFFAOYSA-N 219.240 1.347 0 50 BDAA biogenic,in-vitro N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O 2382058 SFKCVRLOYOHGFK-ZETCQYMHSA-N 219.162 1.058 0 50 BDAA in-vitro CN(C)C(=O)c1ccnc(Br)c1 2524999 DQKLXDGTBKZGGC-UHFFFAOYSA-N 229.077 1.546 0 50 BDAA in-vitro Nc1nonc1-c1nc2c(F)c(F)ccc2[nH]1 125558372 KLFVQICLGHKYGF-UHFFFAOYSA-N 237.169 1.473 0 50 BDAA CN(Cc1cc[nH]n1)c1ccc(F)cn1 335902982 RGLVAZCDPAOINA-UHFFFAOYSA-N 206.224 1.580 0 50 BDAA OCCc1ccc(O)c(Br)c1 398609 BQQFAVSSAHZFMA-UHFFFAOYSA-N 217.062 1.690 0 50 BDAA CCCCNC(=O)NCC(N)(CC)CC 168500345 AVHPWKXQKYOHFU-UHFFFAOYSA-N 215.341 1.603 0 50 BDAA CC(C)(C)OC(=O)NC12CC(C(=O)O)(C1)C2 12506681 CKXLBAVWWJDBHS-UHFFFAOYSA-N 227.260 1.518 0 50 BDAA in-vitro CNC(=O)[C@@H](C)Oc1cc(C)cc(C)c1 8499941 KBQJBNYWPFAMNJ-SNVBAGLBSA-N 207.273 1.817 0 50 BDAA C[C@H](CCO)NCc1ncc(C(F)(F)F)[nH]1 1875275015 NWOIFQKIIINIOU-ZCFIWIBFSA-N 237.225 1.289 0 50 BDAA COc1cnn(CC2CCCCC2)c(=O)c1 1775990609 NXOFSXYECXFMTM-UHFFFAOYSA-N 222.288 1.832 0 50 BDAA C=CC(=O)N1CCO[C@H]2c3ccccc3OC[C@@H]21 1776003104 VJTCKNJTPYZGAZ-FZMZJTMJSA-N 245.278 1.534 0 50 BDAA CC[C@H](N)c1ccc(S(C)(=O)=O)cc1 39315687 ZIZSARFJVCTMPK-JTQLQIEISA-N 213.302 1.500 0 50 BDAA in-vitro Oc1cccc(CN2CCn3cncc3C2)c1 72174557 LZCRMPBDXWDUAK-UHFFFAOYSA-N 229.283 1.605 0 50 BDAA Cc1cccc(NC(=O)CCn2cnnn2)c1C 4727698 YWISIEJMQQRXKW-UHFFFAOYSA-N 245.286 1.319 0 50 BDAA COc1cc2c(cc1-c1cncc(N)n1)OCO2 2100542610 ARCKOJDAKYHXDN-UHFFFAOYSA-N 245.238 1.463 0 50 BDAA COc1ccccc1C(=O)N1CCC[C@@H]1CO 56753 ZPRSXRGRMZPZQY-SNVBAGLBSA-N 235.283 1.292 0 50 BDAA biogenic COC(=O)C(=C/C=C/c1ccccc1)C(=O)OC 59535 QKATZXQTAXGSBB-RMKNXTFCSA-N 246.262 1.972 0 50 BDAA biogenic CCn1nnc2c(=O)oc3ccccc3c21 315296 DNWPWBLAIRLDKT-UHFFFAOYSA-N 215.212 1.558 0 50 BDAA Cc1ccc(C)c(C(=O)NCCN(C)C)c1 514735 YABQBRBEHRIXFG-UHFFFAOYSA-N 220.316 1.595 0 50 BDAA CCSc1nnc(C(F)(F)F)n1N 2536951 KXLLIQBVEKSPJV-UHFFFAOYSA-N 212.200 1.123 0 50 BDAA CC[C@H](C)NC(=O)C(=O)Nc1ccccc1 2835178 PNOHBWPPOCXRBD-VIFPVBQESA-N 220.272 1.540 0 50 BDAA NC(=O)N[C@@H](CC(=O)O)c1ccc(Cl)cc1 3308475 WOSVIUFZAGUVTB-QMMMGPOBSA-N 242.662 1.524 0 50 BDAA CN(C)S(=O)(=O)Cc1ccccc1Cl 4740652 WEFWQZFSQAZTSZ-UHFFFAOYSA-N 233.720 1.731 0 50 BDAA CCN(CC)CC(=O)NCc1ccccc1 4991093 CUMDOJBQHHXABV-UHFFFAOYSA-N 220.316 1.645 0 50 BDAA COC(=O)c1ccc(-n2cncn2)cc1 8698448 WGTOWCFVKCJKGQ-UHFFFAOYSA-N 203.201 1.054 0 50 BDAA Cc1ccccc1CN1C[C@@H](C(=O)O)CC1=O 9235640 PURRCQVBQRILJX-NSHDSACASA-N 233.267 1.428 0 50 BDAA COC(=O)c1c(NC=O)sc2c1CCC2 6490478 YWROXYUYGVKWCX-UHFFFAOYSA-N 225.269 1.592 0 50 BDAA O=C1CC(CNC(=O)OCc2ccccc2)C1 409431762 KRXRYHCUUUMESL-UHFFFAOYSA-N 233.267 1.892 0 50 BDAA CC(C)S(=O)(=O)c1ccc2c(c1)OCCO2 259123387 CDJDAQCNMFNYPV-UHFFFAOYSA-N 242.296 1.640 0 50 BDAA CC(=O)N[C@@H](CCc1ccccc1)C(=O)O 1570990 CNQZAOFOKXXEOB-NSHDSACASA-N 221.256 1.209 0 50 BDAA Cc1noc(C(C)(C)S(=O)(=O)C2CC2)n1 328829459 JIEUCTJBEGOORK-UHFFFAOYSA-N 230.289 1.190 0 50 BDAA O=C1CC2(CCN(Cc3ccccc3)CC2)CN1 38418370 OHUKTYVHYSBFFY-UHFFFAOYSA-N 244.338 1.789 0 50 BDAA C[C@@H]1CN(C(=O)c2cncc(F)c2)C[C@@H](C)N1 153427437 MWXZRQPVYDLRDD-RKDXNWHRSA-N 237.278 1.043 0 50 BDAA C[C@@H]1[C@@H](NC(=O)c2ccc(=O)[nH]n2)CCC[C@H]1C 241701782 QLAKIFDPCQIBOI-UTLUCORTSA-N 249.314 1.324 0 50 BDAA N[C@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1F 71654960 AVWBDFXDXCRQCS-QWRGUYRKSA-N 238.262 1.304 0 50 BDAA O=C(Nc1nnc[nH]1)c1cccc2nccnc12 130480688 AOTNHBCUTGFBHE-UHFFFAOYSA-N 240.226 1.000 0 50 BDAA O=C(NCc1ccco1)[C@H]1CC12CCNCC2 70251777 RNVQFUPLVJWBGE-LLVKDONJSA-N 234.299 1.286 0 50 BDAA Cc1cc(C)cc(N2CCN(CCCN)CC2)c1 45796300 DKQUFXCHLCTJEQ-UHFFFAOYSA-N 247.386 1.774 0 50 BDAA COc1cccc(C(=O)[C@@H]2CCCNC2)c1 41232593 LTSCTVCRKWVZGZ-LLVKDONJSA-N 219.284 1.878 0 50 BDAA O=C(NC1CC1)N[C@H](C(=O)O)c1ccccc1 40528913 WRVJRYBZXIWNKR-JTQLQIEISA-N 234.255 1.274 0 50 BDAA Cc1cn([C@@H](C)C(=O)O)nc1C(F)(F)F 223251736 NQNYPKTTZIVUPB-YFKPBYRVSA-N 222.166 1.856 0 50 BDAA O=C(O)c1ccc(CN2CCCC2)nc1 87223897 ISEIENOECJIRKL-UHFFFAOYSA-N 206.245 1.376 0 50 BDAA Cc1nc(-c2ccnn2C)c2cnn(C)c2n1 426525868 IQYHYJMTDOFXNU-UHFFFAOYSA-N 228.259 1.072 0 50 BDAA c1cncc(OCc2nc([C@@H]3CCOC3)no2)c1 96163886 MBWVPRCBPWAAGM-SECBINFHSA-N 247.254 1.548 0 50 BDAA O=C(O)c1cc(F)nc(OC(F)F)c1 263623986 MKAXUSFHNIXEPJ-UHFFFAOYSA-N 207.107 1.520 0 50 BDAA CC[C@@H](NS(C)(=O)=O)c1ccc(OC)cc1 33359564 YJNAIAJNTFMVRR-LLVKDONJSA-N 243.328 1.696 0 50 BDAA c1ccc(CN2CCCC23CNC3)cc1 44137559 DHKBHAIOOOGEIT-UHFFFAOYSA-N 202.301 1.624 0 50 BDAA in-vitro Cc1c(C(=O)N2CCC[C@@H](O)CC2)ccn1C 584894360 LHEXPLOVUVUDGS-LLVKDONJSA-N 236.315 1.321 0 50 BDAA Cc1cc(-c2cnc(C(=O)O)nc2)sn1 675069229 CZCAHKORUVEINH-UHFFFAOYSA-N 221.241 1.607 0 50 BDAA CC[C@H](NC(=O)c1nccn1C)c1ccnn1C 952967211 ZBJRIYZFNLQYOS-VIFPVBQESA-N 247.302 1.035 0 50 BDAA C[C@H]1C[C@@H](NC[C@]2(O)CCOC2)CC[C@H]1C 170596720 AQDIBQCAKONPGF-MROQNXINSA-N 227.348 1.552 0 50 BDAA C[C@@H](CC(=O)N1CCN[C@H](C)C1)c1ccncc1 408519304 QOEVNNZJMZTDGN-NWDGAFQWSA-N 247.342 1.396 0 50 BDAA C[C@H]1CN(C(=O)CCc2c[nH]cn2)C(C)(C)C1 280062746 WXUWCJNNWGZOPU-SNVBAGLBSA-N 235.331 1.989 0 50 BDAA C[C@H]1OCCC[C@@H]1C(=O)Nc1cccnc1 190309981 BUWNARSIUFELBQ-KOLCDFICSA-N 220.272 1.835 0 50 BDAA Cc1cc(C(=O)N[C@@H]2C[C@H]3OCC[C@@H]23)cnc1C 1074571468 USILUWGFDWCXTA-YNEHKIRRSA-N 246.310 1.606 0 50 BDAA CC[C@H]1CN([C@H](CC)C(=O)O)CCS1 222161229 KGVZXFTYNAAENY-DTWKUNHWSA-N 217.334 1.677 0 50 BDAA NC(=O)CS(=O)(=O)c1ccc2ccccc2c1 617318 LSJNTVCKAPDNTC-UHFFFAOYSA-N 249.291 1.099 0 50 BDAA Cn1nc(Br)cc1Br 113254782 KFOQLTKNWNGAHL-UHFFFAOYSA-N 239.898 1.945 0 50 BDAA C=CC(=O)NC[C@@H]1C[C@H]1C1CCOCC1 1120553915 KQESUFCAPQWAFV-QWRGUYRKSA-N 209.289 1.351 0 50 BDAA C[C@@H]1CN(C)CC[C@@]1(O)c1ccccc1 22014550 YRQCJPVAIPXQDQ-YPMHNXCESA-N 205.301 1.846 0 50 BDAA in-vitro O=C(NC(=S)NCc1ccco1)C1CC1 1050714 DTAJBCLHJJCDSX-UHFFFAOYSA-N 224.285 1.180 0 50 BDAA OCCNCc1cccc(Oc2ncccn2)c1 13731538 YGTGXPVAUOJGIQ-UHFFFAOYSA-N 245.282 1.351 0 50 BDAA CCCNC(=O)c1ccc2nnsc2c1 16607317 ZVYURGUWWGOJMX-UHFFFAOYSA-N 221.285 1.831 0 50 BDAA CC(C)(C)OC(=O)N1[C@H]2CC[C@H]1CC(=O)NC2 103536145 FZDUEORZXQGBEC-IUCAKERBSA-N 240.303 1.274 0 50 BDAA in-vitro CCCNC(=O)[C@H]1C[N@]1Cc1ccc(OC)cc1 1857621600 MDQXDFJSAMXPHK-CJNGLKHVSA-N 248.326 1.406 0 50 BDAA O=C(O)C12CC(COCc3ccccc3)(CO1)C2 958538010 OVHVETWSYOSOGY-UHFFFAOYSA-N 248.278 1.837 0 50 BDAA COCc1cn(Cc2cc(C(F)F)on2)nn1 899731426 YJUZHGQVGYOVMY-UHFFFAOYSA-N 244.201 1.398 0 50 BDAA O=C(NC[C@@H]1CCCC1(F)F)c1cn[nH]c1 335416538 VHVVXIBUNZJISB-QMMMGPOBSA-N 229.230 1.575 0 50 BDAA COc1ccc([C@H](O)C(C)(C)CO)cc1 2045221 OOOBGQWSBZYULR-NSHDSACASA-N 210.273 1.747 0 50 BDAA O=C1COC2(CCNCC2)CN1c1ccccc1 114484328 VTEFXRILODGPKL-UHFFFAOYSA-N 246.310 1.172 0 50 BDAA CC1(C)N=C(O)N(Cc2ccccc2)C1=O 93591 DSBMOVYUOIIPDK-UHFFFAOYSA-N 218.256 1.721 0 50 BDAA Cc1cnc(SCc2cnc(C)nc2N)nc1 1061537 DYCKDESXKLNYEI-UHFFFAOYSA-N 247.327 1.758 0 50 BDAA Cc1nn(-c2ccccc2)c(C)c1C(=O)C(=O)O 4218642 SDHVYDRRHVZGNT-UHFFFAOYSA-N 244.250 1.756 0 50 BDAA OCCNCc1cccc2ccccc12 4688969 KQWPAZBEIABRHM-UHFFFAOYSA-N 201.269 1.922 0 50 BDAA COc1ccc(C(=O)N[C@@H](C)[C@@H]2CCCO2)cc1 6726937 SEUZYPKNGWQYLX-GWCFXTLKSA-N 249.310 1.993 0 50 BDAA CCCN1C(=O)[C@H](NC(C)=O)c2cccc(C)c21 8047513 CAENRFGKBBAPGF-GFCCVEGCSA-N 246.310 1.929 0 50 BDAA CN1CCN(C(=O)/C=C/c2ccccc2)CC1 54566327 BEHSQTIJJCSBBW-BQYQJAHWSA-N 230.311 1.474 0 50 BDAA Cc1ccc(NC(=O)CC(=O)O)cc1C 9304541 XLVRDLIKQVALMN-UHFFFAOYSA-N 207.229 1.717 0 50 BDAA CCc1ncc(Br)c(C(=O)O)n1 58041902 FTBWYCGHGSATOE-UHFFFAOYSA-N 231.049 1.500 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2C(C(=O)O)[C@@H]2C1 100043806 GYEQQDCMLKKYGG-RNFRBKRXSA-N 227.260 1.184 0 50 BDAA C[C@H](CN(C)C(=O)c1ccc(F)nc1)C(=O)O 235464753 NPMLKNRFPCVONH-SSDOTTSWSA-N 240.234 1.013 0 50 BDAA O=C(NCCC1=CCNCC1)N[C@H]1C[C@@H]2C[C@@H]2C1 333358215 CKXNZGQJMHKRKK-CLLJXQQHSA-N 249.358 1.394 0 50 BDAA C[C@H]1CN(c2cc(NC3CC3)ncn2)C[C@@H](C)O1 334050763 RRPLJQDSUPJQIA-AOOOYVTPSA-N 248.330 1.665 0 50 BDAA C[C@@H]1CCCCN1CCNCc1cncn1C 237681037 FAYXTMBJPNHLGN-GFCCVEGCSA-N 236.363 1.384 0 50 BDAA O=c1cnnc(O)n1Cc1ccccc1Cl 71773850 KIUVORKESFOPGM-UHFFFAOYSA-N 237.646 1.046 0 50 BDAA COc1ccc(C(=O)N[C@H]2CCNC2)c(C)c1 127256270 QLBRELIKDGOJLP-JTQLQIEISA-N 234.299 1.095 0 50 BDAA Cc1ccc(NC(=O)/C=C\C(=O)O)c(C)c1 30728450 YJSWFYKQDVWJSU-WAYWQWQTSA-N 219.240 1.883 0 50 BDAA COc1ncccc1-c1cc(N(C)C)nc(N)n1 426667289 AKSCDWSFMVZRGF-UHFFFAOYSA-N 245.286 1.195 0 50 BDAA Cc1nc(NCc2ccc(C)o2)n(C)n1 162455345 RDYCTVXFMKSDJK-UHFFFAOYSA-N 206.249 1.637 0 50 BDAA Cn1ccnc1CN1CCC[C@](C)(F)C1 296035741 NOWFKDXFCJYFNF-NSHDSACASA-N 211.284 1.744 0 50 BDAA CCn1cnnc1CN(C)Cc1cnc(C)cn1 823592628 WTSSQEZWXRWYIC-UHFFFAOYSA-N 246.318 1.028 0 50 BDAA N[C@H](c1ccns1)[C@@]1(O)CCSC1 958528520 PTAIQMOHHBTHIG-HTQZYQBOSA-N 216.331 1.011 0 50 BDAA CCOC(=O)c1cnc2cn[nH]c2c1Cl 72338683 XIHDSBGJZZFOSZ-UHFFFAOYSA-N 225.635 1.788 0 50 BDAA in-vitro C[C@H](O)C[C@H](C)NC(=O)[C@]1(C)CCCOC1 408180008 LIIVXOIAYLJLQK-JBLDHEPKSA-N 229.320 1.079 0 50 BDAA CC(=O)N1CC[C@@H](N[C@H](C)c2cc(C)on2)C1 408217013 XEVZVFYDKWHJBU-MWLCHTKSSA-N 237.303 1.254 0 50 BDAA FC(F)(F)c1ccc([C@H]2CNCCN2)cc1 95079073 NLNCQJXRJLNBOU-SNVBAGLBSA-N 230.233 1.939 0 50 BDAA in-vitro C=CC(=O)N1CC[C@](C(=O)O)(c2ccccc2)C1 1614423159 HYPAHTQVSKDVGR-CQSZACIVSA-N 245.278 1.427 0 50 BDAA COC(=O)CCCN(C)C(=O)OC(C)(C)C 39170536 OPTWPGHKZJJUPS-UHFFFAOYSA-N 231.292 1.807 0 50 BDAA in-vitro CCOC(=O)C1(C(=O)OCC)CCCC1 1694407 NAKRHRXBVSLQAO-UHFFFAOYSA-N 214.261 1.673 0 50 BDAA in-vitro CCOC(=O)N1CCN(C(=O)C(C)(C)C)CC1 804759 LSMMRFUYJRARHR-UHFFFAOYSA-N 242.319 1.333 0 50 BDAA C=CC(=O)NCc1ccnc(N(C)CC)c1 1875366035 WWSCUWIYBINIMN-UHFFFAOYSA-N 219.288 1.340 0 50 BDAA CN(C)c1ccc(Br)nc1 19801010 BORPINHDNLCKMO-UHFFFAOYSA-N 201.067 1.910 0 50 BDAA in-vitro C[C@H]1CCC[C@@H](NCCCN2CCOCC2)C1 2498958 IVZRGHLGFPUBJT-UONOGXRCSA-N 240.391 1.877 0 50 BDAA COC(=O)c1cccc2c1N[C@H](C)C(=O)N2 225471918 MLODFKIYPKZFPL-ZCFIWIBFSA-N 220.228 1.226 0 50 BDAA in-vitro Cn1cc(-c2cc(-c3cnn(C)c3)[nH]n2)cn1 12358041 BGWTZWALCVGDDN-UHFFFAOYSA-N 228.259 1.211 0 50 BDAA COC(=O)c1cccc(NC(=O)[C@H]2CCCO2)c1 13327232 BGZUJNUTOBEFQQ-LLVKDONJSA-N 249.266 1.591 0 50 BDAA O=C1CCC[C@@H]1n1nnc2ccccc21 15778595 RWMBJWXMYGEVKJ-JTQLQIEISA-N 201.229 1.725 0 50 BDAA O=C(NOC1CCC1)[C@@H]1C[C@@H]2CC[C@H]1O2 2325791767 OZMILAOJWIWVBH-IVZWLZJFSA-N 211.261 1.154 0 50 BDAA O=C1C=CC(=O)N1c1ccc(F)c(Cl)c1 102123 MALVOABWAGKNIK-UHFFFAOYSA-N 225.606 1.909 0 50 BDAA in-vitro COC(=O)c1ccc(N2CCCC2)nc1 20231031 OWOKTZZFJFFUKY-UHFFFAOYSA-N 206.245 1.468 0 50 BDAA in-vitro C[C@@H]1O[C@H](C)C[C@@H]1N[C@@H]1CCC[C@]1(C)C(=O)O 901732859 NQAGFLMTTVKKQJ-LNSPPBFMSA-N 241.331 1.785 0 50 BDAA Cc1nnsc1CN1CCCc2c1n[nH]c2C 934312795 OUOUXQRIAVULNK-UHFFFAOYSA-N 249.343 1.831 0 50 BDAA O=C(O)[C@@H]1CC[C@H](NC(=O)[C@@H]2C[C@H]2C2CC2)C1 252486545 LGDYPCFQWWENAY-VPOLOUISSA-N 237.299 1.402 0 50 BDAA Cc1nc([C@@H]2CN(C[C@@H]3C[C@@H]3C)CCO2)n[nH]1 408360506 VEDAMFDWKYULJI-LSJOCFKGSA-N 236.319 1.142 0 50 BDAA COCCN(Cc1ccc(C)o1)[C@@H]1CCOC1 355901984 AVQAYHVBLNVTHA-GFCCVEGCSA-N 239.315 1.825 0 50 BDAA O[C@H](Cn1cnc2ccccc21)C1(O)CCC1 899855866 LJCPPRYFZVNVBL-GFCCVEGCSA-N 232.283 1.312 0 50 BDAA C[C@H]1CC[C@@H](C)N1C(=O)c1n[nH]c2c1CCC2 135234900 QQICTZOSVFCIIF-DTORHVGOSA-N 233.315 1.911 0 50 BDAA O=C1Nc2ccccc2[C@@]1(O)Cc1ccncc1 81517 IFMMOXAOOLIMIV-AWEZNQCLSA-N 240.262 1.464 0 50 BDAA NC(=O)c1ccc(C(N)=O)c(-c2ccccc2)c1 285452 NJUCXYNNTOPZKZ-UHFFFAOYSA-N 240.262 1.551 0 50 BDAA COc1ccccc1O[C@@H](C)C(=O)N(C)C 8041395 YQJLHVNTVUQIPH-VIFPVBQESA-N 223.272 1.551 0 50 BDAA O=C(O)C[C@@H](CO)c1ccc(Cl)cc1 22054853 RTLXZWYTMZVUIO-QMMMGPOBSA-N 214.648 1.891 0 50 BDAA in-vitro CCOc1ccccc1OCC(=O)OC 20302545 MTMKWMAZWLXRCA-UHFFFAOYSA-N 210.229 1.637 0 50 BDAA CC(C)n1ccc(C(=O)NCC[C@@H](C)F)n1 356718228 WJUCVLZBWAFOFU-SECBINFHSA-N 227.283 1.942 0 50 BDAA O=C(NC1CC1)c1scc2c1OCCO2 56269 KJNGHBPNBCRMDI-UHFFFAOYSA-N 225.269 1.412 0 50 BDAA CC(=O)N[C@H](C)c1nc2ccccc2[nH]1 200899 DQAFWJOMDWZTBB-SSDOTTSWSA-N 203.245 1.760 0 50 BDAA Oc1cc(O)c(Br)c(O)c1 1609435 RGVMEFXEWVKCLS-UHFFFAOYSA-N 205.007 1.566 0 50 BDAA biogenic,in-vitro C[C@@H]1CC[C@H](NCC[S@](C)=O)C[C@H]1C 253369733 HLOOXACEJIAOHT-PUHVVEEASA-N 217.378 1.779 0 50 BDAA O=C(O)c1cc(O)ccc1Br 39190705 HTCSAMJZDHWTKD-UHFFFAOYSA-N 217.018 1.853 0 50 BDAA in-vitro Cc1ccc(Cn2cnc(C(=O)O)c2)cc1 71519600 JDRPLABLPUEEFW-UHFFFAOYSA-N 216.240 1.938 0 50 BDAA C[C@H]1CC/C(=C\C(=O)N2CCC[C@H]2C(=O)O)C1 328591100 BTOVVNCAUQBAGP-FBIFYRRTSA-N 237.299 1.808 0 50 BDAA COCCn1cnc2c(OC)cccc2c1=O 32561879 JFLIIHZOLJFRCP-UHFFFAOYSA-N 234.255 1.052 0 50 BDAA CC(=O)N[C@H]1CCN(C2CCCCC2)C1=O 151252929 JYFJMYCIORSXFC-NSHDSACASA-N 224.304 1.056 0 50 BDAA Fc1cncc(CN2CCOCC23CC3)c1 334449240 RYSHKWVKDVDPNZ-UHFFFAOYSA-N 222.263 1.586 0 50 BDAA CC(C)[C@@H]1CN(C(=O)c2ccc[nH]2)C[C@H]1N(C)C 216534088 AWSHEFSKVDDVCD-WCQYABFASA-N 249.358 1.673 0 50 BDAA Cc1ccc(F)c2c(=O)c3c([nH]c12)CCNC3 72221265 FFUGKJSKUZKWGQ-UHFFFAOYSA-N 232.258 1.621 0 50 BDAA CNC(=O)N(C)[C@@H]1CCN(c2ccccc2)C1 71773732 LEUYKARCADRFEP-GFCCVEGCSA-N 233.315 1.537 0 50 BDAA C[C@H]1C[C@@H](NC(=O)CC(C)(F)F)CCO1 335756567 MHDPHUSLEQBWQA-YUMQZZPRSA-N 221.247 1.715 0 50 BDAA c1cc(C2OCCO2)cc(-n2cncn2)c1 42684322 ZAJLZJMDLMGQKK-UHFFFAOYSA-N 217.228 1.313 0 50 BDAA COc1nc(OC)c(C=O)cc1Br 238397067 PXGQJVSZKYEKNP-UHFFFAOYSA-N 246.060 1.674 0 50 BDAA Cc1nsc(NCc2ccncn2)n1 235977077 CGXNMSKJFZREIP-UHFFFAOYSA-N 207.262 1.249 0 50 BDAA CCn1cc(-c2noc(C)c2C(=O)O)cn1 234270605 BLPRMRWFXNEGGX-UHFFFAOYSA-N 221.216 1.565 0 50 BDAA C[C@@H]1Cc2cccc(C(=O)N3CCOCC3)c2O1 252483556 FEXFJMWTEOSPQM-SNVBAGLBSA-N 247.294 1.482 0 50 BDAA NC1(c2ccc(Br)cc2)COC1 71654897 DGFXMSOTSYRUON-UHFFFAOYSA-N 228.089 1.633 0 50 BDAA in-vitro C/C(=C\C(=O)NN1CCCC1=O)c1ccccc1 222240849 VIAIOTCABPBQSI-ZHACJKMWSA-N 244.294 1.744 0 50 BDAA O=C(Nc1cccc2nn[nH]c12)[C@@H]1CCCCO1 640379377 GHLYZOXJUHCWPZ-JTQLQIEISA-N 246.270 1.466 0 50 BDAA COC(=O)[C@@]1([C@H](C)O)CC(c2ccccc2)=NO1 196751756 WTYBMMOGDXGRKE-ZANVPECISA-N 249.266 1.104 0 50 BDAA COc1ncncc1NCc1cnn(C(C)C)c1 1615572648 ZCALZGUTBWKWQW-UHFFFAOYSA-N 247.302 1.875 0 50 BDAA O=C(NCCN1CCCC1)Nc1ccccc1 1739177 LWCRLKWOERPECG-UHFFFAOYSA-N 233.315 1.904 0 50 BDAA Cc1ccnc([C@H](C)NC(=O)c2cn[nH]c2)c1 1857695060 RWNLOXRNJFNFDB-VIFPVBQESA-N 230.271 1.604 0 50 BDAA CC(C)(C)c1ccc(OC[C@H](O)CN)cc1 2454816 LPNCSYWIVAILJB-LLVKDONJSA-N 223.316 1.683 0 50 BDAA in-vitro NCc1cc(Cl)c2c(c1)OCCCO2 4207171 KEKKRAXNERZNDG-UHFFFAOYSA-N 213.664 1.960 0 50 BDAA in-vitro Cc1ccc(CN2CC[C@H](C(=O)O)[C@H](O)C2)cc1 1704306039 ZVBNCQILIAWWJH-QWHCGFSZSA-N 249.310 1.262 0 50 BDAA Cc1noc(C[S@](=O)c2ccoc2C)n1 252480825 CEGAEGMWWLEKAL-HNNXBMFYSA-N 226.257 1.587 0 50 BDAA Cc1nn(C)cc1C(=O)N[C@H]1C=CCCC1 157857303 PTSCKKNAFCFZOJ-JTQLQIEISA-N 219.288 1.567 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2NCC[C@@H]2C1 30678148 NYGXZCRPVBPJTA-RKDXNWHRSA-N 212.293 1.215 0 50 BDAA in-vitro CC(=O)OC[C@@H](C(=O)O)c1ccccc1 14504710 OXGQBORIYFGJPM-SNVBAGLBSA-N 208.213 1.418 0 50 BDAA in-vitro O=C(O)[C@@H](O)c1cccc(C(F)(F)F)c1 2560487 WECBNRQPNXNRSJ-ZETCQYMHSA-N 220.146 1.823 0 50 BDAA in-vitro C[C@@H]1CN(C(=O)OCc2ccccc2)CCN1 2525805 JRPIQMPFKMFAOX-LLVKDONJSA-N 234.299 1.617 0 50 BDAA in-vitro CC[C@@H](C)c1nnc2n1C[C@H](C(=O)OC)CC2 601045276 UTEROSLEDCBSTE-RKDXNWHRSA-N 237.303 1.527 0 50 BDAA CCOc1ccc(OCCC(=O)O)cc1 3319663 GEMNAGHKYWSDRV-UHFFFAOYSA-N 210.229 1.939 0 50 BDAA in-vitro COC(=O)c1ccc(-c2nc(C)no2)cc1 12370449 PJYMNVKGDLTDJE-UHFFFAOYSA-N 218.212 1.832 0 50 BDAA in-vitro Cn1cnc2cnc(N3C[C@@H]4CCC[C@@H]43)nc21 2100482403 XAYFOEWZVCLAIM-WPRPVWTQSA-N 229.287 1.352 0 50 BDAA C[C@H]1[C@@H](N)CN1C(=O)OCc1ccccc1 710676214 RWBYPDNMIKUZTG-ONGXEEELSA-N 220.272 1.355 0 50 BDAA C[C@@H]1CCC[C@H](N2CCN(C=O)CC2)C1 220382 NZYWGSAPGWWQQO-NEPJUHHUSA-N 210.321 1.339 0 50 BDAA CC1(C)O[C@@H](C(C)(C)O)[C@H](C(C)(C)O)O1 333265 KJORNJHCUSQRDY-HTQZYQBOSA-N 218.293 1.048 0 50 BDAA CC(C)NC(=O)C(=O)Nc1ccccc1F 2994157 SPSRAGKYTMRIKG-UHFFFAOYSA-N 224.235 1.289 0 50 BDAA CC[C@@H](NC(=O)OCc1ccccc1)C(=O)O 4762227 SZQMTCSQWUYUML-SNVBAGLBSA-N 237.255 1.776 0 50 BDAA CC(C)NC(=O)C(=O)Nc1ccccc1Cl 4833351 WQAFUEGSXQYQSD-UHFFFAOYSA-N 240.690 1.803 0 50 BDAA CC(C)CNC(=O)c1conc1C1CC1 280784589 OBTGXYQBVZNSOP-UHFFFAOYSA-N 208.261 1.938 0 50 BDAA C(CN[C@H]1C[C@H]2CC[C@H]1C2)CN1CCOCC1 103576840 CJEZUOKSVUQYRA-IHRRRGAJSA-N 238.375 1.487 0 50 BDAA C[C@@H](O)CCn1nnc(-c2ccccc2)n1 134022521 JYYYQHMOASVGPP-SECBINFHSA-N 218.260 1.111 0 50 BDAA CC[C@@](C)(O)c1cn(-c2ccccc2)nn1 309363962 ZVTVKTDFYIHXPU-GFCCVEGCSA-N 217.272 1.885 0 50 BDAA CCC[C@H](NC(=O)[C@@H]1C[C@H]1C1CC1)C(=O)O 252584753 COYXTDZYVGDKHY-AEJSXWLSSA-N 225.288 1.402 0 50 BDAA C[C@@H]1CC/C(=C\C(=O)N2CC[C@@H](C(=O)O)C2)C1 328590447 YMSJQPORZATALT-DHJNVWGISA-N 237.299 1.666 0 50 BDAA CC(=O)NCc1cccc(N2CCC2=O)c1 241911264 UBBDVMKKQKQOJE-UHFFFAOYSA-N 218.256 1.059 0 50 BDAA CC(=O)Nc1ccc([S@](C)=O)c(F)c1 173215816 UQENPNABJYOOEF-AWEZNQCLSA-N 215.249 1.522 0 50 BDAA Cc1ccccc1[C@@H]1C[C@H](C)N(C(=O)CN)C1 237543933 XMLNCFBSOSZCNR-NWDGAFQWSA-N 232.327 1.658 0 50 BDAA Cc1ccccc1[C@H]1CN(C(=O)CN)[C@@H](C)CO1 237701271 KYJYGOHTVPELHN-WCQYABFASA-N 248.326 1.242 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2[C@@H](O)CC[C@H]2C1 71372458 LVSMJGHUOLKTJI-AEJSXWLSSA-N 227.304 1.624 0 50 BDAA COc1cccc2c1c(O)cc(=O)n2C 214491625 FDKORWLIUIWUCQ-UHFFFAOYSA-N 205.213 1.253 0 50 BDAA CCOC(=O)CC1(N)Cc2ccccc2C1 86851979 YGCOFXRMEAUBGS-UHFFFAOYSA-N 219.284 1.436 0 50 BDAA C[C@@H](O)c1ncc(Br)cn1 144671828 XTAKQONFXDJSHA-SCSAIBSYSA-N 203.039 1.292 0 50 BDAA OC[C@H]1CNC[C@H]1c1ccc(Cl)cc1F 98089097 QDJOTQAOTNWMDE-GMSGAONNSA-N 229.682 1.774 0 50 BDAA O=C(Cc1ccccn1)N[C@H]1CCC[C@@H](CO)C1 385023657 DLWQWWUTCNDDJM-YPMHNXCESA-N 248.326 1.291 0 50 BDAA COc1cccc(Cn2nnc(C3CC3)n2)c1 183158359 UGOZYZJJLGDPOQ-UHFFFAOYSA-N 230.271 1.607 0 50 BDAA C[C@H]1COc2c(Br)cnn2C1 215482565 SARSDVCLMKIFEW-RXMQYKEDSA-N 217.066 1.674 0 50 BDAA O=C(O)C1CCN(c2ncnc3[nH]ccc23)CC1 141334780 RUXSFWFRCSJWQK-UHFFFAOYSA-N 246.270 1.259 0 50 BDAA CCCc1nc(NC[C@@H](CO)C(C)C)no1 823023363 XHHDXZKRGWKNLY-VIFPVBQESA-N 227.308 1.699 0 50 BDAA Cc1ncc(CN2CCC([C@@H](C)CO)CC2)cn1 584885054 KAOUEYZGVLWXMR-NSHDSACASA-N 249.358 1.625 0 50 BDAA C[C@@H](NCCc1nc(N)cc(O)n1)C1CCC1 670450322 ZZSMJVLKGIUYOE-MRVPVSSYSA-N 236.319 1.085 0 50 BDAA C=CC(=O)N[C@@H]1CC(=O)N(c2ccccc2)C1 1335286696 FWHFHFDISRULMB-SNVBAGLBSA-N 230.267 1.094 0 50 BDAA CC(C)Cc1cc(CN[C@H]2CCOC2)on1 952873414 YMEITORFDZUXKW-JTQLQIEISA-N 224.304 1.752 0 50 BDAA C[C@@H](c1ccccc1)N1CCC(=O)NC1=O 86784953 MCERRMIZXUMLTN-VIFPVBQESA-N 218.256 1.690 0 50 BDAA C[C@H](OCC1CC1)C(=O)Nc1ccc(N)nc1 170048228 FFTYCGCRJZLRFJ-QMMMGPOBSA-N 235.287 1.417 0 50 BDAA CC(C)CC[C@]1(C2CC2)NC(=O)NC1=O 170689205 CVSZBGARSLBZPN-LLVKDONJSA-N 210.277 1.411 0 50 BDAA in-vitro CN(CCC[C@H]1CCCO1)c1n[nH]c(=N)s1 1857678432 YDISLVBPPWPLLI-QMMMGPOBSA-N 242.348 1.346 0 50 BDAA COC[C@H](C)NCc1ccccc1OC 182926 DXCDSZMJJVOLIM-JTQLQIEISA-N 209.289 1.820 0 50 BDAA in-vitro CC(=O)CC(=O)N[C@H](C)c1ccccc1 287763 ZUBWRZYVHWXVPS-SNVBAGLBSA-N 205.257 1.843 0 50 BDAA in-vitro CN(C(=O)CCCC(=O)O)c1nccs1 2837371 XPBNDDWELMMOIL-UHFFFAOYSA-N 228.273 1.361 0 50 BDAA Nc1ccc(-c2ccc(N)c(O)c2)cc1O 2038670 ZGDMDBHLKNQPSD-UHFFFAOYSA-N 216.240 1.929 0 50 BDAA aggregator,in-vitro CC(C)(C)OC(=O)N[C@@H]1CC[S@](=N)(=O)C1 714948116 XZCUGBZJMGQOJE-MLXNANBUSA-N 234.321 1.330 0 50 BDAA COc1ccccc1C(=O)N[C@H](C)[C@H]1CCCO1 1055808 BKIHSFOWRKABBI-ZYHUDNBSSA-N 249.310 1.993 0 50 BDAA C[C@@H]1CNCC[C@H]1NC(=O)OC(C)(C)C 22130170 LHSNRJGZDUFKQT-RKDXNWHRSA-N 214.309 1.509 0 50 BDAA in-vitro COc1ccc(CN2CCC[C@@H](C(N)=O)C2)cc1 4988173 FGUPSRUECBFZEN-GFCCVEGCSA-N 248.326 1.393 0 50 BDAA O=Cc1cccc(Br)c1O 12471629 STBGLXMINLWCNL-UHFFFAOYSA-N 201.019 1.967 0 50 BDAA in-vitro CCOC(=O)N1CC(=O)Nc2ccccc21 15859054 WRPXTRVOZXWMSH-UHFFFAOYSA-N 220.228 1.602 0 50 BDAA C[C@H]1CNCCN1C(=O)OC(C)(C)C 2386540 DATRVIMZZZVHMP-QMMMGPOBSA-N 200.282 1.215 0 50 BDAA in-vitro Nc1ncn(C(=O)/C=C/c2ccc(F)cc2)n1 6505917 UYPJYQGSOWPYKE-ZZXKWVIFSA-N 232.218 1.353 0 50 BDAA Cc1nn(C[C@@H](C)C(=O)O)c(C)c1Cl 2732011 BAKDQYHGSMTKMU-RXMQYKEDSA-N 216.668 1.874 0 50 BDAA in-vitro O=C(O)c1cc(=O)c(OCc2ccccc2)co1 19928448 RGZZNPNSZZJJSH-UHFFFAOYSA-N 246.218 1.917 0 50 BDAA biogenic,in-vitro NCC[C@@H]1CN(c2nc3ccccc3o2)CCO1 22637933 ZYYIUSRKWKCAHI-SNVBAGLBSA-N 247.298 1.382 0 50 BDAA in-vitro C=CC(=O)N[C@@H]1c2cccc(F)c2O[C@H]1C 1875366346 CJMBTVOIOAAZKE-CPCISQLKSA-N 221.231 1.950 0 50 BDAA Cc1c(CN[C@H]2CCC[C@@]23CCCO3)cnn1C 877870620 DAKKUOMHOHHVJC-UONOGXRCSA-N 249.358 1.920 0 50 BDAA C[C@@H](c1cccnc1)N(C)C(=O)c1ncn[nH]1 67712869 VGXYUPMRIAVNIF-QMMMGPOBSA-N 231.259 1.033 0 50 BDAA Nc1nccnc1C(=O)N1CC[C@H]2CCC[C@@H]21 330224123 AOBYKNLLUYUTSG-BDAKNGLRSA-N 232.287 1.073 0 50 BDAA Cc1ccc(CN2CC[C@@H](O)[C@@H](CO)C2)cc1C 335650957 XOOBVZOAGPKLDI-HUUCEWRRSA-N 249.354 1.479 0 50 BDAA O=C1C[C@](O)(C(F)F)Oc2ccccc21 244017 MTHGKJSWNOMJTJ-SNVBAGLBSA-N 214.167 1.606 0 50 BDAA Cc1nonc1NC(=O)N1CCCCC1 257926 ROKPGGYCENGYIA-UHFFFAOYSA-N 210.237 1.396 0 50 BDAA CSc1ccc(CNc2nnnn2C)cc1 360556 AAIBQKMQSOLWGG-UHFFFAOYSA-N 235.316 1.544 0 50 BDAA COC(=O)CCNc1ccccc1C(=O)O 401179 VIIYYYDPTZVGCH-UHFFFAOYSA-N 223.228 1.360 0 50 BDAA CC(=O)Nc1ccc(C)cc1NC(C)=O 476168 XCQLEAKEOVLINY-UHFFFAOYSA-N 206.245 1.912 0 50 BDAA Nc1cc(Cl)c(Cl)cc1S(=O)(=O)O 1670002 AKLDPNVZTZIVFA-UHFFFAOYSA-N 242.083 1.822 0 50 BDAA CCOC(=O)C(=O)c1cc(F)cc(F)c1 2245441 JPTHBXHXKOKMTE-UHFFFAOYSA-N 214.167 1.711 0 50 BDAA O=C1COC[C@H](C[C@H]2CNc3ccccc32)N1 225411970 MQPYKPGQGLLVLK-UWVGGRQHSA-N 232.283 1.101 0 50 BDAA COC(=O)/C=C(\Nc1ccc(C)cc1)C(=O)OC 100774100 BVRMGOKVXZJIDD-FLIBITNWSA-N 249.266 1.637 0 50 BDAA Cc1ccccc1C[C@@]1(CO)CCCNC1 67884457 BGVNRTWPHBOJSR-AWEZNQCLSA-N 219.328 1.900 0 50 BDAA CO[C@@H](C(=O)O)c1cc(F)cc(F)c1 118683360 ZGAAFRQSQHBMLM-MRVPVSSYSA-N 202.156 1.737 0 50 BDAA CC(=O)c1ccc(N2CCN(C)CC2)cc1 169847 IRIZGAMYKHTLKS-UHFFFAOYSA-N 218.300 1.641 0 50 BDAA in-vitro CC(C)(C)OC(=O)N[C@@H]1CC[C@H]2CNC[C@@H]2C1 32627146 MAKONFGDMPDBED-GARJFASQSA-N 240.347 1.899 0 50 BDAA COC(=O)[C@@H](Cc1ccccc1)N(C)C 39201109 ZQUSOVOPGJCBDN-LLVKDONJSA-N 207.273 1.332 0 50 BDAA O=C(NCc1cccc2c1OCO2)c1cnc[nH]1 338047573 SMXOQFNNPCTJNQ-UHFFFAOYSA-N 245.238 1.068 0 50 BDAA CCCNc1cc(C(=O)OC)ccc1N 39087044 AFCULDLVWJNWLE-UHFFFAOYSA-N 208.261 1.877 0 50 BDAA in-vitro Cc1ccccc1C1=CCN(C(=O)C(C)(C)O)C1 372856508 DMJSWKHAMAQXEF-UHFFFAOYSA-N 245.322 1.992 0 50 BDAA CNC[C@H](C)CNC(=O)c1ccc(C)o1 132670714 LCJJZSXDYUSVNV-QMMMGPOBSA-N 210.277 1.173 0 50 BDAA Cc1cscc1CNC(=O)N1CC(F)C1 336580236 DDSREWLJHMWLJV-UHFFFAOYSA-N 228.292 1.920 0 50 BDAA CC(C)(C)OC(=O)N1CCC[C@H](ON)C1 144268629 FDOROMIAGFXGLL-QMMMGPOBSA-N 216.281 1.276 0 50 BDAA Cc1cc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)no1 239425688 VAACXACXOCSPPL-OINDSLJFSA-N 244.250 1.295 0 50 BDAA CC[C@H]1CO[C@H](C)CN1c1ccc(C=O)cn1 161688755 LMYGHRYEPVQNJZ-PWSUYJOCSA-N 234.299 1.898 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@H](O)C(C)(C)C1 238124659 QFAFFVWCMNEYAN-MRVPVSSYSA-N 215.293 1.624 0 50 BDAA CO[C@@H](C(=O)N1C[C@@H]2C[C@H]2C1)c1ccccc1 628514742 WXLLXJWIKWEMLE-RWMBFGLXSA-N 231.295 1.852 0 50 BDAA NCC1CCN(Cc2ccc3cc[nH]c3n2)CC1 534581340 CUCWCLSHJDOUHO-UHFFFAOYSA-N 244.342 1.734 0 50 BDAA C=CC(=O)N1CCC[C@@H]1c1nc(C)no1 863970645 QFNBCQZJBOSUJP-MRVPVSSYSA-N 207.233 1.228 0 50 BDAA CNC(=S)Nc1c(C)csc1C(=O)OC 575442467 YSXPBGOAHKELSG-UHFFFAOYSA-N 244.341 1.759 0 50 BDAA CCCNC(=O)CCc1ccc(O)cc1 45027574 GJAQIQBIWYHFBZ-UHFFFAOYSA-N 207.273 1.851 0 50 BDAA COCCc1noc(-c2ccc(Cl)nc2)n1 45893972 DJNBNGMTKZMXFC-UHFFFAOYSA-N 239.662 1.974 0 50 BDAA in-vitro CC[C@@H](C)n1nc(N)nc1Br 685951275 UZBXONGMTCFJMD-SCSAIBSYSA-N 219.086 1.594 0 50 BDAA O=C(O)c1cnc(-c2ccc(Cl)nc2)nc1 685949883 VGXFONSXNMEARV-UHFFFAOYSA-N 235.630 1.890 0 50 BDAA COC(=O)C1CC2(C1)C[C@@H](N)CCS2 685943973 RERMJJARGFBWCN-ZCUBBSJVSA-N 215.318 1.163 0 50 BDAA CN1CCC[C@H]1CN(Cc1nccn1C)C1CC1 244795834 ROJZHKPHVZPZRF-ZDUSSCGKSA-N 248.374 1.479 0 50 BDAA C[C@H](F)CCNC(=O)N1C[C@@H]2C[C@H]2C1 889097998 GCZMHTUTQJQZEY-CIUDSAMLSA-N 200.257 1.396 0 50 BDAA Nc1cc(Br)c2c(c1)OCO2 958717033 GQPBQVSWORUNAS-UHFFFAOYSA-N 216.034 1.760 0 50 BDAA COC(=O)[C@@H]1C[C@H]1c1ccc(C(=O)O)cc1 91302220 CNRLZWCRQCKPSD-VHSXEESVSA-N 220.224 1.661 0 50 BDAA in-vitro Cc1ccncc1NC(=O)[C@H]1C[C@H](F)CN1 188733119 SOUUGANGGNBXOZ-DTWKUNHWSA-N 223.251 1.029 0 50 BDAA O=C(Nc1ccc2[nH]ncc2c1)C(F)F 190173147 ZGLXDFPTEWXMPR-UHFFFAOYSA-N 211.171 1.767 0 50 BDAA CCOC(=O)c1nccn1C[C@H]1CCCCO1 71761188 PEEHMKOWAWHWLF-SNVBAGLBSA-N 238.287 1.629 0 50 BDAA O=C(O)c1cc(NC(=O)[C@@H]2CCC[C@H]3C[C@@H]32)n[nH]1 694294569 UARMYCAEQYXMBW-RNJXMRFFSA-N 249.270 1.483 0 50 BDAA CCN1CCN(C(=O)Nc2ccccc2)CC1 386731 KAXTVNFTSVCRDQ-UHFFFAOYSA-N 233.315 1.856 0 50 BDAA CC(C)(C)OC(=O)N1CCC[C@H]1CC(=O)O 57551 GDWKIRLZWQQMIE-QMMMGPOBSA-N 229.276 1.861 0 50 BDAA in-vitro CN1C[C@@H](n2ccnc2-c2ccncc2)CC1=O 1857714685 HLJURLPREJRMPE-NSHDSACASA-N 242.282 1.348 0 50 BDAA CCCn1nc(C)c(NC(=O)[C@@H](C)N)c1C 1529111358 VSSQLKFFVUDTAX-SSDOTTSWSA-N 224.308 1.196 0 50 BDAA CSCC(=O)N(C)C[C@@H](C)CN1CCCC1 1529188813 DGYLHQMJKZYYAC-LLVKDONJSA-N 244.404 1.540 0 50 BDAA C[C@@H](O)C1CCN(c2ccc(F)cn2)CC1 225537546 FUWRUHUIJCYIHI-SECBINFHSA-N 224.279 1.818 0 50 BDAA C[C@@H](NC(=O)[C@H]1C[C@H]1C(=O)O)c1ccccc1 111754261 FNTNSZPLICLPHV-DVVUODLYSA-N 233.267 1.585 0 50 BDAA CC(C)(C)n1nnc2cc(C(=O)O)ccc21 13681534 PIEIBXKCDFTGNA-UHFFFAOYSA-N 219.244 1.885 0 50 BDAA in-vitro Cn1cnc2cc(Br)cnc21 16677942 AERQLDMEKUZFHF-UHFFFAOYSA-N 212.050 1.731 0 50 BDAA in-vitro COc1nccn2c(Br)cnc12 26995171 QPEGJUSNDDPOHD-UHFFFAOYSA-N 228.049 1.500 0 50 BDAA in-vitro CN(CC1CNC1)C(=O)OC(C)(C)C 30677711 IIRJNOLNCXOXOR-UHFFFAOYSA-N 200.282 1.073 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CC[C@@H]2CCC(=O)[C@@H]21 202666834 XBYLWHVCSNQMDJ-WCBMZHEXSA-N 225.288 1.975 0 50 BDAA in-vitro CC(C)(SCC(=O)O)SCC(=O)O 5481621 CAYIJDHBFNCNOL-UHFFFAOYSA-N 224.303 1.358 0 50 BDAA C[C@H]1CN(Cc2csc(N)n2)C[C@@H](C)O1 12505248 YRCBPPBLHVYLFL-OCAPTIKFSA-N 227.333 1.335 0 50 BDAA in-vitro CN(C)[C@@H]1C[C@@H](NC(=O)c2cccnc2)C1(C)C 585140252 AUVKODFOUVHIKV-VXGBXAGGSA-N 247.342 1.540 0 50 BDAA CCC1(C(=O)N2CCC[C@H](C(=O)O)C2)CCC1 136121939 INTDSLPTZPNCKH-JTQLQIEISA-N 239.315 1.890 0 50 BDAA COC1CN([C@@H](C(=O)O)c2ccc(F)cc2)C1 1776004568 USZJKDXPEPCUTO-LLVKDONJSA-N 239.246 1.282 0 50 BDAA Brc1cnc2c(c1)OCCO2 39617105 PMNCDNRJLYPTDB-UHFFFAOYSA-N 216.034 1.615 0 50 BDAA in-vitro Cc1noc([C@@H]2CC[C@H](CNC(C)C)O2)n1 328632112 ROVTVIHMKDNPTE-ZJUUUORDSA-N 225.292 1.596 0 50 BDAA O[C@H]1CCCN(c2ncccc2F)CC1 336381728 XYQLLTLZNGEVFJ-VIFPVBQESA-N 210.252 1.572 0 50 BDAA O=C(CCc1cn[nH]c1)N1C[C@H]2CC=CC[C@H]2C1 881433085 BTIQYXIJSWMCHW-BETUJISGSA-N 245.326 1.767 0 50 BDAA O=C(O)[C@H]1COc2ccc(-c3cn[nH]c3)cc21 2325873922 YWFFMJUCIXDZIH-JTQLQIEISA-N 230.223 1.637 0 50 BDAA Cc1ncc(COP(=O)(O)O)c(C)c1O 1656021 RBCOYOYDYNXAFA-UHFFFAOYSA-N 233.160 1.013 0 50 BDAA in-vitro,metabolite Cc1cc(C(F)(F)F)nc2[nH]nc(N)c12 4237686 QCLRUMJLPRWXLA-UHFFFAOYSA-N 216.166 1.867 0 50 BDAA in-vitro O=C(N[C@H]1CCN(CC(F)F)C1)c1ccc[nH]1 416341210 WDSOFWPWLIXPHR-QMMMGPOBSA-N 243.257 1.084 0 50 BDAA CN(C)C(=O)c1sc2ncccc2c1N 10011141 UBEJPUSOVMLRSO-UHFFFAOYSA-N 221.285 1.580 0 50 BDAA O=C(O)[C@@H]1C[C@H]1C(=O)NC[C@H]1Cc2ccccc21 252434220 VGBIQGXZLIOSPU-YUSALJHKSA-N 245.278 1.163 0 50 BDAA O[C@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1O 1712303 PVCRDGNYGWVRCO-CKUJCDMFSA-N 238.286 1.999 0 50 BDAA biogenic Cc1cncc(C(=O)NC[C@@](C)(O)C2CC2)c1 331861832 NPUROPFNXFELOL-CYBMUJFWSA-N 234.299 1.281 0 50 BDAA CN(C[C@@H]1CCCOC1)c1ncc(C=O)cn1 126328682 XZSWVJYDWMELLH-JTQLQIEISA-N 235.287 1.152 0 50 BDAA CCC(=O)N1CCN(C(=O)c2cccc(C)n2)C1 333296327 PKXAWXPRWORGRN-UHFFFAOYSA-N 247.298 1.042 0 50 BDAA C[C@]1(CNC(=O)C[C@@H]2C=CCC2)CCC(=O)N1 333566360 XFXHJTBRFWVYRA-ZWNOBZJWSA-N 236.315 1.128 0 50 BDAA O=C(c1ccoc1Cl)N1C[C@@H](F)C[C@H]1CO 334445829 GQIMVJYCBXRAOH-BQBZGAKWSA-N 247.653 1.478 0 50 BDAA CC(C)(C)NC(=O)[C@H](N)c1ccccc1 34717614 HYBIFLOQMMPNFT-SNVBAGLBSA-N 206.289 1.601 0 50 BDAA CN1CC[C@]2(CCN(C(=O)N[C@@H]3CC34CC4)C2)C1 335134310 DGXPYSOEJYDSRV-YPMHNXCESA-N 249.358 1.276 0 50 BDAA CN(C)C1CCC(NC(=O)c2cccn2C)CC1 335533503 VXQUWFZXMUOIGB-UHFFFAOYSA-N 249.358 1.628 0 50 BDAA CC(=O)Nc1cc(C(F)(F)F)c[nH]c1=O 48796888 SEXUKPGDELONHT-UHFFFAOYSA-N 220.150 1.352 0 50 BDAA CC(C)(C)OC(=O)Nc1ccc(CCO)nc1 228907333 YBAWSNGJZOQDPQ-UHFFFAOYSA-N 238.287 1.963 0 50 BDAA C[C@H]1CN(Cc2ncc[nH]2)CCC1(F)F 289923604 UKNJAKDUDLRRJI-QMMMGPOBSA-N 215.247 1.887 0 50 BDAA Clc1cc(NC[C@@H]2CCCO2)ncn1 40431916 IJOSCDONZQLIHD-ZETCQYMHSA-N 213.668 1.721 0 50 BDAA Nc1nc2cc3c(O)ncnc3cc2o1 228902607 PDKCGKAAXQQQNC-UHFFFAOYSA-N 202.173 1.059 0 50 BDAA CCC[C@H]1CN(C(=O)CCSC)C[C@@H]1N 91625768 LIASKMVSXLJHEO-UWVGGRQHSA-N 230.377 1.325 0 50 BDAA C[C@@H]1[C@@H](NS(C)(=O)=O)CCC[C@H]1C 245237796 XDCSBWKUDNOBES-VGMNWLOBSA-N 205.323 1.360 0 50 BDAA CCOC(=O)[C@@]1(CCCOC)CCCNC1 261361130 QKCFQSYYXFVORP-GFCCVEGCSA-N 229.320 1.346 0 50 BDAA CC[C@H]1CNS(=O)(=O)c2ccccc2O1 396142419 QFYQMKSFBXIBNM-QMMMGPOBSA-N 227.285 1.136 0 50 BDAA O=C(O)c1c(C(F)F)nc2cnccn12 575602319 YJWNCOFFWUJILL-UHFFFAOYSA-N 213.143 1.365 0 50 BDAA CC(C)C[C@H]1CN(C(=O)c2cncnc2)CCO1 584903468 VWTSJVGKKFECAT-LBPRGKRZSA-N 249.314 1.364 0 50 BDAA C=CC(=O)Nc1ccc(N(CC)C(C)=O)nc1 1335865921 DWQQZFVOZKCOOV-UHFFFAOYSA-N 233.271 1.579 0 50 BDAA Cc1ccc2n[nH]cc2c1[C@@H]1CNCC[C@@H]1N 757212103 LPVODKCTTXHODT-KOLCDFICSA-N 230.315 1.276 0 50 BDAA CN(C(=O)[C@H]1C[C@H](F)CN1)C1CCCCC1 193135889 NWSLUZMBEYHYER-GXSJLCMTSA-N 228.311 1.478 0 50 BDAA Cn1ncnc1N1CCC[C@@H]1c1cccnc1 653470539 GOJDXXFIQGMXIJ-LLVKDONJSA-N 229.287 1.552 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@@H](CCN)C1 36532680 JHHBMDKAYOQBBB-SECBINFHSA-N 214.309 1.592 0 50 BDAA in-vitro O=C(O)CCN1CCc2ccccc2[C@H]1C(=O)O 662231446 FLJMJYBIIJMTRD-LBPRGKRZSA-N 249.266 1.145 0 50 BDAA C[C@H]1C[C@H](C(=O)NOCCO)CC(C)(C)C1 584908867 VEDDMVPRPGBUKW-UWVGGRQHSA-N 229.320 1.489 0 50 BDAA CN1CCC[C@H](Nc2nccc(N(C)C)n2)C1 1506412388 YADHRLAHZYIGSQ-JTQLQIEISA-N 235.335 1.049 0 50 BDAA COc1ccc(CNC[C@@H]2CCCO2)cc1 357590 ZJXNNHXMTOVMHI-ZDUSSCGKSA-N 221.300 1.964 0 50 BDAA in-vitro COC(=O)[C@@H](C)CC[C@H](C)C(=O)OC 2165729 LHJHRVVZHAHRCZ-YUMQZZPRSA-N 202.250 1.385 0 50 BDAA in-vitro CN1CC[C@@H](C(=O)Nc2cncc(F)c2)C1 334425882 XXLCYKFBZCMRPO-MRVPVSSYSA-N 223.251 1.111 0 50 BDAA Cc1cnc2c(Cl)c(C(=O)O)nn2c1 19093144 PTHOBOPZSDCKOG-UHFFFAOYSA-N 211.608 1.389 0 50 BDAA in-vitro CCc1cnc(C)nc1NCCn1cncn1 1704350799 PGTXCTCJSUOVTF-UHFFFAOYSA-N 232.291 1.051 0 50 BDAA COC(OC)c1ccnc(SC)n1 26461790 PTYFBMBIEDVSIA-UHFFFAOYSA-N 200.263 1.490 0 50 BDAA in-vitro O=C(O)[C@@H](c1ccccc1)N1CCCC1 811639 HYOZIYFGQLGJFY-LLVKDONJSA-N 205.257 1.908 0 50 BDAA in-vitro COc1cccc(C(=O)N2CCCN(C)CC2)c1 6742027 LLCWHPWNQXUJGL-UHFFFAOYSA-N 248.326 1.473 0 50 BDAA CN1CCCN(Cc2ccccc2)CC1 19536617 YNEDTZQMKQKTRN-UHFFFAOYSA-N 204.317 1.824 0 50 BDAA C[C@@H](CN)N(C)C(=O)c1cccc(F)c1Cl 237461198 SXBNIXSDLVOFOG-ZETCQYMHSA-N 244.697 1.898 0 50 BDAA CC(C)(C)OC(=O)N1CCC2(CC1)OCCO2 16697112 IRDYCXRTVGCLGY-UHFFFAOYSA-N 243.303 1.760 0 50 BDAA in-vitro N[C@@H]1CCCN(CCc2ccccc2)C1 19735500 ALZNTTNEPUYCSX-CYBMUJFWSA-N 204.317 1.652 0 50 BDAA in-vitro Cc1nc(CNC(=O)c2cccn2C)[nH]c1C 585130292 MNEOQBGOLUYZTG-UHFFFAOYSA-N 232.287 1.295 0 50 BDAA CC1(C)CNC(=O)[C@@H]1NCc1ncc(C2CC2)o1 931655613 ZIWAZCDEHWHLMI-NSHDSACASA-N 249.314 1.166 0 50 BDAA C/C=C/C(=O)N[C@@H]1CCCc2c1ccc(=O)n2C 845057459 UFWDMMWUJYKQSN-JOAKQRRISA-N 246.310 1.455 0 50 BDAA Cc1cc(C(=O)NC2CC2)cc(NC2CC2)n1 1290106691 BSXQFMVKNCSBEB-UHFFFAOYSA-N 231.299 1.857 0 50 BDAA C=CC(=O)N[C@@H]1C(=O)N(CC)c2ccc(C)cc21 1775997610 MCIOUINTDVEHIG-ZDUSSCGKSA-N 244.294 1.705 0 50 BDAA C[C@@H]1CNCC[C@H]1NC(=O)CCc1ccncc1 262818283 PIDYMKMKPSGKNG-DGCLKSJQSA-N 247.342 1.128 0 50 BDAA O=C(N[C@H]1C[C@@H]2C[C@@H]2C1)[C@H]1CCc2c[nH]nc2C1 333405323 GKMPLLYSAVOIMN-IXLVHKGHSA-N 245.326 1.429 0 50 BDAA CCOCCC(=O)NC1(CO)CCCCCC1 584902152 OIOOUGTVTMLWJJ-UHFFFAOYSA-N 243.347 1.615 0 50 BDAA Cc1cccn2cc(CN3C[C@@H](O)[C@H](F)C3)nc12 1506430060 XEDGJHFBMDTKQU-VXGBXAGGSA-N 249.289 1.157 0 50 BDAA CC(=O)Nc1ccc(N2CCOCC2)c(C)c1 57351161 QUPACOJNOWDKOH-UHFFFAOYSA-N 234.299 1.790 0 50 BDAA Brc1ccccc1-c1nnn[nH]1 85629 YHVBXKTXLJTDRI-UHFFFAOYSA-N 225.049 1.629 0 50 BDAA in-vitro O=C(O)CCS(=O)(=O)c1ccc(Cl)cc1 110680 ZEYRBFCQZXZIQU-UHFFFAOYSA-N 248.687 1.588 0 50 BDAA Cc1cccc(Nc2cc(=O)n(C)c(=O)[nH]2)c1 267687 WRCFYUNJRIEFRD-UHFFFAOYSA-N 231.255 1.126 0 50 BDAA CC1(C)C(c2ccccn2)=[N+]([O-])C(C)(C)N1O 437246 VXAAWSLWTMADMU-UHFFFAOYSA-N 235.287 1.601 0 50 BDAA CCC(=O)c1ccc(OCCNC)cc1 2844455 MIERQGDFDNXLJW-UHFFFAOYSA-N 207.273 1.878 0 50 BDAA CC(=O)N1CCC[C@]12CCCN(C1CC1)C2=O 2356159002 HTNKFZCIVUCGRT-ZDUSSCGKSA-N 236.315 1.152 0 50 BDAA O=C(O)CCC(=O)NCc1ccc(Cl)cc1 4627723 XKDQNPHTCBHPMD-UHFFFAOYSA-N 241.674 1.821 0 50 BDAA CNCc1nc(-c2ccc(OC)c(OC)c2)no1 4843320 YAYOUXSRNGHLKN-UHFFFAOYSA-N 249.270 1.473 0 50 BDAA CC(C)(C)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 4868854 DYCXPXYWEBEYPF-UHFFFAOYSA-N 233.271 1.841 0 50 BDAA Cc1n[nH]c(C)c1-c1cc(C(=O)O)[nH]n1 7425240 WCIQNGXBDIBRHO-UHFFFAOYSA-N 206.205 1.115 0 50 BDAA COc1ccc(/C=C/C(=O)NCCN(C)C)cc1 10111495 RVIFEGIFGXTRNO-RMKNXTFCSA-N 248.326 1.386 0 50 BDAA CNC(=O)Nc1cc(OC)c(OC)c(OC)c1 9875603 RKYCCIPQQIUCBK-UHFFFAOYSA-N 240.259 1.464 0 50 BDAA C[C@@H](CNC(=O)N1C[C@H](C)C[C@@H](C)C1)C(=O)O 227128561 LJXCXTRCJRNUHZ-BBBLOLIVSA-N 242.319 1.395 0 50 BDAA CC(C)(C)OC(=O)N[C@H]1C=C[C@H](C(=O)O)C1 4284300 WOUNTSATDZJBLP-YUMQZZPRSA-N 227.260 1.540 0 50 BDAA C[C@]1(C(=O)O)CSC(c2ncccc2O)=N1 6032145 MJWAGSZZOQMRNY-SNVBAGLBSA-N 238.268 1.124 0 50 BDAA biogenic CC(C)(C)OC(=O)N1C[C@H]2[C@H](O)CC[C@H]2C1 71372460 LVSMJGHUOLKTJI-IVZWLZJFSA-N 227.304 1.624 0 50 BDAA CCN(CC)c1nc(N)cc(-c2cncnc2)n1 426404198 HCRVKXBXUPGUDB-UHFFFAOYSA-N 244.302 1.362 0 50 BDAA Cc1c[nH]nc1-c1cnc2cnn(C)c2c1 2325862730 GEKZMPZIGZVDNG-UHFFFAOYSA-N 213.244 1.667 0 50 BDAA Cc1ccc(/C=C/C(=O)N2CC[C@@H](CN)C2)o1 178546398 NWKWHICJKXETIQ-ZWNMCFTASA-N 234.299 1.408 0 50 BDAA CCN(CC)C(=O)NCN1C[C@H](C)O[C@@H](C)C1 96026531 JWZDHOVGNVNEGW-QWRGUYRKSA-N 243.351 1.105 0 50 BDAA C[C@H](Cc1ccccc1F)NN1CCOCC1 96876677 SLADOCXZHZXGJT-LLVKDONJSA-N 238.306 1.594 0 50 BDAA CCc1nnc(N2CCC(n3cnnc3)CC2)o1 95379469 XOEHAPVTDBNBOP-UHFFFAOYSA-N 248.290 1.065 0 50 BDAA C[C@@H]1CN(c2ncnc3sccc23)CC(=O)N1 295661316 FDEBQLHDPBHTBZ-SSDOTTSWSA-N 248.311 1.016 0 50 BDAA Cc1noc(C)c1Cn1ccn2nccc2c1=O 263618569 UKBOPCUBYDKYLA-UHFFFAOYSA-N 244.254 1.149 0 50 BDAA O=C(O)c1cnc(NC(=O)C2CCCC2)o1 725256282 AOHZWFKVENNRTG-UHFFFAOYSA-N 224.216 1.502 0 50 BDAA O=c1[nH]cc(Br)c2occc12 44136826 YFKFZPQHCJAURO-UHFFFAOYSA-N 214.018 1.884 0 50 BDAA in-vitro C=CC(=O)N1CCCC[C@@H]1CCC(=O)NC 585086956 ZFAQDPORLWTPFF-SNVBAGLBSA-N 224.304 1.080 0 50 BDAA Nc1cc(N2CC[C@@H](c3cccnc3)C2)ncn1 1336680431 TVSQCEFTSIUQKP-LLVKDONJSA-N 241.298 1.448 0 50 BDAA C[C@H](NC(=O)c1ncccc1O)c1ccc[nH]1 760957789 KNZRGKJRTQJNQI-QMMMGPOBSA-N 231.255 1.606 0 50 BDAA C=CC(=O)N[C@]1(C)CCN(Cc2ccccc2)C1 406046198 VGXRGKOYNUJHNI-OAHLLOKOSA-N 244.338 1.953 0 50 BDAA Nc1nc2c(Cl)cc(C(F)(F)F)cn2n1 76816433 LLAPLJGOFXCNFY-UHFFFAOYSA-N 236.584 1.984 0 50 BDAA in-vitro CSC[C@@H](O)CN[C@@H]1CCCC1(C)C 170612354 GWVRHTKBFKDMSV-VHSXEESVSA-N 217.378 1.879 0 50 BDAA O=C(NCC(F)(F)C(F)F)c1ccon1 170611664 XBBHIPNAQHADIP-UHFFFAOYSA-N 226.129 1.305 0 50 BDAA CCC[C@]1(C)C(=O)NCCN1Cc1ccco1 189033712 FNVVVDAMADXWQB-CYBMUJFWSA-N 236.315 1.770 0 50 BDAA C[C@H]1C[C@H](NCc2cnsc2)CCO1 687225795 WZGAXPUOLGUNQU-WCBMZHEXSA-N 212.318 1.800 0 50 BDAA CO[C@@H]1C[C@H](NC(=O)c2ccncn2)C12CCC2 655321230 JRAUBYWUGGQUBX-WDEREUQCSA-N 247.298 1.164 0 50 BDAA CC(C)ONC(=O)[C@H](C)[C@@H]1CCCO1 720613600 BAJAAXGHQNHARP-BDAKNGLRSA-N 201.266 1.258 0 50 BDAA CCc1nsc(N2CC(N3CCCC3)C2)n1 585092969 WMYONPCNQZCMHZ-UHFFFAOYSA-N 238.360 1.385 0 50 BDAA N=c1cc(COC(=O)[C@@H]2CC=CCC2)cc[nH]1 585081006 ZIPZHKGTPASSOC-LLVKDONJSA-N 232.283 1.894 0 50 BDAA O=C(O)c1ccc(CN2CCC[C@@H]2CCO)cc1 97436896 ZSOGTVLTCGZHKK-CYBMUJFWSA-N 249.310 1.732 0 50 BDAA O=C([C@H]1C=CCN1)N1CCc2sccc2C1 1857684767 CLOMBHBQSBSDFC-SNVBAGLBSA-N 234.324 1.161 0 50 BDAA CN(CCOc1ccccc1)c1nccc(N)n1 1506421576 QSIJKKFJMASFLG-UHFFFAOYSA-N 244.298 1.574 0 50 BDAA O=C(O)c1ccc(N2CCCC2=O)cc1 257699 YDKWTEYRNMUJKC-UHFFFAOYSA-N 205.213 1.512 0 50 BDAA in-vitro CCC[C@H](C)C(=O)N(CCO)Cc1ncc[nH]1 1704328689 MVAQTGRKLGWDPL-JTQLQIEISA-N 239.319 1.167 0 50 BDAA CC(C)(C)OC(=O)N1CCS[C@H]1C(=O)O 2583072 HYAXPNDMEODKHI-LURJTMIESA-N 233.289 1.381 0 50 BDAA in-vitro Cc1n[nH]c(C)c1CC(=O)N1CCC[C@@H]2C[C@@H]21 672132936 SSGONMDXTDABCR-PWSUYJOCSA-N 233.315 1.580 0 50 BDAA CCCCNC(=O)Cn1cnc2ccccc21 5199035 KGVFNCDJSCCBBD-UHFFFAOYSA-N 231.299 1.953 0 50 BDAA CC[C@H](C)[C@H](N)C(=O)NC1CCCCC1 11959245 KFZSURZELUMBDI-ONGXEEELSA-N 212.337 1.809 0 50 BDAA CCn1c(C)cc(=O)n2c3ccccc3nc12 13636985 MLFUAGOYQKUIJG-UHFFFAOYSA-N 227.267 1.978 0 50 BDAA Cn1ccnc1[C@H](N)c1ccc(F)c(F)c1 13999898 KNMUEJFWJANZDS-SNVBAGLBSA-N 223.226 1.746 0 50 BDAA Cc1cc(C(F)(F)F)n2nc(N)nc2n1 4739363 OVLITKPSPAIUJU-UHFFFAOYSA-N 217.154 1.034 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CCCC[C@@H]1C(N)=O 2578117 KIFYKONQFFJILQ-MRVPVSSYSA-N 228.292 1.261 0 50 BDAA biogenic,in-vitro C[C@H]1CC[C@H](NC(=O)NC[C@@H]2COCO2)CC1 864095422 KUFBNSKKUFRMCU-GMTAPVOTSA-N 242.319 1.237 0 50 BDAA O=C(Nc1ccnn1C1COC1)c1cccnc1 1875272587 MGNOLQUCBONNDP-UHFFFAOYSA-N 244.254 1.102 0 50 BDAA C=CC(=O)N1CCC[C@H](CNC(=O)C(C)C)C1 1875365293 CJGCMGQIBHJKOV-LLVKDONJSA-N 238.331 1.183 0 50 BDAA CSCCNC(=O)c1[nH]nc2c1CCCC2 19836929 HHJVFXSVQKRTGR-UHFFFAOYSA-N 239.344 1.381 0 50 BDAA COC(=O)c1ccc(C[C@@H](C)NC(C)=O)cc1 1775956118 SSXIVHPEJCFOBX-SECBINFHSA-N 235.283 1.540 0 50 BDAA Cc1nc(-c2cc[nH]n2)sc1CC(=O)O 1775956267 HJTKVJMGHCSVPN-UHFFFAOYSA-N 223.257 1.469 0 50 BDAA C=CC(=O)N(C)c1ccccc1C(=O)NC 1776003520 VLLSTMOBSOTGFG-UHFFFAOYSA-N 218.256 1.195 0 50 BDAA C=CC(=O)N1CC[C@H](CO)[C@H](c2ccccc2)C1 1776004921 RWHDYPJFXLWYFM-KGLIPLIRSA-N 245.322 1.797 0 50 BDAA C[C@H]1CCCN(Cc2cc[nH]n2)[C@@H]1C(=O)O 424418438 NKOKVQBRNCMQDQ-WPRPVWTQSA-N 223.276 1.095 0 50 BDAA O=C(NCCc1ccco1)[C@@H]1CCCNCC1 584892216 OUKIKDWFUMJJIY-LLVKDONJSA-N 236.315 1.328 0 50 BDAA COc1cc(-c2noc(C3(C)CNC3)n2)ccn1 888102602 JXUDGCXRHVHGSG-UHFFFAOYSA-N 246.270 1.001 0 50 BDAA c1cc2c(cn1)CCC[C@H]2NC[C@@H]1COCCO1 934081576 FUCPDEBOYXMRIC-TZMCWYRMSA-N 248.326 1.464 0 50 BDAA Cc1cc(OCC(=O)O)ccc1[S@](C)=O 340919 GFZRDXSZLLWNGS-OAHLLOKOSA-N 228.269 1.196 0 50 BDAA Cc1n[nH]c(=O)nc1Nc1ccc(N(C)C)cc1 114345 ZAMQJWMQKYXECR-UHFFFAOYSA-N 245.286 1.283 0 50 BDAA NC(=O)C1=CN(Cc2ccccc2)C=CC1 189913 CMNUYDSETOTBDE-UHFFFAOYSA-N 214.268 1.775 0 50 BDAA in-vitro CCCOC(=O)Cn1cnc2ccccc2c1=O 1771833 XYGIYDIIUWCZQH-UHFFFAOYSA-N 246.266 1.350 0 50 BDAA CCc1ccc(C(=O)Nn2cnnc2)cc1 2872659 AJQWOEVZJREZGI-UHFFFAOYSA-N 216.244 1.224 0 50 BDAA CC(=O)N1CCC(C2CCNCC2)CC1 4312777 HLJPYZSQIJPJIM-UHFFFAOYSA-N 210.321 1.245 0 50 BDAA O=C(O)CSc1ncnc2c1CCCC2 4566584 ZROQZHUXZJENQN-UHFFFAOYSA-N 224.285 1.532 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@]2(CO)C[C@@H]2C1 59979852 ZUKJZCBCBAHQGI-BXKDBHETSA-N 227.304 1.626 0 50 BDAA c1cc(-c2noc(-c3cnsn3)n2)ccn1 225387070 WKWDZDDUJMACMD-UHFFFAOYSA-N 231.240 1.650 0 50 BDAA COC(=O)c1ccc(C(=O)N2CCCC2)cc1 10454279 UHWVTOYUVOZTQD-UHFFFAOYSA-N 233.267 1.709 0 50 BDAA c1cnc(-c2noc(-c3cnsn3)n2)cn1 225462582 RJDGJULQBZMLHC-UHFFFAOYSA-N 232.228 1.045 0 50 BDAA CONC(=O)C(=O)Nc1ccc(Cl)c(F)c1 134758203 BHEPVAFULPZYJA-UHFFFAOYSA-N 246.625 1.095 0 50 BDAA CCOC(=O)C1=C(N)S[C@H]2CCC[C@@H]12 22298992 JKYNTRZZBVMJCV-RQJHMYQMSA-N 213.302 1.635 0 50 BDAA CO[C@@H]1CCCN(c2ccc(F)cn2)C1 144350033 PUZKMHCXVBTJQF-SNVBAGLBSA-N 210.252 1.836 0 50 BDAA CCCc1cc(NCc2nnc(C)[nH]2)nc(C)n1 65533189 GBXXMLNRQUJVCA-UHFFFAOYSA-N 246.318 1.776 0 50 BDAA OCCn1ccc(-c2ccc3c(c2)OCO3)n1 1394874 ALMYEIFKTLLDFN-UHFFFAOYSA-N 232.239 1.271 0 50 BDAA CCN(CC)C(=O)[C@@H]1CC(=O)O[C@@]1(C)CC 4784803 IYUVUJJONNFBFU-CABZTGNLSA-N 227.304 1.587 0 50 BDAA O=C1CCC2(CCN(Cc3ccccc3)CC2)N1 79032963 KXFPZTZZSWFKPI-UHFFFAOYSA-N 244.338 1.931 0 50 BDAA CC(C)(O)[C@@H]1CCN(C(=O)c2cc[nH]c2)C1 219908442 PULWSHHBGXBXIQ-SNVBAGLBSA-N 222.288 1.248 0 50 BDAA COc1ccccc1N1CC[C@H](NC(C)=O)C1 157021444 PYBGYXJVLPMHLW-NSHDSACASA-N 234.299 1.410 0 50 BDAA C[C@@H]1CN(c2ccc(Cl)cn2)C[C@H]1C(N)=O 284659992 PMEKMIRCKIGIOK-VXNVDRBHSA-N 239.706 1.293 0 50 BDAA O=C(c1n[nH]c2c1CCC2)N1CC[C@H]2CCC[C@@H]21 428156856 WZYPDXHSTUTVAG-SKDRFNHKSA-N 245.326 1.913 0 50 BDAA O=C(O)c1cc2cccc(Br)n2n1 95742899 QZLGYHSVPBZFIP-UHFFFAOYSA-N 241.044 1.795 0 50 BDAA COc1ccc(C(N)=O)cc1C[C@@H]1CCCCO1 91593583 NHGHKIALKJFEKT-LBPRGKRZSA-N 249.310 1.906 0 50 BDAA O=C(c1cc(F)c[nH]1)N(C1CC1)C1COC1 295751327 NIUAKDQCEFEVHU-UHFFFAOYSA-N 224.235 1.157 0 50 BDAA O=C(COC1CC1)N1CCc2sccc2C1 878041048 QDUKRGAPHDZZPC-UHFFFAOYSA-N 237.324 1.812 0 50 BDAA Cc1onc(-c2ccc(F)nc2)c1C(=O)O 675057454 GQUABKNTPSHJIS-UHFFFAOYSA-N 222.175 1.882 0 50 BDAA FC[C@H]1CCN(c2nccc3nc[nH]c23)C1 1334284197 BUDZKOWQGRBRNS-MRVPVSSYSA-N 220.251 1.754 0 50 BDAA CCOC(=O)C1=C(O)C(O)=C(C(=O)OCC)C1 61870466 DIECDYKPEFJMCO-UHFFFAOYSA-N 242.227 1.141 0 50 BDAA CCOc1cc(N2C[C@H](C)[C@@H]2C)ncn1 408524185 QXDQNZSRDNWBGY-IUCAKERBSA-N 207.277 1.720 0 50 BDAA C[C@H]1OCCC[C@@H]1C(=O)Nc1ccncc1F 191048435 FNGILYMQKHACNN-BDAKNGLRSA-N 238.262 1.974 0 50 BDAA CCC1(CNC(=O)C(F)(F)[C@@H](C)O)CCC1 1615551580 SOTDUNGYEXWNGJ-MRVPVSSYSA-N 235.274 1.699 0 50 BDAA CCOC(=O)c1[nH]c2ccccc2c1N 147542 GQXOMZRZCLHBSH-UHFFFAOYSA-N 204.229 1.927 0 50 BDAA in-vitro Cc1ccc(C(C)(C)C)cc1S(N)(=O)=O 621679 GDAZNHHHMOTQGK-UHFFFAOYSA-N 227.329 1.940 0 50 BDAA in-vitro O=C(O)CNc1ccccc1Br 1578080 VGLQMSUHPXEUIJ-UHFFFAOYSA-N 230.061 1.946 0 50 BDAA in-vitro c1ccc(-n2cccn2)c(CN[C@@H]2CCOC2)c1 109431287 SJUXGDRFFDBGRT-CYBMUJFWSA-N 243.310 1.751 0 50 BDAA O=Cc1cccc(NC(=O)C(F)(F)F)c1 4218814 VIYRJCIIFVJQJE-UHFFFAOYSA-N 217.146 2.000 0 50 BDAA in-vitro N[C@@H](CCn1cncn1)c1ccccc1 4343559 IJAOJMXDYLVVDI-NSHDSACASA-N 202.261 1.368 0 50 BDAA in-vitro C[C@@H]1CN(C(=O)[C@H]2CCC[C@H]2N)CC(C)(C)O1 247066501 YCFARPGSZKEQMS-OUAUKWLOSA-N 240.347 1.140 0 50 BDAA CC[C@@H]1CN(c2nccc(N)n2)CC[C@]1(C)O 248163871 NCNZKLBIPCKLIC-SKDRFNHKSA-N 236.319 1.046 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@H]2CCN[C@H]2C1 30678152 NYGXZCRPVBPJTA-IUCAKERBSA-N 212.293 1.215 0 50 BDAA in-vitro C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H](C)N1 34781541 NUZXPHIQZUYMOR-RKDXNWHRSA-N 214.309 1.604 0 50 BDAA in-vitro CC(C)C(=O)N(C)CC[C@H](N)C(C)C 122681295 SBXDPJKYBSPBHQ-JTQLQIEISA-N 200.326 1.474 0 50 BDAA O=c1[nH]ncc2ccc(Br)cc12 35270042 GGWROXJIYDRIMU-UHFFFAOYSA-N 225.045 1.686 0 50 BDAA in-vitro CC(C)(C)OC[C@H](N)C(=O)OC(C)(C)C 19593956 BCCSSBZYBJTLHZ-QMMMGPOBSA-N 217.309 1.471 0 50 BDAA in-vitro Cc1ccsc1CN1CCC[C@H](C(N)=O)C1 19634875 DLXYTKAJNDNTJX-JTQLQIEISA-N 238.356 1.754 0 50 BDAA Cn1cc(I)cn1 2547891 RSDRDHPLXWMTRJ-UHFFFAOYSA-N 208.002 1.025 0 50 BDAA in-vitro Cc1n[nH]cc1CNC[C@H]1CCO[C@@H]1C(C)C 328632406 RTAQVFAJUUTVHP-DGCLKSJQSA-N 237.347 1.869 0 50 BDAA CCc1c(C(=O)O)nnn1-c1ccc(C)cc1 11888129 UGVGSLCAEZQSHE-UHFFFAOYSA-N 231.255 1.836 0 50 BDAA in-vitro O=Cc1cccc(OC2CCOCC2)n1 34936259 SBTGZJPHUYLRRU-UHFFFAOYSA-N 207.229 1.452 0 50 BDAA in-vitro CC(C)NC(=O)Nc1ccc2c(c1)OCO2 6698693 COSCRVQVCXNOJA-UHFFFAOYSA-N 222.244 1.945 0 50 BDAA Nc1ccc(Br)c(F)c1O 238574385 CCJDCIPSZHDIGO-UHFFFAOYSA-N 206.014 1.876 0 50 BDAA Cc1cccc(C(=O)N(C)[C@H]2C[C@@H](C(=O)O)C2)n1 659226696 IVKIJSMGFQXTLG-AOOOYVTPSA-N 248.282 1.325 0 50 BDAA COC1(C(=O)NC[C@@H]2CCC[C@H](O)C2)CCC1 408172321 VGESHPHGVIOXOV-MNOVXSKESA-N 241.331 1.223 0 50 BDAA O=C([C@H]1Cc2ccccc21)N1C[C@@H](O)C2(CC2)C1 336546129 XKBIZXPWPMSMLR-QWHCGFSZSA-N 243.306 1.310 0 50 BDAA Cc1nc2cc(OCC3OCCO3)ccc2n1C 853706488 LBDRICAELGNZPI-UHFFFAOYSA-N 248.282 1.633 0 50 BDAA CCN(c1ccccc1C)S(=O)(=O)N(C)C 30632 QJFBTILIVJDMNO-UHFFFAOYSA-N 242.344 1.628 0 50 BDAA O=C(O)CSc1nncn1-c1ccccc1 112383 HBNMWSBTNLONCN-UHFFFAOYSA-N 235.268 1.444 0 50 BDAA O=C(O)Cc1cc(=O)oc2cc(O)ccc12 153920 BNHPMQBVNXMPDU-UHFFFAOYSA-N 220.180 1.126 0 50 BDAA biogenic,in-vitro CC(=O)N1CCC(NCc2ccco2)CC1 216698 JSUSIELOPXUCJO-UHFFFAOYSA-N 222.288 1.380 0 50 BDAA Cc1nn(CCC(=O)O)c(C)c1Br 818918 QTOFWFGESPQEHM-UHFFFAOYSA-N 247.092 1.737 0 50 BDAA CCNC(=O)C(=O)c1c[nH]c2ccccc12 2002684 WHDXKEGUQIBSNS-UHFFFAOYSA-N 216.240 1.487 0 50 BDAA O=C(O)c1ccnc(I)c1 4352682 FALCXGCLOUKBSP-UHFFFAOYSA-N 249.007 1.384 0 50 BDAA O=S(=O)(Cc1ccccc1)n1ccnc1 4135595 JISMCDXWZGJAKZ-UHFFFAOYSA-N 222.269 1.261 0 50 BDAA Cc1ccc(O)c(NC(=O)CCCC(=O)O)c1 4272464 MSEZOHYHAZFLDV-UHFFFAOYSA-N 237.255 1.894 0 50 BDAA CN1CCC[C@H](OC(=O)/C=C/c2ccco2)C1 4872419 WULPVMDCYDKLDW-SYTKJHMZSA-N 235.283 1.930 0 50 BDAA O=C(NC1CC1)N[C@@H]1[C@H]2[C@H]3CC[C@@H](C3)[C@H]21 246038916 RIKLPCIZJZRQEK-DLGSQSEFSA-N 206.289 1.493 0 50 BDAA CC(=O)Cc1nc2ccccc2[nH]c1=O 100139722 UVTUSDIBTPDTDI-UHFFFAOYSA-N 202.213 1.055 0 50 BDAA COCC(C)(C)CNc1cc(OC)nc(N)n1 310139727 ARKXTKPRJYBRNO-UHFFFAOYSA-N 240.307 1.152 0 50 BDAA CC1(C)[C@H]2CC[C@]13CS(=O)(=O)N[C@H]3C2 100003009 DPJYJNYYDJOJNO-OYNCUSHFSA-N 215.318 1.114 0 50 BDAA CS(=O)(=O)NCCCc1ccccc1Cl 10543201 XYKGXUQUKFLOBP-UHFFFAOYSA-N 247.747 1.822 0 50 BDAA COC(=O)[C@H]1CCc2sc(N)nc2C1 306879102 FSQGWGDUPYAXNO-YFKPBYRVSA-N 212.274 1.003 0 50 BDAA CN(C)c1nc(C(F)(F)F)ccc1C=O 116282250 SXAVIOULHMXKEU-UHFFFAOYSA-N 218.178 1.979 0 50 BDAA CNC(=O)c1cccnc1N1CCC[C@H](OC)C1 301392632 BXEYACHEIYUGLL-JTQLQIEISA-N 249.314 1.056 0 50 BDAA CN(C(=O)Nc1ccc(F)cn1)[C@@H]1CCOC1 122594774 JSOCEQBKOADHGU-SECBINFHSA-N 239.250 1.473 0 50 BDAA COC(=O)c1sc(-c2ncon2)nc1C 328593519 DHRNMYIDNKCDQH-UHFFFAOYSA-N 225.229 1.288 0 50 BDAA Oc1ccc(I)cc1 391103 VSMDINRNYYEDRN-UHFFFAOYSA-N 220.009 1.997 0 50 BDAA biogenic,in-vivo O=C(Nc1ccccc1F)[C@H]1C[C@H]1C(=O)O 4105091 UUPDSGSJUTZAKM-NKWVEPMBSA-N 223.203 1.485 0 50 BDAA Cc1nc(C(=O)N[C@@H]2C=CCCC2)no1 124373001 MLXGIYAJLGUMIP-MRVPVSSYSA-N 207.233 1.217 0 50 BDAA COC(=O)[C@H]1CC2(CCSCC2)CN1 258161387 BGEKYUQPHXEXFU-MRVPVSSYSA-N 215.318 1.035 0 50 BDAA COc1ccc(O)c(CC2CCNCC2)c1 258363308 HDTTUMJDFPOQGQ-UHFFFAOYSA-N 221.300 1.943 0 50 BDAA COC(=O)C1(c2c(O)cccc2O)CC1 260122278 LWHCOUPCCPJELQ-UHFFFAOYSA-N 208.213 1.302 0 50 BDAA CC(=O)N/C(=C/c1cc(F)cc(F)c1)C(=O)O 8536263 DHOMOKKAUSLKGQ-ONNFQVAWSA-N 241.193 1.526 0 50 BDAA Cc1cn(CCNc2ccc3cc[nH]c3n2)nn1 72152725 BGOBQSVSUDIXEC-UHFFFAOYSA-N 242.286 1.575 0 50 BDAA CNC(=O)CCN1CCC=C(c2ccccc2)C1 284797257 PCPUJVNMPHGBEH-UHFFFAOYSA-N 244.338 1.912 0 50 BDAA CN(C)Cc1ccnc(NC(=O)[C@@H]2CCOC2)c1 176938143 WEPRPMOZRYEUFO-LLVKDONJSA-N 249.314 1.118 0 50 BDAA CC(C)(C)OC(=O)NN1CCC2(CC2)C1 97757512 IRACYECLZUTTNW-UHFFFAOYSA-N 212.293 1.912 0 50 BDAA C[C@@H]1C[C@@H](NC(=O)c2cc(F)c[nH]2)CCO1 294349620 BBBKIEIRVFFMKY-APPZFPTMSA-N 226.251 1.451 0 50 BDAA CN1CCCCC[C@H]1C(=O)N1CCSCC1 823778650 OHFQDSFKIYQYLI-NSHDSACASA-N 242.388 1.436 0 50 BDAA CC(=O)c1ccc(C(=O)Nc2cnns2)cc1 170605824 HAPOGUBODIABOC-UHFFFAOYSA-N 247.279 1.993 0 50 BDAA CC(C)(C)OC(=O)N1CCCC12CC(N)C2 95743446 HKJVUMPWNMAHSI-UHFFFAOYSA-N 226.320 1.877 0 50 BDAA in-vitro CCn1nccc1CN(C[C@H]1CCCN1)C1CC1 301907685 SSEFTMCFSYCMDO-GFCCVEGCSA-N 248.374 1.619 0 50 BDAA CC(C)(C)[C@H]1OCC[C@@H]1CNCc1cc[nH]n1 189239423 ILIIKOXWSIDQIA-PWSUYJOCSA-N 237.347 1.951 0 50 BDAA O=C(O)CNC(=O)C(F)(F)c1ccc(F)cc1 740483002 LMTGNWSKWMHHMJ-UHFFFAOYSA-N 247.172 1.118 0 50 BDAA C[C@@H](CO)C(=O)N1CCCc2occc2C1 2325804323 FRAIKJYYTBVXJP-VIFPVBQESA-N 223.272 1.183 0 50 BDAA Cc1nccc(-c2nccn2[C@@H]2CCN(C)C2)n1 1857711887 HQUGFBNHJCLVEV-LLVKDONJSA-N 243.314 1.525 0 50 BDAA CCc1cc(N2CC(C)(OC)C2)ncn1 583652268 ZMGYRJNTUXMNEJ-UHFFFAOYSA-N 207.277 1.264 0 50 BDAA COCCCOc1cc(C=O)ccc1OC 34409183 RBSXHAWCVPPVNP-UHFFFAOYSA-N 224.256 1.923 0 50 BDAA in-vitro OC[C@@H]1CNC[C@H]1c1ccc(Cl)cc1 34927135 CAPQIHOUMBRMTA-ONGXEEELSA-N 211.692 1.635 0 50 BDAA in-vitro CC(C)=CCNc1nccn2cnnc12 232647613 OZRORWSBJJVAMO-UHFFFAOYSA-N 203.249 1.502 0 50 BDAA Cc1cc(-c2nnc3n2CCS[C@H]3C)n(C)n1 1775982355 KIPNISVFUGLQKE-QMMMGPOBSA-N 249.343 1.795 0 50 BDAA CC(=O)N1CCC(NC(=O)OC(C)(C)C)CC1 19894295 YBNZMQXSIQUIHZ-UHFFFAOYSA-N 242.319 1.522 0 50 BDAA CC(C)(C)OC(=O)N[C@H](CC(=O)O)C1CC1 2511635 VGEUFFPHZNVSKU-MRVPVSSYSA-N 229.276 1.764 0 50 BDAA in-vitro C[C@H](NC(=O)CO[C@H]1CCCC[C@H]1C)C(=O)O 237374433 ZEFLAYZRCCYHTE-UTLUCORTSA-N 243.303 1.171 0 50 BDAA CN[C@H](CN1CCOCC1)c1ccccc1 19850773 FMZRRIHWLOAPQX-CYBMUJFWSA-N 220.316 1.279 0 50 BDAA in-vitro C[C@H]1C[C@@H]1C(=O)Nc1cnnn1-c1ccccc1 1119416548 OYQQGWOBMSAGKO-ONGXEEELSA-N 242.282 1.862 0 50 BDAA C=CC(=O)N(C)Cc1cccc(OC)n1 1875367376 VLYVPKYSWGEILG-UHFFFAOYSA-N 206.245 1.235 0 50 BDAA C=CC(=O)NC[C@H]1CCC[C@H](C2CC2)O1 1875367946 CRGLZQFPNBMBII-GHMZBOCLSA-N 209.289 1.636 0 50 BDAA CC1(C)O[C@@H]2[C@H]3C[C@@H](C(=O)O)[C@@H](C3)[C@H]2O1 1772718122 UPTFOLCCJKRLIA-JGKVKWKGSA-N 212.245 1.247 0 50 BDAA C=CC(=O)NC1CCC(O)(C(C)C)CC1 1776003857 BHJOVJLJYVWCPF-UHFFFAOYSA-N 211.305 1.618 0 50 BDAA O=c1c2cccc(Cl)c2ncn1[C@H]1CCNC1 43040682 GFNLSHWJLWXVRK-QMMMGPOBSA-N 249.701 1.584 0 50 BDAA CC(C)OC[C@H](O)Cn1cnc(C(C)(C)C)n1 310072915 ABWUDYNLGHFNGM-SNVBAGLBSA-N 241.335 1.362 0 50 BDAA CC1(C)O[C@H](c2cc(O)ccc2O)OC1=O 2332918199 PAAYGULTYAYEAL-SECBINFHSA-N 224.212 1.448 0 50 BDAA COC(=O)c1c(C(C)=O)c(C)n(C)c1C 113291 DRCKQOUJJDVCGR-UHFFFAOYSA-N 209.245 1.631 0 50 BDAA NN1C(=O)c2ccc3c4c(ccc(c24)C1=O)CC3 344199 VDBOIWFDORYNHE-UHFFFAOYSA-N 238.246 1.408 0 50 BDAA CCOc1ccc(CC(=O)N2CCOCC2)cc1 333447 BOZNMYOVHWDDRC-UHFFFAOYSA-N 249.310 1.487 0 50 BDAA C[C@H]1CN(C(=O)C[C@@H](C)CC(=O)O)C[C@@H](C)O1 6726068 QUPIUYNKDWUNKQ-BBBLOLIVSA-N 243.303 1.123 0 50 BDAA Nc1nc(F)c(Br)cc1F 115677243 GGAFJTGKYRSMMY-UHFFFAOYSA-N 208.993 1.705 0 50 BDAA O=C(Nc1cccc(Cl)c1)C1=NCCCN1 170621783 PGVIHCVYCORFGU-UHFFFAOYSA-N 237.690 1.670 0 50 BDAA Cc1cc(C(=O)N2C[C@H](O)CC[C@H]2C)ns1 422026985 GQVKQBYCBCXNBF-VXNVDRBHSA-N 240.328 1.437 0 50 BDAA CCN(c1ccc(C(=O)O)cc1)S(C)(=O)=O 20130259 NRXSHAKGAWIHFH-UHFFFAOYSA-N 243.284 1.171 0 50 BDAA N[C@@H](CCCOCc1ccccc1)C(=O)O 142080822 FRQHBPGMXDWMAZ-NSHDSACASA-N 223.272 1.395 0 50 BDAA CCCC[C@H]1C=CCN1C(=O)c1ccc(=O)[nH]c1 67955731 MOPGUDALMZBMNQ-LBPRGKRZSA-N 246.310 1.946 0 50 BDAA CC(=O)c1cnc2nc(C)nn2c1/C=C/N(C)C 66324802 AYBQGUOTKMMZNZ-AATRIKPKSA-N 245.286 1.168 0 50 BDAA CCn1c(C)nc2cc(CC(=O)O)ccc21 31893058 NSMBWZGCHADSEB-UHFFFAOYSA-N 218.256 1.992 0 50 BDAA Cc1cc(C)n(-c2cc(N(C)C)nc(C)n2)n1 209631 QLAAUJWWUUEBSG-UHFFFAOYSA-N 231.303 1.654 0 50 BDAA O=C(N[C@@H]1CC[S@](=O)C1)[C@@H]1C[C@H]1C1CCC1 252516288 RHPBJASQDKWFQQ-IDYSPNNHSA-N 241.356 1.060 0 50 BDAA NC(=O)c1cc(C(=O)c2ccc(Cl)cc2)c[nH]1 2508553 CNDYPYHIMMYLHA-UHFFFAOYSA-N 248.669 1.998 0 50 BDAA Cc1cc(-c2cc[nH]c(=S)n2)n(C)n1 8549341 DETMCZATITVRSU-UHFFFAOYSA-N 206.274 1.848 0 50 BDAA CN(CC1CCCC1)C(=O)[C@H]1CCCO1 126734943 XXHMDWLAHFNEJG-LLVKDONJSA-N 211.305 1.814 0 50 BDAA O=C(C1=CCCC1)N1C[C@@H](F)C[C@H]1CO 334419447 PXCOQFAVPWHQGT-UWVGGRQHSA-N 213.252 1.028 0 50 BDAA Cc1cc(C)nc(N2CC[C@](CO)(C(C)C)C2)n1 377991058 RSWLPWWSTZHEKS-AWEZNQCLSA-N 249.358 1.938 0 50 BDAA CC(=O)Nc1cc(C)c(O)c(NC(C)=O)c1 40544846 MDTIMSAUBARAFD-UHFFFAOYSA-N 222.244 1.617 0 50 BDAA COC(=O)CCN(C)C(=O)OC(C)(C)C 42550786 QAIYFGAVROBBNI-UHFFFAOYSA-N 217.265 1.416 0 50 BDAA Cc1cc(C)c(CNC(=O)[C@H](C)N(C)C)cn1 426382909 KODSVAUQURYHFH-NSHDSACASA-N 235.331 1.265 0 50 BDAA COc1ccccc1-n1cc(C(=O)N(C)C)cn1 92019417 ZLRLUXURZUHJCQ-UHFFFAOYSA-N 245.282 1.583 0 50 BDAA NS(=O)(=O)c1csc(-c2ccccc2)n1 238851007 DRJWFJYHJIRILB-UHFFFAOYSA-N 240.309 1.458 0 50 BDAA OC[C@@H]1CCCN([C@@H]2C[C@H]3CC[C@H]2C3)C1 299872832 PRZFEQNOVKDABP-QNWHQSFQSA-N 209.333 1.879 0 50 BDAA CNC(=O)COc1ccccc1-c1ccnn1C 358582652 COZOPOYPBPDYES-UHFFFAOYSA-N 245.282 1.212 0 50 BDAA C[C@]1(CN)CCN1C(=O)OCc1ccccc1 261506970 DCIYOSFLNTUNRE-CYBMUJFWSA-N 234.299 1.746 0 50 BDAA CC(C)c1cccc([C@H](N)C2(O)CNC2)c1 958528427 ROUNYVZGSWNHHB-LBPRGKRZSA-N 220.316 1.144 0 50 BDAA COC(=O)c1cc(C(F)(F)F)ncn1 169805741 CACYLJKHDMPBPG-UHFFFAOYSA-N 206.123 1.282 0 50 BDAA in-vitro CC(C)(O)C1CN(C(=O)Nc2nccs2)C1 408072575 NRJJSMIBEHBPMW-UHFFFAOYSA-N 241.316 1.378 0 50 BDAA C[C@H]1CN(C(=O)CCCC(N)=O)C(C)(C)C1 408369526 YHSDPQPSFPUGKK-SECBINFHSA-N 226.320 1.289 0 50 BDAA C[C@H]1CC[C@@H](C(=O)OCCn2ccnc2)C1 776426020 HAOFLSIWTWDXTC-WDEREUQCSA-N 222.288 1.863 0 50 BDAA O=C(c1ccc(O)cc1)N1CC[C@@H]2COCC[C@H]21 1875271564 RGZXESUERPOQPG-DGCLKSJQSA-N 247.294 1.643 0 50 BDAA O=C(C1CC=CC1)N1CC(N2CCCCC2)C1 1857688310 CCKKYUNJYMOALH-UHFFFAOYSA-N 234.343 1.649 0 50 BDAA O=C1OCC[C@@H]1COCc1ccccc1 212879085 QHQXONYCVAWCCE-LLVKDONJSA-N 206.241 1.766 0 50 BDAA CC(F)(F)CC(=O)N[C@H]1CCC[C@@H]1O 306333253 SQVDKNXHIFYIIX-BQBZGAKWSA-N 207.220 1.061 0 50 BDAA O=C(O)COCc1nc2ccc(F)cc2[nH]1 19091155 GOLCDBPMTPLXOR-UHFFFAOYSA-N 224.191 1.303 0 50 BDAA in-vitro C[C@H](NC(=O)OC(C)(C)C)[C@@H]1CCNC1 34225717 HJUZGKGDCUOVML-DTWKUNHWSA-N 214.309 1.509 0 50 BDAA in-vitro O=c1c2ccccc2nc2sc(S)nn12 5604835 NRKSFEOTDHSSGR-UHFFFAOYSA-N 235.293 1.593 0 50 BDAA O=C1C=C2CCCC[C@@]2(N2CCOCC2)O1 19877675 CCYWSTNXMRDASD-GFCCVEGCSA-N 223.272 1.072 0 50 BDAA OC[C@@H]1C[C@H]2[C@@H](C1)OCCN2Cc1ccccc1 1857706644 XZGWOEDQHBVKFE-QLFBSQMISA-N 247.338 1.658 0 50 BDAA CCOC(=O)C[C@H](N)c1ccc(OC)cc1 140751 UFUNPGDQFVGWDX-NSHDSACASA-N 223.272 1.648 0 50 BDAA in-vitro COC(=O)c1ccnc(C(F)(F)F)n1 2546981 VBFLWQBZJODKRL-UHFFFAOYSA-N 206.123 1.282 0 50 BDAA in-vitro CCC[C@H](NC(=O)C1[C@@H]2CCC[C@@H]12)c1nnn[nH]1 230097820 VQORVLYIYKGCQJ-HLTSFMKQSA-N 249.318 1.203 0 50 BDAA COC(=O)c1cccnc1Br 21984999 RAFFKXWNTXTTFO-UHFFFAOYSA-N 216.034 1.631 0 50 BDAA in-vitro NCCCNC(=O)c1nc2ccccc2s1 22473338 SWBSSIHWPHJIOP-UHFFFAOYSA-N 235.312 1.375 0 50 BDAA in-vitro COC(=O)c1c2ccc([N+](=O)[O-])cc2nn1C 148202683 STBOFTOCJWQHMR-UHFFFAOYSA-N 235.199 1.268 0 50 BDAA CCC(=O)N1CCOc2ccccc2[C@H]1C(=O)O 911053403 VNICEWYCZUYNGX-LBPRGKRZSA-N 249.266 1.443 0 50 BDAA CC(=O)Nc1ccc(CN[C@@H]2COC[C@@H]2C)cn1 926317968 WXMKHWVYMYUMLF-JOYOIKCWSA-N 249.314 1.165 0 50 BDAA CC1(C)NC(=O)N(C[C@H](O)c2ccccc2)C1=O 24087727 DWJRWNGNLAKLLW-JTQLQIEISA-N 248.282 1.050 0 50 BDAA C=CC(=O)NCc1ccnn1[C@@H]1CC1(F)F 1875368064 NVLGZCWHBMEXPN-MRVPVSSYSA-N 227.214 1.265 0 50 BDAA C=CC(=O)NCC1(c2ccc3c(c2)OCO3)CC1 1875365960 AWRFPBJIJMZGBW-UHFFFAOYSA-N 245.278 1.749 0 50 BDAA O=C(O)c1ncc(F)cc1Br 40566549 JNOJGNTXRVBLGR-UHFFFAOYSA-N 219.997 1.681 0 50 BDAA in-vitro CCc1ncnc(NC[C@@H](C)C[C@H](C)O)c1F 271173495 KVRSVHIMTVUJHD-IUCAKERBSA-N 241.310 1.997 0 50 BDAA CCc1ocnc1C(=O)N(CC(=O)O)C(C)C 262380497 CPYURIFMMNOZKN-UHFFFAOYSA-N 240.259 1.172 0 50 BDAA COC(=O)N1CCN(C[C@@H]2C[C@H]2C2CC2)CC1 888096034 HQWDURVFTIHMEY-RYUDHWBXSA-N 238.331 1.417 0 50 BDAA CC(=O)c1ccc2[nH]c(C(=O)O)c(CCN)c2c1 281905 RQXIONIESKZFFC-UHFFFAOYSA-N 246.266 1.570 0 50 BDAA O=C(O)c1ccc(I)o1 105377 UKRYIKCRRFOEOD-UHFFFAOYSA-N 237.980 1.582 0 50 BDAA CCc1nc2sc(C)c(C)c2c(=O)n1N 126510 ANZWYWVXWDIZHP-UHFFFAOYSA-N 223.301 1.351 0 50 BDAA COC(C)(C)CCC[C@@H](C)[C@H](O)CO 2495644 IABAOBVWYBZJEZ-NXEZZACHSA-N 204.310 1.571 0 50 BDAA CCNS(=O)(=O)c1ccc(F)c(OCC)c1 6747327 CMEZBNFVPLZROT-UHFFFAOYSA-N 247.291 1.523 0 50 BDAA c1nsnc1-c1nc([C@@H]2CCCO2)no1 225598491 NBAQAKMJMHHABX-LURJTMIESA-N 224.245 1.440 0 50 BDAA CC[C@H](C)n1nccc1NC(=O)Cn1cncn1 55385293 RHFNNFCPKOQRNX-VIFPVBQESA-N 248.290 1.084 0 50 BDAA N[C@H]1C(=O)Nc2c1cccc2C(F)(F)F 100094788 FRCSTQYEIKHJFQ-ZCFIWIBFSA-N 216.162 1.657 0 50 BDAA CCOC(=O)c1cnc2cc(F)ccn12 117876627 YJISWZLKSURKFM-UHFFFAOYSA-N 208.192 1.650 0 50 BDAA O=C1CS[C@H]2N1CCNC21CCCCC1 55152984 NALQPRYAZGDJGT-SNVBAGLBSA-N 226.345 1.194 0 50 BDAA O=C(O)[C@H]1CC(=O)N(CCNc2ccccc2)C1 65505376 SJQNUSPCMPKFNZ-JTQLQIEISA-N 248.282 1.032 0 50 BDAA CC(=O)OC1CN(C(=O)OC(C)(C)C)C1 113829165 DNJUHDXBMYLVLF-UHFFFAOYSA-N 215.249 1.169 0 50 BDAA COC(=O)C1=CCN(C(=O)OC(C)(C)C)CC1 36449659 BNDRQMFIDHTNGI-UHFFFAOYSA-N 241.287 1.727 0 50 BDAA CC(C)(C)NC(=O)[C@@H]1Cc2ccccc2CN1 34651176 DMJXRYSGXCLCFP-LBPRGKRZSA-N 232.327 1.616 0 50 BDAA in-vitro c1ccc(-c2nnn3c2CNCC3)cc1 79018020 UXLGEEMSNUNLHX-UHFFFAOYSA-N 200.245 1.048 0 50 BDAA in-vitro Cc1cc(Br)ccc1C(N)=O 36830576 PEXCDDFWOIUBNR-UHFFFAOYSA-N 214.062 1.856 0 50 BDAA in-vitro Cc1nccc(NC(=O)N[C@H](C)C(C)C)n1 336187640 AORODSRTQUWHJB-MRVPVSSYSA-N 222.292 1.951 0 50 BDAA O=c1ccccn1OCCc1ccccc1 45069153 LQHJJUWIWSTTPX-UHFFFAOYSA-N 215.252 1.520 0 50 BDAA O=c1cc(Br)cc(Cl)[nH]1 225995778 WVVCZQWMMAULSY-UHFFFAOYSA-N 208.442 1.791 0 50 BDAA COc1coc(CO[C@H]2CCCCO2)cc1=O 148710546 BLFBWNPVUNXZRR-LBPRGKRZSA-N 240.255 1.692 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2CC[C@H](N)[C@H]2C1 91304836 VMUXGMBHACBHJJ-UTLUCORTSA-N 226.320 1.591 0 50 BDAA CN(Cc1cccc(C(=O)O)c1)CC1(C)COC1 534644767 AWCIMZOMNWLDRD-UHFFFAOYSA-N 249.310 1.853 0 50 BDAA COc1nc2ccccc2cc1-c1nnnn1C 96152562 GYLTXFDKNPKKQG-UHFFFAOYSA-N 241.254 1.434 0 50 BDAA CCOC(=O)Cn1cc2ccc(C)cc2n1 257173281 IIJYWRQDRBYKHR-UHFFFAOYSA-N 218.256 1.908 0 50 BDAA CCCOCC(=O)N[C@@H](C)c1ncc(C)[nH]1 534667459 XDIWGDKXVJBKOF-VIFPVBQESA-N 225.292 1.322 0 50 BDAA O=C(N[C@@]12CNCC[C@H]1C2)OCc1ccccc1 110915576 ZXHQWOAQDFXOKW-JSGCOSHPSA-N 246.310 1.665 0 50 BDAA in-vitro CC(C)(C)OC(=O)N[C@@]1(C)CC[C@@H](N)C1 215737523 IENWELREOWCTHU-KCJUWKMLSA-N 214.309 1.781 0 50 BDAA Cc1cc(CN[C@H](C(N)=O)C(C)(C)C)ccn1 621267774 OJQNDCVEWRFOFS-LLVKDONJSA-N 235.331 1.380 0 50 BDAA CCc1nc(CN2CCCN3CCC[C@H]3C2)n[nH]1 299790655 CAARYBMYYSDAQD-NSHDSACASA-N 249.362 1.037 0 50 BDAA C[C@H]1C(=O)N(C)CCN1c1cc(C2CC2)ncn1 641503608 NMSZNNHEPBPVSV-VIFPVBQESA-N 246.314 1.021 0 50 BDAA CC(C)Cn1cncc1CNC(=O)c1cn[nH]c1 821502054 GPPQTLXUAHRTCP-UHFFFAOYSA-N 247.302 1.192 0 50 BDAA COC(=O)c1nn2cc(C)ccc2c1C(=O)OC 685944730 YKIDTQJEOXCDRT-UHFFFAOYSA-N 248.238 1.216 0 50 BDAA c1ncc(CN(C[C@@H]2CCCN2)C2CC2)s1 303740663 BCWXWMMLZRAOFY-JTQLQIEISA-N 237.372 1.860 0 50 BDAA C[C@@H](c1cccnc1)N1CCC(=O)NC1=O 86785516 MNLCIFUNSUUDSQ-QMMMGPOBSA-N 219.244 1.085 0 50 BDAA COc1ccc(CC(=O)N2CCN(C)CC2)cc1 19594736 AHVQWBLWCDQFQM-UHFFFAOYSA-N 248.326 1.012 0 50 BDAA C=C=CCNS(=O)(=O)C[C@@H]1CCO[C@H](C)C1 1616037095 BUMMWQRSKAMZKR-GHMZBOCLSA-N 245.344 1.062 0 50 BDAA COc1ccc(CN(C)c2ncnc(N)n2)cc1 218256 CIZZGYYYESCRPY-UHFFFAOYSA-N 245.286 1.099 0 50 BDAA O=C1[C@H]2CC=CC[C@@H]2C(=O)N1Cc1ccco1 18243743 MPUVVJMQSRYYHW-QWRGUYRKSA-N 231.251 1.731 0 50 BDAA O=C(c1ccccn1)[C@@H](O)c1ccccn1 155880 ZKBDAJDDDOIASC-NSHDSACASA-N 214.224 1.393 0 50 BDAA in-vitro O=c1[nH]c2ccccc2n1C1=CCNCC1 394330 YFEOSTXFQCDCAR-UHFFFAOYSA-N 215.256 1.164 0 50 BDAA in-vitro Nc1ncc(Br)c2ncccc12 217428003 HCBBBKVKWONFFD-UHFFFAOYSA-N 224.061 1.975 0 50 BDAA in-vitro CCOC(=O)CC1CCN(C(=O)C2CC2)CC1 121130715 KAGZMFCCSPFNAK-UHFFFAOYSA-N 239.315 1.588 0 50 BDAA c1coc(CNc2ccc3nccn3n2)c1 253388074 BATROYJNHDRWEB-UHFFFAOYSA-N 214.228 1.934 0 50 BDAA in-vitro c1cc(-c2noc([C@@H]3CCCCN3)n2)ccn1 20014312 GQORLFNLGGODDD-JTQLQIEISA-N 230.271 1.946 0 50 BDAA in-vitro O=C1C[C@@H]2CN(C(=O)CC3=CCCC3)C[C@@H]2CN1 1775981527 AFKLYKRZZAOHMY-NEPJUHHUSA-N 248.326 1.081 0 50 BDAA Cc1ccccc1CNCCNC[C@H](C)O 19370646 RLUFZJLXNCTARB-LBPRGKRZSA-N 222.332 1.055 0 50 BDAA Cc1ccc2oc(=O)n(CCC(=O)O)c2c1 153916 FTSJMZOSLSBKME-UHFFFAOYSA-N 221.212 1.378 0 50 BDAA in-vitro c1cnc(N2CCC[C@@H](OCC3CC3)C2)cn1 328588524 RWZAXEZZKFDEAP-GFCCVEGCSA-N 233.315 1.872 0 50 BDAA O=C(O)CCN1CCc2ccccc2C1 11798191 ITBODVOTGPHBBW-UHFFFAOYSA-N 205.257 1.519 0 50 BDAA in-vitro COc1cccc2c1CCN([C@H](C)C(=O)O)CC2 263579614 UYUZIMNVJVZZIZ-SNVBAGLBSA-N 249.310 1.569 0 50 BDAA OCc1cc(C2CN(C[C@H]3CC=CCC3)C2)no1 888076863 OASDMPJRCAZQGU-NSHDSACASA-N 248.326 1.922 0 50 BDAA C=CC(=O)N[C@@H](c1ccccc1)c1ccn(C)n1 1776005152 CNFGJUUWXZMTKH-AWEZNQCLSA-N 241.294 1.812 0 50 BDAA OC[C@@H]1CC[C@@H](CO)N1Cc1ccccc1 38254220 KDHJNPHFSBLEMM-STQMWFEESA-N 221.300 1.004 0 50 BDAA in-vitro Cc1cc(CN(C)C(=O)CCc2cn[nH]c2)no1 629946833 AJNAVNJDWPLLBW-UHFFFAOYSA-N 248.286 1.297 0 50 BDAA Cn1cc(CN2CC(F)(F)C(F)(F)C2)cn1 335590282 MAVMEJDAOSJOFF-UHFFFAOYSA-N 237.200 1.506 0 50 BDAA Cc1nnc(CN(C(=O)C2CC2)C(C)(C)C)o1 151406196 VWPWWIPHWRVIMB-UHFFFAOYSA-N 237.303 1.915 0 50 BDAA C[C@H]1C[C@H](CO)CN1C(=O)OC(C)(C)C 238439262 CCBKWUTWRPJIOE-IUCAKERBSA-N 215.293 1.624 0 50 BDAA Nc1c(Br)ccc2[nH]ncc12 148462936 CVXAQLVIOGXXSX-UHFFFAOYSA-N 212.050 1.908 0 50 BDAA O=C1Nc2ccccc2C(=O)N2CCC[C@H]12 40628 MXBNEEHQIDLPLQ-SNVBAGLBSA-N 216.240 1.243 0 50 BDAA biogenic,in-vitro CS(=O)(=O)Nc1nc2ccccc2s1 183476 IFAFHONNYUQKIJ-UHFFFAOYSA-N 228.298 1.668 0 50 BDAA Cc1cc(N)n(-c2ccc(C(=O)O)cc2)n1 273439 DNROOKGPZRAQNG-UHFFFAOYSA-N 217.228 1.461 0 50 BDAA Cc1cccc(N2CCC(NC(N)=S)=N2)c1 338580 GCUIQDKZMGNJQZ-UHFFFAOYSA-N 234.328 1.352 0 50 BDAA CC[C@H](CO)NC(=O)Nc1ccccc1C 406288 DQWJUZSLTYBMGX-SNVBAGLBSA-N 222.288 1.887 0 50 BDAA CC1(C)OC(=O)C[C@H]1C(=O)NCc1ccccc1 441641 AVTNSJZYFPSBAH-NSHDSACASA-N 247.294 1.645 0 50 BDAA COc1ccc(OC)c(N2C(=O)CCC2=O)c1 435441 HSBNNRSSNZGGRE-UHFFFAOYSA-N 235.239 1.357 0 50 BDAA O=Cc1cc(I)c[nH]1 2519474 AEYJSULNKPFTAP-UHFFFAOYSA-N 220.997 1.432 0 50 BDAA in-vitro O=C(O)CCNC(=S)NCc1ccccc1 2811512 BJIVPNOSNOFGOD-UHFFFAOYSA-N 238.312 1.125 0 50 BDAA CNC(=O)c1cc(Cl)c(OC)c(OC)c1 3017507 QOLCLTGTGJRHGG-UHFFFAOYSA-N 229.663 1.717 0 50 BDAA CCOc1ccc(OCCNCCOC)cc1 3002142 CSCICXFWFPTSKG-UHFFFAOYSA-N 239.315 1.700 0 50 BDAA c1ccc(-c2noc(-c3ccon3)n2)nc1 225555659 OLTVOVNWTIOMSZ-UHFFFAOYSA-N 214.184 1.787 0 50 BDAA Cn1nc(N)c2ncc(Br)cc21 498051050 DQQIIPYLPFRMFP-UHFFFAOYSA-N 227.065 1.313 0 50 BDAA COc1cc(C(C)=O)ccc1OC(C)=O 154515 GCVAEUQDYWOLCF-UHFFFAOYSA-N 208.213 1.823 0 50 BDAA biogenic,in-vitro CC[C@@H](CNS(C)(=O)=O)Cc1ccccc1 71375433 RSJLKCVHYHIZBG-LLVKDONJSA-N 241.356 1.805 0 50 BDAA NC(=O)C[C@H]1CC(c2ccc(F)cc2)=NO1 34929308 KQSSQCJYNYZYDZ-SECBINFHSA-N 222.219 1.194 0 50 BDAA Cn1nc(-c2ccccc2Cl)nc1N 128229564 CXOIJGDXKPECLI-UHFFFAOYSA-N 208.652 1.718 0 50 BDAA in-vitro Cn1cccc1S(=O)(=O)N1C[C@H]2CC[C@H]1C2 334916497 JGQZLOICEWNCEN-UWVGGRQHSA-N 240.328 1.198 0 50 BDAA O=C(Nc1ncco1)N[C@H]1CCc2[nH]ncc2C1 159352285 VNWZERQFZAGGIG-QMMMGPOBSA-N 247.258 1.077 0 50 BDAA CNC(=O)[C@H](C)Cc1ccc2c(c1)OCO2 138406861 NHVDOQUCVIJYJV-MRVPVSSYSA-N 221.256 1.340 0 50 BDAA COCC(=O)Nc1cccc([C@H](C)C(=O)O)c1 263342719 SJZSZDKUFUGUEX-QMMMGPOBSA-N 237.255 1.460 0 50 BDAA CC(C)CN(C)Cc1ccc(C(=O)O)cn1 87223931 XOKPJZHBDAQBHO-UHFFFAOYSA-N 222.288 1.868 0 50 BDAA CCc1nc(NCCC[C@@H]2CCOC2)ncc1C 426606694 FFAOXOHOCLECSK-GFCCVEGCSA-N 249.358 2.576 0 50 BDAA CC(=O)[C@@H]1C(=O)N[C@@]2(C)C[C@H]1c1ccccc1O2 136757700 WOZDVISMLWEQGO-VHRBIJSZSA-N 245.278 1.604 0 50 BDAA NC(=O)c1cc(Br)c(F)cc1F 191868021 CEZBPUQVKVAUBW-UHFFFAOYSA-N 236.015 1.826 0 50 BDAA CC(C)SCCN[C@H]1CCc2ncnn2C1 381351899 BQNDRZFADJZZKD-JTQLQIEISA-N 240.376 1.324 0 50 BDAA O=C(O)CC1(n2cccc2)CCOCC1 96232276 KNKTXOMYUPBRLF-UHFFFAOYSA-N 209.245 1.469 0 50 BDAA Cc1c[nH]c(CN(C)C[C@@H]2CCCN(C)C2)n1 97694603 FMCCOKCNGBHMHQ-GFCCVEGCSA-N 236.363 1.492 0 50 BDAA CNC(C)(C)C(=O)c1ccc(OC)c(OC)c1 96027091 CLICSLMCHREILH-UHFFFAOYSA-N 237.299 1.885 0 50 BDAA O=C1CC[C@H](c2cc(Cl)nc(Cl)n2)CN1 95704846 ZYXHRYSQQIUTLP-YFKPBYRVSA-N 246.097 1.777 0 50 BDAA CCOC(=O)[C@@H]1Cc2ccccc2C1=O 43647210 CRUSDTXUTKVYLW-SNVBAGLBSA-N 204.225 1.605 0 50 BDAA in-vitro O=C[C@H]1C[C@@H](NC(=O)OCc2ccccc2)C1 116186654 RQWBKKRISWZEQS-HAQNSBGRSA-N 233.267 1.890 0 50 BDAA Nc1ccc2cncc(Br)c2n1 143762329 DSKYYPPTFGPHDE-UHFFFAOYSA-N 224.061 1.975 0 50 BDAA Cn1cc(-c2cnn(-c3ccccn3)c2)cn1 630058064 XWZHLHFDZCHBAE-UHFFFAOYSA-N 225.255 1.668 0 50 BDAA Cc1cc2nc(C)c(NN)nc2cc1C 725244717 UCOORUVQSDEDIU-UHFFFAOYSA-N 202.261 1.841 0 50 BDAA Cc1nn(CCN[C@H]2CCCOC2)c(C)c1C 584898465 DSZFMIJOIZGPJT-ZDUSSCGKSA-N 237.347 1.577 0 50 BDAA CCOC(C)(C)C(=O)N[C@H]1CCC[C@@H]1N(C)C 1565513058 DDUWKKKSAYJWAV-QWRGUYRKSA-N 242.363 1.400 0 50 BDAA CCCc1noc(CN(C)c2ccn(C)n2)n1 274860280 RWQIZKWDWDUOMV-UHFFFAOYSA-N 235.291 1.392 0 50 BDAA CCOc1cc(N2Cc3c[nH]nc3C2)ncn1 408522310 HKBWZPSNMJBHMT-UHFFFAOYSA-N 231.259 1.119 0 50 BDAA C[C@H](Oc1ccc(Cl)cc1F)C(N)=O 193882473 QASUUDMHBPUHEO-YFKPBYRVSA-N 217.627 1.732 0 50 BDAA CC(C)CN(CC(C)C)C(=O)Cn1ccnn1 194984435 SOSCUDZJFIFJAJ-UHFFFAOYSA-N 238.335 1.419 0 50 BDAA CC(C)c1nccc(N(C)Cc2ncc[nH]2)n1 574893793 NCEPIUVHAJEYLK-UHFFFAOYSA-N 231.303 1.960 0 50 BDAA COC(=O)[C@@H]1CCC[C@@H]1NCc1cncs1 225397300 BGPNEJHQFYHRGZ-ZJUUUORDSA-N 240.328 1.574 0 50 BDAA Fc1ccc(I)c(F)n1 16159557 UTWLONSABCGCBR-UHFFFAOYSA-N 240.978 1.964 0 50 BDAA in-vitro O=c1[nH]cnc2c(Br)csc12 35270264 SFFNZDXKMOSLNK-UHFFFAOYSA-N 231.074 1.747 0 50 BDAA in-vitro O=C1N[C@@H](Cc2ccccc2)C(=O)N1CC1CC1 123670227 HGXSSKPEAHCYTG-LBPRGKRZSA-N 244.294 1.560 0 50 BDAA Fc1ccc(-c2cnc3nonc3n2)c(F)c1 1848444035 DFISYZYOHAMEAF-UHFFFAOYSA-N 234.165 1.958 0 50 BDAA CC[C@@]12C[C@@H]1CN(C(=O)CCc1cnccn1)C2 1772804836 FPVHLUCGRPYCAH-RISCZKNCSA-N 245.326 1.668 0 50 BDAA COc1c(Br)ccnc1N 167533538 GNIQIEYMMMXCJT-UHFFFAOYSA-N 203.039 1.435 0 50 BDAA CN1CCN(C2(CN)CCCCCC2)CC1 19505990 JJMGKSYAXUJMID-UHFFFAOYSA-N 225.380 1.286 0 50 BDAA in-vitro NC(=O)c1ccc(C(F)(F)F)cc1F 156207 BQNZIRSNAKWERJ-UHFFFAOYSA-N 207.126 1.943 0 50 BDAA in-vitro CN(C(=O)OC(C)(C)C)[C@@H]1CCNC1 2556933 XYKYUXYNQDXZTD-MRVPVSSYSA-N 200.282 1.215 0 50 BDAA in-vitro Cc1ccc2ncc(C(=O)O)c(O)c2c1 3677325 MBHYBSDKDMRZAA-UHFFFAOYSA-N 203.197 1.947 0 50 BDAA biogenic,in-vitro C=CC(=O)N1CCCC[C@H]1C(F)(F)C(=O)O 1875369858 MKEUENCSQNGMLS-ZETCQYMHSA-N 233.214 1.273 0 50 BDAA CC(C)(C)c1ccnc(N[C@H]2C[C@@H](O)C2)n1 295269791 HRIQWICELVNVPA-DTORHVGOSA-N 221.304 1.709 0 50 BDAA Cc1ccc(CCNC(=O)[C@H]2CC[C@@H](N)C2)o1 72475569 RFAYGZPZWQUNCN-WDEREUQCSA-N 236.315 1.374 0 50 BDAA O=C(O)c1ccccc1I 90931 CJNZAXGUTKBIHP-UHFFFAOYSA-N 248.019 1.989 0 50 BDAA in-vitro COc1ccc(-c2ccnc3nc(N)nn23)cc1 167350 LFNANGNCPMAQIT-UHFFFAOYSA-N 241.254 1.382 0 50 BDAA CN(C)CCOC(=O)c1cccc(F)c1 552097 RCOLYESKYUTWTG-UHFFFAOYSA-N 211.236 1.544 0 50 BDAA CCCCn1nnnc1NCc1cccn1C 2181851 CECVCUUCCMLLGR-UHFFFAOYSA-N 234.307 1.424 0 50 BDAA COC[C@@H](C)NC(=O)/C=C/c1ccccc1 2856316 RBUFIFMGDIRRDW-ANYFNZRUSA-N 219.284 1.851 0 50 BDAA Cc1ccc(CN2CCC(O)CC2)cc1 4977812 MXSYUHKGZVDCLL-UHFFFAOYSA-N 205.301 1.952 0 50 BDAA CCOC(=O)Nc1ccc(C(=O)OC)c(O)c1 6403218 VKBPFZHSJRTUEU-UHFFFAOYSA-N 239.227 1.747 0 50 BDAA C[C@H]1C[C@@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)O 134068701 ZKHHNWPRCVVSIZ-ZMLRMANQSA-N 247.294 1.455 0 50 BDAA O=C(Nc1cn[nH]c1)[C@@H]1CCCc2[nH]ncc21 134534781 OZCLNZWFGMFEQK-MRVPVSSYSA-N 231.259 1.191 0 50 BDAA NC1CCN(c2nc3ncccc3o2)CC1 22637928 OKOSZVYZLQWXIB-UHFFFAOYSA-N 218.260 1.150 0 50 BDAA CCOC(=O)Cn1c(=N)n(CC)c2ccccc21 20828641 ASKCCXNUNOWUMW-UHFFFAOYSA-N 247.298 1.505 0 50 BDAA C[Si](C)(C)CN1CCCC[C@@H]1CN 401690813 QBIVOHRTMVLAKB-SNVBAGLBSA-N 200.402 1.677 0 50 BDAA CCO[C@H](C)C(=O)NCc1c(C)n[nH]c1C 120773266 KUPVJMFGGOEASU-SECBINFHSA-N 225.292 1.068 0 50 BDAA CCSC[C@@H](C)N(C)C(=O)[C@@H](N)CC 119361381 OWIILXFCLGWFDB-BDAKNGLRSA-N 218.366 1.324 0 50 BDAA Cc1ccc2c(c1)OC(=O)[C@]2(O)C(F)(F)F 2601412 KROQNVWPOMVFIF-VIFPVBQESA-N 232.157 1.664 0 50 BDAA O=C(O)c1cn(C2CCCCCC2)nn1 71746696 HSFDQGMFALCBJM-UHFFFAOYSA-N 209.249 1.872 0 50 BDAA CO[C@@H]1CCN(C(=O)c2cccc(F)c2C)C1 218892898 SIWLBNMYQYOXRA-SNVBAGLBSA-N 237.274 1.995 0 50 BDAA CN(C)C(=O)CN[C@H]1CCc2ccccc2OC1 328586414 PYERZTQAZUJEMW-LBPRGKRZSA-N 248.326 1.058 0 50 BDAA Cc1noc([C@@H](C)NC(=O)CC2CC2)n1 331602253 DBVSTFXBXDLQAJ-ZCFIWIBFSA-N 209.249 1.355 0 50 BDAA C[C@@H]1CN(C(=O)CC(C)(F)F)CCS1 336043614 RIEUNWOBKGCJQK-SSDOTTSWSA-N 223.288 1.996 0 50 BDAA CC[C@]1(C(=O)Nc2nncs2)CCCN1 128740532 SGTCJDHJIWWDCG-SECBINFHSA-N 226.305 1.009 0 50 BDAA OCc1nc2ccc(C3=CCNCC3)cc2[nH]1 426465065 CGYRACYPHBGYNH-UHFFFAOYSA-N 229.283 1.432 0 50 BDAA C[C@@H](CN)N(C)C(=O)c1cc(Cl)cn1C 179203145 XTZCLEIDRVMGOI-ZETCQYMHSA-N 229.711 1.098 0 50 BDAA Cc1nc(N)cc(NCCCCN2CCCC2)n1 91860438 RQMZWBGOTKLZEI-UHFFFAOYSA-N 249.362 1.655 0 50 BDAA Nc1cccc(CNC(=S)NC2CC2)c1 95952602 ORRPPUNJAUCPSL-UHFFFAOYSA-N 221.329 1.395 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@H]2C[C@H](C1)C2O 91305036 FIPZGKLMWFRNLL-JVHMLUBASA-N 213.277 1.234 0 50 BDAA COc1nc(Br)ccc1O 238354140 OHUCFSVXYHAYSA-UHFFFAOYSA-N 204.023 1.558 0 50 BDAA CC1(C)CN(CC(N)=O)C[C@@H]1c1ccccc1 91435360 QTMVPAFAFSUMRR-GFCCVEGCSA-N 232.327 1.597 0 50 BDAA O=C1NCCCC[C@H]1Nc1ncc(Cl)cn1 267148832 ZMGLSPVVHGXAEF-MRVPVSSYSA-N 240.694 1.211 0 50 BDAA O=C(OC[C@@H]1OC[C@H](O)S1)c1ccccc1 261508786 WXHXZKLUDXHATI-NXEZZACHSA-N 240.280 1.251 0 50 BDAA CC[C@](C)(N)CNC(=O)NC1CCCC1 725254828 FITAJWXJMYFHSR-NSHDSACASA-N 213.325 1.356 0 50 BDAA Cc1ccccc1O[C@@H](C)C(=O)N(C)C 33359737 BEACDODAXWJCIQ-JTQLQIEISA-N 207.273 1.851 0 50 BDAA C=CC(=O)N1[C@H]2CC[C@H]1CC(c1cnn(C)c1)C2 1336706706 ZSPHZIVKKKMELH-STQMWFEESA-N 245.326 1.843 0 50 BDAA O=C([C@H]1CCOC1)N1CCOc2ccccc2C1 66921292 XCHURGWXEGKXNN-LBPRGKRZSA-N 247.294 1.444 0 50 BDAA CCOC(=O)c1c(Br)cnn1C 72209674 MBLKICOIMWDSJT-UHFFFAOYSA-N 233.065 1.359 0 50 BDAA in-vitro OCCCCCN1CCOCC12CCCC2 170057441 HBBGREBIFAHMSO-UHFFFAOYSA-N 227.348 1.794 0 50 BDAA CCOCCN(C)[C@H](C)c1n[nH]c(C)n1 408521265 NWVOOZJUOXEHBO-MRVPVSSYSA-N 212.297 1.142 0 50 BDAA CC(F)(F)C1(C(=O)N2C[C@@H]3CC[C@]3(N)C2)CC1 1615045529 AZKKCBIZRLBAHX-UFBFGSQYSA-N 244.285 1.372 0 50 BDAA CN1CCO[C@H](Cn2ccnc2C2CCCC2)C1 1857740684 UOSSFWXMQCRAEA-ZDUSSCGKSA-N 249.358 1.871 0 50 BDAA CC(C)NC1=NC[C@H](c2ccccc2)N1 2325771377 FILKHUPKLQIANP-LLVKDONJSA-N 203.289 1.685 0 50 BDAA CN(C)c1cccc(CN2CCC(O)CC2)n1 2325771669 DPMOKCHDJHZOGC-UHFFFAOYSA-N 235.331 1.104 0 50 BDAA Cc1noc(=O)n1CCOc1cccc(F)c1 1857533436 YIQJWESDHKFKSR-UHFFFAOYSA-N 238.218 1.363 0 50 BDAA Nc1ncccc1CNC(=O)CC1=CCCC1 1857694711 IKSIBQCOCLBJNK-UHFFFAOYSA-N 231.299 1.780 0 50 BDAA O=C1NCCCC[C@@H]1n1ccnc1-c1ccco1 1875250360 RXFSVLSPXJJIQG-JTQLQIEISA-N 245.282 1.984 0 50 BDAA Cc1cc[nH]c1C(=O)N1CCO[C@@H](CF)C1 335225150 WQVZWCJAGRWSKW-VIFPVBQESA-N 226.251 1.134 0 50 BDAA CC[C@H](C)CC(=O)N(C)c1ccn(C)n1 252500219 SPLCNTJYBCBIND-VIFPVBQESA-N 209.293 1.819 0 50 BDAA N[C@@]1(C(=O)O)CCc2cc(F)ccc2C1 26896454 MENMVEFYDKWEDO-NSHDSACASA-N 209.220 1.097 0 50 BDAA in-vitro COc1ncc(Br)cc1CO 34936496 PQCNLQJWEVAXSY-UHFFFAOYSA-N 218.050 1.345 0 50 BDAA in-vitro Cc1ccccc1O[C@@H](C)C(=O)N1CCOCC1 13329662 FPRUOQHMSKHSLF-LBPRGKRZSA-N 249.310 1.621 0 50 BDAA C=CC(=O)N[C@@H]1CCN(Cc2ccccc2)C1=O 848978995 GPYZGFZAMMRICQ-GFCCVEGCSA-N 244.294 1.090 0 50 BDAA CC[C@@](C)(O)c1cn([C@@H](C)c2ccccn2)nn1 849149050 AJPFKZFWQPAKFP-GXFFZTMASA-N 246.314 1.900 0 50 BDAA CN1C[C@@H](CC(=O)O)CC[C@@H]1C(F)(F)F 1857783075 MZZDBIDQRJHDMG-RNFRBKRXSA-N 225.210 1.734 0 50 BDAA O=C(NOCc1cccnc1)[C@H]1C=CCCC1 1875259596 AJZFRRSQVBZABD-LBPRGKRZSA-N 232.283 1.986 0 50 BDAA CCCCC[C@@H]1NC(=O)[C@@H](CC(C)C)NC1=O 1875278924 XCSINARFDVHXKA-WDEREUQCSA-N 240.347 1.596 0 50 BDAA C[C@H]1CN(C(=O)C(C)(C)C(=O)O)CC1(F)F 1875290421 DRCJBJLSIFETRY-LURJTMIESA-N 235.230 1.211 0 50 BDAA O=C(NC1C[C@@H]2C[C@H]2C1)[C@H]1CCc2c[nH]nc2C1 333405327 GKMPLLYSAVOIMN-LSJOCFKGSA-N 245.326 1.429 0 50 BDAA Nc1nc(-c2ccccc2)ncc1C(=O)O 343514 LLDUUQXHKKSUJU-UHFFFAOYSA-N 215.212 1.424 0 50 BDAA in-vitro Cc1nc(C)c(C(=O)N[C@@H]2COC[C@@H]2C)c(C)n1 2325763307 ZFOLFSLLDVMLQL-WRWORJQWSA-N 249.314 1.167 0 50 BDAA CCc1nc(-c2cnc3onc(C)c3c2)n[nH]1 2325770747 MWGBXFNMPKTFQF-UHFFFAOYSA-N 229.243 1.879 0 50 BDAA Cc1cc(-c2cc3c(cc2N)OCCO3)n[nH]1 2325778135 BVMBJGDLUOPBHB-UHFFFAOYSA-N 231.255 1.739 0 50 BDAA COC(=O)C1=C(C)N(Cc2ccco2)C(=O)C1 32157 HNYYJPNLHIOQDO-UHFFFAOYSA-N 235.239 1.459 0 50 BDAA Nc1ncnc(Nc2cccc(Cl)c2)n1 89555 VCOVYIZDTWXVSB-UHFFFAOYSA-N 221.651 1.851 0 50 BDAA NC(=O)Cn1cnc(-c2ccc(F)cc2)c1 99746 RJVLMVZNKIMPFH-UHFFFAOYSA-N 219.219 1.175 0 50 BDAA Cc1ccc(C(=O)N2CCN(C)CC2)cc1 271643 QBCBOOGQCPWDCW-UHFFFAOYSA-N 218.300 1.383 0 50 BDAA CCOC(=O)c1[nH]c2ccc(OC)cc2c1N 326965 DEKRXQYFEJCJEZ-UHFFFAOYSA-N 234.255 1.935 0 50 BDAA NS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F 2576671 ZWVYQZBCSXCUOO-UHFFFAOYSA-N 247.144 1.030 0 50 BDAA C[C@@H]1C(=O)N=C2Nc3cccc(Cl)c3CN21 3874826 BHZFZYLBVSWUMT-ZCFIWIBFSA-N 235.674 1.852 0 50 BDAA in-man CCN1C(=O)C(=O)c2cc(Cl)ccc21 4554731 CVNFQWGJCPCLPO-UHFFFAOYSA-N 209.632 1.889 0 50 BDAA COc1ccc(CCCNS(C)(=O)=O)cc1 10543155 UVVBDRBSBMQQPY-UHFFFAOYSA-N 243.328 1.177 0 50 BDAA C[C@@H]1CN(C(=O)[C@@H]2CCC[C@@H](N)C2)[C@H](C)CO1 227168529 NSLQYSKWKOSMSS-DDHJBXDOSA-N 240.347 1.140 0 50 BDAA C[C@@H](NCC(C)(C)C(N)=O)c1cccs1 134818075 MBCJRXHKEAZTAM-MRVPVSSYSA-N 226.345 1.910 0 50 BDAA Cn1ncc(NC(=O)c2ccc3c(c2)CCO3)n1 20206279 IRWCTPDGPRXZRW-UHFFFAOYSA-N 244.254 1.002 0 50 BDAA Cc1nc[nH]c1C(=O)Nc1cnc2n1CCCC2 67714016 DMLCESFCNHBKER-UHFFFAOYSA-N 245.286 1.503 0 50 BDAA Nc1cncc(-n2ccnc2-c2ccccn2)c1 65371054 UOQCHVDLYGHERI-UHFFFAOYSA-N 237.266 1.912 0 50 BDAA Clc1ncc(-n2cccn2)c(Cl)n1 66347527 RNUCSZLRGJAHLJ-UHFFFAOYSA-N 215.043 1.969 0 50 BDAA CC(=O)OCCCCCCOC(C)=O 1694794 ZMFWEWMHABZQNB-UHFFFAOYSA-N 202.250 1.673 0 50 BDAA CNC(=O)c1cccc(Br)n1 38537021 LWRUIQMLRILQEJ-UHFFFAOYSA-N 215.050 1.204 0 50 BDAA in-vitro C[C@H](c1ccccc1)N1C(=O)CNC1=S 2731923 NHVXKWOZASEKOR-MRVPVSSYSA-N 220.297 1.464 0 50 BDAA O=C(O)[C@@H]1CS[C@H]2c3ccccc3C(=O)N21 4027307 IXPPKDOOVXQPGI-WPRPVWTQSA-N 235.264 1.341 0 50 BDAA biogenic CNC(=O)[C@H]1CCCN1C(=O)OC(C)(C)C 34199795 JTLUSFVWHVIZGT-MRVPVSSYSA-N 228.292 1.132 0 50 BDAA CCOC(=O)CCNCc1ccc(OC)cc1 36667795 XWJDEQJSVVXIIW-UHFFFAOYSA-N 237.299 1.738 0 50 BDAA O=c1ccc2c([nH]1)CCN(Cc1ccccc1)C2 35270002 BKSOOBNVMGYWAN-UHFFFAOYSA-N 240.306 1.933 0 50 BDAA CC[C@H](C)Oc1c(O[C@@H](C)CC)c(=O)c1=O 71786638 XGNTYPRYQOSCIC-YUMQZZPRSA-N 226.272 1.637 0 50 BDAA Cc1nc(NCC2(C)CCOCC2)n(C)n1 158842403 JTQPGNJOYSHAHZ-UHFFFAOYSA-N 224.308 1.352 0 50 BDAA C[C@H]1CN(C)c2ccccc2CN1CCC(=O)O 237662301 NNWQOWCEIGBIDK-NSHDSACASA-N 248.326 1.802 0 50 BDAA CN(C)C(=O)N1CCCC[C@H]1C(F)F 334815753 DRBRSRFRISHCQE-ZETCQYMHSA-N 206.236 1.788 0 50 BDAA Cc1ncoc1C(=O)N(C1CC1)[C@@H](C)C(=O)O 262598281 JHTMEHRFCLETNN-ZETCQYMHSA-N 238.243 1.061 0 50 BDAA COC(=O)c1n[nH]c2c(OC)cccc12 80630139 QHDUJTCUPWHNPK-UHFFFAOYSA-N 206.201 1.358 0 50 BDAA CCc1nc(-c2ncccn2)sc1C(=O)O 40457283 OZPQEAZOQIDRRL-UHFFFAOYSA-N 235.268 1.861 0 50 BDAA C[C@]1(O)[C@@H]2COC[C@@H]2CC[C@H]1N1CCCCC1 239310236 IGEZJEREOXOJJR-DGAVXFQQSA-N 239.359 1.648 0 50 BDAA Nc1nc2c(C(=O)O)c(F)c(F)c(F)c2o1 97757447 KAUKHLBETRXQMK-UHFFFAOYSA-N 232.117 1.526 0 50 BDAA COC(=O)[C@H]1CSCN1C(=O)OC(C)(C)C 97756720 LKAZETDWVWEZSD-SSDOTTSWSA-N 247.316 1.469 0 50 BDAA CSCCC(=O)NCC1(N(C)C)CCCC1 340629612 GYTHOOVZEXJHGO-UHFFFAOYSA-N 244.404 1.730 0 50 BDAA COc1ccc2c(c1)[S@@](=O)C(C)=C2N 252430854 ONRABSCOGQOQAR-AWEZNQCLSA-N 209.270 1.464 0 50 BDAA O=C1N(C2CCCC2)CCC[C@]12CCNC2 261361071 CPTDDUWWBBIGKE-CYBMUJFWSA-N 222.332 1.531 0 50 BDAA COC(=O)c1c(Cl)ncnc1C(F)(F)F 396142163 HPVHGBDGDPIZNO-UHFFFAOYSA-N 240.568 1.935 0 50 BDAA Cc1ccccc1O[C@H](C)C(=O)N(C)C 33359736 BEACDODAXWJCIQ-SNVBAGLBSA-N 207.273 1.851 0 50 BDAA Cn1ccnc1-c1noc(C2CC2)c1C(=O)O 675058064 VVNLXTIUZMDVEH-UHFFFAOYSA-N 233.227 1.651 0 50 BDAA Cn1cc(-c2noc(C3CC3)c2C(=O)O)cn1 675058116 WICWSMKKSSESJE-UHFFFAOYSA-N 233.227 1.651 0 50 BDAA CNC(=O)c1ccc(Br)cc1OC 65337005 WSFZLAMDGLDHRO-UHFFFAOYSA-N 244.088 1.817 0 50 BDAA in-vitro Cn1cnc2cc([Si](C)(C)C)cnc21 169794252 WDQCEVJQYHRSSP-UHFFFAOYSA-N 205.337 1.514 0 50 BDAA in-vitro Cc1ncccc1C(=O)Nc1cnns1 189584798 LPFQRBRMFODPMI-UHFFFAOYSA-N 220.257 1.494 0 50 BDAA CC(C)[C@H](C(=O)NCC(=O)O)c1ccccc1 195542591 CNUJOEFQVCLBOI-LBPRGKRZSA-N 235.283 1.627 0 50 BDAA CC[C@@H](C)NC(=O)CNC(=O)c1ccccc1 1749247 URWKQHJKIWSGMZ-SNVBAGLBSA-N 234.299 1.331 0 50 BDAA CCOC(=O)c1c[nH]nc1C(C)(F)F 1857531237 TWIKQJUMZPEZHS-UHFFFAOYSA-N 204.176 1.698 0 50 BDAA O=C(O)c1ccccc1CN1CCOCC1 4253574 SSEVULBAGRUOPS-UHFFFAOYSA-N 221.256 1.217 0 50 BDAA in-vitro C[C@H](C(=O)N(C)C1CC(N)C1)C(F)(F)F 336210465 RRQKSVICASHSLX-GRQBKTHUSA-N 224.226 1.133 0 50 BDAA CN(CC[C@H]1COCCO1)Cc1nccs1 1775977665 LNCMMXARFOWUAB-JTQLQIEISA-N 242.344 1.380 0 50 BDAA CN(C)c1ccc(CN2C[C@@H]3C[C@@]3(C)C2)cn1 1772806926 MEWPVMSSPLMSAU-JSGCOSHPSA-N 231.343 1.989 0 50 BDAA COc1ccc(-c2cc(CN)no2)cc1 11920180 JEVVHEACJGXPMC-UHFFFAOYSA-N 204.229 1.809 0 50 BDAA in-vitro CCNC(=O)C1CCN(C(=O)C(C)(C)C)CC1 16647907 QHMPZQVGTKWKOL-UHFFFAOYSA-N 240.347 1.407 0 50 BDAA CCCCc1c(C)nc(N(C)C)[nH]c1=O 17061406 CJHXCRMKMMBYJQ-UHFFFAOYSA-N 209.293 1.487 0 50 BDAA in-vitro CC(=O)c1ccc(OCCN2CCOCC2)cc1 19840706 FOMSTKPBNYIWRM-UHFFFAOYSA-N 249.310 1.600 0 50 BDAA COc1ccc(CN2CN=C(S)NC2)cc1 19890862 QEPICTQOVQEFMN-UHFFFAOYSA-N 237.328 1.301 0 50 BDAA Cc1c(C(=O)N[C@]23CCC[C@H]2OCC3)ccn1C 872279799 IFINJCUVSCCCES-OCCSQVGLSA-N 248.326 1.775 0 50 BDAA NS(=O)(=O)c1c(F)cc(Cl)cc1F 40571925 DLTFFZDYJWWDOM-UHFFFAOYSA-N 227.619 1.266 0 50 BDAA CC(C)(C)CCC(=O)NCCc1cnn[nH]1 426497042 AQSYDSHPXRMYRX-UHFFFAOYSA-N 224.308 1.290 0 50 BDAA N[C@@H](C(=O)Nc1ccccc1F)C1CCC1 335051554 ROGAHUYKJITEAU-LLVKDONJSA-N 222.263 1.892 0 50 BDAA Cc1ccnc(N2C(=O)c3cccnc3C2=O)c1 108922 MVYDEQALXILZRT-UHFFFAOYSA-N 239.234 1.586 0 50 BDAA CC(C)CNS(=O)(=O)c1ccccc1 29391 XRTYMJYAOZHUHI-UHFFFAOYSA-N 213.302 1.621 0 50 BDAA CC1(C)Oc2ccc3ccc(=O)oc3c2C[C@H]1O 225579 UJSHBYQGQRPVNO-LLVKDONJSA-N 246.262 1.867 0 50 BDAA biogenic,in-vitro CC[C@@H](C)OC(=O)Cn1c(=O)oc2ccccc21 405481 UKSZSYWUTNUTDM-SECBINFHSA-N 249.266 1.936 0 50 BDAA CS(=O)(=O)NCc1ccccc1Cl 479671 XRNABENQKVSTEJ-UHFFFAOYSA-N 219.693 1.389 0 50 BDAA O=C(Nc1nccs1)c1ccn(C(F)F)n1 2776638 XOBYBODWALBHLZ-UHFFFAOYSA-N 244.226 1.987 0 50 BDAA Nc1cc(Br)cc(F)c1C(=O)O 117854992 VWMWKITYXSGIIM-UHFFFAOYSA-N 234.024 1.869 0 50 BDAA Cc1cc(C)nc(NC[C@@](C)(O)C2CC2)n1 309284022 OBFISNFMRWFTRR-GFCCVEGCSA-N 221.304 1.666 0 50 BDAA Cc1cc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)no1 100620802 VUIUWTHYORELHD-UUTMEEIUSA-N 246.266 1.519 0 50 BDAA CN(C)C(=O)c1cnc(Br)s1 114923018 GGHZRPQQOGOHIC-UHFFFAOYSA-N 235.106 1.607 0 50 BDAA COc1cc(N2CC[C@@H](N)[C@@H](F)C2)ccc1N 114003458 CVDXHDWVHRKADF-VHSXEESVSA-N 239.294 1.153 0 50 BDAA CC[C@H]1CNS(=O)(=O)c2ccccc21 306701834 LNHDHIMOEVCLHM-QMMMGPOBSA-N 211.286 1.472 0 50 BDAA COCCCn1ccnc1-c1cnc(OC)nc1 67884365 UYZVEUSXEZWTAH-UHFFFAOYSA-N 248.286 1.385 0 50 BDAA CSc1nc(Cl)c2c(n1)CCNC2 35269981 WOKOJJXVQQKKEU-UHFFFAOYSA-N 215.709 1.498 0 50 BDAA CN(CCCO)C(=O)c1ccc(Cl)cc1F 242389592 ZYPXJZCRQNHEJE-UHFFFAOYSA-N 245.681 1.934 0 50 BDAA N[C@H]1C[C@H](NCCn2ccnc2)c2ccccc21 132045428 RXJQXGXXNHKQFH-KBPBESRZSA-N 242.326 1.618 0 50 BDAA Cc1cc(O)c(Br)c(=O)[nH]1 238464910 JUZXRPAIABIQNN-UHFFFAOYSA-N 204.023 1.151 0 50 BDAA CN(Cc1nccn1C1CC1)CC1(C)COC1 244874162 WVSFGMARMNOBLI-UHFFFAOYSA-N 235.331 1.686 0 50 BDAA OCCC1[C@@H]2C=C[C@@H]3C(CCO)[C@H]4C=C[C@@H]1[C@H]4[C@@H]23 247766107 KXACOQZUVIVRIM-JNLLJARDSA-N 246.350 1.848 0 50 BDAA CC(C)C[C@@H](CO)N(C)C(=O)c1cc[nH]c1 184546788 SOLSAQRGQSTXHW-NSHDSACASA-N 224.304 1.494 0 50 BDAA CC(C)CS(=O)(=O)N[C@@H]1CCC[C@H]1N(C)C 821387193 KBKFNPCYRPMXTH-GHMZBOCLSA-N 248.392 1.045 0 50 BDAA FC(F)(F)Cn1ncnc1C[C@@H]1CCCOC1 825691973 YODSIHMZKDQVAR-QMMMGPOBSA-N 249.236 1.810 0 50 BDAA C=CC(=O)NC[C@](C)(O)c1ccc(C)o1 585086865 GXIBOACDRVKVGE-NSHDSACASA-N 209.245 1.098 0 50 BDAA CC(C)[C@H](CNc1nccc(N)n1)N1CCCC1 1529195410 KNYMQVIJAYAQKF-NSHDSACASA-N 249.362 1.591 0 50 BDAA COc1ccc2c(c1)CCOC21CCNCC1 1800410598 WTSMKPBLWOUKQO-UHFFFAOYSA-N 233.311 1.847 0 50 BDAA CS[C@@H](CO)[C@@H](C)Nc1ccc(C)nn1 228322066 NKVKQGLUVQKTBB-BDAKNGLRSA-N 227.333 1.309 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2C[C@]2(CO)C1 103529540 BTWDGFQQIGGAPU-LDYMZIIASA-N 213.277 1.236 0 50 BDAA in-vitro O=C(O)c1c[nH]c2c(F)cccc2c1=O 4136850 IZUDOGPKKWBGKI-UHFFFAOYSA-N 207.160 1.365 0 50 BDAA in-vitro COC(=O)[C@@H]1CCN[C@H](c2ccccc2)C1 8700049 HJYDTRNWYSGYKS-NEPJUHHUSA-N 219.284 1.900 0 50 BDAA in-vitro Cc1noc(Cc2ccc(C)c(O)c2)n1 131987198 FDVYBIFEOMEWBB-UHFFFAOYSA-N 204.229 1.983 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@H]2[C@H](CO)CC[C@H]2C1 250589250 JFAKHELXPGAHHG-DCAQKATOSA-N 241.331 1.872 0 50 BDAA CC[C@@]1(C(=O)NC[C@H](C)SC)CCNC1 122372696 JJQFPSZRFOBAOO-GXSJLCMTSA-N 230.377 1.244 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2CCN[C@H]2C1 30678156 NYGXZCRPVBPJTA-BDAKNGLRSA-N 212.293 1.215 0 50 BDAA in-vitro COc1ccc(CC(=O)O)c(F)c1F 12359189 BURJSULJPCCRLL-UHFFFAOYSA-N 202.156 1.601 0 50 BDAA Brc1ccc(-c2nnn[nH]2)nc1 16697079 LBDJSOHAVRCQPD-UHFFFAOYSA-N 226.037 1.024 0 50 BDAA CNC(=O)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1 19421225 AFIWRTIXNJHJNT-SECBINFHSA-N 242.319 1.380 0 50 BDAA CCOC(=O)CSc1cnc(N)s1 19504422 QRIYTBYTQBRMNL-UHFFFAOYSA-N 218.303 1.381 0 50 BDAA CN(C)c1nc(N)nc(CSCC2CC2)n1 125122871 YITZBERPJJYSAZ-UHFFFAOYSA-N 239.348 1.163 0 50 BDAA Nc1ccc(S(=O)(=O)N2CCCC2)cc1 128956 JTIWXDLCUZTDFM-UHFFFAOYSA-N 226.301 1.053 0 50 BDAA in-vitro C[C@H](NC(=O)CO[C@H]1CCC[C@@H](C)C1)C(=O)O 237422019 VQEPAFVKPQSPLT-UTLUCORTSA-N 243.303 1.171 0 50 BDAA CCNC(=O)c1ccc(Br)nc1 21982062 YZKAGMRJEOWXIP-UHFFFAOYSA-N 229.077 1.594 0 50 BDAA in-vitro NCCCc1c(-c2ccccc2)n[nH]c1O 34792272 ZAVHCMQHEROZAS-UHFFFAOYSA-N 217.272 1.674 0 50 BDAA in-vitro O=C(O)C1([S@@](=O)c2ccccc2)CCC1 1857787027 YPCHIJNULTUWQB-HNNXBMFYSA-N 224.281 1.802 0 50 BDAA Cc1ccccc1[C@H]1CN(CCC(=O)O)CCO1 237677379 NTFMFLYZKMBFBQ-CYBMUJFWSA-N 249.310 1.843 0 50 BDAA Cc1[nH]nc2c(N3CC(C)(C4CC4)C3)ncnc12 2325789677 FKHJNPYQWJRPGE-UHFFFAOYSA-N 243.314 1.898 0 50 BDAA CC(C)(C)[C@@]1(O)C(=O)Nc2ccccc21 93578 YVRLLSFRVQVLLQ-LBPRGKRZSA-N 205.257 1.872 0 50 BDAA COc1cc(OC)cc(C(=O)N2CCCC2)c1 326862 TYEMVCKMUXHGJT-UHFFFAOYSA-N 235.283 1.940 0 50 BDAA CCc1nnc(NC(=O)c2ccnn2C)s1 6741773 ZOJXBTJANFNYKR-UHFFFAOYSA-N 237.288 1.086 0 50 BDAA CCOC(=O)c1cnc(C(C)(C)C)[nH]c1=O 8584489 OQLSWTMZKUYDEI-UHFFFAOYSA-N 224.260 1.244 0 50 BDAA C[C@H](O)[C@H]1CCN(c2ccnc(Cl)c2)C1 227309327 IAUFALURVNOCDT-IUCAKERBSA-N 226.707 1.942 0 50 BDAA CCCc1nnc(N(C)C[C@H]2CCOC2)s1 301662865 KLZBTOLOCYMCRG-SECBINFHSA-N 241.360 1.963 0 50 BDAA CCCN(CC(F)F)C(=O)Cc1nnc(C)o1 330513204 SXRSQFCKYIPJOP-UHFFFAOYSA-N 247.245 1.424 0 50 BDAA O=C(O)[C@@H]1CCCCN1C(=O)C1[C@H]2CCC[C@H]12 128172725 LHTRFIWQVCUUFU-GUBZILKMSA-N 237.299 1.498 0 50 BDAA CC[C@H](NC(=O)c1c[nH]nn1)c1ccncc1 124593104 SKXUQSGZILIUAN-VIFPVBQESA-N 231.259 1.081 0 50 BDAA O=C1NC[C@@H](c2ccccc2)C12CCNCC2 39271130 HQXCWUWCXHNQKU-LBPRGKRZSA-N 230.311 1.270 0 50 BDAA in-vitro Cc1ncc(C(=O)N[C@H]2CC[C@H](F)C2)[nH]1 334503303 VUKZIUFAKIAFFK-YUMQZZPRSA-N 211.240 1.339 0 50 BDAA O=C(Cc1cccc(O)c1)NCC1CCNCC1 42417796 FLSYJKWBXLFRIW-UHFFFAOYSA-N 248.326 1.051 0 50 BDAA O=C(c1cc(O)cc(F)c1)N1CCOCC1 222209372 QKJGOHIJTUXQAB-UHFFFAOYSA-N 225.219 1.004 0 50 BDAA Cc1cc(C[C@H](C)NC(=O)N2CCCC2)n[nH]1 134419198 OMOBRFPRJVZTDM-VIFPVBQESA-N 236.319 1.455 0 50 BDAA COC(=O)CCNc1cc(Cl)ccc1N 228407704 XBHXCFJKVRGMKT-UHFFFAOYSA-N 228.679 1.897 0 50 BDAA OCCc1ncnn1Cc1cccc(Cl)c1 91846922 PQDQEQRPLYUTRM-UHFFFAOYSA-N 237.690 1.515 0 50 BDAA CC(C)=CC(=O)N1C[C@H](C(C)C)[C@@H](N(C)C)C1 91624593 JHBTUAZMXCPNHB-OLZOCXBDSA-N 238.375 1.997 0 50 BDAA Cc1n[nH]c(CN(C)CCc2c(C)n[nH]c2C)n1 243893440 AREUOPGYCXCFJD-UHFFFAOYSA-N 248.334 1.128 0 50 BDAA C[C@@]1(F)CNCCN(Cc2ccccc2)C1 220405343 NBJLVYPITDNVHA-CYBMUJFWSA-N 222.307 1.820 0 50 BDAA C[C@]1(CO)CCC[C@@H]1NC(=O)[C@@H]1[C@H]2CCC[C@H]21 358090860 AFDISFIJBRZBOF-SVPLCASGSA-N 237.343 1.700 0 50 BDAA Cn1c(=O)cc(O)c2cc(Cl)ncc21 261507201 GKRYFSMDCSGVIG-UHFFFAOYSA-N 210.620 1.293 0 50 BDAA C[C@@H](CNC(=O)c1ccccc1F)CN(C)C 2873011 LXBMWURLUPMJAG-JTQLQIEISA-N 238.306 1.753 0 50 BDAA CONC(=O)c1cc2ccccc2oc1=O 16552284 YEXFCQYMAYIJDG-UHFFFAOYSA-N 219.196 1.084 0 50 BDAA Cc1ncc(C(C)C)c(NCc2nc(O)n[nH]2)n1 952979881 PTUQPIPVPWMSMX-UHFFFAOYSA-N 248.290 1.344 0 50 BDAA CCc1n[nH]c(NC(=O)[C@H]2CCCO[C@@H]2C)n1 189456590 JOIMJFRHKSLFKD-SFYZADRCSA-N 238.291 1.121 0 50 BDAA C[C@@H](Nc1ncnc2c1CCC2)c1ncccn1 1615606216 SJZLHYZGQMRPMS-SECBINFHSA-N 241.298 1.928 0 50 BDAA CC1(C)C=CCN1C(=O)c1c[nH]c(=N)s1 1875280341 UVWFZOIZEISGPY-UHFFFAOYSA-N 223.301 1.346 0 50 BDAA CC(C)COC(=O)Cn1c(=O)oc2ccccc21 389885 CMFSKXYSBLQHKF-UHFFFAOYSA-N 249.266 1.794 0 50 BDAA Cc1cc(CC(=O)N2C[C@H](C)CO2)cc(C)n1 1857693518 AKEVSGJNHNSMNY-VIFPVBQESA-N 234.299 1.651 0 50 BDAA O=C(O)COCc1nc2ccccc2[nH]1 70243 QQCDVGPTWGIYAK-UHFFFAOYSA-N 206.201 1.164 0 50 BDAA in-vitro CCN(Cc1ccccc1)C(=O)COC 318376 LASAJWYNZGVXGI-UHFFFAOYSA-N 207.273 1.682 0 50 BDAA CCOC(=O)c1cnc(Cl)nc1Cl 5858384 SRJBDGLSCPDXBL-UHFFFAOYSA-N 221.043 1.960 0 50 BDAA in-vitro C[C@H](NC(=O)c1ccc[nH]1)C(C)(F)F 335470778 LPCWVROLSHPOIE-LURJTMIESA-N 202.204 1.788 0 50 BDAA O=c1[nH]c2c(Br)cccc2c(=O)o1 12650670 YRJWMRDVBYWGKK-UHFFFAOYSA-N 242.028 1.244 0 50 BDAA in-vitro C[C@H]1C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1 15442582 MXKSXPYZNXUHEZ-YUMQZZPRSA-N 229.276 1.717 0 50 BDAA in-vitro COC(=O)c1ccc(N(C)C)cc1OC 15446170 OEFMHCGYQLYADE-UHFFFAOYSA-N 209.245 1.548 0 50 BDAA in-vitro CCOP(=O)(OCC)[C@@H](OC)C(=O)OC 4825725 ORDHSXIQNXYWNF-MRVPVSSYSA-N 240.192 1.398 0 50 BDAA in-vitro COC(=O)c1cnc(Br)c(C)n1 149867367 JQSCMRUAOPYORA-UHFFFAOYSA-N 231.049 1.334 0 50 BDAA C[C@@H](NC=O)c1ccc2c(c1)OCCO2 5101165 PVYKBKVVMCMWRV-MRVPVSSYSA-N 207.229 1.265 0 50 BDAA Cc1ncoc1C(=O)NCc1nccs1 19594711 VSRDFKUTXSEYNO-UHFFFAOYSA-N 223.257 1.370 0 50 BDAA Cc1cccc([C@@H](C)N[C@@H](C)C(N)=O)c1C 164526634 LSKBJDNBEMCFGI-MNOVXSKESA-N 220.316 1.828 0 50 BDAA Cn1nc(-c2ccccc2)cc1C(=O)O 5177726 RTBQZMPYPFQBHA-UHFFFAOYSA-N 202.213 1.785 0 50 BDAA in-vitro OCC(O)(c1ccccc1)c1ccccc1 395018 UBYFOQCYKRXTMK-UHFFFAOYSA-N 214.264 1.915 0 50 BDAA in-vitro C[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)O 3865910 SSHYAHPMLSAGGG-ZCFIWIBFSA-N 227.647 1.543 0 50 BDAA in-vitro C[C@H](ONC(=O)Cn1cccn1)c1ccncc1 1875298397 ZGHOUFDIZWSJHD-JTQLQIEISA-N 246.270 1.087 0 50 BDAA CN(C)CCN(C)Cc1ccc2c(c1)OCO2 22455105 MWTMSSKNLUXCLB-UHFFFAOYSA-N 236.315 1.409 0 50 BDAA CCSC[C@H](C)NCC1(O)CCN(C)CC1 670450629 AOUSWDNRUDTJIG-NSHDSACASA-N 246.420 1.174 0 50 BDAA Cc1ccccc1C(=O)NCCN(C)C 178491 RBZNSASRYQLADT-UHFFFAOYSA-N 206.289 1.286 0 50 BDAA CC(=O)Nc1cccc(Cn2cccn2)c1 1052095 AXFVGROBGIEUAT-UHFFFAOYSA-N 215.256 1.890 0 50 BDAA Cc1ccc(NC(=O)C(=O)N2CCCCC2)cc1 2959917 APTWSHVQKLQTHX-UHFFFAOYSA-N 246.310 1.946 0 50 BDAA COC(=O)c1cc(C)cnc1Br 4105348 XSYQCMMZAQCJKA-UHFFFAOYSA-N 230.061 1.939 0 50 BDAA CC(C)n1cnc(C(=O)OC[C@@H]2CCOC2)c1 225840369 HBXLADXKPZUWMC-SNVBAGLBSA-N 238.287 1.657 0 50 BDAA CC[S@](=O)Cc1ccccc1OC(=O)NC 25725630 OMOLDRXZKFFGJI-MRXNPFEDSA-N 241.312 1.673 0 50 BDAA endogenous,in-man COCCNC(=O)N1CCCC[C@H]1C 9875666 KEKONLBIASUBDJ-SECBINFHSA-N 200.282 1.217 0 50 BDAA COC1CCC(NC[C@@]2(O)CCO[C@H]2C)CC1 228061756 LWIHUVKEOAUZJB-WTIISPKJSA-N 243.347 1.074 0 50 BDAA COc1c(N)cc(C(=O)O)cc1Br 20227869 RSTUHZJDZANQID-UHFFFAOYSA-N 246.060 1.738 0 50 BDAA COC[C@@H](c1ccccn1)N(C)Cc1ncc[nH]1 65387384 RMMAAZPDUPRFHS-LBPRGKRZSA-N 246.314 1.624 0 50 BDAA OC1CCN(C2Cc3ccccc3C2)CC1 23282785 LDKZBNVNFNFMKR-UHFFFAOYSA-N 217.312 1.611 0 50 BDAA CN1Cc2cc(Br)ccc2CC1=O 66054644 RCPDCQDJDZSIOE-UHFFFAOYSA-N 240.100 1.964 0 50 BDAA C[C@@H](C(=O)N(C)CCC(C)(C)O)N1CCCC1 67818017 KEQZUTLFXUZMLM-NSHDSACASA-N 242.363 1.090 0 50 BDAA Cc1cc(=O)oc2cc3c(cc12)CCC(=O)O3 35686278 ZDEIKWVNFCITJK-UHFFFAOYSA-N 230.219 1.953 0 50 BDAA O=Cc1cc(-c2cccc(=O)[nH]2)cs1 65339044 JLVXHACLEYZJDV-UHFFFAOYSA-N 205.238 1.916 0 50 BDAA COC(=O)Cn1c(C)cc(=O)c2cc(F)ccc21 32647049 IMLWNTVALCHHAA-UHFFFAOYSA-N 249.241 1.622 0 50 BDAA CCOC(=O)Cc1cn2ccc(F)cc2n1 219833049 PIZUPSPYZLASFO-UHFFFAOYSA-N 222.219 1.579 0 50 BDAA Cc1cc(C(=O)N[C@H]2C[C@@](C)(O)C2)ns1 333091378 AZQOMVZUKMTMSS-WKFQBHICSA-N 226.301 1.095 0 50 BDAA CCC(=O)N[C@H](C)COc1ccccc1OC 71385276 BIHDHLRNVLPGIS-SNVBAGLBSA-N 237.299 1.989 0 50 BDAA C[C@@H]1CN(C)c2ccccc2CN1C(=O)CCN 237498601 BACJQQDMYBUPCD-LLVKDONJSA-N 247.342 1.202 0 50 BDAA CCN(C(=O)C1CC(F)(F)C1)C1COC1 334667728 NUVUIGJFIMWJIG-UHFFFAOYSA-N 219.231 1.279 0 50 BDAA C[C@@H]1C[C@H](C(=O)N2CC(OC(F)F)C2)CCO1 335676377 APXWMCFCYYXCKD-HTQZYQBOSA-N 249.257 1.252 0 50 BDAA Cc1ccoc1C(=O)N1CCCn2cncc2C1 72159079 XORJNDBGLRLTOW-UHFFFAOYSA-N 245.282 1.831 0 50 BDAA CCOC(=O)c1csc(CN2CCCC2)n1 45206594 SZXQYJKHFKJVLY-UHFFFAOYSA-N 240.328 1.916 0 50 BDAA O=C(O)C1(CC2CC2)CCS(=O)(=O)CC1 255190632 YKYAKJXDJJXVRO-UHFFFAOYSA-N 232.301 1.066 0 50 BDAA CN(CCCCC(=O)O)C(=O)C1=CCOCC1 2325775178 HMJCWHCLRGAFQK-UHFFFAOYSA-N 241.287 1.046 0 50 BDAA O=C1[C@@H]2[C@@H](C(=O)N1CC(F)(F)F)[C@H]1C=C[C@H]2C1 238950848 ZYKSWMJWBIPIOQ-XAMCCFCMSA-N 245.200 1.356 0 50 BDAA Cc1ncc(C(C)C)c(N2CCCNC(=O)C2)n1 670473730 OBNANISVKKGVDD-UHFFFAOYSA-N 248.330 1.235 0 50 BDAA COc1ccccc1[C@H]1CNC[C@@H]1C(=O)O 56958478 RXEAROWKSOELNY-ZJUUUORDSA-N 221.256 1.083 0 50 BDAA in-vitro Cc1ccc2n[nH]cc2c1[C@@H]1CNC[C@H](CN)C1 757216147 YBEQNHUUCFGELZ-QWRGUYRKSA-N 244.342 1.523 0 50 BDAA CC(C)(C)OC(=O)N[C@H]1C[C@@H]2CC[C@H](C1)N2 100013529 UUHPKKKRSZBQIG-ILWJIGKKSA-N 226.320 1.794 0 50 BDAA in-vitro CCCN1CCCN(C(=O)CC2CC2)CC1=O 195577758 MPTIWJYSRSGPDS-UHFFFAOYSA-N 238.331 1.257 0 50 BDAA Cc1occc1CN[C@@H]1CCC[C@@H]1C(=O)O 901486145 WWOGPZZEGCDNQP-WDEREUQCSA-N 223.272 1.931 0 50 BDAA CCc1ccc(NC2=NCC(=O)N2)cc1 1615057336 SCPOSCFUSQAWRA-UHFFFAOYSA-N 203.245 1.147 0 50 BDAA c1cc2c(cc1[C@@H]1[N@@]3CCC[N@@]13)OCO2 1857525454 FPJQMANNPPUASE-XYYAHUGASA-N 204.229 1.350 0 50 BDAA CN1CCC(O)(c2ccc(Cl)nc2)CC1 27657092 VFEQGPWOWNVVQB-UHFFFAOYSA-N 226.707 1.648 0 50 BDAA in-vitro COC(=O)c1ccc(OC)c(OC)c1OC 34194203 WYUKTYILRUMKBX-UHFFFAOYSA-N 226.228 1.499 0 50 BDAA in-vitro O=C(NCCCN1CCCC1=O)C1CCCC1 12343479 QFGROGORWSPXOR-UHFFFAOYSA-N 238.331 1.305 0 50 BDAA O=S1(=O)C=C[C@@H]2ON=C(c3ccccc3)[C@@H]21 16623493 KEHYHECISFPVOO-GXSJLCMTSA-N 235.264 1.100 0 50 BDAA Cc1ccc(C)c(NC(=S)NCCO)c1 17744388 YACLZAOPRGVZOK-UHFFFAOYSA-N 224.329 1.582 0 50 BDAA Cc1cc(C)nc(N2N=C3CCCC[C@@H]3C2=O)n1 18240671 WSSNBUWRKWWQGX-JTQLQIEISA-N 244.298 1.986 0 50 BDAA CC(C)C[C@H](N)c1nnc2ccccn12 19480746 STGGMMMPXMVMBT-VIFPVBQESA-N 204.277 1.775 0 50 BDAA NCCc1nc2c(Br)cccc2[nH]1 204980184 UOTQOYUBCRMCPK-UHFFFAOYSA-N 240.104 1.827 0 50 BDAA CC(=O)Oc1cccc(/C=C\C(=O)O)c1 4578055 LSZKRNUEKNCZIE-WAYWQWQTSA-N 206.197 1.710 0 50 BDAA CCOC(=O)CNCc1ccc(C)cc1 1731122 QZLMPLDNZZQWOX-UHFFFAOYSA-N 207.273 1.648 0 50 BDAA in-vitro Cc1cc(N)n(-c2cccc(C(=O)O)c2)n1 32919409 WYIPQANVZXIEJJ-UHFFFAOYSA-N 217.228 1.461 0 50 BDAA in-vitro COc1cc(CN2CCCc3c2n[nH]c3C)on1 934312926 QTIUCSBLRYNRIZ-UHFFFAOYSA-N 248.286 1.668 0 50 BDAA C[C@@H](F)CCNC(=O)N1C[C@H]2C[C@H]2C1 889098000 GCZMHTUTQJQZEY-HLTSFMKQSA-N 200.257 1.396 0 50 BDAA COC(=O)C[C@@H]1CC[C@H]2CNCC[C@H]2C1 1772715756 IRBTUUJBMFJTNG-VWYCJHECSA-N 211.305 1.575 0 50 BDAA C/C(=C\C(=O)OCc1cn(C)nn1)C(C)C 1775987103 TXCXWBGHIUARLX-WEVVVXLNSA-N 223.276 1.461 0 50 BDAA C=CC(=O)N1CC[C@H](CO)[C@@H](c2ccccc2)C1 1776004923 RWHDYPJFXLWYFM-ZIAGYGMSSA-N 245.322 1.797 0 50 BDAA Cc1n[nH]cc1CN(C)C(=O)c1cncc(F)c1 584892532 MRDKBCXDUVIEIR-UHFFFAOYSA-N 248.261 1.524 0 50 BDAA COCc1nc(-c2ccc(N)cc2)nn1C 2100483449 VEMWQWIFZPCXQR-UHFFFAOYSA-N 218.260 1.211 0 50 BDAA CC(C)[C@@H](CO)NC(=O)Oc1ccccc1 212986 CZHJJNISERSIIQ-LLVKDONJSA-N 223.272 1.792 0 50 BDAA NCc1cccc(I)c1 388032 LQLOGZQVKUNBRX-UHFFFAOYSA-N 233.052 1.750 0 50 BDAA COC(=O)C[C@H]1C[C@H](C(=O)OC)C1(C)C 394583 RFRMLUSQJNLFME-HTQZYQBOSA-N 214.261 1.385 0 50 BDAA Cc1cc(Cl)ccc1OCCCNCCO 2930841 HRGJGWBPNFSFCY-UHFFFAOYSA-N 243.734 1.999 0 50 BDAA CC1(C(=O)N[C@H]2c3ccccc3C[C@@H]2O)CC1 133390196 OPQKCRVRBLLJBC-RYUDHWBXSA-N 231.295 1.561 0 50 BDAA COC(=O)c1c(C)[nH]c(C(=O)N(C)C)c1C 8705639 MCDIXQBVJAFUQZ-UHFFFAOYSA-N 224.260 1.120 0 50 BDAA C[C@H](CN1CCC[C@@H](C(N)=O)C1)c1ccccc1 13771974 COBNTSYACIFRCW-TZMCWYRMSA-N 246.354 1.987 0 50 BDAA O=C(O)c1csc(CN2CCCCC2)n1 20438910 LHXYAUFAFIOKKD-UHFFFAOYSA-N 226.301 1.827 0 50 BDAA CCN(CC1CCOCC1)[C@H]1CCCNC1 67758980 XZTZYCWJCCPVGZ-ZDUSSCGKSA-N 226.364 1.487 0 50 BDAA C[C@H](NC(=O)c1cccc2c1ccn2C)C(=O)O 217602624 ICXLQZOMVSVDFB-QMMMGPOBSA-N 246.266 1.381 0 50 BDAA biogenic C[C@@H]1CC[C@@H](NCCN2CCOCC2)C1 22455234 HAFDVCGIMRQIPE-VXGBXAGGSA-N 212.337 1.097 0 50 BDAA CC(C)c1cc(C(=O)N[C@H]2CC[C@H]2N)on1 72150873 VOFQWCDUIDJYAT-SFYZADRCSA-N 223.276 1.018 0 50 BDAA Cn1nccc1C(=O)N1CCC[C@@H]1c1ncc[nH]1 335812133 WBCFALBAQMMFIW-SECBINFHSA-N 245.286 1.121 0 50 BDAA CCCNc1ccc(C(=O)OC)cc1N 39087038 ICPJPXAGTCJEDK-UHFFFAOYSA-N 208.261 1.877 0 50 BDAA in-vitro O=C([C@@H]1C[C@]12CCOC2)N1CCCc2n[nH]cc21 336546973 SJEAEBCUMHPWMA-ZANVPECISA-N 247.298 1.116 0 50 BDAA Cn1ccc(CN2CCOc3cc(F)ccc32)n1 241231104 KSAUFCCOWAASFW-UHFFFAOYSA-N 247.273 1.958 0 50 BDAA NC(=O)[C@@H]1C[C@@H](F)CN1Cc1cccs1 284632363 LUXWVLGBEWLMPR-APPZFPTMSA-N 228.292 1.146 0 50 BDAA CCOC(=O)CCNC(=O)c1cccc(O)c1 41681394 PCSIDEKHPHIRCJ-UHFFFAOYSA-N 237.255 1.075 0 50 BDAA COc1ccc2[nH]c(C(F)(F)F)cc(=O)c2n1 149917193 IRUQDJGDRZKDGI-UHFFFAOYSA-N 244.172 1.951 0 50 BDAA CC(C)NC(=O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O 232670765 DNUNLKDCYJHEFL-AATLWQCWSA-N 223.272 1.034 0 50 BDAA Cn1nc(C(F)(F)F)nc1Br 95496203 ICJZTZADIAJBQD-UHFFFAOYSA-N 229.987 1.596 0 50 BDAA in-vitro Cc1cc(CNC(=O)[C@H](C)N2CCCC2)ccn1 244626643 FPRKQTLXCAQSRZ-LBPRGKRZSA-N 247.342 1.491 0 50 BDAA N[C@H]1CC12CN(C(=O)OCc1ccccc1)C2 255187159 BOVLHBOVUMCVOW-NSHDSACASA-N 232.283 1.356 0 50 BDAA C[C@H]1CN(CCc2cn[nH]c2)CCC1(F)F 297611711 KRUHEESWMWOJQO-VIFPVBQESA-N 229.274 1.929 0 50 BDAA CN(C/C=C/c1ccccc1)C(=O)[C@@H]1C=CCN1 534588346 PVTYTVDCYYNJGG-MRZGDXHCSA-N 242.322 1.686 0 50 BDAA Cc1ccc2c(c1)[C@H](C)CN[C@@H]2C(=O)O 395368154 JJJBYLYEOSOSDJ-KCJUWKMLSA-N 205.257 1.827 0 50 BDAA biogenic COc1ccccc1Cn1nnc(C2CC2)n1 268375222 IHYROMWLQFOEPF-UHFFFAOYSA-N 230.271 1.607 0 50 BDAA CCOC(=O)c1cn2cccc(F)c2n1 82695343 CRHIHOAPJLWZFT-UHFFFAOYSA-N 208.192 1.650 0 50 BDAA in-vitro NC(=O)N1CCO[C@H](c2ccccc2F)C1 171285708 MDODACDQPAZPQA-JTQLQIEISA-N 224.235 1.278 0 50 BDAA C[C@H](C(=O)N1C[C@H](C)[C@@](C)(C(=O)O)C1)C1CC1 710218603 XGKGKGICRYMVIL-RVBZMBCESA-N 239.315 1.602 0 50 BDAA C=CC(=O)N[C@@H](C)CC(=O)c1ccccc1 196248159 SQTSCOMMWOJGNX-JTQLQIEISA-N 217.268 1.950 0 50 BDAA C[C@H](CNC(=O)c1ncc[nH]1)Oc1ccccc1 1465198042 GNDSUQUCQWJMMO-SNVBAGLBSA-N 245.282 1.607 0 50 BDAA NNc1nc2cc(F)ccc2n2cccc12 217477457 RVDAWHFXIFCICX-UHFFFAOYSA-N 216.219 1.912 0 50 BDAA O=C(O)c1ccccc1Cn1cncn1 4384470 KPKNLIVZZRDKGI-UHFFFAOYSA-N 203.201 1.025 0 50 BDAA in-vitro NS(=O)(=O)c1cccc(Cl)c1Cl 7212834 QJARBNAXWFCCKX-UHFFFAOYSA-N 226.084 1.641 0 50 BDAA in-vitro CCc1ccccc1OCC(=O)N1CC[C@@H](N)C1 237033434 RMOOQNAZSZIMCY-GFCCVEGCSA-N 248.326 1.187 0 50 BDAA Cc1ocnc1CNC(=O)[C@H]1CC1(C)C 134422505 SOISWQDOYDPLCM-MRVPVSSYSA-N 208.261 1.645 0 50 BDAA COC(=O)C1=CCN(Cc2ccccc2)C1 26895069 KRKHGZZFPSTQSW-UHFFFAOYSA-N 217.268 1.602 0 50 BDAA in-vitro O=C(c1n[nH]c2c1CCC2)N1CCC2(CC1)CC2 377593525 PVRLNOOMSXOOBT-UHFFFAOYSA-N 245.326 1.915 0 50 BDAA Cc1cc(OCC(=O)O)ccc1NC(=O)C1CC1 16626803 JINMVCGEDAZSRJ-UHFFFAOYSA-N 249.266 1.807 0 50 BDAA OCC1CCN(Cc2cccs2)CC1 12370795 KAZWOHUGLHRSDG-UHFFFAOYSA-N 211.330 1.952 0 50 BDAA in-vitro O=C(Nc1nnnn1C1CC1)C1CCC=CCC1 905845107 MVWYGOATMMVSGV-UHFFFAOYSA-N 247.302 1.693 0 50 BDAA CC(C)(C)[C@H]1COC(c2ncccn2)=N1 1857775588 BJVQEWQRCMCVLE-MRVPVSSYSA-N 205.261 1.668 0 50 BDAA CCCC1(CNC(=O)N[C@H]2CCOC2=O)CC1 888095737 UTDADAMDZKARIU-VIFPVBQESA-N 240.303 1.181 0 50 BDAA Cc1n[nH]cc1CNC(=O)[C@@H]1[C@@H](C)C1(F)F 335328578 XZWBYHQFPXXMCY-XRGYYRRGSA-N 229.230 1.236 0 50 BDAA Cc1nc(C2CCN([C@@H]3CCOC3)CC2)n[nH]1 825261530 DGPIOPVEWPSSPN-LLVKDONJSA-N 236.319 1.081 0 50 BDAA O=C(NC1CC1)N1CC[C@@H](Nc2ccccn2)C1 2325762486 IVQMVMXJXCNCCR-LLVKDONJSA-N 246.314 1.440 0 50 BDAA O=C(/C=C/c1cocn1)NCC1C[C@H]2C[C@@H]2C1 2325774126 CKLYMOOLKFVLGN-DQARTPSPSA-N 232.283 1.850 0 50 BDAA O=C(O)CCn1c(=O)oc2ccccc21 121380 BMLRDVCKJXMASM-UHFFFAOYSA-N 207.185 1.069 0 50 BDAA biogenic,in-vitro C[C@@H]1CN(C)c2ccccc2N(C)C1=O 173222 SANQWJYRNLJHJX-SECBINFHSA-N 204.273 1.735 0 50 BDAA CNC(=O)Oc1ccc2ncccc2c1 292798 VPSABYMJKPXZBK-UHFFFAOYSA-N 202.213 1.953 0 50 BDAA COc1ccc(C(C)=O)cc1N1C(=O)C=CC1=O 442046 NPHMOLLMXNVQAC-UHFFFAOYSA-N 245.234 1.327 0 50 BDAA CC(=O)Nc1nnc(-c2ccc(C)cc2)[nH]1 870129 KOECQFWEBIBVEN-UHFFFAOYSA-N 216.244 1.739 0 50 BDAA COc1c(F)cc(C(N)=O)cc1Cl 2527792 JIJWZMUJOLNVHC-UHFFFAOYSA-N 203.600 1.587 0 50 BDAA COC(=O)c1sc2c(c1N)CCCC2 2550639 WBBFZXDFNCRFGM-UHFFFAOYSA-N 211.286 1.996 0 50 BDAA COC(=O)C(=O)c1cn(C)c2ccccc12 2583622 SBHIWUQNUXJUMN-UHFFFAOYSA-N 217.224 1.534 0 50 BDAA CCOC(=O)COc1c(C=O)cccc1OC 2877331 RGWBICWDTDHCGS-UHFFFAOYSA-N 238.239 1.450 0 50 BDAA O=C1CO[C@@H](c2ccc(Cl)cc2)CN1 3883319 BCNWIRMTWXDCOC-SECBINFHSA-N 211.648 1.528 0 50 BDAA Nc1ccccc1OCCN1CCCC1 4938430 JTDDQVZMAYCEPA-UHFFFAOYSA-N 206.289 1.743 0 50 BDAA COC[C@@H]1CN(c2nnc(C)o2)CC(C)(C)O1 343582397 MYLZSDPFNZBKPK-VIFPVBQESA-N 241.291 1.008 0 50 BDAA COc1c(CNCc2ccco2)c(C)nn1C 134089604 VTPSJGKABYKEDY-UHFFFAOYSA-N 235.287 1.620 0 50 BDAA CC[C@@H](N=c1ccc2nncn2[nH]1)[C@H]1CC1(C)C 418980573 AIIFRICSERRZBD-NXEZZACHSA-N 245.330 1.783 0 50 BDAA O=C1NC(=O)[C@@H](Cc2ccc(O)cc2)S1 26575566 NKOHRVBBQISBSB-MRVPVSSYSA-N 223.253 1.286 0 50 BDAA in-vitro COC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)[C@H]1C 307346925 XCIXLYKMSJVCGF-JGVFFNPUSA-N 229.276 1.415 0 50 BDAA C[C@@H]1OC=C[C@H](OC(=O)c2ccccc2)[C@H]1O 36373583 GBJURRADKKNLTR-DLOVCJGASA-N 234.251 1.505 0 50 BDAA Cc1cc(C)n(C[C@@H](C)n2cnnc2)n1 65464396 RGTAXHHJZZWSJP-SNVBAGLBSA-N 205.265 1.353 0 50 BDAA Cn1ccc(NC(=O)c2ccc3c(c2)OCO3)n1 2800326 QCKVDLSKFNRVGN-UHFFFAOYSA-N 245.238 1.401 0 50 BDAA CC(C)OCC(=O)N1CCC[C@H](C)[C@H]1C(=O)O 232681581 MVHMGTCTCDGIDK-ONGXEEELSA-N 243.303 1.123 0 50 BDAA CC[C@H](NS(C)(=O)=O)c1ccc(OC)cc1 33359565 YJNAIAJNTFMVRR-NSHDSACASA-N 243.328 1.696 0 50 BDAA CCn1cc(CCN2CCOCC3(CC3)C2)cn1 253416878 HDSDRBFLQWEHRK-UHFFFAOYSA-N 249.358 1.558 0 50 BDAA NC1=NC(=O)[C@H](c2ccc(Cl)cc2)S1 34723372 PSLSOYALNTZJGK-ZETCQYMHSA-N 226.688 1.969 0 50 BDAA CO[C@H]1CCC[C@@H](OC(=O)c2cncn2C)C1 241132835 JMAYWURPANEJCS-VHSXEESVSA-N 238.287 1.535 0 50 BDAA COC[C@@H](O)CCNc1cccc(C)n1 158289065 DQUVJVJXNZSIHV-JTQLQIEISA-N 210.277 1.199 0 50 BDAA CC(C)(C)OC(=O)n1ccc2c1CCNC2 238853332 JCZQPEZOQJCUQR-UHFFFAOYSA-N 222.288 1.917 0 50 BDAA Cc1nn([C@H]2CCCCO2)c(C)c1C(=O)O 238856054 USWARDWJLFRKLM-SECBINFHSA-N 224.260 1.897 0 50 BDAA O=C1CN([C@@H]2CCOC2)CCN1c1ccccc1 334364686 NHZDXYNUSZRAGS-CYBMUJFWSA-N 246.310 1.124 0 50 BDAA NC(=O)c1ccc(F)cc1OC(F)F 238621948 NAHBNASOIGGTCR-UHFFFAOYSA-N 205.135 1.526 0 50 BDAA CC1(CNC(=O)OCc2ccccc2)CNC1 261508351 RNOCLBYYXWVXSC-UHFFFAOYSA-N 234.299 1.522 0 50 BDAA c1nc(NCc2cc[nH]n2)cc([C@@H]2CCOC2)n1 299782123 SIYDKJXBTOVBHW-SECBINFHSA-N 245.286 1.316 0 50 BDAA Cc1ccc2n[nH]cc2c1[C@H]1CC[C@H](CN)CN1 757211102 JDHDSVVUIAAFRE-ZWNOBZJWSA-N 244.342 1.871 0 50 BDAA C=CC(=O)N1CCC[C@H]1COC(C)(C)C 1346091326 VTQWPENEIWSDBH-JTQLQIEISA-N 211.305 1.979 0 50 BDAA CC(C)c1nccn1CCCN[C@H]1CCOC1 952966114 HTYRXULMOOCHQP-LBPRGKRZSA-N 237.347 1.775 0 50 BDAA COC(=O)c1ccc2c(c1)CCN[C@@H]2C 167809121 QBBRDNNWBVFOQZ-MRVPVSSYSA-N 205.257 1.680 0 50 BDAA Cc1ccc(C(=O)CC(=O)CCCO)cc1 100007890 CITBBIDGKBBHGV-UHFFFAOYSA-N 220.268 1.909 0 50 BDAA in-vitro O=C1[C@@H]2C[C@H]2C(=O)N1Cc1ccccc1 100004241 JEISWFNRNZRSHM-NXEZZACHSA-N 201.225 1.192 0 50 BDAA in-vitro COc1cc(-c2cccc(O)c2)ncn1 67804622 CHHXERNHSQRQCE-UHFFFAOYSA-N 202.213 1.858 0 50 BDAA c1cncc([C@@H]2CCCN2CCc2cnn[nH]2)c1 660136440 ACXDKEOLQIJWDO-ZDUSSCGKSA-N 243.314 1.579 0 50 BDAA COCC1CN(c2cc(C)nc(C)n2)C1 585092332 PYBOAMYDSDRSJH-UHFFFAOYSA-N 207.277 1.176 0 50 BDAA CCN1CCCC[C@@H]1CNc1ccnc(CO)c1 585092854 QNCFKMNHLYQWOM-CQSZACIVSA-N 249.358 1.860 0 50 BDAA Cn1ccnc1NC(=O)[C@@H]1CCOC(C)(C)C1 1182015661 PBCNYLNVULBJQO-SECBINFHSA-N 237.303 1.564 0 50 BDAA CCn1cc(NC(=O)N2CC3(CCCC3)C2)nn1 1857527669 DFBJEJMSYKEKLB-UHFFFAOYSA-N 249.318 1.706 0 50 BDAA O=C(/C=C/c1cccs1)N1CCOCC1 461223 KYCCUOPBWDJDOE-ONEGZZNKSA-N 223.297 1.620 0 50 BDAA C[C@H]1CN[C@H](C)C[C@]1(O)c1ccccc1 226731455 QBPQEQQKSQOQBI-DMDPSCGWSA-N 205.301 1.892 0 50 BDAA C=CC(=O)N1CCC(c2nnc3n2CCC3)CC1 848978945 CUKFFAZUVFGTIF-UHFFFAOYSA-N 246.314 1.116 0 50 BDAA CC(C)[C@H](C(=O)O)N1Cc2ccccc2C1=O 3884339 JULAETYRRYJIAR-LLVKDONJSA-N 233.267 1.752 0 50 BDAA in-vitro CCOc1ccc(C=O)cc1CN(C)C 6678074 HDDOOOGDGTZSAO-UHFFFAOYSA-N 207.273 1.959 0 50 BDAA in-vitro CCc1nc(C(=O)N(C)Cc2cnn(C)c2)co1 128487517 GOINKQWNNDLTQR-UHFFFAOYSA-N 248.286 1.243 0 50 BDAA CN(Cc1ncc[nH]1)c1ccc(F)cn1 334300374 UIKOIFHDCHLMBK-UHFFFAOYSA-N 206.224 1.580 0 50 BDAA O=C(CO)N[C@@H]1CCCc2c(F)cccc21 334525321 ILCBAXSLVXJTEN-LLVKDONJSA-N 223.247 1.312 0 50 BDAA C=CC(=O)N[C@@H](C)c1ccc(-n2ccnn2)cc1 1875366668 PPFYJXRZVHECIU-JTQLQIEISA-N 242.282 1.631 0 50 BDAA C[C@H](O)Cc1nnc(S)n1-c1ccccc1 5687680 VKWHGQNWCYOJIJ-QMMMGPOBSA-N 235.312 1.479 0 50 BDAA COc1ccccc1-c1nnc(CN)o1 11585629 VTEZMEODSJVCIX-UHFFFAOYSA-N 205.217 1.204 0 50 BDAA Cc1cccc(C[C@H]2SC(=N)NC2=O)c1 18209163 ZPMWRTDGIZIJSQ-SECBINFHSA-N 220.297 1.704 0 50 BDAA COc1ccccc1O[C@@H](C)C(=O)NC(C)C 8498304 ZAGOAHODZBMFLY-JTQLQIEISA-N 237.299 1.987 0 50 BDAA c1coc(Cn2ccnc2-c2cnc[nH]2)c1 1875250638 TVXXTWFCXKYMIQ-UHFFFAOYSA-N 214.228 1.915 0 50 BDAA Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 128944 ZTTBIWZAAMPNBE-UHFFFAOYSA-N 240.328 1.443 0 50 BDAA in-vitro O=C(Cc1ccc2c(c1)OCO2)N[C@@H]1C=CCC1 855425761 VUESPNOESQKXMR-LLVKDONJSA-N 245.278 1.793 0 50 BDAA COC(=O)c1cnc(N2CC[C@H]3CCC[C@H]32)nc1 408107223 MZXADTRIYISGSY-MWLCHTKSSA-N 247.298 1.642 0 50 BDAA COC(=O)c1nc(-c2ccccc2)oc1N(C)N 2050025048 QBHYTLZDELPKDG-UHFFFAOYSA-N 247.254 1.438 0 50 BDAA Cc1n[nH]c2cnc(C(=O)NCC3CCC3)cc12 2325772805 MOIGBMYPPAQOTF-UHFFFAOYSA-N 244.298 1.796 0 50 BDAA COCC(=O)N[C@@H](C)c1nc2ccccc2[nH]1 200915 PJVYEPKTCPHMAN-QMMMGPOBSA-N 233.271 1.387 0 50 BDAA COC[C@@H](C)NC1Cc2ccccc2C1 757839 FXLAETVLXIQJQA-SNVBAGLBSA-N 205.301 1.778 0 50 BDAA CC(C)(C)OC(=O)N1CCOC[C@H]1CC(=O)O 2527107 QVOPNRRQHPWQMF-MRVPVSSYSA-N 245.275 1.097 0 50 BDAA CCOCCCNC(=O)c1cccs1 2821601 JLFADXKQMZIROK-UHFFFAOYSA-N 213.302 1.905 0 50 BDAA c1cnc(NCc2ccc3c(c2)OCO3)nc1 22034718 NLQCIWGMJZOWQX-UHFFFAOYSA-N 229.239 1.817 0 50 BDAA Cn1c(=O)c(Cl)c(O)c2ccccc21 100165130 YTZGGKRLAQFFTL-UHFFFAOYSA-N 209.632 1.898 0 50 BDAA O=S(=O)(Cc1ccc(Cl)cc1)NC1CC1 9694929 LCKYEAYVKHEDCL-UHFFFAOYSA-N 245.731 1.922 0 50 BDAA CC(C)(C)OC(=O)N1CC(O)(C(F)(F)F)C1 57219021 JNDWDWDLVLVLHA-UHFFFAOYSA-N 241.209 1.531 0 50 BDAA CC(C)CN1CCN(CC(C)C)[C@@H](CCO)C1 20916280 CIDABRGBCPDRAJ-AWEZNQCLSA-N 242.407 1.667 0 50 BDAA NNCCc1ccc(Cl)cc1Cl 36532567 MTXABKARKCJSPO-UHFFFAOYSA-N 205.088 1.999 0 50 BDAA in-vitro CSC[C@@H](C)NCCCn1nc(C)nc1C 67908187 XHRPXYJPXOKNTK-SECBINFHSA-N 242.392 1.626 0 50 BDAA Cc1ccc(C(=O)Nc2nc(O)ns2)cc1 1401200 PDIPGVXTKUKGCS-UHFFFAOYSA-N 235.268 1.804 0 50 BDAA COc1cc([C@H]2OC[C@H](C)O2)ccc1O 2384652 RFGCVZIIIHRESZ-CPCISQLKSA-N 210.229 1.835 0 50 BDAA endogenous,in-man Cc1noc([C@@H]2[C@@H](C)OCCN2CC2CC2)n1 329026453 ODMVKIXBFDAOBR-KCJUWKMLSA-N 237.303 1.550 0 50 BDAA COCCNC(=O)COc1ccccc1Cl 4783766 BEYXNJKMLCIXLW-UHFFFAOYSA-N 243.690 1.481 0 50 BDAA C[C@@H]1CN(CCOc2ccccc2F)CCN1 33359725 HYKNUCXDWWXWKP-LLVKDONJSA-N 238.306 1.498 0 50 BDAA Cc1[nH]ccc1C(=O)N1CCC[C@H](C)[C@H]1CN 237713459 CNPYCQVNYIKWNX-JOYOIKCWSA-N 235.331 1.523 0 50 BDAA CN(CC[C@@H]1CN(C)C(=O)O1)Cc1ccccc1 71773741 QRWNPOPBULVTFS-CYBMUJFWSA-N 248.326 1.959 0 50 BDAA CCc1c(C(=O)N2CC(CF)C2)ccn1C 335216917 NDVGPUMRTYJGCG-UHFFFAOYSA-N 224.279 1.629 0 50 BDAA CC(F)(F)CCN1C[C@@H](O)C2(CC2)C1 335240232 KYDSWULCDRGYNR-MRVPVSSYSA-N 205.248 1.488 0 50 BDAA CC(C)(C)NC(=O)CN1C=CC=C/C1=C\N=O 135655560 LFIJUCIELORVRB-CSKARUKUSA-N 235.287 1.894 0 50 BDAA CCOC(=O)CN1Cc2ccccc2O[C@H](C)C1 292432056 NRVPZJBFZMDQIF-LLVKDONJSA-N 249.310 1.833 0 50 BDAA N=C(N)NCCN1CC=C(c2ccccc2)CC1 95918178 GIKUKJBRNBUFKT-UHFFFAOYSA-N 244.342 1.259 0 50 BDAA CCN(CC)CC1(NC(=O)C2(C)COC2)CC1 534587809 YYCJFSVKJVTBJE-UHFFFAOYSA-N 240.347 1.014 0 50 BDAA Ic1nncs1 57219083 VPSGDHZFVJANQC-UHFFFAOYSA-N 212.015 1.143 0 50 BDAA in-vitro Cc1nccc(N[C@H]2CC=CC[C@@H]2C(N)=O)n1 1565510196 DBWIHTZNICRORC-UWVGGRQHSA-N 232.287 1.017 0 50 BDAA CNC[C@H](C)NC(=O)OCc1ccccc1 71624095 UXEWTESAMOZBGJ-JTQLQIEISA-N 222.288 1.521 0 50 BDAA in-vitro CCc1nnc(CN[C@@H]2CCC[C@@]2(C)CO)o1 170607226 ABOTXXHEQJLJJA-SKDRFNHKSA-N 239.319 1.273 0 50 BDAA Cc1cc(NC(=O)NCCn2cccn2)on1 171151832 FRLHKEZLXFMSEN-UHFFFAOYSA-N 235.247 1.001 0 50 BDAA COc1ccc(C(=O)N2CCC(C)=C(C)C2)nn1 280272694 REOTXRAALNPLTN-UHFFFAOYSA-N 247.298 1.668 0 50 BDAA COc1cc(C(=O)N[C@H]2C[C@H]3CC[C@H]2C3)nn1C 274642331 DMTFVKJUHSMYFV-GUBZILKMSA-N 249.314 1.347 0 50 BDAA NC[C@H](c1ccc(F)cc1)N1CCCC1 95483749 FFRVQTGCNAGNJO-GFCCVEGCSA-N 208.280 1.921 0 50 BDAA in-vitro CC(C)(C)OC(=O)NC[C@]12CNC[C@@H]1C2 100009220 UIYMGRQQGQOESZ-KWQFWETISA-N 212.293 1.121 0 50 BDAA in-vitro CC[C@H](C)NCCCN1CCC(O)CC1 65418624 VDRLYNGBKWNRHP-NSHDSACASA-N 214.353 1.221 0 50 BDAA C=CC(=O)NCC(=O)N1CCCc2ccccc21 791333161 KLAHPXNEVDOURG-UHFFFAOYSA-N 244.294 1.268 0 50 BDAA CC[C@@H](CN)NC(=O)OCc1ccccc1 39952286 CWOTXZZMEPSBPP-NSHDSACASA-N 222.288 1.650 0 50 BDAA in-vitro C[C@@H]1NC(=O)N(Cc2ccncc2)C(=O)[C@H]1C 1615545851 KLFVQKUKXYMAQF-IUCAKERBSA-N 233.271 1.158 0 50 BDAA COC(=O)C(=O)CC(=O)c1ccc(F)cc1 100388236 PAEDUWHKVNTJMJ-UHFFFAOYSA-N 224.187 1.141 0 50 BDAA in-vitro O=C(O)[C@@H]1CCCC[C@@H]1C(=O)N1CCCC1 236467 ZOLDEFAIBWNKIN-VHSXEESVSA-N 225.288 1.500 0 50 BDAA in-vitro N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O 1653227 NRCSJHVDTAAISV-MRVPVSSYSA-N 234.082 1.948 0 50 BDAA in-vitro O=S1(=O)CC[C@@H](NCc2ccccc2F)C1 6559583 INXWCIPPADGGFT-SNVBAGLBSA-N 243.303 1.102 0 50 BDAA in-vitro Nc1ccc(C(F)(F)F)cc1C(=O)O 8699760 GLCQUPLYYXSPQB-UHFFFAOYSA-N 205.135 1.986 0 50 BDAA in-vitro Cc1cncc(NC(=O)[C@H](N)C2CCOCC2)c1 261833968 QFMWUMJCCPGARN-GFCCVEGCSA-N 249.314 1.082 0 50 BDAA Cc1ccc(C(=O)NCCN(C)C)cc1Cl 5795269 SLAZPLCFIDCABY-UHFFFAOYSA-N 240.734 1.940 0 50 BDAA Cc1ccccc1NC(=S)NCCO 13522156 VPNXNLLCBVCWKH-UHFFFAOYSA-N 210.302 1.274 0 50 BDAA O=C(OCc1ccccc1)N1CC[C@H](CO)C1 2577466 ZRMWRJLLAVAFQP-LBPRGKRZSA-N 235.283 1.637 0 50 BDAA in-vitro Cc1cc(OC(=O)c2ccccc2)[nH]n1 6657721 ZKPZDKLCISMRQT-UHFFFAOYSA-N 202.213 1.937 0 50 BDAA O=C(N[C@H](c1ncon1)C1CC1)C1CC1 1123958649 ZKCGHKOEFQRICQ-QMMMGPOBSA-N 207.233 1.047 0 50 BDAA C[C@H](C(=O)O)N1CCO[C@@](C)(c2ccccc2)C1 237445052 WEBNQLFGAJNWOP-BXUZGUMPSA-N 249.310 1.707 0 50 BDAA CCOc1cc(NCc2cnc(CC)[nH]2)ncn1 952993857 LAXTYRHDQUMPBX-UHFFFAOYSA-N 247.302 1.773 0 50 BDAA C=CC(=O)N(C)Cc1cccc2c1OCO2 1776006164 NYZYWRXEAALZLD-UHFFFAOYSA-N 219.240 1.560 0 50 BDAA O[C@H]1CCCN(C[C@@H]2CCC(F)(F)C2)C1 301005777 WRHCUZHHCMEMTA-ZJUUUORDSA-N 219.275 1.879 0 50 BDAA c1c[nH]c(-c2nccn2C[C@@H]2CCCCO2)n1 2100473768 YNBYKALIXGUZLZ-JTQLQIEISA-N 232.287 1.842 0 50 BDAA COc1cc(C)nc(-n2nc(C)cc2OC)n1 57412 RHAXSHUQNIEUEY-UHFFFAOYSA-N 234.259 1.296 0 50 BDAA biogenic,world C[C@H]1ON(c2ccc(Cl)cc2)C(=O)NC1=O 188389 ZNEHVKSOMNFHEC-ZCFIWIBFSA-N 240.646 1.716 0 50 BDAA Cc1cccc(NC(=O)CCCC(=O)O)n1 231415 WSUHCOTZICXWOY-UHFFFAOYSA-N 222.244 1.583 0 50 BDAA COc1cc(CC(=O)O)c(C(C)=O)cc1OC 348928 JRDKNLFTQJPDDA-UHFFFAOYSA-N 238.239 1.534 0 50 BDAA biogenic CCOC(=O)[C@H](Cc1ccccc1)C(=O)O 449108 KDDBSOXJYRJAGU-SNVBAGLBSA-N 222.240 1.493 0 50 BDAA COc1cc2ccc(=O)oc2c(OC)c1OC 2516970 RAYQKHLZHPFYEJ-UHFFFAOYSA-N 236.223 1.819 0 50 BDAA biogenic,in-vitro O=C(c1ccc(Br)s1)C(O)O 2559766 HURJBJVXFHMXNU-UHFFFAOYSA-N 237.074 1.004 0 50 BDAA Cc1nc(C)c(-c2nnc3n2CCOCC3)o1 2356149271 RRSWXDXWJRHAJT-UHFFFAOYSA-N 234.259 1.123 0 50 BDAA Cc1nc(N[C@@H]2CCCNC2=O)nc(C)c1C 2356170012 QTDMFSPPVIBYJZ-SNVBAGLBSA-N 234.303 1.092 0 50 BDAA CCN1C(=O)C[C@@H](C(=O)O)[C@@H]1c1ccccc1C 4235147 UKAGVVHRYCYKJP-YPMHNXCESA-N 247.294 1.989 0 50 BDAA CC1(C)NC(=CC(=O)C(F)(F)F)NC1(C)C 6667413 YGVLAUKLKDOHSC-UHFFFAOYSA-N 236.237 1.709 0 50 BDAA O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1cccnc1 100301289 FRJLMKLXPWNZOS-FSZOTQKASA-N 240.262 1.393 0 50 BDAA CC(=O)c1c(NCCC(=O)O)cc(C)oc1=O 1426681 LDCZMQLCTOUZLW-UHFFFAOYSA-N 239.227 1.037 0 50 BDAA CC[C@@H](NCc1nnc(C)s1)[C@@H]1CCOC1 134721245 QCZKFHAUDZZMIH-NXEZZACHSA-N 241.360 1.751 0 50 BDAA Cc1ccccc1OCC(=O)NC(C)C 130067 BAYJMFWWNNRGDA-UHFFFAOYSA-N 207.273 1.898 0 50 BDAA Cc1cccn2c(Cn3cnnc3)cnc12 65428250 UPZSZYWWYKPNBJ-UHFFFAOYSA-N 213.244 1.283 0 50 BDAA Fc1ccc(I)nn1 38524595 DMUYHRTXROUSJR-UHFFFAOYSA-N 223.976 1.220 0 50 BDAA Cc1nc(C)n(C[C@@](C)(O)C(F)(F)F)n1 281766488 GMTMTJNUXZNDSL-SSDOTTSWSA-N 223.198 1.208 0 50 BDAA CCC(=O)N(C)Cc1cc(C(=O)O)c(C)o1 123873242 KUTXUKKWCZCLRK-UHFFFAOYSA-N 225.244 1.655 0 50 BDAA COc1ccc(-c2c(C)[nH]c(=O)[nH]c2=O)cc1 32598094 NOEMBCWZDIMRKB-UHFFFAOYSA-N 232.239 1.047 0 50 BDAA Cc1ccn(C)c1C(=O)NC1(C(F)F)CC1 335001823 HHKUYSLMUNHFHX-UHFFFAOYSA-N 228.242 1.861 0 50 BDAA NC(=O)N[C@@H]1CCCc2c(F)cccc21 335266834 XGQIGFUXIALZRO-SNVBAGLBSA-N 208.236 1.871 0 50 BDAA O=C1CC[C@H](C(=O)N2CC3(CCC3)[C@H]2C2CC2)N1 335681322 AKXLLXWBONJXKS-ZYHUDNBSSA-N 248.326 1.056 0 50 BDAA O=C(N=c1[nH]ncs1)N1CC[C@@H]2CCC[C@@H]21 336108826 DBKAKBVHFBLLLR-YUMQZZPRSA-N 238.316 1.366 0 50 BDAA C[C@@H]1CN(Cc2ncc[nH]2)CCC1(F)F 289923599 UKNJAKDUDLRRJI-MRVPVSSYSA-N 215.247 1.887 0 50 BDAA CC[C@]1(C)NC(=S)N(C(C)(C)C)N1 334161112 UAWKJJUDLNLLJE-SECBINFHSA-N 201.339 1.606 0 50 BDAA Nc1cccc(C#Cc2c(N)ncnc2Cl)c1 141879280 VZVKXPNLIYBOGW-UHFFFAOYSA-N 244.685 1.694 0 50 BDAA C[C@@]1(F)CCCN(Cc2ccnc(N)c2)C1 295380012 KJQBPTDNHAMZBW-GFCCVEGCSA-N 223.295 1.988 0 50 BDAA Cc1n[nH]c(C)c1CCN(C)Cc1cnccn1 299762365 VOUHOCMSHSGYGQ-UHFFFAOYSA-N 245.330 1.491 0 50 BDAA NC[C@@H]1CC(Cc2cccc(F)c2)=NO1 299790779 CAEWBOJNCQLQOB-NSHDSACASA-N 208.236 1.472 0 50 BDAA CCCc1nc(N(C)C[C@H]2CCCN2C)no1 823023337 OSLIJGDIIVZPKQ-SNVBAGLBSA-N 238.335 1.553 0 50 BDAA CNc1ncccc1C(=O)N[C@@H](C)C(C)(C)O 584884675 UADKCMQLYSZMQW-QMMMGPOBSA-N 237.303 1.013 0 50 BDAA COc1cc(Br)ccc1C(N)=O 47843920 IVYKCTGCJDBWMQ-UHFFFAOYSA-N 230.061 1.557 0 50 BDAA in-vitro COC(=O)c1ncccc1Br 36532802 GSTYLUGZSCVBTJ-UHFFFAOYSA-N 216.034 1.631 0 50 BDAA in-vitro CCOCc1nc(C)cc(-n2ccnc2)n1 891550555 OTURHPKUVZUNAE-UHFFFAOYSA-N 218.260 1.507 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@@H]2CCN[C@@H]2C1 83050239 WWVFPVXAOTXXOG-VHSXEESVSA-N 226.320 1.605 0 50 BDAA in-vitro COC(=O)Cc1c[nH]c2ccc(O)cc12 95936163 ICPIRXLDEXTULL-UHFFFAOYSA-N 205.213 1.589 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CC2(C1)SCC[C@@H]2N 306145645 LRCZEZCRJXQDOP-QMMMGPOBSA-N 244.360 1.440 0 50 BDAA C/C=C(\C)C(=O)NS(=O)(=O)[C@@H]1CC=CCC1 222008971 UUGOCQMJSOULBZ-OTVCUZDGSA-N 243.328 1.507 0 50 BDAA C[C@H]1C[C@H](NC(=O)CC2CCSCC2)CO1 563184392 FRZOHRPPMANNDQ-ONGXEEELSA-N 243.372 1.813 0 50 BDAA COc1ccc2c(c1OC)C(C)=N[C@@H](C)C(=O)N2 1615058633 SGWSBKWLOOOXHP-QMMMGPOBSA-N 248.282 1.853 0 50 BDAA COc1nc2ccccc2cc1-c1nc(O)n[nH]1 1875245177 NMLLBKCJSGEWBD-UHFFFAOYSA-N 242.238 1.734 0 50 BDAA CCOC(=O)c1cnn(C)c1-n1cccc1 80630 MYLCLHCKBABUTD-UHFFFAOYSA-N 219.244 1.388 0 50 BDAA in-vitro Cc1ncc(C(C)C)c(N2C[C@@H](O)[C@H](F)C2)n1 1529151131 FNULEQFFZSVGRB-GHMZBOCLSA-N 239.294 1.427 0 50 BDAA NS(=O)(=O)c1ccc(Cl)cc1Cl 2243445 MYOUHONFMXUKQJ-UHFFFAOYSA-N 226.084 1.641 0 50 BDAA in-vitro CN1CC[C@](C(=O)O)(c2ccccc2)C1 114380367 BLGSAZLPQQGVEH-GFCCVEGCSA-N 205.257 1.345 0 50 BDAA CC(C)C1(c2ccccc2)CN(C(N)=O)C1 335392185 GURHMRZJHSAENN-UHFFFAOYSA-N 218.300 1.975 0 50 BDAA CC(=O)[C@H]1CCCN1C(=O)OC(C)(C)C 34594853 NNCPMJHKYIRKSA-SECBINFHSA-N 213.277 1.975 0 50 BDAA in-vitro Cc1ccc(O)cc1C(=O)N1[C@H]2CC[C@@H]1C[C@H]2N 1857690307 GDQICVSGFNOSLD-WQAKAFBOSA-N 246.310 1.405 0 50 BDAA CC(=O)c1ccc(OC[C@H](C)O)cc1O 5515617 CDWQIZZNRUUWLN-ZETCQYMHSA-N 210.229 1.354 0 50 BDAA biogenic COCc1nc2cccnc2n1C1CCNCC1 15775046 SECYLOOCCDWPPT-UHFFFAOYSA-N 246.314 1.502 0 50 BDAA CN(C)CCNC(=O)c1c(F)cccc1F 16580242 CDLGDENQXKROMZ-UHFFFAOYSA-N 228.242 1.256 0 50 BDAA CCOC(=O)[C@@H]1CC=CC[C@H]1C(=O)OCC 1599556 OWVOHDKOANTMJU-NXEZZACHSA-N 226.272 1.695 0 50 BDAA in-vitro CCOC(=O)c1nc2cc(C)ccn2c1C=O 31974025 CRCXBRRHJRPUBO-UHFFFAOYSA-N 232.239 1.632 0 50 BDAA in-vitro O=S(=O)(Cc1ccccc1F)NC1CC1 16578434 CACWFWMTZATXMV-UHFFFAOYSA-N 229.276 1.408 0 50 BDAA C=CC(=O)N1CCC(n2ccc(C)n2)CC1 952884981 XALCLLMIZCDTDL-UHFFFAOYSA-N 219.288 1.541 0 50 BDAA CNc1ccccc1CN1CCC[C@@H]1CO 952877553 RHLFOEPMTPZEEX-GFCCVEGCSA-N 220.316 1.685 0 50 BDAA C=CC(=O)N[C@@H](C)c1cnn(CCC)c1 1775998067 ZFFUCZZLTHSACA-VIFPVBQESA-N 207.277 1.656 0 50 BDAA Clc1ccc(OCCc2nnn[nH]2)cc1 337006 IQPUUCJRMGMYET-UHFFFAOYSA-N 224.651 1.475 0 50 BDAA OCC[C@H]1CCC[C@@H]1Nc1nccn2cncc12 893283242 QUXNYHKJKJZVEA-MNOVXSKESA-N 246.314 1.692 0 50 BDAA Cc1c(CCC(=O)O)c(=O)oc2cc(O)ccc12 91118 YFGDSAVPKKKVDY-UHFFFAOYSA-N 248.234 1.824 0 50 BDAA biogenic COc1nc(NC(C)(C)C)nc(OC)n1 208589 ICDNOXVSSAYYOM-UHFFFAOYSA-N 212.253 1.099 0 50 BDAA CC(C)n1nc(CC(=O)O)c2ccccc2c1=O 295536 LBVITQCHGOFTGO-UHFFFAOYSA-N 246.266 1.605 0 50 BDAA biogenic CCOCCCNC(=O)Cc1cccs1 2734570 LYESDRGMTIJRES-UHFFFAOYSA-N 227.329 1.833 0 50 BDAA C1CCC(c2nnc3n2CCOCC3)CC1 2356166245 YSHNTOQGHHMVBG-UHFFFAOYSA-N 221.304 1.899 0 50 BDAA CCCC[S@@](=O)C[C@H](O)COC(C)C 4626290 WMNKPFNAZYRCAB-YGRLFVJLSA-N 222.350 1.321 0 50 BDAA CC(C)c1ccc(CNCCOCCO)cc1 10436231 ZGEAWDVKTLLTMK-UHFFFAOYSA-N 237.343 1.909 0 50 BDAA NC(=O)Cc1nc(Cl)nc2ccccc12 52537250 HBENSHGDVIJNBK-UHFFFAOYSA-N 221.647 1.311 0 50 BDAA COc1nc(OC)nc(-c2ccc(O)cc2)n1 67773961 IZLYIZZAXQCRDY-UHFFFAOYSA-N 233.227 1.261 0 50 BDAA CC(=O)NC1CCN(c2ccncc2)CC1 139212838 KTRFRVHUYSULCP-UHFFFAOYSA-N 219.288 1.187 0 50 BDAA Nc1ccc(-n2ccc(-c3cnccn3)n2)cn1 65507281 GRGIPOVSFFLMDY-UHFFFAOYSA-N 238.254 1.307 0 50 BDAA CCC[C@H](NC(=O)[C@H]1C[C@H]1C1CC1)C(=O)O 252584754 COYXTDZYVGDKHY-GUBZILKMSA-N 225.288 1.402 0 50 BDAA CC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O 41021 OIAGWXKSCXPNNZ-UHFFFAOYSA-N 245.282 1.443 0 50 BDAA biogenic,in-vitro Cc1nn(C)cc1NC(=S)NC1CC1 2766783 GVNXSVHRNJEUCK-UHFFFAOYSA-N 210.306 1.177 0 50 BDAA CCc1nc2cc(F)ccc2n1CC(=O)O 216206759 HHBIUUBZEBWYBW-UHFFFAOYSA-N 222.219 1.822 0 50 BDAA c1ccc2c(c1)OCCCN2CC1=NCCN1 71773775 JUHNUSRYCUYSHY-UHFFFAOYSA-N 231.299 1.277 0 50 BDAA C[C@H](OCOCC[Si](C)(C)C)C(=O)O 196023880 KNYIOTKZTBKTMT-QMMMGPOBSA-N 220.341 1.788 0 50 BDAA O=C1C[C@@H](C(F)(F)F)C[C@@H](C(=O)O)C1 225754904 SEXJGZPRVAVSIY-UHNVWZDZSA-N 210.151 1.619 0 50 BDAA O=C(O)C12CC=CCC1(CO)CC=CC2 45027892 ZPRGLXYLYZKTSX-UHFFFAOYSA-N 208.257 1.736 0 50 BDAA CC(C)=CC(=O)N1CC(C)(C)[C@@](C)(O)C1 91486807 FGJWOCBWACEMGP-LBPRGKRZSA-N 211.305 1.572 0 50 BDAA c1cc(-c2cn[nH]c2)ncc1CN1CCOCC1 426382790 PJWSMBZRSQRNMO-UHFFFAOYSA-N 244.298 1.304 0 50 BDAA CCC[C@@H]1CN(c2noc(C)n2)C[C@H]1C(=O)O 91691026 MVCOMILLLXRUAY-RKDXNWHRSA-N 239.275 1.315 0 50 BDAA OCCn1ccnc1-c1ccc2c[nH]nc2c1 1940197398 NTFWKLURRGEZAB-UHFFFAOYSA-N 228.255 1.419 0 50 BDAA Cc1c(F)cc(C(=O)O)cc1[S@](=O)O 675060704 HJLXVGTVTAONMU-UHFFFAOYSA-N 218.205 1.413 0 50 BDAA O=C(O)[C@H]1[C@H]2CC[C@@]1(c1ccncc1)C2 685939417 YJGOEWGSUQCYMG-XRNSZHNASA-N 203.241 1.834 0 50 BDAA NNc1ncc(Cl)cc1Br 161792290 DKXCKMCHKMUUNB-UHFFFAOYSA-N 222.473 1.783 0 50 BDAA Cn1nccc1C(=O)N[C@@H]1C[C@@H]2CC[C@H]1C2 885939166 UHBZTXUDHUAKGY-KXUCPTDWSA-N 219.288 1.339 0 50 BDAA CC(C)(C)c1cc(CN2C[C@@H](O)[C@H](F)C2)[nH]n1 952980000 BTBABVYASIFKRK-NXEZZACHSA-N 241.310 1.222 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@H](F)C[C@H]1CO 72208836 ROEMZCLHRRRKGF-YUMQZZPRSA-N 219.256 1.326 0 50 BDAA in-vitro O=C(Nc1ccccc1F)[C@H]1C[C@H](F)CN1 188191907 QEIWIXSGJFPPNV-OIBJUYFYSA-N 226.226 1.464 0 50 BDAA C[C@@H]1OCCC[C@@H]1C(=O)Nc1ccncc1F 191048445 FNGILYMQKHACNN-IUCAKERBSA-N 238.262 1.974 0 50 BDAA CC(C)OCCCN=c1ccc(F)n[nH]1 585092863 QYAVSPMSKQPZPH-UHFFFAOYSA-N 213.256 1.265 0 50 BDAA O=C(OCc1cc(Cl)ccn1)[C@H]1CCCO1 585124500 GAWBZONEZUMHGP-SNVBAGLBSA-N 241.674 1.957 0 50 BDAA C=CC(=O)N1CCC(Cn2nc(C)cc2C)CC1 1616027642 HXSHMUBPYMYLQH-UHFFFAOYSA-N 247.342 1.925 0 50 BDAA Nc1ncccc1CN1CCOC2(CCCC2)C1 216332253 SBMMCSWBGGGWFM-UHFFFAOYSA-N 247.342 1.809 0 50 BDAA CN1CC[C@H](Cn2ccnc2-c2nccs2)C1 1875245822 SUDSHGQVDYAKAK-JTQLQIEISA-N 248.355 1.958 0 50 BDAA c1ccc(-c2nccn2[C@H]2CCNC2)nc1 1875248714 JGAZMOZFFGZSRI-JTQLQIEISA-N 214.272 1.480 0 50 BDAA NN1C(=O)c2cccc3cccc(c23)C1=O 158113 HXJBFRDWVHNPAS-UHFFFAOYSA-N 212.208 1.310 0 50 BDAA in-vitro OCCn1c(CO)cc2cc(Cl)ccc21 606422266 ATUGCKWVLRIQER-UHFFFAOYSA-N 225.675 1.779 0 50 BDAA CCOc1ccccc1OCCC(=O)O 3274028 JIRXOYJJNCNFGX-UHFFFAOYSA-N 210.229 1.939 0 50 BDAA in-vitro C=CC(=O)Nc1cccc(-c2cn(C)nn2)c1 1120461090 ITRHYKBCFIQMII-UHFFFAOYSA-N 228.255 1.607 0 50 BDAA Cc1n[nH]cc1C(=O)N[C@H]1CC[C@@H](F)C1 335313723 RGRGJOKPCHQDRB-SFYZADRCSA-N 211.240 1.339 0 50 BDAA C[C@]1(C(=O)NCc2ccco2)CC12CCNCC2 1857705692 RBGGYFVEYDTUJN-CYBMUJFWSA-N 248.326 1.676 0 50 BDAA N=c1cc(-c2nccn2[C@@H]2CCOC2)cc[nH]1 1857729698 IBUWFAXLHPCDRK-SNVBAGLBSA-N 230.271 1.319 0 50 BDAA C[C@@H]1CCN(C(=O)C2CC2)C[C@H]1n1ccnc1 123383210 KTBCPDCDBWAAIR-ZYHUDNBSSA-N 233.315 1.703 0 50 BDAA CNC(=O)N1CCN(c2ccccc2)CC1 9875527 XKLPGTSBHYCMEX-UHFFFAOYSA-N 219.288 1.148 0 50 BDAA O=C(Cc1cccc(O)c1)N1CC(CF)C1 335211604 XJOUTMVKFNFXMH-UHFFFAOYSA-N 223.247 1.363 0 50 BDAA NCc1ccc(CN2CCC(O)CC2)cc1 22178555 JTGIUXXVEATROB-UHFFFAOYSA-N 220.316 1.102 0 50 BDAA in-vitro COc1ccc(CN2CCCC2=O)cc1 33828014 JFXXBYZUNOVBOQ-UHFFFAOYSA-N 205.257 1.818 0 50 BDAA in-vitro CC1=C(C(=O)O)C2(CCCCC2)OC1=O 5185161 RLAVEODUCXLMQJ-UHFFFAOYSA-N 210.229 1.647 0 50 BDAA Cc1cc(N2C[C@@H](C)O[C@H](C)C2)ncn1 11902801 RWTKCJIJNSPGGQ-NXEZZACHSA-N 207.277 1.399 0 50 BDAA O=C1C[C@@H](c2ccco2)Cc2[nH]ncc21 12374904 SXIFZWAPWBKYOJ-ZETCQYMHSA-N 202.213 1.915 0 50 BDAA COC(=O)N[C@@H](N(C)C)C(Cl)(Cl)Cl 19865182 VHYLSUJNEALZTQ-BYPYZUCNSA-N 249.525 1.600 0 50 BDAA Cc1cc(C(=O)O)c2cc(O)ccc2n1 274146 ZMFWTUBNIJBJDB-UHFFFAOYSA-N 203.197 1.947 0 50 BDAA in-vitro Cc1ccc(C(=O)O)cc1NS(C)(=O)=O 12585053 QIQLVVVOWQKYAU-UHFFFAOYSA-N 229.257 1.065 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CC[C@@H]2NC[C@@H]2C1 12506747 TUIAJQPTVCSWOB-BDAKNGLRSA-N 212.293 1.215 0 50 BDAA in-vitro CC(C)CNC(=O)COc1ccccc1 449296 QGBJXQHNVQLWEB-UHFFFAOYSA-N 207.273 1.838 0 50 BDAA COCC(=O)Nc1nc2c(s1)CCCC2 4558882 FOIBMRAAAAWLAM-UHFFFAOYSA-N 226.301 1.607 0 50 BDAA O=C(NC1CC1)c1ccc2c(c1)OCCO2 8035051 WMFVOPOLLRHCBL-UHFFFAOYSA-N 219.240 1.350 0 50 BDAA C=CC(=O)N1CCCc2cc(C(N)=O)ccc21 863971063 DDXHFQBJWIPOAR-UHFFFAOYSA-N 230.267 1.251 0 50 BDAA C=CC(=O)NCCCOc1ccccn1 1875368746 NIEBBHWLUSLFIZ-UHFFFAOYSA-N 206.245 1.153 0 50 BDAA C=CC(=O)N1CCO[C@@H]2c3ccccc3OC[C@H]21 1776003101 VJTCKNJTPYZGAZ-BXUZGUMPSA-N 245.278 1.534 0 50 BDAA C[C@]1(Cc2ccccc2)OC(=O)N(N)[C@]1(C)O 4686495 PJKHVHYLFNKSSK-VXGBXAGGSA-N 236.271 1.022 0 50 BDAA NC(=O)c1ccc(Br)nc1F 1857798406 DSBILMGLKQKPCU-UHFFFAOYSA-N 219.013 1.082 0 50 BDAA COC(=O)c1cc(Cl)c(N)cc1OC 80422 ALYQFGBPEGLBLW-UHFFFAOYSA-N 215.636 1.717 0 50 BDAA in-vitro Cc1cc(C)n(C(=O)[C@H]2CC=CC[C@H]2C(=O)O)n1 214428 HEVSAZDNJFDDDR-WDEREUQCSA-N 248.282 1.807 0 50 BDAA N=C(N)c1ccc(OC(F)(F)F)cc1 264313 GTNQVCMKCKPXBN-UHFFFAOYSA-N 204.151 1.869 0 50 BDAA COC(=O)Oc1ccc2sc(=O)oc2c1 241241 HDWKSNWLSCNMNJ-UHFFFAOYSA-N 226.209 2.000 0 50 BDAA CCCC(=O)N[C@H](C)c1cnn(C)c1C 1056371 UPUXDUWQFDLOQU-MRVPVSSYSA-N 209.293 1.706 0 50 BDAA CCOC(=O)N[C@@H](O)C(Cl)(Cl)Cl 2034858 ITMSAWKLJVGBIT-VKHMYHEASA-N 236.482 1.421 0 50 BDAA in-man COc1ccc2c(N3CCNCC3)ccnc2c1 2577928 UROPJUHDMCQLHY-UHFFFAOYSA-N 243.310 1.653 0 50 BDAA Cc1ccc2c(c1)CC[C@]1(C)C(=O)NN=C21 3106167 CUODKXVGPUDKCJ-ZDUSSCGKSA-N 214.268 1.781 0 50 BDAA O=C(O)[C@]1(Cc2cccc(F)c2)CCCN1 4240952 GVPJGVXMPHPURT-GFCCVEGCSA-N 223.247 1.575 0 50 BDAA O=C(O)COc1cnc2ccccc2n1 406074 KGFCMNCPRXTYRO-UHFFFAOYSA-N 204.185 1.093 0 50 BDAA CCOc1ccc(C(=O)C=O)cc1OCC 6700905 FQBWYMCPVZDSDB-UHFFFAOYSA-N 222.240 1.866 0 50 BDAA COc1cc2[nH]c(O)cc(=O)c2cc1OC 6740904 FGPCWYCOKWFRNK-UHFFFAOYSA-N 221.212 1.251 0 50 BDAA COc1ccccc1-c1cc(=O)n2ncnc2[nH]1 100650232 UUYZEJQSPHIACR-UHFFFAOYSA-N 242.238 1.093 0 50 BDAA O=c1cccc(Cl)n1Cc1ccon1 225471497 YQCAROCUPXYLOP-UHFFFAOYSA-N 210.620 1.538 0 50 BDAA O=C1CN(C2CC2)C(=O)N1OCc1ccccc1 225459829 IEMDGDOHDXPHFV-UHFFFAOYSA-N 246.266 1.545 0 50 BDAA CC(C)N1CC[C@@H](N[C@@H](C)c2ncc[nH]2)C1=O 225634694 JMDGKLUQNKUBDU-VHSXEESVSA-N 236.319 1.070 0 50 BDAA O=C1CCCC[C@H]1C(=O)N1CCCCC1 101367647 QPFJAWFXWXXTJO-SNVBAGLBSA-N 209.289 1.758 0 50 BDAA CC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)O 118890097 QHVGCJNRQYFZQM-QMMMGPOBSA-N 245.275 1.334 0 50 BDAA Cc1csc(NC(=O)c2snnc2C)n1 28048133 REWCSQRVNPOJCN-UHFFFAOYSA-N 240.313 1.864 0 50 BDAA CN1CCC(NCC2(Cn3ccnc3)CC2)CC1 65455729 YQAMDCZZIHKOAV-UHFFFAOYSA-N 248.374 1.347 0 50 BDAA CCc1ccccc1CS(=O)(=O)O 143515753 HJGOHXFMYRFGEA-UHFFFAOYSA-N 200.259 1.637 0 50 BDAA CC[C@@H](C(=O)c1ccc2c(c1)OCO2)N(C)C 71746327 USEBIPUIVPERGC-JTQLQIEISA-N 235.283 1.938 0 50 BDAA in-vitro NCc1noc(CCc2ccccc2)n1 34924892 VNCLCKWPTICPGP-UHFFFAOYSA-N 203.245 1.314 0 50 BDAA CN1Cc2c(Br)cccc2CC1=O 213577272 GGDCOMABCCXMJQ-UHFFFAOYSA-N 240.100 1.964 0 50 BDAA CCNC(=O)c1ccc(Br)c(N)c1 32100891 UASKPFHQKXHZOB-UHFFFAOYSA-N 243.104 1.781 0 50 BDAA C[C@H](CCc1ccccc1)NC(=O)c1cn[nH]n1 72167731 WMYBQSASYIJLPF-SNVBAGLBSA-N 244.298 1.556 0 50 BDAA COc1ccc2c(c1)C1(CCNCC1)CO2 216076040 AAXNLYYALPYPCW-UHFFFAOYSA-N 219.284 1.709 0 50 BDAA O[C@@H]1CCN(c2ccc(Br)cn2)C1 44121724 SXRFQXQWZRXLBR-MRVPVSSYSA-N 243.104 1.415 0 50 BDAA Cc1nc(CN2CCCC[C@@H]2C[C@H](C)O)no1 228885865 NXGLFTZZJUUDDP-GXSJLCMTSA-N 239.319 1.503 0 50 BDAA Cc1cc(-c2ccoc2)nc(N2CCOCC2)n1 426535669 RMMALZSFDJJZMU-UHFFFAOYSA-N 245.282 1.882 0 50 BDAA Fc1cnc2[nH]nc(Br)c2c1 96102747 QKRFTNZERDLUQL-UHFFFAOYSA-N 216.013 1.860 0 50 BDAA CN(CC1CCC1)C(=O)N[C@@H]1C[C@H]2CC[C@H]1O2 245316857 KXIOYODWONXTCW-IJLUTSLNSA-N 238.331 1.748 0 50 BDAA Cc1[nH]nc(C(=O)N2CCC2)c1C(F)(F)F 905373506 LDRKNUGYBJBGEQ-UHFFFAOYSA-N 233.193 1.583 0 50 BDAA CCN(CC)C(=O)COc1ccccc1OC 577651 MRFIFYHKPWFQBJ-UHFFFAOYSA-N 237.299 1.942 0 50 BDAA Cc1cccc([C@@H](O)CN[C@H]2C[C@@](C)(O)C2)c1 1335432481 SATOTXFFMCMEGO-MELADBBJSA-N 235.327 1.531 0 50 BDAA Cc1n[nH]cc1CN(C)C(=O)[C@H](C)n1cccc1 952867567 PGKNFLICMUBIRM-NSHDSACASA-N 246.314 1.739 0 50 BDAA Cc1ccc(C)c(OCC(=O)N2CC[C@@H](N)C2)c1 237648328 BAFVYJNMCAPJOW-GFCCVEGCSA-N 248.326 1.242 0 50 BDAA CCNc1nccnc1N1CCCO[C@H](C)C1 408518731 XELHHLXJGNTMCT-SNVBAGLBSA-N 236.319 1.524 0 50 BDAA Cc1sc(Br)nc1C(=O)O 81990511 XSZIUHFDUUSYKH-UHFFFAOYSA-N 222.063 1.912 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1C(=O)C=C(O)C1(C)C 95642785 JDAJEPNYICNNBM-UHFFFAOYSA-N 227.260 1.984 0 50 BDAA in-vitro CCOCCN[C@@H](C)c1cc2n(n1)CCCC2 647283480 AYIXMGZICWVGOV-NSHDSACASA-N 237.347 1.907 0 50 BDAA CC(C)[C@H]1C[C@@](C(=O)O)(n2ccnc2)CCO1 1776006972 CZPRQIUABRVZSL-PWSUYJOCSA-N 238.287 1.498 0 50 BDAA O=C1NC(=O)/C(=C/c2ccc3c(c2)OCO3)S1 1083225 SDGWAUUPHUBJNQ-WTKPLQERSA-N 249.247 1.739 0 50 BDAA in-vitro Cc1cc(F)ccc1-c1nccn1CC(N)=O 1875251182 PSEBPAMDQWGACQ-UHFFFAOYSA-N 233.246 1.483 0 50 BDAA O=C(O)c1cc(-c2cccc(O)c2)on1 4294549 ISLIVLUJZHTSRK-UHFFFAOYSA-N 205.169 1.745 0 50 BDAA in-vitro COc1ncc(Br)cc1N 8698259 HJOOFLFWIISCAI-UHFFFAOYSA-N 203.039 1.435 0 50 BDAA in-vitro OCCN1C2=NCCCN2c2ccccc21 5785767 MWJATWQMRFQBFZ-UHFFFAOYSA-N 217.272 1.065 0 50 BDAA CCOc1ccc2cc(C(=O)O)c(=O)oc2c1 11617480 YDYPFONHKLFGFK-UHFFFAOYSA-N 234.207 1.890 0 50 BDAA CC(=O)c1ccc(O)c2[nH]c(=O)ccc12 12647871 PJVZAXRWCFBQFH-UHFFFAOYSA-N 203.197 1.436 0 50 BDAA in-vitro Cc1ccc(Nc2nc(=O)c(C)n[nH]2)cc1 13114123 ZGENHKZLHBKAGX-UHFFFAOYSA-N 216.244 1.525 0 50 BDAA CC1(C)C[C@@H](CCc2n[nH]c(S)n2)C(=O)O1 18177790 PNVRGYHEPQYAHM-ZCFIWIBFSA-N 241.316 1.368 0 50 BDAA O=C(O)c1ccccc1N/C=C/[N+](=O)[O-] 19300651 YWPFGPVRLBUCRW-AATRIKPKSA-N 208.173 1.545 0 50 BDAA in-vitro Cc1nccn1CCN[C@H]1CCCSC1 163976594 MOIGSVSGOVHEED-NSHDSACASA-N 225.361 1.677 0 50 BDAA CC(C)(C)OC(=O)CCNC1CCOCC1 164687992 RBNUNEFDBFUEMD-UHFFFAOYSA-N 229.320 1.487 0 50 BDAA COC(=O)Cc1ccccc1C(=O)OC 1707919 ROMWRJNZSHFGEK-UHFFFAOYSA-N 208.213 1.189 0 50 BDAA in-vitro CC[C@@](C)(NC(=O)CNC)c1ccccc1 225488042 ULUYFJNFUZPXJQ-CYBMUJFWSA-N 220.316 1.647 0 50 BDAA C[C@H](O)CNc1cncc(Br)c1 120198001 DRZHLJNGFSZXHI-LURJTMIESA-N 231.093 1.637 0 50 BDAA Cc1ccncc1NC(=O)[C@H]1[C@H]2COCC[C@H]21 1875276009 BVCZSYQDXKWXKB-JFGNBEQYSA-N 232.283 1.611 0 50 BDAA C=CC(=O)NC[C@@]1(CO)C[C@@H]1c1ccc(F)cc1 1875374599 AAOBQZCQNFJCQC-TZMCWYRMSA-N 249.285 1.594 0 50 BDAA C=CC(=O)NCc1cc2c(nc1O)CCCC2 1776007287 OAYGWAYOOQOWEP-UHFFFAOYSA-N 232.283 1.468 0 50 BDAA O=C1CCC(=O)N1Cc1ccc(Cl)cc1 179145 UQMSJLNFASHBGZ-UHFFFAOYSA-N 223.659 1.989 0 50 BDAA Cc1cccc(CN2CCC[C@@H]2CO)c1 276942 MAKIBNRGJCXOCW-CYBMUJFWSA-N 205.301 1.952 0 50 BDAA CC(=O)Nc1ccc(Cl)c(C(N)=O)c1 295974 SEWIUVSYJNFKKE-UHFFFAOYSA-N 212.636 1.397 0 50 BDAA O=C1NC(=O)[C@H](Nc2ccccc2)S1 1201500 CZKJOYVNKGANKU-MRVPVSSYSA-N 208.242 1.408 0 50 BDAA CC(=O)c1ccc(OCC(=O)N2CCCC2)cc1 2006530 GGYYBRCVBOHZBD-UHFFFAOYSA-N 247.294 1.890 0 50 BDAA CCn1c(=O)n(CC)c2cc(N)ccc21 1431502 OIFYEFTYZRZGGE-UHFFFAOYSA-N 205.261 1.425 0 50 BDAA Cc1cccc(NC(=O)C(=O)NC2CC2)c1C 2814190 UDEWYAHFGMKJAC-UHFFFAOYSA-N 232.283 1.521 0 50 BDAA Cc1ccc(-c2ncc3c(ncn3C)n2)cn1 2356168184 SLICZDOUVPPXEA-UHFFFAOYSA-N 225.255 1.734 0 50 BDAA Cc1ccc(NC(=O)CSc2cn[nH]n2)cc1 4386591 JSDHSRWJSLMBIH-UHFFFAOYSA-N 248.311 1.844 0 50 BDAA C[C@@H](N)C1CCN(C(=O)c2ccccc2)CC1 110647117 ACHKJWIXQAMFSJ-LLVKDONJSA-N 232.327 1.886 0 50 BDAA C[C@H](Oc1ccc(C(F)(F)F)cc1)C(N)=O 10451070 HVQZMYUVZYEJOH-LURJTMIESA-N 233.189 1.958 0 50 BDAA CONC(=O)C(=O)Nc1ccc(F)c(Cl)c1 134764914 WXQUUWSYOBDXAE-UHFFFAOYSA-N 246.625 1.095 0 50 BDAA Oc1cnc(F)cc1I 113728813 DVJNMERQFYKTEG-UHFFFAOYSA-N 238.987 1.531 0 50 BDAA COCCCCC(=O)N1C[C@@H](C)OC[C@H]1C 121041201 KXNLNQWEUPKJCU-GHMZBOCLSA-N 229.320 1.439 0 50 BDAA Cc1cnc(C)c(I)n1 34742045 STLFJVQEKULVQV-UHFFFAOYSA-N 234.040 1.698 0 50 BDAA C[C@H]1CN(CCSC(C)(C)C)C[C@@H](CO)O1 252499603 SCQRQNCCJODTPG-QWRGUYRKSA-N 247.404 1.600 0 50 BDAA Cc1c(O)c(=O)n(-c2ccccc2)n1C 119268 SKVPTPMWXJSBTF-UHFFFAOYSA-N 204.229 1.190 0 50 BDAA biogenic,world COc1ccc([C@H](N)CCO)cc1OC 2530232 LIVKGYIUNICCIZ-SECBINFHSA-N 211.261 1.086 0 50 BDAA Cn1ccc(CN[C@H]2CCCC[C@H]2CN)n1 124703441 DWWJRXIYRTUOAW-JQWIXIFHSA-N 222.336 1.027 0 50 BDAA O=C(O)Cc1ccc(Cl)cc1C(=O)O 39251249 DAIIMCFNHPHJIK-UHFFFAOYSA-N 214.604 1.665 0 50 BDAA C[C@@H]1C[C@@H](c2ccc(F)cc2)CN1C(=O)CN 237576798 AOLYASDGYQUFIV-MWLCHTKSSA-N 236.290 1.489 0 50 BDAA O=c1[nH]ccc2cc(OC3CCNCC3)ccc12 34603838 IPEXHQGMTHOKQV-UHFFFAOYSA-N 244.294 1.659 0 50 BDAA in-man CN(C)[C@H]1CCCN(C(=O)c2ccc[nH]2)CC1 72154657 BDIKSZMDQGLIBG-NSHDSACASA-N 235.331 1.571 0 50 BDAA O=C(Nc1ccncn1)N1CCC(F)(F)C1 336182157 UKKQDPYJNVBMGQ-UHFFFAOYSA-N 228.202 1.350 0 50 BDAA O=C1OCCN1C[C@H](O)c1ccccc1 48235703 XAINKWDKGNVXFB-JTQLQIEISA-N 207.229 1.172 0 50 BDAA C[C@H](NC(=O)OC(C)(C)C)[C@@H]1CNC(=O)C1 71766920 HITBMBLWWSAZBH-YUMQZZPRSA-N 228.292 1.036 0 50 BDAA O=C(N[C@H]1CC=CCC1)c1cc(F)c[nH]1 334196649 INRNLPWIKJJUBV-VIFPVBQESA-N 208.236 1.992 0 50 BDAA COc1ccc(O[C@H]2C[C@H](N)C2)cc1F 242620195 PXSRYALPGMUQHV-XWEPSHTISA-N 211.236 1.703 0 50 BDAA N[C@@H](c1nccs1)C1(O)CC(CF)(CF)C1 958527563 CYIHVXTYTQNKJP-ZETCQYMHSA-N 248.298 1.593 0 50 BDAA C=CC(=O)N1CC(C)(C)O[C@@H]2CCC[C@H]21 888098196 GVQXFVGEAXSJHM-NXEZZACHSA-N 209.289 1.731 0 50 BDAA CC(C)N[C@@H]1[C@@H]2CCO[C@@H]2[C@H]1N1CCCCC1 1565527431 BTIVGCBELPLBOT-CRWXNKLISA-N 238.375 1.626 0 50 BDAA Cc1ccc(NC(=O)N(C)CCO)c(F)c1 304234505 JSAUQLLZSBQYHW-UHFFFAOYSA-N 226.251 1.590 0 50 BDAA C[C@@H](c1ccccn1)N(C)c1cc(=O)n(C)cn1 408523636 LXSMOOZDAGWWCE-JTQLQIEISA-N 244.298 1.373 0 50 BDAA NS(=O)(=O)C[C@@H]1CCC2(CCCCCC2)O1 1772717111 YCPFOHFZHHBDDX-JTQLQIEISA-N 247.360 1.547 0 50 BDAA CC(C)(C)c1nc(N[C@@H]2CCC[C@@H]2O)no1 195575481 CFEWCCJZDOIRRA-SFYZADRCSA-N 225.292 1.692 0 50 BDAA O=C(O)c1ccc(C(F)(F)F)[nH]c1=O 154422 JPOIZUVDMRHIIT-UHFFFAOYSA-N 207.107 1.092 0 50 BDAA in-vitro COc1cc(O)c(C(C)=O)c(OC)c1O 337360 JQIYCACQAOMVTI-UHFFFAOYSA-N 212.201 1.318 0 50 BDAA in-vitro COC(=O)c1cnc2c(c1)nc(O)n2CC(C)C 1800412295 XINISGWADVSEPJ-UHFFFAOYSA-N 249.270 1.580 0 50 BDAA C1CC(c2nc([C@H]3CN4CCC[C@H]4CO3)no2)C1 225599830 HYNXAULQTVKROM-WDEREUQCSA-N 249.314 1.873 0 50 BDAA CN(CC1(C)COC1)C(=O)c1cncc(F)c1 628673271 AZGNLPPFJHUMDT-UHFFFAOYSA-N 238.262 1.329 0 50 BDAA CC[C@]1(C(=O)NC[C@H](C)SC)CCNC1 122372487 JJQFPSZRFOBAOO-ONGXEEELSA-N 230.377 1.244 0 50 BDAA OC[C@@H]1CNC[C@H]1c1cc(F)ccc1F 34927136 VWUALDZGFPMIST-OIBJUYFYSA-N 213.227 1.260 0 50 BDAA in-vitro CC(C)(C)OC(=O)N[C@@H]1CCCC[C@H]1N 4202981 AKVIZYGPJIWKOS-RKDXNWHRSA-N 214.309 1.781 0 50 BDAA in-vitro CC(C)(C)OC(=O)N[C@H]1CC[C@H]1CC(=O)O 259478639 XEJQQXKDTNNNMU-YUMQZZPRSA-N 229.276 1.764 0 50 BDAA CC(C)[C@@]1(C)C[C@@H]1N=c1ccc(C(=O)O)n[nH]1 397177812 HMNJMAOFVBCCDW-JOYOIKCWSA-N 235.287 1.443 0 50 BDAA Cc1nc(CN[C@@H]2CO[C@@H]3CCCC[C@H]23)no1 1875340964 AQHUBTPUHCOMPI-GMTAPVOTSA-N 237.303 1.425 0 50 BDAA O=C1Nc2c(F)ccc(Br)c2C1=O 36751615 GEILBCZHJGIPBQ-UHFFFAOYSA-N 244.019 1.723 0 50 BDAA in-vitro CC1(C)C(=O)N[C@@H]2CC[C@@H](C(=O)O)C[C@@H]21 1772716123 QXLIXMLOBUMALG-GJMOJQLCSA-N 211.261 1.012 0 50 BDAA C=CC(=O)NCC1(CC(N)=O)CCCCC1 1776007254 HDZAJJXYWKUDNG-UHFFFAOYSA-N 224.304 1.115 0 50 BDAA c1cnc(N[C@@H]2CCC[C@@H]3OCC[C@H]32)cn1 252487113 RLOVSULUEVQHBV-AXFHLTTASA-N 219.288 1.846 0 50 BDAA C[C@@H](C(=O)O)N(C(=O)c1ccco1)C1CC1 261575742 JUVFODNUSLLBKT-ZETCQYMHSA-N 223.228 1.357 0 50 BDAA Cc1cnc(CN2CCCN(C(C)C)CC2)cn1 69080912 WTCGMNOGXVUVMT-UHFFFAOYSA-N 248.374 1.701 0 50 BDAA COc1ccnc(NC[C@@]2(C)CCOC2)n1 309883784 XACCMMULODHMBE-LLVKDONJSA-N 223.276 1.324 0 50 BDAA CN(C)C(=O)NC1CC(C)(C)N(O)C(C)(C)C1 140659 YNQJGNRWCBGNIP-UHFFFAOYSA-N 243.351 1.668 0 50 BDAA CN1CCN(C(=O)C2CCC2)Cc2cccnc21 872295162 OXUDMLMOAMHBKG-UHFFFAOYSA-N 245.326 1.660 0 50 BDAA CC(=O)N1CCC[C@]1(C(=O)O)c1ccccc1 229935 HPDYRXSDZGHOHS-CYBMUJFWSA-N 233.267 1.609 0 50 BDAA C1COC2(CCC3(CC2)OCCCO3)OC1 397499 TTZKKSNZFKUTEN-UHFFFAOYSA-N 228.288 1.827 0 50 BDAA Cc1cccc2sc(NS(C)(=O)=O)nc12 614970 CAFIVLNFNMSMFO-UHFFFAOYSA-N 242.325 1.976 0 50 BDAA COC(=O)C[C@@H](O)[C@@H]1CCOC(C)(C)C1 759368 DGNIFLSWIJRBGG-RKDXNWHRSA-N 216.277 1.116 0 50 BDAA O=C1CCC(=O)N1OCCCOc1ccccc1 2868339 DAPUAIYJYZQKMO-UHFFFAOYSA-N 249.266 1.536 0 50 BDAA CS(=O)(=O)Cc1ccc(F)cc1F 4290597 NEFFOLXTDBJOML-UHFFFAOYSA-N 206.213 1.509 0 50 BDAA COCCn1c(-c2ccccc2)cnc1N 4385516 FDYBUMWSPGPHLS-UHFFFAOYSA-N 217.272 1.779 0 50 BDAA CC(=O)N(CC(=O)O)c1cccc(Cl)c1 4542290 VDASTFKYVVCCAL-UHFFFAOYSA-N 227.647 1.778 0 50 BDAA C[C@H]1C[C@@H](C)C[C@H](CCS(=O)(=O)CCO)C1 246164673 DWDDYXLHIPJTQV-GDNZZTSVSA-N 248.388 1.856 0 50 BDAA O=C1Nc2ccccc2/C1=C/NC1CC1 100523109 FTUMSJUTVDMJOY-YFHOEESVSA-N 200.241 1.732 0 50 BDAA Cn1cc(C(=O)O)c(C(=O)Nc2ccccc2)n1 12397376 LQOSFXBYYYPVEO-UHFFFAOYSA-N 245.238 1.371 0 50 BDAA C[C@@H]1CNCCN1C(=O)CCCc1ccccn1 124309936 NHAAVMMDEBWKKP-GFCCVEGCSA-N 247.342 1.225 0 50 BDAA O=C1NC[C@@H]2CN(Cc3ccccc3)CC[C@H]12 238855469 RZDNWXGLKFTFQQ-OLZOCXBDSA-N 230.311 1.255 0 50 BDAA COC1([C@H](C)NC(=O)C2CC(=O)C2)CCC1 334135694 YENCTTSXOGVHMD-QMMMGPOBSA-N 225.288 1.039 0 50 BDAA C[C@H]1CN(CCCOc2ccccc2)CCN1 40456396 IHKBNNAWHIZIEW-ZDUSSCGKSA-N 234.343 1.749 0 50 BDAA O=C(NC1CC1)C1[C@H]2[C@H]3C4CC5[C@H]3[C@H]5[C@H]4[C@H]12 239433506 XUHHGPGOEJXCPW-ZZZXDHPMSA-N 215.296 1.269 0 50 BDAA CCOC(=O)[C@@H]1C[C@@H]2CC(F)(F)CC[C@H]2CN1 242495126 FVSPFMPFQRIVIH-AEJSXWLSSA-N 247.285 1.963 0 50 BDAA Cn1cncc1CCN1CCC[C@](C)(F)C1 298165448 SXWVENNBAXJHRO-LBPRGKRZSA-N 225.311 1.787 0 50 BDAA CC(C)(C)OC(=O)c1cc(C(=O)O)ccn1 390821980 AGVTVUAYYAWTPP-UHFFFAOYSA-N 223.228 1.735 0 50 BDAA COC(=O)c1cc(F)c2c(c1)CCNC2 394751994 NLRFKEYYDYUBRG-UHFFFAOYSA-N 209.220 1.258 0 50 BDAA CC[C@@](C)(N)CNC(=O)NC1CCCCC1 725254773 BDWDOZQHXIOLRV-GFCCVEGCSA-N 227.352 1.746 0 50 BDAA Cn1nc(Br)cc1-c1cc[nH]n1 725273271 RVJIQMAQWKLUOC-UHFFFAOYSA-N 227.065 1.573 0 50 BDAA Cc1ccc(C(=O)N2CCN(C)CC2)cc1C 29949 WIUWCWJEFLEOEQ-UHFFFAOYSA-N 232.327 1.691 0 50 BDAA CC(C)(O)Cn1ncnc1-c1ccc(F)cc1 670446889 ZPNXQGRDCOASIE-UHFFFAOYSA-N 235.262 1.855 0 50 BDAA C[C@H]1CNCCCN1C(=O)OC(C)(C)C 44136953 FPUHWSHGYILARO-VIFPVBQESA-N 214.309 1.605 0 50 BDAA in-vitro Cc1[nH]ccc1C(=O)N[C@@H]1CCn2ccnc21 1353699734 LVFRCXSBYJUPCK-SNVBAGLBSA-N 230.271 1.394 0 50 BDAA CCC(O)(CC)CSc1ncnn1C 164708282 ZAJFXFVCZAVTBK-UHFFFAOYSA-N 215.322 1.458 0 50 BDAA COC(=O)[C@@H]1CCN(c2ccccn2)C[C@@H]1C 276836922 FWYXKMHRSIVDDV-WDEREUQCSA-N 234.299 1.717 0 50 BDAA Cc1ccc(OCC(=O)Nc2cc(C)no2)nc1 170615490 RJYKDWHCOJBRSQ-UHFFFAOYSA-N 247.254 1.704 0 50 BDAA Cc1cnccc1CNC(=O)[C@@H]1CCCO[C@H]1C 190553211 VVQXVIOJGAWCTH-WCQYABFASA-N 248.326 1.821 0 50 BDAA Cn1cccc1C(=O)N1C[C@H]2CC[C@H]1[C@H](CO)C2 585113965 QLXVQDUVJOPIDR-SRVKXCTJSA-N 248.326 1.258 0 50 BDAA CCc1nccn1C[C@H](C)NCCc1ncc[nH]1 1506426374 OIHJNJPEUXXIFZ-NSHDSACASA-N 247.346 1.389 0 50 BDAA CC(C)(C)OC(=O)N[C@@H](CC1CC1)C(=O)O 2569775 GKRRTFCDSZGFSZ-QMMMGPOBSA-N 229.276 1.764 0 50 BDAA in-vitro O=C(c1cnn[nH]1)N(CC(F)F)CC1CCC1 331962099 KIDSHZVMFMHQQM-UHFFFAOYSA-N 244.245 1.312 0 50 BDAA CC(C)c1nnc(SCC(=O)O)[nH]1 10494648 VDIOBBLMXDLMPH-UHFFFAOYSA-N 201.251 1.105 0 50 BDAA in-vitro OC1CCN(c2ccnc(Cl)n2)CC1 16678718 WKJWKWOJWJVUCQ-UHFFFAOYSA-N 213.668 1.091 0 50 BDAA in-vitro CCC(=O)N1CCN(c2ccc(OC)nc2)CC1 1857668145 HOQYOFAYSXFDAR-UHFFFAOYSA-N 249.314 1.149 0 50 BDAA C=CC(=O)NCc1ccc2c(c1)CCO2 848979007 HQFWOONRYBLTRF-UHFFFAOYSA-N 203.241 1.424 0 50 BDAA CC[C@@]12C[C@H]1CN(C(=O)CCc1cnccn1)C2 1772804835 FPVHLUCGRPYCAH-FZMZJTMJSA-N 245.326 1.668 0 50 BDAA Cc1nc2n[nH]c(N)c2c2c1CCCC2 5129887 OMMLCDXEYXHSFI-UHFFFAOYSA-N 202.261 1.727 0 50 BDAA OC[C@H]1CCCN(C2Cc3ccccc3C2)C1 5776348 RAZZBNCWCCMMGG-LBPRGKRZSA-N 231.339 1.858 0 50 BDAA Cc1cc(C(=O)NC[C@H]2CCCO2)cs1 13331159 OFOPIJULKKUJCX-SNVBAGLBSA-N 225.313 1.965 0 50 BDAA O=C(O)c1cc([S@](=O)O)ccc1Cl 167036697 CTBSLETVXYDOMD-UHFFFAOYSA-N 220.633 1.619 0 50 BDAA Cc1nsc(NC(=O)CC(F)(F)F)n1 266342063 LSOZWLXDIIEVQM-UHFFFAOYSA-N 225.195 1.737 0 50 BDAA CCOc1ccccc1N1C(=O)C=CC1=O 131766 RRXDDBJMCPRNNO-UHFFFAOYSA-N 217.224 1.515 0 50 BDAA biogenic,in-vitro Cc1n[nH]cc1C(=O)N1CC(C(F)(F)F)C1 585105596 PSLLQSJEYYMCOB-UHFFFAOYSA-N 233.193 1.352 0 50 BDAA C[C@@H](O)c1cccc(Br)n1 33414632 WOLKOZYBCJFJCM-RXMQYKEDSA-N 202.051 1.897 0 50 BDAA in-vitro CC(C)OCCCC(=O)N=S1(=O)CCCC1 864094223 LLEGEUDMKGARPL-UHFFFAOYSA-N 247.360 1.980 0 50 BDAA CC(C)NCCN[C@@H]1CCC[C@]1(C)CO 253393546 HESKUXBLJCRNJM-VXGBXAGGSA-N 214.353 1.125 0 50 BDAA COc1ccc(CN(C)Cc2nnc(C)o2)cn1 676721267 LUOPDUUKMHUPMX-UHFFFAOYSA-N 248.286 1.414 0 50 BDAA COC(=O)c1sc(=S)n(C)c1C 181115 VFLRRXMFSGVOSJ-UHFFFAOYSA-N 203.288 1.911 0 50 BDAA Nc1nc2ccc(N3CCOCC3)cc2s1 531558 JDHQHFVILFUOFG-UHFFFAOYSA-N 235.312 1.715 0 50 BDAA COc1cc2c(cc1OC)C[C@@H](C)NC2 4262281 SRXUBSWMMKWIBE-MRVPVSSYSA-N 207.273 1.738 0 50 BDAA CCc1nnc2sc(-c3ccncc3)nn12 4487540 YLTYLWXRINZSCI-UHFFFAOYSA-N 231.284 1.810 0 50 BDAA CC(C)c1cc([C@H]2NCCc3[nH]cnc32)on1 67740593 BFSZTSIYMDUIPI-GFCCVEGCSA-N 232.287 1.756 0 50 BDAA CC(=O)OCc1cc2cc(C)ccc2[nH]c1=O 8619745 FDLFCBBISJNYKT-UHFFFAOYSA-N 231.251 1.900 0 50 BDAA O=c1c(Br)c[nH]c2cccnc12 8691914 WFUHSKVVKSKPAI-UHFFFAOYSA-N 225.045 1.686 0 50 BDAA Cc1nc(-c2ccccc2)nc(O)c1CC(=O)O 8964399 BEJFMSFRYZHYHL-UHFFFAOYSA-N 244.250 1.785 0 50 BDAA CCC1(CC)[C@@H](N(C)C(=O)[C@H](C)N)C[C@H]1OC 225341514 PTQYFNJOKSJNHQ-GARJFASQSA-N 242.363 1.386 0 50 BDAA CC(=O)N[C@@](C)(CCc1ccccc1)C(=O)O 111060622 AMAVRLVZZPHDCL-ZDUSSCGKSA-N 235.283 1.599 0 50 BDAA CCC(=O)Nc1ccnc(OCCOC)c1 225552515 LTXWURWDYPDLTF-UHFFFAOYSA-N 224.260 1.455 0 50 BDAA CCCn1c(=O)n(CC)c(=O)c2ccccc21 9926697 DDMRKPMKLPRXSC-UHFFFAOYSA-N 232.283 1.593 0 50 BDAA CC(=O)N1CCN(Cc2ccccc2)CC1 20174572 FNLXJRLWMCLBRC-UHFFFAOYSA-N 218.300 1.351 0 50 BDAA O=C1CC[C@H](c2nc(-c3ccsc3)no2)CN1 20537839 LQFNZDIQPGPMPL-ZETCQYMHSA-N 249.295 1.792 0 50 BDAA CC(C)(C)OC(=O)NCCCCCN 2557990 DPLOGSUBQDREOU-UHFFFAOYSA-N 202.298 1.640 0 50 BDAA biogenic,in-vitro O=C(O)Cc1nc(-c2ccccc2)no1 2537758 FTUATJKDOQCWME-UHFFFAOYSA-N 204.185 1.364 0 50 BDAA in-vitro CCOC(=O)c1cn(C)c2sccc2c1=O 38458084 SPIIWPWTGFLKOM-UHFFFAOYSA-N 237.280 1.777 0 50 BDAA O=C(CCc1cnc[nH]1)N1CCCCCO1 329358154 WWVUCAMVPYVZMX-UHFFFAOYSA-N 223.276 1.286 0 50 BDAA COCCNC(=O)c1ccc(OC)c(Cl)c1 72446671 UTKQCQROXCTBCV-UHFFFAOYSA-N 243.690 1.725 0 50 BDAA C[C@@]1(F)CCCN(Cc2csnn2)C1 336215301 JHENVGMFGYDQLG-SECBINFHSA-N 215.297 1.862 0 50 BDAA COCc1ccc(C(=O)N2CC[C@@H](CN)C2)cc1 178574964 DLQHGNDMEUWMFI-LBPRGKRZSA-N 248.326 1.254 0 50 BDAA Cc1nn(C)c(N)c1Cc1cccs1 44125327 QQLWAXMJKZHCBW-UHFFFAOYSA-N 207.302 1.963 0 50 BDAA C[C@@H](c1ccco1)n1cc(-c2ncc[nH]2)nn1 91894570 QKGDYPRDYKGSBD-QMMMGPOBSA-N 229.243 1.871 0 50 BDAA Cc1nc(C(=O)NCC2CC(F)(F)C2)c[nH]1 294413063 XOYNQKWOGLBCOA-UHFFFAOYSA-N 229.230 1.493 0 50 BDAA O[C@@H]1CCN(c2ccnc(-c3ccoc3)n2)C1 534581966 PCZGDGBITOONMW-SNVBAGLBSA-N 231.255 1.308 0 50 BDAA C[C@H](O)CN(CCCO)Cc1ccccc1 266093416 ZKLLAWPNFHRHKM-LBPRGKRZSA-N 223.316 1.252 0 50 BDAA Cc1nc(Br)cn2ccnc12 44120681 GXWNSJYVSIJRLS-UHFFFAOYSA-N 212.050 1.800 0 50 BDAA in-vitro CCc1ncc(CN(C)Cc2c[nH]nc2C)cn1 584899226 LWOPPFPONFSIOW-UHFFFAOYSA-N 245.330 1.703 0 50 BDAA CCC[C@@H]1CN(c2cc(CC)ncn2)CCN1 585139258 IBGOYRZOYDDVKL-GFCCVEGCSA-N 234.347 1.617 0 50 BDAA C=CC(=O)N1CCN(C)c2ncccc2C1 1338395015 QGQLDPOQYCIYAK-UHFFFAOYSA-N 217.272 1.046 0 50 BDAA CC(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 67800956 LCOCMEGQRKOYAP-VIFPVBQESA-N 228.292 1.132 0 50 BDAA in-vitro CCNC(=O)COc1cccc(Cl)c1 5456344 VSMHWXJETLFZPG-UHFFFAOYSA-N 213.664 1.855 0 50 BDAA CC(C)[C@H]1C[C@H](NC(=O)c2cncnc2)CCO1 273689160 HLZMFSMNRMREFO-VXGBXAGGSA-N 249.314 1.410 0 50 BDAA O=c1cc(COCc2ccccc2)nc[nH]1 87489354 QKUDVCRFJAGXAL-UHFFFAOYSA-N 216.240 1.487 0 50 BDAA in-vitro COC(=O)c1cc(-c2nccs2)on1 90513800 OJDXFHLYVJEQMK-UHFFFAOYSA-N 210.214 1.585 0 50 BDAA in-vitro C[C@H]1CC(C)(C)C[C@@H]1NCCCOCCO 193146416 RNHOWAPWAVDAKI-RYUDHWBXSA-N 229.364 1.800 0 50 BDAA CCN1CCC[C@@H]1CN1CCC(C(=O)O)CC1 1506411008 YTODNSNAKQBHBS-GFCCVEGCSA-N 240.347 1.267 0 50 BDAA C[C@@H](CNC(=O)c1cccs1)CN(C)C 2961501 IUDYBWHGRVWQFJ-VIFPVBQESA-N 226.345 1.676 0 50 BDAA COC[C@@H](C)NC(=O)c1ccccc1F 31008 KRJBIAJGIQFPHS-MRVPVSSYSA-N 211.236 1.590 0 50 BDAA CCN1CCN(c2ccccc2N)CC1 818814 LADVCVCLTOOIQU-UHFFFAOYSA-N 205.305 1.411 0 50 BDAA in-vitro CCNCCS(=O)(=O)c1ccc(C)cc1 1948010 FQDYSHSSSNRQFG-UHFFFAOYSA-N 227.329 1.378 0 50 BDAA in-vitro O=S(=O)(c1ccccc1)C1CCNCC1 2513162 PMIWSPDQRMEORO-UHFFFAOYSA-N 225.313 1.212 0 50 BDAA in-vitro C[C@H](N)C(=O)N1CCC[C@@H]2CCC[C@@H](C)[C@H]21 230305499 BGLHZGJZCRWPCM-NOOOWODRSA-N 224.348 1.761 0 50 BDAA N[C@@H](CC1CCC(F)(F)CC1)C(=O)O 725626148 LXHJNUVCXGOEQF-ZETCQYMHSA-N 207.220 1.614 0 50 BDAA CC(C)c1nc(=N[C@@H]2CC23CCOCC3)o[nH]1 333758212 ZDXDTZUOTUWMGW-SECBINFHSA-N 237.303 1.596 0 50 BDAA CCc1cnc(CNC(=O)C(C)(C)COC)[nH]1 1638185972 RNVGGPMMPUZCKT-UHFFFAOYSA-N 239.319 1.261 0 50 BDAA O=C(O)CNC(=O)C[C@@H]1CCc2ccccc21 675947020 DRSZPEIPKKGDJC-JTQLQIEISA-N 233.267 1.307 0 50 BDAA O[C@@H]1C[C@@H]2CN(C[C@H](O)c3ccccc3)C[C@@H]2C1 1775982383 LBNBOFMGNWMMSG-XGUBFFRZSA-N 247.338 1.423 0 50 BDAA N[C@@H]1COc2c(Br)cccc21 19875256 PYXLHRQWAAAYSM-SSDOTTSWSA-N 214.062 1.841 0 50 BDAA C=CC(=O)N[C@H]1CCc2c(OC)cccc21 848979347 NLIPBXLWGRYEON-NSHDSACASA-N 217.268 1.985 0 50 BDAA C[C@@H]1C[C@H]1c1nc(-c2ccc(N)nc2)no1 874435269 QBUFWJZDUZPIHD-HTRCEHHLSA-N 216.244 1.837 0 50 BDAA Cc1cnc(NC(=O)[C@@H]2CC[C@@H]3C[C@@H]32)o1 1875295289 DNUGBJDXZDFYPR-HLTSFMKQSA-N 206.245 1.968 0 50 BDAA CSCC(=O)NCc1cncn1C1CC1 670446592 ZMJSZWBBYMDHBR-UHFFFAOYSA-N 225.317 1.197 0 50 BDAA CN1CC[C@H]2CC[C@@H](C1)N2CCCn1cccn1 670441728 BROYKQGHAUBMDD-KGLIPLIRSA-N 248.374 1.442 0 50 BDAA O=C(c1cccc2nc(CO)[nH]c12)N1CCCC1 905020757 WIBIKWRCGHXPFZ-UHFFFAOYSA-N 245.282 1.291 0 50 BDAA COC(=O)CC[C@]1(C)CN(C)[C@H](C)CC1=O 208145 KIOGZDPPKUPOPV-BXKDBHETSA-N 227.304 1.239 0 50 BDAA O=C(O)CCc1nc(-c2ccccc2F)no1 211877 OOHZXPIDNZNTAY-UHFFFAOYSA-N 236.202 1.893 0 50 BDAA O=C(O)c1ccncc1Br 332355 AVXWWBFBRTXBRM-UHFFFAOYSA-N 202.007 1.542 0 50 BDAA in-vitro CCOC(=O)[C@H](C(C)=O)c1ccccc1 1693436 PWRUKIPYVGHRFL-LLVKDONJSA-N 206.241 1.922 0 50 BDAA O=C1CSC(=O)N1c1ccc(O)cc1 2229615 ZTQGVJBDYPAEGW-UHFFFAOYSA-N 209.226 1.592 0 50 BDAA O=C(O)Cn1nc(C(F)(F)F)cc1C1CC1 2549588 WAWOVUXKYBKOBQ-UHFFFAOYSA-N 234.177 1.864 0 50 BDAA COc1ccc(OC)c(NC(=O)CN(C)C)c1 3347112 AJWPRNLUAAWUPU-UHFFFAOYSA-N 238.287 1.204 0 50 BDAA Cc1ccc(N[C@@H]2CCS(=O)(=O)C2)cc1 3865852 OYIYNRJSSMVTOA-LLVKDONJSA-N 225.313 1.594 0 50 BDAA CNC(=O)C1CCN(C(=O)OC(C)(C)C)CC1 4242195 WPKSHDLVXHJHKV-UHFFFAOYSA-N 242.319 1.380 0 50 BDAA CCOC(=O)NC1CCN(CC)CC1 4749899 HMRHKULRAODIIC-UHFFFAOYSA-N 200.282 1.217 0 50 BDAA CCOC(=O)c1cc(=O)c2ccccc2[nH]1 8628503 UACLREXZGKWWIC-UHFFFAOYSA-N 217.224 1.705 0 50 BDAA CCN(C[C@H]1COC(N)=N1)c1ccccc1 113977849 PPONHQQJLWPUPH-JTQLQIEISA-N 219.288 1.226 0 50 BDAA in-vitro NC(=S)NNc1ccc(Cl)cc1 6512470 XJVVZHDEYSKSHF-UHFFFAOYSA-N 201.682 1.500 0 50 BDAA biogenic,in-vitro CCc1nc(C)c(CN[C@H](C)c2n[nH]c(C)n2)[nH]1 1506399124 ZEHXXCJMHHYWBJ-MRVPVSSYSA-N 248.334 1.558 0 50 BDAA C[C@H](Oc1ccccc1-c1cncnc1)C(N)=O 32576618 SRLBDHFHDREYDW-VIFPVBQESA-N 243.266 1.396 0 50 BDAA C[C@@H]1CC[C@H](NCCNC(=O)C2CC2)C[C@H]1C 253369275 ANKKXYNZXLKOTE-WZRBSPASSA-N 238.375 1.927 0 50 BDAA O=C(Nc1ccc(F)cn1)[C@@H](O)C1CCC1 335391326 OLDHPHNIXONVPZ-JTQLQIEISA-N 224.235 1.320 0 50 BDAA C[C@@H]1C[C@@H](C)[C@H](C(=O)N2CC(OC(F)F)C2)O1 337624724 RAVQWONSASSDQU-ZXFLCMHBSA-N 249.257 1.250 0 50 BDAA O=C1NCCc2c1n1c3c(cccc23)CCC1 44127098 ZHXXJERKTZCTBH-UHFFFAOYSA-N 226.279 1.873 0 50 BDAA CCCOC(=O)[C@H](O)CCc1ccccc1 44123509 VRNQMXKDVILCIC-GFCCVEGCSA-N 222.284 1.933 0 50 BDAA C[C@H](N[C@@H](CCO)C(C)(C)C)c1ncc[nH]1 286275140 VSTFQCZRKIMLIJ-UWVGGRQHSA-N 225.336 1.857 0 50 BDAA Cc1cccc2c1NC(=O)C21CCOCC1 235769255 SXROIVWYRXMJCA-UHFFFAOYSA-N 217.268 1.995 0 50 BDAA CC(=O)O[C@@H]1CC[C@@H]2[C@@H]1CC[C@H]2OC(C)=O 147247377 HYVIARUUVHVLHF-WRWGMCAJSA-N 226.272 1.670 0 50 BDAA NS(=O)(=O)c1c(F)ccc(Cl)c1Cl 263624369 PURKCLCGUANNEX-UHFFFAOYSA-N 244.074 1.780 0 50 BDAA c1ccc(C2(N3CCNCC3)CC2)cc1 51943579 WIFPWYFVWPLROU-UHFFFAOYSA-N 202.301 1.581 0 50 BDAA in-vitro Cc1nn(CC(=O)N2CC(C)C2)c2ncccc12 935667716 UMBCCHUYTWSHHM-UHFFFAOYSA-N 244.298 1.218 0 50 BDAA C[C@@H](CN(C)CCO)NCc1cccc(F)c1 952973854 SBISKFNPVRWOAG-NSHDSACASA-N 240.322 1.228 0 50 BDAA C[C@H](C(N)=O)[S@@](=O)CC1CCCCC1 170979219 QAJSUUAIZXDZDZ-CLAHSXSESA-N 217.334 1.189 0 50 BDAA Cc1nsc(N2CC[C@@H](N(C)C)[C@H]2C)n1 408518493 KPHBZVNQNSLBPE-VXNVDRBHSA-N 226.349 1.375 0 50 BDAA c1ccc(CN2CC[C@H]3CNC[C@H]3C2)cc1 82369460 DUZSGEYBDJCPRP-KBPBESRZSA-N 216.328 1.728 0 50 BDAA in-vitro CC[C@H]1C[C@@H](C(=O)N2CCCCO2)CCO1 170603946 HUPHXPAOLWXDSF-QWRGUYRKSA-N 227.304 1.746 0 50 BDAA Fc1c(Cl)ncnc1N1CC[C@H](F)C1 1615614910 RQHPVXQDOLFCED-YFKPBYRVSA-N 219.622 1.817 0 50 BDAA N[C@H](CC(=O)O)c1ccc(Br)cc1 129901 RBOUYDUXPMAYMJ-MRVPVSSYSA-N 244.088 1.924 0 50 BDAA in-vitro C[C@@H]1C[C@@H]1C(=O)N[C@@H]1CC[C@@H](C(=O)O)C1 221797560 XHPYETVGMMJXTR-BGZDPUMWSA-N 211.261 1.012 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@H]2CC[C@H](C1)[C@@H]2N 307008728 HLEQZRPOOJVDHJ-MYJAWHEDSA-N 226.320 1.591 0 50 BDAA CC(=O)c1ccc(N2CCC(O)CC2)cc1 2164606 QIRDRCRLHRQMQT-UHFFFAOYSA-N 219.284 1.850 0 50 BDAA in-vitro COC(=O)c1cccc(Br)n1 8698160 SGNCOKUHMXLGAH-UHFFFAOYSA-N 216.034 1.631 0 50 BDAA in-vitro O=C(O)C1(c2cccnc2)CC(F)(F)C1 757190655 NUBHKOCICKFOLV-UHFFFAOYSA-N 213.183 1.833 0 50 BDAA Cc1ccc(C(=O)NC2CCN(C)CC2)cc1 16603262 XFLUXMQFTGLZIJ-UHFFFAOYSA-N 232.327 1.819 0 50 BDAA C1CCC2(C1)OC[C@@H](CN1CCOCC1)O2 19885105 XGXDCYCCRHUSNO-LLVKDONJSA-N 227.304 1.004 0 50 BDAA CCOC(=O)[C@H](C)N1C[C@H](C)O[C@@H](C)C1 169619798 VRPVHBYXXVIEBV-GUBZILKMSA-N 215.293 1.047 0 50 BDAA O=C(N[C@@H]1CC[C@@H]1C(=O)O)OCc1ccccc1 1767989 ZNRUEEQIUVKKBL-WDEREUQCSA-N 249.266 1.776 0 50 BDAA in-vitro O=C(c1ccccc1)c1c[nH]c(C(=O)O)c1 2585581 ZAOGOXQEINPQGB-UHFFFAOYSA-N 215.208 1.944 0 50 BDAA in-vitro O=Cc1cccc(F)c1N1CCOCC1 14628790 PHFOFAFGLSWNPJ-UHFFFAOYSA-N 209.220 1.475 0 50 BDAA in-vitro C[n+]1ccccc1COc1cccc(C=O)c1 337658 IKPVBRGJYWQXJW-UHFFFAOYSA-N 228.271 1.903 0 50 BDAA CCOc1ccc(N2C(=O)CCC2=O)cc1 31531 NBGGPAMRRAPEJW-UHFFFAOYSA-N 219.240 1.739 0 50 BDAA O=C(O)c1c(F)c(F)c(F)c(F)c1C(=O)O 56519 YJLVXRPNNDKMMO-UHFFFAOYSA-N 238.092 1.639 0 50 BDAA NC(=O)C1CCN(CC2CCCCC2)CC1 216363 AETBEQZQPPCSBI-UHFFFAOYSA-N 224.348 1.764 0 50 BDAA COC(=O)c1cc(NC(C)=O)ccc1OC 389184 OICCRSUCOIYODF-UHFFFAOYSA-N 223.228 1.440 0 50 BDAA CC1(C)OCC2(CO1)COC(C)(C)OC2 391489 FXNYIMQQJPZQKN-UHFFFAOYSA-N 216.277 1.539 0 50 BDAA COc1ccc(OC[C@@H]2CNC(=O)O2)cc1 531590 QYZDEEHEJPYXDQ-JTQLQIEISA-N 223.228 1.182 0 50 BDAA COC(=O)[C@H](C)NC(=O)OCc1ccccc1 1640317 OMDVFTVXPVXANK-VIFPVBQESA-N 237.255 1.474 0 50 BDAA NC(=O)c1ccc(Br)cc1F 2243299 MJDRFCPNHLHNON-UHFFFAOYSA-N 218.025 1.687 0 50 BDAA biogenic O=c1[nH]c(=O)n(-c2ccccc2)c2ccccc12 2477318 KBDJDLULMQVXJW-UHFFFAOYSA-N 238.246 1.679 0 50 BDAA Cc1ccc2occ(C(=O)O)c(=O)c2c1 2583687 QCLPFMIJXRWBNI-UHFFFAOYSA-N 204.181 1.800 0 50 BDAA O[C@@]1(C(Cl)(Cl)Cl)CC=NO1 4280694 VHZMBXBPSPAPRH-VKHMYHEASA-N 204.440 1.451 0 50 BDAA C[C@H]1CCCN(CC(=O)Nc2nccs2)C1 6700375 KWMYDXUWXXUDFV-VIFPVBQESA-N 239.344 1.814 0 50 BDAA Ic1ccn2cnnc2c1 59864404 KQTSOSULAYFHBH-UHFFFAOYSA-N 245.023 1.334 0 50 BDAA CC(C)CNC(=O)C[C@H]1CCC(=O)[C@H]1C 225412519 STFSBJXUACXSBF-VHSXEESVSA-N 211.305 1.764 0 50 BDAA CS(=O)(=O)NC[C@@H]1CCCCC1(F)F 307588036 VZWFKBODRUTDTQ-ZETCQYMHSA-N 227.276 1.361 0 50 BDAA CC(C)n1c(S)nnc1CCCO 16625568 UKAJBXZPLRGVOA-UHFFFAOYSA-N 201.295 1.073 0 50 BDAA CC[C@H]1CN(Cc2nccn2C)CC[C@@]1(C)O 67654970 FTNHQYYRXOUOTH-WCQYABFASA-N 237.347 1.403 0 50 BDAA CC(C)c1nnc(NC(=O)[C@@H](C)n2cccc2)[nH]1 127999996 LLJIKEHWLCGGSJ-SECBINFHSA-N 247.302 1.929 0 50 BDAA N[C@H](C(=O)O)c1ccc(F)c(F)c1F 2528424 YRRPRLBVWKKJLS-ZETCQYMHSA-N 205.135 1.188 0 50 BDAA O=C(O)CCCC[C@@H]1SC[C@@H]2N=C(O)N[C@H]12 35024346 YBJHBAHKTGYVGT-ZKWXMUAHSA-N 244.316 1.001 0 50 BDAA endogenous,fda Cc1ccc(-n2nc(C)c(C(=O)O)n2)cc1 5417140 RYGMBAPUMONJEJ-UHFFFAOYSA-N 217.228 1.582 0 50 BDAA NC(=O)CN1CCC(Cc2ccccc2)CC1 6699703 BTJVFOMLHDYBGE-UHFFFAOYSA-N 232.327 1.426 0 50 BDAA C[C@@H](NC(=O)C1CCC1)c1nnc2n1CCCC2 135376823 GBTGQALDKIQELU-SECBINFHSA-N 248.330 1.592 0 50 BDAA CN(C)[C@@H]1CCCN(Cc2ccnn2C)CC1 336541465 JBXJXANPMZAIIU-GFCCVEGCSA-N 236.363 1.336 0 50 BDAA Oc1ccccc1C1(O)[C@H]2[C@H]3[C@@H]4C[C@H]5[C@@H]([C@@H]42)[C@@H]1[C@H]53 248008263 UUNXFWHRVDDFIT-CYQHDKCUSA-N 240.302 1.968 0 50 BDAA CN[C@H]1C[C@@H](NC(=O)OC(C)(C)C)C1 616569052 MCNDOUJOQHVZFB-OCAPTIKFSA-N 200.282 1.262 0 50 BDAA COc1ccc(F)cc1-c1cnn(C)c1N 77331708 CHNSKSVIGAVUIP-UHFFFAOYSA-N 221.235 1.817 0 50 BDAA COc1cccc(CN(C)C(=O)[C@H]2C[C@@H]2C)n1 189266946 BYOHCAIWMAUTJL-ONGXEEELSA-N 234.299 1.705 0 50 BDAA Cc1csc(NC(=O)N2CC[C@@H](O)[C@H]2C)n1 652013460 WVCAYFNKJNAALI-HTQZYQBOSA-N 241.316 1.439 0 50 BDAA CC[C@@](C)(NC(=O)c1cccnc1)C(=O)O 86796354 VESDHGHNWSHSST-LLVKDONJSA-N 222.244 1.065 0 50 BDAA Cc1cnc(NCCNc2cccc(F)n2)nc1 1615586642 WOKOGLMGVMYFEY-UHFFFAOYSA-N 247.277 1.843 0 50 BDAA CC(C)(C)OC(=O)N1CCN(N=O)CC1 114944465 JSDOTLMZJULKCP-UHFFFAOYSA-N 215.253 1.221 0 50 BDAA O=S(=O)(Cc1cccc(Cl)c1)NC1CC1 16578604 YGVIDZFVMQXZKB-UHFFFAOYSA-N 245.731 1.922 0 50 BDAA CN(C)CCCN/C=C1\C(=O)Nc2ccccc21 17837610 BPGFHRADEBCJJX-BENRWUELSA-N 245.326 1.521 0 50 BDAA CN1CCN(Cc2ccc(C(=O)O)cc2)CC1 19850671 ZJUXJQSYXBYFFO-UHFFFAOYSA-N 234.299 1.132 0 50 BDAA in-vitro O=S(=O)(c1ccc(F)cc1)N1CCCC1 300711 BLFZDHIRHPQTDJ-UHFFFAOYSA-N 229.276 1.610 0 50 BDAA in-vitro Nc1ccc2nc[nH]c2c1Br 4240074 CPLQDWOMOJUITO-UHFFFAOYSA-N 212.050 1.908 0 50 BDAA in-vitro c1cnc(N2CCC[C@H](OCC3CC3)C2)cn1 328588525 RWZAXEZZKFDEAP-LBPRGKRZSA-N 233.315 1.872 0 50 BDAA Cc1ncc(C(=O)N[C@H]2COc3ccccc32)[nH]1 336254437 OUDIGSWUPCELIF-NSHDSACASA-N 243.266 1.582 0 50 BDAA C[C@H](c1cccc(F)c1)N1CCNCC1 22121076 IWMQSFIWSOPWQP-SNVBAGLBSA-N 208.280 1.792 0 50 BDAA in-vitro C[C@H]1CCCN(C(=O)N2CCOCC2)C1 4130045 VYDTVSFJMAGVDO-JTQLQIEISA-N 212.293 1.171 0 50 BDAA C=CC(=O)NC[C@@H](O)c1cc(F)c(F)c(F)c1 1776003468 RIJAMBNMQWEPAF-SECBINFHSA-N 245.200 1.440 0 50 BDAA C[C@@H](NCc1ccc(F)cn1)c1nccn1C 341845832 ZHARVPCEQKIIRV-SECBINFHSA-N 234.278 1.805 0 50 BDAA Nc1nc(NCC2CC=CC2)c2ncnc-2[nH]1 717382552 FOFVIYBSCYPOSB-UHFFFAOYSA-N 230.275 1.265 0 50 BDAA Cc1noc(C)c1-c1ncc2c(ncn2C)n1 2100557286 QDOZYVBDISVQDY-UHFFFAOYSA-N 229.243 1.635 0 50 BDAA CC(=O)N1N=C(c2ccncc2)OC1(C)C 50442 KMBRZBHBPUZMDM-UHFFFAOYSA-N 219.244 1.358 0 50 BDAA CCC(=O)Nc1cccc(C(=O)OC)c1 143475 DPKSFUXGSAGHDC-UHFFFAOYSA-N 207.229 1.822 0 50 BDAA CC(=O)Nc1ccc(NS(C)(=O)=O)cc1 230704 BIDKKAWNPIIKKV-UHFFFAOYSA-N 228.273 1.017 0 50 BDAA CC1CCN(c2ccc(N)cc2C(N)=O)CC1 378636 ZSFUVIVVIUJUAA-UHFFFAOYSA-N 233.315 1.604 0 50 BDAA Oc1cccc(I)c1 404435 FXTKWBZFNQHAAO-UHFFFAOYSA-N 220.009 1.997 0 50 BDAA in-vitro O=C1c2cccnc2C(=O)N1Cc1ccco1 429837 YGLQDMONWCTOMG-UHFFFAOYSA-N 228.207 1.471 0 50 BDAA O=C(O)CCCn1cnc2ccccc2c1=O 874591 YDSMKDAFGDSYPS-UHFFFAOYSA-N 232.239 1.261 0 50 BDAA Cn1cnc2nc(Cl)nc(Cl)c21 1581332 HVMUWHZAZGTMJK-UHFFFAOYSA-N 203.032 1.670 0 50 BDAA CCNC(=S)[C@@H]1COc2ccccc2O1 4006619 NFJQAAFNMSNFFI-JTQLQIEISA-N 223.297 1.763 0 50 BDAA O=C(O)c1coc(C(F)(F)F)c1C(=O)O 4228064 CQSHGAIMGIZGHB-UHFFFAOYSA-N 224.090 1.695 0 50 BDAA C[C@@H](NC(=O)Cc1ccccc1)[C@@H]1CCCO1 6700160 AVSMEBRTAXMLQK-YPMHNXCESA-N 233.311 1.913 0 50 BDAA CC[C@H](Oc1ccccc1OC)C(=O)NC 8498923 AFIRMKAPVCRNBT-VIFPVBQESA-N 223.272 1.599 0 50 BDAA CCc1nc2nc3c(cn2n1)C(=O)C[C@@H](C)C3 8731913 AOEFVIQYSZMGDO-ZETCQYMHSA-N 230.271 1.452 0 50 BDAA CCOC(=O)C1CCC(CCO)CC1 116113497 HKANDIBIEMAFCO-UHFFFAOYSA-N 200.278 1.738 0 50 BDAA CC(=O)Nc1nc2cnc(Cl)nc2s1 116518288 DFRWDPNEJKZMQC-UHFFFAOYSA-N 228.664 1.698 0 50 BDAA COc1ccc(-c2cc[nH]n2)cc1CO 67851362 UWFBQLZAKPCBNT-UHFFFAOYSA-N 204.229 1.578 0 50 BDAA C=CC(=O)N1CC[C@@H](n2ncc3ccccc32)C1 328597900 JHGUVEVGTCVIGW-GFCCVEGCSA-N 241.294 1.996 0 50 BDAA CN(C)c1nc(-c2cn[nH]c2)ncc1F 32516010 YXRWFUOCMWRBQK-UHFFFAOYSA-N 207.212 1.072 0 50 BDAA Cc1ccc(S(=O)(=O)N(C)C[C@H]2CO2)cc1 34926211 GFUITOGSNWRXLY-JTQLQIEISA-N 241.312 1.014 0 50 BDAA NNc1nccc(-c2ccc3c(c2)OCO3)n1 72417400 KIAOTMHMGZWUGY-UHFFFAOYSA-N 230.227 1.158 0 50 BDAA Cc1ccc(F)cc1CN(C)c1nncn1C 253415648 RAZOVVLBSVMPLN-UHFFFAOYSA-N 234.278 1.899 0 50 BDAA Cc1cc(C(=O)N(C)CCO)ccc1Cl 125374470 ZWCIWXMIOSRTNH-UHFFFAOYSA-N 227.691 1.713 0 50 BDAA O=Cc1cc(Br)ccc1C(=O)O 35068824 GHVFFWJIPXPVBE-UHFFFAOYSA-N 229.029 1.960 0 50 BDAA Cc1ncn(C[C@](C)(O)C(F)(F)F)c1C 282057757 ZSTCFEOGKBJWES-QMMMGPOBSA-N 222.210 1.813 0 50 BDAA C[C@]1(C(=O)O)CCN(c2ccccn2)C1 261831915 SXNXSPWHYGXMCM-NSHDSACASA-N 206.245 1.383 0 50 BDAA Cc1ccc(OCCNS(C)(=O)=O)c(C)c1 72442203 HDMBVIPVMOLEAE-UHFFFAOYSA-N 243.328 1.231 0 50 BDAA FCC1CN(c2ccnc(C3CC3)n2)C1 334582703 VYMZGATZDVRCKY-UHFFFAOYSA-N 207.252 1.760 0 50 BDAA C[C@H](C(=O)N1CC[C@@H](C(=O)O)C1)c1cccnc1 178258735 SYBBUWGNYIKELO-GXSJLCMTSA-N 248.282 1.118 0 50 BDAA CC(=O)N1c2ccccc2[C@@H]2CNCC[C@@H]21 238062648 VCHMFUOHDGZSMX-AAEUAGOBSA-N 216.284 1.499 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@H]2CN[C@@H]2CC1 90635805 UAPBLNAOCMMCAZ-VHSXEESVSA-N 226.320 1.605 0 50 BDAA CC(=O)c1cc(-c2nc([C@H]3CCOC3)no2)[nH]n1 96161041 HINWDYMSLRUJMS-ZETCQYMHSA-N 248.242 1.166 0 50 BDAA CNc1cc(C)nc(N2C[C@@H](C)[C@@](C)(O)C2)n1 91650767 UWOAQTRFJSVHDK-PELKAZGASA-N 236.319 1.034 0 50 BDAA CN(C)C(=O)[C@@H]1CC[C@@]2(C)C(=O)OC[C@]12C 247942780 AHVKXLPTERWKFB-KPXOXKRLSA-N 225.288 1.054 0 50 BDAA O[C@@H]1COC[C@H]1Nc1ncc(Cl)cc1F 296129242 WMCUZVQWFHGYPD-HTQZYQBOSA-N 232.642 1.046 0 50 BDAA OC1(c2nccn2Cc2ccsn2)CCC1 2325804136 WXWFZBRKCYQQCS-UHFFFAOYSA-N 235.312 1.759 0 50 BDAA NC(=O)C1(NC(=O)c2ccc[nH]2)CCCCCC1 299778726 PPJKFNAVVCCJOJ-UHFFFAOYSA-N 249.314 1.323 0 50 BDAA Cn1nccc1-c1cc(=O)c2ccccc2[nH]1 725257359 LIJBCVCXJUMUBJ-UHFFFAOYSA-N 225.251 1.929 0 50 BDAA O=S(=O)(NC1CCCC1)c1ccccc1 998203 DMLOAFWBQNEOJI-UHFFFAOYSA-N 225.313 1.908 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@H]2CCCN[C@@H]2C1 82359767 LPNOEYLQBVUWGH-VHSXEESVSA-N 226.320 1.605 0 50 BDAA in-vitro CC1(C)C[C@@H]1C(=O)N[C@@H]1c2ccccc2C[C@H]1O 269819488 OXERMCOPFTTWLQ-JHJVBQTASA-N 245.322 1.807 0 50 BDAA CC(=O)N1Cc2ccccc2OC[C@@H]1C 272933517 KGALALZQGBXASO-VIFPVBQESA-N 205.257 1.816 0 50 BDAA CC(C)[C@](C)(CO)NC(=O)c1ccns1 705303925 KZIBAOXPJXCDCA-JTQLQIEISA-N 228.317 1.280 0 50 BDAA c1c(C2CC2)nnn1Cc1nnc(C2CC2)s1 664123849 KEZATSKQJRFMGR-UHFFFAOYSA-N 247.327 1.933 0 50 BDAA CC(C)(C)OC(=O)NCC1(C(=O)O)CC=CC1 722616724 MNIAIOQNUXGOMO-UHFFFAOYSA-N 241.287 1.932 0 50 BDAA CSC[C@H](C)C(=O)N[C@H](C)c1cc(O)n[nH]1 585131549 YXTQOAUWRBZRAH-NKWVEPMBSA-N 243.332 1.292 0 50 BDAA Cc1cc(-c2onc(C)c2C(=O)O)no1 122214 ASBPDKJMOPNMLF-UHFFFAOYSA-N 208.173 1.645 0 50 BDAA in-vitro COc1ccc(CN2C[C@H](C(=O)O)CC2=O)cc1 266706 GQWNIXGHJLCLCG-SNVBAGLBSA-N 249.266 1.128 0 50 BDAA in-vitro CC1(C)C[C@H](NC(=O)Cc2ccon2)CCO1 407982679 JSNJHXSSGIVOQP-SNVBAGLBSA-N 238.287 1.291 0 50 BDAA CN1CCC(Oc2ccc(CO)cc2)CC1 215886314 OZEVXRJEDMOBNK-UHFFFAOYSA-N 221.300 1.652 0 50 BDAA CCOC(=O)COc1ccccc1C(=O)O 1126564 XZDPPXQRJVSKTK-UHFFFAOYSA-N 224.212 1.327 0 50 BDAA in-vitro CNC(=O)C[C@H]1Nc2cc(C)c(C)cc2NC1=O 4138093 YTRBGYCAVZJKJY-LLVKDONJSA-N 247.298 1.172 0 50 BDAA Cc1ccc(C)c(NC(=N)NC(=N)N)c1 5765286 BLPASGLAKXDURP-UHFFFAOYSA-N 205.265 1.133 0 50 BDAA c1ccc2c(c1)CCN(C1CCNCC1)C2 14808485 IKPZUTBWXLFVAL-UHFFFAOYSA-N 216.328 1.797 0 50 BDAA in-vitro C[C@H](CN)N(C)C(=O)c1coc2ccccc12 135235631 UUWHDDJLQOIJJH-SECBINFHSA-N 232.283 1.852 0 50 BDAA C[C@@H](N)C(=O)N1CCCc2ccccc21 19486542 HINSYONMYUFBCT-SECBINFHSA-N 204.273 1.313 0 50 BDAA in-vitro NCC(=O)c1ccc(C(F)(F)F)cc1 34463566 IPAYFXBCHAVJHO-UHFFFAOYSA-N 203.163 1.847 0 50 BDAA in-vitro CC(=O)c1ccc(NC(=O)c2cc[nH]n2)cc1 5067917 PYPWTMLSTCMTBH-UHFFFAOYSA-N 229.239 1.865 0 50 BDAA aggregator O=C(CCN1CCCC1)Nc1nccs1 5605230 QLGCZTXGLAPTGD-UHFFFAOYSA-N 225.317 1.568 0 50 BDAA O=C(O)Cc1cnnn1-c1ccc(Cl)cc1 11888029 KIMOEXUWOCDQTI-UHFFFAOYSA-N 237.646 1.548 0 50 BDAA Cc1ccc(-c2nc(C(N)=O)c(N)o2)cc1 12394806 RSMHDVYJLCPVNY-UHFFFAOYSA-N 217.228 1.331 0 50 BDAA in-vivo NS(=O)(=O)c1ccc(F)cc1C(F)(F)F 19736842 KBGBZUYUQBXKRH-UHFFFAOYSA-N 243.181 1.492 0 50 BDAA C[C@H]1CN(c2ccncc2)C[C@]1(O)C1CC1 709991046 AQOCLVDSMLWRGG-GXFFZTMASA-N 218.300 1.679 0 50 BDAA OCC1CCN(Cc2ccncc2)CC1 2563775 FOCPWJSNYIBBQN-UHFFFAOYSA-N 206.289 1.286 0 50 BDAA in-vitro CC(C)(C)C(=O)Nc1cncc(C(=O)O)c1 6643311 VHYYHNBAUXHABM-UHFFFAOYSA-N 222.244 1.764 0 50 BDAA in-vitro CN[C@H](C)Cc1ccc2c(c1)OCCO2 11596830 UJKWLAZYSLJTKA-SECBINFHSA-N 207.273 1.608 0 50 BDAA biogenic,in-vitro CCC(=O)Nc1ccccc1C(=O)NC 8723101 QFEVNYKIEUNBHZ-UHFFFAOYSA-N 206.245 1.395 0 50 BDAA C[C@H]1C[C@H]1N=c1[nH]nc(-c2cccnc2)s1 1875318685 LTNBRPNQUGHAPN-IONNQARKSA-N 232.312 1.842 0 50 BDAA c1cc2nncn2nc1NC[C@H]1CCCCO1 295635222 XVEXEUHUAFUKOY-SECBINFHSA-N 233.275 1.105 0 50 BDAA Cc1conc1CN[C@@H]1CCNC12CCC2 903470399 AWBMPEMASCIDKX-LLVKDONJSA-N 221.304 1.357 0 50 BDAA O=C(NCc1ccc(F)cc1)c1cccc(=O)[nH]1 205662775 TTYQDJBCFVYYKQ-UHFFFAOYSA-N 246.241 1.444 0 50 BDAA C[C@@](N)(Cc1c[nH]c2ccccc12)C(=O)O 39094 ZTTWHZHBPDYSQB-GFCCVEGCSA-N 218.256 1.512 0 50 BDAA in-vitro CCCN1C(=O)c2ccc(C(=O)O)cc2C1=O 474940 CEWDWKPASIXUDQ-UHFFFAOYSA-N 233.223 1.391 0 50 BDAA Cc1ccc2c(S(=O)(=O)O)ccc(O)c2n1 2023103 RDYCCKHYFOQHOD-UHFFFAOYSA-N 239.252 1.496 0 50 BDAA CC(C)(C)OC(=O)N1CCC(=O)C[C@@H]1C(=O)O 2383863 GPBCBXYUAJQMQM-MRVPVSSYSA-N 243.259 1.040 0 50 BDAA CC1(C(=O)N[C@@H]2c3ccccc3C[C@H]2O)CC1 133390395 OPQKCRVRBLLJBC-VXGBXAGGSA-N 231.295 1.561 0 50 BDAA COc1ccc(-c2nn3cnnc3s2)cc1 3249311 MLKJNYWYWHVNAM-UHFFFAOYSA-N 232.268 1.861 0 50 BDAA CCC(=O)NCCCCCCNC(=O)CC 4745520 CYWRDHXCGCJYTQ-UHFFFAOYSA-N 228.336 1.599 0 50 BDAA CNC(=O)[C@@]12C[C@H]3CC[C@@]1(C)[C@@]3(C)CO2 100920642 CZOXSUWRTCARQD-QTKMDUPCSA-N 209.289 1.328 0 50 BDAA O[C@@H]1CN(Cc2ccccc2)CC(F)(F)C1 307045425 VMTUTXMMOTXNDI-NSHDSACASA-N 227.254 1.889 0 50 BDAA C[C@@H](CNC(=O)c1ccc(F)cc1)CN(C)C 2873324 BUOZFSYZDODZPO-JTQLQIEISA-N 238.306 1.753 0 50 BDAA CCN(CCCCO)C(=O)[C@H]1CC1(C)C 952984215 XVNZQJGGVLYMHE-SNVBAGLBSA-N 213.321 1.654 0 50 BDAA CCC1=C[C@@H]2[C@H](C1)C[C@]2(CN)CC(=O)O 113907790 FTBQORVNHOIASH-CKYFFXLPSA-N 209.289 1.782 0 50 BDAA investigational O=C(O)c1csc(N2CCSCC2)n1 26476332 OACNPNBVURAKQU-UHFFFAOYSA-N 230.314 1.395 0 50 BDAA CCn1ncc(C)c1NC(=O)[C@@H]1CCCCO1 19838106 VLGRYUKESBYASF-JTQLQIEISA-N 237.303 1.719 0 50 BDAA CC[C@]1(c2ccc(N)cc2)CCC(=O)NC1=O 1530856 ROBVIMPUHSLWNV-CYBMUJFWSA-N 232.283 1.353 0 50 BDAA biogenic,world NC(=O)c1ccccc1OCc1ccc(C=O)o1 2578472 UHVGQQPSEANEMS-UHFFFAOYSA-N 245.234 1.770 0 50 BDAA COc1cccc(-n2c(C)nnc2S)c1 6402052 HIOGLFUYJYTWIN-UHFFFAOYSA-N 221.285 1.873 0 50 BDAA CN1C(=O)CNC(=O)c2cc(Cl)ccc21 32254387 VOQUEWRCTHTSSR-UHFFFAOYSA-N 224.647 1.046 0 50 BDAA COCCCNc1cncc(Cl)n1 38536910 PBVVSSOMJSQOOJ-UHFFFAOYSA-N 201.657 1.578 0 50 BDAA in-vitro O=C([C@@H]1CCSC1)N1CCC[C@H]1CF 334254507 XYYSIRUFMWMCMQ-BDAKNGLRSA-N 217.309 1.700 0 50 BDAA C[C@H]1COCCN(Cc2ccncc2F)C1 334763009 KHRVPLPXTZHUKA-SNVBAGLBSA-N 224.279 1.689 0 50 BDAA C=CC(=O)Nc1ccc(-n2ccnn2)cc1 1336727469 ZWDNUULCBGCSCE-UHFFFAOYSA-N 214.228 1.392 0 50 BDAA O=C1NCc2ccc(Br)cc21 66339815 HYTCKZQYVIURAW-UHFFFAOYSA-N 212.046 1.693 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CCC[C@@](C)(N)C1 72193749 BSSYZMZEARMCMK-LLVKDONJSA-N 214.309 1.735 0 50 BDAA in-vitro C[C@H]1CC[C@H](O)CN1C(=O)OC(C)(C)C 96029366 MHIXYMAYESKVIK-IUCAKERBSA-N 215.293 1.767 0 50 BDAA in-vitro OC[C@H](CC1CCC1)Nc1cnccn1 280139972 FBGAAMBMEOMXQI-JTQLQIEISA-N 207.277 1.440 0 50 BDAA C[C@H](C(=O)Nc1ccccc1)N1CCC[C@@H](O)C1 195491056 AKXYYNFUQNOOGH-DGCLKSJQSA-N 248.326 1.470 0 50 BDAA Cc1nn(C)c2ncc(-c3ccnn3C)cc12 585091930 NXEZIIJZAYOBKO-UHFFFAOYSA-N 227.271 1.677 0 50 BDAA Cn1cc[nH]c(=N[C@H]2CCC[C@H]2C(C)(C)C)c1=O 585114058 NPYKHGJNHNDYPD-MNOVXSKESA-N 249.358 1.829 0 50 BDAA C=CC(=O)NCc1nc(C)c2ccccc2n1 585140232 AKSYWNFKNXFKLT-UHFFFAOYSA-N 227.267 1.740 0 50 BDAA Cc1nscc1CNc1ccc(CO)cn1 1875274411 IXZFHHVDPXUFPO-UHFFFAOYSA-N 235.312 1.951 0 50 BDAA CC(=O)c1ccnc(N2C[C@H]3C[C@@H](O)C[C@H]3C2)c1 1857703308 YRWDJYIMIXAXFU-CLLJXQQHSA-N 246.310 1.491 0 50 BDAA COC[C@@H]1CCN(Cc2ccc3c(c2)OCO3)C1 215142500 XTWSWWULBDEOAK-GFCCVEGCSA-N 249.310 1.884 0 50 BDAA Cc1cnccc1NC(=O)CNC[C@@H]1CCCO1 237800538 DYKXPUIBKAEWHD-NSHDSACASA-N 249.314 1.097 0 50 BDAA NC(=O)[C@H]1CCCN(C/C=C/c2ccccc2)C1 757538 IZEQJMSGSKGCFF-PXYYCUNGSA-N 244.338 1.897 0 50 BDAA CCCCOCCOCCOC(C)=O 1680748 VXQBJTKSVGFQOL-UHFFFAOYSA-N 204.266 1.383 0 50 BDAA in-vitro CS(=O)(=O)c1ccnc(Br)c1 116084393 OJWJBAZLEUHHDU-UHFFFAOYSA-N 236.090 1.248 0 50 BDAA O=C(O)[C@H](O)c1cccc(C(F)(F)F)c1 4290210 WECBNRQPNXNRSJ-SSDOTTSWSA-N 220.146 1.823 0 50 BDAA in-vitro CCCNC(=O)c1ccc(C(=O)OC)cc1 10454337 DJXBEZMEJAQBMH-UHFFFAOYSA-N 221.256 1.613 0 50 BDAA in-vitro Cc1ccc(CNC(=O)[C@@H]2CCCO[C@H]2C)cn1 336538176 AMYHJUPPSDVQQG-WCQYABFASA-N 248.326 1.821 0 50 BDAA COc1nc(NCc2cccc(C)n2)ncc1F 1704336881 KIGYHSIGJZZCES-UHFFFAOYSA-N 248.261 1.940 0 50 BDAA Cc1cc(C)n(C(=O)Cn2ccc(=N)cc2)n1 367936965 UUMZRAOPBJGYMK-UHFFFAOYSA-N 230.271 1.121 0 50 BDAA COc1ccc(-n2cc([C@@H](C)N)cn2)cc1 13331535 IBFYMNWMDGFULN-SECBINFHSA-N 217.272 1.901 0 50 BDAA N=C1NC(=O)/C(=C\c2ccsc2)S1 4380797 LMIMBTHCPZTIRH-ZZXKWVIFSA-N 210.283 1.887 0 50 BDAA Cc1cc(C)c(C(=O)N(CC(=O)O)C2CC2)o1 237801592 ANGJYEUTZIOIGP-UHFFFAOYSA-N 237.255 1.586 0 50 BDAA COCCN[C@@H](C)CCc1ccc(O)cc1 12383412 DZTDXFXQVPBXNQ-NSHDSACASA-N 223.316 1.949 0 50 BDAA COC(=O)c1ccc(OC(F)(F)CN)cc1 1857783735 YOHCZAZQLGJNPQ-UHFFFAOYSA-N 231.198 1.404 0 50 BDAA CCc1[nH]nc2ncnc(N(C)CCCOC)c12 1875310225 JIYAOAMHZCKINM-UHFFFAOYSA-N 249.318 1.388 0 50 BDAA Cc1nc(C)c(CN[C@@H]2CCNC23CCC3)o1 903472977 YGTKMSZNLWLZMD-GFCCVEGCSA-N 235.331 1.666 0 50 BDAA C/C=C/C(=O)NC[C@@H]1OCCc2ccccc21 108672 SNPANOHQXUHKKX-NDRDAGNVSA-N 231.295 1.993 0 50 BDAA NC(C(=O)O)(c1ccccc1)c1ccccc1 155190 YBONNYNNFBAKLI-UHFFFAOYSA-N 227.263 1.974 0 50 BDAA Nc1c(-c2ccccc2)cnc2ncnn12 167768 REBXMCHIFCICTM-UHFFFAOYSA-N 211.228 1.374 0 50 BDAA COc1ccc(CNC(=O)C(F)(F)F)cc1 458016 QNFQVUUDXQXNQR-UHFFFAOYSA-N 233.189 1.874 0 50 BDAA CC(C)CNC(=O)C(=O)NC1CCCCC1 2901862 MDNGODVBSBXWFD-UHFFFAOYSA-N 226.320 1.208 0 50 BDAA CCCNC(=O)COc1ccccc1OC 2177122 PSDJBMLFUKBRCG-UHFFFAOYSA-N 223.272 1.600 0 50 BDAA CCCCCC(=O)N[C@@H](CC)C(=O)O 2472231 KMYCWXDNJSZPOM-QMMMGPOBSA-N 201.266 1.546 0 50 BDAA CCCCNC(=O)C(=O)NCc1cccs1 2851809 ZRGUCIPGNDFAHA-UHFFFAOYSA-N 240.328 1.281 0 50 BDAA CNC(=S)Nc1ccc(C(C)=O)cc1 3086236 OFUYWEOKKLWWNB-UHFFFAOYSA-N 208.286 1.805 0 50 BDAA COC(=O)Cc1cc(OC)c(OC)cc1C=O 4831766 BHSAKHHLXKPUSR-UHFFFAOYSA-N 238.239 1.232 0 50 BDAA O=C1CC[C@@]23C=C[C@@]4(CCC(=O)[C@@H]4[C@H]12)O3 100661105 LXEYRUHNCGAFLD-WRWGMCAJSA-N 204.225 1.022 0 50 BDAA Oc1c(C2=NCCN2)[nH]c2ccccc12 102196944 AFLIHHSZEQXBOM-UHFFFAOYSA-N 201.229 1.223 0 50 BDAA Cc1cc(OC(F)(F)F)ccc1C(N)=O 2382159 QEKHHJYCFMGGDB-UHFFFAOYSA-N 219.162 1.993 0 50 BDAA CC[C@@H](Nc1cc(OC)ncn1)c1cnn(C)c1 65527027 CGVMFOUMASDPRZ-SNVBAGLBSA-N 247.302 1.782 0 50 BDAA C1CN=C(NC[C@@H]2CCCCS2)NC1 252485945 HFPBNVNCPBEBGW-VIFPVBQESA-N 213.350 1.211 0 50 BDAA CCOC(=O)CSc1nnc(C)s1 902501 HCXLALXMJKCJFX-UHFFFAOYSA-N 218.303 1.502 0 50 BDAA COC(=O)c1ccc2c(c1)N(C)C(=O)CS2 3913559 KVJXXYMFFBWNFZ-UHFFFAOYSA-N 237.280 1.542 0 50 BDAA NC(=O)[C@](F)(Br)C(F)(F)F 4277018 LTPBSKMKLDNUOJ-UWTATZPHSA-N 223.951 1.095 0 50 BDAA biogenic,in-vitro C[C@H]1CN(Cc2ccccc2)C(=O)[C@H](C)N1 38885767 GYDZGFZXQCOKRU-QWRGUYRKSA-N 218.300 1.395 0 50 BDAA in-vitro COc1ccc(-c2nc3c([nH]2)CCNC3)cc1 75154129 LPDMTBVDOSPSQG-UHFFFAOYSA-N 229.283 1.731 0 50 BDAA COCn1ncnc1Oc1ccc(C(=O)O)cc1 216630137 VVWRYYKJWOJJIL-UHFFFAOYSA-N 249.226 1.373 0 50 BDAA C[C@@]1(C(=O)NCC(F)F)CCCOC1 335887246 CAQLHUUZICBPGS-SECBINFHSA-N 207.220 1.184 0 50 BDAA CC[C@H](NC(=O)Cc1ccoc1)[C@H]1CCCO1 130780814 JXFFIGMFGDYFOK-NWDGAFQWSA-N 237.299 1.896 0 50 BDAA CC[C@@H](NC(=O)Cc1ccoc1)[C@H]1CCCO1 130781007 JXFFIGMFGDYFOK-VXGBXAGGSA-N 237.299 1.896 0 50 BDAA OC[C@H]1C=C[C@@H](Nc2ccc(F)cn2)C1 283744342 JRQWGPWSFBTFQJ-WCBMZHEXSA-N 208.236 1.570 0 50 BDAA CN(CC(=O)NCc1cccs1)C1CCC1 173920821 RGVRBKPSCLKFTC-UHFFFAOYSA-N 238.356 1.849 0 50 BDAA O=C(CC[C@@H]1CCNC1)NCc1ccncc1 134475474 RVNOPICFBNVNOP-LLVKDONJSA-N 233.315 1.088 0 50 BDAA c1cn(CC2CC2)c([C@@H]2CCCNC2)n1 96032238 YBJCYZMJTCHDPI-LLVKDONJSA-N 205.305 1.760 0 50 BDAA COc1nccc(C(F)(F)F)c1C=O 238422870 ITTIZBXJOQZPQW-UHFFFAOYSA-N 205.135 1.922 0 50 BDAA NCc1nnc2cc(C(F)(F)F)ccn12 238613639 ZTLUIVPBDUSVMS-UHFFFAOYSA-N 216.166 1.207 0 50 BDAA CN(C(=O)OC(C)(C)C)[C@H]1CCNC[C@H]1F 141513551 VGCKWWMMIKCCKU-BDAKNGLRSA-N 232.299 1.553 0 50 BDAA O=C(C[C@H]1CCOC1)NCCc1ccccc1 351284047 AUYSOEVXXMBRKR-CYBMUJFWSA-N 233.311 1.772 0 50 BDAA O=C(OCc1ccccc1)N1C[C@@H]2C[C@H]1CO2 200244348 AFSUTCDGMZZMFA-RYUDHWBXSA-N 233.267 1.796 0 50 BDAA CCOC(C)(C)C(=O)N[C@@H]1CCC[C@H]1N(C)C 632566510 DDUWKKKSAYJWAV-GHMZBOCLSA-N 242.363 1.400 0 50 BDAA C=CC(=O)NCC(=O)N(CC)c1ccccc1 1346098816 DKCRIHCRZNLMHJ-UHFFFAOYSA-N 232.283 1.342 0 50 BDAA Cc1ccc2n[nH]cc2c1[C@H]1C[C@H](N)CCN1 757213721 QSUFMVQCIBPYSA-BXKDBHETSA-N 230.315 1.623 0 50 BDAA C[C@@H](NS(=O)(=O)N(C)C)[C@@H]1C[C@H]2CC[C@H]1C2 244337109 XRISHERXSJFUAE-RCWTZXSCSA-N 246.376 1.207 0 50 BDAA CN1CCC[C@@H]1CN(Cc1nccn1C)C1CC1 244795833 ROJZHKPHVZPZRF-CYBMUJFWSA-N 248.374 1.479 0 50 BDAA CC(C)C[C@H](N)[C@]1(O)CCS[C@@H]1C 958527491 AJQUIRCOUNLZMJ-UTLUCORTSA-N 203.351 1.616 0 50 BDAA COc1c(C(=O)O)ccc2ncccc12 953039172 NPOSRZKDHXAFSE-UHFFFAOYSA-N 203.197 1.942 0 50 BDAA C[S@](=O)Cc1noc([C@H]2CC=CCC2)n1 274045331 WSMBHILKMLIYDT-AYVTZFPOSA-N 226.301 1.772 0 50 BDAA O=S1(=O)Cc2cc(Br)ccc2N1 91304296 LYURFBYYEXMNJD-UHFFFAOYSA-N 248.101 1.704 0 50 BDAA in-vitro COC(=O)c1[nH]ncc1NC(=O)c1ccccc1 219448326 UEHBGZKBTDDSMY-UHFFFAOYSA-N 245.238 1.449 0 50 BDAA C[C@H](O)CN(C)c1nccc2occc12 195575079 UEVXSSZAVXUWDC-QMMMGPOBSA-N 206.245 1.645 0 50 BDAA Cc1cccnc1-c1nnc2n1CCOC2 575430071 NJNUIPVHAQAHJY-UHFFFAOYSA-N 216.244 1.179 0 50 BDAA O=C(CCc1ccccc1)NC[C@@H]1CCCO1 30458 VFWBIIGUCYAVDO-ZDUSSCGKSA-N 233.311 1.914 0 50 BDAA Cc1[nH]ccc1C(=O)N(C)C[C@]1(C)CCN(C)C1 1506421171 FUDQEXZPEVTLGP-CQSZACIVSA-N 249.358 1.737 0 50 BDAA Cc1n[nH]cc1CN(C)c1noc(C2CC2)n1 1529189487 OIRILJMGDGIPJI-UHFFFAOYSA-N 233.275 1.615 0 50 BDAA CCOC(=O)c1cc(C(F)(F)F)[nH]n1 77581 AKFFNTKRAYWFRN-UHFFFAOYSA-N 208.139 1.605 0 50 BDAA in-vitro Cc1ccsc1[C@@H]1N[C@@H](C(=O)O)CS1 82610 DLPBHIQCNCYXEB-HTRCEHHLSA-N 229.326 1.845 0 50 BDAA in-vitro O=C(O)C1CCN(Cc2ccncc2)CC1 1495019 FQQLUUHEXSHYTO-UHFFFAOYSA-N 220.272 1.378 0 50 BDAA in-vitro COc1ccc(CNCCCO)cc1OC 2453837 HIKXKHNWFNPXLJ-UHFFFAOYSA-N 225.288 1.176 0 50 BDAA in-vitro COc1ccc(C(C)=O)cc1CC(=O)O 3416082 ZIQLGQMVEOXQSY-UHFFFAOYSA-N 208.213 1.525 0 50 BDAA in-vitro C[C@H]1CCC[C@@H](C)[C@@H]1NC(=O)C(=O)NC1CC1 252449982 QCJOWFKSHUNYIQ-JZYVYDRUSA-N 238.331 1.206 0 50 BDAA CCCN(C[C@@H]1CCCCO1)C(=O)CCN 158927012 AOWWHHGPNUIQMZ-NSHDSACASA-N 228.336 1.143 0 50 BDAA CC(=O)OCc1cc2ccc(C)cc2[nH]c1=O 5248776 ZAXWOIORFMMGMG-UHFFFAOYSA-N 231.251 1.900 0 50 BDAA CCCCSc1nc(O)cc(=O)n1C 16514079 ZDBLQTSQHHEXRR-UHFFFAOYSA-N 214.290 1.378 0 50 BDAA CCCN1CCC(NC(=O)c2ccco2)CC1 16580781 PWTPAVPCEJYFFJ-UHFFFAOYSA-N 236.315 1.884 0 50 BDAA S=C(NC1CCCCC1)N1CCOCC1 73058 WFRSBKJYGRXBPG-UHFFFAOYSA-N 228.361 1.526 0 50 BDAA Cn1ccnc1[C@H](N)c1ccccc1F 3888570 WUDDQHZJUTYQHJ-SNVBAGLBSA-N 205.236 1.607 0 50 BDAA in-vitro CCOCCn1cnc(C2CCC2)cc1=O 252511307 ZXOMVEALYJCTCY-UHFFFAOYSA-N 222.288 1.547 0 50 BDAA O=C(Nc1cnc2[nH]ncc2c1)[C@H]1CCCCO1 1262553566 DGRYXXXNDQWBQR-SNVBAGLBSA-N 246.270 1.466 0 50 BDAA O=C1CC(C(F)(F)C(F)(F)F)CC(=O)N1 1857782983 HETFYYPQFZDLJY-UHFFFAOYSA-N 231.120 1.237 0 50 BDAA C=C=CCNS(=O)(=O)CC1CC(C)(C)C1 952993844 SDBATZHQPNNQBY-UHFFFAOYSA-N 229.345 1.683 0 50 BDAA C=CC(=O)NCc1nccc(Cl)c1F 1775997461 JPQVZRGFVICECH-UHFFFAOYSA-N 214.627 1.676 0 50 BDAA CC1=CC[C@H]([C@@]2(C)CCC(=O)O2)C[C@@H]1O 2332925079 UNIPZVVERHJIFN-JBLDHEPKSA-N 210.273 1.799 0 50 BDAA CCc1ccccc1CN1C[C@H](O)C[C@@H]1CO 225462983 YYUIHEUUAIQBNR-ZIAGYGMSSA-N 235.327 1.177 0 50 BDAA CCN(CC)CCn1c(N)nc2ccccc21 81439 LNQFKLQTSNFJIH-UHFFFAOYSA-N 232.331 1.960 0 50 BDAA Nc1nc(=S)n2c(n1)oc1ccccc12 171486 QYFAAQWXKKLVCV-UHFFFAOYSA-N 218.241 1.787 0 50 BDAA Cn1c(-c2ccccc2O)n[nH]c1=S 309548 KHBFENUKVIPGPG-UHFFFAOYSA-N 207.258 1.850 0 50 BDAA CCOc1ccccc1NC(=O)COC 383679 RNNMTLOIRCMAFB-UHFFFAOYSA-N 209.245 1.670 0 50 BDAA CCOC(=O)[C@H]1CN(c2ccccc2)CCC1=O 1698896 SRZRBQSYAYJVBD-LBPRGKRZSA-N 247.294 1.645 0 50 BDAA CCCNC(=O)[C@@H]1CN1Cc1ccc(OC)cc1 2884056 MDQXDFJSAMXPHK-KNVGNIICSA-N 248.326 1.406 0 50 BDAA C[C@H]1C[C@@H](Nc2ncc(F)cn2)CS1 307386030 JKCYWFDXNYHCMM-POYBYMJQSA-N 213.281 1.922 0 50 BDAA CCOC(=O)[C@@H](C)c1n[nH]c(=O)c2ccccc12 8642566 AFYCPQBUUSDCLM-QMMMGPOBSA-N 246.266 1.590 0 50 BDAA O=C(O)[C@@H]1[C@H]2C=C[C@@H]([C@H]3CC[C@@H]32)[C@H]1C(=O)O 101367409 PWUOHXABKPBCCJ-KZZCMQFTSA-N 222.240 1.230 0 50 BDAA Cc1sc(C)c(S(N)(=O)=O)c1C 143186977 CCDLNERTWFNDKX-UHFFFAOYSA-N 205.304 1.321 0 50 BDAA Cn1ccc(C(=O)Nc2cccc(C(=O)O)c2)n1 136098 CGFLTCVMZJDNKM-UHFFFAOYSA-N 245.238 1.371 0 50 BDAA N[C@@H](Cc1c(F)cc(F)cc1F)C(=O)O 2528420 FFQWNGIXCCSUNO-QMMMGPOBSA-N 219.162 1.058 0 50 BDAA Cc1cnn(C(=O)c2nn(C)c(C)c2Cl)c1 2777874 PIRMAGDITSWNLP-UHFFFAOYSA-N 238.678 1.575 0 50 BDAA OCc1csc(N2CC(c3cccnc3)C2)n1 72173720 OVCFHZXPLZMPNY-UHFFFAOYSA-N 247.323 1.634 0 50 BDAA C[C@H](Cc1ccccn1)N(C)C(=O)c1ncc[nH]1 71760369 ISZLSIDZBQVAKQ-SNVBAGLBSA-N 244.298 1.508 0 50 BDAA N=C(N)N1CC=C(c2ccccc2)CC1 73640597 WCATVCQUXJOJAP-UHFFFAOYSA-N 201.273 1.669 0 50 BDAA C[C@@]1(c2nc(-c3ccon3)no2)C[C@H]1F 333468399 HUNNCYSKAZPBFO-HZGVNTEJSA-N 209.180 1.724 0 50 BDAA Cc1nc(NC2C[C@H]3C[C@@H]3C2)cc2nncn12 333411318 HEPVORVOPQZZHG-RKDXNWHRSA-N 229.287 1.643 0 50 BDAA CNC(=O)c1ccc(CN(C)Cc2ccon2)o1 77282369 CLQPUZICEGENSW-UHFFFAOYSA-N 249.270 1.259 0 50 BDAA CC(C)(C)OC(=O)N[C@@H](CC(F)F)C(=O)O 44831621 UCCLBCNDXKDPDT-YFKPBYRVSA-N 239.218 1.620 0 50 BDAA CCCN(CC)C(=O)c1cnc(C(=O)O)cn1 263264959 KPGRDKOCWRWCEX-UHFFFAOYSA-N 237.259 1.047 0 50 BDAA COC(=O)[C@H]1[C@H]2C=C[C@H]([C@H]1C(=O)OC)[C@@H]1C=C[C@@H]21 144797770 TZIBSCPYGCMVKB-IXJGYNTHSA-N 248.278 1.183 0 50 BDAA Cc1cc(CN2CCC=C(F)C2)ncn1 293285998 UEBWRZDMHDBEAF-UHFFFAOYSA-N 207.252 1.844 0 50 BDAA CC(C)Oc1cc(-c2cncnc2)nc(N)n1 426497169 IFEZGHQSIWUZCG-UHFFFAOYSA-N 231.259 1.303 0 50 BDAA CO[C@H]1CCN(Cc2cccc(C(=O)O)c2)C1 234900383 QHRBUOUWKRHQBN-LBPRGKRZSA-N 235.283 1.606 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2C[C@H](N)[C@H]2C1 91302511 IIZSRECJUBGQCE-VGMNWLOBSA-N 212.293 1.201 0 50 BDAA Cc1cccc(C)c1NCC(=O)N[C@H]1C[C@@H](O)C1 298249241 DSIWIXIKMXCYTG-TXEJJXNPSA-N 248.326 1.355 0 50 BDAA CN(C)C(=O)CCc1cccc([C@@H]2CCCN2)n1 252508567 XPBKQNOGNYETBW-LBPRGKRZSA-N 247.342 1.527 0 50 BDAA O=Cc1ccc(-c2ccc(C(=O)O)o2)nc1 725260987 DDJRPEQEENMNBR-UHFFFAOYSA-N 217.180 1.852 0 50 BDAA Cc1cc(CN2CCC(c3nc[nH]n3)CC2)on1 670469759 WRPPQZNEMVAYFJ-UHFFFAOYSA-N 247.302 1.481 0 50 BDAA Cc1ccc2n[nH]cc2c1[C@@H]1CCNC[C@@H]1N 757213843 RHBKAVMFHZSMQX-KOLCDFICSA-N 230.315 1.276 0 50 BDAA Cc1ccc(CN)c(O[C@H]2CCOC2)c1 75353318 IMQLXVLZHXSWBM-NSHDSACASA-N 207.273 1.621 0 50 BDAA in-vitro Cc1ccc([C@@H](O)[C@@H](C)C(=O)O)cc1[N+](=O)[O-] 170598004 UORJSGANYOWVEB-XCBNKYQSSA-N 239.227 1.657 0 50 BDAA COc1cc(CN2C[C@H]3C[C@@H](O)C[C@H]3C2)ccn1 1857694593 FEVOEPKILQWNPJ-CLLJXQQHSA-N 248.326 1.293 0 50 BDAA COC(=O)C(=Cc1ccccc1)C(=O)OC 1689019 HPLVTKYRGZZXJF-UHFFFAOYSA-N 220.224 1.416 0 50 BDAA in-vitro CCCCNC(=O)[C@@H]1CCCC[C@H]1C(=O)O 2741776 PSXSDJFHXYJJFU-NXEZZACHSA-N 227.304 1.794 0 50 BDAA in-vitro CC(C(=O)N1CCC[C@H]1C(=O)O)=C1CCCC1 236693692 LYOGCGLROQNWSZ-NSHDSACASA-N 237.299 1.953 0 50 BDAA CCCS(=O)(=O)c1ccccc1C(=O)O 19423132 QEQFQVHUVIDQBN-UHFFFAOYSA-N 228.269 1.569 0 50 BDAA in-vitro CN(Cc1ccccc1)C(=O)N1CC[C@H]1C(=O)O 252493118 MZOLSVCTMXMBQA-NSHDSACASA-N 248.282 1.397 0 50 BDAA O=S1(=O)N=C(N2CCCC2)c2ccccc21 6117062 JRECFGLTBSWLQK-UHFFFAOYSA-N 236.296 1.231 0 50 BDAA O=C(O)[C@@H]1C[C@H]2CC[C@@H]1CC21OCCO1 1857784126 BJOMLKZHRFNREL-IWSPIJDZSA-N 212.245 1.250 0 50 BDAA O=C(O)C1(n2cnnc2)C[C@H]2CCCC[C@@H]2C1 1875280724 AQSTZDRICPVLHT-NXEZZACHSA-N 235.287 1.658 0 50 BDAA COC(=O)c1cccc2c(O)nncc12 1875342739 FNKQNQWZXMXJSV-UHFFFAOYSA-N 204.185 1.122 0 50 BDAA C=CC(=O)NCCc1c[nH]c2nc(F)ccc12 1875376328 SOLSIKPPMUMBSK-UHFFFAOYSA-N 233.246 1.547 0 50 BDAA CC(C)C[C@H](N)C(=O)N1CC[C@@H](C)[C@H]1C 236650499 OVNBDJZGXHPUAN-MXWKQRLJSA-N 212.337 1.617 0 50 BDAA CCO[C@H]1C[C@H](NC(=O)Nc2ccnnc2)C1 888102304 LBBHFRGHQNDATN-MGCOHNPYSA-N 236.275 1.166 0 50 BDAA O=C(O)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)N1CCCC1 136310961 YLFMXKNMYTYVQE-XWLWVQCSSA-N 237.299 1.356 0 50 BDAA CC[C@@]1(O)CCCN(C(=O)c2ccncc2C)C1 584900005 MFGVSAGVZDROFU-CQSZACIVSA-N 248.326 1.767 0 50 BDAA Cc1cc(F)c(F)c(C(=O)n2cncn2)c1F 78545 NKBYRAUJGWKJKW-UHFFFAOYSA-N 241.172 1.692 0 50 BDAA CCn1ccc(=Nc2ncc(C)c(N(C)C)n2)[nH]1 2100482237 KCYLYNFKFHNCPS-UHFFFAOYSA-N 246.318 1.233 0 50 BDAA CC1(C)CCC[C@H]1NC(=O)[C@@H]1C[C@H]1C(=O)O 649455899 MPKQNOLQICQXGJ-IWSPIJDZSA-N 225.288 1.402 0 50 BDAA Cc1cccc(NS(=O)(=O)N(C)C)c1C 30526 VHALTYJRTCSZRE-UHFFFAOYSA-N 228.317 1.522 0 50 BDAA CCOC(=O)[C@@H]1Cc2ccccc2C(=O)O1 128473 GAALWNMFPLBYNO-JTQLQIEISA-N 220.224 1.331 0 50 BDAA CC1CCN(c2ncc(C=O)cn2)CC1 6681905 SGSCOVAWDUORNP-UHFFFAOYSA-N 205.261 1.525 0 50 BDAA COCCNC(=O)N[C@@H]1[C@@H](C)CCC[C@H]1C 246185906 KWMSAOJTKJYXOR-URLYPYJESA-N 228.336 1.757 0 50 BDAA Cc1cccnc1C[C@@H](C)n1cnnc1 65387553 ODJHVKXFTWYNLU-SNVBAGLBSA-N 202.261 1.785 0 50 BDAA Cc1n[nH]c(C)c1[C@H]1CC(=O)Nc2onc(C)c21 67648917 QGOHMMGJKPZBDR-MRVPVSSYSA-N 246.270 1.797 0 50 BDAA Cc1cccc(OC[C@@H]2CNC(=S)O2)c1 71774106 YPODGVZSKAOUTQ-JTQLQIEISA-N 223.297 1.647 0 50 BDAA CCN(CC)C(=S)SCCN(C)C 71774057 HVYSNQSFLWTUAC-UHFFFAOYSA-N 220.407 1.908 0 50 BDAA C[C@@]12CCN(c3cnccn3)C[C@@H]1C2(F)F 292092856 YTDMPLIXMGOIAV-WCBMZHEXSA-N 225.242 1.958 0 50 BDAA CC(C)n1cc(CN2C[C@@H]3CN(C)C[C@@H]3C2)cn1 194541471 PKIGRVBMEHGWRC-OKILXGFUSA-N 248.374 1.457 0 50 BDAA CN(Cc1cnnn1C)c1ccccc1F 289394376 RMJANRYWEGBZLQ-UHFFFAOYSA-N 220.251 1.591 0 50 BDAA O=C(COc1ccccc1)N[C@H]1C[C@@H]2OCC[C@H]12 220430902 AURIGUVEHOUFBU-AGIUHOORSA-N 247.294 1.359 0 50 BDAA COC(=O)c1cnc(C(=O)OC)c(Cl)c1 91301568 SINDYKCLGNROTL-UHFFFAOYSA-N 229.619 1.308 0 50 BDAA N[C@@H]1CCCN(Cc2ccccc2F)C1 95100151 GWZXDUNOKGHEME-LLVKDONJSA-N 208.280 1.749 0 50 BDAA Cc1nccn1CCc1nc([C@@H]2CCOC2)no1 96138762 YRWDHRSTNWTWIL-SNVBAGLBSA-N 248.286 1.321 0 50 BDAA O=C(Nc1cncc(F)c1)N[C@@H]1CCSC1 96133318 WWBRKBHXXQUTGG-MRVPVSSYSA-N 241.291 1.848 0 50 BDAA O=C(OCc1ccccc1)N1CC[C@@]2(CCN2)C1 91302505 OOQXVAQAZSHCCR-AWEZNQCLSA-N 246.310 1.761 0 50 BDAA CC(C)N[C@H](C1CCNCC1)[C@H]1C[C@H](O)C1 244787574 PZOAGNQGVNNCCN-JHJVBQTASA-N 226.364 1.124 0 50 BDAA CNC(=O)c1ccc(Cl)c2c1OCCO2 2325749616 NAMLKPYVKAYKRX-UHFFFAOYSA-N 227.647 1.471 0 50 BDAA O=C1C[C@H]2CN(C(=O)OCc3ccccc3)C[C@H]12 261507819 MOBSPFZKVPTLGN-RYUDHWBXSA-N 245.278 1.844 0 50 BDAA c1cc(=NCC2(CN3CCCC3)CC2)cc[nH]1 820414116 BISBYBAEGAUVJY-UHFFFAOYSA-N 231.343 1.791 0 50 BDAA CN(Cc1cccnc1)CC1(CO)CC1 65397399 AOZORZXLSUFGDS-UHFFFAOYSA-N 206.289 1.286 0 50 BDAA CCOC(=O)c1nn(C(C)(C)C)cc1C=O 95803838 FUBGSHXHSIWUKA-UHFFFAOYSA-N 224.260 1.627 0 50 BDAA in-vitro CCOC(=O)c1cc(=O)[nH]c2c1CCCC2 202220538 SMRKOKAMQPFGLS-UHFFFAOYSA-N 221.256 1.430 0 50 BDAA Cc1ccc(C(=O)N[C@@H](C)c2cnccn2)o1 636161881 SSAUJVPRIUAJCU-VIFPVBQESA-N 231.255 1.869 0 50 BDAA Cc1noc([C@@H](C)N(C)C(=O)C(C)(C)C)n1 566434160 MLPMYTYTZLOXOM-SSDOTTSWSA-N 225.292 1.944 0 50 BDAA CCSCCN1[C@H](C)C(=O)N[C@@H](C)[C@H]1C 585116937 MTZWSNJXBDXZGM-IVZWLZJFSA-N 230.377 1.337 0 50 BDAA CSC[C@@H](C)C(=O)N[C@@H](C)c1cc(O)n[nH]1 585131551 YXTQOAUWRBZRAH-RQJHMYQMSA-N 243.332 1.292 0 50 BDAA COc1ccccc1C(=O)NC[C@@H]1CCCO1 438492 UVKDWTOQXFIEJZ-JTQLQIEISA-N 235.283 1.604 0 50 BDAA CC(=O)N1CCC[C@@H]1CN1CCC(C)CC1 1849320494 IIBNAMCMYUUCJU-CYBMUJFWSA-N 224.348 1.729 0 50 BDAA Cc1cccc(C[C@H](C(=O)O)[C@H](C)C(=O)O)c1 5007695 INWOKZOLKGYIQG-ONGXEEELSA-N 236.267 1.959 0 50 BDAA CC(=O)N(CC(=O)O)c1ccccc1Cl 5613223 AUTVKOPARNLNSJ-UHFFFAOYSA-N 227.647 1.778 0 50 BDAA Cc1cc(N2CCC[C@@H](C)C2)c2nncn2n1 16623778 YRKRZQMWHUWXNU-SECBINFHSA-N 231.303 1.669 0 50 BDAA CN(C)CCN(C)Cc1cccc(F)c1 19607089 WHBUKGNDMTWFFG-UHFFFAOYSA-N 210.296 1.819 0 50 BDAA CCc1nc(CNC(=O)c2ccno2)cs1 19742149 KLDZODSFZMNPIV-UHFFFAOYSA-N 237.284 1.624 0 50 BDAA O=C(O)c1ccnc(Nc2ccc(O)cc2)n1 166086120 GWLHVPQJDORVEF-UHFFFAOYSA-N 231.211 1.624 0 50 BDAA CCOc1ccc([C@@H](N)CC(=O)O)cc1 129868 NKVGGOUCUNVPBF-JTQLQIEISA-N 209.245 1.560 0 50 BDAA in-vitro NCCc1ccccc1Br 403524 ITRNQMJXZUWZQL-UHFFFAOYSA-N 200.079 1.950 0 50 BDAA in-vitro COC[C@H](C)N[C@H]1CCCC[C@H]1OC 2729154 YATGIAFCGMOEFX-GARJFASQSA-N 201.310 1.569 0 50 BDAA CC(C)CN1C(=O)C(=O)c2ccccc21 3270971 NZLZSOVOTGYGAY-UHFFFAOYSA-N 203.241 1.872 0 50 BDAA in-vitro O=C(O)/C=C\C(=O)Nc1ccc(Cl)cc1 4578837 FBTQVXSNFILAQY-WAYWQWQTSA-N 225.631 1.919 0 50 BDAA in-vitro COc1c[nH]cc(NC(=O)OC(C)(C)C)c1=O 35270305 KEGLYQVMHVEJFV-UHFFFAOYSA-N 240.259 1.731 0 50 BDAA in-vitro CCOCc1ccc(-c2noc(C(N)=O)n2)cc1 903985338 OWQOBHPKYJZSQD-UHFFFAOYSA-N 247.254 1.372 0 50 BDAA C[C@H]1CO[C@@H](C(=O)OCCc2cncs2)C1 885579384 KKAOYVCPFPAXOT-PSASIEDQSA-N 241.312 1.654 0 50 BDAA C=CC(=O)N[C@@H]1C[C@@]12CCOc1ccccc12 1776000349 ZLZVSUXEEHSWAW-TZMCWYRMSA-N 229.279 1.781 0 50 BDAA Cc1cc(CNC[C@@H](O)C(C)(C)C)[nH]n1 309171072 LJKSYBBYNHFTTO-SNVBAGLBSA-N 211.309 1.215 0 50 BDAA CC(=O)N(Cc1csc(C)n1)[C@H](C)C(=O)O 309341509 KKHZEPSDWBZYFF-ZCFIWIBFSA-N 242.300 1.273 0 50 BDAA O=C(OCC(F)F)c1cccc2[nH]ncc12 729075246 CCFQJHWABUOHLO-UHFFFAOYSA-N 226.182 1.985 0 50 BDAA CN1CCCc2c1nc1c(c2N)CCCC1 227962 MTYQLBXYRWSILA-UHFFFAOYSA-N 217.316 1.925 0 50 BDAA COC[C@@H](C)NCc1cccc(OC)c1 275557 RPSBMRKZOPGLSG-SNVBAGLBSA-N 209.289 1.820 0 50 BDAA O=C(Nc1ccncc1)C(=O)Nc1ccncc1 2025801 FACTWJCVVXPCBE-UHFFFAOYSA-N 242.238 1.054 0 50 BDAA Cc1nn([C@H](C)C(=O)O)c(C)c1Br 2537596 PQWOGJIMXLPNMR-ZCFIWIBFSA-N 247.092 1.908 0 50 BDAA COC(=O)C/C(=C/c1ccccc1)C(=O)OC 4825528 JEMWEPHOGQWJBS-FLIBITNWSA-N 234.251 1.806 0 50 BDAA c1cc(CN2CCN3CCCC[C@H]3C2)ccn1 225327528 CUUIJPYNGBJYTQ-AWEZNQCLSA-N 231.343 1.752 0 50 BDAA CCC(=O)Nc1ccc2c(c1)CC(=O)N2 8803860 HHYYCDSLDUDUBN-UHFFFAOYSA-N 204.229 1.530 0 50 BDAA CN(C)CCN/C=C1\C(=O)Nc2ccccc21 100257136 HTOXOHOWVUKGKB-LUAWRHEFSA-N 231.299 1.131 0 50 BDAA C[C@H](C(=O)N[C@@H]1CCCC[C@H]1C(N)=O)C1CC1 247311226 JYMDJAZUFUQHLQ-JMJZKYOTSA-N 238.331 1.193 0 50 BDAA CC(=O)Nc1ccccc1O[C@H]1CCNC1 51783805 QXZOPZYIWQPHQC-JTQLQIEISA-N 220.272 1.386 0 50 BDAA CNCCCNC(=O)c1nc2ccccc2s1 22473341 USRXUCVPWCMYSS-UHFFFAOYSA-N 249.339 1.636 0 50 BDAA Clc1nc(Cl)c2nccnc2n1 38339255 WVSQXWZADZZUSV-UHFFFAOYSA-N 201.016 1.727 0 50 BDAA in-vitro COC(=O)c1cnc([C@@H](N)c2ccccc2)[nH]1 218777706 LKALLKVSFRFVEP-JTQLQIEISA-N 231.255 1.244 0 50 BDAA CN1C(=O)N[C@@](C)(c2ccccc2)C1=O 39255926 ONMINFICGHKHPM-NSHDSACASA-N 204.229 1.083 0 50 BDAA COCc1noc([C@@H]2CCO[C@H]2C(C)C)n1 332406295 XWHGGOOSDAGQRL-SCZZXKLOSA-N 226.276 1.745 0 50 BDAA O=C(NC1CCC(C(=O)O)CC1)c1cc[nH]c1 238099414 BARPOSGGFUORTG-UHFFFAOYSA-N 236.271 1.388 0 50 BDAA CCn1cc(NC(=O)[C@]2(C)CC2(F)F)cn1 334999226 FDSHQOSJLLOURM-VIFPVBQESA-N 229.230 1.887 0 50 BDAA Cc1nc(C)c(C(=O)Nc2ncccc2O)o1 175182057 PCJLGHOKGVEDIW-UHFFFAOYSA-N 233.227 1.644 0 50 BDAA CCCN1C(=O)NC(=O)[C@H]1c1ccccc1 44124408 XFJUEGMDQNYMIB-SNVBAGLBSA-N 218.256 1.690 0 50 BDAA COCc1cc(N(C)Cc2cc(C)no2)ncn1 92028878 FPISGEXPMUOYCN-UHFFFAOYSA-N 248.286 1.556 0 50 BDAA O=C(Nc1cncc(F)c1)NC1CCOCC1 96166108 QYTGPWGHGXUXAY-UHFFFAOYSA-N 239.250 1.521 0 50 BDAA COC[C@H](C)CNc1nccc(OC)n1 162358651 CSYMYGOWEVKVCR-MRVPVSSYSA-N 211.265 1.180 0 50 BDAA CC(C)[C@@H]1CN(Cc2cccnc2)C[C@H]1C(=O)O 91872139 JRJYBGQWAFYUFO-QWHCGFSZSA-N 248.326 1.870 0 50 BDAA CC(C)[C@@H]1C=CCN1C(=O)c1[nH]cnc1C(=O)O 97272375 HQGZBPIUIQIOMN-QMMMGPOBSA-N 249.270 1.145 0 50 BDAA Oc1ccccc1[C@]1(O)[C@@H]2[C@@H]3[C@@H]4[C@@H]5C[C@H]3[C@H]2[C@@H]5[C@@H]41 248008275 UUNXFWHRVDDFIT-OKNURGHTSA-N 240.302 1.968 0 50 BDAA CC[C@H](CO)NC(=O)N[C@@H]1CC12CCCCC2 181015606 FTCGXPHABMNEEH-GHMZBOCLSA-N 240.347 1.779 0 50 BDAA CC(=O)N1CCC(CNc2ccnc(C)n2)CC1 266415628 RDVSUBRCFYXPIX-UHFFFAOYSA-N 248.330 1.455 0 50 BDAA Cn1nc(C(N)=O)c2cccc(C(F)(F)F)c21 261508848 XOXOUCXQVZDBQQ-UHFFFAOYSA-N 243.188 1.691 0 50 BDAA Cc1ncc(CN2CC[C@@H](C(C)(C)O)C2)cn1 670433942 VYCPKYJKCPOZRY-GFCCVEGCSA-N 235.331 1.378 0 50 BDAA C=CC(=O)NCc1ccc(N2CCNC2=O)cc1 1346098965 GEDPETNVFGDMMS-UHFFFAOYSA-N 245.282 1.018 0 50 BDAA N[C@@H](C1CCC1)C1(O)CCC2(CC1)OCCO2 958528089 JIIMJKIWZBSBTJ-NSHDSACASA-N 241.331 1.162 0 50 BDAA CCOC(=O)c1nnc(Cl)cc1Cl 71863655 MOWPWJUYSRHMHS-UHFFFAOYSA-N 221.043 1.960 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CC[C@@]2(CCC2=O)C1 72267034 YSPQZAVVKDORTB-LBPRGKRZSA-N 225.288 1.977 0 50 BDAA in-vitro CN(C)S(=O)(=O)Cc1cccc(Cl)c1 16578771 XRUIVDMICLCCGT-UHFFFAOYSA-N 233.720 1.731 0 50 BDAA COc1cc(N)c(Cl)cc1C(=O)N(C)OC 166554574 RZIVBGQFPIPCEH-UHFFFAOYSA-N 244.678 1.564 0 50 BDAA O=C(N[C@H]1CCc2ccccc2C1)c1cc[nH]n1 170623605 LTLIZUZHKMMXMH-LBPRGKRZSA-N 241.294 1.697 0 50 BDAA C[C@@H]1OCCC[C@H]1C(=O)N(C)c1cccnc1 191643036 NAFJFJWJWJNOLN-CMPLNLGQSA-N 234.299 1.860 0 50 BDAA C[C@H](C(=O)N[C@@H]1CC[C@H](O)C1)c1cccc(O)c1 1615036837 UNCGJOSNJGVUKA-NDMJEZRESA-N 249.310 1.525 0 50 BDAA O=C(O)[C@@H]1CCCN1C(=O)/C=C/c1ccco1 36258 JQPXLPVJRYDONF-PORFMDCZSA-N 235.239 1.368 0 50 BDAA CCNC(=O)c1ccc(-c2ccnnc2)cc1 1241616457 DHBLGMQQOWQCRX-UHFFFAOYSA-N 227.267 1.893 0 50 BDAA Cc1nc[nH]c1-c1nccn1CCC(C)(C)O 1857680131 HBEIZOHILONEQB-UHFFFAOYSA-N 234.303 1.743 0 50 BDAA COC(=O)[C@@H](C)Oc1ccc2ccc(=O)oc2c1 237739 NKDZQZOSXGWNAK-MRVPVSSYSA-N 248.234 1.733 0 50 BDAA biogenic CCC(C)(C)C(=O)N(CCO)Cc1ncc[nH]1 1704314266 OIIUQTLCPHIIAE-UHFFFAOYSA-N 239.319 1.167 0 50 BDAA CCOC(=O)[C@H]1CCN(C(=O)OC(C)(C)C)C1 1437257 PKDQVUYUWUHNMG-VIFPVBQESA-N 243.303 1.807 0 50 BDAA in-vitro Cc1cccc(CNCC[C@@H]2CCOC2)n1 220591025 QBDVNTSITVXHBL-GFCCVEGCSA-N 220.316 1.906 0 50 BDAA C[C@](CO)(NCc1ncc[nH]1)C1CCCCC1 330661831 CNPFKQOUMSSDQQ-CYBMUJFWSA-N 237.347 1.831 0 50 BDAA c1cc(-c2noc(C3CCNCC3)n2)ccn1 12955119 OAAGDVLVOKMRCQ-UHFFFAOYSA-N 230.271 1.599 0 50 BDAA in-vitro C[C@H]1CCCCN1c1nc(=N)[nH]c2c1cnn2C 566477831 IGUKSIGRAJKESJ-QMMMGPOBSA-N 246.318 1.155 0 50 BDAA CCNC(=O)[C@@H]1CC[C@](C)(C(=O)O)C1(C)C 19094378 KUBXPGRPHGZSAH-QPUJVOFHSA-N 227.304 1.650 0 50 BDAA in-vitro COc1ccc(C=O)cc1Cn1ccnc1 4237831 DWASVLODTHRLQO-UHFFFAOYSA-N 216.240 1.753 0 50 BDAA in-vitro Cc1ccccc1OCCN1CCNCC1 19620903 UYGHEEKXUMTKTR-UHFFFAOYSA-N 220.316 1.279 0 50 BDAA in-vitro Cc1nc2ccccc2n1CCN1CCOCC1 19720610 CCCHDWSUJCIJRU-UHFFFAOYSA-N 245.326 1.677 0 50 BDAA CNCc1cc(-c2cncnc2)ccc1OC 32561791 LQBHWBRMSVVXGS-UHFFFAOYSA-N 229.283 1.872 0 50 BDAA CCOc1ncccc1C(=O)N[C@H]1C=CCC1 855420408 BUKPYABACLVVBS-JTQLQIEISA-N 232.283 1.929 0 50 BDAA C=CC(=O)N[C@@H]1CCCc2c1cnn2CC 952888302 STUITOYXKQPLLF-SNVBAGLBSA-N 219.288 1.583 0 50 BDAA O=C(N[C@@H]1C[C@@]2(C(=O)O)C[C@@H]12)[C@@H]1CC[C@@H]2C[C@@H]21 1875291703 IZHFROSLDMQNJX-ZYOFCOIRSA-N 235.283 1.012 0 50 BDAA Oc1nc2cc(OCC3=NOCC3)ccc2o1 1775991104 PPPKFYPRKARGAC-UHFFFAOYSA-N 234.211 1.689 0 50 BDAA C=CC(=O)N[C@@H]1[C@H]2[C@H]3C[C@@H]4[C@H]5[C@@H](C[C@H]42)[C@@H]1[C@@H]53 1776000139 BRUSZWXFJBHWND-HTAWBZOUSA-N 215.296 1.435 0 50 BDAA COC1CN([C@H](C(=O)O)c2ccc(F)cc2)C1 1776004570 USZJKDXPEPCUTO-NSHDSACASA-N 239.246 1.282 0 50 BDAA C[C@@H](C(=O)O)N(C(=O)[C@H]1CC=CCC1)C1CC1 262439702 NSJFJLPLPIHRLP-UWVGGRQHSA-N 237.299 1.807 0 50 BDAA Cc1nscc1C(=O)N[C@H](C)[C@@H](C)C(=O)O 263431295 KTSJWSDTPZCAPL-PHDIDXHHSA-N 242.300 1.291 0 50 BDAA CCOC(=O)c1nccn1Cc1cnn(C)c1C 71765612 IKZWPBUNHQPNIP-UHFFFAOYSA-N 248.286 1.150 0 50 BDAA Cc1cc(C)cc(NC(=O)C(=O)NC2CC2)c1 2814244 FCXPLRPLRPQANM-UHFFFAOYSA-N 232.283 1.521 0 50 BDAA O=c1cccc2n1C[C@H]1C[C@@H]2CN2CCCC[C@@H]12 1583786 FQEQMASDZFXSJI-UPJWGTAASA-N 244.338 1.820 0 50 BDAA biogenic,in-vitro O=C(Nc1cc(-c2nn[nH]n2)ccc1F)C1CC1 891464795 JAHNKLQKZVQDGB-UHFFFAOYSA-N 247.233 1.354 0 50 BDAA COc1ccc2c(c1)C(=O)CC[C@H](C(=O)O)C2 401221 SGNQYNKSGSSVLP-VIFPVBQESA-N 234.251 1.915 0 50 BDAA COc1cccc(N2C(=O)C=C(C)C2=O)c1 451629 NEALMGIANCOYCS-UHFFFAOYSA-N 217.224 1.515 0 50 BDAA CCCOc1ccccc1NC(=O)/C=C/C(N)=O 1751836 ATRRQBZUOKATSJ-BQYQJAHWSA-N 248.282 1.455 0 50 BDAA COC(C)(C)[C@@H]1N=C(c2ccccc2)OC1=O 3091289 YAZGZHIAYXDHRA-SNVBAGLBSA-N 233.267 1.784 0 50 BDAA O=C(O)C[C@@](O)(c1ccccc1)C(F)(F)F 3223720 YWGWRGLPYNFJRQ-SECBINFHSA-N 234.173 1.911 0 50 BDAA COc1c(C)cc(-c2nc(=O)n(C)[nH]2)cc1C 2356163211 SGLXCMMHIICDGH-UHFFFAOYSA-N 233.271 1.401 0 50 BDAA Cc1cc(C(=O)N2CCCN(C)CC2)cs1 6729936 ZBLOMVHIKBQALZ-UHFFFAOYSA-N 238.356 1.834 0 50 BDAA Fc1ccnc(F)c1I 21987576 AYKASHJPLZSRDC-UHFFFAOYSA-N 240.978 1.964 0 50 BDAA COc1cc2c(cc1OC)[C@H](O)C(C)(C)NC2 23550236 OTJZEONTGAKROU-LBPRGKRZSA-N 237.299 1.619 0 50 BDAA O=c1[nH]c(=O)c2cccc(OC(F)(F)F)c2[nH]1 26894344 FVQOONKLIQLJCV-UHFFFAOYSA-N 246.144 1.115 0 50 BDAA Cc1cccc(-n2cnnc2-c2ccn[nH]2)c1 67472692 PGVSYCLDEUYBBP-UHFFFAOYSA-N 225.255 1.966 0 50 BDAA C[C@@H](CN(CCO)CCO)c1ccccc1 757405 LNWIEZWDWNOFEQ-LBPRGKRZSA-N 223.316 1.077 0 50 BDAA Fc1cccc(F)c1CN1CCOCC1 23280287 XVSZBKRYFXZFJP-UHFFFAOYSA-N 213.227 1.797 0 50 BDAA O=Cc1cccn2cc(Br)nc12 34591281 CUDVOUIQFDYEGF-UHFFFAOYSA-N 225.045 1.909 0 50 BDAA CCc1cc(NC(=O)NC2C[C@H]3C[C@@H]3C2)n(C)n1 333435546 VHNXNCLKDYAKHD-RKDXNWHRSA-N 248.330 1.903 0 50 BDAA CC[C@]1(C)NC(=O)[C@@H](C(Cl)(Cl)Cl)O1 71773025 LGAGUEXDOQZRKH-UJURSFKZSA-N 246.521 1.998 0 50 BDAA C[C@@H](NC(=O)c1ccn(C)c1)C(C)(F)F 334686190 OHWXFIOSWCYBEK-SSDOTTSWSA-N 216.231 1.799 0 50 BDAA O=C([C@H]1C[C@]12CCOC2)N1CCCc2n[nH]cc21 336546971 SJEAEBCUMHPWMA-RNCFNFMXSA-N 247.298 1.116 0 50 BDAA NCCN1CCc2c(Br)cccc21 606289512 BKBMYQOMOZVHQZ-UHFFFAOYSA-N 241.132 1.770 0 50 BDAA Cc1cc(=O)c(C(=O)NCc2ccsc2)c[nH]1 229904300 VURAQWZGSAQWJW-UHFFFAOYSA-N 248.307 1.675 0 50 BDAA COC(=O)C1=C(C(=O)OC)[C@@H](C)C=CC1 45072032 HKMRKYSCIMKWHV-ZETCQYMHSA-N 210.229 1.225 0 50 BDAA CC(C)N(CC(=O)O)C(=O)c1ccc(F)cn1 228564286 GZIAKDWYJZUTJS-UHFFFAOYSA-N 240.234 1.156 0 50 BDAA CC(C)(C)OC(=O)NCCN1CCC(=O)CC1 199830801 MUDQGIOQWIBILS-UHFFFAOYSA-N 242.319 1.176 0 50 BDAA Cc1nnc(CNC(=O)[C@]2(C)CCCO2)s1 426595034 PRAIPIOZUXMQJL-JTQLQIEISA-N 241.316 1.032 0 50 BDAA O=C1NCC[C@@H]1Nc1ccc(Cl)c(F)c1 179042055 KSLOXDSLCPZTHE-VIFPVBQESA-N 228.654 1.780 0 50 BDAA COC(=O)c1c[nH]c2ncnc(Cl)c12 95929567 BFUCSJAQMGZHOP-UHFFFAOYSA-N 211.608 1.398 0 50 BDAA CCn1ncc(C)c1NC(=O)c1cn(C)cn1 618439335 HODRDAZOCBEJJT-UHFFFAOYSA-N 233.275 1.197 0 50 BDAA CN(C)Cc1ccc(C=O)c2c1OC(F)(F)O2 616582845 OPSYXYGFVCPDNR-UHFFFAOYSA-N 243.209 1.882 0 50 BDAA COC(=O)c1c(Cl)nnc2c1CCC2 260227493 RZDZFVGCJDGSLT-UHFFFAOYSA-N 212.636 1.405 0 50 BDAA CC(=O)C1CN(C(=O)OCc2ccccc2)C1 498050966 YWVHBZFRXVZHRK-UHFFFAOYSA-N 233.267 1.844 0 50 BDAA Nc1ccc(F)c(Br)c1O 71790050 UCSNGLLYCWLVAT-UHFFFAOYSA-N 206.014 1.876 0 50 BDAA in-vitro CN(C[C@@H]1CCCCO1)c1cnn(C)c1 170652154 YPABFIDLSLKDJJ-NSHDSACASA-N 209.293 1.425 0 50 BDAA CCCS(=O)(=O)CC(=O)N1[C@@H](C)CC[C@@H]1C 408256287 LWJUCEOEZARBHF-UWVGGRQHSA-N 247.360 1.211 0 50 BDAA COCCn1cc(-c2cccc3nonc23)cn1 585124233 LFNCZOUHXJWHQT-UHFFFAOYSA-N 244.254 1.733 0 50 BDAA CCN(CC)CCCOC(=O)C1(O)CCCC1 800136328 NIGRTJNDDROWJB-UHFFFAOYSA-N 243.347 1.567 0 50 BDAA C[C@@H]1C[C@H]1C(=O)NC(C)(C)/C=C/C(=O)O 1775998476 DXEYIPIMKVAVGU-IVZJMYDKSA-N 211.261 1.178 0 50 BDAA O=C(CO)NCc1cccc(F)c1Cl 1857694430 BPFWCZFJVCMOAF-UHFFFAOYSA-N 217.627 1.088 0 50 BDAA CSCC(=O)N(C)C[C@]1(C)CCN(C)C1 1529172456 MHKNXAHDZYRIEO-LLVKDONJSA-N 230.377 1.150 0 50 BDAA Cc1cc(S(N)(=O)=O)c(C)cc1Cl 91229 YSDCIOQWHXYICL-UHFFFAOYSA-N 219.693 1.604 0 50 BDAA in-vitro C=CC(=O)NCc1ccc2c(c1)COC2 848979654 VWXZJLIZEOSUCJ-UHFFFAOYSA-N 203.241 1.519 0 50 BDAA O=C(CCN1C(=O)CCC1=O)Nc1ccccc1 7914059 SBUCLHITLGIXCO-UHFFFAOYSA-N 246.266 1.164 0 50 BDAA COc1c(C=O)ccnc1Br 14982280 NESGFHKARGFUQK-UHFFFAOYSA-N 216.034 1.665 0 50 BDAA in-vitro C[C@H](NC(=O)c1cccnc1)[C@@H]1CCCO1 4750323 IBTYMCBSNIRXSI-ONGXEEELSA-N 220.272 1.379 0 50 BDAA COC(=O)Cc1ccc(NC(C)=O)cc1 25590752 ZWJLFLBVYIJQAZ-UHFFFAOYSA-N 207.229 1.361 0 50 BDAA in-vitro COc1cccc(CN2CCC(CN)CC2)c1 11889016 KPHVUQOITVRPOE-UHFFFAOYSA-N 234.343 1.866 0 50 BDAA FC(F)(F)c1cccc(N2CCOCC2)n1 15442654 JFICRODZQJYJRN-UHFFFAOYSA-N 232.205 1.937 0 50 BDAA C[C@@H](CO)COCOCC[Si](C)(C)C 169833269 PNFRAJQQJNTIAF-JTQLQIEISA-N 220.385 1.944 0 50 BDAA C[C@@]1(C(=O)O)C[C@H]2CC[C@H]1CC21OCCO1 1857784123 AXZISLYXWOCQPY-IQJOONFLSA-N 226.272 1.640 0 50 BDAA C=CC(=O)N[C@H]1CCN(C(=O)CC)C[C@@H]1CC 1875366687 UKAJYMBPIDJHQK-QWRGUYRKSA-N 238.331 1.326 0 50 BDAA C=CC(=O)N1CCc2ccncc2[C@H]1C 1776004983 VNWZLMGBJYLGRX-SECBINFHSA-N 202.257 1.713 0 50 BDAA O=C(O)c1cc(Br)cnc1F 40448809 VUGXRWXIIOSMCF-UHFFFAOYSA-N 219.997 1.681 0 50 BDAA in-vitro CCc1csc(CN[C@@H]2CCCNC2)n1 67956067 LIPFMTLEXGTWHS-SNVBAGLBSA-N 225.361 1.547 0 50 BDAA Cc1cnccc1CN(C)C(=O)[C@H](N)CC(C)C 71759193 LKFVSTMSNMFUSA-CYBMUJFWSA-N 249.358 1.722 0 50 BDAA C[C@H](C(=O)O)C(=O)N[C@@H]1C[C@H]1C1CCC1 570709227 HANUURUCTLXTNB-CNUIFLNQSA-N 211.261 1.012 0 50 BDAA Cn1ccc(CN2[C@H]3CCC[C@H]2CC3)n1 334311363 RFBGGGXFPVFPFT-RYUDHWBXSA-N 205.305 1.937 0 50 BDAA Cc1cccc(C(=O)NC[C@H]2CCCO2)c1 142929 JZSLUHRDIFJWGK-GFCCVEGCSA-N 219.284 1.904 0 50 BDAA CCOC(=O)CN(C=O)[C@H](C)c1ccccc1 1673717 WFDXDCVMMSACQE-LLVKDONJSA-N 235.283 1.769 0 50 BDAA O=C(O)CCCCC[C@@H]1CCNC(=O)N1 2485288 QYIKHFHOTWVFHY-MRVPVSSYSA-N 214.265 1.093 0 50 BDAA CC[C@H](C)NC(=O)C(=O)NCc1ccccc1 2494698 BCOBTHXKAWLXPW-JTQLQIEISA-N 234.299 1.218 0 50 BDAA O=C(O)[C@@]1(Cc2ccc(F)cc2)CCCN1 2527738 ZEZRGYZCUMIHIY-LBPRGKRZSA-N 223.247 1.575 0 50 BDAA CCOC(=O)N1CCC(N[C@H](C)COC)CC1 3683625 JSULWGMBORVTHV-SNVBAGLBSA-N 244.335 1.232 0 50 BDAA CCN(Cc1nc([C@@H]2CCCO2)no1)C1CC1 225598561 IZANPSLMWHAIQU-JTQLQIEISA-N 237.303 1.905 0 50 BDAA c1coc(-c2nc(-c3ncc[nH]3)no2)c1 225589467 SROQGRKEGFSHDT-UHFFFAOYSA-N 202.173 1.720 0 50 BDAA O=C1NCCCc2[nH]c(Cc3ccncc3)nc21 65503898 CNASWQIOGWYDRR-UHFFFAOYSA-N 242.282 1.072 0 50 BDAA CC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1C[C@H]2C=O 137635133 LOTCSFANLJGOCQ-AEJSXWLSSA-N 225.288 1.973 0 50 BDAA C(CC[C@@H]1CCCO1)CNC1CCNCC1 67841920 XZAPTWKYWRWOHI-CYBMUJFWSA-N 226.364 1.677 0 50 BDAA CC[C@@](C)(CCO)NCc1cnn(C)c1C 126293220 ZNRJNFKABOFHCF-LBPRGKRZSA-N 225.336 1.369 0 50 BDAA CC(C)(C)OC(=O)N[C@]1(C(=O)O)CC[C@@H]2C[C@H]21 253183342 KOSVYFCNHQQNBU-DNSOKLHBSA-N 241.287 1.764 0 50 BDAA Cc1ccsc1C(=O)Nc1nc[nH]n1 6452111 DNAGWGRTNCTMPE-UHFFFAOYSA-N 208.246 1.427 0 50 BDAA COC(=O)[C@H](C)N1CC[C@@H](C(C)(C)C)[C@@H](O)C1 253426230 PZYVGOZGLQRYAJ-AXFHLTTASA-N 243.347 1.277 0 50 BDAA C[C@@H](N)C(=O)N1CCc2c(F)cc(F)cc21 253432956 QDPMNLKNKMKKAJ-ZCFIWIBFSA-N 226.226 1.201 0 50 BDAA COc1ccccc1-c1cc(CN)on1 33414620 CITBUNBBGPEDJN-UHFFFAOYSA-N 204.229 1.809 0 50 BDAA CCCNC(=O)c1ccc(-c2cncnc2)nc1 32580969 ISKHBGSPANDRHU-UHFFFAOYSA-N 242.282 1.678 0 50 BDAA CC(C)N(C)C(=O)Cc1cccc(C(=O)O)c1 262104539 DUPCHSLCUKUANS-UHFFFAOYSA-N 235.283 1.794 0 50 BDAA C[C@H](NS(=O)(=O)C1(C)CC1)C(C)(F)F 334806620 XNDROQBXMNXAOI-LURJTMIESA-N 227.276 1.502 0 50 BDAA O=C(CO)NCc1ccc(Cl)cc1F 335830341 DOUKHJIESNEIQK-UHFFFAOYSA-N 217.627 1.088 0 50 BDAA COC(=O)[C@@H]1NCCC[C@H]1Cc1ccccc1 221030445 PNMRLUDWERIUSE-QWHCGFSZSA-N 233.311 1.770 0 50 BDAA Cc1ccc(CN(C)Cc2cn[nH]c2C(=O)O)o1 97660535 LLSJQHOWRXGEFZ-UHFFFAOYSA-N 249.270 1.641 0 50 BDAA C[C@@H]1CN(C(=O)OC(C)(C)C)C(=O)CC1=O 98181575 RBIJPKRRQHYYFP-SSDOTTSWSA-N 227.260 1.359 0 50 BDAA O=c1cc(Br)cnn1CC1CC1 255189614 RCDQQTLZRJKWEM-UHFFFAOYSA-N 229.077 1.416 0 50 BDAA CC(C)C[C@@H](CO)N(C)C(=O)c1ccncc1 184613743 BQICWKRHUUUSLB-LBPRGKRZSA-N 236.315 1.561 0 50 BDAA CCCn1ncc(-c2nc(C)nn2CCO)c1C 823033355 SZNVNYNJRABUFB-UHFFFAOYSA-N 249.318 1.161 0 50 BDAA CNCC(=O)NCc1csc2c1CCCC2 71748066 RLKOAPJTWSBELJ-UHFFFAOYSA-N 238.356 1.463 0 50 BDAA Clc1cnn(CCCN[C@H]2CCCOC2)c1 390082597 CYVVILYKHHBUJX-NSHDSACASA-N 243.738 1.695 0 50 BDAA CC(C)(C)OC(=O)N1CCC2(CC2)C(=O)C1 84309253 UCGIBIIHRXRKHW-UHFFFAOYSA-N 225.288 1.977 0 50 BDAA in-vitro CC(C)CC(C)(C)C(=O)N[C@@H]1CNC(=O)C1 408200467 CDLFXUOLNBEVMM-VIFPVBQESA-N 226.320 1.063 0 50 BDAA CCC(F)(F)CC(=O)N(C)C[C@H](O)C1CC1 690226002 UBWJTXDGBHCGJF-VIFPVBQESA-N 235.274 1.651 0 50 BDAA C[C@H]1C[C@@H](NC(=O)CC2CCSCC2)CO1 563184363 FRZOHRPPMANNDQ-GXSJLCMTSA-N 243.372 1.813 0 50 BDAA FC1(F)CNCC[C@@H]1N1CCCCC1 307278457 UPDXYZUQHSQLGD-VIFPVBQESA-N 204.264 1.470 0 50 BDAA CN(C)c1ccc2cc(C(=O)O)[nH]c2c1 3748714 VSCCUJFHSMALIB-UHFFFAOYSA-N 204.229 1.932 0 50 BDAA in-vitro C[C@@H](C(=O)N(C)CCC(=O)O)c1cccs1 124017157 YPUPCQRLYWVYEH-MRVPVSSYSA-N 241.312 1.785 0 50 BDAA Cc1ncsc1CNC(=O)[C@@]1(C)C[C@H]1F 335121333 LHXMDPIISRJHQZ-SCZZXKLOSA-N 228.292 1.816 0 50 BDAA CO[C@H]1CN(C(=O)C2CC(C)(O)C2)CC[C@H]1C 336265004 WCPXDIFFWYFLBO-JJOYANBFSA-N 241.331 1.031 0 50 BDAA CN(C)c1ccc(CN2C[C@H]3C[C@@]3(C)C2)cn1 1772806927 MEWPVMSSPLMSAU-OCCSQVGLSA-N 231.343 1.989 0 50 BDAA CC[C@]12C[C@@H]1CN(Cc1cc(O)nc(C)n1)C2 1772810648 NMRGTQPQSLKBNC-ZWNOBZJWSA-N 233.315 1.723 0 50 BDAA CNC(=O)C1CCN(Cc2cccc(C)c2)CC1 12333910 SXDRHIRJAHODSJ-UHFFFAOYSA-N 246.354 1.953 0 50 BDAA C=CC(=O)N1Cc2ccccc2OC[C@@H]1C 863971367 QUSYLBHISLHHSJ-JTQLQIEISA-N 217.268 1.982 0 50 BDAA CC[C@@]1(c2ccc(O)cc2)NC(=O)N(C)C1=O 5923859 OQPLORUDZLXXPD-LBPRGKRZSA-N 234.255 1.179 0 50 BDAA endogenous,world O=C(O)C1=C[C@H](c2ccccc2)n2ncnc2N1 11729649 SHOJQYUZKRWKDJ-SNVBAGLBSA-N 242.238 1.262 0 50 BDAA CCc1c(C(=O)O)nnn1-c1cccc(OC)c1 11888058 BCWKDNYJVPMGPG-UHFFFAOYSA-N 247.254 1.537 0 50 BDAA O=C(O)[C@@H]1CCCN(CC(F)(F)F)C1 19408065 NXVLLLCFRLCPOM-ZCFIWIBFSA-N 211.183 1.345 0 50 BDAA O=S(=O)(O)c1ccc(Cl)c2nonc12 2579069 YITNZTMNWIIAGA-UHFFFAOYSA-N 234.620 1.123 0 50 BDAA in-vitro Nc1cc(Br)ccc1C(=O)O 5420534 BNNICQAVXPXQAH-UHFFFAOYSA-N 216.034 1.730 0 50 BDAA in-vitro CCS(=O)(=O)NCCc1ccc(F)cc1 6727081 JXNUDAILSSXCDK-UHFFFAOYSA-N 231.292 1.308 0 50 BDAA C=CC(=O)N1[C@H]2CC[C@H]1CC(c1noc(C)n1)C2 1120553501 BWIRGFDMGSAOKI-QWRGUYRKSA-N 247.298 1.801 0 50 BDAA CC(C)(C)SCCNC(=O)[C@@H]1CCCN1 153826092 REAHOQCUPVEKLK-VIFPVBQESA-N 230.377 1.386 0 50 BDAA C[C@@H]1CC[C@@H](O)CN1Cc1cccc(C(=O)O)c1 399316842 TUPHLINVTJABGZ-ZWNOBZJWSA-N 249.310 1.730 0 50 BDAA O[C@@H]1CN(Cc2cnccc2Cl)C[C@H]1F 952869372 QWZXLXQYKGPCIJ-NXEZZACHSA-N 230.670 1.250 0 50 BDAA CC(C)n1cnc2c(Cl)nc(N)nc21 114523964 JZUJPTIMHWPRFK-UHFFFAOYSA-N 211.656 1.643 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2CC(=O)C[C@H]21 144802562 JNEVOEJEWWUZIO-VXNVDRBHSA-N 211.261 1.585 0 50 BDAA Cc1ccc2ncc(NC(=O)C3(N)CC3)cc2c1 2325786325 CDDGAJXVBNYOCC-UHFFFAOYSA-N 241.294 1.973 0 50 BDAA CCN1CCC(NC[C@H]2CCCO2)CC1 220858 OODWBMKCUZHHRT-GFCCVEGCSA-N 212.337 1.239 0 50 BDAA CCOc1ccc([C@@H]2CNC(=O)C2)cc1 235404 VOEPJKKJSUDUAH-JTQLQIEISA-N 205.257 1.689 0 50 BDAA c1ccc(Cn2nnnc2-c2ccco2)cc1 238004 WHVCPILBSDIJJE-UHFFFAOYSA-N 226.239 1.981 0 50 BDAA C[C@@H](C(=O)O)c1nn(C)c(=O)c2ccccc12 334983 LJHCOVCVTPGZNT-SSDOTTSWSA-N 232.239 1.122 0 50 BDAA CCC[C@H](C(=O)OCC)C(=O)C(=O)OCC 2045259 FQQZGZZZSPUFKV-QMMMGPOBSA-N 230.260 1.098 0 50 BDAA CCn1c(CCn2ccnc2C)n[nH]c1=S 2482991 VKCHQHGHBGSFBS-UHFFFAOYSA-N 237.332 1.708 0 50 BDAA CCOC(=O)[C@@H]1CC(=O)OC12CCCCC2 3681450 PPDHIIWHJRYQFJ-VIFPVBQESA-N 226.272 1.816 0 50 BDAA O=C(O)COc1cccc(N2CCCC2=O)c1 4218565 HMGZHMDHVIKYOC-UHFFFAOYSA-N 235.239 1.277 0 50 BDAA COCC(=O)Nc1ccccc1CN1CCCC1 41971753 VMUHRWIQCFZESZ-UHFFFAOYSA-N 248.326 1.867 0 50 BDAA N=c1ccccn1C[C@@H](O)COc1ccccc1 100310358 QDHFHBIBVRWJLD-GFCCVEGCSA-N 244.294 1.407 0 50 BDAA CCCNCCNC(=O)c1ccnc(Cl)c1 225482398 QIXZRURHLHPXSN-UHFFFAOYSA-N 241.722 1.464 0 50 BDAA COc1ccc(CC(=O)O)c(C(F)(F)F)n1 309182138 CTTNGRZYMHGKMC-UHFFFAOYSA-N 235.161 1.736 0 50 BDAA COC[C@H](O)CCN[C@@H]1CC(C)(C)C[C@H]1C 248848328 IRKIKPJXMCVJPI-IJLUTSLNSA-N 229.364 1.798 0 50 BDAA O=C(OCc1ccccc1)N1CC[C@@H]2N[C@@H]2C1 115589006 TXZYIWWGXYFCDA-NWDGAFQWSA-N 232.283 1.369 0 50 BDAA O=Cc1ccc(OC(F)(F)C(=O)O)cc1 36878459 QCWNOKOXNFYRSK-UHFFFAOYSA-N 216.139 1.555 0 50 BDAA in-vitro O=C(O)[C@H]1C[C@H]1C(=O)Nc1cc(F)ccc1F 4105014 QTWGHTBKFVANGX-RQJHMYQMSA-N 241.193 1.624 0 50 BDAA in-vivo COc1cc(C)nc(NCc2cnn(C)c2C)n1 230145737 QIEBZDYBSGAMOZ-UHFFFAOYSA-N 247.302 1.448 0 50 BDAA CON(C)c1cc(SC)nc(SC)n1 328599643 SREDOZMPSPUMRT-UHFFFAOYSA-N 231.346 1.918 0 50 BDAA FC(F)(F)c1nc(Cl)nc2c1CNC2 258845181 KGIGPLWYWVTQCQ-UHFFFAOYSA-N 223.585 1.752 0 50 BDAA C[C@]12CC(=O)C[C@@]1(C)CC1(C2)OCCO1 34408916 LYRTWXJAMZJUNK-PHIMTYICSA-N 210.273 1.899 0 50 BDAA O=C(Nc1cc(F)ccc1O)[C@@H]1CCOC1 174887518 HTVJYMFJEPOVSO-SSDOTTSWSA-N 225.219 1.506 0 50 BDAA CCc1nc2cc(-c3ccnn3C)cnc2[nH]1 426389204 DDEFMKUNRZZQJC-UHFFFAOYSA-N 227.271 1.921 0 50 BDAA O=S1(=O)CCCN1c1ccccc1F 41228131 JDIJXTANDAIYBV-UHFFFAOYSA-N 215.249 1.366 0 50 BDAA Cc1ccc(OCC(=O)N2CC[C@@H](CN)C2)cc1 178524161 ULKTZNSOCPDAOE-LBPRGKRZSA-N 248.326 1.181 0 50 BDAA Nc1c(Br)cccc1CO 95931360 ZPCQHOKATFHJST-UHFFFAOYSA-N 202.051 1.524 0 50 BDAA C[C@@H]1C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 238417392 SZFDJSLFSMVIOM-RQJHMYQMSA-N 215.249 1.469 0 50 BDAA C[C@@H]1C[C@H](N)CCN1C(=O)/C=C/c1ccccn1 237405920 OFKCSVFTJRDARB-IEVRTODYSA-N 245.326 1.433 0 50 BDAA O=C(O)CC[C@@]1(Cc2ccco2)CCC(=O)N1 299776712 DDICOVGBKIVWGB-GFCCVEGCSA-N 237.255 1.336 0 50 BDAA Cc1nn(C)c(C)c1NC(=O)NCc1ccon1 299796355 REKRZJJXGDWEGD-UHFFFAOYSA-N 249.274 1.347 0 50 BDAA CC[C@@H]1CCC(=O)C[C@H]1N1CCOCC1 725363208 ZICJAIVIOZVCNY-ZYHUDNBSSA-N 211.305 1.466 0 50 BDAA Cc1cccc(C[C@@H](C)NC(=O)C2(CO)CC2)n1 584884908 QARUIQZVPWJQMC-LLVKDONJSA-N 248.326 1.210 0 50 BDAA Cc1[nH]ccc1C(=O)NCc1cc(C2CC2)n[nH]1 584900107 JTVHYWFOHULHAE-UHFFFAOYSA-N 244.298 1.854 0 50 BDAA Cc1nc2c([nH]1)CN(CC1(C)CCOCC1)CC2 670453090 OKUXBAXASUOAGI-UHFFFAOYSA-N 249.358 1.893 0 50 BDAA COC(=O)c1cc2oc(C(=O)O)cc2[nH]1 685944064 DCGPHZFWWWWBSG-UHFFFAOYSA-N 209.157 1.246 0 50 BDAA CC(C)(C)OC(=O)N[C@H]1CCC[C@@H]1CN 60394246 HGRDDBPZHZEGNY-BDAKNGLRSA-N 214.309 1.639 0 50 BDAA in-vitro Cc1[nH]nc(CN(C)[C@H](C)CC(N)=O)c1Cl 952975796 LEPVQRRUBOVCDQ-ZCFIWIBFSA-N 244.726 1.067 0 50 BDAA O=C1CCc2cc(Br)cnc21 66354290 TWEMEGANYJCTRY-UHFFFAOYSA-N 212.046 1.973 0 50 BDAA in-vitro Cc1nc(N(C)C)[nH]c(=NC2CCCCCC2)n1 408327428 DACIMMQAUIZPJN-UHFFFAOYSA-N 249.362 1.803 0 50 BDAA O=C1COc2nc(Br)ccc2N1 91297138 SFSUNEUWRUJCDV-UHFFFAOYSA-N 229.033 1.175 0 50 BDAA in-vitro COc1ccc([Si](C)(C)C)nc1OC 169794060 YEWXSCYFBZMKQZ-UHFFFAOYSA-N 211.337 1.644 0 50 BDAA in-vitro Nc1cc(Br)cnc1C=O 95773420 LBGAGUYLIVTKPI-UHFFFAOYSA-N 201.023 1.239 0 50 BDAA in-vitro C[C@@H](CCn1cncn1)Nc1cccc(CO)c1 170608710 JFPRVOBDXCFTEL-NSHDSACASA-N 246.314 1.661 0 50 BDAA COCCC1CCN(S(=O)(=O)C(C)C)CC1 704222346 OIVSOCGPBSFOOV-UHFFFAOYSA-N 249.376 1.473 0 50 BDAA C[C@H]1CN(C(=O)C(C)(C)F)c2cccnc2O1 189060890 GEGVYKLYLZTYLH-QMMMGPOBSA-N 238.262 1.944 0 50 BDAA CNc1nnc(SCc2ncccn2)s1 190976416 PXTHKAXQOAQKPD-UHFFFAOYSA-N 239.329 1.662 0 50 BDAA Cc1cc(Cl)ccc1C(=O)NCCC(=O)O 194955609 BYNWGYFGHLKZOG-UHFFFAOYSA-N 241.674 1.853 0 50 BDAA COC(=O)c1[nH]c2ccc(OC)cc2c1O 199181914 RMXXPYJJTXRFCX-UHFFFAOYSA-N 221.212 1.669 0 50 BDAA c1nc(N2CC[C@H]3C[C@@H]3C2)c2cc[nH]c2n1 664521234 BDGVJOVCSDDPFD-DTWKUNHWSA-N 214.272 1.804 0 50 BDAA c1cncc(CCN[C@H]2C[C@@H]3OCCC[C@H]23)c1 1775987640 PIANZDNPEPHQGU-RDBSUJKOSA-N 232.327 1.781 0 50 BDAA C[C@@H]1CN=C(NCc2ccccc2)N1C 1775997803 MUEUWIGNQCUKQG-SNVBAGLBSA-N 203.289 1.466 0 50 BDAA CCCc1nc(C)cc(N2C[C@@H](O)[C@H](F)C2)n1 1529105763 HUPQKKIDSRMSOV-NXEZZACHSA-N 239.294 1.257 0 50 BDAA Cc1cc(NCCc2ncccc2F)ncn1 225814255 QWVUSHBMQMHRRD-UHFFFAOYSA-N 232.262 1.974 0 50 BDAA C[C@@H](NC(=O)[C@H]1CCCC(F)(F)CC1)C(=O)O 1875288630 PVVDNFAJEBXVPU-SFYZADRCSA-N 249.257 1.791 0 50 BDAA CC(=O)c1cnc(NC[C@H]2CCCOC2)nc1C 1704306043 UQXPUNQCFIDFCI-LLVKDONJSA-N 249.314 1.826 0 50 BDAA C[C@H]1CN(C[C@H]2CCCCCN2)C[C@@H](C)O1 22917439 ZEFSYICWVYTDPY-FRRDWIJNSA-N 226.364 1.628 0 50 BDAA in-vitro CCOC(=O)CC1CN(C(=O)OC(C)(C)C)C1 34513996 HTYZZXUWPRCEIN-UHFFFAOYSA-N 243.303 1.807 0 50 BDAA in-vitro OCc1cccc(CNCc2cc[nH]n2)c1 163907618 PWRDVERICYMAGO-UHFFFAOYSA-N 217.272 1.192 0 50 BDAA CCOC(=O)[C@H](CNC)Cc1ccc(C)cc1 12649762 CFRDAGBUYJXANB-ZDUSSCGKSA-N 235.327 1.936 0 50 BDAA O=C(O)C(CCc1ccccc1)C(=O)O 5682547 IUZIGXNXWJEZLU-UHFFFAOYSA-N 208.213 1.405 0 50 BDAA NC(=O)[C@H]1CC(=O)N(c2cccc(Cl)c2)C1 11866622 OTLOPSYNVYESND-ZETCQYMHSA-N 238.674 1.178 0 50 BDAA COc1ccc([C@@H]2NCCc3nc[nH]c32)c(F)c1 12243814 IJBBWLLIWZYCNK-LBPRGKRZSA-N 247.273 1.793 0 50 BDAA CCn1ncc(Br)c1C(=O)O 2389250 QBZXHFRMFOYDSR-UHFFFAOYSA-N 219.038 1.364 0 50 BDAA in-vitro COC(=O)c1ccc(C(=O)OC)c(F)c1 2584297 NCRFSIQSCLJDIC-UHFFFAOYSA-N 212.176 1.399 0 50 BDAA in-vitro C=CC(=O)N1CCc2cc(F)ccc2C1 863970408 IHBIQWTZXNPTSB-UHFFFAOYSA-N 205.232 1.896 0 50 BDAA O=C(NOc1ccccc1)[C@@H]1C[C@@H]2CC[C@H]1O2 1875309558 CFDBDZDTAGEHQZ-QJPTWQEYSA-N 233.267 1.664 0 50 BDAA O=C(C[C@@H]1CCOC1)NCc1cccc(CO)c1 352681476 XLPXDJRUUBHCMX-ZDUSSCGKSA-N 249.310 1.222 0 50 BDAA O=C(OCCCO)c1ccc(F)c(F)c1 258532032 GHGKRZNQJIGXGV-UHFFFAOYSA-N 216.183 1.504 0 50 BDAA COc1ccc(-c2cc(OC)c(C)[nH]c2=N)cn1 2100554713 ASMDHRVRCFLJDZ-UHFFFAOYSA-N 245.282 1.882 0 50 BDAA O=C(NC1COC1)c1ccc2cccc(F)c2n1 2325815764 CIBKSMIGFHNSCD-UHFFFAOYSA-N 246.241 1.503 0 50 BDAA O=C(NCC(F)F)c1cc2nc[nH]c2cc1F 2325816035 JTNMZAJUCGJQMO-UHFFFAOYSA-N 243.188 1.697 0 50 BDAA O=C(NCc1ccc2c(c1)OCO2)c1ccco1 147400 MSELKGDSQJSCNS-UHFFFAOYSA-N 245.234 1.938 0 50 BDAA O=C(O)CC[C@@H](NCc1cccs1)C(=O)O 395939 JIWPSAHWRZGJAP-MRVPVSSYSA-N 243.284 1.156 0 50 BDAA CCOCC(=O)NCc1ccc(OC)cc1 2735218 VYVOJOIGYFOLAT-UHFFFAOYSA-N 223.272 1.348 0 50 BDAA COc1ccc(N)c2nc(C)c(C)nc12 3161587 HVCCMIVWQBFDJO-UHFFFAOYSA-N 203.245 1.837 0 50 BDAA CCOCCCNC(=O)Cc1ccc(F)cc1 4165563 KKNJEDSCDKBVQZ-UHFFFAOYSA-N 239.290 1.911 0 50 BDAA COC(=O)C1=C(C(=O)OC)C=CC=CC=C1 4962247 OLLLUZVYFNNOAS-UHFFFAOYSA-N 220.224 1.311 0 50 BDAA CC(C)NC(=O)NC1[C@H]2[C@H]3CC[C@@H](C3)[C@H]12 246133301 ZRZVUIWPGGJCRQ-XKNYDFJKSA-N 208.305 1.739 0 50 BDAA CN(C)[C@@H]1CCCN(C(=O)[C@H]2CCCO2)CC1 225448970 CVRRCKSRMNPDFG-VXGBXAGGSA-N 240.347 1.108 0 50 BDAA CON(C)C(=O)c1cccc(Cl)n1 51073288 XSSPRYGYLWAQOR-UHFFFAOYSA-N 200.625 1.368 0 50 BDAA CCC[C@@H](C)c1nnc(NC(=O)C(=O)O)s1 20204883 DCVXDGUTJDOPEU-RXMQYKEDSA-N 243.288 1.465 0 50 BDAA CCNc1ccc(N2CCOCC2)cc1 20143840 BJEWSJOAAMEMSP-UHFFFAOYSA-N 206.289 1.955 0 50 BDAA CCc1noc([C@@H](C)N2CCO[C@@H](C)C2)n1 229089493 CRSUBHZPSSOGFB-DTWKUNHWSA-N 225.292 1.414 0 50 BDAA C[C@@H](C(=O)N1CCNC[C@H]1C)c1cccnc1 124856445 VTQYNTNFMPEQNC-GHMZBOCLSA-N 233.315 1.005 0 50 BDAA COC(=O)[C@H](C)N1CC[C@H](C(C)(C)C)[C@@H](O)C1 253426243 PZYVGOZGLQRYAJ-DCAQKATOSA-N 243.347 1.277 0 50 BDAA COc1cnc(N2C[C@H]3CC=CC[C@H]3C2)nc1 72153431 XVPDRNWMSPIUNO-PHIMTYICSA-N 231.299 1.888 0 50 BDAA COC(=O)CCCC[C@@H](C)C(=O)OC 44082625 KNHPIDSTNJTCOI-MRVPVSSYSA-N 202.250 1.529 0 50 BDAA Cn1nc2c(c1CNCc1ccco1)CCC2 225521129 OFENGLDQZMYLRE-UHFFFAOYSA-N 231.299 1.792 0 50 BDAA O=C(Nc1cc[nH]n1)c1c(F)cccc1F 42413921 UMBVHXNGQIFPCN-UHFFFAOYSA-N 223.182 1.940 0 50 BDAA COc1ccc(C(N)=O)cc1-c1c(C)n[nH]c1C 426746354 WSNHNUOQALIATJ-UHFFFAOYSA-N 245.282 1.801 0 50 BDAA Cc1cnc(C=O)cc1Br 95642496 OQUTVBJUSOBKKN-UHFFFAOYSA-N 200.035 1.965 0 50 BDAA CO[C@@H](C)CSc1nnnn1C1CC1 180749059 ZUVFCCJTAALGGL-LURJTMIESA-N 214.294 1.135 0 50 BDAA CCn1ncc(-c2nc([C@H]3CCOC3)no2)c1C 96130246 CDDDXCSZKZYOEK-VIFPVBQESA-N 248.286 1.765 0 50 BDAA O=C(O)[C@@H]1[C@@H]2C[C@H]2CN1C(=O)c1ccc(F)cc1 247367402 GDVQTWSMSQVCRX-GDPRMGEGSA-N 249.241 1.371 0 50 BDAA CC(C)(C)NC(=O)NCC1(N)CCCC1 656473626 GKJVMUMCXGTWSH-UHFFFAOYSA-N 213.325 1.356 0 50 BDAA CC[C@H](NCc1c(F)cncc1F)C(=O)OC 725262781 OKHNOUHGXHGVQO-JTQLQIEISA-N 244.241 1.401 0 50 BDAA NC(=O)c1ccc(-c2cnc(C(=O)O)nc2)s1 675069472 HONPNKRNXGHYMU-UHFFFAOYSA-N 249.251 1.002 0 50 BDAA CC(C)(C)OC(=O)N1CC(CCO)C1 71606407 PIEFOIGZJZFQQJ-UHFFFAOYSA-N 201.266 1.236 0 50 BDAA in-vitro Clc1cnn(CCCN[C@@H]2CCCOC2)c1 390082595 CYVVILYKHHBUJX-LLVKDONJSA-N 243.738 1.695 0 50 BDAA Cc1cc(C(=O)N[C@H](CO)CC(C)C)ns1 278426083 CHXVNOVWDGOQFT-VIFPVBQESA-N 242.344 1.588 0 50 BDAA CCOc1cc(NCc2cccnc2N)ncn1 408523053 OLLDVLCOAWVDLU-UHFFFAOYSA-N 245.286 1.465 0 50 BDAA Cc1nc(Cn2cncn2)nc2ccccc12 193633438 SKFFULONMLWIAY-UHFFFAOYSA-N 225.255 1.578 0 50 BDAA CC(C)[C@@](C)(O)CNC[C@@H]1CCC=CO1 194452745 OMDXDLGXKIHUSC-RYUDHWBXSA-N 213.321 1.676 0 50 BDAA CC(C)(C)CN(CC(=O)O)C(=O)[C@H]1CCCO1 659782729 GIYRCOBLADOOTM-SECBINFHSA-N 243.303 1.125 0 50 BDAA CCC(=O)N1CCC(OC)(C(F)(F)F)CC1 576649738 QDTQYXBQYHFMHI-UHFFFAOYSA-N 239.237 1.966 0 50 BDAA Cc1c[nH]c(-c2nccn2[C@H]2CCCN(C)C2)n1 1857741279 LPCXHTWZYQSNPR-NSHDSACASA-N 245.330 1.848 0 50 BDAA CN1CC[C@H](n2ccnc2-c2ccccn2)C1=O 1875246153 IZUGLMHUANVNJJ-NSHDSACASA-N 242.282 1.348 0 50 BDAA CCOC(=O)C(=O)Nc1ccc(C)cc1 2169897 AAMWAWJQPFWTEN-UHFFFAOYSA-N 207.229 1.497 0 50 BDAA in-vitro CN1CCC(N[C@@H]2CCC[C@H]3OCC[C@@H]23)CC1 230163999 YMUYHSLEGBPDRN-BFHYXJOUSA-N 238.375 1.628 0 50 BDAA COc1cc(C=O)c(C(=O)O)cc1OC 4299108 CXANNUKKXKKTKG-UHFFFAOYSA-N 210.185 1.215 0 50 BDAA in-vitro CC(C)CC[C@@H]1CCCCN1C(=O)CN 122585152 IJKWAVACBPUWTR-NSHDSACASA-N 212.337 1.762 0 50 BDAA OCC1CCN(CCc2ccccc2)CC1 19089185 GBSSHKIMVABZLJ-UHFFFAOYSA-N 219.328 1.933 0 50 BDAA in-vitro Cn1nccc1C(=O)NC1CCCCC1 5669989 PIXILZNEFVXMJY-UHFFFAOYSA-N 207.277 1.483 0 50 BDAA Cc1cc(=O)cc(C(=O)N[C@@H]2C=CCCC2)[nH]1 1857689748 XIPPESPGOFJPHR-SNVBAGLBSA-N 232.283 1.522 0 50 BDAA C=CC(=O)N[C@@H]1CCO[C@@H](c2ccncc2)C1 863971595 ZZWUXNNBVHGWAO-VXGBXAGGSA-N 232.283 1.604 0 50 BDAA COc1cnccc1[C@H](C)N[C@@H]1C=C[C@H](CO)C1 1875285367 LLDYWJVXUDIYCY-SDDRHHMPSA-N 248.326 1.678 0 50 BDAA O=C(C1=C[C@@H]2CCCCC[C@@H]12)N1CC[C@H](O)C1 1875306559 KHSKKUUONVDYOL-SDDRHHMPSA-N 235.327 1.716 0 50 BDAA C=CC(=O)NCC(=O)C1C2CC3CC(C2)CC1C3 1776007163 UYQXEOIJKSXOKP-UHFFFAOYSA-N 247.338 1.930 0 50 BDAA CCOC(=O)c1nc(C(=O)O)cs1 40435366 CDZCZDWBECKRKA-UHFFFAOYSA-N 201.203 1.018 0 50 BDAA in-vitro CN1C[C@H](N[C@H]2CCCC2(C)C)CC1=O 308801583 DUIRBVFYVBFLKD-ZJUUUORDSA-N 210.321 1.385 0 50 BDAA O=C(N1CCC[C@@H](CCO)CC1)C(F)(F)F 817698180 QXNIFDJUBOYUEP-MRVPVSSYSA-N 239.237 1.560 0 50 BDAA CNC(=O)C(C)(C)CN[C@H]1C[C@@H]2CCCC[C@@H]21 712493339 WKXXCUKWFXJQKS-SRVKXCTJSA-N 238.375 1.927 0 50 BDAA O=C(/C=C/c1cocn1)NC[C@H]1C[C@@H]2C[C@@H]2C1 2325774127 CKLYMOOLKFVLGN-QOFHSTJPSA-N 232.283 1.850 0 50 BDAA Cn1cnc2c(C(=O)NC3(C)CC3)cccc21 2325776422 LJXDEBYAKDXEFR-UHFFFAOYSA-N 229.283 1.856 0 50 BDAA CCc1c2cc(OC)c(OC)cc2cc(=O)n1N 280971 DSIZAPPKJPMKLN-UHFFFAOYSA-N 248.282 1.295 0 50 BDAA O=C(Cc1cccs1)N[C@H]1CCSC1=O 285599 CRTJZHGQIZACMI-QMMMGPOBSA-N 241.337 1.439 0 50 BDAA O=C(Nc1ccc(F)cc1F)Nn1cnnc1 610949 LLGNLJFRAKXSEM-UHFFFAOYSA-N 239.185 1.332 0 50 BDAA COC(=O)c1oc2nc(C)cc(C)c2c1N 873766 YLWSLDLOSJQFTR-UHFFFAOYSA-N 220.228 1.813 0 50 BDAA Cc1ccccc1N1C(=O)NC(=O)C[C@H]1C 2182875 NSAABUDAWUPAPL-SECBINFHSA-N 218.256 1.830 0 50 BDAA NC1CCN(c2cccc(Cl)n2)CC1 2383344 WPVVMKYQOMJPIN-UHFFFAOYSA-N 211.696 1.663 0 50 BDAA biogenic,investigational O=C(O)Cn1cc(Br)c(C2CC2)n1 2538713 DLIOLRMWZAEYPN-UHFFFAOYSA-N 245.076 1.608 0 50 BDAA in-vitro CC(C)(C)CC(=O)N1CCC(C(N)=O)CC1 2879084 AMOFGAFUELJIOR-UHFFFAOYSA-N 226.320 1.147 0 50 BDAA O=C(O)c1ccccc1OCCN1CCCC1=O 4992794 QQCXSNCLVWSWPL-UHFFFAOYSA-N 249.266 1.386 0 50 BDAA CCn1c(CCCO)nc2cc(N)ccc21 6678481 RNQNXMRDJIUSDJ-UHFFFAOYSA-N 219.288 1.563 0 50 BDAA Cc1ccccc1CCC(=O)Nn1cnnc1 67604806 OTVJBMVPWUDBBQ-UHFFFAOYSA-N 230.271 1.289 0 50 BDAA c1ccc(Cc2n[nH]c([C@@H]3CCOC3)n2)cc1 65404518 SWIFSKGIWYJEQM-LLVKDONJSA-N 229.283 1.899 0 50 BDAA NCCc1nncn1-c1ccc(Cl)cc1 67725986 VFCSTGUVEYRUOK-UHFFFAOYSA-N 222.679 1.422 0 50 BDAA CCN(C(=O)c1ccc(F)c(C)c1)[C@H](C)CO 67946619 NLWGNSKNRBMBRH-SNVBAGLBSA-N 239.290 1.977 0 50 BDAA Cc1cc(F)cc(C(=O)N2CCC[C@H]2CN)c1 135241559 NPBZVZFIYMCMGN-LBPRGKRZSA-N 236.290 1.697 0 50 BDAA Cc1ccc(NC(=O)c2cc(=O)[nH]c(O)n2)cc1 98294 RLWXZXBKSWDKQF-UHFFFAOYSA-N 245.238 1.036 0 50 BDAA biogenic COc1cc(F)ccc1-c1ccnc2nncn12 32096305 DHPNUKLPMKTBNQ-UHFFFAOYSA-N 244.229 1.939 0 50 BDAA COC(=O)c1cccc2c1OCCCO2 34065127 BJNYCVKDFWCNLT-UHFFFAOYSA-N 208.213 1.635 0 50 BDAA COC(=O)CS(=O)(=O)CCC(F)=C(F)F 5526160 LFCITJGUGBWWTG-UHFFFAOYSA-N 246.206 1.042 0 50 BDAA O[C@@H]1CCN(CC2CCC(F)(F)CC2)C1 334519123 OZXKSFLFCVBNEQ-SNVBAGLBSA-N 219.275 1.879 0 50 BDAA C[C@@H](C(=O)Nc1cc[nH]n1)n1cccc1 135994200 YZYPQRRKHMCOEJ-QMMMGPOBSA-N 204.233 1.411 0 50 BDAA Cc1nn(Cc2ccon2)c(=O)c2ccccc12 40545239 PFFHIFOBCXSCEM-UHFFFAOYSA-N 241.250 1.741 0 50 BDAA Cc1cnn([C@H](C)C(=O)N(C)Cc2ccn[nH]2)c1 221360398 HBYXPDUWWKTSTH-SNVBAGLBSA-N 247.302 1.134 0 50 BDAA CC(C(=O)N1CC[C@H](C(=O)O)C1)=C1CCCC1 178271083 ANBDPUDXRIACFR-NSHDSACASA-N 237.299 1.810 0 50 BDAA O=C(O)c1ccnc(C(F)(F)F)c1O 238685166 OTSFUAWMOUAIHT-UHFFFAOYSA-N 207.107 1.504 0 50 BDAA CC(C)(C)OC(=O)N1[C@@H]2CC[C@H](N)[C@H]1CC2 238790019 LJSMXQVRQBFKNF-KXUCPTDWSA-N 226.320 1.876 0 50 BDAA CC(C)n1cc(Br)ncc1=O 255186983 ALJBKAAJGPCZIF-UHFFFAOYSA-N 217.066 1.587 0 50 BDAA Cc1ccccc1[C@@H]1CN([C@H](C)C(=O)O)CCO1 299752250 SZWKQYVKIWOBTQ-YPMHNXCESA-N 249.310 1.841 0 50 BDAA COC(=O)Cc1c(F)cc(C)cc1F 263624507 RDXVCZVKABNPRC-UHFFFAOYSA-N 200.184 1.989 0 50 BDAA CNC(=O)Cc1noc([C@@H]2C[C@H]3CC[C@H]2C3)n1 110682144 AMOQGYPDOGRBPC-XHNCKOQMSA-N 235.287 1.262 0 50 BDAA Cn1nccc1-c1ccccc1OC[C@H]1CO1 214929825 GZDDANGKRXMDLV-SNVBAGLBSA-N 230.267 1.865 0 50 BDAA C[C@H](CN(C)CCO)NCc1cccc(F)c1 952973832 SBISKFNPVRWOAG-LLVKDONJSA-N 240.322 1.228 0 50 BDAA CC(C)CN1CCC([C@@H]2CCNC2)CC1 71764596 BJCUQARVSLNCJT-CYBMUJFWSA-N 210.365 1.964 0 50 BDAA CC(C)(C)OC(=O)N1CCC[C@@]2(CCN2)C1 72194289 VOOWCGDOUHRBEJ-GFCCVEGCSA-N 226.320 1.749 0 50 BDAA in-vitro CC(=O)N1CC(NC(=O)C2=CCCCCC2)C1 170083906 JDANNYAXTYECQT-UHFFFAOYSA-N 236.315 1.224 0 50 BDAA CSC[C@@H](C)C(=O)NCc1ccns1 585124027 LRVBSMNKYQZFOO-SSDOTTSWSA-N 230.358 1.758 0 50 BDAA O=C(O)c1ncc(Br)cc1F 39934076 JXHUXOAJAYWMHK-UHFFFAOYSA-N 219.997 1.681 0 50 BDAA in-vitro Cc1cccc(F)c1CN=c1ccn(CCO)[nH]1 1857528991 LGTMLRJJMWGBGA-UHFFFAOYSA-N 249.289 1.357 0 50 BDAA COC(=O)[C@@H]1CCn2c(nnc2C(C)(C)C)C1 118197254 LOQDJZFADHLTCJ-MRVPVSSYSA-N 237.303 1.311 0 50 BDAA Nc1cccc(-c2cn3cccnc3n2)c1 1390338 HUUWWGMUBHRQMS-UHFFFAOYSA-N 210.240 1.979 0 50 BDAA in-vitro COc1ccc(Cl)cc1CC(=O)O 4218546 KEUMRDNHQQLLKV-UHFFFAOYSA-N 200.621 1.976 0 50 BDAA in-vitro CCOC(=O)[C@@H]1CCC[C@@H](C(=O)OCC)C1 5856962 MAQGUOIUBYAVNL-NXEZZACHSA-N 228.288 1.919 0 50 BDAA in-vitro C[C@@H](C(=O)O)n1nnc(-c2cccc(F)c2)n1 566814893 PJHVMQSGXAWOLV-LURJTMIESA-N 236.206 1.125 0 50 BDAA CCOC(=O)[C@@H](C)N1CCC2(CCC2)C1 123022881 OWRIXYWRIMIHSH-SNVBAGLBSA-N 211.305 1.814 0 50 BDAA CCCNS(=O)(=O)c1ccc(F)cc1C 16319730 LGSOITBLNVRJPM-UHFFFAOYSA-N 231.292 1.822 0 50 BDAA O=c1cc(-c2ccccc2)nc(NO)[nH]1 16512934 HTNOQOYSBUUBFN-UHFFFAOYSA-N 203.201 1.238 0 50 BDAA C[C@H]1COC[C@@H](C)N1C(=O)[C@@H]1CCC[C@@H](N)C1 237635064 QHPQFGRSHBFWIM-WRWGMCAJSA-N 240.347 1.140 0 50 BDAA Cc1ccccc1C1(C(=O)N(C)CC(=O)O)CC1 136268701 HQJGVYOWOLPMKL-UHFFFAOYSA-N 247.294 1.570 0 50 BDAA COC(=O)c1c[nH]nc1Cc1cccc(N)c1 1857783519 VHCSJWWSYQJNSN-UHFFFAOYSA-N 231.255 1.369 0 50 BDAA OC[C@@]12CC[C@@]1(CO)CN(Cc1ccccc1)C2 1875272552 DUSNYKGVVOJQAF-GJZGRUSLSA-N 247.338 1.253 0 50 BDAA CC(C)(C)OC(=O)N[C@@H]1CC[C@@]12C[C@@H]2C(=O)O 1775955748 FJBAWEKTWJZKEW-RWYTXXIDSA-N 241.287 1.764 0 50 BDAA C=CC(=O)NC[C@@H](O)Cc1ccccc1F 1776003353 KSZBFLSASBWNAX-JTQLQIEISA-N 223.247 1.031 0 50 BDAA C[C@H]1[C@@H](C)[C@@H]1NC(=O)Cn1cnc2ccccc21 2325797082 IAFADOVICRLLSY-MSRIBSCDSA-N 243.310 1.807 0 50 BDAA CC(=O)Cc1ccccc1OCC(=O)O 283831 JNEYTRRUROUDSN-UHFFFAOYSA-N 208.213 1.282 0 50 BDAA Cc1ccc(NC(=O)[C@@H]2CCCO2)nc1 4750341 BFRXGCPOQMOBHK-VIFPVBQESA-N 206.245 1.508 0 50 BDAA COC(=O)N[C@H]1CCCC[C@@H]1NC(=O)OC 4810799 LGAMISDLBPMRFI-YUMQZZPRSA-N 230.264 1.010 0 50 BDAA CC(=O)N1CCN(Cc2sccc2C)CC1 23281858 UOGVRXUCMNNWRV-UHFFFAOYSA-N 238.356 1.721 0 50 BDAA O=C(O)C(F)(F)n1cc(-c2ccccc2)nn1 408525999 ULFZLAMTVUZOKN-UHFFFAOYSA-N 239.181 1.579 0 50 BDAA c1ccc2c(c1)CC[C@H](N1CCNCC1)C2 20999720 KEFHPVYDYSDBRR-AWEZNQCLSA-N 216.328 1.449 0 50 BDAA CC(C)(C)OC(=O)N[C@@H](CCCCO)C(=O)O 2386595 BRFDKSWARKFUGQ-QMMMGPOBSA-N 247.291 1.127 0 50 BDAA biogenic,in-vitro NC1(C(=O)N[C@H]2CC[C@@H]3CCC[C@@H]32)CC1 77375735 RQMXMIYCGRUBBD-GUBZILKMSA-N 208.305 1.173 0 50 BDAA NC(=O)Cc1cccc(OCC2CC2)c1 124139436 DEFRBCFMHATIFB-UHFFFAOYSA-N 205.257 1.503 0 50 BDAA C[C@@H](O)c1cncc(Br)c1 39366938 SRELUKWTQNFSRR-RXMQYKEDSA-N 202.051 1.897 0 50 BDAA in-vitro O=C(NCCSCC1CC1)[C@H]1CCCCN1 253429059 BYVFFMGHSUQLHD-LLVKDONJSA-N 242.388 1.388 0 50 BDAA CC[C@]1(C(=O)N(C)[C@@H]2CCSC2)CCCN1 128758091 SHZJQHOKHVQZOP-ZYHUDNBSSA-N 242.388 1.483 0 50 BDAA CC1(C)CN(S(=O)(=O)C2CC2)[C@@H]2CCC[C@H]21 334376653 FHSKGCIHIWUGLN-GHMZBOCLSA-N 243.372 1.989 0 50 BDAA COc1ccncc1NC(=O)[C@]1(C)C[C@@H]1F 335043886 USMLULWJOWHGGY-GXSJLCMTSA-N 224.235 1.777 0 50 BDAA C[C@@H]1C[C@H](NC(=O)CC(C)(F)F)CCO1 335756564 MHDPHUSLEQBWQA-HTQZYQBOSA-N 221.247 1.715 0 50 BDAA CN(C)c1cc(C2CCNCC2)ccn1 83285605 ORTUNLBFVLRZSZ-UHFFFAOYSA-N 205.305 1.615 0 50 BDAA CN(C)c1ccnc(Br)c1C=O 709892522 WZALPWRMJFDGOK-UHFFFAOYSA-N 229.077 1.723 0 50 BDAA Nc1cc(N2CC[C@H](c3cccnc3)C2)ncn1 1336680432 TVSQCEFTSIUQKP-NSHDSACASA-N 241.298 1.448 0 50 BDAA Cc1ccccc1CN1CC[C@H](CN)C1 54956872 UPZHRTDWMNFMBY-GFCCVEGCSA-N 204.317 1.776 0 50 BDAA in-vitro Cc1ccc2n[nH]cc2c1[C@@H]1NCCC[C@H]1CN 757213231 PFBKXYHDNJXBJG-IINYFYTJSA-N 244.342 1.871 0 50 BDAA NCC(=O)N1CCCC[C@H]1c1ccc(F)cc1 77504458 GIBAWXRNPJLDQG-LBPRGKRZSA-N 236.290 1.838 0 50 BDAA Cc1nc(-c2n[nH]c3ccccc23)n(CCO)n1 952860880 VDJKOUGDWFGYOX-UHFFFAOYSA-N 243.270 1.122 0 50 BDAA COc1ccc(CN2CCc3[nH]ncc3C2)cn1 271637873 ZLZVXHHIMSUQCE-UHFFFAOYSA-N 244.298 1.372 0 50 BDAA OC[C@H](O)CSCc1ccccc1Cl 86660878 UUYUYIZEEYNQCK-VIFPVBQESA-N 232.732 1.926 0 50 BDAA CC[C@@H]1OCCC[C@H]1C(=O)Nc1cnn(C)c1 277089935 VQECLJPVJBNWCS-MNOVXSKESA-N 237.303 1.564 0 50 BDAA Cc1cc(CN2CCC[C@]2(C)C(=O)O)nn1C 652481447 PDFPTZFGAYDTIR-GFCCVEGCSA-N 237.303 1.168 0 50 BDAA C=CC(=O)N1CCC(c2cnn(CC)c2)CC1 585140801 VIOKTHNGEHIBMR-UHFFFAOYSA-N 233.315 1.795 0 50 BDAA Cc1csc(-c2cnc(C)n(C)c2=O)n1 585118634 WMHCYWCJLAMGLV-UHFFFAOYSA-N 221.285 1.521 0 50 BDAA C=CC(=O)N(C)C[C@@](C)(O)C1CCCCC1 1875373226 WNSCXMLGQSWIPP-CYBMUJFWSA-N 225.332 1.962 0 50 BDAA CN(CCn1cnc2ccccc21)C(=O)C1CC1 1857667233 DMIPPJRLRLMJBV-UHFFFAOYSA-N 243.310 1.905 0 50 BDAA CC(=O)O[C@@H](C)CC[C@H](C)OC(C)=O 1719262 UNAGYNUYXVBAEI-YUMQZZPRSA-N 202.250 1.670 0 50 BDAA in-vitro Clc1ncc(I)cn1 2028368 WSZRCNZXKKTLQE-UHFFFAOYSA-N 240.431 1.735 0 50 BDAA in-vitro CCOC(=O)c1cccc(NC(N)=S)c1 2528132 MPPYHEHCRXKCJB-UHFFFAOYSA-N 224.285 1.519 0 50 BDAA in-vitro NC(=O)[C@H]1CCCN(CCc2ccccc2)C1 278277 XFPABKXIZOYZBL-ZDUSSCGKSA-N 232.327 1.426 0 50 BDAA O=C(O)[C@H]1CCCN1C(=O)c1ccccc1 1640068 RQYKQWFHJOBBAO-SNVBAGLBSA-N 219.240 1.376 0 50 BDAA in-vitro Cc1cc(C(=O)N2C[C@@H](F)C[C@H]2CO)co1 335249737 QEXUNNKDICWGPS-UWVGGRQHSA-N 227.235 1.133 0 50 BDAA CCO[C@@H](C(=O)N1CC[C@@H](N)C1)c1ccccc1 132240314 QSDKDDAXPFYOOC-CHWSQXEVSA-N 248.326 1.324 0 50 BDAA O[C@H](Cc1cccc(Cl)c1)Cn1cncn1 145431893 PZYJRCQIDAUQHX-LLVKDONJSA-N 237.690 1.535 0 50 BDAA O=C(c1ccccn1)n1nnc2ccccc21 5520066 STCGMSMATDHRCO-UHFFFAOYSA-N 224.223 1.515 0 50 BDAA CC(C)N1[C@@H](C)C[C@@H](O)N1C(=O)c1ccncc1 5018315 YGTCNWBXWNVMEJ-CMPLNLGQSA-N 249.314 1.260 0 50 BDAA CC(=O)NCCOc1cccc2c1NCCC2 12364292 CDHNNTHVPAUHDO-UHFFFAOYSA-N 234.299 1.560 0 50 BDAA CN1CCCN(c2ccccc2C(=O)O)CC1 12370648 VCDJYQOHMLNQEV-UHFFFAOYSA-N 234.299 1.527 0 50 BDAA Cc1cc(=O)[nH]c(-c2ccccc2O)n1 13130596 FGYLXWYKNBVUNF-UHFFFAOYSA-N 202.213 1.451 0 50 BDAA CC(C)n1c(S(=O)(=O)O)nc2ccccc21 169362726 ZSZNPVDVEUJQJS-UHFFFAOYSA-N 240.284 1.864 0 50 BDAA in-vitro CC(=O)N[C@H](C)C(=O)N[C@H]1C[C@H]1c1ccccc1 241795519 RZVBYDRFTUAYDM-ICCXJUOJSA-N 246.310 1.183 0 50 BDAA O=C1[C@H]2CCCCCN2C(=O)N1c1cccnn1 900200778 JCXSQUDDWVEAAF-SECBINFHSA-N 246.270 1.188 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@H](N)CCC12CC2 1857783371 ISPMXPYRMPANCU-VIFPVBQESA-N 226.320 1.877 0 50 BDAA Cc1ocnc1C(=O)N[C@H](C)Cc1cccnc1 889659389 HQUVZYQKULCCPW-SECBINFHSA-N 245.282 1.739 0 50 BDAA Cc1c(NC(=O)NC2CCCCC2)nnn1C 333382282 NRXRLAFTWLRULE-UHFFFAOYSA-N 237.307 1.578 0 50 BDAA CCOC(=O)c1ccc2c(c1F)NC(=O)C2=O 575624464 DJRXNYFEALSLCS-UHFFFAOYSA-N 237.186 1.137 0 50 BDAA CCC[C@H]1NC(=O)NC(C)=C1C(=O)OCC 162419 PEBUHSRIKMOEDR-MRVPVSSYSA-N 226.276 1.305 0 50 BDAA Cc1cccc(Nc2cc(=O)[nH]c(=O)[nH]2)c1 169531 STFBFOVWNBTISN-UHFFFAOYSA-N 217.228 1.115 0 50 BDAA COc1ccc2[nH]c3c(c2c1)C[C@@H](C)NC3=O 218350 GIIZQNARHBSDFZ-SSDOTTSWSA-N 230.267 1.851 0 50 BDAA biogenic O=C(O)[C@H]1CCCC[C@H]1C(=O)N1CCCCC1 340615 HNJPLFABNAMDGK-MNOVXSKESA-N 239.315 1.890 0 50 BDAA COc1ccc(-c2c(C)n[nH]c2N)cc1 432675 OGKYRTBDCGSONH-UHFFFAOYSA-N 203.245 1.976 0 50 BDAA CCn1nccc1C(=O)Nc1cc(C)on1 2765904 ODOYKLXHZJGIBT-UHFFFAOYSA-N 220.232 1.452 0 50 BDAA O=C1OC[C@@H]2CN(Cc3ccccc3)C[C@H]12 6061234 BZOLMBUOVVXGMF-RYUDHWBXSA-N 217.268 1.291 0 50 BDAA COc1ccc(NC(=O)c2ccccn2)cn1 6252555 HFSPFRQDSFNNPV-UHFFFAOYSA-N 229.239 1.738 0 50 BDAA O=C(NCC(F)F)C1CCSCC1 306861442 GJZWHKARLVDIFU-UHFFFAOYSA-N 209.261 1.511 0 50 BDAA CC(C)N1CCN(C2CCC2)C[C@H]1CCO 106943793 ZIVOOGUGHVGUFA-CYBMUJFWSA-N 226.364 1.316 0 50 BDAA C[C@H](Nc1cnccn1)C(=O)N1CCCC[C@H]1C 114709329 CXPXCJPWUNZFEY-MNOVXSKESA-N 248.330 1.678 0 50 BDAA COc1ccccc1-c1ccnc2nncn12 20730057 DYUJQZJWWNCZAW-UHFFFAOYSA-N 226.239 1.800 0 50 BDAA CC[S@@](=O)Cc1ccccc1OC(=O)NC 25725624 OMOLDRXZKFFGJI-INIZCTEOSA-N 241.312 1.673 0 50 BDAA endogenous,in-man COC(=O)c1ncoc1[C@@H]1CCCCN1 258107680 YNPRFZSKIMYTDP-ZETCQYMHSA-N 210.233 1.276 0 50 BDAA C[C@@H]1CCNC[C@@H]1NC(=O)OC(C)(C)C 39093800 SBAAVGHNGCRJNY-BDAKNGLRSA-N 214.309 1.509 0 50 BDAA CCCNC(=O)N1C(=O)Cc2ccccc21 71773970 GDZPPEWGDQTYMF-UHFFFAOYSA-N 218.256 1.695 0 50 BDAA Cc1nc2ccc(NC(=O)COC(C)C)cn2n1 288968426 UJHBZIQGBBJBMR-UHFFFAOYSA-N 248.286 1.401 0 50 BDAA Cc1ccoc1CN1CCC[C@](F)(CO)C1 289866652 RATIJZGNJPXPFD-GFCCVEGCSA-N 227.279 1.884 0 50 BDAA CN(C)CC[C@]1(C)C(=O)N(C)c2ccccc21 96027111 UPAYZSFFTZXHER-AWEZNQCLSA-N 232.327 1.872 0 50 BDAA CC(C)(C)OC(=O)N[C@H]1CCC12CNC2 95743105 LKJGBDFOUJLYHT-QMMMGPOBSA-N 212.293 1.263 0 50 BDAA COC1CC(NC(=O)OC(C)(C)C)(C(=O)O)C1 234653975 DUZSBLQOTMZVAN-UHFFFAOYSA-N 245.275 1.143 0 50 BDAA N[C@H]1[C@H]2CC[C@@H]1CN(C(=O)C[C@H]1CC1(F)F)C2 534645455 YAFJKBBFUJKIDK-DKIAZLNASA-N 244.285 1.227 0 50 BDAA Clc1nc(N2CCOCC2)c2cccn2n1 498050893 LHVNMBYGICKFCN-UHFFFAOYSA-N 238.678 1.219 0 50 BDAA Oc1nc(-c2cncnc2)nc2ccccc12 1565504888 ABUYSNKZVFEHIK-UHFFFAOYSA-N 224.223 1.792 0 50 BDAA CC[C@@H](C)OCC(=O)N1CCCCO1 170603975 GUWPTEZOGVBHPG-SECBINFHSA-N 201.266 1.356 0 50 BDAA Cc1nsc(N[C@H]2CCC[C@]2(C)CO)n1 195531032 OXBOFYWMHPKHNR-WCBMZHEXSA-N 227.333 1.810 0 50 BDAA CCCCN1C[C@@H](O)[C@H](Cc2cc(C)[nH]n2)C1 1529119531 XOROHJONLQSLLL-DGCLKSJQSA-N 237.347 1.353 0 50 BDAA O=C(C1CC1)N1CCc2[nH]nc(C3CC3)c2CC1 1857711485 CHMVNPOQELOQCW-UHFFFAOYSA-N 245.326 1.624 0 50 BDAA c1c[nH]c(-c2nccn2C[C@@H]2C[C@@H]3CC[C@H]2O3)n1 1875247522 NSARFSMOQPGGLP-GARJFASQSA-N 244.298 1.841 0 50 BDAA COc1cccc([C@@H]2C[C@H]2CNC(C)=O)c1 205189892 JXMIGZBMNNLGOQ-AAEUAGOBSA-N 219.284 1.935 0 50 BDAA Nc1ccc(-c2nnc3n2CCOC3)cc1 701517540 BKQRXCNEOSHBKP-UHFFFAOYSA-N 216.244 1.058 0 50 BDAA Cn1c(NCCCO)nc2ccccc21 2847156 YXGXLUSVOJZCAR-UHFFFAOYSA-N 205.261 1.368 0 50 BDAA in-vitro COC(=O)[C@H]1CC(=O)N(c2ccc(C)cc2C)C1 12404683 RWXBNEKRLGUVRW-NSHDSACASA-N 247.294 1.829 0 50 BDAA in-vitro COc1nscc1[C@H](C)NCc1cocn1 1875274006 VMNRUILBJLFCMW-ZETCQYMHSA-N 239.300 1.991 0 50 BDAA CSCCCCNC(=O)[C@H]1CCC[C@H](N)C1 158410760 OHSLLOJTRULSBC-QWRGUYRKSA-N 244.404 1.763 0 50 BDAA CC[C@@]12C[C@@H]1CN(C(=O)Cc1cc[nH]n1)C2 1772819642 XVIIFCCYURJFLM-SKDRFNHKSA-N 219.288 1.211 0 50 BDAA C[C@H](OC[C@H]1COc2ccccc2O1)C(=O)O 160493236 JYRPSTXKCHEJTB-IUCAKERBSA-N 238.239 1.316 0 50 BDAA OCC1CCN(CCOCc2ccccc2)CC1 390778330 OYRMREQKFSTOHG-UHFFFAOYSA-N 249.354 1.908 0 50 BDAA COc1c(F)c(F)cc(C(=O)O)c1F 403422 YVJHZWWMKFQKDC-UHFFFAOYSA-N 206.119 1.811 0 50 BDAA in-vitro Cc1ccc(OCC(N)=O)c(Br)c1 449306 CKBRNCLZMLTJDM-UHFFFAOYSA-N 244.088 1.622 0 50 BDAA in-vitro CC(C)[C@](C)(O)CNC(=O)[C@H]1O[C@H](C)C[C@@H]1C 407963735 DNWGJRFDEPNWHX-SRRSOLGSSA-N 243.347 1.323 0 50 BDAA C[C@H](C(=O)O)N(C)C[C@@H](O)c1cccc(F)c1 817772045 GPEGQIDDWLQBME-LDYMZIIASA-N 241.262 1.264 0 50 BDAA CCCCNC(=O)N1C[C@H](C)O[C@H](C)C1 18084697 ITABYKZWWMSBEL-AOOOYVTPSA-N 214.309 1.605 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@]2(N)CCC[C@@]2(F)C1 1857778244 RMFHHOBPVIZKLH-NEPJUHHUSA-N 244.310 1.827 0 50 BDAA Cc1nc(C)c(F)c(NCc2ccnc(N)c2)n1 1167617038 KCPVVQZWGDYXLC-UHFFFAOYSA-N 247.277 1.822 0 50 BDAA C=CC(=O)NC[C@@H]1CCOCC12CCCC2 1776005307 HADPAJKLJGPKHZ-NSHDSACASA-N 223.316 1.886 0 50 BDAA C[C@@H]1CCN(c2ncnc3[nH]ccc23)C[C@H]1CN 643052368 YGSVBOOIEOIESN-NXEZZACHSA-N 245.330 1.379 0 50 BDAA O=C(O)[C@@H]1CS[C@H](c2cccc(O)c2)N1 53468 FJKZSYINEIIGCM-DTWKUNHWSA-N 225.269 1.180 0 50 BDAA OC[C@@H]1CCCN(Cc2ccsc2)C1 247541 RWUHIEKWDSZKEQ-SNVBAGLBSA-N 211.330 1.952 0 50 BDAA COc1ccc(/C=C/C(N)=O)cc1OC 512526 QUKZILHYXHKAKT-GQCTYLIASA-N 207.229 1.202 0 50 BDAA biogenic,in-vitro Cc1ccc(C(=O)NCCO)c(Cl)c1 2882614 WLIGYXXBOCTKKJ-UHFFFAOYSA-N 213.664 1.371 0 50 BDAA Cc1cc(N)n(-c2ccc(Cl)nn2)n1 3206408 XKVWBZNDARWWSH-UHFFFAOYSA-N 209.640 1.206 0 50 BDAA CCOC(=O)N1CCC(C2CCNCC2)CC1 4312774 QUSZESQSWSUKQT-UHFFFAOYSA-N 240.347 1.855 0 50 BDAA CCOC(=O)c1c(C)cnnc1Cl 260755977 MLPGZGJZRAJNBU-UHFFFAOYSA-N 200.625 1.615 0 50 BDAA CCOCCC(=O)Nc1ccc2c(c1)OCO2 4828309 DHJYYEQBTVQQGF-UHFFFAOYSA-N 237.255 1.780 0 50 BDAA O=C1C(=O)N(CN2CCCCC2)c2ccccc21 53151231 SUNRAOPHWRLAPV-UHFFFAOYSA-N 244.294 1.659 0 50 BDAA C[C@@H]1CN(C(=O)[C@@H]2CC[C@@H](N)C2)CC(C)(C)O1 227815043 COINJEAYFFAZPR-GMTAPVOTSA-N 240.347 1.140 0 50 BDAA COC(=O)[C@@H](C)N(C)Cc1ccccc1 59798395 ICLIPUDSQHQCDK-SNVBAGLBSA-N 207.273 1.680 0 50 BDAA CCOCCCNC(=O)c1ccccc1N 20206764 APTOGYUOKHAHRY-UHFFFAOYSA-N 222.288 1.425 0 50 BDAA COc1cccc(CCCN2CCOCC2)c1 158210780 OZRODAHZKOZKMF-UHFFFAOYSA-N 235.327 1.960 0 50 BDAA O=C(Nc1cnc2n1CCCC2)c1csnn1 67697347 SDSFHMLTZNAAOR-UHFFFAOYSA-N 249.299 1.323 0 50 BDAA COC(=O)c1cnc2ccc(Cl)cn12 4024808 UFRZEIOOOFHTPS-UHFFFAOYSA-N 210.620 1.774 0 50 BDAA C[C@@H](NCc1ccc([C@@H](C)N(C)C)cc1)C(N)=O 32582034 ZAFXEKGQBAXSGJ-GHMZBOCLSA-N 249.358 1.273 0 50 BDAA NC[C@]12C[C@H]1CN(Cc1ccccc1)C2 34724679 JUOOTPCVPUXCDN-STQMWFEESA-N 202.301 1.467 0 50 BDAA CC(C)(C)OC(=O)N[C@@H]1CC[C@H]1CC(=O)O 259478637 XEJQQXKDTNNNMU-JGVFFNPUSA-N 229.276 1.764 0 50 BDAA COC(=O)c1cnc(CC2CCNCC2)s1 260845589 GXBLDGUEAXNNOB-UHFFFAOYSA-N 240.328 1.472 0 50 BDAA CCOc1ccc(C(=O)O)c(N)c1OCC 39206837 RIYLVSKCHUEVJE-UHFFFAOYSA-N 225.244 1.764 0 50 BDAA in-vitro CCOC1CN(C(=O)[C@@H]2CCC[C@H](F)C2)C1 335160456 XTBJROYVOBTGIJ-ZJUUUORDSA-N 229.295 1.762 0 50 BDAA COC(=O)c1c(N)c2cc(C)ccc2n1C 32920076 ORAPOAPJVZTLRH-UHFFFAOYSA-N 218.256 1.856 0 50 BDAA CCN1CCN(C(=O)OC(C)(C)C)C[C@H]1C 82666559 AQDAFCXAXXIOCW-SNVBAGLBSA-N 228.336 1.948 0 50 BDAA Cc1ccsc1CN(C)c1nnc(CN)o1 383695398 GCNAHQHHUMHDJX-UHFFFAOYSA-N 238.316 1.535 0 50 BDAA Cc1cc(O)n2nc(C3CCC3)nc2n1 238857183 YGPILGDKTFFJMR-UHFFFAOYSA-N 204.233 1.406 0 50 BDAA CCOC(=O)c1cnn(-c2cc(N)ccn2)c1 97463409 TVNQXHKRQLVTQH-UHFFFAOYSA-N 232.243 1.026 0 50 BDAA Cc1c[nH]c(CN(C)Cc2nnc(C(C)C)o2)n1 244659446 HCSJCBBBVDQEBB-UHFFFAOYSA-N 249.318 1.857 0 50 BDAA Cc1cc(C(=O)NCc2ccc(C)o2)nc(C)n1 634311824 QKOOZUBGAOFSAT-UHFFFAOYSA-N 245.282 1.925 0 50 BDAA C[C@@H]1[C@@H](NC(=O)[C@H]2CCC(=O)N2)CCC[C@H]1C 239667951 BSGCOOLWOKFLMO-VPOLOUISSA-N 238.331 1.206 0 50 BDAA O=c1ncc(-c2ccc(F)c(F)c2)c[nH]1 65344594 GRCDXSLTKCZXJL-UHFFFAOYSA-N 208.167 1.715 0 50 BDAA in-vitro COC(=O)c1cc(OC)c(Br)cn1 95080574 PPTFIKIWCZHYRA-UHFFFAOYSA-N 246.060 1.639 0 50 BDAA in-vitro CCNc1nccnc1N1CCCO[C@@H](C)C1 408518730 XELHHLXJGNTMCT-JTQLQIEISA-N 236.319 1.524 0 50 BDAA Cc1ccccc1[C@@H]1C[C@H]1NCc1cnnn1C 651910987 VXVJPOCTJATMGP-UONOGXRCSA-N 242.326 1.769 0 50 BDAA Cc1cc(CN2CCC[C@@]2(C)C(=O)O)nn1C 652481448 PDFPTZFGAYDTIR-LBPRGKRZSA-N 237.303 1.168 0 50 BDAA C[C@H](CC1CCCC1)C(=O)N[C@H]1CCOC1=O 585089503 SBRUUUMYRINETM-KOLCDFICSA-N 239.315 1.635 0 50 BDAA COC(=O)c1cc2c(O)cc(O)cc2[nH]1 206988146 FUZQPQZITACCQW-UHFFFAOYSA-N 207.185 1.366 0 50 BDAA CN(C)S(=O)(=O)c1ccc(F)cc1 305135 WURMPFYVFDHATI-UHFFFAOYSA-N 203.238 1.076 0 50 BDAA in-vitro CCc1nc([C@H](C)NC[C@@H](O)CF)cs1 1875275250 JXVDZMMCLREDFP-YUMQZZPRSA-N 232.324 1.687 0 50 BDAA Cc1nn(C)c(C)c1-c1cc(C(=O)O)n(C)n1 19702778 FKDWPYRTWAUSSM-UHFFFAOYSA-N 234.259 1.136 0 50 BDAA in-vitro COc1cccc(CN(C)CCN(C)C)c1 19606816 OSQMSYRBDVBSES-UHFFFAOYSA-N 222.332 1.689 0 50 BDAA c1cc(COc2ccc(-n3cnnn3)cc2)no1 15107278 RBMAQJULJPVEOZ-UHFFFAOYSA-N 243.226 1.229 0 50 BDAA Cc1ccc(NC(=O)[C@H]2CCC(=O)N(C)C2)cn1 19732508 WTFITPMQNNAIOG-JTQLQIEISA-N 247.298 1.197 0 50 BDAA Nc1nnc(SCc2cccnc2)s1 116910 WFNBJOAXBSZSLK-UHFFFAOYSA-N 224.314 1.808 0 50 BDAA in-vitro N[C@H](Cc1nc2ccccc2s1)C(=O)O 6118718 DNDVHMGBCGSRIY-ZCFIWIBFSA-N 222.269 1.251 0 50 BDAA COC(=O)c1ccc(CNCc2ccco2)o1 19957881 DJYKYIYLRFKSIV-UHFFFAOYSA-N 235.239 1.949 0 50 BDAA in-vitro C[C@@H]1CN(Cc2ccccc2)C[C@H]1CN 253603495 GLFBPDDMMVIVQJ-DGCLKSJQSA-N 204.317 1.713 0 50 BDAA in-vitro CCO[C@@H]1[C@@H](C)[C@H]1C(=O)Nc1ccc(C)nc1 907070185 UDRAHIKZKWRFDG-MVWJERBFSA-N 234.299 2.000 0 50 BDAA Cc1ccc(O[C@@H](C)C(=O)N2CC[C@@H](N)C2)cc1 237600520 WNUWHFJEWVWNCB-NWDGAFQWSA-N 248.326 1.322 0 50 BDAA CC(C)C[C@@H]1CCN(C(=O)CCCN)C1 236643035 ROUWQVKJTDXUMH-NSHDSACASA-N 212.337 1.620 0 50 BDAA COCCO[C@H](C)c1nnc2n1CCCC2 887283002 MDIGIQLEDIAKTL-SECBINFHSA-N 225.292 1.338 0 50 BDAA COc1cnccc1CNc1nc(C)ns1 309847765 HMBLDGOLVZKZGX-UHFFFAOYSA-N 236.300 1.862 0 50 BDAA C[C@@H]1CN(CC2CC(F)(F)C2)CC[C@H]1O 334580000 RJFIJESNBABMRA-PSASIEDQSA-N 219.275 1.734 0 50 BDAA CN1CCC[C@H]1c1cc(C(=O)NC2CC2)n[nH]1 895476876 MSVZLMSYQLGBJI-NSHDSACASA-N 234.303 1.069 0 50 BDAA CCOC(=O)c1ccc(N2C(=O)C=CC2=O)cc1 97117 DISBFDYIBYWYJZ-UHFFFAOYSA-N 245.234 1.293 0 50 BDAA CCCC(=O)n1nc(-c2ccco2)nc1N 215380 RQPNLQXHGVVKRW-UHFFFAOYSA-N 220.232 1.561 0 50 BDAA O=C(N[C@H]1CSCC1=O)c1ccccc1 227133 NIXOCXSONMLYOE-VIFPVBQESA-N 221.281 1.101 0 50 BDAA CCn1nnnc1NCc1cccc(Cl)c1 360552 UBXVBOIMLUGQDD-UHFFFAOYSA-N 237.694 1.959 0 50 BDAA CCc1ccccc1N1C(=O)CC(=O)NC1=S 459859 XBTAPHRGKMYYOF-UHFFFAOYSA-N 248.307 1.387 0 50 BDAA CCOC(=O)c1[nH]ncc1Br 972888 YTIXVTQCUMGIBZ-UHFFFAOYSA-N 219.038 1.349 0 50 BDAA in-vitro COCCNC(=O)COc1cccc(Cl)c1 1777567 RUIBKJRDLTYIKE-UHFFFAOYSA-N 243.690 1.481 0 50 BDAA CCCCN1C(=O)CC(C(=O)OC)=C1C 2848344 CCJTZNOVQVICHT-UHFFFAOYSA-N 211.261 1.466 0 50 BDAA C/C=C/C=C(\NC(=O)c1ccccc1)C(=O)O 2904825 KMIUMCGHLQWRGE-PGHCUCPLSA-N 231.251 1.961 0 50 BDAA Cc1cccc(O[C@H](C)C(=O)N2CCOCC2)c1 4832707 HXDRCKJUIODVQU-GFCCVEGCSA-N 249.310 1.621 0 50 BDAA O=C([C@@H]1CCCO1)N1CCCCCCC1 6741121 JFSDOLCMMLCMRZ-NSHDSACASA-N 211.305 1.958 0 50 BDAA COC(=O)c1cccc(C(=O)NC(C)C)c1 10291358 JTICTGXSCZKCRU-UHFFFAOYSA-N 221.256 1.611 0 50 BDAA FCCNCc1ccc(-n2ccnc2)cc1 280816234 USNOPFBGACGMDB-UHFFFAOYSA-N 219.263 1.931 0 50 BDAA O=C(NC1(C(=O)O)CCCC1)[C@@H]1CCCCO1 50959247 FXQIKRCHIZZWHT-VIFPVBQESA-N 241.287 1.069 0 50 BDAA COc1ccc(-c2cnccc2N)cn1 65425550 BXNLHERALZISEW-UHFFFAOYSA-N 201.229 1.734 0 50 BDAA CC[C@@H](C)[C@@H](OC)C(=O)Nc1nncn1CC 330643655 RWDLLXSGYXTPPT-RKDXNWHRSA-N 240.307 1.298 0 50 BDAA CC(F)(F)CC(=O)N[C@H]1COCC1(C)C 334741498 LTYGAKNKTHSDDY-ZETCQYMHSA-N 221.247 1.573 0 50 BDAA Cc1ocnc1C(=O)N[C@H]1CC[C@H](F)C1 334988105 HWHIZDASFBTPRR-YUMQZZPRSA-N 212.224 1.603 0 50 BDAA NC(=O)c1cc(Br)ncc1Cl 188739042 VKPFZYKHPVDKDH-UHFFFAOYSA-N 235.468 1.596 0 50 BDAA CC1=C[C@@H](C)CN(S(=O)(=O)CC2CC2)C1 336547907 XPGNRZLBCQNJNT-SECBINFHSA-N 229.345 1.624 0 50 BDAA O=C1NC(=O)c2c(Br)cccc21 40844985 ANENLORAJJKWAA-UHFFFAOYSA-N 226.029 1.333 0 50 BDAA NC(=O)c1ccc(O)cc1C(F)(F)F 40572026 YNGWPMPAPRAOOE-UHFFFAOYSA-N 205.135 1.510 0 50 BDAA Cc1ccoc1CN(C)C[C@H](O)COC(C)C 292084473 DTZVNDFVRUENAF-LBPRGKRZSA-N 241.331 1.806 0 50 BDAA O=C(O)[C@@H]1CCN(C2CSCCSC2)C1 238619754 NKWQBKFEXROZCU-MRVPVSSYSA-N 247.385 1.242 0 50 BDAA ON1[C@H]2CCCC[C@H]2N(O)[C@@H]1c1ccco1 239309236 HIPNFZIQMQNKHY-JZYVYDRUSA-N 224.260 1.985 0 50 BDAA c1cncc(Cn2ccnc2C2CCNCC2)c1 96032236 IUQPTUSMJRXNMZ-UHFFFAOYSA-N 242.326 1.793 0 50 BDAA C[C@H]1CCN(C(=O)c2n[nH]c3c2CCC3)C1 299704028 FWJOFNQEAJODPB-QMMMGPOBSA-N 219.288 1.380 0 50 BDAA CCOC(=O)[C@@]1(N)CCc2c(OC)cccc21 260949598 PADHDJAQVHUTPJ-CYBMUJFWSA-N 235.283 1.359 0 50 BDAA Cc1ncc(CN2CC(OCC(F)F)C2)[nH]1 2325751571 RGIASARTEUKBMM-UHFFFAOYSA-N 231.246 1.184 0 50 BDAA CCCOC[C@@H]1CCN(C(=O)c2cnccn2)C1 584896237 NHHLTLIGJQPDMO-LLVKDONJSA-N 249.314 1.365 0 50 BDAA 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C[C@H](N)COc1cc(C(=O)O)ccc1Cl 1857780790 PLMGSACCSBSVBU-LURJTMIESA-N 229.663 1.764 0 50 BDAA C=CC(=O)N[C@@H]1c2cccc(F)c2O[C@@H]1C 1875366347 CJMBTVOIOAAZKE-HQJQHLMTSA-N 221.231 1.950 0 50 BDAA C=CC(=O)NCc1ccn(-c2ccc(F)cc2)n1 888093344 FWIZFYASUSUMEB-UHFFFAOYSA-N 245.257 1.814 0 50 BDAA C/C=C/C(=O)N1CCc2cccnc2C1 1775998071 ZJWLYEUOURHPOV-DUXPYHPUSA-N 202.257 1.542 0 50 BDAA C[C@H]1CNCC[C@@H]1NC(=O)CCc1ccncc1 262818281 PIDYMKMKPSGKNG-AAEUAGOBSA-N 247.342 1.128 0 50 BDAA COC(=O)c1ccc(OC)c(F)c1OC 259867990 AFMSDRKBAQNUOX-UHFFFAOYSA-N 214.192 1.630 0 50 BDAA COC(=O)[C@@H]1CN(c2ccccc2)N=C1C(C)=O 51707 MXTRLRLVEPGNQC-LLVKDONJSA-N 246.266 1.241 0 50 BDAA CC1(c2cc(C(=O)N3CCC3)[nH]n2)CC1 2325798973 MATRMTLHETUMQD-UHFFFAOYSA-N 205.261 1.307 0 50 BDAA Cc1ccc(C(=O)N2CCCC[C@H]2C(=O)O)o1 216853 RNCDNDUTGFYJQM-VIFPVBQESA-N 237.255 1.667 0 50 BDAA COc1ccccc1[C@@H](O)c1nccn1C 266695 XRBKCADAGBPTOE-LLVKDONJSA-N 218.256 1.510 0 50 BDAA O=C1[C@H]2CCCN2C(=S)N1Cc1ccccc1 270568 DDNJNTTVWZXKIT-LLVKDONJSA-N 246.335 1.778 0 50 BDAA CNC(=O)c1ccc[n+](Cc2ccccc2)c1 393171 OEUDPHILUAYRAA-UHFFFAOYSA-O 227.287 1.382 0 50 BDAA CCOC(=O)C(=O)Nc1c(F)cccc1F 2156713 GWHFTPUKLJFLLU-UHFFFAOYSA-N 229.182 1.466 0 50 BDAA O=C(N[C@@H]1CCNC1)OCc1ccccc1 2527478 DSOICHFMGRBFCM-LLVKDONJSA-N 220.272 1.275 0 50 BDAA in-vitro NC1CCN(CCc2ccccc2)CC1 2524911 BCEKLYJIVXGPLQ-UHFFFAOYSA-N 204.317 1.652 0 50 BDAA Nc1ccc(C(=O)O)cc1C(F)(F)F 2513559 NPPPORJZPNJXNQ-UHFFFAOYSA-N 205.135 1.986 0 50 BDAA in-vitro CC(=O)Cn1nc(C)c(Br)c1C 2518452 DJBKJULCIPAZCS-UHFFFAOYSA-N 231.093 1.851 0 50 BDAA CCNc1nc(Cl)nc(NC(C)C)n1 3078958 MXWJVTOOROXGIU-UHFFFAOYSA-N 215.688 1.777 0 50 BDAA biogenic,in-man Cc1cccc(C[C@@]2(C(=O)O)CCCN2)c1 4241034 VVINXXDRWMSRRT-CYBMUJFWSA-N 219.284 1.744 0 50 BDAA CNC1=NC(=O)[C@@H](c2ccccc2)S1 6378899 MATCTTRKYAFCOX-MRVPVSSYSA-N 206.270 1.577 0 50 BDAA Cc1cc(C)nc(NC(=O)c2ccnn2C)c1 6714787 XOLVCLXQBSTIRH-UHFFFAOYSA-N 230.271 1.684 0 50 BDAA O=C([C@H]1CCCO1)N1CCCCCCC1 6741122 JFSDOLCMMLCMRZ-LLVKDONJSA-N 211.305 1.958 0 50 BDAA O[C@H]1CN(Cc2ccccc2)CC(F)(F)C1 307045424 VMTUTXMMOTXNDI-LLVKDONJSA-N 227.254 1.889 0 50 BDAA CS[C@]1(CO)[C@H]2C=C[C@H]1CC21OCCO1 104297212 WZFQMVXBKKXATE-AEJSXWLSSA-N 228.313 1.030 0 50 BDAA O=C(O)c1cccc(-c2cnc(O)nc2)c1 65344624 OQBIJKSTMQOQND-UHFFFAOYSA-N 216.196 1.547 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@H]2CC[C@H]1[C@@H]2C(=O)O 66351347 ICEBNUREWSCJKO-XHNCKOQMSA-N 241.287 1.717 0 50 BDAA COc1ccc2c(N)nc(Cl)nc2c1 26899437 MALGGQRSJPPTOB-UHFFFAOYSA-N 209.636 1.874 0 50 BDAA Cc1c[nH]c(CN(C)C[C@@H](C)n2ccnc2C)n1 20542143 KBTUGJKFEXYWBN-LLVKDONJSA-N 247.346 1.916 0 50 BDAA CCn1cnnc1NC(=O)C1(CC)CCC1 331784129 OLGKPCKKQFYQBM-UHFFFAOYSA-N 222.292 1.817 0 50 BDAA NC[C@@H]1Cc2cc(F)cc(-c3cnccn3)c2O1 67879630 MOKJNFNJZICTFP-JTQLQIEISA-N 245.257 1.545 0 50 BDAA NC(=O)c1ccccc1N1CCCCC1 152722 VTXYPPVXMJMLCY-UHFFFAOYSA-N 204.273 1.776 0 50 BDAA in-vitro CNC[C@@H](C)CNC(=O)c1cccc(F)c1F 148865112 FWEKBHOJUISVDV-MRVPVSSYSA-N 242.269 1.550 0 50 BDAA CCC(=O)Nc1cc(-c2cnn(C)c2)nn1C 365733957 JVNUSFLCQRMXLB-UHFFFAOYSA-N 233.275 1.169 0 50 BDAA Cc1nccc(N2CCC[C@H](NC(C)C)C2)n1 608081502 LWHVCEWXMDDDEO-LBPRGKRZSA-N 234.347 1.752 0 50 BDAA Cc1cc(C(=O)N[C@@H](C)C(=O)O)c2[nH]ncc2c1 262397558 ACLALESFBLCOAW-ZETCQYMHSA-N 247.254 1.074 0 50 BDAA Cc1nc(C)c(C(=O)N2C[C@@H](C)N[C@H](C)C2)o1 132723987 VTBBSXADTAJVPJ-HTQZYQBOSA-N 237.303 1.114 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@@]12CCNC2 75824171 OJDKDBHLSUSOBW-LLVKDONJSA-N 212.293 1.359 0 50 BDAA CNC(=O)c1ccc(F)cc1OC(F)F 336451478 OOUUFEZOQRYZRN-UHFFFAOYSA-N 219.162 1.787 0 50 BDAA CN(C)CCN(C)C(=O)Nc1ccc(F)nc1 96137147 JXKPJODEGJXZPL-UHFFFAOYSA-N 240.282 1.246 0 50 BDAA COC(=O)[C@H]1CCN(C(=O)OC(C)(C)C)[C@@H]1C 238852422 FXGNPVCOVMTUBO-BDAKNGLRSA-N 243.303 1.805 0 50 BDAA O=Cc1cn(C[C@H]2CO2)c2ccccc12 145609155 CWPXSZCBFXTZHJ-JTQLQIEISA-N 201.225 1.853 0 50 BDAA O=C1NCCc2c[nH]c3cc(F)cc1c23 95643144 XXKDRTXIEZBWPZ-UHFFFAOYSA-N 204.204 1.593 0 50 BDAA Cc1n[nH]c(C)c1-c1nc2c([nH]1)CCNC2 97213293 NUZNDWRCFCBZPB-UHFFFAOYSA-N 217.276 1.062 0 50 BDAA Cc1[nH]ccc1C(=O)NC[C@@H]1CCN(C(C)C)C1 530936995 FFDHXQFEXQGIQH-LBPRGKRZSA-N 249.358 1.783 0 50 BDAA COc1ccc2c(c1)OC[C@@H](C(C)=O)C2 675064236 XYWWRIPIFSGEMO-JTQLQIEISA-N 206.241 1.835 0 50 BDAA O=C(NCCCC[C@H]1CCCO1)c1cn[nH]c1 584901077 KTBZRMDAFDLDTM-NSHDSACASA-N 237.303 1.489 0 50 BDAA C[C@]1(CO)CCC[C@H]1NC[C@@H]1CCC=CO1 241383151 MSWKGRVZRHEZEM-YNEHKIRRSA-N 225.332 1.820 0 50 BDAA CCN1CCCC[C@H]1CN=c1cc[nH]cc1F 678787449 OVCIEUREJNEFRP-NSHDSACASA-N 237.322 1.929 0 50 BDAA O[C@H]1CCCN(c2ncc(Cl)cc2F)C1 86711385 OTIMKCZGFSTKEP-QMMMGPOBSA-N 230.670 1.835 0 50 BDAA C[C@H]1CN(C(=O)C[C@H](C)c2ccncc2)CCN1 408519305 QOEVNNZJMZTDGN-RYUDHWBXSA-N 247.342 1.396 0 50 BDAA Nc1ccc(Br)cc1C=O 36532845 VBYZWJMZASVGNB-UHFFFAOYSA-N 200.035 1.844 0 50 BDAA in-vitro CCN(CC)CC(=O)N1CCS[C@H](C)CC1 191935909 LWNQAYFSSCVQPR-LLVKDONJSA-N 244.404 1.682 0 50 BDAA C=C=CCNS(=O)(=O)C[C@H]1CCO[C@H](C)C1 1616037096 BUMMWQRSKAMZKR-MNOVXSKESA-N 245.344 1.062 0 50 BDAA CCNC(=O)[C@@H]1CCN(c2ncccc2F)C1 1506397150 OJJPDWXWHXMLDX-SECBINFHSA-N 237.278 1.183 0 50 BDAA C[C@H](CNC(=O)c1cccs1)CN(C)C 2961502 IUDYBWHGRVWQFJ-SECBINFHSA-N 226.345 1.676 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@@H]2CCC(=O)[C@H]21 202666857 XBYLWHVCSNQMDJ-WPRPVWTQSA-N 225.288 1.975 0 50 BDAA in-vitro COC(=O)c1noc(-c2ccccc2)n1 104513 GBLKMWNAOLRGES-UHFFFAOYSA-N 204.185 1.523 0 50 BDAA in-vitro COC(=O)c1c(N)ccc2c1OC[C@H]1C[C@@H]21 142761366 HQVWUGJCQQJEQP-HTRCEHHLSA-N 219.240 1.551 0 50 BDAA in-vitro c1ccc(OCCCN2CCNCC2)cc1 19801383 JCMMXVUEJTZCIS-UHFFFAOYSA-N 220.316 1.361 0 50 BDAA in-vitro NC[C@@H]1CN(Cc2ccccc2)CCCO1 26472770 XUZFLQOWHVNBQZ-CYBMUJFWSA-N 220.316 1.236 0 50 BDAA in-vitro Cc1ccnc(N2CCC(c3ncc[nH]3)CC2)n1 265527470 MYADTFHULJMCHC-UHFFFAOYSA-N 243.314 1.892 0 50 BDAA CCN1CCN(Cc2ccc3c(c2)OCO3)CC1 19537210 YKTWQDRASMEKFQ-UHFFFAOYSA-N 248.326 1.553 0 50 BDAA O=C(NC1CC1)c1csc2c1CCNC2 12428272 SUCMJLORUBTBAO-UHFFFAOYSA-N 222.313 1.286 0 50 BDAA Cc1cccc(CN[C@H]2CCc3n[nH]cc3C2)n1 1857738562 NSJQLPYWWPEQKH-LBPRGKRZSA-N 242.326 1.760 0 50 BDAA CC[C@@H]1C[C@H]1NC(=O)N(C)C1CCC(N)CC1 841895640 AKYSCQQPRXZDGX-HBIQZDMRSA-N 239.363 1.696 0 50 BDAA CC1(C)[C@H]2CC(C(=O)O)(n3ccnc3)C[C@@H]21 1875273887 BOXQJZYJNCWUOU-IUCAKERBSA-N 220.272 1.729 0 50 BDAA C=CC(=O)NCCN(C)c1cccc(C)c1 1875368944 JLZQNROVRNBIEL-UHFFFAOYSA-N 218.300 1.733 0 50 BDAA O=C(c1ccoc1)N1CC(C(F)(F)F)C1 334930872 XHSXIGDGXHRLLZ-UHFFFAOYSA-N 219.162 1.914 0 50 BDAA c1cn2c(n1)CC[C@@H](CN[C@@H]1CCSC1)C2 309593514 HQODKOXYKBHZHH-WDEREUQCSA-N 237.372 1.541 0 50 BDAA CC1(C(=O)N2CCC[C@H](c3nc[nH]n3)C2)CC1 408284901 DGCQULQNMWUWSF-VIFPVBQESA-N 234.303 1.311 0 50 BDAA CN1CCN(C[C@@H]2CCC(F)(F)C2)CC1 335555889 UDYPVWJXGPMYGZ-SNVBAGLBSA-N 218.291 1.669 0 50 BDAA Cc1cc(CN(C)C(=O)c2cn[nH]c2)ccn1 584888246 NFAPACOBMXIEHA-UHFFFAOYSA-N 230.271 1.385 0 50 BDAA COC(=O)c1ccc2[nH]c(C(=O)O)cc2n1 141000455 QLWYFQOVGWVNCK-UHFFFAOYSA-N 220.184 1.048 0 50 BDAA Cc1nn([C@@H](CC(=O)O)C(=O)O)c(C)c1Cl 281087 SOUXFVCTLIFDJV-LURJTMIESA-N 246.650 1.254 0 50 BDAA Nc1cc(C(=O)O)c(O)c(Cl)c1O 409813 MENMTLJLHDNGKY-UHFFFAOYSA-N 203.581 1.032 0 50 BDAA Cc1cc(C)cc(C(=O)Nc2nnn(C)n2)c1 530970 VTVZNRJYOROFCA-UHFFFAOYSA-N 231.259 1.079 0 50 BDAA CCSc1ncc(Cl)c(C(=O)O)n1 2346104 QVLLQQCIXDDUBY-UHFFFAOYSA-N 218.665 1.940 0 50 BDAA CCNS(=O)(=O)c1cc(CC)ccc1OC 2874521 NAKHATZHAJDVBN-UHFFFAOYSA-N 243.328 1.556 0 50 BDAA CC(=O)Nc1sc2c(c1C(N)=O)CCC2 4569318 WLIOVNAQJQWQTI-UHFFFAOYSA-N 224.285 1.294 0 50 BDAA COc1ncccc1NC(=O)NN1CCCC1 225837205 BKOKEKJBEDBDHI-UHFFFAOYSA-N 236.275 1.223 0 50 BDAA CCCc1cc(=O)n2nc(-c3ccco3)nc2[nH]1 101204677 ZXSJKOBWSDYVGX-UHFFFAOYSA-N 244.254 1.630 0 50 BDAA CCN(CC)CCn1ccnc1-c1[nH]cnc1C 67948077 OHULMKFZOQDVCW-UHFFFAOYSA-N 247.346 1.923 0 50 BDAA COc1ccccc1NC(=O)CCn1cnnc1 65536243 KMIGIOSUGIWRIH-UHFFFAOYSA-N 246.270 1.316 0 50 BDAA CCCNC(=O)c1cc2c([nH]c1=O)CCCC2 68228626 OQHZTEKRZOOBJD-UHFFFAOYSA-N 234.299 1.394 0 50 BDAA COc1cc(CC(=O)O)c(C(F)(F)F)cn1 309169189 KOFSIZNJLPYOHA-UHFFFAOYSA-N 235.161 1.736 0 50 BDAA CC(C)(C)OC(=O)N1CCCC[C@@H](N)C1 26896551 WXWILWLHHQGUCX-SECBINFHSA-N 214.309 1.735 0 50 BDAA c1nn[nH]c1SC[C@@H]1C[C@H]2CC[C@H]1O2 428189045 INOQXMAHTDXXQY-XLPZGREQSA-N 211.290 1.464 0 50 BDAA CC(C)C1(CNC(=O)[C@@H]2CCNC(=O)C2)CC1 155760694 UZWUAGYNRGYZQM-SNVBAGLBSA-N 238.331 1.065 0 50 BDAA CCn1cnc(C)c1I 223253225 XKQQZSDHKRXPDJ-UHFFFAOYSA-N 236.056 1.816 0 50 BDAA NC(=O)Cc1c[nH]c2ccc(Cl)cc12 82594735 AEASRZZLNXUGPD-UHFFFAOYSA-N 208.648 1.849 0 50 BDAA CNC(=O)[C@H](Nc1ncccn1)c1ccccc1 92037292 FOVWIANTQIBFDF-LLVKDONJSA-N 242.282 1.376 0 50 BDAA OCCO[C@@H]1CC[C@H](O)[C@@H]2CCCC[C@H]12 247735547 KJPLKCWVWHHLOA-NOOOWODRSA-N 214.305 1.325 0 50 BDAA CC(C)CC1(CNC(=O)[C@@H](N)[C@@H](C)O)CCC1 670457660 WOXPSSJGOIMIKG-MNOVXSKESA-N 242.363 1.027 0 50 BDAA CN(C[C@@H]1CCNC1)C(=O)OC(C)(C)C 57218683 ICTZUPNLSITARI-SECBINFHSA-N 214.309 1.463 0 50 BDAA in-vitro Cc1ncccc1NC(=O)CNC[C@H]1CCCO1 237619921 WNACTHNMRGUSCE-LLVKDONJSA-N 249.314 1.097 0 50 BDAA CC1(C)[C@H]2CN(CCC3OCCO3)C[C@H]21 185347434 ZLCXKSWNPDAUAT-AOOOYVTPSA-N 211.305 1.337 0 50 BDAA CN(C)C(=O)OCCn1cnc2ccccc21 170600327 CTLZYGZKJQTRFI-UHFFFAOYSA-N 233.271 1.735 0 50 BDAA C[C@@H]1CCC[C@@H]2CCCN(CCOCCO)[C@@H]12 222071508 DIQSSKRPKSIJJD-MCIONIFRSA-N 241.375 1.896 0 50 BDAA C=CC(=O)NC[C@H]1CCC2(CCC2)CO1 716336785 XMKKOKQPZVRJKN-SNVBAGLBSA-N 209.289 1.638 0 50 BDAA CCCSCCNC1CCNCC1 67975299 ACFZFTFMJSZLMV-UHFFFAOYSA-N 202.367 1.471 0 50 BDAA O=C(N[C@H]1CCc2ccccc2C1)[C@H](O)C1CC1 665396372 FKDKCTOUVPDCET-UONOGXRCSA-N 245.322 1.431 0 50 BDAA O=C(/C=C/c1ccccc1)N1CCOCC1 61845 AXICCPYRMWRPMS-VOTSOKGWSA-N 217.268 1.559 0 50 BDAA C[C@@H](c1ncnn1C)n1ccnc1-c1ccco1 1875240839 HMHVXMJEKMYGMK-VIFPVBQESA-N 243.270 1.881 0 50 BDAA COC(=O)c1ccc(N2CC[C@H](C)C[C@@H]2C)nn1 110669661 JEJXXDWCYZHZLF-UWVGGRQHSA-N 249.314 1.888 0 50 BDAA O=Cc1nc(Br)ccc1F 8700534 BFBRCFKSFRYJGE-UHFFFAOYSA-N 203.998 1.796 0 50 BDAA in-vitro Cc1nnccc1NC(=O)NCC(F)F 334597337 RKVFELBNMPZRDO-UHFFFAOYSA-N 216.191 1.172 0 50 BDAA C[C@@H]1OCC[C@@H]1Nc1ccnc(N(C)C)n1 134572827 WJKNANZWNYKANT-IUCAKERBSA-N 222.292 1.132 0 50 BDAA NCC[C@H]1CN(c2nc3ccccc3o2)CCO1 22637937 ZYYIUSRKWKCAHI-JTQLQIEISA-N 247.298 1.382 0 50 BDAA in-vitro COc1cccc2c1C1(CCNCC1)OC2 1772718283 NVHHYUOZOLHNQC-UHFFFAOYSA-N 219.284 1.804 0 50 BDAA COC(=O)CC(=O)C(F)(F)C(F)(F)F 5996866 FGGMNRZYEBHEIR-UHFFFAOYSA-N 220.093 1.316 0 50 BDAA OCC1CCN(c2ncnc3ccsc23)CC1 12370759 UXMVQNYPOJJGNA-UHFFFAOYSA-N 249.339 1.900 0 50 BDAA COc1cccc(/C=C2/SC(=N)NC2=O)c1 12416417 RCYJWMUYBFSIFL-RMKNXTFCSA-N 234.280 1.834 0 50 BDAA O=C1OC[C@H]2CN(Cc3ccccc3)C[C@H]12 16082749 BZOLMBUOVVXGMF-NEPJUHHUSA-N 217.268 1.291 0 50 BDAA O=C(CCCOc1ccccc1)Nc1nc[nH]n1 18249937 YIYFDWIAESIPHZ-UHFFFAOYSA-N 246.270 1.602 0 50 BDAA c1cnc2[nH]nc([C@H]3CCCNC3)c2c1 19686232 WTSKAHZLLPCUFM-QMMMGPOBSA-N 202.261 1.425 0 50 BDAA O=C(O)c1ccc2ncc3c(=O)[nH][nH]c3c2c1 19702752 ZLAWGVLKFZTCJV-UHFFFAOYSA-N 229.195 1.103 0 50 BDAA biogenic CCn1c(S)nnc1CN1CCCCCC1 19720871 ITPTWOOPPJHVIR-UHFFFAOYSA-N 240.376 1.963 0 50 BDAA c1c[nH]c(CCn2ccnc2-c2nccs2)n1 1875246572 RKFDWPQCPBIAML-UHFFFAOYSA-N 245.311 1.972 0 50 BDAA O=C1COCc2ccc(Br)cc2N1 1775956014 HKIHNCYCIONKPR-UHFFFAOYSA-N 242.072 1.918 0 50 BDAA C=CC(=O)N[C@H]1[C@H]2[C@@H]3C[C@@H]4[C@@H]5C[C@@H]([C@@H]2[C@@H]53)[C@@H]41 1776000137 BRUSZWXFJBHWND-DQASFRKVSA-N 215.296 1.435 0 50 BDAA C[C@H](C(=O)O)N(C(=O)C1CC(F)(F)C1)C1CC1 262744570 AZJPVNOCBCEVTK-ZCFIWIBFSA-N 247.241 1.496 0 50 BDAA Cn1cc(CN(Cc2ccccn2)C2CC2)cn1 65398151 VPSIGHMZVKGATR-UHFFFAOYSA-N 242.326 1.980 0 50 BDAA COc1nccnc1-c1cccc(CC(=O)O)c1 313581087 ZEXSJOJEZZQMAB-UHFFFAOYSA-N 244.250 1.779 0 50 BDAA C[C@]1(N)CCCC[C@H]1C(=O)Nc1nccs1 864092695 UHCUABREDFTWMZ-KWQFWETISA-N 239.344 1.989 0 50 BDAA COC(=O)c1c(C)[nH]c(C)c1-c1cc[nH]n1 113424 CELYLNIMGFSFCG-UHFFFAOYSA-N 219.244 1.808 0 50 BDAA O=C1NCCC[C@@H]1C(=O)N1CCc2ccccc21 317883 ZUSMZDHISPEQMU-NSHDSACASA-N 244.294 1.102 0 50 BDAA CC(C)NC[C@H]1COc2ccccc2O1 4284609 YWVKUINDDXVDHE-JTQLQIEISA-N 207.273 1.824 0 50 BDAA O=C(c1ccco1)N1CCC2(CC1)OCCO2 2872619 DYZVPUWXMPWZAG-UHFFFAOYSA-N 237.255 1.259 0 50 BDAA Cc1cccc(NC(=O)C(=O)NC(C)C)c1C 2994161 IRRZUGITJKTNTI-UHFFFAOYSA-N 234.299 1.767 0 50 BDAA O=C(O)c1cccc(N2C(=O)CCCC2=O)c1 6220734 BTLKYUBOPCHMBG-UHFFFAOYSA-N 233.223 1.428 0 50 BDAA CCn1nnnc1NCc1ccc2c(c1)OCO2 8340084 MHULFOOKGDTOMQ-UHFFFAOYSA-N 247.258 1.034 0 50 BDAA COC(=O)[C@H]1C(=O)CC(=O)C[C@H]1c1ccco1 100319602 ULMYPZXHFOQNNK-GZMMTYOYSA-N 236.223 1.084 0 50 BDAA COC(=O)C[C@@H]1C(=O)[C@H]2C=C[C@H]1C21CC1 101093326 OBTQUTNGOFUDOM-DJLDLDEBSA-N 206.241 1.331 0 50 BDAA COc1ccccc1CNCC1CCNCC1 10434657 YUIJCLLUJJFFNJ-UHFFFAOYSA-N 234.343 1.784 0 50 BDAA c1nncn1[C@@H]1COC2(CCCCC2)C1 65430891 KLGPSICJDLDWAG-JTQLQIEISA-N 207.277 1.942 0 50 BDAA O=C(O)[C@H]1C[C@@H](Oc2cccc(Cl)c2)CN1 113579067 LUANXJIOUGKVRZ-NXEZZACHSA-N 241.674 1.534 0 50 BDAA CCC[C@@H]1N=C(O)N([C@H]2CSC[C@H]2C)C1=O 328595578 YPMURCOGPVQBME-VGMNWLOBSA-N 242.344 1.663 0 50 BDAA CS(=O)(=O)c1ccc(N)cc1C(F)(F)F 37754451 MDHRVGGGCCSPMR-UHFFFAOYSA-N 239.218 1.691 0 50 BDAA CCNc1nc(NCC)nc(SC)n1 1635501 MGLWZSOBALDPEK-UHFFFAOYSA-N 213.310 1.457 0 50 BDAA biogenic,in-vitro O=C(O)C1CCN(C(=O)NC2CC=CC2)CC1 126612266 UFMXSODTQAZIFH-UHFFFAOYSA-N 238.287 1.211 0 50 BDAA O=C(NC[C@@H](O)C(F)F)OCc1ccccc1 218621168 AQKIHSUGEPUAMZ-SECBINFHSA-N 245.225 1.539 0 50 BDAA COC(=O)c1cc2c(Cl)ncnn2c1 72194218 AFQBPDNQDJCMTA-UHFFFAOYSA-N 211.608 1.169 0 50 BDAA Cc1nnnn1C[C@H]1CCCC1(F)F 336260355 LLTPGFTUJFYEOX-SSDOTTSWSA-N 202.208 1.417 0 50 BDAA Cc1noc(C(C)(C)NC(=O)c2ccncc2)n1 284793953 GMOAWDXNCZMYRB-UHFFFAOYSA-N 246.270 1.438 0 50 BDAA CCNC(=O)[C@@H](C)Oc1ccccc1OC 72117257 QQLMPZGVNYWBBS-SECBINFHSA-N 223.272 1.599 0 50 BDAA O=Cc1cnc2c(Br)cnn2c1 82360207 YQYYZXBSKRGPCM-UHFFFAOYSA-N 226.033 1.304 0 50 BDAA Cc1cc(C(=O)N2C[C@H]3CC[C@@H]2CN(C)C3)no1 97370314 AIKYQSSXBJSUHV-WDEREUQCSA-N 249.314 1.149 0 50 BDAA COc1nccc(C(=O)O)c1C(F)(F)F 238423824 BVDLBQQHSDQZFR-UHFFFAOYSA-N 221.134 1.807 0 50 BDAA CCn1c[n+](Cc2ccc(F)cc2)cn1 252489846 KCEUAYSEXQZBAH-UHFFFAOYSA-N 206.244 1.378 0 50 BDAA COC(=O)N[C@@H]1C[C@H]2CCc3cccc(c32)[C@H]1O 257357553 OUYSRNLXKQJLGA-IRUJWGPZSA-N 247.294 1.878 0 50 BDAA C[C@H]1CC2(CCOCC2)CN1c1cc(N)ncn1 1338029603 SFMARSSXFLKUAV-JTQLQIEISA-N 248.330 1.454 0 50 BDAA O=C(OCc1ccccc1)[C@@H]1CCCCN1 96320507 RSEPHCRIRACQML-LBPRGKRZSA-N 219.284 1.872 0 50 BDAA in-vitro C[C@H]1CC[C@@H](O)CN1C(=O)c1cccn1C 399210998 FZIYLRYSAFVJHG-VHSXEESVSA-N 222.288 1.011 0 50 BDAA C[C@H](NC1(C)CCC1)C1CCS(=O)(=O)CC1 187526103 UWLIXLQPOCUYKX-JTQLQIEISA-N 245.388 1.732 0 50 BDAA C[C@@H]1CCN(Cc2nccn2C)[C@H]([C@@H](C)O)C1 408514339 IZKHNNHQXSJGIC-UTUOFQBUSA-N 237.347 1.401 0 50 BDAA CC(C)(C)OC(=O)N[C@H]1C[C@H]2C[C@H]1C[C@H]2N 708291556 RFIXMSWESLSEBY-RGOKHQFPSA-N 226.320 1.637 0 50 BDAA COCC[S@](=O)CCc1cccs1 195579609 BEEOIEVKYHUNAJ-CYBMUJFWSA-N 218.343 1.686 0 50 BDAA O=C(N[C@@H]1CCc2ccccc2C1)[C@@H](O)C1CC1 665396371 FKDKCTOUVPDCET-KGLIPLIRSA-N 245.322 1.431 0 50 BDAA CCCCc1nnc2n1C[C@@H](C(=O)OC)CC2 1616040521 FWVQYJCRJGDMQC-VIFPVBQESA-N 237.303 1.356 0 50 BDAA COc1nccnc1N(C)C[C@H]1CCCO1 1506418216 VUUSZSXPYOPMTH-SECBINFHSA-N 223.276 1.100 0 50 BDAA C=Cc1ccc(N(C)CCN2CCOCC2)nc1 1529189303 LDWJPUJRWLKHAX-UHFFFAOYSA-N 247.342 1.493 0 50 BDAA COc1cncc(CNCc2ncoc2C)c1C 1857529229 OHSYCAJLRYFZFK-UHFFFAOYSA-N 247.298 1.985 0 50 BDAA C[C@@H]1NCCC[C@@H]1CNC(=O)OC(C)(C)C 211672464 CVCMTSFXNBEYEM-VHSXEESVSA-N 228.336 1.899 0 50 BDAA in-vitro CCCOc1ccc([C@@H](N)CC(=O)O)cc1 2545691 ZVIBHAHGHDNCML-NSHDSACASA-N 223.272 1.950 0 50 BDAA in-vitro COc1cc(/C=C/C(=O)O)cc(OC)c1OC 152561 YTFVRYKNXDADBI-SNAWJCMRSA-N 238.239 1.810 0 50 BDAA endogenous,in-man CCOC(=O)C[C@@H](N)c1nccs1 160996992 HBFINLQIDTZUEH-ZCFIWIBFSA-N 200.263 1.096 0 50 BDAA COC(=O)[C@@H](O)c1cccc(Cl)c1 34407939 CPEZVACFWJSZNE-QMMMGPOBSA-N 200.621 1.546 0 50 BDAA in-vitro COc1ccc2c(c1)c(C=O)cn2CC(=O)O 11919692 JYRWZDUJNNTMMI-UHFFFAOYSA-N 233.223 1.547 0 50 BDAA biogenic C[C@@H]1CCC[C@@H](NN2CCN(C)CC2)C1 19169864 VDVMEJIUEFTOME-VXGBXAGGSA-N 211.353 1.317 0 50 BDAA CC[C@H](C)N1CCN(Cc2cccn2C)CC1 19499948 STZAHBNCYQOXLA-ZDUSSCGKSA-N 235.375 1.941 0 50 BDAA COc1ccc(CP(=O)(O)O)cc1 2571296 XUAVFSMXCWTYNM-UHFFFAOYSA-N 202.146 1.373 0 50 BDAA in-vitro O=C(O)c1ncccc1N1CCCCC1 12370221 QIWMAMIMWHCYGZ-UHFFFAOYSA-N 206.245 1.770 0 50 BDAA in-vitro CCN1CCN(Cc2ccccc2C(=O)O)CC1 19833010 LMGWAELHZKYHGQ-UHFFFAOYSA-N 248.326 1.522 0 50 BDAA in-vitro COC(=O)[C@@H](N)CSCc1ccccc1 19943549 DELQRANKBWOLJQ-JTQLQIEISA-N 225.313 1.420 0 50 BDAA in-vitro CC(C)c1ccccc1Cn1cc(C(N)=O)nn1 901521183 YDXYVTXHOORXDG-UHFFFAOYSA-N 244.298 1.549 0 50 BDAA C=CC(=O)N[C@@H]1COc2cccc(C)c2C1 863971158 HHUFECUFBDYJIJ-JTQLQIEISA-N 217.268 1.601 0 50 BDAA C=CC(=O)NC[C@]1(CO)C[C@@H]1c1ccc(F)cc1 1875374598 AAOBQZCQNFJCQC-OCCSQVGLSA-N 249.285 1.594 0 50 BDAA CC1(C)OC[C@H](/C=C/c2cncc(C(N)=O)c2)O1 1875326226 NFRNHALSDMPFSU-UFFNRZRYSA-N 248.282 1.345 0 50 BDAA CCOC=C1N=C(c2ccccc2)OC1=O 1857524504 SJHPCNCNNSSLPL-UHFFFAOYSA-N 217.224 1.868 0 50 BDAA O=C1c2cc(Cl)ccc2O[C@@H]2CCON12 710 XWXVKXXKKLBDDJ-SECBINFHSA-N 225.631 1.836 0 50 BDAA in-man Cc1ccc(C(C)C)c(OCC(N)=O)c1 47232 UNKPGIAYYFAPKK-UHFFFAOYSA-N 207.273 1.983 0 50 BDAA biogenic CCCn1nc(CC(=O)O)c2ccccc2c1=O 295537 DIOMJIFAQZRGOY-UHFFFAOYSA-N 246.266 1.434 0 50 BDAA COc1ccc(-c2nnnn2C(C)C)cc1 314572 ZFOLQKPMFPWBBM-UHFFFAOYSA-N 218.260 1.930 0 50 BDAA O=C(c1ccccc1)c1ccc(=O)oc1 434085 RSMYYOYTUZKGLT-UHFFFAOYSA-N 200.193 1.871 0 50 BDAA Cc1cc(C(=O)N[C@@H](C)c2ccncc2)no1 1054031 JZNLEYFVHQGCJO-VIFPVBQESA-N 231.255 1.869 0 50 BDAA CC(C)NC(=O)NC1[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]12 246133295 ZRZVUIWPGGJCRQ-AXTSPUMRSA-N 208.305 1.739 0 50 BDAA Cc1ccc(C(=O)N2CCCC[C@@H]2CCN)cn1 111364236 QUCQZCCVPWFYKL-CYBMUJFWSA-N 247.342 1.734 0 50 BDAA Cc1cc(CN(C)C(=O)c2ccncc2F)no1 226223579 QIMIBULYCIYJJU-UHFFFAOYSA-N 249.245 1.789 0 50 BDAA CC(C)(C)OC(=O)N[C@H]1CC[C@H](O)CC1 100003577 DQARDWKWPIRJEH-DTORHVGOSA-N 215.293 1.815 0 50 BDAA CC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1[C@H](C(=O)O)C2 51943484 XRDRXGVDCVQVPV-DJLDLDEBSA-N 241.287 1.859 0 50 BDAA C[C@@H]1C[C@@H]1C(=O)N[C@H]1CCOCCC1(F)F 2325781797 NHWHTZJFHDVOSX-VGMNWLOBSA-N 233.258 1.573 0 50 BDAA O=C(OCc1ccccc1)N1CC[C@H]2N[C@H]2C1 115589011 TXZYIWWGXYFCDA-NEPJUHHUSA-N 232.283 1.369 0 50 BDAA COc1cccc(OCCNC2CC2)c1 20525146 WJFXKLXJOHUXCU-UHFFFAOYSA-N 207.273 1.826 0 50 BDAA O=c1ccc(-c2cnn(-c3ccccc3)c2)n[nH]1 129012745 XIAFHDHOYKNISP-UHFFFAOYSA-N 238.250 1.623 0 50 BDAA Cn1nc(-c2ccc(Cl)cc2)oc1=O 34091450 DDXRETGHFWOINS-UHFFFAOYSA-N 210.620 1.694 0 50 BDAA CCOc1ccc(C(=O)OC)cc1OC 32191269 HVLQOCXAZMSAPT-UHFFFAOYSA-N 210.229 1.881 0 50 BDAA COC(=O)C12CC(CN1Cc1ccccc1)C2 260356727 DMPTYNHBSJFDRA-UHFFFAOYSA-N 231.295 1.824 0 50 BDAA Cc1cnc(C(=O)N[C@H]2C[C@@H]3C[C@@H]3C2)o1 333542983 IECQPGZGJFSUIJ-AYMMMOKOSA-N 206.245 1.511 0 50 BDAA CCOC(=O)[C@@H](CN)c1ccc(C)cc1 39105564 WSVIBGQDYIRANC-NSHDSACASA-N 207.273 1.600 0 50 BDAA Cc1ccc(CN2CC[C@@H](C(N)=O)C2)s1 157173085 BLAVMRRCTRGBLN-SECBINFHSA-N 224.329 1.364 0 50 BDAA O=C([C@@H]1OCCc2ccccc21)N1CC2(CC2)C1 334878708 IJQDQCUCZIRARW-CYBMUJFWSA-N 243.306 1.923 0 50 BDAA Cn1[nH]c2c(cnc3cc(C(=O)O)ccc32)c1=O 36047642 YTLZJYQVDMEIIB-UHFFFAOYSA-N 243.222 1.113 0 50 BDAA N=C(N)NCCCOc1ccccc1Cl 71533446 WTFLNXDJMKBGBJ-UHFFFAOYSA-N 227.695 1.592 0 50 BDAA COCCN1CCc2cccc(N)c2C1 379737629 IJXQCLYAKMPTMJ-UHFFFAOYSA-N 206.289 1.273 0 50 BDAA in-vitro CCOC(=O)c1noc(-c2cccs2)n1 43179015 KHYPIRIAQVXZAM-UHFFFAOYSA-N 224.241 1.975 0 50 BDAA O=C(N[C@H]1C=C[C@@H](O)C1)OCc1ccccc1 136295454 QIVSXTSYXODYSG-NWDGAFQWSA-N 233.267 1.602 0 50 BDAA COc1ccc2c(c1)OC(C)(C)[C@@H](N)C2 95918225 ZHRSTDAYULTBQD-NSHDSACASA-N 207.273 1.736 0 50 BDAA CCOC(=O)[C@@H]1CCSCCC1=O 95828717 SMQMWZJTPNYWOI-SSDOTTSWSA-N 202.275 1.262 0 50 BDAA O=c1c2cccnc2ccn1CC[C@H]1CCOC1 95390972 HJOQSYQRNDXAFH-NSHDSACASA-N 244.294 1.823 0 50 BDAA Cc1cccnc1[C@H](C)NC(=O)N1CCOCC1 534576167 WFEYUVYJSHSVMG-NSHDSACASA-N 249.314 1.493 0 50 BDAA CNS(=O)(=O)c1cccc(F)c1C 266087004 CYSFXCXWCSJHAB-UHFFFAOYSA-N 203.238 1.042 0 50 BDAA CCCS(=O)(=O)NCCCC[C@@H]1CCCO1 822993584 ZZZWYPIYLILHHK-LLVKDONJSA-N 249.376 1.665 0 50 BDAA CCCCOC(=O)c1nc2nc(C)cc(C)n2n1 2297573 GVQRHULQKUIXMZ-UHFFFAOYSA-N 248.286 1.698 0 50 BDAA O=C1Cc2c(ncc(Br)c2Cl)N1 44712721 GIRQJGBFQOUTBD-UHFFFAOYSA-N 247.479 1.992 0 50 BDAA in-vitro C=CC(=O)N1CCc2nc(C(C)C)ncc2C1 1346090205 CBUGGZYJINMLNS-UHFFFAOYSA-N 231.299 1.671 0 50 BDAA O=C(O)Cc1cc(Br)ccc1O 66325507 SKGHTMGJWQZJEI-UHFFFAOYSA-N 231.045 1.782 0 50 BDAA in-vitro NS(=O)(=O)C[C@H]1CCC2(CCCCCC2)O1 1772717112 YCPFOHFZHHBDDX-SNVBAGLBSA-N 247.360 1.547 0 50 BDAA CC(C)(C)OC(=O)N1CCC2(CC2)[C@@H](O)C1 84309261 MQOLTEHTFKRZNV-VIFPVBQESA-N 227.304 1.768 0 50 BDAA in-vitro COC(=O)C[C@@](C)(N)c1ccc(F)cc1 86851175 WHGGJOBSKSUZEE-LLVKDONJSA-N 211.236 1.563 0 50 BDAA in-vitro CN1C[C@@H]2[C@H](CCCN2CCc2ccncc2)C1 585116347 RKBCSSBOPOUXGC-HUUCEWRRSA-N 245.370 1.650 0 50 BDAA C[C@@H]1CCC(=CC(=O)N2CC[C@@H](C(=O)O)C2)C1 1857531866 YMSJQPORZATALT-MWLCHTKSSA-N 237.299 1.666 0 50 BDAA O=C(O)[C@H]1CS[C@@H](c2ccc(F)cc2)N1 68657 GPKWJQGAXZSDCF-BDAKNGLRSA-N 227.260 1.614 0 50 BDAA in-vitro Nc1ccc(N2CCSCC2)c(F)c1 26513997 XWGJVQLPRBNUNS-UHFFFAOYSA-N 212.293 1.961 0 50 BDAA in-vitro C[C@H]1CC[C@H](C(=O)O)CN1C(=O)C1CC1 263465280 CNLBWKKGYLUOMD-CBAPKCEASA-N 211.261 1.108 0 50 BDAA CNC(=O)N1CCN(Cc2ccccc2)CC1 12651903 RAFZURSHZOSXAA-UHFFFAOYSA-N 233.315 1.144 0 50 BDAA COc1ccc(N)cc1CN1CCCC1=O 19737092 NRSSNPHXSVPMCK-UHFFFAOYSA-N 220.272 1.400 0 50 BDAA Fc1cccc(CNCCN2CCOCC2)c1 19953874 TVZAMKZNNSXJFE-UHFFFAOYSA-N 238.306 1.248 0 50 BDAA N[C@H]1CCN(c2ccncc2Br)C1 159892467 LDAKYCWXMPAAMP-ZETCQYMHSA-N 242.120 1.382 0 50 BDAA CN(C)C(=O)[C@H]1CC[C@@](C)(C(=O)O)C1(C)C 11919768 RCADQIRMKGJSHI-PELKAZGASA-N 227.304 1.602 0 50 BDAA in-vitro O=C(NC1CCCC1)c1ccc(=O)[nH]c1 12921313 ACHFUAQVUKAWLK-UHFFFAOYSA-N 206.245 1.047 0 50 BDAA OCC12CNCC(c3ccc(F)cc3)(C1)C2 1857783536 WYWFWYUJAGRBIU-UHFFFAOYSA-N 221.275 1.439 0 50 BDAA Cc1ccncc1NC(=O)[C@@]12CC[C@@H](CO1)C2 1875290560 PHUHIWIPUQEWFS-MFKMUULPSA-N 232.283 1.898 0 50 BDAA O=C(NC1C[C@H]2C[C@@H]2C1)c1ccnc(O)c1 333658756 AUWCDRFENKOWKS-RKDXNWHRSA-N 218.256 1.316 0 50 BDAA COC[C@H]1C[C@H](NC(=O)C[C@@H]2CC[C@H]2OC)C1 2325804619 AEAQTMNRIYTEGF-FIQHERPVSA-N 241.331 1.343 0 50 BDAA COc1ccc(C)cc1NC(=O)CCC(=O)O 145097 QPXUVYIRJAFVLL-UHFFFAOYSA-N 237.255 1.807 0 50 BDAA CNC[C@@H](O)COc1ccc(Cl)c(C)c1 227598 PMNMWNIKKYAVDP-SECBINFHSA-N 229.707 1.608 0 50 BDAA C[C@H]1CCCN(c2ccc(N)cc2C(N)=O)C1 801934 VYEVJRMTDVDEME-VIFPVBQESA-N 233.315 1.604 0 50 BDAA O=C(Cc1ccc(Cl)cc1)N1CCOCC1 862287 BLJZHAMNNBKKPZ-UHFFFAOYSA-N 239.702 1.741 0 50 BDAA CCOc1ccc(C[C@H]2CCC(=O)NC2=O)cc1 2986325 ABJZEFJLHIKWDI-LLVKDONJSA-N 247.294 1.681 0 50 BDAA O=C1C[C@@](O)(C(F)(F)F)Oc2ccccc21 4141864 JXFPVSFDZGQZRR-VIFPVBQESA-N 232.157 1.903 0 50 BDAA CCCn1nnnc1NCc1cccs1 4488495 TXQDGQGTYMMTCA-UHFFFAOYSA-N 223.305 1.757 0 50 BDAA C[C@H](C(=O)NOC1CCC1)n1cccc1 1326702206 SAMNLIRMQKNLCM-SECBINFHSA-N 208.261 1.649 0 50 BDAA c1ccc2c(c1)C[C@@H](C1CCNCC1)O2 23508964 KDBAMHHAMQBFCQ-ZDUSSCGKSA-N 203.285 1.990 0 50 BDAA Cc1ccccc1[C@H]1CNC[C@@H]1C(=O)O 56958518 PLUOWDZCCZMKBL-MNOVXSKESA-N 205.257 1.383 0 50 BDAA C[C@H](CNC(=O)c1ncc[nH]1)Oc1cccnc1 67948136 ZRHZMBKJVZMPCO-SECBINFHSA-N 246.270 1.002 0 50 BDAA CCOC(=O)c1nn(CC2CC2)c2c1CNCC2 67833523 CCIOOGYMOVHSIH-UHFFFAOYSA-N 249.314 1.116 0 50 BDAA CCn1cc(C(=O)O)c(=O)c2cc(F)ccc21 26463024 MGJXIOXOKWLZFS-UHFFFAOYSA-N 235.214 1.859 0 50 BDAA O=C(O)c1cc(-n2cccc2)ccc1O 396147 RJOWHWZRBQBAMZ-UHFFFAOYSA-N 203.197 1.881 0 50 BDAA in-vitro O=C(O)c1ccccc1N1C(=O)CCC1=O 2571366 JJHXNCSOCYGXGQ-UHFFFAOYSA-N 219.196 1.038 0 50 BDAA OC[C@@H]1CCN(c2nccc3occc23)C[C@@H]1O 519850285 LUVWFPMCSQXNHL-ONGXEEELSA-N 248.282 1.007 0 50 BDAA COCCn1ccc2cc(C(=O)O)ccc21 72323960 MNWYXWHBUCHHTF-UHFFFAOYSA-N 219.240 1.986 0 50 BDAA biogenic CN(C)c1nccnc1-c1ccc(C(=O)O)s1 215912544 LUKLMDICSKJJOV-UHFFFAOYSA-N 249.295 1.969 0 50 BDAA CCOC(=O)c1c(C)nc2cc(OC)ccn12 71255406 ZXDBHCOGVIUJJG-UHFFFAOYSA-N 234.255 1.828 0 50 BDAA CCCOc1cccc(C(=O)N2CCOCC2)c1 13331099 CCLGJLCVKOPRAF-UHFFFAOYSA-N 249.310 1.948 0 50 BDAA O=C([C@H]1CCSC1)N1CCC[C@@H]1CF 334254510 XYYSIRUFMWMCMQ-DTWKUNHWSA-N 217.309 1.700 0 50 BDAA CO[C@H](CNC(=O)c1cn[nH]c1)C(C)(C)C 174776193 KFJTWZZCFMWUKZ-SECBINFHSA-N 225.292 1.201 0 50 BDAA CNC(=O)COc1ccc(C(F)(F)F)cc1 43462307 CCVYMPOLWJTECP-UHFFFAOYSA-N 233.189 1.830 0 50 BDAA Cc1nc(Br)sc1CO 86037046 XLVPVZKGRKXLIA-UHFFFAOYSA-N 208.080 1.706 0 50 BDAA CN1C[C@H](c2ccccc2)[C@@H](C(=O)O)C1 225607856 PMMZWYVFJMPBLQ-MNOVXSKESA-N 205.257 1.416 0 50 BDAA O=C(NC1CC1)C1[C@@H]2[C@H]3C4CC5[C@H]3[C@H]5[C@H]4[C@@H]12 239433504 XUHHGPGOEJXCPW-GLJAZILUSA-N 215.296 1.269 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@H]2CC(=O)C[C@H]21 202667769 JNEVOEJEWWUZIO-IONNQARKSA-N 211.261 1.585 0 50 BDAA Cc1cc(Br)c2nnnn2c1 95496142 UQTGCICJLNOAAL-UHFFFAOYSA-N 213.038 1.195 0 50 BDAA CC1(C)CC[C@H]1Nc1ccc2nncn2n1 295624837 BDKCFENQYKHJDQ-MRVPVSSYSA-N 217.276 1.725 0 50 BDAA C[C@H]1[C@@H](O)CCCN1C(=O)c1cc(F)c[nH]1 295838843 AZGHPIKNSARJLT-XVKPBYJWSA-N 226.251 1.139 0 50 BDAA CC(C)(C)OC(=O)N[C@H]1CC[C@](C)(O)C1 149649915 UYJVGPICOQDHIC-KWQFWETISA-N 215.293 1.815 0 50 BDAA O=C(O)[C@H]1[C@H]2C[C@@H]3[C@@H](C(=O)O)[C@@H]4C[C@H]1[C@@H]1[C@H]2[C@@H]3[C@@H]14 257357167 MLCKZXZLBVXZET-CLSOUAAZSA-N 248.278 1.166 0 50 BDAA Cc1c[nH]c(C(=O)NC[C@@H](C(C)C)N(C)C)n1 534658074 DIJOQQGSGQYOJC-JTQLQIEISA-N 238.335 1.034 0 50 BDAA CNCc1nnc(Sc2ccc(C)cn2)n1C 534575319 UWSIWQGXHZIPMX-UHFFFAOYSA-N 249.343 1.389 0 50 BDAA CCCNC(=O)NC[C@@](C)(N)C(C)(C)C 725254809 DJSKUIOGGCQRPJ-LLVKDONJSA-N 215.341 1.459 0 50 BDAA CCC1(CC)C[C@@H]1CNC(=O)c1cncc(=O)[nH]1 822677197 SBKZNFMFKMKROZ-SECBINFHSA-N 249.314 1.326 0 50 BDAA COc1cccc(-c2noc(C)c2C(=O)O)n1 675057821 QBDAGVJRUBBEAJ-UHFFFAOYSA-N 234.211 1.752 0 50 BDAA C[C@H](c1ccco1)N(C)CCn1cncn1 242324482 ZBRNPNOUPRVNEQ-SNVBAGLBSA-N 220.276 1.564 0 50 BDAA N[C@@H](C1CCCCC1)C1(O)C[C@@H]2CC[C@H](C1)N2 958528573 VIARUCQDEYOYPI-WJLOJVBCSA-N 238.375 1.540 0 50 BDAA CC(C)(C)OC(=O)N1CCC[C@](C)(N)C1 72193748 BSSYZMZEARMCMK-NSHDSACASA-N 214.309 1.735 0 50 BDAA in-vitro c1ccn2c(SCCN3CCCC3)nnc2c1 584906861 WNMLDZBZDIJXLS-UHFFFAOYSA-N 248.355 1.917 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@H]2C[C@@]2(C(=O)O)C1 102237386 OUTDFRNFTVGFRQ-WRWORJQWSA-N 227.260 1.328 0 50 BDAA in-vitro FC(F)(F)c1ccc(N2CCCNCC2)nc1 2566969 IBMSHQVIAUTKDL-UHFFFAOYSA-N 245.248 1.900 0 50 BDAA in-vitro CCOC(=O)c1nc2ccccc2cc1N 116383229 DXRZFETVSRVQEV-UHFFFAOYSA-N 216.240 1.994 0 50 BDAA in-vitro CC(=O)Nc1ccc(Cl)c(C(=O)O)c1 5291470 AMOFQIUOTAJRKS-UHFFFAOYSA-N 213.620 1.997 0 50 BDAA in-vitro Cc1cc(C)c(C(=O)N2CC[C@H](C(=O)O)C2)o1 237802887 VWNKWJWWWJQOPB-VIFPVBQESA-N 237.255 1.443 0 50 BDAA C[C@@H]1C(=O)CCCN1C(=O)OC(C)(C)C 22114315 GZOHWMOHDHOZOR-MRVPVSSYSA-N 213.277 1.975 0 50 BDAA in-vitro C[C@H]1CN([C@@H]2CCSC2)C[C@@H](C)O1 23282340 ADWMLWAWRGMTQI-KXUCPTDWSA-N 201.335 1.601 0 50 BDAA C[C@@H]1CC[C@@H](NC(=O)OC(C)(C)C)CN1 32914995 NNMBHCRWGGSRBE-RKDXNWHRSA-N 214.309 1.652 0 50 BDAA in-vitro CC(C)(C)OC(=O)N[C@@H]1CC[C@@H](CO)OC1 34591607 LKBZAGUOZDYGKG-BDAKNGLRSA-N 231.292 1.051 0 50 BDAA in-vitro CCOC(=O)c1cc2cc(OC)c(N)cc2[nH]1 12410869 DIEUGINJYISDCB-UHFFFAOYSA-N 234.255 1.935 0 50 BDAA in-vitro OCCO[C@@H]1CC[C@H](O)[C@@H]2CCCC[C@@H]12 16980022 KJPLKCWVWHHLOA-WISYIIOYSA-N 214.305 1.325 0 50 BDAA CCOc1ncc(Cl)cc1C(=O)O 4988649 DTIBPOFHVJBUSH-UHFFFAOYSA-N 201.609 1.832 0 50 BDAA in-vitro CCOC(=O)C1CCN(C(=O)CC(C)C)CC1 30666 LHMXIRVZMGWCLY-UHFFFAOYSA-N 241.331 1.834 0 50 BDAA N=[S@@]1(=O)CCN[C@@H](c2ccccc2)CC1 1857780508 LZEZBLOPHNDGPJ-ABAIWWIYSA-N 224.329 1.768 0 50 BDAA C=CC(=O)NC[C@](C)(CO)c1ccccc1 1875374776 DVXLNGWEKRIRDF-CYBMUJFWSA-N 219.284 1.239 0 50 BDAA C[C@@H]1COC[C@@H]1Nc1cncc(-n2cccn2)n1 895906358 XKSVJQVIWIGWHH-ZJUUUORDSA-N 245.286 1.109 0 50 BDAA c1cn2c(n1)CC[C@@H](CNCc1cscn1)C2 275481925 IMGWUEHYVBRAES-JTQLQIEISA-N 248.355 1.692 0 50 BDAA Cc1nnc(N2C[C@H](O)[C@@H](F)C2)c2ccccc12 1615697365 XMFPPYLUUMQPGI-RYUDHWBXSA-N 247.273 1.457 0 50 BDAA Nc1nc2n(c1C(=O)c1ccc(F)cc1)CCC2 6668600 HICZSZHLXMMSIW-UHFFFAOYSA-N 245.257 1.782 0 50 BDAA COC[C@H](C)NS(=O)(=O)Cc1ccccc1 31017 IQXGUHILYDWNKS-JTQLQIEISA-N 243.328 1.141 0 50 BDAA O=C(Nc1ccc2c(c1)OCCO2)[C@H]1CCCO1 218399 WQQWKJCJBWCRCR-LLVKDONJSA-N 249.266 1.575 0 50 BDAA CNC(=S)NN1[C@H](C)CCC[C@H]1C 305817 WASVHXYQOMLPKR-HTQZYQBOSA-N 201.339 1.258 0 50 BDAA Cc1ccc(C2=[N+]([O-])[C@@H](C)N(O)C2(C)C)o1 449063 GKHDHVHQXIRLLS-MRVPVSSYSA-N 224.260 1.717 0 50 BDAA O=C1NC(=O)C2(COC3(CCCC3)OC2)S1 1005499 GQILHDBOFLLPAV-UHFFFAOYSA-N 243.284 1.025 0 50 BDAA COC(=O)CCN[C@H](C)Cc1ccccc1 1805984 QAYIYGOIKODQTM-LLVKDONJSA-N 221.300 1.770 0 50 BDAA CCOC(=O)C(=O)c1cc(F)ccc1C 2245449 WSNAVGBPAHKVBC-UHFFFAOYSA-N 210.204 1.880 0 50 BDAA CCN(CC)CCCNC(=O)C(C)C 2745010 DNBNRISMTNYFEN-UHFFFAOYSA-N 200.326 1.491 0 50 BDAA CCNC(=O)COc1ccc(C=O)cc1OC 3314996 DEKHHYUNIVIVFV-UHFFFAOYSA-N 237.255 1.023 0 50 BDAA CCOCCC(=O)N1CCc2ccccc2C1 4808105 NUYANENQNIYWMY-UHFFFAOYSA-N 233.311 1.998 0 50 BDAA CCOC(=O)[C@H](C)[C@@H](C)NC(=O)NC(C)C 225741529 GXNLHUITWSSTIZ-RKDXNWHRSA-N 230.308 1.282 0 50 BDAA O=C1[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)N1c1nccs1 100865141 BJRMROHFZNCHNQ-XSPKLOCKSA-N 248.307 1.679 0 50 BDAA CN1CC[C@@]2(C)c3cc(O)ccc3N(C)[C@@H]12 53122864 HKGWQUVGHPDEBZ-OLZOCXBDSA-N 218.300 1.761 0 50 BDAA biogenic,in-vivo CC(=O)N1CCO[C@H](c2ccccc2)[C@@H]1C 25724946 ZZGGQYMSRNYALW-GWCFXTLKSA-N 219.284 1.995 0 50 BDAA Cc1ccc(Nc2nc(N)n[nH]2)cc1C 6613880 KXQZNCNUQJFDAS-UHFFFAOYSA-N 203.249 1.747 0 50 BDAA COc1ccc(C(=O)O)cc1Cn1ccnc1C 24547999 WNWFPAXZDVPPMN-UHFFFAOYSA-N 246.266 1.947 0 50 BDAA Cc1cc(=O)[nH]c2ccc(S(C)(=O)=O)cc12 65363360 REYADFPYXINURG-UHFFFAOYSA-N 237.280 1.240 0 50 BDAA NC(=O)SCC(=O)Nc1cccc(F)c1 22135307 BCXFNELOOBDSAQ-UHFFFAOYSA-N 228.248 1.576 0 50 BDAA NC(=O)c1ccc(C2(C(F)(F)F)N=N2)cc1 118900679 GVPHOBKSUXHPRY-UHFFFAOYSA-N 229.161 1.966 0 50 BDAA Cc1cccc(CN2C[C@H](C(=O)O)CC2=O)c1 9235646 POPMIPHYUYEILT-LLVKDONJSA-N 233.267 1.428 0 50 BDAA COC(=O)c1ccc2occc(=O)c2c1 230537555 YAXCTXVORGBPKJ-UHFFFAOYSA-N 204.181 1.580 0 50 BDAA Clc1ccc2nc(N3CCNCC3)oc2c1 34924855 ODZNQUZKQXEWIX-UHFFFAOYSA-N 237.690 1.891 0 50 BDAA CC[C@H]1CN(C(=O)CCc2cccnc2)CCN1 67982013 GJAMUHTXYINCFR-ZDUSSCGKSA-N 247.342 1.225 0 50 BDAA O=C(N1CCOCC1)N1CCCc2ccccc21 318655 FVPMADDKPZMFJD-UHFFFAOYSA-N 246.310 1.891 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@H](C(=O)O)[C@@H]2C[C@@H]21 257947003 FAHIMIGUGVUDBG-CIUDSAMLSA-N 241.287 1.717 0 50 BDAA C[C@H](Cc1ccc(O)cc1)NCC1(O)CCC1 127361504 AHGNPFIBMSJKLU-LLVKDONJSA-N 235.327 1.828 0 50 BDAA Cc1nc(CCC(=O)O)n(-c2cccc(F)c2)n1 34927185 ZPSCWQLDLBCAMU-UHFFFAOYSA-N 249.245 1.732 0 50 BDAA N=C(O)c1c(F)cccc1O[C@@H]1CCOC1 335917111 XYUFIENOWQIOOV-SSDOTTSWSA-N 225.219 1.877 0 50 BDAA O=c1c2cccnc2ccn1CC[C@@H]1CCOC1 95390971 HJOQSYQRNDXAFH-LLVKDONJSA-N 244.294 1.823 0 50 BDAA COC(=O)c1cccc2c1OCCC2=O 238412412 AUPXCMMROYOPBY-UHFFFAOYSA-N 206.197 1.438 0 50 BDAA CC(C)Cc1onc(-c2ncc[nH]2)c1C(=O)O 675057384 FEVQSHCENFLSGY-UHFFFAOYSA-N 235.243 1.961 0 50 BDAA CC1(C)C[C@@H](N[C@H]2CCOC2=O)C(C)(C)O1 132655447 SLXGPPKKGGQYJF-DTWKUNHWSA-N 227.304 1.238 0 50 BDAA NC[C@H]1CCC(=O)N(Cc2ccccc2)C1 84486475 FEFJBHGNEBOGRH-GFCCVEGCSA-N 218.300 1.384 0 50 BDAA in-vitro COC(=O)[C@@H]1C(=O)Nc2cc(Cl)ccc21 84541434 NGAGPYJGVOEMCK-QMMMGPOBSA-N 225.631 1.549 0 50 BDAA in-vitro COC(=O)c1ccc2c(N)nccc2c1 91693053 GWGDSNCHGKUQBM-UHFFFAOYSA-N 202.213 1.604 0 50 BDAA in-vitro CO[C@H]1CCC[C@H]1NC(=O)Nc1ncco1 170602954 IJSFKZPYNVMFNF-SFYZADRCSA-N 225.248 1.364 0 50 BDAA C[C@H](NCc1nc(N(C)C)no1)c1ccccn1 191179324 IVMBZOJICLVPBK-VIFPVBQESA-N 247.302 1.381 0 50 BDAA COC[C@@]1(C(=O)Nc2cnccc2C)CCCN1 649301683 NXPWHXDRTVLCGR-CYBMUJFWSA-N 249.314 1.097 0 50 BDAA c1nc(N2CC[C@H]3C[C@H]3C2)c2cc[nH]c2n1 664521235 BDGVJOVCSDDPFD-IUCAKERBSA-N 214.272 1.804 0 50 BDAA CCCCNC(=O)[C@@H]1COc2ccccc2O1 2059162 ZDYUZPGJKRXSRI-LBPRGKRZSA-N 235.283 1.743 0 50 BDAA COc1cccc(CCN2CCCC2)c1N 154212 QXJOLMXARSDYNA-UHFFFAOYSA-N 220.316 1.916 0 50 BDAA in-vitro O=C(Nc1ccc(F)cc1F)C(=O)NC1CC1 4858328 RCQNSGMUSVTLRA-UHFFFAOYSA-N 240.209 1.182 0 50 BDAA CCO[C@@H](Cc1ccc(O)cc1)C(=O)O 12649439 FMJUDUJLTNVWCH-JTQLQIEISA-N 210.229 1.424 0 50 BDAA in-vitro CCS(=O)(=O)c1ccc(C(C)=O)cc1 15443261 KICSQJXULGTAGC-UHFFFAOYSA-N 212.270 1.683 0 50 BDAA in-vitro COC(OC)c1ccc(C(N)=S)cc1 1582939627 FPPFIPDWDFZSAK-UHFFFAOYSA-N 211.286 1.612 0 50 BDAA COc1cc(Br)cnc1CO 35270387 PMFAMDOUBXZRSN-UHFFFAOYSA-N 218.050 1.345 0 50 BDAA in-vitro Cc1ncsc1CNCCC1(C)OCCO1 135002056 SYULYYPQFYQDNZ-UHFFFAOYSA-N 242.344 1.694 0 50 BDAA COC(=O)Cc1ccc2c(n1)NCCC2 15442591 YSCKIAMHXGTPKH-UHFFFAOYSA-N 206.245 1.155 0 50 BDAA COc1cccc([C@@H]2CCNC2)c1OC 19088857 HEPGYNRBQZZNML-SECBINFHSA-N 207.273 1.781 0 50 BDAA Cc1cnnc(N2C[C@H](C)O[C@H](C)C2)c1C 1857679393 JWVXCXLNMCWHJF-AOOOYVTPSA-N 221.304 1.707 0 50 BDAA C[C@H]1CN([C@H]2CCSC2)C[C@@H](C)O1 23282344 ADWMLWAWRGMTQI-AEJSXWLSSA-N 201.335 1.601 0 50 BDAA CCOC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1 34929023 IDYXWUNHHTZQSB-LBPRGKRZSA-N 244.294 1.745 0 50 BDAA in-vitro O=C([C@@H]1COc2ccccc2C1)N1CCOCC1 15786084 VMUKBSZYOYTQRG-LBPRGKRZSA-N 247.294 1.097 0 50 BDAA CN(C)c1noc(/C=C/c2cncn2C)n1 1875273028 WTQZRJMMKJJMOR-SNAWJCMRSA-N 219.248 1.040 0 50 BDAA CN(C)C1=NS(=O)(=O)c2ccccc2S1 1875390647 GHLWACKFHPPXHH-UHFFFAOYSA-N 242.325 1.399 0 50 BDAA C=CC(=O)Nc1cc(C)nn1C1CCOCC1 888102143 GIVNZJXEHCIMOA-UHFFFAOYSA-N 235.287 1.668 0 50 BDAA CN(Cc1ncccn1)c1ncnc2c1CCC2 895062122 LCXVHLOXWQBBTE-UHFFFAOYSA-N 241.298 1.392 0 50 BDAA O=C(O)[C@H]1CCCN(C(=O)C2CC2)CC1 257749689 ZRDRWUBJNFAEKV-VIFPVBQESA-N 211.261 1.110 0 50 BDAA O[C@@H]1[C@H]2C[C@@H]3CN(c4nnc(C5CC5)o4)[C@H]1[C@H]3C2 329214341 KZVXKQRTSPGYKJ-HPENLJRUSA-N 247.298 1.153 0 50 BDAA O=C(Nc1cn[nH]c1)[C@H]1CCC[C@H](F)C1 335110380 ABEAWDIPPQYICI-YUMQZZPRSA-N 211.240 1.877 0 50 BDAA CCc1cnc(N)nc1N1CCC2(CCO2)CC1 95358397 MSXOLMPLJQGTES-UHFFFAOYSA-N 248.330 1.381 0 50 BDAA O=C(NCCc1ccco1)[C@H]1CCCNCC1 584892217 OUKIKDWFUMJJIY-NSHDSACASA-N 236.315 1.328 0 50 BDAA CN[C@H](CCc1ccccc1Cl)C(=O)O 222206027 CXQPFJVZGDKOTE-SNVBAGLBSA-N 227.691 1.945 0 50 BDAA Cc1cc(=Nc2ncc(C)c(N(C)C)n2)[nH]o1 2100545313 OJFSUQFCBQEZMY-UHFFFAOYSA-N 233.275 1.313 0 50 BDAA O=C1c2ccccc2C(=O)N1c1ccccn1 99010 NHDHNZXQMPZJDV-UHFFFAOYSA-N 224.219 1.882 0 50 BDAA Cc1ccc(Nc2nc(=O)[nH]nc2C)cc1C 145762 SFANCZCKVPDOEO-UHFFFAOYSA-N 230.271 1.834 0 50 BDAA Cc1ccc(C(=O)n2cnnc2N)c(Cl)c1 613933 IIRZLHBIKSMKGU-UHFFFAOYSA-N 236.662 1.511 0 50 BDAA NS(=O)(=O)c1cc(Cl)c(Cl)s1 1039595 JKBNSTFOQDGQLS-UHFFFAOYSA-N 232.113 1.702 0 50 BDAA CCn1nnc(NC(=O)c2cccs2)n1 2862004 ZYKKUUSFFJTRPG-UHFFFAOYSA-N 223.261 1.007 0 50 BDAA COc1ccc(-n2cc(C=O)cn2)cc1 6793840 NRVPYMGFCLDQLB-UHFFFAOYSA-N 202.213 1.693 0 50 BDAA in-vitro COC(=O)c1cc(NC(C)=O)ccc1O 3243677 JOILLVHUXHWRQB-UHFFFAOYSA-N 209.201 1.137 0 50 BDAA CCOC(=O)[C@H]1CC(=O)OC12CCCCC2 3681449 PPDHIIWHJRYQFJ-SECBINFHSA-N 226.272 1.816 0 50 BDAA CSc1nc(C)c(C)c(C)c1C(N)=O 8272615 QBBVZHAQDMPBCA-UHFFFAOYSA-N 210.302 1.828 0 50 BDAA O=C(CCc1cccnc1)NCCc1ncc[nH]1 135484561 CRLYYALYINRKBV-UHFFFAOYSA-N 244.298 1.096 0 50 BDAA COC(=O)c1cccc(-n2cncn2)c1 42684222 NKGYSGGAEUCELQ-UHFFFAOYSA-N 203.201 1.054 0 50 BDAA in-vitro CN1C(=O)N2CCN=C2c2ccccc21 39375959 BCTLMEPPKPDLAQ-UHFFFAOYSA-N 201.229 1.319 0 50 BDAA biogenic O=C(O)c1cnc(=O)[nH]c1-c1ccccc1 71261621 DVKYFFKQDVBPNW-UHFFFAOYSA-N 216.196 1.135 0 50 BDAA Cc1cscc1NC(=O)N[C@H]1CCCNC1 333204305 YPSVHJPNYWPNMC-VIFPVBQESA-N 239.344 1.930 0 50 BDAA c1cc(CCNC2=NCCCN2)c2cc[nH]c2c1 261693758 IUDJGFJAUWXMLL-UHFFFAOYSA-N 242.326 1.649 0 50 BDAA Cn1ccnc1-c1nccn1CCn1cccn1 71615219 AEZNHKJGWZDLGQ-UHFFFAOYSA-N 242.286 1.180 0 50 BDAA C[C@@H](C(=O)N1CCCC12CCC2)n1cncn1 335303769 GQMWYSDRYWCTGJ-JTQLQIEISA-N 234.303 1.384 0 50 BDAA COC[C@@H]1CN(Cc2cc[nH]n2)CC(C)(C)O1 284563267 NROLWNOYZHUXGL-NSHDSACASA-N 239.319 1.036 0 50 BDAA Cc1occc1S[C@@H]1CCN(C)C1=O 131471129 PCLHEFVSZUUTIF-SECBINFHSA-N 211.286 1.911 0 50 BDAA O=C1NCCN[C@H]1c1ccc(Cl)cc1 41225231 FGSVIJLVGJOUGJ-VIFPVBQESA-N 210.664 1.101 0 50 BDAA CC[C@H](NC(=O)c1cnc(C)nc1)C1CC(O)C1 223684198 LLYOHJOZZSPTPX-NHNAUAITSA-N 249.314 1.064 0 50 BDAA O=C(O)CN1CC[C@H](Cc2ccc(CO)cc2)C1 91350822 PDCLCZFVXBFCBY-CYBMUJFWSA-N 249.310 1.128 0 50 BDAA Nn1c(S)nnc1-c1cc(F)ccc1Cl 242538674 JBHWPCVPQCECIV-UHFFFAOYSA-N 244.682 1.740 0 50 BDAA N[C@H]1CC[C@H](NC(=O)c2ccc(F)cc2)CC1 255189945 TXEBCWVHHRLNBX-HAQNSBGRSA-N 236.290 1.825 0 50 BDAA O=S(=O)(Nc1cncnc1)c1ccsc1 350831701 MYEKVQNYEHSWPY-UHFFFAOYSA-N 241.297 1.339 0 50 BDAA OC[C@]12C[C@@H]1CN(CC=C(Cl)Cl)C2 851968438 NCSUYHYZJKLXJY-VXNVDRBHSA-N 222.115 1.620 0 50 BDAA CCc1c(Cl)nc2c(OC)cccn2c1=O 725244523 JFBMLUSGYYTWSQ-UHFFFAOYSA-N 238.674 1.919 0 50 BDAA CO[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1cncn1C 584899889 GYWXTUYIVALEGF-URLYPYJESA-N 249.314 1.202 0 50 BDAA Cc1nc(CN(C)CC(C)(C)CO)n(C)c1C 670448664 PQPDILKQBIPTGV-UHFFFAOYSA-N 239.363 1.487 0 50 BDAA Brc1ccc([C@H]2CNCCN2)cc1 89222294 ZXWFFOCOSVMOPB-SNVBAGLBSA-N 241.132 1.683 0 50 BDAA in-vitro Cn1cc(Oc2ccccc2C(=O)O)cn1 170598612 SSHIIUIONBLFSR-UHFFFAOYSA-N 218.212 1.911 0 50 BDAA in-vitro CSCC[C@@H](C)N(C)C[C@H](O)CSC 170601162 SUZYDANAZUAQSX-ZJUUUORDSA-N 237.434 1.784 0 50 BDAA CN(C)CC(=O)NC[C@H]1CCO[C@@H]1C(C)(C)C 189241319 HBVNTGDZKWOIRR-PWSUYJOCSA-N 242.363 1.115 0 50 BDAA C[C@@H]1OCCC[C@H]1C(=O)N(C)c1ccccn1 191877617 KDPDBBOQMWKRCJ-WDEREUQCSA-N 234.299 1.860 0 50 BDAA CCCS(=O)(=O)N[C@H](CC)c1nccs1 81572512 MYHVBYDJZZEXSY-MRVPVSSYSA-N 248.373 1.924 0 50 BDAA C=CC(=O)N(Cc1ccncc1)C[C@@H]1CCCO1 585139937 UKZYPFMCAJIFHT-ZDUSSCGKSA-N 246.310 1.775 0 50 BDAA CCOC(=O)CNC1CC(C)(C)NC(C)(C)C1 2466060 LYOCGRHAULONIL-UHFFFAOYSA-N 242.363 1.448 0 50 BDAA CCCc1cnc(C)nc1N[C@@H]1CCCNC1=O 1529109851 GOJNDKIOQCWKOM-LLVKDONJSA-N 248.330 1.428 0 50 BDAA O=C(Nc1nccs1)C12CC(F)(C1)C2 1857527674 DQZBCTMMHIYUKX-UHFFFAOYSA-N 212.249 1.974 0 50 BDAA Cc1cc(NCCCO[C@@H]2CCOC2)ncn1 301603100 KTLSCRSZLJELQN-LLVKDONJSA-N 237.303 1.393 0 50 BDAA CCOC(=O)C[C@H](N)c1ccccc1OC 3678297 MWDINARLTYYEHV-JTQLQIEISA-N 223.272 1.648 0 50 BDAA in-vitro CCOC(=O)[C@H]1CN(Cc2ccccc2)CC1=O 5047645 XLKXIFXOWMGWNT-LBPRGKRZSA-N 247.294 1.251 0 50 BDAA in-vitro CC1(S(=O)(=O)N2CCC[C@@](C)(F)C2)CC1 336300517 YRMOBMHEEMWEMV-SECBINFHSA-N 235.324 1.693 0 50 BDAA COc1ccnc(N2CC[C@@H]3NCCC[C@@H]3C2)n1 160793710 PDPJPQLNNAENFU-MNOVXSKESA-N 248.330 1.064 0 50 BDAA CC(C)c1nnc(CCC(=O)N2CCCC2)o1 266911853 DKVZJPYJLNLHSM-UHFFFAOYSA-N 237.303 1.748 0 50 BDAA N[C@@H]1CC(=O)N(Cc2c(F)cccc2F)C1 11920020 AKPDJEPRKHDIBX-SSDOTTSWSA-N 226.226 1.024 0 50 BDAA CCOC(=O)c1cc(=O)c2ccc(O)cc2o1 5858033 RKIMFICEWCXBCE-UHFFFAOYSA-N 234.207 1.675 0 50 BDAA Fc1ccc(CNCCN2CCOCC2)cc1 19334697 RBDOLGPRWKKECN-UHFFFAOYSA-N 238.306 1.248 0 50 BDAA O=C(O)c1ccncc1OCC1CCOCC1 162882959 OYZMAVUPRBUIKW-UHFFFAOYSA-N 237.255 1.585 0 50 BDAA C[C@@H](C(=O)O)N(C)C[C@H](O)c1cccc(F)c1 817772044 GPEGQIDDWLQBME-KWQFWETISA-N 241.262 1.264 0 50 BDAA C=CC(=O)N[C@H]1CCC[C@@H](N2CCCC2=O)C1 1875366658 LCUIXSOXZVDKFS-WDEREUQCSA-N 236.315 1.222 0 50 BDAA C=CC(=O)NC[C@@H]1CCC[C@]2(CCOC2)O1 1776006821 WPFTVJYGYCIOKE-CMPLNLGQSA-N 225.288 1.017 0 50 BDAA CNC(=O)[C@@H](C)N[C@@H]1CC[C@H](C)[C@H](C)C1 253369673 GNWSGTHKHNIYGI-LNFKQOIKSA-N 212.337 1.535 0 50 BDAA CC(C)N(C)c1nc2ccccn2c(=O)c1C=O 332828 WICYUDCFKYOYQS-UHFFFAOYSA-N 245.282 1.352 0 50 BDAA COC(=O)c1cc(O)ccc1NC(C)=O 336006 FKTBACJACPPNNZ-UHFFFAOYSA-N 209.201 1.137 0 50 BDAA COCCCn1nnnc1Cc1ccc(C)cc1 2325839035 HCNQHVKJSGDIIF-UHFFFAOYSA-N 246.314 1.609 0 50 BDAA CCCC(=O)Nc1ccccc1C(N)=O 55156 QJFWQGGTNDNSPI-UHFFFAOYSA-N 206.245 1.524 0 50 BDAA N[C@@H](Cc1c[nH]c2ccc(F)cc12)C(=O)O 57156 INPQIVHQSQUEAJ-VIFPVBQESA-N 222.219 1.261 0 50 BDAA in-vivo Cc1ccc2[nH]c3c(c2c1)CC[C@H]3C(N)=O 227039 YRDAPRXQQCGFBX-SECBINFHSA-N 214.268 1.991 0 50 BDAA CCc1ccc(CC)c(S(N)(=O)=O)c1 1803023 GYRFTJNJRNTAPH-UHFFFAOYSA-N 213.302 1.459 0 50 BDAA CCNC(=O)C(=O)Nc1ccc(C(C)C)cc1 2860378 FWQBLZSWBAODCJ-UHFFFAOYSA-N 234.299 1.885 0 50 BDAA Cc1nc(N)nc2c1C(=O)CC(C)(C)C2 3684498 FCNFBQXZBNJPPY-UHFFFAOYSA-N 205.261 1.522 0 50 BDAA CC(C)(C)C(=O)OCCCN1CCOCC1 22341201 UQHOFFZBAXJYAW-UHFFFAOYSA-N 229.320 1.298 0 50 BDAA COC(=O)c1cc(Br)cc(N)n1 21981759 IVNUJUSMGMFTJA-UHFFFAOYSA-N 231.049 1.213 0 50 BDAA COc1cc(C[C@H](C)N)cc2c1OCO2 2001081 YQYUWUKDEVZFDB-ZETCQYMHSA-N 209.245 1.314 0 50 BDAA in-man CC1CCN(C[C@@H](O)C(F)(F)F)CC1 5641874 IOXQJHJWIFSYBZ-MRVPVSSYSA-N 211.227 1.642 0 50 BDAA C/C(=C\C(=O)N1C[C@H](C)OC[C@@H]1C)C1CC1 229301530 ZUEXESBBLNNQNI-PRZVWEGYSA-N 223.316 1.979 0 50 BDAA CCOC(=O)c1ccc(Br)c(O)n1 47203054 QTOUGSSHYFZLKZ-UHFFFAOYSA-N 246.060 1.726 0 50 BDAA COc1ccc([C@H](O)c2nccn2C)cc1 255297 RYIDAUSUVICMLO-NSHDSACASA-N 218.256 1.510 0 50 BDAA biogenic Nc1cccc(-n2c(CO)nc3ccccc32)n1 65380514 GGWWRTUKSHQAQG-UHFFFAOYSA-N 240.266 1.495 0 50 BDAA COc1cc(C[C@H](C)N)c(OC)cc1C 5765127 NTJQREUGJKIARY-VIFPVBQESA-N 209.289 1.902 0 50 BDAA biogenic,in-man F[C@@H]1CN[C@H](c2nc(-c3ccncc3)no2)C1 409422952 JWAYNCWXNSMRKT-IUCAKERBSA-N 234.234 1.504 0 50 BDAA COc1ccc(-n2ncc(C(=O)O)c2N)cc1 37250132 XOMCPZHFKFCRLB-UHFFFAOYSA-N 233.227 1.161 0 50 BDAA in-vitro COC(C)(C)C[C@@H](C)NCC(=O)NC(C)C 36781387 YKHYPORDJHBVEE-SNVBAGLBSA-N 230.352 1.304 0 50 BDAA CC(C)n1nccc1[C@@H]1OCCC[C@H]1C(N)=O 284450717 CQPPBKGDLKOFPX-MWLCHTKSSA-N 237.303 1.417 0 50 BDAA Cc1cc(N2CCO[C@H](CF)C2)ccn1 334658565 IFHFMXUUTKCZAC-LLVKDONJSA-N 210.252 1.565 0 50 BDAA O=C(c1cccs1)N1CCO[C@@H](CF)C1 335216222 QCYKZASYEJMQCD-QMMMGPOBSA-N 229.276 1.559 0 50 BDAA O=C(O)C(=O)N1CCC[C@H](c2ccccc2)CC1 335217826 JBJCCNTXCDINKL-LBPRGKRZSA-N 247.294 1.867 0 50 BDAA CC(C)[C@@H]1OCC[C@H]1C(=O)N1CC(CF)C1 335213760 BHXDFOFOPLBVOC-MNOVXSKESA-N 229.295 1.475 0 50 BDAA CO[C@@H](C)c1cccc(-c2nc(=O)n(C)[nH]2)c1 426594801 ISWLHMANZDATEI-QMMMGPOBSA-N 233.271 1.483 0 50 BDAA O=C(O)c1ccc(N2N=CCC2=O)cc1 146014943 XHOJEWODOZMYDL-UHFFFAOYSA-N 204.185 1.107 0 50 BDAA CC(=O)Nc1cc(Br)n[nH]1 95217972 IRUWPSFMSTYFJQ-UHFFFAOYSA-N 204.027 1.131 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H](CN)OC(C)(C)C1 91692678 PIUUZWSTMDXOAS-VIFPVBQESA-N 244.335 1.360 0 50 BDAA Cc1nc(CNC(=O)c2cc(C)n(C)c2C)no1 240825102 QMUSEVFDPPIYKA-UHFFFAOYSA-N 248.286 1.263 0 50 BDAA CC(=O)N1CCN([C@@H]2C[C@H]3CC[C@H]2C3)CC1 246781171 IZCGBZIGSAOPGU-RWMBFGLXSA-N 222.332 1.339 0 50 BDAA Cc1nc(C)n2c1-c1cncnc1N[C@@H]2C 252484381 FVBKALBHIGURRZ-QMMMGPOBSA-N 215.260 1.901 0 50 BDAA CC(C)(C)OC(=O)N1CCOC[C@](C)(O)C1 261508990 YWESQLSUICNPSE-LLVKDONJSA-N 231.292 1.005 0 50 BDAA Cc1ccc(CNC(=O)[C@H](C)Cn2cccn2)o1 827628071 ORFXGJQFFLFDEL-SNVBAGLBSA-N 247.298 1.737 0 50 BDAA CC[C@@H](C)Nc1nc(N)nc(Cl)c1N 911623169 BCPKNNBBVNNONV-SCSAIBSYSA-N 215.688 1.505 0 50 BDAA CCc1n[nH]cc1N1CCC[C@@H](CO)C1 685948335 ILADZBBDAURUCP-SECBINFHSA-N 209.293 1.181 0 50 BDAA CCN(C)[C@H](C)CC(=O)NCCc1ccccn1 952869758 ZVYPOYAYRBNYLO-GFCCVEGCSA-N 249.358 1.471 0 50 BDAA CC(C)(C)OC(=O)N1CCNCC12CC2 66354473 XNLYPHAMXHERHS-UHFFFAOYSA-N 212.293 1.359 0 50 BDAA in-vitro COc1ncc(C(F)(F)F)cc1CO 91692961 LJXHXJFJZDJWFX-UHFFFAOYSA-N 207.151 1.601 0 50 BDAA in-vitro Cc1nccc(CNC(=O)[C@H]2CCCO[C@H]2C)n1 189128248 QBWJSTYYOUSQDO-CABZTGNLSA-N 249.314 1.216 0 50 BDAA C[C@@H]1CC(C)(C)CN1c1ncnc2[nH]cnc12 665750783 FJSPXLJWIHAZTL-MRVPVSSYSA-N 231.303 1.978 0 50 BDAA COC(=O)c1ccccc1C(=O)N1CCCC1 1148225075 DAFZBVIZHQGYJC-UHFFFAOYSA-N 233.267 1.709 0 50 BDAA CC(C)[C@H]1C[C@](C(=O)O)(n2ccnc2)CCO1 1776006973 CZPRQIUABRVZSL-ZYHUDNBSSA-N 238.287 1.498 0 50 BDAA CN1CCN([C@@H]2CCc3ccccc3C2)CC1 19637067 PRMGEWMBNKDHKA-OAHLLOKOSA-N 230.355 1.791 0 50 BDAA Cc1ncc2c(n1)[C@@]1(CCCNC1)CC2 1800414923 YSMOOMWPODNJNB-LBPRGKRZSA-N 203.289 1.352 0 50 BDAA CN(C(=O)OC(C)(C)C)C(C)(C)C(=O)O 2386858 KPDLITGXUYMJEC-UHFFFAOYSA-N 217.265 1.717 0 50 BDAA biogenic,in-vitro O=C1CC[C@H](C(=O)Nc2ccc(F)cc2)N1 6658225 MZPIBLMYUVBUPI-SECBINFHSA-N 222.219 1.043 0 50 BDAA in-vitro O=C(N[C@H]1CC[C@H](F)C1)c1ccc(O)nc1 334417137 QQZNXRIHZSQKFN-IUCAKERBSA-N 224.235 1.408 0 50 BDAA CC(=O)Nc1n[nH]c(-c2ccccc2F)n1 12379552 APXDMZKWKVZZQM-UHFFFAOYSA-N 220.207 1.569 0 50 BDAA COc1ccc(C[C@@H]2SC(N)=NC2=O)cc1 18209171 DYULVWDIPYTGTJ-VIFPVBQESA-N 236.296 1.194 0 50 BDAA C[C@H]1CCC[C@H](NN2CCN(C)CC2)C1 19169861 VDVMEJIUEFTOME-RYUDHWBXSA-N 211.353 1.317 0 50 BDAA NS(=O)(=O)Cc1cccc2ncccc12 156973171 BXIXRBGWTVLLGR-UHFFFAOYSA-N 222.269 1.023 0 50 BDAA O=C(O)/C=C/c1coc2ccccc2c1=O 40518 JTKDMUFCCJDYLT-AATRIKPKSA-N 216.192 1.891 0 50 BDAA biogenic,in-vitro O=C(OCc1ccccc1)N1CCC[C@H](O)C1 161995 NDGWBAFATMSBHZ-LBPRGKRZSA-N 235.283 1.780 0 50 BDAA in-vitro O=C(O)CCc1nc(-c2cccs2)no1 147413 KXJGVLSBXNIPCO-UHFFFAOYSA-N 224.241 1.815 0 50 BDAA in-vitro Cc1c(C(=O)O)cccc1N1CCOCC1 4245083 SYRWDAQJCORHSV-UHFFFAOYSA-N 221.256 1.530 0 50 BDAA in-vitro C=CC(=O)N1CCC[C@@H](c2nnc3n2CCC3)C1 848978911 BMTQFHQMABPZGT-SNVBAGLBSA-N 246.314 1.116 0 50 BDAA Cc1nc(Cn2cc3c(n2)CC[C@@H](O)C3)oc1C 883005921 CSOWPOGBJCESBM-LLVKDONJSA-N 247.298 1.386 0 50 BDAA CNc1ccccc1C(=O)NCC1(C)COC1 298178018 SAFFPUJWODZSDW-UHFFFAOYSA-N 234.299 1.495 0 50 BDAA CC[C@](C)(O)c1cn(C[C@H]2CCCCO2)nn1 310298369 PMBNNIMEPZNHJB-PWSUYJOCSA-N 239.319 1.465 0 50 BDAA C[C@H](CC(N)=O)NC1CC2(CCCCC2)C1 577273616 NVLFKVOFMWJKLQ-SNVBAGLBSA-N 224.348 1.953 0 50 BDAA Cc1nc([C@H](C)N[C@H]2CCC[C@H]3C[C@H]32)n[nH]1 894774746 WNAZYNKTBYHFMX-BBHBSTQDSA-N 220.320 1.952 0 50 BDAA CCOc1ccc(CN2C[C@@H]3CCN[C@@H]3C2)cn1 97773141 CZGUWXZXXMQVNT-QWHCGFSZSA-N 247.342 1.274 0 50 BDAA O=C(NCc1ccco1)Nc1ccncc1 281499 GSKKYESQNUMYFY-UHFFFAOYSA-N 217.228 1.996 0 50 BDAA CC(C)(C)c1ccc(C(=O)n2cnnc2N)cc1 465147 WSZKJZTTXRQLIL-UHFFFAOYSA-N 244.298 1.846 0 50 BDAA O=C1CCCN1[C@H](O)C(Cl)(Cl)Cl 3897234 KUAALAAHYIVINN-RXMQYKEDSA-N 232.494 1.297 0 50 BDAA c1ccc(-c2nnc(C3CCNCC3)[nH]2)nc1 4344045 QITDVUFBATVFRV-UHFFFAOYSA-N 229.287 1.334 0 50 BDAA CC(=O)Nc1ccc2c(c1)NC(=O)CC2 4694082 OCQPJZCRNODSKC-UHFFFAOYSA-N 204.229 1.530 0 50 BDAA O=C1NC(=S)N/C1=C/C=C/c1ccccc1 100488615 LGQKHJZJGVVDAQ-DAAQNPAKSA-N 230.292 1.588 0 50 BDAA Cc1cc(C)c2c(c1)C1(OCCO1)C(=O)N2C 8019884 ZAGNNOWUAQNPMY-UHFFFAOYSA-N 233.267 1.479 0 50 BDAA CCc1nc(COCC2CCNCC2)no1 51815131 BJKJWCULUDBKDB-UHFFFAOYSA-N 225.292 1.148 0 50 BDAA CCCCc1c(C)[nH]c2ncnn2c1=O 100096807 FPELJAWVDAAZKA-UHFFFAOYSA-N 206.249 1.069 0 50 BDAA Cc1nn(C)c2nc(Cl)cc(C(=O)O)c12 144268782 GCXWMCVREZEVBT-UHFFFAOYSA-N 225.635 1.628 0 50 BDAA CCc1ccc(NC(=O)CNC(=O)C(C)C)cc1 67321075 RPMVQQYOESOWBV-UHFFFAOYSA-N 248.326 1.960 0 50 BDAA CCc1sc(N)nc1CC(=O)OC 72319822 HGZPDSOTTSAERI-UHFFFAOYSA-N 200.263 1.003 0 50 BDAA O=C(O)c1ccn2c(C3CCOCC3)nnc2c1 212038743 KHHQEMBYJSKOGE-UHFFFAOYSA-N 247.254 1.322 0 50 BDAA CC(C)(C)OC(=O)N1CCC(O)(CCN)CC1 40448702 UYDYNQSSAMMVRM-UHFFFAOYSA-N 244.335 1.097 0 50 BDAA COC(=O)Cc1cc(OC)ccc1C(=O)OC 97757048 ZFMRAZHWSOITKA-UHFFFAOYSA-N 238.239 1.197 0 50 BDAA C[C@@H](CC(=O)N1CCC[C@H]1CN)c1ccncc1 299738682 FFQIDPSXCZDTTK-AAEUAGOBSA-N 247.342 1.525 0 50 BDAA CC(C)c1nnc(N(C)C[C@H](C)C(=O)O)s1 263542128 DLMZFHBZASNFIU-ZETCQYMHSA-N 243.332 1.818 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@H](F)C2(CNC2)C1 238166595 PDGVUHNUVHLXBB-MRVPVSSYSA-N 230.283 1.165 0 50 BDAA CC(C)(C)OC(=O)N1CC(=O)CC(F)(F)C1 238140410 VILLNTFBBDPBFG-UHFFFAOYSA-N 235.230 1.832 0 50 BDAA NC(=S)NCc1ccc(F)cc1F 51017683 CQIXAUYAPDRTEW-UHFFFAOYSA-N 202.229 1.298 0 50 BDAA COCC(=O)NCCCc1ccccc1 2882577 KPIBHKGMEFGOGN-UHFFFAOYSA-N 207.273 1.382 0 50 BDAA Cc1cc(S(=O)(=O)NC2CCC2)sn1 632431885 VZSDQJDWSSCLDS-UHFFFAOYSA-N 232.330 1.282 0 50 BDAA Cc1ccc(-n2cnc(O)n2)cc1Cl 169217519 TYFNWXRXEDBIRH-UHFFFAOYSA-N 209.636 1.935 0 50 BDAA in-vitro CC(C)(C)OC(=O)N[C@H]1CNCC[C@H]1F 95644299 PHKRFWRGEVHCAT-SFYZADRCSA-N 218.272 1.211 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1C[C@H]2CC(N)C[C@@H](C2)C1 211336148 VRWBJJACFKTSNZ-NXEZZACHSA-N 240.347 1.981 0 50 BDAA Cc1nn(C)cc1CN(CCO)c1ccccc1 170608772 RJWSPNPHNVGSCM-UHFFFAOYSA-N 245.326 1.727 0 50 BDAA Cc1ccc(C(=O)N[C@H](C)c2cnccn2)o1 636125709 SSAUJVPRIUAJCU-SECBINFHSA-N 231.255 1.869 0 50 BDAA COC(=O)c1cccc(-c2nccn2C)c1 32580913 FDDDNUWAPKAQGU-UHFFFAOYSA-N 216.240 1.874 0 50 BDAA c1nc(NCCN2CCCCC2)c2[nH]ccc2n1 1772814908 UIWCFPOZRPXDRC-UHFFFAOYSA-N 245.330 1.856 0 50 BDAA CCc1cc(C(=O)N(CC)[C@@H](C)C(=O)O)no1 902045191 COJWJBKWSJNVSX-ZETCQYMHSA-N 240.259 1.172 0 50 BDAA C=C=CCNc1ncnc2c1ncn2CC 408518714 WBWLEPSUTTULKJ-UHFFFAOYSA-N 215.260 1.599 0 50 BDAA CS(=O)(=O)c1nc(Cl)cc(Cl)n1 4387318 DROUVIKCNOHKBA-UHFFFAOYSA-N 227.072 1.187 0 50 BDAA in-vitro Cc1ccncc1NC(=O)[C@]1(C)CCCNC1=O 335000142 YQROWEHHSXCVED-CYBMUJFWSA-N 247.298 1.245 0 50 BDAA Cc1csc2ncn(CC(=N)O)c(=O)c12 336008539 DHDSFYISHHYKTF-UHFFFAOYSA-N 223.257 1.302 0 50 BDAA COC(=O)c1cc(=O)c2cccc(OC)c2[nH]1 13657677 JFWIAQNNAPXWLS-UHFFFAOYSA-N 233.223 1.323 0 50 BDAA in-vitro NCc1nnc(C2CC2)n1-c1ccccc1 164585222 TVSOOLBXJXPQIS-UHFFFAOYSA-N 214.272 1.603 0 50 BDAA CC[C@@H]1COCc2nnc(C3CCOCC3)n21 1772804684 CRCAUAKSHIRLRB-SNVBAGLBSA-N 237.303 1.653 0 50 BDAA CCOc1ccc(CN2CCOCC2)cc1 19632755 FFELNIGNBYNEQC-UHFFFAOYSA-N 221.300 1.918 0 50 BDAA COC(=O)c1cc(F)c(C=O)c(F)c1 150074006 KZCMSWUXFXYAIJ-UHFFFAOYSA-N 200.140 1.564 0 50 BDAA c1cnc(OC2C[C@@H]3CC[C@H](C2)N3)nc1 166793247 SOTJZYBCLAHUFS-ULKQDVFKSA-N 205.261 1.138 0 50 BDAA O=Cc1ccc(OCC(=O)O)c(Cl)c1 455089 DRHXJZFYAKPTSI-UHFFFAOYSA-N 214.604 1.616 0 50 BDAA in-vitro Cc1cc(C)c(NC(=O)[C@@H]2CCCO2)cc1CO 225554396 IKOTXXIHCMBROS-ZDUSSCGKSA-N 249.310 1.913 0 50 BDAA COc1ccc([C@@H]2C[C@@H](C)N(C(=O)CN)C2)cc1 237228567 CAWLSRYSNYYPGW-ZYHUDNBSSA-N 248.326 1.358 0 50 BDAA O=C(O)[C@H]1CCCN(C(=O)C2CCC2)C1 13170344 XFWRSHGZIGKYAP-VIFPVBQESA-N 211.261 1.110 0 50 BDAA in-vitro O=C(O)C1CCN(C(=O)c2ccccn2)CC1 19092745 YXSXPCQHCMZSDE-UHFFFAOYSA-N 234.255 1.018 0 50 BDAA in-vitro COCCNc1ccc(Br)cn1 21521086 YECPICKDQOYKMY-UHFFFAOYSA-N 231.093 1.902 0 50 BDAA in-vitro Cc1nc(N)nc(-c2ccccc2O)n1 13130578 UVTVAMAYDLXALC-UHFFFAOYSA-N 202.217 1.135 0 50 BDAA CNc1ccccc1CN[C@@H]1C(=O)NCC1(C)C 952876665 DJDORKCBMCTUDH-GFCCVEGCSA-N 247.342 1.343 0 50 BDAA CN(C)C1=NCC[C@@H](c2ccccc2)N1 1775953945 MZNQQDPZYAIJFP-NSHDSACASA-N 203.289 1.639 0 50 BDAA C=CC(=O)NC[C@H](O)[C@H](C)c1ccccc1 1776003141 BLKYAWYCKFGHAO-PWSUYJOCSA-N 219.284 1.453 0 50 BDAA Cc1cc2ncnc(N[C@@H](C)c3ncco3)n2n1 2325789339 KRPTZRWMBLQTKU-QMMMGPOBSA-N 244.258 1.594 0 50 BDAA Cc1cccc2[nH]c(=NCc3nccn3C)[nH]c12 2325815841 VCQVXGNMUQDYTO-UHFFFAOYSA-N 241.298 1.639 0 50 BDAA C[C@H]1CCC[C@@H](C)[C@@H]1NC(=O)[C@H]1CCC(=O)N1 246603871 DMGRLYGCPAIOGH-KLBPJQLPSA-N 238.331 1.206 0 50 BDAA NS(=O)(=O)c1c(F)ccc(F)c1Cl 40571901 WMISJSUWTSFELJ-UHFFFAOYSA-N 227.619 1.266 0 50 BDAA COc1ncc(Br)c(OC)n1 57049 QEZIMQMMEGPYTR-UHFFFAOYSA-N 219.038 1.256 0 50 BDAA in-vitro Cc1nc(-c2cc(C(=O)O)no2)cs1 158788 QAXQRHWAJNDTCV-UHFFFAOYSA-N 210.214 1.805 0 50 BDAA CCn1ccnc1[C@@H](O)c1cccc(OC)c1 170032 CFCGUCORRSEWOX-LBPRGKRZSA-N 232.283 1.993 0 50 BDAA O=C(O)C1CCN(C(=O)Cc2ccccc2)CC1 269405 OTVPLNPLEZXHGE-UHFFFAOYSA-N 247.294 1.552 0 50 BDAA CC1(C)CN1S(=O)(=O)c1ccccc1 2573399 HNEYNSXDWHFILB-UHFFFAOYSA-N 211.286 1.470 0 50 BDAA O=C1C[C@H](N2CCCC2)C(=O)N1c1ccccc1 4866368 CLPRMDNZBYQVNF-LBPRGKRZSA-N 244.294 1.414 0 50 BDAA CCCOC[C@H](C)OC[C@H](C)OC[C@H](C)O 100942052 JKEHLQXXZMANPK-SRVKXCTJSA-N 234.336 1.604 0 50 BDAA CC[C@@H](NCc1nnc(C)s1)[C@H]1CCOC1 134721290 QCZKFHAUDZZMIH-VHSXEESVSA-N 241.360 1.751 0 50 BDAA C[C@H]1CN(Cc2ccccc2)CC[C@H]1O 101729381 FMHMBUYJMBGGPO-WCQYABFASA-N 205.301 1.889 0 50 BDAA CCNc1nc(Cl)nc(NCC)n1 121575 ODCWYMIRDDJXKW-UHFFFAOYSA-N 201.661 1.389 0 50 BDAA biogenic,in-vitro CC1(C)CCCC2=C1C[C@H]1C(=O)NNC(=O)[C@@H]1C2 2875169 BABIJJWXNCRSSX-NXEZZACHSA-N 248.326 1.680 0 50 BDAA biogenic CN1CCC(CCC(=O)NC2CC2)CC1 11873074 NOKFMOWTZSPEKO-UHFFFAOYSA-N 210.321 1.387 0 50 BDAA c1csc([C@@H]2NCCc3[nH]cnc32)c1 4002723 FYUSKUJSMSAABJ-JTQLQIEISA-N 205.286 1.706 0 50 BDAA C[C@@H](O)Cn1ccnc1-c1ccc(C(N)=O)cc1 71752154 GDQIAEBISHUXTF-SECBINFHSA-N 245.282 1.030 0 50 BDAA C[C@H](CN)N(C)C(=O)CCC(F)(F)F 158431544 YVAAESOQHXRUBU-ZCFIWIBFSA-N 212.215 1.135 0 50 BDAA C[S@](=O)c1nncn1CCSC(C)(C)C 241930296 UHKWCZSMGIIUCZ-HNNXBMFYSA-N 247.389 1.547 0 50 BDAA Cc1nc(CCN(C)C(=O)c2cc[nH]c2C)no1 286255977 QQDNBPMTKNYZCE-UHFFFAOYSA-N 248.286 1.329 0 50 BDAA C[C@@H](O[C@H]1CCCCO1)C(C)(C)CO 43214678 IXIGGJJMBSLKPK-ZJUUUORDSA-N 202.294 1.937 0 50 BDAA COC(=O)NCCCCNC(C)(C)C 96027332 NSOVGVSDAQYPDX-UHFFFAOYSA-N 202.298 1.511 0 50 BDAA CC(C)(C)OC(=O)N1CCC(F)(F)[C@@H](N)C1 98095588 QQCPPJQFZYGBHZ-ZETCQYMHSA-N 236.262 1.590 0 50 BDAA COc1ccc(N)c2c(CCN)c[nH]c12 238364528 QEJUALPAIWFNBD-UHFFFAOYSA-N 205.261 1.260 0 50 BDAA COC(=O)[C@H]1C[C@H](N)CCC12CCCC2 725360341 SKBNSAKGJBVALW-NXEZZACHSA-N 211.305 1.847 0 50 BDAA Oc1ccc(F)nc1I 90558055 AKFTVSCBHZVKCM-UHFFFAOYSA-N 238.987 1.531 0 50 BDAA in-vitro N[C@@H]1CC[C@@H]2CN(C(=O)c3ccsc3)C[C@H]21 170078278 NYPKXPQXBNXWNH-FBIMIBRVSA-N 236.340 1.557 0 50 BDAA COCCCC(=O)N(C[C@@H]1CCCN1)C1CC1 186545889 SKWQNDZSRRKOJU-NSHDSACASA-N 240.347 1.156 0 50 BDAA C[C@@H]1OCCC[C@@H]1C(=O)NCC1(CCO)CC1 190556820 FOOXCETVUHTHGG-QWRGUYRKSA-N 241.331 1.080 0 50 BDAA Cc1cc(Cn2cc(F)ccc2=O)no1 195577560 DDGAIWPZIMODMU-UHFFFAOYSA-N 208.192 1.332 0 50 BDAA C=CC(=O)N1CCC(c2ccnn2C)CC1 791366339 HOWNGADXCBPNCB-UHFFFAOYSA-N 219.288 1.312 0 50 BDAA Cc1ccc(OC[C@@H](O)CNC(C)C)cc1 296740 MJXGIIVJTPVZCW-LBPRGKRZSA-N 223.316 1.733 0 50 BDAA in-vitro Cn1cncc1-c1cccc(CC(=O)O)c1 221665601 JKBRGDIRCDXMBL-UHFFFAOYSA-N 216.240 1.714 0 50 BDAA Cc1ccc(CNC(=O)[C@H]2CCCO[C@@H]2C)cn1 336538177 AMYHJUPPSDVQQG-YPMHNXCESA-N 248.326 1.821 0 50 BDAA O=C(O)[C@]1(n2ccnn2)CCC[C@H](C2CC2)C1 1875280756 MDSJRYZDQXWVHI-JQWIXIFHSA-N 235.287 1.658 0 50 BDAA CC[C@@H](CO)NC(=O)NC1CCCCC1 409088 CCQRJKDTMMURQW-VIFPVBQESA-N 214.309 1.389 0 50 BDAA COc1cccc2c1CC[C@@]2(N)C(=O)NC(C)C 911884042 OZEVUUZVTSFMHA-AWEZNQCLSA-N 248.326 1.320 0 50 BDAA C=CS(=O)(=O)CCC(=O)Nc1nccs1 952883052 XKPNQHFOILXXQW-UHFFFAOYSA-N 246.313 1.030 0 50 BDAA C=CC(=O)N[C@@H]1[C@H](C)[C@@H](OC)C12CCC2 952884733 LHOCGEJJJHZNPZ-JMJZKYOTSA-N 209.289 1.492 0 50 BDAA O[C@@H]1C[C@@H](c2nc(C3CC3)no2)N(CC2CC2)C1 1875299674 RPHDVYIOMHDDNC-MNOVXSKESA-N 249.314 1.465 0 50 BDAA O=C(OCCc1cnn[nH]1)[C@@H]1C[C@@H]1C1CCCC1 845475180 ACFDGMQHKQBOBF-VXGBXAGGSA-N 249.314 1.717 0 50 BDAA CC[C@](C)(CO)NC(=O)c1cc[nH]c2nccc1-2 2325771268 TVOVCFVNCJDMKM-CYBMUJFWSA-N 247.298 1.405 0 50 BDAA CCN(C(=O)C[C@H](N)CO)c1ccc(C)cc1 2325800848 IYRWOCMFDJHQTD-NSHDSACASA-N 236.315 1.058 0 50 BDAA O=C(NCc1ccncc1)c1ccncc1 323207 AQVNQXCOBGHOPL-UHFFFAOYSA-N 213.240 1.407 0 50 BDAA O=C(O)CCSc1ccccc1C(=O)O 133975 NDKGQQDWNLMZND-UHFFFAOYSA-N 226.253 1.952 0 50 BDAA CC1(C)OC[C@@H](COC(=O)c2cccnc2)O1 154487 ATDLDFFMESROCI-SNVBAGLBSA-N 237.255 1.390 0 50 BDAA CCC(=O)N1C(=O)OC[C@@H]1Cc1ccccc1 403113 WHOBYFHKONUTMW-NSHDSACASA-N 233.267 1.987 0 50 BDAA in-vitro O=S(=O)(O)c1cccc2cnccc12 1681255 YFMJTLUPSMCTOQ-UHFFFAOYSA-N 209.226 1.482 0 50 BDAA in-vitro Cc1cn2c3ccccc3nc2n1CCCO 2472475 PCWDHVNLAPVIJW-UHFFFAOYSA-N 229.283 1.980 0 50 BDAA CCN(Cc1ccncc1)C(=O)[C@H]1CCCO1 6699480 UVYYQYIRMVDSAP-GFCCVEGCSA-N 234.299 1.609 0 50 BDAA COc1ccc2c(c1)[n+](=O)c(C(C)=O)c(C)n2O 104114341 ZNCKVRGQWYHFFA-UHFFFAOYSA-N 249.246 1.313 0 50 BDAA Cc1ccc(C(=O)N[C@H]2CCSC2)cn1 20998240 SJUNPWDDFKOUJK-JTQLQIEISA-N 222.313 1.625 0 50 BDAA CC[C@@H](C)NS(=O)(=O)N1CCCC[C@H]1C 248169223 QNVLCBYXTGKHKO-NXEZZACHSA-N 234.365 1.494 0 50 BDAA Cc1n[nH]c(C)c1CCc1nc(C2CC2)n[nH]1 67934422 KSEFFZGBRKSZPQ-UHFFFAOYSA-N 231.303 1.807 0 50 BDAA Clc1ccc([C@@H]2NCCc3[nH]cnc32)cn1 65462004 DWVBTVWUBNFFGJ-JTQLQIEISA-N 234.690 1.693 0 50 BDAA NC(=O)c1cc(Br)ncc1F 307513272 FNATWZQSDZHVQN-UHFFFAOYSA-N 219.013 1.082 0 50 BDAA C[C@H]1CN(C(=O)Cc2cccs2)C[C@H](C)O1 30806 QFTWYKRKYBJFNQ-UWVGGRQHSA-N 239.340 1.926 0 50 BDAA O=C(O)[C@H]1C[C@@H]1C(=O)Nc1ccccc1F 4105089 UUPDSGSJUTZAKM-BQBZGAKWSA-N 223.203 1.485 0 50 BDAA CN(CC(F)F)C(=O)CC1CCNCC1 153396740 LBZSQZYYHNKMEB-UHFFFAOYSA-N 220.263 1.100 0 50 BDAA COc1ccc(-c2nncn2C)cc1OC 35326384 GRGPGEYRZMQEEP-UHFFFAOYSA-N 219.244 1.499 0 50 BDAA c1cc(CCNC[C@@H]2CCCO2)ccn1 32919820 MLKWJDBNORRIQL-LBPRGKRZSA-N 206.289 1.393 0 50 BDAA CNC(=O)c1ccc(Br)c(N)c1 32015710 ONNHDIYYZGVYOZ-UHFFFAOYSA-N 229.077 1.391 0 50 BDAA Cc1cccc(C(=O)N2CC[C@@H](CN)C2)c1F 132057774 MHQRBWCWXYORGJ-JTQLQIEISA-N 236.290 1.555 0 50 BDAA C[C@H](C(=O)NCC[C@@H]1CCNC1)c1cccnc1 262588279 PYOBUNOSJMWANE-RYUDHWBXSA-N 247.342 1.301 0 50 BDAA CC[C@@H]1CN(C(C)=O)[C@H](CC)CN1C(C)=O 336325373 MIECYCFDLDTYGT-VXGBXAGGSA-N 226.320 1.254 0 50 BDAA C[C@]1(CO)CCC[C@@H]1NC(=O)C1[C@H]2CCC[C@H]12 136574672 AFDISFIJBRZBOF-AYGWYOGXSA-N 237.343 1.700 0 50 BDAA NC[C@@H]1CCCN1C(=O)/C=C/c1cccc(F)c1 237961182 PHRMZIMBDVBNJD-YBJDMEARSA-N 248.301 1.789 0 50 BDAA CCc1c(O)nc2nc(N3CCCC3)nn2c1C 95117620 MAVVREVUMQJREL-UHFFFAOYSA-N 247.302 1.301 0 50 BDAA OC[C@H]1CCN(Cc2ccc(F)cc2)C[C@@H]1O 336522400 IWMOVAMCDPUJNS-YPMHNXCESA-N 239.290 1.001 0 50 BDAA O=C(O)Cc1nc(C(F)(F)F)ccc1O 238609923 QNXSNAHYAFCOAE-UHFFFAOYSA-N 221.134 1.433 0 50 BDAA C[C@H]1CCCCN1C(=O)c1cccc2nn[nH]c12 183304495 OFDVBJCLDOIJHG-VIFPVBQESA-N 244.298 1.973 0 50 BDAA C[C@@H]1C[C@H](N)CCN1C(=O)OC(C)(C)C 44682146 OGIPSHDJYIEDKG-RKDXNWHRSA-N 214.309 1.733 0 50 BDAA in-vitro Cc1ccc2n[nH]cc2c1[C@@H]1NC[C@@H](N)C[C@H]1C 757208752 DAXRXQLVNFBKKN-ISTVAULSSA-N 244.342 1.869 0 50 BDAA CC(=O)Nc1cncc(Br)c1 59682432 GZNHKIAWCLFFHP-UHFFFAOYSA-N 215.050 1.803 0 50 BDAA in-vitro CC(C)(C)C(=O)Nc1ncc(F)cc1C(=O)O 66054238 YEIHHQAWOHUOPF-UHFFFAOYSA-N 240.234 1.904 0 50 BDAA in-vitro CN(CCC(=O)O)C(=O)c1ocnc1C(F)F 630137536 UOHNQTMVCQBXIH-UHFFFAOYSA-N 248.185 1.159 0 50 BDAA C/C=C(\NC(=O)OC(C)(C)C)C(=O)OC 100010651 MYYHIDZJUDGETM-SREVYHEPSA-N 215.249 1.588 0 50 BDAA in-vitro C[C@@H](c1nccs1)N1CCC(=O)NC1=O 86787664 LXAGRZDTKCSYGY-LURJTMIESA-N 225.273 1.146 0 50 BDAA CN(CC[C@@H]1COCCO1)Cc1nccs1 1775977670 LNCMMXARFOWUAB-SNVBAGLBSA-N 242.344 1.380 0 50 BDAA COC(=O)C[C@@H](C)N[C@@H](C)CC1CCOCC1 1616034202 HRLITXZNIICQHJ-WDEREUQCSA-N 243.347 1.733 0 50 BDAA CC(C)C(=O)Nc1cccc(C(=O)O)c1 383596 OXGBTVAWGOSFIX-UHFFFAOYSA-N 207.229 1.979 0 50 BDAA in-vitro CC(=O)c1cccc(N2CCOCC2)c1 4245525 WXDCDRGCTJHTRW-UHFFFAOYSA-N 205.257 1.726 0 50 BDAA in-vitro O=C(c1cc(F)c[nH]1)N1CCC(F)(F)C1 334433000 LXHAEXYCZDNTJL-UHFFFAOYSA-N 218.178 1.635 0 50 BDAA COc1ccccc1CN1CCC(N)CC1 11729468 DVBRJIYUDLSVGV-UHFFFAOYSA-N 220.316 1.618 0 50 BDAA in-vitro NNC(=S)Nc1ccc(Cl)cc1 13684747 GFTWJLUVFRTLIL-UHFFFAOYSA-N 201.682 1.500 0 50 BDAA in-vitro O=C(O)C(=O)N1CCCc2ccccc21 19093150 FBNDXNKYPCIUMD-UHFFFAOYSA-N 205.213 1.050 0 50 BDAA in-vitro COc1nc(Br)cn2ccnc12 27074015 NFZLMWYHNQPCDZ-UHFFFAOYSA-N 228.049 1.500 0 50 BDAA in-vitro O=C(NC[C@@H]1CCCN1)OCc1ccccc1 12649190 UHPHWVPAQZJMDO-LBPRGKRZSA-N 234.299 1.665 0 50 BDAA CCCNS(=O)(=O)Cc1ccccc1C 16579196 CZVQFDXETYSTHB-UHFFFAOYSA-N 227.329 1.824 0 50 BDAA CN1CCN([C@H](C(=O)O)c2ccccc2)CC1 19850713 OQZOPIFSTNJPIM-LBPRGKRZSA-N 234.299 1.060 0 50 BDAA CC[C@@H]1CN2C=Nc3oc(C)c(C(=O)O)c3C2=N1 150339621 PZDAWDROLNKUFW-SSDOTTSWSA-N 247.254 1.800 0 50 BDAA COC(=O)c1cc([C@H](C)N)ccc1OC 261267568 IEXUBCZQDLZVOM-ZETCQYMHSA-N 209.245 1.502 0 50 BDAA CCOC(=O)[C@@]1(N)CCN(Cc2ccccc2)C1 35630188 NAKFGHQPCHDUOT-CQSZACIVSA-N 248.326 1.153 0 50 BDAA in-vitro C=CC(=O)N1CCNC(=O)[C@@H]1c1ccccc1F 863971131 GMESKWKFWQGXGP-LBPRGKRZSA-N 248.257 1.011 0 50 BDAA CCNC(=O)c1cc(-c2ccncc2)[nH]n1 1868190758 OPTSRKUQYUZDOS-UHFFFAOYSA-N 216.244 1.221 0 50 BDAA CCc1cccn(Cc2nccc(C)n2)c1=O 952992889 SSRLMTAKEQCFPJ-UHFFFAOYSA-N 229.283 1.557 0 50 BDAA Cc1ccc2c(c1)CN(c1nnnn1C1CC1)C2 1875271228 JFKPRFKJRYYMTB-UHFFFAOYSA-N 241.298 1.837 0 50 BDAA C=C(F)C(=O)NCc1ccc(OC)cc1 1875331212 VHVVZCAQYGEABO-UHFFFAOYSA-N 209.220 1.795 0 50 BDAA C=CC(=O)Nc1cccc(N2CCOCC2=O)c1 1776003384 MIIMILMABWKYKH-UHFFFAOYSA-N 246.266 1.174 0 50 BDAA C=CC(=O)Nc1ccc(O)nc1C(F)(F)F 1776003576 YSOAUYAMQUFAFT-UHFFFAOYSA-N 232.161 1.931 0 50 BDAA NC(=O)NC(=O)Cc1ccc2c(c1)CCCC2 45067771 GKWNDSQNHNDLRB-UHFFFAOYSA-N 232.283 1.303 0 50 BDAA Cc1ccc(C(=O)N2C[C@H](O)C[C@H]2C)cc1F 385133436 LJEZUJCWYVEAKL-MWLCHTKSSA-N 237.274 1.729 0 50 BDAA Cc1cccnc1CC(=O)N[C@H](C)C(C)(C)O 394034415 YHHXJXNEXLOIOR-SNVBAGLBSA-N 236.315 1.208 0 50 BDAA CC1(C)OC(=O)N(Cc2cccnc2)[C@]1(C)O 1445391 ZPXZGKMUPBAWMJ-GFCCVEGCSA-N 236.271 1.521 0 50 BDAA COc1ccc(-c2nc(-n3ccnc3)n[nH]2)cn1 2100542599 AIWDHORNLKMWOM-UHFFFAOYSA-N 242.242 1.061 0 50 BDAA CN(C)CCc1c[nH]c2cccc(O)c12 2001 SPCIYGNTAMCTRO-UHFFFAOYSA-N 204.273 1.978 0 50 BDAA endogenous,in-man CC(C)[C@@H](NC(=O)c1ccco1)C(=O)O 185623 SGPKMOKGOBWXPC-MRVPVSSYSA-N 211.217 1.119 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@H](CO)C1 1436151 HKIGXXRMJFUUKV-QMMMGPOBSA-N 201.266 1.236 0 50 BDAA in-vitro CCCC(=O)OCOC(=O)C(C)(C)C 1545115 GYKLFBYWXZYSOW-UHFFFAOYSA-N 202.250 1.877 0 50 BDAA investigational CCc1ccc(C(=O)NCC[C@@H]2CCNC2)cc1 110795694 IVMSHTALJRULCD-ZDUSSCGKSA-N 246.354 1.978 0 50 BDAA O=C1Nc2c(ccc(Br)c2F)C1=O 118752299 GVZVXBNHVMAAAK-UHFFFAOYSA-N 244.019 1.723 0 50 BDAA Cc1cc(N2C(=O)[C@@H]3CC[C@@H](C)C[C@H]3C2=O)no1 101705476 CTPRSICAOYQUJR-SZEHBUNVSA-N 248.282 1.909 0 50 BDAA Nc1nc(-c2ccc(Br)cc2)n[nH]1 10151849 VXTCEROZEXTJAB-UHFFFAOYSA-N 239.076 1.816 0 50 BDAA COC(=O)COc1ccc(CNC(C)C)cc1 10436411 NZVJZEZYLUSXKC-UHFFFAOYSA-N 237.299 1.736 0 50 BDAA O=C(NC1CC1)N1C[C@H]2[C@H]3CC[C@@H](C3)[C@H]21 252669483 HRNJDRHWEKSZPQ-MPKXCIJOSA-N 206.289 1.589 0 50 BDAA CC(C)(C)OC(=O)NC1CN(CC(F)F)C1 306145273 AFLLUKJZXKYRRU-UHFFFAOYSA-N 236.262 1.460 0 50 BDAA CCOC(=O)CC(C)(OCC)OCC 39427210 YFMITTQULNFQTH-UHFFFAOYSA-N 204.266 1.729 0 50 BDAA CNC[C@@H](C)CNC(=O)C1CCCCCC1 132677393 KAYRZYQGISJPLF-LLVKDONJSA-N 226.364 1.929 0 50 BDAA C[C@H]1CN(C(=O)/C=C/c2cccc(F)c2)CCN1 237635316 FSOZLEKVLBNFQN-QRGHLMKCSA-N 248.301 1.659 0 50 BDAA CCN1CN(C(=O)C2(C)C[C@@H]3C[C@H]3C2)CC1=O 335942645 ZZXLDUPMVJBLTI-UWVGGRQHSA-N 236.315 1.071 0 50 BDAA CC(=O)c1cnc2nc(C3CCC3)nn2c1C 85389285 NAAVCTYTXXKBCZ-UHFFFAOYSA-N 230.271 1.903 0 50 BDAA COCc1ccccc1C(=O)N1CC[C@@H](CN)C1 178539961 JSVXKIOPPOFUIX-NSHDSACASA-N 248.326 1.254 0 50 BDAA O=C(O)[C@@H](C[C@@H]1COCCO1)C(F)(F)F 334163900 WQIKSOQPKGGKRQ-PHDIDXHHSA-N 228.166 1.055 0 50 BDAA Cc1ccc(NC(=O)C2(N)CCCC2)c(O)n1 423773206 MMORRAMUPGUJPA-UHFFFAOYSA-N 235.287 1.306 0 50 BDAA CC(C)(C)OC(=O)N[C@H]1CC[C@H]2CC[C@H]1N2 242543463 KAZCIFZEEFNPOF-BBBLOLIVSA-N 226.320 1.794 0 50 BDAA COC(=O)Cc1cc(F)c(OC)cc1F 259128093 MFZPAYIHMGZLHW-UHFFFAOYSA-N 216.183 1.689 0 50 BDAA Cc1noc(CCCC(=O)N2CC[C@H](C)C2)n1 299706064 GQPWAEMBAHCXJJ-VIFPVBQESA-N 237.303 1.569 0 50 BDAA C=CC(=O)NCc1ccc(-n2ccnc2)cc1 1338390543 UXAOCRAAGOIVSZ-UHFFFAOYSA-N 227.267 1.675 0 50 BDAA O=C(O)c1cc(-c2cccc(F)c2)n[nH]1 70225495 FMJUQKZHSLNVNW-UHFFFAOYSA-N 206.176 1.914 0 50 BDAA in-vitro COc1cc(CN2C[C@@H](O)[C@H](F)C2)ccc1F 952976809 IFXSHCXEBAISAP-GHMZBOCLSA-N 243.253 1.349 0 50 BDAA CC(C)(C)OC(=O)CN1CCCOC1=O 95495539 XGIVXHYQXDPQSF-UHFFFAOYSA-N 215.249 1.170 0 50 BDAA in-vitro CO[C@@H]1CCC[C@@H]1NC(=O)Nc1ncco1 170602951 IJSFKZPYNVMFNF-JGVFFNPUSA-N 225.248 1.364 0 50 BDAA COCC(=O)NC[C@H]1CCO[C@@H]1C(C)(C)C 188714131 PRAOGJKZHCUWGY-KOLCDFICSA-N 229.320 1.200 0 50 BDAA Oc1nnc(SC[C@@H]2CCCCO2)[nH]1 194619798 CCAHHPGXCNAISI-LURJTMIESA-N 215.278 1.172 0 50 BDAA COc1ncccc1CN1CCC[C@H]1C1(O)CC1 1772814932 AFGRDXLQDWTCGK-LBPRGKRZSA-N 248.326 1.580 0 50 BDAA Cc1cccc(OC2CN(CCC(=O)O)C2)c1 1529187175 OZFGIRKERYYSCI-UHFFFAOYSA-N 235.283 1.533 0 50 BDAA O[C@H](CF)COc1nnc(-c2ccccc2)o1 1857532964 PDEOUJAILDCCSE-SECBINFHSA-N 238.218 1.446 0 50 BDAA C=CC(=O)Nc1cc(OC)c(OC)cc1OC 1120553421 ZHTSMNWDNVRHQF-UHFFFAOYSA-N 237.255 1.837 0 50 BDAA FC1(F)C[C@@H]1Cn1ccnc1-c1cnc[nH]1 1875244099 MEPREVODBREYRS-SSDOTTSWSA-N 224.214 1.928 0 50 BDAA O=C(O)c1ccc2c(c1)OC(F)(F)O2 2569256 VJLDRFCNFNQTTH-UHFFFAOYSA-N 202.112 1.706 0 50 BDAA in-vitro O=C([C@@H](O)C1CCC1)N1CCC(CF)CC1 336285341 IWMYRNCGONDYDR-NSHDSACASA-N 229.295 1.356 0 50 BDAA COc1c(F)c(F)c(CO)c(F)c1F 16158945 GJEGXOUIWJIPTB-UHFFFAOYSA-N 210.126 1.744 0 50 BDAA in-vitro Cc1cc(C(=O)NC[C@@H]2CCCO2)cs1 13331157 OFOPIJULKKUJCX-JTQLQIEISA-N 225.313 1.965 0 50 BDAA Nc1ccc(O)c(I)c1 14628844 GUGSDWSSHLBVST-UHFFFAOYSA-N 235.024 1.579 0 50 BDAA O=C(NCc1ccncn1)c1cc(C2CC2)on1 19952752 PIVAJROKASYDGC-UHFFFAOYSA-N 244.254 1.272 0 50 BDAA O=C(NO[C@H]1CCOC1)[C@@H]1C=CCCC1 1875259636 WVBGQPZYJRBRCJ-ZJUUUORDSA-N 211.261 1.179 0 50 BDAA COC(C)(C)c1ccc(-c2nnn(C)n2)cc1 2325776972 SUAUEPOQRDGLGG-UHFFFAOYSA-N 232.287 1.759 0 50 BDAA CSCCN1CCC[C@H]1c1cnn(C)c1 171504663 KHWVWLKWOJFBIP-NSHDSACASA-N 225.361 1.920 0 50 BDAA CC(C)[C@H](N)CCN(C)c1ncnc2[nH]ccc12 420212757 XZALLNUEVOXXPZ-LLVKDONJSA-N 247.346 1.768 0 50 BDAA C[C@H]1CN(CC2CC(F)(F)C2)CC[C@@H]1O 334580010 RJFIJESNBABMRA-WPRPVWTQSA-N 219.275 1.734 0 50 BDAA Cc1ccc(C)c(OCC(=O)N2CC[C@H](N)C2)c1 237648371 BAFVYJNMCAPJOW-LBPRGKRZSA-N 248.326 1.242 0 50 BDAA Nn1cnc2scc(-c3ccco3)c2c1=O 102627 WYCWMBNIYAEFFF-UHFFFAOYSA-N 233.252 1.432 0 50 BDAA CCOc1ccc([C@@H](N)CC(=O)O)cc1OC 168883 OOKYWAXNZYBZER-VIFPVBQESA-N 239.271 1.568 0 50 BDAA OC1CCN(Cc2c(F)cccc2F)CC1 214213 OGCBYYLMPLGNSQ-UHFFFAOYSA-N 227.254 1.922 0 50 BDAA O=C(O)[C@H](Cc1ccccc1)N1CCOCC1 8575951 BTTLNLDCDUTMQI-LBPRGKRZSA-N 235.283 1.015 0 50 BDAA O=C(O)c1ncsc1Br 8698522 AZYQIQWMHMYDPO-UHFFFAOYSA-N 208.036 1.604 0 50 BDAA in-vitro CCN(C)C[C@@H]1CCN(c2ccc(F)cn2)C1 225821456 SHXUUKGZFKKQOT-NSHDSACASA-N 237.322 1.999 0 50 BDAA COc1ccc(OC)c(NC(=O)CC(=O)O)c1 9304521 ZMRQBSALBQMCCZ-UHFFFAOYSA-N 239.227 1.117 0 50 BDAA CN1CCN(CC(=O)c2ccccc2)CC1 22593687 LJTXXCLPBZQLHW-UHFFFAOYSA-N 218.300 1.117 0 50 BDAA O=C1CCc2cc(Br)cnc2N1 22053132 VJEOGGNIBLORIJ-UHFFFAOYSA-N 227.061 1.729 0 50 BDAA in-vitro COc1ccc(-c2cnnc(O)n2)cc1 20096275 GGSZVEOHVUREFJ-UHFFFAOYSA-N 203.201 1.253 0 50 BDAA Cc1cnc(N(C)Cc2ccn[nH]2)nc1N(C)C 65427249 BZUKBZQMBNUDPB-UHFFFAOYSA-N 246.318 1.211 0 50 BDAA COC(=O)c1cn2c(c1C(=O)OC)CCC2 4344266 KAPKVPKCSFOQNU-UHFFFAOYSA-N 223.228 1.008 0 50 BDAA Brc1cccnc1N1CCNCC1 26898957 KYMBSIUPQJYAFF-UHFFFAOYSA-N 242.120 1.254 0 50 BDAA C[C@H](NC(=O)C1CCC1)C(=O)OC[C@H]1C[C@H]1C 252474499 GNXCLWYQFIAXLU-WCABBAIRSA-N 239.315 1.490 0 50 BDAA CC(=O)Nc1ccc(-c2cn[nH]c2)cn1 67642573 UQZZJSNTASRLSA-UHFFFAOYSA-N 202.217 1.430 0 50 BDAA O=C(O)CCCC(=O)N1CCc2ccccc21 192759 WLWDQZUQQAIPLT-UHFFFAOYSA-N 233.267 1.831 0 50 BDAA biogenic Cc1cc(N)c(N)c(Br)c1 39236578 WHVCTNJQZXBGDH-UHFFFAOYSA-N 201.067 1.922 0 50 BDAA O=C(O)CCCCc1scc2[nH]c(=O)[nH]c12 39234045 AEKJLVWBPNZVGQ-UHFFFAOYSA-N 240.284 1.715 0 50 BDAA CN1CC[C@](C)(Cn2ccnc2-c2c[nH]cn2)C1 71479536 OBZORYWYOOFRNA-ZDUSSCGKSA-N 245.330 1.615 0 50 BDAA CC(C)c1cc(N2CC[C@H](O)C2)n2nccc2n1 72167585 MWGGFXDKDJQROE-JTQLQIEISA-N 246.314 1.424 0 50 BDAA N[C@@H](C(=O)O)[C@@H]1CCCc2ccccc21 76914530 QRDRVXBAMXIQMZ-GHMZBOCLSA-N 205.257 1.518 0 50 BDAA CC(=O)NC[C@@H]1[C@@H](NC(C)=O)[C@@H](C)CC1(C)C 227183444 IWSKRMRWZDNXBI-AXTRIDKLSA-N 240.347 1.309 0 50 BDAA CC(C)(C)O[C@@H]1C[C@@H]1S(=O)(=O)C1CC1 45027750 MSMXZUHZRKTDJW-BDAKNGLRSA-N 218.318 1.520 0 50 BDAA CCOc1ncccc1-c1cc(OC)nc(N)n1 426441895 MZOYAHSVDVCZRZ-UHFFFAOYSA-N 246.270 1.528 0 50 BDAA CCC[C@H]1CN(c2ncnc3c2CCC3)C[C@@H]1N 91526481 BRAGPPUHOMAHLN-JQWIXIFHSA-N 246.358 1.529 0 50 BDAA CCc1nc(CN2CCN3CCCC[C@H]3C2)n[nH]1 249284013 HNXIUQRWWILHTO-NSHDSACASA-N 249.362 1.037 0 50 BDAA NCC[C@@H]1CN(CCCc2cccnc2)CCO1 244608575 FEXPTXQPIWNNNX-CQSZACIVSA-N 249.358 1.064 0 50 BDAA Cc1c(-c2cccc(CO)c2)cnn1CC(=O)O 534586837 MQLXLWGGIGCISS-UHFFFAOYSA-N 246.266 1.435 0 50 BDAA CN(C/C=C/c1ccccc1)C(=O)[C@H]1C=CCN1 534588347 PVTYTVDCYYNJGG-VIIAAUOXSA-N 242.322 1.686 0 50 BDAA Cc1ncsc1CN[C@@H]1COC[C@@H]1C1CC1 725269956 UXZAPPXJQAZIGO-GHMZBOCLSA-N 238.356 1.966 0 50 BDAA C[C@H]1CN([C@H]2CCN(C)C2=O)c2ccccc21 245316821 KRUFQUXKXVNLGZ-GWCFXTLKSA-N 230.311 1.841 0 50 BDAA CC[C@H](C)N(CC(=O)O)C(=O)C1CC(C)C1 393812478 YFPGBOISQJAQAU-KYHHOPLUSA-N 227.304 1.744 0 50 BDAA CC(=O)Nc1ccc(CNC(=O)C2CC2)cn1 278834692 WEFANSVXOVVFLP-UHFFFAOYSA-N 233.271 1.066 0 50 BDAA NC(=O)N[C@H]1CCN(CCC2CCCC2)C1 408022624 NXKTUPKUDMZTAO-NSHDSACASA-N 225.336 1.309 0 50 BDAA O=C(NCCc1ccccn1)Nc1cnns1 190797655 NEZMIRJXQASMDJ-UHFFFAOYSA-N 249.299 1.297 0 50 BDAA Cc1cc(=NCCCOC(C)C)[nH]c(F)n1 585092494 APEQNJSJNZXTGL-UHFFFAOYSA-N 227.283 1.573 0 50 BDAA O=Cc1cnn2cc(Br)ccc12 231466396 NEKUCJYTPZSTAW-UHFFFAOYSA-N 225.045 1.909 0 50 BDAA O=C(O)C1(On2cccn2)CCCCC1 1615615270 MVCOYSRAOITLMX-UHFFFAOYSA-N 210.233 1.099 0 50 BDAA O[C@H]1CN(C2CCCC2)C[C@@H]1Cc1cnccn1 1616125639 JBZDFSWJWFSVQB-FZMZJTMJSA-N 247.342 1.254 0 50 BDAA OC[C@H]1C[C@@H](CO)[C@H]2CN(C3CCCC3)C[C@@H]12 1857727083 KHDGIMIYOKGQOK-VWUVDNNOSA-N 239.359 1.098 0 50 BDAA CN1CCC(N(C)C2CCN(C)CC2)CC1 3683704 OVQCPDXCWBEJKP-UHFFFAOYSA-N 225.380 1.107 0 50 BDAA COC(=O)[C@@H]1CC[C@@H]1C(=O)NC(C)(C)C 408063304 PXHHEELCQBVDOG-JGVFFNPUSA-N 213.277 1.100 0 50 BDAA CN(C)C(=O)Nc1ccc(C(=O)O)cc1 1603168 IIWJGCYPFFTHDB-UHFFFAOYSA-N 208.217 1.478 0 50 BDAA in-vitro COc1ccc2c(c1)C[C@@H](C(=O)O)CC2 16698062 ZDULJHJAQFHUJX-VIFPVBQESA-N 206.241 1.885 0 50 BDAA in-vitro COC(=O)c1ccc2[nH]ccc(=O)c2c1 35261363 GYUCOKUPAXSPHW-UHFFFAOYSA-N 203.197 1.315 0 50 BDAA in-vitro O=C(O)CCCN/C=C1/C(=O)Nc2ccccc21 19339046 JXFOCVYURPQZME-CSKARUKUSA-N 246.266 1.434 0 50 BDAA Cc1cnc([C@@H](C)NC(=O)c2cccc(O)n2)[nH]1 1857686367 SJYGHKKKTUBYRA-MRVPVSSYSA-N 246.270 1.310 0 50 BDAA CCOC(=O)C1=C(C(F)(F)F)NC(=O)CC1 167960 QTHTZBDPNNJDRG-UHFFFAOYSA-N 237.177 1.276 0 50 BDAA in-vitro CCOCCN(C)Cc1ccc2nonc2c1 408523064 GFSZMHRNFYPMOQ-UHFFFAOYSA-N 235.287 1.691 0 50 BDAA CC(C)[C@@]1(C)C[C@H]1N=c1ccc(C(=O)O)n[nH]1 397177808 HMNJMAOFVBCCDW-BXKDBHETSA-N 235.287 1.443 0 50 BDAA CCOC(=O)c1ccccc1NS(C)(=O)=O 6843379 ILQPXAAMGKTIPN-UHFFFAOYSA-N 243.284 1.235 0 50 BDAA COCC1(C(=O)Nc2cnn[nH]2)CCCCC1 935595964 YSRIBTBVRSXDSP-UHFFFAOYSA-N 238.291 1.340 0 50 BDAA C[C@@](N)(CC(=O)O)C(F)(F)C(F)(F)F 1775955811 IHGRHXBXVCUZPN-SCSAIBSYSA-N 221.125 1.376 0 50 BDAA C=CC(=O)NCCOc1cc(F)cc(F)c1 1776003218 GAEWUMFDAFYQLM-UHFFFAOYSA-N 227.210 1.646 0 50 BDAA CN(C)c1cc(-c2cccc(C(=O)O)c2)ncn1 32582072 AFHKDXHSGIPQIQ-UHFFFAOYSA-N 243.266 1.908 0 50 BDAA Cn1ccnc1CN(C[C@H]1CCOC1)C1CC1 65405144 JYZBKHVPOGSLQZ-LLVKDONJSA-N 235.331 1.421 0 50 BDAA NC(=O)c1ccc(NCC[C@@H]2CCCCN2)nc1 534673695 RQAQLNBUSYFEHR-NSHDSACASA-N 248.330 1.125 0 50 BDAA Cc1cc(CN2CCC(CF)CC2)n(C)n1 334952174 OBVFUPWPLKPWGS-UHFFFAOYSA-N 225.311 1.910 0 50 BDAA CC1(C(N)=O)CN(Cc2ccccc2C2CC2)C1 648050442 DODUYZFRVPEVHA-UHFFFAOYSA-N 244.338 1.871 0 50 BDAA Cc1nc[nH]c1-c1nccn1[C@@H](C)C1(O)CC1 2100477198 NZPYIKKDRZPJNP-VIFPVBQESA-N 232.287 1.668 0 50 BDAA CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 80814 DZTHIGRZJZPRDV-GFCCVEGCSA-N 246.266 1.300 0 50 BDAA endogenous,in-vitro CCOC(=O)[C@H]1Cc2ccccc2C(=O)O1 128472 GAALWNMFPLBYNO-SNVBAGLBSA-N 220.224 1.331 0 50 BDAA CN(C)CCNc1c(N)c(=O)oc2ccccc12 272731 BINRZWSFDMCURV-UHFFFAOYSA-N 247.298 1.349 0 50 BDAA biogenic Cc1ccc2c(C[C@H](N)C(=O)O)c[nH]c2c1 391258 GDMRVYIFGPMUCG-JTQLQIEISA-N 218.256 1.431 0 50 BDAA in-vitro COC(=O)C[C@H](O)[C@@H]1CCOC(C)(C)C1 759370 DGNIFLSWIJRBGG-BDAKNGLRSA-N 216.277 1.116 0 50 BDAA COC(=O)[C@@H](N)C12CC3CC(CC(C3)C1)C2 57582484 LHKFCXJRGNQYNN-VBRVDACPSA-N 223.316 1.703 0 50 BDAA O=c1[nH]ccn2nc(-c3ccccc3)cc12 57352250 XSNYWRASMVAEIX-UHFFFAOYSA-N 211.224 1.690 0 50 BDAA O=C1[C@H]2CCCC[C@H]2C(=O)N1c1nccs1 100473693 UWSROZOLRAQUQG-OCAPTIKFSA-N 236.296 1.823 0 50 BDAA Cc1cccc([C@](C)(O)c2ncc[nH]2)c1 114430311 XZAAULZMJXELKA-LBPRGKRZSA-N 202.257 1.974 0 50 BDAA CC(=O)Nc1cccc(-c2ncc(C)c(N)n2)c1 65455171 FPEYSOOXINUNCS-UHFFFAOYSA-N 242.282 1.993 0 50 BDAA Cn1ccnc1-c1cc(NC(=O)C2CC2)[nH]n1 119776378 FXSRHLQSFBNKLS-UHFFFAOYSA-N 231.259 1.159 0 50 BDAA O=C(NCCCNc1cccnc1)c1cn[nH]c1 216012596 QVEYGNRKWQTTPD-UHFFFAOYSA-N 245.286 1.037 0 50 BDAA Cc1n[nH]c(-c2cncc(Br)c2)n1 31810831 POVGZAHJKNCTEE-UHFFFAOYSA-N 239.076 1.938 0 50 BDAA O=c1ccn(CC[C@@H]2CCCO2)c2ccnn12 253419039 HGGVINPTPSFDHW-JTQLQIEISA-N 233.271 1.065 0 50 BDAA C[C@@]1(C(=O)N2CC[C@@]3(CCOC3)C2)CCOC1 334585490 ILXYISIQSXRRMJ-CHWSQXEVSA-N 239.315 1.052 0 50 BDAA C[C@@]1(C(=O)N2CC(O)(C3CC3)C2)C[C@@H]2C[C@@H]2C1 335839108 UGCYVYIHWCRLSE-IWIIMEHWSA-N 235.327 1.406 0 50 BDAA O=C(O)CCCN1C[C@H]2CCCC[C@@H]2C1 175800277 WXOXAHKVTXCKLD-GHMZBOCLSA-N 211.305 1.973 0 50 BDAA CC(C)(C)OC(=O)NCCc1ccc(N)cn1 84236254 NCJZCMDAWDWYRA-UHFFFAOYSA-N 237.303 1.731 0 50 BDAA CCc1n[nH]c(-c2nc([C@H]3CCOC3)no2)c1C 96164632 OGCIDRCBGSJRQB-QMMMGPOBSA-N 248.286 1.834 0 50 BDAA Cc1noc(C)c1Cc1nc([C@@H]2CCOC2)no1 96132088 OQMGKCPPVLPUQC-SECBINFHSA-N 249.270 1.769 0 50 BDAA CCCc1occc1C(=O)N[C@H]1C[C@@H](O)C1 298080022 AJCYTGVBZBTERT-DTORHVGOSA-N 223.272 1.485 0 50 BDAA O=C(O)c1cc(F)ncc1OC(F)F 263623629 JEIHBXCYMJOMIM-UHFFFAOYSA-N 207.107 1.520 0 50 BDAA CC(C)NC(=O)Nc1ncc(C(=O)O)s1 720019318 PMSYIOWOOCHIBF-UHFFFAOYSA-N 229.261 1.371 0 50 BDAA CO[C@H]1COC[C@@H]1NC(=O)c1cc(C)ccc1C 824506537 HSIVUHHAFNZOPF-STQMWFEESA-N 249.310 1.447 0 50 BDAA O=C1N[C@H]2CCC[C@@H]1CN(Cc1ccoc1)C2 670468954 FXIBZJJKXFPKOC-NEPJUHHUSA-N 234.299 1.380 0 50 BDAA CC(C)n1nc(N)nc1Br 685951237 BJAURXZPYHARKW-UHFFFAOYSA-N 205.059 1.204 0 50 BDAA COC(=O)C(=O)c1ccc(Br)cc1 49831173 ZFPFIURFXDPBIP-UHFFFAOYSA-N 243.056 1.805 0 50 BDAA in-vitro Cc1ncc(C(=O)O)cc1Br 76645315 FYZSBHFDCHGDER-UHFFFAOYSA-N 216.034 1.851 0 50 BDAA in-vitro N[C@@H](c1ccsc1)[C@]1(O)CCSC1 958528738 TXKHEHSOKFDGFJ-IUCAKERBSA-N 215.343 1.616 0 50 BDAA CCN[C@@H](C)C1CCN(C(=O)OC)CC1 186410366 HBDKJZAWJUQWMP-VIFPVBQESA-N 214.309 1.463 0 50 BDAA CC(C)(C)OC(=O)N[C@H]1CC[C@]12CCNC2 95743188 WRSIZFQACIWVCA-JOYOIKCWSA-N 226.320 1.653 0 50 BDAA in-vitro O=C1[C@@H]2CCCN2C(=O)N1Cc1cccs1 170686394 XBDJEJMIWDWJGD-VIFPVBQESA-N 236.296 1.675 0 50 BDAA Cc1nn(C)cc1CN(C[C@H]1CCCN1)C1CC1 301907625 CXQQEEQUZJFBHF-CYBMUJFWSA-N 248.374 1.445 0 50 BDAA NC(=O)[C@@H]1CCN(C[C@@H]2CC[C@@H]3C[C@H]3C2)C1 585094159 KMFAHTUJRDJUMF-DDHJBXDOSA-N 222.332 1.230 0 50 BDAA N[C@@H](Cc1cncc(C(F)(F)F)c1)C(=O)O 687729813 PEENUNXWDSRJMM-ZETCQYMHSA-N 234.177 1.055 0 50 BDAA Cc1cc(C)nc(S[C@@H](C)C(=O)O)n1 304740 OFYICVNRPJIHRH-ZETCQYMHSA-N 212.274 1.659 0 50 BDAA in-vitro CN[C@@H]1CCCN(C(=O)OC(C)(C)C)C1 2527180 XRRRUOWSHGFPTI-SECBINFHSA-N 214.309 1.605 0 50 BDAA in-vitro CCOc1ccc(O[C@@H](C)C(=O)O)cc1 2731908 VNQCEHOLSJDEMQ-QMMMGPOBSA-N 210.229 1.937 0 50 BDAA in-vitro O=C(Cc1cccc(F)c1)N[C@H]1CC[C@@H]1O 722614895 GBTRISZZIBYEIV-QWRGUYRKSA-N 223.247 1.008 0 50 BDAA Cc1cncc(C(=O)N(C)Cc2noc(C)n2)c1 330786782 NXIFHOOIMKHQAP-UHFFFAOYSA-N 246.270 1.354 0 50 BDAA CN1CC[C@H](C(=O)Nc2cncc(F)c2)C1 334425884 XXLCYKFBZCMRPO-QMMMGPOBSA-N 223.251 1.111 0 50 BDAA NC(=O)N1CCC[C@H]1Cc1ccc(F)cc1 336490971 ZLFWPTUIMNUMPA-NSHDSACASA-N 222.263 1.911 0 50 BDAA CNC(=O)NCCc1nc(C2CCCC2)no1 239352668 ACZFAZMARCTJHG-UHFFFAOYSA-N 238.291 1.199 0 50 BDAA CC[C@@H]1COCc2nnc(-c3cnc(C)nc3)n21 1772808092 GCMLPPGKJIOHEM-SNVBAGLBSA-N 245.286 1.525 0 50 BDAA COC(=O)c1cc(O)c2cccc(O)c2n1 15116125 PPWQGCSEQFBFKG-UHFFFAOYSA-N 219.196 1.433 0 50 BDAA CN1C[C@@H]2CN(c3ccccc3)C[C@H]2C1 15782889 NNBJPCWQEMXQPU-VXGBXAGGSA-N 202.301 1.684 0 50 BDAA CCCN1CCC(NC(=O)[C@H]2CCCO2)CC1 16604932 GNBTWGPTVMRQCA-GFCCVEGCSA-N 240.347 1.156 0 50 BDAA O=C(O)C1CCN(C(=O)c2ccc(O)cc2)CC1 19396677 XWPJFXVGCLQFTN-UHFFFAOYSA-N 249.266 1.329 0 50 BDAA O=C(N[C@H]1C[C@H](C(=O)O)C1)OCc1ccccc1 101137768 OBTCPLYMKZBZTO-PHIMTYICSA-N 249.266 1.776 0 50 BDAA CCn1cc(C(=O)O)c(=O)c2ccccc21 1459498 ZSEJADLCFCHIGX-UHFFFAOYSA-N 217.224 1.720 0 50 BDAA in-vitro Cc1ccccc1[C@@H]1NCC[C@@H]1C(=O)O 4234473 LIARDSWUOXKMRC-QWRGUYRKSA-N 205.257 1.730 0 50 BDAA in-vitro CCC(=O)Nc1ccc(C(=O)NC)cc1 8424197 NXQZRBYGFLDMBT-UHFFFAOYSA-N 206.245 1.395 0 50 BDAA O=C(O)[C@@H]1CCC[C@@H]1c1nc(S)n[nH]1 1857783681 QFECNDTUZLQGTB-CRCLSJGQSA-N 213.262 1.062 0 50 BDAA COc1cccc(N2N=C([C@H](C)OC)CC2=O)n1 899351822 SJPXSNCORNPICH-QMMMGPOBSA-N 249.270 1.218 0 50 BDAA C[C@@H]1c2c[nH]nc2CC[C@@H]1C(=O)NC1CCC1 906610451 MYJQLHJFEYRKJB-WPRPVWTQSA-N 233.315 1.744 0 50 BDAA NNc1ccc(Br)cc1F 88605 UOTCQCOHAXZNMA-UHFFFAOYSA-N 205.030 1.874 0 50 BDAA in-vitro O=C(OCc1ccccc1)N1CCCNCC1 403331 BXDQJVDEALOIQW-UHFFFAOYSA-N 234.299 1.619 0 50 BDAA Cc1nnc2ccc(N3CCCCC3)nn12 434785 OKUUFOYWFBRJMV-UHFFFAOYSA-N 217.276 1.423 0 50 BDAA COc1ccccc1N(CC(=O)O)C(C)=O 2532616 NNUCDVUQCZFRAW-UHFFFAOYSA-N 223.228 1.133 0 50 BDAA CCn1cc(N)c(C(=O)NC2CCCC2)n1 2538871 DUYYUSBQLFBCIF-UHFFFAOYSA-N 222.292 1.158 0 50 BDAA COc1cc(-c2cccnc2OC)c(=N)[nH]c1C 2356147997 BSQGZXUERRWKQM-UHFFFAOYSA-N 245.282 1.882 0 50 BDAA OCCNCCOc1ccccc1Cl 2932970 TWIGJYYYALXSDM-UHFFFAOYSA-N 215.680 1.301 0 50 BDAA O=C(O)CC(Cl)(Cl)CC(=O)O 3074796 OJIQJZOQCIWIGQ-UHFFFAOYSA-N 201.005 1.110 0 50 BDAA O=C1CC[C@H](C(=O)Nc2ccccc2Cl)N1 6658321 MCXPRYBSZGQJRU-SECBINFHSA-N 238.674 1.557 0 50 BDAA Cc1[nH]c2ncnn2c(=O)c1CCC(C)C 8772770 DMHBSUWEIZDCPV-UHFFFAOYSA-N 220.276 1.315 0 50 BDAA CCc1cc(N2C[C@@H](F)C[C@H]2CO)nc(C)n1 344129782 OSVKVWODQBPOLB-ONGXEEELSA-N 239.294 1.257 0 50 BDAA CC1(C)NCC[C@@H]1NCCCOc1cccnc1 67908286 BPXOUVZIMJSDIL-ZDUSSCGKSA-N 249.358 1.581 0 50 BDAA O=c1nc(Nc2ncccn2)[nH]c2ccsc12 65363918 QQHRZRPKNICDCC-UHFFFAOYSA-N 245.267 1.518 0 50 BDAA Nc1cnc(-n2cnc3ccccc32)cn1 65410468 GZHDLZGAELUKFT-UHFFFAOYSA-N 211.228 1.398 0 50 BDAA COCc1nc(C2CC2)nn1-c1ncccc1C 65434258 SRGFZOQKWCWQPC-UHFFFAOYSA-N 244.298 1.995 0 50 BDAA COc1ccc(C(=O)[C@@H]2CCCNC2)c(OC)c1 36172022 INMKQWNQGRTRHE-SNVBAGLBSA-N 249.310 1.886 0 50 BDAA COC(=O)CCc1ccc2c(c1)CCNC2 257945551 CAVGGFLBRXFNFB-UHFFFAOYSA-N 219.284 1.438 0 50 BDAA Cc1cc2ncnn2cc1Br 38538073 UCQVGCGVFICPEY-UHFFFAOYSA-N 212.050 1.800 0 50 BDAA in-vitro COC1(C)CN(C(=O)C(C)(C)C(F)F)C1 336058476 FXUUQQGPYHBWAU-UHFFFAOYSA-N 221.247 1.525 0 50 BDAA CCO[C@H]1CN(C2Cc3ccccc3C2)C[C@@H]1O 218863224 MJHKGEGMEOACGK-GJZGRUSLSA-N 247.338 1.235 0 50 BDAA Cc1n[nH]c(C)c1CCN(C)C(=O)c1cn[nH]c1 215397237 RJQGQOWGSNMHAU-UHFFFAOYSA-N 247.302 1.064 0 50 BDAA CCc1cc(NC(=O)[C@H](C)COC)nc(C)n1 174215809 DTCRYSBZJACIME-MRVPVSSYSA-N 237.303 1.568 0 50 BDAA COC(=O)c1ccnc(-c2cc[nH]n2)c1 46018856 MREJAXBKKYLGBF-UHFFFAOYSA-N 203.201 1.258 0 50 BDAA O[C@@H]1COc2cc(Br)ccc21 87015875 ZMWRKNZWBKCAPA-SSDOTTSWSA-N 215.046 1.875 0 50 BDAA O=C(c1cccs1)N1CCO[C@H](CF)C1 335216221 QCYKZASYEJMQCD-MRVPVSSYSA-N 229.276 1.559 0 50 BDAA C[C@@H]1CCN(Cc2ncc[nH]2)CC1(F)F 335291978 LQJLANFSKDHDLX-MRVPVSSYSA-N 215.247 1.887 0 50 BDAA CC[C@@H](C[C@@H](C)CO)NC(=O)CC(C)(F)F 239352045 AAXNDAVRBLZDEY-BDAKNGLRSA-N 237.290 1.945 0 50 BDAA CSC[C@@H]1CC2(CCNCC2)CO1 44076370 CQESTZGPIRSWTO-VIFPVBQESA-N 201.335 1.508 0 50 BDAA COC(=O)c1cccc(-c2noc(C)n2)c1 42684347 IVFSZJJJGABDMJ-UHFFFAOYSA-N 218.212 1.832 0 50 BDAA COC(=O)N[C@@]12C=C[C@@H](O)C=C1CCC2 45069425 PSKYZYSTCDEBIV-KOLCDFICSA-N 209.245 1.122 0 50 BDAA COC[C@]1(SC)C(=O)N(C)c2ccccc21 252505742 VTJHLXKVMVPKJD-GFCCVEGCSA-N 237.324 1.868 0 50 BDAA CCOCC1(CNC(=O)[C@H]2CCOC2)CCC1 534637107 QFXRKJFFFTYQLA-NSHDSACASA-N 241.331 1.346 0 50 BDAA Cc1nc(-c2cnc(C(C)C)nc2)n(CCO)n1 828778380 MGZWCPNKLXPUGS-UHFFFAOYSA-N 247.302 1.159 0 50 BDAA CCN(Cc1ccoc1)c1nnnn1C1CC1 1332958981 UJZYVXMKCFXZNB-UHFFFAOYSA-N 233.275 1.628 0 50 BDAA Cc1nc(NC[C@@H](O)CN(C)C)ccc1Cl 670441140 MDLFKUYUJOIALW-SECBINFHSA-N 243.738 1.378 0 50 BDAA C=CC(=O)N1C[C@@H](C)O[C@](C)(C(F)F)C1 698789955 YDMGGXONDNYRPH-XCBNKYQSSA-N 219.231 1.444 0 50 BDAA C[C@H](NC(=O)c1cn[nH]c1)C(C)(F)F 306790026 UWHBMFCFHDJTTN-YFKPBYRVSA-N 203.192 1.183 0 50 BDAA Cc1nn(C)cc1NC(=O)c1cnn(C(C)C)c1 787024167 CVOIPXWLFKAPIA-UHFFFAOYSA-N 247.302 1.758 0 50 BDAA Cc1cnc(CN[C@]23CCC[C@H]2NCC3)nc1 1579823147 AVRZWEXIGIJBMA-YPMHNXCESA-N 232.331 1.159 0 50 BDAA O=Cc1cnc2c(Br)cccn12 84423477 UPVVPSKLFGVMEI-UHFFFAOYSA-N 225.045 1.909 0 50 BDAA in-vitro CC(C)c1cc(NCC(=O)N2CCCC2)ncn1 95380682 HPIDBUYQPTWPCJ-UHFFFAOYSA-N 248.330 1.634 0 50 BDAA O=c1nc[nH]c2cc(OC(F)(F)F)ccc12 199804527 FYRMBJHYCWXLKD-UHFFFAOYSA-N 230.145 1.822 0 50 BDAA in-vitro CCC(=O)N[C@@H](CO)c1csc(C(C)C)n1 585138238 XMWLJKXBHIONTC-QMMMGPOBSA-N 242.344 1.826 0 50 BDAA CN(CCCO)C[C@@H]1C[C@@H]2C=C[C@H]1CC2 585116901 LVKRXOHFVYBRHA-AGIUHOORSA-N 209.333 1.903 0 50 BDAA CC(=O)N1CCC(c2ocnc2C(=O)O)CC1 1875291647 HDXMATXDCHSHEZ-UHFFFAOYSA-N 238.243 1.099 0 50 BDAA O=C(O)[C@@]1(Cc2cscn2)C[C@H]2CC[C@@H]1N2 1800411481 KNAYSBHJCUJWSP-POZPLHJXSA-N 238.312 1.281 0 50 BDAA Cc1ncc(CN(CCO)Cc2ccoc2)[nH]1 1704312289 OQPGIJNGCHXBOM-UHFFFAOYSA-N 235.287 1.306 0 50 BDAA CC[C@H]1CCC[C@@H](C)N1Cc1nnn(C)n1 722670632 TXTJEYRPCWGUCD-ZJUUUORDSA-N 223.324 1.363 0 50 BDAA Cc1cc(NC(=O)[C@H]2CCOC2)nc(C)n1 637730552 GLGUMMGCDRBBCR-VIFPVBQESA-N 221.260 1.068 0 50 BDAA COc1ccc2cc(C(=O)O)nnc2c1 12505609 OQKNTWCKGQSTOC-UHFFFAOYSA-N 204.185 1.337 0 50 BDAA in-vitro CC(=O)Nc1ccccc1CN(C)C[C@@H](C)O 130807073 WPBWOAQPUBRWDO-SNVBAGLBSA-N 236.315 1.458 0 50 BDAA C[C@H]1CN(C[C@H](O)COC(C)(C)C)C[C@@H](C)O1 20726004 FDYNXVJAZKQTGN-TUAOUCFPSA-N 245.363 1.272 0 50 BDAA Oc1cnccc1I 21988285 HKFQSXPNVJVXTO-UHFFFAOYSA-N 220.997 1.392 0 50 BDAA in-vitro COCc1ccc([C@H]2CCCN2C(N)=O)o1 163849712 SXJBAUNAYYUAKG-SECBINFHSA-N 224.260 1.642 0 50 BDAA O=C(O)c1cccnc1Br 151254 MMWNKXIFVYQOTK-UHFFFAOYSA-N 202.007 1.542 0 50 BDAA in-vitro O=C(c1ccccc1F)N1CCOCC1 139702 OIDNOKLCLGRXCW-UHFFFAOYSA-N 209.220 1.298 0 50 BDAA in-vitro CC(=O)c1cccc(OCC(=O)N(C)C)c1 19517889 IOABPQYQHMAXJL-UHFFFAOYSA-N 221.256 1.356 0 50 BDAA in-vitro C[C@@](O)(C(=O)N1CCCC1)c1ccc(F)cc1 929116688 VSQIVARVCSBVGG-ZDUSSCGKSA-N 237.274 1.656 0 50 BDAA COc1cc(C(=O)O)ccc1OC(F)(F)CN 1857784161 HYXPLAWHRDCJTI-UHFFFAOYSA-N 247.197 1.324 0 50 BDAA C=CC(=O)N[C@H]1CCCc2c1cnn2CC 952888299 STUITOYXKQPLLF-JTQLQIEISA-N 219.288 1.583 0 50 BDAA C[C@@H](N=c1[nH]nc(-c2ccncc2)[nH]1)C1CC1 1875275374 DUGMMSSQOHGOMN-MRVPVSSYSA-N 229.287 1.499 0 50 BDAA O=S1(=O)CCCN(Cc2ccccc2)CC1 334467444 WJTFYFLPNQLMJS-UHFFFAOYSA-N 239.340 1.307 0 50 BDAA CC(C)(CN)NC(=O)C1CC2(CCC2)C1 335374535 GZGXKQZKPGKFJC-UHFFFAOYSA-N 210.321 1.420 0 50 BDAA O[C@H]1C[C@@H]2CN(C[C@H](O)c3ccccc3)C[C@@H]2C1 1775980910 LBNBOFMGNWMMSG-YJNKXOJESA-N 247.338 1.423 0 50 BDAA CCCOC(=O)c1ccc2c(c1)C(=O)NCCO2 924295537 YTVOVJMXPIVEKY-UHFFFAOYSA-N 249.266 1.376 0 50 BDAA CC(C)=CCC[C@@H](C)CCNC[C@@H](O)CO 2291920 UDCNTWBKSIGAJC-CHWSQXEVSA-N 229.364 1.702 0 50 BDAA O=C(O)C(F)(Br)Br 4329292 NWIYDZBYJAJLNC-UHFFFAOYSA-N 235.834 1.484 0 50 BDAA Cc1nc(N2CCCC2)ncc1C(=O)O 6767768 CHWCHEHLZAWFMC-UHFFFAOYSA-N 207.233 1.083 0 50 BDAA CC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1C[C@H](O)C2 100008099 SEGZJJSZYOEABC-MYJAWHEDSA-N 227.304 1.909 0 50 BDAA NC1=Nn2c(nnc2-c2cccs2)SC1 8400954 ASBBOCYZJJJNKB-UHFFFAOYSA-N 237.313 1.233 0 50 BDAA N[C@@](CC(=O)O)(c1ccccc1)C(F)(F)F 309025546 WJZLOLNEQCPKAS-VIFPVBQESA-N 233.189 1.878 0 50 BDAA CC1=NNC(=O)[C@@H]1CCc1ccncc1 100706900 AXFHCPJIXRLUCI-SNVBAGLBSA-N 203.245 1.136 0 50 BDAA C[C@@H](N)COc1ccc(Cl)c(C(=O)O)n1 2325799688 PXLKCPRFFLQVDX-RXMQYKEDSA-N 230.651 1.159 0 50 BDAA C[C@@H](Oc1ccccc1-c1ccn[nH]1)C(=O)O 32573310 GOUMWNXUVSWXRU-MRVPVSSYSA-N 232.239 1.929 0 50 BDAA CCOC(=O)c1c[nH]c(=O)c(Br)c1 4419600 NTQHDRQVVANNHZ-UHFFFAOYSA-N 246.060 1.314 0 50 BDAA CC(C)(C)c1noc([C@]2(C)CCC(=O)NC2)n1 281839214 LGZLXRWLDXIZIA-GFCCVEGCSA-N 237.303 1.535 0 50 BDAA O=C1c2ccccc2C[C@@H]1CN1CCOCC1 34146701 HPGXJGKXCHIGCA-GFCCVEGCSA-N 231.295 1.374 0 50 BDAA C[C@H]1CSCCN1C(=O)COC(F)F 334170510 BDLXWSDPMVFAPJ-LURJTMIESA-N 225.260 1.190 0 50 BDAA CN(CC1CCNCC1)C1C[C@@H]2CC[C@H](C1)N2 334546609 LHNQYPCQGYAMAT-PBWFPOADSA-N 237.391 1.201 0 50 BDAA C[C@H](N)[C@@H](C)NC(=O)Nc1cncc(F)c1 335179675 XLKAMVQUUGBZAE-NKWVEPMBSA-N 226.255 1.078 0 50 BDAA CC(C)n1cccc1C(=O)NCCc1ncc[nH]1 161420093 YPPZYIPCBDFQRY-UHFFFAOYSA-N 246.314 1.765 0 50 BDAA CC(C)NC(=O)COc1ccc(F)cc1C=O 232641435 CQYBLBIWDLFLJI-UHFFFAOYSA-N 239.246 1.542 0 50 BDAA CC(=O)N1C[C@@H](CO)Cc2ccccc21 616672541 QICWVUQCFBRFCK-JTQLQIEISA-N 205.257 1.204 0 50 BDAA CC(C)(C)OC(=O)CC12CC(C(=O)O)(C1)C2 238790011 KRVGWJDDWNGIED-UHFFFAOYSA-N 226.272 1.973 0 50 BDAA CCC(C)(C)C(=O)N1CC[C@@H](c2nc[nH]n2)C1 332405224 LNXGYSUFTOUURX-SECBINFHSA-N 236.319 1.557 0 50 BDAA CC(C)Nc1ncccc1C(=O)N1CC[C@H](N)C1 236756944 HLCQQTJJDYOOIZ-JTQLQIEISA-N 248.330 1.075 0 50 BDAA COCc1nc2cc(N)cc(C(=O)O)c2n1C 299772465 YROGCAJMVLNHJV-UHFFFAOYSA-N 235.243 1.000 0 50 BDAA NCC[C@H]1CN(CCCC(F)(F)F)CCO1 687747139 VLHNJBQQKMSQEU-VIFPVBQESA-N 240.269 1.379 0 50 BDAA COCCNC(=O)Nc1ccc(C)cc1 1714184 OMBKFUXHTDGNLU-UHFFFAOYSA-N 208.261 1.763 0 50 BDAA CC(C)(C)OC(=O)N1CCCCC12CNC2 72194292 MYPWDUFYPPMTKQ-UHFFFAOYSA-N 226.320 1.749 0 50 BDAA in-vitro NC(=O)c1cccc(OC[C@H]2CCCO2)c1 78552591 ZTEZVESEEPKYCC-LLVKDONJSA-N 221.256 1.343 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CC[C@H]2CCN[C@H]2C1 83050242 WWVFPVXAOTXXOG-ZJUUUORDSA-N 226.320 1.605 0 50 BDAA in-vitro Cc1cc(N2C[C@H](C)[C@@H](C)C2)n2ncnc2n1 301427995 HSZJUMIGOXYWHD-IUCAKERBSA-N 231.303 1.525 0 50 BDAA N=C1NC(=O)O[C@]12CCc1ccccc12 170620279 YFDXZUWDIRWEFK-NSHDSACASA-N 202.213 1.545 0 50 BDAA in-vitro c1cnc2ncnc(N[C@H]3CCOC3)c2c1 188886973 MYXBMWQJWXCUBY-QMMMGPOBSA-N 216.244 1.226 0 50 BDAA COC[C@@H]1CN(c2ccncc2C)CCO1 192623732 OAKSITFKFRYUGY-NSHDSACASA-N 222.288 1.242 0 50 BDAA NC1(C(=O)OCc2ccccc2)CCC1 39086903 DYNGVWGYZMKMPE-UHFFFAOYSA-N 205.257 1.611 0 50 BDAA in-vitro O[C@@H](COc1ccccc1)Cn1ccnc1 294794 DSFOAKHPYWESFX-LLVKDONJSA-N 218.256 1.323 0 50 BDAA CN(C[C@@H]1CCCO1)C1CSCCSC1 1506414200 WQTXPONDBUWQBT-NSHDSACASA-N 247.429 1.946 0 50 BDAA Cc1cc(C)nc(CN(C)c2cncc(N)n2)c1 1857676436 NWNYWKILZIQBBC-UHFFFAOYSA-N 243.314 1.707 0 50 BDAA c1ccc(-n2cccn2)c(CN[C@H]2CCOC2)c1 109431289 SJUXGDRFFDBGRT-ZDUSSCGKSA-N 243.310 1.751 0 50 BDAA COC(=O)c1cc(Br)ncc1O 230571829 ULFRHKCPMNCMPU-UHFFFAOYSA-N 232.033 1.336 0 50 BDAA in-vitro O=C(O)[C@@H]1Cc2cc(Br)cnc2C1 238634650 HRTOINWFTUWXRA-ZCFIWIBFSA-N 242.072 1.644 0 50 BDAA C[C@@H]1CCN(Cc2ccccc2)C[C@H]1N 238855995 UMKXOVBYIBQJBM-DGCLKSJQSA-N 204.317 1.856 0 50 BDAA in-vitro NCCC(=O)Nc1cc(F)ccc1F 19093310 LQZLYYXWSLUVBP-UHFFFAOYSA-N 200.188 1.252 0 50 BDAA in-vitro COc1ccnc(NC[C@@H]2CCCO2)n1 162293329 FSBXZNYQUIZVGP-QMMMGPOBSA-N 209.249 1.076 0 50 BDAA CC(C)CS(=O)(=O)c1cccc(N)c1 22200159 SGOHLPBQTVWFSB-UHFFFAOYSA-N 213.302 1.699 0 50 BDAA in-vitro CC[C@](C)(CC(=O)O)NC(=O)[C@H]1C[C@@H]1C 123799413 RQWZKMWZZVGNCL-DKCNOQQISA-N 213.277 1.402 0 50 BDAA C[C@H]1CN(C[C@H]2CCCCN2)C[C@@H](C)O1 19505433 SKVPDLVFYFCTFR-GRYCIOLGSA-N 212.337 1.238 0 50 BDAA CCOC(=O)c1cc(=O)c2ccccc2o1 116220 CJVFJZNWXDFXHF-UHFFFAOYSA-N 218.208 1.970 0 50 BDAA in-vitro Cn1ccnc1[C@@H](O)c1ccc(F)cc1 15635386 KJCSIXINJKNLAE-JTQLQIEISA-N 206.220 1.641 0 50 BDAA in-vitro O=C1Nc2ccccc2CN1C1CCNCC1 34613928 KSTFHYBYFDYWSD-UHFFFAOYSA-N 231.299 1.786 0 50 BDAA in-vitro OCC[C@@H]1CCC[C@@H]1Nc1nccn2cncc12 893283243 QUXNYHKJKJZVEA-QWRGUYRKSA-N 246.314 1.692 0 50 BDAA COC(=O)[C@@H]1CC[C@](C)(C(=O)OC)C1(C)C 160446 JTQKJWYDOXYYBH-QPUJVOFHSA-N 228.288 1.775 0 50 BDAA biogenic,in-vitro c1ccc2c(c1)C[C@H](C1CCNCC1)O2 2553934 KDBAMHHAMQBFCQ-CYBMUJFWSA-N 203.285 1.990 0 50 BDAA Cc1nc2sc3c(c2c(=N)n1N)CCCC3 4200206 QBNDSOGYMBFNTN-UHFFFAOYSA-N 234.328 1.478 0 50 BDAA O=C(O)[C@H]1C[C@H](NCc2ccccc2)C1 100449921 AEZROTIRNKHKAU-PHIMTYICSA-N 205.257 1.639 0 50 BDAA COc1cc(C)nc(N[C@@H](C)c2nnc[nH]2)n1 226500410 SILSOFCMNVKSDD-ZETCQYMHSA-N 234.263 1.085 0 50 BDAA Cc1ccc(-n2cc(C(C)(C)O)nn2)cc1 1424856 XEHCUHAOGWXUKZ-UHFFFAOYSA-N 217.272 1.803 0 50 BDAA COC(=O)[C@H]1C(=O)CC(=O)C[C@@H]1c1ccccc1 100096777 AUZLBHFNOOBPJL-DGCLKSJQSA-N 246.262 1.491 0 50 BDAA CC(C)(C)OC(=O)Nc1ccc(C=O)nn1 307364982 JAAJQSRKDONZOI-UHFFFAOYSA-N 223.232 1.636 0 50 BDAA in-vitro COC[C@@H](C)Oc1cc(C)ccc1CN 69734855 PJEIIEALXLFSSG-SNVBAGLBSA-N 209.289 1.867 0 50 BDAA O[C@H]1CO[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2C1 34558031 JOJFKAZEBRNCFB-YVECIDJPSA-N 236.267 1.250 0 50 BDAA in-vitro CSc1ncc(C(=O)NCc2ccco2)cn1 2875324 OSCDXFLKCSYWOE-UHFFFAOYSA-N 249.295 1.722 0 50 BDAA N[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1F 71654962 AVWBDFXDXCRQCS-WDEREUQCSA-N 238.262 1.304 0 50 BDAA CC(=O)Nc1cc(C)cc(OCCO)c1 446577292 UDWJPDXNOLQKJY-UHFFFAOYSA-N 209.245 1.325 0 50 BDAA CC(C)(C)CN1CCC[C@@]2(CCNC2)C1=O 72152710 QCVJFCWSLBWABF-ZDUSSCGKSA-N 224.348 1.635 0 50 BDAA CCOC(=O)c1cnc(SC)nc1COC 229018892 SFXYRDRGCLASJD-UHFFFAOYSA-N 242.300 1.522 0 50 BDAA O=C(CCCc1cn[nH]c1)N[C@@H]1C[C@@H]2OCC[C@@H]21 223551441 CFJTYUAYLFZSMG-UTUOFQBUSA-N 249.314 1.026 0 50 BDAA Nc1ncc(CNC2CCCCC2)cn1 46085285 TVARARLHDACCKG-UHFFFAOYSA-N 206.293 1.481 0 50 BDAA O=C(NNc1ccncc1)c1ccncc1 180443771 OTGOHDZACIXLOE-UHFFFAOYSA-N 214.228 1.234 0 50 BDAA CCN1CCC[C@@H]1CNCc1ccccn1 95223304 KEWZRWGYHXXRLK-CYBMUJFWSA-N 219.332 1.656 0 50 BDAA O=C(NCc1cnc2c(c1)CCC2)[C@@H]1CC12CC2 426438526 DKFMAZYCIDHXRU-LBPRGKRZSA-N 242.322 1.987 0 50 BDAA CC(=O)C[C@@H](C(C)=O)C(=O)OC(C)(C)C 238112698 CHAMKNSLGLXNAG-VIFPVBQESA-N 214.261 1.512 0 50 BDAA Nc1ncc(C(=O)[C@H]2CCCOC2)s1 950757203 GXWBBMPHNDKTRT-LURJTMIESA-N 212.274 1.335 0 50 BDAA CCOC(=O)c1onc(N)c1Br 259713212 OZMVCELCMNGSQB-UHFFFAOYSA-N 235.037 1.196 0 50 BDAA O=c1[nH]ccc2c1CCN(Cc1ccccc1)C2 44136871 RGSOMLGEDNNJIO-UHFFFAOYSA-N 240.306 1.933 0 50 BDAA in-vitro Cn1ccnc1CN(C[C@@H]1CCCOC1)C1CC1 244873103 WKBSNKGZOMZBKX-LBPRGKRZSA-N 249.358 1.811 0 50 BDAA O=C(COc1ccccc1F)N1CCOCC1 2813961 FJBYPMILZFWCTA-UHFFFAOYSA-N 239.246 1.063 0 50 BDAA CCOC(=O)c1ccc(C(F)(F)F)nn1 64034049 BLOPWFFYYJNVNZ-UHFFFAOYSA-N 220.150 1.672 0 50 BDAA in-vitro COCC[C@H](C)OC(=O)C[C@@H](CN)CC(C)C 408525582 FFTRIEHDSZEOHF-RYUDHWBXSA-N 245.363 1.966 0 50 BDAA Cc1nnc2sc(C(=O)O)c(N)c2c1C 220914477 GYQFDZJEBMHAOK-UHFFFAOYSA-N 223.257 1.589 0 50 BDAA COC1(C)CN(c2ccc(Cl)nn2)C1 306768368 PQFQEORTILVJAQ-UHFFFAOYSA-N 213.668 1.355 0 50 BDAA CN1C[C@@H](c2nc([C@@H]3CC3(C)C)no2)CC1=O 273646124 CRFWAKBIVZADSW-YUMQZZPRSA-N 235.287 1.529 0 50 BDAA CO[C@@H]1C[C@@H](c2ncc[nH]2)N(Cc2ccon2)C1 643855783 KHISVCZRAJJODY-MNOVXSKESA-N 248.286 1.360 0 50 BDAA C=CC(=O)N[C@@H]1CC[C@H](OC(F)F)C1 585122710 NCLUFCSBTCIWSE-RQJHMYQMSA-N 205.204 1.449 0 50 BDAA Cc1ccccc1OCC(=O)NC[C@H]1CCCO1 362625 SUDKILXAJJXUQS-GFCCVEGCSA-N 249.310 1.669 0 50 BDAA Cc1n[nH]c(C)c1CCCNC(=O)c1cn[nH]c1 216212100 FMJSLGRMNQOHND-UHFFFAOYSA-N 247.302 1.112 0 50 BDAA CN1CC[C@H](Cn2ccnc2-c2cccnc2)C1 1875249426 RVPAWGOCTCOUTO-LBPRGKRZSA-N 242.326 1.897 0 50 BDAA C[C@@H]1CCCN1C(=O)c1cc2n(n1)CCCC2 336220217 DDHUICFUQKBETP-SNVBAGLBSA-N 233.315 1.844 0 50 BDAA Nc1nc(Cl)nc(C(F)(F)C(F)(F)F)n1 159276020 ZUWIJHUZGHFZFM-UHFFFAOYSA-N 248.542 1.761 0 50 BDAA in-vitro CCOC(=O)c1sc(C)c2c(=O)[nH]cnc12 16667075 QTEVXQPTSXEHKQ-UHFFFAOYSA-N 238.268 1.470 0 50 BDAA COc1ccc(-c2n[nH]cc2C=O)cc1OC 17878161 MVOHBLRFSWSWBD-UHFFFAOYSA-N 232.239 1.906 0 50 BDAA CC(=O)Nc1cccc(OCC(=O)O)c1 1670519 ANQDHBLMWSDQBV-UHFFFAOYSA-N 209.201 1.108 0 50 BDAA in-vitro O=C1Nc2ccccc2[C@]2(C[C@H]3C[C@H]2CN3)O1 1875302875 KRHOLEUNDZGXPL-IGJMFERPSA-N 230.267 1.826 0 50 BDAA C=CC(=O)N[C@H](C)c1cn(-c2ccccc2)nn1 1875366639 GBXLVVDFCUSISY-SNVBAGLBSA-N 242.282 1.631 0 50 BDAA CC(C)(C)OC(=O)N1CCC=C(C(=O)O)C1 38529091 KKHQYUPHBPYITH-UHFFFAOYSA-N 227.260 1.638 0 50 BDAA in-vitro Cc1cc(C)nc(CN2CCC(CN)CC2)n1 534655027 BZRSRHSPIGBYMN-UHFFFAOYSA-N 234.347 1.264 0 50 BDAA O=C(CCc1ccncc1)N1CCC[C@@H](O)CC1 332389365 WORNLSHBWMBEPO-CYBMUJFWSA-N 248.326 1.388 0 50 BDAA O=c1ccc(F)cn1CC[C@H]1CCOC1 334958464 VTSWYYLOJMXCIX-VIFPVBQESA-N 211.236 1.414 0 50 BDAA C[C@@H](CNC(=O)N1CCCC1)C(F)(F)F 336081010 YMNFYEPSJINCDQ-ZETCQYMHSA-N 224.226 1.990 0 50 BDAA Cn1[nH]c(-c2cc(F)cc3cccnc23)nc1=O 2100557038 XCUQSPADACAXHW-UHFFFAOYSA-N 244.229 1.463 0 50 BDAA COc1cc(N=c2cncc[nH]2)cc(OC)c1 612859194 VCQWRRQQUFKPBA-UHFFFAOYSA-N 231.255 1.659 0 50 BDAA Cc1nc([C@@H](C)N[C@H]2CCC[C@H]3C[C@H]32)n[nH]1 894774748 WNAZYNKTBYHFMX-DQDDRIPDSA-N 220.320 1.952 0 50 BDAA C[C@@H](NC(=O)N1CCN(C)CC1)c1ccccc1 242748324 DGEIZXMGUVXGHM-GFCCVEGCSA-N 247.342 1.705 0 50 BDAA COC(=O)c1ccc2c(O)[nH]c(=S)nc2c1 256723 UYUCNRQZWVZMSA-UHFFFAOYSA-N 236.252 1.785 0 50 BDAA COC(=O)COc1ccc2ccc(=O)oc2c1 443450 UYDZWFSXXOLEBB-UHFFFAOYSA-N 234.207 1.345 0 50 BDAA biogenic CCOC(=O)C(=O)c1ccc(C)c(F)c1 2245446 VUTUZFBEEDJHDS-UHFFFAOYSA-N 210.204 1.880 0 50 BDAA CC[C@@H](Oc1ccc(OC)cc1)C(=O)O 2387554 AQYSEMOXZAZTII-SNVBAGLBSA-N 210.229 1.937 0 50 BDAA COC(=O)C(C)(C)NC(=O)c1ccccc1 4359602 TYBIXYNNTSJTGP-UHFFFAOYSA-N 221.256 1.368 0 50 BDAA COc1ccc(N(C)C(=O)c2cnsn2)cc1 6379236 PNUWRIMNGRTIFX-UHFFFAOYSA-N 249.295 1.823 0 50 BDAA Cc1ccnc(SCC(=O)NC2CC2)n1 6699682 UMISABIVQINRAC-UHFFFAOYSA-N 223.301 1.156 0 50 BDAA Cc1nc(-c2ccncc2)ncc1[C@@H](C)N 54962612 WXDZIZHKEDYNPU-MRVPVSSYSA-N 214.272 1.867 0 50 BDAA C1CC[C@H](Cc2nc([C@@H]3CCOC3)no2)OC1 118973900 VOGNGRMCFHXQCL-NXEZZACHSA-N 238.287 1.685 0 50 BDAA c1ccc2sc(Cn3cnnc3)nc2c1 65494078 PUGFYIRPCQRNMK-UHFFFAOYSA-N 216.269 1.936 0 50 BDAA O=C1N(c2cncc(F)c2)C(O)=NC12CCC2 328595253 PCNMXNKEHIKASP-UHFFFAOYSA-N 235.218 1.404 0 50 BDAA O=C(O)c1cccc2c1OC(F)(F)O2 2382130 ZGAQVJDFFVTWJK-UHFFFAOYSA-N 202.112 1.706 0 50 BDAA biogenic,in-vitro CC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1C(=O)C2 34512853 XWIJVOQGKJHEAJ-JGVFFNPUSA-N 211.261 1.727 0 50 BDAA OCCCOc1cnn(Cc2ccccc2)c1 258642194 RZWNEZHWMXISPG-UHFFFAOYSA-N 232.283 1.693 0 50 BDAA CC(=O)N(C)C[C@@H]1CN(c2ccccc2)C(=O)O1 71784040 UXSIHHVRNDLTHB-GFCCVEGCSA-N 248.282 1.490 0 50 BDAA O=C1C[C@H](COC(=O)[C@H]2C[C@H]2c2ccco2)CN1 242302085 YPKGPMIQHIXBCQ-AEJSXWLSSA-N 249.266 1.062 0 50 BDAA C[C@@H](Cc1ccccc1)NNC[C@H](C)CN(C)C 71773090 AMWQKRZOKPAZHA-KBPBESRZSA-N 249.402 1.910 0 50 BDAA CCOC(=O)C(=O)c1cccc(F)c1C 43209620 RDDYQORCXOFUMY-UHFFFAOYSA-N 210.204 1.880 0 50 BDAA Cc1cc(N2C[C@@H](C(=O)O)C[C@@H](C)C2)ncn1 263204751 MVXPAKPUMPGKRX-SCZZXKLOSA-N 235.287 1.332 0 50 BDAA c1cc(C2CCNCC2)n2nccc2n1 82381594 MZDRPLOUIWPIOY-UHFFFAOYSA-N 202.261 1.196 0 50 BDAA CCOC(=O)c1cc2ccccc2nn1 138726698 PNBGALCIMPLCTA-UHFFFAOYSA-N 202.213 1.807 0 50 BDAA C[C@@H]1CC(=O)[C@@H]2[C@@H]1[C@H]1C=C[C@H]2C12OCCO2 253477804 HQYHVPJKYHTCFR-KJRVMOAMSA-N 220.268 1.387 0 50 BDAA COCCNC(=O)NOCc1ccc(F)cc1 183957602 LDKQZHRCFBLXNZ-UHFFFAOYSA-N 242.250 1.203 0 50 BDAA NC(=O)c1ccc(Cl)c(Br)n1 263623832 LCYCVCJIGWUHLZ-UHFFFAOYSA-N 235.468 1.596 0 50 BDAA CCOC(=O)c1nnn(-c2ccncc2)c1C 575372362 DOMSAGWJEBVAJG-UHFFFAOYSA-N 232.243 1.147 0 50 BDAA C[C@@H]1CN[C@@]2(CCN(C(=O)OC(C)(C)C)C2)C1 725256145 VDEHQPCRVXXZQR-GWCFXTLKSA-N 240.347 1.995 0 50 BDAA CC[C@H](C)Nc1nc(N)nc(Cl)c1N 911623168 BCPKNNBBVNNONV-BYPYZUCNSA-N 215.688 1.505 0 50 BDAA CC(C)(C)OC(=O)N[C@@H]1CNC[C@H](F)C1 72319627 ACHGEWOGBWGEEL-SFYZADRCSA-N 218.272 1.211 0 50 BDAA in-vitro CC[C@](C)(CCO)NCc1nccn1C 166037171 ZCEREFXDOPLKLR-LLVKDONJSA-N 211.309 1.061 0 50 BDAA CN(C)CCCCCc1nnc(S)o1 1772491166 LKRBVUOAORYEQJ-UHFFFAOYSA-N 215.322 1.633 0 50 BDAA CCOC(=O)C(=O)CC(=O)c1ccccc1F 100021214 GQXSEGQBHXMHFU-UHFFFAOYSA-N 238.214 1.531 0 50 BDAA in-vitro CNc1snc(C)c1C(=O)N1CCCCO1 189548293 QONMRCOEYVOMKI-UHFFFAOYSA-N 241.316 1.661 0 50 BDAA O=C([C@@H]1C[C@H]2C[C@H]2N1)N1CCc2ccccc21 647884928 MDKCAUMVHCIUBW-UTUOFQBUSA-N 228.295 1.326 0 50 BDAA CC(C)(C)OC(=O)N[C@H]1C[C@@]12CCNC2 39093680 MWTHZUMWDMOWQO-GZMMTYOYSA-N 212.293 1.263 0 50 BDAA in-vitro C[C@@H](NC(=O)C1CCCC1)c1nn(C)cc1O 1653244899 KIQNZMBBTFNESS-MRVPVSSYSA-N 237.303 1.493 0 50 BDAA CCCCNC(=O)C(=O)Nc1ccc(C)cc1 2898748 XKHOWDNKTFJTCW-UHFFFAOYSA-N 234.299 1.850 0 50 BDAA CC(=O)Nc1ccc(NC(=O)[C@@H]2CCOC2)cn1 1857723729 SSPOJDPVHBNJAB-SECBINFHSA-N 249.270 1.015 0 50 BDAA CN(C)c1nc(NCc2ccco2)ncc1F 1704312943 CAHNIZHATUUYQD-UHFFFAOYSA-N 236.250 1.887 0 50 BDAA O=C(NC1[C@H]2CNC[C@H]12)C1CCC(F)(F)CC1 216471428 LSUAZIPQJFPGCB-IUCAKERBSA-N 244.285 1.146 0 50 BDAA CCOC(=O)C(=O)Nc1ccc(F)c(F)c1 2930527 ISBOFYPSPACPEH-UHFFFAOYSA-N 229.182 1.466 0 50 BDAA in-vitro COCC(=O)Nc1ccc(Cl)c(N)c1 8732400 NBKYWFKVWBQTFN-UHFFFAOYSA-N 214.652 1.507 0 50 BDAA in-vitro CC(C)[C@@H]1CN(Cc2ccco2)CCN1 22926575 UILSPQACLBTYNB-LBPRGKRZSA-N 208.305 1.709 0 50 BDAA O=C(NCCCn1ccnc1)C1CCCCC1 5387773 AMJKGVRJRNQSOH-UHFFFAOYSA-N 235.331 1.970 0 50 BDAA COc1cccc(OC[C@H]2CCNC2)c1 14632418 LPKYNBRKPVLGDN-JTQLQIEISA-N 207.273 1.684 0 50 BDAA Cc1ccc(CN2CCc3nncn3CC2)cc1 14988600 WXGSNJJUBBVUQW-UHFFFAOYSA-N 242.326 1.645 0 50 BDAA NCc1nc(-c2ccccc2Cl)no1 4502269 AMZQOYAZUMRSPX-UHFFFAOYSA-N 209.636 1.849 0 50 BDAA in-vitro Cc1cc(C)cc(CN2CCNCC2=O)c1 14807682 HMCLXFSYZUIAPP-UHFFFAOYSA-N 218.300 1.235 0 50 BDAA in-vitro C=CC(=O)N1CCO[C@H](c2ccccc2F)C1 820436811 NDHACGPSGKOTET-LBPRGKRZSA-N 235.258 1.912 0 50 BDAA CCC(C)(C)C(=O)NS(=O)(=O)c1ccoc1 1875285708 WXGRMDHNZYOMMH-UHFFFAOYSA-N 245.300 1.521 0 50 BDAA CC(C)ONC(=O)[C@@H]1c2c[nH]nc2CC[C@@H]1C 880184424 FPMBXJRUVIIOSW-KWQFWETISA-N 237.303 1.532 0 50 BDAA CC(C)c1ccnc(NCCCn2ccnn2)n1 95362435 QSCGCCPMOWCJFX-UHFFFAOYSA-N 246.318 1.694 0 50 BDAA CCc1ncc(CN[C@H]2CCNC23CCC3)o1 923399688 RVFDLKYORYWXPU-NSHDSACASA-N 235.331 1.611 0 50 BDAA CCOC(=O)c1n[nH]cc1-c1ccncc1 114902714 BWKPFJYKKJBXRF-UHFFFAOYSA-N 217.228 1.648 0 50 BDAA O=C(O)CN1C(=O)c2cccc3cccc1c23 128288 CXOJEFXQICMXBG-UHFFFAOYSA-N 227.219 1.885 0 50 BDAA CCOC(=O)C1(C(=O)OCC)CCC(=O)CC1 158407 GDAVCKWOYPPSEU-UHFFFAOYSA-N 242.271 1.242 0 50 BDAA O=C(O)[C@]1(c2ccccc2)CC[C@H](O)C1 295335 OUJQRDINJYZZNS-CMPLNLGQSA-N 206.241 1.554 0 50 BDAA CC(=O)c1cc(CN2C(=O)CCC2=O)cs1 439407 AKIXTPNCIBVAGM-UHFFFAOYSA-N 237.280 1.600 0 50 BDAA CC(C)CCNC(=O)C(=O)Nc1nccs1 2943700 JSCOVTSHGXQFJM-UHFFFAOYSA-N 241.316 1.244 0 50 BDAA Nc1nc2cc(Cl)ccc2n1CCO 4747681 YRNNZCWZBPZKLK-UHFFFAOYSA-N 211.652 1.264 0 50 BDAA O=C(O)CSc1nnc(-c2ccccc2)[nH]1 6530212 NBGARSVWAUUWLK-UHFFFAOYSA-N 235.268 1.648 0 50 BDAA COC(=O)c1cccc(Nc2nncc(O)n2)c1 8997222 NDQBBVJXCXAPBX-UHFFFAOYSA-N 246.226 1.107 0 50 BDAA Nc1nc2ncc(-c3cccs3)c(N)n2n1 2559850 MLLCVGWKBTVXGO-UHFFFAOYSA-N 232.272 1.017 0 50 BDAA C[C@H](CN1CCOCC1)C(=O)c1ccccc1 23549870 FVCBSNWOFICROU-GFCCVEGCSA-N 233.311 1.838 0 50 BDAA Cc1nc[nH]c1-c1nncn1-c1ccccc1 67724681 PIJQCQKAEAECNH-UHFFFAOYSA-N 225.255 1.966 0 50 BDAA CCc1cccc2cc(C(N)=O)cnc12 62864117 NWMDUEBQHAONRR-UHFFFAOYSA-N 200.241 1.896 0 50 BDAA C[C@H]1CN(C2CCN(C)CC2)C[C@@H](C)O1 220420 DBPYSMQZAZRHAF-PHIMTYICSA-N 212.337 1.190 0 50 BDAA O=C(Cc1ccon1)N1CCCCCO1 329961479 SFDFHIUCFGEQCR-UHFFFAOYSA-N 210.233 1.161 0 50 BDAA CC[C@H](N)C1CN(C(=O)OC(C)(C)C)C1 214564160 IQABHQNNJFMISW-VIFPVBQESA-N 214.309 1.591 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@H](C(=O)O)C12CC2 258394749 ZCYJBIBLOQQPLZ-MRVPVSSYSA-N 241.287 1.861 0 50 BDAA O=C1NCCN1c1ccc(Br)cc1 8729870 IQYIOVFMXOWYEQ-UHFFFAOYSA-N 241.088 1.979 0 50 BDAA CC(C)[C@H]1CN(CCCC(=O)O)CCS1 174330537 VRRBDSPXSJUKDU-SNVBAGLBSA-N 231.361 1.925 0 50 BDAA C[C@@H]1COCC[C@H]1CNS(=O)(=O)C1(C)CC1 336274816 OHXJHIYDYPZIEA-ZJUUUORDSA-N 247.360 1.131 0 50 BDAA O=S(=O)(C1CC1)N1CC2(CCCCC2)C1 334364087 FWHKGJONVUUADN-UHFFFAOYSA-N 229.345 1.745 0 50 BDAA C[C@H](CN(C)C(=O)c1ccc(F)cn1)C(=O)O 228564843 ABFMGCAITGEPAS-SSDOTTSWSA-N 240.234 1.013 0 50 BDAA CS[C@@H](CO)[C@H](C)Nc1cnccn1 135302176 DDKJJBWULGXCNL-YUMQZZPRSA-N 213.306 1.001 0 50 BDAA Nc1cc(Cl)nn(-c2ccccc2)c1=O 98181153 NTWANLJJEPZCRO-UHFFFAOYSA-N 221.647 1.468 0 50 BDAA C[C@@]1(CNc2nccnc2C(=O)O)CCCO1 94812819 FNCQUZIEKYONTI-NSHDSACASA-N 237.259 1.156 0 50 BDAA ON1[C@H]2CCCC[C@H]2N(O)[C@@H]1c1ccc[nH]1 247417247 QOACQVXVYGUGDI-URLYPYJESA-N 223.276 1.721 0 50 BDAA CCC1(CNC(=O)c2cc(=O)cc(C)[nH]2)CCC1 534634900 VPSOBKCYNOOWJO-UHFFFAOYSA-N 248.326 1.993 0 50 BDAA COC(C)(C)C[C@H](C)NCc1cccnc1N 534661111 GQNVRGHOHOYKNT-JTQLQIEISA-N 237.347 1.957 0 50 BDAA CN1CC[C@@H](N2CC3(CC3)c3ccccc32)C1=O 185311038 CZTNCQGTGUIFRM-CYBMUJFWSA-N 242.322 1.769 0 50 BDAA CC1(C)O[C@H]1C(=O)OCc1ccccc1 214965515 DZAINUAQIPAVNX-JTQLQIEISA-N 206.241 1.907 0 50 BDAA Cc1ncc(CN2CCC([C@H](C)CO)CC2)cn1 584885053 KAOUEYZGVLWXMR-LLVKDONJSA-N 249.358 1.625 0 50 BDAA CC(C)(C)OC(=O)N1CCC[C@@]2(CNC2=O)C1 51943365 LNWMIRKPCFFSTI-GFCCVEGCSA-N 240.303 1.134 0 50 BDAA in-vitro O=C(OCc1ccccc1)N1C[C@@H]2[C@@H](CO)[C@@H]2C1 100058272 MLEVENZWZRZDLD-ITGUQSILSA-N 247.294 1.493 0 50 BDAA in-vitro CC(C)(C)OC(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2 100050846 UUHPKKKRSZBQIG-MYJAWHEDSA-N 226.320 1.794 0 50 BDAA in-vitro CC1CC(NC(=O)N[C@H]2CCC[C@@H]2CCO)C1 408384662 JNZBLHPDHJHGNB-RSJDFQLWSA-N 240.347 1.635 0 50 BDAA OC[C@@H](CC1CCC1)Nc1cnccn1 280139973 FBGAAMBMEOMXQI-SNVBAGLBSA-N 207.277 1.440 0 50 BDAA COc1ccccc1Cc1nnc2n1CCOC2 568256090 BRDHHQFYBAWSFJ-UHFFFAOYSA-N 245.282 1.408 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2CC[C@H]1[C@H]2N 101328802 KBFKGKCNVPZMHL-VGMNWLOBSA-N 212.293 1.343 0 50 BDAA in-vitro CCOC(=O)[C@H]1CNc2ccccc2O1 2015631 FGYXHLIMQKWPIL-SNVBAGLBSA-N 207.229 1.423 0 50 BDAA in-vitro C[C@H](NC(=O)CO[C@@H]1CCC[C@@H](C)C1)C(=O)O 237410831 VQEPAFVKPQSPLT-KXUCPTDWSA-N 243.303 1.171 0 50 BDAA C[C@@]1(NC(=O)CCc2ccccc2O)CCOC1 157003607 OFCUHPQDJSCWHN-CQSZACIVSA-N 249.310 1.620 0 50 BDAA Cc1ccccc1CC(=O)NC[C@H]1CCCO1 6742497 AUIYNSJJQYJXPN-CYBMUJFWSA-N 233.311 1.833 0 50 BDAA CN(C)CCN(C)C1Cc2ccccc2C1 19637629 NUGQKLMNGNMHSV-UHFFFAOYSA-N 218.344 1.647 0 50 BDAA Oc1cccc([C@@H](O)CNCc2ccncc2)c1 19797542 OPAWZAUQYPUFQR-AWEZNQCLSA-N 244.294 1.610 0 50 BDAA Cc1cccnc1[C@@H](C)NCCS(C)(=O)=O 1120475674 BEYMPORJEKPBGJ-SNVBAGLBSA-N 242.344 1.085 0 50 BDAA CCOC(=O)[C@H](CC)Sc1ncnn1C 127851730 DDMNRTGUJVVJDR-ZETCQYMHSA-N 229.305 1.249 0 50 BDAA Cc1cc(NC(=O)NCc2ncc[nH]2)on1 1875255461 COTFFIOZYYPIAG-UHFFFAOYSA-N 221.220 1.028 0 50 BDAA C=CC(=O)NCc1ccc(-c2nc[nH]n2)cc1 1875368370 MBWLVVHZMRLBRS-UHFFFAOYSA-N 228.255 1.274 0 50 BDAA C=CC(=O)Nc1ccc2[nH]c(C(N)=O)cc2c1 1776003449 QBMCEYACWRKECK-UHFFFAOYSA-N 229.239 1.391 0 50 BDAA O=C(Nc1cnncn1)c1ccc(F)cc1 1776002148 FEJHFGOKIUUSMB-UHFFFAOYSA-N 218.191 1.263 0 50 BDAA C[C@@H]1[C@H](O)CCCN1C(=O)CC(C)(F)F 335472539 HXGVXBQUGWSFAC-HTQZYQBOSA-N 221.247 1.404 0 50 BDAA CC(C)n1ccc(C(=O)N[C@H](C)c2nc[nH]n2)n1 330720917 BRHXKRHPEUNCEN-MRVPVSSYSA-N 248.290 1.073 0 50 BDAA CCN1CCN(c2nccs2)[C@@H](C)C1 685939475 ZKORRQVVLIEFCK-VIFPVBQESA-N 211.334 1.674 0 50 BDAA COC(=O)c1cc(Br)c[n+](C)c1 335014 FPVYJIRSSKHKLK-UHFFFAOYSA-N 231.069 1.060 0 50 BDAA CC[C@@H]1CCc2c(sc(N)c2C(N)=O)C1 259051 DDTYZCRSUWTPDY-ZCFIWIBFSA-N 224.329 1.944 0 50 BDAA in-vitro CC(C)[C@H](NCCC(=O)c1ccccc1)C(=O)O 2897755 QWWGBIFKIVUIQA-ZDUSSCGKSA-N 249.310 1.958 0 50 BDAA O=C1CC(=O)N(c2ccccc2)C(S)=N1 6581176 NPXACSUWYDROMZ-UHFFFAOYSA-N 220.253 1.236 0 50 BDAA CCn1ccc(C(=O)NCc2ccccc2F)n1 6700247 AYPOPBCQUFFVKX-UHFFFAOYSA-N 247.273 1.972 0 50 BDAA CSc1nc2ncc3c(n2n1)CCC3 57530970 BXHFMWINOLURKE-UHFFFAOYSA-N 206.274 1.335 0 50 BDAA Fc1ccc(CNCC2CCNCC2)cc1 10434631 CQULABRTQCKOHM-UHFFFAOYSA-N 222.307 1.915 0 50 BDAA Cc1nc[nH]c1CN(C)CCCc1cnn(C)c1 67851416 FKRIMBKMCKBRJP-UHFFFAOYSA-N 247.346 1.516 0 50 BDAA c1nc2cc3c(cc2[nH]1)Nc1nonc1N3 22204450 NAWSSQRLMWHNDR-UHFFFAOYSA-N 214.188 1.747 0 50 BDAA CCc1cnc(C)nc1N(C)CCc1cn[nH]c1 67894148 RAPHNYMWZNDEQH-UHFFFAOYSA-N 245.330 1.749 0 50 BDAA COc1ccc(CN2CCC(O)CC2)cc1 22779329 NQVMHMLNRGHKEX-UHFFFAOYSA-N 221.300 1.652 0 50 BDAA COC(=O)c1cc(=O)c2cc(OC)ccc2o1 61714947 GRWMLAOSXHIVTR-UHFFFAOYSA-N 234.207 1.588 0 50 BDAA biogenic CC[C@@H](c1nc(C2CC2)n[nH]1)n1cccn1 65407468 FKBZISHAUBRPHD-VIFPVBQESA-N 217.276 1.878 0 50 BDAA COCc1cc(=O)[nH]c(-c2ccccc2)n1 8857077 QNBCSPSCVHYQAR-UHFFFAOYSA-N 216.240 1.583 0 50 BDAA in-vitro CCOC(=O)N=[S@@](C)(=O)c1ccc(N)cc1 32919165 DQDBATACQPSCQL-INIZCTEOSA-N 242.300 1.882 0 50 BDAA CC(C)[C@H]1OCC[C@@H]1CNCc1cncn1C 328630897 QKKCLSWMJJSYGR-DGCLKSJQSA-N 237.347 1.571 0 50 BDAA O=C(O)CC(=O)Oc1ccc(Cl)cc1 2557474 SXSKHZURLGGRNK-UHFFFAOYSA-N 214.604 1.720 0 50 BDAA CCc1n[nH]c(NC(=O)c2cccnc2S)n1 125733556 FYGPUQNYKZXGCW-UHFFFAOYSA-N 249.299 1.303 0 50 BDAA O=c1[nH]cnc2cc(F)c(Br)cc12 74938069 KBQBBYPXSOKJEI-UHFFFAOYSA-N 243.035 1.825 0 50 BDAA Cc1nc(C)c(C(=O)NC[C@@H](C)CC(=O)O)o1 128150368 VFCYEKOXMSFFOF-LURJTMIESA-N 240.259 1.132 0 50 BDAA O=S(=O)(CC1CC1)N1CCC[C@@H]2CCC[C@H]21 334625609 FHJVNSMZYCYTOW-NWDGAFQWSA-N 243.372 1.991 0 50 BDAA CON(C)C(=O)CCSc1nncs1 242339122 ZFBZYQZHYRPZAP-UHFFFAOYSA-N 233.318 1.040 0 50 BDAA CN(CCCNS(C)(=O)=O)c1ccccc1 48313623 NTXLPXZTBSTIBS-UHFFFAOYSA-N 242.344 1.062 0 50 BDAA CCOc1cc(N)cnc1Br 40448553 LSIQERKPZZVZOJ-UHFFFAOYSA-N 217.066 1.825 0 50 BDAA Cc1c([C@H](C)NC(=O)[C@H]2C[C@H]2C)cnn1C 248754779 IUMOGDFZVXYZHO-WEDXCCLWSA-N 221.304 1.562 0 50 BDAA CCN(Cc1cccnc1)C(=O)[C@@H]1CC(C)=NO1 244874574 XDLJFKUWLLGKRP-LBPRGKRZSA-N 247.298 1.595 0 50 BDAA COC(=O)[C@H]1CNC[C@H](c2ccccc2)C1 44135804 ZRRCBQONYBQKFI-VXGBXAGGSA-N 219.284 1.553 0 50 BDAA in-vitro CC(C)n1cnnc1CCN[C@H]1CCCOC1 822288473 OITSDAHZAAHXQM-NSHDSACASA-N 238.335 1.170 0 50 BDAA CCN(C)C1(CNS(=O)(=O)CC)CCCC1 823067883 WAGJPHQSYDENJG-UHFFFAOYSA-N 248.392 1.190 0 50 BDAA CCN(CC)C(=O)c1cc(OC)nc(OC)c1 669369686 FWEURNKRFVKZOF-UHFFFAOYSA-N 238.287 1.581 0 50 BDAA C=CC(=O)NCC(=O)[C@H]1C[C@H]2CC[C@H]1C2 1336706692 ZAAQUDVLNHFJMM-GUBZILKMSA-N 207.273 1.294 0 50 BDAA COC[C@H]1CCCCN1c1nc(C)ns1 408519698 RZAWGGLLNPGNCW-SECBINFHSA-N 227.333 1.852 0 50 BDAA CCc1ccccc1CN[C@](C)(CC)C(N)=O 189202592 IPTOWXFUBBBUHF-CQSZACIVSA-N 234.343 1.993 0 50 BDAA c1ccc2c(c1)C[C@H](c1nnc3n1CCOC3)O2 566488428 BLPRJMVIJICUKR-LLVKDONJSA-N 243.266 1.485 0 50 BDAA Nc1ncc(-c2ccccc2CO)cn1 65506912 RURJUVMOBNMXDQ-UHFFFAOYSA-N 201.229 1.218 0 50 BDAA Cc1ccc(NC(=O)/C=C/C(=O)O)cc1C 72321 BKCZXPVWUVICKC-AATRIKPKSA-N 219.240 1.883 0 50 BDAA Cc1cc(NC(=O)[C@@H]2CCOC2)nc(C)n1 637730547 GLGUMMGCDRBBCR-SECBINFHSA-N 221.260 1.068 0 50 BDAA Cc1nccc(NC(=O)c2ccn(C(C)C)n2)n1 330797122 BTBSYEFPNBTIBE-UHFFFAOYSA-N 245.286 1.815 0 50 BDAA CCOC(=O)c1c[nH]c2c(OC)cccc2c1=O 8925780 HCYNWEIHLHVPEW-UHFFFAOYSA-N 247.250 1.713 0 50 BDAA biogenic,in-vitro CC(C)c1nc(=N[C@H]2CC23CCOCC3)o[nH]1 333758213 ZDXDTZUOTUWMGW-VIFPVBQESA-N 237.303 1.596 0 50 BDAA Cc1cc(C)nc(CNC(=O)c2ccon2)n1 1857689037 CDSGCXYKDFIULN-UHFFFAOYSA-N 232.243 1.011 0 50 BDAA COc1ccc(CN(C)CC(=O)O)cc1 13495661 YNGATOZJULRXBS-UHFFFAOYSA-N 209.245 1.212 0 50 BDAA O=c1[nH]cnc2c1cnn2-c1cccc(Cl)c1 16806782 MKPBMRRXCXUQGA-UHFFFAOYSA-N 246.657 1.762 0 50 BDAA COC(=O)c1ccoc1Br 12370774 XXUUZVIMSVBWIQ-UHFFFAOYSA-N 205.007 1.829 0 50 BDAA in-vitro O=C(O)/C=C/c1ccc2c(c1)OCCO2 3887526 KPDOZWMLNDDCDJ-DUXPYHPUSA-N 206.197 1.556 0 50 BDAA biogenic,in-vitro O=C(NC1CC1)[C@H]1CCCN1c1ccccn1 134891994 OVDIDMYMBNUIRN-LLVKDONJSA-N 231.299 1.329 0 50 BDAA C=CC(=O)N1CC(Oc2ccccc2)C1 848978912 BOCUZKBYOKTPQM-UHFFFAOYSA-N 203.241 1.462 0 50 BDAA CC(C)(C)CCN1[C@H](C(=O)O)C[C@@H]2OCC[C@@H]21 1875283501 USMMCRWGMMIFNY-DCAQKATOSA-N 241.331 1.739 0 50 BDAA O=C(N[C@H]1C[C@H]1[C@H]1C[C@H]1C(=O)O)[C@H]1C[C@@H]2CC[C@@H]21 1875313779 UQQOGMTUHOECIN-QFAFCUKJSA-N 249.310 1.258 0 50 BDAA O=C(O)[C@@]1(Oc2ccccc2)CCCOC1 886056663 CCMOYUBVNBHHRF-GFCCVEGCSA-N 222.240 1.699 0 50 BDAA Cn1c2ccccc2n2c(=S)[nH]nc12 105761 KKRXWMLLDAIWCO-UHFFFAOYSA-N 204.258 1.884 0 50 BDAA O=S1(=O)Nc2cccc3cccc1c23 120030 HOBYPSNNFBRLIX-UHFFFAOYSA-N 205.238 1.954 0 50 BDAA CC1(C)CC(=O)C[C@](O)(C(F)(F)F)O1 192086 ZVRPZQYIAXSHFQ-SSDOTTSWSA-N 212.167 1.395 0 50 BDAA O=C(O)[C@]1(c2ccccc2)CC[C@@H](O)C1 295333 OUJQRDINJYZZNS-ZYHUDNBSSA-N 206.241 1.554 0 50 BDAA COCC(=O)Nc1ccc(F)cc1F 299815 LXQDRCHBRXQXGT-UHFFFAOYSA-N 201.172 1.550 0 50 BDAA Brc1cnc(N2CCOCC2)nc1 1495465 CEXBOCXKAGPRHD-UHFFFAOYSA-N 244.092 1.076 0 50 BDAA COCCCN1Cc2ccccc2CCC1=O 2356147616 FLTCTGJNKXTZJS-UHFFFAOYSA-N 233.311 1.998 0 50 BDAA CCC(=O)c1ccccc1OCCNC 2845398 ZOZRDNACSNEHDK-UHFFFAOYSA-N 207.273 1.878 0 50 BDAA COC(=O)[C@@H]1C(=O)CC[C@@H]2CCCC[C@H]21 4146877 HGVISHLIGIQWPT-NGZCFLSTSA-N 210.273 1.945 0 50 BDAA CCc1c(C)n(O)c2c([n+]1=O)CCCCC2 103704115 XFAXQWJHRHDJTC-UHFFFAOYSA-N 223.296 1.780 0 50 BDAA COc1ccc(C)cc1Nc1nncc(O)n1 8739574 PLRPEHPRPWCAQS-UHFFFAOYSA-N 232.243 1.638 0 50 BDAA COc1cc(N2C[C@@H](C)O[C@H](C)C2)ccc1N 29753801 OQMDAGZSLXKJAG-NXEZZACHSA-N 236.315 1.891 0 50 BDAA Nc1ccc(NC(=O)C(F)(F)F)cc1F 67802541 YGDSUUUSSUZXLI-UHFFFAOYSA-N 222.141 1.909 0 50 BDAA O=C(NCC1CC1)c1nc2ccccc2c(=O)[nH]1 20536453 LRLOQEHPOZBBDA-UHFFFAOYSA-N 243.266 1.063 0 50 BDAA COc1nccnc1-c1ccc2c(c1)OCO2 32523723 KHRBGSPGSFOLSR-UHFFFAOYSA-N 230.223 1.881 0 50 BDAA CC[C@@H](C)OCc1nc([C@H]2CCOC2)no1 151793987 OFTCZGWKAKXDNR-BDAKNGLRSA-N 226.276 1.889 0 50 BDAA Cc1ccnc(N2CC[C@@](O)(C(F)F)C2)c1 334798223 RHRWCOAXVRTSGO-NSHDSACASA-N 228.242 1.596 0 50 BDAA CCOC(=O)C(=O)c1ccccc1CC 43209611 IPDYHRXYMNOMFY-UHFFFAOYSA-N 206.241 1.995 0 50 BDAA O=C(Cn1ccnn1)NCCC1=CCCCC1 175096239 DWOHOKGKTGNTDO-UHFFFAOYSA-N 234.303 1.285 0 50 BDAA CON(C)C(=O)[C@@H]1C[C@@H]1c1ccc(F)cc1 199921243 XVNIFCWBPAUFNS-GHMZBOCLSA-N 223.247 1.949 0 50 BDAA COCCOc1ncccc1Br 42376430 DKKROXWHYSDJAA-UHFFFAOYSA-N 232.077 1.869 0 50 BDAA CCOC(=O)CC(=O)C[C@H]1CC[C@@H](C)C1=O 45028106 MPVIVWKLTPFZQR-RKDXNWHRSA-N 226.272 1.514 0 50 BDAA CN(CC(F)F)C(=O)[C@H](N)Cc1ccccc1 133266509 PTZMODSRVRCKFB-SNVBAGLBSA-N 242.269 1.280 0 50 BDAA CS(=O)(=O)c1c(F)cccc1Cl 40571861 IXZYFKOSLVFRQU-UHFFFAOYSA-N 208.641 1.883 0 50 BDAA O=C(O)Cc1c(C(F)(F)F)ccnc1F 238671384 HOQPPXZGPBDBHG-UHFFFAOYSA-N 223.125 1.867 0 50 BDAA O=C1OC[C@@H](COCC(F)(F)C(F)F)O1 90557398 QGDPMSPKJHCTMF-SCSAIBSYSA-N 232.129 1.439 0 50 BDAA CCc1nc(CN(C)CCn2ccnc2C)n[nH]1 244601885 DTOFEDAMKXUSCT-UHFFFAOYSA-N 248.334 1.004 0 50 BDAA CC(C)N[C@H](c1ccccn1)[C@H]1C[C@H](O)C1 240203822 JTSZVAIXOFODKL-GVXVVHGQSA-N 220.316 1.892 0 50 BDAA Cc1ccc(F)c(NC(=O)C2(O)CCC2)c1 184609939 CVEUXLAWBXYIDQ-UHFFFAOYSA-N 223.247 1.988 0 50 BDAA CC(C)(C)OC(=O)N[C@@H]1CC[C@@H]1CO 218901205 SOIWSLKMPXBQFY-HTQZYQBOSA-N 201.266 1.282 0 50 BDAA CCCc1nc(N(C)C[C@@H]2CCCO2)no1 823023339 OUHHBGWOZAXGGN-VIFPVBQESA-N 225.292 1.637 0 50 BDAA COCc1nc(COc2cccc(OC)c2)n[nH]1 584892348 KGWUMDFULCZXSH-UHFFFAOYSA-N 249.270 1.539 0 50 BDAA Cn1nc(Br)c2cccc(N)c21 44831843 YCSIJMSYXRIKQV-UHFFFAOYSA-N 226.077 1.918 0 50 BDAA in-vitro C=CC(=O)NCCCCn1ccnc1C 1346091214 UFSALGUBCBEUPE-UHFFFAOYSA-N 207.277 1.274 0 50 BDAA CC(C)(C)OC(=O)N[C@H]1CCNC[C@H]1F 66339529 MPIIBGAKGQZLDK-SFYZADRCSA-N 218.272 1.211 0 50 BDAA in-vitro C=CC(=O)N[C@@H](C)[C@@H]1CCCN(C2CCC2)C1 390834772 YJSYEBGLPVAYIZ-NWDGAFQWSA-N 236.359 1.942 0 50 BDAA CSc1nccc(-c2cn[nH]c2N)n1 96094067 MWDMUSJKDGYJIQ-UHFFFAOYSA-N 207.262 1.171 0 50 BDAA in-vitro O=S(=O)(C=C1COC1)c1ccccc1 98181744 NCHCTLRZIXTLPI-UHFFFAOYSA-N 210.254 1.374 0 50 BDAA in-vitro Cc1cc(C(=O)N[C@@H](C)C(N)=O)ccc1Cl 170593415 KEBLXBFLBFMUTA-ZETCQYMHSA-N 240.690 1.252 0 50 BDAA N[C@@H]1C[C@@H]2C[C@@H](C(=O)NCCC3CC=CC3)C[C@@H]21 1614415127 VDRLGTIDEBMDQP-RFQIPJPRSA-N 248.370 1.832 0 50 BDAA C[C@H](Nc1ncnc2ccccc12)C(=O)O 118564 JIJXMDPRAQNGNG-ZETCQYMHSA-N 217.228 1.515 0 50 BDAA in-vitro CN(CCC(=O)O)C(=O)C1CCC=CCC1 634804022 SPBIPDQKNZZHDV-UHFFFAOYSA-N 225.288 1.666 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2C[C@H](CO)C[C@H]2C1 250600049 XRNJMGKDWQLIJX-JGPRNRPPSA-N 241.331 1.872 0 50 BDAA in-vitro CC[C@H](Oc1cc(C)ccc1C)C(N)=O 20453484 PSEDTXMKJZQFSX-JTQLQIEISA-N 207.273 1.946 0 50 BDAA COCCC1(c2nc([C@@H]3CCOC3)no2)CC1 158949197 ICFXSCRBLFSSML-SECBINFHSA-N 238.287 1.642 0 50 BDAA C[C@@H](CN(C)c1ccnc2c1cnn2C)C(=O)O 263543537 FIABREWELFTYHS-QMMMGPOBSA-N 248.286 1.125 0 50 BDAA C=CC(=O)N1CCC(c2ccncn2)CC1 863971005 AMWCVZGURHLFFO-UHFFFAOYSA-N 217.272 1.369 0 50 BDAA COC(=O)c1cc2c(nc1O)CC[C@@H](C)C2 1775964889 KIDDLPSMAWFSIU-SSDOTTSWSA-N 221.256 1.699 0 50 BDAA CC(=O)CC(=O)Nc1ccc(S)cc1 5495272 HTQZEEDISOMEAC-UHFFFAOYSA-N 209.270 1.893 0 50 BDAA CCCOC(=O)Cn1c(=O)oc2ccccc21 5591246 BDEYPASGNNTOKQ-UHFFFAOYSA-N 235.239 1.548 0 50 BDAA COC(=O)Nc1cc(C(=O)OC)ccc1C 13327034 TYNHXDHRPGUMCX-UHFFFAOYSA-N 223.228 1.960 0 50 BDAA O=C(c1cc(F)c(F)cc1Cl)n1cncn1 15635856 LYJMWELXKGFZSW-UHFFFAOYSA-N 243.600 1.898 0 50 BDAA Cc1cc(C)c[n+](-c2[nH]c(=O)sc2C=O)c1 15974492 PHNYTDCHBSJPDS-UHFFFAOYSA-O 235.288 1.142 0 50 BDAA Cc1cc(=O)[nH]c2cc(N(C)C)ccc12 17107409 LHWKOWLGYNIFSM-UHFFFAOYSA-N 202.257 1.903 0 50 BDAA Cc1ccc([S@](=O)O)cc1C(=O)O 167765276 DVIQUGJDBXGENR-UHFFFAOYSA-N 200.215 1.274 0 50 BDAA Nc1nc(Br)cn2ccnc12 2754 PPVWNYGAZJHXFQ-UHFFFAOYSA-N 213.038 1.074 0 50 BDAA in-vitro CCN(c1ccccc1C)S(C)(=O)=O 272788 YNYOVFOFLXFJRG-UHFFFAOYSA-N 213.302 1.781 0 50 BDAA CN[C@@H](Cc1ccccc1)CN1CCCC1 22028725 WDVNZOBYHPYZIT-AWEZNQCLSA-N 218.344 1.913 0 50 BDAA in-vitro COC(=O)c1cc(CN)c(Cl)s1 261019022 CWEGRLJLTBAIIL-UHFFFAOYSA-N 205.666 1.647 0 50 BDAA C=CC(=O)N1CCC[C@@H](c2ncccn2)C1 1120554267 OYUBLYFTLHFFQK-SNVBAGLBSA-N 217.272 1.369 0 50 BDAA C=CC(=O)NC[C@H]1CC(=O)N(c2ccccc2)C1 1775999113 QDEJVAHWBNVSMW-LLVKDONJSA-N 244.294 1.342 0 50 BDAA C=CC(=O)NCc1nnc(C(F)(F)F)s1 1776003378 LZTZDKFOBQBEPG-UHFFFAOYSA-N 237.206 1.359 0 50 BDAA Cn1c(CCN)nnc1SCCCCCF 426484418 IAIYVILPPBRNCS-UHFFFAOYSA-N 246.355 1.548 0 50 BDAA C1=CC[C@H]2CC(Nc3cnn[nH]3)C[C@@H]2C1 2325802577 OKALBUWKUGBHGQ-IUCAKERBSA-N 204.277 1.961 0 50 BDAA NC(=O)C1CCN(C[C@@H]2CC=CCC2)CC1 42134 NKSAYWLDLIPAMJ-LLVKDONJSA-N 222.332 1.540 0 50 BDAA Cc1ccc2c(c1)c(=O)c1c3n2CCN[C@H]3CC1 131406 PNYWOKIRLFSQKT-LBPRGKRZSA-N 240.306 1.900 0 50 BDAA COC(=O)c1ccc(NC(=O)C2CC2)cc1 142526 ZVRPUVZOKHRBOE-UHFFFAOYSA-N 219.240 1.822 0 50 BDAA CCOc1ccc2[nH]c(C(=O)O)c(CCN)c2c1 186505 PADHQPDKPCPQGV-UHFFFAOYSA-N 248.282 1.766 0 50 BDAA COC(=O)N1N=C(C)C[C@@]1(O)c1cccnc1 248804 HOLZKRYIPNMDOI-LLVKDONJSA-N 235.243 1.075 0 50 BDAA O=C(O)CNC(=O)Cc1ccc2ccccc2c1 401323 OVFGAKMCXOQNNP-UHFFFAOYSA-N 243.262 1.583 0 50 BDAA Cc1cc(C(=O)NN2CCOCC2)cs1 1055678 XOQAAVOIMTVWFR-UHFFFAOYSA-N 226.301 1.034 0 50 BDAA NNS(=O)(=O)c1cc(Cl)ccc1Cl 2531009 NPNJLPUAEPWAIT-UHFFFAOYSA-N 241.099 1.145 0 50 BDAA O=C(Nc1nccs1)C(=O)NC1CCCC1 2912211 BJHPYHUDDCVBNG-UHFFFAOYSA-N 239.300 1.140 0 50 BDAA in-vivo COc1nc(Cl)ncc1Br 4208954 ZPPORMCRNCNFGX-UHFFFAOYSA-N 223.457 1.901 0 50 BDAA in-vitro Fc1ccc(F)c(CN2CCNCC2)c1 22913499 VTKXPESKKMTHJP-UHFFFAOYSA-N 212.243 1.370 0 50 BDAA Cc1ncsc1CCNC(=O)c1ccc[nH]1 20820138 LSSKSMUEFYIKCF-UHFFFAOYSA-N 235.312 1.752 0 50 BDAA O=C(Cc1cccs1)NCCc1cnccn1 20210316 BXHGTDCWKWYUFY-UHFFFAOYSA-N 247.323 1.440 0 50 BDAA COC(=O)[C@@]12C[C@@H]3C[C@@H](C[C@@](O)(C3)C1)C2 100247758 BEBYNYCNFDDIFE-CDJYRKNRSA-N 210.273 1.491 0 50 BDAA O=C1C[C@H](c2ccccc2F)NC(=S)N1 22204570 BOLANFBGZJGOSL-MRVPVSSYSA-N 224.260 1.261 0 50 BDAA CCC(=O)Nc1cc(C(N)=O)ccc1Cl 65365602 MPPBMKAYSOHNKR-UHFFFAOYSA-N 226.663 1.787 0 50 BDAA CCCn1cnnc1CN(C)Cc1[nH]cnc1C 67908742 JDIKUPIKUKTVJK-UHFFFAOYSA-N 248.334 1.352 0 50 BDAA O[C@H](C[n+]1ccccc1)c1ccccc1 337496 ACVOAOZMIDJCBK-CYBMUJFWSA-N 200.261 1.708 0 50 BDAA Cn1cnc2cc(CCC(=O)O)ccc21 61714982 QPFXWOMYCDTNQC-UHFFFAOYSA-N 204.229 1.591 0 50 BDAA CC(=O)N1CC[C@H](CN(C)C[C@@H]2C[C@H]2C)C1 253369273 ANHIYMXWLVCGTF-RTXFEEFZSA-N 224.348 1.443 0 50 BDAA O=S(=O)(N1CCC1)N1CCC[C@@H]2CCC[C@@H]21 334396616 CGGGPEKFWVNIMG-QWRGUYRKSA-N 244.360 1.201 0 50 BDAA CCc1cccnc1C(=O)N1C[C@@H](O)C2(CC2)C1 335206253 AYCRYXCUMXZKKX-LLVKDONJSA-N 246.310 1.241 0 50 BDAA COc1cccc(C(=O)N2CC(C)C2)c1F 335334256 BUXQJQRHDLSZEB-UHFFFAOYSA-N 223.247 1.926 0 50 BDAA CC/C=C/CCN1C[C@@H](C)[C@H](C(N)=O)C1 285685693 AMXNVOBROCBWGC-XKFHPXPTSA-N 210.321 1.396 0 50 BDAA CO[C@@H]1C=C(Br)[C@H](OC)C1 43763265 AGAJNLLEYFOIPH-IYSWYEEDSA-N 207.067 1.699 0 50 BDAA CCOC(=O)Cc1ncccc1Br 85223845 QRYDVMPGEGDIGJ-UHFFFAOYSA-N 244.088 1.950 0 50 BDAA CC1(CC(=O)NOCc2cccnc2)N=N1 2325811308 NWHNCEALEYPUFP-UHFFFAOYSA-N 220.232 1.202 0 50 BDAA Cc1ccc(C)n1CC(=O)Nc1cc[nH]n1 253401114 FJNXSXNEMFWEPA-UHFFFAOYSA-N 218.260 1.467 0 50 BDAA COc1ccc(C(=O)O)c(CC(=O)O)c1 36456426 BOLRXRKAHDAYHL-UHFFFAOYSA-N 210.185 1.021 0 50 BDAA in-vitro CC(C)(C)[C@@H](N)C1(O)CC(CF)(CF)C1 958527520 BMOKYOKOCUYYJN-MRVPVSSYSA-N 221.291 1.810 0 50 BDAA COC(=O)[C@@H]1CCCN1C(=O)c1cccs1 3017292 YUXRIDLDZUUCFX-QMMMGPOBSA-N 239.296 1.526 0 50 BDAA CSC[C@@H](O)CN1C[C@@H](C)OCC1(C)C 170085607 KCUQMDACPUMLBY-ZJUUUORDSA-N 233.377 1.210 0 50 BDAA Cn1c(N)nc2c(Br)cccc21 213914727 NETFEPMNNIUDRQ-UHFFFAOYSA-N 226.077 1.918 0 50 BDAA CCC(CC)N1C[C@@H](C(=O)OC)O[C@H](C)C1 170595556 JLLOPEBWFFQRCO-KOLCDFICSA-N 229.320 1.437 0 50 BDAA CONC(=O)N[C@@H]1[C@@H]2CCO[C@@H]2C12CCCC2 170690810 TZQDFAWSKIYJHB-AEJSXWLSSA-N 240.303 1.195 0 50 BDAA COC(=O)[C@@H]1CCN1Cc1cncc(Cl)c1 705816118 UCDIACNEJWGVAD-JTQLQIEISA-N 240.690 1.482 0 50 BDAA C[C@@H](O)CNC(=O)Nc1ccc(N(C)C)cc1 191776114 BRUUYYCCWIWWGI-SECBINFHSA-N 237.303 1.255 0 50 BDAA CCNC(=O)[C@H]1CCN(c2cc(C)nc(C)c2)C1 1506402153 MOKZRDYQANRAOC-LBPRGKRZSA-N 247.342 1.661 0 50 BDAA Cc1n[nH]cc1CN(C)C(=O)Cc1cccnc1 219229081 NVPZIMRXGFVQOJ-UHFFFAOYSA-N 244.298 1.314 0 50 BDAA O=C(O)CCC(=O)Nc1cccc(O)c1 549315 TYCMBBJHYNTEAJ-UHFFFAOYSA-N 209.201 1.196 0 50 BDAA biogenic,in-vitro C[C@H]1CCC[C@H](NCCCN2CCOCC2)C1 2498961 IVZRGHLGFPUBJT-KBPBESRZSA-N 240.391 1.877 0 50 BDAA O=C1CC[C@@H]2CO[C@H](c3ccccc3)N12 3588403 OURKKNDNLSPPQY-ZYHUDNBSSA-N 203.241 1.706 0 50 BDAA in-vitro Cc1ccc2c(O)c(C(=O)O)cnc2n1 8627647 WHJTTWIMQIGVJK-UHFFFAOYSA-N 204.185 1.342 0 50 BDAA biogenic,in-vitro C[C@H](O)[C@H]1CCCCN1C[C@@H](O)c1ccccc1 229582663 TVYUXIAPFMRNSM-NWANDNLSSA-N 249.354 1.955 0 50 BDAA Cc1nc(-n2cnnc2)ccc1Br 19093381 MALPKFUDRJYYPA-UHFFFAOYSA-N 239.076 1.733 0 50 BDAA in-vitro COC(=O)C[C@H]1Cc2ccccc2NC1=O 144136261 TVPQVNZTFJUWLE-SECBINFHSA-N 219.240 1.361 0 50 BDAA in-vitro C[C@@H](N)C(=O)N1CCC[C@@]2(CC=CCC2)C1 157332822 NSRDIFZCOPXXFO-YPMHNXCESA-N 222.332 1.683 0 50 BDAA Cn1cc(-c2ccc(F)c(C(=O)O)c2)cn1 32587177 XDMCZHXKRGOPBI-UHFFFAOYSA-N 220.203 1.924 0 50 BDAA in-vitro Oc1n[nH]c2c1cnc1ccc(F)cc12 14988528 UWWZVHGCFXMFEW-UHFFFAOYSA-N 203.176 1.956 0 50 BDAA COc1ccc(C2=N/C(=C\N(C)C)C(=O)O2)cc1 18229977 JPSSSQNNRVVVLC-FLIBITNWSA-N 246.266 1.402 0 50 BDAA O=C(O)C(F)(F)C(F)(F)C(F)(F)C(=O)O 1847484 CCUWGJDGLACFQT-UHFFFAOYSA-N 240.055 1.062 0 50 BDAA in-vitro CCCOc1ccc([C@H](O)C(=O)O)cc1 12336602 UBHMYNPCDNGWBM-JTQLQIEISA-N 210.229 1.593 0 50 BDAA in-vitro CNC(=O)C1CCN(C(=O)C(C)(C)C)CC1 16626023 XRULPGAMTVNOQR-UHFFFAOYSA-N 226.320 1.017 0 50 BDAA C=CC(=O)NCc1cc(Cl)c2c(c1)OCO2 1875366662 MJHYUUQPOYVAAK-UHFFFAOYSA-N 239.658 1.871 0 50 BDAA COc1cc(OC)nc(-c2ccccc2N)n1 67688977 BTXQOBHLTZOBDM-UHFFFAOYSA-N 231.255 1.743 0 50 BDAA COc1cc(CN2C(=O)[C@@H](C)[C@H](C)C2=O)ccn1 330507398 MTQOSLHJQZJWES-IUCAKERBSA-N 248.282 1.231 0 50 BDAA Cc1c[nH]c(CN(C)C(=O)Nc2cnn(C)c2)n1 95524104 VJKBIVKJKVJBRW-UHFFFAOYSA-N 248.290 1.116 0 50 BDAA Cc1cc(C)n(-c2cc(N)nc(Cl)n2)n1 2493697 SZLGIMFZDUTLIP-UHFFFAOYSA-N 223.667 1.515 0 50 BDAA COc1ccccc1CNC1CCN(C)CC1 2577111 YOFCVSFSSNPISO-UHFFFAOYSA-N 234.343 1.879 0 50 BDAA OCCNCCOc1cccc(Cl)c1 2933291 LGSGTFVNYYTOHU-UHFFFAOYSA-N 215.680 1.301 0 50 BDAA O=C1NC[C@H](COC[C@H]2CC=CCC2)O1 4326939 BBNWURQUIAKTKC-VHSXEESVSA-N 211.261 1.468 0 50 BDAA CNS(=O)(=O)c1cc(Cl)ccc1Cl 4769105 GGMKUYAJGXCRTE-UHFFFAOYSA-N 240.111 1.902 0 50 BDAA CCCCNC(=O)N1C[C@@H](C)O[C@H](C)C1 6699562 ITABYKZWWMSBEL-NXEZZACHSA-N 214.309 1.605 0 50 BDAA COC(=O)N1CCC(c2cc(O)no2)CC1 8377863 QWHNZNGBLKDLEL-UHFFFAOYSA-N 226.232 1.326 0 50 BDAA COCCOCCOCCOc1ccsc1 113918892 JGKVRFWKUBAWKK-UHFFFAOYSA-N 246.328 1.807 0 50 BDAA Cc1nc(NC(=O)NN2CCCCC2)oc1C 225518895 WQESDGBKWPQHGK-UHFFFAOYSA-N 238.291 1.814 0 50 BDAA CCOc1cccc(NC(=O)CCC(=O)O)c1 9816328 HHIKIODIWMCIPG-UHFFFAOYSA-N 237.255 1.889 0 50 BDAA COc1ccc2c(c1)C(=O)[C@@H](C(C)=O)C2 118010251 OJMNDZJKXLSJDM-SNVBAGLBSA-N 204.225 1.639 0 50 BDAA C[C@@H]1CN(Cc2ccc(CN)cc2)C[C@@H](C)O1 20283790 PJSHESVXOXQVEU-VXGBXAGGSA-N 234.343 1.755 0 50 BDAA OC[C@@H]1[C@H](CO)[C@H]2C=C[C@H]1[C@]13C=C[C@]21CC=CC3 104286632 JVPCDHCRCSVLAW-GTDBDLECSA-N 244.334 1.912 0 50 BDAA CNC[C@H]1CCCN1C(=O)c1cccc(C)c1 122617791 RMILOXNNWHVXHL-CYBMUJFWSA-N 232.327 1.819 0 50 BDAA C=CC(=O)N1CCOC[C@H]1c1cccn1C 328594263 KURGWABDDKHCIC-NSHDSACASA-N 220.272 1.111 0 50 BDAA C[C@@H](CC(N)=O)NC[C@H]1Oc2ccccc2[C@H]1C 366015611 BUFGFZPAIJQGIP-OPQQBVKSSA-N 248.326 1.405 0 50 BDAA COC(=O)c1nccc(C(F)(F)F)c1O 238361667 UZZAEFNOODSFLS-UHFFFAOYSA-N 221.134 1.593 0 50 BDAA C[C@H](Cc1ccncc1)NC(=O)CN1CCCC1 222317448 WBJQWJJJDDWTTM-GFCCVEGCSA-N 247.342 1.225 0 50 BDAA CC(C)(C)OC(=O)NCC(=O)NC1CCC1 98213395 LCICCMSOKHHGBI-UHFFFAOYSA-N 228.292 1.180 0 50 BDAA O=C1NCCn2nc(-c3ccc(F)cc3)cc21 96028954 YNTQTRGFDWEKKM-UHFFFAOYSA-N 231.230 1.433 0 50 BDAA C[C@@]12CCN(Cc3ncc[nH]3)C[C@@H]1C2(F)F 298199303 CFCKCHOQWXYSQC-WCBMZHEXSA-N 227.258 1.887 0 50 BDAA CC(C)Cn1nc(Br)ccc1=O 606242808 ZPSLYZLWCMKKNZ-UHFFFAOYSA-N 231.093 1.662 0 50 BDAA C[C@H]1C[C@H](C)CN(c2cc(N)c(N)cn2)C1 669382564 BTQGESSKOCGIIZ-IUCAKERBSA-N 220.320 1.728 0 50 BDAA CC(C)(C)NC(=O)NC[C@@](C)(N)C(C)(C)C 725254940 KWZFFPJZQWBLAI-GFCCVEGCSA-N 229.368 1.848 0 50 BDAA CC[C@@H](NC(=O)C1(CO)CC1)c1ccc(C)cn1 584891581 BKHNTXXLLYUVNQ-LLVKDONJSA-N 248.326 1.730 0 50 BDAA COc1cccc2c(=O)n([C@H](C)CCO)cnc12 584897845 ZCGSOAUZFSOTSR-SECBINFHSA-N 248.282 1.349 0 50 BDAA CC(=O)CC(=O)OCCc1ccccc1 143284076 QOMFXOOKFCCSND-UHFFFAOYSA-N 206.241 1.751 0 50 BDAA CC(C)(C)OC(=O)N1CC(=O)C(F)(F)C1 67173975 PVBHORJISFZNBG-UHFFFAOYSA-N 221.203 1.442 0 50 BDAA in-vitro O=C(O)[C@H]1CCN(C(=O)C=C(C2CC2)C2CC2)C1 583652277 LAXCKBIDZNACDF-NSHDSACASA-N 249.310 1.666 0 50 BDAA C[C@H](O)C1CN(C(=O)C[C@@H]2C[C@H]3CC[C@H]2C3)C1 585127556 DECLTOBOGQFHMM-BJDJZHNGSA-N 237.343 1.652 0 50 BDAA CN1CC2CC1(CNC(=O)c1ccccc1)C2 1775990898 GHBIIABNPUXTJN-UHFFFAOYSA-N 230.311 1.511 0 50 BDAA CCS(=O)(=O)N[C@@H](C)c1ccccc1 475686 UDLDHIFFDSWUTB-VIFPVBQESA-N 213.302 1.687 0 50 BDAA CC[C@H]1C=CCN1C(=O)c1ccc(N)nc1 1506407900 SYRLWKIMFHMFIS-JTQLQIEISA-N 217.272 1.454 0 50 BDAA CCCC[C@@H]1C=CCN1C(=O)c1cc(N)n[nH]1 1506402473 YUWUPKCSWQTPCX-SECBINFHSA-N 234.303 1.563 0 50 BDAA CC(C)(CO)NC(=O)c1ccccc1Cl 395838 IAVRHUODHWYNHT-UHFFFAOYSA-N 227.691 1.841 0 50 BDAA C[C@H]1C[C@@H](O)CCN1C(=O)c1cccnc1 408079173 HPZFJTLJZIQMEB-ONGXEEELSA-N 220.272 1.067 0 50 BDAA CCCC[C@@H](CC)CNC(=O)/C=C/C(=O)O 1590002 GKRPTTYZZLGANE-QROSGCPLSA-N 227.304 1.960 0 50 BDAA OCc1cc(Br)cc(CO)c1O 1679607 YODIAPFXESLZGY-UHFFFAOYSA-N 233.061 1.139 0 50 BDAA in-vitro Cc1nn(C)c2c(Cl)nc(Cl)nc12 116655856 MHFLDOLCQFHARQ-UHFFFAOYSA-N 217.059 1.979 0 50 BDAA COCC1(C(=O)N2C[C@@H]3CCC[C@@H]32)CCC1 335317036 XJXAWPVQIUKREK-QWRGUYRKSA-N 223.316 1.814 0 50 BDAA COC(=O)c1ccc(CSc2ncn[nH]2)o1 13154148 QNSCDFJIEQFOMD-UHFFFAOYSA-N 239.256 1.477 0 50 BDAA C[C@H](O)CNCc1c(F)cccc1Cl 5911915 GWIHCXHNSNSJKI-ZETCQYMHSA-N 217.671 1.950 0 50 BDAA NC1CCN(Cc2ccc(F)cc2)CC1 11729465 KRIHULMCWJRKQE-UHFFFAOYSA-N 208.280 1.749 0 50 BDAA COc1cccc(C(=O)Nc2ccon2)c1 13745740 XBTGLWVOGWYNAG-UHFFFAOYSA-N 218.212 1.936 0 50 BDAA Cc1ccc(NS(C)(=O)=O)c(C(=O)O)c1 19506716 IAVAVGYTZPNJLD-UHFFFAOYSA-N 229.257 1.065 0 50 BDAA COc1ccc(C(=O)N2CCOCC2)cc1F 1510262 WDFNRAUGUOJXQE-UHFFFAOYSA-N 239.246 1.307 0 50 BDAA Cc1cnccc1N1CCC[C@@H](c2nc[nH]n2)C1 373530157 OTUMJOJDEZLQTI-LLVKDONJSA-N 243.314 1.892 0 50 BDAA CC(C)(C)OC(=O)NCC(C)(C)C(=O)O 36439002 LSZXQEWVQORQBO-UHFFFAOYSA-N 217.265 1.622 0 50 BDAA in-vitro Cc1occc1CN[C@H]1C[C@@H](O)[C@@H]1n1cccn1 888076242 MVCCOMNWMBEZEY-YNEHKIRRSA-N 247.298 1.249 0 50 BDAA c1nnsc1Cn1cc(C2CCC2)nn1 899721701 JPHGRETVRMXOSO-UHFFFAOYSA-N 221.289 1.445 0 50 BDAA COCC(C)(C)NC(=O)c1cc(C)nc(O)c1 180240438 NYAXEBNTICVUSF-UHFFFAOYSA-N 238.287 1.250 0 50 BDAA Cc1nc(CN2CCC[C@@](C)(F)C2)no1 336268805 OBAAWODABQEGOZ-SNVBAGLBSA-N 213.256 1.702 0 50 BDAA O=S1(=O)CCCCN1CC1CCCCC1 336521405 RCEBMSCYIIDQPO-UHFFFAOYSA-N 231.361 1.992 0 50 BDAA Cc1cnn([C@H]2CCCN([C@@H]3CCOC3)C2)c1 336552835 BJSMLNBNRZYSJX-QWHCGFSZSA-N 235.331 1.617 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@H](N)[C@H](C(F)F)C1 220367660 IHBPOBJSXPGYRH-RNFRBKRXSA-N 236.262 1.446 0 50 BDAA O=C(Nc1c(O)cccc1F)N1CC[C@@H](O)C1 1875350716 YHJCNOCAFVVIAX-SSDOTTSWSA-N 240.234 1.130 0 50 BDAA COc1ccccc1N1CC2(CNC2)C1 238354890 QHFXUOZOWWUYPW-UHFFFAOYSA-N 204.273 1.105 0 50 BDAA CC[C@@H](COC)n1cc(-c2cccnc2)nn1 2325772817 OWEUEORNHGJEEO-NSHDSACASA-N 232.287 1.938 0 50 BDAA CCCC(=O)Nc1ccc(C(N)=O)cc1 143589 ZEKMJKOERBMIGH-UHFFFAOYSA-N 206.245 1.524 0 50 BDAA CN1C(=O)CCN(C=O)c2ccccc21 268913 VAISSKVDARKKQU-UHFFFAOYSA-N 204.229 1.016 0 50 BDAA Cn1ccc(C(=O)OCC(=O)c2ccccc2)n1 459867 HFRKRMZHGJGIID-UHFFFAOYSA-N 244.250 1.460 0 50 BDAA CC(=O)c1cnc2nc(C(F)(F)F)nn2c1C 2445369 WXNBQTQNKVMTHP-UHFFFAOYSA-N 244.176 1.654 0 50 BDAA CCOC(=O)[C@@H]1CCC(c2ccc[nH]2)=N1 4831051 CYVDVCILMQKITK-JTQLQIEISA-N 206.245 1.529 0 50 BDAA CC(=O)NC1(c2ccccc2)CCNCC1 21785299 RSWVTFKEQVIXPQ-UHFFFAOYSA-N 218.300 1.401 0 50 BDAA CCc1nnc(NC(=O)[C@@H]2CC[C@H](C)O2)s1 150740357 AEQUOUILAVMPRP-BQBZGAKWSA-N 241.316 1.607 0 50 BDAA c1cnc(NCCCn2ccnc2)nc1 20298792 CKBAXSSPHJEQKE-UHFFFAOYSA-N 203.249 1.175 0 50 BDAA COC(=O)[C@@H]1C[C@H](F)CN1C(=O)OC(C)(C)C 35924040 METPQQHVRNLTRX-YUMQZZPRSA-N 247.266 1.507 0 50 BDAA Nc1ncc(Br)c2[nH]ncc12 252500898 TYPBKUKWZSIFNA-UHFFFAOYSA-N 213.038 1.303 0 50 BDAA Cc1nc(C)c(-c2nnco2)cc1-c1nnco1 33660 FFWNVPWNDCFNQJ-UHFFFAOYSA-N 243.226 1.798 0 50 BDAA O=C(OCc1ccccc1)N1CCC[C@H]1CO 403332 BJTNHGVCFWDNDP-LBPRGKRZSA-N 235.283 1.780 0 50 BDAA biogenic CN(C(=O)/C=C/c1ccccc1F)[C@H]1CCNC1 328596126 TXFZIKDKRUVREH-SYTKJHMZSA-N 248.301 1.659 0 50 BDAA CCCCCN1CC[C@@](C)(NCC(=O)O)C1 328605617 OEMDILYXOITZSD-GFCCVEGCSA-N 228.336 1.315 0 50 BDAA COC(=O)c1cc2c(O)ncnc2s1 259570438 DEVXTWOIKCSULQ-UHFFFAOYSA-N 210.214 1.184 0 50 BDAA CS[C@H]1CCN(C(=O)[C@H]2CC2(F)F)C1 334532330 KTKGTIRNHQRMOI-NKWVEPMBSA-N 221.272 1.606 0 50 BDAA Cc1ncc(CNC(=O)[C@H]2CC2(C)C)o1 334767620 BOMQQQBDQPIERL-SECBINFHSA-N 208.261 1.645 0 50 BDAA Cc1cc(N)cc(Br)c1N 138332034 CNZINCHZFMLNEP-UHFFFAOYSA-N 201.067 1.922 0 50 BDAA CC(C)[C@@H]1CN(CC(C)(C)N)C[C@H]1C(=O)O 91635623 LLSRPNGVRZDJKO-VHSXEESVSA-N 228.336 1.012 0 50 BDAA CCN1CCC[C@@H]1CN1C[C@@H]2CC[C@H](C1)[C@H]2N 823110233 UOAQVTDEMOWMPC-XJFOESAGSA-N 237.391 1.140 0 50 BDAA CCN(CC(OC)OC)C(=O)[C@@H]1CCCS1 952992812 RXGKRSUGAKUOGL-VIFPVBQESA-N 247.360 1.349 0 50 BDAA CCc1ccc(CN(C)Cc2nnc(C)o2)nc1 243915043 BMCOVKJBEYVIFZ-UHFFFAOYSA-N 246.314 1.967 0 50 BDAA COc1ccc([C@H]2CNC[C@@H]2C(=O)O)cc1 51951656 FQHFMERRNRYSDS-MNOVXSKESA-N 221.256 1.083 0 50 BDAA in-vitro O=C(N[C@]12CNCC[C@H]1C2)OCc1ccccc1 110915571 ZXHQWOAQDFXOKW-GXTWGEPZSA-N 246.310 1.665 0 50 BDAA in-vitro O=C1CCN(Cc2ccccc2F)C(=O)N1 86784994 NGOOMOMCBWXLRV-UHFFFAOYSA-N 222.219 1.268 0 50 BDAA C[C@@H]1CNCC[C@@H]1NC(=O)CCC(F)(F)F 86889074 WIPDSRPTLINPPV-SFYZADRCSA-N 238.253 1.443 0 50 BDAA CC/C=C/CCN[C@H]1CCCC[C@@H]1C(N)=O 189453692 FYOCGYMPEGJKNM-QSKOYVBTSA-N 224.348 1.976 0 50 BDAA CCN(Cc1ocnc1C)CC(C)(C)O 585120847 OQUSZEPCJMMOMD-UHFFFAOYSA-N 212.293 1.576 0 50 BDAA CCOc1ccn(Cc2nonc2C)n1 585123164 YVJMWVDLZFYTEV-UHFFFAOYSA-N 208.221 1.022 0 50 BDAA CC(=O)N[C@@H]1CCN(CC2[C@@H]3CCCC[C@@H]23)C1 1615585313 AZIAPMMIAJYDJU-JHJVBQTASA-N 236.359 1.633 0 50 BDAA COC(=O)NCc1ccc(OC)c(OC)c1 13331981 XAVAGOUEXLYAEJ-UHFFFAOYSA-N 225.244 1.560 0 50 BDAA COC(=O)c1cc(Cl)c(OC)cn1 204150756 BHXGTBHKRNGCDF-UHFFFAOYSA-N 201.609 1.530 0 50 BDAA in-vitro c1cc(C2=NCCO2)cc(C2=NCCO2)c1 191168 HMOZDINWBHMBSQ-UHFFFAOYSA-N 216.240 1.240 0 50 BDAA in-vitro CC(=O)Nc1cccc(NCCC(=O)O)c1 1170336 GVRPULKWEJMIDB-UHFFFAOYSA-N 222.244 1.532 0 50 BDAA COC(=O)C1CCN(C(=O)OC(C)(C)C)CC1 1433131 PTZNCCIULVXFIJ-UHFFFAOYSA-N 243.303 1.807 0 50 BDAA in-vitro O=C(Nc1cncc(F)c1)c1cscn1 306990181 IHINRIIFWZSWOF-UHFFFAOYSA-N 223.232 1.930 0 50 BDAA CCC1=N[C@@H](CO)[C@H](c2ccccc2)O1 4787660 GZOYBTRDWOUZTG-JQWIXIFHSA-N 205.257 1.927 0 50 BDAA in-vitro Cc1cc(C)n(-c2ccc(C(=O)O)cn2)n1 14001790 OYDQYWLLZLOLAJ-UHFFFAOYSA-N 217.228 1.582 0 50 BDAA in-vitro c1cc(-c2noc([C@@H]3CCCN3)n2)ccn1 19089627 VSJDOOYVZDYJOU-VIFPVBQESA-N 216.244 1.556 0 50 BDAA N[C@H]1COc2cc(Br)ccc21 35269863 VXHJNJHULJJTSD-ZETCQYMHSA-N 214.062 1.841 0 50 BDAA in-vitro Fc1ccc2[nH]c3nc(S)nnc3c2c1 5997796 IZYMSMZCQKQKLB-UHFFFAOYSA-N 220.232 1.934 0 50 BDAA CCCOc1ccc([C@@H](N)C(=O)O)cc1 3676958 PNNHCNMXTBGHJY-SNVBAGLBSA-N 209.245 1.560 0 50 BDAA in-vitro C[C@H]1CCC[C@H](OCC(=O)N[C@H](C)C(=O)O)C1 237596896 VQEPAFVKPQSPLT-AEJSXWLSSA-N 243.303 1.171 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@@H]2NCC[C@H]21 22016001 RVRRDUVETGVTPA-DTWKUNHWSA-N 212.293 1.358 0 50 BDAA in-vitro Cc1cccc(OCC(=O)N2CCN(C)CC2)c1 19795223 XIIXMLYYMVBFCT-UHFFFAOYSA-N 248.326 1.148 0 50 BDAA COC(=O)c1ccc2c(c1)[C@@H](C(=O)O)CO2 1857780404 CWUAAVBZNNHERV-QMMMGPOBSA-N 222.196 1.034 0 50 BDAA O=C(N1CCc2c[nH]nc2C1)[C@]12CCCC[C@@H]1C2 866897832 JRPKHSDLMRMQBC-RISCZKNCSA-N 245.326 1.875 0 50 BDAA NCc1ccc(C(=O)N[C@H]2CCCOCC2)cc1 186490039 PUELWYKMNWKIIA-ZDUSSCGKSA-N 248.326 1.444 0 50 BDAA COC[C@@H](C)NCc1ccc2nsnc2c1 824344085 GRMPECCVQLOCDS-MRVPVSSYSA-N 237.328 1.816 0 50 BDAA Cc1n[nH]cc1-c1ncc2c(ncn2C)n1 2100483322 KRMZKAUNZFKTLV-UHFFFAOYSA-N 214.232 1.062 0 50 BDAA Cn1ncc2cc(CO)c(/C=C3/CCOC3)nc21 2325806036 NPTKFKVNOPEYSD-WTKPLQERSA-N 245.282 1.264 0 50 BDAA Cc1cc(C)n(S(=O)(=O)c2ccccc2)n1 216221 GNURERHDVMTODN-UHFFFAOYSA-N 236.296 1.737 0 50 BDAA COc1ccc([C@@H](O)c2nccn2C)cc1 255290 RYIDAUSUVICMLO-LLVKDONJSA-N 218.256 1.510 0 50 BDAA biogenic O=C(Nc1ccccc1F)[C@H]1CCCO1 475187 LAIOMYSKKCVGEV-SNVBAGLBSA-N 209.220 1.943 0 50 BDAA O=C(O)Cn1ccc(-c2cccs2)n1 2567190 LYUDGOSZMNHZIX-UHFFFAOYSA-N 208.242 1.696 0 50 BDAA CCOCC(=O)Nc1cccc(NC(C)=O)c1 2734659 RDXATEXBUUDOGS-UHFFFAOYSA-N 236.271 1.620 0 50 BDAA COCCNC(=O)c1ccc(OC)cc1 2871094 XAZJDNNKFPWFJJ-UHFFFAOYSA-N 209.245 1.071 0 50 BDAA O=C(c1ccc(F)cc1Cl)N1CCOCC1 6698954 RDAPSSQGMJVKJM-UHFFFAOYSA-N 243.665 1.952 0 50 BDAA CN(C)[C@H]1CCCN(C(=O)[C@H]2CCCO2)CC1 225449007 CVRRCKSRMNPDFG-NWDGAFQWSA-N 240.347 1.108 0 50 BDAA CCOC(=O)[C@@H](C(C)=O)c1cccnc1 59441937 LBDKYNFWPAMXDO-JTQLQIEISA-N 207.229 1.317 0 50 BDAA CCCN1CCN(CC(C)C)[C@@H](CCO)C1 20272208 VQHBOBRKMQPOLE-ZDUSSCGKSA-N 228.380 1.421 0 50 BDAA Cc1[nH]c([C@@H]2CNC(=O)C2)nc1-c1ccccc1 20599689 WYPQLICUDMNZAZ-NSHDSACASA-N 241.294 1.989 0 50 BDAA O=C(O)C[C@H](c1ccccc1)n1ccnn1 140713759 VBEYHLZQURGIHP-SNVBAGLBSA-N 217.228 1.342 0 50 BDAA Cc1nc(CO)n(-c2ccc(Cl)cc2)n1 65381428 LOXHQSXUKYOJHZ-UHFFFAOYSA-N 223.663 1.721 0 50 BDAA O=C(Nc1cccc2[nH]ccc12)[C@@H]1CNCCO1 262622422 QBLMWMBDMCIWOC-LBPRGKRZSA-N 245.282 1.095 0 50 BDAA CCC(=O)[C@H]1C(=O)OC[C@H]1Cc1ccccc1 43763402 ZAGWKMJBSYQQDP-YPMHNXCESA-N 232.279 1.997 0 50 BDAA C[C@H]1Cc2cccc(C(=O)N3CCOCC3)c2O1 252483555 FEXFJMWTEOSPQM-JTQLQIEISA-N 247.294 1.482 0 50 BDAA C[C@H]1CN(CCCCCF)C[C@H](CO)O1 252480676 CCHATHHODYUEIF-WDEREUQCSA-N 219.300 1.208 0 50 BDAA CCN(Cc1cn(C)nn1)C(=O)C1[C@H]2CCC[C@H]12 329465519 RJLYMZVJYWCNSU-QWRGUYRKSA-N 248.330 1.210 0 50 BDAA CS(=O)(=O)c1cc(F)c(F)cc1F 38537460 YEDVSIZGMYQNOU-UHFFFAOYSA-N 210.176 1.507 0 50 BDAA in-vitro Fc1ccccc1C1=NC2=NC=CCN2C1 215765956 MPPLJXVJYCTWDS-UHFFFAOYSA-N 215.231 1.814 0 50 BDAA OC1(CCN[C@@H]2CCCOCC2)CCOCC1 329181466 OFHIZSWATPQBBD-GFCCVEGCSA-N 243.347 1.077 0 50 BDAA CCC(=O)N1CC[C@H](NC(=O)[C@H]2CC2(C)C)C1 127674400 UIPPBECFNLOTMJ-VHSXEESVSA-N 238.331 1.160 0 50 BDAA C[C@H]1[C@@H](C)SCCN1C(=O)CCCN 157708947 SRARLJLXORQYSQ-DTWKUNHWSA-N 216.350 1.078 0 50 BDAA COc1cc([C@H](C)O)c(Br)cn1 216652833 ODSIIKZMHFFCMI-YFKPBYRVSA-N 232.077 1.906 0 50 BDAA COC(=O)[C@]12C[C@]3(OC)c4ccccc4[C@H]1[C@@H]32 44143967 AXFJGZKESACHAT-UNJBNNCHSA-N 230.263 1.818 0 50 BDAA C[C@@H]1CNS(=O)(=O)c2ccc(F)cc2C1 199911566 XQUBZJWLVQKALZ-ZETCQYMHSA-N 229.276 1.296 0 50 BDAA COCc1cc(NCCc2ccnn2C)ncn1 95363385 LWTJFHQLURWGND-UHFFFAOYSA-N 247.302 1.011 0 50 BDAA C[C@@H](NC(=O)c1csnn1)C(C)(F)F 334696026 JJJOZVQFYCWROW-SCSAIBSYSA-N 221.232 1.312 0 50 BDAA COC(=O)C1CN(c2ccc(C=O)cc2)C1 97757006 VLIMBCMXHJLGOO-UHFFFAOYSA-N 219.240 1.108 0 50 BDAA Cn1nccc1CN1CCCC[C@H]1c1nc[nH]n1 182749961 GYWRSVXUTYTIFD-NSHDSACASA-N 246.318 1.265 0 50 BDAA C[C@H]1COCCN1C(=O)[C@@H]1[C@H]2CCC[C@H]21 345365419 XKUUTNOQGSUPAZ-UKKRHICBSA-N 209.289 1.280 0 50 BDAA O[C@H]1[C@@H]2CC=CC[C@@H]2[C@@H](O)[C@@H]2CC=CC[C@@H]12 247707112 FXTUOZRVNGJWKI-HUXGKSLCSA-N 220.312 1.887 0 50 BDAA CCOC(=O)c1ncc(Br)cc1O 299890348 XZUPMMSERLIHCL-UHFFFAOYSA-N 246.060 1.726 0 50 BDAA CC1(C)CCC(CNC[C@@H](O)CO)CC1 308907770 LTMWUMJEJVTYGX-LLVKDONJSA-N 215.337 1.146 0 50 BDAA C=CC(=O)NCc1nc2ccccc2o1 1338390652 WEGQGEBMUDUAFB-UHFFFAOYSA-N 202.213 1.630 0 50 BDAA CCC(CC)(CO)CN(C)C(=O)c1cc[nH]c1 952965961 BLTMXLBBWJYSHB-UHFFFAOYSA-N 238.331 1.885 0 50 BDAA C[C@@H](O)CS(=O)(=O)c1ccccc1Cl 192389196 IHYWBUCWYDUUKQ-SSDOTTSWSA-N 234.704 1.495 0 50 BDAA C[C@@H]1CC(C)(C)C[C@H]1NCC(C)(C)C(N)=O 193124510 YPLZXHGHHJIEFG-NXEZZACHSA-N 226.364 1.912 0 50 BDAA C[C@H](CO)CS[C@H]1C[C@@H](C)OC1=O 195532553 DQIWBTCXKTXIFD-PRJMDXOYSA-N 204.291 1.052 0 50 BDAA CN(CC(=O)O)C(=O)c1cscc1C(F)F 717205617 TYELWPSZLVSWRQ-UHFFFAOYSA-N 249.238 1.842 0 50 BDAA C=CC(=O)N1CCC[C@H]1[C@H]1CCCCO1 725634699 GXRSLRVOCIVZTN-WDEREUQCSA-N 209.289 1.733 0 50 BDAA CC(C)CS(=O)(=O)C[C@@H](O)c1ccccc1 1615575713 PYYJQGITPRZEJE-GFCCVEGCSA-N 242.340 1.791 0 50 BDAA NCc1nnc(NC[C@H]2CC23CCCCC3)o1 1772707305 NPMQGRMZIPCZSK-SECBINFHSA-N 236.319 1.911 0 50 BDAA CC(=O)c1cccc(Nc2nncc(O)n2)c1 8741151 ZWFSRPMYMPPBIE-UHFFFAOYSA-N 230.227 1.523 0 50 BDAA C[C@@H]1C[C@@H](NC(=O)OC(C)(C)C)CN1 138165522 HBFRNKXGNAOUDC-HTQZYQBOSA-N 200.282 1.262 0 50 BDAA in-vitro CCc1ccc(CNc2ncn[nH]2)cc1 5908635 NGTMWYNVPKYNJP-UHFFFAOYSA-N 202.261 1.979 0 50 BDAA Cc1c(C)c2c(O)cc(O)cc2oc1=O 5955841 YWBBXTBWPUJUMI-UHFFFAOYSA-N 206.197 1.821 0 50 BDAA biogenic Cc1cc(C(=O)O)nc(N2CCCCC2)n1 11729646 SHPZZQLFUMCWFR-UHFFFAOYSA-N 221.260 1.474 0 50 BDAA CC(=O)N/C(=C\c1ccccc1)C(=O)O 4521087 XODAOBAZOQSFDS-YFHOEESVSA-N 205.213 1.248 0 50 BDAA in-vitro O=C(OC[C@@H]1CCCO1)c1cccc(O)c1 10283260 WCYQVZUFFQIUJO-NSHDSACASA-N 222.240 1.728 0 50 BDAA in-vitro CCc1nc(-c2ccc(C(=O)O)cc2)no1 12359677 FKTMJZFSKHVEBY-UHFFFAOYSA-N 218.212 1.997 0 50 BDAA in-vitro NC(=O)c1nc(Cc2ccc3c(c2)CCC3)no1 904037828 PQHJUKHFWBQUJO-UHFFFAOYSA-N 243.266 1.248 0 50 BDAA C=CC(=O)N1CC[C@@](O)(Cc2cccc(F)c2)C1 1776003553 XCCWTHDXOFDKEE-CQSZACIVSA-N 249.285 1.518 0 50 BDAA CCCCN1C(=O)[C@H]2CC(=O)CC[C@H]2C1=O 100053819 MJPGYDKHGVVPDN-ZJUUUORDSA-N 223.272 1.141 0 50 BDAA CCN(C)C1=NC[C@H](c2ccccc2)N1 2325771421 OWOPCLYYRGJBGO-LLVKDONJSA-N 203.289 1.639 0 50 BDAA CC(C)(C)OC(=O)N1CC([C@@H](F)C(=O)O)C1 129962977 JHUOTBNUINIFDO-SSDOTTSWSA-N 233.239 1.276 0 50 BDAA O=S(=O)(c1ccc2ncccc2c1)N1CCC1 2325783133 ZVABUAHYJYLAIO-UHFFFAOYSA-N 248.307 1.629 0 50 BDAA CCc1ccc(N2C[C@H](C(=O)OC)CC2=O)cc1 41519 BQCUCIJLORCUIS-LLVKDONJSA-N 247.294 1.775 0 50 BDAA Cc1oc(C(N)=O)nc1-c1ccccc1 107595 KXKQKYFDXOGONP-UHFFFAOYSA-N 202.213 1.749 0 50 BDAA Cc1ccc(OC[C@@H](O)CN2CCCC2)cc1 177590 CHVBUZXSWTYODQ-ZDUSSCGKSA-N 235.327 1.831 0 50 BDAA CCn1ccnc1[C@H](O)c1ccccc1 237706 BNUDWMKLJGIKBB-LLVKDONJSA-N 202.257 1.985 0 50 BDAA COC(=O)C[C@@H]1C[C@H](C(=O)OC)C1(C)C 394585 RFRMLUSQJNLFME-JGVFFNPUSA-N 214.261 1.385 0 50 BDAA CCCCN(CC)C(=O)C(=O)OCC 2747775 DQDRNHKWAGDXBH-UHFFFAOYSA-N 201.266 1.198 0 50 BDAA Cc1cc(C(=O)NCCCC(=O)O)c(C)o1 2578341 KRTLPGFYQHBOMC-UHFFFAOYSA-N 225.244 1.491 0 50 BDAA CCn1c2ccccc2c2nn(C)c(=N)nc21 2848437 DRLZXTGDSHAAPZ-UHFFFAOYSA-N 227.271 1.422 0 50 BDAA CCCCOC(=O)CSc1nnc(N)s1 2875065 SWTKSJFOHXGULW-UHFFFAOYSA-N 247.345 1.556 0 50 BDAA CCCCNC(=O)C(=O)Nc1cccc(C)c1 2994291 WKMYFFHHVNUQHB-UHFFFAOYSA-N 234.299 1.850 0 50 BDAA CCc1ccc(NC(=O)C(=O)NC2CC2)cc1 3073543 ZPCJVIJAUZSFFW-UHFFFAOYSA-N 232.283 1.466 0 50 BDAA O=C(O)c1ccc(OC[C@H]2CCCO2)cc1 3286652 NWLNPDFDAPBKDB-LLVKDONJSA-N 222.240 1.943 0 50 BDAA Nc1nc(COc2ccc(Cl)cc2)n[nH]1 4227405 QWLOUESCFKHRED-UHFFFAOYSA-N 224.651 1.619 0 50 BDAA CCOC(=O)[C@H]1C(=O)[C@@]2(C)C=C[C@H]1C2(C)C 101093552 OTHDSHPQGPLGIV-JRKPZEMJSA-N 222.284 1.967 0 50 BDAA C[C@H]1CNC(=O)CCN1C(=O)OC(C)(C)C 66324238 JGCIQHSEGIAOBO-QMMMGPOBSA-N 228.292 1.132 0 50 BDAA CC(=O)N1CCO[C@@H](c2ccccc2)[C@H]1C 25724952 ZZGGQYMSRNYALW-ZWNOBZJWSA-N 219.284 1.995 0 50 BDAA C=CC(=O)N1CCC[C@H](c2nncn2C2CC2)C1 328599262 RCDJTNUBMACCSL-JTQLQIEISA-N 246.314 1.505 0 50 BDAA CCOC(=O)[C@H](C)N1C[C@H](C)O[C@H](C2CC2)C1 328588765 OSFXFTNHHMORHX-NHCYSSNCSA-N 241.331 1.437 0 50 BDAA CC1(C)C[C@H]1C(=O)Nc1cncc(C(=O)O)c1 232784313 NHUGECNPZDEOAF-VIFPVBQESA-N 234.255 1.764 0 50 BDAA CCOC[C@H](NC(=O)OC(C)(C)C)C(=O)O 2583262 KNBDVSSESAKBJM-ZETCQYMHSA-N 233.264 1.001 0 50 BDAA in-vitro Cn1cc(Br)c2cc[nH]c2c1=O 146684175 SGOWUUBRFPHUIG-UHFFFAOYSA-N 227.061 1.629 0 50 BDAA C[C@H]1C[C@@H]1NC(=O)NCc1noc(C2CC2)n1 332766123 SPHIKPLKSNJGFA-XPUUQOCRSA-N 236.275 1.155 0 50 BDAA C[C@H]1Nc2ccc(C(=O)O)cc2NC(=O)[C@@H]1C 157836566 IOXGTTCBYJXFLD-RNFRBKRXSA-N 234.255 1.773 0 50 BDAA COC(=O)c1cccc([C@@H]2CCCN2)c1 44135342 IXMKHFGBZYSDRQ-NSHDSACASA-N 205.257 1.898 0 50 BDAA CCOc1ccc(-c2noc(N)c2C(N)=O)cc1 40488489 SHSPGUZFWCPJBI-UHFFFAOYSA-N 247.254 1.421 0 50 BDAA COC(=O)c1nn(C(=O)OC(C)(C)C)cc1N 91302168 NREJJSGJYLCPKQ-UHFFFAOYSA-N 241.247 1.035 0 50 BDAA CC(C)(NCCC(=O)O)[C@H](O)c1ccccc1 96027928 WZMLDCYMWDZKHJ-GFCCVEGCSA-N 237.299 1.563 0 50 BDAA CNC(=S)N(C)c1ccc(N(C)C)cc1 242548846 LWBJELGLWIIBRX-UHFFFAOYSA-N 223.345 1.693 0 50 BDAA CCO[C@@H](C)C(=O)Nc1nnc(CC)s1 298484137 XTXBZWHDLUXPNH-LURJTMIESA-N 229.305 1.464 0 50 BDAA CCOC(=O)c1cc(O)nc(C(F)(F)F)c1 259749659 SZWHWKXCIQTTTJ-UHFFFAOYSA-N 235.161 1.983 0 50 BDAA COc1ccc(N[C@@H](C)[C@H]2CCOC2)cn1 183860251 OEAQWMVLIQTNMT-UWVGGRQHSA-N 222.288 1.927 0 50 BDAA Cc1ncc(C(=O)NCC[C@H]2CCOC2)c(C)n1 534585838 FRVBMLMWAYMOOB-NSHDSACASA-N 249.314 1.250 0 50 BDAA COC(=O)c1n[nH]c(C2CC2)c1Cl 44242571 OOKFUXXHWSSFEQ-UHFFFAOYSA-N 200.625 1.727 0 50 BDAA in-vitro COC[C@H](C)NCc1ccc2nc(C)[nH]c2c1 584890074 CGNJHVNDUNCBST-VIFPVBQESA-N 233.315 1.996 0 50 BDAA Cc1cc2c[nH]nc2cc1[C@@H]1C[C@H](C)[C@H](N)CN1 757213818 RBCUFBRFENJLTC-BHYNMZESSA-N 244.342 1.869 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2CC(=O)[C@H]2C1 66339688 SSFIFLZYPGAHGB-SFYZADRCSA-N 211.261 1.442 0 50 BDAA in-vitro Cc1ccc(C)c(OCCCNC(=N)N)c1 71523436 DDINKDSPKATSPD-UHFFFAOYSA-N 221.304 1.555 0 50 BDAA CCN(CC)C(=O)CN1CCSCC[C@@H]1C 170616720 DYLCWCXZWSZKHK-NSHDSACASA-N 244.404 1.682 0 50 BDAA Cc1ccc2oc(CNc3nnn[nH]3)cc2c1 170603099 MKUWLHIPLPBTJC-UHFFFAOYSA-N 229.243 1.866 0 50 BDAA COC(C)(C)CCNc1cc(N)ncn1 711908317 RYEMWYUDZUHCAP-UHFFFAOYSA-N 210.281 1.286 0 50 BDAA O=C(Nc1cccc(CO)n1)c1ccoc1 195577480 UGFMPPIFJJOBKQ-UHFFFAOYSA-N 218.212 1.419 0 50 BDAA NS(=O)(=O)CCCC1CCCCC1 156952698 SZRBYKUATGPQLG-UHFFFAOYSA-N 205.323 1.635 0 50 BDAA OC1CCN(Cc2ccc3c(c2)OCO3)CC1 42082 JDOJDJKVZDSKRE-UHFFFAOYSA-N 235.283 1.372 0 50 BDAA Clc1cc(Cl)nc(CN2CCC2)n1 306195321 IFUHNQFRIPRDDW-UHFFFAOYSA-N 218.087 1.989 0 50 BDAA CC1(C)SC(C)(C)N(C=O)[C@@H]1C(=O)O 4794462 QEIKJZZSMZXSAI-ZCFIWIBFSA-N 217.290 1.160 0 50 BDAA in-vitro CCOC(=O)Nc1nnc(S)s1 5796425 OKJDHIGLNFMGQQ-UHFFFAOYSA-N 205.264 1.395 0 50 BDAA in-vitro COc1ccc(-c2[nH]ncc2C(=O)O)cc1 8700062 YNHHGNUVCCLFDC-UHFFFAOYSA-N 218.212 1.784 0 50 BDAA in-vitro CCCCOC[C@@H](O)C[S@](=O)CCCC 5951551 LCJUJUKBZGNUER-ABAIWWIYSA-N 236.377 1.713 0 50 BDAA Nc1nc(-c2cccc(F)c2)cc(=O)[nH]1 16667149 HBCRNPHZHNBERP-UHFFFAOYSA-N 205.192 1.158 0 50 BDAA COc1cccc(CN2CCN(C)CC2)c1 19536649 VZRVGYGKOWCUPU-UHFFFAOYSA-N 220.316 1.443 0 50 BDAA CN1C(=O)/C(=C\c2ccccc2O)OC1=S 4579067 PNOWZCYWVFSOMA-RMKNXTFCSA-N 235.264 1.507 0 50 BDAA Cc1ccc(CN2CCN(CCO)CC2)c(C)c1 19606780 VBRFPISKYBCDAO-UHFFFAOYSA-N 248.370 1.413 0 50 BDAA CCCCCCSCc1nc(N)nc(N)n1 127355155 PNVGGSLDKRLTPO-UHFFFAOYSA-N 241.364 1.850 0 50 BDAA CC(C)(C)OC(=O)N[C@H]1CCC[C@H]1N 36378474 PAXDIBGWURAVIH-SFYZADRCSA-N 200.282 1.391 0 50 BDAA in-vitro Cc1c[nH]nc1CN1CCO[C@@H](c2ccco2)C1 334172058 BIZIUOYOJVPOFK-CYBMUJFWSA-N 247.298 1.885 0 50 BDAA O=C([C@@H]1CC12CCCCC2)N1C[C@H](O)C2(CC2)C1 334919020 MONVIOAFIKHOLD-RYUDHWBXSA-N 249.354 1.940 0 50 BDAA CN(CC(C)(C)O)C(=O)[C@]1(C)CC1(F)F 335553411 CIDATSJAWNTMOJ-VIFPVBQESA-N 221.247 1.261 0 50 BDAA Cc1ccc(O)cc1C(=O)N[C@@H]1C[C@H]2OCC[C@@H]12 1074628232 JNGKAVYEMAXNBY-CYZMBNFOSA-N 247.294 1.608 0 50 BDAA COC(=O)[C@]12C[C@@H]3C[C@@H](C[C@@H](C1)[C@@H]3N)C2 1857775573 IXBLQWDWMIYKKE-OFKSJOQMSA-N 209.289 1.313 0 50 BDAA O=C(NC1CCCC1)C1(c2cc[nH]n2)CCC1 2325806142 YRWBGSLWHOKXMI-UHFFFAOYSA-N 233.315 1.890 0 50 BDAA COc1cc(OC)c2c(c1)C(=O)O[C@@H]2OC 57102 JNVLFUCEKYADLU-NSHDSACASA-N 224.212 1.519 0 50 BDAA CCc1cccc(C)c1N1C[C@H](C(=O)O)CC1=O 151456 VOEGRWXDUVMFJV-LLVKDONJSA-N 247.294 1.995 0 50 BDAA CN(CCCCN)C(=O)OC(C)(C)C 2585672 CIZQQISFIQZTDF-UHFFFAOYSA-N 202.298 1.592 0 50 BDAA in-vitro CC(C)NC(=O)c1ccc(C(=O)NC(C)C)nc1 473830 AYCVBRRIZDZGNF-UHFFFAOYSA-N 249.314 1.358 0 50 BDAA Cc1ccc2cc(CCC(=O)O)c(=O)[nH]c2c1 3985150 SPTGORMPTISHFL-UHFFFAOYSA-N 231.251 1.854 0 50 BDAA biogenic COCc1nc(-c2ccc3c[nH]nc3c2)nn1C 2356169141 MEPXABIITUZWDR-UHFFFAOYSA-N 243.270 1.505 0 50 BDAA Cc1nn(CCC(=O)O)c(=O)c2ccccc12 4542368 JPTHBLUOBPHXEN-UHFFFAOYSA-N 232.239 1.180 0 50 BDAA CC(C)(C)OC[C@@H](O)CN1CCCCC1 7636311 HRXRETBQSYBCRR-NSHDSACASA-N 215.337 1.648 0 50 BDAA O=C(O)[C@@H]1CCc2nnc(Cl)cc2C1 306921029 OXAORJYAGTVYSW-RXMQYKEDSA-N 212.636 1.320 0 50 BDAA CC(=O)c1nc(N2CCOCC2)sc1C 307043591 NBTGSQQXFGLRBE-UHFFFAOYSA-N 226.301 1.491 0 50 BDAA C=CC(=O)N1CCC[C@H](n2nc(C)nc2C)C1 328599420 RQZDBPSBJDNZAK-NSHDSACASA-N 234.303 1.244 0 50 BDAA O=C(O)CN1CCO[C@@H](CCc2ccccc2)C1 71763467 HFBGBKLGLNEURJ-ZDUSSCGKSA-N 249.310 1.405 0 50 BDAA C[C@H](NC[C@H](CO)[C@@H]1CCOC1)[C@@H]1CC1(C)C 360766428 SCTYPVDJCBNWHD-LOWDOPEQSA-N 241.375 1.656 0 50 BDAA Cc1cc(N2CCCO[C@H](CF)C2)ccn1 334725291 PBTXHRKYSVIQOF-GFCCVEGCSA-N 224.279 1.955 0 50 BDAA CN(C)c1nccc(N2CC[C@@H](F)C2)n1 450607008 VVBDGNADAKJIFM-MRVPVSSYSA-N 210.256 1.091 0 50 BDAA CC(C)(CN)C(=O)Nc1cc(F)ccc1O 335512291 ROIOWLZLIFBNLI-UHFFFAOYSA-N 226.251 1.455 0 50 BDAA O=C(Cc1ccc(O)cc1)N1CCCC1 82265531 CUYJAPQSGIWKOU-UHFFFAOYSA-N 205.257 1.557 0 50 BDAA O=C(O)c1ccc(CN2CCCCC2)nc1 84192637 HQKGSCYSGWIXEN-UHFFFAOYSA-N 220.272 1.766 0 50 BDAA CNCc1cc(-c2cccc(OC)c2)n[nH]1 221175264 MQJXUWRRNGREMT-UHFFFAOYSA-N 217.272 1.805 0 50 BDAA CC(C)C1(C(C)C)OC[C@@H](CCO)O1 95919782 XFPZNMFFBDUEGH-SNVBAGLBSA-N 202.294 1.793 0 50 BDAA CC[C@@H](NC(=O)c1ccoc1C)[C@H]1C[C@H](O)C1 253412119 PYGSUWKYJHZYEQ-CKYFFXLPSA-N 237.299 1.867 0 50 BDAA CC[C@@H]1C(=O)Nc2c(OC)cccc2C(=O)N1C 534590056 ZBEBRBPXKMCDSE-SECBINFHSA-N 248.282 1.498 0 50 BDAA CCOC(=O)[C@H]1C[C@H]1NC(=O)OC(C)(C)C 75824244 WQCFOWMOJLYSPS-JGVFFNPUSA-N 229.276 1.463 0 50 BDAA in-vitro CC[C@H](CSC)N(C)C(=O)c1cncnc1 273690890 HSLNWOOSWMVLML-SNVBAGLBSA-N 239.344 1.690 0 50 BDAA C[C@@H]1CSCCN(c2ncc(F)cn2)C1 277450781 PKFABGMSXIQWQE-QMMMGPOBSA-N 227.308 1.805 0 50 BDAA Cn1ccnc1CC(=O)Nc1ccc(F)cc1 169929380 LSOGDPXNPCGCFY-UHFFFAOYSA-N 233.246 1.740 0 50 BDAA Cc1cc(Cn2cc(F)ccc2=O)on1 190744970 PINPEJLSGFEIKT-UHFFFAOYSA-N 208.192 1.332 0 50 BDAA CC(C)(C)[C@@H](CO)NCc1cncs1 194633540 QRRBYCJGTADCSO-SECBINFHSA-N 214.334 1.640 0 50 BDAA Cc1nc2cc(-c3ccnn3C)cnc2n1C 585091944 SMRLQEFOKKQJFS-UHFFFAOYSA-N 227.271 1.677 0 50 BDAA CC1(C)CNC(=O)[C@H]1NC1CCCCC1 585116988 OLRWNHPOYCMBCP-SNVBAGLBSA-N 210.321 1.433 0 50 BDAA NC1CCC2(CC1)C[C@H]2C(=O)NCC1CC=CC1 1615546083 JQNWAAJSWJJVLE-OWYJLGKBSA-N 248.370 1.976 0 50 BDAA CC(=O)c1c(F)ccc(F)c1C(=O)O 2570143 IHGWIRJWNPNDTJ-UHFFFAOYSA-N 200.140 1.866 0 50 BDAA in-vitro CCOC(=O)[C@@H]1CCCc2sc(N)nc21 8730231 NNEBHSVVRNIDMV-ZCFIWIBFSA-N 226.301 1.708 0 50 BDAA in-vitro Cc1nc(Cl)cc(N2CCN(C)CC2)n1 14007730 ATBBOBNXQPZNLG-UHFFFAOYSA-N 226.711 1.190 0 50 BDAA in-vitro Nc1cc(F)c(Br)cc1N 16159798 NDXWAQNAHFBGML-UHFFFAOYSA-N 205.030 1.753 0 50 BDAA in-vitro NCc1cccc(NC(=O)[C@@H]2CCCO2)c1 21958468 CIRAABQZDSQPHA-NSHDSACASA-N 220.272 1.263 0 50 BDAA in-vitro C[C@@H](NC(=O)OC(C)(C)C)[C@H]1CCNC1 34217330 HJUZGKGDCUOVML-BDAKNGLRSA-N 214.309 1.509 0 50 BDAA in-vitro c1ccc2c(c1)CC[C@@H](NCCn1ccnn1)C2 123683346 SNDJSRBKNOXQRL-CQSZACIVSA-N 242.326 1.425 0 50 BDAA CC(C)[C@H](NC(=O)C1CCCCC1)C(=O)O 12382009 XYLGNAIAXWHHNJ-JTQLQIEISA-N 227.304 1.792 0 50 BDAA CC(C)CNCc1ccc(OCCO)cc1 12382292 HUPBWKKWMHUZDD-UHFFFAOYSA-N 223.316 1.803 0 50 BDAA C[C@H](OC[C@@H]1COc2ccccc2O1)C(=O)O 160492996 JYRPSTXKCHEJTB-DTWKUNHWSA-N 238.239 1.316 0 50 BDAA CNc1ccccc1CN[C@H]1C(=O)NCC1(C)C 952876670 DJDORKCBMCTUDH-LBPRGKRZSA-N 247.342 1.343 0 50 BDAA COC(=O)c1cncc2cc(C(=O)O)ccc12 1775954770 IBDLHXSACIWEEA-UHFFFAOYSA-N 231.207 1.720 0 50 BDAA CNc1ccc(NC(=O)[C@H]2CCCCO2)cn1 262313006 ZGMRUZOQPUCWDW-SNVBAGLBSA-N 235.287 1.631 0 50 BDAA CCC(CC)CNC(=O)N1CC[C@H](CO)C1 304336284 XKDPRZHDSHWYME-NSHDSACASA-N 228.336 1.446 0 50 BDAA Oc1cccn2c(Br)cnc12 259608616 ZAUWYBWMGBKDPV-UHFFFAOYSA-N 213.034 1.802 0 50 BDAA CC(C)(CO)NC(=O)c1ccc(F)cc1 456825 BWHDJYZLGQXNDU-UHFFFAOYSA-N 211.236 1.326 0 50 BDAA CC(C)N1CC[C@@H](N[C@H](C)c2ncc[nH]2)C1=O 225634635 JMDGKLUQNKUBDU-NXEZZACHSA-N 236.319 1.070 0 50 BDAA Cc1cc(C)c2c(n1)sc1c(=O)[nH]nnc12 9235139 OMSPNPZOOBFHBR-UHFFFAOYSA-N 232.268 1.545 0 50 BDAA CC[C@@H]1NC(=O)c2ccccc2N(C)C1=O 20102349 LNYBFCDOYVIIEI-VIFPVBQESA-N 218.256 1.171 0 50 BDAA COc1c(CC(=O)O)ccnc1C(F)(F)F 309401827 TVQSGHJYBXTNMS-UHFFFAOYSA-N 235.161 1.736 0 50 BDAA C/C(=C\C(=O)N1CCC[C@H](C(=O)O)C1)C1CC1 128513903 DTVHFHGCZCDNQW-DJYGCBNOSA-N 237.299 1.666 0 50 BDAA CC(=O)Nc1ccc2c(c1)CNCCO2 261532852 KKPZBHCZOYOFRF-UHFFFAOYSA-N 206.245 1.127 0 50 BDAA CN(CC(F)(F)F)C(=O)[C@@H]1CCCS1 334212533 RQKFIIWPWBUCCO-LURJTMIESA-N 227.251 1.903 0 50 BDAA CCS(=O)(=O)C[C@H](C)Nc1cc(C)ccn1 129149763 SPNYIWJQVQWRCI-JTQLQIEISA-N 242.344 1.625 0 50 BDAA Cc1ccc(C2=NOC3(CCNCC3)N2)cc1 72226819 FVMQNILJYQTAEF-UHFFFAOYSA-N 231.299 1.356 0 50 BDAA O=C(NCc1ccno1)c1cncc(F)c1 334574212 BQNDIWGIOHVQCE-UHFFFAOYSA-N 221.191 1.139 0 50 BDAA CCCn1ncnc1Cn1ccc(C)cc1=O 129495585 SQLUBVABJUTJSU-UHFFFAOYSA-N 232.287 1.207 0 50 BDAA C[C@H]1C[C@@H](C)CN(C(=O)c2csc(O)n2)C1 335379543 FWQFTQFXQNVLDD-OCAPTIKFSA-N 240.328 1.967 0 50 BDAA C[C@@H]1CCCC[C@H]1NC(=O)[C@H]1CCCO1 244150850 UUUXGYBRRMHDAO-GMTAPVOTSA-N 211.305 1.860 0 50 BDAA C[C@@H]1CN(C(=O)N[C@@H]2CCC[C@H]2C)C[C@@H](C)O1 252219339 YPOIGPYCGQRJKZ-DDHJBXDOSA-N 240.347 1.994 0 50 BDAA CC(C)Cn1nccc(Br)c1=O 606242781 HAMZALOVWMVNON-UHFFFAOYSA-N 231.093 1.662 0 50 BDAA C[C@@H](N(C)C(=O)C12CC(C1)C2)C(C)(C)O 627601625 MFGNVFCSRACDKB-YDNLMGDJSA-N 211.305 1.404 0 50 BDAA Nc1nc(CN[C@H]2CCCSC2)cs1 584888527 SDFVZVMNBJSWPQ-ZETCQYMHSA-N 229.374 1.711 0 50 BDAA O=C(CN1CCc2nocc2C1)N1CCCCC1 670444350 QPWRHDZQZCYHFZ-UHFFFAOYSA-N 249.314 1.045 0 50 BDAA C[C@H]1CC[C@H](CNC(=O)OC(C)(C)C)CN1 62036930 NXXUMFZHNHWZLA-UWVGGRQHSA-N 228.336 1.899 0 50 BDAA in-vitro Cc1cc(C(=O)Nc2ccncc2)cc(O)n1 132697727 AEKRBBOVKLDZOT-UHFFFAOYSA-N 229.239 1.743 0 50 BDAA CCCc1noc([C@@H]2CCN(C(C)=O)C2)n1 408225270 IZUFHEHKLHZONY-SECBINFHSA-N 223.276 1.358 0 50 BDAA CCC(CC)C(=O)NC[C@@H]1CC[C@@H](O)C1 191163415 TYRPFQLAJOPCQS-MWLCHTKSSA-N 213.321 1.700 0 50 BDAA CCCN1CCC(c2nnc(N(C)C)[nH]2)CC1 225844495 RRLPMHHOVNFRIZ-UHFFFAOYSA-N 237.351 1.460 0 50 BDAA COC(=O)c1cc(-c2cccnc2)[nH]n1 4809666 FMCBRVGTXHVAGU-UHFFFAOYSA-N 203.201 1.258 0 50 BDAA in-vitro NC(=O)Cc1cccc(C(F)(F)F)c1 5785016 YXORDBZLZWAHBB-UHFFFAOYSA-N 203.163 1.733 0 50 BDAA in-vitro Cn1ccnc1-c1nccn1CCC(C)(C)O 1857730843 ZPYZKABYUVNTBI-UHFFFAOYSA-N 234.303 1.445 0 50 BDAA Cc1c[nH]cc1C(=O)N1CCO[C@@H](CF)C1 335216226 QJOIIBBTZRUKPR-VIFPVBQESA-N 226.251 1.134 0 50 BDAA C[C@@H]1[C@@H](NC[C@@](C)(O)CN(C)C)CCC[C@H]1C 248400466 KVNDNPJAAZSNJB-ZOBORPQBSA-N 242.407 1.713 0 50 BDAA COC(=O)C1CCN(c2nc(C)cc(C)n2)CC1 12931517 IANWTRADTOJEDC-UHFFFAOYSA-N 249.314 1.483 0 50 BDAA O=c1c2[nH]ccc2ncn1Cc1ccsc1 1857680364 LKAYAMFBUBONDN-UHFFFAOYSA-N 231.280 1.834 0 50 BDAA Cc1ccc(O)c([C@@H](O)C(F)(F)F)n1 170102 BWSYNBIGBLNASM-SSDOTTSWSA-N 207.151 1.691 0 50 BDAA in-vitro CN(C)[C@H]1C[C@@H](NC(=O)c2cccn2C)C1(C)C 585129881 APTSWXIKAXDCJX-NEPJUHHUSA-N 249.358 1.484 0 50 BDAA C=CC(=O)NC1(c2ccc(OC)cc2)CC1 848979064 KXIHGCXPWWNUNY-UHFFFAOYSA-N 217.268 1.987 0 50 BDAA C=CC(=O)NCc1cccc(C(C)(F)F)n1 1875368391 NWSODANAQNCXEC-UHFFFAOYSA-N 226.226 1.996 0 50 BDAA Cc1cc(C)nc(CCNc2cnccn2)n1 32587294 GKLLCWWPACEBBB-UHFFFAOYSA-N 229.287 1.538 0 50 BDAA CNC[C@H]1CCCN(C(=O)c2ccc(N)cc2)C1 158929481 YJAOMGOZMXQCJK-LLVKDONJSA-N 247.342 1.340 0 50 BDAA Cc1nc(NCc2ccc3c(c2)CCO3)n(C)n1 162441388 IHXZHZXQPFQVNT-UHFFFAOYSA-N 244.298 1.671 0 50 BDAA N[C@@H]1CC[C@@H]1NC(=O)CCOc1ccccc1 72144793 UWJPURZGWWQOCY-NEPJUHHUSA-N 234.299 1.061 0 50 BDAA CCC(=O)NCc1ccc(CC(=O)O)cc1 630233839 HUIPTQZDPGRAIW-UHFFFAOYSA-N 221.256 1.340 0 50 BDAA CC(C)(O)C1CCN(C[C@@H]2CCCOC2)CC1 716405825 HYCFQOMVPJUUJX-LBPRGKRZSA-N 241.375 1.896 0 50 BDAA Cc1[nH]nc2c1N(C(=O)NCC1CCC1)CCC2 2325769767 KRHZGBMXCLTHGY-UHFFFAOYSA-N 248.330 1.980 0 50 BDAA Cc1nn(C(=O)N2CCOCC2)c(C)c1Cl 608398 JZHQELVGKNWVQI-UHFFFAOYSA-N 243.694 1.454 0 50 BDAA CC(=O)c1ccc(NC(=S)N(C)N)cc1 1059232 YKWNXXQUDUNIAX-UHFFFAOYSA-N 223.301 1.392 0 50 BDAA CCOC(=O)C(=O)Nc1ccc(C)c(C)c1 1624523 WGQGYKSFMHBSCC-UHFFFAOYSA-N 221.256 1.805 0 50 BDAA Cc1ccccc1NC(=O)C(=O)NCC(C)C 2967099 YFKDGYPDYHBGGI-UHFFFAOYSA-N 234.299 1.706 0 50 BDAA CCCOc1ccc(C(=O)N2CCOCC2)cc1 2774331 WGWHESCTQXATDQ-UHFFFAOYSA-N 249.310 1.948 0 50 BDAA CS(=O)(=O)Cc1c(F)cccc1F 4290599 LMBJIRVVCCTIEL-UHFFFAOYSA-N 206.213 1.509 0 50 BDAA Cc1cc(C(=O)NCCN(C)C)c(C)o1 4749996 LXVLEUMNWRGTEO-UHFFFAOYSA-N 210.277 1.188 0 50 BDAA C[C@@H]1[C@H]2[C@H]3O[C@@H](c4ccccc43)[C@@H]2S1(=O)=O 104277720 LAMDKVXWDAVDJB-FXFBJLSPSA-N 236.292 1.614 0 50 BDAA O=C(CCc1cccnc1)N[C@@H]1C[C@H]2OCC[C@@H]12 1074577078 PQMQEZBIGNHBKM-YNEHKIRRSA-N 246.310 1.308 0 50 BDAA CC(C)Oc1ccccc1[C@@H]1CC(=O)NC1=O 100652081 KNCQLKONDFDEAH-JTQLQIEISA-N 233.267 1.604 0 50 BDAA Cc1sc(N)nc1-c1cccc(C(=O)O)n1 170621869 RENSYPKKNXLVGW-UHFFFAOYSA-N 235.268 1.794 0 50 BDAA CC(=O)c1ccc(OCCC(=O)O)cc1 335969 JQVGZRZJTCMBDQ-UHFFFAOYSA-N 208.213 1.743 0 50 BDAA in-vitro CCc1nnc(S)n1-c1ccc(C(=O)O)cc1 6395519 ZHJYREFULMVPAX-UHFFFAOYSA-N 249.295 1.817 0 50 BDAA CN(C)Cc1nc(-c2ccc(CCO)cc2)no1 32597944 ICFXHOGESDAWQH-UHFFFAOYSA-N 247.298 1.333 0 50 BDAA CC(C)(C)OC(=O)NCc1ccc(O)cn1 72265969 RZEQMSGEJUDANY-UHFFFAOYSA-N 224.260 1.812 0 50 BDAA CC(=O)N[C@H]1CCN(c2ccc3cc[nH]c3n2)C1 72150706 AGQUZDOZKWSBEE-NSHDSACASA-N 244.298 1.278 0 50 BDAA FC(F)(F)C1CN(c2ncnc3[nH]ccc23)C1 335234710 YLKRHIRBULYEKY-UHFFFAOYSA-N 242.204 1.956 0 50 BDAA O=C(C[C@@H]1CCCCO1)N1CCC[C@H]1CF 335667399 OKUXFXXPFAGBST-QWRGUYRKSA-N 229.295 1.906 0 50 BDAA CC(C)(C)OC(=O)NC1CC(CN)C1 95626738 ACDLXPYQWYTZLE-UHFFFAOYSA-N 200.282 1.248 0 50 BDAA Cc1ccc2nc(-c3nccnc3N)[nH]c2n1 162935495 GOMPVGCZILZRMD-UHFFFAOYSA-N 226.243 1.306 0 50 BDAA Ic1cccc2nn[nH]c12 238584347 PGAXPOCPKLMZIW-UHFFFAOYSA-N 245.023 1.563 0 50 BDAA Cn1ncc2c(N)c3c(nc21)CC(C)(C)CC3=O 616591551 NJNPZORMVKLCKT-UHFFFAOYSA-N 244.298 1.706 0 50 BDAA C[C@@H]1CCN(c2ncccc2F)[C@H]1CO 276106960 ZFLLKEIIFIWHMI-SCZZXKLOSA-N 210.252 1.428 0 50 BDAA CCCc1cnc(N(C)C[C@@H]2CCCN2C)nc1 584888558 CICKBLTUAPVVKI-ZDUSSCGKSA-N 248.374 1.960 0 50 BDAA CCC[C@H](N)C1(O)CC(C)(C)NC(C)(C)C1 958528346 NLIGFGPXUGUTPM-JTQLQIEISA-N 228.380 1.786 0 50 BDAA CC[C@](C)(CCO)NCc1cnn(C)c1 166048595 YIZMCWDABBGZLW-LLVKDONJSA-N 211.309 1.061 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@H]2CC(O)C[C@H]2C1 91690670 DIDQRACXWWEPDZ-IUCAKERBSA-N 227.304 1.624 0 50 BDAA in-vitro CCn1ccc(C(=O)NCC2CCOCC2)n1 169750776 KYASUXYPXREPOO-UHFFFAOYSA-N 237.303 1.059 0 50 BDAA CC[C@H]1OCCC[C@@H]1C(=O)Nc1n[nH]c(C)n1 277526356 PYHGQBQUYAPGFB-DTWKUNHWSA-N 238.291 1.257 0 50 BDAA Cc1ccc(S(=O)(=O)C[C@H](C)O)c(C)c1 192389225 XADIAYHVWXVJAJ-JTQLQIEISA-N 228.313 1.458 0 50 BDAA C[C@H](N)C(=O)N1CCC[C@@H]2CCC[C@@H](C)[C@@H]21 195542312 BGLHZGJZCRWPCM-RHYQMDGZSA-N 224.348 1.761 0 50 BDAA O=C(OC[C@@H]1CCOC1)c1cccc2[nH]ncc12 729076242 NVXADXYJWOSBQP-SECBINFHSA-N 246.266 1.756 0 50 BDAA CCNS(=O)(=O)c1c(C)csc1C(=O)O 226462247 PFPADKAFTLQPRZ-UHFFFAOYSA-N 249.313 1.053 0 50 BDAA COc1nc(Br)ccc1NC=O 113219939 DTMJHPVHGALCJH-UHFFFAOYSA-N 231.049 1.421 0 50 BDAA in-vitro COC(=O)c1ccc(C(=O)Nc2cccnc2)[nH]1 431272983 CFJBAOAOHTVAQY-UHFFFAOYSA-N 245.238 1.449 0 50 BDAA O=C(O)[C@@]12CCC[C@@H](CNC1)C2(F)F 1857783191 XMRFXZJHRRENFT-POYBYMJQSA-N 205.204 1.096 0 50 BDAA N[C@@H]1CC[C@H]2CN(Cc3ccccc3)C[C@@H]12 14007980 AZKBNPLDOBTBBR-BFHYXJOUSA-N 216.328 1.856 0 50 BDAA Cn1nccc1CNC(=O)[C@H]1CC1(C)C 156404924 FEWFEOVBBUEQIT-SECBINFHSA-N 207.277 1.082 0 50 BDAA CC1(C)COCC[C@@H]1Nc1cnn(CCO)c1 1875285089 CDMKKZSUMPXBIU-NSHDSACASA-N 239.319 1.102 0 50 BDAA O=C(C1=C[C@H]2CCCCC[C@@H]12)N1CC[C@H](O)C1 1875306558 KHSKKUUONVDYOL-GRYCIOLGSA-N 235.327 1.716 0 50 BDAA Cc1noc(=O)n1Cc1ccc(Cl)s1 1875391623 LAAJRPJMHAMCTA-UHFFFAOYSA-N 230.676 1.908 0 50 BDAA Ic1cnc2c(c1)CCN2 203815235 FMLLRQGADINDSI-UHFFFAOYSA-N 246.051 1.654 0 50 BDAA NC(=O)c1ccc2c(c1)-c1ccccc1C2=O 285454 LTQNYPKKCPOQDX-UHFFFAOYSA-N 223.231 1.997 0 50 BDAA CN(Cc1ccccc1)C(=O)CCC(=O)O 377856 QVLQRCDRWHFXRF-UHFFFAOYSA-N 221.256 1.510 0 50 BDAA COC(=O)c1ccc(OC)c(COC(C)=O)c1 456068 XVRJBUQBRLZOLO-UHFFFAOYSA-N 238.239 1.545 0 50 BDAA Nc1cccc2c(S(=O)(=O)O)cccc12 1683633 DQNAQOYOSRJXFZ-UHFFFAOYSA-N 223.253 1.669 0 50 BDAA in-vivo Cc1ccc(-c2nnc3n2CCOCC3)cc1 2356141782 PHARMHLYZJFNIP-UHFFFAOYSA-N 229.283 1.826 0 50 BDAA CC[C@H](C(=O)O)n1cnc2ccccc2c1=O 4137217 CVIZXZUKXBPCJK-SNVBAGLBSA-N 232.239 1.432 0 50 BDAA CCn1cc(Nc2cc(C(=O)OC)ccn2)cn1 226178248 KUAOQRFVYFOCAS-UHFFFAOYSA-N 246.270 1.828 0 50 BDAA COCCNC(=O)NCc1ccc(F)cc1 9875680 UCANTQRTLYRLMN-UHFFFAOYSA-N 226.251 1.271 0 50 BDAA CCOC(=O)CNC(=O)[C@@H]1C[C@@H]1c1ccccc1 2774322 XABNJDWQQWFRCN-VXGBXAGGSA-N 247.294 1.469 0 50 BDAA O=C(NCCCn1ccnc1)[C@@H]1C[C@H]2CC[C@H]1C2 101752130 AMPGTEOZFIESHK-RWMBFGLXSA-N 247.342 1.826 0 50 BDAA C[C@@H]1CN(Cc2cccc(CN)c2)C[C@@H](C)O1 20284079 JCHXDLMFHVLZCH-VXGBXAGGSA-N 234.343 1.755 0 50 BDAA COc1cccc(F)c1[C@@H]1OC(=O)NC1=O 27869563 UFKAYRNOYLAMAV-QMMMGPOBSA-N 225.175 1.142 0 50 BDAA CCCN[C@H]1CCC2=C(C1)S[C@H](N)[N]2 409420675 SZELFFJGBYSIGW-OIBJUYFYSA-N 212.342 1.344 0 50 BDAA COc1ccc(NC(=O)[C@@H](C)C(=O)O)c(C)c1 122133439 KGZLZNLOXZXURW-MRVPVSSYSA-N 237.255 1.663 0 50 BDAA CCOc1cc(C)ccc1S(N)(=O)=O 39100140 KHPGWXDFJBBHPD-UHFFFAOYSA-N 215.274 1.041 0 50 BDAA O=S(=O)(O)c1cccc2c(O)cccc12 1700210 YLKCHWCYYNKADS-UHFFFAOYSA-N 224.237 1.792 0 50 BDAA biogenic,in-vitro Cc1cc(NC(=O)c2cn(C)nc2C)no1 2763888 FDYBUPBCYZEZAF-UHFFFAOYSA-N 220.232 1.277 0 50 BDAA COC(=O)/C=C\[S@@](=O)c1ccccc1 36420763 MQGITUJNEYSRAE-DANTVBBOSA-N 210.254 1.481 0 50 BDAA C[C@H]1[C@@H](N)[C@H](C)CCN1C(=O)OC(C)(C)C 238856905 XPZSDTBGIYPHNS-UTLUCORTSA-N 228.336 1.979 0 50 BDAA in-vitro COC(OC)c1cnc2c(c1)ncn2C 38534131 UIDNYSCZICDRRN-UHFFFAOYSA-N 207.233 1.260 0 50 BDAA in-vitro CNC(=O)N1CC[C@]2(C)[C@@H](C1)C2(F)F 335841907 OZAMMISJGWSVMX-HTRCEHHLSA-N 204.220 1.303 0 50 BDAA Cc1csc(=O)n1Cc1nnc(C(C)C)o1 130702370 LKMAIRSBYZOKKD-UHFFFAOYSA-N 239.300 1.773 0 50 BDAA CCOC(=O)C(C)(C(=O)CC)C(=O)OCC 222374952 XMMIWMIGHUTKQB-UHFFFAOYSA-N 230.260 1.098 0 50 BDAA CN(CC1CCC1)C(=O)N[C@H]1C[C@H]2CC[C@H]1O2 191671157 KXIOYODWONXTCW-GRYCIOLGSA-N 238.331 1.748 0 50 BDAA CS(=O)(=O)c1ccc(-c2cnc(N)cn2)cc1 96141260 WJPYCSQNYMMSQK-UHFFFAOYSA-N 249.295 1.129 0 50 BDAA Cc1n[nH]c(C2CC2)c1C(=O)N[C@H]1CC[C@@H](N)C1 97546578 YPJGDNBRJOFYSV-ZJUUUORDSA-N 248.330 1.205 0 50 BDAA COC(=O)c1cc([C@H](N)CO)ccc1Cl 250433387 UYEPCBNVDUGPTQ-SECBINFHSA-N 229.663 1.119 0 50 BDAA C[C@]12CCN(Cc3c[nH]cn3)C[C@@H]1C2(F)F 298257282 LUOGBABCNTXCEW-UWVGGRQHSA-N 227.258 1.887 0 50 BDAA O=C(NC1CC1)c1ccc(Cl)c(C(=O)O)c1 148276130 VMOYHFGFQKYUAZ-UHFFFAOYSA-N 239.658 1.930 0 50 BDAA CC(C)c1nc(N2CCC[C@H]2C(=O)O)no1 534676894 SQNFDYOWIGRYGH-ZETCQYMHSA-N 225.248 1.246 0 50 BDAA CC(C)(C)OC(=O)N[C@@H](CO)C1CC1 113991813 FRRCSAZNGYCTLR-QMMMGPOBSA-N 201.266 1.282 0 50 BDAA CC(C)O[C@H]1CN(Cc2ccsc2)C[C@@H]1O 584888306 VFLQJWFTSZTELK-RYUDHWBXSA-N 241.356 1.718 0 50 BDAA C=CC(=O)NCCn1ccc(C(F)(F)F)n1 1335288267 XIUDFRLMCVUYLQ-UHFFFAOYSA-N 233.193 1.204 0 50 BDAA CN(Cc1ccnn1C)[C@H]1C[C@H]2C[C@@H](O)C[C@H]2C1 1529184621 BZCVIUAFUZLBLW-WVKUQDAKSA-N 249.358 1.401 0 50 BDAA C[C@H]1[C@H](Cc2ccccc2)CCN1C(=O)CN 269061107 KHRRBQVDIKCTEE-AAEUAGOBSA-N 232.327 1.425 0 50 BDAA Nc1cnc(Br)cc1C(=O)O 85224539 TZANKVNNHOWWKK-UHFFFAOYSA-N 217.022 1.125 0 50 BDAA in-vitro COc1ccc([C@@H](CN)N2CCCC2)cc1 88604456 MQRPNOSBMHBKSJ-CYBMUJFWSA-N 220.316 1.791 0 50 BDAA in-vitro COCc1nc(C)cc(NCCC(C)(C)O)n1 274748296 GYZIOQLAWVSLGS-UHFFFAOYSA-N 239.319 1.504 0 50 BDAA Cc1occc1[S@](=O)CC(=O)NCC(C)C 189651834 QYUCDLVAKZIDQJ-MRXNPFEDSA-N 243.328 1.468 0 50 BDAA Cc1ccc(CS(=O)(=O)[C@@H](C)CO)cc1C 190836917 CEBRHOUZUSNZQR-NSHDSACASA-N 242.340 1.599 0 50 BDAA CCN1CCSC[C@H]1c1cnn(C)c1 191180684 UHEINIHQTXNRDJ-JTQLQIEISA-N 211.334 1.530 0 50 BDAA CC[C@]1(O)CCCN(C(=O)C2CC=CC2)C1 584889493 MHNLPELAHAZVAC-ZDUSSCGKSA-N 223.316 1.716 0 50 BDAA COCCNC(=O)CCc1ccc(OC)cc1 2753100 NNGFBUFWJQWIBU-UHFFFAOYSA-N 237.299 1.390 0 50 BDAA Cc1ccc([C@@H](C)NC(=O)c2cn[nH]c2)cn1 1857683854 OSGNCEMOMGQSFI-SECBINFHSA-N 230.271 1.604 0 50 BDAA Cn1cncc1-c1ccc([C@@H]2CNC(=O)C2)cc1 1875249103 HKTNWCRTGQASBR-LBPRGKRZSA-N 241.294 1.691 0 50 BDAA CCCc1nnc(N2C[C@H]3CCN[C@H]3C2)s1 722698921 DJFPGMBVXZEOIF-BDAKNGLRSA-N 238.360 1.289 0 50 BDAA CCO[C@@H](C(=O)N1CC[C@H](N)C1)c1ccccc1 132239872 QSDKDDAXPFYOOC-QWHCGFSZSA-N 248.326 1.324 0 50 BDAA CSC1(CNc2cnccn2)CCOCC1 266212209 GKIJIUKJPZXNKZ-UHFFFAOYSA-N 239.344 1.801 0 50 BDAA O=C(O)C1=C[C@@H](c2ccccc2)n2ncnc2N1 11729648 SHOJQYUZKRWKDJ-JTQLQIEISA-N 242.238 1.262 0 50 BDAA COC(=O)c1ccc(-n2cnc(C)c2)c(OC)c1 16698215 WENZUEPDJZOIQA-UHFFFAOYSA-N 246.266 1.976 0 50 BDAA CCCCNS(=O)(=O)c1cccc(NC)c1 202756305 SGQOAWNJZRKXNE-UHFFFAOYSA-N 242.344 1.807 0 50 BDAA Cc1cnc(-c2noc([C@H]3C[C@@H]3C)n2)nc1 225597747 FEBRUMXFZUFUGJ-YUMQZZPRSA-N 216.244 1.958 0 50 BDAA CCOC(=O)c1ccc2c(c1)ncn2C 577474 MQBXKIFEKNCNJX-UHFFFAOYSA-N 204.229 1.750 0 50 BDAA in-vitro O=C(O)c1ccc(C(=O)O)c(Cl)c1 1571070 ZPXGNBIFHQKREO-UHFFFAOYSA-N 200.577 1.736 0 50 BDAA in-vitro CC(C)(C)OC(=O)N[C@H]1[C@H]2NCCCC[C@H]21 950756084 KLSOXZVGCGFOFI-KXUCPTDWSA-N 226.320 1.652 0 50 BDAA C[C@H]1OCC[C@]1(C)NCCN1CCCCC1 309828617 XXPPZZYJYFKPQZ-OLZOCXBDSA-N 226.364 1.629 0 50 BDAA Cc1cncc(NC(=O)[C@H](N)C(F)(F)F)c1 335659707 WORDWCTUTJZHRA-ZETCQYMHSA-N 233.193 1.218 0 50 BDAA Cc1nnc(N2CC(F)(F)C[C@H]2CO)s1 368720633 ZVSPGECXEGGLKF-LURJTMIESA-N 235.259 1.053 0 50 BDAA Cc1cc(C)nc(NCc2cnc3n2CCC3)n1 719865955 VDMGLJDNTLEBNA-UHFFFAOYSA-N 243.314 1.848 0 50 BDAA CC(C)(C)OC(=O)N1CC(c2ccc(N)nc2)C1 113408432 VWZBYNYTJNRVGW-UHFFFAOYSA-N 249.314 1.998 0 50 BDAA CC(=O)Nc1ccc2c(c1)nc(C)n2C 196211 ROWOUMLFWLMDRS-UHFFFAOYSA-N 203.245 1.840 0 50 BDAA Cc1nnc(SCc2ccc(F)cc2)n1N 348725 SBSJZVKLTRMMDQ-UHFFFAOYSA-N 238.291 1.732 0 50 BDAA CC(C)[C@@H](NC(=O)Cc1ccccc1)C(=O)O 401364 FJGOZOLLBLTSIJ-GFCCVEGCSA-N 235.283 1.455 0 50 BDAA O=C(Nc1nnc(C2CC2)s1)[C@@H]1CCCO1 1054695 IJYSYPXTFWHQKR-ZETCQYMHSA-N 239.300 1.533 0 50 BDAA CC[C@]1(c2ccccc2)CNC(=S)N1 2019777 RUJRFVXLDUKDFV-LLVKDONJSA-N 206.314 1.770 0 50 BDAA OC[C@H](O)COc1cccc2ccccc12 2008503 BYNNMWGWFIGTIC-NSHDSACASA-N 218.252 1.572 0 50 BDAA in-vitro CCOP(=O)(C/C=C/C(=O)OC)OCC 2146795 ISLZPJMIALHMEC-VOTSOKGWSA-N 236.204 1.982 0 50 BDAA O=C(O)c1ccc2cc(C(=O)O)[nH]c2c1 2384034 WXXRCNKKYCNYFF-UHFFFAOYSA-N 205.169 1.564 0 50 BDAA CCC(=O)NC(=S)Nc1cccc(OC)c1 2852036 KVDWRIDJEIVHSA-UHFFFAOYSA-N 238.312 1.918 0 50 BDAA O=C(O)c1cc(Cl)c2c(c1)OCCO2 4205113 QXSSNLARLMWPIB-UHFFFAOYSA-N 214.604 1.809 0 50 BDAA CC[C@H](Oc1ccc(OC)cc1)C(=O)O 4520668 AQYSEMOXZAZTII-JTQLQIEISA-N 210.229 1.937 0 50 BDAA O=C(O)Cn1c(=O)c2c(c3ccccc31)CCC2 4717865 WUWDCYBBYOWOOG-UHFFFAOYSA-N 243.262 1.575 0 50 BDAA biogenic,in-vitro Cn1nccc1C(=O)Nc1ccc2c(c1)OCO2 6742505 PDIGLVOXXHQAHD-UHFFFAOYSA-N 245.238 1.401 0 50 BDAA CNc1ccc2nnc(-c3ccccc3F)n2n1 225577589 BMVRIOGVZFHXSC-UHFFFAOYSA-N 243.245 1.972 0 50 BDAA O=C1CCN(c2nccc(C(F)(F)F)n2)CC1 8730121 LRQIUBQSDLJYKI-UHFFFAOYSA-N 245.204 1.665 0 50 BDAA C[C@@H]1C[C@@H]1C(=O)N[C@H](C(=O)O)c1cccs1 133855320 WMMCVDNOTYALLG-FJXKBIBVSA-N 239.296 1.646 0 50 BDAA O=C([C@@H]1[C@H]2CCCC[C@H]21)N1CCC[C@@H](CO)C1 246960544 XLKSHBUSHLMQCZ-NDBYEHHHSA-N 237.343 1.654 0 50 BDAA O=C(OCc1ccccc1)N1C[C@@H]2C(O)[C@H]2C1 100004627 YZHMURXJGAUNBY-QWRGUYRKSA-N 233.267 1.246 0 50 BDAA O=C1Nc2cc(F)c(Br)cc2C1=O 22171399 LNXMNYMNZYJVFX-UHFFFAOYSA-N 244.019 1.723 0 50 BDAA CC(C)(C)OC(=O)N[C@H]1C[C@@](C)(N)C1 102237494 IDZXBLNHGNNOSO-GVJMRKKJSA-N 200.282 1.391 0 50 BDAA CN1CCC[C@@H]1[C@H]1CCCN1C(=O)c1cc[nH]n1 248114162 ICQWVDOCPJTOEV-VXGBXAGGSA-N 248.330 1.109 0 50 BDAA COC(=O)[C@H](N)c1ccc(Br)cc1 20246913 YERRTOUSFSZICJ-MRVPVSSYSA-N 244.088 1.622 0 50 BDAA COC(=O)[C@@H]1CCc2sc(N)nc2C1 306879097 FSQGWGDUPYAXNO-RXMQYKEDSA-N 212.274 1.003 0 50 BDAA Cc1ccc2c(=O)n(CC(=O)O)c(C)nc2c1C 66442612 BNMWTNMTRVDSPM-UHFFFAOYSA-N 246.266 1.406 0 50 BDAA COC(=O)c1cnc2ccc(N)cc2c1 115943389 UIZKPZCHRURLRV-UHFFFAOYSA-N 202.213 1.604 0 50 BDAA COCCCOc1ccc(C=O)cc1OC 8731419 QNQKDTJQKHRCEJ-UHFFFAOYSA-N 224.256 1.923 0 50 BDAA CCOC(=O)c1cc(C(F)(F)F)cnc1N 309156819 GABZTFONAMNSGO-UHFFFAOYSA-N 234.177 1.859 0 50 BDAA COC[C@@H](C)n1cnc2sc(C)cc2c1=O 32561905 HLEAUFLVKKEPPP-SSDOTTSWSA-N 238.312 1.974 0 50 BDAA Cc1nn(C)cc1CN[C@@H]1CCc2c[nH]nc2C1 328775651 KSWOZOKMFNPDQT-GFCCVEGCSA-N 245.330 1.099 0 50 BDAA CC[C@](C)(CC(=O)O)NC(=O)[C@H]1C[C@H]1C 253370508 RQWZKMWZZVGNCL-VHSKPIJISA-N 213.277 1.402 0 50 BDAA O=C(NCC1=CCCCC1)NC[C@@H]1CCCN1 333572440 MOOOLJCSVDDHMQ-LBPRGKRZSA-N 237.347 1.538 0 50 BDAA C[C@H]1SCCN(C(=O)CCCN)[C@@H]1C 157708805 SRARLJLXORQYSQ-RKDXNWHRSA-N 216.350 1.078 0 50 BDAA Cc1cc(CNC(=O)[C@@H]2CCCN2C)ccn1 334665202 DHOUGXZNNKLLCR-LBPRGKRZSA-N 233.315 1.100 0 50 BDAA CN1C[C@H]2CC[C@H](CC1=O)N2C(=O)CC1CC1 334734139 KULJREZHCAXGHQ-GHMZBOCLSA-N 236.315 1.008 0 50 BDAA CCn1ccnc1CN(C)CCc1cnn(C)c1 215167828 OPNXUOCGQUTJCQ-UHFFFAOYSA-N 247.346 1.311 0 50 BDAA C[C@@H](F)CCN1CCOC[C@@]12CCOC2 335794424 RCXOWWNNPJEQQN-MNOVXSKESA-N 217.284 1.226 0 50 BDAA CC(C)(C)[S@@](=O)CC(=O)c1ccccn1 44125741 NKLDRRLRYLDDPG-OAHLLOKOSA-N 225.313 1.812 0 50 BDAA CSCC[C@H](NC(=O)C1CC=CC1)C(=O)O 82865918 MKPMARWSLBSHGS-VIFPVBQESA-N 243.328 1.275 0 50 BDAA CC[C@H](C(=O)O)N1CCc2c(cccc2OC)C1 263579400 UQFBLLKZZVIBLN-GFCCVEGCSA-N 249.310 1.917 0 50 BDAA CCOC(=O)[C@H](CO)Cc1ccccc1 142071258 OBMFDJXMVDATQK-NSHDSACASA-N 208.257 1.401 0 50 BDAA Nc1c(O)cc(F)cc1Br 258837430 RSNLMLWVBTWKBS-UHFFFAOYSA-N 206.014 1.876 0 50 BDAA C[C@H]1c2ccccc2O[C@H]1C(=O)NCCC(=O)O 299753764 ZGOJEALZNGTMEG-QPUJVOFHSA-N 249.266 1.142 0 50 BDAA COc1ccn2c(=O)c(C)c(Cl)nc2c1 725244390 IOIFKMTWEVGWKW-UHFFFAOYSA-N 224.647 1.665 0 50 BDAA CC[C@@](C)(N)CNC(=O)NC(C)(C)C 725255124 SWTZDLOGHGGEJT-SNVBAGLBSA-N 201.314 1.212 0 50 BDAA CC[C@H](COC)NC(=O)N(CCO)[C@H](C)CC 585137425 YDMNCVNECJZGAZ-GHMZBOCLSA-N 246.351 1.214 0 50 BDAA Oc1nc2ccc(CN[C@@H]3CCCOC3)cc2[nH]1 584885033 IHPDWILYZGESGC-SNVBAGLBSA-N 247.298 1.537 0 50 BDAA CCS(=O)(=O)c1ccc(CN)cc1F 158993553 ZLWTVKLWMYSFTL-UHFFFAOYSA-N 217.265 1.078 0 50 BDAA CC[C@H]1C[C@H](C(=O)N2CCCCO2)CCO1 170603944 HUPHXPAOLWXDSF-MNOVXSKESA-N 227.304 1.746 0 50 BDAA CN1CCN=C1N1CC[C@H](C2CCCC2)C1 708848944 HLMLZHMSHCGIJR-LBPRGKRZSA-N 221.348 1.800 0 50 BDAA CCS(=O)(=O)NCc1cccc(Cl)c1 6741695 URXXCXSKMURZLG-UHFFFAOYSA-N 233.720 1.779 0 50 BDAA CC1(C)C[C@@H]1CN[C@H]1CCCS(=O)(=O)C1 223812716 FJHMEZCFJVAXAZ-ZJUUUORDSA-N 231.361 1.199 0 50 BDAA C[C@@H]1CN(Cc2cnc3ccccn23)C[C@@H]1O 351817549 WQKWEDFWYUSLAD-PWSUYJOCSA-N 231.299 1.147 0 50 BDAA COC(=O)c1ccc(C(=O)O)cc1Cl 34284923 IHWMWEIAAARWJH-UHFFFAOYSA-N 214.604 1.825 0 50 BDAA in-vitro CNC(=O)[C@@H](C)N[C@@H]1CC[C@H](C)[C@@H](C)C1 134810522 GNWSGTHKHNIYGI-UKKRHICBSA-N 212.337 1.535 0 50 BDAA COCCNCCOc1ccc(F)cc1 2930929 RVADSAJOBJVECG-UHFFFAOYSA-N 213.252 1.441 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CCC(F)(CO)CC1 14984801 BWZOULIMVKCGII-UHFFFAOYSA-N 233.283 1.718 0 50 BDAA in-vitro NCc1ccc2nc(C(=O)N3CCCC3)cn2c1 911897079 WNBUOHWKPCWHCS-UHFFFAOYSA-N 244.298 1.029 0 50 BDAA C[C@@H](CC(=O)O)NC(=O)C1CCC=CCC1 634803090 DXQXVSZXDUZWFY-VIFPVBQESA-N 225.288 1.712 0 50 BDAA O=C(c1ccc2nonc2c1)N1CCCCC1 7461 XFVRBYKKGGDPAJ-UHFFFAOYSA-N 231.255 1.849 0 50 BDAA investigational COc1ccc([C@@H]2N[C@@H](C(=O)O)CS2)cc1 138414 ZQRSXNJVEHLFCE-NXEZZACHSA-N 239.296 1.483 0 50 BDAA CNC(=O)N1CCC[C@H](Cn2cccc2)C1 141417 DHHFKZCNHXYJIE-LLVKDONJSA-N 221.304 1.540 0 50 BDAA Nc1ncc2c(n1)C[C@H](c1ccco1)CC2=O 267998 SOJUSNIBPPMLCC-ZETCQYMHSA-N 229.239 1.565 0 50 BDAA biogenic,in-vitro CCNc1ccc(S(=O)(=O)O)cc1C(=O)O 1733875 WXUAZZARGUDIHU-UHFFFAOYSA-N 245.256 1.063 0 50 BDAA O=C(CCSc1ccccc1)Nn1cnnc1 2877276 UKGSOHVIHDWWHQ-UHFFFAOYSA-N 248.311 1.531 0 50 BDAA COC(=O)c1c(NC(C)=O)sc2c1CCC2 4174260 WAZONHHQEKQOTI-UHFFFAOYSA-N 239.296 1.982 0 50 BDAA CCCNC(=O)C[C@H]1Nc2ccccc2NC1=O 4335138 CJQFCWSPHVXMOR-LLVKDONJSA-N 247.298 1.336 0 50 BDAA Cc1cc(C)nc(NC(=O)c2ccncc2)n1 4748833 WHEVRODACRGPIA-UHFFFAOYSA-N 228.255 1.741 0 50 BDAA COc1ccccc1/C=C1\NC(=S)N(C)C1=O 4754441 PHVYDKIPIPPFDP-CLFYSBASSA-N 248.307 1.383 0 50 BDAA CN(C)S(=O)(=O)Cc1ccc(Cl)cc1 4814281 FZZWXOCIIJTWAK-UHFFFAOYSA-N 233.720 1.731 0 50 BDAA CCOC(=O)c1ccc(OCC(=O)OC)cc1 6697689 QLPZFLKIHVGSIL-UHFFFAOYSA-N 238.239 1.415 0 50 BDAA Cc1ccc(NC(=O)c2ccnn2C)nc1 6715424 MLCLGMNSRNFRPT-UHFFFAOYSA-N 216.244 1.376 0 50 BDAA Cc1nc(-c2ccncc2)ncc1[C@H](C)N 54962613 WXDZIZHKEDYNPU-QMMMGPOBSA-N 214.272 1.867 0 50 BDAA OCC1(NC2CCN(c3ccncc3)CC2)CC1 142984551 PQYNBELSUDKGGR-UHFFFAOYSA-N 247.342 1.165 0 50 BDAA Cc1nc(N)ncc1C(=O)Nc1nccs1 1401205 SEDDRAFPMKXNDR-UHFFFAOYSA-N 235.272 1.076 0 50 BDAA CC[C@H](NS(=O)(=O)CC)c1nccs1 77898285 LATVDNIVFHFDJL-ZETCQYMHSA-N 234.346 1.534 0 50 BDAA Cc1ccc(-c2nc(CCN)n[nH]2)cc1 34928828 RFRWDHOJQWEWRV-UHFFFAOYSA-N 202.261 1.281 0 50 BDAA Cc1n[nH]c(=NC[C@@H]2CCCCN2C2CC2)o1 329215131 MFAIQTIPUOKGSP-NSHDSACASA-N 236.319 1.229 0 50 BDAA CCNC(=O)C[C@H]1CCCCN1CCOC 253416683 UPGWUZFXFNGWBN-LLVKDONJSA-N 228.336 1.014 0 50 BDAA c1cncc(N=c2[nH]ncn2C[C@H]2CCCO2)c1 333129347 ASEGDRQVHJEAMG-LLVKDONJSA-N 245.286 1.018 0 50 BDAA Fc1cnc(NC2CCSCC2)nc1 158910561 BMOJDPZDHVCOIZ-UHFFFAOYSA-N 213.281 1.923 0 50 BDAA COc1ccc(C)cc1[C@@H]1OC(=O)NC1=O 27863232 XDJKQMRTOMCOJX-VIFPVBQESA-N 221.212 1.311 0 50 BDAA OC[C@@H]1C[C@H](F)CN1CC1CC(F)(F)C1 334650106 DLICTSWFFVASEU-IUCAKERBSA-N 223.238 1.436 0 50 BDAA O=C(NCC1CC(F)(F)C1)N1CC(F)C1 335695181 DXNZTEUVWSCMRI-UHFFFAOYSA-N 222.210 1.395 0 50 BDAA NC[C@H]1CCCCN1C(=O)CCc1ccccn1 131194861 YPGGRBPHJCDERC-CYBMUJFWSA-N 247.342 1.354 0 50 BDAA CC(=O)c1ccc(N(C)C[C@@H](C)C(=O)O)nc1 263543339 FERVGGJDHPOAGY-MRVPVSSYSA-N 236.271 1.441 0 50 BDAA CC(=O)NCCOc1ccc(C)c(N)c1 85392074 PLYHILUFTWSEQY-UHFFFAOYSA-N 208.261 1.092 0 50 BDAA COc1ccc(Br)nc1OC 144812747 KUEBOEUQASVFTR-UHFFFAOYSA-N 218.050 1.861 0 50 BDAA CC(C)(C)OC(=O)Nc1ccoc1C(N)=O 95760934 BLJVFXIQRQPLKH-UHFFFAOYSA-N 226.232 1.726 0 50 BDAA C[C@]1(C(=O)NCCCc2ccccn2)CCCO1 269394376 CGGMMEQHPBAIDU-CQSZACIVSA-N 248.326 1.700 0 50 BDAA CCCNC(=O)CN(Cc1ccc(C)o1)OC 952993852 SKSKIEJPWZLRPN-UHFFFAOYSA-N 240.303 1.478 0 50 BDAA CC[C@@H]1CN(c2ncc(Cl)cn2)CCN1C 670452778 LSZVQXGFXMPPCR-SNVBAGLBSA-N 240.738 1.660 0 50 BDAA C=CC(=O)NCC(C)(C)C1CCOCC1 1338394465 LGBZLDXFYVODQP-UHFFFAOYSA-N 211.305 1.741 0 50 BDAA O=C1NC(=O)[C@@](c2cccs2)(C2CC2)N1 49728526 BMPPZSKGEUNDQD-JTQLQIEISA-N 222.269 1.193 0 50 BDAA in-vitro CC(C)C[C@H](N)[C@]1(O)CCCSC1 958528744 UBHCQMKYYVTJBB-UWVGGRQHSA-N 203.351 1.618 0 50 BDAA CC(C)C1(C(C)C)OC[C@H](CCO)O1 85477393 XFPZNMFFBDUEGH-JTQLQIEISA-N 202.294 1.793 0 50 BDAA in-vitro COc1cccc(CN(C)c2ccn(C)n2)n1 276425808 JBKYCXQJAPXHGI-UHFFFAOYSA-N 232.287 1.460 0 50 BDAA COC(=O)c1c[nH]c2nc(Cl)ncc12 96035817 PERSMPFYDSKYFP-UHFFFAOYSA-N 211.608 1.398 0 50 BDAA in-vitro CN(C(=O)Nc1cnns1)[C@H]1CCSC1 170612395 KZSXNUXKASQHFK-LURJTMIESA-N 244.345 1.507 0 50 BDAA CC(C)n1nnnc1CN[C@@H]1CCCC1(C)C 170607218 ZHIPOFQCTBDQSF-SNVBAGLBSA-N 237.351 1.922 0 50 BDAA Cc1c[nH]nc1C(=O)N[C@H]1CCOC(C)(C)C1 408515709 JNCZWQWWJWTWOU-VIFPVBQESA-N 237.303 1.406 0 50 BDAA CCOC(=O)[C@@H]1[C@@H](C)C=C[C@H]2CNC[C@H]21 1800414167 MADCIZQAAPTMOD-UKKRHICBSA-N 209.289 1.207 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@H](CCO)C1 21982983 OYRWWTPZWOPIOO-SECBINFHSA-N 215.293 1.626 0 50 BDAA in-vitro O=C(NCC[C@H]1CCOC1)c1cnsc1 1857685301 QYQAVNWKRNKDQK-QMMMGPOBSA-N 226.301 1.300 0 50 BDAA CC(=O)NCCOc1c(C)cccc1C 5943081 GTHYRTXTLKSMRH-UHFFFAOYSA-N 207.273 1.818 0 50 BDAA COc1cc(OC)cc([C@H](O)CNC(C)C)c1 12336854 AOFVOHIPSQYJEE-CYBMUJFWSA-N 239.315 1.735 0 50 BDAA COc1cccc(-c2ncc(C=O)cn2)c1 16678688 HTUAVCQIBHEFHE-UHFFFAOYSA-N 214.224 1.965 0 50 BDAA COc1cc(C(=O)O)nc2ccccc12 19418967 AVBKMSSLAIKOGM-UHFFFAOYSA-N 203.197 1.942 0 50 BDAA biogenic,in-vitro CC[C@H]1CN(c2ncnc3[nH]ncc23)C[C@@H](C)O1 301296295 YKKNFNOLPHTINV-BDAKNGLRSA-N 247.302 1.357 0 50 BDAA FC(F)(F)C1(C(F)(F)F)OCCO1 2556960 PQNNUQKDERZMPQ-UHFFFAOYSA-N 210.073 1.854 0 50 BDAA in-vitro O=C1NC(=O)[C@]2(C[C@H]3C[C@H]2[C@H]2CCC[C@@H]23)N1 238855451 RUZCPSMFTJYSPC-DXJNRASMSA-N 220.272 1.021 0 50 BDAA in-vitro COCCC1(c2nc([C@H]3CCOC3)no2)CC1 158949349 ICFXSCRBLFSSML-VIFPVBQESA-N 238.287 1.642 0 50 BDAA C/C=C/[C@@H](O)C(=O)NN1CCCc2ccccc21 907953152 DNWAMXSEUQUYOS-ZABGRMTBSA-N 246.310 1.407 0 50 BDAA C[C@@H]1CN(Cc2cccn2C(F)F)CC(=O)N1 952878178 ZNVDQEMDQBVXRB-MRVPVSSYSA-N 243.257 1.204 0 50 BDAA C=CC(=O)N1CCC(Cc2ccnn2C)CC1 952833575 JANAVSSHEZFRBV-UHFFFAOYSA-N 233.315 1.387 0 50 BDAA C=CC(=O)N(C[C@H](C)O)C1CCCCC1 1875381335 REWIWCKGGYQQPK-JTQLQIEISA-N 211.305 1.715 0 50 BDAA Cn1ccnc1CN1CC(C)(C)CC[C@H]1CO 621378085 NAGDEFZAEXSJHS-NSHDSACASA-N 237.347 1.403 0 50 BDAA CCCN1CCC[C@@H](NC(=O)c2cn[nH]c2)C1 584892677 XVKMZIYIQUWQJZ-LLVKDONJSA-N 236.319 1.014 0 50 BDAA C=CC(=O)N1CCC[C@H]1c1c(C)n[nH]c1C 2325883872 HCEMKWUBCDJISA-JTQLQIEISA-N 219.288 1.876 0 50 BDAA O=C1[C@H]2CCCN2C(=S)N1C1CCCCC1 98119 RDWNNSDJKHVPQK-SNVBAGLBSA-N 238.356 1.911 0 50 BDAA NC(=S)CS(=O)(=O)Cc1ccc(F)cc1 120721 AXJXBGORVIHNEY-UHFFFAOYSA-N 247.316 1.027 0 50 BDAA COC(=O)c1c(OC)cc(O)cc1OC 394567 LBECAGNUOFSIKD-UHFFFAOYSA-N 212.201 1.196 0 50 BDAA COc1ccc(O[C@@H](C)C(=O)NC(C)C)cc1 514398 WDUBUWWGEBOUIV-JTQLQIEISA-N 237.299 1.987 0 50 BDAA CN1CCC(N(C)[C@H]2CCSC2)CC1 757540 VGCCPBYPVNTBIK-NSHDSACASA-N 214.378 1.518 0 50 BDAA O=C(NC[C@H]1CCCO1)NC(=O)c1ccccc1 3168640 MRPCVMDJJNBEEH-LLVKDONJSA-N 248.282 1.305 0 50 BDAA CCCN1CCC(N(C)CC(=O)OCC)CC1 3683604 QJKQZJBGHDIDIM-UHFFFAOYSA-N 242.363 1.356 0 50 BDAA CC(C)CNc1nc(C(=O)O)cs1 3888210 UFUMUUSTRGPREF-UHFFFAOYSA-N 200.263 1.909 0 50 BDAA Nc1nc2ncc(-c3ccsc3)c(N)n2n1 4041380 LKOPFGJLDZUZJX-UHFFFAOYSA-N 232.272 1.017 0 50 BDAA O=C(NC1CCCCC1)C(=O)N1CCCC1 4694330 GHMLEEWTMIUKJX-UHFFFAOYSA-N 224.304 1.058 0 50 BDAA Cc1c(NS(C)(=O)=O)cccc1C(=O)O 61857464 VSVAPZZWDQDJHY-UHFFFAOYSA-N 229.257 1.065 0 50 BDAA O[C@@H]1Cc2ccccc2C12CCNCC2 60009103 DBCKHYVIUIDGOH-GFCCVEGCSA-N 203.285 1.225 0 50 BDAA OC[C@H](O)COc1ccc(Cl)cc1 129343 MXOAEAUPQDYUQM-QMMMGPOBSA-N 202.637 1.072 0 50 BDAA biogenic,world COC(=O)Oc1ccc(OC)c(C=O)c1 30834325 JHDYTSBRCBEKTJ-UHFFFAOYSA-N 210.185 1.653 0 50 BDAA CCCN1C[C@@H](C(=O)Nc2ccccn2)CC1=O 32497073 CIRQODKMNFIYTH-JTQLQIEISA-N 247.298 1.279 0 50 BDAA COC(=O)c1ccccc1NC(=O)/C=C\C(=O)O 31719246 DAPLTIRLFKBRQA-SREVYHEPSA-N 249.222 1.053 0 50 BDAA CNc1nc(-c2cccnc2OC)ncc1F 32576719 WPYKZXYEODBVHP-UHFFFAOYSA-N 234.234 1.728 0 50 BDAA CC(C)(C)OC(=O)NCC1(F)CCNCC1 71624133 QBENUNRDGNUPQJ-UHFFFAOYSA-N 232.299 1.603 0 50 BDAA CO[C@@H]1CC[C@H](NC(=O)c2cc(F)c[nH]2)C1 335079005 KCLFKHCAQVYODR-DTWKUNHWSA-N 226.251 1.451 0 50 BDAA C[C@H]1C[C@H](NC(=O)CC(C)(F)F)CCO1 335756565 MHDPHUSLEQBWQA-JGVFFNPUSA-N 221.247 1.715 0 50 BDAA COc1ccc([C@@](C)(O)c2ncc[nH]2)cc1 328579563 OZXYKUTZZLLBFN-GFCCVEGCSA-N 218.256 1.674 0 50 BDAA Cc1cccn(CC(=O)Nc2ccsc2)c1=O 180380587 AVLJIGUFIJOEBZ-UHFFFAOYSA-N 248.307 1.857 0 50 BDAA O=Cc1ccc(F)nc1Br 238627146 VWBNSWXSPOOISY-UHFFFAOYSA-N 203.998 1.796 0 50 BDAA COCC(C)(C)CNC(=O)Cc1ccccn1 534629717 GLHXSBSBESLYDT-UHFFFAOYSA-N 236.315 1.413 0 50 BDAA COc1ccc(-c2nc(C)ccc2C(N)=O)cn1 534585528 LLIFZKQEQDEALA-UHFFFAOYSA-N 243.266 1.560 0 50 BDAA O=C(O)c1c(Cl)cnc2c1OCCO2 66054440 FWDUNOBUPRBJMW-UHFFFAOYSA-N 215.592 1.204 0 50 BDAA in-vitro COCc1ccc(OC)c(Br)n1 66054399 GBGXVHJSYOHSJE-UHFFFAOYSA-N 232.077 1.999 0 50 BDAA in-vitro COC(=O)c1ccc(Br)nn1 91305013 LKZGTZCGPJWPSU-UHFFFAOYSA-N 217.022 1.026 0 50 BDAA in-vitro Cc1noc(C)c1NC(=O)N(C)[C@H]1CCOC1 408099816 PWIYGVDHZWUMLZ-VIFPVBQESA-N 239.275 1.544 0 50 BDAA C=CC(=O)NC[C@H]1CCC2(CCCC2)O1 709330669 IKMULOFHPPQVRZ-SNVBAGLBSA-N 209.289 1.780 0 50 BDAA C[C@H](CCN[C@H]1CCCSC1)[S@](C)=O 221365216 SFZPLFHIPZQDPK-BFVZDQMLSA-N 235.418 1.629 0 50 BDAA COc1nccnc1N(C)Cc1cnn(C)c1C 1506413737 UPMSSIUNEDPYSG-UHFFFAOYSA-N 247.302 1.164 0 50 BDAA N=[S@@]1(=O)CCN[C@@H](c2ccccc2)C1 1857783688 QMBRJYADTBMOBS-QMTHXVAHSA-N 210.302 1.378 0 50 BDAA CC(C)(C(=O)Nc1nc[nH]n1)C(F)F 336537308 DRMQKNIJSPOYJO-UHFFFAOYSA-N 204.180 1.035 0 50 BDAA C[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1N 22130031 UMBWKSXEVUZEMI-IUCAKERBSA-N 214.309 1.591 0 50 BDAA in-vitro C/C=C(\C)CN1CC[C@@]2(CCCN(C)C2=O)C1 12299272 JGGXYSGOTQHFTC-RUJPKEBESA-N 236.359 1.897 0 50 BDAA CC(C)(C)NC[C@H](O)COC1CCCC1 16648620 TXWLCOUQZDIBGN-JTQLQIEISA-N 215.337 1.695 0 50 BDAA O=C(OCc1ccccc1)N1C[C@@H]2CN[C@H]2C1 16697399 BCONCMOUSFKNCK-RYUDHWBXSA-N 232.283 1.227 0 50 BDAA CC(=O)Nc1ccc2[nH]c(=O)sc2c1 19861621 ZSDHBDFLMIYKMP-UHFFFAOYSA-N 208.242 1.548 0 50 BDAA C[C@@](O)(CN)c1ccc(Br)cc1 11803533 QJGNVTOFOKTFAU-SECBINFHSA-N 230.105 1.615 0 50 BDAA in-vitro CN(C)C[C@](C)(CC(=O)O)C(F)(F)F 1857783359 GSDBEPZZOBMOIE-ZETCQYMHSA-N 213.199 1.591 0 50 BDAA CCO[C@H]1C[C@H]1C(=O)NC(C)(C)CCC(=O)O 236962259 WKVYURLCPUKPSX-BDAKNGLRSA-N 243.303 1.171 0 50 BDAA CC(C)n1ncc(C(=O)NCc2ccco2)c1N 155391583 YCTBERLLUDHLMY-UHFFFAOYSA-N 248.286 1.569 0 50 BDAA C[C@@H]1[C@H](C(=O)O)CCCN1C(=O)c1cccnc1 263380059 XCPQMCJBKRWBMM-MWLCHTKSSA-N 248.282 1.407 0 50 BDAA Cc1nc(N)nc(N2CCc3sccc3C2)n1 310092475 GBWBUAJMBODGET-UHFFFAOYSA-N 247.327 1.386 0 50 BDAA CCOC(=O)[C@]1(O)CCCc2ccc(F)cc21 260896683 HKSODTKPLXWWFL-ZDUSSCGKSA-N 238.258 1.913 0 50 BDAA O=C(O)c1ccc(C2CC2)nc1C(=O)O 144266233 PVHUHKCZFFHXAT-UHFFFAOYSA-N 207.185 1.355 0 50 BDAA COc1cc(-c2ccc(CO)cc2)c(=N)[nH]c1C 2100483352 NGXLJVNOGVSWRD-UHFFFAOYSA-N 244.294 1.970 0 50 BDAA O=C(NC1C[C@H]2CCC[C@@H]2C1)c1cc(F)n[nH]1 2325800036 IXJPCVDFXZHZBW-HTQZYQBOSA-N 237.278 1.857 0 50 BDAA Fc1ccc(-n2cnnc2[C@H]2CCNC2)cc1 216674934 BZBJFLOMRHIQCR-VIFPVBQESA-N 232.262 1.483 0 50 BDAA CCCN1CCC(NC[C@@H]2CCCO2)CC1 182430 XIBIFYYATXSUCM-ZDUSSCGKSA-N 226.364 1.629 0 50 BDAA CC(=O)N1CCC(=O)N1c1ccccc1 184552 WSVSOHUFLIILRJ-UHFFFAOYSA-N 204.229 1.187 0 50 BDAA O=C(O)c1nc2[nH]cnc2cc1Br 2456177 RWJWYIKTECICMV-UHFFFAOYSA-N 242.032 1.419 0 50 BDAA Cc1sc2ncn3nnnc3c2c1C 4263267 NVWRFWZKVOCORD-UHFFFAOYSA-N 205.246 1.351 0 50 BDAA O=C(NC(=S)N1CCCC1)c1ccccc1 6514548 HPPZEOWGQCUSOI-UHFFFAOYSA-N 234.324 1.797 0 50 BDAA C/C(=C\c1cccs1)C(=O)NC(=N)N 308345987 VSSDHJIKYISRPD-AATRIKPKSA-N 209.274 1.161 0 50 BDAA CC(=N)c1c(O)c2ccccc2oc1=O 100287309 AXPPRQQWMUYKLG-UHFFFAOYSA-N 203.197 1.886 0 50 BDAA biogenic CC(=O)c1c(C)nn(-c2ccc(C(=O)O)o2)c1C 67871492 STPQGSXBWJSNCQ-UHFFFAOYSA-N 248.238 1.983 0 50 BDAA O=C(O)Cn1cnc(-c2ccccc2)c1 61714973 QRJDYIOTZDYGON-UHFFFAOYSA-N 202.213 1.635 0 50 BDAA CC(C)N1CCCn2nc(C(=O)O)cc2C1 67688905 UQNZFSFHNOYDPX-UHFFFAOYSA-N 223.276 1.195 0 50 BDAA CCOc1ccccc1-n1c(C2CC2)n[nH]c1=O 65431471 FTMOEOVRTREWKK-UHFFFAOYSA-N 245.282 1.837 0 50 BDAA CC(C)(C)OC(=O)N1CC2(CCCNC2)C1 38530188 ZEYUNZHFLQBWNJ-UHFFFAOYSA-N 226.320 1.607 0 50 BDAA in-vitro O=C1NC(C(=O)O)=C[C@H](C2CCCCC2)N1 34482670 HPVDCFLHYWZQCI-MRVPVSSYSA-N 224.260 1.217 0 50 BDAA O=C(O)c1ccc(Nc2cnccn2)cc1 37453541 RCWYPKUIMBVQNO-UHFFFAOYSA-N 215.212 1.918 0 50 BDAA OCCNc1nc(-c2ccsc2)ncc1F 32541225 UJXCZWWUANWFGW-UHFFFAOYSA-N 239.275 1.748 0 50 BDAA Cc1nccc(COC(=O)[C@H]2[C@H]3OCCC[C@@H]32)n1 368450236 PWCSSBFVYLJGDN-UTUOFQBUSA-N 248.282 1.253 0 50 BDAA CC1(S(=O)(=O)N[C@@H]2CC[C@H](F)C2)CC1 334536390 WIZCCEDZXSFUCJ-JGVFFNPUSA-N 221.297 1.349 0 50 BDAA COc1ccc2c(c1)[n+](=O)c1c(n2O)CCCC1 334157093 MCAKBHFMCYYGJI-UHFFFAOYSA-N 247.274 1.681 0 50 BDAA CCc1n[nH]cc1N1CCC[C@H](C(=O)O)C1 685948344 IZKGLCLQNYRWME-QMMMGPOBSA-N 223.276 1.273 0 50 BDAA C[C@@H]1CCC[C@@H]2CCCN(CC(N)=O)[C@@H]12 685945195 GNVFJLRIGNOVOF-FOGDFJRCSA-N 210.321 1.372 0 50 BDAA C[C@H](COc1ccccc1)NCc1nc(O)n[nH]1 699426720 OKGKQXABZDUOFY-SECBINFHSA-N 248.286 1.067 0 50 BDAA C=CC(=O)N1C[C@@H]2C[C@H]3C[C@H]2[C@H]1[C@H]3OC 306867771 QAJSODZKDUSVSK-NFQPTNBHSA-N 207.273 1.054 0 50 BDAA Cc1cc(Cl)c2nc(C(=O)O)cn2c1 84845545 YKIKIYMNJMODOG-UHFFFAOYSA-N 210.620 1.994 0 50 BDAA in-vitro COc1ncnc2[nH]nc(Br)c12 89222606 WIGPGRHAXNIUJM-UHFFFAOYSA-N 229.037 1.124 0 50 BDAA in-vitro Ic1cnc2ncccn12 95100084 HYNDIQDXMQWEFY-UHFFFAOYSA-N 245.023 1.334 0 50 BDAA in-vitro COCCNC(=O)CCCc1ccccc1 2882696 AQFJXZJSOIFZBQ-UHFFFAOYSA-N 221.300 1.772 0 50 BDAA CCOC(=O)c1cnc2c(C)cccn12 228970426 UBYPYDVJIQTHBW-UHFFFAOYSA-N 204.229 1.819 0 50 BDAA CC(=O)Nc1ccccc1CN(C)C[C@H](C)O 130806887 WPBWOAQPUBRWDO-JTQLQIEISA-N 236.315 1.458 0 50 BDAA C[C@@H]1CC[C@H](NC[C@]2(O)CCOC2)C[C@H]1C 248616580 AQDIBQCAKONPGF-FVCCEPFGSA-N 227.348 1.552 0 50 BDAA Nn1c(S)nnc1-c1ccc(F)cc1 18084281 KFHVTGBJHALSNP-UHFFFAOYSA-N 210.237 1.087 0 50 BDAA in-vitro O=C(O)Cc1cccc(C(F)(F)F)n1 35569946 WRPOGLABYJEOEX-UHFFFAOYSA-N 205.135 1.728 0 50 BDAA in-vitro N[C@H](Cc1ccccc1)c1nnc(NC2CC2)o1 1772706359 ZCLNPQVYYYJWFF-LLVKDONJSA-N 244.298 1.886 0 50 BDAA CC(C)(C)OC(=O)N1CC2(CC[C@@H](CO)O2)C1 205247854 IQPBJPYNUXVTEC-VIFPVBQESA-N 243.303 1.147 0 50 BDAA CC(C)(CN)CNC(=O)OC(C)(C)C 2572709 QLPCQDZWRXWROH-UHFFFAOYSA-N 202.298 1.496 0 50 BDAA in-vitro C=CC(=O)N1CCC(C[C@@H](C)C(=O)O)CC1 1857786943 QJHZZZKXGHUOFU-SECBINFHSA-N 225.288 1.522 0 50 BDAA Cn1cc([C@H](O)CN[C@H]2CC3CCC2CC3)cn1 863982387 HVLZNLSJGACVAN-DZYMPVBWSA-N 249.358 1.622 0 50 BDAA C=CC(=O)N1CCOC[C@@H]1c1ccc(F)cc1 863971035 BZXDSELPYJYHFA-GFCCVEGCSA-N 235.258 1.912 0 50 BDAA C=CC(=O)N[C@@H]1COc2cc(OC)ccc2C1 863971257 LYHQPKWKXIZLED-JTQLQIEISA-N 233.267 1.301 0 50 BDAA CC[C@H]1CN(C(=O)[C@@H](N)CC(C)C)C[C@@H](C)O1 237040041 ZJKDRENIGAOQQI-WOPDTQHZSA-N 242.363 1.386 0 50 BDAA COC(=O)c1cnn(-c2ccccn2)c1C1CC1 38537189 KJDDTEUYLRYFRF-UHFFFAOYSA-N 243.266 1.931 0 50 BDAA in-vitro Cc1nc(C)c(CN[C@H]2CCNC23CCC3)o1 903472978 YGTKMSZNLWLZMD-LBPRGKRZSA-N 235.331 1.666 0 50 BDAA CC1(CC(=O)N2CCC[C@H]2c2nn[nH]n2)CC1 720657585 MXDSWJIROWKRNF-QMMMGPOBSA-N 235.291 1.053 0 50 BDAA Nc1cc(CN2[C@H]3CCC[C@H]2COC3)ccn1 886071760 GLXIFQNTLKHYOS-RYUDHWBXSA-N 233.315 1.417 0 50 BDAA CC1(C)Cc2ccccc2C(Nn2cnnc2)=N1 334222 SOHUAWQEVZMBOG-UHFFFAOYSA-N 241.298 1.603 0 50 BDAA O[C@@H]1CCN(Cc2ccc(F)c(F)c2)C1 757219 RGPJTOUBYNQBHR-SECBINFHSA-N 213.227 1.531 0 50 BDAA COC(=O)C1=C(C)NC(=O)C[C@H]1c1cccnc1 758872 UJVQIMRBDFAXEM-JTQLQIEISA-N 246.266 1.132 0 50 BDAA CCC(=O)Nc1ccc2c(c1)C(=O)OC2 884363 TXQQNOFKJZTEOZ-UHFFFAOYSA-N 205.213 1.706 0 50 BDAA CC1(C)OC(=O)C(c2ccsc2)C(=O)O1 1628747 HAGWJJFKVFSZLP-UHFFFAOYSA-N 226.253 1.668 0 50 BDAA CC[C@H](C)NC(=O)C(=O)NC1CCCCC1 2052228 QNZXOSAXRZVRRL-VIFPVBQESA-N 226.320 1.350 0 50 BDAA CC(C)(C)NC(=O)NC(=O)c1ccccc1 3601200 BXTSGDPNLDJHMK-UHFFFAOYSA-N 220.272 1.925 0 50 BDAA CC(=O)CC(=O)Nc1ccc2c(c1)OCCO2 3643129 ZVUHXFOBHIALTK-UHFFFAOYSA-N 235.239 1.375 0 50 BDAA CS(=O)(=O)Cc1cccc(F)c1F 4290596 ACAOCXFGAIYWLY-UHFFFAOYSA-N 206.213 1.509 0 50 BDAA CC(C)(C)OC(=O)N1CCC[C@@H]2NC[C@H]21 57219124 KQJIICGAXIAFIA-DTWKUNHWSA-N 212.293 1.358 0 50 BDAA CCN(c1ccccc1N)S(C)(=O)=O 50453784 QLUNGUFYCBYEBM-UHFFFAOYSA-N 214.290 1.055 0 50 BDAA CCOC(=O)[C@@H](N)Cc1ccccc1F 57330587 ZTULYDVGYZKRTP-JTQLQIEISA-N 211.236 1.259 0 50 BDAA CC(C)NCC(=O)NCc1ccc(F)cc1 37386076 WURDTAZNQQYKKR-UHFFFAOYSA-N 224.279 1.440 0 50 BDAA CCCCNc1ncnc(Cl)c1N 1566837 BJTOSXADXKQKEW-UHFFFAOYSA-N 200.673 1.924 0 50 BDAA COC[C@H](c1ccccn1)N(C)Cc1ncc[nH]1 65387385 RMMAAZPDUPRFHS-GFCCVEGCSA-N 246.314 1.624 0 50 BDAA CC(C)CN1CCC(C(=O)N2CCCC2)CC1 4725569 AJPXOYYDZHZVDS-UHFFFAOYSA-N 238.375 1.977 0 50 BDAA COc1c(C(=O)O)c(O)c(OC)c2occc12 38888727 MVCAVODGPMRFNB-UHFFFAOYSA-N 238.195 1.854 0 50 BDAA COC(=O)CCc1ccc(O)c(C=O)c1 217892739 QODMQOHOSHENPZ-UHFFFAOYSA-N 208.213 1.310 0 50 BDAA Cn1cnn(Cc2cc(F)ccc2Cl)c1=O 125787291 LZWZMDCKEUJZIG-UHFFFAOYSA-N 241.653 1.423 0 50 BDAA N[C@@H]1CCCN(C(=O)/C=C/c2cccnc2)C1 158194359 ABSNMGRTUWGPMH-BTDICHCPSA-N 231.299 1.045 0 50 BDAA O=C(O)CN1CCC[C@@H]1c1ccc2c(c1)OCO2 238155917 YMGBWTOFYQYWKK-SNVBAGLBSA-N 249.266 1.637 0 50 BDAA CC(=O)Nc1ccccc1CNc1ncnn1C 162161366 XBAJJHWDPYZNKI-UHFFFAOYSA-N 245.286 1.386 0 50 BDAA Cc1cnn(C)c1CN1CCC(CF)CC1 295104721 UAGKZKANQBCRBN-UHFFFAOYSA-N 225.311 1.910 0 50 BDAA C[C@@H]1C[C@H](O)[C@H]2CCCC[C@H]2S1(=O)=O 253570900 OFTANFWJNMMTQH-DOLQZWNJSA-N 218.318 1.113 0 50 BDAA CCn1nccc(Br)c1=O 255189613 RCCQTGIFMNJECI-UHFFFAOYSA-N 203.039 1.026 0 50 BDAA CC(=O)OC1CN(C(=O)OCc2ccccc2)C1 495090862 ZOAMLCLZBWOROZ-UHFFFAOYSA-N 249.266 1.571 0 50 BDAA CC[C@@H](C(=O)O)N1CC[C@@H](OCCC(C)C)C1 239653734 BKYRCICHLLYERR-NEPJUHHUSA-N 243.347 1.987 0 50 BDAA O=C(CCc1ccon1)N[C@@]12CCC[C@@H]1NCC2 1344504402 GPTGRRFSVHBQDK-WCQYABFASA-N 249.314 1.008 0 50 BDAA CCCN[C@@H]1CCN(C(=O)OC(C)(C)C)C1 57218704 VUTULUPDGBEPBY-SNVBAGLBSA-N 228.336 1.995 0 50 BDAA in-vitro CCOC(=O)[C@@H]1NCCc2cc(OC)ccc21 59659493 UGKCIAQBKIVOHH-GFCCVEGCSA-N 235.283 1.445 0 50 BDAA in-vitro CN1[C@H]2CC[C@H]1CC(O)([C@@H](N)CC(C)(C)C)C2 958528850 WPHAVFRQVZNWRS-SRVKXCTJSA-N 240.391 1.738 0 50 BDAA N[C@@H](c1ccsc1)C1(O)C[C@@H]2CC[C@H](C1)N2 958527741 GBFYBHWBLFTBRC-PSIUFMSWSA-N 238.356 1.393 0 50 BDAA CC(C)(C)OC(=O)N1CCC2(CC1)OCC2=O 95630822 AOIJOERXQRBNOV-UHFFFAOYSA-N 241.287 1.355 0 50 BDAA in-vitro CC(C)(C)OC(=O)NCC1CC(C(=O)O)C1 97758279 NBZXLLZSQJEBME-UHFFFAOYSA-N 229.276 1.622 0 50 BDAA in-vitro CCS(=O)(=O)NC(=O)c1cc(C)cc(C)c1 408379907 QRGAYLOAASQCBQ-UHFFFAOYSA-N 241.312 1.383 0 50 BDAA CN(CCSCCO)Cc1ccccc1 193631130 ZRPFSIFZRWFWFD-UHFFFAOYSA-N 225.357 1.844 0 50 BDAA CCOC(=O)c1cc2nccnc2s1 39204237 BPEISRFZSPQOLU-UHFFFAOYSA-N 208.242 1.868 0 50 BDAA in-vitro O=C1NCCCC[C@H]1Nc1ccccn1 229190 RLVFITKIGDQUJH-SECBINFHSA-N 205.261 1.162 0 50 BDAA CC(C)(O)[C@H]1CCCN1c1ccc(F)cn1 225823064 DTFPXIFHVFWIDD-SNVBAGLBSA-N 224.279 1.960 0 50 BDAA Cc1ccc2ncnc(N[C@H](C)C(=O)O)c2c1 122950 XLROUBUFLBZGKO-MRVPVSSYSA-N 231.255 1.823 0 50 BDAA in-vitro CCC(=O)NCCc1ccc(OC)cc1 185373 UDEFFZOCDHVGPG-UHFFFAOYSA-N 207.273 1.764 0 50 BDAA CN1CC2(C1)CN(C(=O)OC(C)(C)C)C2 219305782 UKJRVIMFXWMTMH-UHFFFAOYSA-N 212.293 1.169 0 50 BDAA in-vitro C[C@@H]1C(=O)COCCN1C(=O)OC(C)(C)C 307625324 SKZKAWFIPIMDPA-MRVPVSSYSA-N 229.276 1.211 0 50 BDAA in-vitro CCOC(=O)c1cnn2cccc(F)c12 115761530 UZVPCYGCZYJTBI-UHFFFAOYSA-N 208.192 1.650 0 50 BDAA Cc1cc(=O)c2cccc(C(=O)O)c2[nH]1 9186818 XLMDCSSVRUUIGW-UHFFFAOYSA-N 203.197 1.535 0 50 BDAA biogenic,in-vitro CCc1nnc(NC(=O)[C@]2(C)C[C@@H]2F)s1 335091982 KLSDDTJIAAZWOA-SSDLBLMSSA-N 229.280 1.787 0 50 BDAA OCc1ccc(Br)c(O)c1 34087503 JYYCVESONPFMEW-UHFFFAOYSA-N 203.035 1.647 0 50 BDAA in-vitro Nc1cc2c(cc1N1CCCC1=O)OCO2 14987994 OVYGAIMQFUHCGG-UHFFFAOYSA-N 220.228 1.124 0 50 BDAA CCN1CCC[C@H]1CNCc1cccnc1 19527260 LOMXQNKDBFAGGB-ZDUSSCGKSA-N 219.332 1.656 0 50 BDAA CCN(CC)C(=O)NCc1ccccn1 4865707 VXNNHNOMUFYWMV-UHFFFAOYSA-N 207.277 1.633 0 50 BDAA Cc1ccccc1CC(=O)N1CCN(C)CC1 20418447 SMGPFOUAFXKEBJ-UHFFFAOYSA-N 232.327 1.312 0 50 BDAA C=CC(=O)N1CC2(CCC2)[C@H]2COC[C@H]21 863970811 UQJJGKQGMNXHNW-VHSXEESVSA-N 207.273 1.200 0 50 BDAA O[C@H]1CC[C@@H](CNc2ncc(F)cn2)C1 236567928 VGZJQTXCORGNEK-APPZFPTMSA-N 211.240 1.189 0 50 BDAA C=CC(=O)NCc1ccnn1C1CCCC1 1875376257 QDMOJGVUEOVPQK-UHFFFAOYSA-N 219.288 1.800 0 50 BDAA C=CC(=O)N[C@H]1c2ccccc2CC[C@@H]1N(C)C 1775994731 SXFLHHDJGXTRRR-ZFWWWQNUSA-N 244.338 1.906 0 50 BDAA COc1cc(NCC[C@H]2CCCN2C)ncn1 32578161 KZGGLUPBUDOPQE-SNVBAGLBSA-N 236.319 1.381 0 50 BDAA Cc1nnc(CN(C)Cc2cnc[nH]2)s1 661088732 MXMAXOFLYNFJLT-UHFFFAOYSA-N 223.305 1.202 0 50 BDAA COc1cccc(C(=O)N2CC[C@@H](CO)[C@@H]2C)c1 336049922 CTISSPIIILUGFR-JQWIXIFHSA-N 249.310 1.538 0 50 BDAA COC[C@H](C)N1CCC[C@H](c2ccn(C)n2)C1 932132365 JUOUKIRCTNUHST-RYUDHWBXSA-N 237.347 1.634 0 50 BDAA O=C1CCCC[C@@H]1S(=O)(=O)c1ccccc1 339630 HGTMWGONPUDGMF-LBPRGKRZSA-N 238.308 1.972 0 50 BDAA Cc1cc(C)c(-c2nc(=O)n(C)[nH]2)c(C)c1 2356138789 IJHXXSQJRJOBLY-UHFFFAOYSA-N 217.272 1.701 0 50 BDAA CCCNC(=O)C(=O)Nc1ccccc1F 2994109 JQUSXRBIPCSHDM-UHFFFAOYSA-N 224.235 1.290 0 50 BDAA Cc1nc(N[C@H]2CCCNC2=O)nc(C)c1C 2356170011 QTDMFSPPVIBYJZ-JTQLQIEISA-N 234.303 1.092 0 50 BDAA C[C@H](O)CCc1nc2ccc(C(=O)O)cc2[nH]1 4009910 NUEQRBGDMHCABN-ZETCQYMHSA-N 234.255 1.575 0 50 BDAA O=Cc1ccc(OCCN2CCCC2=O)cc1 4999815 KJOKEEBMLQVNNN-UHFFFAOYSA-N 233.267 1.500 0 50 BDAA CC(C)CNS(=O)(=O)c1ccc(F)c(F)c1 6741507 FHHQJFFPHFDFBW-UHFFFAOYSA-N 249.282 1.899 0 50 BDAA Cc1cc(NC(=O)CC(F)(F)F)nn1C 134118348 BNNPQFRKZAWFLH-UHFFFAOYSA-N 221.182 1.619 0 50 BDAA CN1C(=N)S/C(=C/c2ccco2)C1=O 22033600 YDQDOWSEAGLBLN-VXPPUNLPSA-N 208.242 1.760 0 50 BDAA O=C(O)CNC(=O)CCCC(=O)c1ccccc1 170568827 BHEPNTKPMOYMCA-UHFFFAOYSA-N 249.266 1.240 0 50 BDAA COC(=O)[C@H]1C[C@@H](F)CN1C(=O)OC(C)(C)C 35924038 METPQQHVRNLTRX-HTQZYQBOSA-N 247.266 1.507 0 50 BDAA C[C@](O)(CNC(=O)c1ccc(Cl)o1)C1CC1 331706478 YLNTUBDWBCOXNY-NSHDSACASA-N 243.690 1.824 0 50 BDAA Cc1nnnn1Cc1cc(Cl)ccc1F 328594342 DFMAXPYRMQYGKV-UHFFFAOYSA-N 226.642 1.822 0 50 BDAA O=C(O)[C@H]1C[C@H]1C(=O)N1CCc2ccccc21 4108841 WPBWYYHYSTYXOM-ZJUUUORDSA-N 231.251 1.296 0 50 BDAA CC(C)(C)c1nnnn1CC1CCC(=O)CC1 329167729 IJVYCALNTCSIJT-UHFFFAOYSA-N 236.319 1.730 0 50 BDAA Cc1cccc(-c2noc(Cn3ccnn3)n2)c1 128069455 IMBRFPNSOIEZGI-UHFFFAOYSA-N 241.254 1.685 0 50 BDAA Nc1ccc(F)cc1C(=O)NC1CC=CC1 132393567 FAXMRCWBIKLLSG-UHFFFAOYSA-N 220.247 1.856 0 50 BDAA O=C(COC(F)F)N1C[C@@H]2CCC[C@H]2C1 336116232 GFKMUMPBDKROCT-YUMQZZPRSA-N 219.231 1.484 0 50 BDAA CN1CCN(Cc2ccc(Cl)o2)C[C@H]1CO 225339586 DIYSCHBLAKPKQI-VIFPVBQESA-N 244.722 1.041 0 50 BDAA CC[C@@H](O)CC(=O)OCc1ccccc1 149309162 XHAUWJOVYCAKFT-LLVKDONJSA-N 208.257 1.891 0 50 BDAA COC[C@@]1(SC)C(=O)N(C)c2ccccc21 252505744 VTJHLXKVMVPKJD-LBPRGKRZSA-N 237.324 1.868 0 50 BDAA CCc1nnc(CNC(=O)CSC(C)C)o1 534631699 JHCVJMDWJVKLCO-UHFFFAOYSA-N 243.332 1.390 0 50 BDAA C[C@@H]1CCCN(C2CC(C(=O)O)C2)[C@@H]1C 725377226 KSDNRIRRIHVLPS-NKVNRFPTSA-N 211.305 1.970 0 50 BDAA CN(CC1(C)COC1)C(=O)Cc1ccsc1 584898432 IKQCKVZQVKPQHQ-UHFFFAOYSA-N 239.340 1.786 0 50 BDAA CC(C)Cc1nc(CNC(=O)C2CC=CC2)no1 670454612 VGTUPYKXGMJPOK-UHFFFAOYSA-N 249.314 1.851 0 50 BDAA CC(C)Cc1onc(-c2cnc[nH]2)c1C(=O)O 675057777 OHSSHZROKHKING-UHFFFAOYSA-N 235.243 1.961 0 50 BDAA CCCCN(Cc1cccnc1)C(=O)[C@H]1CCN1 952978195 BCOTYGPVTHPKPA-CYBMUJFWSA-N 247.342 1.572 0 50 BDAA CNC(=O)c1cccc(C2CCNCC2)c1 71788732 XLFOXUXXHLPLOD-UHFFFAOYSA-N 218.300 1.513 0 50 BDAA in-vitro COC(=O)c1cc(F)c(Cl)cc1N 75603844 GLUDXCLLUWRJRA-UHFFFAOYSA-N 203.600 1.848 0 50 BDAA in-vitro CNCCCN(C)C(=O)OC(C)(C)C 84193639 QRXUKURKZNOVAF-UHFFFAOYSA-N 202.298 1.463 0 50 BDAA in-vitro COC(=O)[C@]1(N)CC[C@H](C)c2ccccc21 167452328 VWKSSWWGPAQPQB-ZANVPECISA-N 219.284 1.911 0 50 BDAA CC(C)(C)OC(=O)NC1(CO)CC(F)(F)C1 95707786 RNZVBWMKWVRXIY-UHFFFAOYSA-N 237.246 1.671 0 50 BDAA in-vitro COCc1nc(C)cc(N2CCC(=O)[C@@H](C)C2)n1 170601929 QTAJOJYHHLXTSD-VIFPVBQESA-N 249.314 1.347 0 50 BDAA CC(C)n1cc(CNc2ncccn2)cn1 187927764 KBIGHQGZPJLTFQ-UHFFFAOYSA-N 217.276 1.866 0 50 BDAA Cc1nn(C)cc1NC(=O)[C@@H]1CCCO[C@@H]1C 188016288 UTGCXRVPWPDJKO-NXEZZACHSA-N 237.303 1.482 0 50 BDAA O[C@H]1CN(Cc2cnccc2Cl)C[C@@H]1F 1615858498 QWZXLXQYKGPCIJ-UWVGGRQHSA-N 230.670 1.250 0 50 BDAA C[C@H](O)CN(C[C@H](C)O)C[C@@H]1CC=CCC1 101563918 OBFTVZRVSNHQDB-RWMBFGLXSA-N 227.348 1.406 0 50 BDAA O=C1C[C@H]2NCC[C@H]2N1Cc1ccsc1 1857705357 DIPSLLAKIFUSSS-NXEZZACHSA-N 222.313 1.211 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@H]2C[C@@]21C(=O)O 100224078 ALUFNEQAPCLIBB-CPCISQLKSA-N 227.260 1.471 0 50 BDAA in-vitro O=S(=O)(c1ccccc1)n1cccc1 92362 PPPXRIUHKCOOMU-UHFFFAOYSA-N 207.254 1.725 0 50 BDAA in-vitro O=C(O)c1ncn2cc(Br)ccc12 211088198 ZEBVWIQSDOBDFC-UHFFFAOYSA-N 241.044 1.795 0 50 BDAA in-vitro Cc1cc(CNc2cncc(F)c2)n(C)n1 334904996 CIHXSKKFNTZVOM-UHFFFAOYSA-N 220.251 1.875 0 50 BDAA Cc1nn(Cc2ccc(F)cn2)c(=O)s1 336512304 PGZNRBAMGHAIDS-UHFFFAOYSA-N 225.248 1.196 0 50 BDAA CCCc1nnc(NC(=O)[C@H]2CCNC2)s1 150727471 OJFGZRWIPFUMOH-ZETCQYMHSA-N 240.332 1.039 0 50 BDAA Cc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1 5816003 HMDVPASDTDGRNA-NSHDSACASA-N 244.294 1.884 0 50 BDAA CSc1nc2c(c(=O)[nH]1)SCC2 5211246 JDJSZEVADPIWKL-UHFFFAOYSA-N 200.288 1.140 0 50 BDAA O=C(/C=C/c1ccccc1)Nc1nnc[nH]1 5731355 OAPVXZHRUDYPCY-VOTSOKGWSA-N 214.228 1.457 0 50 BDAA Cc1ccc2c(C)nc(SCC(N)=O)nc2c1 19819519 SUBBZOGZVHMSEA-UHFFFAOYSA-N 247.323 1.824 0 50 BDAA CCOC(=O)C[C@](C)(O)c1ccccc1 192695 RBHSZNSXPDPHSH-LBPRGKRZSA-N 208.257 1.847 0 50 BDAA in-vitro COc1ccc(CNC(=O)CC(C)=O)cc1 292946 UAKPKZKOIQYSJW-UHFFFAOYSA-N 221.256 1.291 0 50 BDAA in-vitro C=CC(=O)N1CCN(C)C[C@H]1Cc1ccccc1 863971241 LFFLHKDIOFEBHZ-CQSZACIVSA-N 244.338 1.558 0 50 BDAA C=CC(=O)N1CCc2cccc(OC)c2C1 863971446 TYYBUVXXPVJVFV-UHFFFAOYSA-N 217.268 1.766 0 50 BDAA C=CC(=O)N1CCN(c2cccc(C)n2)C[C@@H]1C 888102207 HIYVIQOAELEEPO-LBPRGKRZSA-N 245.326 1.613 0 50 BDAA Cc1ccc(CNc2n[nH]c(C)c2C(N)=O)nc1 1308546353 MVAFMNNNQHNXCM-UHFFFAOYSA-N 245.286 1.133 0 50 BDAA COc1ncc(-c2ccc(O)cc2)c(OC)n1 67756155 MEUMUJOVRBNDBI-UHFFFAOYSA-N 232.239 1.866 0 50 BDAA Cn1nnc(CNC(C2CCC2)C2CCC2)n1 324649162 BNUMFCVKYPOVQP-UHFFFAOYSA-N 235.335 1.269 0 50 BDAA C[C@H]1OCC[C@]1(O)CNC(=O)C(C)(C)C1CC1 331602742 DIFXYSOXVYPHOX-RNCFNFMXSA-N 241.331 1.079 0 50 BDAA COc1ccc(CC(=O)N2CCOCC2)cc1 237476 BMVYNDOSYDGTFO-UHFFFAOYSA-N 235.283 1.097 0 50 BDAA CCNS(=O)(=O)c1ccc(Cl)c(OC)c1 528243 KIPGHAYNMOCWLF-UHFFFAOYSA-N 249.719 1.647 0 50 BDAA CC(=O)Nc1ccc(C(=O)CCC(=O)O)cc1 1652302 GVHXQQMLYHDQBE-UHFFFAOYSA-N 235.239 1.693 0 50 BDAA O=C1CCC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@@H]34 2083329 ZSBXGIUJOOQZMP-JLNYLFASSA-N 248.370 1.872 0 50 BDAA biogenic,in-vitro Cc1cc(C(F)(F)F)nn1C[C@H](C)C(=O)O 2534250 XPHVOMAZLMVCFI-YFKPBYRVSA-N 236.193 1.931 0 50 BDAA CC[C@@H](C(=O)NCCO)c1ccccc1 3002028 NKPBLKXMVFJMDD-LLVKDONJSA-N 207.273 1.289 0 50 BDAA O=C(N[C@H]1CCCNC1=O)OCc1ccccc1 3158779 KVHNKJHAXXEKFU-NSHDSACASA-N 248.282 1.191 0 50 BDAA COc1cc2c(cc1OC)[C@@H](C)NCC2 3881908 HMYJLVDKPJHJCF-MRVPVSSYSA-N 207.273 1.911 0 50 BDAA biogenic,in-vitro CCCCNS(=O)(=O)Cc1ccccc1 4598828 MTNVHLMOGSREBQ-UHFFFAOYSA-N 227.329 1.906 0 50 BDAA CCS(=O)(=O)c1ccc2oc(NC)nc2c1 4788941 DSEDSEUSQAMCBS-UHFFFAOYSA-N 240.284 1.663 0 50 BDAA Cc1nc(CCN2CCC[C@H]2CO)c(C)s1 20906300 JLGPGLCBAJFDQF-NSHDSACASA-N 240.372 1.759 0 50 BDAA CC[C@H](NC(=O)c1ncoc1C)c1cnn(C)c1 20166802 OQEQRMUFTKABDO-JTQLQIEISA-N 248.286 1.598 0 50 BDAA Cc1cc(CCNC(=O)c2ccco2)nn1C 253401626 NKAZQMPYSVMIDG-UHFFFAOYSA-N 233.271 1.294 0 50 BDAA CCOC(=O)c1ccccc1NC(C)=O 78453 SLTZBYZAXKJISI-UHFFFAOYSA-N 207.229 1.822 0 50 BDAA biogenic O=C1c2nccnc2C(=O)N1c1cccc(F)c1 1428228 ZBJHDEAIEJAFBA-UHFFFAOYSA-N 243.197 1.416 0 50 BDAA CC(C)CN1C(=O)[C@@H]2CCCN2C1=S 2788745 ZOMUGYYCTSPQBT-QMMMGPOBSA-N 212.318 1.234 0 50 BDAA COC(=O)c1nc2ccc(Cl)cn2c1OC 6668670 DTVQILKMNJSZFU-UHFFFAOYSA-N 240.646 1.783 0 50 BDAA CCCN1C[C@@H](C(=O)Nc2ccccc2)CC1=O 32497071 GVMRHNKEUTUGFY-NSHDSACASA-N 246.310 1.884 0 50 BDAA Cc1n[nH]cc1C(=O)N[C@@H]1CCC[C@H](F)C1 335509746 KPAWORJUBQYSTB-DTWKUNHWSA-N 225.267 1.729 0 50 BDAA CCc1ccc(NC(=O)CCNC)cc1 43599872 GVRSZHULEWPTLB-UHFFFAOYSA-N 206.289 1.797 0 50 BDAA Cc1cc(N)n([C@H](C)c2cnn(C)c2)n1 44500791 HURNFJNJTKPARW-MRVPVSSYSA-N 205.265 1.117 0 50 BDAA CC(C)(C)OC(=O)NC[C@@H]1CNC[C@@H]1F 148820684 UMQUBAWDZABAPY-YUMQZZPRSA-N 218.272 1.069 0 50 BDAA CC1(C)NN2C(=O)O[C@]3(C)CC[C@H]1[C@]23C 239432893 WVBJXKMGVCVNFF-ONOSFVFSSA-N 210.277 1.663 0 50 BDAA CC1CCN(c2cc([C@H]3C[C@@H](N)C3)ncn2)CC1 244692000 JMSWIFCOVXSVSY-TXEJJXNPSA-N 246.358 1.918 0 50 BDAA Nc1nc(C2CCNCC2)cc(C(F)(F)F)n1 242495300 FZQILMQXIZSOOM-UHFFFAOYSA-N 246.236 1.545 0 50 BDAA O=C(O)CN1CC[C@@H](c2ccccc2)NC1=O 258183444 ZRTDMRNGVBHDRV-JTQLQIEISA-N 234.255 1.228 0 50 BDAA Cc1cc(C(=O)NCC[C@H]2CCOC2)nc(C)n1 534590008 RCFOCORNPYNNOH-NSHDSACASA-N 249.314 1.250 0 50 BDAA COCCNc1cc([C@@H]2CCOC2)nc(C)n1 299801115 WCBKHWBYACRMCQ-SNVBAGLBSA-N 237.303 1.347 0 50 BDAA C[C@@H]1[C@H](N)CN1C(=O)OCc1ccccc1 710676213 RWBYPDNMIKUZTG-MWLCHTKSSA-N 220.272 1.355 0 50 BDAA CCCN(CCC)C[C@H](O)CCC(=O)O 385645195 JBSDZNZTCSFHFC-SNVBAGLBSA-N 217.309 1.334 0 50 BDAA NCc1cc(-c2ccc(F)cc2N)n[nH]1 685949368 OZHDCVXUNLNJIK-UHFFFAOYSA-N 206.224 1.257 0 50 BDAA CN(C)CCCNC(=O)c1cccs1 2742846 BTKSRRKVSWWQMP-UHFFFAOYSA-N 212.318 1.430 0 50 BDAA CC(C)C(=O)Nc1ccc(C(N)=O)cc1 3094196 BHSUIPKWPNKXAR-UHFFFAOYSA-N 206.245 1.380 0 50 BDAA OC[C@@H]1CCCN(CCNCc2ccoc2)C1 952970385 CFNIIEFIVVOIEM-CYBMUJFWSA-N 238.331 1.074 0 50 BDAA O=C1Cc2ccc(Br)cc2C(=O)N1 95630919 KGFZTGLQLRNJLX-UHFFFAOYSA-N 240.056 1.262 0 50 BDAA in-vitro O=C(c1ccc(F)cc1O)N1CCCCO1 170603956 BCUYDVJVGCOWEE-UHFFFAOYSA-N 225.219 1.699 0 50 BDAA CO[C@@H]1CN(C(=O)CCSC)CC[C@H]1C 187744685 ISHZPHLKKYGLKZ-NXEZZACHSA-N 231.361 1.623 0 50 BDAA NC/C=C/CNC(=O)NCc1ccc(F)cc1 668550794 BKYUWJQEEQDCLK-OWOJBTEDSA-N 237.278 1.140 0 50 BDAA O=C(NCC1=CCCCC1)[C@H]1CCCNCC1 1857689837 MEZXJBQGGAGIED-ZDUSSCGKSA-N 236.359 1.993 0 50 BDAA O=C(CN1Cc2ccccc2C1)N[C@@H]1C=CCC1 1857693390 VEDIUNGRINCQHD-CQSZACIVSA-N 242.322 1.837 0 50 BDAA O=C1CCOC[C@H]1OCc1ccccc1 116182398 OCOMMWYINSLHTC-GFCCVEGCSA-N 206.241 1.561 0 50 BDAA in-vitro O=C(O)CC[C@H]1C(=O)Nc2ccccc21 8765375 BFQGSVVUAHHSFU-MRVPVSSYSA-N 205.213 1.587 0 50 BDAA biogenic,in-vitro NCCc1c(Cc2ccccc2)n[nH]c1O 34792293 XGYLGHSYYZGTEK-UHFFFAOYSA-N 217.272 1.207 0 50 BDAA in-vitro C[C@@H]1[C@@H](CC(=O)O)CN1C(=O)OC(C)(C)C 575447653 CTVQRDMZEJXDTO-SFYZADRCSA-N 229.276 1.717 0 50 BDAA COCCCN1Cc2ccccc2C1=N 5958158 VOELTRHCHSWGLV-UHFFFAOYSA-N 204.273 1.864 0 50 BDAA Nc1cccc(S(=O)(=O)C2CCCC2)c1 12480684 LAQAMRJFXNMGOQ-UHFFFAOYSA-N 225.313 1.985 0 50 BDAA in-vitro Cc1noc(C)c1C(=O)NCCCn1ccnc1 16400594 ZENSYQARXRABDZ-UHFFFAOYSA-N 248.286 1.308 0 50 BDAA C=CC(=O)Nc1cnc2onc(C)c2c1 863970595 NPJOFBZOWIDWSW-UHFFFAOYSA-N 203.201 1.656 0 50 BDAA C=CC(=O)N(C)C1CCN(c2cnccn2)CC1 863971284 MXJIVVSAOFGUQS-UHFFFAOYSA-N 246.314 1.090 0 50 BDAA C=CC(=O)N1CCC([C@H]2CCCO2)CC1 863970623 PEXXZYFYKQQUBA-LLVKDONJSA-N 209.289 1.590 0 50 BDAA CC(C)c1nocc1-c1nc(C2=NOCC2)no1 952876227 HKJYCVLBYDBVDZ-UHFFFAOYSA-N 248.242 1.972 0 50 BDAA Cc1cnc(N(C)C[C@@H](O)c2cccnc2)nc1 895937206 TYUZQYPCDINZRZ-GFCCVEGCSA-N 244.298 1.350 0 50 BDAA CNC(=O)c1cc(C)c2ncccc2c1 2325816031 HWCGIZYSYBITQO-UHFFFAOYSA-N 200.241 1.903 0 50 BDAA O=C(Nc1cccc(F)c1)N[C@@H]1C[C@H]1CO 335717251 XRWGOEVTQQZELC-OIBJUYFYSA-N 224.235 1.328 0 50 BDAA COCCN(Cc1ccc(C)o1)[C@H]1CCOC1 355901985 AVQAYHVBLNVTHA-LBPRGKRZSA-N 239.315 1.825 0 50 BDAA O=C(c1cc(F)ccc1-n1ccnc1)N1CCC1 2325738541 OYFBWKMIXYVFQF-UHFFFAOYSA-N 245.257 1.857 0 50 BDAA CC[C@H](C)Nc1nc(N(C)C)nc(N(C)C#N)n1 380940 RIZPWJRYXNUXIP-QMMMGPOBSA-N 249.322 1.065 0 50 BDAA COc1ccc([C@@H]2C=C(C(=O)O)NC(=O)N2)cc1 1396134 ADWNJWMAZQJMIE-VIFPVBQESA-N 248.238 1.018 0 50 BDAA CC1(C)O[C@H]2OC[C@]3(COC(C)(C)O3)[C@H]2O1 2390985 WGCOBUGUSFKJSL-RNSXUZJQSA-N 230.260 1.016 0 50 BDAA Cc1nc(=NCCN2CCCCC2)[nH]c(C)c1C 2356152976 KYKJOLAMGUETCO-UHFFFAOYSA-N 248.374 1.722 0 50 BDAA O=C(O)CN1C(=O)COc2c(Cl)cccc21 6658098 GOVMHVYWEWLWKB-UHFFFAOYSA-N 241.630 1.150 0 50 BDAA Cn1nccc1C(=O)Nc1ccccc1F 6726899 QTBUVGPVMPQJPU-UHFFFAOYSA-N 219.219 1.812 0 50 BDAA Cc1cccc(N2CCN(CCCN)[C@@H](C)C2)c1 101251262 ZZPCTTOUYAGCKS-AWEZNQCLSA-N 247.386 1.854 0 50 BDAA O=C(CN1C(=O)[C@H]2C[C@H]2C1=O)c1ccc(F)cc1 12408965 WGRUVHUXBRUGFD-AOOOYVTPSA-N 247.225 1.013 0 50 BDAA CC(C)(C)OC(=O)N[C@H]1C[C@H](C(=O)O)C1 100005567 KLCYDBAYYYVNFM-KNVOCYPGSA-N 215.249 1.374 0 50 BDAA Cc1cccn2c(CN[C@H](C)CO)cnc12 65508146 FLKFVLLPLAPAAU-SNVBAGLBSA-N 219.288 1.113 0 50 BDAA CC[C@H](C)N(C(=O)CCN)C1CCCC1 65409495 ZUENPHWKXCZSEH-JTQLQIEISA-N 212.337 1.905 0 50 BDAA CCOC(=O)C[C@H]1NCCc2ccccc21 21867011 JNBDCWJGYVMSIN-GFCCVEGCSA-N 219.284 1.827 0 50 BDAA C[C@H]1C[C@@H](N[C@H]2CCS(=O)(=O)C2)CC[C@H]1C 251551680 BAKPVAVNBBJVPQ-RHYQMDGZSA-N 245.388 1.588 0 50 BDAA Cc1nccn1-c1ccc(CN[C@@H](C)CO)cc1 65396509 SHBSKHUHIVDWQG-NSHDSACASA-N 245.326 1.651 0 50 BDAA Cc1n[nH]cc1CN1CCC[C@H](c2ccn[nH]2)C1 121289609 SIIAWZJGYCFOIT-NSHDSACASA-N 245.330 1.821 0 50 BDAA O=C(NCC(=O)N1CCCCC1)c1ccccc1 146075 CIUSCOSXRVWQDO-UHFFFAOYSA-N 246.310 1.429 0 50 BDAA COc1ncccc1-c1cnc2n[nH]nc2c1 67908445 VDWFZOXMUPACGN-UHFFFAOYSA-N 227.227 1.424 0 50 BDAA CN(N)c1nc2ccccc2nc1C(F)(F)F 1401735 BVGWSFBOTNFVMR-UHFFFAOYSA-N 242.204 1.959 0 50 BDAA O=C(Nc1cn[nH]c1)Nc1ccc(F)cn1 122908421 GBHOQIPZZMUEIP-UHFFFAOYSA-N 221.195 1.588 0 50 BDAA CCCCOC(=O)CO[C@@H]1CCCCO1 71773972 PGUKQPASYWYMGA-LLVKDONJSA-N 216.277 1.873 0 50 BDAA O=C(NC1C[C@@H]2C[C@H]2C1)c1csc(O)n1 333522729 WIUHLEAPVNUTDN-WDSKDSINSA-N 224.285 1.377 0 50 BDAA Cc1cc(C)c(C(=O)N2CC[C@@H](N)C[C@@H]2C)o1 237617191 YFKPPSJVVDEMGF-GXSJLCMTSA-N 236.315 1.848 0 50 BDAA C[C@H]1CC[C@@H](CCC(=O)NCCCC(=O)O)O1 237607949 GJECXWUUZAIWLU-UWVGGRQHSA-N 243.303 1.315 0 50 BDAA COc1ccc2c(N)nc(Cl)nc2c1OC 39340838 PSEKPBQMQVDKSJ-UHFFFAOYSA-N 239.662 1.883 0 50 BDAA O=C(/C=C/c1ccco1)N1CC[C@@](O)(C2CC2)C1 373248834 CPTZOVOLCIXBCX-GJBLVYBDSA-N 247.294 1.666 0 50 BDAA OCC1=CCN(Cc2ccccc2)CC1 85223493 KWEISZMWJPDOFR-UHFFFAOYSA-N 203.285 1.811 0 50 BDAA CCOC(=O)C1(C(=O)OC(C)(C)C)CC1 220723401 MKCXJELMPORVPF-UHFFFAOYSA-N 214.261 1.671 0 50 BDAA O=C1CC[C@H]2CCCC[C@@]23c2nc[nH]c2CCN13 96027939 GBLISLUUELRPAG-YGRLFVJLSA-N 245.326 1.974 0 50 BDAA O=c1c2ccncc2ncn1Cc1ccccc1 181273959 ZDGRHAIECOCILA-UHFFFAOYSA-N 237.262 1.840 0 50 BDAA Cn1cc(CN2CCCC[C@@H]2c2nc[nH]n2)cn1 182682886 WXSKVRRSZODRLT-LLVKDONJSA-N 246.318 1.265 0 50 BDAA Cn1ncc2c1CCC[C@@H]2Nc1cnccn1 298458583 XGPAHKPMKDYKLX-JTQLQIEISA-N 229.287 1.700 0 50 BDAA C=CC(=O)NCc1cn(C)nc1-c1ccccc1 1338390673 XAPKYCYTVCXZGG-UHFFFAOYSA-N 241.294 1.889 0 50 BDAA Cc1cc2c[nH]nc2cc1[C@H]1CC[C@H](N)CN1 757207365 AGXTVAYSGVYUNB-CMPLNLGQSA-N 230.315 1.623 0 50 BDAA O=C(O)c1cc2c(Br)cccn2n1 82046745 HPBBNPMQZCTSEQ-UHFFFAOYSA-N 241.044 1.795 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CC2(C[C@H]2C(=O)O)C1 91304804 YHMUQYORLLKZHP-ZETCQYMHSA-N 227.260 1.328 0 50 BDAA in-vitro Cc1noc(CN(C[C@@H]2CCCN2)C2CC2)n1 301907656 NLNSCZBEUMJHJN-JTQLQIEISA-N 236.319 1.094 0 50 BDAA CC[C@@H]1CC[C@H](C)N1C(=O)CCS(C)(=O)=O 408093235 NVSPKTXGYZDLDL-VHSXEESVSA-N 247.360 1.211 0 50 BDAA O=C1NCC[C@@]12CCCN2C1CCCCC1 585117346 ZCAHHXQOPCFUMZ-ZDUSSCGKSA-N 222.332 1.674 0 50 BDAA CN(Cc1cnn(C)c1)CC1(CO)CCC1 1506428666 RPXVHRYNJAUPPL-UHFFFAOYSA-N 223.320 1.015 0 50 BDAA C[C@H]1CC[C@@H](N2CCN(c3ncccn3)CC2)C1 213774 GFQJDDJRQNGHJG-QWHCGFSZSA-N 246.358 1.787 0 50 BDAA CCOC(=O)N1CCCC[C@@H]1C(=O)O 19276558 QIINMEGWTDLIJO-SSDOTTSWSA-N 201.222 1.082 0 50 BDAA CC(C)(O)[C@@H]1CCCN1c1ccc(F)cn1 225823089 DTFPXIFHVFWIDD-JTQLQIEISA-N 224.279 1.960 0 50 BDAA C=CC(=O)NCC[C@H]1COc2ccccc2O1 1262555838 LGCACDLQPKDLDD-JTQLQIEISA-N 233.267 1.519 0 50 BDAA C=CC(=O)N[C@@H](C)C(=O)N1CCCC[C@@H]1C 1120459801 MEJPZVQQTHPQQW-UWVGGRQHSA-N 224.304 1.078 0 50 BDAA C=CC(=O)N1CCC[C@@H](C2CCOCC2)C1 1120554569 RPQOFHMBQNQAIP-GFCCVEGCSA-N 223.316 1.838 0 50 BDAA Cc1cccc(CN[C@@H]2CCc3n[nH]cc3C2)n1 1857738561 NSJQLPYWWPEQKH-GFCCVEGCSA-N 242.326 1.760 0 50 BDAA O=C(c1ccc(F)cc1)N1CCOCC1 281142 NDYMQOUYJJXCKJ-UHFFFAOYSA-N 209.220 1.298 0 50 BDAA in-vitro O[C@@H]1COC[C@@H]1n1ccnc1-c1cccs1 304276143 WLGMVIFCZQLUDV-DTWKUNHWSA-N 236.296 1.544 0 50 BDAA CC1(C)C[C@@H](NC(=O)Cc2ccon2)CCO1 407982676 JSNJHXSSGIVOQP-JTQLQIEISA-N 238.287 1.291 0 50 BDAA Cn1cc(C(=O)O)c2ccccc2c1=O 13483526 NQDGBUUSUPLGHH-UHFFFAOYSA-N 203.197 1.237 0 50 BDAA biogenic,in-vitro NCCCC[C@@H](CC(F)(F)F)C(=O)O 164839674 HADIFBBETYYENE-LURJTMIESA-N 213.199 1.769 0 50 BDAA CC[C@H](C)[C@@H]1NC(=O)c2ccccc2NC1=O 11764444 VKZICKDDJSFAAG-KWQFWETISA-N 232.283 1.783 0 50 BDAA biogenic CC(=O)Nc1noc2nc(C)cc(C)c12 11694965 QKHIBDZTLVESBV-UHFFFAOYSA-N 205.217 1.798 0 50 BDAA CC[C@H](C)[C@H](N)C(=O)Nc1ccccc1 11959651 MXMLKKMRAVCXGY-ONGXEEELSA-N 206.289 1.999 0 50 BDAA NC(=O)c1ccc2ncc(C(=O)O)cc2c1 206683861 CLZDNVPHNCYLNY-UHFFFAOYSA-N 216.196 1.032 0 50 BDAA CC(C)(F)c1[nH]cnc(=O)c1Br 201772074 KPCCJNFMHKGTJS-UHFFFAOYSA-N 235.056 1.737 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2C[C@H]1C[C@H]2O 100133087 HDPGSWMTDGGUEB-HRDYMLBCSA-N 213.277 1.377 0 50 BDAA in-vitro CC(C)(C)C(=O)N1CCC[C@H](C(=O)O)C1 11891244 UPRYOSPWSCDFEL-QMMMGPOBSA-N 213.277 1.356 0 50 BDAA in-vitro N=c1cc[nH]cc1-c1cccc(CC(=O)O)c1 1242262572 RLYYKXCQLQDFAV-UHFFFAOYSA-N 228.251 1.788 0 50 BDAA C[C@@H]1C[C@@H](N(C)C(=O)CC(C)(C)N)CCN1C 237465640 UUWIBNAAKXLHST-MNOVXSKESA-N 241.379 1.055 0 50 BDAA CCC(CC)NC(=O)c1nccnc1C(=O)O 1875257505 YWWZAUUZRVOIAB-UHFFFAOYSA-N 237.259 1.093 0 50 BDAA C=CC(=O)N[C@@H]1CC[C@@H](CO)C(C)(C)[C@@H]1C 1875376121 MROHWDROFBDJAK-OUAUKWLOSA-N 225.332 1.722 0 50 BDAA CC(C)[C@@]1(C)C[C@H]1NC(=O)c1cccc(O)n1 333692474 CSQTWDXFRHEJCG-ZWNOBZJWSA-N 234.299 1.952 0 50 BDAA COc1cc(OC)nc(-c2cncc(O)c2)n1 1236575799 YYJZQDVBTZSBTJ-UHFFFAOYSA-N 233.227 1.261 0 50 BDAA COc1ccc(-c2noc(CCC(=O)O)n2)cc1 58346 WRFNXLGYERRRTO-UHFFFAOYSA-N 248.238 1.762 0 50 BDAA O=C1CSCC(=O)N1c1ccc(Cl)cc1 168078 QRIYKFWVJLGAJD-UHFFFAOYSA-N 241.699 1.946 0 50 BDAA CC(=O)OC1(C(=O)O)C2CC3CC(C2)CC1C3 271886 PRAHXSFZQWEBMW-UHFFFAOYSA-N 238.283 1.829 0 50 BDAA O=C(O)[C@H]1CCCCN1C(=O)c1ccccc1 445181 KSWNBXOCSNHTLX-LLVKDONJSA-N 233.267 1.766 0 50 BDAA COC[C@@H](C)NC(=O)CSc1ccccc1 2747997 FEBRXWKPCDYRKJ-SNVBAGLBSA-N 239.340 1.930 0 50 BDAA C[C@@H]1CN=C(NCc2cccnc2)S1 3103385 RVEFYAJEIWNCLZ-MRVPVSSYSA-N 207.302 1.663 0 50 BDAA Cc1nc2c(c(C)nn2C)c(C)c1CCC(=O)O 6769633 ANFVWZFBIOBMTE-UHFFFAOYSA-N 247.298 1.911 0 50 BDAA Cc1n[nH]c(NC2CCCCC2)nc1=O 8584507 SKEAEJWGGXEMOQ-UHFFFAOYSA-N 208.265 1.218 0 50 BDAA Cc1nc2nccc(-c3ccco3)n2n1 57530927 LQARPXHRTPPECU-UHFFFAOYSA-N 200.201 1.693 0 50 BDAA C[C@](NC(=O)C1[C@@H]2CCC[C@@H]12)(C(=O)O)C1CC1 230233060 KQIIUROGHFEGSD-JRKPZEMJSA-N 237.299 1.402 0 50 BDAA CC1(C)CN(C(=O)OC(C)(C)C)CCCN1 306683082 UPXYNMVGEPJAHI-UHFFFAOYSA-N 228.336 1.995 0 50 BDAA CCn1c(Cn2nc(C)cc2C)n[nH]c1=S 214136 MFUYQHOXBLTJLI-UHFFFAOYSA-N 237.332 1.822 0 50 BDAA O=C(O)c1ccn(COc2ccccc2F)n1 2526615 PYWLTSTXDMESGO-UHFFFAOYSA-N 236.202 1.757 0 50 BDAA CC[C@H](C)OCC(=O)N1CCCc2n[nH]cc21 330974564 GTHIOMPWFKAAFE-VIFPVBQESA-N 237.303 1.504 0 50 BDAA O=C(c1cncnc1)N1CCC[C@H]1[C@H]1CCCO1 284629447 JQLYOQCCYHSANP-NWDGAFQWSA-N 247.298 1.260 0 50 BDAA COC(=O)c1oc2cc(F)ccc2c1N 221287154 IOFPVHQXQDCVSX-UHFFFAOYSA-N 209.176 1.941 0 50 BDAA Nc1cc(Br)cc2c1NC(=O)CO2 222490602 FPHIJATXUJPVGN-UHFFFAOYSA-N 243.060 1.362 0 50 BDAA CCCCS(=O)(=O)NCC1(COC)CCC1 337213959 WYGHOJZXXZCDOP-UHFFFAOYSA-N 249.376 1.523 0 50 BDAA CCOC(=O)/C=C1/C(=O)Oc2ccc(C)cc21 257373364 YBQXFHKKDZKMKA-JXMROGBWSA-N 232.235 1.861 0 50 BDAA O=C(O)CN1CC[C@H](Cc2ccccc2)C1 238161409 PDGWVOOBYRQPNU-GFCCVEGCSA-N 219.284 1.636 0 50 BDAA COC(=O)[C@@H]1CCN(C)c2ccccc21 260607970 XCPCJJNHYKJTCR-SNVBAGLBSA-N 205.257 1.783 0 50 BDAA CN(CCC1(O)CCCC1)C[C@@H]1CCC(=O)O1 823688759 AFUGCINXHVRCRJ-NSHDSACASA-N 241.331 1.319 0 50 BDAA O[C@H]1Cc2ccc(Br)cc2C1 45331672 QYVONEHTDRTAHN-VIFPVBQESA-N 213.074 1.909 0 50 BDAA in-vitro COc1cc(N)ncc1Br 71256016 TWXZYWWOMADXFJ-UHFFFAOYSA-N 203.039 1.435 0 50 BDAA in-vitro C[C@@H](Cc1ccccc1F)NCC(F)(F)CO 188477887 LDIZREXXMRGWTA-VIFPVBQESA-N 247.260 1.974 0 50 BDAA Cc1ccc(CN2CCC(=O)NC2=O)s1 86785837 SQEYXANHBDPAAH-UHFFFAOYSA-N 224.285 1.498 0 50 BDAA COC(=O)c1cc(F)cc2c1CNCC2 584640902 MTPRGNHWPPYECH-UHFFFAOYSA-N 209.220 1.258 0 50 BDAA Nc1c(F)cc(Cl)cc1C(=O)N1CCCO1 225806443 JWSWIKADUSAWOV-UHFFFAOYSA-N 244.653 1.839 0 50 BDAA CCN=c1cc[nH]c(-c2cccnc2N(C)C)n1 1875242252 PIGHIKSIKALFHQ-UHFFFAOYSA-N 243.314 1.458 0 50 BDAA Ic1cncnc1 967270 DNWRLMRKDSGSPL-UHFFFAOYSA-N 205.986 1.081 0 50 BDAA in-vitro Cc1noc(CN(C)CCC2CCOCC2)n1 120483122 HENVRRPBRQSUGG-UHFFFAOYSA-N 239.319 1.627 0 50 BDAA C[C@H]1CN(C)c2ccccc2CN1C(=O)[C@@H](C)N 237454252 CCLDGRZIKCKSKL-WDEREUQCSA-N 247.342 1.201 0 50 BDAA Nc1nnc(C2(C(F)(F)F)CC2)s1 140730823 AMHUABXWQISYMP-UHFFFAOYSA-N 209.196 1.714 0 50 BDAA Cc1nc(N)nc(N2C[C@@H]3C[C@]3(C)C2)c1Cl 1772810170 CRDWEBAMVZWNRT-WRWORJQWSA-N 238.722 1.867 0 50 BDAA O=c1c2ccccc2cnn1Cc1ccon1 12360383 ZVOQGYSICLXBPK-UHFFFAOYSA-N 227.223 1.433 0 50 BDAA CC[C@@H](C)Sc1nc(O)cc(=O)n1C 13957273 PZAKLTIDZDOPIG-ZCFIWIBFSA-N 214.290 1.377 0 50 BDAA O=C(O)c1ccncc1OC1CCOCC1 162303793 VUDAQMIJGOEGID-UHFFFAOYSA-N 223.228 1.338 0 50 BDAA O=C([C@@H]1CSCCS1)N1CCCSC1 952877405 PSTHYFBPMLMUON-QMMMGPOBSA-N 249.426 1.758 0 50 BDAA Cc1ccncc1NC(=O)[C@@H]1[C@H]2CCOC[C@@H]21 1875276008 BVCZSYQDXKWXKB-JBLDHEPKSA-N 232.283 1.611 0 50 BDAA C=CC(=O)NC[C@@H]1CCN([C@@H](C)CC)C1 1776005997 LOMLOACRKZIDCF-QWRGUYRKSA-N 210.321 1.409 0 50 BDAA C[C@H](NC(=O)NC[C@@H]1CCO[C@H](C)C1)C1CC1 408083681 KODLPRUJGDCYGQ-OUAUKWLOSA-N 240.347 1.899 0 50 BDAA C[C@H]1NCCN(C(=O)Cc2ccc(O)cc2)[C@@H]1C 379474721 YJONXHWFXMGUJG-GHMZBOCLSA-N 248.326 1.144 0 50 BDAA CC(C)(C)[C@]1(c2ccccc2)NC(=O)NC1=O 39369 RMOQJHCTXWYNNT-CYBMUJFWSA-N 232.283 1.767 0 50 BDAA Cc1ccc(OC[C@@H]2CNC(=O)O2)cc1 207878 FXRPWBAIAMITMB-JTQLQIEISA-N 207.229 1.482 0 50 BDAA Cn1cccc1CNCc1ccncc1 360308 CHOVMIQTNGTCKP-UHFFFAOYSA-N 201.273 1.710 0 50 BDAA CN1CCC[C@H](OC(=O)c2cccs2)C1 375739 JCIYWNFSCWIQCD-VIFPVBQESA-N 225.313 1.999 0 50 BDAA CCCN1CCC(N2CCC[C@@H](CO)C2)CC1 757063 ASWQIEUYVSQWRV-CYBMUJFWSA-N 240.391 1.565 0 50 BDAA CCC(=O)Nc1sccc1C(=O)OC 1054356 MDBJHVGNCOQLDU-UHFFFAOYSA-N 213.258 1.883 0 50 BDAA N[C@@H](CO)[C@@H](O)c1ccc(-c2ccccc2)cc1 1601471 KCNCKSOQGJUYPZ-GJZGRUSLSA-N 243.306 1.707 0 50 BDAA CCCC[C@@H]1C(=O)N=C2C=CC=CN2C1=O 1683804 XFGGIHHAECLGKY-SECBINFHSA-N 218.256 1.644 0 50 BDAA Fc1cc(Br)ccc1-c1nn[nH]n1 2523091 CPNRPKDPUSJSTG-UHFFFAOYSA-N 243.039 1.768 0 50 BDAA O=C1Cc2cc(Br)ccc2N1 2565584 VIMNAEVMZXIKFL-UHFFFAOYSA-N 212.046 1.944 0 50 BDAA biogenic,in-vitro Cc1cc(=N)[nH]cc1-c1csc(C(N)=O)c1 2356146571 LZTFNSCNHFEXRX-UHFFFAOYSA-N 233.296 1.630 0 50 BDAA CC[C@@H](C)n1nccc1NC(=O)Cn1cncn1 55385289 RHFNNFCPKOQRNX-SECBINFHSA-N 248.290 1.084 0 50 BDAA Cc1nnc(S)n(C2CCCCC2)c1=O 100659289 WBASAFNEMXWFJG-UHFFFAOYSA-N 225.317 1.741 0 50 BDAA Cc1c(O)ccc(N2C[C@H](C(=O)O)CC2=O)c1C 65395665 NSVWTTBZURORJS-SECBINFHSA-N 249.266 1.447 0 50 BDAA CC(C)c1noc(N[C@@H]2C[C@H]3CC[C@H]2O3)n1 110680671 KVDAYCBYXXWUME-IWSPIJDZSA-N 223.276 1.925 0 50 BDAA Cc1cc(OCc2cncc(F)c2)nn1C 281195240 RNMFHFIFNCZDHE-UHFFFAOYSA-N 221.235 1.842 0 50 BDAA CCn1cc(CNC(=O)C(F)(F)F)c(C)n1 2764119 BFXCPYONNIQIJS-UHFFFAOYSA-N 235.209 1.390 0 50 BDAA O=C([C@H]1CCc2cccnc21)N1CCC[C@@H]1CO 329216067 NVMHGMKWMBJDEE-NEPJUHHUSA-N 246.310 1.095 0 50 BDAA COC1CN(C(=O)c2oc(C3CC3)nc2C)C1 329726388 CDKBIQRZRNYGNL-UHFFFAOYSA-N 236.271 1.331 0 50 BDAA O=C1CCCn2c(=O)[nH]c3cccc1c32 35644080 QDMYVAGJPVQRSQ-UHFFFAOYSA-N 202.213 1.306 0 50 BDAA in-vitro C[C@@H]1CN(C(=O)/C=C/c2cccnc2)C[C@@H](C)N1 153765267 XRKDXMIOPYXCPV-IEVRTODYSA-N 245.326 1.304 0 50 BDAA CNC(=O)c1cc2c(OC)ccc(F)c2[nH]1 334621737 UENYFCUQBARJTQ-UHFFFAOYSA-N 222.219 1.675 0 50 BDAA CC(C)(C(=O)N1CCSCC1)C(F)F 335001055 NHNVWUDCXPZNQI-UHFFFAOYSA-N 223.288 1.853 0 50 BDAA CN1C(=O)C(C)(C)c2ccc(C(=O)O)cc21 34462535 MVTDIBRFXKBESN-UHFFFAOYSA-N 219.240 1.639 0 50 BDAA Cn1cncc1C(=O)N[C@@H]1CC[C@H](F)C1 335675947 QXEMRQYZMXYYGU-JGVFFNPUSA-N 211.240 1.041 0 50 BDAA Cc1nc[nH]c1-c1nccn1CCn1ccnc1 71315106 KBTUKRJLMREPOW-UHFFFAOYSA-N 242.286 1.478 0 50 BDAA Cc1ccc(Cn2nnc(N)c2C)cc1 86491882 XUAWPMFXKGGWIN-UHFFFAOYSA-N 202.261 1.525 0 50 BDAA O=C(O)[C@H]1CCOC2(CCOCC2)C1 86903767 DTECNWOKJOJNBB-QMMMGPOBSA-N 200.234 1.047 0 50 BDAA N[C@H]1C[C@@H]1c1ccc(Br)nc1 146249684 NWLHGQAKWNDXPX-RQJHMYQMSA-N 213.078 1.659 0 50 BDAA COC(=O)c1ccnc2cc(O)ccc12 238324448 KQSVFSKYXXFFHY-UHFFFAOYSA-N 203.197 1.727 0 50 BDAA O=C(Cc1cc[nH]n1)N1Cc2cccc(F)c2C1 622693551 NRRADYROZBLDCW-UHFFFAOYSA-N 245.257 1.634 0 50 BDAA OC[C@]1(NCc2ccc(Cl)cc2)CCOC1 184187897 AIWSPYMKQYXMGY-GFCCVEGCSA-N 241.718 1.581 0 50 BDAA C1=C[C@H]2O[C@H]1[C@H]1C[C@@H]3[C@H]4C=C[C@@H](O4)[C@@H]3C[C@H]21 257355465 AVIWQOXLEWUCJG-AJGHZPGYSA-N 216.280 1.919 0 50 BDAA O=C1CN(Cc2ccc(Cl)o2)CCCN1 670471902 XIPBBAVSLPLIPN-UHFFFAOYSA-N 228.679 1.255 0 50 BDAA O=C(O)c1ncc(-c2cccnc2)cn1 675070221 RYKNTPODGUWHSR-UHFFFAOYSA-N 201.185 1.237 0 50 BDAA CC(C)(C)OC(=O)N1CCC[C@]2(CNC2=O)C1 51943364 LNWMIRKPCFFSTI-LBPRGKRZSA-N 240.303 1.134 0 50 BDAA in-vitro COC(=O)c1[nH]ccc1Br 95535309 RWYUPXPKZMQREC-UHFFFAOYSA-N 204.023 1.564 0 50 BDAA in-vitro CC(C)CCC(=O)N1CC[C@](C)(CO)C1 170081230 YUZLROQEBJQSRP-LBPRGKRZSA-N 213.321 1.654 0 50 BDAA COC(=O)c1ccc(Cn2ccnn2)cc1F 170599466 NKRLZTWOINXEPQ-UHFFFAOYSA-N 235.218 1.252 0 50 BDAA Cc1oncc1CSc1nc2ncncc2[nH]1 188256550 GOIJEPQMPXGLHC-UHFFFAOYSA-N 247.283 1.942 0 50 BDAA Cc1ccnn1C[C@@H](O)c1ccccc1 70685939 NGSFRXOXAGZBPI-GFCCVEGCSA-N 202.257 1.925 0 50 BDAA CN1C[C@H](n2ccnc2-c2nccs2)CC1=O 1875249285 PTVBAFSXRIVABI-MRVPVSSYSA-N 248.311 1.410 0 50 BDAA C[C@H]1CC[C@@H](C)CN1C(=O)NC[C@H]1CCCO1 246649078 CUQVXWICDFUSOD-GRYCIOLGSA-N 240.347 1.995 0 50 BDAA CCO[C@H](C)c1nnc2n1CCSCC2 1772812344 GCVVMUAEDTXGGA-MRVPVSSYSA-N 227.333 1.665 0 50 BDAA O=C(O)c1ccncc1OCC1CCC1 162894674 OHNVRMWCIOSARU-UHFFFAOYSA-N 207.229 1.959 0 50 BDAA NC(=O)[C@@H](c1ccccc1)C1CCNCC1 205343099 SVWIDMNGSODSJO-LBPRGKRZSA-N 218.300 1.255 0 50 BDAA C[C@@H](c1ccncn1)N(C)C(=O)C1(C)COC1 1857686126 JDTNWBLVKNQDLP-VIFPVBQESA-N 235.287 1.033 0 50 BDAA Nn1cnnc1SCc1ccc(F)cc1 171106 JLCBZRKYKMEHMS-UHFFFAOYSA-N 224.264 1.423 0 50 BDAA Cc1ccc(C(=O)Nc2c[nH]nc2C2CC2)nn1 2325762155 FLMPZLMOVNAJQW-UHFFFAOYSA-N 243.270 1.638 0 50 BDAA Cc1ccccc1OCc1nnc(S)n1C 52318 ZIAZOOGALKWASS-UHFFFAOYSA-N 235.312 1.991 0 50 BDAA CC(=O)NC[C@H]1OCCc2ccccc21 108670 VSSYAWQXPOVLAI-GFCCVEGCSA-N 205.257 1.437 0 50 BDAA O=C(O)CC[C@H](NCc1ccsc1)C(=O)O 395900 UFORYXWVEMJIHS-QMMMGPOBSA-N 243.284 1.156 0 50 BDAA CCc1cc(C(=O)Cc2c[nH]cn2)c(O)cc1O 1508230 WZVWWDJJLFTKAB-UHFFFAOYSA-N 246.266 1.809 0 50 BDAA CCCC(=O)NCCCCNC(=O)CCC 2756006 MWJWOBJZDCOSGI-UHFFFAOYSA-N 228.336 1.599 0 50 BDAA CN(C)CCNC(=O)c1ccc(Cl)s1 4271653 QAZJWBOFOALBQR-UHFFFAOYSA-N 232.736 1.693 0 50 BDAA COc1cccc([C@H]2NCCc3[nH]cnc32)c1 4637220 QEHYLSHVAOVOEZ-GFCCVEGCSA-N 229.283 1.653 0 50 BDAA biogenic Cc1cccc(NC(=O)c2ccno2)n1 8793929 GMLGAHNVTQVWSC-UHFFFAOYSA-N 203.201 1.630 0 50 BDAA CCN(CC(N)=O)C(=O)[C@@H]1C[C@H]1c1ccccc1 225604585 DWAHGDPKOBGYMX-NWDGAFQWSA-N 246.310 1.124 0 50 BDAA C[C@H](NC(=O)CN1CCOCC1)c1ccccc1 20551329 VCWNWYJXKJWYQP-LBPRGKRZSA-N 248.326 1.196 0 50 BDAA CC(C)(C)OC(=O)NC1[C@H]2CC[C@H]1CNC2 101779850 HHYUNZXSGVNMOY-IUCAKERBSA-N 226.320 1.509 0 50 BDAA COCCCCC(=O)N1C[C@H](C)OC[C@@H]1C 121041660 KXNLNQWEUPKJCU-QWRGUYRKSA-N 229.320 1.439 0 50 BDAA C[C@@H]1CC[C@H](NC[C@@H]2CN(C)CCO2)C[C@H]1C 252552202 QDKBVOPWMUJSEI-YIYPIFLZSA-N 240.391 1.731 0 50 BDAA COC(=O)[C@@H](C)Oc1ccc2c(c1)OCO2 1459141 OWWUVCPUNQXVEC-SSDOTTSWSA-N 224.212 1.356 0 50 BDAA C[C@@H](O)CN(CC1CCCCC1)C[C@@H](C)O 3682156 IDKZBAVMSJFTQT-VXGBXAGGSA-N 229.364 1.630 0 50 BDAA CCOC(=O)c1cc2c(=O)[nH]ccc2nc1C 8772798 KDSPAJGYNQKDIZ-UHFFFAOYSA-N 232.239 1.408 0 50 BDAA C[C@@H](O)CNc1nccc(CCC(F)(F)F)n1 71682177 CKYSSQWJKSFCGS-SSDOTTSWSA-N 249.236 1.764 0 50 BDAA COC[C@H](C)Nc1nccc(-c2ccccn2)n1 96162739 ORFIVSBMWQLPEX-JTQLQIEISA-N 244.298 1.985 0 50 BDAA O=C(C[C@H]1CCc2ccccc21)N1CC(O)C1 91756937 PCXXGFUPMDZLQE-LLVKDONJSA-N 231.295 1.310 0 50 BDAA COC(=O)[C@]12C[C@]3(OC)c4ccccc4[C@@H]1[C@@H]32 257355483 AXFJGZKESACHAT-OXHZDVMGSA-N 230.263 1.818 0 50 BDAA Cc1ccsc1C=c1sc2ncnn2c1=O 254700856 FZXGDHIJMAVCSO-UHFFFAOYSA-N 249.320 1.069 0 50 BDAA CC1CCN(c2cc(N)c(N)cn2)CC1 669382618 DKXUDLXSFFMIEM-UHFFFAOYSA-N 206.293 1.482 0 50 BDAA CCOc1cc(N)ccc1S(C)(=O)=O 675050458 JRUGWTJNBCJRCQ-UHFFFAOYSA-N 215.274 1.071 0 50 BDAA N[C@@H]1CC[C@@H](n2cnc3c(F)cccc3c2=O)C1 670465565 AWWGCVZVPUYHOG-RKDXNWHRSA-N 247.273 1.588 0 50 BDAA C=CC(=O)NC[C@@H]1CC(c2ccc(C)cc2)=NO1 1335324428 PDZAHWYBUYFWSX-LBPRGKRZSA-N 244.294 1.790 0 50 BDAA O=C(NCCc1ncc[nH]1)c1ccc(F)c(O)c1 1543790585 ZMBCDYZJUDBTPC-UHFFFAOYSA-N 249.245 1.227 0 50 BDAA C[C@H](O)C[C@@H]1CCCN1c1ncccc1F 269831324 GBWNNUQEVDDGQJ-UWVGGRQHSA-N 224.279 1.960 0 50 BDAA Cn1ccc(C(=O)N[C@H]2CCC[C@@H]2CCO)c1 275119865 IZNCCPMCQYNHJI-PWSUYJOCSA-N 236.315 1.306 0 50 BDAA CC(C)(C)OC(=O)N1CCC(=O)[C@H](F)CC1 97759061 LZHBAHCTFZSVFE-MRVPVSSYSA-N 231.267 1.925 0 50 BDAA in-vitro CC(C)(C)[C@H](NC[C@@H]1CC=CCC1)C(N)=O 195573574 WPRRWLBDEZOFOW-GHMZBOCLSA-N 224.348 1.832 0 50 BDAA COC(=O)c1cc2c(nc1N)CCCC2 39086955 QHIJTJILLDJFKQ-UHFFFAOYSA-N 206.245 1.329 0 50 BDAA in-vitro C[C@H]1CCN(C(=O)C2CC2)C[C@H]1n1ccnc1 123383397 KTBCPDCDBWAAIR-CMPLNLGQSA-N 233.315 1.703 0 50 BDAA CCOC(=O)N1CCc2[nH]nc(C3CC3)c2CC1 1857671325 DRWNXQFUWPXVMJ-UHFFFAOYSA-N 249.314 1.844 0 50 BDAA COCCCNCc1cccc(OC)c1OC 13718029 PZZPTTWNGVXSJR-UHFFFAOYSA-N 239.315 1.830 0 50 BDAA CN=c1[nH]nc(-c2cc(C(C)C)[nH]n2)s1 1857525997 KEDJTXFPDHZKNJ-UHFFFAOYSA-N 223.305 1.515 0 50 BDAA Nc1ccccc1C(=O)NCc1ccccn1 145237 RSFYALXYWGNJJH-UHFFFAOYSA-N 227.267 1.594 0 50 BDAA in-vitro O=C([C@@H]1[C@H]2CCC[C@H]21)N1CC[C@H](c2nc[nH]n2)C1 333463402 MBRPDMVGRDNAOX-UKKRHICBSA-N 246.314 1.167 0 50 BDAA O=C(O)[C@H]1CC[C@H](Oc2ccncc2)C1 1857783696 RPRJTOBKOFYZTC-WPRPVWTQSA-N 207.229 1.714 0 50 BDAA C=CC(=O)NC[C@@H]1CC12CCSCC2 863970660 RJVDKPQYAFGRAO-VIFPVBQESA-N 211.330 1.822 0 50 BDAA CNC1(CNC(=O)Nc2conc2C)CCC1 952995062 BTDYEXSZBFBBSL-UHFFFAOYSA-N 238.291 1.247 0 50 BDAA O=C(NC1CC1)c1c[nH]nc1OCC(F)(F)F 1875307438 YVJNZZUTSXIZGM-UHFFFAOYSA-N 249.192 1.243 0 50 BDAA Cc1nc(O)cc(N[C@@H](C)Cc2ccncc2)n1 892831609 IMJJACLJCQUBIK-VIFPVBQESA-N 244.298 1.929 0 50 BDAA Clc1cc([C@H]2COCCO2)c(Cl)nn1 1775956433 ATXVGSMOWPJSOX-ZCFIWIBFSA-N 235.070 1.871 0 50 BDAA Cc1cc(C(=O)N(C)CC2(CO)CC2)ccn1 279693650 IPNNDWHKEYCYSA-UHFFFAOYSA-N 234.299 1.235 0 50 BDAA c1nonc1Cn1cnc2c1CCCC2 852097323 OEAFLTBBYGSZSR-UHFFFAOYSA-N 204.233 1.193 0 50 BDAA C=CC(=O)Nc1ccnn(C(C)(C)C)c1=O 2069391585 WRXLOMHYUBLYQI-UHFFFAOYSA-N 221.260 1.123 0 50 BDAA CC[C@@](C)(CO)NC(=O)c1cc[nH]c2nccc1-2 2325771269 TVOVCFVNCJDMKM-ZDUSSCGKSA-N 247.298 1.405 0 50 BDAA O=C(N[C@H]1C[C@@H]2CCC[C@@H]2C1)c1cc(F)n[nH]1 2325800035 IXJPCVDFXZHZBW-AYMMMOKOSA-N 237.278 1.857 0 50 BDAA CCc1ccc(NC(=O)Cn2nnnc2C)cc1 268656 GASDTHGCUQRHKV-UHFFFAOYSA-N 245.286 1.183 0 50 BDAA COc1ccc2c(c1)c(C(=O)O)cc(=O)n2C 395333 HRHANSVVAKFTKU-UHFFFAOYSA-N 233.223 1.245 0 50 BDAA O=c1[nH]c2cc(Br)ccc2o1 2019049 DMHTZWJRUUOALC-UHFFFAOYSA-N 214.018 1.884 0 50 BDAA in-vitro C[C@@]1(CO)COC(COc2ccccc2)=N1 1431548 ZCMJTBAWOCMVFW-GFCCVEGCSA-N 221.256 1.245 0 50 BDAA Nc1nc(-c2cccc(Br)c2)n[nH]1 3723276 KGXKHNJAQOISSJ-UHFFFAOYSA-N 239.076 1.816 0 50 BDAA CCCN1CCC[C@@H]2Cc3[nH]ncc3C[C@H]21 4629192 FTSUPYGMFAPCFZ-ZWNOBZJWSA-N 219.332 1.999 0 50 BDAA in-man O=C(N[C@@H]1CC[S@](=O)C1)[C@@H]1C[C@@H]1C1CCC1 225404453 RHPBJASQDKWFQQ-IIHVQRNFSA-N 241.356 1.060 0 50 BDAA C[C@H](NC(=O)[C@@H]1CCOc2ccccc21)C(=O)O 111184577 WWYSZIWHWMVWTP-WCBMZHEXSA-N 249.266 1.142 0 50 BDAA O=C1[C@@H]2CC=CC[C@H]2C(=O)N1c1cccc(O)c1 100516592 HJTWRIKWSRJBGH-VXGBXAGGSA-N 243.262 1.848 0 50 BDAA O=C(OCc1ccccc1)[C@@H]1C[C@]1(F)C(=O)O 110916166 BMOCFAXVYKDLGW-JOYOIKCWSA-N 238.214 1.543 0 50 BDAA O=C(O)c1ccc(N2CCOCC2)cc1F 42684468 NEWHCWSPQLPAIR-UHFFFAOYSA-N 225.219 1.361 0 50 BDAA in-vitro O=C(CCn1cccc1)Nc1ncc[nH]1 409413120 CYBJHGNQCDQMIS-UHFFFAOYSA-N 204.233 1.240 0 50 BDAA Nn1cnn(Cc2ccccc2)c1=S 140449 JYXKSLQGTFWYIY-UHFFFAOYSA-N 206.274 1.176 0 50 BDAA COc1cccc(C(=O)N2CCCO2)c1F 154819310 CUIABIQNZXFPMD-UHFFFAOYSA-N 225.219 1.612 0 50 BDAA COC(=O)c1cc(-c2ccccc2)c[nH]c1=O 34181948 QMPWARGQQSMLGV-UHFFFAOYSA-N 229.235 1.829 0 50 BDAA O=C([C@@H]1CC12CC2)N1CC[C@H](N2CCCCC2)C1 335061391 PFBANGSFFLXKQH-STQMWFEESA-N 248.370 1.873 0 50 BDAA CO[C@@H]1CN(Cc2ccc(F)cc2)C[C@H]1O 335364049 RWFRKLGDHRAQFZ-VXGBXAGGSA-N 225.263 1.017 0 50 BDAA CNC(=O)CCN1CC[C@@H](C)C(F)(F)C1 335713754 GIHTWYGLUAXVQI-MRVPVSSYSA-N 220.263 1.100 0 50 BDAA O=S(=O)(C1CC1)N1C[C@@H]2CCCC[C@H]2C1 175670986 YUIBCAGKCRVCJY-UWVGGRQHSA-N 229.345 1.601 0 50 BDAA CC(=O)CN1C(=O)c2ccc(F)cc2C1=O 176788497 QRRRRJQVUYRWCG-UHFFFAOYSA-N 221.187 1.011 0 50 BDAA COc1cc(N)c(C(=O)O)cc1Br 82048621 YTAASTFSTXYEIX-UHFFFAOYSA-N 246.060 1.738 0 50 BDAA O[C@@H]1CCN(c2ccnc(-c3ccsc3)n2)C1 97637978 WAJCGCPTHMSBHL-SNVBAGLBSA-N 247.323 1.776 0 50 BDAA Cc1nnc(COc2c(C)nn(C)c2C)s1 271462703 HOJKUEWXMAICNW-UHFFFAOYSA-N 238.316 1.776 0 50 BDAA CCn1cncc1CN1CC(C(F)(F)F)C1 585136213 WLWYTZSYKCDYKN-UHFFFAOYSA-N 233.237 1.897 0 50 BDAA COc1cc2c(cc1OC)OC[C@H](C(C)=O)C2 675063859 QLWGEYYYJVCTHQ-SNVBAGLBSA-N 236.267 1.844 0 50 BDAA CNc1cccc(-c2cnc(C(=O)O)nc2)c1 675069622 JLBXFWUGWYQVEE-UHFFFAOYSA-N 229.239 1.884 0 50 BDAA Cc1cc2c[nH]nc2cc1[C@@H]1CC[C@@H](CN)CN1 757210012 HCLMNDGTICJDNW-GWCFXTLKSA-N 244.342 1.871 0 50 BDAA N[C@H](C1CC1)C1(O)CC(CF)(CF)C1 958528452 SPUODLXUNADYKH-MRVPVSSYSA-N 205.248 1.174 0 50 BDAA O=C1NC[C@H](C(F)(F)F)C[C@H]1C(F)(F)F 1772716937 HVDBZWUDVGTWNM-QWWZWVQMSA-N 235.127 1.863 0 50 BDAA C[C@H]1CC[C@@H](CO)N1C(=O)OC(C)(C)C 97759018 CVVBOOZXUWBVLA-IUCAKERBSA-N 215.293 1.767 0 50 BDAA in-vitro CNC(=O)[C@@H](C)CN(C)c1ccncc1F 585118617 VYWWVHHZONYFHS-QMMMGPOBSA-N 225.267 1.039 0 50 BDAA C[C@H]1CN[C@]12CCN(c1ncnc3[nH]ccc13)C2 117620701 YOZQNFQINJKCQC-ZANVPECISA-N 243.314 1.146 0 50 BDAA O=C1c2ccccc2C(=O)N1CCc1ncc[nH]1 13219731 UACMVISDTWGEFG-UHFFFAOYSA-N 241.250 1.248 0 50 BDAA in-vitro C[C@@H](C(=O)O)N1CC[C@H](CN2CCCCC2)C1 257711124 CTGFMMOQFLSOGD-NWDGAFQWSA-N 240.347 1.267 0 50 BDAA CCN[C@@H](NC(=O)OC)C(Cl)(Cl)Cl 19864599 YRABJZGRADZSLA-BYPYZUCNSA-N 249.525 1.648 0 50 BDAA Cc1nc(C(F)(F)F)ncc1C(=O)O 30714925 BURXOXYGSJVOBI-UHFFFAOYSA-N 206.123 1.502 0 50 BDAA in-vitro O=C(O)CCCC[C@@H]1SC[C@H]2N=C(O)N[C@H]21 35024349 YBJHBAHKTGYVGT-BKPPORCPSA-N 244.316 1.001 0 50 BDAA biogenic,in-man CC[C@@]12C[C@@H]1CN(C(=O)c1nc(N)[nH]c1C)C2 1775979909 PULFDOTVMLGSBB-PELKAZGASA-N 234.303 1.172 0 50 BDAA CCCNC(=O)c1nnn(-c2ccccc2)c1C 11690165 BJAUYOUMEHVYBG-UHFFFAOYSA-N 244.298 1.716 0 50 BDAA Cc1ccc(-n2nnc(C(=O)O)c2C)c(C)c1 11888114 GXIGPAPVTWROEU-UHFFFAOYSA-N 231.255 1.891 0 50 BDAA C[C@H](O)CN(Cc1ccccc1)C[C@@H](C)O 12383477 NPMGKAJEKWZCIO-TXEJJXNPSA-N 223.316 1.250 0 50 BDAA c1ccc2c(c1)ncn2CCN1CCOCC1 19376707 IOKUIWCHHUHGDQ-UHFFFAOYSA-N 231.299 1.369 0 50 BDAA CCn1ncc(-c2csc(N)n2)c1C 2537983 LHBGSPNAUKTQJY-UHFFFAOYSA-N 208.290 1.917 0 50 BDAA in-vitro O=c1[nH]c2ncc(Br)cc2o1 15442574 VQPBRWIFFBIRRP-UHFFFAOYSA-N 215.006 1.279 0 50 BDAA in-vitro CC(=O)C[C@@]1(O)C(O)=Nc2ccccc21 17744128 CBMTTXBZZZABGG-NSHDSACASA-N 205.213 1.455 0 50 BDAA biogenic,in-vitro CCOC(=O)CNCc1ccc(OC)cc1 20046050 WQXUIGPEUIVGKQ-UHFFFAOYSA-N 223.272 1.348 0 50 BDAA in-vitro C=CC(=O)N(C)Cc1ccnc2[nH]ccc12 1875375812 IVOUNDUZVXMSTG-UHFFFAOYSA-N 215.256 1.707 0 50 BDAA C=CC(=O)NC[C@H](O)Cc1ccccc1F 1776003354 KSZBFLSASBWNAX-SNVBAGLBSA-N 223.247 1.031 0 50 BDAA Cn1c(Br)ccc1C(=O)O 37624180 PKYXJNNPHVMPDQ-UHFFFAOYSA-N 204.023 1.486 0 50 BDAA in-vitro Cn1nnnc1CN1CCCC12CCCC2 364866404 WIPAERKMOTWBKF-UHFFFAOYSA-N 221.308 1.119 0 50 BDAA c1ccc(-n2cc(-c3cc[nH]n3)nn2)cc1 2325776365 DSKDEJUNACMXGL-UHFFFAOYSA-N 211.228 1.657 0 50 BDAA C[C@@H]1C[C@H]1C(=O)N[C@@H]1CCOCCC1(F)F 2325781796 NHWHTZJFHDVOSX-IWSPIJDZSA-N 233.258 1.573 0 50 BDAA CCO[P@](=O)(CC(=O)O)c1ccccc1 187080 HBANCDWRBXDLPH-OAHLLOKOSA-N 228.184 1.711 0 50 BDAA OCc1cccc(I)c1 406922 QGCCNWSXJHGUNL-UHFFFAOYSA-N 234.036 1.784 0 50 BDAA in-vivo C=CC(=O)OCC(F)(F)C(F)(F)F 1847515 JDVGNKIUXZQTFD-UHFFFAOYSA-N 204.094 1.913 0 50 BDAA in-vitro O=C(Nc1nncs1)c1cccnc1 2748964 AGEGZHOPKZFKBP-UHFFFAOYSA-N 206.230 1.185 0 50 BDAA in-vitro CC(=O)N[C@H]1C(=O)Nc2c(C)ccc(Cl)c21 2870765 SMDGRAYKFDYTTJ-SNVBAGLBSA-N 238.674 1.778 0 50 BDAA COc1cccc(NC2CCNCC2)c1 4245546 TWBBGXRQAIQTFK-UHFFFAOYSA-N 206.289 1.859 0 50 BDAA CCOc1ccccc1CNc1nn[nH]n1 4897485 JPWUJVUUIVUEDW-UHFFFAOYSA-N 219.248 1.211 0 50 BDAA CCC1(CC)[C@H](OC)C[C@H]1N(C)C(=O)[C@H](C)N 225341595 PTQYFNJOKSJNHQ-HBNTYKKESA-N 242.363 1.386 0 50 BDAA CCn1cc(CNCc2c(C)nn(C)c2C)cn1 9489247 KXVTXIIBFYTDMM-UHFFFAOYSA-N 247.346 1.543 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2C[C@@H](N)C[C@H]2C1 100132913 DPYIUHWPQGIBSS-ILWJIGKKSA-N 226.320 1.591 0 50 BDAA O=C(O)[C@H]1[C@H]2C=C[C@H]([C@H]1C(=O)O)[C@@H]1C=C[C@@H]21 104751160 XARPJNURSRMEGX-MHCVYJKHSA-N 220.224 1.006 0 50 BDAA COCC1(N[C@H]2CCCNC2)CCCC1 67697011 BWUHPZNPLZPRRW-NSHDSACASA-N 212.337 1.287 0 50 BDAA Cc1ccc(C)c(CC(=O)N2CCN(C)CC2)c1 22532471 CWUPCORHMQUDNL-UHFFFAOYSA-N 246.354 1.620 0 50 BDAA CC1=NS(=O)(=O)NC2=C1CCCC2 8729854 VAPCXHGATLFDOL-UHFFFAOYSA-N 200.263 1.123 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1[C@@H](C(=O)O)COC1(C)C 159348 XUYBSTJQGVZMSK-SSDOTTSWSA-N 245.275 1.443 0 50 BDAA biogenic Cn1nccc1-c1ncc(C(=O)O)cc1Cl 409436545 HFFMVLYKRDGREC-UHFFFAOYSA-N 237.646 1.834 0 50 BDAA CCOC(=O)Cc1nc2ccccc2n(C)c1=O 1406727 KYODLKBMQGVMSY-UHFFFAOYSA-N 246.266 1.039 0 50 BDAA O=C(O)Cc1ncccc1C(F)(F)F 35569940 CGXGLHGMLGPAQT-UHFFFAOYSA-N 205.135 1.728 0 50 BDAA CCOC(=O)C[C@H](N)c1cc(F)ccc1F 37228292 SMUTVZQENNXIKA-JTQLQIEISA-N 229.226 1.918 0 50 BDAA Cc1ccccc1C1(C(=O)NCCC(=O)O)CC1 177905286 OCGWJQIRRMQLAK-UHFFFAOYSA-N 247.294 1.618 0 50 BDAA c1n[nH]cc1-c1ccc(N2CCSCC2)nn1 426597290 VPQJDLWUYRSPCO-UHFFFAOYSA-N 247.327 1.420 0 50 BDAA O=C(O)[C@@H]1[C@H]2C=C[C@@H](C2)N1Cc1ccccc1 226535792 OYSLXVACFHMIGI-AVGNSLFASA-N 229.279 1.900 0 50 BDAA Oc1nnc2cc(C(F)(F)F)ccn12 238712222 IUTDVBUPXJXUFW-UHFFFAOYSA-N 203.123 1.454 0 50 BDAA Cc1cnn(CCNC(=O)C[C@@H]2CC2(F)F)c1 534632602 QCSUNJUIVJLDPY-SECBINFHSA-N 243.257 1.353 0 50 BDAA CN[C@@H](C)C(=O)c1cc(OC)c2c(c1)OCO2 299817217 MPMHRFOOZMFFBD-ZETCQYMHSA-N 237.255 1.215 0 50 BDAA in-vitro CCCNC(=O)NC[C@](C)(N)C(C)(C)C 725254810 DJSKUIOGGCQRPJ-NSHDSACASA-N 215.341 1.459 0 50 BDAA O=C(NCCc1nc(C(F)(F)F)no1)C1CC1 1875280879 DWCCEFTUFBTRKU-UHFFFAOYSA-N 249.192 1.157 0 50 BDAA CNC(=O)C12CC3(O)C[C@@](C)(C1)C[C@@](C)(C3)C2 1875279979 NQDHJFXXGXDXEG-IWMBGFJWSA-N 237.343 1.844 0 50 BDAA C=Cn1nccc1C(=O)NCc1cccnc1 1875342262 HLJPEXVNYSVGHV-UHFFFAOYSA-N 228.255 1.309 0 50 BDAA C=CC(=O)N1CCN(c2cccc(C)n2)C[C@H]1C 888102206 HIYVIQOAELEEPO-GFCCVEGCSA-N 245.326 1.613 0 50 BDAA C=CC(=O)N[C@@H](C)c1ccc2c(c1)CC(=O)N2C 1356509666 XYWAJLLCGOIOSP-VIFPVBQESA-N 244.294 1.569 0 50 BDAA O=C(O)[C@@H]1CCC(=O)N(CCc2ccccc2)C1 50919748 YVYKNIWBPYSIRC-GFCCVEGCSA-N 247.294 1.552 0 50 BDAA Cc1cccc(F)c1NC(=O)[C@H](C)C(=O)O 165708143 QEHRQCBEDLQTIE-ZETCQYMHSA-N 225.219 1.793 0 50 BDAA O=C(Nc1cc(F)ccc1O)C1(O)CCC1 185622539 JJZMNNPKQGVBRS-UHFFFAOYSA-N 225.219 1.385 0 50 BDAA C[C@H](CCn1cccn1)N[C@@H]1CCO[C@@H]1C 195555555 GZVGDQZSELVZSH-IJLUTSLNSA-N 223.320 1.429 0 50 BDAA C=CC(=O)NCc1nc2cc(F)ccc2o1 585141753 XNLJAEJVQGGXRH-UHFFFAOYSA-N 220.203 1.769 0 50 BDAA c1c[nH]c(-c2nccn2[C@H]2CCSC2)n1 1875248436 PWVKMZKAGGURRW-QMMMGPOBSA-N 220.301 1.951 0 50 BDAA CNC1[C@H]2CN(C(=O)OC(C)(C)C)C[C@H]12 100643789 SSLHAXMFLXPQSV-YUMQZZPRSA-N 212.293 1.071 0 50 BDAA in-vitro Nc1nc(SCc2ccccc2F)n[nH]1 5731316 JUAVMDGQYOKMPY-UHFFFAOYSA-N 224.264 1.818 0 50 BDAA C1CC[C@H](c2nnc3n2CCCC3)OC1 258319074 POYPNMTZGJGTOQ-SECBINFHSA-N 207.277 1.856 0 50 BDAA O=C(c1cnc[nH]1)N1CCC[C@H](C(F)(F)F)C1 263683703 OCUCDADOJALTIK-ZETCQYMHSA-N 247.220 1.824 0 50 BDAA COc1cc(N)ccc1N1CCOCC1 34776672 BRTDKJDVVFXVQK-UHFFFAOYSA-N 208.261 1.114 0 50 BDAA in-vitro CN(C)C[C@@H]1CCCN(C2CCNCC2)C1 12955308 BACUERBVBVPLKR-LBPRGKRZSA-N 225.380 1.012 0 50 BDAA in-vitro CCN1CCC(NC(=O)c2ccoc2C)CC1 16580398 YJJRBAZZTMPNDF-UHFFFAOYSA-N 236.315 1.802 0 50 BDAA NC(=O)[C@@H]1CCN(C(=O)OCc2ccccc2)C1 16697385 RFMDNYSGEQPCAA-LLVKDONJSA-N 248.282 1.130 0 50 BDAA CCC1CCC(NCCN2CCOCC2)CC1 19608749 RWJMIZKDRSWDLR-UHFFFAOYSA-N 240.391 1.877 0 50 BDAA CC(=O)Nc1ccc(CN2CCOCC2)cc1 19633913 KFRGDVNNAPFDCF-UHFFFAOYSA-N 234.299 1.477 0 50 BDAA O=C(O)CCc1nnc(-c2ccccc2F)o1 19780309 IDNMSBSVBXRIKY-UHFFFAOYSA-N 236.202 1.893 0 50 BDAA O=C(O)[C@H]1CS[C@H](c2ccccc2)N1 40087 AZDYQBFYMBALBY-RKDXNWHRSA-N 209.270 1.475 0 50 BDAA biogenic,in-vitro COC[C@@H](C)NS(=O)(=O)c1ccc(F)cc1 30988 SVTHKWKUSBAFAX-MRVPVSSYSA-N 247.291 1.139 0 50 BDAA O=C(O)CNC(=O)c1cccc(C(F)(F)F)c1 168538 ZDGGJQMSELMHLK-UHFFFAOYSA-N 247.172 1.520 0 50 BDAA in-vitro Cc1cc(OCC(N)=O)c2c(C)cc(=O)oc2c1 616789 CXRCCEBSHSYHHM-UHFFFAOYSA-N 247.250 1.274 0 50 BDAA O=C(O)c1cccc(N2CCCCC2)n1 12370231 ZBNWTBPSTOBOGV-UHFFFAOYSA-N 206.245 1.770 0 50 BDAA in-vitro Cc1cc(O)c(SC(=S)N(C)C)c(=O)o1 6556530 DFULJTJOIBZIFH-UHFFFAOYSA-N 245.325 1.592 0 50 BDAA O=C(Nc1nc2ccccc2[nH]1)c1ccncn1 397014974 OXOOIYXUOJBDQF-UHFFFAOYSA-N 239.238 1.605 0 50 BDAA C[C@@H]1CN(CCCC(F)(F)F)CC(=O)N1 825012135 SYQSNMUABKQEGT-SSDOTTSWSA-N 224.226 1.149 0 50 BDAA CN1CCN(C(=O)C2CC2)c2ncccc2C1 2325758095 SCEJBAXFMJFKEW-UHFFFAOYSA-N 231.299 1.270 0 50 BDAA O=C(O)C1(CCn2cc(C3CC3)nn2)CCC1 2325796436 QDTPXVPNHRGNFJ-UHFFFAOYSA-N 235.287 1.801 0 50 BDAA CC(=O)N(C)S(=O)(=O)c1ccc(C)cc1 258050 KXWKSNSAIXBORI-UHFFFAOYSA-N 227.285 1.162 0 50 BDAA COC(=O)c1cnc(Br)s1 2510759 HNLVIKMXFBRZDF-UHFFFAOYSA-N 222.063 1.692 0 50 BDAA O=C1Nc2ccc(Cl)cc2C12OCCO2 3213418 OPFGQEXBZMZFKW-UHFFFAOYSA-N 225.631 1.492 0 50 BDAA CCNCc1nc(-c2ccccc2)no1 4843298 GUOFJSISCZXFQC-UHFFFAOYSA-N 203.245 1.846 0 50 BDAA COc1ccc(N2CC[C@@H](C(=O)O)C2=O)cc1 6646594 AIMIQQQEWMWGNW-SNVBAGLBSA-N 235.239 1.133 0 50 BDAA OC[C@H]1CCCN1Cc1c(F)cccc1F 761357 MECJTPAIBUVRIP-SECBINFHSA-N 227.254 1.922 0 50 BDAA Cc1cccc(C(N)=O)c1Br 28278335 FXNLPFZVSBANLC-UHFFFAOYSA-N 214.062 1.856 0 50 BDAA Cc1cc(C(=O)O)c2ncnc(O)c2c1 116236895 NUPNSFDWUSHPCD-UHFFFAOYSA-N 204.185 1.342 0 50 BDAA Nc1nc2cc(Br)ccc2c(=O)[nH]1 66354405 ZEZJZZPBSKSEOQ-UHFFFAOYSA-N 240.060 1.268 0 50 BDAA COc1ccc(-c2csc(C(N)=O)c2)cn1 67641714 WRBRHQHPXOEURX-UHFFFAOYSA-N 234.280 1.918 0 50 BDAA C[C@H]1CN(C2CCN(C)CC2)C[C@H](C)O1 220437 DBPYSMQZAZRHAF-QWRGUYRKSA-N 212.337 1.190 0 50 BDAA CC(C)(C)CC(C)(C)N1C[C@@H](C(N)=O)CC1=O 33359508 OAKHPIABGRTGIP-VIFPVBQESA-N 240.347 1.535 0 50 BDAA O=C(COc1ccc(Cl)cc1)NC1CC1 4702158 UIMVUHMPKRFPSO-UHFFFAOYSA-N 225.675 1.997 0 50 BDAA CCOCCN(C)Cc1snnc1C 328595992 MQHVIDKBZDBQOJ-UHFFFAOYSA-N 215.322 1.315 0 50 BDAA COC(=O)c1nc2ccccn2c1OC 6668588 CVBCOOHLVIZJES-UHFFFAOYSA-N 206.201 1.130 0 50 BDAA CC[C@@H](C)[C@@]1(CC)C(=O)NC(=O)N=C1N 8684826 QLKBWHMZCWBCBD-LHLIQPBNSA-N 211.265 1.036 0 50 BDAA biogenic CC[C@@H](Oc1cccc(C(=O)O)c1)C(=O)O 70225159 CKIVNPJBBIDRHO-SECBINFHSA-N 224.212 1.627 0 50 BDAA Cc1nn(Cc2nnc3n2CCCCC3)cc1N 35655618 AAIIFQOGONQCIP-UHFFFAOYSA-N 246.318 1.140 0 50 BDAA COc1cc2cnc(O)nc2cc1OC 39274749 WNVSTKZVDCZBIO-UHFFFAOYSA-N 206.201 1.353 0 50 BDAA COC(=O)[C@@H](Cc1ccc(Cl)cc1)NC=O 34273138 GCIFKUKRHHEWOO-SNVBAGLBSA-N 241.674 1.170 0 50 BDAA C[C@@H](NS(=O)(=O)C1(C)CC1)C(C)(F)F 334806629 XNDROQBXMNXAOI-ZCFIWIBFSA-N 227.276 1.502 0 50 BDAA CCOC(=O)[C@@H]1C[C@H](OC(C)=O)C=C1C 137326481 ALTBLYFFIXEZMZ-NXEZZACHSA-N 212.245 1.447 0 50 BDAA C[C@@H](NC(=O)c1cncc(O)c1)C(C)(C)C 133279789 SAAWPLYBHJXYDW-MRVPVSSYSA-N 222.288 1.952 0 50 BDAA CC(C)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)O 263472116 SCWBNJDLGUBRSF-GFCCVEGCSA-N 249.310 1.797 0 50 BDAA COC(=O)Cc1ccc2nccnc2c1 95919650 DGVLAUVPIKMEMX-UHFFFAOYSA-N 202.213 1.345 0 50 BDAA CCS(=O)(=O)N1C[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1 383669467 CTJNMXAYUUCOIL-XWLWVQCSSA-N 227.329 1.090 0 50 BDAA CC(C)(C)OC(=O)N1CCCC[C@](O)(CN)C1 96895056 GOTNKKDJDLFKAL-LBPRGKRZSA-N 244.335 1.097 0 50 BDAA Cc1c(N)c(C(=O)c2ccccc2)nn1C 96028169 HQXLKGALCXHWKF-UHFFFAOYSA-N 215.256 1.542 0 50 BDAA CC1(C)[C@H](NC(=O)C2CC2)[C@H]2CCO[C@H]21 247266341 RLKQOPWXOVTMEQ-OPRDCNLKSA-N 209.289 1.326 0 50 BDAA CC[C@H](C)n1nc(N)nc1Br 685951271 UZBXONGMTCFJMD-BYPYZUCNSA-N 219.086 1.594 0 50 BDAA COC1(c2noc([C@H](O)C3CC3)n2)CCCC1 952881711 ITEKDIHSJBXABE-SECBINFHSA-N 238.287 1.929 0 50 BDAA CCC(CC)[C@@H](N)[C@@]1(O)CCSC1 958527846 GQEIZMJGIAGARZ-NXEZZACHSA-N 203.351 1.618 0 50 BDAA C=CC(=O)NCC(F)(F)c1cccnc1 1875389929 PXVQCRUEJJQSFU-UHFFFAOYSA-N 212.199 1.476 0 50 BDAA C=CC(=O)NCc1nc2c(s1)COCC2 1338394124 JPUOFYLKRQFETC-UHFFFAOYSA-N 224.285 1.018 0 50 BDAA Cc1nnc(NCc2cccc(N)n2)nc1C 1472887113 MPGRBCIBSQWAIG-UHFFFAOYSA-N 230.275 1.078 0 50 BDAA COC(=O)c1cccc(Br)c1O 95496162 WZHOTUVSKJWGMS-UHFFFAOYSA-N 231.045 1.941 0 50 BDAA in-vitro CCOC(=O)/C=C/CC1(C)OCCO1 196200695 RPZBLMVYFMNYPC-SNAWJCMRSA-N 200.234 1.259 0 50 BDAA CN1CCCN(c2ccc3c(N)n[nH]c3c2)CC1 1800409526 HFVYCEPZBPCXFX-UHFFFAOYSA-N 245.330 1.287 0 50 BDAA Nc1cccc(NC(=O)CN2CCCC2)c1 8703586 WQODBPRQFYKNTH-UHFFFAOYSA-N 219.288 1.303 0 50 BDAA in-vitro COC(=O)[C@@]1(C)C(=O)Nc2ccccc21 149581777 FPZMSKKZTMWKTI-LLVKDONJSA-N 205.213 1.069 0 50 BDAA CN(C)c1ccc(CN2C[C@H]3C[C@]3(C)C2)cn1 1772806928 MEWPVMSSPLMSAU-TZMCWYRMSA-N 231.343 1.989 0 50 BDAA CCOC(=O)[C@H](C)n1cc(Cl)cn1 12398997 VLEOASZSAMFAPY-LURJTMIESA-N 202.641 1.661 0 50 BDAA Oc1cccc(CNc2ncnc3[nH]cnc23)c1 13308089 BUDWTFCZGZYQHZ-UHFFFAOYSA-N 241.254 1.671 0 50 BDAA in-vitro Cc1ccc(-c2cc(CN3CCOCC3)[nH]n2)o1 19813052 RCCBXTBHKUVSRQ-UHFFFAOYSA-N 247.298 1.810 0 50 BDAA Cc1cscc1C(=O)N[C@@H](C)[C@H](C)C(=O)O 164852857 GXLNBEPZIGUOKN-YUMQZZPRSA-N 241.312 1.896 0 50 BDAA COC(=O)c1cc(-c2cccs2)[nH]n1 4338869 WMQVLEDMXRRMMZ-UHFFFAOYSA-N 208.242 1.925 0 50 BDAA in-vitro O=C(Nc1ccccc1)c1cc(O)ncn1 225523229 BUBBDUURFHFCNS-UHFFFAOYSA-N 215.212 1.435 0 50 BDAA O=Cc1cccn1-c1ccccc1C(=O)O 4237683 NVHZUSLVNBVTHK-UHFFFAOYSA-N 215.208 1.988 0 50 BDAA in-vitro COCCNC(=O)c1ccc(OC)c(OC)c1 2905198 UDWAXKQSHUMWLO-UHFFFAOYSA-N 239.271 1.080 0 50 BDAA Cn1cncc1CCC(=O)NCc1ccccc1 188385791 XLMSBUJALBOWOC-UHFFFAOYSA-N 243.310 1.669 0 50 BDAA C[C@H](NC[C@@H]1CC[C@@H]2C[C@H]2C1)c1ncn(C)n1 403675745 OWKXLACRPWLTKI-IRCOFANPSA-N 234.347 1.902 0 50 BDAA O=C(c1nc[nH]n1)N1CCC[C@@H]1C1CCC1 329697331 FCVHBTLPBQPHFJ-SECBINFHSA-N 220.276 1.209 0 50 BDAA Cc1cccnc1CC(=O)N1CCC[C@@H](O)CC1 393461574 LZYISQXPRLDJSX-GFCCVEGCSA-N 248.326 1.306 0 50 BDAA CCC[C@@]1(C(=O)OCC)C[C@@H](C)OC1=O 409998 GNKFJQAUACHKSY-KCJUWKMLSA-N 214.261 1.671 0 50 BDAA CCCCCCN1CCC(C(N)=O)CC1 2160127 HCWWBSHYGXWMJX-UHFFFAOYSA-N 212.337 1.764 0 50 BDAA Cn1nnc(Br)c1Br 3207329 RQVSHMOPECIDSU-UHFFFAOYSA-N 240.886 1.340 0 50 BDAA NC1CCN(Cc2cccc(F)c2)CC1 4502809 SQEOREZNJODJPM-UHFFFAOYSA-N 208.280 1.749 0 50 BDAA O=C(c1cscn1)N1CCC(F)(F)C1 306953717 ITSJRCLMFVSWRX-UHFFFAOYSA-N 218.228 1.624 0 50 BDAA CCOC(=O)[C@H](C(C)=O)c1cccnc1 59441936 LBDKYNFWPAMXDO-SNVBAGLBSA-N 207.229 1.317 0 50 BDAA C[C@@H](CCC(=O)O)NC(=O)OC(C)(C)C 8497417 CVYVXURBKURNKE-ZETCQYMHSA-N 217.265 1.764 0 50 BDAA in-vitro COc1ccc(CN2CC[C@H](N)C2)cc1 22942123 XCAHYEUISIUALY-NSHDSACASA-N 206.289 1.228 0 50 BDAA Nc1ccc2nc(CCc3ccccn3)[nH]c2n1 136004494 BXPWQAOJFOBFMI-UHFFFAOYSA-N 239.282 1.720 0 50 BDAA COC(=O)[C@@H]1Cc2cc(F)ccc2CN1 113319622 UXDXURSGQKKSJW-JTQLQIEISA-N 209.220 1.013 0 50 BDAA OCc1n[nH]c2ccc(Br)cc12 72221227 KJJNZBMXSXIESR-UHFFFAOYSA-N 227.061 1.818 0 50 BDAA in-vitro COc1nc(Cl)cc(C)c1C(N)=O 53035 BTGKCAXYKIIJTR-UHFFFAOYSA-N 200.625 1.151 0 50 BDAA Cc1ccn(Cc2n[nH]c(=S)n2C2CC2)n1 2788292 USFJJXUFFDDGGQ-UHFFFAOYSA-N 235.316 1.829 0 50 BDAA Ic1cnn2cccnc12 215644750 YERJONRBBYGPJZ-UHFFFAOYSA-N 245.023 1.334 0 50 BDAA CC[C@@H]1OCCC[C@H]1C(=O)Nc1cn[nH]c1 335282567 ADRUJSSKRHSWQG-ZJUUUORDSA-N 223.276 1.553 0 50 BDAA Cc1c[nH]ccc1=NC(=O)C1(CF)CCC1 335344598 JSOQNFNKOILEFJ-UHFFFAOYSA-N 222.263 1.890 0 50 BDAA O=C(c1ccc[nH]1)N1CCC[C@@H](O)CC1 382201326 JJBDALPYTGRUQO-SECBINFHSA-N 208.261 1.002 0 50 BDAA CNC1CC2(C1)CN(C(=O)OC(C)(C)C)C2 238314387 RNBAIEJDOGSDBC-UHFFFAOYSA-N 226.320 1.605 0 50 BDAA CN(CC1CC(F)(F)C1)[C@H]1CCOC1 336185963 HWEYKSNLXFLFMF-VIFPVBQESA-N 205.248 1.752 0 50 BDAA O=C(O)c1c(F)cncc1OC(F)F 263623167 FHSQYEZFVAKQEK-UHFFFAOYSA-N 207.107 1.520 0 50 BDAA CN(C)[C@@H](C(=O)N1CC=CC1)c1ccc(F)cc1 823646273 AUUDKWJCRZOGGJ-CYBMUJFWSA-N 248.301 1.827 0 50 BDAA Cc1cc(-c2cnc(C(=O)O)nc2)on1 675069824 KWMSDIMAOAZWTM-UHFFFAOYSA-N 205.173 1.138 0 50 BDAA CC[C@]1(C)C=C(C(=O)N(C)C[C@@H](O)C2CC2)C1 1776006796 VTPNTZUXLQWOOL-TZMCWYRMSA-N 237.343 1.962 0 50 BDAA CC(C)[C@H]1CN(C(=O)c2cc[nH]c2)C[C@@H]1N(C)C 1565506724 LWLPXMPKDPUHEY-OLZOCXBDSA-N 249.358 1.673 0 50 BDAA C=CC(=O)N1CCc2cccc(C(=O)O)c2C1 1588656147 FTFROZCIDIJNOF-UHFFFAOYSA-N 231.251 1.456 0 50 BDAA COC(=O)[C@H](C)OC(=O)C[C@@H](CN)CC(C)C 408525732 YOPZTBPPVNCQKQ-UWVGGRQHSA-N 245.319 1.102 0 50 BDAA COCCN1CCN(c2cccc(C)n2)CC1 166403386 TXEMFUQKSUMQJH-UHFFFAOYSA-N 235.331 1.158 0 50 BDAA CN1N=C(c2cccc(F)c2)CCC1=O 634583028 JPCPGAXUMGQYFT-UHFFFAOYSA-N 206.220 1.782 0 50 BDAA CC(C)(C)[C@H](NCc1ccsc1)C(N)=O 170603140 YTOHWQQOIMKKRR-SECBINFHSA-N 226.345 1.738 0 50 BDAA CCSCCN1[C@@H](C)[C@@H](C)NC(=O)[C@H]1C 585116938 MTZWSNJXBDXZGM-KXUCPTDWSA-N 230.377 1.337 0 50 BDAA C=CC(=O)NC1(CO)CCCCCCC1 713493803 FTKCPHQBXYEAMT-UHFFFAOYSA-N 211.305 1.764 0 50 BDAA CCc1c(C)noc1NC(=O)[C@H](C)NC(C)=O 1529103427 BJLXCRBNCJSABD-ZETCQYMHSA-N 239.275 1.009 0 50 BDAA Cc1cc(-c2cccc(CC(=O)O)c2)c(O)nn1 1875250331 PONGFQXOWGIKOK-UHFFFAOYSA-N 244.250 1.785 0 50 BDAA O=C(O)/C=C(\Cl)C(=O)Nc1ccccc1 3129966 BJIUYIORDHQBPQ-VURMDHGXSA-N 225.631 1.832 0 50 BDAA CC1(C)[C@@H]2CC[C@@]13CS(=O)(=O)[N@@]1O[C@@]13C2 1857524325 GBBJBUGPGFNISJ-QCNRFFRDSA-N 229.301 1.100 0 50 BDAA CCOC(=O)[C@H]1COCCN1Cc1ccccc1 26898573 XVXRZXOBIJTJTR-CYBMUJFWSA-N 249.310 1.451 0 50 BDAA in-vitro Cc1n[nH]c(C)c1[C@@H]1CCCN1C(=O)[C@H](C)N 158058631 ORYFOXLVSFKUEC-XVKPBYJWSA-N 236.319 1.037 0 50 BDAA Cc1ccc(CC(=O)N2CCC[C@@H]2C(=O)O)cn1 262111882 KOTJWMXQUUGLHH-LLVKDONJSA-N 248.282 1.008 0 50 BDAA CCOC(=O)[C@H]1CCCN(C(=O)C2CC2)C1 35153159 GHSKOXMJKSBMOU-JTQLQIEISA-N 225.288 1.198 0 50 BDAA in-vitro CN1CCN(C(=O)c2cc3ccccc3[nH]2)CC1 19868744 YHFMZBHLJMFAID-UHFFFAOYSA-N 243.310 1.556 0 50 BDAA in-vivo Cc1ccc2nc(CCC(=O)O)cn2c1 19931909 QLMYOTVXGQPGAP-UHFFFAOYSA-N 204.229 1.660 0 50 BDAA N=C1NC(=O)/C(=C\c2cccc(O)c2)S1 2458514 MPYQWLFVOUTVNJ-VMPITWQZSA-N 220.253 1.531 0 50 BDAA C[C@@H](Oc1cccc(Br)c1)C(N)=O 5867659 VKSQANBMBJUCNQ-ZCFIWIBFSA-N 244.088 1.702 0 50 BDAA in-vitro Cc1ccc(C)c(-c2cnnc(NN)n2)c1 19090320 QOMVVWMAJWHTNP-UHFFFAOYSA-N 215.260 1.441 0 50 BDAA in-vitro CCOC(=O)[C@]1(N)CCN(Cc2ccccc2)C1 35630186 NAKFGHQPCHDUOT-AWEZNQCLSA-N 248.326 1.153 0 50 BDAA in-vitro CCn1ccc(CNC(=O)c2cccnc2F)n1 839812676 PPNIHXZVYACZSH-UHFFFAOYSA-N 248.261 1.367 0 50 BDAA CCCN(C(=O)c1ccc2[nH]nnc2c1)C1CC1 171557584 SXKXMWZGVKEEAX-UHFFFAOYSA-N 244.298 1.973 0 50 BDAA C[C@H]1NC(=O)CC[C@@H]1Nc1ccnc(C2CC2)n1 281657099 OFHSHAMJJTZNIZ-SCZZXKLOSA-N 246.314 1.433 0 50 BDAA Cc1cnccc1CCN[C@@H]1CO[C@@H](C)[C@H]1C 405692982 DWZMTVBMIJZWLS-MBNYWOFBSA-N 234.343 1.946 0 50 BDAA CC[C@H](COC)n1cc(-c2cccnc2)nn1 2325772816 OWEUEORNHGJEEO-LLVKDONJSA-N 232.287 1.938 0 50 BDAA COCCCNC(=O)Cc1ccc(F)cc1 2990860 GLLSSTIPLCNHCG-UHFFFAOYSA-N 225.263 1.521 0 50 BDAA C[C@@H]1C[C@@H](C(F)F)n2nc(C(=O)O)cc2N1 4657271 QRBDCVYZAXZQLN-XINAWCOVSA-N 231.202 1.592 0 50 BDAA C[C@H](NC(=O)C1CCCC1)[C@@H]1CCCO1 6700393 BMYPTNSDCPURAO-ONGXEEELSA-N 211.305 1.860 0 50 BDAA CC(=O)[C@@H](C(=O)Nc1ccccc1)[C@H](C)N(C)C 6929639 DIQROJVJEOVKAC-GWCFXTLKSA-N 248.326 1.780 0 50 BDAA Cc1cccc(NC[C@@H](CO)[C@@H]2CCOC2)n1 281062028 SZFIPFLPCVOFIV-NEPJUHHUSA-N 236.315 1.447 0 50 BDAA CCC(=O)NCC(=O)Nc1ccc(F)cc1C 57306393 ICCMWAMJRPWVPK-UHFFFAOYSA-N 238.262 1.599 0 50 BDAA COC(=O)Cc1cc(O)n(-c2ccccc2)n1 100124833 XRRFUSZYFACUAU-UHFFFAOYSA-N 232.239 1.293 0 50 BDAA O=C(OCc1ccccc1)N1CC[C@H]2N[C@@H]2C1 115589008 TXZYIWWGXYFCDA-VXGBXAGGSA-N 232.283 1.369 0 50 BDAA COC(=O)[C@@](C)(N)Cc1c[nH]c2ccccc12 65747667 RCUNGDZWHFRBBP-ZDUSSCGKSA-N 232.283 1.601 0 50 BDAA in-vitro c1ccc(-c2nc(-c3cnccn3)n[nH]2)nc1 26507848 DEIZSPUMKHDKTA-UHFFFAOYSA-N 224.227 1.324 0 50 BDAA CC(C)(C)OC(=O)N[C@@H]1CCC[C@H]1N 35569319 PAXDIBGWURAVIH-HTQZYQBOSA-N 200.282 1.391 0 50 BDAA C[C@H](C(=O)O)C(=O)Nc1ccc2c(c1)CCC2 229331289 QJEOIFCLEJKNLQ-QMMMGPOBSA-N 233.267 1.835 0 50 BDAA O=C(O)c1ccn(COc2ccccc2)n1 32358 MGRKBHPBCKJFBU-UHFFFAOYSA-N 218.212 1.618 0 50 BDAA CCOc1ccc(NC(=O)[C@@H](C)O)cc1 417 GHZNWXGYWUBLLI-MRVPVSSYSA-N 209.245 1.405 0 50 BDAA biogenic,in-vitro O=C(NCCO)c1ccc(N2CCCC2)cc1 12336511 PENHWEKMIBTCSB-UHFFFAOYSA-N 234.299 1.009 0 50 BDAA CC(=O)[C@@](C)(O)CN1CCC=C(c2ccco2)C1 331314369 IMHKVWCABDCCKY-AWEZNQCLSA-N 249.310 1.709 0 50 BDAA N[C@H](C(=O)O)c1ccc(Oc2cccnc2)cc1 35633014 RLUHYCPFPHDMHY-LBPRGKRZSA-N 244.250 1.958 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2CC[C@@H]1CN2 44667952 RBLOMFQUEUBEBG-RKDXNWHRSA-N 212.293 1.358 0 50 BDAA CC[C@]1(C)NC(=O)[C@H](C(Cl)(Cl)Cl)O1 71773023 LGAGUEXDOQZRKH-INEUFUBQSA-N 246.521 1.998 0 50 BDAA O=C(O)C1(C(=O)O)C23CC=CCC21CC=CC3 45071155 HKWATWKPRZGWOA-UHFFFAOYSA-N 234.251 1.828 0 50 BDAA Cc1ccc(C(=O)O)c(=O)n1-c1ccc(F)cc1 49834975 BTPCWSQBSXUYHV-UHFFFAOYSA-N 247.225 1.983 0 50 BDAA Cc1cncc(N2CCC[C@@H]2C(=O)NC2CC2)n1 134896077 DXJWQAYQQCDHFY-LLVKDONJSA-N 246.314 1.032 0 50 BDAA FC[C@@H]1CN(Cc2ccncc2)CCCO1 334644308 CITSCAZBHKKFAZ-GFCCVEGCSA-N 224.279 1.642 0 50 BDAA Cc1cc(N2CC(CC(F)F)C2)ncn1 335589573 HYCJMIXGGUIXAB-UHFFFAOYSA-N 213.231 1.876 0 50 BDAA CN(C)c1ccc(-c2nc(N(C)C)n(C)n2)cn1 426465357 XIDBSQLCZSWMNQ-UHFFFAOYSA-N 246.318 1.009 0 50 BDAA CCN(CC)CCc1nc(-c2cccnn2)no1 91818498 ZLVHJFSSDLDOJH-UHFFFAOYSA-N 247.302 1.411 0 50 BDAA O=C(N[C@@H]1CCCOC1)c1cc(F)c[nH]1 294427576 YNNNWXBUOLYUQA-MRVPVSSYSA-N 212.224 1.063 0 50 BDAA Cc1ccc(C)n1CC(=O)Nc1ncc[nH]1 253409041 LHRVHLXEGVBXJM-UHFFFAOYSA-N 218.260 1.467 0 50 BDAA N=c1cc[nH]cc1-c1noc(C2CCC2)n1 725273689 UZVKIWWTVJTJJF-UHFFFAOYSA-N 216.244 1.812 0 50 BDAA O=C(O)c1cc(F)cc([S@](=O)O)c1 675060693 HDPIYRASZKMBRQ-UHFFFAOYSA-N 204.178 1.105 0 50 BDAA C=CC(=O)N1CCO[C@H](c2nc(C)cs2)C1 863971376 QWULOBAUQDHGEL-VIFPVBQESA-N 238.312 1.537 0 50 BDAA COC[C@@H](C)N1CCC[C@@H](c2ccn(C)n2)C1 932132366 JUOUKIRCTNUHST-VXGBXAGGSA-N 237.347 1.634 0 50 BDAA COCCNC(=S)Nc1ccc(C)cc1 2105559 OEKHPTWQNPAPFT-UHFFFAOYSA-N 224.329 1.928 0 50 BDAA COCc1nccc(N[C@H](C)c2nccn2C)n1 894590727 GRMAZMYBLFHRIZ-SECBINFHSA-N 247.302 1.530 0 50 BDAA O=C(NC[C@H]1Cc2ccccc21)c1cc[nH]n1 170646034 VPSCHCBAGHJZBZ-SNVBAGLBSA-N 227.267 1.479 0 50 BDAA O=C(Nc1cccc(F)c1)[C@H]1C[C@H](F)CN1 188190395 PUONHARLXZNQFG-WCBMZHEXSA-N 226.226 1.464 0 50 BDAA CCO[C@@H]1C[C@](CO)(NC(=O)C2CC2)C1(C)C 188884973 CEHAXMDBOHRJFV-ZWNOBZJWSA-N 241.331 1.079 0 50 BDAA CC(C)[C@H](N)CCN(C)C(=O)[C@H]1C[C@@H]1C 195543022 VIYLABHZSHGBOL-GARJFASQSA-N 212.337 1.474 0 50 BDAA CC(=O)OCCCN1CCO[C@@H]1C(C)C 19911826 UAUVEGPHFXAKNU-LLVKDONJSA-N 215.293 1.254 0 50 BDAA CCN1CCC[C@@H]1CN1C[C@H]2C[C@@H](O)C[C@H]2C1 1800412404 YUTPGHKDBDDXEU-XJFOESAGSA-N 238.375 1.173 0 50 BDAA OCc1c(O)cccc1Br 146091603 URVBYANBZXJPEM-UHFFFAOYSA-N 203.035 1.647 0 50 BDAA in-vitro COc1nsc(CNCCCO)c1Cl 1616038277 LDXRCFXHNIQCIS-UHFFFAOYSA-N 236.724 1.277 0 50 BDAA CCc1ccc(-n2nnc(C(=O)O)c2C)cc1 11888108 QYVRSAZZBDOQNK-UHFFFAOYSA-N 231.255 1.836 0 50 BDAA Cc1ccc(-n2nn[nH]c2=S)cc1C 6556869 YMJBFGNECRVKEH-UHFFFAOYSA-N 206.274 1.942 0 50 BDAA in-vitro CN1C(=O)C[C@H](C(=O)O)[C@H]1c1ccccc1 13727322 OWKGDEDCXQCCSO-GXSJLCMTSA-N 219.240 1.291 0 50 BDAA in-vitro CCOc1ccc(S(=O)(=O)N(C)C)cc1C 9061937 QLIPOMUGUKCCOZ-UHFFFAOYSA-N 243.328 1.644 0 50 BDAA Cc1ccc(NC(=O)C[C@@H](C)N)c(O)c1 261564440 COCCUMXWMLZIKW-MRVPVSSYSA-N 208.261 1.376 0 50 BDAA CC(C)c1nnc(CN2CCCO[C@@H](C)C2)o1 171240067 QBJMDJSHBBAURF-JTQLQIEISA-N 239.319 1.804 0 50 BDAA COCc1nnc(CN2CCCC[C@@H]2C)o1 2325771647 CMRMQGDYKFVPTP-VIFPVBQESA-N 225.292 1.590 0 50 BDAA Cc1nc[nH]c1CN(C)CC1(C)COC1 702988286 MANMEMOLGHIKIH-UHFFFAOYSA-N 209.293 1.186 0 50 BDAA CNC[C@H](C)Cc1ccc2c(c1)OCO2 71746257 OUDAACSONIJLOT-SECBINFHSA-N 207.273 1.813 0 50 BDAA in-vitro O=C(Nc1ccc2c(c1)OCO2)c1cnccn1 69574 WFKGGIVBUCDHMP-UHFFFAOYSA-N 243.222 1.458 0 50 BDAA O=C(NC1Cc2ccccc2C1)C1CC1 171419 CKMXEYJVEIFHJI-UHFFFAOYSA-N 201.269 1.680 0 50 BDAA CCOC(=O)COc1ccc(OC)cc1 288916 KRWZDCOECRLWJL-UHFFFAOYSA-N 210.229 1.637 0 50 BDAA CN(C)CCOC(=O)c1c[nH]c2ccccc12 308793 KEAXBWXRFLPMMW-UHFFFAOYSA-N 232.283 1.886 0 50 BDAA O=C(O)CCC(=O)NCc1ccccc1Cl 8021075 NZLYKZUNHUYCRU-UHFFFAOYSA-N 241.674 1.821 0 50 BDAA CCCc1c(C(=O)OCC)cnc2nc(C)nn12 9049998 KMCSQNZXQRSUSS-UHFFFAOYSA-N 248.286 1.562 0 50 BDAA Cn1ccnc1-c1noc([C@H]2CCCOCC2)n1 350067517 PKCKAHHQJSTOSL-VIFPVBQESA-N 248.286 1.754 0 50 BDAA CCOC(=O)[C@@H]1C[C@H]1CNC(=O)OC(C)(C)C 44547458 XDJBBBVBSFWTGE-DTWKUNHWSA-N 243.303 1.710 0 50 BDAA CCCN[C@@H]1CCc2nc(N)sc2C1 3831352 FASDKYOPVNHBLU-SSDOTTSWSA-N 211.334 1.582 0 50 BDAA biogenic,world CCN1C(=O)O[C@](C)(c2cccnc2)[C@]1(C)O 4709198 WBLYRMKZPZPXGG-NEPJUHHUSA-N 236.271 1.477 0 50 BDAA C=CC(=O)N(C)CCn1c(=O)oc2ccccc21 328596797 ABPMLZUZBFLSRD-UHFFFAOYSA-N 246.266 1.239 0 50 BDAA COc1ccc(N(C)C(=O)[C@@H](C)N)cc1F 237206460 CBMWREMXZODDKG-SSDOTTSWSA-N 226.251 1.144 0 50 BDAA O=C([C@H]1CCCS1)N1CCC[C@@H]1CF 334531237 SBKMDUKZMPKMSL-RKDXNWHRSA-N 217.309 1.843 0 50 BDAA CCCO[C@H]1CCCN(C(=O)c2cn[nH]c2)C1 40501565 QQXRJUGWHQQQKV-NSHDSACASA-N 237.303 1.441 0 50 BDAA CSCCC(=O)N(C)C[C@@H]1CCCN1C 421702321 JUXIYMPFJVOVFF-JTQLQIEISA-N 230.377 1.292 0 50 BDAA O=C(O)CCN1CCC(c2cc[nH]n2)CC1 381508885 QMGFDQAFOLDXKM-UHFFFAOYSA-N 223.276 1.064 0 50 BDAA OC[C@H]1CCN(Cc2ccc(F)cc2)C[C@H]1O 336522398 IWMOVAMCDPUJNS-DGCLKSJQSA-N 239.290 1.001 0 50 BDAA Fc1cncc(CSc2cnn[nH]2)c1 336417218 SRGCRALBUACSMB-UHFFFAOYSA-N 210.237 1.631 0 50 BDAA CCn1c[n+](Cc2ccc(Cl)cc2)cn1 252505412 VRFAWQSEYLIURN-UHFFFAOYSA-N 222.699 1.892 0 50 BDAA O=c1ccc(Br)nn1CC1CC1 255190655 YPKZBBATABCWIR-UHFFFAOYSA-N 229.077 1.416 0 50 BDAA CC1(C)CCN(c2ncc(F)cn2)CCO1 2325767440 SZIAGUZBWBJWBT-UHFFFAOYSA-N 225.267 1.621 0 50 BDAA C[C@H]1CC(=O)c2c(nc3c(cnn3C)c2N)C1 616590542 IJWFLHVOBVABCS-ZCFIWIBFSA-N 230.271 1.316 0 50 BDAA CC(C)c1nnc(N(C)C[C@@H](C)C(=O)O)s1 263542127 DLMZFHBZASNFIU-SSDOTTSWSA-N 243.332 1.818 0 50 BDAA CC(C)(C)OC(=O)N[C@@]1(C)CC[C@H](N)C1 215737422 IENWELREOWCTHU-KWQFWETISA-N 214.309 1.781 0 50 BDAA O=C(NCc1nc2ccccc2o1)[C@H]1CCOC1 552433082 QRHSBNWEMBNGRU-VIFPVBQESA-N 246.266 1.481 0 50 BDAA Cn1cnc(CNCc2ccncc2)c1 389713757 NCUANVOFKDAANV-UHFFFAOYSA-N 202.261 1.105 0 50 BDAA O=C(O)c1cnc(NC(=O)C2CCC2)s1 719945263 PNFASVDSXMLWLP-UHFFFAOYSA-N 226.257 1.580 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2C[C@@H](C(=O)O)[C@H]1C2 498050946 WQJNGLXEWNXGLB-DJLDLDEBSA-N 241.287 1.717 0 50 BDAA Cc1ccc(S(=O)(=O)[C@@H]2CCOC2)cc1C 585136388 DKUOQEWEPPRSAW-GFCCVEGCSA-N 240.324 1.866 0 50 BDAA Cc1ccc2n[nH]cc2c1[C@H]1C[C@@H](CN)CCN1 757215146 VAYZECGCXGPINQ-GXFFZTMASA-N 244.342 1.871 0 50 BDAA COC(=O)c1nc2cc(OC)ccc2o1 66354646 MGZDRAKFWQDAIR-UHFFFAOYSA-N 207.185 1.623 0 50 BDAA in-vitro C=CC(=O)N[C@H](c1ccccc1)c1noc(C)n1 1875368362 LKQAVIBJVVPEDV-GFCCVEGCSA-N 243.266 1.770 0 50 BDAA Cc1noc(C(=O)N2C[C@H](N)C3(CCC3)C2)c1C 1775962272 BNEOHZKGCCPSJX-JTQLQIEISA-N 249.314 1.245 0 50 BDAA CC(C)Cc1nc([C@@H]2CCO[C@@H]2C)n[nH]1 1776005385 IJCWSAFXWITMGB-RKDXNWHRSA-N 209.293 1.896 0 50 BDAA O=C(O)Cc1ccc(Br)cc1O 83072635 GIJMGBHHZPLOHP-UHFFFAOYSA-N 231.045 1.782 0 50 BDAA in-vitro O=C1CC[C@H](CO)CN1Cc1ccccc1 84191323 LRMCTXDLWPUNPF-LBPRGKRZSA-N 219.284 1.418 0 50 BDAA in-vitro COc1nc(N2CCCC2)ccc1C(=O)O 39961348 XWNCVUABFXDCBB-UHFFFAOYSA-N 222.244 1.389 0 50 BDAA in-vitro COc1ccc(Cl)c(Cn2nnnc2C)c1 188075781 VJCVMWCZBMLNGU-UHFFFAOYSA-N 238.678 1.692 0 50 BDAA CC[C@H](Sc1ccncc1CO)C(=O)O 910278435 LPMLVUNEPCMXGH-QMMMGPOBSA-N 227.285 1.529 0 50 BDAA CC(F)(F)CNC(=O)[C@@H]1C[C@H]2C[C@@H](N)[C@H]2C1 1857529479 KNOIXKUAUBWSBH-UYXSQOIJSA-N 232.274 1.131 0 50 BDAA O[C@@H]1CCN(CCc2cncs2)CC1(F)F 661415318 XQPNNZYTXLRDLR-SECBINFHSA-N 248.298 1.388 0 50 BDAA COc1ccc2c(c1)NC(=O)[C@H]2CC(=O)O 19093639 XLTFDSAWMWAHQS-QMMMGPOBSA-N 221.212 1.206 0 50 BDAA in-vitro C[C@@H](CN)N1CCN(c2ccccc2)CC1 19392260 RVMULKARZNWVBY-LBPRGKRZSA-N 219.332 1.156 0 50 BDAA in-vitro CCCCCc1c(C)nc2nc(N)[nH]n2c1=O 1848443082 UTPGEFKZFNXTIA-UHFFFAOYSA-N 235.291 1.041 0 50 BDAA CCn1nccc1[C@H]1OCC[C@@H]1C(=O)O 383980818 HMMUWSZAQXKHAS-CBAPKCEASA-N 210.233 1.065 0 50 BDAA Cc1cc(C)c(C(=O)N2CC[C@@H](C(=O)O)C2)o1 237802769 VWNKWJWWWJQOPB-SECBINFHSA-N 237.255 1.443 0 50 BDAA COC(=O)[C@H](CN)Cc1ccc(F)cc1 20579445 JEOWTUWCYJLKCG-VIFPVBQESA-N 211.236 1.116 0 50 BDAA in-vitro Cc1ncoc1-c1nnc(C2CCOCC2)o1 1117286381 YHQTTWIGBJSAKF-UHFFFAOYSA-N 235.243 1.927 0 50 BDAA CC(C)c1c[nH]nc1CNC(=O)C1CC1 1875288787 DCPSSUXLNGOHJZ-UHFFFAOYSA-N 207.277 1.559 0 50 BDAA CC(C)n1c(O)nnc1[C@@H]1NCC[C@H]1C1CC1 1857532208 ZKDXEHUPKDRDPA-VHSXEESVSA-N 236.319 1.625 0 50 BDAA CC(C)(C)OC(=O)N[C@H]1C[C@@H]([C@@H](F)CO)C1 1857780986 BCCWKYXPNRVVQF-YIZRAAEISA-N 233.283 1.620 0 50 BDAA Cc1nnc(CN(C)CC2(CO)CCC2)s1 670457689 LAGZHOFFIICSCE-UHFFFAOYSA-N 241.360 1.441 0 50 BDAA CC[C@@H](O)CN(C)C[C@H]1CCc2nccn2C1 328654130 XFYROQFEOWUEDF-VXGBXAGGSA-N 237.347 1.148 0 50 BDAA Cn1cc(CN2C[C@H]3CCCC[C@H]32)cn1 368090923 CSSAYRINEXZWJM-VXGBXAGGSA-N 205.305 1.795 0 50 BDAA CC(=O)N(Cc1ccccc1)[C@@H](C(=O)O)C1CC1 769674171 RBOWRYYWYKOQHL-CYBMUJFWSA-N 247.294 1.898 0 50 BDAA CO[C@H](CNc1cccc2nncn12)C(C)C 892752335 GNDKYFKPWGQLPM-SNVBAGLBSA-N 234.303 1.812 0 50 BDAA Cc1cc(F)c(F)cc1C(=O)N1CCOCC1 51641 BTZHPDSATHVKSY-UHFFFAOYSA-N 241.237 1.746 0 50 BDAA CCOc1ccccc1NC(=O)/C=C/C(N)=O 197340 NIYSMGBUVLHAMN-BQYQJAHWSA-N 234.255 1.065 0 50 BDAA CC(C)COC(=O)N1CCC[C@@H]1C(=O)O 260470 HSNCMAULVXJUDZ-MRVPVSSYSA-N 215.249 1.328 0 50 BDAA O=C(O)Cn1nc(C(F)(F)F)c2c1CCC2 286832 JJVIKYVCIPXTOK-UHFFFAOYSA-N 234.177 1.475 0 50 BDAA Cc1c(F)cccc1NS(C)(=O)=O 1426092 FBYYLQHZBAOOSQ-UHFFFAOYSA-N 203.238 1.506 0 50 BDAA COC(=O)c1ccn(C(F)F)c(=O)c1 306985698 NUBJNRRPDIFIQO-UHFFFAOYSA-N 203.144 1.030 0 50 BDAA COc1ccc(Cl)cc1[C@H](N)CC(=O)O 2582513 XOBOFUKYBZFSQZ-MRVPVSSYSA-N 229.663 1.823 0 50 BDAA in-vitro CCCC[C@H](CC)CNC(=O)C(=O)NC(C)C 2992131 CXTKEECZGUAPQT-NSHDSACASA-N 242.363 1.844 0 50 BDAA Nc1ccnn1Cc1ccc2c(c1)OCO2 4344218 NTKYUIFXDRHQNA-UHFFFAOYSA-N 217.228 1.242 0 50 BDAA CCc1ccc(N2C[C@H](C(N)=O)CC2=O)cc1 4520243 SQCUMQJOYNUQMF-SNVBAGLBSA-N 232.283 1.087 0 50 BDAA O=c1oc2cc(O)cc(O)c2c2c1CCC2 6057133 JZDAPLLTAVOOGR-UHFFFAOYSA-N 218.208 1.693 0 50 BDAA biogenic CCCCn1ncc(O)c(Cl)c1=O 6359967 UHFQJGAGKJGKRU-UHFFFAOYSA-N 202.641 1.402 0 50 BDAA CCc1noc([C@H](C)N2C[C@H](C)O[C@@H](C)C2)n1 229088923 UXPFAMJPHFCUMF-GUBZILKMSA-N 239.319 1.802 0 50 BDAA c1cncc(-c2nccn2CCn2ccnc2)c1 67880752 ULMFUKMZGLGUJC-UHFFFAOYSA-N 239.282 1.842 0 50 BDAA C[C@H]1Cc2cccc3c(=O)c(C(N)=O)cn1c23 35257812 ANCKPVZKBYNUKB-ZETCQYMHSA-N 228.251 1.218 0 50 BDAA CC(C)CCO[C@H](C)C(=O)Nc1ncn(C)n1 253423085 JXFFWSFXSJBHKU-SECBINFHSA-N 240.307 1.205 0 50 BDAA CCCCNC(=O)C1C(=O)CC(C)(C)CC1=O 155370660 OPXAUEQQOULPQG-UHFFFAOYSA-N 239.315 1.477 0 50 BDAA COc1ccc(-c2cnc(=O)[nH]c2)cc1OC 49822293 PYIOOQKMECWMIP-UHFFFAOYSA-N 232.239 1.454 0 50 BDAA CCC[C@@H]1CN(Cc2ncc[nH]2)C[C@H]1N(C)C 82135114 LHMQXVRBYHUUGL-VXGBXAGGSA-N 236.363 1.572 0 50 BDAA CCCNC(=O)[C@H](C)N1CCC[C@@H](C)C1 229225508 LTDFOLRWEVUWFZ-MNOVXSKESA-N 212.337 1.633 0 50 BDAA O=C(O)c1cc2ccccc2cc(C(=O)O)c1=O 45070099 UOIFXNMTVKZPQQ-UHFFFAOYSA-N 244.202 1.596 0 50 BDAA NC(=O)c1cc(N)ccc1C(F)(F)F 238613345 BSPCYPOCILQONI-UHFFFAOYSA-N 204.151 1.387 0 50 BDAA CNC(=O)CCc1cccc(C2CCNCC2)n1 252487451 HWJJNRLHBDFOJX-UHFFFAOYSA-N 247.342 1.227 0 50 BDAA CCOC(=O)c1ncc(Cl)c(Cl)n1 263624209 OJRAGYOVQRLUDO-UHFFFAOYSA-N 221.043 1.960 0 50 BDAA CCc1nnc(CN(C)C(=O)[C@H]2CC=CCC2)o1 584903090 ANKOSUGXNSSHSP-JTQLQIEISA-N 249.314 1.947 0 50 BDAA Cc1cc(N)c(N)cc1Br 62152694 BYYYESJDKPVYGB-UHFFFAOYSA-N 201.067 1.922 0 50 BDAA in-vitro C1C[C@@H](C2CCC3(CC2)OCCO3)CN1 1875360121 ZHAKWHBICUYJRB-LLVKDONJSA-N 211.305 1.529 0 50 BDAA CCN(C)C(=O)[C@]1(c2ccccc2)C[C@@H](N)C1 1357243305 NRNOEZDIWCYDEP-MQMHXKEQSA-N 232.327 1.524 0 50 BDAA C[C@H]1CCNC[C@H]1N(C)C(=O)OC(C)(C)C 95627687 GEUGTHQTDCPAHY-VHSXEESVSA-N 228.336 1.851 0 50 BDAA in-vitro COC(=O)c1cc(Cl)c(F)cc1N 85344402 YMJYSMHGAYKYQQ-UHFFFAOYSA-N 203.600 1.848 0 50 BDAA in-vitro C[C@H](O)CN1CCC(OC[C@@H]2CCCO2)CC1 170091650 PKDCRMJGLIADQR-AAEUAGOBSA-N 243.347 1.027 0 50 BDAA O=C1CC[C@H](Sc2ccc(F)cc2)C(=O)N1 170596280 QWDSHHPDHGILCA-VIFPVBQESA-N 239.271 1.723 0 50 BDAA Cn1cc[nH]c(=N[C@@H]2CCC[C@H]2C(C)(C)C)c1=O 585114057 NPYKHGJNHNDYPD-GHMZBOCLSA-N 249.358 1.829 0 50 BDAA C[C@@H](O)CNC(=O)NC[C@H]1Cc2ccccc21 192440076 IKBLRPWYHLWQEM-MWLCHTKSSA-N 234.299 1.006 0 50 BDAA CC(C)OCc1nc(-c2cnnn2C)cs1 656476368 RBADBEFEXBCIQJ-UHFFFAOYSA-N 238.316 1.864 0 50 BDAA O=C(O)c1nn(C(F)F)cc1Br 306200164 UHTUIUAZPHVOTG-UHFFFAOYSA-N 240.991 1.739 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@@H](C(=O)O)C1 1433078 HRMRQBJUFWFQLX-SSDOTTSWSA-N 215.249 1.328 0 50 BDAA in-vitro C[C@H]1CCN(C(=O)C2CC2)C[C@@H]1n1ccnc1 123382956 KTBCPDCDBWAAIR-JQWIXIFHSA-N 233.315 1.703 0 50 BDAA [N-]=[N+]=NCCNc1ccc([N+](=O)[O-])c2nonc12 139875899 VWIOSGPGSCRJCV-UHFFFAOYSA-N 249.190 1.853 0 50 BDAA CN1CCC(c2nc(-c3ccn(C)n3)no2)CC1 1615614765 RFMDOMORADFQMO-UHFFFAOYSA-N 247.302 1.279 0 50 BDAA CC(C)n1cc(CNc2cnn(C)c2)cn1 163975782 XSNKMWIWRSMUHS-UHFFFAOYSA-N 219.292 1.810 0 50 BDAA C[C@@H]1C[C@@H](C)CN([C@H]2CCCCNC2=O)C1 249106795 KDTSCLRFQHVKFR-UTUOFQBUSA-N 224.348 1.633 0 50 BDAA CN(CCC[C@@H](O)c1cccnc1)N=O 5140707 OGRXKBUCZFFSTL-SNVBAGLBSA-N 209.249 1.508 0 50 BDAA endogenous,world Cc1ccc(CC(=O)N2CCOCC2)cc1C 16648925 GJOJBQMQFUPEGU-UHFFFAOYSA-N 233.311 1.705 0 50 BDAA c1cncc(-c2noc([C@H]3CCCN3)n2)c1 19089618 GSELZSLDFVXXLZ-SECBINFHSA-N 216.244 1.556 0 50 BDAA O=C(OCc1ccccc1)[C@H]1C[C@H](O)C1 103540407 XNZBUAFOVHWZNQ-PHIMTYICSA-N 206.241 1.501 0 50 BDAA COC(=O)[C@H](N)Cc1ccc(Cl)cc1 19798338 FBHPVOLRIXZZMD-SECBINFHSA-N 213.664 1.383 0 50 BDAA in-vitro O=c1nc2cc(Cl)sc2c(O)[nH]1 1857781048 HPSUFUQFMZMIGE-UHFFFAOYSA-N 202.622 1.344 0 50 BDAA Cc1ccc(C(=O)NC2(C(=O)O)CC2)cc1F 203648070 KWYZKZMDMSAYQN-UHFFFAOYSA-N 237.230 1.481 0 50 BDAA CCCCNC(=O)[C@H]1COc2ccccc2O1 2059161 ZDYUZPGJKRXSRI-GFCCVEGCSA-N 235.283 1.743 0 50 BDAA NC(=O)C[C@H]1CCN(Cc2cccc(F)c2)C1 368575690 JJPJNXPGCHVWLG-LLVKDONJSA-N 236.290 1.523 0 50 BDAA CS(=O)(=O)c1cccc(NC(=O)C2CC2)c1 1428309 IQGVZQVQYAUDEZ-UHFFFAOYSA-N 239.296 1.439 0 50 BDAA CC(C)[C@@H]1Cc2[nH]c(=O)c(C(=O)O)cc2CO1 8658200 AFUFXACRYGRXQR-JTQLQIEISA-N 237.255 1.170 0 50 BDAA biogenic O=C(O)c1cccc(NC(=O)[C@H]2CCCO2)c1 367879 HQDKLCORJIEXRD-SNVBAGLBSA-N 235.239 1.502 0 50 BDAA CC1(C[C@@H]2[C@H](CC(N)=O)C2(C)C)OCCO1 517794 RBMKLNUHIGZRHT-DTWKUNHWSA-N 227.304 1.287 0 50 BDAA biogenic COC(=O)C1=C(C)NC(=O)C[C@@H]1c1cccnc1 758871 UJVQIMRBDFAXEM-SNVBAGLBSA-N 246.266 1.132 0 50 BDAA CCN(CC)c1ccc2c(c1)C(=O)N(C)C2=O 1235296 FHEQNAQJMRIYTO-UHFFFAOYSA-N 232.283 1.759 0 50 BDAA CC(=O)OC[C@@H]1CC=C(C)C[C@@H]1C(=O)O 2167193 VNASBZVBLIPEBK-UWVGGRQHSA-N 212.245 1.607 0 50 BDAA CS(=O)(=O)CC(=O)c1ccc(F)cc1 1402877 WRNGTQAJHRDDIY-UHFFFAOYSA-N 216.233 1.053 0 50 BDAA in-vitro Cc1nc[nH]c1CSCCn1cnnc1 67739772 CZFAITYJCXPAKF-UHFFFAOYSA-N 223.305 1.243 0 50 BDAA CN(C)C(=O)N1CCOc2cc(F)ccc21 118371118 ZRFJWTKRMDYJMS-UHFFFAOYSA-N 224.235 1.706 0 50 BDAA Cc1ccc(I)nn1 68593324 YJLFNBXIOWKHID-UHFFFAOYSA-N 220.013 1.390 0 50 BDAA in-vitro COc1ccc2cccc(CC(N)=O)c2c1 34477934 LGYBVRIYYBHYCX-UHFFFAOYSA-N 215.252 1.876 0 50 BDAA C[C@H](CC(=O)Nc1nccs1)n1cncn1 32498257 BZEWYOZSDMEXEN-SSDOTTSWSA-N 237.288 1.324 0 50 BDAA CC(C)n1nccc1N1C(=O)[C@@H](C)N(C)C1=O 328594657 FJKVFPOKYGYEMH-MRVPVSSYSA-N 236.275 1.251 0 50 BDAA Cc1ccc2c(c1)OC(=O)[C@@]2(O)C(F)(F)F 2601411 KROQNVWPOMVFIF-SECBINFHSA-N 232.157 1.664 0 50 BDAA C[C@]12CCc3ccccc3[C@]1(C)N(N)C(=O)O2 4698090 XGSYORXOHKODIZ-STQMWFEESA-N 232.283 1.933 0 50 BDAA C[C@@]1(C(=O)OCC(=O)C2CC2)CCCS1 151166726 LSNJKLLQMRBHIS-NSHDSACASA-N 228.313 1.794 0 50 BDAA COC(=O)C[C@@H](Oc1ccccc1)C(=O)OC 35287483 MNKWLOIUZVPYNJ-SNVBAGLBSA-N 238.239 1.170 0 50 BDAA C[C@@H](CO)NC1CCN(Cc2cccnc2)CC1 127641316 GMPSUFVCWGMMMS-LBPRGKRZSA-N 249.358 1.016 0 50 BDAA CN1C[C@@H](NC(=O)OCc2ccccc2)CC1=O 74861393 LJZLFXVXFXIIBV-NSHDSACASA-N 248.282 1.144 0 50 BDAA Cc1cccc(/C=C/C(=O)N2CC[C@@H](N)C2)c1 237824706 RXZLSSPDQDKJDH-URWSZGRFSA-N 230.311 1.568 0 50 BDAA Cc1ccc(=O)n(C[C@H]2CCC(F)(F)C2)n1 334622460 ZTUFEIJNJJMESD-VIFPVBQESA-N 228.242 1.987 0 50 BDAA CN(Cc1ccncc1F)c1cnn(C)c1 334706132 OUHBPDXXOGJNPU-UHFFFAOYSA-N 220.251 1.591 0 50 BDAA O=C([C@@H]1CC1(F)F)N1CCO[C@H](C2CC2)C1 336256297 WTRSKPHIINRGGR-IUCAKERBSA-N 231.242 1.279 0 50 BDAA CNC(=O)[C@@H]1C[C@@H]1c1cc(F)c(F)c(F)c1 184703344 KLCXGGPOBFFDSR-RNFRBKRXSA-N 229.201 1.953 0 50 BDAA CC(C)(C)O[C@@H]1C[C@H]1S(=O)(=O)C1CC1 45027752 MSMXZUHZRKTDJW-RKDXNWHRSA-N 218.318 1.520 0 50 BDAA C[C@@H](n1ccnc1-c1ncc[nH]1)C1(O)CC1 1875247709 PBQPMCXVENBDEU-MRVPVSSYSA-N 218.260 1.359 0 50 BDAA O=C1[C@H]([C@]2(O)C[C@H]3C=C[C@H]2C3)[C@H]2C=C[C@H]1C2 257356858 KRJLSROHJJOJAS-XFRRQUGMSA-N 216.280 1.705 0 50 BDAA C=CC(=O)N1CCOC[C@H]1c1ccc(F)cc1 863971036 BZXDSELPYJYHFA-LBPRGKRZSA-N 235.258 1.912 0 50 BDAA CCNC(=O)[C@H](CC)NC(=O)c1ccccc1 1875259159 YURWQOZVOAFQJV-NSHDSACASA-N 234.299 1.331 0 50 BDAA CC/C=C/CCN1C[C@@H](C(=O)O)C[C@@H](N)C1 1875302799 HUYITJNVNQPNMP-MJKAUQOVSA-N 226.320 1.077 0 50 BDAA C=CC(=O)NC[C@]1(CF)CC12CCOCC2 1875370502 RIPXIHSWXCEFJN-GFCCVEGCSA-N 227.279 1.445 0 50 BDAA COC[C@H](O)CN[C@@H]1c2ccccc2C[C@H]1C 241287452 LLJQEETWRSFNIQ-QKCSRTOESA-N 235.327 1.517 0 50 BDAA CCOC(=O)[C@H]1ON=C(c2ccccc2)O1 1565504846 RWSNSCBMVRAXBM-LLVKDONJSA-N 221.212 1.284 0 50 BDAA Cc1c(N)ncnc1-c1ccc2c(c1)OCCO2 88676356 FVMHEAYBDLSNOQ-UHFFFAOYSA-N 243.266 1.805 0 50 BDAA CCn1c(S)nnc1CNC(=O)C1CCC1 170621469 XREGFDTUDCAQCI-UHFFFAOYSA-N 240.332 1.003 0 50 BDAA CC(C)c1nccn1C[C@@H]1COCCO1 71757328 QTTOPLXJMNXUER-SNVBAGLBSA-N 210.277 1.422 0 50 BDAA O=C(NCCc1ccccc1O)[C@H]1CCOC1 194641862 ADKHXAVTFAXFKL-NSHDSACASA-N 235.283 1.087 0 50 BDAA CCCNC(=O)C1=CN(C)C(=CN=O)C=C1 1857524716 LJJVKOFBQDHOLL-UHFFFAOYSA-N 221.260 1.506 0 50 BDAA CC(C)N1C[C@@]2(CCCNC2)CCC1=O 1800414103 KXECZAKDBVOONE-LBPRGKRZSA-N 210.321 1.387 0 50 BDAA Cc1cc(C)cc(NC(=O)[C@@H]2CCC(=O)N2)c1 241543 VXMJQEZOUHNYDZ-NSHDSACASA-N 232.283 1.521 0 50 BDAA in-vitro COC(=O)Cc1cc(O)ccc1Br 116752433 FPINIQUTHBKAPZ-UHFFFAOYSA-N 245.072 1.870 0 50 BDAA N[C@@H](Cc1ccnc2ccccc12)C(=O)O 12360208 ZUYBRQWHZZVAHM-JTQLQIEISA-N 216.240 1.189 0 50 BDAA in-vitro CCCC(O)(CCC)CNc1c[n+]([O-])ccn1 1615551169 OIXICIGJWLJCOQ-UHFFFAOYSA-N 239.319 1.458 0 50 BDAA COc1ccc(NC2=NC(=O)CS2)cc1 12399155 CADDZOBCSQHROY-UHFFFAOYSA-N 222.269 1.737 0 50 BDAA Cc1occc1C(=O)N1C[C@@H](C)O[C@H](C)C1 16604945 GZXMRKQMLJPSEA-RKDXNWHRSA-N 223.272 1.837 0 50 BDAA CN1CCN(C(=O)Nc2ccccc2)CC1 236021 SXNAOFHNRSEHNL-UHFFFAOYSA-N 219.288 1.466 0 50 BDAA CCOc1cccc([C@H](N)CC(=O)O)c1 266181 FQVYSLNULCOBJV-SNVBAGLBSA-N 209.245 1.560 0 50 BDAA in-vitro Cc1ccc(C(=O)N2CC3(CN(C)C3)C2)s1 1270246251 AFHGQJXPMVAQRG-UHFFFAOYSA-N 236.340 1.444 0 50 BDAA Oc1ccc(-n2cnnn2)cc1Br 1857783690 QNJIJKCWFFFMGY-UHFFFAOYSA-N 241.048 1.130 0 50 BDAA Cn1cnnc1Cc1cccc(C(=O)O)c1 2325899516 ITRSKTCFXFTXSE-UHFFFAOYSA-N 217.228 1.104 0 50 BDAA COc1ccc(NCN2C(=O)CCC2=O)c(C)c1 1908708309 XPLUMLTYMRTVSV-UHFFFAOYSA-N 248.282 1.522 0 50 BDAA Sc1nnc(Cn2cnc3ccccc32)o1 411890 XVFMCINOUYEXJL-UHFFFAOYSA-N 232.268 1.756 0 50 BDAA O=C(CCc1ccccc1)N[C@H]1CCSC1=O 182200 IXNNBHGXSHYBQW-NSHDSACASA-N 249.335 1.768 0 50 BDAA COC(=O)c1ccc(C[C@@H]2CCCC2=O)o1 315009 PLTMWDJLYFXKEE-QMMMGPOBSA-N 222.240 1.978 0 50 BDAA biogenic Cc1cccc(OCC(=O)NC(C)C)c1 449336 ABSVEUDFZBBSOT-UHFFFAOYSA-N 207.273 1.898 0 50 BDAA CCCCN(CCCC)C(=O)[C@H](C)O 1871158 ZXORIQDKFRZFHV-JTQLQIEISA-N 201.310 1.796 0 50 BDAA in-vitro CSc1ccc(S(=O)(=O)NC2CC2)cc1 2869155 CPCSXWUAOXENMX-UHFFFAOYSA-N 243.353 1.849 0 50 BDAA CC[C@H]1COCc2nnc(Cn3cccn3)n21 2356144018 GUAWJOOEOHUOOC-VIFPVBQESA-N 233.275 1.004 0 50 BDAA CCCC[S@](=O)C[C@H](O)COC(C)C 2870788 WMNKPFNAZYRCAB-QMTHXVAHSA-N 222.350 1.321 0 50 BDAA CCNC(=O)C(=O)Nc1cccc(C)c1 2993812 NLNOUFADVYBYMG-UHFFFAOYSA-N 206.245 1.070 0 50 BDAA NC(=O)c1ccsc1NC(=O)c1ccco1 4275735 HEIVIJJEKZUFAZ-UHFFFAOYSA-N 236.252 1.692 0 50 BDAA CC(=O)N(CC(=O)O)c1ccc(C)cc1C 4672689 DCXXJSWRJFQZBR-UHFFFAOYSA-N 221.256 1.741 0 50 BDAA CCCn1nnnc1NCc1ccsc1 7263469 KFFHIUNIEXVURD-UHFFFAOYSA-N 223.305 1.757 0 50 BDAA COC(=O)C(=O)CC(=O)c1cccs1 100003546 NBLQZHPVSHJRML-UHFFFAOYSA-N 212.226 1.063 0 50 BDAA in-vitro C=CC(=O)NCc1cc2ccccc2n(C)c1=O 820437459 KSDCYOARONFOIT-UHFFFAOYSA-N 242.278 1.341 0 50 BDAA Cc1[nH]c2ncnn2c(=O)c1Cc1ccccc1 100145507 BAUPFMXKSUECKN-UHFFFAOYSA-N 240.266 1.317 0 50 BDAA Cc1ccc(C)c(NC(=O)C2=NCCN2)c1 170621768 OPUHLITXLPQORI-UHFFFAOYSA-N 217.272 1.244 0 50 BDAA O=C(O)c1cc2cc(F)c(O)c(F)c2oc1=O 26834195 VYNDHICBIRRPFP-UHFFFAOYSA-N 242.133 1.475 0 50 BDAA in-vitro CCOC(=O)[C@H](c1ccccc1)N1CCOCC1 32220463 OIUQKKNLLSEGIY-ZDUSSCGKSA-N 249.310 1.623 0 50 BDAA Cc1nn(C)cc1C(=O)Nc1ccncc1 1428581 FRZDOPSDHRDQOO-UHFFFAOYSA-N 216.244 1.376 0 50 BDAA O=C(c1ccc(-c2cn[nH]c2)o1)N1CCCC1 32581912 IPFJORFWALYHSH-UHFFFAOYSA-N 231.255 1.906 0 50 BDAA COc1ccc([C@H]2C[C@@H](C)N(CC(=O)O)C2)cc1 237278045 PIALFXJFPRGVIF-PWSUYJOCSA-N 249.310 1.958 0 50 BDAA Cc1ccccc1OCCN1CCN[C@@H](C)C1 40456346 JQSWZUUKTUBRMG-ZDUSSCGKSA-N 234.343 1.668 0 50 BDAA CNC(=O)c1ccc(Br)c(F)c1 43578615 RCKIBAQXMJQCNU-UHFFFAOYSA-N 232.052 1.948 0 50 BDAA O=C(C[C@H]1CCCOC1)NCc1ccno1 426549926 LHSGSEROROFETD-SECBINFHSA-N 224.260 1.108 0 50 BDAA c1cnn(CCCc2nc([C@H]3CCOC3)no2)c1 96148795 NEIGABWYNVYWRS-JTQLQIEISA-N 248.286 1.403 0 50 BDAA COC(=O)c1ccc(Br)nc1OC 95830464 BPQKMODYCOBBPO-UHFFFAOYSA-N 246.060 1.639 0 50 BDAA O=C(O)c1ncc2c(Br)c[nH]c2n1 238682285 BCXOJILOOMMVNX-UHFFFAOYSA-N 242.032 1.419 0 50 BDAA O=c1[nH]c2cccnc2n1-c1cccc(O)c1 299738284 QPZYOJVRTDNZBB-UHFFFAOYSA-N 227.223 1.419 0 50 BDAA O=Cc1cc(Cl)ncc1N1CC[C@H]1C(=O)O 725344880 AUBJNQQRCBNUGC-ZETCQYMHSA-N 240.646 1.211 0 50 BDAA CCOC(=O)Nc1cccc(-n2cnnc2)c1 65466246 IQAOPIOSPDBZHS-UHFFFAOYSA-N 232.243 1.836 0 50 BDAA C=CC(=O)N(CCO)Cc1cccc(F)c1 1875374683 CMXYAFCLWPLFNS-UHFFFAOYSA-N 223.247 1.333 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@@H]2CC(=O)N[C@@H]2C1 211835388 UNUGNCLUUCHAMY-RKDXNWHRSA-N 240.303 1.132 0 50 BDAA CC[C@@H]1CC[C@H](C(=O)Nc2cnns2)O1 276453862 CAHYJFGEBXSGKB-RNFRBKRXSA-N 227.289 1.434 0 50 BDAA COC1(C(=O)Nc2cnns2)CCC1 276673952 OAVNUEOZFHDSNP-UHFFFAOYSA-N 213.262 1.046 0 50 BDAA O=C1O[C@H](C(Cl)(Cl)Cl)N2CCC[C@@H]12 39326151 GWQBXRYSVSZLSL-UJURSFKZSA-N 244.505 1.704 0 50 BDAA in-vitro CNC(=O)[C@@H](C)Cn1ccnc1-c1ccc(C)o1 1875249198 LIONJSJKJFONJO-VIFPVBQESA-N 247.298 1.834 0 50 BDAA COC(=O)c1c(C)c(Br)nn1C 216748042 BZXRWWBSZRVIOK-UHFFFAOYSA-N 233.065 1.278 0 50 BDAA O=Cc1sc(N2CCC(=O)CC2)nc1Cl 2507509 OYKDHYMMKKENHN-UHFFFAOYSA-N 244.703 1.778 0 50 BDAA in-vitro CC(C)(C)OC(=O)NC1(CO)CCOCC1 116812562 QNPYJTQBCNHGDM-UHFFFAOYSA-N 231.292 1.053 0 50 BDAA in-vitro CC[C@@H](NC(=O)C1(O)CC1)C1CCCCC1 1615056183 HTDLAJLMPDEWFP-LLVKDONJSA-N 225.332 1.986 0 50 BDAA Nc1ccc2ncn(-c3ccccc3)c(=O)c2c1 1615055949 FXBJSPIUCJXVCV-UHFFFAOYSA-N 237.262 1.968 0 50 BDAA CN1CCN(c2ccc(-c3ccn[nH]3)cc2)CC1 5625571 QIUCNWDIHQUMBA-UHFFFAOYSA-N 242.326 1.829 0 50 BDAA Sc1nnnn1C12CC3CC(CC(C3)C1)C2 5816899 IFZAAQJJFQHGIG-UHFFFAOYSA-N 236.344 1.887 0 50 BDAA CNC(=O)[C@H]1CCCN(C(=O)OC(C)(C)C)C1 19421227 AFIWRTIXNJHJNT-VIFPVBQESA-N 242.319 1.380 0 50 BDAA COc1cc(I)ncn1 4198800 QDBUDQCGLQIPKI-UHFFFAOYSA-N 236.012 1.090 0 50 BDAA O=C1CNC(=O)N1C12CC3CC(CC(C3)C1)C2 216540 UFHNZPDKGVPJDQ-UHFFFAOYSA-N 234.299 1.507 0 50 BDAA Cc1cccc(NC(=O)[C@@H]2CCC(=O)N2)c1 272481 LZQXLUPHIITPDS-JTQLQIEISA-N 218.256 1.212 0 50 BDAA in-vitro O=C(c1ccc(Oc2ccccc2)cc1)C(O)O 2559759 YXORSXKQALCDKI-UHFFFAOYSA-N 244.246 1.972 0 50 BDAA in-vitro CC[C@@H]1CN(c2ncnc3[nH]ccc23)C[C@@H](C)O1 264701269 DVLXFIAECAJNOU-NXEZZACHSA-N 246.314 1.962 0 50 BDAA Cc1cnc(CN2CCCc3c2n[nH]c3C)cn1 934309550 UPWUEWYIPQXLKT-UHFFFAOYSA-N 243.314 1.769 0 50 BDAA CC[C@@H](O)CCNC(=O)c1ccc(O)c(C)c1 227040648 HYEIIKKWFOYCCX-LLVKDONJSA-N 237.299 1.591 0 50 BDAA C[C@H]1C[C@@H](C(=O)Nc2nccs2)CCN1 235711913 SCEPGQLFOPZKJT-YUMQZZPRSA-N 225.317 1.470 0 50 BDAA O=C(O)CSCc1cncc(F)c1 236430508 SJQDPKSWTJBTCC-UHFFFAOYSA-N 201.222 1.539 0 50 BDAA CC[C@@H](C(=O)O)N1CCO[C@@H](C(C)C)C1 263581672 XMNRRCIFLQEPFX-VHSXEESVSA-N 215.293 1.206 0 50 BDAA Cc1n[nH]c(C)c1NC(=O)[C@H]1[C@@H](C)C1(F)F 335047163 HSBZZZJENDCZCK-CLZZGJSISA-N 229.230 1.866 0 50 BDAA CCCN1CC[C@@H](Nc2nccnc2OC)C1 686294568 UOLVNNLJQIYXHS-SNVBAGLBSA-N 236.319 1.381 0 50 BDAA CC(=O)Nc1cccnc1Br 334547 WSJXANJCXMOZAA-UHFFFAOYSA-N 215.050 1.803 0 50 BDAA in-vitro O=C(NCC1CCC1)Nc1cnn2ncccc12 2325759811 WUGLUIONVSGPOI-UHFFFAOYSA-N 245.286 1.651 0 50 BDAA COC(=O)CSc1ccccc1C(=O)OC 111425 VXMQJUUBNSATNU-UHFFFAOYSA-N 240.280 1.738 0 50 BDAA Oc1nncc(N2CCCC2)c1Br 113843 VQDGSEAYARKYIA-UHFFFAOYSA-N 244.092 1.545 0 50 BDAA Cc1ccc(NC(=O)C(=O)NC(C)C)cc1 2966597 JGCXCCBFUIUUGQ-UHFFFAOYSA-N 220.272 1.458 0 50 BDAA Cn1c2c(c3ccccc31)CCNCC2 2018607 ZBXDOQWPGBISAR-UHFFFAOYSA-N 200.285 1.867 0 50 BDAA in-vivo CCCCCCOC(=O)[C@@H]1CN1C(C)(C)CO 4474952 NEXPOBYGIYTUJW-ZSOXZCCMSA-N 243.347 1.565 0 50 BDAA Cc1ccccc1NC(=O)c1ccnn1C 6741770 ULSKHUBFDVAOGN-UHFFFAOYSA-N 215.256 1.981 0 50 BDAA COc1c(F)cc(F)cc1NCC(=O)N(C)C 357190570 SIFJZNQKHCIALE-UHFFFAOYSA-N 244.241 1.474 0 50 BDAA c1ccc2c(c1)CC[C@H](N1CCOCC1)C2 22007632 XUNWLSIZOQCHMX-AWEZNQCLSA-N 217.312 1.876 0 50 BDAA COc1ccnc(-c2cnn3ccncc23)n1 118374185 JTAKTNUQPXTDBD-UHFFFAOYSA-N 227.227 1.195 0 50 BDAA CC(C)(C)CC(=O)NCCCN1CCOCC1 20467909 XRYYQGQSRYAOIJ-UHFFFAOYSA-N 242.363 1.261 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@H]2C[C@]2(O)C1 306694365 UTIYDNAIHWABOU-KWQFWETISA-N 213.277 1.378 0 50 BDAA COCCOC[C@](C)(N)c1ccccc1 406011232 VVRAOUWZHPNBOQ-LBPRGKRZSA-N 209.289 1.524 0 50 BDAA CCn1ccc(-c2n[nH]c(=O)n2C2CCCC2)n1 65459305 ZFHAOLBLKURYIX-UHFFFAOYSA-N 247.302 1.570 0 50 BDAA COC(=O)CC(=O)c1ccc(OC)cc1 2572852 VXXOASOINNOPGR-UHFFFAOYSA-N 208.213 1.441 0 50 BDAA biogenic,in-vitro CC(C)(C)OC(=O)N[C@]1(C(=O)O)CC[C@H]2C[C@H]21 253183345 KOSVYFCNHQQNBU-JOAULVNJSA-N 241.287 1.764 0 50 BDAA CO[C@@H]1CN(CCC(C)C)C[C@H]1C(=O)O 34927153 WTYCKEDMVMFJST-NXEZZACHSA-N 215.293 1.064 0 50 BDAA Cc1ccc(C2CCN(C(=O)[C@@H](C)O)CC2)cn1 336332611 WLOOPOBIBMGPGO-LLVKDONJSA-N 248.326 1.477 0 50 BDAA O=C(C1CCCC1)N1CC[C@H]2CC[C@@H](C1)N2 132886202 NQNFYKUEQAWOFF-NEPJUHHUSA-N 222.332 1.530 0 50 BDAA CC[C@H](C[C@@H](C)CO)NC(=O)CC(C)(F)F 239352051 AAXNDAVRBLZDEY-RKDXNWHRSA-N 237.290 1.945 0 50 BDAA O=C(NC1CCC(F)(F)CC1)N[C@H]1C[C@@H](O)C1 334702426 VZHKBLHBULMZMS-DTORHVGOSA-N 248.273 1.387 0 50 BDAA O=C1CNC(=S)N1c1ccc(F)c(Cl)c1 2747780 LWQRCJRXPUSWAS-UHFFFAOYSA-N 244.678 1.700 0 50 BDAA Cn1nccc1C(=O)N[C@H]1CCCC[C@@H]1F 713857302 WLXXTKLDAYSYAU-IUCAKERBSA-N 225.267 1.431 0 50 BDAA CCCCNC(=O)Nc1ncc(C(=O)O)s1 720019454 YEPBMIHYSYGLFA-UHFFFAOYSA-N 243.288 1.763 0 50 BDAA C=CC(=O)N1CCO[C@@H](COc2ccccc2)C1 863971246 LOFKKUWISCXGCQ-CYBMUJFWSA-N 247.294 1.479 0 50 BDAA Cc1cnn(C)c1C(=O)N1CCc2ncccc21 1342605767 ATGJBQLSRBQIFB-UHFFFAOYSA-N 242.282 1.326 0 50 BDAA Cc1nonc1NC(=O)[C@@H]1CCCCS1 272786269 AMYXYWQJDLTMTO-ZETCQYMHSA-N 227.289 1.602 0 50 BDAA C[C@@H](CSC(C)(C)C)NCC[S@](C)=O 167813494 XATDPMOSFHNKPS-LKFCYVNXSA-N 237.434 1.875 0 50 BDAA Cn1nc(CNC(=O)C2CCC2)c2ccccc21 170078903 YNYUEERUXCDEJB-UHFFFAOYSA-N 243.310 1.990 0 50 BDAA CC(C)(C)c1nc(N[C@H]2CCC[C@@H]2O)no1 195575482 CFEWCCJZDOIRRA-YUMQZZPRSA-N 225.292 1.692 0 50 BDAA C[C@H]1CCC(=CC(=O)N2CC[C@@H](C(=O)O)C2)C1 1857531864 YMSJQPORZATALT-GXSJLCMTSA-N 237.299 1.666 0 50 BDAA O=C(Cc1ccccn1)NC[C@@H]1CC1(F)F 1857695111 UORZUVAOKIXUAB-QMMMGPOBSA-N 226.226 1.396 0 50 BDAA O=C(NC1CNC1)c1conc1-c1ccccc1 1857699056 GJFDINXEDLYYKZ-UHFFFAOYSA-N 243.266 1.043 0 50 BDAA COC(=O)COc1ccc(C(C)=O)cc1 79007 ISVMGSYGCXYTNL-UHFFFAOYSA-N 208.213 1.441 0 50 BDAA in-vitro CN1CCC(N[C@@H]2CCN3CCCC[C@@H]23)CC1 217647617 KIFNVBDWODOUAK-KGLIPLIRSA-N 237.391 1.297 0 50 BDAA CN(C)C(=O)c1cncn1Cc1ccccc1 4352752 GXZORRZVOFHVJZ-UHFFFAOYSA-N 229.283 1.633 0 50 BDAA in-vitro O=c1[nH]c2ccccc2nc1C(F)(F)F 8873813 NOGLKXWLUDJZDQ-UHFFFAOYSA-N 214.146 1.942 0 50 BDAA in-vitro O=C(O)c1ccc(-c2cnc3nonc3n2)cc1 1848444210 WLVHRLQBKRTFHQ-UHFFFAOYSA-N 242.194 1.378 0 50 BDAA C[C@@H](NC(=O)COc1ccccc1)[C@H]1CCCO1 12383279 FCPPGHJYOKTRPP-DGCLKSJQSA-N 249.310 1.749 0 50 BDAA CC(C)(O)[C@@H]1Cc2c(ccc3ccc(=O)oc23)O1 898179 YRAQEMCYCSSHJG-NSHDSACASA-N 246.262 1.867 0 50 BDAA aggregator,biogenic,in-vitro O=C(O)[C@@H](O)c1c(O)ccc2ccccc12 3884042 KIJIBKVYISSOOB-NSHDSACASA-N 218.208 1.663 0 50 BDAA in-vitro CCOC(=O)c1cn(C)nc1C(F)F 35993965 MRQQMVMIANXDKC-UHFFFAOYSA-N 204.176 1.534 0 50 BDAA in-vitro Cc1cc(CNc2ccn(CCO)n2)cc(C)n1 1661887219 LZWMAVUUENNVLC-UHFFFAOYSA-N 246.314 1.499 0 50 BDAA O=C(O)c1cc(-c2ccnnc2)ccc1F 1241245276 CLPPHXLFIBIHCZ-UHFFFAOYSA-N 218.187 1.981 0 50 BDAA O=C(NCCCn1ccnc1)c1cccnc1 2434645 GXQHYNFPABEBQC-UHFFFAOYSA-N 230.271 1.098 0 50 BDAA OCCC[C@@H]1CCCN1C[C@H]1CCCOC1 252476828 CFOJKXPNQYOBAE-OLZOCXBDSA-N 227.348 1.650 0 50 BDAA COC(=O)[C@@H]1CCn2c(nnc2C2CCCC2)C1 261070486 RMOJLTCDSUPCRK-SNVBAGLBSA-N 249.314 1.671 0 50 BDAA CNc1ccnc(N(C)CCn2ccnc2C)n1 65534196 YBZBGHRNYQUGOD-UHFFFAOYSA-N 246.318 1.160 0 50 BDAA Cn1ncc(-c2cccc3c2OCC3)c1C(=O)O 534638532 VAKDPPYTFFIDBI-UHFFFAOYSA-N 244.250 1.720 0 50 BDAA C[C@H]1C[C@H](CO)CN(c2ccc(F)cn2)C1 335569094 PSEBQGYUDBMLSQ-UWVGGRQHSA-N 224.279 1.675 0 50 BDAA Cn1c(CC2(N)CCC2)nc2cnccc21 86852324 GMDUTERBNZTXKQ-UHFFFAOYSA-N 216.288 1.392 0 50 BDAA CC1(C)OC[C@H](COC(=O)c2cccnc2)O1 154488 ATDLDFFMESROCI-JTQLQIEISA-N 237.255 1.390 0 50 BDAA Oc1ccccc1C(=S)N1CCOCC1 212080 PNUFSDJAVWXYTK-UHFFFAOYSA-N 223.297 1.400 0 50 BDAA COC(=O)C[C@@H]1Nc2ccccc2SC1=O 532876 PAEFXQBNXDGIGO-QMMMGPOBSA-N 237.280 1.663 0 50 BDAA CCN(CC)C[P@](=O)(O)CCC(=O)O 3173043 NWVZSTDWHGITHV-UHFFFAOYSA-N 223.209 1.031 0 50 BDAA Cc1nonc1CN=c1nc(C)c(C)c(C)[nH]1 2356168686 BAJACBHJCVWJTO-UHFFFAOYSA-N 233.275 1.127 0 50 BDAA COC(=O)c1cc(-c2ccc(OC)cc2)n(C)n1 51330804 HYNKQONIABFAPC-UHFFFAOYSA-N 246.266 1.882 0 50 BDAA CC(=O)NCc1ccc(-n2ccnc2)cc1 20489728 KHHYMKZNFVGZHR-UHFFFAOYSA-N 215.256 1.508 0 50 BDAA CC[C@H](C)[C@H](C)NCc1ccc(-c2nn[nH]n2)o1 820863900 WAVMAALVJKTPKA-IUCAKERBSA-N 249.318 1.984 0 50 BDAA CCn1c(-c2cccc(C)c2C)n[nH]c1=O 65428007 UZGGKAKDGPKYRF-UHFFFAOYSA-N 217.272 1.875 0 50 BDAA Cc1nc([C@@H](C)NC2CCSCC2)n[nH]1 65499446 KKPNGPZJKBJAJP-SSDOTTSWSA-N 226.349 1.659 0 50 BDAA Cc1ccccc1-n1nc(O)ccc1=O 1022131 UZVFLTARHBHFPT-UHFFFAOYSA-N 202.213 1.247 0 50 BDAA biogenic CC(C)(C)OC(=O)NCCCC[C@H](N)C(=O)O 2384792 VVQIIIAZJXTLRE-QMMMGPOBSA-N 246.307 1.093 0 50 BDAA biogenic,in-vitro CCCn1nccc1NC(=O)[C@H]1CCC(O)=N1 329141074 JYWOHOXHCJBNTF-MRVPVSSYSA-N 236.275 1.351 0 50 BDAA COC(=O)CN(C)C(=O)OCc1ccccc1 35163009 SGYJPUUHRNRXTI-UHFFFAOYSA-N 237.255 1.428 0 50 BDAA Oc1nc(C2CCCC2)nc2c1CCNC2 77506170 YUUZDFQNENHPRW-UHFFFAOYSA-N 219.288 1.486 0 50 BDAA O=C1N(Cc2ccccc2)C[C@]12CCCN2 214468731 JNKKPGSCKHEUKI-CYBMUJFWSA-N 216.284 1.151 0 50 BDAA CNC(=O)N(C)C(=O)Oc1ccccc1 71774140 GKZMIYQJHUFZRH-UHFFFAOYSA-N 208.217 1.457 0 50 BDAA N[C@H](CC[C@H]1CCOC1)c1cccnc1 238682046 BKKVZXYNKXDYFM-CMPLNLGQSA-N 206.289 1.898 0 50 BDAA CCCN1C[C@H](C(=O)Nc2cccnc2)CC1=O 40455967 PXZPRURZTQSUIK-SNVBAGLBSA-N 247.298 1.279 0 50 BDAA [O-][n+]1cccc(Oc2cccc(O)c2)c1 96027838 VCUPJVZKOSIETG-UHFFFAOYSA-N 203.197 1.818 0 50 BDAA CC(C)(O)CN[C@@H]1CCN(c2ccccc2)C1 602591063 NJZYYNJCSRUXSN-GFCCVEGCSA-N 234.343 1.626 0 50 BDAA Cc1nc(N(C)C)nc(-c2cncnc2)c1C 825275768 OPZNSYUAFZLZHI-UHFFFAOYSA-N 229.287 1.616 0 50 BDAA Cc1cc(-n2cccn2)ccc1NC(=N)N 585138640 VQOIFVPMHAHULV-UHFFFAOYSA-N 215.260 1.486 0 50 BDAA C[C@H](N)CN(C)Cc1ccc2c(c1)CNCC2 863567470 FHFQMLWSOHAKPT-NSHDSACASA-N 233.359 1.111 0 50 BDAA C=CC(=O)N1CC[C@@]2(C1)OCc1ccccc12 863971431 SYIDZJVAINDDEL-AWEZNQCLSA-N 229.279 1.830 0 50 BDAA CCCCC[C@H]1NC(=O)[C@@H](CC(C)C)NC1=O 1875278921 XCSINARFDVHXKA-GHMZBOCLSA-N 240.347 1.596 0 50 BDAA CC(C)C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1CC(=O)O 1875308553 LAAMLKBSXLZXMW-IVZWLZJFSA-N 225.288 1.497 0 50 BDAA CCCN1CCC(NC(=O)c2cccnc2)CC1 16604880 URUADIONNZOMFT-UHFFFAOYSA-N 247.342 1.686 0 50 BDAA COCCc1cc(O)nc([C@@H](C)C2CC2)n1 1776003833 IEZUGSNIMRWURH-QMMMGPOBSA-N 222.288 1.885 0 50 BDAA CCOC(=O)c1ncc2scnc2c1O 1565503714 WVCKQHMZXRRFQK-UHFFFAOYSA-N 224.241 1.574 0 50 BDAA O=C(NC[C@H](C(=O)O)C1CCC1)C1CC=CC1 663152888 MFPJPIOQPCRQIR-NSHDSACASA-N 237.299 1.570 0 50 BDAA O=C(O)c1ccc(=O)n(Cc2ccccc2)c1 169890 LDTBMEOGSQFGDK-UHFFFAOYSA-N 229.235 1.595 0 50 BDAA in-vitro Cc1ccccc1-c1cc(N)n(CCO)n1 12480537 LBEMQCUNQVODFA-UHFFFAOYSA-N 217.272 1.433 0 50 BDAA in-vitro NS(=O)(=O)CCCCC(F)(F)F 757066088 FWWODOFTLIXYMC-UHFFFAOYSA-N 205.201 1.008 0 50 BDAA Cn1cncc1CN(CCO)C[C@H]1CC=CCC1 1704313949 UPIOMJYBZYNBTI-ZDUSSCGKSA-N 249.358 1.571 0 50 BDAA CCO[C@@H](C)C(=O)NC1CCC(C(=O)O)CC1 262107974 MMURIEVCJXTCCH-IDKOKCKLSA-N 243.303 1.171 0 50 BDAA Oc1cc(N2CCC[C@@]3(CCC[C@H]3O)C2)ncn1 1704302827 BUAMKAMZIQIOCJ-MFKMUULPSA-N 249.314 1.314 0 50 BDAA O=C1[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)N1Cc1ccco1 103964773 JQNZPVNFGNKHTE-GAIPPQHRSA-N 245.278 1.811 0 50 BDAA C[C@H](Nc1ccncc1Cl)C(=O)NC1CC1 162574536 IUVKQHOBCUMQFX-ZETCQYMHSA-N 239.706 1.814 0 50 BDAA CC1=NO[C@@](C)(c2nc(C3CC3)no2)C1 1615550755 MFHGGSZDOKODJC-SNVBAGLBSA-N 207.233 1.958 0 50 BDAA Cc1cc(NCCO)nc2ccccc12 5846772 QMDHUSASLCCYQV-UHFFFAOYSA-N 202.257 1.947 0 50 BDAA Nc1cc(-c2cccc(Cl)c2)nn1CCO 12879556 LLLFIKCYZCLASI-UHFFFAOYSA-N 237.690 1.778 0 50 BDAA O=c1ccc2ncc(Br)cc2[nH]1 168732312 TWFKBNQKSWQBDC-UHFFFAOYSA-N 225.045 1.686 0 50 BDAA C[C@@H](NC(=O)c1cc2ccccc2n1C)C(=O)O 208124494 KLCXLVJQJFDFPJ-MRVPVSSYSA-N 246.266 1.381 0 50 BDAA CCOc1ccc(NS(=O)(=O)CC)cc1 482788 QBIODRNAWHXHPW-UHFFFAOYSA-N 229.301 1.847 0 50 BDAA in-vitro CC(C)(C)OC(=O)N[C@H]1[C@H]2CC[C@H]1NC2 238853867 LKMTYLUKCLIYBU-YIZRAAEISA-N 212.293 1.262 0 50 BDAA in-vitro Cc1cnc(NCc2nc(C)c(C)[nH]2)nc1 902100949 UNWKWQVIDQMRBV-UHFFFAOYSA-N 217.276 1.737 0 50 BDAA C[C@@H](CN1CCC[C@H](C(N)=O)C1)c1ccccc1 278021 COBNTSYACIFRCW-JSGCOSHPSA-N 246.354 1.987 0 50 BDAA O=C(OCc1ccccc1)N1[C@H]2CC[C@H]1CNC2 258000737 PTTFWQHWHMDPNS-STQMWFEESA-N 246.310 1.759 0 50 BDAA CC[C@H](NC(=O)c1ccn(C(C)C)n1)[C@H](C)O 331350795 NYFKLPVYFFULOB-UWVGGRQHSA-N 239.319 1.353 0 50 BDAA CC(C)(C(=O)N[C@@H]1CCC[C@H]1O)C(F)F 335124455 OOTHYUGOJHIDBM-RNFRBKRXSA-N 221.247 1.307 0 50 BDAA Nc1nc(CNC(=O)c2cncs2)cs1 827597697 AFYSBYVBWDGRMR-UHFFFAOYSA-N 240.313 1.112 0 50 BDAA Cc1cc(N2CCCC[C@H]2C)n2ncnc2n1 4488344 IFVWTMWVHVPPEQ-SNVBAGLBSA-N 231.303 1.812 0 50 BDAA Cn1nc(-c2ccc(C(N)=O)cc2)nc1C1CC1 2100534390 GIXNYAOWWUDTFC-UHFFFAOYSA-N 242.282 1.458 0 50 BDAA Cc1noc([C@@H]2CCCCN2C(=O)C2CC2)n1 286592303 ZATGQJLXQZJHGV-JTQLQIEISA-N 235.287 1.842 0 50 BDAA CCOC(=O)c1[nH]c(C)c(CCC(=O)O)c1C 179374 CUMYMXCUGHBKLV-UHFFFAOYSA-N 239.271 1.825 0 50 BDAA biogenic COc1ccc(NC(=O)N2CCN(C)CC2)cc1 236008 DINOBHBKGMHQSE-UHFFFAOYSA-N 249.314 1.475 0 50 BDAA OCC1(CO)c2ccccc2-c2ccccc21 403229 RHBLISBUFROBBC-UHFFFAOYSA-N 226.275 1.938 0 50 BDAA CN1C(=O)O[C@@](C)(c2ccccc2)C1=O 1688196 ZKTHIBXNLHSVCK-NSHDSACASA-N 205.213 1.510 0 50 BDAA COc1ccc(OC)c([C@@](C)(CN)CCN)c1 4795982 BWWQVJSNLDLCEH-CYBMUJFWSA-N 238.331 1.269 0 50 BDAA CNC(=O)[C@@H]1CCC[C@@H]1N[C@H](C)c1ccccn1 225545723 ALWORZOEFFWKAC-WZRBSPASSA-N 247.342 1.647 0 50 BDAA OC[C@@H]1[C@H](CO)[C@H]2C=C[C@H]1[C@@]13C=C[C@]21CC=CC3 104286626 JVPCDHCRCSVLAW-JXEZDRHFSA-N 244.334 1.912 0 50 BDAA CCc1noc(C)c1C(=O)N[C@H](C)c1nnc[nH]1 227765798 GDDUECUNBKNFGU-ZCFIWIBFSA-N 249.274 1.155 0 50 BDAA COc1cccc(-n2nc(C(=O)O)cc2C)n1 67491032 SRZYJHUXBGDHSZ-UHFFFAOYSA-N 233.227 1.283 0 50 BDAA CC(=O)c1csc(C(=O)N[C@@H](C)C(=O)O)c1 123990899 GFGPMEQVMWQCIM-YFKPBYRVSA-N 241.268 1.154 0 50 BDAA CC(C)[C@H]1CCN1C(=O)Nc1ccnnc1 333802620 DPCBGVQJXQLLQC-SNVBAGLBSA-N 220.276 1.739 0 50 BDAA C[C@H]1CN(C(=O)CCN)[C@@H](c2ccccc2)CO1 237584081 WYZKQAIULGZMIN-WCQYABFASA-N 248.326 1.324 0 50 BDAA Cc1ccc(C(=O)NC2(C(F)F)CC2)cn1 334368665 SQXSNEYTEINHMH-UHFFFAOYSA-N 226.226 1.918 0 50 BDAA O=C(CC1(O)CCC1)N1CCC=C(F)C1 335373302 HDWDYDGXVWMJGS-UHFFFAOYSA-N 213.252 1.377 0 50 BDAA Cn1nccc1CN1CCC[C@H](c2ccn[nH]2)C1 121257484 FCWHYMOAQSKIIW-NSHDSACASA-N 245.330 1.523 0 50 BDAA CC[C@@H]1C(=O)NCCN1[C@@H]1C=CCCC1 227200743 LGZHNVXTDDNRHF-GHMZBOCLSA-N 208.305 1.306 0 50 BDAA CC(=O)NCc1cc(C)nc(N2CCCC2)n1 292069214 BIZFTRRMFKQXFB-UHFFFAOYSA-N 234.303 1.021 0 50 BDAA CCC(CC)CN1CCO[C@@H](COC)C1 179885281 PJLVVSFRQKRSQR-GFCCVEGCSA-N 215.337 1.770 0 50 BDAA Cc1nn(C)c2nc3c(c(N)c12)C(=O)CCC3 616591815 UKSGGKAPABXLQZ-UHFFFAOYSA-N 230.271 1.378 0 50 BDAA C=CC(=O)N1CCC[C@@H](c2cccnc2)C1 863971309 OAAFUJFJNRCDIQ-GFCCVEGCSA-N 216.284 1.974 0 50 BDAA C=CC(=O)N1CC2(CCC2)[C@H]1C1CCOCC1 863971189 IFDTZVKQRDFQRM-CYBMUJFWSA-N 235.327 1.980 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@@]2(CCCN2)C1 43220734 JMCDKYJLNLUCRX-LBPRGKRZSA-N 226.320 1.749 0 50 BDAA in-vitro C=CC(=O)NC[C@](C)(O)c1cccc(F)c1 1776003457 QUYQMIKJAQEXKJ-LBPRGKRZSA-N 223.247 1.335 0 50 BDAA Cc1nonc1NC(=O)[C@H]1CCCCS1 272786263 AMYXYWQJDLTMTO-SSDOTTSWSA-N 227.289 1.602 0 50 BDAA CC(C)(C)OC(=O)N1Cc2nc[nH]c(=O)c2C1 95630138 BXXXVYDHJCLIKQ-UHFFFAOYSA-N 237.259 1.021 0 50 BDAA in-vitro CC(C)(C)OC(=O)NC[C@@]12CNC[C@H]1C2 100009218 UIYMGRQQGQOESZ-LDYMZIIASA-N 212.293 1.121 0 50 BDAA in-vitro CC[C@@]1(C(=O)N(C)C[C@H](C)COC)CCCN1 170082408 WPAFOSUDCDXRTI-AAEUAGOBSA-N 242.363 1.260 0 50 BDAA Cc1ncccc1CN[C@H](C(N)=O)C(C)(C)C 170087183 NSVWBVMSEPWJIW-LLVKDONJSA-N 235.331 1.380 0 50 BDAA CCO[C@@H]1C[C@H]1NC(=O)Cc1c(C)noc1C 170614981 GNCIDQGMLOBBPO-GHMZBOCLSA-N 238.287 1.128 0 50 BDAA C[C@@H]1OCCC[C@@H]1C(=O)Nc1cnn(C)c1 188513298 UXWUSBQJAYGPQL-WPRPVWTQSA-N 223.276 1.174 0 50 BDAA CCc1cccnc1C(=O)N[C@@H]1CC[C@H](CN)C1 423732891 AVPCULWMSIYIKC-CMPLNLGQSA-N 247.342 1.501 0 50 BDAA COc1ccc(CCN2CCC(N)CC2)cc1 5720477 HTGMIBQQTLUEKV-UHFFFAOYSA-N 234.343 1.661 0 50 BDAA in-vitro CCCNC(=O)[C@@H]1CCCC[C@H]1C(=O)O 6043292 DUWRESTURQQSES-RKDXNWHRSA-N 213.277 1.404 0 50 BDAA in-vitro Cc1noc(C[S@@](=O)c2ccoc2C)n1 252480826 CEGAEGMWWLEKAL-OAHLLOKOSA-N 226.257 1.587 0 50 BDAA COC(=O)C[C@@H](C)N[C@H](C)CC1CCOCC1 1616034198 HRLITXZNIICQHJ-GHMZBOCLSA-N 243.347 1.733 0 50 BDAA O=C(O)Cc1ccc(Br)cn1 35569930 ATKULCGQSLCGEK-UHFFFAOYSA-N 216.034 1.471 0 50 BDAA in-vitro COc1ccnc(Cn2nc(C)nc2C)c1 1775993630 SWBSKRQZTLHBHP-UHFFFAOYSA-N 218.260 1.347 0 50 BDAA CN(C)CCN(C)Cc1ccc(F)c(F)c1 19607276 WSZKPYMDYFAABV-UHFFFAOYSA-N 228.286 1.958 0 50 BDAA COc1cccc2c1OC[C@@H](C(C)=O)C2 165888381 AGDMIWPFPLULIH-JTQLQIEISA-N 206.241 1.835 0 50 BDAA CC1(C)O[C@@H]2OC[C@@]3(COC(C)(C)O3)[C@H]2O1 4543478 WGCOBUGUSFKJSL-DKCNOQQISA-N 230.260 1.016 0 50 BDAA CC(C)OC(=O)/C=C/C(=O)OC(C)C 4802600 FNMTVMWFISHPEV-AATRIKPKSA-N 200.234 1.446 0 50 BDAA in-vitro O=C1CCN(C(=O)c2ccc(C(=O)O)cc2)CC1 2569649 XXONJRIUBHNYLZ-UHFFFAOYSA-N 247.250 1.190 0 50 BDAA in-vitro Cc1cc(N)n2nc(C(F)(F)F)nc2n1 3260176 QRCPPCZBRATEIF-UHFFFAOYSA-N 217.154 1.034 0 50 BDAA in-vitro O=C(Cc1n[nH]c2ccccc12)N1C[C@@H]2C[C@H]2C1 628507093 SXTNHTJNTPBDFM-UWVGGRQHSA-N 241.294 1.584 0 50 BDAA C=CC(=O)N1CCCC[C@@H]1c1ncno1 2325895279 QUKQMAHFTFPDKT-MRVPVSSYSA-N 207.233 1.309 0 50 BDAA C[C@H](CN1CCN(CCO)CC1)c1ccccc1 22455493 DIMKDFCALIOQOI-CQSZACIVSA-N 248.370 1.400 0 50 BDAA CCNc1ccnc(N2CCN3CCC[C@@H]3C2)n1 65373111 VSUUWGXKIDEHSI-LLVKDONJSA-N 247.346 1.193 0 50 BDAA O=C(O)CCCC(=O)Nc1ccccn1 266517 BBRRLSPBPBDMTE-UHFFFAOYSA-N 208.217 1.275 0 50 BDAA O=C(O)[C@H]1CCCN1C(=O)C1CCCCC1 1447056 HAKVQQRIKXMAJZ-SNVBAGLBSA-N 225.288 1.642 0 50 BDAA O[C@]12CCCC[C@@H]1O[C@@]1(O)CCCC[C@@H]1O2 2517043 OLLWHBLCQGPTMZ-BJDJZHNGSA-N 228.288 1.296 0 50 BDAA CCS(=O)(=O)NCCC1=CCCCC1 6048740 JGVJVIRPPVNREF-UHFFFAOYSA-N 217.334 1.816 0 50 BDAA O=C1NCCNc2c1cnc1ccccc21 53994747 WZUYVCKLZXJQNZ-UHFFFAOYSA-N 213.240 1.390 0 50 BDAA biogenic CCn1nnnc1NCc1ccc(C)cc1 8340042 IHSGHGWFRDTJGE-UHFFFAOYSA-N 217.276 1.614 0 50 BDAA COCC(=O)Nc1ccc(OC)c(Cl)c1 458570 YXQGWDNWGWYUHL-UHFFFAOYSA-N 229.663 1.934 0 50 BDAA O=C(N[C@@H]1CCN(CC(F)F)C1)c1ccc[nH]1 416341209 WDSOFWPWLIXPHR-MRVPVSSYSA-N 243.257 1.084 0 50 BDAA Cc1cc(C[C@H](C)NC(=O)N[C@H]2C[C@H]2C)n[nH]1 246924463 NBNYGEUPLJPZFU-FYBVGQRMSA-N 236.319 1.357 0 50 BDAA COCCn1c(-c2cccc(OC)c2)cnc1N 20442326 XGXPZVVXNQUALU-UHFFFAOYSA-N 247.298 1.787 0 50 BDAA c1cc2cc(N3CCNCC3)ccc2cn1 26895988 YRAWOBIYPTYSJG-UHFFFAOYSA-N 213.284 1.644 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1C[C@H]2CC[C@H]1C[C@@H]2N 117992003 SIFPHPJZXMHDLP-UTLUCORTSA-N 226.320 1.733 0 50 BDAA C[C@]1(c2nc(-c3nnc[nH]3)no2)CCCS1 147463088 UVGMWQSZVZAALI-SECBINFHSA-N 237.288 1.597 0 50 BDAA CN(C)C(=O)c1cc(C(=O)c2ccccc2)c[nH]1 1395667 HFPQVHANMLDDIF-UHFFFAOYSA-N 242.278 1.948 0 50 BDAA c1cc(Cc2noc([C@H]3C[C@]34CCOC4)n2)no1 329586657 MOWVVOBUKYIPQF-SKDRFNHKSA-N 247.254 1.542 0 50 BDAA O=C1Cc2cc(Br)ccc2C(=O)N1 36244051 HKYFVARBWSUEAJ-UHFFFAOYSA-N 240.056 1.262 0 50 BDAA CCOC(=O)c1cc(-c2ccccn2)[nH]n1 32251818 UDPAIBGYGUIPAP-UHFFFAOYSA-N 217.228 1.648 0 50 BDAA COc1cccc([C@H]2CCCN2CC(=O)O)c1 237335472 NBCQQSMVTRHXHN-GFCCVEGCSA-N 235.283 1.917 0 50 BDAA O=C(O)c1ccc(=O)n2c1CCCCC2 76640924 AFXFWUFKYQWUKV-UHFFFAOYSA-N 207.229 1.273 0 50 BDAA Cc1ccoc1C(=O)N1C[C@@H](F)C[C@H]1CO 334539789 VXKWTZHKNWEAGI-IUCAKERBSA-N 227.235 1.133 0 50 BDAA COCc1nc(-c2ccc(N(C)C)nc2)n[nH]1 426490770 WRMVCBXGZFOQQY-UHFFFAOYSA-N 233.275 1.079 0 50 BDAA CC(=O)O[C@@H]1[C@H]2[C@H]3S[C@@H]4[C@H]5[C@@H]3CC[C@@H]2[C@@H]5[C@H]14 253494239 WUYWDGFGKXAKCS-MOFWJRLTSA-N 236.336 1.934 0 50 BDAA CC(C)(C)OC(=O)c1c(N)nc2n1CCCC2 390822097 BSRLMYRYEHDDRM-UHFFFAOYSA-N 237.303 1.757 0 50 BDAA C(Cc1nc(C2CC2)no1)N[C@@H]1CCSC1 670439048 VEDZQBQPQMJONR-SECBINFHSA-N 239.344 1.585 0 50 BDAA Cc1nc(O)c2c(n1)CN([C@@H](C)C1CCC1)C2 670454619 CNDJAEWZCUMDIV-QMMMGPOBSA-N 233.315 1.995 0 50 BDAA COC(OC)c1c(Cl)cnc2c1OCCO2 66054450 MFZAXAGRAFMJGA-UHFFFAOYSA-N 245.662 1.798 0 50 BDAA in-vitro C[C@H](O)C[C@H]1CCCN1c1ncccc1F 269833273 GBWNNUQEVDDGQJ-VHSXEESVSA-N 224.279 1.960 0 50 BDAA CC1(C)[C@H]2CC=C(CN3CCNC(=O)C3)[C@@H]1C2 952970704 BJJLDXNZUKAVCP-RYUDHWBXSA-N 234.343 1.411 0 50 BDAA CC[C@H](CO)NC(=O)[C@H](C)N1[C@H](C)CC[C@H]1C 241338562 MBUSPRHNIMYAHO-WISYIIOYSA-N 242.363 1.135 0 50 BDAA CCc1cn(Cc2nc([C@@H](C)OC)no2)cn1 1459266079 ZREKGJPMGLUPPC-MRVPVSSYSA-N 236.275 1.584 0 50 BDAA Fc1cccnc1N1CCOC2(CCC2)C1 270818392 RFSZCAVFZJJGNS-UHFFFAOYSA-N 222.263 1.980 0 50 BDAA COCc1cn([C@@H](C)c2cccnc2)nn1 899719591 UQMBXOSOJUKUDC-VIFPVBQESA-N 218.260 1.429 0 50 BDAA Fc1ccc(CCn2ccnn2)cc1F 185354563 UIPQSGQOPWWLNV-UHFFFAOYSA-N 209.199 1.799 0 50 BDAA C[C@@H]1CCN(Cc2nc(-c3ccncc3)no2)C1 584906961 MBDTUSNUFUCRKB-SNVBAGLBSA-N 244.298 1.973 0 50 BDAA Cc1cnccc1CNC(=O)[C@@H]1CCCO[C@@H]1C 190553169 VVQXVIOJGAWCTH-DGCLKSJQSA-N 248.326 1.821 0 50 BDAA CO[C@@H]1C[C@H](NS(=O)(=O)C2CC2)C12CCC2 562783804 LREGLAFRONEUSC-VHSXEESVSA-N 245.344 1.026 0 50 BDAA C[C@@H]1CCCC[C@H]1CN1CCO[C@@H](CO)C1 195560396 SVLQQXIJPAJIMQ-FRRDWIJNSA-N 227.348 1.506 0 50 BDAA Cc1ccc2nc3n(c(=O)c2c1)CCC3 142682 WGMDMAZNZCEADV-UHFFFAOYSA-N 200.241 1.651 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@]2(C(=O)O)C[C@H]2C1 106879342 RMTDJEYZSNNPNM-UFBFGSQYSA-N 241.287 1.718 0 50 BDAA in-vitro C=CC(=O)N[C@H]1CCC[C@H]1Cc1cc(C)nn1C 1615563946 ZZMRJYQMMOAFLS-AAEUAGOBSA-N 247.342 1.742 0 50 BDAA CCc1ccc(CN2C[C@H](O)[C@@H](F)C2)nc1 1616107840 QXZZNOTVLPUKDY-RYUDHWBXSA-N 224.279 1.159 0 50 BDAA CC[C@@H]1COCc2nnc(-c3cnccn3)n21 1772814817 CUANOZVHIHLMNF-MRVPVSSYSA-N 231.259 1.216 0 50 BDAA FC(F)(F)c1ccc(N2CCOCC2)nc1 12341347 GUJQKMWPUOKKPC-UHFFFAOYSA-N 232.205 1.937 0 50 BDAA CC(=O)c1cccc(NC(=O)/C=C/C(=O)O)c1 1296751 YYXORIWGLJYIAI-AATRIKPKSA-N 233.223 1.469 0 50 BDAA COc1cc(C)[n+]([O-])cc1Br 167939428 BFLWORSQXURLHY-UHFFFAOYSA-N 218.050 1.400 0 50 BDAA CCCNC(=O)C(=O)Nc1cccc(OC)c1 2994063 VCWKVWAGUCYVCP-UHFFFAOYSA-N 236.271 1.160 0 50 BDAA C[C@@H]1Sc2ccc(C(=O)O)cc2NC1=O 336195 QSSXMCACTGDTCK-YFKPBYRVSA-N 223.253 1.818 0 50 BDAA in-vitro C[C@@H]1CN([C@H](C)C(=O)O)C[C@H](c2ccccc2)O1 237526433 GLXBRWPDXDALMM-NQBHXWOUSA-N 249.310 1.922 0 50 BDAA O=C(CSc1nc2ccccc2[nH]1)NC1CC1 68099 WKXBIMSGCQIILR-UHFFFAOYSA-N 247.323 1.934 0 50 BDAA COC(=O)COc1ccc2c(C)cc(=O)oc2c1 139045 YTGRPSJZLPPIGC-UHFFFAOYSA-N 248.234 1.653 0 50 BDAA biogenic COc1ccc(OC[C@H]2CNC(=O)O2)cc1 531589 QYZDEEHEJPYXDQ-SNVBAGLBSA-N 223.228 1.182 0 50 BDAA N=C1NC(=O)/C(=C\c2cccc(C(=O)O)c2)S1 4819957 JEEBUAIWWDWFPU-VMPITWQZSA-N 248.263 1.523 0 50 BDAA COc1cc(S(=O)(=O)N(C)C)ccc1Cl 6747584 NKCQNLVWAOMPSI-UHFFFAOYSA-N 249.719 1.599 0 50 BDAA CC1(C)[C@@H]2C(=O)N(c3ccc(O)cc3)C(=O)[C@H]21 100162599 WKOAIGCEIKPCKN-UWVGGRQHSA-N 231.251 1.538 0 50 BDAA Cc1nsc(NC(=O)N[C@H]2CCCOC2)n1 55134375 PTBHPQZQYUPDSY-ZETCQYMHSA-N 242.304 1.147 0 50 BDAA CC1(C(=O)O)CCC2(CC1)OCCO2 117379092 REHMBWJXVOATBQ-UHFFFAOYSA-N 200.234 1.394 0 50 BDAA CCOC(=O)[C@H](CC(N)=O)c1ccccc1 22342942 UQIBBCBWYLPIIC-SNVBAGLBSA-N 221.256 1.209 0 50 BDAA COc1ccc(F)c(-c2cc(=O)[nH]c(N)n2)c1 65536638 FELYYPGHBOQZIP-UHFFFAOYSA-N 235.218 1.167 0 50 BDAA Cn1cc(Br)c(Br)n1 39416416 DIFVKLRTMZFVBS-UHFFFAOYSA-N 239.898 1.945 0 50 BDAA OC1(CCN2CCC[C@H](c3ncc[nH]3)C2)CCC1 334023563 FMBYLCBQOKVTJE-LBPRGKRZSA-N 249.358 1.894 0 50 BDAA Cn1ccc2c(-c3nccc(N)n3)ccnc21 72154100 QPJKEPXMQPQUGZ-UHFFFAOYSA-N 225.255 1.613 0 50 BDAA CCc1nc(N2C[C@@H](C)[C@@](C)(O)C2)ncc1C 91689940 CIBGRFSGKKZOGT-MFKMUULPSA-N 235.331 1.555 0 50 BDAA CC[C@]1(c2ccccc2)C(=O)NC(=O)N(C)C1=O 95671365 ALARQZQTBTVLJV-ZDUSSCGKSA-N 246.266 1.043 0 50 BDAA world CCCc1cnc(C)nc1N1C[C@@H](C)[C@@](C)(O)C1 91713282 FIFXHZPGXKSRAR-YGRLFVJLSA-N 249.358 1.945 0 50 BDAA C[C@@H](C(=O)O)N1CCO[C@@H](c2ccccc2)C1 299752425 UCNBTPSLAGYJSG-CMPLNLGQSA-N 235.283 1.533 0 50 BDAA CC(C)(C(=O)NCc1cc[nH]n1)n1cccc1 534591451 IMOQUMNFZUFGHW-UHFFFAOYSA-N 232.287 1.263 0 50 BDAA Cc1cnc(C)c(N[C@H]2CC(=O)N(C(C)C)C2)n1 273864015 MXGBCTTYDWLWAP-NSHDSACASA-N 248.330 1.515 0 50 BDAA CCNS(=O)(=O)c1cc(Cl)ccc1F 283826995 KZFNPDXRUGGJLN-UHFFFAOYSA-N 237.683 1.777 0 50 BDAA CN(CC1(C)COC1)C(=O)CCC(F)(F)F 584892052 ATDUXWRHOLKSGX-UHFFFAOYSA-N 239.237 1.824 0 50 BDAA N[C@@H]1CCSC2(CC(C(=O)O)C2)C1 685944140 QICGKGKUOFFCDG-KDIYEYIXSA-N 201.291 1.074 0 50 BDAA C=CC(=O)N1Cc2ccc(OC)cc2C1 692887494 NWSVAWUBFVRORR-UHFFFAOYSA-N 203.241 1.723 0 50 BDAA C=CC(=O)N(C)[C@H]1CCCc2c1cnn2C 952875938 IALMVYQXRXUQDF-JTQLQIEISA-N 219.288 1.442 0 50 BDAA CN(CCN(C)C1CCCC1)C(=O)c1cc[nH]c1 952986140 XCEHNYIBISCVFU-UHFFFAOYSA-N 249.358 1.961 0 50 BDAA O=C(O)Cc1c(Cl)ncnc1Cl 44373964 KHWWRGPXYMGOJW-UHFFFAOYSA-N 207.016 1.411 0 50 BDAA in-vitro Cn1nnc2cc(Br)ccc21 72206784 PPUYITCIMJVKFE-UHFFFAOYSA-N 212.050 1.731 0 50 BDAA in-vitro CCCNC(=O)COc1ccccc1F 49535060 HYKRFCOETVAJHB-UHFFFAOYSA-N 211.236 1.731 0 50 BDAA C=CC(=O)NCc1cc2ccc(F)cc2nc1O 1776003402 NEUZYYHJGAKVDK-UHFFFAOYSA-N 246.241 1.882 0 50 BDAA O=C(c1nnc2n1CCCCCC2)N1CCCC1 630952102 XFWYZONKCHVWET-UHFFFAOYSA-N 248.330 1.631 0 50 BDAA COc1cc(NC(=O)C2CC2)ccc1C(=O)O 166630993 WPQOBCXZHIUKJZ-UHFFFAOYSA-N 235.239 1.742 0 50 BDAA NC(=O)c1nc(-c2ccc3c(c2)CCC3)no1 904078926 WEBSXMOYIIBRLW-UHFFFAOYSA-N 229.239 1.324 0 50 BDAA CCN(C)C(=O)c1n[nH]c2c1C[C@@H](C)O[C@H]2C 1857529318 OSKIVKHIEVKKED-SFYZADRCSA-N 237.303 1.524 0 50 BDAA CCO[C@H]1C[C@@H](NC(=O)[C@H]2CC2(C)C)C1 457875759 JWIABLYUEFDSMY-KXUCPTDWSA-N 211.305 1.716 0 50 BDAA N[C@H]1COc2ccc(Br)cc21 8699624 XZTALTPLRPQESS-ZETCQYMHSA-N 214.062 1.841 0 50 BDAA in-vitro Cc1ccc(S(=O)(=O)[N@@]2CC2(C)C)cc1 1857524962 OQYXPCXXWCNTAB-LBPRGKRZSA-N 225.313 1.778 0 50 BDAA Cc1cc(C)c(C(=O)N2C[C@@H](C)N[C@H](C)C2)[nH]1 153860062 GRQUXFSLQHOKQY-GHMZBOCLSA-N 235.331 1.454 0 50 BDAA O=C(O)c1ccc(-n2cncn2)cc1Cl 12336470 JFHJCXYONKJMDP-UHFFFAOYSA-N 223.619 1.619 0 50 BDAA CSc1ccccc1-n1nnnc1S 5911777 XGZBBXLSTOAMTO-UHFFFAOYSA-N 224.314 1.673 0 50 BDAA O=C(O)CC1(NC(=O)c2ccccc2)CC1 398289296 OOWDVSZNZRDNOW-UHFFFAOYSA-N 219.240 1.424 0 50 BDAA COC(=O)CC[C@]1(C)CN(C)[C@@H](C)CC1=O 16511778 KIOGZDPPKUPOPV-JOYOIKCWSA-N 227.304 1.239 0 50 BDAA COc1ccc(CN2CCOCC2)c(OC)c1 19633435 FSVQGPCEKHXSEN-UHFFFAOYSA-N 237.299 1.536 0 50 BDAA CN1CCC2(CC1)C[C@H]1C[C@H]3C=C[C@@]1(CN2)O3 169699906 IOXUZCGQDWCBPF-BZPMIXESSA-N 234.343 1.158 0 50 BDAA COC(=O)c1cccc(CNC(C)=O)c1 159088873 LQGBCGZTMDREDU-UHFFFAOYSA-N 207.229 1.109 0 50 BDAA Cc1ccc(-c2ccc(NN)nn2)cc1 2555519 MORPXDYMWBGQNW-UHFFFAOYSA-N 200.245 1.738 0 50 BDAA in-vitro O[C@H]1CC[C@H](CNc2ncc(F)cn2)C1 236581493 VGZJQTXCORGNEK-CBAPKCEASA-N 211.240 1.189 0 50 BDAA CNC(=O)[C@H](Nc1nc(C)ns1)C(C)C 301760400 FSVIXVXZWYODLP-SSDOTTSWSA-N 228.321 1.029 0 50 BDAA CO[C@H](C)COC(=O)c1n[nH]cc1C1CCC1 2325797720 OCGGJFMFQJDYRF-MRVPVSSYSA-N 238.287 1.869 0 50 BDAA C1=CC[C@@H]2C[C@@H](Nc3cnn[nH]3)C[C@@H]2C1 2325802576 OKALBUWKUGBHGQ-ILWJIGKKSA-N 204.277 1.961 0 50 BDAA O=C(CC12CC3CC(CC(C3)C1)C2)NCO 244203 VIYBSPXUQKQUNT-UHFFFAOYSA-N 223.316 1.659 0 50 BDAA Cn1nnnc1NCc1ccccc1Cl 6697992 OEKBGORZAJYURH-UHFFFAOYSA-N 223.667 1.476 0 50 BDAA CNC(=O)N[C@@H]1CCCc2ccccc21 4005857 BJFLSRMQMPBMDG-LLVKDONJSA-N 204.273 1.993 0 50 BDAA CC(C)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 4842157 BYYOVFUCIHOVHD-UHFFFAOYSA-N 219.244 1.451 0 50 BDAA CCn1c(=O)n(C[C@@H]2CS2)c2ccccc21 4989917 RYQZMDRSLGBJJY-SECBINFHSA-N 234.324 1.938 0 50 BDAA Cc1nc(NCC[C@@H](C)F)cc2nncn12 413300241 PPUUXXHYNXBJHI-SSDOTTSWSA-N 223.255 1.593 0 50 BDAA CC(C)c1nccc(N2C[C@@H](F)C[C@H]2CO)n1 344110778 KQBYVCKSNQLXBZ-UWVGGRQHSA-N 239.294 1.509 0 50 BDAA c1cncc(-c2nnc3n2CCCS3)c1 10312611 XGJWYZIILHOLAP-UHFFFAOYSA-N 218.285 1.836 0 50 BDAA O=C(O)c1cc(Br)cc(F)c1O 20593709 UKIJWZUOZRTSDX-UHFFFAOYSA-N 235.008 1.992 0 50 BDAA O=C(NCCc1ccncc1)Nc1nncs1 23581256 QXJWMEGVUNMDBD-UHFFFAOYSA-N 249.299 1.297 0 50 BDAA c1ccc2c(c1)CC[C@@H](N1CCNCC1)C2 20999719 KEFHPVYDYSDBRR-CQSZACIVSA-N 216.328 1.449 0 50 BDAA CCC[C@@](C)(NC(=O)c1ocnc1C)C(=O)O 147242603 CMHLVMTYBJYJFV-LLVKDONJSA-N 240.259 1.356 0 50 BDAA CC[C@H](O)C[C@@H]1CC[C@H]([C@@H](C)C(=O)O)O1 31158474 HTCUURQJNZBKIA-XFWSIPNHSA-N 216.277 1.416 0 50 BDAA biogenic,in-vitro CC(=O)C(C)(C)NCC(=O)c1ccccc1 39408666 SRTXGWAPHZGKCO-UHFFFAOYSA-N 219.284 1.827 0 50 BDAA COc1ccc(Br)c(CCO)c1 38953449 NCVWURWGRQEAAU-UHFFFAOYSA-N 231.089 1.993 0 50 BDAA in-vitro CC(=O)N1C[C@@H]2CN(C)[C@@H](c3ccccc3)[C@H]2C1 377819015 OQTCSUMWAJXRAH-KKUMJFAQSA-N 244.338 1.768 0 50 BDAA CN(C)c1ccc(NC(=O)CCN)cc1Cl 37768857 BAQHWPMYUUWZDF-UHFFFAOYSA-N 241.722 1.693 0 50 BDAA O=C(c1cncnc1C1CC1)N1CCCCCO1 333667409 NDBJFYYGDNLJMP-UHFFFAOYSA-N 247.298 1.912 0 50 BDAA OCCC1(NCc2ccccc2)CSC1 96024417 GXGAQQXYKGQQOW-UHFFFAOYSA-N 223.341 1.644 0 50 BDAA CCc1ccccc1[C@@]1(O)CCCNC1 238315143 SWYMUJVPZWUYIT-CYBMUJFWSA-N 205.301 1.820 0 50 BDAA C[C@@H]1CN(c2ccc(Cl)cn2)C[C@]1(C)O 91350646 NNUXURBPAMVSRO-KCJUWKMLSA-N 226.707 1.942 0 50 BDAA O=C(NNc1ccncc1)c1ccccc1 180470639 WCNHAPDWKDEQLR-UHFFFAOYSA-N 213.240 1.839 0 50 BDAA O=c1cc(N2CCCC2)cnn1C[C@@H]1CCCO1 95385973 RHQBATAGSZWPBV-LBPRGKRZSA-N 249.314 1.023 0 50 BDAA CCOC(=O)[C@@H]1C[C@H]2CC(F)(F)CC[C@H]2CN1 242495127 FVSPFMPFQRIVIH-GUBZILKMSA-N 247.285 1.963 0 50 BDAA O=Cc1ccn(Cc2ccc(C(=O)O)cc2)n1 218517599 OJSNQPSXSYWQTJ-UHFFFAOYSA-N 230.223 1.442 0 50 BDAA Cc1nc(CCN(C)Cc2cccnc2N)no1 823714991 CTERMKLLYAEAAE-UHFFFAOYSA-N 247.302 1.030 0 50 BDAA NCc1ccc(-c2ncc(C(=O)O)cn2)cc1 725264652 AAAWMNBZZGNXEO-UHFFFAOYSA-N 229.239 1.301 0 50 BDAA C=CC(=O)Nc1ccc2c(c1)S(=O)(=O)CC2 863971364 QRUITEMYINYWRF-UHFFFAOYSA-N 237.280 1.141 0 50 BDAA C=CC(=O)NC[C@H]1CCN(c2ccccc2F)C1 863971174 HRSURWATWPZCTC-LLVKDONJSA-N 248.301 1.954 0 50 BDAA NCC(=O)N1CCc2cc(C(F)(F)F)ccc21 1875319071 PNJGDXOZURUTLW-UHFFFAOYSA-N 244.216 1.553 0 50 BDAA C=CC(=O)N1CCCC[C@H](CCOC)C1 888098701 SUQMXCRCKIAQCJ-LLVKDONJSA-N 211.305 1.838 0 50 BDAA CN(C)C(=O)c1ccc(N2C[C@H]3CC[C@H]2C3)nn1 891956613 RSROHLXVIKFUBD-UWVGGRQHSA-N 246.314 1.167 0 50 BDAA COCCCc1cc(O)nc(CSC)n1 1776003763 GVHYAEFOICZAHF-UHFFFAOYSA-N 228.317 1.624 0 50 BDAA C=CC(=O)NC[C@@H](O)[C@@H](C)c1ccccc1 1776003139 BLKYAWYCKFGHAO-CMPLNLGQSA-N 219.284 1.453 0 50 BDAA CCNc1nnccc1Br 95628537 YQZXKQGWDHJYFH-UHFFFAOYSA-N 202.055 1.671 0 50 BDAA in-vitro CCc1cc(N[C@H]2CCC[C@@H]2O)nc(C)n1 272907106 QVOWRGNGPNGFAE-QWRGUYRKSA-N 221.304 1.673 0 50 BDAA O=C(O)CCNc1nnc(C(F)(F)F)s1 168075113 RUQKBROCSLCJGP-UHFFFAOYSA-N 241.194 1.444 0 50 BDAA CN(C(=O)CC1OCCCO1)C1CCCCC1 170603892 YBHXZLHDMFZNHU-UHFFFAOYSA-N 241.331 1.931 0 50 BDAA CC(C)(C)CC(=O)OC[C@]1(C)CNC(=O)C1 170609361 KKSGFDSJHGUESQ-LBPRGKRZSA-N 227.304 1.492 0 50 BDAA O=C(Cc1ccoc1)N[C@@H]1C[C@@H]2OCCC[C@@H]21 188307974 FILNJKPGBFEAQP-UTUOFQBUSA-N 235.283 1.506 0 50 BDAA Cn1nccc1CNCC(F)(F)C(F)F 191766567 XSOBRESCNZMEJB-UHFFFAOYSA-N 225.189 1.410 0 50 BDAA CCN1CCCC[C@H]1CNc1ccnc(CO)c1 585092853 QNCFKMNHLYQWOM-AWEZNQCLSA-N 249.358 1.860 0 50 BDAA COC(=O)c1cc(-c2noc(C)n2)cn1C 585120334 IFWGETKZSDBQNE-UHFFFAOYSA-N 221.216 1.170 0 50 BDAA CC1CC(C(=O)N2CCC[C@H]2CC(=O)O)C1 575141631 HPLJPUQLTKLBRP-RTBKNWGFSA-N 225.288 1.498 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2CC[C@H]1C(=O)C2 102145470 TZFSRKZPRIJHFU-IUCAKERBSA-N 225.288 1.975 0 50 BDAA in-vitro CNS(=O)(=O)c1ccc(Cl)cc1 1661527 PJHYEBDREIJPKX-UHFFFAOYSA-N 205.666 1.248 0 50 BDAA in-vitro Cc1ccc(-n2ncc(C(=O)O)c2N)cc1 2571502 APMQYFHSZSHAOC-UHFFFAOYSA-N 217.228 1.461 0 50 BDAA in-vitro Cc1nc[nH]c1C(=O)NCc1ccc(C)n1C 1262569331 VZYTZVAPNYFREB-UHFFFAOYSA-N 232.287 1.295 0 50 BDAA CCC(=O)N[C@@H]1CCc2nc(N)sc2C1 12647701 VVPFOYOFGUBZRY-ZCFIWIBFSA-N 225.317 1.109 0 50 BDAA in-vitro CO[C@@H]1CC[C@@H](NC(=O)N[C@H](C)C(C)C)C1 248747316 JUGPHOWTWKIHMQ-GMTAPVOTSA-N 228.336 1.898 0 50 BDAA CC(C)(C)OC(=O)N1CC2(C[C@H](O)CS2)C1 258329465 AODXOUPGRJCVQY-QMMMGPOBSA-N 245.344 1.474 0 50 BDAA in-vitro COC(=O)c1ccc2c(c1)O[C@@H](C)C(=O)N2 22995848 OLLPWCOGKLTZEW-LURJTMIESA-N 221.212 1.193 0 50 BDAA in-vitro CC1=N[C@@H](C)C(=O)Nc2cc3c(cc21)OCO3 1615058746 VXTRCUZOLGLNTK-ZETCQYMHSA-N 232.239 1.565 0 50 BDAA C[C@@H](c1cccnc1)N(C)C(=O)/C=C/CN(C)C 265642081 MBODULNXGCZSDZ-WMADIVHISA-N 247.342 1.719 0 50 BDAA COc1cc(N2CCOCC2)c(OC)cc1N 5115713 UPKAFSNUROXYDY-UHFFFAOYSA-N 238.287 1.123 0 50 BDAA CNCCc1nc2cc(Cl)ccc2[nH]1 19088948 CVKOOZXYGXPISN-UHFFFAOYSA-N 209.680 1.978 0 50 BDAA CN(C)CCSc1ncccc1C(=O)O 19254926 AFJRCNAJEGUNNX-UHFFFAOYSA-N 226.301 1.434 0 50 BDAA COc1ncc(N)c(C)c1Br 167038676 RAOLNPQMPNCOOP-UHFFFAOYSA-N 217.066 1.743 0 50 BDAA O=C(N[C@@H]1CC[C@@H](F)C1)c1ccncc1 334171203 BHNCHHMPNGVLRB-NXEZZACHSA-N 208.236 1.702 0 50 BDAA O=c1oc2ccccc2c2c1[C@@H](O)CO2 170257 BGEWTPOASROOHX-ZETCQYMHSA-N 204.181 1.219 0 50 BDAA in-vitro COC(=O)Cn1c(C)c(C=O)c2ccccc21 105504 GLTOPUVGYLBJTJ-UHFFFAOYSA-N 231.251 1.935 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CC[C@@H]2CN[C@@H]2C1 12506735 VGJOEEIXDPWTAZ-RKDXNWHRSA-N 212.293 1.215 0 50 BDAA in-vitro O=C(N[C@@H]1C=CCC1)c1cc(O)nc(C2CC2)n1 855431395 ALGZCFDUKMKGQI-SECBINFHSA-N 245.282 1.508 0 50 BDAA CC1(C)C[C@H]1CN[C@@H]1CCCS(=O)(=O)C1 223812708 FJHMEZCFJVAXAZ-VHSXEESVSA-N 231.361 1.199 0 50 BDAA COCc1ccc(C(=O)N2CCNC[C@@H]2C)cc1 125933157 AXBPSYIMPGMHIR-NSHDSACASA-N 248.326 1.267 0 50 BDAA O=C(O)CCC(=O)N1C[C@H]2CCC[C@@H](C2)C1 300817326 ZMWXCSPOCBSTKV-UWVGGRQHSA-N 225.288 1.500 0 50 BDAA Fc1ccc(CN[C@H]2CCCOCC2)nc1 309568396 LTOQCLIHIQXQPV-NSHDSACASA-N 224.279 1.879 0 50 BDAA COC(=O)[C@@H]1[C@H]2C[C@@]1(c1ccc(F)cc1)CO2 2325872435 XQWDONNGKMMEJP-MDZLAQPJSA-N 236.242 1.655 0 50 BDAA Nc1ccc(Oc2ccc(N)c(N)c2)cc1N 142514 RQBIGPMJQUKYAH-UHFFFAOYSA-N 230.271 1.808 0 50 BDAA Cc1nnc(SCCC(=O)O)s1 2538809 BZEBUBGIZUJFKS-UHFFFAOYSA-N 204.276 1.413 0 50 BDAA in-vitro CCOC(=O)c1c(N)sc(C(=O)OC)c1C 281463 NWBZZEHPWCFYSW-UHFFFAOYSA-N 243.284 1.602 0 50 BDAA CSc1nnc(-c2ccccc2)c(=O)n1C 4387929 WYTAHFNZFZAURU-UHFFFAOYSA-N 233.296 1.564 0 50 BDAA O=Cc1cncc(I)c1 6643292 IGCFPWASPXMWNO-UHFFFAOYSA-N 233.008 1.499 0 50 BDAA COCCNC(=O)[C@H](C)Oc1ccc(C)cc1 6845626 RYQJLUMLSXLQQL-NSHDSACASA-N 237.299 1.525 0 50 BDAA Cc1nnc(NC(=O)c2ccco2)s1 8995933 ZAVXDLFAONKFFV-UHFFFAOYSA-N 209.230 1.692 0 50 BDAA O[C@H]1C[C@@H]2CC[C@@H]1N2Cc1ccccc1 114015141 VRJOXKWODDCDBE-AVGNSLFASA-N 203.285 1.784 0 50 BDAA CCCN(C[C@@H]1CCCO1)C(=O)c1ncc[nH]1 67678293 PPXIGHCOLMTTSI-JTQLQIEISA-N 237.303 1.441 0 50 BDAA CCn1cc(NC(=O)N2CCCC3(CC3)C2)nn1 1857527054 QJFFWDMMFMQYEO-UHFFFAOYSA-N 249.318 1.706 0 50 BDAA CC(=O)Nc1cc(C)c(S(=O)(=O)O)cc1C 5378887 IINJBLDENMPPAX-UHFFFAOYSA-N 243.284 1.509 0 50 BDAA CC(=O)Oc1cccc(/C=C2/N[C@@H](C)OC2=O)c1 25631614 BMUBLASDXSTABL-LQGZHCLWSA-N 247.250 1.445 0 50 BDAA CCOC(=O)c1nc(-c2ccncc2)nn1C 170619133 DGIVXQGDDLOVEY-UHFFFAOYSA-N 232.243 1.054 0 50 BDAA O=C(O)[C@@H]1CS[C@H](c2ccsc2)N1 205065 HFXYHJCOHIVMIH-NKWVEPMBSA-N 215.299 1.536 0 50 BDAA in-vitro O=C(O)CCNC(=O)/C=C/c1ccccc1F 32919850 KSYXOZDWGJDYTB-AATRIKPKSA-N 237.230 1.430 0 50 BDAA N[C@H](CO)c1cccc(Br)c1 38124675 NWQRKZFQSCBVEY-MRVPVSSYSA-N 216.078 1.441 0 50 BDAA in-vitro CCC[C@](C)(NC(=O)c1ocnc1C)C(=O)O 147242410 CMHLVMTYBJYJFV-NSHDSACASA-N 240.259 1.356 0 50 BDAA C[C@H]1C[C@@H](Nc2cnc(C(=O)O)cn2)CCO1 235669362 ZQLDQJYCVZLMNB-YUMQZZPRSA-N 237.259 1.154 0 50 BDAA Cc1cc2c(=O)n(CCN(C)C)cnc2s1 32511684 AYPRBXGCYQUULW-UHFFFAOYSA-N 237.328 1.328 0 50 BDAA Cc1n[nH]c2oc3ccccc3c(=O)c12 71773281 CNBDBQZQQAYNAF-UHFFFAOYSA-N 200.197 1.978 0 50 BDAA CC(C)(C)OC(=O)NC[C@]1(C)CCCN1 82370851 JJWXOBCPVLKGMO-NSHDSACASA-N 214.309 1.653 0 50 BDAA Cc1ccccc1[C@H]1CN(C(=O)CN)[C@H](C)CO1 237532618 KYJYGOHTVPELHN-DGCLKSJQSA-N 248.326 1.242 0 50 BDAA COc1cc(C(F)F)c(C(N)=O)cn1 238339301 FVYIYNAKRBCDLW-UHFFFAOYSA-N 202.160 1.127 0 50 BDAA Cc1cc(CN2CCCC[C@@H]2c2nnc[nH]2)on1 294468326 VHYLVAUHLAXLIK-LLVKDONJSA-N 247.302 1.828 0 50 BDAA C[C@H]1[C@H](Cc2ccccc2)CCN1C(=O)CCN 269055624 GRBKPGYJAASFSK-JSGCOSHPSA-N 246.354 1.815 0 50 BDAA CCC(C)(C)[C@@H](O)C(=O)NCc1nccs1 585121578 SPXKLZMCXWQIQO-VIFPVBQESA-N 242.344 1.556 0 50 BDAA CCC(CC)n1ccc(C(=O)N2CC(O)C2)n1 269493791 MAVYFCWTTDMRME-UHFFFAOYSA-N 237.303 1.061 0 50 BDAA C=CC(=O)NC1(Cn2cccn2)CC(F)(F)C1 1875376332 SRSUMPAGLNXXRK-UHFFFAOYSA-N 241.241 1.353 0 50 BDAA CN(Cc1nnnn1C)C(=O)C1=CCCCCC1 408221170 DLSGSDUPLOJLJT-UHFFFAOYSA-N 249.318 1.059 0 50 BDAA C[C@]1(CO)CCC[C@@H]1NC[C@H](O)C(F)(F)F 170612363 IRTSYWORZNLDOB-XHNCKOQMSA-N 241.253 1.050 0 50 BDAA CC(=O)CCC(=O)OC[C@H]1Cc2ccccc2O1 170617322 BHGVDKWMXRGCEI-GFCCVEGCSA-N 248.278 1.903 0 50 BDAA Cc1cc(C(=O)NC[C@H]2Cc3ccccc32)[nH]n1 170646044 IYVDLSOBMGHKCV-LLVKDONJSA-N 241.294 1.788 0 50 BDAA CCCCN(CCCC)C(=O)[C@@H](C)O 2042825 ZXORIQDKFRZFHV-SNVBAGLBSA-N 201.310 1.796 0 50 BDAA in-vitro CCOC(=O)[C@@H]1CNC[C@]1(C)C(F)(F)F 233706617 LXMUXFOWYQCLLQ-XPUUQOCRSA-N 225.210 1.338 0 50 BDAA Cc1cc(C)cc(NC(=O)CC(=O)O)c1 9304543 KJYGFBJUJJOUQR-UHFFFAOYSA-N 207.229 1.717 0 50 BDAA in-vitro N[C@H]1CCC[C@H](C(=O)N2CCc3ccncc32)C1 335004424 BYTQTIVDQWOKFE-RYUDHWBXSA-N 245.326 1.488 0 50 BDAA CN[C@@H](C)CNc1ncc(Cl)cn1 261529128 PHHSRKCLGOEROD-LURJTMIESA-N 200.673 1.150 0 50 BDAA C[C@@H]1CCC[C@H](N[C@H]2CCCCNC2=O)C1 5722060 QXPOPAWVLRBGAF-WOPDTQHZSA-N 224.348 1.823 0 50 BDAA CN[C@H](C)Cc1cc(OC)ccc1OC 11596837 RSDBPMOXIPCTPN-SECBINFHSA-N 209.289 1.854 0 50 BDAA biogenic,in-vitro COc1ccccc1/C=C/CN1CCN(C)CC1 19633880 ZZSHNKKOEDKKJH-FNORWQNLSA-N 246.354 1.956 0 50 BDAA COC(=O)c1nc(Cl)ccc1OC 165180805 JQSHDEVBGHBTIY-UHFFFAOYSA-N 201.609 1.530 0 50 BDAA CNC(=O)C(=O)Nc1ccc(C(C)C)cc1 2860267 JTRLWNJIVYJJOK-UHFFFAOYSA-N 220.272 1.495 0 50 BDAA Cc1c([C@@H](C)N)cnn1-c1ccccn1 4343454 OGRPHIGFGXFUOU-MRVPVSSYSA-N 202.261 1.595 0 50 BDAA in-vitro CC1(C(=N)O)CN(CC2CC(F)(F)C2)C1 335394788 JUTQMDUGMCQQHI-UHFFFAOYSA-N 218.247 1.889 0 50 BDAA CS[C@H](CO)[C@H](C)Nc1ccc(C)nn1 228322091 NKVKQGLUVQKTBB-DTWKUNHWSA-N 227.333 1.309 0 50 BDAA CN(CC(=O)O)c1nc(C(F)(F)F)ns1 228762678 VGWYUQKWLICCKO-UHFFFAOYSA-N 241.194 1.078 0 50 BDAA Cc1ccc(O)c(C(=O)N2CCO[C@H](C)[C@@H]2C)c1 151021124 DUZLOWZMCURCLG-WDEREUQCSA-N 249.310 1.950 0 50 BDAA CCCc1nnc(N2C[C@@H]3CCN[C@@H]3C2)s1 534636263 DJFPGMBVXZEOIF-DTWKUNHWSA-N 238.360 1.289 0 50 BDAA COc1ccc(C(=O)NC[C@@H]2CCCO2)cc1 335098 FGHCTPHRJBXBLK-LBPRGKRZSA-N 235.283 1.604 0 50 BDAA COc1ccc(CN2C(=O)CC[C@@H]2C(=O)O)cc1 395914 FWFUCUAZXZTVKU-LLVKDONJSA-N 249.266 1.271 0 50 BDAA O=C1Cc2ccc(Br)cc2N1 2577874 JARRYVQFBQVOBE-UHFFFAOYSA-N 212.046 1.944 0 50 BDAA biogenic,in-vitro Cn1nccc1C(=O)Nc1cccc(F)c1 2737406 SWQWQQORAGTANG-UHFFFAOYSA-N 219.219 1.812 0 50 BDAA CC(C)=C[C@@H]1C=C(C)[C@H](C)[C@@H]2C(=O)NNC(=O)[C@@H]21 4151616 AGFYVJCJRQPJIS-WHOHXGKFSA-N 248.326 1.558 0 50 BDAA CCc1nn2c(-c3ccncc3)nnc2s1 6668089 ZVNPHHDPAYGLBZ-UHFFFAOYSA-N 231.284 1.810 0 50 BDAA CC[C@]1(C)C[C@H]1C(=O)N1CCCC[C@H]1C(N)=O 246677417 XOFKQFPRLYXJJY-OUJBWJOFSA-N 238.331 1.289 0 50 BDAA CC1(C)N(O)C(c2ccc[nH]2)N(O)C1(C)C 23634841 XPMSEACZGFHVJR-UHFFFAOYSA-N 225.292 1.967 0 50 BDAA N[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 20457458 MKVTWSAOPPSXFS-NSHDSACASA-N 238.718 1.903 0 50 BDAA CN1C(=O)C2(CCNCC2)c2ccccc21 67425254 VZIOGCSCMHCRQH-UHFFFAOYSA-N 216.284 1.284 0 50 BDAA in-vitro Cc1nc2n(n1)CCC[C@H]2NC(=O)[C@H]1CC1(C)C 119697525 OMFXVXITZOVJAL-NXEZZACHSA-N 248.330 1.584 0 50 BDAA C=CC(=O)N1CCC[C@@H](c2ccncc2)C1 140015576 WUNRVUUAVQWCCP-GFCCVEGCSA-N 216.284 1.974 0 50 BDAA CC(C)(C)OC(=O)N1CCC[C@H]1CO 57018 BFFLLBPMZCIGRM-QMMMGPOBSA-N 201.266 1.378 0 50 BDAA biogenic,in-vitro COC[C@H](C)NCCNc1ccncc1C 65409248 JCQZMBCLNHAARG-NSHDSACASA-N 223.320 1.426 0 50 BDAA NC(=O)c1cccc(Br)c1 393845 ODJFDWIECLJWSR-UHFFFAOYSA-N 200.035 1.548 0 50 BDAA biogenic,in-vitro CCc1ncc(CN2CCC[C@@H](N(C)C)C2)cn1 216229948 AGRZVKFYENYRBV-CYBMUJFWSA-N 248.374 1.565 0 50 BDAA CCOC(=O)c1c(O)nc(C)c(C)c1O 35904759 FXYKRZNQIKTPSN-UHFFFAOYSA-N 211.217 1.286 0 50 BDAA in-vitro c1nc(N2CCC3(CCO3)CC2)c2cc[nH]c2n1 367128016 ZWNBXJHUUCCIST-UHFFFAOYSA-N 244.298 1.717 0 50 BDAA c1cn(Cc2csc([C@H]3CCCO3)n2)nn1 128053715 GOGVOVBYDVYAGG-SECBINFHSA-N 236.300 1.634 0 50 BDAA C[C@H](C(=O)N(C)C)N1CCC(CF)CC1 336273983 BDVSYFAEPIRMNC-SECBINFHSA-N 216.300 1.145 0 50 BDAA CN(Cc1cscn1)c1ccnc(CO)c1 42867585 LKKIYCMQNLWDPK-UHFFFAOYSA-N 235.312 1.667 0 50 BDAA COCCn1cnc2ccc(F)cc2c1=O 44632598 OHDMLWMWRHSWBD-UHFFFAOYSA-N 222.219 1.182 0 50 BDAA C[C@H]1CSCCN1C(=O)c1cc(F)c[nH]1 293209678 RBUVNXXAZLQMFN-ZETCQYMHSA-N 228.292 1.731 0 50 BDAA C[C@@H]1C[C@H](NC(=O)c2cc(F)c[nH]2)CS1 335502544 LGQGJPRHTQRGCL-SVRRBLITSA-N 228.292 1.778 0 50 BDAA CC(C)(C)OC(=O)N1CCCO[C@@H](C(=O)O)C1 42684290 YGITYLFOIAYYJU-MRVPVSSYSA-N 245.275 1.097 0 50 BDAA in-vitro COC(=O)[C@@]12C[C@H]3C[C@@H](C1)[C@@H](O)[C@H](C3)C2 383463735 HWVZUHZRMUARMJ-FBEMNVRPSA-N 210.273 1.347 0 50 BDAA O=C(N1CCc2c[nH]nc2C1)[C@@]12CCCC[C@@H]1C2 866897830 JRPKHSDLMRMQBC-BXUZGUMPSA-N 245.326 1.875 0 50 BDAA C[C@@H](NCc1ccc(CN(C)C)cc1)C(=O)O 1875272480 VLOSEKFZFCLDDY-SNVBAGLBSA-N 236.315 1.311 0 50 BDAA Cc1cc(O)c(COC(=O)c2ccco2)nn1 771528996 VJHZIWROQIJPIG-UHFFFAOYSA-N 234.211 1.441 0 50 BDAA C=CC(=O)N(C)CCc1ccccc1O 1875375141 SAHLFXDKKMMYPN-UHFFFAOYSA-N 205.257 1.579 0 50 BDAA Oc1ccn2ncc(Br)c2n1 43828367 ZBAOMHWFUFZVNN-UHFFFAOYSA-N 214.022 1.197 0 50 BDAA in-vitro C=CC(=O)NCCOc1ccc(C)cc1C 1335283139 AMYWXPWXIQYXOQ-UHFFFAOYSA-N 219.284 1.984 0 50 BDAA COC(=O)[C@H]1CCC[C@@H]1C1CCNCC1 1772715556 DRWDZIFMXMTCPR-MNOVXSKESA-N 211.305 1.575 0 50 BDAA N[C@H]1CN(C(=O)NCc2ccoc2)CC12CCC2 1775962058 PYGFJTXSUACRAA-NSHDSACASA-N 249.314 1.302 0 50 BDAA Cc1ncc(Cl)c(N[C@H]2CCN(C)C2=O)n1 1166646374 JZSZWTALUNDGIL-QMMMGPOBSA-N 240.694 1.081 0 50 BDAA CC(C)(C)OC(=O)N1CCC[C@@H](CN)CC1 82350124 RBXNJDUXLOZOIR-SNVBAGLBSA-N 228.336 1.982 0 50 BDAA in-vitro Cc1cc(C)c2c(c1)NC(=O)[C@H]2CC(=O)O 95496181 HKNNXDHSHRLGCO-QMMMGPOBSA-N 219.240 1.814 0 50 BDAA in-vitro O=C(Nc1cnccc1CO)[C@@H]1CCCCO1 272162984 UJKWUYYGFTUVOD-NSHDSACASA-N 236.271 1.082 0 50 BDAA CC[C@@](C)(CCO)NC(=O)c1ccncc1 170069497 AMFYJWCIUUQJMV-LBPRGKRZSA-N 222.288 1.363 0 50 BDAA C[C@@H]1CC[C@@H](C(=O)OCCn2ccnc2)C1 776426014 HAOFLSIWTWDXTC-GHMZBOCLSA-N 222.288 1.863 0 50 BDAA CC1=C(C(=O)NCc2cscn2)OCCO1 1506403022 LUIQBRHKKIFMHG-UHFFFAOYSA-N 240.284 1.038 0 50 BDAA O=Cc1ccc(I)o1 65135 QPGPCPKDVSPJAY-UHFFFAOYSA-N 221.981 1.697 0 50 BDAA in-vitro COC(=O)C(C(F)(F)F)C(F)(F)F 2040737 JGGBVFLRNNDHCM-UHFFFAOYSA-N 210.073 1.900 0 50 BDAA biogenic,in-vitro Nc1nnc2c(n1)[nH]c1ccc(Cl)cc12 6658312 CMVHXTZYWWTDEG-UHFFFAOYSA-N 219.635 1.742 0 50 BDAA in-vitro C[C@@H](C(=O)O)n1c(=O)oc2ccccc21 6677772 UUBVLNODMJCOTD-LURJTMIESA-N 207.185 1.240 0 50 BDAA in-vitro Cc1ncc(-c2nnc3n2CCSCC3)cn1 1772818999 NDBQWHJYAQWDQM-UHFFFAOYSA-N 247.327 1.333 0 50 BDAA N[C@@H]1CC[C@@](C(=O)O)(c2ccccc2)C1 5092271 SYYBCABUNCJCPM-PWSUYJOCSA-N 205.257 1.520 0 50 BDAA O=C(O)c1ccc(Cn2cccn2)s1 12357617 SHJNJZMFMCCRON-UHFFFAOYSA-N 208.242 1.691 0 50 BDAA CSc1nnc(-c2ccccc2N)c(O)n1 15015423 DZMXAKSUCUWJAU-UHFFFAOYSA-N 234.284 1.548 0 50 BDAA Cc1cc(C)nc(NC(=O)c2c(C)noc2C)n1 3613321 UWYLLIBIRKBVOX-UHFFFAOYSA-N 246.270 1.951 0 50 BDAA Cc1ccc([C@H]2N[C@@H](C(=O)O)CS2)cc1 174285 HTRWLFRKMUVNPG-ZJUUUORDSA-N 223.297 1.783 0 50 BDAA in-vitro CCOC(=O)C(C(=O)OCC)C(C)C 1587764 BYQFBFWERHXONI-UHFFFAOYSA-N 202.250 1.385 0 50 BDAA in-vitro COc1cc(CCCO)cc(OC)c1O 2566016 PHOPGVYKZWPIGA-UHFFFAOYSA-N 212.245 1.334 0 50 BDAA biogenic,in-vitro NCCc1c(O)n[nH]c1-c1ccc(F)cc1 4235063 OVJAEYUXNNVSED-UHFFFAOYSA-N 221.235 1.423 0 50 BDAA in-vitro O=C(CCN1CCOCC1)c1ccccc1 19339767 FUFXUDYTHVEYBS-UHFFFAOYSA-N 219.284 1.592 0 50 BDAA in-vitro CN(Cc1ccccc1)[C@H]1CCCNC1 34791711 AOFYPWKDRUVVTF-ZDUSSCGKSA-N 204.317 1.870 0 50 BDAA in-vitro O=C(O)[C@@H]1CCCCN1C(=O)[C@@H]1C[C@@H]1C1CC1 128594184 KLWLTLSVYMVIRW-MXWKQRLJSA-N 237.299 1.498 0 50 BDAA Cc1cnc(CN2CC[C@]3(CCNC3)C2)o1 257711057 SUVMYZFDKUPNPV-LBPRGKRZSA-N 221.304 1.168 0 50 BDAA F[C@@H]1CCN(Cc2noc3c2COCC3)C1 930602655 BWCJUOJIXQUKTK-MRVPVSSYSA-N 226.251 1.291 0 50 BDAA NC[C@]1(O)CCc2cc(Br)ccc21 116447896 RZJKEXLZOYPNSM-SNVBAGLBSA-N 242.116 1.542 0 50 BDAA COc1ccc(N[C@H]2SC(=O)NC2=O)cc1 1202269 HWTYNNHEBQBFOE-VIFPVBQESA-N 238.268 1.416 0 50 BDAA O=C(O)c1cnc(Br)s1 4198768 BESGTWHUMYHYEQ-UHFFFAOYSA-N 208.036 1.604 0 50 BDAA CCC(=O)Nc1cccc(-c2nnn[nH]2)c1 6730733 KBNGLMVAVPDMJZ-UHFFFAOYSA-N 217.232 1.215 0 50 BDAA COC[C@H]1CN(c2nnc(C)o2)CC(C)(C)O1 343582393 MYLZSDPFNZBKPK-SECBINFHSA-N 241.291 1.008 0 50 BDAA Cc1nc2c(N(C)CCCN(C)C)ncnc2o1 63855678 YEGLVUHTQDNRKU-UHFFFAOYSA-N 249.318 1.314 0 50 BDAA CCCc1nccn1-c1csc(C(N)=O)c1 65494725 KCMLUQOGWZRWOP-UHFFFAOYSA-N 235.312 1.985 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CC2=O 20285984 YGENGNQEVDONGO-YUMQZZPRSA-N 211.261 1.585 0 50 BDAA CO[C@@H]1CCN(Cc2cccc(C(=O)O)c2)C1 300042558 QHRBUOUWKRHQBN-GFCCVEGCSA-N 235.283 1.606 0 50 BDAA COc1cc(CC(C)=O)cc(OC)c1O 2558084 JFWTZKQUFCDLNG-UHFFFAOYSA-N 210.229 1.541 0 50 BDAA biogenic C[C@@H]1CCC[C@@H](C(=O)N[C@H](C)C(=O)O)C1 124141726 PBRKCWDUJVZYLP-IWSPIJDZSA-N 213.277 1.402 0 50 BDAA CC(=O)N1CCC[C@@H](NC(=O)OC(C)(C)C)C1 30823000 KFOQNVCQLLARFM-SNVBAGLBSA-N 242.319 1.522 0 50 BDAA COC(=O)C[C@@H]1Oc2ccc(F)cc2NC1=O 75883487 ITDOKYPPXGTTSO-VIFPVBQESA-N 239.202 1.088 0 50 BDAA CCNc1ncc(Br)cc1N 36226291 UPIAZKOLOZQXLO-UHFFFAOYSA-N 216.082 1.858 0 50 BDAA CC[C@@H](O)Cn1cnc2cc(OC)ccc2c1=O 157052940 YNNOQIVGUVFJGQ-SECBINFHSA-N 248.282 1.176 0 50 BDAA CC1(C)C[C@@H]1C(=O)N[C@@H]1CCOC1(C)C 334897864 JSWGABCOWDPETB-RKDXNWHRSA-N 211.305 1.716 0 50 BDAA C[C@@]1(C(=O)N=c2cc(C3CC3)[nH][nH]2)C[C@@H]1F 335173954 LJLDFZFHMFUQPI-GZMMTYOYSA-N 223.251 1.396 0 50 BDAA OC[C@@H](O)CNc1ccc(Cl)cc1 37878752 QUQSFVWHAIZLDA-VIFPVBQESA-N 201.653 1.105 0 50 BDAA O=S1(=O)CC[C@@H](CN2CCCC23CCC3)C1 335727638 YGPRKIRNNFZUFV-NSHDSACASA-N 243.372 1.440 0 50 BDAA Nc1cc(OC(F)F)ccc1C(=O)O 218733566 XHVZOFVONIJHJT-UHFFFAOYSA-N 203.144 1.568 0 50 BDAA CCn1c(C)cc(C(=O)N2CCC[C@@H](N)C2)c1C 158188470 CXIDDXZKRRMKTG-GFCCVEGCSA-N 249.358 1.688 0 50 BDAA O=C(NC1CC(C(F)(F)F)C1)N1CCC1 336558045 VXBKABIHUZAEAI-UHFFFAOYSA-N 222.210 1.743 0 50 BDAA O=C([C@H]1CCC[C@@H](O)C1)N1CCC=C(F)C1 336503945 RBZRERARVXVGMX-GXSJLCMTSA-N 227.279 1.623 0 50 BDAA COC(C)(C)C(=O)Nc1cnn(C(C)C)c1 224028033 FKYPNBQBBXQWDH-UHFFFAOYSA-N 225.292 1.828 0 50 BDAA c1ccc([C@@H]2C[C@H]2NC2CCNCC2)cc1 44675892 BASFYRLYJAZPPL-UONOGXRCSA-N 216.328 1.884 0 50 BDAA in-vitro CCN[C@@H](C)C(=O)c1cc(C)c2c(c1)OCO2 96024547 YCLKQJDSTUZDKJ-VIFPVBQESA-N 235.283 1.904 0 50 BDAA in-vitro O=C(O)C1(c2ncc(Br)cn2)CC1 95803038 MYNJIMCHASPXKV-UHFFFAOYSA-N 243.060 1.355 0 50 BDAA in-vitro C[C@@H](C(=O)Nc1cnn(C)c1)C(C)(F)F 294323106 ZLJKJHSYPDSQMO-LURJTMIESA-N 217.219 1.650 0 50 BDAA CC[C@H](CO)NC(=O)N[C@H]1CC12CCCCC2 181015629 FTCGXPHABMNEEH-MNOVXSKESA-N 240.347 1.779 0 50 BDAA CC(C)Cc1nc(O)cc(-c2cn(C)cn2)n1 1776003693 DTXMFXGBMFOGSK-UHFFFAOYSA-N 232.287 1.781 0 50 BDAA COC[C@H]1[C@@H](Nc2ccnc(C)n2)[C@H]2CCO[C@H]21 1565512952 RCMKZHIKAUIJBE-RSLMWUCJSA-N 249.314 1.247 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@@]2(CCNC2=O)C1 76914610 RJXAFHSMTSRJKE-LBPRGKRZSA-N 240.303 1.134 0 50 BDAA in-vitro Cc1nnc(CN2CCC[C@H]3CCC[C@H]32)n1C 248120761 JZORZJKLJOHLGW-VXGBXAGGSA-N 234.347 1.888 0 50 BDAA CC(C)(C)OC(=O)N1CC2(C1)SCC[C@H]2N 306145644 LRCZEZCRJXQDOP-MRVPVSSYSA-N 244.360 1.440 0 50 BDAA C/C=C(\C)C(=O)NCc1ccc(C(=O)O)cc1 221928288 LROVJPZNWYAHAU-YCRREMRBSA-N 233.267 1.967 0 50 BDAA CC(C)N(C)Cc1nc(-c2ncc[nH]2)no1 273921165 NKTJKTNGPDMLTJ-UHFFFAOYSA-N 221.264 1.300 0 50 BDAA Cc1cc(C(=O)N(C[C@@H](C)O)C2CC2)ns1 585091181 XVCRFJPZZANMJQ-SSDOTTSWSA-N 240.328 1.437 0 50 BDAA CCNc1nc(Br)cnc1N 40448291 FYOJEGNMDFDYBZ-UHFFFAOYSA-N 217.070 1.253 0 50 BDAA in-vitro Cc1occc1-c1noc([C@H]2OCC[C@H]2CN)n1 715542859 LQSSEDPVZAPHIN-WPRPVWTQSA-N 249.270 1.674 0 50 BDAA Cc1c[nH]ccc1=NCCN=c1cc[nH]cc1F 1529172026 GDBCJXXGMWWBET-UHFFFAOYSA-N 246.289 1.292 0 50 BDAA O=C(O)c1ccc(N2C(=O)CCC2=O)cc1 216942 ZFHIOWPHEFPSPA-UHFFFAOYSA-N 219.196 1.038 0 50 BDAA biogenic,in-vitro O=C(Nc1nc(C2CC2)no1)C1CCOCC1 734874177 AFNCXZJWBIPACD-UHFFFAOYSA-N 237.259 1.312 0 50 BDAA N[C@H](CN1CCOCC1)c1ccccc1 19369243 CLAGARRWBBUZDR-GFCCVEGCSA-N 206.289 1.019 0 50 BDAA in-vitro CCO[C@@H]1C[C@H](N(C)C(=O)C2(N)CC2)C1(C)C 236881537 ABGGKUGGXJRVSF-VHSXEESVSA-N 240.347 1.140 0 50 BDAA C[C@H](NC(=O)CO[C@@H]1CCCC[C@H]1C)C(=O)O 237391673 ZEFLAYZRCCYHTE-KXUCPTDWSA-N 243.303 1.171 0 50 BDAA CC(C)[C@H](C)N(C(=O)[C@@H]1C[C@H]1C(=O)O)C1CC1 242273495 YDDICTCWMBQXHC-JMJZKYOTSA-N 239.315 1.743 0 50 BDAA NC(=O)c1cccc(NC(=O)C2CC2)c1 14557794 CFKXIYGRVLYCCW-UHFFFAOYSA-N 204.229 1.134 0 50 BDAA O=C(NC1CCC1)[C@@H]1CCC(=O)N(C2CC2)C1 14977573 DASNQINMXQGJQO-SECBINFHSA-N 236.315 1.056 0 50 BDAA Cn1nnc(NCc2cccc3ccccc23)n1 15356912 XLKKQPNLJLKIDW-UHFFFAOYSA-N 239.282 1.975 0 50 BDAA O=C(O)[C@@H](c1cccnc1)N1CCCC1 19093651 IPYYHCZMMIUNGM-SNVBAGLBSA-N 206.245 1.303 0 50 BDAA C[C@H](CN1CCOCC1)OC(=O)c1ccco1 19885187 PHTBVYOFMQOPPZ-SNVBAGLBSA-N 239.271 1.157 0 50 BDAA COc1cc(N2CCOCC2)ccc1C=O 619161 VIQGJSGNDLYGNS-UHFFFAOYSA-N 221.256 1.344 0 50 BDAA in-vitro O=C(O)CN1C[C@H](c2ccccc2)CC1=O 2193592 IBYVEHXQCORQKW-SNVBAGLBSA-N 219.240 1.087 0 50 BDAA in-vitro Brc1ccccc1N1CCNCC1 2518325 JVTRURBMYILQDA-UHFFFAOYSA-N 241.132 1.859 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CC[C@@H]2CNC[C@@H]2C1 4203952 LRTPRHCNWAEZBN-NXEZZACHSA-N 226.320 1.463 0 50 BDAA in-vitro CC(C)(C)OC(=O)N[C@]1(C)CC[C@H](N)C1 215737474 IENWELREOWCTHU-GZMMTYOYSA-N 214.309 1.781 0 50 BDAA C[C@@H]1C[C@@H](CO)CN(c2ccc(F)cn2)C1 335569093 PSEBQGYUDBMLSQ-NXEZZACHSA-N 224.279 1.675 0 50 BDAA O=C(N[C@H]1CCC[C@@H]1O)C1(CF)CCC1 722642228 DIAANWDXCFVKMV-IUCAKERBSA-N 215.268 1.156 0 50 BDAA c1ccc2[nH]c(CN3C[C@@H]4CCN[C@@H]4C3)nc2c1 426582795 IVOIGBDJAZBIJJ-GXFFZTMASA-N 242.326 1.357 0 50 BDAA CC[C@](C)(O)C(=O)N(C)Cc1cccc(F)c1 929301713 HEIDBHIQFQWINH-ZDUSSCGKSA-N 239.290 1.945 0 50 BDAA Cc1occc1C(=O)NCc1ccncc1 475319 JKKWJOFKKCOEQU-UHFFFAOYSA-N 216.240 1.913 0 50 BDAA O=C(Nc1ccc(Cl)cc1)C(=O)NC1CC1 2025332 BXWODIIGJXNOTD-UHFFFAOYSA-N 238.674 1.557 0 50 BDAA CN1C(=O)NC(=O)[C@@]1(C)Cc1ccccc1 2518780 RAEVRFLADVDMQQ-GFCCVEGCSA-N 218.256 1.169 0 50 BDAA Nc1ncn(Cc2ccc(F)cc2Cl)n1 2558434 AQRVJMONBCVKBA-UHFFFAOYSA-N 226.642 1.701 0 50 BDAA CCCCC(=O)N[C@@H](O)C(Cl)(Cl)Cl 2674951 YNQBYSHJOIATQH-LURJTMIESA-N 248.537 1.981 0 50 BDAA COCCNC(=O)COc1ccc(Cl)cc1 2707089 KQAFLWAFMJRFQG-UHFFFAOYSA-N 243.690 1.481 0 50 BDAA CCOC(=O)c1cn(C)c(C(=O)OCC)c1O 6750300 SCHTWXDWNHJFNB-UHFFFAOYSA-N 241.243 1.084 0 50 BDAA CCn1nccc1CN(C)c1nccc(C)n1 225649181 YUKARRUKDWHYSZ-UHFFFAOYSA-N 231.303 1.638 0 50 BDAA COC[C@@H]1C[C@@H](OC)CN1Cc1ncc(C)o1 344372670 SADKZCJTGQPXQB-WDEREUQCSA-N 240.303 1.219 0 50 BDAA CC(C)[C@@H](C(=O)O)n1cnc2ccccc2c1=O 9420355 LZSQSGNCXDYHMC-NSHDSACASA-N 246.266 1.678 0 50 BDAA CC[C@H](Oc1ccc(F)cc1)C(=O)NC 20107982 BJXFFLIHCFUCEO-JTQLQIEISA-N 211.236 1.729 0 50 BDAA CS(=O)(=O)Cc1cc(F)ccc1F 4290598 KWYZGFBIHDYYDQ-UHFFFAOYSA-N 206.213 1.509 0 50 BDAA CCn1cc(-c2ccc(C(N)=O)cc2)c(C)n1 67908830 MKGMWPFMFFKDNE-UHFFFAOYSA-N 229.283 1.977 0 50 BDAA O=C1OCCN1[C@@H](O)c1ccccc1Cl 4700916 KAIQVCLQHGNVFC-VIFPVBQESA-N 227.647 1.783 0 50 BDAA O=c1c(CO)coc2ccc(Cl)cc12 21952269 KPDOKBVZTGPKEH-UHFFFAOYSA-N 210.616 1.939 0 50 BDAA CCC1=N[C@H](NC(=N)N)Nc2cc(C)ccc21 23114634 ZHIAZMPRMACNGC-LBPRGKRZSA-N 231.303 1.386 0 50 BDAA C[C@@](NC(=O)[C@@H]1[C@H]2CCC[C@H]21)(C(=O)O)C1CC1 251537055 KQIIUROGHFEGSD-WTBMIXGQSA-N 237.299 1.402 0 50 BDAA CN1C(=O)CC[C@@H](Cc2ccccc2)C1=O 28008111 LINUWMKQMSPMOJ-NSHDSACASA-N 217.268 1.624 0 50 BDAA CN1C(=O)[C@@H](Cc2ccccc2)NC1(C)C 21304364 UACYWOJLWBDSHG-LLVKDONJSA-N 218.300 1.395 0 50 BDAA Cc1n[nH]c(=O)n1-c1ccc(F)c(Cl)c1 65508470 JTCLOQHSTZSRAW-UHFFFAOYSA-N 227.626 1.662 0 50 BDAA O=C(O)CCCC1(C(=O)O)CCCC1 187002 DTDTXONWPPWOIN-UHFFFAOYSA-N 200.234 1.886 0 50 BDAA biogenic COc1cccc(C[C@@H](CC(=O)O)C(=O)O)c1 249051 FMZYGPLENOEZAC-VIFPVBQESA-N 238.239 1.413 0 50 BDAA C[C@H](O)C1CN(C(=O)OC(C)(C)C)C1 72193727 FOEGASXWOTWMKN-ZETCQYMHSA-N 201.266 1.234 0 50 BDAA Nc1cc(F)c(N2CCOCC2)c(F)c1 38039788 YSZMSIBWWSWHEB-UHFFFAOYSA-N 214.215 1.384 0 50 BDAA COc1ccc([C@@H]2[C@@H](C(=O)O)CC(=O)N2C)cc1 33413879 QNSWMCHYUYYFKA-CMPLNLGQSA-N 249.266 1.299 0 50 BDAA O=C(O)COc1ccc(O)cc1Cl 71250382 LWBMOCFWIWGZNW-UHFFFAOYSA-N 202.593 1.509 0 50 BDAA O=C(NCC1CC(F)(F)C1)c1ccon1 293841100 DMXIJLAQIPXXLZ-UHFFFAOYSA-N 216.187 1.450 0 50 BDAA O=C(O)c1cc(O)n2nc3cccc(F)c3c2n1 252549058 QQXWTNSMBNOTCT-UHFFFAOYSA-N 247.185 1.425 0 50 BDAA CN1CC(=O)Nc2c(sc3ncccc23)C1=O 534581728 RHEHCVYXWLALSF-UHFFFAOYSA-N 247.279 1.320 0 50 BDAA COCCOc1ccc(-c2cnc(N)cn2)cc1 534629957 CAFIEFSYIHOWDT-UHFFFAOYSA-N 245.282 1.751 0 50 BDAA Cc1ccc2oc(NCCn3cncn3)nc2c1 265155626 UQQGOSJFTYKDGA-UHFFFAOYSA-N 243.270 1.840 0 50 BDAA CSCC[C@H](C)NCC1(CO)CCOCC1 584884796 VBHJPXDTRQPVFM-NSHDSACASA-N 247.404 1.507 0 50 BDAA C[C@@H]1C[C@@H](N)CCN1Cc1ccccc1 49708370 ZXRSAZKEWVLRNS-YPMHNXCESA-N 204.317 1.998 0 50 BDAA in-vitro c1cnc(N2CCC[C@@H](n3ccnn3)CC2)nc1 895104563 IWDQNJJXRKJPGR-LLVKDONJSA-N 244.302 1.300 0 50 BDAA CCOC(=O)[C@@H]1C[C@H]1NC(=O)OC(C)(C)C 75824243 WQCFOWMOJLYSPS-HTQZYQBOSA-N 229.276 1.463 0 50 BDAA in-vitro Cc1csc([C@H](C)N2CCC(=O)NC2=O)n1 86787701 JAEVRLZEUJDDSO-ZETCQYMHSA-N 239.300 1.454 0 50 BDAA C=CC(=O)N1CCCC[C@@H]([C@H]2CCOC2)C1 899226231 NTXSEQYITOGWLJ-NEPJUHHUSA-N 223.316 1.838 0 50 BDAA C[S@](=O)c1c[nH]c2ncnc(Cl)c12 95630156 MYFWLFQVXDPMHU-CYBMUJFWSA-N 215.665 1.349 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1C[C@H](N)C2 100055052 NZJKEPNCNBWESN-ILWJIGKKSA-N 226.320 1.876 0 50 BDAA in-vitro FC1(F)CCC(N[C@@H]2CCOC2)CC1 306303374 CTQQOPDSLCNJIJ-SECBINFHSA-N 205.248 1.943 0 50 BDAA CCC1(CNC(=O)[C@@H]2CCCOC2)CC1 170022531 FWHFRGIXOYIUIR-SNVBAGLBSA-N 211.305 1.719 0 50 BDAA C[C@@H](N)[C@H]1CCCN(c2ncnc3[nH]ccc23)C1 643010647 SOFYPVQQRKAPOX-ZJUUUORDSA-N 245.330 1.522 0 50 BDAA COc1ccc(C(=O)Cc2ccncn2)cc1 154036 ZRSLFIYDCIZOJX-UHFFFAOYSA-N 228.251 1.911 0 50 BDAA in-vitro COc1cc(NC(C)=O)cc(OC)c1OC 127611 ZXYDMLRVJRILEO-UHFFFAOYSA-N 225.244 1.671 0 50 BDAA in-vitro C[C@@H]1C[C@@H]1C(=O)N[C@@H]1CCN2CCCC[C@@H]12 229385040 XBIRKIVJDHTDAJ-KXNHARMFSA-N 222.332 1.385 0 50 BDAA in-vitro O=C(O)CCc1nc2cc(F)ccc2[nH]1 4453808 BKAQRRKGTFCGHG-UHFFFAOYSA-N 208.192 1.719 0 50 BDAA in-vitro Cc1nc(N)nc2c1C(=O)C[C@@H](c1ccco1)C2 4741319 AKADFNRUSQLTHY-QMMMGPOBSA-N 243.266 1.873 0 50 BDAA O=C1CC[C@@H](C(=O)Nc2ccccc2F)N1 6658236 DRUIRMDCDQEFBD-VIFPVBQESA-N 222.219 1.043 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CCC(=O)[C@H](F)C1 32915008 JZNWQLLPLOQGOI-SSDOTTSWSA-N 217.240 1.534 0 50 BDAA in-vitro C[C@@H]1C[C@H]1C(=O)N[C@@H](C(=O)O)c1cccs1 227616587 WMMCVDNOTYALLG-ZXFLCMHBSA-N 239.296 1.646 0 50 BDAA CC1(C)OCC[C@H]1NCc1cncc(F)c1 328370931 IMTVNAFPHAINRV-LLVKDONJSA-N 224.279 1.878 0 50 BDAA COC(=O)c1cc2ccc(OC)cc2[nH]1 56809 OPUUCOLVBDQWEY-UHFFFAOYSA-N 205.213 1.963 0 50 BDAA in-vitro C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CN 141845 SFTSSVCRTXAUQR-VIFPVBQESA-N 231.299 1.174 0 50 BDAA biogenic Cc1cc(C(=O)N2CCOCC2)cs1 310656 LVKSHTQPYSZPIV-UHFFFAOYSA-N 211.286 1.529 0 50 BDAA O=C1Nc2ccccc2C(=O)N2CCCC[C@@H]12 1351728 APCKVEZDYLVVIN-NSHDSACASA-N 230.267 1.633 0 50 BDAA biogenic OCCNCCc1c[nH]c2ccccc12 2486922 KNOGCVUPZSAKIT-UHFFFAOYSA-N 204.273 1.292 0 50 BDAA CCOC(=O)CNC(=O)c1ccc(Cl)s1 2872728 ZIPOMNPESRDMCQ-UHFFFAOYSA-N 247.703 1.694 0 50 BDAA O=C(CCCCO)NCCc1ccccc1 3136361 BNNAOUCECGZWMC-UHFFFAOYSA-N 221.300 1.508 0 50 BDAA O=c1[nH]c2ccc(C(F)(F)F)cc2[nH]c1=O 3652381 BQNVOJRAHONGMT-UHFFFAOYSA-N 230.145 1.235 0 50 BDAA O=S(=O)(Cc1ccccc1)n1cccn1 6698226 XMYASPDIVKMNPC-UHFFFAOYSA-N 222.269 1.261 0 50 BDAA Cc1cc(=O)oc2cc(OCC(N)=S)ccc12 7952255 OLPZANRQEQWPPP-UHFFFAOYSA-N 249.291 1.766 0 50 BDAA Clc1nccc(NC[C@@H]2CCCO2)n1 8562662 ZHORVDFEESSQLC-ZETCQYMHSA-N 213.668 1.721 0 50 BDAA COC(=O)[C@@H](N)c1ccc(C(F)(F)F)cc1 20247085 ISMPUIZSHQXQDU-QMMMGPOBSA-N 233.189 1.878 0 50 BDAA Cc1cc(=O)oc2c(C=O)c(O)ccc12 29131676 RTHHSXOVIJWFQP-UHFFFAOYSA-N 204.181 1.620 0 50 BDAA in-vitro Nc1c[nH]c2cnc(Br)c-2c1 100081562 QFHKXLMMUUZKPE-UHFFFAOYSA-N 212.050 1.859 0 50 BDAA COCc1noc(-c2nc3ccc(F)cc3[nH]2)n1 20235740 BPSSQVBTNMBWAG-UHFFFAOYSA-N 248.217 1.898 0 50 BDAA C[C@H]1C[C@@H](C)C[C@H](C(=O)NS(C)(=O)=O)C1 248585587 QWXVTMZIBDNDIT-BRPSZJMVSA-N 233.333 1.135 0 50 BDAA O=C(OCc1ccccc1)C1CCNCC1 34544204 BLBHAAHASZMYPI-UHFFFAOYSA-N 219.284 1.729 0 50 BDAA NC(=O)N1CC[C@H](Oc2ccc(Cl)cc2)C1 71773760 GGOZOQCJBBWANP-JTQLQIEISA-N 240.690 1.872 0 50 BDAA COc1cccc(OS(C)(=O)=O)c1 34752443 SMDKUUFVIRKUBB-UHFFFAOYSA-N 202.231 1.034 0 50 BDAA CC(C)(C)[C@@H](O)C[C@@H](CO)Nc1cnccn1 286579384 WFDUEYAZQHNCNC-UWVGGRQHSA-N 239.319 1.047 0 50 BDAA OC[C@H]1C=C[C@@H](NCc2ccccc2F)C1 129795097 XVYNTSXBYPWLRL-CMPLNLGQSA-N 221.275 1.852 0 50 BDAA OCCC[C@@H]1CCN(c2ncnc3[nH]ccc23)C1 450955825 QJGQLKHALOZKQX-SNVBAGLBSA-N 246.314 1.557 0 50 BDAA O=C(O)Cc1cncc([C@@H]2CCCCN2)c1 86003148 MCXRVULLNLEINL-NSHDSACASA-N 220.272 1.523 0 50 BDAA CCc1ccc(C(=O)N[C@H](C(=O)O)C(C)C)[nH]1 426389578 GMNUIDHDFKEUNK-JTQLQIEISA-N 238.287 1.416 0 50 BDAA CCc1cnc(N)nc1N(C)Cc1c[nH]nc1C 95384712 YUIHWQBWCYGUGB-UHFFFAOYSA-N 246.318 1.289 0 50 BDAA CC1(C)CN(S(C)(=O)=O)[C@@H]1c1cccnc1 292735264 STRRXSWSJXOBAJ-SNVBAGLBSA-N 240.328 1.424 0 50 BDAA N[C@@H]1CCO[C@H]1c1ccnn1-c1ccccc1 238851133 FHFZBXDOKCTNNY-DGCLKSJQSA-N 229.283 1.661 0 50 BDAA O=C(O)CN1CCC[C@H]1C[C@H](O)c1ccccc1 266515862 BAXZYWRULCPINE-STQMWFEESA-N 249.310 1.659 0 50 BDAA COc1cccc2c1c(C(=O)O)nn2C 95707230 WOPVBTDFLHYBGJ-UHFFFAOYSA-N 206.201 1.280 0 50 BDAA O=C1NCC[C@H]1N1CCc2c(F)cccc21 184048282 IXHUIBFUNDBTNN-LLVKDONJSA-N 220.247 1.077 0 50 BDAA O[C@H]1[C@]23CCC[C@]2(C3)[C@@H](O)[C@@]23CCC[C@]12C3 253615547 OOCVEKZQVWCOPA-WHCZJHEKSA-N 220.312 1.843 0 50 BDAA CCN(CC)Cc1ncn2c1CNCCC2 390619833 FHNWHWGYIXGUCB-UHFFFAOYSA-N 222.336 1.218 0 50 BDAA COCCn1nc(C)c(-c2cc[nH]c(=N)c2)c1C 1875283376 PTSXNLFLYFGVEP-UHFFFAOYSA-N 246.314 1.621 0 50 BDAA CN(Cc1nc[nH]n1)c1ncc2ccsc2n1 1875334943 LQIPKAFMWVQUBT-UHFFFAOYSA-N 246.299 1.446 0 50 BDAA C[C@H](C[C@@H](O)c1ccco1)Nc1cc(N)ncn1 1339610621 SKFCSHMELKDWPZ-RKDXNWHRSA-N 248.286 1.576 0 50 BDAA C=CC(=O)NCc1conc1C1CCC1 1775996622 ARSJSHAUTFWULQ-UHFFFAOYSA-N 206.245 1.744 0 50 BDAA C=CC(=O)Nc1c(OC(F)F)noc1C 1776000136 BRJBQAVJTWHNJZ-UHFFFAOYSA-N 218.159 1.709 0 50 BDAA CNC(=O)Cc1nc([C@H]2CCCOC2)cs1 408269316 IZTLNICTOCWGII-QMMMGPOBSA-N 240.328 1.326 0 50 BDAA CCC[C@](C)(CO)NCc1nccn1C 164161366 FVQNTWUJHDRYIX-LLVKDONJSA-N 211.309 1.061 0 50 BDAA CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H]1CN 60394245 HGRDDBPZHZEGNY-RKDXNWHRSA-N 214.309 1.639 0 50 BDAA in-vitro O=c1cccc2n1C[C@H]1C[C@H]2CN2CCCC[C@@H]12 100037933 FQEQMASDZFXSJI-XQQFMLRXSA-N 244.338 1.820 0 50 BDAA biogenic,in-vitro Cc1noc(C)c1C(=O)N1CCCCO1 170603947 GXLPXXPIIRPHKR-UHFFFAOYSA-N 210.233 1.459 0 50 BDAA COC(=O)c1cc(OC(F)(F)F)ccn1 238374228 IAXLYZBRGXRVRL-UHFFFAOYSA-N 221.134 1.767 0 50 BDAA CC(C)(C)OC(=O)N1[C@H]2CC[C@H](N)[C@H]1CC2 238790018 LJSMXQVRQBFKNF-LPEHRKFASA-N 226.320 1.876 0 50 BDAA in-vitro c1ccc(CN2C[C@@H]3CNCC[C@H]3C2)cc1 16082803 VZMAYQMDXZLZFZ-KBPBESRZSA-N 216.328 1.728 0 50 BDAA in-vitro O=C1CC(c2cccc(F)c2)CC(=O)N1 16697941 HHCHNRJQUCGHTO-UHFFFAOYSA-N 207.204 1.346 0 50 BDAA in-vitro CCOCC(=O)N1CCCC[C@@H]1c1ccn[nH]1 205681494 VMMIOSUEXZJGSC-LLVKDONJSA-N 237.303 1.500 0 50 BDAA CC1(C)C[N@]1S(=O)(=O)c1ccccc1 1857666574 HNEYNSXDWHFILB-NSHDSACASA-N 211.286 1.470 0 50 BDAA CC(C)(C)[C@@H](NC(=O)C1(O)CC1)C(F)(F)F 1615058825 WYSQLSBUOHIFNZ-ZCFIWIBFSA-N 239.237 1.605 0 50 BDAA Clc1cnc(N2CCc3[nH]ncc3C2)nc1 267097425 NZCVGCFYGGRKNQ-UHFFFAOYSA-N 235.678 1.416 0 50 BDAA CC(=O)N1CCC(C(=O)NC(C)(C)C)CC1 12379373 HJLQEZGMLOGKBZ-UHFFFAOYSA-N 226.320 1.160 0 50 BDAA Cc1ccc(NC(=O)CSc2ncn[nH]2)cc1 18033801 AVMVNQUMIYFYBI-UHFFFAOYSA-N 248.311 1.844 0 50 BDAA C[C@H](Oc1ccc(/C=C/[N+](=O)[O-])cc1)C(=O)O 4740771 UFETXHCRRLPDAC-CZEYKFRCSA-N 237.211 1.786 0 50 BDAA Nc1ccc(S(=O)(=O)C2CCCC2)cc1 12480375 RVGOJORVZBRFCG-UHFFFAOYSA-N 225.313 1.985 0 50 BDAA in-vitro CC(C)[C@H]1OCC[C@@H]1CNC(=O)c1ccncc1 267278267 BOQCHXWWWURMQS-CHWSQXEVSA-N 248.326 1.873 0 50 BDAA COC(=O)c1c(Cl)ccc(N)c1N 143192912 GYJRCSNNRVQWHT-UHFFFAOYSA-N 200.625 1.291 0 50 BDAA CC(C)(C)CCN[C@]1(CCO)CCOC1 309008224 QTELYURVZQZUOV-GFCCVEGCSA-N 215.337 1.554 0 50 BDAA COc1cc2c(cc1-c1ncnn1C)OCO2 2356168610 KPYPRTYEHZJLPN-UHFFFAOYSA-N 233.227 1.219 0 50 BDAA COc1ccc(-c2cc(O)n[nH]2)cc1OC 4150213 NDXXXTKECLNKSE-UHFFFAOYSA-N 220.228 1.800 0 50 BDAA COC(=O)[C@](C)(N)Cc1ccc(OC)cc1 57515779 IRQMWGCJUKKCQY-GFCCVEGCSA-N 223.272 1.128 0 50 BDAA O=C(NCCSCCCO)[C@@H]1[C@H]2CCC[C@H]21 247313107 FWEUYBYPMOIEKO-URLYPYJESA-N 243.372 1.264 0 50 BDAA CCOC(=O)c1[nH]nc(C)c1Br 32256418 GNTNGOQWBKVXKE-UHFFFAOYSA-N 233.065 1.657 0 50 BDAA C[C@H]1c2nncn2CCN1C(=O)[C@H]1C[C@@H]1C1CC1 328977664 CAWCVJNNSGCMJA-GDPRMGEGSA-N 246.314 1.227 0 50 BDAA c1nc(N2CCO[C@H](C3CC3)C2)c2cc[nH]c2n1 375320156 RBZKYOQYAHFESV-NSHDSACASA-N 244.298 1.573 0 50 BDAA CN(Cc1cccnc1)C(=O)[C@@]1(C)C[C@H]1F 335070656 SNTHTOZPAZVMDD-PWSUYJOCSA-N 222.263 1.788 0 50 BDAA CN(C(=O)OC(C)(C)C)[C@@H]1CC[C@H](O)C1 222487576 SREITKHLXHZJEE-BDAKNGLRSA-N 215.293 1.767 0 50 BDAA CCN1CCN([C@H]2C[C@H]3CC[C@H]2C3)CC1 136522885 IEJJKWFKGNZYCS-AVGNSLFASA-N 208.349 1.813 0 50 BDAA COCC(=O)N[C@H]1CCCc2ccccc21 44442399 PZXZKBQRHNDHQW-LBPRGKRZSA-N 219.284 1.827 0 50 BDAA COc1cccc2c(CC(N)=O)c[nH]c12 82592921 YGFZYMVLMRCBMZ-UHFFFAOYSA-N 204.229 1.204 0 50 BDAA COc1ccc([C@@]2(O)OCCNC2(C)C)cc1 96027054 MUFUUNOMLOXTAC-CYBMUJFWSA-N 237.299 1.239 0 50 BDAA CN(C)c1ccc(C=O)c2nsnc12 95217995 DCEPOZLIDUBGTK-UHFFFAOYSA-N 207.258 1.570 0 50 BDAA OC[C@@H]1[C@@H]2C=C[C@@H]3[C@@H]2[C@@H]2[C@H](C=C[C@@H]12)[C@H]3CO 247765464 KKIBXPXHVBXFMN-GGEJJMFGSA-N 218.296 1.067 0 50 BDAA C[C@@H]1COCCN1C(=O)[C@@H]1[C@H]2CCCC[C@H]21 342955683 UIGOGFXXUORZIS-WYUUTHIRSA-N 223.316 1.670 0 50 BDAA O=C(NCCCCc1ccccn1)[C@H]1CCCO1 252504245 VISPGJKQECMDSK-CYBMUJFWSA-N 248.326 1.700 0 50 BDAA COCCn1ccc2c(OCC(=O)O)cccc21 263584725 ALNOEVTWLXECRD-UHFFFAOYSA-N 249.266 1.751 0 50 BDAA C[C@@H]1C[C@H]1C(=O)c1nc(C(=O)O)cs1 757126337 VXSODXWAHMVKNG-RFZPGFLSSA-N 211.242 1.680 0 50 BDAA O=C(Cc1ccccc1)CN1CCOCC1 37332216 XVSPZPZMCSKROM-UHFFFAOYSA-N 219.284 1.130 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@H](CO)OC(C)(C)C1 91692676 KKFSVQAEKAPAJT-VIFPVBQESA-N 245.319 1.393 0 50 BDAA in-vitro COC(C)(C)CNS(=O)(=O)c1ccccc1 969668 NOAHMXGQQVHJIE-UHFFFAOYSA-N 243.328 1.390 0 50 BDAA CO[C@@H](C)C(=O)NCc1ccc(C(=O)O)cc1 168886634 CFWAYVLOKOVQMX-QMMMGPOBSA-N 237.255 1.036 0 50 BDAA COCC[C@H](C)Nc1ncnc(N)c1Cl 192298446 OCSMEJZEGDNXAM-LURJTMIESA-N 230.699 1.549 0 50 BDAA CC1(C)CC(C(=O)NCCc2cc[nH]n2)C1 714555405 IAWJOEVIFKJKIT-UHFFFAOYSA-N 221.304 1.505 0 50 BDAA CCc1cc(CNC(=O)c2ncoc2C)on1 19143487 HXZSZRNQAASEBN-UHFFFAOYSA-N 235.243 1.463 0 50 BDAA CC(C)(C)OC(=O)N1CCSC[C@@H]1C(=O)O 2583426 CTDIKDIZNAGMFK-SSDOTTSWSA-N 247.316 1.424 0 50 BDAA in-vitro C[C@@H]1OC=C[C@H](O)[C@H]1OCc1ccccc1 4284519 ZPIBWTYMFFSTBY-DRZSPHRISA-N 220.268 1.865 0 50 BDAA in-vitro COC(=O)[C@H](C)n1ncc2ccccc2c1=O 621690 OOLZEDNEIKDSAR-QMMMGPOBSA-N 232.239 1.131 0 50 BDAA C[C@]1(C(=O)NCc2cccnc2)CC1(F)F 335451297 HCRHKGLZUUZASH-SNVBAGLBSA-N 226.226 1.743 0 50 BDAA NC(=O)[C@@H]1CCCN(Cc2cccc(F)c2)C1 217797 JNGFKCAUKGFJLP-LLVKDONJSA-N 236.290 1.523 0 50 BDAA Cc1ncsc1CN1C[C@@H]2CCN[C@@H]2C1 426563556 WDDZPPJQYXBXOI-VHSXEESVSA-N 223.345 1.245 0 50 BDAA NC(=O)[C@@H]1CCN(C[C@H]2C[C@H]2c2ccccc2)C1 361285448 CTKZHCHATGQJON-MCIONIFRSA-N 244.338 1.597 0 50 BDAA O=C(C[C@@H]1CCOC1)NCc1cc(C2CC2)n[nH]1 584892374 XNXWVVMSWJRPDQ-VIFPVBQESA-N 249.314 1.330 0 50 BDAA COc1cc2c(cc1-c1cc[nH]c(=N)c1)OCO2 2100539716 VJKICGFPGCBPRY-UHFFFAOYSA-N 244.250 1.898 0 50 BDAA COC(=O)c1ccc(C(=O)OC)s1 145803 CYUGNCLRGFKPAE-UHFFFAOYSA-N 200.215 1.321 0 50 BDAA CCOC(=O)[C@@H](O)c1ccc2c(c1)OCO2 1708544 JAEFJAMYIRDNLT-JTQLQIEISA-N 224.212 1.012 0 50 BDAA CC(C)=CCC[C@H](C)CCNC[C@@H](O)CO 2291919 UDCNTWBKSIGAJC-QWHCGFSZSA-N 229.364 1.702 0 50 BDAA CC1CCC(NCCCN2CCOCC2)CC1 2466157 WSFIDUALVRQTDQ-UHFFFAOYSA-N 240.391 1.877 0 50 BDAA CS(=O)(=O)NCCSCc1ccccc1 2842346 BYQSIESEOFLJJK-UHFFFAOYSA-N 245.369 1.469 0 50 BDAA OCCNCCCCOc1ccccc1 2899040 KYYBXVGBRAZOFG-UHFFFAOYSA-N 209.289 1.428 0 50 BDAA Cc1nn(C)c(C)c1-c1cc(C(=O)O)[nH]n1 4386667 VVLHPIDKUGTZRK-UHFFFAOYSA-N 220.232 1.125 0 50 BDAA O=C(O)[C@H]1CCCN(Cc2ccco2)C1 4503343 WFDYISHJAUCVRQ-VIFPVBQESA-N 209.245 1.576 0 50 BDAA COc1ccc(Cl)cc1CNCCO 6730021 WFBPGLSXQNIWQZ-UHFFFAOYSA-N 215.680 1.431 0 50 BDAA COC(=O)CS(=O)(=O)c1cccc(Cl)c1 54184989 UUIGWLTXNSCYIF-UHFFFAOYSA-N 248.687 1.287 0 50 BDAA Cc1cnc(-c2cnn3ccncc23)nc1O 118381499 HSWHRHVLLJLIDZ-UHFFFAOYSA-N 227.227 1.200 0 50 BDAA CCN(Cc1ccccc1F)C[C@@H](O)CO 65384331 SSLKHNWPDDUWOB-LLVKDONJSA-N 227.279 1.001 0 50 BDAA CN(C)C(=O)Oc1cccc(C(=O)O)c1 33836419 SOWNAPGQSBRAQW-UHFFFAOYSA-N 209.201 1.445 0 50 BDAA Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 2105 GECHUMIMRBOMGK-UHFFFAOYSA-N 249.295 1.465 0 50 BDAA biogenic,world CCOC(=O)c1cnn(-c2ccccn2)c1 34496654 DYPKAMXVXCKHIX-UHFFFAOYSA-N 217.228 1.444 0 50 BDAA CCN1CCC(O)(c2cnc(F)c(C)c2)CC1 216707402 RDWGMURHTQCKNB-UHFFFAOYSA-N 238.306 1.832 0 50 BDAA NCC1(CC(=O)NC2C[C@H]3C[C@@H]3C2)CC1 333561887 LBWQVIRWEXHKSN-RKDXNWHRSA-N 208.305 1.030 0 50 BDAA COc1ccc(N[C@H]2CCCNC2)cc1 43324401 XOSZMBIYLQOOPG-NSHDSACASA-N 206.289 1.859 0 50 BDAA CC[C@@H]1CCN1c1ncnc2[nH]ccc12 292345525 QHOCVBAPDBOAKR-MRVPVSSYSA-N 202.261 1.947 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@H](F)[C@H](N)C1 95616551 CVHJEFDRBTZVEL-JGVFFNPUSA-N 218.272 1.293 0 50 BDAA CSCCCn1cnc2cnccc2c1=O 162868206 IANVXJDIEQRQQA-UHFFFAOYSA-N 235.312 1.545 0 50 BDAA CC(C)CC1(C(=O)O)CCS(=O)(=O)CC1 255189487 QDVPLTDTIKUZNI-UHFFFAOYSA-N 234.317 1.312 0 50 BDAA C[C@H](CCn1cccn1)NCCc1ncc[nH]1 534581860 XZRVTMSTCRKZOW-LLVKDONJSA-N 233.319 1.217 0 50 BDAA CC1(C)C[C@@](C)(NC[C@H]2CCC=CO2)C(=O)O1 685945154 YNTNOEGNGLZQCM-ZWNOBZJWSA-N 239.315 1.753 0 50 BDAA Nc1cccc(Br)c1C=O 44171458 JGCRWLRUZUXAAN-UHFFFAOYSA-N 200.035 1.844 0 50 BDAA in-vitro CO[C@@H](C(=O)O)C1CCC(F)(F)CC1 885943618 YFFXKEWFZSRLCV-SSDOTTSWSA-N 208.204 1.912 0 50 BDAA C=CC(=O)N1CCOC[C@H]1c1ccc(OC)cc1 1335866544 INRWLKDRWQOFMZ-ZDUSSCGKSA-N 247.294 1.781 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@H]2CC[C@H]1CC2=O 84312167 AUKQEIHIPOHGHN-IUCAKERBSA-N 225.288 1.975 0 50 BDAA in-vitro O=C1CC[C@@H](Nc2nc3ccccc3o2)CCN1 396657546 MXTYEBBTWSXNHA-SECBINFHSA-N 245.282 1.908 0 50 BDAA C[C@H]1CSCCN(c2ncc(F)cn2)C1 277450776 PKFABGMSXIQWQE-MRVPVSSYSA-N 227.308 1.805 0 50 BDAA COc1nc(C)cc(N[C@H]2CC[C@H](O)CC2)n1 680623919 ORDXQBFUEPTMEM-MGCOHNPYSA-N 237.303 1.509 0 50 BDAA CC(C)[C@@](C)(O)CNC[C@H]1CCC=CO1 194452773 OMDXDLGXKIHUSC-NEPJUHHUSA-N 213.321 1.676 0 50 BDAA CN1CCN(C2Cc3ccccc3C2)CC1 22574449 HDPYXEGJWPVSKX-UHFFFAOYSA-N 216.328 1.401 0 50 BDAA O=S(=O)(NC1CC1)c1c(F)cccc1F 7375420 WWGZUZAURHNMBG-UHFFFAOYSA-N 233.239 1.406 0 50 BDAA C[C@H](n1ccnc1C1CCOCC1)C1(O)CC1 1875245111 KLTAMIHWYVPHDM-JTQLQIEISA-N 236.315 1.863 0 50 BDAA CN1CCc2cc(-c3nccn3C)cnc21 1875249016 DZBQFSYDMWALII-UHFFFAOYSA-N 214.272 1.474 0 50 BDAA CCC(=O)Oc1ccc(C=O)cc1OC 2558348 KDZLNGZXXIMIBE-UHFFFAOYSA-N 208.213 1.823 0 50 BDAA in-vitro Cc1cc(C)nc(N2CCCC[C@@H]2C(=O)O)n1 12954345 JMMVIQKIKSJKFE-SNVBAGLBSA-N 235.287 1.537 0 50 BDAA in-vitro C[C@H](Cc1ccsc1)N1CCC[C@@H]1C(N)=O 562520736 QYMZGOQXDWSGPM-MWLCHTKSSA-N 238.356 1.629 0 50 BDAA Cn1cc(Cn2ccnc2-c2ccccn2)cn1 369132160 KTVVTZTXMUJZMU-UHFFFAOYSA-N 239.282 1.727 0 50 BDAA C[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1C(=O)O 35570873 IPLCSDCAWNDONJ-YUMQZZPRSA-N 229.276 1.574 0 50 BDAA in-vitro O=C(O)CCC(=O)c1ccc2c(c1)NC(=O)CO2 5865371 GGVAABMOHZYRRX-UHFFFAOYSA-N 249.222 1.065 0 50 BDAA CCC(=O)Nc1ccc(O)c(C(=O)O)c1 11638234 WQIMCNDDLFCXFG-UHFFFAOYSA-N 209.201 1.439 0 50 BDAA in-vitro CN(CCc1ccccc1)CC[C@@H]1COCCO1 1775984214 KEQNYFNCPKGMDX-OAHLLOKOSA-N 249.354 1.966 0 50 BDAA Cc1ncn(C)c1C(=O)NC[C@@H]1CCCCO1 1857703793 RREXTWBMONFFRE-JTQLQIEISA-N 237.303 1.027 0 50 BDAA CC(C)S(=O)(=O)c1ccccc1C(=O)O 19441297 OCZDZBRGVFNGGU-UHFFFAOYSA-N 228.269 1.567 0 50 BDAA in-vitro C[C@H]1CN(Cc2csc(N)n2)C[C@H](C)O1 20280667 YRCBPPBLHVYLFL-YUMQZZPRSA-N 227.333 1.335 0 50 BDAA in-vitro CO[C@H]1C[C@@H](N=c2[nH]nc(Cl)s2)C1 2325802446 HTRHLOOKTBCPSH-SYDPRGILSA-N 219.697 1.203 0 50 BDAA c1cnn([C@H]2CCCN([C@H]3CCOC3)C2)c1 336553961 ONIKGHANEVHOAU-RYUDHWBXSA-N 221.304 1.309 0 50 BDAA CCSC[C@@H](C)NCC1(O)CCN(C)CC1 670450628 AOUSWDNRUDTJIG-LLVKDONJSA-N 246.420 1.174 0 50 BDAA CCNC(=O)[C@@H](C)Oc1ccc(OC)cc1 514395 RCGAOMIBVZAVAK-SECBINFHSA-N 223.272 1.599 0 50 BDAA C[C@H](C(=O)O)n1ncc2ccccc2c1=O 814473 GQXPIMXKYVRYBL-SSDOTTSWSA-N 218.212 1.042 0 50 BDAA NC(=S)Nc1cccc2ncccc12 1382857 TUAOXEMLOUKHAY-UHFFFAOYSA-N 203.270 1.890 0 50 BDAA O=C(O)C[C@](O)(c1ccccc1)C(F)(F)F 3223719 YWGWRGLPYNFJRQ-VIFPVBQESA-N 234.173 1.911 0 50 BDAA C[C@@H]1CCN2C(=O)N(c3cccnc3)C(=O)[C@@H]2C1 225452631 KBSYESQRMZRAPP-KOLCDFICSA-N 245.282 1.649 0 50 BDAA COC(=O)c1cc(-c2cccnc2OC)c[nH]1 67724183 VITRFEDEEJZPEF-UHFFFAOYSA-N 232.239 1.872 0 50 BDAA CC[C@@H](O)c1nc2c([nH]1)CC(C)(C)CNC2=O 65489670 QAWOGELZFWUHEH-MRVPVSSYSA-N 237.303 1.165 0 50 BDAA NC(=O)[C@@H]1CCCN1Cc1ccccc1 39199443 SOZQAONWQPHCPN-NSHDSACASA-N 204.273 1.136 0 50 BDAA COC(=O)C12C=CC=CC1(C(=O)OC)C=CC=C2 34581457 HBGLGHVNIIZSAE-UHFFFAOYSA-N 246.262 1.557 0 50 BDAA O=C(Nc1nc(O)ns1)c1ccccc1 6927284 KDLAEQAKUHJGTN-UHFFFAOYSA-N 221.241 1.496 0 50 BDAA c1coc(-c2nc3ncc4c(n3n2)CCC4)c1 72119130 WSAJWFJGZWCFHB-UHFFFAOYSA-N 226.239 1.873 0 50 BDAA C[C@]1(O)CCCN(C(=O)NCc2ccccc2)C1 125364120 FIYJQGWJLFVAIR-AWEZNQCLSA-N 248.326 1.743 0 50 BDAA Cc1cc(CN2C[C@@H]3CC[C@H](C2)C(=O)N3C)on1 215709121 ZCMSYXZSDQZEJU-MNOVXSKESA-N 249.314 1.036 0 50 BDAA CC(C)(C)OC(=O)NC1(C(N)=O)CCCCC1 39151272 NMVVJZXGEJPLBD-UHFFFAOYSA-N 242.319 1.699 0 50 BDAA CC(=O)N1Cc2cnn(-c3ccccc3)c2C1 336627481 CAYXEVADKUOFBR-UHFFFAOYSA-N 227.267 1.734 0 50 BDAA COC(=O)c1ccc(N[C@@H]2CCOC2)nc1 32558360 PBDXVDLKWVTMPT-SECBINFHSA-N 222.244 1.069 0 50 BDAA CC(C)Cc1nsc(N[C@@H](C)C(=O)O)n1 263407339 LDHLOPMUALAWLJ-LURJTMIESA-N 229.305 1.622 0 50 BDAA Cc1c(C(=O)NCc2nccs2)ccn1C 195116823 QRCOKJZCDAJWLN-UHFFFAOYSA-N 235.312 1.720 0 50 BDAA C[C@@]12CCN(Cc3cc[nH]n3)C[C@@H]1C2(F)F 292765573 JXJMUMMJUNJTCD-VHSXEESVSA-N 227.258 1.887 0 50 BDAA CNC[C@@H]1CCc2nc(C(F)(F)F)cn2C1 231341569 YMXLVISHWRLDKX-ZETCQYMHSA-N 233.237 1.684 0 50 BDAA Cc1nc(C)c(C(=O)Nc2nccn2C)s1 334802089 XOFYOIACCABAEN-UHFFFAOYSA-N 236.300 1.746 0 50 BDAA C=CC(=O)NCc1cc(C)nc(N2CCCC2)n1 863971329 PCEWCLMDWCEFFP-UHFFFAOYSA-N 246.314 1.187 0 50 BDAA Cc1ccc2n[nH]cc2c1[C@H]1CNCC[C@H]1N 757212099 LPVODKCTTXHODT-GXSJLCMTSA-N 230.315 1.276 0 50 BDAA C=CC(=O)N[C@@](C)(CO)Cc1ccc(F)cc1 1875367718 IBRNHQNIMPVBBT-CYBMUJFWSA-N 237.274 1.421 0 50 BDAA CC(C)N1C[C@H](OC(C)(C)C)C[C@H]1C(=O)O 44137668 VZEYXTGROKSICK-ZJUUUORDSA-N 229.320 1.737 0 50 BDAA in-vitro CC[C@]12C[C@H]1CN(C(=O)c1csc(N)n1)C2 1772810346 KRMIFWFBKVTERH-WRWORJQWSA-N 237.328 1.597 0 50 BDAA Nc1nc(Br)ccc1C(=O)O 72482096 FGOAIGICMNFDHG-UHFFFAOYSA-N 217.022 1.125 0 50 BDAA in-vitro COC(=O)C12CCC(C(=O)OC)(CC1)C2 85224624 UBGSPDWVUMFEAZ-UHFFFAOYSA-N 212.245 1.283 0 50 BDAA in-vitro CC(=O)c1cccc(N2CCNC2=O)c1 86662542 UZFFTBDDWBVGFL-UHFFFAOYSA-N 204.229 1.419 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CCNCC12CCC2 95642296 YZZOBJMUDHAXFE-UHFFFAOYSA-N 226.320 1.749 0 50 BDAA in-vitro COC1(CNCCC(C)C)CCOCC1 190788579 LKMFNMRMCDVRAW-UHFFFAOYSA-N 215.337 1.818 0 50 BDAA Cc1ccc(CNCCOCCO)cc1Cl 193731216 ROJSUQALWASYDH-UHFFFAOYSA-N 243.734 1.747 0 50 BDAA O=C(CSc1ncn[nH]1)Nc1ccccc1 18136568 VJBDIQRNSVRUDP-UHFFFAOYSA-N 234.284 1.536 0 50 BDAA CCN(CCN1CCCC1)c1nccc(C)n1 1529182255 ZQHJJDOMWLPQMW-UHFFFAOYSA-N 234.347 1.707 0 50 BDAA C=CN1CC[C@@H](C(=O)c2ccccc2)C1=O 6658285 APPVLGVRZVMIEQ-NSHDSACASA-N 215.252 1.861 0 50 BDAA in-vitro C[C@@H](CCO)NC(=O)c1c(O)cccc1F 131426885 OLIVWOGHBGNEDC-ZETCQYMHSA-N 227.235 1.032 0 50 BDAA Cc1ccc2oc(C(=O)N(C)CC(=O)O)cc2n1 262273830 JAENMCGOVLTGET-UHFFFAOYSA-N 248.238 1.293 0 50 BDAA NC(=O)[C@H]1CCN(C[C@@H]2CCc3ccccc32)C1 584908468 QEZGWMUSHYHKNK-STQMWFEESA-N 244.338 1.524 0 50 BDAA COCCC(=O)N1CCc2ccc(F)cc21 263921122 PWFVZOGHWNMLSP-UHFFFAOYSA-N 223.247 1.751 0 50 BDAA CCc1c(C)nc2cccc(C)n2c1=O 5956069 RCSYPYSJSNRLSK-UHFFFAOYSA-N 202.257 1.874 0 50 BDAA NCc1ccccc1Oc1cnccn1 2513063 HPGRJBQQKMSIAP-UHFFFAOYSA-N 201.229 1.728 0 50 BDAA in-vitro CNC(=O)COc1ccc(C(C)=O)cc1Cl 127150075 OFLSFADKKVDDMY-UHFFFAOYSA-N 241.674 1.667 0 50 BDAA C/C=C/C=C/CC[C@H](O)C[C@H](O)CCO 2332922377 XFNZCKZYQINCFG-HTNNFABBSA-N 214.305 1.393 0 50 BDAA Cc1nnc(NC[C@@H](C(C)C)N(C)C)s1 308889894 XGINOLGNUSUACK-VIFPVBQESA-N 228.365 1.845 0 50 BDAA CC(C)CCN[C@@H]1CCC(=O)NC12CCC2 309627184 QJXCBRZVIHKYSP-LLVKDONJSA-N 224.348 1.823 0 50 BDAA COCC[C@@H]1CN(Cc2ccoc2)CCO1 670461893 IMRWDWYBBPTTTC-GFCCVEGCSA-N 225.288 1.517 0 50 BDAA OC[C@H]1CCCN1Cc1ccc(F)cc1F 214828 SFMPNBAKYNPUBJ-LLVKDONJSA-N 227.254 1.922 0 50 BDAA O=S(=O)(O)c1cc(Cl)c(O)c(Cl)c1 1737176 PGDCAFRJYQICAY-UHFFFAOYSA-N 243.067 1.946 0 50 BDAA in-vitro CC1(C[C@@H]2[C@@H](CC(N)=O)C2(C)C)OCCO1 517796 RBMKLNUHIGZRHT-RKDXNWHRSA-N 227.304 1.287 0 50 BDAA biogenic C[C@@H](C(=O)O)n1ncc2ccccc2c1=O 814472 GQXPIMXKYVRYBL-ZETCQYMHSA-N 218.212 1.042 0 50 BDAA CN(C)CCCOC(=O)c1cccnc1Cl 2471191 WQUDHOXOWBNHEG-UHFFFAOYSA-N 242.706 1.844 0 50 BDAA CCCNC(=O)C(=O)NCc1ccc(C)cc1 2810584 GDQDIRZYHBWLTB-UHFFFAOYSA-N 234.299 1.137 0 50 BDAA COCCNC(=S)Nc1ccc(OC)cc1 2908999 OILLCZNPMFNPJM-UHFFFAOYSA-N 240.328 1.628 0 50 BDAA CC1CCN(C[C@@H](O)COC(C)(C)C)CC1 7636317 NONRDJQWNCDDJR-GFCCVEGCSA-N 229.364 1.894 0 50 BDAA O=C(O)[C@H]1CCC[C@@H](C(=O)Nc2cccnc2)C1 111470369 SFLPMYUEMFGYJO-ZJUUUORDSA-N 248.282 1.911 0 50 BDAA COC(OC)[C@@]1(C)NC(=O)c2ccccc2N1 8306532 JEAGXAUBNMIHLO-GFCCVEGCSA-N 236.271 1.177 0 50 BDAA CC(=O)O[C@@]12C[C@H]3C[C@@H](C1)C(=O)[C@H](C3)C2 101327091 HXHDLUJUHIBGGK-WKMPAONESA-N 208.257 1.697 0 50 BDAA C[C@H]1NCC[C@H]1NC(=O)OCc1ccccc1 110915842 PQSRFRVGNIGAPY-ZYHUDNBSSA-N 234.299 1.663 0 50 BDAA O=C(Nc1cc(F)cc(F)c1)[C@H]1C[C@H]1C(=O)O 4105013 FDIYXAWZVLZPIH-DTWKUNHWSA-N 241.193 1.624 0 50 BDAA COc1cc(Br)c(C(=O)O)cc1O 64033873 QOHWIPQTBHQOQW-UHFFFAOYSA-N 247.044 1.862 0 50 BDAA O=C1Nc2ccccc2CN2CCC[C@@H]12 28956383 UPCFVLAXIRKPNN-NSHDSACASA-N 202.257 1.603 0 50 BDAA CC[C@H](C)n1[nH]c(=NC(=O)c2ccon2)cc1C 330698165 WFOZVXANJWLPSB-QMMMGPOBSA-N 248.286 1.825 0 50 BDAA CNCC1CCN(Cc2cncc(F)c2)CC1 231427032 CLLDWNKENRHIJA-UHFFFAOYSA-N 237.322 1.652 0 50 BDAA Cc1nc(Br)ccc1C=O 72223986 CUTAVXXGKKXAHQ-UHFFFAOYSA-N 200.035 1.965 0 50 BDAA in-vitro CCn1ccnc1NC(=O)C1CC(F)(F)C1 334826305 ASBHKUIZOHVKHL-UHFFFAOYSA-N 229.230 1.887 0 50 BDAA O=C(CC(F)(F)F)N1C[C@@H]2C[C@H]1CS2 335140480 OSEJIRWKVCIAHW-WDSKDSINSA-N 225.235 1.655 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1[C@H](O)C2 40435237 PABFVGKPNHVSCG-HRDYMLBCSA-N 213.277 1.377 0 50 BDAA CN(Cc1nccs1)C(=O)c1cn(C)cn1 179009475 KQDQNKXOQYJGFF-UHFFFAOYSA-N 236.300 1.149 0 50 BDAA N=C(N)NCCCOC1CCCCCC1 95918046 FNWJVOZSSMTATH-UHFFFAOYSA-N 213.325 1.599 0 50 BDAA Cc1cc(C)n(Cc2nc([C@@H]3CCOC3)no2)n1 96148638 XRENSDFQIUHTSD-SNVBAGLBSA-N 248.286 1.435 0 50 BDAA COC(=O)[C@@H]1CN([C@@H]2C=CCCC2)C[C@@H](C)O1 246418064 JQUOXGJBBYPQAR-UTUOFQBUSA-N 239.315 1.357 0 50 BDAA COCCN1C[C@@H](Cc2ccc(C)nc2)CC1=O 244882487 XSTVUNVTGICCHJ-ZDUSSCGKSA-N 248.326 1.427 0 50 BDAA CC(C)Cc1cc(CNC(=O)[C@H]2C=CCN2)on1 534577650 PXPWOAZJYYBEHA-GFCCVEGCSA-N 249.314 1.017 0 50 BDAA CN(CC1(CO)CCC1)c1ncccn1 828685808 FODPJTPXJQZWQD-UHFFFAOYSA-N 207.277 1.075 0 50 BDAA COC[C@@H]1CCCN1C(=O)C1[C@@H]2CCC[C@@H]12 674586833 ABEOPTASVPOYHO-HBNTYKKESA-N 223.316 1.670 0 50 BDAA CCc1onc(-c2nccn2C)c1C(=O)O 675058215 YBEDCJSOEDTIEN-UHFFFAOYSA-N 221.216 1.336 0 50 BDAA O=C(c1cc[nH]n1)N1Cc2cc(F)c(F)cc2C1 1163377520 WREKNXGCPIEUEJ-UHFFFAOYSA-N 249.220 1.844 0 50 BDAA O=C1Nc2ncccc2C2(CCNCC2)O1 71787966 HNGKYJPFWVQZSF-UHFFFAOYSA-N 219.244 1.222 0 50 BDAA in-vitro COCc1nccc(NCc2cncs2)n1 893170630 ZEVNDTLPAQYCLD-UHFFFAOYSA-N 236.300 1.692 0 50 BDAA Oc1nc(-c2ccc(F)cc2)cn2nncc12 1772800670 KDKJRTWAKBSEPD-UHFFFAOYSA-N 230.202 1.636 0 50 BDAA CCOC(=O)[C@H]1C[C@@H]1NC(=O)OC(C)(C)C 75824242 WQCFOWMOJLYSPS-YUMQZZPRSA-N 229.276 1.463 0 50 BDAA in-vitro O=C1OCc2c(Cl)nc(Cl)nc21 59627523 WOUKNUDUMXLPNO-UHFFFAOYSA-N 205.000 1.454 0 50 BDAA in-vitro O=C1C[C@]2(CCN(Cc3ccccc3)C2)CN1 76914579 WPICAKZZAJHCLQ-CQSZACIVSA-N 230.311 1.399 0 50 BDAA in-vitro CCNc1nccnc1N1CCC(OC)CC1 408518696 VLJLEPDKXNMSBK-UHFFFAOYSA-N 236.319 1.524 0 50 BDAA COC[C@@H]1CNCCN1c1ncc(Cl)s1 900451592 WMICZPQBXYFMHQ-ZETCQYMHSA-N 247.751 1.221 0 50 BDAA Cn1nncc1CNc1c(F)cccc1F 229601843 VVUDCDVUEQCFDB-UHFFFAOYSA-N 224.214 1.705 0 50 BDAA COc1ccc(S(N)(=O)=O)cc1C(C)C 6746206 ITLKXKYLQIPXAP-UHFFFAOYSA-N 229.301 1.466 0 50 BDAA O=C(O)[C@H]1[C@H]2CC[C@@]1(c1ccccn1)C2 757123930 WAODLADIHHUPAI-XRNSZHNASA-N 203.241 1.834 0 50 BDAA O=C(NOCc1cccnc1)[C@@H]1C[C@@H]2C[C@@H]2CO1 1875306503 ISKQKHQTVGUHGM-TUAOUCFPSA-N 248.282 1.054 0 50 BDAA CC[C@@H](O)[C@@H](C)NC(=O)/C(F)=C(\C)C1CC1 1615547546 JLEZUEWUFLDHCD-QNSKKYRESA-N 229.295 1.916 0 50 BDAA C[C@H](CO)N[C@H]1CC[C@H]1OCc1ccccc1 1615572481 UTYALPDCWVJIBX-KWCYVHTRSA-N 235.327 1.705 0 50 BDAA CO[C@H]1COC[C@@H](OC)N1C(=O)OC(C)(C)C 1772716811 YVQMAMWNPFSRKW-DTORHVGOSA-N 247.291 1.199 0 50 BDAA CCOC(=O)CN[C@H](C)c1ccccc1 20035595 NFYBPTIJJCODFR-SNVBAGLBSA-N 207.273 1.900 0 50 BDAA in-vitro O=C(c1ccc(O)cc1)N1CC[C@H]2COCC[C@H]21 1875271565 RGZXESUERPOQPG-WCQYABFASA-N 247.294 1.643 0 50 BDAA CN(CC(=O)N1CCCC1)c1ccc(F)cc1 121474194 BYAFDYMLNCPVCB-UHFFFAOYSA-N 236.290 1.884 0 50 BDAA O=C1NCc2ccc(C=C3CNC3)cc2N1 2325798909 JCMNKZLCVTVIDP-UHFFFAOYSA-N 215.256 1.308 0 50 BDAA Cc1nc(C)c(I)c(N)n1 334559 AXCGCTDAYOLWJU-UHFFFAOYSA-N 249.055 1.280 0 50 BDAA Cc1cc(F)c(F)c(C(=O)N2CCOCC2)c1 902329 AIQQXDIEMNUZGZ-UHFFFAOYSA-N 241.237 1.746 0 50 BDAA NCCCCCCNCCCCCCN 1598087 MRNZSTMRDWRNNR-UHFFFAOYSA-N 215.385 1.614 0 50 BDAA in-vivo CC1(C)O[C@H]2CO[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1 4342773 PITVFGWVJISGEN-RBXMUDONSA-N 230.260 1.014 0 50 BDAA Cc1ccc(Cl)cc1NC(=O)C(=O)O 4845850 IXCAVDACSNFVKE-UHFFFAOYSA-N 213.620 1.672 0 50 BDAA O=C1C[C@H](c2ccccc2)NC(=S)N1 8727500 JIBRFUJNQRGYJA-MRVPVSSYSA-N 206.270 1.122 0 50 BDAA Nc1ccc(C(=O)N2CCOCC2)c(Cl)c1 8732472 PFROQKWMWAATAB-UHFFFAOYSA-N 240.690 1.395 0 50 BDAA CN(CC(=O)O)C(=O)[C@@H]1CCOc2ccccc21 111184614 QSSLZTKXRZAGNJ-SNVBAGLBSA-N 249.266 1.096 0 50 BDAA N[C@H]1CC[C@H]1C(=O)OCc1ccccc1 306145790 QHIVOJQAHUXBOZ-MNOVXSKESA-N 205.257 1.467 0 50 BDAA CCNCc1nnc(-c2ccccc2)o1 2534279 QEXMLWKABYTTAJ-UHFFFAOYSA-N 203.245 1.846 0 50 BDAA COCC(C)(C)C(=O)Nc1ncc(OC)s1 330601369 VVHXTIZAZBMKLR-UHFFFAOYSA-N 244.316 1.763 0 50 BDAA CC(C)[C@@H](CNC(=O)OC(C)(C)C)C(=O)O 36533501 IGJIQZVMCRTQQX-MRVPVSSYSA-N 231.292 1.868 0 50 BDAA CN(CC(F)F)C(=O)CC1C[C@@H]2CC[C@H](C1)N2 156897641 JBEQPFIXYJNGRU-PBINXNQUSA-N 246.301 1.631 0 50 BDAA C[C@@H]1CSCCN1C(=O)COC(F)F 334170523 BDLXWSDPMVFAPJ-ZCFIWIBFSA-N 225.260 1.190 0 50 BDAA COC(=O)[C@@H](C)n1cc(Cl)c(C)n1 70688890 MGRHPAIVHKBFDE-ZCFIWIBFSA-N 202.641 1.579 0 50 BDAA Cc1nn(C)c(C)c1N=c1ccnc(N(C)C)[nH]1 607058613 UTHDLWTVRSSOMM-UHFFFAOYSA-N 246.318 1.058 0 50 BDAA COC(=O)c1cccc2c1C[C@@H](C)NC2 238412897 RRDXDIICQQCJHA-MRVPVSSYSA-N 205.257 1.507 0 50 BDAA CCN1CC[C@H](N[C@@H]2C[C@H]3CC[C@H]2O3)[C@@H](C)C1 245316753 KNJSFKDHHQYPPF-MEBFFEOJSA-N 238.375 1.626 0 50 BDAA COc1ccc(-c2cnc3nncn3c2)cn1 426563272 KGXJKRPTEKHTDB-UHFFFAOYSA-N 227.227 1.195 0 50 BDAA CCc1oc(C(=O)N2CC[C@@H](CN)C2)cc1C 178545261 CPJLIQXPEBXOFO-JTQLQIEISA-N 236.315 1.571 0 50 BDAA CSc1ncc(C(=O)O)c(C2CC2)n1 97757487 YSFYHBAGRTYOIG-UHFFFAOYSA-N 210.258 1.774 0 50 BDAA Cc1ccc2nc(CN3CCC[C@H]3CO)[nH]c2c1 244673605 HSFQVHNRLRDKKK-NSHDSACASA-N 245.326 1.828 0 50 BDAA C[C@@H]1CCCC[C@@H]1NC(=O)[C@H]1CCCO1 244150851 UUUXGYBRRMHDAO-OUAUKWLOSA-N 211.305 1.860 0 50 BDAA COC(=O)Cc1c(OC)ccc(F)c1F 259922855 AWWJXYZAMRFVGB-UHFFFAOYSA-N 216.183 1.689 0 50 BDAA NC[C@H]1Cc2cccc(-c3cnccn3)c2O1 299756454 FGJPDMKCQAVDFN-SNVBAGLBSA-N 227.267 1.406 0 50 BDAA Cc1nc(-c2cc(C)n(C)n2)n(CC(C)(C)O)n1 825292127 RJFAWUUMNKLZQW-UHFFFAOYSA-N 249.318 1.066 0 50 BDAA Cc1nn(CCN[C@@H]2CCCOC2)c(C)c1C 584898464 DSZFMIJOIZGPJT-CYBMUJFWSA-N 237.347 1.577 0 50 BDAA COc1cc(F)ccc1CN1CC[C@H](CO)C1 670435003 KUDYMAQWWQOKCL-JTQLQIEISA-N 239.290 1.649 0 50 BDAA COc1ccc2c(c1)OC[C@@H]([C@@H](C)N)C2 675064374 YTYHFNQQGAZMDP-SCZZXKLOSA-N 207.273 1.594 0 50 BDAA C[C@H]1CCO[C@H]1C(=O)N1C[C@@H](C)OCC1(C)C 685939722 KVBSTPZQKWAEEC-HBNTYKKESA-N 241.331 1.437 0 50 BDAA Cc1cc(CNc2n[nH]cc2C(N)=O)c(C)o1 952850078 SRPZXZYMKUCRIY-UHFFFAOYSA-N 234.259 1.331 0 50 BDAA C=CC(=O)NC(C)(C)c1ncc(C)s1 952875954 PDMGTHRIOFHMOI-UHFFFAOYSA-N 210.302 1.989 0 50 BDAA CC1(C)CC(O)([C@H](N)C2CC2)CC(C)(C)N1 958527932 IWFQGHICPLGLIX-SNVBAGLBSA-N 226.364 1.395 0 50 BDAA C=CC(=O)NCC[C@H](CC)n1cccn1 1875376284 RFFZXRHVGKRAON-JTQLQIEISA-N 207.277 1.527 0 50 BDAA C[C@@H]1CO[C@H](C(=O)OCCc2cncs2)C1 885579501 KKAOYVCPFPAXOT-WPRPVWTQSA-N 241.312 1.654 0 50 BDAA C=CC(=O)N1CCO[C@@H]2c3ccccc3OC[C@@H]21 1776003106 VJTCKNJTPYZGAZ-SMDDNHRTSA-N 245.278 1.534 0 50 BDAA C=CC(=O)NC1(c2ccc(F)cc2)COC1 1776003137 BFPOTZKUONOBGI-UHFFFAOYSA-N 221.231 1.353 0 50 BDAA CCC(=O)c1cccc(C(=O)OC)c1O 37594022 UFGVWANOISVHGQ-UHFFFAOYSA-N 208.213 1.772 0 50 BDAA in-vitro COC/C(C)=C/Cn1nnc(-c2ccco2)n1 901546641 FHBDXSATNGPENK-WEVVVXLNSA-N 234.259 1.526 0 50 BDAA COc1ccc2c(c1)[C@@H](O)N(C(C)(C)C)C2=O 85477338 WRNVOUMBZIWSLR-GFCCVEGCSA-N 235.283 1.940 0 50 BDAA in-vitro Cc1nc(NCCc2nnn[nH]2)cc(C(C)C)n1 65403508 DJNPSKBKGRLXCA-UHFFFAOYSA-N 247.306 1.076 0 50 BDAA C[C@H]1CN(c2ccncc2F)CC[C@H]1C(=O)O 699684415 CWNHLJKUEVOJJZ-DTWKUNHWSA-N 238.262 1.768 0 50 BDAA CC(=O)NCCn1ccnc1-c1ccc(C)cc1 1875241965 YUTDHDSWPNWVTP-UHFFFAOYSA-N 243.310 1.995 0 50 BDAA CC1(C)C(=O)N(Cl)C(=O)N1Br 1850613 PIEXCQIOSMOEOU-UHFFFAOYSA-N 241.472 1.493 0 50 BDAA in-vitro CC(F)(F)CC(=O)N1CC[C@](C)(O)C1 306941910 DLFAMEYOWIPPAA-QMMMGPOBSA-N 207.220 1.015 0 50 BDAA O=C(O)[C@@H]1CCN(C(=O)OCc2ccccc2)C1 12649290 JSASVUTVTRNJHA-LLVKDONJSA-N 249.266 1.730 0 50 BDAA in-vitro Cn1cncc1CN(CCO)Cc1ccoc1 1772705851 SJKOVVMGWUYVHU-UHFFFAOYSA-N 235.287 1.008 0 50 BDAA O=C(O)[C@@H](Cc1ccccc1)N1CCOCC1 5737162 BTTLNLDCDUTMQI-GFCCVEGCSA-N 235.283 1.015 0 50 BDAA Cc1ccc(N2C[C@H](C(N)=O)CC2=O)c(C)c1 12404737 JRQLHHLLBJHUMK-SNVBAGLBSA-N 232.283 1.142 0 50 BDAA CCOC(=O)c1cnn2cc(Cl)cnc12 14987587 KSHZHABDIBXVIE-UHFFFAOYSA-N 225.635 1.559 0 50 BDAA C[C@H]1C[C@H](O)N(c2ccccc2)C(=S)N1 16676157 CHCPDPGIFZTNMX-WPRPVWTQSA-N 222.313 1.478 0 50 BDAA COC(=O)C[C@H]1COc2cc(OC)ccc21 169239516 XXWQHQBXALOGPA-QMMMGPOBSA-N 222.240 1.734 0 50 BDAA CCOC(=O)c1cc(C)n(CC(=O)O)c1C 4218232 FEPDGYZIZNYFGD-UHFFFAOYSA-N 225.244 1.366 0 50 BDAA in-vitro C[C@H](C(=O)NC[C@]1(C)CCC(=O)N1)C1CCC1 331618655 QSJGCFDTPLYGPG-ZANVPECISA-N 238.331 1.208 0 50 BDAA CC(=O)O[C@@H]1C[C@H]2CC[C@H]1[C@@H]2OC(C)=O 253491203 LNTSWTDQYLJUEX-GWOFURMSSA-N 212.245 1.280 0 50 BDAA in-vitro O=C(/C=C/c1ccccc1)N[C@H]1C[C@@H](C(=O)O)C1 493548839 HNQQYONIGDACCO-PKRZQGHMSA-N 245.278 1.679 0 50 BDAA C[C@H](NC[C@@H]1CN2CCC[C@H]2CO1)C(C)(C)C 252511756 KIRVRSRUXYZZDN-RWMBFGLXSA-N 240.391 1.874 0 50 BDAA O=C(N[C@H]1C[C@@H](C(=O)O)C1)[C@H]1C[C@H]2C=C[C@H]1C2 262829177 BLLKKHWOJAEYDL-MFDAYCCISA-N 235.283 1.178 0 50 BDAA O=C1NCCC[C@@H]1N1CCC2(CCCC2)CC1 335163672 AECANVSNWGLKRR-LBPRGKRZSA-N 236.359 1.921 0 50 BDAA Cc1nc(C)c(C(=O)N[C@@H]2COC[C@H]2C)c(C)n1 2325763306 ZFOLFSLLDVMLQL-RDDDGLTNSA-N 249.314 1.167 0 50 BDAA C[C@@H](Cn1nnc2ccccc21)C(=O)O 192747 DQDZZJOQSXHOES-ZETCQYMHSA-N 205.217 1.152 0 50 BDAA CSc1ccc(CNCCOCCO)cc1 10436220 FXCDDGYSXWJXHD-UHFFFAOYSA-N 241.356 1.507 0 50 BDAA Cc1cc(NC(=O)C[C@@H](C)n2cncn2)no1 8714335 XWHFREHDQPRCDF-SSDOTTSWSA-N 235.247 1.164 0 50 BDAA O=C(O)C[C@@H]1C(=O)Nc2ccc(F)cc21 100056944 GOJAJUSLXBXIJY-ZETCQYMHSA-N 209.176 1.336 0 50 BDAA in-vitro Cc1ccc([C@](C)(O)c2ncc[nH]2)cc1 114418282 TTZLYATXVGYDFX-LBPRGKRZSA-N 202.257 1.974 0 50 BDAA C[C@H]1CNC[C@@H](C)[C@@]1(O)c1ccccc1 117533554 PPXAJUZJHQALQU-PJXYFTJBSA-N 205.301 1.750 0 50 BDAA COc1cc(N(C)Cc2ccncc2C)ncn1 65398601 SSIZSBAGNUQMTE-UHFFFAOYSA-N 244.298 1.825 0 50 BDAA CCn1cc(C(=O)NC2CCCC2)cn1 2759999 QBNLFUMCTKZGMT-UHFFFAOYSA-N 207.277 1.575 0 50 BDAA CC(C)(C)OC(=O)NC1(CCN)CCC1 258008522 PFERABUZMLBXRK-UHFFFAOYSA-N 214.309 1.783 0 50 BDAA CC(C)N1CCN(c2ccc(N)cc2F)CC1 36170627 NOGFOWCYFNRFJG-UHFFFAOYSA-N 237.322 1.938 0 50 BDAA Cc1cc(CNC(=O)c2cc(F)c[nH]2)on1 335930186 USVDENHWAYQYJR-UHFFFAOYSA-N 223.207 1.380 0 50 BDAA COCC1(C(=O)Nc2cncc(C)c2)CC1 331991569 QFHCHUQNZRQVRS-UHFFFAOYSA-N 220.272 1.755 0 50 BDAA C[C@@]1(CNC(=O)C[C@@H]2C=CCC2)CCC(=O)N1 333566351 XFXHJTBRFWVYRA-MFKMUULPSA-N 236.315 1.128 0 50 BDAA Cc1cnccc1CN1CCO[C@H](CF)C1 334858453 AHFPMDRDAQTUBH-GFCCVEGCSA-N 224.279 1.560 0 50 BDAA O=C1NC[C@@H](c2ccccc2)[C@@]12CCCNC2 44136830 KIALTMINMJWBTC-JSGCOSHPSA-N 230.311 1.270 0 50 BDAA Cc1cncc(NC(=O)C2(N)CCCCC2)c1 226401114 XMRGTIHGLUYQER-UHFFFAOYSA-N 233.315 1.990 0 50 BDAA CCN(CC)[C@@H]1CCN(c2cc(C)nc(N)n2)C1 90801980 YJFYCDVQSYBHPP-LLVKDONJSA-N 249.362 1.288 0 50 BDAA CCC1(CC)[C@@H](OC)[C@@H](C)[C@H]1NC(N)=O 179743192 AMGLBWAFDPSPRG-YIZRAAEISA-N 214.309 1.494 0 50 BDAA Cc1ncc(C(=O)N2CC[C@](C)(O)[C@H](C)C2)cn1 91964887 PNSGBXKUKACRKT-RNCFNFMXSA-N 249.314 1.018 0 50 BDAA C[C@H](N)C(=O)N1CCc2cccc(F)c2[C@H]1C 299752186 STSITGIOZTXNJD-DTWKUNHWSA-N 236.290 1.619 0 50 BDAA CC(=O)c1cc(C2CCOCC2)nn1C 259171101 IZAKLRGYODNNJW-UHFFFAOYSA-N 208.261 1.517 0 50 BDAA C[C@@H]1CN(CC(=O)O)Cc2ccccc2O1 299757826 KATXDFZPIBJHDS-SECBINFHSA-N 221.256 1.354 0 50 BDAA COCC1(CN[C@@H](C)Cn2ccnc2C)CC1 584901230 BZLLTQGWLFUVNJ-NSHDSACASA-N 237.347 1.596 0 50 BDAA CC(C)(C)N1C[C@@H](Nc2cnccn2)CC1=O 267624689 IQOACODXESWHEL-VIFPVBQESA-N 234.303 1.288 0 50 BDAA CCc1ncnc(NCc2cccc(N)n2)c1F 952995059 BRQAVWLQGFAFSX-UHFFFAOYSA-N 247.277 1.767 0 50 BDAA Nc1cc(Br)cnc1CC(=O)O 71787917 RLXAYGGCRBEJQZ-UHFFFAOYSA-N 231.049 1.053 0 50 BDAA in-vitro C[C@H](NC(=O)c1ccc(C(=O)O)nc1)C(F)F 389686923 DGZNBZCROOWQON-YFKPBYRVSA-N 244.197 1.163 0 50 BDAA COC(=O)c1ncc(Cl)nc1Cl 72338691 VEDWLDKMRDJFNF-UHFFFAOYSA-N 207.016 1.570 0 50 BDAA in-vitro O=C(N[C@H]1C[C@H]2OCC[C@@H]12)C(=O)c1ccccc1 1565525243 LHSYHLAJRNXRKW-SDDRHHMPSA-N 245.278 1.163 0 50 BDAA CC(C)(C)OC(=O)N1CCC[C@](F)(CO)C1 75824220 QBQOPNYILDXCBJ-LLVKDONJSA-N 233.283 1.718 0 50 BDAA in-vitro CC(F)(F)CC(=O)N[C@@H]1CCC[C@H]1O 306333256 SQVDKNXHIFYIIX-RNFRBKRXSA-N 207.220 1.061 0 50 BDAA CC(C)[C@@H]1C[C@H](NC(=O)c2cncnc2)CCO1 273689152 HLZMFSMNRMREFO-NEPJUHHUSA-N 249.314 1.410 0 50 BDAA CSC[C@@H](C)C(=O)Nc1[nH]nnc1C 585131389 UIQWABMHALZRPE-RXMQYKEDSA-N 214.294 1.051 0 50 BDAA CC(C)C(=O)N[C@H](C(C)C)C(C)(C)C(=O)O 713050524 QZKRDQIKIGZKLX-SECBINFHSA-N 229.320 1.894 0 50 BDAA Cc1ocnc1C(=O)NCc1ccncc1F 1857694011 WVKDGRKKSQPTTA-UHFFFAOYSA-N 235.218 1.447 0 50 BDAA O=C(/C=C/c1ccco1)NC[C@H]1CCCO1 433611 OVVKKROODYGGJY-MVIFTORASA-N 221.256 1.588 0 50 BDAA O=C(O)Cc1nc2cc(Cl)ccc2[nH]1 206156 DHHUPGJLPIWIGU-UHFFFAOYSA-N 210.620 1.843 0 50 BDAA in-vitro COC(=O)c1nc2c(C)cccn2c1F 1446128 RULLNESDHKOFJX-UHFFFAOYSA-N 208.192 1.568 0 50 BDAA in-vitro Cn1ncc2c(Cl)nc(Cl)nc21 1581341 TYMWHTJGWKSXRY-UHFFFAOYSA-N 203.032 1.670 0 50 BDAA in-vitro O=C(O)c1n[nH]c(Cc2ccccc2)n1 220861888 WTZOKLZJHWSCBN-UHFFFAOYSA-N 203.201 1.094 0 50 BDAA OC[C@@H]1CCCN(Cc2cncc(F)c2)C1 231888848 OPENWPOZSKOQFV-SNVBAGLBSA-N 224.279 1.425 0 50 BDAA CC(C)(F)CSc1nnnn1C1CC1 1615589098 WMFIAYRMXCKBMK-UHFFFAOYSA-N 216.285 1.848 0 50 BDAA CC(C)(CO)C(=O)Nc1ccc(F)c(O)c1F 1616166536 VSLBSMOKGMBSOR-UHFFFAOYSA-N 245.225 1.627 0 50 BDAA COc1cccc(N2CC[C@@H](CNC(C)=O)C2)c1 263732607 CNNOYNRKDQAKQF-LBPRGKRZSA-N 248.326 1.658 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@H]2C[C@@]2(O)C1 306694363 UTIYDNAIHWABOU-GZMMTYOYSA-N 213.277 1.378 0 50 BDAA CCCNC(=O)C(=O)NCCC1=CCCCC1 5102392 IMGOQHSCBAKOHC-UHFFFAOYSA-N 238.331 1.519 0 50 BDAA O=C(O)c1cc(-c2ccc(F)cc2)ncn1 15809738 QKMAMQLKTBDTEX-UHFFFAOYSA-N 218.187 1.981 0 50 BDAA Cc1cccc(CN(C)CCN(C)C)c1 19607274 BQUFQFKLEMACDG-UHFFFAOYSA-N 206.333 1.988 0 50 BDAA O=C(O)CCNC(=O)c1ccc(Cl)cc1 3887259 ZCGLNFAUVVHTQO-UHFFFAOYSA-N 227.647 1.545 0 50 BDAA biogenic,in-vitro COc1ccc2ncc(C(N)=O)cc2c1 19721703 NLVPUORRLFNMCP-UHFFFAOYSA-N 202.213 1.342 0 50 BDAA in-vitro C=CC(=O)N[C@@H]1CCc2c(OC)cccc21 848979346 NLIPBXLWGRYEON-LLVKDONJSA-N 217.268 1.985 0 50 BDAA CCCC(=O)NCCCNC(=O)CCC 5501710 MBYUPDYYBUKFGJ-UHFFFAOYSA-N 214.309 1.209 0 50 BDAA COc1ccc(-c2noc(C)n2)cc1C(=O)O 144236185 ZZQYLMBMIDRYDX-UHFFFAOYSA-N 234.211 1.752 0 50 BDAA Cc1nc(CN(C)CC[C@@H]2CCCCO2)no1 330860200 PFTKWQBAQSCXFC-NSHDSACASA-N 239.319 1.769 0 50 BDAA O=C(O)[C@@H]1COc2ccc(-c3cn[nH]c3)cc21 2325873923 YWFFMJUCIXDZIH-SNVBAGLBSA-N 230.223 1.637 0 50 BDAA C[C@@]1(C(=O)O)NCCc2c1[nH]c1ccccc21 89551 CNUNWGNKMNLSTM-CYBMUJFWSA-N 230.267 1.613 0 50 BDAA Cc1ccc(C(=O)NC2=NCCS2)o1 474388 SFBJAXXXJPYYFA-UHFFFAOYSA-N 210.258 1.421 0 50 BDAA O=C(Nc1cnccn1)c1cccs1 1053960 BFRZGVPLGRLYKW-UHFFFAOYSA-N 205.242 1.790 0 50 BDAA CCOC(=O)CCC(C(C)=O)C(C)=O 2534767 YRSGDLIATOURQO-UHFFFAOYSA-N 200.234 1.124 0 50 BDAA CC[C@H](C(=O)NCCOC)c1ccccc1 2774477 BOSJRUHFHYVEPD-LBPRGKRZSA-N 221.300 1.943 0 50 BDAA Cc1cccc(OCc2nnn[nH]2)c1C 4511122 XTWBMIMBYAIOPP-UHFFFAOYSA-N 204.233 1.396 0 50 BDAA COc1ccccc1CNCCCN(C)C 54979089 UOUUTIRWUAPTJI-UHFFFAOYSA-N 222.332 1.737 0 50 BDAA O=C(C1[C@@H]2CCC[C@@H]12)N1CC[C@@H](N2CCCC2)C1 248339024 IAWZPESIGCAFIE-JHJVBQTASA-N 248.370 1.729 0 50 BDAA Nc1ncnc2cccc(Br)c12 66055292 VMJYEOHNMHOAHL-UHFFFAOYSA-N 224.061 1.975 0 50 BDAA Cc1cc(C(=O)N[C@@H]2C[C@H]3OCC[C@@H]23)cc(C)n1 1074621410 ZFVQQDYFFOSVAO-YNEHKIRRSA-N 246.310 1.606 0 50 BDAA CN(C)c1nc(N)ncc1-c1ccccc1 167752 OEFGVUAVFLCYRE-UHFFFAOYSA-N 214.272 1.792 0 50 BDAA C[C@@]1(F)CCN(C(=O)NCc2cc[nH]n2)C1 334262392 VEMWSMPTJALQFF-SNVBAGLBSA-N 226.255 1.053 0 50 BDAA Cc1noc(-c2ccccc2)c1C(=O)NCC#N 157719052 ZAPLBJBWLUMQDW-UHFFFAOYSA-N 241.250 1.903 0 50 BDAA O=c1cnc2ccc(C(F)(F)F)cc2[nH]1 34759796 CJEVOLAJDVZFHO-UHFFFAOYSA-N 214.146 1.942 0 50 BDAA CN[C@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1C 79016873 FWTHDJLHNCEJBW-ZJUUUORDSA-N 228.336 1.851 0 50 BDAA Cc1nc(N[C@@H](C)C(=O)O)c2cc[nH]c2n1 263440920 WWRDEYLWLYUTRF-YFKPBYRVSA-N 220.232 1.151 0 50 BDAA Cc1nn(-c2nn[nH]n2)c(C)c1C1=CCCCC1 426555803 CZJWEJKFZVJMCY-UHFFFAOYSA-N 244.302 1.960 0 50 BDAA COc1cc(Br)cc2[nH]c(=O)[nH]c12 238454782 LKGYRFVKCOLEGP-UHFFFAOYSA-N 243.060 1.627 0 50 BDAA Cc1cnccc1C(=O)N1CCC[C@H]1CF 293971880 FYMRLYRBCGVAFT-JTQLQIEISA-N 222.263 1.964 0 50 BDAA O[C@H]1COCCN(Cc2cccc(F)c2)C1 294797006 MMQZGILATNUEIB-GFCCVEGCSA-N 225.263 1.019 0 50 BDAA CSCCC(=O)N1C[C@@H](C)[C@](O)(C(C)C)C1 91757093 PJHWYUPEDNCEGJ-ZYHUDNBSSA-N 245.388 1.605 0 50 BDAA COc1ccc2c(c1)[S@](=O)C(C)=C2N 252430855 ONRABSCOGQOQAR-CQSZACIVSA-N 209.270 1.464 0 50 BDAA O=C(O)c1ccnc(Oc2ccncc2)c1 263625019 WBNSTRKHKAWKGU-UHFFFAOYSA-N 216.196 1.967 0 50 BDAA COC(=O)[C@@H]1[C@H](c2ccccc2)CCN1C 396459889 SFDDNWOKNXAAAC-RYUDHWBXSA-N 219.284 1.647 0 50 BDAA C=CC(=O)NCc1nnc(C2CC2)s1 863970792 UEDXJMMOMMOMFP-UHFFFAOYSA-N 209.274 1.218 0 50 BDAA Cc1nc(N2CCCCC2)nc2n[nH]cc12 1875269995 UHULYPUEIGYSTF-UHFFFAOYSA-N 217.276 1.652 0 50 BDAA O=C(OCc1ccccc1)[C@@H]1CCCN1 54954730 VVCLBQFBKZQOAF-NSHDSACASA-N 205.257 1.482 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CC[C@@](O)(CF)C1 95644292 KGQUVLLKVOOYQB-SNVBAGLBSA-N 219.256 1.328 0 50 BDAA in-vitro C[C@H](O)[C@@H]1CCN(C(=O)c2ccco2)C1 165963547 ISNBHQIHEFODKU-DTWKUNHWSA-N 209.245 1.123 0 50 BDAA CC1(C)C[C@H](NC(=O)c2ncc[nH]2)C(C)(C)O1 408523177 HSRCYFRSVHCNFQ-QMMMGPOBSA-N 237.303 1.486 0 50 BDAA CC[C@@H](CSC)N(C)C(=O)c1cncnc1 273690889 HSLNWOOSWMVLML-JTQLQIEISA-N 239.344 1.690 0 50 BDAA COc1cc(Br)c[n+]([O-])c1 6735540 KHOPHTRZCOJGRR-UHFFFAOYSA-N 204.023 1.091 0 50 BDAA in-vitro Cc1cc(NCCC(=O)NC(C)C)no1 243049829 IEFVVROWMWOIKC-UHFFFAOYSA-N 211.265 1.310 0 50 BDAA O=C1N[C@@H]2CCC[C@@H]2C(=O)N1Cc1ccncc1 1615549941 TYIVDAMHWLGVQT-WDEREUQCSA-N 245.282 1.302 0 50 BDAA CCOC(=O)Cc1nc2ccccc2[nH]c1=O 17749287 PYZVMKLUEJUSEU-UHFFFAOYSA-N 232.239 1.029 0 50 BDAA in-vitro COc1cccc(C(=O)N2C[C@H](C)O[C@H](C)C2)c1 12341387 NVJVPQOZJKGVMB-PHIMTYICSA-N 249.310 1.945 0 50 BDAA CC(C)N1CCN(Cc2cccn2C)CC1 19790166 SKRXEXVOSIRLIC-UHFFFAOYSA-N 221.348 1.551 0 50 BDAA Cc1ccc(CN2CCNC[C@H]2CCO)cc1 19943105 IXXSPKBMIASMPS-CQSZACIVSA-N 234.343 1.151 0 50 BDAA COC(=O)c1nnc([C@@H]2CCCCN2)s1 1857783124 RWFOGTFADODXRR-LURJTMIESA-N 227.289 1.139 0 50 BDAA C=CCNC(=O)[C@H]1CC[C@@](C)(C(=O)O)C1(C)C 1685245 LEBHALSQCBVOKB-RNCFNFMXSA-N 239.315 1.816 0 50 BDAA COC(=O)[C@H](C)N1CCO[C@@H](c2ccccc2)C1 229242523 LDFDMGQUFINZQD-WCQYABFASA-N 249.310 1.621 0 50 BDAA Brc1cncc2c1OCCN2 214944128 YGZHNNUOWWPWEW-UHFFFAOYSA-N 215.050 1.648 0 50 BDAA CC1(C)[C@H](O)CCN1C(=O)CCc1cccnc1 169798767 NUAVSTSAJVFVFH-GFCCVEGCSA-N 248.326 1.386 0 50 BDAA O=C(O)[C@@H]1C[C@H]1C(=O)Nc1ccc2c(c1)CCN2 310789815 DJMDQQLSUQDBRJ-NXEZZACHSA-N 246.266 1.314 0 50 BDAA O=C(C1CC1)N1C[C@@H]2CN3CCCC[C@@H]3[C@@H]2C1 685939513 CDMKHOYEFYHYDV-YNEHKIRRSA-N 234.343 1.339 0 50 BDAA Cc1cc(CN2C(=O)c3ccccc3C2=O)on1 288974 QIYFGEMGNIUUCL-UHFFFAOYSA-N 242.234 1.779 0 50 BDAA COc1ccccc1[C@H]1NC(=O)CS1 444562 IWFPITZPTHROTB-JTQLQIEISA-N 209.270 1.557 0 50 BDAA COc1cccc([C@H]2O[C@H]2C(=O)O)c1OC 2155682 IQSMAZGCLQABEP-NXEZZACHSA-N 224.212 1.228 0 50 BDAA CC[C@](N)(C(=O)O)c1ccc(C(=O)O)cc1 2572469 AIEFWRHRHFRLFT-LLVKDONJSA-N 223.228 1.033 0 50 BDAA in-vitro Cc1[nH]c2ccc(C(=O)O)cc2c1CC(=O)O 3881816 WFDFYPLSWRHIPX-UHFFFAOYSA-N 233.223 1.802 0 50 BDAA C[C@@H]1CC(=O)CC[C@H]1C(=O)Nc1nncs1 134376504 HCAMDHNQWLYAPI-HTRCEHHLSA-N 239.300 1.482 0 50 BDAA Cc1ccnc(NCCNC(=O)c2ccoc2)c1 20858300 JHUTYQHPOZPNKX-UHFFFAOYSA-N 245.282 1.825 0 50 BDAA c1ccc(CN2[C@H]3CC[C@H]2CNC3)cc1 100012090 KQCFTYDLIJTKLE-STQMWFEESA-N 202.301 1.623 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@H](O)[C@@H](F)C1 32915014 XRNLYXKYODGLMI-YUMQZZPRSA-N 219.256 1.326 0 50 BDAA in-vitro CCOC(=O)c1sc(CO)nc1C 308160005 WFLJJTCERXJXEL-UHFFFAOYSA-N 201.247 1.121 0 50 BDAA Cc1ccc2c(c1)[C@H](C(N)=O)NCC2(C)C 218778332 QKCYNHLHEBPQLR-LLVKDONJSA-N 218.300 1.402 0 50 BDAA CC(C)(C(=O)O)C(=O)Nc1ccccc1 38337799 QWTZGCYJOCNTEI-UHFFFAOYSA-N 207.229 1.736 0 50 BDAA C1=CC[C@H]2CN(c3nncs3)C[C@H]2C1 72163643 TUELXUVIEYMQBH-DTORHVGOSA-N 207.302 1.941 0 50 BDAA C[C@@]1(F)CCCN(C[C@H]2CCOC2)C1 336268727 HTKAGWQFCIBTJY-GHMZBOCLSA-N 201.285 1.847 0 50 BDAA CN[C@@H]1CCN(C(=O)c2ccsc2)C1 132600687 GADKDOUVUOCRIE-SECBINFHSA-N 210.302 1.182 0 50 BDAA COc1ccc(C(=O)C2CCOCC2)cn1 381252012 OQQHARJCJLYKCV-UHFFFAOYSA-N 221.256 1.700 0 50 BDAA CCOC(=O)[C@@H](CC)[C@H](C(C)=O)C(=O)OCC 44125460 FRFQJMSSTVFCFS-UWVGGRQHSA-N 244.287 1.344 0 50 BDAA CNc1ncccc1CN(C)C[C@H]1CCCN1C 92669329 IPWXSOWWGFHXTC-CYBMUJFWSA-N 248.374 1.649 0 50 BDAA O=C(c1cccc(O)c1)N1CCC[C@H]1CF 294085314 IOFHUWJIMJCFFU-JTQLQIEISA-N 223.247 1.966 0 50 BDAA Cn1cncc1CN1CCCC[C@@H]1c1nnc[nH]1 294443785 RGUGITGUNQDGBS-LLVKDONJSA-N 246.318 1.265 0 50 BDAA c1cn(CCCc2nc([C@H]3CCOC3)no2)cn1 96164120 QSMFOKYEEZTVIO-JTQLQIEISA-N 248.286 1.403 0 50 BDAA COC(=O)[C@H]1[C@@H](C)[C@H]2CC[C@@]1(C)CC2=O 257356940 LFCRFMXPHJHWJU-PUJIEXKFSA-N 210.273 1.801 0 50 BDAA C[C@]1(CO)CCC[C@@H]1NC(=O)C1[C@@H]2CCC[C@@H]12 358090855 AFDISFIJBRZBOF-NJBDSQKTSA-N 237.343 1.700 0 50 BDAA CCNC(=O)c1cc(Cl)c2n[nH]cc2c1 2325815814 NSTJAUCZRRQSGB-UHFFFAOYSA-N 223.663 1.966 0 50 BDAA Cc1n[nH]c(C)c1[C@@H](C)NC(=O)Cn1cccn1 584889486 ZGIHYFGYKSJFHX-MRVPVSSYSA-N 247.302 1.100 0 50 BDAA CCOC1CCN(C(=O)c2nc(C)c[nH]2)CC1 584890398 IZGIIBXCOMVAIB-UHFFFAOYSA-N 237.303 1.359 0 50 BDAA COc1nscc1CN(C)c1ncccn1 952995609 RMTSHQFZBWPXPB-UHFFFAOYSA-N 236.300 1.578 0 50 BDAA CC1=C(C)CN(c2nnnn2C2(C)CC2)CC1 1119730413 CRRKPUCOHLVWQR-UHFFFAOYSA-N 233.319 1.729 0 50 BDAA COC(=O)[C@@H]1CC[C@H](Nc2cccc(CO)c2)C1 894535696 WEELTVJGJGHJQT-YPMHNXCESA-N 249.310 1.933 0 50 BDAA COc1ccc(C(=O)O)cc1-c1cn(C)cn1 304437613 SFXFMEWCJDUZRQ-UHFFFAOYSA-N 232.239 1.794 0 50 BDAA CCOCCN(C)[C@@H](C)c1n[nH]c(C)n1 408521266 NWVOOZJUOXEHBO-QMMMGPOBSA-N 212.297 1.142 0 50 BDAA CCOC(=O)[C@@H](NC(=O)C(F)F)C1CCCC1 408514914 VYCHWDWYCFMVBY-QMMMGPOBSA-N 249.257 1.490 0 50 BDAA Cc1ccc(CCN=c2nc(N)nc(C)[nH]2)cc1 631121925 UEVTVOJAOCGXER-UHFFFAOYSA-N 243.314 1.147 0 50 BDAA O=C(Nc1ccncc1O)C1=CCCC1 170593639 FKGQJHVCSRFQOJ-UHFFFAOYSA-N 204.229 1.836 0 50 BDAA C[C@H]1CC(C)(C)C[C@@H]1NCC(C)(C)C(N)=O 193124498 YPLZXHGHHJIEFG-UWVGGRQHSA-N 226.364 1.912 0 50 BDAA c1ccc([C@@H]2CCN(c3cnccn3)C2)nc1 798416885 RFLHNFSCYLQAMS-LLVKDONJSA-N 226.283 1.866 0 50 BDAA CCn1cc(CN(C)CCn2nccc2C)cn1 1506414175 PBQULTUMELPDDL-UHFFFAOYSA-N 247.346 1.540 0 50 BDAA c1cc(C2CN(CC[C@H]3COCCO3)C2)ccn1 1800410763 ZXFJXQKYYKXLIJ-AWEZNQCLSA-N 248.326 1.286 0 50 BDAA Oc1ncnn2c(Br)ccc12 114736662 HPBUVPGCNKEPRJ-UHFFFAOYSA-N 214.022 1.197 0 50 BDAA in-vitro CC1(C)N=C(c2ccc(F)cc2)C(=O)N1 4890634 IFGLOEBULPVPCR-UHFFFAOYSA-N 206.220 1.481 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CCCCC(=O)C1 8700354 HMWANNJNYUPZPN-UHFFFAOYSA-N 213.277 1.977 0 50 BDAA in-vitro O=C1NC(=O)[C@]2(C[C@H]3C[C@H]2[C@H]2CCC[C@H]23)N1 238855452 RUZCPSMFTJYSPC-NVHVNNGRSA-N 220.272 1.021 0 50 BDAA in-vitro C=CC(=O)N[C@@]1(C)CCO[C@]12CC2(F)F 1875368034 KFQUAEHARKGYHP-DTWKUNHWSA-N 217.215 1.245 0 50 BDAA CON(C)C(=O)[C@H](C)N(C)C(=O)OC(C)(C)C 148204555 MXNQKIPLJZAZBI-QMMMGPOBSA-N 246.307 1.262 0 50 BDAA C[C@@H](CO)NC1CC(c2ccncc2)C1 1614972600 GCWFFISWKHIWTM-GCVQQVDUSA-N 206.289 1.298 0 50 BDAA COc1ccc(/C=C/C(=O)O)c(OC)c1OC 153644 ZYOPDNLIHHFGEC-FNORWQNLSA-N 238.239 1.810 0 50 BDAA endogenous,in-man C=CC(=O)N1CCC(n2cccc2)CC1 1616025475 HAGDGNJJJWYEEH-UHFFFAOYSA-N 204.273 1.838 0 50 BDAA CC(=O)N1CCN(c2ncc(C)s2)CC1 265438836 IIKLEDIVBVEANM-UHFFFAOYSA-N 225.317 1.120 0 50 BDAA Cc1ccc(C(=O)NC(C)(C)CO)cc1 5682566 DCZHVRJLCVYHJN-UHFFFAOYSA-N 207.273 1.496 0 50 BDAA O=c1cc(O)n(-c2ccc(F)cc2)c(=S)[nH]1 14406331 GTNLEPDQNQCYFW-UHFFFAOYSA-N 238.243 1.740 0 50 BDAA CCCCc1c(C)nc2nc(N)nn2c1O 16527394 AAGFRPFQSWYMKT-UHFFFAOYSA-N 221.264 1.063 0 50 BDAA CCC[SnH4+2]CCC 169747739 MJBIOBPNFLOSQE-UHFFFAOYSA-N 208.921 1.276 0 50 BDAA Cc1ccc(S(=O)(=O)n2cccc2C=O)cc1 2567316 PJJJROQSNDRWIU-UHFFFAOYSA-N 249.291 1.846 0 50 BDAA in-vitro CC1CCN(Cc2csc(N)n2)CC1 3426828 WIYHPSFMAFAWFG-UHFFFAOYSA-N 211.334 1.957 0 50 BDAA in-vitro CC[C@@H]1CN(Cc2nccn2C)CC[C@]1(C)O 248105036 FTNHQYYRXOUOTH-YPMHNXCESA-N 237.347 1.403 0 50 BDAA NC[C@@H]1CCCCN1Cc1ccccc1 19843367 DKWRQRNCULDABS-ZDUSSCGKSA-N 204.317 2.000 0 50 BDAA in-vitro COC(=O)N1CCN(CCc2ccccc2)CC1 20220561 VQFYMVFFAJJYOL-UHFFFAOYSA-N 248.326 1.613 0 50 BDAA Cc1ccc(C(=O)N[C@H]2C[C@@H](C(=O)O)C2)c(O)c1 263339055 RNRLPTAGZJJLOV-DTORHVGOSA-N 249.266 1.294 0 50 BDAA Cn1ccc(CNC[C@@H]2CCc3nccn3C2)c1 275433729 FKPGRDAADWWQMC-LBPRGKRZSA-N 244.342 1.574 0 50 BDAA N[C@H](CC(=O)O)c1cccc(Br)c1 170058 RLYAXKJHJUXZOT-MRVPVSSYSA-N 244.088 1.924 0 50 BDAA biogenic COc1ccc([C@@H]2NC(=O)[C@H](C)S2)cc1 295710 UTVSNADZGAVXTJ-WRWORJQWSA-N 223.297 1.945 0 50 BDAA CC(=O)n1nc(-c2ccc(C)cc2)nc1N 350049 HYWZZQFQHCBLET-UHFFFAOYSA-N 216.244 1.496 0 50 BDAA O=C(O)[C@H]1CCCC[C@@H]1C(=O)NC1CCCC1 461598 PRMUOGGTHSUYAC-QWRGUYRKSA-N 239.315 1.936 0 50 BDAA COc1ccccc1NC(=O)c1cnsn1 935409 ANLMANFPKOVVGK-UHFFFAOYSA-N 235.268 1.799 0 50 BDAA COc1ccc(OC)c([C@@H](C)NC(C)=O)c1 1186168 BUOMEROGFUNAQY-MRVPVSSYSA-N 223.272 1.901 0 50 BDAA COC(=O)C[C@H](O)C(Cl)(Cl)Cl 2167025 VJTOYQCSENFESD-VKHMYHEASA-N 221.467 1.281 0 50 BDAA N[C@@H](CC(=O)O)c1ccc(Br)o1 2511672 GHSGHNSPJVMADK-BYPYZUCNSA-N 234.049 1.517 0 50 BDAA C[C@H](C(=O)c1ccccc1)S(=O)(=O)O 6491544 ZNRMUPFAFZPMDW-SSDOTTSWSA-N 214.242 1.146 0 50 BDAA CN(C)[C@@H]1CCN(Cc2ccncc2F)C1 114880619 OLSDEWLMSKXOFJ-LLVKDONJSA-N 223.295 1.357 0 50 BDAA CN1CC(=S)Nc2ccccc2C1=O 22126722 VAKUFFSUYDCPIS-UHFFFAOYSA-N 206.270 1.512 0 50 BDAA COC(=O)[C@H](C)Cn1cc(Br)cn1 2534368 DPUDEVDDEIUTCA-ZCFIWIBFSA-N 247.092 1.455 0 50 BDAA in-vitro Cn1cnnc1Sc1ccc(-c2ncc[nH]2)o1 67818741 JNLHHLUAFKAIDS-UHFFFAOYSA-N 247.283 1.949 0 50 BDAA Cc1cc(C(=O)N[C@@H]2CCN3CCCC[C@@H]23)no1 229386401 BZOXAWJIVNFDHA-PWSUYJOCSA-N 249.314 1.340 0 50 BDAA CC(=O)N1CCC(NCCC(C)C)CC1 32917415 PVPQEZCKPMDKCA-UHFFFAOYSA-N 212.337 1.633 0 50 BDAA CCNC(=O)c1ccc(-c2ccnnc2)nc1 1242047427 ZFNXNCHOYSTSMJ-UHFFFAOYSA-N 228.255 1.288 0 50 BDAA N[C@@H](CC(=O)O)c1cc(F)ccc1F 4073073 AXIFQWRTBOFNKU-QMMMGPOBSA-N 201.172 1.439 0 50 BDAA C[C@H]1CC/C(=C\C(=O)N2CC[C@H](C(=O)O)C2)C1 328590449 YMSJQPORZATALT-YCPUKSTGSA-N 237.299 1.666 0 50 BDAA Nc1ccc(C(=O)N[C@H]2CC[C@@H]3CCC[C@@H]32)cn1 77439538 WBZHEIKHIQBOIY-DLOVCJGASA-N 245.326 1.972 0 50 BDAA COC(=O)CN1C[C@@H](OC)Cc2ccccc21 282480590 HAMLABRTEDFDGL-NSHDSACASA-N 235.283 1.237 0 50 BDAA CC(F)(F)CC(=O)N[C@H]1CCCOC1 334649655 OGSNXRLRUAQBHL-ZETCQYMHSA-N 207.220 1.327 0 50 BDAA CC1(O)CC(C(=O)N[C@@H]2CCCC[C@H]2F)C1 335133370 HXZKDCFIOKXARP-WDHPUFTPSA-N 229.295 1.544 0 50 BDAA CSc1ncc(Br)c(CO)n1 72233135 FTRLNWHDSFOBEJ-UHFFFAOYSA-N 235.106 1.453 0 50 BDAA CNC(=O)CCN(C)Cc1ccccc1 46502080 NVRHDLAVCWDGFJ-UHFFFAOYSA-N 206.289 1.255 0 50 BDAA COC(=O)c1nc(C=O)ccc1Br 238347464 HYZWGWYEQKJQAI-UHFFFAOYSA-N 244.044 1.443 0 50 BDAA Cn1nccc1-c1cnn([C@H]2CCCCO2)c1 426712850 XNPQSXNUJVMOKJ-GFCCVEGCSA-N 232.287 1.983 0 50 BDAA COCC1(CNS(=O)(=O)CC(C)C)CCC1 337266726 ZNHNKVGVWLAUDW-UHFFFAOYSA-N 249.376 1.379 0 50 BDAA NCC[C@H]1CN(CCCc2cccnc2)CCO1 244608574 FEXPTXQPIWNNNX-AWEZNQCLSA-N 249.358 1.064 0 50 BDAA CCOC(=O)[C@](N)(C1CC1)C(F)(F)F 261295873 NVYHYAAHOLNXFI-SSDOTTSWSA-N 211.183 1.219 0 50 BDAA Cc1noc(C)c1-c1cnc(C(=O)O)nc1 675070390 WTQDVIWBXLJBSU-UHFFFAOYSA-N 219.200 1.447 0 50 BDAA Cc1cc2c[nH]nc2cc1[C@H]1NCCC[C@@H]1N 757216223 ZCHFYUIOTSZBTK-WCQYABFASA-N 230.315 1.623 0 50 BDAA CN(C[C@@H](O)c1cccnc1)c1ncc(F)cn1 895935982 NFVYXARTLQEFJU-LLVKDONJSA-N 248.261 1.181 0 50 BDAA C=CC(=O)N[C@H]1CCc2ccc(OC)cc2C1 1776002843 HKUPJNJJUXNXEV-LBPRGKRZSA-N 231.295 1.855 0 50 BDAA O=C1OC2(CCNCC2)c2ccc(F)cc21 95643097 ARKQQEOEWIQJBC-UHFFFAOYSA-N 221.231 1.575 0 50 BDAA in-vitro CCn1cc(CNc2cnccn2)cn1 170612174 XNYDFTNRSHPQHQ-UHFFFAOYSA-N 203.249 1.305 0 50 BDAA COC(=O)c1ncc(Br)cc1C 40448514 KZPOANNAYCXMSH-UHFFFAOYSA-N 230.061 1.939 0 50 BDAA in-vitro Cc1cc(C[C@@H](C)N[C@@H](C)c2ccnn2C)n[nH]1 193029159 HNPBIESQQITCOO-KOLCDFICSA-N 247.346 1.733 0 50 BDAA CC(C)c1cc(-c2nnc(S)n2C)n[nH]1 1857526024 ZPYZRVNPLXBDAV-UHFFFAOYSA-N 223.305 1.617 0 50 BDAA C[C@H](c1ccncn1)N(C)C(=O)c1cnsc1 1857694697 IELNVFOEJVTIGD-MRVPVSSYSA-N 248.311 1.766 0 50 BDAA COc1ccc(CN2CCC[C@H](O)C2)cc1C 199287 DBLCBPSGLKZCOO-ZDUSSCGKSA-N 235.327 1.960 0 50 BDAA CCOC(=O)Cc1ccc(O)c(OC)c1 406992 AWPMWZHWVKXADV-UHFFFAOYSA-N 210.229 1.506 0 50 BDAA in-vitro O=C1c2ccccc2C(=O)N1C1CCC(O)CC1 1744617 YLHCMDNAKVPTIO-UHFFFAOYSA-N 245.278 1.586 0 50 BDAA in-vitro CNCc1cnn(-c2ccc(F)cc2)c1 19088442 APMINACQBPHCII-UHFFFAOYSA-N 205.236 1.731 0 50 BDAA in-vitro CNCc1cn[nH]c1-c1ccc(F)cc1 19088090 QIIZTLNXWXNDJW-UHFFFAOYSA-N 205.236 1.935 0 50 BDAA in-vitro OC[C@]12CNC[C@@H]1CN(CC1CCCCC1)C2 1772709742 LSUMNDFHDMCHDC-ZIAGYGMSSA-N 238.375 1.080 0 50 BDAA NC(=O)c1ccncc1OCc1ccccc1 1772572669 STVQYJYNCQWWFW-UHFFFAOYSA-N 228.251 1.760 0 50 BDAA c1cncc(-c2noc([C@H]3CCCCN3)n2)c1 19233009 SOADWPCYWPCEDK-SNVBAGLBSA-N 230.271 1.946 0 50 BDAA in-vitro Cc1cc(C(=O)O)ccc1NS(C)(=O)=O 21960314 ONJNQHFRVKPEAG-UHFFFAOYSA-N 229.257 1.065 0 50 BDAA in-vitro Brc1cnc2nccnc2c1 5338776 YEDMUIQRKXNDQI-UHFFFAOYSA-N 210.034 1.787 0 50 BDAA in-vitro Cc1oc2ncnc(NCCCO)c2c1C 5347536 UEKZACDOSBMRHB-UHFFFAOYSA-N 221.260 1.634 0 50 BDAA Cc1cccc(CC(=O)NC[C@H]2CCCO2)c1 6699840 HVTVQLFMMHSWJC-CYBMUJFWSA-N 233.311 1.833 0 50 BDAA Cc1nccc(NC[C@H]2CC[C@@H](O)C2)n1 235972547 LVMHQRYAULBBAJ-VHSXEESVSA-N 207.277 1.358 0 50 BDAA C[C@@H]1CN(C)CC[C@H]1Nc1cnn(C)c1 253370711 VAWKNCFCSDGWHR-MWLCHTKSSA-N 208.309 1.172 0 50 BDAA COCc1nc(-c2cc(F)ccc2F)nn1C 2100539753 WUEVYRGHRNMSHP-UHFFFAOYSA-N 239.225 1.907 0 50 BDAA Cc1nc2sc3c(c2c2nnnn12)CCCC3 124591 OPXLLHARWLPPHK-UHFFFAOYSA-N 245.311 1.921 0 50 BDAA CC1(C)Cc2ccccc2[C@@H]2C[C@H](O)C(=O)N21 322073 JARCDROXSKEJGZ-RYUDHWBXSA-N 231.295 1.656 0 50 BDAA biogenic N[C@H](Cc1csc2ccccc12)C(=O)O 403160 GAUUPDQWKHTCAX-SECBINFHSA-N 221.281 1.856 0 50 BDAA COc1ccc([C@](C)(O)C(=O)O)cc1Cl 395735 BBOQNELEJLKTML-JTQLQIEISA-N 230.647 1.641 0 50 BDAA CC[n+]1c2n(c3ccccc31)C[C@@H](O)CS2 439704 NRJDTFXFXZOPIZ-SECBINFHSA-N 235.332 1.415 0 50 BDAA COC(=O)NC1CCC(NC(=O)OC)CC1 473941 RPCPEKVNPMGVJL-UHFFFAOYSA-N 230.264 1.010 0 50 BDAA CCCn1nnc(NC(=O)CC(C)C)n1 1100136 GXRNDTHTTVUTEN-UHFFFAOYSA-N 211.269 1.068 0 50 BDAA O=C(O)CCCNC(=O)c1ccc(Cl)cc1 2880436 OWNIULYDSMYROG-UHFFFAOYSA-N 241.674 1.935 0 50 BDAA CCOc1cccc(C(=O)Nn2cnnc2)c1 4748825 GKYWCDJXTYXOJE-UHFFFAOYSA-N 232.243 1.061 0 50 BDAA Sc1nnc(C2CC2)n1C[C@@H]1CCCO1 6317428 JCMBZQMCGOBDPK-QMMMGPOBSA-N 225.317 1.623 0 50 BDAA in-vitro Clc1nccc(NC[C@H]2CCCO2)n1 8562664 ZHORVDFEESSQLC-SSDOTTSWSA-N 213.668 1.721 0 50 BDAA Brc1cccc(CNC2COC2)c1 71792161 JAWOYLWYROVTQR-UHFFFAOYSA-N 242.116 1.938 0 50 BDAA O=C(O)[C@H]1CCC(=O)N(Cc2ccccc2)C1 38589744 QQVADMMBTIQOOR-NSHDSACASA-N 233.267 1.510 0 50 BDAA CN1CCC(NCC[C@@H]2CCCN2C)CC1 182775 RGWCSHVMKHVOCE-ZDUSSCGKSA-N 225.380 1.155 0 50 BDAA CC[C@H](C)[C@H](NC(=O)[C@@H](C)C1CC1)C(=O)O 148799921 MCFWBAUGUODTFE-NRPADANISA-N 227.304 1.648 0 50 BDAA Cc1ccc(/C=C/C(=O)NCCCC(=O)O)cc1 32919855 HKWSNIRAHPNHRJ-CMDGGOBGSA-N 247.294 1.989 0 50 BDAA CONC(=O)c1cc(Cl)ccc1F 70267332 RHNYSPJPDJGSLM-UHFFFAOYSA-N 203.600 1.770 0 50 BDAA Cc1cc(Cl)c(Cl)cc1S(N)(=O)=O 40538336 FSPSEOYILVOHJM-UHFFFAOYSA-N 240.111 1.949 0 50 BDAA O[C@H](Cc1cnccn1)C(Cl)(Cl)Cl 34276045 GMPLSQQLBNJRAR-ZCFIWIBFSA-N 241.505 1.750 0 50 BDAA C[C@H](C(N)=O)N1C[C@H]2CCCCCC[C@H]21 369450155 BOZRNHAQKWLPIJ-GMTAPVOTSA-N 210.321 1.515 0 50 BDAA O=C(O)c1ccnc([C@H]2CCCCN2)c1 86003182 HPNASEMLAARCIE-SECBINFHSA-N 206.245 1.594 0 50 BDAA Cc1ncn(Cc2nc([C@@H]3CCOC3)no2)c1C 96140398 YGSFSDVERQHAHM-SNVBAGLBSA-N 248.286 1.435 0 50 BDAA CC(C)(C)OC(=O)[C@H](N)[C@H]1CC[C@H](CN)CC1 248163306 MZBQCNOLQJOBNJ-GMTAPVOTSA-N 242.363 1.421 0 50 BDAA CC(C)[C@H](C)CNC(=O)N1CC[C@@H]([C@@H](C)O)C1 181813849 YIMVIUQOPVJIET-IJLUTSLNSA-N 242.363 1.691 0 50 BDAA CN(CC1(C)COC1)C(=O)C[C@@H]1CCCOC1 584903383 JOUAQXNTKULVNR-NSHDSACASA-N 241.331 1.298 0 50 BDAA O=C1CCC[C@H](c2cnc(C(=O)O)nc2)C1 675069200 CUYUDFKRKZXRIA-ZETCQYMHSA-N 220.228 1.402 0 50 BDAA COc1cc(C)ccc1CN1CCCNC(=O)C1 670473312 DFAMRIQJGAVEPT-UHFFFAOYSA-N 248.326 1.326 0 50 BDAA Cn1ncc(-c2cc[nH]n2)c1C(F)(F)F 1875267558 ZSTOGZJGUQICLA-UHFFFAOYSA-N 216.166 1.829 0 50 BDAA Cc1cc(NC(=O)NCc2cccnn2)on1 1875264328 UNKWVTZZCPGYLJ-UHFFFAOYSA-N 233.231 1.095 0 50 BDAA COC(=O)C[C@@H]1COc2cc(OC)ccc21 169239442 XXWQHQBXALOGPA-MRVPVSSYSA-N 222.240 1.734 0 50 BDAA Cc1nc(N2CC[C@@H](CO)C2)ccc1Cl 1166552353 NYISCQAHLOKFPH-SECBINFHSA-N 226.707 1.862 0 50 BDAA O=C1CC[C@@H](CO)CN1Cc1ccccc1 84191321 LRMCTXDLWPUNPF-GFCCVEGCSA-N 219.284 1.418 0 50 BDAA in-vitro C[C@H](O)[C@@H]1CCN(c2cc(Cl)ncn2)C1 165945576 UHBSEOGSMYASMK-JGVFFNPUSA-N 227.695 1.337 0 50 BDAA in-vitro CC(C)(O)c1nc2c(Cl)nc(Cl)nc2[nH]1 169271213 APQFJZPUVYVAQC-UHFFFAOYSA-N 247.085 1.887 0 50 BDAA in-vitro O=C(Nc1cnns1)NC1CCSCC1 170612387 NJMFEIHRKUNIKQ-UHFFFAOYSA-N 244.345 1.555 0 50 BDAA Cc1c[nH]cc1C(=O)N[C@H]1Cc2ccncc2C1 585088371 YNKOTJMHUNGKAM-LBPRGKRZSA-N 241.294 1.615 0 50 BDAA Cc1nc(N(C)C2CCNCC2)c2cc[nH]c2n1 642993064 HWJPAZZXJCUNMB-UHFFFAOYSA-N 245.330 1.455 0 50 BDAA CS(=O)(=O)Nc1ncn(C2CCCCC2)n1 130584949 LDDCLANGAJFSAQ-UHFFFAOYSA-N 244.320 1.155 0 50 BDAA CC(C)(C)OC(=O)NC[C@@H](N)C(C)(C)C 144593774 OTSWUUVDIYKZTD-MRVPVSSYSA-N 216.325 1.885 0 50 BDAA in-vitro O=c1c2[nH]ccc2ncn1C[C@H]1CCCCO1 1857672786 HYJBCBZRLAKQMK-SECBINFHSA-N 233.271 1.294 0 50 BDAA COC(=O)N[C@H]1CCCC[C@H]1NC(=O)OC 12417675 LGAMISDLBPMRFI-OCAPTIKFSA-N 230.264 1.010 0 50 BDAA O=C1Cc2cccc(Br)c2N1 2577881 WSUWXWBRIBGIQT-UHFFFAOYSA-N 212.046 1.944 0 50 BDAA in-vitro CCCNC(=O)Oc1ccc(C=O)cc1 2299912248 ZPJNMQGPNFDNRO-UHFFFAOYSA-N 207.229 1.998 0 50 BDAA CC(=O)Nc1ccc(CN[C@H]2COC[C@@H]2C)cn1 926317967 WXMKHWVYMYUMLF-CABZTGNLSA-N 249.314 1.165 0 50 BDAA Cc1ccc(CNC(=O)NC[C@@H]2CCCN2)cc1 258028439 GKBPGJQVCWISKI-ZDUSSCGKSA-N 247.342 1.546 0 50 BDAA COc1nc(C)cc(NC2(CO)CCC2)n1 309861570 MUMLOPXTCVWHAL-UHFFFAOYSA-N 223.276 1.121 0 50 BDAA Fc1cccnc1CN(C1CCNCC1)C1CC1 2325773155 YAMYDGQWNKBWDU-UHFFFAOYSA-N 249.333 1.937 0 50 BDAA CC(=O)NCCc1c[nH]c2ccc(O)cc12 66104 MVAWJSIDNICKHF-UHFFFAOYSA-N 218.256 1.552 0 50 BDAA endogenous,world O=S(=O)(NC1CCCC1)c1cccs1 241694 ZGQWSZCOYMSXHW-UHFFFAOYSA-N 231.342 1.969 0 50 BDAA C[C@@H]1CNC(=S)N(c2ccccc2)[C@@H]1O 390839 MTLVYJSPEQQYHY-PSASIEDQSA-N 222.313 1.336 0 50 BDAA COc1cc2[nH]c(C(=O)O)c(C=O)c2cc1OC 490994 QVAZMCCSENVCPR-UHFFFAOYSA-N 249.222 1.696 0 50 BDAA biogenic COC(=O)NC(=S)Nc1ccccc1N 2012773 YTGVAKDRFRGYAM-UHFFFAOYSA-N 225.273 1.322 0 50 BDAA Cc1ccc2c(c1)CC[C@@]1(C)C(=O)NN=C21 3106166 CUODKXVGPUDKCJ-CYBMUJFWSA-N 214.268 1.781 0 50 BDAA CC(C)Oc1ccccc1[C@H]1CC(=O)NC1=O 4006334 KNCQLKONDFDEAH-SNVBAGLBSA-N 233.267 1.604 0 50 BDAA CCOC(=O)C(=O)Nc1nnc(C(C)C)s1 4558842 OXUQTIVJUUONHA-UHFFFAOYSA-N 243.288 1.163 0 50 BDAA CCc1nnc2sc(-c3cccnc3)nn12 4665003 MJGIVXUDMMLHJL-UHFFFAOYSA-N 231.284 1.810 0 50 BDAA Cc1nnc(SCC(=O)N2CCCCC2)o1 4834911 IWHUWAFAUFLSHN-UHFFFAOYSA-N 241.316 1.483 0 50 BDAA Cc1c(Cl)cccc1Nc1nc(=O)cn[nH]1 8914355 SCWOCTIXCLXINK-UHFFFAOYSA-N 236.662 1.870 0 50 BDAA COc1ccc(-c2nc(CO)cs2)cn1 67770265 PXUYCMFDJCNFLO-UHFFFAOYSA-N 222.269 1.706 0 50 BDAA CCN(CCn1cccn1)C(=O)c1ccoc1C 67674837 ADSVCSDVJFHWEQ-UHFFFAOYSA-N 247.298 1.947 0 50 BDAA CN1C(=O)N[C@](C)(c2ccccc2)C1=O 39255927 ONMINFICGHKHPM-LLVKDONJSA-N 204.229 1.083 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@@H](C(=O)O)C12CC2 258394750 ZCYJBIBLOQQPLZ-QMMMGPOBSA-N 241.287 1.861 0 50 BDAA COC(=O)[C@H](C)n1cc(Br)cn1 2732141 OQTCOFRTCLKRKC-YFKPBYRVSA-N 233.065 1.380 0 50 BDAA CC(C)(C)OC(=O)N1CC([C@@H](N)C2CCC2)C1 214704624 MQNHIGBPJIWQKX-NSHDSACASA-N 240.347 1.981 0 50 BDAA CC(C)c1ccc(N2C[C@H](C(N)=O)CC2=O)cc1 35655457 UYAIKSCUEOAFSL-LLVKDONJSA-N 246.310 1.648 0 50 BDAA C[C@@H]1CC[C@H](N[C@@H]2CCCCNC2=O)C1 23280897 RLFHTJXOVOJYET-OUAUKWLOSA-N 210.321 1.433 0 50 BDAA C[C@H](NC(=O)c1ccncn1)C(C)(F)F 334633364 DQDDUXMBNNQZDL-LURJTMIESA-N 215.203 1.250 0 50 BDAA O=C(C1CCCC1)N1CCCO[C@@H](CF)C1 335550173 ZKRDIGOMJVOBKG-NSHDSACASA-N 229.295 1.764 0 50 BDAA Cc1cccc(N2CCS(=O)(=O)[C@H](C)C2)n1 158579042 HMSGJTVWQJRKRA-SNVBAGLBSA-N 240.328 1.013 0 50 BDAA COc1ccc(C(=O)c2ccccn2)cn1 43210659 XUHJXLCYFRJBIR-UHFFFAOYSA-N 214.224 1.716 0 50 BDAA CC(C)(C)OC(=O)N1CCC2(CNC2)C1 42750235 BGUYAMZPJMTFRU-UHFFFAOYSA-N 212.293 1.217 0 50 BDAA COC(=O)[C@@H]1CC[C@H](Cc2ccccc2)[C@@H]1O 43214848 YVWLPSUNFNAMMJ-UPJWGTAASA-N 234.295 1.789 0 50 BDAA CCOC(=O)c1ccccc1N1CCN(C)CC1 44200462 WORWGENGMZRIEU-UHFFFAOYSA-N 248.326 1.615 0 50 BDAA CC(C)(C)OC(=O)NC1(CN)CC(F)C1 95743312 DYSWSFKAIZTAJQ-UHFFFAOYSA-N 218.272 1.341 0 50 BDAA CCc1cnc(N(C)C[C@H]2CCCCN2C)nc1 95371152 NMTKZSVNHXYJAV-CYBMUJFWSA-N 248.374 1.960 0 50 BDAA COc1c[nH]nc1C(=O)NC1C(C)(C)C1(C)C 2325791554 OYRGEGBIAIWZCE-UHFFFAOYSA-N 237.303 1.583 0 50 BDAA Nc1nc(-c2ncnn2CC(F)(F)F)cs1 827597876 ZSXJKBGLKJEFSX-UHFFFAOYSA-N 249.221 1.546 0 50 BDAA C=CC(=O)N1CCC[C@H](c2ccnn2C)C1 863971221 JUVORNOORYXBFX-JTQLQIEISA-N 219.288 1.312 0 50 BDAA CNC(=O)C1(c2cccnc2)CC(F)(F)C1 1875300984 YUNXFRYKOARGED-UHFFFAOYSA-N 226.226 1.495 0 50 BDAA CN1CCN(CCCc2ccccc2)CCC1=O 14957949 XMDVRTFYSMTKKX-UHFFFAOYSA-N 246.354 1.783 0 50 BDAA O[C@@H]1C[C@@H]2CC[C@H](C1)N2c1ncnc2cc[nH]c12 1772807436 WLEQSZZJMSPSRM-MYJAWHEDSA-N 244.298 1.450 0 50 BDAA O=c1[nH]ccc2oc(Br)cc12 82371302 PBYOWGCHBSVJHX-UHFFFAOYSA-N 214.018 1.884 0 50 BDAA in-vitro CC/C=C/CCn1cnn2cccc2c1=O 408525208 PGQDRACZTMCJAM-ONEGZZNKSA-N 217.272 1.852 0 50 BDAA C[C@@H]1CN(C(=O)[C@]2(F)CCNC2)c2ccccc21 408519313 UAEQALDQGIHDHN-YGRLFVJLSA-N 248.301 1.838 0 50 BDAA CC[C@@H](N)c1ccc(S(C)(=O)=O)cc1 39315688 ZIZSARFJVCTMPK-SNVBAGLBSA-N 213.302 1.500 0 50 BDAA in-vitro CCn1cc(OCc2ncc(C)o2)cn1 170618011 WDBGCDZIHVAEQR-UHFFFAOYSA-N 207.233 1.778 0 50 BDAA CC(C)(CNC(N)=O)N1CCc2ccccc2C1 170621957 SVSAFHXBZCEOLW-UHFFFAOYSA-N 247.342 1.492 0 50 BDAA COC(=O)c1ccc(NC2CC2)c(N)c1 41046115 NDUMYKHASAAPMO-UHFFFAOYSA-N 206.245 1.630 0 50 BDAA in-vitro Cc1[nH]c(=O)c(C(N)=O)cc1-c1ccccc1 197072019 WWMPCIBKFBLKBK-UHFFFAOYSA-N 228.251 1.449 0 50 BDAA Nc1cnc(-c2ccccc2CO)cn1 71278894 VOMPGNZXIQBMOZ-UHFFFAOYSA-N 201.229 1.218 0 50 BDAA Cc1c(NC(=O)[C@H](C)N2CCCC2)cnn1C 1180575331 BLVVGRVRLFUAIJ-JTQLQIEISA-N 236.319 1.151 0 50 BDAA c1cn([C@@H]2CCSC2)c(-c2cnc[nH]2)n1 1875244050 KIZHUJNMSXAXBH-MRVPVSSYSA-N 220.301 1.951 0 50 BDAA C[C@H](n1ccnc1-c1ncc[nH]1)C1(O)CC1 1875247710 PBQPMCXVENBDEU-QMMMGPOBSA-N 218.260 1.359 0 50 BDAA CC(C)C(=O)NC[C@H](O)c1ccccc1 405592 KLCAJTTZKVEUQX-NSHDSACASA-N 207.273 1.492 0 50 BDAA Cc1cc(C(=O)Nc2cncc(F)c2)no1 336344760 KBLSATLLUUYJNZ-UHFFFAOYSA-N 221.191 1.769 0 50 BDAA Cc1cc(O)ccc1C(=O)N1CCC[C@@H]1CO 153962978 NZHNUTVBQANESB-SNVBAGLBSA-N 235.283 1.298 0 50 BDAA CCOC(=O)Cc1cc(OC)cc(OC)c1 36467627 LPMABDMACJOZAT-UHFFFAOYSA-N 224.256 1.809 0 50 BDAA in-vitro COC(=O)C(=O)c1c[nH]c2ccc(F)cc12 12417275 YMYPFEWHMRWVDP-UHFFFAOYSA-N 221.187 1.663 0 50 BDAA CNS(=O)(=O)c1cc(C)c(Cl)cc1C 13948969 ZEIMJFZDEMSKEY-UHFFFAOYSA-N 233.720 1.865 0 50 BDAA CCOC(=O)c1ccc(OC)cc1OC 35101613 HITNTFQLHYWLDI-UHFFFAOYSA-N 210.229 1.881 0 50 BDAA in-vitro CCNc1cc(CNC(=O)N2CCCC2)ccn1 905153797 RTAPUGLNGSLCDV-UHFFFAOYSA-N 248.330 1.819 0 50 BDAA C[C@H]1OCC[C@@H]1OC(=O)C1SCCCS1 842340965 VJSAPGNKCMMJCC-SFYZADRCSA-N 248.369 1.903 0 50 BDAA CCCN1CC[C@H](Nc2nccnc2OC)C1 686294567 UOLVNNLJQIYXHS-JTQLQIEISA-N 236.319 1.381 0 50 BDAA Cn1cc(C(=O)NCc2ccc(F)cc2)cn1 1420913 LUMLVGCVUNDLJG-UHFFFAOYSA-N 233.246 1.489 0 50 BDAA C=CC(=O)NCc1cc(OC)cc(OC)c1 2069391570 NTUMTSLHQMKZEF-UHFFFAOYSA-N 221.256 1.506 0 50 BDAA Nc1c[nH]nc1[C@@H]1CCN(C(=O)C2CCC2)C1 864380126 UQBIRIBIUWZNNM-SECBINFHSA-N 234.303 1.108 0 50 BDAA CN[C@@H]1CCc2[nH]c3ccc(C(N)=O)cc3c2C1 18635 XPSQPHWEGNHMSK-SECBINFHSA-N 243.310 1.344 0 50 BDAA fda CCC(CC)NC(=O)N1CCOCC1 285381 VUMZYFZHVOKKDA-UHFFFAOYSA-N 200.282 1.217 0 50 BDAA CS(=O)(=O)Nc1ccccc1Cl 343798 SHUVGAXCIRHIEM-UHFFFAOYSA-N 205.666 1.712 0 50 BDAA CCOC(=O)COc1cnc2ccccc2n1 406071 YPFVSBHRQLJLBC-UHFFFAOYSA-N 232.239 1.572 0 50 BDAA COCC(=O)Nc1ccc(OC)cc1OC 458177 QNGPMUUHPQSAOZ-UHFFFAOYSA-N 225.244 1.289 0 50 BDAA CCOP(=O)(CCC(=O)OC)OCC 1708973 TXMSAFGVEZUMPX-UHFFFAOYSA-N 224.193 1.816 0 50 BDAA Fc1ccccc1-c1nn2cnnc2s1 2341628 VJAKAAWCOOCSPU-UHFFFAOYSA-N 220.232 1.992 0 50 BDAA Cc1nnnn1Cc1ccc(Cl)cc1F 225435535 ZWNRFFUBXBLAEL-UHFFFAOYSA-N 226.642 1.822 0 50 BDAA CN(C)CCN(C)C[C@@H]1C[C@H]2C=C[C@H]1C2 100418478 GHRVLKSXCNMHCF-AVGNSLFASA-N 208.349 1.692 0 50 BDAA O=C(N[C@H]1CCOC1)c1ccc2ccccc2n1 179043877 FQGILSJTYXXLAH-NSHDSACASA-N 242.278 1.754 0 50 BDAA CCN1CCN(C(=O)N(CC)CC)CC1 4857775 XUNDQVLWZKKRHN-UHFFFAOYSA-N 213.325 1.086 0 50 BDAA O=c1[nH]c(-c2ccc(F)cc2)nc2c1CCNC2 72221333 IHPPKZOLQWCFCD-UHFFFAOYSA-N 245.257 1.222 0 50 BDAA COC(=O)[C@@H](N)Cc1cc(F)cc(F)c1 34027695 NSKNSUFLKKGHKU-VIFPVBQESA-N 215.199 1.008 0 50 BDAA CN[C@@H](CN1CCN(C)CC1)c1ccccc1 22913543 KFLLDKIXAMGZLH-AWEZNQCLSA-N 233.359 1.195 0 50 BDAA C[C@@H](O)c1ccc(-c2cn(CC(=O)O)nn2)cc1 216078730 ZMNDMFYGHUBPTE-MRVPVSSYSA-N 247.254 1.083 0 50 BDAA CC(C)(C)OC(=O)NC[C@@H]1C[C@H]1CN 257835849 IQRRHMJDTILEKX-YUMQZZPRSA-N 200.282 1.106 0 50 BDAA Cc1nc2c(c(C)c1C(=O)O)C(=O)CCC2 215677765 UZBNBIQLUZHLHG-UHFFFAOYSA-N 219.240 1.916 0 50 BDAA O=C(Nc1cc(F)ccc1O)c1cc[nH]n1 174884135 WJHAVICDHBXTCF-UHFFFAOYSA-N 221.191 1.507 0 50 BDAA O=c1[nH]ccn2nc(-c3ccncc3)cc12 71289307 JZAZHDXYDCRFSX-UHFFFAOYSA-N 212.212 1.085 0 50 BDAA COCCn1cnc2ccc(OC)cc2c1=O 32586967 MLEJDOHIRBMTHT-UHFFFAOYSA-N 234.255 1.052 0 50 BDAA CCn1ncnc1CN1CCC[C@@](C)(F)C1 336275201 CPAJVFZGAVVWIR-LLVKDONJSA-N 226.299 1.622 0 50 BDAA O=C([C@H]1C[C@]12CCNC2)N1CCC2(CCC2)C1 336596948 CYFUAPKBLYCFLB-RISCZKNCSA-N 234.343 1.389 0 50 BDAA NC(=O)c1cc(OC(F)(F)F)ccc1N 86033230 BMGFVNIOBSJOEC-UHFFFAOYSA-N 220.150 1.266 0 50 BDAA Cc1csc([C@H](C)NC(=O)c2nc[nH]n2)n1 87444670 CSBGUCYSJNZQKE-LURJTMIESA-N 237.288 1.061 0 50 BDAA COC(=O)[C@@H]1CNCC12CCCCCC2 229208761 UTNFRNDOQUWNJU-JTQLQIEISA-N 211.305 1.719 0 50 BDAA CC(C)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 225385686 CCGKCUKWRHWJSR-AXTSPUMRSA-N 205.257 1.202 0 50 BDAA COC(=O)NCCCCN1CCCCC1 96027371 DRZNASKNMJMONT-UHFFFAOYSA-N 214.309 1.609 0 50 BDAA CS(=O)(=O)Cc1ccc(-c2cccnc2)nc1 97675412 SPPXNCQIFBEJBZ-UHFFFAOYSA-N 248.307 1.688 0 50 BDAA O=C1[C@@H]2[C@@H]3C(=O)[C@H]4[C@H]5[C@@H]6[C@H]([C@H]1[C@H]1C=C[C@@H]4[C@H]61)[C@@H]2[C@@H]53 247716981 OAKLDALJSOSMRF-NFAFKINOSA-N 238.286 1.170 0 50 BDAA CC(C)n1cnnc1[C@H](C)NC(=O)c1cc[nH]c1 822280876 BFSFFSSMBCQMDQ-VIFPVBQESA-N 247.302 1.678 0 50 BDAA Cc1nc(C(=O)N[C@@H](C)c2ncn[nH]2)cs1 65393619 KUDPLHSVKMIBIL-YFKPBYRVSA-N 237.288 1.061 0 50 BDAA NC(=O)Cc1csc(-c2ccco2)n1 37389941 UFGFDBFEPNOWMT-UHFFFAOYSA-N 208.242 1.431 0 50 BDAA in-vitro CN(C)C/C=C/C(=O)N1CCc2ncccc2C1 1775988406 JWTMZRDRBNCADM-GQCTYLIASA-N 245.326 1.084 0 50 BDAA Cc1noc([C@@H]2CCN(c3ccc(F)cn3)C2)n1 408454768 BWBAUNWTUZYHAE-SECBINFHSA-N 248.261 1.906 0 50 BDAA CC(C)(C)OC(=O)N1[C@H]2CC[C@H]1[C@@H](C(=O)O)C2 100076533 XRDRXGVDCVQVPV-CIUDSAMLSA-N 241.287 1.859 0 50 BDAA in-vitro Cc1nc(C)n(C[C@H](O)CC2CCCC2)n1 188645356 OLPUXGNZTNHQEF-GFCCVEGCSA-N 223.320 1.836 0 50 BDAA Cc1cnc(C)c(NCC[C@@H](O)C(C)C)n1 195563853 NXFKPTIMOKNLMG-LLVKDONJSA-N 223.320 1.912 0 50 BDAA C[C@@H](NC(=O)OC(C)(C)C)C(=O)NC1CC1 19414577 IVUSXTHESPUYLX-SSDOTTSWSA-N 228.292 1.178 0 50 BDAA C=CC(=O)NCc1ccc(N(C)C(C)=O)cc1 1262556565 UJLRQSXCKBXXFJ-UHFFFAOYSA-N 232.283 1.472 0 50 BDAA C[C@H](Cn1ccnc1-c1ncc[nH]1)N1CCCC1 1875249903 JDEDJXIXLUDQNT-LLVKDONJSA-N 245.330 1.758 0 50 BDAA O=S1(=O)C=C[C@H](Nc2ccccc2)C1 3864418 LBFHMWULQVSCQO-JTQLQIEISA-N 209.270 1.409 0 50 BDAA in-vitro N[C@H](C(=O)O)c1cccc(C(F)(F)F)c1 4202402 SRHNOGZIXICHOU-ZETCQYMHSA-N 219.162 1.790 0 50 BDAA biogenic,in-vitro Cc1[nH]ccc1C(=O)N1CCO[C@@H](CF)C1 335200284 UFFWTMYSPLGWMN-VIFPVBQESA-N 226.251 1.134 0 50 BDAA O=C(O)Cc1ncc2ccc(C(F)(F)F)cn12 258189983 HYLFZMMFIKKPSB-UHFFFAOYSA-N 244.172 1.980 0 50 BDAA c1ccc2c(c1)CCOC21CCNCC1 34496192 SKFZSJIOAVSXCU-UHFFFAOYSA-N 203.285 1.838 0 50 BDAA in-vitro NC(=O)c1csc(-c2cccs2)n1 19884037 SRPAVFMIHCWDQL-UHFFFAOYSA-N 210.283 1.971 0 50 BDAA CCOC(=O)[C@H]1CS[C@H]([C@@H]2CC=CCC2)N1 169677057 JSJMOWNYJADTCQ-GMTAPVOTSA-N 241.356 1.937 0 50 BDAA CCOC(=O)c1c[nH]c(C(=O)OCC)c1C 333145 KJPYNVNXXUELAB-UHFFFAOYSA-N 225.244 1.677 0 50 BDAA in-vitro CCC[C@@H]1C[C@H]1NC(=O)Nc1cnns1 252496515 PKFQAZSMQNKIBN-RNFRBKRXSA-N 226.305 1.848 0 50 BDAA COCc1cccc(C(=O)N2CCNC[C@@H]2C)c1 125804147 IXDVUAQEEGJVHO-NSHDSACASA-N 248.326 1.267 0 50 BDAA CC1(C)C[C@@H]1C(=O)N1CC[C@@](F)(C(=O)O)C1 261576041 KBGTYKXKBOTWRH-HQJQHLMTSA-N 229.251 1.058 0 50 BDAA O=C(c1ccncc1)N1CCC(F)(F)C1 335669067 HFVXHKGUQUOSME-UHFFFAOYSA-N 212.199 1.563 0 50 BDAA COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1C[C@@H]1C 653645832 JZXKKULUWCHUGM-IONNQARKSA-N 249.266 1.988 0 50 BDAA O=C1c2cc(Cl)ccc2O[C@H]2CCON12 2011672 XWXVKXXKKLBDDJ-VIFPVBQESA-N 225.631 1.836 0 50 BDAA in-man COc1cccc([C@H]2N[C@H](C(=O)O)CS2)c1 40417 TVACMXQCMBZPME-UWVGGRQHSA-N 239.296 1.483 0 50 BDAA COc1ccc2oc(=O)c(C(=O)N(C)C)cc2c1 72417 RTYRXGWCQZXTIN-UHFFFAOYSA-N 247.250 1.503 0 50 BDAA OC1CCN(Cc2ccc(F)cc2)CC1 240508 YNRBHCDZXIHQNR-UHFFFAOYSA-N 209.264 1.782 0 50 BDAA CC(=O)NC(NC(C)=O)c1ccc(F)cc1 284025 RWLGNHLTOJAVFD-UHFFFAOYSA-N 224.235 1.097 0 50 BDAA S=C(c1cccnc1)N1CCOCC1 319064 WOAVLRJNLFBESA-UHFFFAOYSA-N 208.286 1.089 0 50 BDAA CNC(=O)c1cc(OC)c(OC)c(OC)c1 336923 KGCVQLXXCMENQK-UHFFFAOYSA-N 225.244 1.072 0 50 BDAA O=C(O)[C@@H]1CCC(=O)N1Cc1ccsc1 395917 RBMSPRRZUJPNBS-QMMMGPOBSA-N 225.269 1.324 0 50 BDAA Nc1nccc(-c2ccc3c(c2)OCO3)n1 1390252 TYPNCFKVEIHZOY-UHFFFAOYSA-N 215.212 1.455 0 50 BDAA Cc1ccc(N)c([C@@H]2COC(=O)C2=N)c1 4649581 SJOAGRYXRIHBKI-QMMMGPOBSA-N 204.229 1.237 0 50 BDAA OCC1[C@H]2CN(Cc3ccccc3)C[C@H]12 100526242 NMJRXNUMGKZPHG-RYUDHWBXSA-N 203.285 1.357 0 50 BDAA Cc1ccccc1SCC(=O)Nn1cnnc1 67871483 ADCWYSCBCXDJKP-UHFFFAOYSA-N 248.311 1.449 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@H]2NCC[C@H]21 22016007 RVRRDUVETGVTPA-RKDXNWHRSA-N 212.293 1.358 0 50 BDAA CC(C)CN1C(=O)[C@H]2CCCN2C1=S 2788744 ZOMUGYYCTSPQBT-MRVPVSSYSA-N 212.318 1.234 0 50 BDAA CC(C)(C)OC(=O)N[C@H]1C=CCC[C@H]1C(=O)O 32099067 QWRRLPZJKAWOFL-BDAKNGLRSA-N 241.287 1.931 0 50 BDAA Cn1nc(C(=O)O)c2c1CCC(F)(F)C2 258517429 PBHHNEREAPBUCX-UHFFFAOYSA-N 216.187 1.242 0 50 BDAA CC(C)(C)OC(=O)N1CC=CC[C@H]1C(=O)O 34310312 SSYLTDCVONDKNS-QMMMGPOBSA-N 227.260 1.637 0 50 BDAA Cc1nc(O)n2nc(C)c(Br)c2n1 71864331 MDVCSXPJUPEDCB-UHFFFAOYSA-N 243.064 1.209 0 50 BDAA Cc1c(C(=O)O)cccc1S(C)(=O)=O 42684407 WMALKKDIJHZYRM-UHFFFAOYSA-N 214.242 1.097 0 50 BDAA in-vitro Cc1ocnc1C(=O)N1CCCC[C@@H]1C(=O)O 128579946 QOULEQLHUMBNOO-MRVPVSSYSA-N 238.243 1.062 0 50 BDAA C[C@H]1CCN(C(=O)CN)[C@@H]1c1cccc(F)c1 237604675 RVHOEYMLUPTPRB-ZANVPECISA-N 236.290 1.694 0 50 BDAA O=C(NC1(CF)CCC1)c1cc(F)c[nH]1 335540288 BVPLWPVOAWZQTM-UHFFFAOYSA-N 214.215 1.776 0 50 BDAA O=C(NCCc1ccccc1)N1CC(F)C1 335994001 AADFJCFRCBYUOZ-UHFFFAOYSA-N 222.263 1.592 0 50 BDAA Cn1nncc1COc1cc(F)cc(F)c1 336008994 MUGCDZTYQNGFSH-UHFFFAOYSA-N 225.198 1.672 0 50 BDAA CC(=O)[C@@](C)(O)CN1CCC[C@@](C)(F)C1 336266720 IIJAEIVUBRINEK-MNOVXSKESA-N 217.284 1.150 0 50 BDAA Cc1cnc(C(=O)N2C[C@H]3CCC[C@@H]32)cn1 336609752 MLLYLHJPPNMNIO-KOLCDFICSA-N 217.272 1.410 0 50 BDAA C[C@H](Nc1ncccn1)c1nnc2n1CCCC2 131193857 WGVBOIDJKUQTPH-VIFPVBQESA-N 244.302 1.578 0 50 BDAA NC(=O)c1cccnc1N[C@@H]1CCSC1 32590249 XCKPGQMEWXEVIQ-SSDOTTSWSA-N 223.301 1.098 0 50 BDAA O=C(O)[C@@H]1CCC[C@H](Br)C1=O 139202273 AUQWJFMEDWJXNT-UHNVWZDZSA-N 221.050 1.204 0 50 BDAA CCOC(=O)c1cc(C(F)(F)F)c[nH]c1=O 138689475 YGZGAFUJZTXGDC-UHFFFAOYSA-N 235.161 1.570 0 50 BDAA COc1cc(O)c(C=O)c(Br)c1 224680220 WZYSSGJTZNNOMX-UHFFFAOYSA-N 231.045 1.976 0 50 BDAA CCc1ccc2ncn([C@@H](C)C(N)=O)c(=O)c2c1 43144622 KVCAUAKZCPBAAO-QMMMGPOBSA-N 245.282 1.005 0 50 BDAA Cn1ccnc1-c1ccc(-c2cccnc2)nn1 426658452 PHNUXCJDLCCVKP-UHFFFAOYSA-N 237.266 1.939 0 50 BDAA COc1cccn(CCCn2ccnc2C)c1=O 95521065 YVXZPYQCFSMRKA-UHFFFAOYSA-N 247.298 1.452 0 50 BDAA Cc1ncc(C(=O)N(C)Cc2ccoc2)c(C)n1 97594751 FSHGEXZIEMZXKQ-UHFFFAOYSA-N 245.282 1.959 0 50 BDAA CCn1cnc(C(=O)Nc2c(C)cnn2CC)c1 618445092 JRERZBXRJIEARO-UHFFFAOYSA-N 247.302 1.680 0 50 BDAA C[C@@H]1CN(c2ccncc2F)C[C@@]1(O)C1CC1 91987415 HARBJFMQPNIWHE-RNCFNFMXSA-N 236.290 1.818 0 50 BDAA CC(C)NC[C@@H](O)C[S@@](=O)c1ccccc1 96027600 ZLIQXOGPWGCZES-BZNIZROVSA-N 241.356 1.153 0 50 BDAA CCNC(=O)N(C)[C@@H]1CCN(CC)C[C@H]1C 246091498 VEZMAIZBAWLWCC-GHMZBOCLSA-N 227.352 1.378 0 50 BDAA COC(=O)c1cc2c(C(=O)OC)n[nH]c2cc1C 250914386 IENUJCRRILKSAA-UHFFFAOYSA-N 248.238 1.445 0 50 BDAA O=C1C[C@@H]2[C@@H]3CC(=O)[C@@H]4[C@@H]5CC[C@@H]6[C@@H]1[C@@H]2[C@@H]([C@H]65)[C@@H]34 257358907 XDSGHOMNGGGLTA-QPCRORFCSA-N 242.318 1.929 0 50 BDAA COC(=O)Cc1cc(OC)c(F)cc1F 260054801 IMCGQHXJGFGNIP-UHFFFAOYSA-N 216.183 1.689 0 50 BDAA C[C@H]1CCCN(C2CC(C(=O)O)C2)[C@H]1C 725377228 KSDNRIRRIHVLPS-SAAXCQNUSA-N 211.305 1.970 0 50 BDAA C=CC(=O)NC[C@H]1CC12CCSCC2 863970659 RJVDKPQYAFGRAO-SECBINFHSA-N 211.330 1.822 0 50 BDAA Cc1ccc2n[nH]cc2c1[C@H]1CCNC[C@@H]1N 757213848 RHBKAVMFHZSMQX-ONGXEEELSA-N 230.315 1.276 0 50 BDAA C=CC(=O)N1CC[C@@H](n2cc(C)cn2)C1 952884436 FIKMRMPVAAZOSE-SNVBAGLBSA-N 205.261 1.151 0 50 BDAA O=C1CC[C@H](C(F)(F)C(F)(F)F)CN1 1775955458 VXSZJVWBUKZYDH-BYPYZUCNSA-N 217.137 1.710 0 50 BDAA C=CC(=O)Nc1ccc2c(c1)SCC(=O)N2 1776003102 ABNHFVQOQMDVSW-UHFFFAOYSA-N 234.280 1.855 0 50 BDAA O=C(OCc1ccccc1)[C@@H]1CCCNC1 39644662 DMFIILJDODEYHQ-GFCCVEGCSA-N 219.284 1.729 0 50 BDAA in-vitro CO[C@]1(C(=O)Nc2ncc(C)s2)CCOC1 276515144 ULDSTGWQDGBMOA-SNVBAGLBSA-N 242.300 1.196 0 50 BDAA OC[C@@]1(O)CCCN(c2ncccc2Cl)C1 72430742 XRFWPSFHKWDFAS-LLVKDONJSA-N 242.706 1.059 0 50 BDAA CCS[C@@H]1CCCC[C@@H]1NCC(=O)OC 190059269 WCHLRMQGNDAXFA-VHSXEESVSA-N 231.361 1.813 0 50 BDAA COC[C@H]1CN(c2ccncc2C)CCO1 192623744 OAKSITFKFRYUGY-LLVKDONJSA-N 222.288 1.242 0 50 BDAA CCOC(=O)CN(C(C)=O)C(C)(C)C 193827206 GZVOGCHCCCVSHM-UHFFFAOYSA-N 201.266 1.197 0 50 BDAA CCC[C@H](C(=O)O)n1ccc(NC(C)=O)n1 659187082 DLQQPDADQABRDT-MRVPVSSYSA-N 225.248 1.267 0 50 BDAA N=C1NC(=O)/C(=C/c2cccc(F)c2)S1 975632 LVXWMVHIKQNFFL-YVMONPNESA-N 222.244 1.964 0 50 BDAA CCc1cc(NCCCOC(C)C)ncn1 381492562 YRKRKWUYGSIDEA-UHFFFAOYSA-N 223.320 2.266 0 50 BDAA CCNc1nc(C(=O)NC2CC2)cs1 267052883 KCPLSCYBTMSSOJ-UHFFFAOYSA-N 211.290 1.467 0 50 BDAA COc1cc(CCCO)cc(OC)c1OC 19729358 IBRWTCISGCXHQZ-UHFFFAOYSA-N 226.272 1.637 0 50 BDAA CN(C)C(=O)[C@H]1CC[C@](C)(C(=O)O)C1(C)C 11919770 RCADQIRMKGJSHI-PRHODGIISA-N 227.304 1.602 0 50 BDAA in-vitro CC(C)[C@H]1OCC[C@@H]1CNC(=O)c1cn[nH]c1 267450379 PJOSVPONUVGXJL-MWLCHTKSSA-N 237.303 1.201 0 50 BDAA Cc1cccc(CN2CC[C@H](C(=O)O)[C@H](O)C2)c1 1704329711 BOMDJPXQMGMIBU-QWHCGFSZSA-N 249.310 1.262 0 50 BDAA CSCC(=O)Nc1nc(C(C)=O)c(C)s1 824881627 ZOSAILSSMKPLGL-UHFFFAOYSA-N 244.341 1.956 0 50 BDAA Cc1cc(=NCC2(CO)CC3(CCC3)C2)[nH]cn1 333397579 DYNFQCSOLZYMIO-UHFFFAOYSA-N 247.342 1.562 0 50 BDAA OC1([C@H]2CCCCN2C[C@H]2CCCCO2)CC1 335157471 NULDEVOHDJCRAV-CHWSQXEVSA-N 239.359 1.935 0 50 BDAA Cn1cnc2c(cnn2-c2ccccc2)c1=O 93340 WBGGUOUTFBULGO-UHFFFAOYSA-N 226.239 1.119 0 50 BDAA Cn1cnc2nc(-c3ccncc3)ncc21 2100540778 PFDDAXMZURJQGQ-UHFFFAOYSA-N 211.228 1.425 0 50 BDAA CCOc1ccc(OCC(=O)NC(C)C)cc1 147149 UNGPJLSAJPHRSV-UHFFFAOYSA-N 237.299 1.989 0 50 BDAA O[C@@H]1CCCN(Cc2cccc(F)c2)C1 239375 UDDMCBUEJDPBKF-GFCCVEGCSA-N 209.264 1.782 0 50 BDAA O=C(c1ccco1)n1nnc2ccccc21 294683 AFORMRZDGRLVBW-UHFFFAOYSA-N 213.196 1.713 0 50 BDAA COc1ccc(O[C@H](C)C(=O)NC(C)C)cc1 514397 WDUBUWWGEBOUIV-SNVBAGLBSA-N 237.299 1.987 0 50 BDAA O=C(NCCc1ccc(F)cc1)[C@H]1CCCO1 617488 SHFUGNOJFQLWKW-GFCCVEGCSA-N 237.274 1.663 0 50 BDAA CNC(=O)c1nc(-c2cccc(C)c2)no1 6742928 PFJRNHZWLBZOFA-UHFFFAOYSA-N 217.228 1.405 0 50 BDAA CC(C)c1noc(CNC(=O)c2ccon2)n1 20598779 VKTDSOIHILWUMR-UHFFFAOYSA-N 236.231 1.111 0 50 BDAA O=C(O)[C@@H]1[C@H]2C=C[C@@H]([C@@H]3CC[C@@H]23)[C@H]1C(=O)O 104110731 PWUOHXABKPBCCJ-NRNPDCPVSA-N 222.240 1.230 0 50 BDAA COC(=O)c1nc(-c2ccccc2)no1 8729733 PTGDVOKVOUFRCP-UHFFFAOYSA-N 204.185 1.523 0 50 BDAA in-vitro CCc1cc(C(=O)N[C@@H](C)c2ncc(C)o2)n[nH]1 330716787 UUGIKUPWFWPMQZ-QMMMGPOBSA-N 248.286 1.760 0 50 BDAA NCCOCc1ccc(-c2cc[nH]n2)cc1 67920060 ACBGPLTUZVLUPN-UHFFFAOYSA-N 217.272 1.552 0 50 BDAA CN(CC(F)(F)F)C(=O)CC1CCNCC1 37995979 JGQPOKPYLVUGLX-UHFFFAOYSA-N 238.253 1.397 0 50 BDAA COc1cc(N2C[C@H]3CCC[C@@H](C3)C2)nc(N)n1 305917568 HBTKIXCRBPJAQN-UWVGGRQHSA-N 248.330 1.694 0 50 BDAA COc1cccc2[nH]cc(C[C@H](N)C(=O)O)c12 34409357 VYXPKRIKQJEAOO-QMMMGPOBSA-N 234.255 1.131 0 50 BDAA in-vitro c1ccc2nc(N3CCOCC3)cnc2c1 3016356 GPKFGQYQTYQRCP-UHFFFAOYSA-N 215.256 1.466 0 50 BDAA CO[C@@H]1CNCC[C@@]1(OC)c1ccccc1 149583310 RCPPGUKNCDHRQS-CHWSQXEVSA-N 221.300 1.537 0 50 BDAA c1ccc(OCCNC2=NCCC2)cc1 79458694 QCPDNGVQJSGSOM-UHFFFAOYSA-N 204.273 1.847 0 50 BDAA N[C@@H](CC[C@H]1CCOC1)c1cccnc1 238568683 BKKVZXYNKXDYFM-JQWIXIFHSA-N 206.289 1.898 0 50 BDAA C[C@@H]1CCN(Cc2cnc[nH]2)CC1(F)F 336412046 UANXMEZTVRNSRV-MRVPVSSYSA-N 215.247 1.887 0 50 BDAA NC(=O)[C@@H]1CCCN(C[C@@H]2CC=CCC2)C1 229476957 CJILWIFEBKFTJW-VXGBXAGGSA-N 222.332 1.540 0 50 BDAA O=c1c2cccnc2ccn1Cc1ccncc1 95390345 BRZZANCKSXGVNP-UHFFFAOYSA-N 237.262 1.840 0 50 BDAA O=C(O)[C@@H]1[C@H]2C[C@@H]3C4C2C2C4[C@H](C[C@H]21)[C@H]3C(=O)O 257357168 MLCKZXZLBVXZET-FZXQHQSYSA-N 248.278 1.166 0 50 BDAA O=C(O)c1nc2cccnc2n1C1CCOCC1 255186999 ANPIPZULMYTQHC-UHFFFAOYSA-N 247.254 1.481 0 50 BDAA CSCC(=O)NC[C@@H]1CCN(C(C)(C)C)C1 534581819 UXZQAOIBKOSSRV-JTQLQIEISA-N 244.404 1.586 0 50 BDAA CCOC(=O)Cc1cnnc2ccccc12 261232695 UNNFOANZYSMMFH-UHFFFAOYSA-N 216.240 1.735 0 50 BDAA CCOc1cc(F)c(F)c(F)c1CO 575419705 NXGYHNQMWRHWQV-UHFFFAOYSA-N 206.163 1.995 0 50 BDAA Cc1cc2c[nH]nc2cc1[C@@H]1NC[C@@H](N)C[C@@H]1C 757209073 FOMAYWCETVDHGL-NURSFMCSSA-N 244.342 1.869 0 50 BDAA COc1ccnc2nc(C(OC)OC)ccc12 66054250 WEHZBTFPFYOFNM-UHFFFAOYSA-N 234.255 1.930 0 50 BDAA in-vitro COc1cc2c(cc1OC)CC(C)(C(=O)O)C2 1875358229 NUXVGGRWOMVPGH-UHFFFAOYSA-N 236.267 1.893 0 50 BDAA O=c1[nH]ncc2cc(Br)ccc12 44564196 QMONLZVJOOMKRW-UHFFFAOYSA-N 225.045 1.686 0 50 BDAA in-vitro Cc1nnc([C@@H](C)OC(=O)C2CCOCC2)o1 1318138136 GKTAFNRHVCJKNP-SSDOTTSWSA-N 240.259 1.409 0 50 BDAA C=CC(=O)NCC1(CC(=O)NC)CCCCC1 1776007233 CDZPFICGIWYMQI-UHFFFAOYSA-N 238.331 1.375 0 50 BDAA C=CC(=O)NC[C@]1(O)CCc2ccccc2C1 1776003315 ITKQAAWYHCMCSH-AWEZNQCLSA-N 231.295 1.209 0 50 BDAA COc1ccccc1CN1CCCN(C)CC1 19537167 MKXBYGLHOQIADP-UHFFFAOYSA-N 234.343 1.833 0 50 BDAA NC[C@@H](Nc1cnccn1)C1CCCCC1 168673188 NZFPAWPFWDZCHO-LLVKDONJSA-N 220.320 1.796 0 50 BDAA COCCCCNC(=O)c1snnc1C 170606237 VTIMNUKCRIBQDA-UHFFFAOYSA-N 229.305 1.003 0 50 BDAA Cc1noc(C)c1CC(=O)Nc1cnns1 191281388 DOUFCVQFLBHZRU-UHFFFAOYSA-N 238.272 1.324 0 50 BDAA CCCN1C[C@H](Nc2ncccc2F)CC1=O 1506404174 SDOXFQUHWQWJSF-SECBINFHSA-N 237.278 1.644 0 50 BDAA Cc1nc(N2CC(=O)N[C@H](C)C2)ccc1Cl 1506422753 UMBZSVCREADZFQ-SSDOTTSWSA-N 239.706 1.368 0 50 BDAA COc1cccc(-c2[nH]ncc2C(=O)O)c1 8700075 VVUVPSNFYCNORL-UHFFFAOYSA-N 218.212 1.784 0 50 BDAA in-vitro N[C@@H]1CCN(C(=O)[C@@H]2C[C@@H]2c2cccc(F)c2)C1 237918495 MNCQTIITVDGPOL-JHJVBQTASA-N 248.301 1.489 0 50 BDAA O=Cc1cc(Br)ncc1F 30677671 DDLSIOQASXKYHW-UHFFFAOYSA-N 203.998 1.796 0 50 BDAA in-vitro C[C@@H](C(=O)O)S(=O)(=O)c1ccc(F)cc1 20223615 MONMTZLCRRBKIN-LURJTMIESA-N 232.232 1.073 0 50 BDAA in-vitro Cc1ccsc1CNc1nnnn1C 16527361 DXXJTCDFKHJVBB-UHFFFAOYSA-N 209.278 1.192 0 50 BDAA CC(=O)O[C@H]1C[C@H]2C(=O)C[C@@]1(C)C2(C)C 169290495 LJJDMLPORNJBCT-PTOFAABTSA-N 210.273 1.943 0 50 BDAA CCOC(=O)/C=C1\C(=O)Nc2ccccc21 1510442 DBCJWPPQXWNERC-CLFYSBASSA-N 217.224 1.585 0 50 BDAA CCn1nccc1[C@@H](C)NCc1c[nH]nc1C 1857529371 WWKSLRUFHHWZFR-SNVBAGLBSA-N 233.319 1.785 0 50 BDAA O=C(O)c1cccc(NC(=O)C2CC2)c1 268035 KOKPIRATDLRXGI-UHFFFAOYSA-N 205.213 1.733 0 50 BDAA in-vitro COC(=O)c1cc(Br)c(N)nc1C 211888205 LIDBFKVVLAGCHN-UHFFFAOYSA-N 245.076 1.521 0 50 BDAA COc1c[nH]nc1NC(=O)c1ccc(C)cc1O 1644193641 JRXWIABVWHJEES-UHFFFAOYSA-N 247.254 1.685 0 50 BDAA CN(C(=O)[C@@H]1C[C@H]1C1CC1)C1C[C@@H]2CC[C@H](C1)N2 252516035 PKYOCHKYCMIIDT-PJIALRRASA-N 248.370 1.774 0 50 BDAA CC(C)(O)C1CCN(C[C@H]2CCCOC2)CC1 716405823 HYCFQOMVPJUUJX-GFCCVEGCSA-N 241.375 1.896 0 50 BDAA CCCN1CC[C@H](Nc2cc(C#N)ccn2)C1 389446929 PFWHGYIYZGZBFG-LBPRGKRZSA-N 230.315 1.849 0 50 BDAA CCOC(=O)NCCc1ccc(OC)cc1 461606 HEDHJBXQEVWAJZ-UHFFFAOYSA-N 223.272 1.984 0 50 BDAA CCc1cc(O)ccc1-c1nc(COC)n(C)n1 2100557002 WOJDKYRWZDECOO-UHFFFAOYSA-N 247.298 1.897 0 50 BDAA O=C([C@@H]1CCc2c[nH]nc21)N1CC[C@@H]2C[C@H]2C1 2325766578 VXDMZWOYUZBHKU-DVVUODLYSA-N 231.299 1.308 0 50 BDAA O=Cc1cn(CC(=O)O)nc1-c1ccccc1 67016 ISHHGFBHHJLDAV-UHFFFAOYSA-N 230.223 1.447 0 50 BDAA O=C(O)C[C@@H](C(=O)O)c1ccccc1O 164269 IIHNNMHVDJWLMG-SSDOTTSWSA-N 210.185 1.035 0 50 BDAA Nc1cccc(NC(=O)CSCC(=O)O)c1 392079 IWSSWBUQWQJPQA-UHFFFAOYSA-N 240.284 1.025 0 50 BDAA CC1=NN(C(=O)c2ccccc2)[C@@](C)(O)C1 432471 UEAYAOJPDRULLL-LBPRGKRZSA-N 218.256 1.617 0 50 BDAA FC(F)(F)c1cccnc1N1CCNCC1 2159227 FRFKCMNQNNNZNO-UHFFFAOYSA-N 231.221 1.510 0 50 BDAA in-vitro Nc1nncn1C(=O)CCCOc1ccccc1 2839058 YDSCNSHKHFQVHH-UHFFFAOYSA-N 246.270 1.360 0 50 BDAA CN(C)C(=O)N1CCN(c2ccccc2)CC1 2876507 HLZITXQUFINJSR-UHFFFAOYSA-N 233.315 1.490 0 50 BDAA CC(=O)NC(=S)Nc1ccccc1F 2883222 HFPVUNNWZNDMQN-UHFFFAOYSA-N 212.249 1.659 0 50 BDAA O=C(O)[C@@]1(CCc2ccccc2)CCCN1 4241022 INYAECKOEPKSDF-ZDUSSCGKSA-N 219.284 1.826 0 50 BDAA C[C@H]1C[C@H](O)CN1CC1CC(F)(F)C1 307732750 MBPTZZRGCORQTJ-CBAPKCEASA-N 205.248 1.487 0 50 BDAA Nc1ccc(N2CCC(O)CC2)c2ncccc12 35060154 WOCZGLJPLLARSI-UHFFFAOYSA-N 243.310 1.778 0 50 BDAA c1ccc2c(c1)OC[C@H](CCn1cnnc1)O2 65407964 JEDKHIAMHJEGSW-JTQLQIEISA-N 231.255 1.508 0 50 BDAA NS(=O)(=O)Cc1ccc(Cl)c(Cl)c1 36924117 ULCCVBVRKJXABC-UHFFFAOYSA-N 240.111 1.782 0 50 BDAA CCOC(=O)c1c[nH]c(=S)c(C(N)=O)c1C 170385 AQNRGUBSLCYHLL-UHFFFAOYSA-N 240.284 1.328 0 50 BDAA N=C(NO)c1ccc(Br)cc1F 74938081 ZLDXWHDTLLXDES-UHFFFAOYSA-N 233.040 1.892 0 50 BDAA O[C@H]1Cc2ccccc2C12CCNCC2 34542984 DBCKHYVIUIDGOH-LBPRGKRZSA-N 203.285 1.225 0 50 BDAA C[C@H](NC(=O)Nc1cncc(F)c1)[C@@H](C)N 335179677 XLKAMVQUUGBZAE-RQJHMYQMSA-N 226.255 1.078 0 50 BDAA C[C@@H]1CCN(CCn2ccnc2)CC1(F)F 335719468 MQVGEIHVPSFEGZ-SNVBAGLBSA-N 229.274 1.860 0 50 BDAA C[C@@]1(O)CCN(C(=O)Nc2ccccc2F)C1 175441321 HDMGUHUPJKZGBN-GFCCVEGCSA-N 238.262 1.814 0 50 BDAA CC(C)c1noc(N(C)C[C@H](C)C(=O)O)n1 263543376 FGTNLXIHLXOCGP-ZETCQYMHSA-N 227.264 1.350 0 50 BDAA COC(=O)c1ccc(-c2ccco2)[nH]c1=O 49474234 MKEBGNNQIZJGRB-UHFFFAOYSA-N 219.196 1.422 0 50 BDAA CS(=O)(=O)c1cccc(-c2ccc(N)nc2)c1 95495480 XKMHVTBQIPMSQF-UHFFFAOYSA-N 248.307 1.734 0 50 BDAA OCc1cnc(Br)cc1Cl 238728467 PCQIATOCUJKORU-UHFFFAOYSA-N 222.469 1.990 0 50 BDAA CC[C@H](O)Cn1ncnc1-c1ccc(Cl)o1 96130371 KEIMPMGOJXWVOM-ZETCQYMHSA-N 241.678 1.962 0 50 BDAA Nc1cc(CO)ccc1Br 95218070 VJLXWTVCZAXNHM-UHFFFAOYSA-N 202.051 1.524 0 50 BDAA C[C@H]1c2c(F)cccc2CCN1C(=O)CCN 299753627 YVQSFBASPKJLNT-VIFPVBQESA-N 236.290 1.620 0 50 BDAA Cc1nc(CCN(C)CCCn2ccnc2)no1 271927559 LMKVSRMIELBIDN-UHFFFAOYSA-N 249.318 1.139 0 50 BDAA CC[C@@H]1CCC(=O)C[C@@H]1N1CCCC1=O 725363220 ZJVDIJVEWQICQV-KOLCDFICSA-N 209.289 1.757 0 50 BDAA CCNC(=O)C1CC2(CC(C(=O)O)C2)C1 1875277718 AESMODJTZUDKHD-UHFFFAOYSA-N 211.261 1.014 0 50 BDAA CCn1nc2c(c1C(=O)NC)C[C@H](C)O[C@@H]2C 1875314164 KMONLPGCRBGIKX-JGVFFNPUSA-N 237.303 1.285 0 50 BDAA Clc1cnc(CN2CCN3CC[C@H]2C3)s1 1137110476 XUSHUNFAFWCVBQ-QMMMGPOBSA-N 243.763 1.686 0 50 BDAA CC1(C)CCNC(=O)c2cc(C(=O)O)oc21 1775956515 IFBDEYKIICWKED-UHFFFAOYSA-N 223.228 1.389 0 50 BDAA C=CC(=O)N1CCN(c2ccccc2)C[C@@H]1C 1776007082 MKRVAHICJWOKGS-LBPRGKRZSA-N 230.311 1.910 0 50 BDAA Cc1ccc(N2CCC(=O)NC2=O)c(C)c1 86785083 NAWIQBAIDIYLNF-UHFFFAOYSA-N 218.256 1.750 0 50 BDAA COCc1cn([C@H](C)c2ccccn2)nn1 899710675 HBIYZPNOCLXLLY-SECBINFHSA-N 218.260 1.429 0 50 BDAA CC1(C)CCCCN(C(=O)CCCC(N)=O)C1 408369971 FFYYUPOZQSJNAG-UHFFFAOYSA-N 240.347 1.681 0 50 BDAA CNCc1nnc2n1CCC[C@@H]2C(F)(F)F 409429238 QHAAJNQRBSLPEV-LURJTMIESA-N 234.225 1.437 0 50 BDAA Cc1ncsc1CN[C@@H]1COC[C@H]1C1CC1 725269962 UXZAPPXJQAZIGO-WDEREUQCSA-N 238.356 1.966 0 50 BDAA Cc1ccc(N(C)C[C@@H]2CCCN(C)C2)nn1 584906750 DXLJRTHIZWWCBU-GFCCVEGCSA-N 234.347 1.563 0 50 BDAA Cc1cc(C(=O)Cn2nnc(C3CC3)n2)c(C)[nH]1 683927879 POGVJDFPYOIUQG-UHFFFAOYSA-N 245.286 1.378 0 50 BDAA CC(C)(C)CN(CC(=O)O)C(=O)C1CC=CC1 663137468 HVSHHYOPEYSVRF-UHFFFAOYSA-N 239.315 1.912 0 50 BDAA CCOC(=O)C(=O)N(CC(C)C)CC(C)C 2603847 AOYPXBJHASSQDQ-UHFFFAOYSA-N 229.320 1.690 0 50 BDAA CCOC(=O)c1cnn2cccc(OC)c12 215767161 SDVFLQFOGOPRKG-UHFFFAOYSA-N 220.228 1.520 0 50 BDAA in-vitro O=C1CN(C(=O)C2=CCCC2)[C@H]2CCCC[C@H]2N1 158850566 QAFKEGWLAAOEBF-NEPJUHHUSA-N 248.326 1.366 0 50 BDAA Cc1onc(C(=O)O)c1CN1CCC(C)CC1 32919588 UXKGSSSJURGDSL-UHFFFAOYSA-N 238.287 1.913 0 50 BDAA in-vitro O=C(O)Cc1ccc(C(F)(F)F)nc1 35569948 GONSDVSNRVDRPU-UHFFFAOYSA-N 205.135 1.728 0 50 BDAA in-vitro COC(=O)[C@@]12C[C@H]3C[C@@H](C1)[C@](O)(OC)[C@H](C3)C2 1772574311 YRQKBDYSRQPLPA-RCYAIDLDSA-N 240.299 1.321 0 50 BDAA CCN1CN(Cc2ccccc2)CNC1=S 19848631 OXOCBHPYFBVZDH-UHFFFAOYSA-N 235.356 1.614 0 50 BDAA O=C(N[C@H]1C[C@@H](O)c2ccccc21)C(F)(F)F 200937253 KNYCCPSQQQDWMZ-DTWKUNHWSA-N 245.200 1.843 0 50 BDAA Cc1ccc(NC(=O)CN(C)C)c(N)c1 8703606 MVDQBRDJXWYGHK-UHFFFAOYSA-N 207.277 1.077 0 50 BDAA in-vitro O=C1CCN(C(=O)[C@H]2CCCO2)[C@@H](C2CC2)C1 585125234 KVZKNTWJBXECGI-VXGBXAGGSA-N 237.299 1.136 0 50 BDAA C/C=C/[C@H](O)C(=O)NN1CCCc2ccccc21 907953150 DNWAMXSEUQUYOS-NHEDYWLLSA-N 246.310 1.407 0 50 BDAA C[C@H](C(=O)O)N(C(=O)c1ccsc1)C1CC1 261583798 PFDUQIBOMJQTBP-SSDOTTSWSA-N 239.296 1.826 0 50 BDAA O=C(O)CCNC(=O)c1cccc(C(F)F)c1 263206219 VYAMUTVCVHOXAD-UHFFFAOYSA-N 243.209 1.829 0 50 BDAA O=Cc1ccc(Br)c(CO)c1 140005560 OWEQREQKSWUZJM-UHFFFAOYSA-N 215.046 1.754 0 50 BDAA C[C@@H]1CCN(C(=O)c2n[nH]c3ccc(O)cc23)C1 2325805014 JMBAYGDMBFLSPL-MRVPVSSYSA-N 245.282 1.751 0 50 BDAA CN1C(=O)CCC[C@@H]1C(=O)Nc1ccccc1 905031012 ZDJWAVVKYWJPRP-LLVKDONJSA-N 232.283 1.636 0 50 BDAA O=C(O)[C@@H](c1ccc(F)cc1)n1cccn1 2325712083 GJMGDSCFGSJSNX-SNVBAGLBSA-N 220.203 1.696 0 50 BDAA COC(=O)[C@@H]1C[C@H]1NC(=O)OCc1ccccc1 210461774 LDUAAHZTNAGKCO-GHMZBOCLSA-N 249.266 1.474 0 50 BDAA c1ccc(C2OCc3nonc3CO2)cc1 132768 OJCPVIIFBJMZSF-UHFFFAOYSA-N 218.212 1.815 0 50 BDAA CCOc1ccc(C2=NNC(=O)CC2)cc1 374816 YDLOFWSAGLXVAS-UHFFFAOYSA-N 218.256 1.699 0 50 BDAA CCOC(=O)[C@@H]1CC[C@H]1C(=O)OCC 1708788 QAGGDTTXACRADK-HTQZYQBOSA-N 200.234 1.139 0 50 BDAA CN(C)Cc1ccc(-c2cnn(C)c2)c(CO)c1 2356138394 LLAVYBRTWQAFCW-UHFFFAOYSA-N 245.326 1.641 0 50 BDAA O=C(O)CSCc1cn2ccccc2n1 4864593 ZMUBWOVMXFJDAC-UHFFFAOYSA-N 222.269 1.652 0 50 BDAA COC(=O)CCc1cn2ccccc2n1 210952 DVPSJZJBTMNPLD-UHFFFAOYSA-N 204.229 1.440 0 50 BDAA in-vitro CCn1ccnc1C(=O)Nc1ccc(OC)nc1 225750354 WZNUZSSHIJWNHJ-UHFFFAOYSA-N 246.270 1.559 0 50 BDAA O=C(Nc1cccc(C(=O)O)c1O)c1ccco1 1429476 JQRIPHBRKFRROI-UHFFFAOYSA-N 247.206 1.936 0 50 BDAA CCOc1ccc(-n2cc(C)cn2)cc1C(N)=O 65527630 XFICJWNGQDGSAE-UHFFFAOYSA-N 245.282 1.678 0 50 BDAA COc1cccc(CN2CCC[C@H](CO)C2)c1 23114728 SLYINRCSXBNZCG-ZDUSSCGKSA-N 235.327 1.900 0 50 BDAA c1cc(CCc2nc([C@H]3CCOC3)no2)co1 118990385 OMHYICFKXCJEAM-JTQLQIEISA-N 234.255 1.952 0 50 BDAA CCn1ncc2c(Cl)c(C(=O)O)cnc21 21985094 RWPIFKZAVJIZQK-UHFFFAOYSA-N 225.635 1.803 0 50 BDAA C[C@@H]1OCC[C@H]1S(=O)(=O)CC1CCCC1 126122573 FVHANYVWKHUHHH-GXSJLCMTSA-N 232.345 1.769 0 50 BDAA CCOC(=O)CNC(=O)OC(C)(C)C 1613203 CNIBHMMDDXGDNR-UHFFFAOYSA-N 203.238 1.074 0 50 BDAA biogenic,in-vitro CC1(C)OC[C@H]([C@@H]2C[C@H]3OC(C)(C)O[C@@H]3O2)O1 4742311 AKKRBVFGAWFTRW-JLIMGVALSA-N 244.287 1.404 0 50 BDAA Cc1occc1S[C@H]1CCN(C)C1=O 131471309 PCLHEFVSZUUTIF-VIFPVBQESA-N 211.286 1.911 0 50 BDAA C[C@@H]1[C@H](c2ccccc2)OC(=O)C(=O)N1C 35904809 APLZFAOVXIKLKF-PSASIEDQSA-N 219.240 1.131 0 50 BDAA O=C(Nc1ccnnc1)NC1C[C@H]2C[C@@H]2C1 333427250 SXBGUGVDRWSOJI-HTQZYQBOSA-N 218.260 1.397 0 50 BDAA CC1(S(=O)(=O)N[C@@H]2C[C@H]3OCCC[C@@H]23)CC1 333423872 MLIXEKMMXFXZMT-IVZWLZJFSA-N 245.344 1.026 0 50 BDAA COc1ccc(/C=C/C(N)=O)c(OC)c1 33433065 VUHXZTBUXALFLF-GQCTYLIASA-N 207.229 1.202 0 50 BDAA CN(C(=O)[C@@H]1CCC(C)(C)C1)[C@H]1CCNC1=O 334275489 MQWPBBLOOLCMIY-ZJUUUORDSA-N 238.331 1.160 0 50 BDAA Cc1cc(N2CCCO[C@@H](CF)C2)ccn1 334725294 PBTXHRKYSVIQOF-LBPRGKRZSA-N 224.279 1.955 0 50 BDAA COC(=O)/C=C\[S@](=O)c1ccccc1 36420764 MQGITUJNEYSRAE-WBTMPAOCSA-N 210.254 1.481 0 50 BDAA COc1cc(-n2ccc(C(=O)O)n2)ccc1F 160422390 YCBGVIRALCEJAG-UHFFFAOYSA-N 236.202 1.718 0 50 BDAA COc1cccc(C(=O)NCC[C@@H](C)OC)c1 263782456 IQZNXGTUQCMNHU-SNVBAGLBSA-N 237.299 1.850 0 50 BDAA NCCc1cc(O)ccc1Br 44398229 GAKDSUDJRYVKGT-UHFFFAOYSA-N 216.078 1.656 0 50 BDAA COC(=O)c1ccc(C(F)F)[nH]c1=O 144417281 RPHIHWQMTCEHNS-UHFFFAOYSA-N 203.144 1.099 0 50 BDAA CCCO[C@@H](C)CNc1nc(N)nc(C)c1C 91487096 SGFBJSRGSXYHQE-QMMMGPOBSA-N 238.335 1.903 0 50 BDAA Cc1nc(CN2C[C@@H]3CC[C@H](C2)[C@@H]3N)n(C)c1C 426574772 PQCKUCMTXQZPGJ-IMRBUKKESA-N 248.374 1.206 0 50 BDAA CC(C)(C)OC(=O)N[C@@H]1C[C@H](N)C1(C)C 162509815 LMCOQMMIAHCCFN-JGVFFNPUSA-N 214.309 1.637 0 50 BDAA Cc1cc(Cn2cnc3cnccc3c2=O)no1 181268636 VZJWZSFDUBNBSB-UHFFFAOYSA-N 242.238 1.136 0 50 BDAA CSCC(=O)N[C@@H](c1nccn1C)C1CC1 341697727 XBGRSVUMXJSKGP-SNVBAGLBSA-N 239.344 1.350 0 50 BDAA O=C([C@@H]1[C@H]2CCC[C@H]21)N1CCC[C@H](CO)C1 246585086 IFSMQYZQGPZODR-NNYUYHANSA-N 223.316 1.263 0 50 BDAA CCC(=O)NCc1ccc2cncn2c1 297115002 GSTQUHKTEUTOHL-UHFFFAOYSA-N 203.245 1.361 0 50 BDAA CCC[C@@H]1C=CCN1C(=O)NCCn1cncn1 534674519 VEZWDIIARLLRBH-LLVKDONJSA-N 249.318 1.028 0 50 BDAA c1ccc2oc(N3CCOCC3)nc2c1 1233989 LOKNGHIFVQILMU-UHFFFAOYSA-N 204.229 1.664 0 50 BDAA Cc1ccc2n[nH]cc2c1[C@@H]1NCC[C@H](C)[C@@H]1N 757215165 VCEHOPBFEHPPBR-HERUPUMHSA-N 244.342 1.869 0 50 BDAA CC(=O)Nc1cc(-n2ccnn2)ccc1F 1875321313 DDMJMMMFQVLNCJ-UHFFFAOYSA-N 220.207 1.365 0 50 BDAA COc1nc(Br)ccc1C(=O)O 79062168 YMPQUJFCCCPCAF-UHFFFAOYSA-N 232.033 1.551 0 50 BDAA in-vitro Cc1ncc(Cl)c(N[C@@H]2CCN(C)C2=O)n1 1166646373 JZSZWTALUNDGIL-MRVPVSSYSA-N 240.694 1.081 0 50 BDAA COc1ccnc(N(C)[C@@H](CO)CC(C)C)n1 274777900 VUOMEYRGIQAAHA-SNVBAGLBSA-N 239.319 1.328 0 50 BDAA C[C@@H]1OCCC[C@@H]1C(=O)Nc1ncccc1O 190173889 BUXBWOLXYPNONV-IUCAKERBSA-N 236.271 1.541 0 50 BDAA Cn1ncnc1CNc1ccc2ccn(C)c2c1 190604834 RWNLQKMKQPPMLT-UHFFFAOYSA-N 241.298 1.919 0 50 BDAA CCCc1nnc(SCCC2OCCO2)[nH]1 195565859 IEPDGDMMOPESJP-UHFFFAOYSA-N 243.332 1.612 0 50 BDAA C[C@H](NS(C)(=O)=O)c1ccc(Cl)cn1 225830656 CEPPHOSCKGPQKB-LURJTMIESA-N 234.708 1.345 0 50 BDAA O=C(O)[C@H]1[C@H](C(=O)O)[C@H]2C=C[C@H]1C21CCCC1 100758718 CEEWFKXHCKFINM-ZYUZMQFOSA-N 236.267 1.764 0 50 BDAA Cn1cc(Br)cc1C(=O)O 7779457 NSZDZQRYBIAVQM-UHFFFAOYSA-N 204.023 1.486 0 50 BDAA biogenic,in-vitro O=C(O)CCCNc1ccc(C(=O)O)cc1 29215197 PJLWLUKAGLDSHV-UHFFFAOYSA-N 223.228 1.662 0 50 BDAA in-vitro N=C(N)Nc1cccc(Br)c1 31772055 UPCKPUWKMOWDFJ-UHFFFAOYSA-N 214.066 1.754 0 50 BDAA in-vitro C[C@H](C(=O)N(Cc1cnn(C)c1)C1CC1)C1CC1 1615586313 KOSARODFCKAKGS-JTQLQIEISA-N 247.342 1.957 0 50 BDAA CNc1nc(C)nc(-n2nc(C)cc2C)n1 446080 SHDOIZICNKRVRA-UHFFFAOYSA-N 218.264 1.024 0 50 BDAA O=S(=O)(C[n+]1ccccc1)c1ccccc1 5485282 QCJSDGQTNDLADB-UHFFFAOYSA-N 234.300 1.406 0 50 BDAA CNCc1cc(-c2ccccc2)nn1C 12370327 QFUHILGXHQHXHY-UHFFFAOYSA-N 201.273 1.807 0 50 BDAA in-vitro Oc1cc(C(F)(F)F)nc(-c2cnccn2)n1 16159757 VNJYQRKONYKZKV-UHFFFAOYSA-N 242.160 1.658 0 50 BDAA CCOP(=O)(CN1CCOCC1)OCC 19300316 QDSFNOHWQKVVEB-UHFFFAOYSA-N 237.236 1.542 0 50 BDAA CCN(CC)S(=O)(=O)c1cccc(O)c1 19731569 YIAVYJIAQXKKBQ-UHFFFAOYSA-N 229.301 1.423 0 50 BDAA CC[C@@H](C)c1nnc2n1CC[C@@H](C(=O)OC)C2 601043904 DPLYPMKSWCKORR-RKDXNWHRSA-N 237.303 1.527 0 50 BDAA O=C([C@@H]1CC12CCC2)N1CC(N2CCCCC2)C1 1857692792 USTHHTHJLNGSEA-ZDUSSCGKSA-N 248.370 1.873 0 50 BDAA OCCN(Cc1ccccn1)Cc1ccccn1 5224930 DUFCPZLMEULRED-UHFFFAOYSA-N 243.310 1.471 0 50 BDAA in-vitro Cc1nc([C@@H](C)N[C@H]2CCC[C@@H]3C[C@H]23)n[nH]1 392392907 WNAZYNKTBYHFMX-SNXWAXQRSA-N 220.320 1.952 0 50 BDAA O=C(N[C@@H]1CCN2CCCC[C@@H]12)c1cccnc1 229387117 YKHUYYKHWVFIQV-OLZOCXBDSA-N 245.326 1.438 0 50 BDAA C[C@@]1(F)CCCN(C[C@@H]2COCCO2)C1 336267281 CVAWVNMVMKMVAZ-GHMZBOCLSA-N 217.284 1.226 0 50 BDAA Cc1ccc(Nc2cc(=O)n(C)c(=O)n2C)cc1 267446 ZAXVAVJUYTUDSX-UHFFFAOYSA-N 245.282 1.136 0 50 BDAA CC(C)C(=O)Cn1c(=O)oc2ccccc21 405668 SXVPBDSYKZLACU-UHFFFAOYSA-N 219.240 1.820 0 50 BDAA N=C(N)NC(=N)Nc1ccc2ccccc2c1 470739 RDLIBCPWPNCFBW-UHFFFAOYSA-N 227.271 1.670 0 50 BDAA CCOC(=O)CCCCCCC(=O)O 2560493 KCFVQEAPUOVXTH-UHFFFAOYSA-N 202.250 1.975 0 50 BDAA CC(C)(C)C(=O)Nc1ccc2c(c1)C(=O)NC2=O 4263836 MEXDYSNOWZSAKY-UHFFFAOYSA-N 246.266 1.555 0 50 BDAA Cc1cc(C)c2c(n1)nn1c(O)cc(C)nc21 100314047 FVVFPWTXKHZMPR-UHFFFAOYSA-N 228.255 1.908 0 50 BDAA c1ccc2oc(N[C@H]3CCNC3)nc2c1 52093987 VYQYAZCMWKTVCW-QMMMGPOBSA-N 203.245 1.602 0 50 BDAA CC(C)(C)c1cc([C@H]2NCCc3[nH]cnc32)n[nH]1 67563375 UJMHAZCPAPPUNK-GFCCVEGCSA-N 245.330 1.665 0 50 BDAA O=C1COc2cc(Br)c(F)cc2N1 126435088 NZRPDUBLDNECDR-UHFFFAOYSA-N 246.035 1.919 0 50 BDAA O=C(NCc1cc(F)ccc1F)c1c[nH]nn1 112827237 PFYWJJIKQZPBDH-UHFFFAOYSA-N 238.197 1.013 0 50 BDAA COc1cc(C)ccc1OCCCNC(=N)N 71547926 ZPFLGOLPUHVPTO-UHFFFAOYSA-N 237.303 1.256 0 50 BDAA CC(C)=CCN(C)[C@@H]1CCC[C@H]1S(C)(=O)=O 252517150 AZEKOFUKIRALTA-VXGBXAGGSA-N 245.388 1.850 0 50 BDAA COc1cc(C=O)cc(OC)c1OC(C)=O 56855 CSWKYHGBYCNZAS-UHFFFAOYSA-N 224.212 1.442 0 50 BDAA biogenic,in-vitro OC[C@@H]1CCCN1Cc1c(F)cccc1F 761355 MECJTPAIBUVRIP-VIFPVBQESA-N 227.254 1.922 0 50 BDAA CCOC(=O)c1cc(-c2ccccc2)n[nH]c1=O 1387388 GNOBFXNVLBLIAZ-UHFFFAOYSA-N 244.250 1.614 0 50 BDAA Cn1cnc(C(=O)N2CCC[C@H](C3CC3)C2)n1 329581768 QDNCBVIXPLJDFJ-JTQLQIEISA-N 234.303 1.077 0 50 BDAA COC(=O)C[C@@H](C(=O)OC)c1ccccc1 32167958 CGVIBFZHFCVINR-SNVBAGLBSA-N 222.240 1.506 0 50 BDAA NCC(=O)C1CCC(C(F)(F)F)CC1 127163749 SXNUJYPWWPQYPT-UHFFFAOYSA-N 209.211 1.883 0 50 BDAA O=C1c2ccncc2C(=O)N1c1cccc(O)c1 71336829 BDGOCOSTLBXUMU-UHFFFAOYSA-N 240.218 1.588 0 50 BDAA C[C@H](CO)n1cnc2c(Cl)cccc2c1=O 43139754 ZMNHCQHQAINIRS-SSDOTTSWSA-N 238.674 1.603 0 50 BDAA O=C(O)[C@H]1CCCN1C(=O)/C=C/c1ccccn1 238076684 RLAWBKSLEZFRGO-XUIVZRPNSA-N 246.266 1.170 0 50 BDAA C[C@H]1[C@H](C)CCC[C@H]1NC(=O)c1ccc(=O)[nH]n1 241701781 QLAKIFDPCQIBOI-KXUCPTDWSA-N 249.314 1.324 0 50 BDAA CC[C@@H](C(=O)O)n1ncnc1Br 223250579 SHOSBEVTSSGVLN-BYPYZUCNSA-N 234.053 1.076 0 50 BDAA CCN1Cc2cc(C(=O)OC)sc2C1 197477890 WINNWRGHTLUFOZ-UHFFFAOYSA-N 211.286 1.870 0 50 BDAA CCOC(=O)[C@](C)(N)Cc1ccc(O)cc1 148417228 LTBRGLHBHNJNHQ-GFCCVEGCSA-N 223.272 1.215 0 50 BDAA CN(C(=O)CC(F)(F)F)[C@H]1CCSC1 179338985 CDPLCBCJCKRBBH-LURJTMIESA-N 227.251 1.903 0 50 BDAA Cc1nc(-c2cc(C)[nH]n2)c2cnn(C)c2n1 426478691 HMKBKLHLJFSSEI-UHFFFAOYSA-N 228.259 1.370 0 50 BDAA COC(=O)c1cnc(C=O)cc1Br 238329685 XRXKSQGQOZPKQA-UHFFFAOYSA-N 244.044 1.443 0 50 BDAA CCOC(=O)c1cnn(-c2ccc(NC)cn2)c1 96028562 WWTWYAWEHGONIL-UHFFFAOYSA-N 246.270 1.486 0 50 BDAA COc1ccc([C@]23C[C@H]2COC3=O)cc1 141705085 BRNHTQDDTZMPIP-JOYOIKCWSA-N 204.225 1.510 0 50 BDAA OCc1nnn2c1CO[C@H](c1cccc(F)c1)C2 725236983 LVTSTTXPGCCSBJ-LBPRGKRZSA-N 249.245 1.181 0 50 BDAA CN(C)C(=O)CCc1ccc2c(c1)CNCCO2 585139731 LVGPIVYINQPYHE-UHFFFAOYSA-N 248.326 1.189 0 50 BDAA C[C@H](Nc1ncnc2c1CCC2)c1cnccn1 865928555 FVGKYRGTMCNLJC-VIFPVBQESA-N 241.298 1.928 0 50 BDAA C=CC(=O)N[C@@H]1[C@@H](C)[C@H](OC)C12CCC2 952884732 LHOCGEJJJHZNPZ-IEBDPFPHSA-N 209.289 1.492 0 50 BDAA C=CC(=O)NC1CCC(c2nc(CC)no2)CC1 1875389771 UCKVOLJZRZBAAY-UHFFFAOYSA-N 249.314 1.960 0 50 BDAA C=CC(=O)N[C@@H](c1ncccn1)C(C)(C)C 1776004242 PFZNNILPDXVLCB-JTQLQIEISA-N 219.288 1.866 0 50 BDAA C[C@@H]1COCC[C@@H]1Nc1ncccc1C(=O)O 304226806 PTJXWUFEGIAJQS-SCZZXKLOSA-N 236.271 1.617 0 50 BDAA CC1=NO[C@@H](CNc2nc3ccccc3o2)C1 408523023 NZLDFQKWWCBTKU-SECBINFHSA-N 231.255 2.405 0 50 BDAA C[C@H]1CCN(C(=O)OC(C)(C)C)CC[C@H]1N 97759036 LXHKJNUHNLXPDI-VHSXEESVSA-N 228.336 1.981 0 50 BDAA in-vitro O=C(c1ccc(O)cc1F)N1CCCCO1 189554308 VUAQRVVAHFMBMS-UHFFFAOYSA-N 225.219 1.699 0 50 BDAA CC(C)c1nc(=N[C@H]2CCC[C@H]2CN)o[nH]1 643011280 AQIPMPNPEXHEKC-IUCAKERBSA-N 224.308 1.154 0 50 BDAA Cc1cccc(Cn2ncc(C)cc2=O)c1 195433915 CXJCPTYHRHAMHY-UHFFFAOYSA-N 214.268 1.908 0 50 BDAA CCN(Cc1ccoc1)C(=O)[C@@H](N)C(C)C 195554204 SKXPHYVABXACKX-NSHDSACASA-N 224.304 1.611 0 50 BDAA CCN(C(=O)C1CC=CC1)[C@@H](C)C(=O)O 663123522 CIFQAFUXSAPUPG-QMMMGPOBSA-N 211.261 1.274 0 50 BDAA O=C(O)c1cc(Br)ccc1O 154623 IEJOONSLOGAXNO-UHFFFAOYSA-N 217.018 1.853 0 50 BDAA in-vitro C[C@@H](OC(=O)Nc1ccccc1)C(=O)O 156383 HYIHYWQSOXTJFS-SSDOTTSWSA-N 209.201 1.708 0 50 BDAA in-vitro CNCc1nnc2n1C[C@H](Cc1ccccc1)C2 1800413389 FLCRTZHNWYLRKE-GFCCVEGCSA-N 242.326 1.413 0 50 BDAA C=CC(=O)N1CCn2c(cnc2C(F)(F)F)C1 1120554534 RBUCTNULUKQNEJ-UHFFFAOYSA-N 245.204 1.430 0 50 BDAA O=Cc1ccccc1OCC(=O)N1CCCCC1 8729207 KHYZSSDWPPTXEK-UHFFFAOYSA-N 247.294 1.890 0 50 BDAA in-vitro Cc1ccc(CSc2nc(N)cc(=O)[nH]2)cc1 13424421 OQQZKAPKMXBJSE-UHFFFAOYSA-N 247.323 1.953 0 50 BDAA N[C@@H](CS/C(Cl)=C\Cl)C(=O)O 13519970 PJIHCWJOTSJIPQ-PEQLYWQKSA-N 216.089 1.408 0 50 BDAA in-vitro CC(C)(C)OC(=O)CNCCCCCC(=O)O 207684979 UVOBNXGRSPQFOC-UHFFFAOYSA-N 245.319 1.563 0 50 BDAA Cc1ccc(C)c(OCC(=O)N(C)C)c1 2986178 DIIAETCXCWVNQU-UHFFFAOYSA-N 207.273 1.770 0 50 BDAA Cc1ccn(Cc2cc(C)on2)c(=O)c1 225401858 SZPKYCVLEYGWJT-UHFFFAOYSA-N 204.229 1.501 0 50 BDAA CC[C@H](N)C(=O)N(C[C@H]1C[C@@H]1C)C(C)C 118967764 INTCXZSOEZECBY-AXFHLTTASA-N 212.337 1.617 0 50 BDAA C[C@H](O)[C@@H]1CCCCN1C[C@@H](O)c1ccccc1 229582647 TVYUXIAPFMRNSM-AEGPPILISA-N 249.354 1.955 0 50 BDAA O=C(O)CC[C@H]1CCCCN1Cc1cc[nH]n1 257684427 RBJRKUDYIFAWSW-LLVKDONJSA-N 237.303 1.629 0 50 BDAA CN(C[C@@H]1CCCN1C)C1CCSCC1 32540669 AJSBBTJNIGSNFN-LBPRGKRZSA-N 228.405 1.908 0 50 BDAA C[C@@H]1CCCN(Cc2ccnc(N)c2)[C@@H]1C(=O)O 263030363 GWEKOTPHEOCZMR-SKDRFNHKSA-N 249.314 1.349 0 50 BDAA O=C(NC1CC1)c1ccccc1-c1nc[nH]n1 2325804706 JKLVQSAJDMANEW-UHFFFAOYSA-N 228.255 1.364 0 50 BDAA O=C(Nc1cnn[nH]1)[C@@H]1C[C@H]1c1ccsc1 935595822 SYUZOQVLCAPEGL-JGVFFNPUSA-N 234.284 1.608 0 50 BDAA CC(=O)Cn1cnc2sc(C)c(C)c2c1=O 144670 ILAJHXLTOGEAJW-UHFFFAOYSA-N 236.296 1.664 0 50 BDAA CCOc1ccc([C@H](N)CC(=O)O)cc1OC 168880 OOKYWAXNZYBZER-SECBINFHSA-N 239.271 1.568 0 50 BDAA CCN(CC)C(=S)NC(=O)c1cccnc1 284342 KDCWJBLVTROXQX-UHFFFAOYSA-N 237.328 1.438 0 50 BDAA Cc1cc(OCC(=O)O)c(C)c(C)c1O 408076 WPPGNHRNMHFJJK-UHFFFAOYSA-N 210.229 1.781 0 50 BDAA CCOC(=O)[C@@H]1CCCN(C(=O)CC)C1 1114450 OVCXDMTZRLIDIT-SECBINFHSA-N 213.277 1.198 0 50 BDAA Cc1cc(C)c(S(=O)(=O)O)cc1N 1683629 NTPCHAXHWPDMEI-UHFFFAOYSA-N 201.247 1.132 0 50 BDAA Fc1ccc(I)cn1 2384112 GYZNHUNWABYAPO-UHFFFAOYSA-N 222.988 1.825 0 50 BDAA in-vitro CC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CCC1=O 100252249 FTGIVLQZVUPSAJ-VIFPVBQESA-N 241.287 1.402 0 50 BDAA CC(=O)N[C@@H]1C(=O)Nc2c(C)ccc(C)c21 101012171 ZZHHMDIIQWRWEL-NSHDSACASA-N 218.256 1.433 0 50 BDAA CC[C@@H](Oc1ccccc1OC)C(=O)NC 8498926 AFIRMKAPVCRNBT-SECBINFHSA-N 223.272 1.599 0 50 BDAA O=C1C[C@@H]([C@@H]2CCCO2)C(=O)N1c1ccccc1 100623116 HBOREFWWYMODDM-RYUDHWBXSA-N 245.278 1.745 0 50 BDAA CS(=O)(=O)N1[C@@]23CC=CC[C@]12CCC3 101042710 VKSXAWRSOUKXFF-NXEZZACHSA-N 213.302 1.273 0 50 BDAA C[C@H]1CN[C@H](C)CN1C(=O)OC(C)(C)C 21986745 PGZCVLUQTJRRAA-BDAKNGLRSA-N 214.309 1.604 0 50 BDAA in-vitro O=C1NC(=S)N[C@H]1Cc1c[nH]c2ccccc12 28526336 MPLRRPKKFHUEEL-JTQLQIEISA-N 245.307 1.083 0 50 BDAA in-vitro O=C(O)[C@](O)(c1ccccc1)C1CCC1 2384766 ZHGXYXVTCLJDSI-LBPRGKRZSA-N 206.241 1.759 0 50 BDAA O=C(O)c1cc(-c2ccco2)n2nccc2n1 2747706 UIUCELLLLVWZQT-UHFFFAOYSA-N 229.195 1.688 0 50 BDAA O=C(O)/C=C/C(=O)NC1CCCCCCC1 4893526 MTHLRHKDRWICOZ-CMDGGOBGSA-N 225.288 1.856 0 50 BDAA CCOC(=O)C(=O)Nc1ccccc1OC 5324890 LRZIMTZVWNNCHG-UHFFFAOYSA-N 223.228 1.197 0 50 BDAA Cc1ccc(CN(C)C(=O)[C@H](N)CC(C)C)o1 35660302 NWURQMDKIPXEOV-GFCCVEGCSA-N 238.331 1.920 0 50 BDAA Cc1cc(NC(=O)CCn2cccn2)no1 32498211 KAPDQSJTUMRPTQ-UHFFFAOYSA-N 220.232 1.208 0 50 BDAA Fc1ccc(OC[C@H]2CNCCO2)c(Cl)c1 70834075 OHTCFMKHEAYBKN-SECBINFHSA-N 245.681 1.846 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@H]2CNC[C@@H](C2)C1 76675048 ZFVNQMTWYYKBES-AOOOYVTPSA-N 226.320 1.463 0 50 BDAA C[C@@H](NC(=O)C1CC(C)(O)C1)C(C)(F)F 334633795 IFNUPZDOQNVMHM-SXJRXYEXSA-N 221.247 1.307 0 50 BDAA C[C@@H]1[C@@H](Nc2ccc3nnnn3n2)CCC[C@H]1C 245284421 RTIFOCVVZLHCAR-UTLUCORTSA-N 246.318 1.756 0 50 BDAA COC(=O)C[C@@H](N)c1ccc(Cl)s1 36906849 YKYWSBSBRGBNAJ-RXMQYKEDSA-N 219.693 1.964 0 50 BDAA NC(=O)N[C@@H]1CCN(c2ccc(F)cc2)C1 335392139 CMRYTDGYTYDHKD-SECBINFHSA-N 223.251 1.073 0 50 BDAA O=C(CO)N[C@@H]1CCC[C@@H]1Cc1ccccc1 241170987 KDIKGCUZCIQHBM-CHWSQXEVSA-N 233.311 1.506 0 50 BDAA Clc1ncnn2c(Br)cnc12 95742925 RRXLWAFFBIFFKO-UHFFFAOYSA-N 233.456 1.540 0 50 BDAA in-vitro Cc1ccc(Br)nc1C(=O)O 96034437 KPKYFTBPNJJOHZ-UHFFFAOYSA-N 216.034 1.851 0 50 BDAA in-vitro COC(=O)Cc1ccc(F)c(OC)c1F 260184821 QWPTVZYSNOGANY-UHFFFAOYSA-N 216.183 1.689 0 50 BDAA COc1cccc2c1OC[C@H]([C@@H](C)N)C2 675063680 KKDVFWGVZSVZBA-PSASIEDQSA-N 207.273 1.594 0 50 BDAA C=CC(=O)N1CCOc2c(F)ccc(F)c21 863971089 DUZHPADINXPWLH-UHFFFAOYSA-N 225.194 1.876 0 50 BDAA C[C@@H]1CN(C(=O)[C@@H]2OCC[C@H]2C)C(C)(C)CO1 685939721 KVBSTPZQKWAEEC-GMTAPVOTSA-N 241.331 1.437 0 50 BDAA N=c1cc[nH]cc1-c1ccc2c(c1)CC[C@H](N)C2 952849819 RUJQNCXQYLEITO-ZDUSSCGKSA-N 239.322 1.977 0 50 BDAA CCc1cccnc1CNC(=O)/C=C/CN(C)C 1875376735 GWLFOJXRGGMCRU-SOFGYWHQSA-N 247.342 1.378 0 50 BDAA C=CC(=O)N[C@@H]1CCC[C@@H](N2CCCC2=O)C1 1875366655 LCUIXSOXZVDKFS-GHMZBOCLSA-N 236.315 1.222 0 50 BDAA CC[C@H](N)C1(O)CC(C)(C)NC(C)(C)C1 958527857 GQPHPFDKRKGWNN-VIFPVBQESA-N 214.353 1.395 0 50 BDAA O=C(NCC1CCCC1)NC[C@@H]1CC[C@@H](O)C1 408296859 GTFKJSONGGXZSF-VXGBXAGGSA-N 240.347 1.637 0 50 BDAA CCOC(=O)c1c[nH]c2c(Cl)ncnc12 40448595 RJYXGAURZSGDON-UHFFFAOYSA-N 225.635 1.788 0 50 BDAA in-vitro OCc1ccnc(NC[C@H]2CCSC2)c1 585118213 HAMPGUOUTPSHCF-SNVBAGLBSA-N 224.329 1.739 0 50 BDAA Cc1[nH]ccc1C(=O)N(C)C[C@@]1(C)CCN(C)C1 1506421170 FUDQEXZPEVTLGP-AWEZNQCLSA-N 249.358 1.737 0 50 BDAA CCN(CC(C)(C)C)c1nccn2cnnc12 408518723 WKNVBFGEDFTMHJ-UHFFFAOYSA-N 233.319 1.997 0 50 BDAA COC(=O)Cc1ccnc(Br)c1 231463108 UAFFLLDQVVGPDR-UHFFFAOYSA-N 230.061 1.560 0 50 BDAA in-vitro C[C@H]1CCCC[C@@H]1OCC(=O)N(C)CC(=O)O 237545114 RLAFDPNQCYDNGV-UWVGGRQHSA-N 243.303 1.125 0 50 BDAA CCOC(=O)C=Cc1ccc(O)c(OC)c1 1857524314 ATJVZXXHKSYELS-UHFFFAOYSA-N 222.240 1.977 0 50 BDAA C[C@H]1C[C@@H]1C(=O)NC(C)(C)/C=C/C(=O)O 1775998479 DXEYIPIMKVAVGU-VEVSIANRSA-N 211.261 1.178 0 50 BDAA O=C(O)CNC(=S)Nc1ccccc1 5162394 UWTLARNSDZXILM-UHFFFAOYSA-N 210.258 1.058 0 50 BDAA CCOC(=O)c1c(C)[nH]c(C(=O)OC)c1C 5326460 QSQVYFAWEAJJDN-UHFFFAOYSA-N 225.244 1.595 0 50 BDAA CC(C)C(=O)NC1CCN(C(C)C)CC1 12381916 IBKHNBXRNXZENX-UHFFFAOYSA-N 212.337 1.631 0 50 BDAA O=C(NCc1ccccc1)c1cc(O)ncn1 225522931 HWAMVBRGSQFGHL-UHFFFAOYSA-N 229.239 1.112 0 50 BDAA O=C(O)c1ccc(OCC(F)(F)F)nc1 77963 GZOOLXWQKURRPU-UHFFFAOYSA-N 221.134 1.721 0 50 BDAA in-vitro Ic1ccncc1 161788 RTLUPHDWSUGAOS-UHFFFAOYSA-N 204.998 1.686 0 50 BDAA in-vitro Cc1ccc(N2C[C@H](C(=O)O)[C@@H](C(C)C)C2)nn1 247919713 NKVKCYWYDGZVDX-MNOVXSKESA-N 249.314 1.578 0 50 BDAA C[C@@H]1CCNC[C@@H]1N(C)c1ncnc2[nH]ccc12 35270116 XRIARWQZLGCQDM-KOLCDFICSA-N 245.330 1.392 0 50 BDAA in-vitro CN(C(=O)c1ccoc1)[C@H]1C[C@@H](C(=O)O)C1 659229727 ZJFZRAIDDXBQJO-DTORHVGOSA-N 223.228 1.215 0 50 BDAA C[C@@H]1CN(C(=O)[C@H]2CNCCO2)c2ccccc21 187436099 VIJGAVOZHNBSJC-ZWNOBZJWSA-N 246.310 1.125 0 50 BDAA CCc1cnc(N)nc1NC[C@@H]1CCCCCN1 95357588 JDGWYTGXGFAMHO-NSHDSACASA-N 249.362 1.565 0 50 BDAA CCC/C=C/C=C/C=C/[C@@H]1OCC[C@H](O)[C@@H]1O 2332918056 AVLDYOYSUDIRTQ-JIROMRJGSA-N 238.327 1.966 0 50 BDAA CN[C@H](C)Cc1cc2c(cc1O)OCO2 57353 RQQIIXFYTHWFKW-SSDOTTSWSA-N 209.245 1.271 0 50 BDAA COCC(=O)Nc1ccc(C(C)=O)cc1 860039 ORZFTELEAXKDTN-UHFFFAOYSA-N 207.229 1.474 0 50 BDAA O=C(Nc1cccnc1)C(=O)Nc1cccnc1 2491071 OFAYUOQVLLXZMK-UHFFFAOYSA-N 242.238 1.054 0 50 BDAA COc1ccccc1O[C@@H](C)C(=O)NC1CC1 8494535 HOYRXIQBIIUUBR-VIFPVBQESA-N 235.283 1.741 0 50 BDAA COC(=O)c1ccc(CC(=O)O)c(Cl)c1 118656858 BQYYKGJDXJRUEN-UHFFFAOYSA-N 228.631 1.754 0 50 BDAA C[C@H]1CCCN(c2cc(Cl)nc(N)n2)C1 24056224 QJKXESMRZDFUGW-ZETCQYMHSA-N 226.711 1.949 0 50 BDAA COc1coc(C(=O)N[C@H]2CC=CCC2)cc1=O 281273607 NWWOCMFMKOSZFX-VIFPVBQESA-N 249.266 1.487 0 50 BDAA Cc1ccc(NC(=S)NN)c(Cl)c1 20471433 TZMVNMPLEGKYCC-UHFFFAOYSA-N 215.709 1.809 0 50 BDAA CC[C@H]1CNC(=O)CCN1C(=O)OC(C)(C)C 66324241 OSUATXUTDNILPH-VIFPVBQESA-N 242.319 1.522 0 50 BDAA C[C@H]1C[C@@H](O)CN1CC1CC(F)(F)C1 307732751 MBPTZZRGCORQTJ-IONNQARKSA-N 205.248 1.487 0 50 BDAA COc1ccc([S@](C)=O)cc1OC 67801377 COURQMHDWHECPY-CYBMUJFWSA-N 200.259 1.441 0 50 BDAA Cc1[nH]c(=O)c(C(=O)O)cc1Br 71603160 FOAHQNRDEKWUEW-UHFFFAOYSA-N 232.033 1.144 0 50 BDAA COC(=O)[C@H](C)SC1=NCCS1 6398957 CQDPLSSLEUMMJA-YFKPBYRVSA-N 205.304 1.384 0 50 BDAA CN(c1ccnc(C2CC2)n1)[C@H]1CCN=C1O 328829846 UIZRRQXLUFZLEO-VIFPVBQESA-N 232.287 1.519 0 50 BDAA COC(=O)CN(C)C[P@](C)(=O)OC(C)C 35337277 ZOFPUFQDKQIKOX-OAHLLOKOSA-N 237.236 1.382 0 50 BDAA C[C@@H]1CC(=O)C[C@H]2COC(=O)[C@@H]2[C@H]2C[C@H]21 34116485 YPMAYKXOWNBQMM-GAOFYXTMSA-N 208.257 1.411 0 50 BDAA CCn1cc(CN[C@H](C)C(OC)OC)cn1 234225170 NMFMJMWXHWCJTE-SECBINFHSA-N 227.308 1.000 0 50 BDAA CCOC(=O)C(=O)c1nc2ccccc2n1C 38342218 AMIFGCQYKGXJLU-UHFFFAOYSA-N 232.239 1.319 0 50 BDAA N[C@H]1CCCN(Cc2ccccc2F)C1 38539466 GWZXDUNOKGHEME-NSHDSACASA-N 208.280 1.749 0 50 BDAA COCCC(=O)N1CC(F)(F)C(F)(F)C1 335097034 ISMKZJWQOKKZBT-UHFFFAOYSA-N 229.173 1.136 0 50 BDAA CC(F)(F)CC(=O)N1CC2(CCOC2)C1 336338566 ZTFYPPAVHQGRPC-UHFFFAOYSA-N 219.231 1.281 0 50 BDAA Cc1cnc(C(=O)N2C[C@H]3CCC[C@H]32)cn1 336609754 MLLYLHJPPNMNIO-MWLCHTKSSA-N 217.272 1.410 0 50 BDAA Nc1cnc(-c2cccc(CC(=O)O)c2)cn1 1242262856 UWFUCFQMYMTFJH-UHFFFAOYSA-N 229.239 1.353 0 50 BDAA O=C(O)CCCN1C[C@H]2CCCC[C@H]2C1 175800243 WXOXAHKVTXCKLD-PHIMTYICSA-N 211.305 1.973 0 50 BDAA CCN1CCC[C@@H](NC(=O)c2ccn(C)c2C)C1 195246053 JELAMTOVWNNVJB-GFCCVEGCSA-N 249.358 1.548 0 50 BDAA COC(=O)c1ccc(C=O)cc1[N+](=O)[O-] 223025363 DFXPDEYRIVNOGS-UHFFFAOYSA-N 209.157 1.194 0 50 BDAA O=C1NCC[C@H]1Nc1cc(Cl)ccc1F 179039047 QPTUCRJMQWAVTK-MRVPVSSYSA-N 228.654 1.780 0 50 BDAA CC1(NC2CSCCSC2)CCNCC1 426396646 RAZGLXOCYNDLGC-UHFFFAOYSA-N 246.445 1.567 0 50 BDAA c1cnn(CC2(CN[C@@H]3CCSC3)CC2)c1 534656748 WXDHHLRNOLIHIU-LLVKDONJSA-N 237.372 1.758 0 50 BDAA Cc1nc(CCOc2ccccc2)n(CCO)n1 828776649 DJVUOLCZASUVAQ-UHFFFAOYSA-N 247.298 1.200 0 50 BDAA CC(C)Nc1ccc(CC(=O)O)cc1N 675067311 FNLAGRDZNHOODS-UHFFFAOYSA-N 208.261 1.716 0 50 BDAA COC(=O)c1cc2cn[nH]c2cc1OC 238393829 QBBCQBRLWUNSEJ-UHFFFAOYSA-N 206.201 1.358 0 50 BDAA CCN1N=C[C@@H](C(=O)Nc2cccc(C)c2)C1=O 1875370510 RNCICLRZCNDNEQ-NSHDSACASA-N 245.282 1.398 0 50 BDAA COc1ccc(C)nc1N1CCC(N)CC1 1166662161 LBBKJIAXPBXRRG-UHFFFAOYSA-N 221.304 1.326 0 50 BDAA Nc1cc(Br)cnc1C(=O)O 44682121 GXXIHPZAIYKHGG-UHFFFAOYSA-N 217.022 1.125 0 50 BDAA in-vitro C=CC(=O)N[C@H]1CCCO[C@@H]1CC(C)C 1353216028 QQCIGDYHTAGSSS-WDEREUQCSA-N 211.305 1.882 0 50 BDAA COC(=O)c1cc(C)nn1-c1ccc(OC)cc1 95100071 WHBAEJLTUOEEEH-UHFFFAOYSA-N 246.266 1.976 0 50 BDAA in-vitro CN(CCN1CCCCC1)Cc1cnn(C)c1 19338413 WFVSMZSMRVLAEQ-UHFFFAOYSA-N 236.363 1.338 0 50 BDAA CC(C)(C)OC(=O)N1CCC[C@H](CN)CC1 82350122 RBXNJDUXLOZOIR-JTQLQIEISA-N 228.336 1.982 0 50 BDAA in-vitro C[C@@H](Nc1cnccn1)[C@H](O)Cc1ccccc1 301799037 VJGIKYYZCWFDCW-DGCLKSJQSA-N 243.310 1.881 0 50 BDAA C[C@@H]1N(C(=O)c2ccnnc2)CCOC1(C)C 408003822 YJVXXFFXRMQODN-VIFPVBQESA-N 235.287 1.116 0 50 BDAA FC(F)CSc1nc2ncncc2[nH]1 274723279 GAENVTNHDYZIHH-UHFFFAOYSA-N 216.216 1.710 0 50 BDAA CCCCCOCC(=O)NC[C@H]1CCC(=O)O1 585128311 YMBMQXWVKLHCGO-SNVBAGLBSA-N 243.303 1.015 0 50 BDAA C[C@@H]1C[C@@H](NC(=O)CC2CCSCC2)CO1 563184391 FRZOHRPPMANNDQ-MWLCHTKSSA-N 243.372 1.813 0 50 BDAA CCN1C[C@H](CNC(=O)[C@H]2CC2(C)C)CC1=O 652835192 YRILBXLYXSCFBQ-VHSXEESVSA-N 238.331 1.017 0 50 BDAA CCO[C@H]1COC[C@@H]1Nc1nc(C)cc(C)n1 1704336353 MCDJCNALSVDAAV-QWRGUYRKSA-N 237.303 1.309 0 50 BDAA CCOC(=O)[C@@H]1CCc2ccccc2C1=O 4804383 DOKKVPGOHCOXLC-LLVKDONJSA-N 218.252 1.995 0 50 BDAA in-vitro O=C(c1ccsc1)N1C[C@@H](F)C[C@H]1CO 335236010 MPSDXXAUVVJYLH-IUCAKERBSA-N 229.276 1.293 0 50 BDAA O=C(O)[C@H]1CC[C@H](c2ccccc2)CN1 757123159 QPLXWXRHYMFLQF-WDEREUQCSA-N 205.257 1.607 0 50 BDAA NCc1ccncc1OCC(F)(F)F 162460242 ZXLYVWQBTJMWEM-UHFFFAOYSA-N 206.167 1.481 0 50 BDAA in-vitro C[C@H](CN)Cn1ccc(C(F)(F)F)n1 12357769 BASYXSJHXKSXBO-ZCFIWIBFSA-N 207.199 1.497 0 50 BDAA CCN(CC)CC(=O)Nc1ccccc1 16286658 BZOYWRSQDKFTPI-UHFFFAOYSA-N 206.289 1.967 0 50 BDAA O=Cc1ccc(OCCCN2CCOCC2)cc1 19201452 VQOGMXOCLIIIMA-UHFFFAOYSA-N 249.310 1.600 0 50 BDAA Oc1ccc(CN2CCOCC2)c2cccnc12 19346414 AKUILKRKGZEPQD-UHFFFAOYSA-N 244.294 1.773 0 50 BDAA CN1CCN(Cc2cccc(F)c2)CC1 19536377 HYNSEYRWDKTDMF-UHFFFAOYSA-N 208.280 1.573 0 50 BDAA Nc1ccc(C(=O)O)cc1-n1ccnc1 169064532 UEUQKAJBUGLUNI-UHFFFAOYSA-N 203.201 1.153 0 50 BDAA COC(C)(C)CNc1ncnc(N)c1Cl 225480021 RFHMRFIOEMZLGF-UHFFFAOYSA-N 230.699 1.549 0 50 BDAA CCOc1ccc(C(=O)NCCCOC)cc1 4666261 VANGBJSANYZKSV-UHFFFAOYSA-N 237.299 1.852 0 50 BDAA N[C@@H]1CCN(C(=O)CCCOc2ccccc2)C1 237979414 VRZXPXUOMMIZHU-GFCCVEGCSA-N 248.326 1.405 0 50 BDAA CC[C@H](O)CN1C(=O)C[C@](C)(CC(C)C)C1=O 156853350 LQRHWZILVBKDAZ-GWCFXTLKSA-N 241.331 1.569 0 50 BDAA C[C@@H]1C[C@H](O)CN(CC2CC(F)(F)C2)C1 335592061 ZTUOWMRSDZSDMB-SCZZXKLOSA-N 219.275 1.734 0 50 BDAA C[C@@H]1NCCN(C(=O)Cc2ccc(O)cc2)[C@@H]1C 379474724 YJONXHWFXMGUJG-WDEREUQCSA-N 248.326 1.144 0 50 BDAA Cn1[nH]c(-c2ccc3[nH]ccc3c2)nc1=O 2100544679 FBWCSLFLJIONTI-UHFFFAOYSA-N 214.228 1.257 0 50 BDAA CCc1cc2c(ncn3cnnc23)s1 72449 VPONHKYEEIKOLH-UHFFFAOYSA-N 204.258 1.901 0 50 BDAA O=C(Nc1ccccc1O)c1cnccn1 412079 BRBUXODJYTWKCY-UHFFFAOYSA-N 215.212 1.435 0 50 BDAA CCC(=O)Nc1ccc2c(c1)ncn2C 546607 ZNPCHJGLTHQFTM-UHFFFAOYSA-N 203.245 1.922 0 50 BDAA CCOC(=O)C(C(=O)OCC)=C(C)OCC 1761026 TWYCKMOLLPVQMA-UHFFFAOYSA-N 230.260 1.423 0 50 BDAA Cc1cccc(OC(=O)NCCOC(N)=O)c1 2836045 YRWYJIURNNLPPL-UHFFFAOYSA-N 238.243 1.179 0 50 BDAA O=C(O)Cc1ccc(NC(=O)[C@H]2CCCO2)cc1 2873715 IDUIRASIWVHIPF-LLVKDONJSA-N 249.266 1.431 0 50 BDAA Cc1cc(CN2CCOCC2)oc1C(=O)O 4974133 FBVMRIWZPZGUTN-UHFFFAOYSA-N 225.244 1.118 0 50 BDAA CCCn1nccc1Nc1nccc(=NC)[nH]1 2356160517 WDYIUOCXPUAHOD-UHFFFAOYSA-N 232.291 1.290 0 50 BDAA CCCC(=O)Nc1sccc1C(N)=O 4275768 QFUOJZBSCYPNSJ-UHFFFAOYSA-N 212.274 1.586 0 50 BDAA in-vitro Cc1cccc(CN2CCN(C=O)CC2)c1 23283398 SMBKDNWUMPJPLT-UHFFFAOYSA-N 218.300 1.269 0 50 BDAA COc1ccc(Cl)c(C(N)=O)c1F 39712997 AZUOJQIOSGRMMS-UHFFFAOYSA-N 203.600 1.587 0 50 BDAA O=C(O)COc1cccc2cnccc12 39334992 LBTFJCUQNGDFML-UHFFFAOYSA-N 203.197 1.698 0 50 BDAA in-vitro C[C@H](CCC1CC1)N[C@@H]1CCc2nnnn2CC1 333588782 UYNXJUHOCLRVOL-ZYHUDNBSSA-N 249.362 1.546 0 50 BDAA C[C@H]1C[C@@H](C)O[C@@H]1C(=O)N1CC(OC(F)F)C1 337624722 RAVQWONSASSDQU-OOZYFLPDSA-N 249.257 1.250 0 50 BDAA CN1CC[C@@H](C(=O)N2CC3(CCCCC3)C2)C1 334356497 NLZIHEJQTPJRMY-GFCCVEGCSA-N 236.359 1.731 0 50 BDAA CC[C@@H](O)CN1CCOC[C@@H]1c1cccn1C 131936135 DEKKVTWQEMOYOI-DGCLKSJQSA-N 238.331 1.169 0 50 BDAA CCCn1nccc1-c1ccc(NC2CC2)nn1 426489726 XBQDSANRQZNBPE-UHFFFAOYSA-N 243.314 2.324 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2C[C@H]3C[C@H]2[C@@H]1C3=O 238850458 BSRHWVOTMNLLAN-SGIHWFKDSA-N 237.299 1.831 0 50 BDAA CCn1cc(Cn2nc(C)cc2N)c(C)n1 95630512 WRPUHZIPUVTLKT-UHFFFAOYSA-N 219.292 1.347 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H](O)C(C)(C)C1 238136054 QFAFFVWCMNEYAN-QMMMGPOBSA-N 215.293 1.624 0 50 BDAA C[C@H](CC(F)(F)F)NCc1csnn1 231901540 SYPLBBKKLPVGLU-RXMQYKEDSA-N 225.239 1.969 0 50 BDAA COC(=O)c1cc([S@](=O)O)ccc1F 675062085 CVHIJDGPDVDAOE-UHFFFAOYSA-N 218.205 1.193 0 50 BDAA CC[C@@H](NC(=O)c1cc(C)on1)c1ncc(C)[nH]1 670464155 QOBVQEQIVYGSPA-SECBINFHSA-N 248.286 1.896 0 50 BDAA C=CC(=O)N1C[C@@]2(CCCO2)[C@@H]1C1CC1 863970436 JZPBGGDAWKVYSZ-RYUDHWBXSA-N 207.273 1.342 0 50 BDAA CN(C[C@H]1CCCO1)c1cc(C2CC2)[nH]n1 1875272442 KJULMUCRXYNVOZ-SNVBAGLBSA-N 221.304 1.902 0 50 BDAA C[C@H]1CN(Cc2cccn2C(F)F)CC(=O)N1 952878188 ZNVDQEMDQBVXRB-QMMMGPOBSA-N 243.257 1.204 0 50 BDAA C[C@H]1CCCN(CC(=O)NC[C@H]2CCCO2)C1 241515563 OGHGHPZBORJKGP-NWDGAFQWSA-N 240.347 1.014 0 50 BDAA N[C@H]1Cc2cc(Br)cnc2C1 1772716058 MKDBCBNYWDANBQ-ZETCQYMHSA-N 213.078 1.270 0 50 BDAA OC[C@H](O)CSc1cnc2ccccc2n1 86659903 JPYXGVIUCICBKL-QMMMGPOBSA-N 236.296 1.075 0 50 BDAA CO[C@@H](C)C1=NN(c2ncccc2C)C(=O)C1 899353153 UPHKIWHWYIJPFA-VIFPVBQESA-N 233.271 1.518 0 50 BDAA CCN(CCO)C(=O)[C@@H]1CCCO[C@@H]1C(C)C 408474692 KCRHJAMIFCZXBI-VXGBXAGGSA-N 243.347 1.278 0 50 BDAA CCCCN(CCO)Cc1ccnc(F)c1 725241777 PKCCDAHENNSUAI-UHFFFAOYSA-N 226.295 1.815 0 50 BDAA CCCCS(=O)(=O)N[C@H]1CC[C@@H](OC)C1 191046203 ODBVJSSQKWKDCP-VHSXEESVSA-N 235.349 1.273 0 50 BDAA C[C@@H]1CNC[C@@H](NC(=O)OC(C)(C)C)C1 40435193 CNALVHVMBXLLIY-IUCAKERBSA-N 214.309 1.509 0 50 BDAA in-vitro O=C1CCCN1Cc1cn(C2CCCC2)nn1 585091513 PKVPICBPHCYBCY-UHFFFAOYSA-N 234.303 1.516 0 50 BDAA CC(=O)N1CCC[C@H](CNc2cc(C)ncn2)C1 684597732 XZSGFZQUPGRREY-GFCCVEGCSA-N 248.330 1.455 0 50 BDAA CC[C@@H](C(=O)O)N(C)C(=O)Cc1cncs1 653343875 HSGUZSSDWOSKQA-QMMMGPOBSA-N 242.300 1.007 0 50 BDAA C/C=C(/C)C(=O)N1CCCC[C@H]1C(=O)O 195545101 ZDZTUCVBXIMEBN-CHDHTGKKSA-N 211.261 1.418 0 50 BDAA CC[C@H]1CCCN(C(=O)c2cncc(=O)[nH]2)CC1 1506410873 GIYMDXULWOSVOD-JTQLQIEISA-N 249.314 1.422 0 50 BDAA c1cn([C@H]2CCOC2)c(-c2cnsc2)n1 1857711812 NAQMRKMKLRWNDY-VIFPVBQESA-N 221.285 1.968 0 50 BDAA Cc1ccc(C)c([C@@H](C(=O)O)N2CC(O)C2)c1 1529186632 IUWRMQNDCLNGHV-LBPRGKRZSA-N 235.283 1.106 0 50 BDAA O=C(OCc1ccccc1)N1CC[C@@H](CO)C1 4204201 ZRMWRJLLAVAFQP-GFCCVEGCSA-N 235.283 1.637 0 50 BDAA in-vitro C=CC(=O)NCc1cc(F)c(F)c(F)c1 1875367640 ZEPZBJDICFWGQX-UHFFFAOYSA-N 215.174 1.906 0 50 BDAA C[C@@H](C(=O)NCc1ccccc1F)C1CNC1 163841744 HRENFJGVPWBVNT-SECBINFHSA-N 236.290 1.297 0 50 BDAA CN(C)Cc1nnc(N2C[C@H]3CC=CC[C@H]3C2)o1 1772703207 CYLPLAAEHZKFEO-PHIMTYICSA-N 248.330 1.534 0 50 BDAA O=C(C[C@@H]1CC1(F)F)N1C[C@H]2C[C@H](O)C[C@H]2C1 1775979979 QUDSTPGEVKJFDO-RGOKHQFPSA-N 245.269 1.261 0 50 BDAA CCOC(=O)[C@H](Cc1ccc(O)cc1)OCC 12649445 NEJJCKFYYBEQRQ-LBPRGKRZSA-N 238.283 1.903 0 50 BDAA CC(C)(C)OC(=O)NC[C@H]1CNCC12CC2 165261668 HOVWKJWUCRVIBO-SECBINFHSA-N 226.320 1.511 0 50 BDAA COC(=O)c1ncsc1Br 8698521 AUJMFWXVFMHABB-UHFFFAOYSA-N 222.063 1.692 0 50 BDAA in-vitro Cc1nnc(=NC[C@@H]2C[C@H]2C2CCC2)[nH]c1C 333487807 QIMKDBJSIFNUIQ-RYUDHWBXSA-N 232.331 1.758 0 50 BDAA Nc1nncn1C(=O)c1ccccc1Cl 468324 KUQKTSMLGPQNNE-UHFFFAOYSA-N 222.635 1.202 0 50 BDAA CCC(=O)NCc1nc2ccccc2[nH]1 1927043 SMZKEYPEAAFJOT-UHFFFAOYSA-N 203.245 1.589 0 50 BDAA O[C@]1(C(Cl)(Cl)Cl)CC=NO1 4280695 VHZMBXBPSPAPRH-GSVOUGTGSA-N 204.440 1.451 0 50 BDAA C=Cn1cc(I)cn1 29865927 ZBUGBGHFOYSENG-UHFFFAOYSA-N 220.013 1.588 0 50 BDAA in-vitro CNC(=O)COc1ccc(-n2cc(C)cn2)cc1 65395584 VAIUBRVYTKQRQM-UHFFFAOYSA-N 245.282 1.306 0 50 BDAA NS(=O)(=O)c1cc(Cl)c(F)c(Cl)c1 36533167 LFKZJSPGKPVFHW-UHFFFAOYSA-N 244.074 1.780 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2CC(=O)C[C@H]2C1 34597799 GGNDIMLSSMWKDR-DTORHVGOSA-N 225.288 1.832 0 50 BDAA O=C([C@@H]1CC12CC2)N1CC[C@@H](O)C12CCCC2 335031383 TWYGVNVCXPMPNV-WDEREUQCSA-N 235.327 1.693 0 50 BDAA O=C(N[C@@H]1CC12CC2)[C@H]1CC12CCNCC2 335029821 OIFLJVKIYQJUTH-NXEZZACHSA-N 220.316 1.045 0 50 BDAA FC(F)(F)c1cc(N2CCNCC2)ccn1 86014433 NRDVZOMLLMJECP-UHFFFAOYSA-N 231.221 1.510 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@H](F)[C@@H](O)C1 49587214 FZAKOAFETOZBLC-YUMQZZPRSA-N 219.256 1.326 0 50 BDAA CC1(C)CN(Cc2cncnc2)C[C@]1(C)O 91462432 CRNAZCSUICAFTQ-LBPRGKRZSA-N 221.304 1.069 0 50 BDAA CC(=O)C[C@H](C(C)=O)C(=O)OC(C)(C)C 238124972 CHAMKNSLGLXNAG-SECBINFHSA-N 214.261 1.512 0 50 BDAA Cc1noc(NC(=O)N[C@H]2CC2(C)C)n1 296770109 JMVJRJWXIMPCLH-LURJTMIESA-N 210.237 1.298 0 50 BDAA O=c1c2c(F)cccc2ncn1[C@@H]1CCCNC1 258180552 LYMVVYACDRXAQL-SECBINFHSA-N 247.273 1.460 0 50 BDAA COC(=O)COc1ccsc1C(C)=O 184527009 QOCNIYUVJZAAIM-UHFFFAOYSA-N 214.242 1.503 0 50 BDAA CCOCC(=O)NCc1ccccc1Cl 2851068 GGTAOLFORURTGS-UHFFFAOYSA-N 227.691 1.993 0 50 BDAA CC(C)(C)OC(=O)NC(=N)c1nccs1 953095066 BJYCKMFPGDMOHL-UHFFFAOYSA-N 227.289 1.993 0 50 BDAA C[C@@H]1C[C@H]1N=c1[nH]nc(-c2cccnc2)s1 1875318686 LTNBRPNQUGHAPN-VXNVDRBHSA-N 232.312 1.842 0 50 BDAA C=CC(=O)N1C[C@H](NC(C)=O)Cc2ccccc21 1875366640 GEOGLHITJLYWLJ-GFCCVEGCSA-N 244.294 1.266 0 50 BDAA CC(C)(C)OC(=O)NC1([C@H]2CCNC2)CC1 59718807 QJTCVIHNVLALCL-VIFPVBQESA-N 226.320 1.653 0 50 BDAA in-vitro OC[C@H](O)CSC/C=C/c1ccccc1 86660545 XHSMXLXPVXBZHK-NTYUQYKDSA-N 224.325 1.786 0 50 BDAA Cc1cc(N2CC[C@H](C)[C@@H]2C)n2ncnc2n1 301481493 DWZSEEURDLFULH-WPRPVWTQSA-N 231.303 1.667 0 50 BDAA C/C=C(\C)C(=O)N(CCC(=O)O)C(C)C 222161948 PAXJPMWRODRQHA-WEVVVXLNSA-N 213.277 1.664 0 50 BDAA CCN(CC)C(=O)NC[C@@H](O)c1ccsc1 170078469 QYDOOCUHLYKREL-SNVBAGLBSA-N 242.344 1.833 0 50 BDAA CCc1noc(C)c1COc1cnn(C)c1 278628629 KLCPPJKCBRUKAL-UHFFFAOYSA-N 221.260 1.858 0 50 BDAA C[C@H]1OCCC[C@@H]1C(=O)N(C)c1cccnc1 191643052 NAFJFJWJWJNOLN-PWSUYJOCSA-N 234.299 1.860 0 50 BDAA C[C@H]1CCCC[C@@H]1OCC(=O)N1CC[C@@H](N)C1 237545946 KYNCUGOBBODYQY-TUAOUCFPSA-N 240.347 1.141 0 50 BDAA O[C@H]1CN(Cc2ccsc2)C[C@@H]1F 1616157652 PFZKTCUJUHRKTE-IUCAKERBSA-N 201.266 1.263 0 50 BDAA COC(=O)CC1CCN(Cc2cccnc2)CC1 15423834 VNODNNATQNQAGU-UHFFFAOYSA-N 248.326 1.857 0 50 BDAA O=C(O)C1(N2CCOCC2)CCCCC1 19093614 VATDMNDBMBWXNA-UHFFFAOYSA-N 213.277 1.106 0 50 BDAA O=C(CN1CCOCC1)c1ccccc1 19313947 PXOGBEAGHDNDDM-UHFFFAOYSA-N 205.257 1.202 0 50 BDAA c1ccc(COc2ncnc3[nH]cnc23)cc1 395505 ZZZXGPGVDJDFCJ-UHFFFAOYSA-N 226.239 1.932 0 50 BDAA in-vitro Nc1ccccc1NC(=O)c1ccncc1 873965 QBPHVELTLHFPNF-UHFFFAOYSA-N 213.240 1.916 0 50 BDAA in-vitro CCN(CC)C(=O)N1CCC(C(=O)OC)CC1 4840671 XHWIKKKOTAQKNX-UHFFFAOYSA-N 242.319 1.333 0 50 BDAA CO[C@H](C)c1noc(COc2cncnc2)n1 901706303 KOOZEWFUYJWTNW-SSDOTTSWSA-N 236.231 1.146 0 50 BDAA CCn1ncc(CNc2nc(C(C)C)no2)n1 840878461 DEXWNBRXXPZDBK-UHFFFAOYSA-N 236.279 1.417 0 50 BDAA CC1(C)CNC(=O)[C@H]1NCc1ncc(C2CC2)o1 931655611 ZIWAZCDEHWHLMI-LLVKDONJSA-N 249.314 1.166 0 50 BDAA C[C@@H]1CN(C[C@@H](O)C(F)(F)F)CCCO1 225432627 RJGXMZJLYVNRMT-HTQZYQBOSA-N 227.226 1.020 0 50 BDAA CC[C@H](C)N(CC(=O)O)C(=O)C(F)=C(C)C 225479829 MZTPVSBZPHDNSU-QMMMGPOBSA-N 231.267 1.962 0 50 BDAA COC(=O)CCCN[C@]1(C)CCO[C@@H]1C 234530419 IJWPMOZAUYWHEL-MWLCHTKSSA-N 215.293 1.097 0 50 BDAA CCn1nccc1CN1CCC[C@@H]([C@H](C)O)C1 253370524 RYCHEEHJNIKPGP-NWDGAFQWSA-N 237.347 1.496 0 50 BDAA O=C(Nc1ccc2[nH]ncc2c1)N1CC[C@@H](O)C1 299802972 SZOVEVAZIJHRIT-SNVBAGLBSA-N 246.270 1.161 0 50 BDAA Cc1cc(CN2CCC3(CCN(C)C3)CC2)[nH]n1 65464242 QFUPWYQENRANJX-UHFFFAOYSA-N 248.374 1.636 0 50 BDAA COc1ccccc1[C@H]1OC(=O)C[C@H]1C(=O)O 132596 LMMNYYZCVYAOOF-LDYMZIIASA-N 236.223 1.384 0 50 BDAA biogenic COc1ccc(-n2c(C)cc(C)nc2=O)cc1 190273 ZXTXPQWMNWTARR-UHFFFAOYSA-N 230.267 1.858 0 50 BDAA CC(=O)N[C@H]1CC[C@@](C(=O)O)(c2ccccc2)C1 328194 BBNRPFXNYBFATO-JSGCOSHPSA-N 247.294 1.698 0 50 BDAA NC(=O)CNC(=O)c1cccc2ccccc12 409095 CLSJHAOYMNYLLT-UHFFFAOYSA-N 228.251 1.055 0 50 BDAA CCSc1nnc(-c2cccs2)n1N 2581597 UWTQTJQKRFIQDP-UHFFFAOYSA-N 226.330 1.832 0 50 BDAA in-vitro CN1CC[C@@H](c2ccc(F)cc2)[C@H](CO)C1 2529787 CXRHUYYZISIIMT-AAEUAGOBSA-N 223.291 1.853 0 50 BDAA in-vitro OCCCNc1cc(-c2ccccc2)ncn1 2611564 GYULUNJKQLGRIX-UHFFFAOYSA-N 229.283 1.938 0 50 BDAA Cc1nc(NCCO)c2c3c(sc2n1)CCC3 3174034 LFQZUZGWXABXMH-UHFFFAOYSA-N 249.339 1.893 0 50 BDAA O=C(CN1CCCCC1)N[C@@H]1C[C@H]2CC[C@H]1C2 101760779 BBTYFCPQRWVXFQ-RWMBFGLXSA-N 236.359 1.777 0 50 BDAA CCn1cc(CNc2nnc(C)o2)cn1 134429402 MDZRIXQIVQENRH-UHFFFAOYSA-N 207.237 1.207 0 50 BDAA O=C1NC(=O)[C@@H]2CC[C@H](c3ccccc3)C[C@H]12 102320688 SHLALXCFPAKZHG-TUAOUCFPSA-N 229.279 1.843 0 50 BDAA CSc1cccc(CNC(=O)CC(=O)O)c1 20863775 VTKQSXVOEZVCLF-UHFFFAOYSA-N 239.296 1.499 0 50 BDAA O=Cc1ccc(-c2ccc(C=O)cn2)nc1 2506520 SUQGULAGAKSTIB-UHFFFAOYSA-N 212.208 1.769 0 50 BDAA CNCc1ccc(NC(=O)[C@@H](C)C(=O)O)cc1 1327398836 LATNHISKKVDLJJ-MRVPVSSYSA-N 236.271 1.065 0 50 BDAA O=C(O)CCNC(=O)N1CCC2(CCCC2)C1 304383476 LEYNNDCWJURVGF-UHFFFAOYSA-N 240.303 1.437 0 50 BDAA Cc1noc(CCC(=O)Nc2ccccn2)n1 12463250 WAEASGJAHKGUPI-UHFFFAOYSA-N 232.243 1.344 0 50 BDAA CC(C)C[C@@]1(CO)CCCN(CC(=O)O)C1 67881670 MXXPXCIZHJFOLP-LBPRGKRZSA-N 229.320 1.192 0 50 BDAA Cn1nc(C(F)(F)F)cc1C(=O)n1cccn1 376003 YWDVSNNDCAWNIJ-UHFFFAOYSA-N 244.176 1.324 0 50 BDAA O[C@@H]1C2c3ccccc3C(c3ccccc32)[C@H]1O 391008 PVCRDGNYGWVRCO-QDIHITRGSA-N 238.286 1.999 0 50 BDAA biogenic COC(=O)NS(=O)(=O)c1ccc(Cl)cc1 1512442 FCMYFMSWNFVHAC-UHFFFAOYSA-N 249.675 1.385 0 50 BDAA O=C(O)Cc1ccc(O)c(Br)c1 2566063 BFVCOQXPSXVGPS-UHFFFAOYSA-N 231.045 1.782 0 50 BDAA biogenic,in-vitro O=Cc1cn(-c2ccc(Cl)cc2)nn1 3844470 QMQRIACXYRMOBZ-UHFFFAOYSA-N 207.620 1.733 0 50 BDAA biogenic CCc1ncnc(N(C)CCCC(=O)O)c1F 234160379 LKHNGLOLRBQJRS-UHFFFAOYSA-N 241.266 1.479 0 50 BDAA C[C@H]1OCC[C@@H]1S(=O)(=O)CC1CCCC1 126122812 FVHANYVWKHUHHH-KOLCDFICSA-N 232.345 1.769 0 50 BDAA CC[C@@]1(C)CNCCN1C(=O)OC(C)(C)C 212200479 ACCKHWZZOYMQBR-LBPRGKRZSA-N 228.336 1.995 0 50 BDAA O=C(NC[C@@H]1CC12CC2)c1cc(F)c[nH]1 334910862 PSWZOWFXSZGEPD-ZETCQYMHSA-N 208.236 1.684 0 50 BDAA O=C(Nc1ccccn1)N1CC[C@@H]2OCC[C@@H]2C1 335410333 PQLVDNCAQQPPCL-MNOVXSKESA-N 247.298 1.724 0 50 BDAA O=c1cc[nH]c2cc(Br)cnc12 82292229 XYJDSGQWBGLNRG-UHFFFAOYSA-N 225.045 1.686 0 50 BDAA O=C(O)c1c(O)c2cc(Cl)ccc2[nH]c1=O 145768659 UROOLQGJUTVWFE-UHFFFAOYSA-N 239.614 1.585 0 50 BDAA CC1CCC(OCCCNC(=N)N)CC1 95918044 OTVPAXQENJLJMU-UHFFFAOYSA-N 213.325 1.455 0 50 BDAA Cc1nccn1CCCN1C[C@@H](C)[C@@](C)(O)C1 91951900 QUJAEJCOQBPNKE-YPMHNXCESA-N 237.347 1.284 0 50 BDAA O=C1NCCN1c1ccc(OC(F)F)cc1 169079066 XKXDDMUFGMELHG-UHFFFAOYSA-N 228.198 1.818 0 50 BDAA O=C(NC1(CO)CC1)OCc1ccccc1 45673165 VAZQQRNYILEOGE-UHFFFAOYSA-N 221.256 1.438 0 50 BDAA in-vitro CCOC(=O)c1ccc(S(C)(=O)=O)cc1F 90470754 JEGVAJVWNFGOCE-UHFFFAOYSA-N 246.259 1.406 0 50 BDAA in-vitro CCSCC[C@@H](C)NC(=O)c1cncnc1 274016254 VOSXWTYDBFQUFD-SECBINFHSA-N 239.344 1.738 0 50 BDAA O=C(O)CC1(NC(=O)C2CC=CC2)CC1 398305926 PHOBNBWNLMRBSP-UHFFFAOYSA-N 209.245 1.076 0 50 BDAA Cn1cc(OCc2ncc(C3CC3)o2)cn1 278769868 YEHYPOBXAAOMBY-UHFFFAOYSA-N 219.244 1.865 0 50 BDAA O=C(N[C@@H]1CCc2ccccc2C1)c1cc[nH]n1 170623606 LTLIZUZHKMMXMH-GFCCVEGCSA-N 241.294 1.697 0 50 BDAA CC(C)(C)N1C(=O)COc2ncccc21 39961380 NXHJESYEVATZBG-UHFFFAOYSA-N 206.245 1.606 0 50 BDAA in-vitro COC(=O)C1(Cn2cc3c(n2)C(=O)CCC3)CC1 585122972 LWAYVCQCRJRKIC-UHFFFAOYSA-N 248.282 1.355 0 50 BDAA CC(=O)c1ccc(N[C@@H]2CCC[C@@H]2O)nc1 195575454 BBKDZZFBXRTQGH-MNOVXSKESA-N 220.272 1.610 0 50 BDAA COCCc1csc(-c2cc[nH]n2)n1 753647167 SPWLYBXNBYCBSS-UHFFFAOYSA-N 209.274 1.722 0 50 BDAA CCCC[C@@H]1C=CCN1C(=O)CCNC(C)=O 1506425965 ICUSPHISYHRFPO-GFCCVEGCSA-N 238.331 1.470 0 50 BDAA CC(C)COc1c(OCC(C)C)c(=O)c1=O 206234658 UGIREZQLXZTHDM-UHFFFAOYSA-N 226.272 1.352 0 50 BDAA C=CC(=O)N[C@H](C)C(=O)N1CCCC[C@@H]1C 1120459802 MEJPZVQQTHPQQW-VHSXEESVSA-N 224.304 1.078 0 50 BDAA C=CC(=O)NC[C@@H]1CCCN(CC2CC2)C1 1120553260 WAFVZOJQZYXKAK-LBPRGKRZSA-N 222.332 1.411 0 50 BDAA O[C@H](Cc1cnccn1)c1ccccc1 1494967 GCLRAFFYSKHBNT-GFCCVEGCSA-N 200.241 1.753 0 50 BDAA in-vitro COc1cc(C)nc(NCCc2cc[nH]n2)n1 714530311 CWWYJUXRMPZYBV-UHFFFAOYSA-N 233.275 1.171 0 50 BDAA O=C(c1cc(F)c[nH]1)N1CCC[C@@H]1CF 335977115 PZDCKSWRQBBBRF-MRVPVSSYSA-N 214.215 1.728 0 50 BDAA CCN(C[C@H](C)O)C(=O)c1cc2cccn2cn1 1875271695 ADLWCJSCUHDGQN-JTQLQIEISA-N 247.298 1.177 0 50 BDAA C[C@@H](CO)NCc1cnn(Cc2ccccc2)c1 35624241 IOEOGIAAKPDVAL-LBPRGKRZSA-N 245.326 1.402 0 50 BDAA O=C(O)[C@H](c1ccccc1)[C@H]1CCCCN1 5934432 INGSNVSERUZOAK-VXGBXAGGSA-N 219.284 1.997 0 50 BDAA endogenous,world CN1CCN(C(=O)c2ccc(Cl)cc2)CC1 19300190 YCIAPKMXCFQOTE-UHFFFAOYSA-N 238.718 1.728 0 50 BDAA COC/C(C)=C/Cn1cnc2nccnc21 901586087 MPISLSFICYCKOZ-YCRREMRBSA-N 218.260 1.419 0 50 BDAA OCC1(CNC2C[C@H]3CCC[C@H](C2)C3)COC1 1875281359 LXSCHXIMUDYRNK-RYUDHWBXSA-N 239.359 1.554 0 50 BDAA COCc1ccc(C(=O)N2CC[C@@H](N)C2)cc1 237204782 YLWQGIFVEFWQBL-GFCCVEGCSA-N 234.299 1.006 0 50 BDAA CCCOC(=O)NCC(C)(C)CCCO 308990271 VTUVIRDXJDUFEQ-UHFFFAOYSA-N 217.309 1.921 0 50 BDAA CC(=O)N(C)C1CC(C)(C)NC(C)(C)C1 140661 QYBGPRUWZOJBBR-UHFFFAOYSA-N 212.337 1.774 0 50 BDAA O=C(Cc1cccs1)N1CCOCC1 282995 YQYAJHBIKRXEGG-UHFFFAOYSA-N 211.286 1.149 0 50 BDAA CC(=O)N1CCC[C@@]1(C(=O)O)c1ccccc1 229933 HPDYRXSDZGHOHS-ZDUSSCGKSA-N 233.267 1.609 0 50 BDAA C[C@H](NC(=O)C1CCCC1)[C@H]1CCCO1 6700395 BMYPTNSDCPURAO-GXSJLCMTSA-N 211.305 1.860 0 50 BDAA O=C(O)[C@@H]1[C@@H](C(=O)NC2CCCC2)[C@H]2C=C[C@H]1C2 100224379 GZOFISGEEDYDIM-QSFUFRPTSA-N 249.310 1.568 0 50 BDAA O=C1N=C(O)N=C(O)[C@@H]1C1CCCCC1 8737842 RATSVJLVTJDKSI-UHFFFAOYSA-N 210.233 1.594 0 50 BDAA Cc1noc(C)c1COC[C@H]1CCCNC1 51815175 MDBYZGCXBKFZDA-NSHDSACASA-N 224.304 1.808 0 50 BDAA COC(=O)[C@@H](N)c1ccc(Br)cc1 20246910 YERRTOUSFSZICJ-QMMMGPOBSA-N 244.088 1.622 0 50 BDAA CCOc1ncccc1-c1ccc(C(N)=O)cn1 67850203 OROAFZJPEMWBEG-UHFFFAOYSA-N 243.266 1.641 0 50 BDAA O[C@H]1[C@H]2CC[C@@H]1CN(Cc1ccccc1)C2 116898560 QBGJTVIWVSLDFA-BTTYYORXSA-N 217.312 1.889 0 50 BDAA Nc1nc(O)nc(/C=C/c2ccccc2)n1 22016098 FPNNFFHVZVYLFF-VOTSOKGWSA-N 214.228 1.330 0 50 BDAA C[C@@H]1CC[C@@H](N[C@H]2CCCCNC2=O)C1 252172680 RLFHTJXOVOJYET-MXWKQRLJSA-N 210.321 1.433 0 50 BDAA CN1CCCN(C(=O)c2ccccc2F)CC1 6699325 YXHSUKGBFJXWJG-UHFFFAOYSA-N 236.290 1.603 0 50 BDAA CCO[P@](C)(=O)CN1CCC[C@@H]1C(=O)OC 71929042 UUYDLJWVHSYLDB-ABKXIKBNSA-N 249.247 1.526 0 50 BDAA O=C(NC1C[C@@H]2C[C@H]2C1)c1snnc1C1CC1 333386669 CHDKRUUBHXUFPB-YUMQZZPRSA-N 249.339 1.944 0 50 BDAA CS(=O)(=O)N1CC2(CCC2)[C@@H]1c1ccco1 334687095 JLQFMLZROYHCED-JTQLQIEISA-N 241.312 1.766 0 50 BDAA CNc1nc(-c2cccnc2)ncc1F 32590255 IPFGRLOXNBNRIE-UHFFFAOYSA-N 204.208 1.719 0 50 BDAA c1cc2c(cc1N[C@H]1CCCNC1)OCCO2 43324141 MCBAWRWVTZMMQS-NSHDSACASA-N 234.299 1.622 0 50 BDAA C=C(NC(=O)OC(C)(C)C)C(=O)OC(C)C 147379351 DBFKOTHXYXZVFO-UHFFFAOYSA-N 229.276 1.976 0 50 BDAA CCCc1cc(-c2nc([C@@H]3CCOC3)no2)[nH]n1 96180189 VLINFVXZTWXQPF-MRVPVSSYSA-N 248.286 1.916 0 50 BDAA Cn1c([N+](=O)[O-])cnc1NCC(C)(C)C 380029064 ZYZVMCJXSVAQPJ-UHFFFAOYSA-N 212.253 1.786 0 50 BDAA CC/C=C\CCCN1C[C@H](O)[C@@H](N(C)C)C1 822293501 BPKYKRCHUAJUSW-IBPBTGAJSA-N 226.364 1.340 0 50 BDAA C=CC(=O)N[C@H]1C[C@]1(F)c1ccccc1 863970613 ORIJTPWEUSWVAG-JQWIXIFHSA-N 205.232 1.926 0 50 BDAA O=Cc1ccccc1OCCn1ccnc1 19094269 HDOBVIZMPKDVFK-UHFFFAOYSA-N 216.240 1.775 0 50 BDAA Cc1cc(NC(=O)C2CCC2)n(CC(=O)O)n1 1875286507 WIEBLUSHRGUXQP-UHFFFAOYSA-N 237.259 1.015 0 50 BDAA C=CC(=O)N[C@H](CCO)c1ccc2c(c1)OCO2 1875376245 PRZYQHCYEUOHTO-SNVBAGLBSA-N 249.266 1.141 0 50 BDAA CC(C)[C@H](N)C1(O)CC(C)(C)NC(C)(C)C1 958528496 OYAGVKOBFLZHAV-JTQLQIEISA-N 228.380 1.641 0 50 BDAA O=C1Cc2ncc(Br)cc2N1 44712919 XRHPMEPZCXLPSM-UHFFFAOYSA-N 213.034 1.339 0 50 BDAA in-vitro Cc1nccn1CCCN1CCN2CCC[C@@H]2C1 244691756 JISWJSHOCAHONO-CQSZACIVSA-N 248.374 1.362 0 50 BDAA C=CC(=O)N[C@H]1CCC[C@H]1Cc1cnn(C)c1 1335287124 KGLUFNFQXPQXSG-RYUDHWBXSA-N 233.315 1.434 0 50 BDAA Cc1nc(C(=O)NC2CC(F)(F)C2)c[nH]1 277191043 BSYJCPHSDIPGTP-UHFFFAOYSA-N 215.203 1.246 0 50 BDAA C[C@H](C(=O)N1CCN[C@H](C)C1)c1cccnc1 188396407 XVNZIVOEWAFDQZ-MNOVXSKESA-N 233.315 1.005 0 50 BDAA CCc1nn(C)c(NC(=O)CCC(=O)O)c1C 1529173884 QYXWMNDHIBFPNE-UHFFFAOYSA-N 239.275 1.094 0 50 BDAA Cc1nn(Cc2ccccc2)c(N)c1C(=O)O 225393589 FHFRBUYYBLGCFE-UHFFFAOYSA-N 231.255 1.520 0 50 BDAA in-vitro CCOC(=O)c1cc(Br)no1 2523039 BLFWSORQDIUISI-UHFFFAOYSA-N 220.022 1.614 0 50 BDAA in-vitro C[C@H]1CN(C(=O)OCc2ccccc2)C[C@H]1N 142678703 ZSIMEKCEGXWPDZ-CMPLNLGQSA-N 234.299 1.602 0 50 BDAA COc1ccc(C(=O)CSc2ncn[nH]2)cc1 5729784 UAGDMDMGLFBFPG-UHFFFAOYSA-N 249.295 1.788 0 50 BDAA CC(C)(C(=O)Nc1cnn[nH]1)c1cnsc1 2325799179 ZXJXZPWOHOFBGG-UHFFFAOYSA-N 237.288 1.178 0 50 BDAA C[C@@H]1CC(Nc2ccccc2N)=CC(=O)O1 13858339 OGANDQBYBDXYGY-MRVPVSSYSA-N 218.256 1.900 0 50 BDAA C[C@@H](CCn1cccn1)NCCc1cnn(C)c1 158671335 WVMRGOPGWSEFMG-LBPRGKRZSA-N 247.346 1.228 0 50 BDAA Cc1cc(S(N)(=O)=O)ccc1Cl 1748016 MKXKYHVXYMZWIP-UHFFFAOYSA-N 205.666 1.296 0 50 BDAA in-vitro Cc1cc2nc(NO)c(=O)[nH]c2cc1C 8729959 SOKZJPKJRSYNSB-UHFFFAOYSA-N 205.217 1.341 0 50 BDAA in-vitro Cn1ccnc1CN1CC(C)(C)CC[C@@H]1CO 621378084 NAGDEFZAEXSJHS-LLVKDONJSA-N 237.347 1.403 0 50 BDAA CC(C)Oc1cccc(-c2nc(=O)n(C)[nH]2)c1 2100548068 TWLFXSJVGOYKTR-UHFFFAOYSA-N 233.271 1.563 0 50 BDAA CC(C)Cn1cc(F)c(=O)n(CC(C)C)c1=O 195068 PDAXEIUBJGVEQL-UHFFFAOYSA-N 242.294 1.461 0 50 BDAA O=C(Cc1cccs1)NC[C@H]1CCCO1 373149 FBBGQQWNZLUCCK-SECBINFHSA-N 225.313 1.586 0 50 BDAA CCCN1CCC(N2CCCC[C@H]2CO)CC1 757683 ACCUNGAPAYSHEG-AWEZNQCLSA-N 240.391 1.708 0 50 BDAA Cc1ccccc1N[C@H]1SC(=O)NC1=O 969683 FHDMQTCVTPKBMD-VIFPVBQESA-N 222.269 1.716 0 50 BDAA Cc1ccccc1NC(=O)C(=O)NC(C)C 2993427 XUFFOZJQABXZOY-UHFFFAOYSA-N 220.272 1.458 0 50 BDAA CNC[C@H]1CCN(Cc2ccccc2)C1 4203930 ZSYALYBRMVKYAS-CYBMUJFWSA-N 204.317 1.728 0 50 BDAA C[C@H]1CC(=O)CC[C@H]1C(=O)Nc1nncs1 134376524 HCAMDHNQWLYAPI-POYBYMJQSA-N 239.300 1.482 0 50 BDAA Cc1ccnc(N(C)C[C@@H]2CCCN2C)n1 420643395 XKABRAZFPWYCMA-NSHDSACASA-N 220.320 1.315 0 50 BDAA Cn1cncc1CNCc1cccc2c1OCO2 112342121 OZFAXFHQCQWEOQ-UHFFFAOYSA-N 245.282 1.439 0 50 BDAA CCOC(=O)c1cccnc1C(=O)OCC 8729941 LIVYVINPLCASPD-UHFFFAOYSA-N 223.228 1.435 0 50 BDAA biogenic,in-vitro C[C@@H](C(=O)O)C(=O)Nc1ccc2c(c1)CCC2 229331275 QJEOIFCLEJKNLQ-MRVPVSSYSA-N 233.267 1.835 0 50 BDAA O=C(OCc1ccccc1)c1ccc(=O)[nH]c1 2583429 HGBIRINXNOIQIR-UHFFFAOYSA-N 229.235 1.732 0 50 BDAA Cc1ncn(C[C@@](C)(O)C(F)(F)F)c1C 282057752 ZSTCFEOGKBJWES-MRVPVSSYSA-N 222.210 1.813 0 50 BDAA C[C@@H]1C[C@@H]1c1ccc(CN2CC[C@@H](C(N)=O)C2)o1 245505011 LIXVZCYTAONWGY-FOGDFJRCSA-N 248.326 1.710 0 50 BDAA CCc1cnccc1C(=O)N1CCOCC[C@H]1C 363837231 WEOCYRQREHNTMC-LLVKDONJSA-N 248.326 1.895 0 50 BDAA COC(=O)c1ccccc1-c1cnc(N)cn1 32587164 DEQLVOLOEQWUQG-UHFFFAOYSA-N 229.239 1.512 0 50 BDAA CO[C@@H]1CN(C(=O)CSC2CC2)CC[C@@H]1C 451013819 HAFAECVWLJWNID-GXSJLCMTSA-N 243.372 1.765 0 50 BDAA Cc1nn(C)c(C)c1[C@H](C)NC1CCOCC1 45169959 QUHMSWNASMRSTH-VIFPVBQESA-N 237.347 1.867 0 50 BDAA Cc1ccccc1/C=C/C(=O)N1CCNC[C@H]1C 178495343 LHBWRYPAVILGFU-SBDDDAINSA-N 244.338 1.829 0 50 BDAA Clc1nc(Br)cn2cnnc12 95616313 ZLJLYILYSDGQLY-UHFFFAOYSA-N 233.456 1.540 0 50 BDAA CCCC(=O)NCCc1ncccc1C 295749689 AYIVKMBNOQCCFL-UHFFFAOYSA-N 206.289 1.849 0 50 BDAA CC(C)N[C@@H](c1ccccn1)[C@H]1C[C@H](O)C1 240203823 JTSZVAIXOFODKL-NQBHXWOUSA-N 220.316 1.892 0 50 BDAA COCC1(CC(=O)N2C[C@H]3C[C@H]3C2)CC1 628519470 XQRBGADJRVYPEL-AOOOYVTPSA-N 209.289 1.281 0 50 BDAA N[C@@H]([C@@H]1Cc2ccccc2C1=O)C(F)(F)F 263620191 UOYRXIFPAMMXMH-SCZZXKLOSA-N 229.201 1.931 0 50 BDAA N[C@H]1[C@H]2CC[C@@H]1CN(C[C@H](O)c1ccccc1)C2 534636293 WTPCSRGLJOXTNV-XGUBFFRZSA-N 246.354 1.389 0 50 BDAA CC1(C)C[C@@H](C(=O)NCc2ccno2)CCO1 534649198 CYFXNGAMFZIRHP-VIFPVBQESA-N 238.287 1.496 0 50 BDAA c1nnn2c1CO[C@H]1CCN(CC3CCC3)C[C@@H]12 299797249 PXZWZBAXGSMNPJ-STQMWFEESA-N 248.330 1.224 0 50 BDAA CC(C)O[C@H]1CN(Cc2cccnc2)C[C@@H]1O 670473356 NQXKYQRRKQWCRP-STQMWFEESA-N 236.315 1.052 0 50 BDAA O=C(N[C@@H]1CN2CCC1CC2)[C@H]1CCCS1 685943709 MOKGOYMIFPQKPC-GHMZBOCLSA-N 240.372 1.092 0 50 BDAA c1cc2c(=NC3CC4(CC4)C3)[nH]cnc2cn1 1875268465 BDQOHVFUQLXKOE-UHFFFAOYSA-N 226.283 1.801 0 50 BDAA Cc1[nH]nc(NCc2cc(C)n(C)n2)c1C 886197598 FGRRAHBHWWBEEF-UHFFFAOYSA-N 219.292 1.681 0 50 BDAA O=C(O)[C@@H]1CCCN1c1ncnc2ccccc12 53943911 GFUFVXIKRWWWKO-NSHDSACASA-N 243.266 1.683 0 50 BDAA in-vitro CCC[C@@H](C)C(=O)N1[C@H](C)CCS1(=O)=O 1775989479 BKYLSUYFIFXDHK-RKDXNWHRSA-N 233.333 1.373 0 50 BDAA C=CC(=O)N1CCO[C@](C)(C(C)(C)C)C1 1776005376 AOWHEIHGRSVXPA-LBPRGKRZSA-N 211.305 1.836 0 50 BDAA Cc1nc[nH]c1C(=O)NCCc1ccccn1 585120809 MIHBHTWBSQASIP-UHFFFAOYSA-N 230.271 1.086 0 50 BDAA O=C(O)[C@H]1CCCN1C(=O)c1cccs1 110087 IILFMWQTZZFXTM-SSDOTTSWSA-N 225.269 1.437 0 50 BDAA in-vitro COC(=O)[C@@H](C)CC[C@@H](C)C(=O)OC 2165725 LHJHRVVZHAHRCZ-OCAPTIKFSA-N 202.250 1.385 0 50 BDAA in-vitro O=c1c(Cl)c(Cl)cnn1Cc1ccon1 115963675 VDHWKCPYOILLFP-UHFFFAOYSA-N 246.053 1.586 0 50 BDAA CSc1nc(C(F)(F)F)cc(=O)[nH]1 12336361 BRLPDRZKOMZVOY-UHFFFAOYSA-N 210.180 1.511 0 50 BDAA in-vitro ON(CCc1ccncc1)CCc1ccncc1 15884443 NCCJYZRFSQDKMN-UHFFFAOYSA-N 243.310 1.953 0 50 BDAA CC[C@@H](C)C(=O)N1CCCc2cnn(C)c21 1615587465 MOYUHSCVKCPEQZ-SECBINFHSA-N 221.304 1.745 0 50 BDAA O=C(N[C@H]1CCCCCC[C@@H]1O)c1cn[nH]c1 1857675294 RKKAGEGBBAEXAO-QWRGUYRKSA-N 237.303 1.223 0 50 BDAA O=C(Cc1ccccc1Cl)N1CCOCC1 1054513 BFDVFHZGJFKZGW-UHFFFAOYSA-N 239.702 1.741 0 50 BDAA COC(=O)NC1CC2(CCC(C(=O)O)CC2)C1 1875290025 JIWYZIOHHVJZPS-UHFFFAOYSA-N 241.287 1.766 0 50 BDAA CN(Cc1csc(=N)[nH]1)C(=O)OC(C)(C)C 1857782914 BWMFVHDIDPFSCK-UHFFFAOYSA-N 243.332 1.923 0 50 BDAA NCCC(=O)N[C@@H](C1CCCC1)C(F)(F)F 225465795 CRNRXLHFAUTWSU-VIFPVBQESA-N 238.253 1.573 0 50 BDAA CC[C@H](C(=O)O)N1CCO[C@H](C(C)C)C1 263581673 XMNRRCIFLQEPFX-ZJUUUORDSA-N 215.293 1.206 0 50 BDAA O=C(NC1CC1)c1n[nH]c(C2CC2)c1F 2325766182 SERWGVOELLXMQN-UHFFFAOYSA-N 209.224 1.318 0 50 BDAA C=CC(=O)N1CCC[C@H]1c1nc(C)no1 863970646 QFNBCQZJBOSUJP-QMMMGPOBSA-N 207.233 1.228 0 50 BDAA O=C(N1CCC1)N1CCC[C@@H](c2ncno2)C1 2325782659 RWGNFNPTRYSVFN-SECBINFHSA-N 236.275 1.075 0 50 BDAA O=C(O)CSC(=S)N1CCSCC1 292832 OQIIEWJXMFZVCW-UHFFFAOYSA-N 237.371 1.138 0 50 BDAA CCC(=O)NC(=S)Nc1ccc(O)cc1 358856 KQUBQFWGCNPDQR-UHFFFAOYSA-N 224.285 1.615 0 50 BDAA COc1ccc(Cc2n[nH]c(=S)n2N)cc1 1300621 RPGVZQCLIGREBE-UHFFFAOYSA-N 236.300 1.254 0 50 BDAA CCCN1CCC[C@@]2(CCCN2C(C)=O)C1=O 2356145173 DUKYKOYJOSFTDB-CYBMUJFWSA-N 238.331 1.400 0 50 BDAA ON1C(c2ccc[nH]2)N(O)[C@H]2CCCC[C@@H]21 4728743 QOACQVXVYGUGDI-UWVGGRQHSA-N 223.276 1.721 0 50 BDAA Cn1nccc1C(=O)NCCc1ccc(F)cc1 6726696 AEHJMTHHWACKNO-UHFFFAOYSA-N 247.273 1.532 0 50 BDAA CC(C)CNCc1ccc2c(c1)n(C)c(=O)n2C 6767750 YLUBMXWMBCOODK-UHFFFAOYSA-N 247.342 1.623 0 50 BDAA CCCO[C@@H](C)c1nc2c([nH]1)CCCNC2=O 65384740 WYEBTOKUZCCPQJ-QMMMGPOBSA-N 237.303 1.573 0 50 BDAA CN1C(=O)c2ccccc2C(C)(C)C1=O 34628197 VOYAZQCEWJGYTN-UHFFFAOYSA-N 203.241 1.576 0 50 BDAA CC(C)[C@H](NC(=O)c1ccc(O)cc1)C(=O)O 517553 YPGXLNKTTHNTDX-JTQLQIEISA-N 237.255 1.231 0 50 BDAA biogenic CCCC(=O)NC[C@H](C)NC(=O)CCC 2086644 KAGAULBNAFMDFT-VIFPVBQESA-N 214.309 1.208 0 50 BDAA OCC[C@H]1CCC[C@H]1NCC1(O)CCC1 308908860 RCSJSALHZMOMRY-GHMZBOCLSA-N 213.321 1.042 0 50 BDAA O=C1C[C@@H](NCC2CC2)C(=O)N1c1ccccc1 36852985 IWBWHDRBHANGBV-GFCCVEGCSA-N 244.294 1.318 0 50 BDAA Cn1ccnc1C[C@@H](O)c1ccccc1 8709922 YCEPULVSXKKANF-LLVKDONJSA-N 202.257 1.696 0 50 BDAA Cc1cc(C(=O)N2CC(CF)C2)c(C)o1 335213783 BZUCZDAQXZXLSE-UHFFFAOYSA-N 211.236 1.938 0 50 BDAA CCN1C[C@H](c2ccccc2)[C@@](F)(CO)C1 336256411 AGUMVWMAWYHFHF-OLZOCXBDSA-N 223.291 1.806 0 50 BDAA Cc1cnc(N2C[C@@H](C)S(=O)[C@H](C)C2)s1 336406813 LXMPIZDVNSBOCY-RKDXNWHRSA-N 244.385 1.797 0 50 BDAA CC/C=C/CCN1C[C@H](F)C[C@H]1C(N)=O 284690653 AWCZLFVHVJUANA-OKWQPMOJSA-N 214.284 1.240 0 50 BDAA O[C@@]12C[C@H]3C[C@@H](C1)[C@H](N1CCOCC1)[C@H](C3)C2 239038394 DBZPWMVGCMRXDI-VJUFMGLXSA-N 237.343 1.258 0 50 BDAA Nc1c(O)c(F)c(F)c(F)c1C(=O)O 606241627 KBHGQKXHMHYCSF-UHFFFAOYSA-N 207.107 1.090 0 50 BDAA C[C@@H](O)CN(CCCO)Cc1ccccc1 266093408 ZKLLAWPNFHRHKM-GFCCVEGCSA-N 223.316 1.252 0 50 BDAA Cc1nonc1CC(=O)N[C@H](C)C1=CCCCC1 827856128 LQWVXDMMZNHABA-SECBINFHSA-N 249.314 1.926 0 50 BDAA CCOC(C)(C)C(=O)N(C)CC1(CO)CCC1 823288280 BZJHSKMMRXPPPG-UHFFFAOYSA-N 243.347 1.423 0 50 BDAA CN1C(=O)COc2cc(Br)ccc21 62533480 PAIXLUJFHMKEMR-UHFFFAOYSA-N 242.072 1.804 0 50 BDAA in-vitro C[C@H](NCCc1nc(N)cc(O)n1)C1CCC1 670450323 ZZSMJVLKGIUYOE-QMMMGPOBSA-N 236.319 1.085 0 50 BDAA O=C(C=C1CCC1)Nc1cncc(C(=O)O)c1 863981663 GHLGJDSKOKNJQV-UHFFFAOYSA-N 232.239 1.829 0 50 BDAA NCc1ncc(Br)cc1F 66322853 POSJGZKYSFEBMH-UHFFFAOYSA-N 205.030 1.442 0 50 BDAA in-vitro N[C@@H](c1nccs1)[C@]1(O)CCSC1 958527616 BIZBKNWUSQWMBQ-XPUUQOCRSA-N 216.331 1.011 0 50 BDAA COc1ccc(Cn2cc(C(=O)O)cn2)cc1 36777974 JMWJJDKQQMMJRG-UHFFFAOYSA-N 232.239 1.638 0 50 BDAA in-vitro O=C(O)c1cc(F)ccc1N1CCOCC1 37233797 WNAOSSZZNGQFBY-UHFFFAOYSA-N 225.219 1.361 0 50 BDAA in-vitro O=C(c1ccc(CO)c(F)c1)N1CCCO1 279270081 WEMOGUMUOHHYFX-UHFFFAOYSA-N 225.219 1.096 0 50 BDAA C=CC(=O)N(C)C[C@H](C)c1nccs1 1346082300 VIOAYFSHIGKFMN-QMMMGPOBSA-N 210.302 1.891 0 50 BDAA CCCCCC[C@H](O)[C@@H](C)CC(N)=O 1857787691 NSRLWSTUCZVOKB-UWVGGRQHSA-N 201.310 1.829 0 50 BDAA c1cncc(Cn2ccnc2-c2cnc[nH]2)c1 1875244780 UQPVYLJGRRMQHQ-UHFFFAOYSA-N 225.255 1.717 0 50 BDAA COc1cccc([C@@H](N)CC(=O)O)c1OC 265992 XZFWLSJPXJTSMZ-QMMMGPOBSA-N 225.244 1.178 0 50 BDAA in-vitro Fc1cnc(N2CCC[C@H](c3nc[nH]n3)C2)nc1 408446265 JARIUPOAEQCUQI-QMMMGPOBSA-N 248.265 1.118 0 50 BDAA CS(=O)(=O)N1CCC[C@H]2CCC[C@H]21 228073221 YSOAEADEZKHZQP-RKDXNWHRSA-N 203.307 1.211 0 50 BDAA COc1ccccc1[C@@H](C)N1CCNCC1 20264303 SCYBWJSKOWKSRR-LLVKDONJSA-N 220.316 1.661 0 50 BDAA in-vitro C[C@H]1CN(C(=O)[C@@H](C)c2cccnc2)C[C@@H](C)N1 153395289 KNJLQMMFNWMUBW-TUAOUCFPSA-N 247.342 1.394 0 50 BDAA C=CC(=O)N[C@@H]1CCN(c2ncccc2F)C1 848979291 LJNBZPWCAMJALL-SECBINFHSA-N 235.262 1.102 0 50 BDAA O=c1ccc(-c2nc3ccccc3[nH]2)c[nH]1 12504768 SVRLGIZVNZPDAS-UHFFFAOYSA-N 211.224 1.918 0 50 BDAA O=C(Nc1ccccn1)C(=O)Nc1ccccn1 15909496 AEGDXMYEDPEYCG-UHFFFAOYSA-N 242.238 1.054 0 50 BDAA Cc1cc(C)c(NC(=O)[C@@H]2CCCN2N)c(C)c1 19168478 JHLAKFULHVNYLW-LBPRGKRZSA-N 247.342 1.888 0 50 BDAA NCC(F)(F)CNc1ncnc2sccc12 164934788 CHZQITRLUROPQZ-UHFFFAOYSA-N 244.270 1.697 0 50 BDAA COC(=O)[C@@H]1CC(=O)N(c2ccc(OC)cc2)C1 322959 WSZMKQFUWQHLIJ-SECBINFHSA-N 249.266 1.221 0 50 BDAA in-vitro Nc1c(C(=O)O)cnn1-c1ccc(F)cc1 2574874 MZPQLGKWWLMKEO-UHFFFAOYSA-N 221.191 1.292 0 50 BDAA in-vitro NC(=O)CN1[C@H]2C=C(c3ccccc3)C[C@H]1CC2 252481871 CUHTXYUMMIPPEQ-ZIAGYGMSSA-N 242.322 1.792 0 50 BDAA COc1ccc(N)c(I)c1 22013552 ASINPZWBVCLVDK-UHFFFAOYSA-N 249.051 1.882 0 50 BDAA in-vitro C[C@@H]1CCN(S(C)(=O)=O)[C@@H]2CCCC[C@@H]12 221759608 MGXCXOSKJRYCHI-OUAUKWLOSA-N 231.361 1.847 0 50 BDAA N[C@@H]1CCCCCC[C@@H]1C(=O)NC1CC1 150688113 AEUXIDISODZGBX-WDEREUQCSA-N 210.321 1.563 0 50 BDAA CCN(CC)C(=O)NC[C@H]1CCCO1 4838141 ZPMUAPGAUCIILL-SECBINFHSA-N 200.282 1.217 0 50 BDAA COCCNC(=O)Cc1ccc(C)c(C)c1 13680956 HXVOEQOJXYCFGN-UHFFFAOYSA-N 221.300 1.609 0 50 BDAA Cc1nc(CN(C)Cc2nncn2C(C)C)co1 67871971 IARADYINSZHQTI-UHFFFAOYSA-N 249.318 1.787 0 50 BDAA CCC(Br)(CC)C(=O)NC(N)=O 1093 OPNPQXLQERQBBV-UHFFFAOYSA-N 237.097 1.135 0 50 BDAA in-man Cc1cccc(OC[C@@H](O)Cn2ccnc2C)c1 177610 VQPWOYBOPXVVDI-ZDUSSCGKSA-N 246.310 1.940 0 50 BDAA CCC(=O)NCCc1ccc(OC)c(OC)c1 391614 SHEZBAGBVPEOSK-UHFFFAOYSA-N 237.299 1.773 0 50 BDAA Cc1cc(Cl)ccc1OCC(=O)NCCO 1597108 ULIVFRLGWBAESV-UHFFFAOYSA-N 243.690 1.136 0 50 BDAA CCOC(=O)c1ccc(OCC)cc1O 1866981 FXANKCVUGUNPBD-UHFFFAOYSA-N 210.229 1.968 0 50 BDAA OCCNC(=S)Nc1ccccc1F 2813002 DWNYVEFMWQXMJY-UHFFFAOYSA-N 214.265 1.104 0 50 BDAA COc1ccc(O[P@](C)(=O)O)cc1 2880459 JZTNMAIMTWUYTP-UHFFFAOYSA-N 202.146 1.889 0 50 BDAA CCCNC(=O)c1nc(SC)ncc1Cl 6697116 ZODRBWWWARYYSS-UHFFFAOYSA-N 245.735 1.992 0 50 BDAA COc1cc(C)nc(N[C@H](C)c2nnc[nH]2)n1 226500416 SILSOFCMNVKSDD-SSDOTTSWSA-N 234.263 1.085 0 50 BDAA COC(=O)c1c(Cl)ncnc1Cl 21302967 XPIOIPGYUJMJKX-UHFFFAOYSA-N 207.016 1.570 0 50 BDAA in-vitro CC(C)NS(=O)(=O)c1ccc2c(c1)CCN2 20130439 ONUHLUIFQWENSJ-UHFFFAOYSA-N 240.328 1.341 0 50 BDAA COc1nccc(C(F)(F)F)c1CC(=O)O 309565197 SPOLOPDXFRSMLU-UHFFFAOYSA-N 235.161 1.736 0 50 BDAA C[C@@H](CC(=O)O)N1CCc2ccccc2C1 35752068 WWWJLDUCXYHBOF-JTQLQIEISA-N 219.284 1.908 0 50 BDAA COc1ccc([C@H](O)Cc2ccncn2)cc1 1494987 NCDZMQADLRAVOK-CYBMUJFWSA-N 230.267 1.761 0 50 BDAA in-vitro CC[C@H](OC)C(=O)N[C@H]1CCC[C@H]2C[C@H]21 253393227 ISLCKBDTHDELRT-VLEAKVRGSA-N 211.305 1.716 0 50 BDAA C[C@@H]1C[C@H](c2nc(-c3ccon3)no2)CO1 329633817 XIIYRGNVQYPYKP-RQJHMYQMSA-N 221.216 1.617 0 50 BDAA CN(Cc1n[nH]c2c1CCC2)C(=O)[C@H]1CCCO1 219490729 BGHPQUGXNPIVKU-GFCCVEGCSA-N 249.314 1.036 0 50 BDAA O=C(NCC(F)F)N[C@@H]1C=CCCC1 156332878 BVWQBIJLEDLVJW-SSDOTTSWSA-N 204.220 1.659 0 50 BDAA O=C1Nc2ccccc2N2CCCC[C@@H]12 39410904 BPTLVNXOZVWAGH-NSHDSACASA-N 202.257 1.998 0 50 BDAA in-vitro Cc1cc2[nH]c(=O)cc(C(C)(C)C)n2n1 129037924 XQAWJHMNPDPJFN-UHFFFAOYSA-N 205.261 1.629 0 50 BDAA CCN(C[C@H](C)C(=O)O)C(=O)[C@H]1CC[C@H](C)O1 157913384 WOKOTZPVFPJFDT-LPEHRKFASA-N 243.303 1.123 0 50 BDAA CC(C)c1cc(C(=O)N[C@H](CO)C(C)C)n[nH]1 180996016 XCJRKEYZTMKRMT-LLVKDONJSA-N 239.319 1.280 0 50 BDAA O=C(N1CCOCC12CCC2)[C@@]12CCC[C@H]1C2 335025402 KFJLHJDHWIFHAK-SMDDNHRTSA-N 235.327 1.958 0 50 BDAA NC(=O)[C@@H]1C[C@@H](F)CN1Cc1ccsc1 284764803 WUABGOJKFOIVFU-BDAKNGLRSA-N 228.292 1.146 0 50 BDAA Cc1nc(NCCC(=O)O)c2cc[nH]c2n1 263459963 BNJACZBOUGNZJK-UHFFFAOYSA-N 220.232 1.153 0 50 BDAA COC(=O)C12CC(CN1C(=O)OC(C)(C)C)C2 196198643 VZVOIULUBSWICB-UHFFFAOYSA-N 241.287 1.559 0 50 BDAA CN(c1nnc(CN)o1)C1CCCCCC1 234283296 ZZIPDFHORPBWMS-UHFFFAOYSA-N 224.308 1.687 0 50 BDAA Cc1ccc(N2C[C@@H](C(=O)O)[C@H](C(C)C)C2)nn1 91551082 NKVKCYWYDGZVDX-WDEREUQCSA-N 249.314 1.578 0 50 BDAA COc1nc(-c2ccc(N(C)C)cc2)nn1C 426633744 CNQZFGCVKWCANY-UHFFFAOYSA-N 232.287 1.557 0 50 BDAA C[C@H](N)C(=O)N1CCc2cccc(F)c2[C@@H]1C 299752187 STSITGIOZTXNJD-IUCAKERBSA-N 236.290 1.619 0 50 BDAA Cn1cc(-c2cc(C(=O)NC3CC3)ccn2)cn1 534632992 SNUMZUHTNWCLIP-UHFFFAOYSA-N 242.282 1.374 0 50 BDAA CCNS(=O)(=O)c1ccc(C)cc1F 264226409 WZICFPZLZTXRJB-UHFFFAOYSA-N 217.265 1.432 0 50 BDAA C=CC(=O)N1CCSC2(CCOCC2)C1 863971014 AXIWUZUKNSXGOS-UHFFFAOYSA-N 227.329 1.297 0 50 BDAA C=CC(=O)N(CC(F)F)[C@H](C)c1ccn(C)n1 1875375351 AIVHEEQSNOJIBE-MRVPVSSYSA-N 243.257 1.761 0 50 BDAA N[C@@H](C1CCC1)C1(O)CC(CF)(CF)C1 958528586 VSUXPYMZIGUWCR-VIFPVBQESA-N 219.275 1.564 0 50 BDAA COC(=O)c1ccc(C[C@H](C)NC(C)=O)cc1 1775956119 SSXIVHPEJCFOBX-VIFPVBQESA-N 235.283 1.540 0 50 BDAA C[C@@H]1CCN1C(=O)c1ccc2c(c1)NC(=O)NC2 1776006307 RHLZGDAMVZEUGF-MRVPVSSYSA-N 245.282 1.556 0 50 BDAA Cc1nc2ncnn2c(Cl)c1Br 220096172 CSMITTRISWGGQL-UHFFFAOYSA-N 247.483 1.849 0 50 BDAA C=CC(=O)N1CCC[C@H](C(=O)OC(C)(C)C)C1 585140751 ONWHIYIAUYWEAJ-JTQLQIEISA-N 239.315 1.753 0 50 BDAA Cn1nccc1NC(=O)Nc1ccc(O)cc1 170590181 SQUCHRFKCGPWJS-UHFFFAOYSA-N 232.243 1.770 0 50 BDAA Cc1ccc(N2CC[C@]3(CCCNC3)C2)nn1 67696364 TUMGRRWLFPHQKR-ZDUSSCGKSA-N 232.331 1.365 0 50 BDAA CC[C@](C)(NC(=O)c1cccnc1)C(=O)O 86796353 VESDHGHNWSHSST-NSHDSACASA-N 222.244 1.065 0 50 BDAA C[C@@H](NC(=O)c1ncccc1O)c1ccc[nH]1 760957788 KNZRGKJRTQJNQI-MRVPVSSYSA-N 231.255 1.606 0 50 BDAA CCOCCN(C)c1ncc(F)c(OC)n1 1772704860 UDTVTYSZAYSDFN-UHFFFAOYSA-N 229.255 1.097 0 50 BDAA CC1(C(=O)NC[C@H]2CC[C@@H]3CCC[C@@H]32)COC1 1857679220 IFWTVWRFGITKOD-TUAOUCFPSA-N 237.343 1.965 0 50 BDAA CN(CC1(C)COC1)C(=O)CC1=CCCC1 1857694562 ROUZRFMEMHQQOO-UHFFFAOYSA-N 223.316 1.982 0 50 BDAA NC(=O)CN[C@@H]1CCCC[C@@H]1Cc1ccccc1 119008576 VADYSSCVUIQVPV-ZIAGYGMSSA-N 246.354 1.863 0 50 BDAA Cn1nc(C(=O)O)cc1-c1cccs1 5177754 URCWVEMABYSGJA-UHFFFAOYSA-N 208.242 1.847 0 50 BDAA in-vitro COC(=O)[C@@H]1CNC[C@H]1c1ccccc1 8699264 RHZYPIMJMZIAGF-WDEREUQCSA-N 205.257 1.163 0 50 BDAA in-vitro COc1ccc(N[C@@H]2CCN(C)C[C@@H]2C)cn1 225405599 HNWIKAZDULCWRD-CMPLNLGQSA-N 235.331 1.842 0 50 BDAA CCC[C@H](CNC(=O)[C@@]1(C)CC1(F)F)C(=O)O 263221801 PFSLNKZLOKNUBB-GMSGAONNSA-N 249.257 1.649 0 50 BDAA O=C(NC1C[C@@H]2C[C@H]2C1)c1ccnc(O)c1 333658755 AUWCDRFENKOWKS-IUCAKERBSA-N 218.256 1.316 0 50 BDAA CN(Cc1cncn1C)CC1(CO)CCC1 828685889 IMRYGWXYWQOHMG-UHFFFAOYSA-N 223.320 1.015 0 50 BDAA N[C@H]1CCN(C(=O)/C=C/c2ccccc2F)C1 132208677 NWZZWBLDDQTWSM-QRGHLMKCSA-N 234.274 1.399 0 50 BDAA CC[C@@H]1C(=O)NC(=O)N1c1ccccc1 78153 ZZMDVDRXCDOBCA-SECBINFHSA-N 204.229 1.521 0 50 BDAA Cc1nc(Br)sc1C(=O)O 161954 HMSQZHBSTZZNGI-UHFFFAOYSA-N 222.063 1.912 0 50 BDAA COc1ccc([C@@H]2NC(=O)[C@@H](C)S2)cc1 295712 UTVSNADZGAVXTJ-RDDDGLTNSA-N 223.297 1.945 0 50 BDAA C[C@@H]1CCc2c(cnc3scn[n+]23)C1 390339 MPAJQZWJAZSYDO-SSDOTTSWSA-N 206.294 1.402 0 50 BDAA CN(C)c1cccc(C(=O)N2CCOCC2)c1 434591 GBYDFLAOGOZMEB-UHFFFAOYSA-N 234.299 1.225 0 50 BDAA Cc1occc1C(=O)NC1CCN(C)CC1 4750214 UILUKJODZRPRIF-UHFFFAOYSA-N 222.288 1.412 0 50 BDAA O=C(O)C[C@@H](C(=O)O)C1CCCCC1 25721043 FROUMWCGMNOSBK-MRVPVSSYSA-N 200.234 1.742 0 50 BDAA CCOC(=O)c1ccc2c(c1)C(=O)N(C)C2=O 5334051 OELOEBDDDNLORP-UHFFFAOYSA-N 233.223 1.089 0 50 BDAA CCCCS(=O)(=O)NCc1ccccc1 6853784 RCHXOAOFNFHMRC-UHFFFAOYSA-N 227.329 1.906 0 50 BDAA CCCNc1nc(NCC)nc(OC)n1 2811475 IFOHPPLTDPGSFV-UHFFFAOYSA-N 211.269 1.134 0 50 BDAA O=C(O)/C=C\C(=O)Nc1ccc(F)cc1 5010261 NRDZVHHPNZDWRA-WAYWQWQTSA-N 209.176 1.405 0 50 BDAA CCOC(=O)[C@H](C)[C@H](C)NC[C@@H]1CC[C@@H](C)O1 253392902 ZOLCUZCTGCRQPN-WYUUTHIRSA-N 243.347 1.731 0 50 BDAA NC(=O)[C@H]1CCN(C(=O)OCc2ccccc2)C1 32098816 RFMDNYSGEQPCAA-NSHDSACASA-N 248.282 1.130 0 50 BDAA COc1ccc(F)cc1-c1ccnc(N)n1 32501269 SXTWDWHGOPYHNN-UHFFFAOYSA-N 219.219 1.874 0 50 BDAA Cn1cc(NC(=O)CC2CC(F)(F)C2)cn1 335398330 JSDJFFBZRHKZJI-UHFFFAOYSA-N 229.230 1.794 0 50 BDAA CSC1(C(=O)N=c2cc[nH]cc2F)CC1 336074236 ILTUJTJBOBPWLC-UHFFFAOYSA-N 226.276 1.477 0 50 BDAA C[C@H](NC(=O)c1ccc2ccn(C)c2c1)C(=O)O 217931234 FPIAFVWIZSHULJ-QMMMGPOBSA-N 246.266 1.381 0 50 BDAA biogenic COc1ccccc1/C=C/C(=O)N1CC[C@@H](N)C1 160239465 VDQNZHYWTZKXEV-NNNHXZLVSA-N 246.310 1.268 0 50 BDAA COc1cc(N2CCC(OC)CC2)ccc1N 86003092 MUEIBNVETXNUNQ-UHFFFAOYSA-N 236.315 1.893 0 50 BDAA O[C@H]1CCN(c2ncnc(Cl)c2Cl)C1 238725680 FBIWNKQFSGXNEV-YFKPBYRVSA-N 234.086 1.354 0 50 BDAA C[C@H]1C[C@H]1C(=O)NC1C[C@@H]2CCC[C@H](C1)N2C 246948529 RZZMOAWLZHJQET-OFIBSPLFSA-N 236.359 1.774 0 50 BDAA O=[n+]1[nH][nH]c2cc(Br)c(F)cc21 575438506 GVBZSCJNROGMIW-UHFFFAOYSA-N 233.020 1.312 0 50 BDAA Nc1ccc(C(=O)O)cc1-c1ncccn1 669379796 DRGGLTUKGPCYIJ-UHFFFAOYSA-N 215.212 1.424 0 50 BDAA c1nc(-c2ccc(CN[C@@H]3CCOC3)cc2)no1 670448987 HYDUIRJBOWCNAF-GFCCVEGCSA-N 245.282 1.615 0 50 BDAA CC/C(C)=C/CCN1CC[C@H](O)[C@H](O)C1 670444598 OTDKOUCOMXOPIC-RGEGJOEESA-N 213.321 1.160 0 50 BDAA COc1cc(NC(N)=S)ccc1F 67800234 PIMOEZUKRNIFNV-UHFFFAOYSA-N 200.238 1.490 0 50 BDAA Cc1nnsc1[C@H](C)NCCc1cn[nH]c1 1875285596 RWDBAVZPOPHURA-ZETCQYMHSA-N 237.332 1.463 0 50 BDAA O=C(N1CCCCCC1)N1CCN[C@H](CF)C1 1875309889 SXARZMUJLCFIIJ-LLVKDONJSA-N 243.326 1.226 0 50 BDAA CCn1cc(NC(=O)NCC(F)(F)F)cn1 46915659 ZGNYUPUQGGNBLG-UHFFFAOYSA-N 236.197 1.587 0 50 BDAA O[C@H]1CCCN(c2ncc(-c3cocn3)cn2)C1 1775994926 TUWDKBSLFZTSRB-JTQLQIEISA-N 246.270 1.093 0 50 BDAA C=CC(=O)NC[C@H](C)Cn1nccc1C 1775997498 LKRNISNECSYYNU-VIFPVBQESA-N 207.277 1.130 0 50 BDAA C=CC(=O)NCCc1cnn(-c2ccccc2)n1 1775997813 ROWRDTQLQMJOMQ-UHFFFAOYSA-N 242.282 1.112 0 50 BDAA Cc1cnc(CN2C[C@@H]3C[C@@]2(C(=O)O)[C@@H]3C)o1 1776003194 XUCWLTGVXFHNHM-PTRXPTGYSA-N 236.271 1.278 0 50 BDAA CCCSCC(=O)N[C@H]1CCC[C@@H]1N(C)C 1565530840 QQFPPRNRHGPMET-QWRGUYRKSA-N 244.404 1.729 0 50 BDAA COc1cc2nccc(Cl)c2cc1C(N)=O 90529473 ZBTVNIDMGKZSGC-UHFFFAOYSA-N 236.658 1.996 0 50 BDAA in-vitro CCOC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C 38885442 IBCLKOLOJLBQDZ-VIFPVBQESA-N 243.303 1.949 0 50 BDAA in-vitro Cc1ccc(CNc2nnn[nH]2)cc1[N+](=O)[O-] 170603098 ITMUEIWHNYLXLI-UHFFFAOYSA-N 234.219 1.028 0 50 BDAA COc1cc(C(=O)Oc2cnn(C)c2)ccc1C 170685761 CDMZOMHFFRTGIK-UHFFFAOYSA-N 246.266 1.956 0 50 BDAA Cc1nnc(CN(C)CC(C)(C)CO)s1 660670481 IFIOVNOBLGWDTO-UHFFFAOYSA-N 229.349 1.297 0 50 BDAA c1ccc(CN2CC[C@H](Cn3ccnn3)C2)cc1 661146848 NVMKRVTZLGDKRB-AWEZNQCLSA-N 242.326 1.800 0 50 BDAA COCCn1cc(CN[C@]23CCCC[C@@H]2C3)cn1 631224651 CECKAQGULFTAKX-KGLIPLIRSA-N 249.358 1.952 0 50 BDAA CCNC(=O)N1CCN(CC2CCC2)CC1 335793938 KCJCCTRIGDUSPX-UHFFFAOYSA-N 225.336 1.134 0 50 BDAA NCCOc1ccc(Br)cc1 11945792 AIHSYDQJCKBJHB-UHFFFAOYSA-N 216.078 1.787 0 50 BDAA in-vitro CC(C)(CCO)NC(=O)OC(C)(C)C 34561808 QHSUFODBDZQCHO-UHFFFAOYSA-N 203.282 1.672 0 50 BDAA in-vitro CC[C@H](C)NC(=O)[C@H]1CC=CC[C@@H]1C(=O)O 19094260 FYTSGHDTYDVNGZ-GUBZILKMSA-N 225.288 1.568 0 50 BDAA CC(C)[C@H](N)C(=O)NCc1ccccc1 11958351 APGFMIYGVANCND-NSHDSACASA-N 206.289 1.286 0 50 BDAA in-vitro COc1ccc(CCC(=O)O)c(OC)c1OC 2140918 QOPNYPCVRBRZOP-UHFFFAOYSA-N 240.255 1.730 0 50 BDAA in-vitro COC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C 2567664 XCJLIYKAMLUDGN-MRVPVSSYSA-N 231.292 1.709 0 50 BDAA in-vitro CC1(C)OCc2c1n[nH]c2C(=O)NC1CC1 2325771025 SJOGYDKNGWPXRH-UHFFFAOYSA-N 221.260 1.067 0 50 BDAA CC(=O)Nc1ncc(-c2cccc(C)n2)[nH]1 207550764 FCUDIQJEUIDEOF-UHFFFAOYSA-N 216.244 1.739 0 50 BDAA c1c[nH]c(-c2nccn2C[C@H]2CCCCO2)n1 2100473769 YNBYKALIXGUZLZ-SNVBAGLBSA-N 232.287 1.842 0 50 BDAA CC(=O)c1ccc(N2C[C@H]3C[C@H](O)C[C@H]3C2)nc1 1857694987 OCSFGSULBPZZOZ-ITGUQSILSA-N 246.310 1.491 0 50 BDAA COC(=O)Cc1ccc(F)cc1C(=O)OC 1775953979 MFNMAVPCIBTFRK-UHFFFAOYSA-N 226.203 1.328 0 50 BDAA CN1C[C@@H]2CC[C@H](CC1=O)N2c1nccs1 895245965 VGVSPARQTRUSTQ-BDAKNGLRSA-N 237.328 1.343 0 50 BDAA CCC[C@]1(C)SC(NC(C)=O)=NN1C(C)=O 120553 YIRZCHNIQXDHND-JTQLQIEISA-N 243.332 1.505 0 50 BDAA COC(=O)c1ccc(OC)cc1C(=O)OC 156936 WKSKDXDNBSJCIM-UHFFFAOYSA-N 224.212 1.268 0 50 BDAA Cc1ccnc2ccc(Br)c[n+]12 285915 SIHHBEWILXVBOV-UHFFFAOYSA-N 224.081 1.891 0 50 BDAA O=C(O)COc1ccc(Cl)cc1CO 469963 ZJRUTGDCLVIVRD-UHFFFAOYSA-N 216.620 1.296 0 50 BDAA in-vitro NC(=O)CCc1c(F)c(F)c(F)c(F)c1F 2168384 SQAOPJSPFRAAKB-UHFFFAOYSA-N 239.143 1.800 0 50 BDAA NC(=O)[C@H]1CCCN(C[C@H]2CC=CCC2)C1 4021752 CJILWIFEBKFTJW-RYUDHWBXSA-N 222.332 1.540 0 50 BDAA O=C(O)[C@@H]1CCCN1c1ccc(Cl)nn1 4778725 GRMDAHGBUDZQMP-LURJTMIESA-N 227.651 1.183 0 50 BDAA COc1cccc([C@H]2O[C@@H]2C(=O)O)c1OC 4831032 IQSMAZGCLQABEP-ZJUUUORDSA-N 224.212 1.228 0 50 BDAA Cc1ccc(NC(=O)[C@@H]2CCC(=O)N2)c(C)c1 6658238 KJQVNTRVLSNHND-NSHDSACASA-N 232.283 1.521 0 50 BDAA C[C@@H]1CCN2C(=O)N(c3cccnc3)C(=O)[C@H]2C1 225452702 KBSYESQRMZRAPP-MWLCHTKSSA-N 245.282 1.649 0 50 BDAA COCC(C)(C)NC(=O)c1oc(C)nc1C 174543279 DHBCWIWIBJWGOL-UHFFFAOYSA-N 226.276 1.446 0 50 BDAA CCN(CC)CCC[C@H](C)n1cnnc1 65532231 YTKPMDJIRVIDPE-NSHDSACASA-N 210.325 1.961 0 50 BDAA CSC1(c2nc(C[S@@](C)=O)no2)CCC1 346586312 UOMIVMQPUINFAP-OAHLLOKOSA-N 246.357 1.690 0 50 BDAA COC(=O)[C@H]1CN1C(=O)OCc1ccccc1 5017724 GTZJUBQWCWZING-VUUHIHSGSA-N 235.239 1.180 0 50 BDAA Cc1nnnn1Cc1nc(C(F)(F)F)cs1 119734088 RPLZZJWECUMEEV-UHFFFAOYSA-N 249.221 1.505 0 50 BDAA O=C(NCc1ccccc1Cl)[C@H]1CCOC1 69313558 JOTJMWIVTHVGTC-JTQLQIEISA-N 239.702 1.993 0 50 BDAA COc1ccc(CCC(=O)O)cc1OC 106688 LHHKQWQTBCTDQM-UHFFFAOYSA-N 210.229 1.721 0 50 BDAA biogenic,in-vivo CCOC(=O)CC(=O)CNC(=O)OC(C)(C)C 38284771 MFRFJFDLZKHOFX-UHFFFAOYSA-N 245.275 1.033 0 50 BDAA CC[C@]1(c2ccccc2)CCC(=O)NC1=O 1530797 JMBQKKAJIKAWKF-CYBMUJFWSA-N 217.268 1.771 0 50 BDAA biogenic,world O=C1Nc2cc(Br)ccc2C1=O 1661289 HVPQMLZLINVIHW-UHFFFAOYSA-N 226.029 1.584 0 50 BDAA biogenic,in-vitro COC(=O)c1cc(C(=O)OC)c(N)cc1C 309221458 PJQWNKJWLFOPEA-UHFFFAOYSA-N 223.228 1.150 0 50 BDAA C1=NC2=NC=N[C@@H]2C(NCc2ccccc2)=N1 6580022 OXMCIUSDDROQAN-SNVBAGLBSA-N 225.255 1.026 0 50 BDAA CN(c1nc2c(s1)CCCC2)S(C)(=O)=O 6855108 KKIHZYSQJRUSRG-UHFFFAOYSA-N 246.357 1.418 0 50 BDAA CCOC(=O)c1nc(C=O)n2ccccc12 75844216 MIHYYEWIYDUJEP-UHFFFAOYSA-N 218.212 1.324 0 50 BDAA Cn1ccc(C(=O)N2CCC(F)(F)C2)c1 335896760 JYMVTVRJJNHVOZ-UHFFFAOYSA-N 214.215 1.506 0 50 BDAA O=C(OCc1ccccc1)N1CC[C@@H]1CO 39076175 SPFQXCNTSZHKDM-LLVKDONJSA-N 221.256 1.390 0 50 BDAA COC(=O)c1ccc2c(=O)cc[nH]c2c1Cl 44138600 UERUOGNUVCRUFR-UHFFFAOYSA-N 237.642 1.968 0 50 BDAA CN1CC[C@H](Nc2cnc3ccccc3n2)C1 48738724 DVSXOYNBMHQPBW-JTQLQIEISA-N 228.299 1.746 0 50 BDAA CCc1cc(-c2ccnn2C)nc(N(C)C)n1 426723811 ATLPYLAZPGKKRZ-UHFFFAOYSA-N 231.303 1.506 0 50 BDAA CSCC(=O)N1C[C@@H](C)[C@](O)(C(C)C)C1 91915416 QVHCVBQWCBITEZ-MWLCHTKSSA-N 231.361 1.215 0 50 BDAA COCC(=O)N1CC[C@@](O)(C2CCC2)[C@H](C)C1 91860862 MTMKIQFHLCAOPA-MFKMUULPSA-N 241.331 1.032 0 50 BDAA C[C@H]1C[C@@H](N)CCN1C(=O)/C=C/c1ccccn1 237513005 OFKCSVFTJRDARB-WTIVYXKASA-N 245.326 1.433 0 50 BDAA Cc1nc(N(C)C)nc(-c2cncc(N)c2)c1C 97546682 YCBVDCMVWATXGI-UHFFFAOYSA-N 243.314 1.804 0 50 BDAA CC(C)c1cc(C(=O)Nc2nccn2C)on1 335219502 BFMOAULLEHYMLA-UHFFFAOYSA-N 234.259 1.784 0 50 BDAA NC1(CC2CCC2)CCS(=O)(=O)CC1 255187971 HZUWGVAPTWEMJW-UHFFFAOYSA-N 217.334 1.083 0 50 BDAA COC(=O)C1=C[C@H]2C[C@H]1[C@]13[C@H]4C[C@H]5[C@H]([C@@H]41)[C@@]523 257356812 KLKJAROTVCSAOC-BAZCLRPUSA-N 214.264 1.618 0 50 BDAA CN(Cc1cc(C2CC2)n[nH]1)CC1(CO)CCC1 670454582 MBYWADWTGIEEJL-UHFFFAOYSA-N 249.358 1.882 0 50 BDAA CCCCC[C@H](C)NC(=O)CCc1nn[nH]n1 864766491 CXSYDZQQYOSOIS-VIFPVBQESA-N 239.323 1.217 0 50 BDAA Cc1ccnc(Br)c1C(=O)O 66323320 XRYGHOZBHDBJEJ-UHFFFAOYSA-N 216.034 1.851 0 50 BDAA in-vitro CN1C(=O)CC(C)(C)c2cc(N)ccc21 71477042 SXZYEXBLVNQJHA-UHFFFAOYSA-N 204.273 1.913 0 50 BDAA in-vitro CNC(=O)c1nc(OC)ccc1Cl 71789942 YEZUNGLSHZWQMK-UHFFFAOYSA-N 200.625 1.103 0 50 BDAA in-vitro O=c1[nH]nc2c(Cl)cc(C(F)(F)F)cn12 95616394 ZEWPPMJHVMHLHL-UHFFFAOYSA-N 237.568 1.695 0 50 BDAA in-vitro CC(C)[C@@H]1CCCN1C(=O)CCc1c[nH]cn1 280678748 USCYYQBERZQYLZ-LBPRGKRZSA-N 235.331 1.989 0 50 BDAA C=CC(=O)N1CCC[C@@H]1CC(=O)c1cnn(C)c1 791388102 IGUOVIZMPMAUTE-LLVKDONJSA-N 247.298 1.170 0 50 BDAA C[C@H](CCO)n1ccnc1-c1ncc[nH]1 1875243438 HGOGDOSRXNJWKT-MRVPVSSYSA-N 206.249 1.217 0 50 BDAA O=C(O)[C@H]1CCN(c2ccccc2)C1=O 2383099 KIXWRXJXMVUWCP-VIFPVBQESA-N 205.213 1.124 0 50 BDAA in-vitro Cc1ccc(C(=O)NC[C@@H]2C[C@@H]2C(=O)O)o1 715264375 XPZGDCBIFOOLAF-YUMQZZPRSA-N 223.228 1.039 0 50 BDAA CC(C)Oc1ccc([C@H](N)C(=O)O)cc1 4234480 BKEGVDZZPXNCEV-JTQLQIEISA-N 209.245 1.558 0 50 BDAA in-vitro O=C(O)Cc1ccc(NC(=O)C2CC2)cc1 4833752 BVWJWGOECZCPCT-UHFFFAOYSA-N 219.240 1.662 0 50 BDAA in-vitro O=C(O)c1cc(=O)nc(-c2ccccc2)[nH]1 4992574 SNFPSSBYDIFPOX-UHFFFAOYSA-N 216.196 1.135 0 50 BDAA in-vitro CCc1ccc(NC(=O)[C@H]2CCC(=O)N2)cc1 6658227 SYLIDAQMBZPMOK-LLVKDONJSA-N 232.283 1.466 0 50 BDAA in-vitro C[C@@](CO)(NCc1ncc[nH]1)C1CCCCC1 330661832 CNPFKQOUMSSDQQ-ZDUSSCGKSA-N 237.347 1.831 0 50 BDAA C[C@]1(c2ccccc2)CN(CC(=O)O)CCO1 237783383 BFDFNJBHYPFXRD-CYBMUJFWSA-N 235.283 1.319 0 50 BDAA C[C@H](C(=O)O)N(C)C(=O)[C@H]1C[C@H]1c1cccnc1 242191301 XENHMTYDWHZUSZ-MIMYLULJSA-N 248.282 1.117 0 50 BDAA COC(=O)CNC(=O)c1cc(C)cc(C)c1 5936522 KCHYYRCMQIZPAX-UHFFFAOYSA-N 221.256 1.206 0 50 BDAA COCCNC(=O)c1cc(Cl)ccc1OC 6180190 QNTJVCDFOHCYRA-UHFFFAOYSA-N 243.690 1.725 0 50 BDAA CCc1ccc(C(=O)N2CCN(C)CC2)cc1 16605740 IDTDJKPGRYYMBN-UHFFFAOYSA-N 232.327 1.637 0 50 BDAA O=C1CC[C@H](Cn2ccnc2C2CCCC2)N1 1875242200 MQRGNCYWKIJXKQ-LLVKDONJSA-N 233.315 1.819 0 50 BDAA C=CC(=O)N1CCO[C@H](c2cccc(OC)c2)C1 848979514 PPUSHGYFHNSACI-ZDUSSCGKSA-N 247.294 1.781 0 50 BDAA CCCNC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2 102284706 RHFHIRIZGUBNHQ-QEYWKRMJSA-N 223.272 1.036 0 50 BDAA COc1ccc2c(c1)NC(=O)O[C@]21CCNC1 259432183 KKMZVSYLMQAQPG-LBPRGKRZSA-N 234.255 1.446 0 50 BDAA Nc1ccc2c(c1)OCCOCCOCCO2 225858 ZKICIJKRTPWQSI-UHFFFAOYSA-N 239.271 1.073 0 50 BDAA CCOc1ccccc1C(=O)N[C@H](C)COC 457142 FHICGZWQHVYZFO-SNVBAGLBSA-N 237.299 1.850 0 50 BDAA CCCCN(C)S(=O)(=O)c1ccc(N)cc1 2656370 JHLGCVXRTFDKOD-UHFFFAOYSA-N 242.344 1.689 0 50 BDAA O=C1c2cccc3cccc(c23)C(=O)N1CCO 3898163 XKPZHSCHHBRGLY-UHFFFAOYSA-N 241.246 1.428 0 50 BDAA in-vitro O=C(CN1CCc2ccccc21)NC1CC1 6715490 HNQUVZNRRDOUJC-UHFFFAOYSA-N 216.284 1.328 0 50 BDAA NC(=O)c1ccc(Cn2ccnc2)cc1 10809875 OWQPHOLWWHTQCB-UHFFFAOYSA-N 201.229 1.030 0 50 BDAA CSc1nn2c(=O)c(C(C)=O)cnc2s1 1395795 SXHCCAGXCLHBIF-UHFFFAOYSA-N 241.297 1.076 0 50 BDAA O=C(O)c1cnn(-c2ccccn2)c1C1CC1 20082287 QNXCBZBVGWLWCK-UHFFFAOYSA-N 229.239 1.843 0 50 BDAA COCCNCCNCc1ccc(C)cc1C 228736889 IKEKTBOPWRRAAC-UHFFFAOYSA-N 236.359 1.629 0 50 BDAA CCCc1cnc(C)nc1N1CCNC(=O)CC1 65375296 ZLDDPMDIWAAGAM-UHFFFAOYSA-N 248.330 1.064 0 50 BDAA Cc1cccnc1-n1cc(CCO)cn1 65404219 WTLGKABJPIKHAP-UHFFFAOYSA-N 203.245 1.111 0 50 BDAA CNC[C@H]1CCCN1C(=O)Cc1cccc(C)c1 122569799 NXHXFRRYBDYYHP-CQSZACIVSA-N 246.354 1.748 0 50 BDAA N[C@H]1c2c(ccc3ccccc23)OC[C@H]1CO 167391 DPVMRKPAOPNUIX-QMTHXVAHSA-N 229.279 1.841 0 50 BDAA CC1(O)CN(C(=O)C(C)(C)CC(F)F)C1 334587634 SMBCQRULUYYMQA-UHFFFAOYSA-N 221.247 1.261 0 50 BDAA Cc1n[nH]cc1CNC(=O)c1cc(F)c[nH]1 335066668 VECPRDPDJQGGGB-UHFFFAOYSA-N 222.223 1.115 0 50 BDAA CNC(=O)C1(Cc2ccccc2F)CC1 335883577 KIJYNTMPXZUXEI-UHFFFAOYSA-N 207.248 1.894 0 50 BDAA O=C(O)Cc1cncc2cc3c(cc12)OCO3 35287421 KOIQJVGDTYZWFM-UHFFFAOYSA-N 231.207 1.591 0 50 BDAA CC[C@@H](Nc1cc(C)nc(N)n1)c1nc(C)no1 91474355 METYIJMBOOHHKW-MRVPVSSYSA-N 248.290 1.622 0 50 BDAA CCCNC(=O)N1C[C@@H](C(=O)O)[C@H](C(C)C)C1 91896785 PCGAYQNQQNDFDY-VHSXEESVSA-N 242.319 1.395 0 50 BDAA CSCC(=O)N1CC(C)(C)[C@](O)(C2CC2)C1 91426509 KZFCRKVJUNFFNM-GFCCVEGCSA-N 243.372 1.359 0 50 BDAA COc1ccc(-c2nc3c([nH]2)CCNC3)cn1 253495950 XFNHGQYCVGGBJS-UHFFFAOYSA-N 230.271 1.126 0 50 BDAA CCCCCC[C@@H](CC(=O)O)NC(C)=O 2839280 VMIOCPMZZAXBSE-JTQLQIEISA-N 215.293 1.936 0 50 BDAA CN1C(=O)C(C)(C)c2c(Cl)ncnc21 498050933 SXKGAYOVBAXDAR-UHFFFAOYSA-N 211.652 1.384 0 50 BDAA C[C@H](n1cnc2ncccc2c1=O)C(F)(F)F 584896666 QDWKCZQJQITNSV-LURJTMIESA-N 243.188 1.915 0 50 BDAA CNCc1cc(-c2cc(N)ccc2F)n[nH]1 685948812 DBCNNAKENRIIKB-UHFFFAOYSA-N 220.251 1.517 0 50 BDAA NC[C@H]1CCCN(Cc2ccccc2)C1 54954891 BYNIUBOJBWXZCC-CYBMUJFWSA-N 204.317 1.857 0 50 BDAA in-vitro C1CC[C@@H](c2nnc3n2CCOC3)OC1 1776007355 KDWBNNSEXKCCPB-QMMMGPOBSA-N 209.249 1.050 0 50 BDAA Brc1cnn(-c2ncccn2)c1 38074901 OLHCXNGGKICQLL-UHFFFAOYSA-N 225.049 1.425 0 50 BDAA in-vitro C[C@@H](CCN)NC(=O)OCc1ccccc1 39952292 WOKDIYCOYIKOQP-JTQLQIEISA-N 222.288 1.650 0 50 BDAA in-vitro Nc1ccccc1NC(=O)[C@@H]1CCCNC1 169816037 YYKKDHUSVRTFEF-SECBINFHSA-N 219.288 1.207 0 50 BDAA CCc1cnc(CNC(=O)[C@@H]2CCCS2)[nH]1 719142927 RDGQUFAQVVIOAS-VIFPVBQESA-N 239.344 1.484 0 50 BDAA CNC(=O)[C@@H](C)Oc1ccc(C)c(C)c1 8558175 IBTIVMRCPUFQPV-SNVBAGLBSA-N 207.273 1.817 0 50 BDAA CSCC(=O)N(C)C[C@@]1(C)CCN(C)C1 1529172458 MHKNXAHDZYRIEO-NSHDSACASA-N 230.377 1.150 0 50 BDAA C1=CC[C@@H](c2nccn2Cc2nc[nH]n2)CC1 1875247200 FHDPARMHUXDRAA-SNVBAGLBSA-N 229.287 1.873 0 50 BDAA C[C@H]1CCC(=CC(=O)N2CCC[C@@H]2C(=O)O)C1 1857528837 BTOVVNCAUQBAGP-GXSJLCMTSA-N 237.299 1.808 0 50 BDAA CC[C@@H]1CNCCN1C(=O)OC(C)(C)C 14984311 CTCGRXDGXGUOTE-SECBINFHSA-N 214.309 1.605 0 50 BDAA in-vitro CCCCNC(=O)N[C@@H](C)c1ncccn1 1615605845 JOAYKIIDNJOHSF-VIFPVBQESA-N 222.292 1.637 0 50 BDAA Cc1ccc(OC[C@H](O)CN(C)C)cc1 5023106 QHMFTZKRMSJNFO-LLVKDONJSA-N 209.289 1.296 0 50 BDAA CCc1nc(-c2cccc(C(=O)O)c2)no1 12359764 ZUEUZEBBRRWMHB-UHFFFAOYSA-N 218.212 1.997 0 50 BDAA CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OB(O)O 169747107 GNMGRDDGGNNGPH-UTLUCORTSA-N 200.087 1.433 0 50 BDAA C[C@H]1CC[C@@](N)(C(=O)O)c2ccccc21 167450904 PWLGGVXIERHNOG-UFBFGSQYSA-N 205.257 1.823 0 50 BDAA C[C@@H]1CCC(F)(F)CN1C(=O)c1cnccn1 1262656519 BXHDLYKUKVQAFU-MRVPVSSYSA-N 241.241 1.736 0 50 BDAA C[C@@H](N)COc1cc(C(=O)O)ccc1Cl 1857780791 PLMGSACCSBSVBU-ZCFIWIBFSA-N 229.663 1.764 0 50 BDAA C[C@@]1(C(=O)N2CCC[C@@H]2CC(=O)O)CC1(F)F 263216784 OFXFOHQEIMEQMB-XCBNKYQSSA-N 247.241 1.497 0 50 BDAA Nc1nccc(-c2cccc3ccnn23)n1 72127174 HCPWJLIYQCCXMA-UHFFFAOYSA-N 211.228 1.374 0 50 BDAA Cc1cnn(C)c1CN[C@H]1CC[C@H](F)C1 335461475 JVFVQWVLAHBIPG-UWVGGRQHSA-N 211.284 1.709 0 50 BDAA CCOC(=O)c1[nH]c2ccccc2c1NC=O 325986 SBIPQLRJHSWVBH-UHFFFAOYSA-N 232.239 1.913 0 50 BDAA CN(C)c1ccc(C(=O)N2CCCC2)cc1 284878 KXAHFIICUHOQJU-UHFFFAOYSA-N 218.300 1.989 0 50 BDAA Cn1ccnc1[C@H](O)c1ccc2c(c1)OCO2 305405 BVKNURQWULVXDC-LLVKDONJSA-N 232.239 1.231 0 50 BDAA O=C1CCCC[C@H]1S(=O)(=O)c1ccccc1 339632 HGTMWGONPUDGMF-GFCCVEGCSA-N 238.308 1.972 0 50 BDAA CN(C)C(=S)NC(=O)c1ccccc1 343097 UJNPFRWNURYKFC-UHFFFAOYSA-N 208.286 1.263 0 50 BDAA CC1(C)c2ccccc2C(C)(C)[C@@H](O)[C@H]1O 392964 BQJZVDXYYPCPOA-TXEJJXNPSA-N 220.312 1.977 0 50 BDAA Nc1cc(S(=O)(=O)O)cc2ccccc12 1669726 HXXMONHYPKNZHE-UHFFFAOYSA-N 223.253 1.669 0 50 BDAA C[C@@H](C(=O)O)n1cc(-c2ccccc2N)cn1 110460521 IZOMSYUSKNIYSF-QMMMGPOBSA-N 231.255 1.778 0 50 BDAA COc1cccc(CNc2ncn[nH]2)c1 4998017 UZSATSUDPSMJCK-UHFFFAOYSA-N 204.233 1.425 0 50 BDAA CCc1c(O)c2ccccc2n(C)c1=O 100165117 GBIJHNPKJYDJOY-UHFFFAOYSA-N 203.241 1.807 0 50 BDAA OC1CCC(/C=C\C2C[C@H](O)C[C@H](O)C2)CC1 27644619 KBCXAMRWBZPGGN-REBNBKTASA-N 240.343 1.616 0 50 BDAA in-vitro COc1cccc(C[C@]2(CO)CCCNC2)c1 20444486 QJJARMBDPBKROI-CQSZACIVSA-N 235.327 1.600 0 50 BDAA CN1CCC[C@H]1C(=O)Nc1cncc(F)c1 281727210 NVRFAXREYVYWGO-JTQLQIEISA-N 223.251 1.253 0 50 BDAA O=c1[nH]cnc2c1cnn2Cc1ccccc1 8612919 ASCMRDPFTNELIK-UHFFFAOYSA-N 226.239 1.168 0 50 BDAA in-vitro C1=CCC(NC2CCC3(CC2)OCCO3)C1 132554644 CNBWCSMRUGBPCC-UHFFFAOYSA-N 223.316 1.980 0 50 BDAA OCC[C@H]1CCCCN1c1ccc(Cl)nn1 36924934 AXBOWYZBPUPPBB-SECBINFHSA-N 241.722 1.871 0 50 BDAA O=C(N[C@H]1CCCSC1)[C@@H]1CC1(F)F 336221030 VUGSBWWEVYQCDK-BQBZGAKWSA-N 221.272 1.653 0 50 BDAA O=C(O)c1nnc(Cl)cc1C(F)(F)F 199564439 WCCPLLFNAXNRKI-UHFFFAOYSA-N 226.541 1.847 0 50 BDAA O=C1NCc2cc(Br)cnc2N1 220481956 XZNHYIPNLCECEA-UHFFFAOYSA-N 228.049 1.479 0 50 BDAA in-vitro OCCOc1cc(Br)ccc1F 160210380 QVPIXMCFLFPQRS-UHFFFAOYSA-N 235.052 1.959 0 50 BDAA CCO[C@H]1C[C@@H]1C(=O)Nc1cnc(CC)nc1 178744756 XVEYJBAVTADDMG-UWVGGRQHSA-N 235.287 1.403 0 50 BDAA CN(C)c1cccc(C(=O)NC[C@H]2CCOC2)c1 41375723 MSDUPQANOMDOPL-LLVKDONJSA-N 248.326 1.519 0 50 BDAA COC(=O)c1c(N)sc2c1CCCO2 220100493 ITTZDJCMEFPZTN-UHFFFAOYSA-N 213.258 1.442 0 50 BDAA O=C1NC2(CCCC2)C(=O)N[C@@H]1c1ccccc1 85809603 XOOFCMRWEUNOOR-LLVKDONJSA-N 244.294 1.287 0 50 BDAA O=C(O)c1cc(Br)c(O)cc1F 97437896 NPTDQFFURDFXMK-UHFFFAOYSA-N 235.008 1.992 0 50 BDAA CCn1nc(C)cc1-c1nc([C@H]2CCOC2)no1 96131189 HBZZPROBJBSJPG-VIFPVBQESA-N 248.286 1.765 0 50 BDAA CS[C@@]12CO[C@@]3(OCCO)C[C@H]1C=C[C@H]32 257356472 IGTRCIJZUJQKOZ-RCWTZXSCSA-N 228.313 1.030 0 50 BDAA C[C@H]1c2c(F)cccc2CCN1C(=O)[C@@H](C)N 299744533 STSITGIOZTXNJD-BDAKNGLRSA-N 236.290 1.619 0 50 BDAA CCOC(=O)c1cc2c(o1)CNC(=S)C2 670421535 MVFKLCVCXAELHY-UHFFFAOYSA-N 225.269 1.429 0 50 BDAA OC[C@@H]1CN(Cc2ccccc2)CC[C@@H]1F 72267118 VUSIMSUGLBODCD-STQMWFEESA-N 223.291 1.839 0 50 BDAA in-vitro O=C(Nc1ccccc1)C1=COCC[S@]1=O 1875390532 FIKMLODPHMNTEU-MRXNPFEDSA-N 237.280 1.245 0 50 BDAA C=CC(=O)N[C@@H]1CCN(C(=O)CC)C[C@@H]1CC 1875366688 UKAJYMBPIDJHQK-WDEREUQCSA-N 238.331 1.326 0 50 BDAA CN(C)c1cncc(NC(=O)C[C@@H](N)C2CC2)c1 877142602 UDHYORVZIDPXRA-GFCCVEGCSA-N 248.330 1.214 0 50 BDAA CC1(C)CC(NC(=O)NCc2cnccn2)C1 1354132183 QKTXHPMBFVNGBM-UHFFFAOYSA-N 234.303 1.464 0 50 BDAA CCOC(=O)c1cc(C(F)F)nn1C 95221340 NHQJBVGUHKIJAZ-UHFFFAOYSA-N 204.176 1.534 0 50 BDAA in-vitro C[C@H]1C(=O)CC(=O)N1C(=O)OC(C)(C)C 100089408 XLXSMICXDWTYCA-LURJTMIESA-N 213.233 1.111 0 50 BDAA in-vitro C[C@@H]1C[C@H]1C(=O)N(C)CCN(C)C1CC1 170598368 GWRPHVZPFJVKQR-MWLCHTKSSA-N 210.321 1.195 0 50 BDAA Cc1cccc(NC[C@@H](CO)[C@H]2CCOC2)n1 281062031 SZFIPFLPCVOFIV-RYUDHWBXSA-N 236.315 1.447 0 50 BDAA CC(C)c1cc(N(C)CCC2OCCO2)n[nH]1 195565969 PZENPQYOSNLTAN-UHFFFAOYSA-N 239.319 1.732 0 50 BDAA C[C@H]1CCCN(c2ccc(C(N)=O)cc2N)C1 19094033 RCECLIJCWZSIRW-VIFPVBQESA-N 233.315 1.604 0 50 BDAA CC[C@H]1C=CCN1C(=O)c1cc(=O)c(OC)c[nH]1 1506399661 PIKJVSGXJLLMKR-VIFPVBQESA-N 248.282 1.174 0 50 BDAA CCc1c(C)nn(C)c1NC(=O)C(C)(C)OC 1529190040 DITQVLQDUKHVEB-UHFFFAOYSA-N 239.319 1.654 0 50 BDAA Nc1ncnc2c1cnn2Cc1ccccc1 103258 MFJROXVGGWPNPO-UHFFFAOYSA-N 225.255 1.457 0 50 BDAA biogenic,in-vitro O=C(NCC(F)(F)F)Nc1ccncc1 528226 VYCDJAREUXRSGE-UHFFFAOYSA-N 219.166 1.765 0 50 BDAA COc1ccc(C[C@@H](CCCN)C(=O)O)cc1 229475955 QKNFULJIXKSMBM-LLVKDONJSA-N 237.299 1.677 0 50 BDAA Cc1nc(N)nc2c1C(=O)C[C@H](c1ccco1)C2 4741320 AKADFNRUSQLTHY-MRVPVSSYSA-N 243.266 1.873 0 50 BDAA CC(=O)c1cc2c(CO)cc(O)cc2oc1=O 5438722 XVZWWNMZVZWQKU-UHFFFAOYSA-N 234.207 1.194 0 50 BDAA biogenic,in-vitro Fc1ccccc1OCCn1ccnn1 128034107 VLQOJWOFYGYBHF-UHFFFAOYSA-N 207.208 1.496 0 50 BDAA Cc1ccccc1[C@H]1CN(CC(=O)O)[C@@H](C)CO1 237702449 MFDZMLKUMXJPBO-WCQYABFASA-N 249.310 1.841 0 50 BDAA COc1ccc2nc(C)c(C)nc2c1N 5159723 SDEJCUPNRCXJQN-UHFFFAOYSA-N 203.245 1.837 0 50 BDAA CCCN1CCN(C(=O)C2CCCC2)CC1 13324199 QMORCQDUZUBZSG-UHFFFAOYSA-N 224.348 1.731 0 50 BDAA C[C@@H]1CCCC[C@@H]1NC(=O)[C@@H]1CCCO1 16602942 UUUXGYBRRMHDAO-VWYCJHECSA-N 211.305 1.860 0 50 BDAA NC(=O)Nc1nc(O)cc(-c2ccccc2)n1 16884329 ZQNYGFDQIIKAIS-UHFFFAOYSA-N 230.227 1.340 0 50 BDAA CCN1CCC[C@@H]1CNCc1cccnc1 19527259 LOMXQNKDBFAGGB-CYBMUJFWSA-N 219.332 1.656 0 50 BDAA S=C1NC[C@@]2(CCCc3ccccc32)N1 19851118 LDLQRBJVEXZKAW-GFCCVEGCSA-N 218.325 1.696 0 50 BDAA NC[C@H]1CCCN(Cc2cccs2)C1 11888310 ZCDGCAIFQPSTRB-SNVBAGLBSA-N 210.346 1.919 0 50 BDAA in-vitro C[C@H](C(N)=O)N1CC[C@H]2CCCC[C@@H]2C1 251033521 LPAQALFERBCDIB-GMTAPVOTSA-N 210.321 1.372 0 50 BDAA Cc1cccc2nc(-c3nccnc3N)n(C)c12 164451044 NMBKIPQGQNKWNB-UHFFFAOYSA-N 239.282 1.921 0 50 BDAA CN(C)CCNC(=O)NC1CCCCC1 4550163 NZEDGSZBHQVOJM-UHFFFAOYSA-N 213.325 1.180 0 50 BDAA Cc1cc(C)n(-c2cc(-n3cccn3)ncn2)n1 1227003 BJXQLCORNQAPKL-UHFFFAOYSA-N 240.270 1.465 0 50 BDAA CCC[C@H](N)C(=O)N(C)[C@H]1CCN(C)[C@@H](C)C1 236790398 XGGPDQSXYNFCCM-SRVKXCTJSA-N 241.379 1.055 0 50 BDAA CC(C)n1ccc(C(=O)N[C@@H](C)c2ncc[nH]2)n1 408518164 VWRFGYQFYCYLMV-VIFPVBQESA-N 247.302 1.678 0 50 BDAA CO[C@H](C)c1noc(Cn2ccnc2C)n1 332733600 VEQBMWICHHOJFB-SSDOTTSWSA-N 222.248 1.330 0 50 BDAA N[C@@H]1C[C@H](C(=O)NCC2CCC=CCC2)[C@H]2C[C@H]21 1358316630 DNTJJBPMTIQNBL-RFQIPJPRSA-N 248.370 1.832 0 50 BDAA O=C(O)c1ccncc1I 331829 MJSNRTLYWDXHAQ-UHFFFAOYSA-N 249.007 1.384 0 50 BDAA COc1ccc(CCCNC(=N)N)cc1Cl 1813734 PPWAEDBTEIKPDB-UHFFFAOYSA-N 241.722 1.764 0 50 BDAA CN(C)CCCNC(=O)c1ccc(F)cc1 2901610 LGHONIWXOVCQRX-UHFFFAOYSA-N 224.279 1.507 0 50 BDAA Cc1nnc(CN=c2nc(C)c(C)c(C)[nH]2)o1 2356163988 ZNSAFUCACNDEGG-UHFFFAOYSA-N 233.275 1.127 0 50 BDAA CN(C)C[C@H]1CCc2ccccc2C1=O 3593575 OMCOACHXKJOZMD-LLVKDONJSA-N 203.285 1.993 0 50 BDAA O=S(=O)(O)c1nc2cc(Cl)ccc2[nH]1 6445991 JIBBHTOBDRHTPO-UHFFFAOYSA-N 232.648 1.463 0 50 BDAA COc1ccc(CNCC(OC)OC)cc1 7652336 OPGMXQALDADLBH-UHFFFAOYSA-N 225.288 1.404 0 50 BDAA CCCn1c(Cc2ccccc2)n[nH]c1=O 65526361 SLQNXUIEQIIJTL-UHFFFAOYSA-N 217.272 1.572 0 50 BDAA O=Cc1nccn1OCc1ccc(F)cc1 1394253 LZCYUJRLJGWFGC-UHFFFAOYSA-N 220.203 1.464 0 50 BDAA O=C1NC2(CCCC2)N=C1c1ccccc1 4890521 SCYOIQHZNDYTFY-UHFFFAOYSA-N 214.268 1.876 0 50 BDAA C=CC(=O)N1CC(N(C)C(=O)OC(C)(C)C)C1 1953181648 SOOJLUYNHFDYOF-UHFFFAOYSA-N 240.303 1.250 0 50 BDAA CCc1cc(C(=O)N2CCOC[C@@H]2CC)ccn1 77423006 MDKBCGVUIPOFBM-ZDUSSCGKSA-N 248.326 1.895 0 50 BDAA CC(C)[C@@]1(C)C[C@@H]1N=c1nc2[nH][nH]cc-2c(O)n1 334120104 KOXQQOCQJPCCQT-QPUJVOFHSA-N 247.302 1.279 0 50 BDAA C[C@]1(C(=O)N=c2cc(C3CC3)[nH][nH]2)C[C@H]1F 335173956 LJLDFZFHMFUQPI-KCJUWKMLSA-N 223.251 1.396 0 50 BDAA CC[C@@H]1C[C@H]1C(=O)N1CC(OC(F)F)C1 450962543 CFOYLYFQHNYAHN-HTRCEHHLSA-N 219.231 1.483 0 50 BDAA COC[C@@H]1CN(Cc2c[nH]cn2)CC(C)(C)O1 284490880 HIDKIXUNDNNWGN-NSHDSACASA-N 239.319 1.036 0 50 BDAA C[C@@H]1C[C@@H](NC(=O)CC(C)(F)F)CCO1 335756566 MHDPHUSLEQBWQA-SFYZADRCSA-N 221.247 1.715 0 50 BDAA O=C(O)c1ccc([C@@H]2CCCCN2)cn1 86003161 YLXCZHJLOWGJRN-VIFPVBQESA-N 206.245 1.594 0 50 BDAA C[C@H]1CNS(=O)(=O)c2ccc(F)cc2C1 199911535 XQUBZJWLVQKALZ-SSDOTTSWSA-N 229.276 1.296 0 50 BDAA CCOCCN(C)CCc1cccnc1 180997061 NLZWVDNQSQEVHN-UHFFFAOYSA-N 208.305 1.592 0 50 BDAA Cc1nc(CN2CC[C@H](N)C[C@H]2C)n(C)c1C 426510564 BUDMDGJDPMXTPI-SKDRFNHKSA-N 236.363 1.349 0 50 BDAA COc1cc(Br)cc2c1[C@H](N)CO2 238454712 QOOMPYQECJRTSO-ZCFIWIBFSA-N 244.088 1.850 0 50 BDAA C[C@H]1CCCN(CCNCc2cncn2C)C1 237501940 MZTIGFJXSIXSOX-LBPRGKRZSA-N 236.363 1.242 0 50 BDAA C[C@H]1C[C@@H]1C(=O)NC1C[C@@H]2CCC[C@H](C1)N2C 246948546 RZZMOAWLZHJQET-ZZIFITQXSA-N 236.359 1.774 0 50 BDAA O=C1[C@@H]2[C@@H]3C(=O)[C@@H]4[C@@H]5C=C[C@@H]6[C@@H]1[C@H]1[C@H]([C@H]65)[C@@H]4[C@@H]3[C@@H]12 247716975 OAKLDALJSOSMRF-GLTHAXHJSA-N 238.286 1.170 0 50 BDAA O=C1c2cccnc2CN1[C@H]1CC[C@H](O)CC1 244763921 OXYUVTFOJNFBKO-MGCOHNPYSA-N 232.283 1.341 0 50 BDAA CC(C)COc1ccc(-c2cn(C)nn2)cn1 2325756961 BAXUOGPBBQSBJK-UHFFFAOYSA-N 232.287 1.912 0 50 BDAA Cc1cc(NC(N)=O)cc2sc(=O)oc12 585152433 DFMCXLWDLAFLBH-UHFFFAOYSA-N 224.241 1.654 0 50 BDAA Cc1nsc(N2CCC[C@@H](F)C2)n1 306543501 WNXJEGJBHDANGK-SSDOTTSWSA-N 201.270 1.785 0 50 BDAA C[C@H]1CN(Cc2ccc(F)cn2)CCCO1 276411334 VSGGFGWNJULEKE-JTQLQIEISA-N 224.279 1.832 0 50 BDAA C[C@H](CCc1cccc(F)c1)NC(=O)C(=O)O 170596116 WFOXWMOXISMPPK-MRVPVSSYSA-N 239.246 1.348 0 50 BDAA Cc1ccnc(CN(C2CCC2)[C@@H](C)C(=O)O)n1 563455567 YFPDLLOGKAMMQM-JTQLQIEISA-N 249.314 1.613 0 50 BDAA COC(=O)Cc1cc(=O)oc2cc(O)ccc12 79405 YRNMDWOVAZLMDY-UHFFFAOYSA-N 234.207 1.214 0 50 BDAA biogenic,in-vitro C[C@H](O)CNC(=O)C1CCC(F)(F)CC1 127105764 BDXWYVUQUJPKIW-ZETCQYMHSA-N 221.247 1.309 0 50 BDAA O=C(O)c1cc(C(F)(F)F)cnc1F 238630653 KJXSKIXGJWRENE-UHFFFAOYSA-N 209.098 1.938 0 50 BDAA in-vitro COC(=O)Cc1ccc(OC)cc1OC 13339686 IEVKGWFWALGWGF-UHFFFAOYSA-N 210.229 1.419 0 50 BDAA in-vitro Cc1n[nH]c(C)c1CC(=O)N1CCC[C@@H]2C[C@H]21 672132937 SSGONMDXTDABCR-ZYHUDNBSSA-N 233.315 1.580 0 50 BDAA O=C(Cc1ccccc1)[C@@H]1CCCNC1 19088729 GVMHERHUVPIZHD-GFCCVEGCSA-N 203.285 1.798 0 50 BDAA in-vitro O=C(O)COc1cccc2nsnc12 326328 ZIGWXPPBJHAPGN-UHFFFAOYSA-N 210.214 1.155 0 50 BDAA in-vitro COc1cc(NCC[C@@H]2CCCN2C)ncn1 32578160 KZGGLUPBUDOPQE-JTQLQIEISA-N 236.319 1.381 0 50 BDAA C[C@]1(C(=O)N2CCC[C@H]2CC(=O)O)CC1(F)F 263216782 OFXFOHQEIMEQMB-OIBJUYFYSA-N 247.241 1.497 0 50 BDAA CCS(=O)(=O)C[C@@H](O)C1CCCCC1 405106845 QCRVEDUUERUCTM-SNVBAGLBSA-N 220.334 1.362 0 50 BDAA OC[C@@H]1CCCN1c1ncnc2scnc12 320890829 INRNROJVPJOOIS-ZETCQYMHSA-N 236.300 1.047 0 50 BDAA C[C@H](CN)N(C)C(=O)c1cc2c(s1)CCC2 237638324 VYIAXLSALVWREN-MRVPVSSYSA-N 238.356 1.656 0 50 BDAA CCCn1nnnc1NC(=O)c1cccs1 386318 QNTKHVXKWRFNIW-UHFFFAOYSA-N 237.288 1.397 0 50 BDAA C[C@@H]1C[C@@H](C(F)(F)F)n2ncc(C(=O)O)c2N1 377242 RGGRSXDCXFADGM-XINAWCOVSA-N 249.192 1.889 0 50 BDAA Cc1c[nH]c(I)n1 1563468 MKYIDOKPUHVHJL-UHFFFAOYSA-N 208.002 1.323 0 50 BDAA c1cncc(-c2nn3cnnc3s2)c1 2219176 SCJQJXRPPKCQJB-UHFFFAOYSA-N 203.230 1.248 0 50 BDAA CN1CCCN(C(=O)C2CCCCC2)CC1 3256584 YKYRUAQCPQGZBD-UHFFFAOYSA-N 224.348 1.731 0 50 BDAA COc1cc2nc(N)sc2cc1OC 8581416 KJRDZJGBIBLGKB-UHFFFAOYSA-N 210.258 1.896 0 50 BDAA OC[C@@H]1C[C@H](F)CN1c1ncc(Cl)cn1 343948078 FQAMPFLDAXFJKL-YUMQZZPRSA-N 231.658 1.039 0 50 BDAA C[C@@H]1CC(=O)CC[C@@H]1C(=O)Nc1nncs1 134376460 HCAMDHNQWLYAPI-SVRRBLITSA-N 239.300 1.482 0 50 BDAA O=C(O)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)N1CCCC1 100799932 YLFMXKNMYTYVQE-MMWGEVLESA-N 237.299 1.356 0 50 BDAA CN(C)C(=S)Nc1ccc2nccnc2c1 22130496 HZMFXIUDTWSUAF-UHFFFAOYSA-N 232.312 1.888 0 50 BDAA C=CC(=O)N1CCCC[C@@H]1c1cnn(C)c1 328600374 XOXQLKPEPNXSGD-LLVKDONJSA-N 219.288 1.660 0 50 BDAA COC(=O)[C@H](C)n1cc(Cl)c(C)n1 70688888 MGRHPAIVHKBFDE-LURJTMIESA-N 202.641 1.579 0 50 BDAA C[C@@H]1OCC[C@@H]1N[C@H](C)CCn1cccn1 253369708 GZVGDQZSELVZSH-WOPDTQHZSA-N 223.320 1.429 0 50 BDAA CCN1C[C@H](c2ccccc2)[C@](F)(CO)C1 336256410 AGUMVWMAWYHFHF-CHWSQXEVSA-N 223.291 1.806 0 50 BDAA COC(=O)C(=O)NC12CC3CC(CC(C3)C1)C2 71774327 WGCMNDRAJIWYSZ-UHFFFAOYSA-N 237.299 1.244 0 50 BDAA CC(C)c1cnc(NS(C)(=O)=O)s1 130094105 JGDQWXZSUCUWCD-UHFFFAOYSA-N 220.319 1.638 0 50 BDAA Nc1nc(=O)nc(SCc2ccccc2)[nH]1 49474077 KCXMSZGXMLZXLO-UHFFFAOYSA-N 234.284 1.039 0 50 BDAA CC(=O)c1ccc(C(=O)NC[C@@H]2CCCN2)cc1 178715654 NZVRXGJOOFRHPM-ZDUSSCGKSA-N 246.310 1.371 0 50 BDAA COCc1nc2nccc(-c3ccncc3)n2n1 49548224 OETMWVVGTJIXBK-UHFFFAOYSA-N 241.254 1.333 0 50 BDAA C[C@@H](O[C@@H]1CCCCO1)C(C)(C)CO 43214676 IXIGGJJMBSLKPK-NXEZZACHSA-N 202.294 1.937 0 50 BDAA Cc1cc(OC[C@H](O)CNC(C)C)ccc1O 96028170 DQLBVUUKESTRFO-LLVKDONJSA-N 239.315 1.438 0 50 BDAA C[C@@H]1CN(C(=O)NC2CCCC2)C[C@]1(C)O 91440465 DZRRAFAKSASYPZ-SKDRFNHKSA-N 226.320 1.341 0 50 BDAA N[C@H]1CC[C@@H](NCc2ccccn2)CC1 238689448 REYVYFAQYPZIPF-XYPYZODXSA-N 205.305 1.441 0 50 BDAA CCCC(=O)NCc1cc2n(n1)CCC2 2325760677 SXEFCBJGIKEMMU-UHFFFAOYSA-N 207.277 1.246 0 50 BDAA O=C(O)c1ccc(OC(F)F)nc1F 263625365 ZGPVDOPPIHXVTO-UHFFFAOYSA-N 207.107 1.520 0 50 BDAA CCCCOCC(=O)NCc1cc(C)ccn1 294151196 OQXHQAXLRGVADT-UHFFFAOYSA-N 236.315 1.823 0 50 BDAA COC(=O)c1ccc(Br)c(F)c1N 575523692 MYJPKZVETCGEEU-UHFFFAOYSA-N 248.051 1.957 0 50 BDAA CCN(CC)CCN(CC)C1CCN(C)CC1 19637456 LOJUJLKBSOJDRU-UHFFFAOYSA-N 241.423 1.744 0 50 BDAA Cc1cc(C(=O)OCc2cncs2)ncn1 170600281 QDJBBECMTHRDCN-UHFFFAOYSA-N 235.268 1.599 0 50 BDAA O=C(NCC1CC1)c1nn[nH]c1-c1ccccc1 188985437 GWKKGBYIPXUAKD-UHFFFAOYSA-N 242.282 1.612 0 50 BDAA CSC[C@H](C)C(=O)Nc1conc1C 585130478 RMGWDIQKDLBPPG-LURJTMIESA-N 214.290 1.921 0 50 BDAA O[C@]1(CNCc2ccccc2)CN2CCC1CC2 714054215 PSVQWEOVNFHSGL-OAHLLOKOSA-N 246.354 1.233 0 50 BDAA COc1cncc(Br)c1C=O 211805150 GIITXWQUHWXMIX-UHFFFAOYSA-N 216.034 1.665 0 50 BDAA in-vitro O=C(O)[C@@H]1CCCN(C(=O)c2ccco2)C1 873470 JJTYFIFTNRNBSS-MRVPVSSYSA-N 223.228 1.216 0 50 BDAA in-vitro FC(F)Oc1ccc(Cn2ccnn2)cc1 128029907 ITZGKLFIHCMKPD-UHFFFAOYSA-N 225.198 1.928 0 50 BDAA C[C@H]1CN(c2cc(C(=O)O)ccn2)CCO1 19844664 OHKHOZMYPXKQMG-QMMMGPOBSA-N 222.244 1.005 0 50 BDAA in-vitro O=c1cc(CO[C@H]2CCCCO2)occ1O 34130600 RAXXDUFDJJNHTI-NSHDSACASA-N 226.228 1.389 0 50 BDAA in-vitro C[C@H](CCO)NCc1cccn1C(F)F 1616030559 CVGQMERYGLJNDQ-MRVPVSSYSA-N 218.247 1.744 0 50 BDAA O=C1C=C2C(F)=NC3=C2[C@H](CCC3)CN1 1772715357 QGADOMIFOCJKHT-ZCFIWIBFSA-N 206.220 1.478 0 50 BDAA Cc1cc(I)c[nH]c1=O 13467811 SMXYHYVNDWELHQ-UHFFFAOYSA-N 235.024 1.288 0 50 BDAA CCc1ccc(-n2c(C)cc(=O)[nH]c2=O)cc1 16579088 JULSPKVPFOAEDD-UHFFFAOYSA-N 230.267 1.397 0 50 BDAA CCc1ccc(CNCCNC[C@@H](C)O)cc1 19370637 LVSVHSNVCDDROX-GFCCVEGCSA-N 236.359 1.309 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@H]2CCC(=O)[C@H]21 202665876 FBONPFZMFQDEFQ-CBAPKCEASA-N 211.261 1.585 0 50 BDAA Cc1nc(N2CCCCC2)ncc1C(=O)O 11729722 ZSUDXFSROAJWIJ-UHFFFAOYSA-N 221.260 1.474 0 50 BDAA in-vitro Cc1nc[nH]c1CN(C)Cc1c(C)noc1C 67692046 JVMYRPAAEUWQIU-UHFFFAOYSA-N 234.303 1.955 0 50 BDAA O=C(O)CNc1cccc(Cl)c1C(=O)O 393494 OIXXWHGSUFJMBM-UHFFFAOYSA-N 229.619 1.535 0 50 BDAA Cn1cnc2nc(N3C[C@H]4CCC[C@H]4C3)ncc21 2356139730 JBWPNYJSYVXZES-AOOOYVTPSA-N 243.314 1.600 0 50 BDAA CN1C(=O)C2(OCCCO2)c2ccccc21 3121045 UURMYIIEVZWVIU-UHFFFAOYSA-N 219.240 1.253 0 50 BDAA CCn1c(CCNC=O)nc2ccccc21 4810516 HAKNLAGSKVJEGP-UHFFFAOYSA-N 217.272 1.345 0 50 BDAA OCCOCCNCc1c(F)cccc1Cl 6888624 YDTIOEXPFHTIOE-UHFFFAOYSA-N 247.697 1.578 0 50 BDAA CSc1ccc(N2CCCS2(=O)=O)cc1 12336682 QOOTVYRKLYAIHA-UHFFFAOYSA-N 243.353 1.948 0 50 BDAA COC(=O)[C@H]1C[C@H](NC(=O)OC(C)(C)C)C1 101714798 LJEVCFPGOOEUKG-OCAPTIKFSA-N 229.276 1.463 0 50 BDAA CC[C@H](C)c1c(O)nc2n(c1=O)CCCS2 9348949 SRSSFJRAKHITND-ZETCQYMHSA-N 240.328 1.958 0 50 BDAA CCOC(=O)[C@H]1CCCCN1Cc1cccnc1 22591096 ZAAGLAIJWRJUAF-CYBMUJFWSA-N 248.326 1.999 0 50 BDAA COC(=O)c1ccc(OC(F)F)cn1 118048176 GYLVRIHLZDZLRZ-UHFFFAOYSA-N 203.144 1.470 0 50 BDAA Cc1nnsc1CN(C)Cc1ncc[nH]1 67850713 VLTFVEGQLULLCJ-UHFFFAOYSA-N 223.305 1.202 0 50 BDAA OCc1cc(F)cc(N2CCOCC2)c1 116801511 XCYHBFVMBFXUBO-UHFFFAOYSA-N 211.236 1.155 0 50 BDAA COC(=O)c1ccc(-n2cncn2)cc1Cl 12336430 LWJWMJWSQGGXPO-UHFFFAOYSA-N 237.646 1.707 0 50 BDAA COC[C@H](C)NCCNc1cccnc1 65380317 KUUTUFJZXAHFEA-JTQLQIEISA-N 209.293 1.118 0 50 BDAA CCn1nccc1C(=O)Nc1nccs1 800724 LHQJWKNRHQBZDG-UHFFFAOYSA-N 222.273 1.612 0 50 BDAA CCn1cc(N)c(C(=O)NCc2ccco2)n1 2537015 RWQNMBQTHNALHB-UHFFFAOYSA-N 234.259 1.008 0 50 BDAA CC(=O)N[C@@H]1CCN(c2ccc3cc[nH]c3n2)C1 72150705 AGQUZDOZKWSBEE-LLVKDONJSA-N 244.298 1.278 0 50 BDAA N[C@H](CO)c1ccc(Cl)cc1Cl 34384617 VWMOCFARWTYBNT-MRVPVSSYSA-N 206.072 1.986 0 50 BDAA N[C@H]1CCCN(C(=O)CCCc2ccccn2)C1 157768493 VOXXNKZEVAHAFW-LBPRGKRZSA-N 247.342 1.354 0 50 BDAA C[C@@H](NC(=O)[C@@]1(C)CCOC1)C(C)(F)F 334696009 IMKBHTOPIKSWGT-APPZFPTMSA-N 221.247 1.573 0 50 BDAA CCn1cc(C(=O)Nc2nncn2C2CC2)cn1 285843136 OUYQWWFPLZXWMR-UHFFFAOYSA-N 246.274 1.082 0 50 BDAA CCc1ccc(C(=O)N[C@H](C)Cn2cccn2)[nH]1 223163285 NWBHUSGYMRGOCN-SNVBAGLBSA-N 246.314 1.592 0 50 BDAA CN(Cc1cnn(C(C)(C)C)c1)Cc1nnc[nH]1 179798699 KYWRJBYJFLNFRF-UHFFFAOYSA-N 248.334 1.388 0 50 BDAA CC[C@@H]1CN(C(=O)c2ccsn2)CCCO1 295206704 WBGIEAFYQLYTFH-SECBINFHSA-N 240.328 1.784 0 50 BDAA C[C@H](O)COC1CN(C(=O)OC(C)(C)C)C1 263624324 PIDDEXAYDWURFY-QMMMGPOBSA-N 231.292 1.003 0 50 BDAA CC[C@H]1C(=O)Nc2ccc(OC)cc2C(=O)N1C 534642367 PJXCQRDFPNXOLJ-NSHDSACASA-N 248.282 1.498 0 50 BDAA Cc1nc2c(C(=O)N(C)C)cccc2o1 280782211 KHFYJRFAQBSBPZ-UHFFFAOYSA-N 204.229 1.838 0 50 BDAA Cc1nc(-c2cccn2C)n(CC(C)(C)O)n1 825291947 AWUPAOXZOGZEKK-UHFFFAOYSA-N 234.303 1.363 0 50 BDAA C=CC(=O)N[C@@H](c1ccco1)C(F)F 1875382566 HEFUSRNABABNRM-QMMMGPOBSA-N 201.172 1.888 0 50 BDAA C=CC(=O)N[C@@H]1CCCC[C@@H]1[S@](=O)CC 1776000252 HRWYAQKMWPOCCO-HFBDOXOYSA-N 229.345 1.368 0 50 BDAA Cc1cnc([C@H](C)NC(=O)c2cnc(C)[nH]2)[nH]1 1857685741 RLQMIJMXLGCTOI-ZETCQYMHSA-N 233.275 1.241 0 50 BDAA Cc1ccccc1C(=O)N1CCCC[C@H]1CO 29300 SXOHZCISRVDPKZ-LBPRGKRZSA-N 233.311 1.982 0 50 BDAA O=C(NCCn1cccn1)Nc1ccc(F)cn1 122937013 LEULSLBABVGUCD-UHFFFAOYSA-N 249.249 1.239 0 50 BDAA CCOC(=O)Cc1cn2ccccc2n1 9238560 CELPSGSLQYBSCR-UHFFFAOYSA-N 204.229 1.440 0 50 BDAA in-vitro CC[C@H](C)NC(=O)[C@H]1CCCC[C@@H]1C(=O)O 10120477 WMPANUWJMFSCAC-GUBZILKMSA-N 227.304 1.792 0 50 BDAA in-vitro Cc1nc([C@H](C)N2CCC[C@@](C)(F)C2)n[nH]1 334646795 NNQIAKBQXGBZIH-GZMMTYOYSA-N 226.299 1.998 0 50 BDAA OCCCNc1cncc(Br)c1 157346802 LCPUCKQAXXVTKJ-UHFFFAOYSA-N 231.093 1.638 0 50 BDAA CS(=O)(=O)c1ccc(N)cc1N1CCCC1 15443706 AMMYEUZBQIIWPL-UHFFFAOYSA-N 240.328 1.273 0 50 BDAA COc1ccc(OC)c2[nH]c(=O)c(C)nc12 16930519 KHLBJJXYGWMXCT-UHFFFAOYSA-N 220.228 1.249 0 50 BDAA CC(C)(C)OC(=O)N1CC(c2cc(N)[nH]n2)C1 167017837 HUWAVFVZXBJKPT-UHFFFAOYSA-N 238.291 1.326 0 50 BDAA CCNC(=O)COc1ccc(C=O)cc1 19509492 NQIMGSDAHRSSOW-UHFFFAOYSA-N 207.229 1.014 0 50 BDAA in-vitro O=C(NC1CCCC1)N1CCC(F)(F)C1 313362287 SPTCNWCVHAHXKD-UHFFFAOYSA-N 218.247 1.980 0 50 BDAA Cn1nncc1CN[C@H]1CCOC2(CCC2)C1 329186634 AVWXDJDZJANYCD-JTQLQIEISA-N 236.319 1.006 0 50 BDAA Cc1ncsc1CN[C@@H](C)C(C)(C)CO 863982523 RJXVBBULCOMPTO-VIFPVBQESA-N 228.361 1.948 0 50 BDAA CNc1ccc(C(=O)N2CC3(CC3)C2)cn1 926461239 CJISTGDWTQZPAS-UHFFFAOYSA-N 217.272 1.359 0 50 BDAA CC1=CC[C@H]([C@]2(C)CCC(=O)O2)C[C@@H]1O 2332925080 UNIPZVVERHJIFN-NHCYSSNCSA-N 210.273 1.799 0 50 BDAA COC(=O)Cn1c(=O)oc2ccc(Cl)cc21 107795 ZLSRVVWTDNQNHL-UHFFFAOYSA-N 241.630 1.421 0 50 BDAA CCN=c1cc[nH]c(-c2ccc(CCN)cc2)n1 2356136947 CPIOPGUXOJEOBS-UHFFFAOYSA-N 242.326 1.499 0 50 BDAA O=C1CCC[C@H]2[C@@H]3CCCN4CCC[C@@H](CN12)[C@H]34 4196456 ZSBXGIUJOOQZMP-PWNZVWSESA-N 248.370 1.872 0 50 BDAA biogenic COC(=O)c1ccc(C(=O)NC2CC2)cc1 8035012 JBDRDSSFRZFSQD-UHFFFAOYSA-N 219.240 1.365 0 50 BDAA Cc1nc(CNC(=O)C2CCCC2)no1 118647947 MZZWEUFFGNSHHF-UHFFFAOYSA-N 209.249 1.184 0 50 BDAA Cc1cc(CN(Cc2nccn2C)C2CC2)on1 215694108 RNYDOWYOKRLDLH-UHFFFAOYSA-N 246.314 1.881 0 50 BDAA O=C(c1nc2ccccc2c(=O)[nH]1)N1CCCC1 20744721 AWNUBUXYPDESGX-UHFFFAOYSA-N 243.266 1.159 0 50 BDAA CC[C@@H](C)[C@@H](OC)C(=O)Nc1cn[nH]c1 331040190 PZWZGWMEFZEOGV-VXNVDRBHSA-N 211.265 1.409 0 50 BDAA CCCN[C@H]1CCC2=C(C1)S[C@@H](N)[N]2 409420676 SZELFFJGBYSIGW-XVKPBYJWSA-N 212.342 1.344 0 50 BDAA CC[C@H]1N=C(O)N(CC[C@@H]2CCCCO2)C1=O 329782166 NTNFMNGABYFDKZ-VHSXEESVSA-N 240.303 1.480 0 50 BDAA COc1ccc(OC)c(-c2cc(=O)[nH]c(C)n2)c1 234963286 IUWXGMBWPATJAH-UHFFFAOYSA-N 246.266 1.763 0 50 BDAA CC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1[C@@H](N)C2 71373466 JRZFZVWZIJNIEQ-XHNCKOQMSA-N 212.293 1.486 0 50 BDAA C[C@H](CNC(=O)C1C(C)(C)C1(C)C)CC(=O)O 158522887 INIBXIZHVLVZIU-QMMMGPOBSA-N 241.331 1.896 0 50 BDAA O=C(O)CN1CCOC[C@H]1Cc1ccccc1 263120559 RGEQTNPLBZBRDJ-GFCCVEGCSA-N 235.283 1.015 0 50 BDAA O=C(O)Cc1ccnc(C(F)(F)F)c1F 238695639 FRGRBUKTHIWINZ-UHFFFAOYSA-N 223.125 1.867 0 50 BDAA COC(=O)[C@@H]1CC2(CCSCC2)CN1 258161388 BGEKYUQPHXEXFU-QMMMGPOBSA-N 215.318 1.035 0 50 BDAA O=C1NCCCC[C@@H]1N[C@@H]1C[C@H]2CC[C@H]1C2 250831475 JGTGYIRLAVRRBR-FIQHERPVSA-N 222.332 1.433 0 50 BDAA COc1ccc([S@](=O)O)c(C)c1F 675061971 WJCKBDIBHVGYGR-UHFFFAOYSA-N 204.222 1.723 0 50 BDAA CN1C[C@@H]2CCC[C@H]1CN(C(=O)c1ccoc1)C2 670452375 OJOHSCLDWXTGHF-AAEUAGOBSA-N 248.326 1.836 0 50 BDAA C=CC(=O)N1C[C@@H](O)[C@H](c2ccccc2)C1 1776005057 ZCEJIJKPBCBZEG-NWDGAFQWSA-N 217.268 1.159 0 50 BDAA C=CC(=O)N1CC2(CCCCC2)C[C@@H]1CO 1776004986 VTOXSBWQNLTSCQ-LLVKDONJSA-N 223.316 1.716 0 50 BDAA COc1c(Br)ccc(N)c1C(=O)O 95635058 DZNJZWZQCNFPPK-UHFFFAOYSA-N 246.060 1.738 0 50 BDAA in-vitro CC(C)c1nc([C@H]2CCCCN2CCO)n[nH]1 408196777 FOCGQJIQXBYVCL-SNVBAGLBSA-N 238.335 1.447 0 50 BDAA O=C1NCc2cc(Br)cnc21 79065047 MIVZJHZGDCIYBT-UHFFFAOYSA-N 213.034 1.088 0 50 BDAA in-vitro O=C(O)C(=O)c1cccc(Br)c1 39191296 NOKUFSBJFYUWLW-UHFFFAOYSA-N 229.029 1.716 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CC[C@H](F)C(=O)C1 84239392 ZRQXQCQSKSYTBU-ZETCQYMHSA-N 217.240 1.534 0 50 BDAA in-vitro Cc1cnc(CN(C[C@@H]2CCCN2)C2CC2)o1 583621999 LNPDPLZULKHKAW-NSHDSACASA-N 235.331 1.699 0 50 BDAA C[C@H]1CN(C(=O)N=c2ccc(C3CC3)n[nH]2)[C@@H]1C 585119432 HPZJTGKGTMNNCU-DTWKUNHWSA-N 246.314 1.648 0 50 BDAA COc1cc(NC(=O)C(F)F)cc(Cl)n1 585124669 MEBCMWHMXQPZPK-UHFFFAOYSA-N 236.605 1.947 0 50 BDAA Cc1cscc1C(=O)N[C@H]1CCCNC1 86816288 SFTSWWWXQSCAOY-VIFPVBQESA-N 224.329 1.538 0 50 BDAA CN(C)c1noc(COC(=O)C2CCCC2)n1 789786702 ATEWNUQHIOFQKO-UHFFFAOYSA-N 239.275 1.369 0 50 BDAA CCOC(=O)C1=CN(C)C(=CN=O)C=C1 1857524712 AFEZZUWJUBBMEY-UHFFFAOYSA-N 208.217 1.543 0 50 BDAA OCCCN1CCc2[nH]nc(C3CC3)c2CC1 1857672893 JFYLDTJJQHVLNA-UHFFFAOYSA-N 235.331 1.070 0 50 BDAA NC(=O)COc1ccc(C=O)cc1Cl 620706 DHFRSTCPYRRWCN-UHFFFAOYSA-N 213.620 1.017 0 50 BDAA in-vitro FC(F)(F)c1nnc2ccc(Cl)nn12 1066810 IJESFQCCOFNOQG-UHFFFAOYSA-N 222.557 1.797 0 50 BDAA in-vitro CCOC(=O)C(=O)CC(=O)C(C)(C)C 4262684 NIMKIMUBJFWPTD-UHFFFAOYSA-N 200.234 1.124 0 50 BDAA in-vitro O=C(N[C@H](C1CCC1)C1CC1)c1csnn1 333304233 CKYJNXCVZFESAM-SNVBAGLBSA-N 237.328 1.847 0 50 BDAA CCS(=O)(=O)Nc1c(C)cccc1F 128771218 HSWSZCDIPVFMCT-UHFFFAOYSA-N 217.265 1.896 0 50 BDAA Cc1cnn([C@@](C)(C[C@@H]2CCOC2)C(=O)O)c1 1776006950 AXEKPSKKHAPYEV-JQWIXIFHSA-N 238.287 1.418 0 50 BDAA Cc1c(C(=O)O)c(=O)[nH]c2cc3c(cc12)OCO3 143757742 QLZULRRQIQQKID-UHFFFAOYSA-N 247.206 1.263 0 50 BDAA Cc1cc(Cl)ccc1-n1cnc(O)n1 143827672 UIORRJDOYYYEAF-UHFFFAOYSA-N 209.636 1.935 0 50 BDAA in-vitro COC(CNC(=O)OCc1ccccc1)OC 34483564 SGVVZHZJVANCRU-UHFFFAOYSA-N 239.271 1.532 0 50 BDAA in-vitro CCCNc1ncc(C(=O)C2CCOCC2)cn1 1772811453 WKRRDUQEUIGKFA-UHFFFAOYSA-N 249.314 1.908 0 50 BDAA CNC(=O)Oc1ccc(C=O)cc1OC 5668877 VCONHPHGORWRQI-UHFFFAOYSA-N 209.201 1.226 0 50 BDAA O=C(O)[C@H]1CCN1C(=O)OCc1ccccc1 13375225 IUWBMOQXJOJWBF-SNVBAGLBSA-N 235.239 1.482 0 50 BDAA Cc1cccc(CN2CCN(C)CC2)c1 19537489 GPUNOVJFCWZTGV-UHFFFAOYSA-N 204.317 1.742 0 50 BDAA C=CC(=O)N[C@H]1CCN(c2ccccc2OC)C1 848979543 QRELRSVRYVPTIU-NSHDSACASA-N 246.310 1.576 0 50 BDAA C[C@H](Cn1cccn1)NC[C@H]1CCCC[C@H]1O 253397314 XOMCCNFVZYDPGH-JHJVBQTASA-N 237.347 1.412 0 50 BDAA CCc1cc(CC)nc(N2C[C@H](O)C3(CC3)C2)n1 376434525 LFLCAHNMTASAEI-LBPRGKRZSA-N 247.342 1.563 0 50 BDAA Oc1nc(Cc2cn[nH]c2)nc2ccccc12 2325776554 YDLLYMWITJMIGE-UHFFFAOYSA-N 226.239 1.649 0 50 BDAA COCCC(=O)Nc1cc(-c2cccnc2)n[nH]1 133086102 NWRKQMSDRYTJAO-UHFFFAOYSA-N 246.270 1.447 0 50 BDAA COc1ccc(NC(=O)CCC(=O)O)cc1 65325 SXTDOBIIAISFSI-UHFFFAOYSA-N 223.228 1.499 0 50 BDAA biogenic O=C(O)CCCC(=O)Nc1nccs1 120564 KIGCPAJFAFXJHS-UHFFFAOYSA-N 214.246 1.337 0 50 BDAA O=S(=O)(CCN1CCCC1)c1ccccc1 160829 XPTVKCLAOTZHOT-UHFFFAOYSA-N 239.340 1.556 0 50 BDAA COc1cc(C=O)c(Cl)cc1OCC(N)=O 336081 PKTBFTZLCXEFDX-UHFFFAOYSA-N 243.646 1.025 0 50 BDAA C[C@@H](CC(=O)O)n1nnc2ccccc21 350037 FEKISXNJRGSDHP-ZETCQYMHSA-N 205.217 1.467 0 50 BDAA CCOC(=O)c1ccc(N)c(OCC)c1 345697 LYTRTSUGQUYFDO-UHFFFAOYSA-N 209.245 1.844 0 50 BDAA in-vitro Cc1c(C)[n+]([O-])c(-c2ccccc2O)n1O 389942 NWNFVQNPWQGJEI-UHFFFAOYSA-N 220.228 1.348 0 50 BDAA O=C1CCC(=O)N1c1nc2ccccc2s1 440204 OOMLUSQHTDXGPR-UHFFFAOYSA-N 232.264 1.950 0 50 BDAA NCCNC(=O)c1cc2ccccc2cc1O 2001245 LKDKFADINSRVMX-UHFFFAOYSA-N 230.267 1.234 0 50 BDAA CN1CCc2c(sc(N)c2C(=O)O)C1 2272322 VQZLJWGKOTZDDG-UHFFFAOYSA-N 212.274 1.016 0 50 BDAA NC(=O)C(=O)Nc1ccc(Cl)c(Cl)c1 2494701 FLHQSFGLOSBENU-UHFFFAOYSA-N 233.054 1.417 0 50 BDAA O=C1C[C@@H](c2ccc(Cl)cc2)NC(=O)N1 2635359 NAJCDYWRLRNOTN-QMMMGPOBSA-N 224.647 1.611 0 50 BDAA COc1cc(C=O)cc(Cl)c1OCC(N)=O 2767995 KNWGWROBBUMATG-UHFFFAOYSA-N 243.646 1.025 0 50 BDAA CCOC(=O)[C@@]1(C(=O)O)C[C@@H]1c1ccccc1 3080831 DIKKCRMDEAACQI-MFKMUULPSA-N 234.251 1.808 0 50 BDAA Oc1cccc(-c2nc(N3CCOCC3)n[nH]2)c1 2356146088 QTMRDELLPHXMSD-UHFFFAOYSA-N 246.270 1.014 0 50 BDAA O=C1c2ccccc2C(=O)N1C[C@@H]1CS1 4950867 GTCCDZBQJAYKTO-SSDOTTSWSA-N 219.265 1.398 0 50 BDAA COc1c(C)cc(C(=O)O)cc1[N+](=O)[O-] 59232376 AHVHWBJKSKTEBI-UHFFFAOYSA-N 211.173 1.610 0 50 BDAA COC(=O)C[C@@H]1C(=O)[C@H]2C[C@H]1C(C)(C)C2 104303126 KCRDOXXFWIPQSX-XHNCKOQMSA-N 210.273 1.801 0 50 BDAA O=Cc1ccc(/C=C2/SC(=O)NC2=O)cc1 27533237 MYGMULWOOZQJAD-WEVVVXLNSA-N 233.248 1.823 0 50 BDAA O=C(O)CNc1ccccc1C(=O)N1CCCC1 55271276 BVZLQYSSKWPSCT-UHFFFAOYSA-N 248.282 1.419 0 50 BDAA CC1(C)N=C(Nc2ccccc2)NC(=N)N1 2464231 JPHQETJAWFRRBM-UHFFFAOYSA-N 217.276 1.318 0 50 BDAA in-vitro CN(C[C@H]1CCCO1)c1ccc(F)cn1 252490620 KXXZKQFGXHAKAQ-SNVBAGLBSA-N 210.252 1.836 0 50 BDAA O=C(O)CCCc1nnc2ccc(Cl)nn12 32500175 XARCPAXVULGGQA-UHFFFAOYSA-N 240.650 1.185 0 50 BDAA Cc1ccc(CNC2=NCCCN2)c(C)c1 252500641 SZQQJIOBHMXFOI-UHFFFAOYSA-N 217.316 1.742 0 50 BDAA COc1ccc(F)c(F)c1CC(=O)O 2528407 SPSVPCOXZRUNQI-UHFFFAOYSA-N 202.156 1.601 0 50 BDAA CCCCNCC[P@@](=O)(O)OCC 4012852 OVVUOJPFHQFLIU-UHFFFAOYSA-N 209.226 1.598 0 50 BDAA COc1cccc(/C=C\C(=O)O)c1OC 5351463 QAXPUWGAGVERSJ-SREVYHEPSA-N 208.213 1.802 0 50 BDAA CC[C@H](C)[C@@H](OC)C(=O)Nc1cn[nH]c1 331040188 PZWZGWMEFZEOGV-IONNQARKSA-N 211.265 1.409 0 50 BDAA Cc1cc(F)ccc1NCc1cnnn1C 129918834 MIPOQGJIHUTMAV-UHFFFAOYSA-N 220.251 1.875 0 50 BDAA COc1ccccc1[C@H]1CCCN1C(=O)[C@@H](C)N 158118658 RNOLUTJVBVWOSC-ZYHUDNBSSA-N 248.326 1.706 0 50 BDAA CCN(CC)CCNNC(C1CC1)C1CC1 71773105 GJYQYMIKZPYBKJ-UHFFFAOYSA-N 225.380 1.611 0 50 BDAA O=C(O)c1cc2c(cc1C(=O)O)CCCC2 71773441 CRVQVKSLRXYHDH-UHFFFAOYSA-N 220.224 1.962 0 50 BDAA COC(=O)[C@H](N[C@@H]1CC[C@H](C)[C@H](C)C1)[C@@H](C)O 225412351 NBQKIPKEPMTKNT-VSSNEEPJSA-N 243.347 1.323 0 50 BDAA COC(=O)c1nc(C)ccc1Br 225841754 IUQMIDJSHQTFJN-UHFFFAOYSA-N 230.061 1.939 0 50 BDAA Nc1cc(Cl)nc(Cl)c1C(=O)O 85210588 VOVZKEQDQUXIDG-UHFFFAOYSA-N 207.016 1.669 0 50 BDAA COC(=O)[C@H]1CCN1c1ccccc1C(=O)O 725345401 OIOUYELDHZTSEI-SNVBAGLBSA-N 235.239 1.137 0 50 BDAA CCOc1ccnc(N2CCOC(C)(C)C2)n1 823399278 FSFRHXBDXYZCDM-UHFFFAOYSA-N 237.303 1.491 0 50 BDAA C=CC(=O)NC[C@H]1c2ccccc2C(=O)N1C 863971200 IRIJSJYDBRQGMQ-NSHDSACASA-N 230.267 1.116 0 50 BDAA C=CC(=O)N[C@@H]1[C@H]2Cc3cc(F)ccc3[C@H]21 863971330 PCYFXOYTHSLCRP-CYZMBNFOSA-N 217.243 1.766 0 50 BDAA COCCCNCc1c(F)cncc1F 685945928 GMSTZDQMWVVPEE-UHFFFAOYSA-N 216.231 1.486 0 50 BDAA C=CC(=O)N[C@@]1(c2ccccc2)CCOC1 1875368723 LYZSILXBZGUXFS-ZDUSSCGKSA-N 217.268 1.604 0 50 BDAA C[C@H]1C[C@H]1C(=O)Nc1cnnn1-c1ccccc1 1332543692 OYQQGWOBMSAGKO-GXSJLCMTSA-N 242.282 1.862 0 50 BDAA COC(=O)c1cc(-c2ccccn2)[nH]n1 60725990 QBGTUSUZROECAN-UHFFFAOYSA-N 203.201 1.258 0 50 BDAA in-vitro CC(C)C[C@H](CN)CC(=O)OCCCCCO 408525725 WXGNXGMTYXBQMG-LBPRGKRZSA-N 245.363 1.703 0 50 BDAA C/C=C(\C)C(=O)N1CC[C@](C)(C(=O)O)C1 221726510 LBCNDVYEXMWSME-VUQUXZKVSA-N 211.261 1.276 0 50 BDAA Cc1nccc(CNC(=O)[C@@H]2CCCO[C@H]2C)n1 189128225 QBWJSTYYOUSQDO-JOYOIKCWSA-N 249.314 1.216 0 50 BDAA CCN(Cc1cc[nH]n1)C[C@@H](O)C(F)(F)F 189874999 RVERPLHEARWZCE-MRVPVSSYSA-N 237.225 1.155 0 50 BDAA CCSCCNc1cc(CO)ccn1 585116839 JUVRDYULHZTNJP-UHFFFAOYSA-N 212.318 1.739 0 50 BDAA c1csc(-c2nccn2Cc2nc[nH]n2)c1 694694038 QZAJTYUJHBJFHJ-UHFFFAOYSA-N 231.284 1.778 0 50 BDAA CCCN1C[C@@H](Nc2ncc(F)cn2)CC1=O 1506403475 BPLXSVWOGCDICE-VIFPVBQESA-N 238.266 1.039 0 50 BDAA CC(=O)c1ccc(N2CCNCC2)cc1 29076 KPXVKKBJROCIJB-UHFFFAOYSA-N 204.273 1.299 0 50 BDAA in-vitro CCOC(=O)C(C)(C)C(=O)C(F)(F)F 8699975 MLXCLMZBUOPRTA-UHFFFAOYSA-N 212.167 1.707 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CC[C@@H]2NC[C@H]2C1 12506751 TUIAJQPTVCSWOB-IUCAKERBSA-N 212.293 1.215 0 50 BDAA in-vitro Cc1noc2ncc(NC(=O)[C@H](C)C(=O)O)cc12 263178269 SZSXDDABDWWXDT-YFKPBYRVSA-N 249.226 1.190 0 50 BDAA CC(C)(C)OC(=O)N1CCC[C@@H](C(N)=S)C1 14989087 ZCELPXRDWJCIJE-MRVPVSSYSA-N 244.360 1.920 0 50 BDAA O=C(O)CSc1ncnc2ccccc12 155567 UZMKTFWOCNJXGI-UHFFFAOYSA-N 220.253 1.807 0 50 BDAA in-vitro Cc1ccc(S(=O)(=O)[C@H]2CCNC2)cc1 6845788 JGOXOHKKEMNLBX-NSHDSACASA-N 225.313 1.131 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1C[C@H]2CCNC[C@H]21 12506745 ITVHTQLHEQGQNG-RKDXNWHRSA-N 212.293 1.215 0 50 BDAA in-vitro NNCc1ccccc1Br 21966372 OHOLTPDWHLBTJD-UHFFFAOYSA-N 201.067 1.412 0 50 BDAA in-vitro O=C(NCC1CC1)c1c[nH]nc1-c1cccnc1 592978582 CHGSLNRBWIMULJ-UHFFFAOYSA-N 242.282 1.612 0 50 BDAA C=CC(=O)N[C@H](Cn1ccnc1)c1ccccc1 1120461021 HRZAOWSGRURYPA-CYBMUJFWSA-N 241.294 1.927 0 50 BDAA O=C(O)[C@@H]1CCN1C(=O)N1CCc2ccccc21 384622590 UJQNUNHNFDZZDD-NSHDSACASA-N 246.266 1.328 0 50 BDAA CCc1cnc(CNc2ncnc3[nH]ccc23)[nH]1 719122692 JONMPHJWNQYYKP-UHFFFAOYSA-N 242.286 1.856 0 50 BDAA CCCCN1C(=O)c2ccccc2S1(=O)=O 1592975 OVHVVWXDKDMZQA-UHFFFAOYSA-N 239.296 1.631 0 50 BDAA CCC(=O)N[C@H](O)C(=O)c1ccc(C)cc1 1462051 GNBXQOLVWAOSHO-GFCCVEGCSA-N 221.256 1.022 0 50 BDAA Nc1ccc2cc(S(=O)(=O)O)ccc2c1 1680646 SEMRCUIXRUXGJX-UHFFFAOYSA-N 223.253 1.669 0 50 BDAA in-vitro CCOc1ccccc1OCCNCCO 2269564 LLQWXGMUDKNBNH-UHFFFAOYSA-N 225.288 1.046 0 50 BDAA CC(C)(C)Nc1nc(Cl)nc(NCCO)n1 2490411 PSSHJZZCOUUSID-UHFFFAOYSA-N 245.714 1.140 0 50 BDAA CCCCCNC(=O)C(=O)NC1CCCCC1 2851501 AYJZDOCLYJEODL-UHFFFAOYSA-N 240.347 1.742 0 50 BDAA CSc1nc(NCC(C)C)nc(N(C)C)n1 4850803 LZWJAEVIHQLJPL-UHFFFAOYSA-N 241.364 1.727 0 50 BDAA CCOC(=O)c1nc(N)nc2c1CCCC2 57530711 FHFAQXAZFRDHGR-UHFFFAOYSA-N 221.260 1.114 0 50 BDAA COC(=O)[C@@H]1CC=C[C@H](C)[C@@]1(C)C(=O)O 101037198 MHHVBCDDBZTFFN-DKCNOQQISA-N 212.245 1.463 0 50 BDAA COC[C@H](O)CCN[C@H]1CC(C)(C)C[C@@H]1C 225502103 IRKIKPJXMCVJPI-TUAOUCFPSA-N 229.364 1.798 0 50 BDAA CC(C)C(=O)Nc1ccc(-n2cnnn2)cc1 9254038 MQDLVEUGYQJPBM-UHFFFAOYSA-N 231.259 1.257 0 50 BDAA CCCC[C@@]1(C)NCCN2C(=O)CS[C@H]21 55502005 IQFCOMPTRVPQIV-WDEREUQCSA-N 228.361 1.440 0 50 BDAA biogenic Cc1ncc(-c2nc3cnn(C)c3[nH]2)n1C 20998983 YEPLUODWSVAUFO-UHFFFAOYSA-N 216.248 1.005 0 50 BDAA COC[C@H](O)CCN[C@H]1CC(C)(C)C[C@H]1C 248848333 IRKIKPJXMCVJPI-UTUOFQBUSA-N 229.364 1.798 0 50 BDAA O=C(O)COc1ccc2ncsc2c1 31887426 AFMVSZZYKCRLHY-UHFFFAOYSA-N 209.226 1.760 0 50 BDAA COC(=O)c1cc(O)c(OC)c(F)c1 39115512 UNMSFZXTTMKBRY-UHFFFAOYSA-N 200.165 1.327 0 50 BDAA OCCN(CCO)c1cccc(Cl)c1 105298 MVQUJEUCFOGFJU-UHFFFAOYSA-N 215.680 1.131 0 50 BDAA biogenic,in-vitro CS(=O)(=O)N1CCO[C@@H](C2CCCCC2)C1 328587472 XEBJYWCRPQNRQB-LLVKDONJSA-N 247.360 1.227 0 50 BDAA COC(=O)[C@H]1C[C@H](F)CN1C(=O)OC(C)(C)C 35924039 METPQQHVRNLTRX-JGVFFNPUSA-N 247.266 1.507 0 50 BDAA C[C@@H](C(=O)NCC[C@@H]1CCNC1)c1cccnc1 262588277 PYOBUNOSJMWANE-NEPJUHHUSA-N 247.342 1.301 0 50 BDAA FC[C@H]1CN(Cc2ccncc2)CCCO1 334644312 CITSCAZBHKKFAZ-LBPRGKRZSA-N 224.279 1.642 0 50 BDAA CC(=O)c1c(O)c(C)c(O)c(C(C)=O)c1O 40847762 QQARVDDXXOAGRJ-UHFFFAOYSA-N 224.212 1.517 0 50 BDAA Cc1ccccc1[C@](C)(O)c1ncc[nH]1 328579365 CSAKHIMJZYKTBB-LBPRGKRZSA-N 202.257 1.974 0 50 BDAA CCc1ccc2ncn([C@H](C)CO)c(=O)c2c1 43139836 YZQNVTPMSMDWOH-SECBINFHSA-N 232.283 1.512 0 50 BDAA NC(=O)c1ccc(-c2ccc3nn[nH]c3c2)cc1 426441742 HTHFCNKHPPAYFC-UHFFFAOYSA-N 238.250 1.724 0 50 BDAA Cc1ccccc1/C=C/C(=O)N1CCC[C@@H](N)C1 178321228 GWJAXXQSAIPEBV-MYSGNRETSA-N 244.338 1.958 0 50 BDAA Cc1cnn([C@H](C)CNC(=O)c2ncoc2C)c1 534581834 MPBMCPLRAFQLSU-SECBINFHSA-N 248.286 1.479 0 50 BDAA COC(=O)[C@@H]1C[C@H](N)CC[C@@H]1C(F)(F)F 725359136 OEWVCMJXNWDBHV-QYNIQEEDSA-N 225.210 1.465 0 50 BDAA CCNC(=O)N1[C@H]2CC[C@H]1CC1(C2)N=N1 1875370600 VGPBYOYTFXKAPO-YUMQZZPRSA-N 208.265 1.505 0 50 BDAA C=CC(=O)NC[C@H]1CCC[C@@H](C2CC2)O1 1875367947 CRGLZQFPNBMBII-MNOVXSKESA-N 209.289 1.636 0 50 BDAA CC(=O)N1CC[C@H](C(N)=O)c2ccccc21 408007935 ITAUCIWWHHEPSQ-JTQLQIEISA-N 218.256 1.012 0 50 BDAA Cc1ccc(C(N)=O)nc1Br 95830288 RSOGHCFDJHSIOU-UHFFFAOYSA-N 215.050 1.251 0 50 BDAA in-vitro COC(=O)c1cccc(C2(CN)CC2)c1 394723376 GRHHDFNWYQBDCE-UHFFFAOYSA-N 205.257 1.464 0 50 BDAA CC(C)(C)OC(=O)N[C@@H]1C[C@@H](O)C1(C)C 168355293 XSSLOTCOOFGGJW-HTQZYQBOSA-N 215.293 1.671 0 50 BDAA in-vitro COc1cc(N[C@H](C)c2cn(C)nc2C)ncn1 277138974 QCMOMEIXRIWBKQ-MRVPVSSYSA-N 247.302 1.700 0 50 BDAA CCn1cnnc1NCc1ccc(OC)cc1 585139145 MMZDCXCCRQCGOS-UHFFFAOYSA-N 232.287 1.919 0 50 BDAA CCCCS(=O)(=O)N[C@@H]1CC[C@@H](OC)C1 191046189 ODBVJSSQKWKDCP-NXEZZACHSA-N 235.349 1.273 0 50 BDAA C[C@H](C(=O)N[C@@H]1C[C@H]2CN[C@@H](C2)C1)C(C)(C)C 709485348 BBSTXCALRLJKAF-NOOOWODRSA-N 238.375 1.925 0 50 BDAA COC(=O)c1ccc(OC)c(NC(C)=O)c1 197193863 YDDSGIMUUZCBSH-UHFFFAOYSA-N 223.228 1.440 0 50 BDAA Cc1ccc(NCc2n[nH]cc2C)nn1 716451005 MCEIGENYICEDQT-UHFFFAOYSA-N 203.249 1.429 0 50 BDAA Cn1c(=O)n(C2CCNCC2)c2ccccc21 2391890 VEWTUUDVRSEVLC-UHFFFAOYSA-N 231.299 1.265 0 50 BDAA in-vitro CC1(C(=O)N[C@H]2c3ccccc3C[C@H]2O)CC1 123059847 OPQKCRVRBLLJBC-NEPJUHHUSA-N 231.295 1.561 0 50 BDAA CC(=O)N1CCN(C(=O)C2=CCCC2)[C@@H](C)C1 336069946 RUSMZKMXCGAAFK-JTQLQIEISA-N 236.315 1.176 0 50 BDAA C[C@@H](O)c1ccc(S(C)(=O)=O)cc1 12506488 NYXCSMWVRWOPJP-SSDOTTSWSA-N 200.259 1.143 0 50 BDAA in-vitro CCC[C@H](Nc1nccn2nnnc12)C1CCC1 566548685 PPLCYPUGEKDGPF-JTQLQIEISA-N 246.318 1.900 0 50 BDAA CC(C)[C@H](O)CN[C@@H](C)c1csnn1 398353339 YLTQELYTNXWYDP-IONNQARKSA-N 215.322 1.206 0 50 BDAA COC(=O)c1cc2c(nc1O)CC[C@H](C)C2 1775964890 KIDDLPSMAWFSIU-ZETCQYMHSA-N 221.256 1.699 0 50 BDAA COC(=O)c1cc2c(nc1O)C[C@H](C)CC2 1775970152 DLHFVIAICUEGFH-SSDOTTSWSA-N 221.256 1.699 0 50 BDAA CC(=O)N1CCC(C(=O)Nc2cccnc2)CC1 12379390 PJOMBOVRJLFMFE-UHFFFAOYSA-N 247.298 1.279 0 50 BDAA O=C1CCCN1CCCNCc1ccccc1 13727380 YXDSSSNXJXOODK-UHFFFAOYSA-N 232.327 1.789 0 50 BDAA COc1ccccc1CNCC(C)(C)CN 258700013 GSWOWIAEEVKVJJ-UHFFFAOYSA-N 222.332 1.770 0 50 BDAA CCn1nc(-c2cccnc2N(C)C)nc1C 1875243532 KTCOZRKOZBIZHJ-UHFFFAOYSA-N 231.303 1.734 0 50 BDAA COC(=O)c1ccc(-c2ncc[nH]2)cc1 1388071 MWBQCVZOWZVSEX-UHFFFAOYSA-N 202.213 1.863 0 50 BDAA in-vitro CCS(=O)(=O)Nc1ccc(C(=O)O)cc1 1438781 ZFKRSHTUEJDCLL-UHFFFAOYSA-N 229.257 1.146 0 50 BDAA in-vitro CNC(=O)c1ccc(Br)cc1 4551112 DXCFWNVWQTYPOC-UHFFFAOYSA-N 214.062 1.809 0 50 BDAA in-vitro C[C@@H](Cc1cnccn1)NCc1cnsc1 1656226701 TVZPBEGZCXHULT-VIFPVBQESA-N 234.328 1.654 0 50 BDAA O=C(Nc1nc[nH]n1)c1cccc(Cl)c1 6331039 ZPSPAKMSQCCRNX-UHFFFAOYSA-N 222.635 1.710 0 50 BDAA Cc1cc(C(=O)O)ccc1OC(F)(F)CN 1857784193 OKSYZQHQBYBPCJ-UHFFFAOYSA-N 231.198 1.624 0 50 BDAA Cc1nc(C)n(Cc2nnc(C(C)C)s2)n1 332644345 BKEKPHHUURLGMC-UHFFFAOYSA-N 237.332 1.918 0 50 BDAA Cc1ccc(C(=O)N(C)C2CC(O)C2)c(F)c1 336364413 DIYYROCHVMRSFM-UHFFFAOYSA-N 237.274 1.729 0 50 BDAA Cc1ncccc1CN(C)CC1(CO)CCC1 670467760 ZZFZFBOEMRUOHG-UHFFFAOYSA-N 234.343 1.984 0 50 BDAA C[C@H](N1CCCC1=O)n1nnc2ccccc21 5369124 ZBZXNORZLUNEQY-SECBINFHSA-N 230.271 1.572 0 50 BDAA CS(=O)(=O)c1cc(Cl)c(N)c(Cl)c1 154096 JMVVMLXAGZVYMB-UHFFFAOYSA-N 240.111 1.979 0 50 BDAA COC[C@@H](O)Cn1c(=O)sc2ccccc21 404876 SBRGKUYIYCRFHE-QMMMGPOBSA-N 239.296 1.070 0 50 BDAA C[C@@H](Oc1ccc(Br)cc1)C(N)=O 616098 GBEDJWZQBGSKBM-ZCFIWIBFSA-N 244.088 1.702 0 50 BDAA CCOC(=O)CCSCCC(=O)OCC 1675711 VCXUFKFNLUTDAX-UHFFFAOYSA-N 234.317 1.626 0 50 BDAA COc1cccc(=Nc2cc(C(=O)O)ccn2)[nH]1 2356146449 HIEFTKYFXIIDSB-UHFFFAOYSA-N 245.238 1.349 0 50 BDAA Nc1cncc(-c2ccnc3[nH]ccc23)n1 2356146543 KOHSMPSDGNBBSR-UHFFFAOYSA-N 211.228 1.602 0 50 BDAA Cc1ccccc1C[C@H]1CN[C@H](C(=O)O)C1 4241365 UGWHKXCVUWCXIU-PWSUYJOCSA-N 219.284 1.600 0 50 BDAA CCn1ccc(C(=O)NCc2cccs2)n1 6725518 NXUXCNFTJCWXSH-UHFFFAOYSA-N 235.312 1.895 0 50 BDAA CNC(=O)CSCc1ccc(F)cc1 6729005 ATGMBOAVAREUML-UHFFFAOYSA-N 213.277 1.805 0 50 BDAA Cc1ccc(-c2csc(=O)n2CC(=O)O)cc1 9156380 KACFQNORGUIBBJ-UHFFFAOYSA-N 249.291 1.970 0 50 BDAA CC(C)Oc1ccc([C@@H]2CC(=O)NC2=O)cc1 100124000 HKLLMIGGBZSJIG-NSHDSACASA-N 233.267 1.604 0 50 BDAA CN1CCCN(C[C@@H]2C[C@H]3C=C[C@H]2C3)CC1 100412725 JVJGPSWDAZWMFQ-IHRRRGAJSA-N 220.360 1.836 0 50 BDAA NC(=S)Nc1cccc(OC(F)F)c1 67800166 KKBVWZKSFQMUKR-UHFFFAOYSA-N 218.228 1.944 0 50 BDAA CCOC(=O)C[C@@H]1NCCc2ccccc21 21867007 JNBDCWJGYVMSIN-LBPRGKRZSA-N 219.284 1.827 0 50 BDAA OC[C@H]1CNCCN1Cc1cccc(Cl)c1 62620191 FSVACMCTFSIBDE-GFCCVEGCSA-N 240.734 1.106 0 50 BDAA COc1ccc2[nH]cc(C[C@@H](N)C(=O)O)c2c1 56407 KVNPSKDDJARYKK-SNVBAGLBSA-N 234.255 1.131 0 50 BDAA biogenic,in-vitro COC(=O)[C@H]1CC[C@](C)(C(=O)O)C1(C)C 160434 VFNNTVXOZWMVGX-RDDDGLTNSA-N 214.261 1.687 0 50 BDAA biogenic Nc1cnccc1I 334520 ZJRSKTXMSIVNAU-UHFFFAOYSA-N 220.013 1.268 0 50 BDAA biogenic,in-vitro Cc1ccnc(NC(=O)c2ccco2)n1 614979 LAUPUKZTLCBLCN-UHFFFAOYSA-N 203.201 1.630 0 50 BDAA C[C@@H]1[C@@H](C(=O)N(C)c2cccnc2)C1(F)F 334183925 CTACEXHZZOPPNH-APPZFPTMSA-N 226.226 1.946 0 50 BDAA CC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1[C@H](O)C2 34145992 WKKIHGBRNBOCMB-DJLDLDEBSA-N 213.277 1.519 0 50 BDAA C[C@H](CC(=O)Nc1ccccc1)n1cncn1 32498241 SSZQTRNBOVJWOD-SNVBAGLBSA-N 230.271 1.868 0 50 BDAA OCc1ccc(-c2n[nH]c([C@H]3CCOC3)n2)o1 219641169 FKTQEHUWZFFEEL-ZETCQYMHSA-N 235.243 1.061 0 50 BDAA CN(C)S(=O)(=O)Oc1cccc(Cl)c1 71773737 DZKFZDVDLLBEIT-UHFFFAOYSA-N 235.692 1.525 0 50 BDAA COC(=O)c1ccc(C(=O)O)c(Cl)c1 34284924 ICUITMASTQNLIL-UHFFFAOYSA-N 214.604 1.825 0 50 BDAA in-vitro CCc1nc(=NC(=O)NCC2CCCC2)o[nH]1 455601239 XISCDHJJJGBGHP-UHFFFAOYSA-N 238.291 1.366 0 50 BDAA O=C1NCCCc2c1[nH]c1ccccc21 71773247 IDZICIGFFQFQKB-UHFFFAOYSA-N 200.241 1.844 0 50 BDAA CCOc1ncccc1-c1nc(N(C)C)n(C)n1 426509599 XEXSXHXRFVSBFX-UHFFFAOYSA-N 247.302 1.342 0 50 BDAA O=C(O)c1ncc(-c2ccccc2O)cn1 221664217 URDIUAFIYDGJHO-UHFFFAOYSA-N 216.196 1.547 0 50 BDAA COC(=O)c1cc(Cl)cc2cncn12 238359428 NDVBYCSLGUSGKI-UHFFFAOYSA-N 210.620 1.774 0 50 BDAA O=C1[C@H]2[C@H](C(=O)N1c1ccccc1)[C@H]1C=C[C@H]2O1 245226870 PUHQMJSQZPUXJP-DDHJBXDOSA-N 241.246 1.129 0 50 BDAA COCC1(CNC(=O)c2c(C)ncnc2C)CC1 534591605 HLPVQUATLMFSLH-UHFFFAOYSA-N 249.314 1.250 0 50 BDAA CC(C)N1C[C@H](N=c2cc[nH]cc2F)CC1=O 678787432 OITXXGLYZQEQTL-SECBINFHSA-N 237.278 1.064 0 50 BDAA Cc1ccc2c(=O)n(C[C@H](C)N(C)C)cnc2c1 584904051 RLTJBFVGBJUAMT-NSHDSACASA-N 245.326 1.655 0 50 BDAA COC(=O)c1ncc(F)c2c(N)cccc12 1772715997 HPAIZUKMIGSPHT-UHFFFAOYSA-N 220.203 1.743 0 50 BDAA C=CS(=O)(=O)CCN1CCOC(C)(C)[C@@H]1C 1775999629 RRPLNMVAYBKJET-JTQLQIEISA-N 247.360 1.044 0 50 BDAA OC1(c2noc3cc(F)ccc23)CCNCC1 1775956066 NKCUORSQLHLGPC-UHFFFAOYSA-N 236.246 1.538 0 50 BDAA CN(CCc1ccccn1)c1nnc(N)s1 83362398 SHRCTLRNHCDCRK-UHFFFAOYSA-N 235.316 1.194 0 50 BDAA COC(=O)c1c(C)cc(C)c(C(=O)OC)c1O 39251714 XCNMECHWMKUQTE-UHFFFAOYSA-N 238.239 1.582 0 50 BDAA COC1(c2noc(CCn3cccn3)n2)CCC1 273992415 LTPRUUWRQPUGLB-UHFFFAOYSA-N 248.286 1.534 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2C(CO)[C@@H]2C1 100764962 JVIDPFGQYMFQDZ-HTQZYQBOSA-N 213.277 1.092 0 50 BDAA in-vitro Cc1cccn2c(=O)c(C=O)c(Cl)nc12 547509 GRPNAYGQWRHKDA-UHFFFAOYSA-N 222.631 1.469 0 50 BDAA in-vitro CCCCNC(=O)[C@H]1CC=CC[C@H]1C(=O)O 6042657 XLQXGWOPKIGCQT-VHSXEESVSA-N 225.288 1.570 0 50 BDAA in-vitro CCc1cn(C[C@@H]2CCCS(=O)(=O)C2)cn1 1614959863 GIHCAFICMDTIEA-JTQLQIEISA-N 242.344 1.270 0 50 BDAA C[C@@H](CCO)NCc1cccn1C(F)F 1616030562 CVGQMERYGLJNDQ-QMMMGPOBSA-N 218.247 1.744 0 50 BDAA CNC(=O)c1ccc(Br)cc1F 19436095 BAJCFNRLEJHPTQ-UHFFFAOYSA-N 232.052 1.948 0 50 BDAA O=C(O)[C@@H]1CC(=O)N(c2ccccc2F)C1 198033 SPNFIZUVZRKIQZ-SSDOTTSWSA-N 223.203 1.263 0 50 BDAA in-vitro Cn1nc(C(F)(F)F)c(C=O)c1Cl 1391115 PZOZNOVIRZSNHJ-UHFFFAOYSA-N 212.558 1.905 0 50 BDAA in-vitro CC(=O)c1nnn(-c2ccc(F)cc2)c1C 11888238 KOGFLGOVBKEDMF-UHFFFAOYSA-N 219.219 1.917 0 50 BDAA in-vitro CC[C@@H]1CN(c2nccnc2C#N)C[C@@H](CC)O1 398444076 XJORTAXCQBNODT-GHMZBOCLSA-N 246.314 1.742 0 50 BDAA O[C@@H]1COCCN(CCC2CCCC2)C1 336277519 RTAGRTZCHWXPDM-LBPRGKRZSA-N 213.321 1.260 0 50 BDAA O=C(NCCc1cccnc1)[C@H]1CCCNCC1 827763335 PDUBDJJLIQHIPU-ZDUSSCGKSA-N 247.342 1.130 0 50 BDAA Cc1ccc(F)cc1-c1nc(=O)n(C)[nH]1 2100556665 OIBULFPCCFYFPQ-UHFFFAOYSA-N 207.208 1.223 0 50 BDAA COc1ccccc1C(=O)NC1CCN(C)CC1 4805702 RYGJINJTQHUXII-UHFFFAOYSA-N 248.326 1.519 0 50 BDAA CN(CCc1ccccc1)C1=CC(=O)N(C)C1=O 2325827015 RYAOHZBSYUTKHM-UHFFFAOYSA-N 244.294 1.043 0 50 BDAA O=C1CCC(=O)N1CNc1ccc(F)cc1 257976 PNBDKCJCCOVYRU-UHFFFAOYSA-N 222.219 1.344 0 50 BDAA CCNc1nc(NC(C)(C)C)nc(OCC)n1 615685 CSVKKPFNMSZNEQ-UHFFFAOYSA-N 239.323 1.913 0 50 BDAA COc1ccc2nc(C(=N)N)sc2c1 1442730 XJKCBSOLTPTZCS-UHFFFAOYSA-N 207.258 1.589 0 50 BDAA CCNC(=S)[C@H]1COc2ccccc2O1 4006621 NFJQAAFNMSNFFI-SNVBAGLBSA-N 223.297 1.763 0 50 BDAA C[C@@H](SCCc1ccncc1)C(=O)O 6571172 LGYLJQDADOUQHJ-MRVPVSSYSA-N 211.286 1.830 0 50 BDAA in-vitro C[C@H](C(=O)O)n1cc(-c2ccccc2N)cn1 110460522 IZOMSYUSKNIYSF-MRVPVSSYSA-N 231.255 1.778 0 50 BDAA NC(=S)Nc1cccc2cccnc12 8672485 FPTWSXFODBCVFM-UHFFFAOYSA-N 203.270 1.890 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@@]2(C1)OCCC2=O 110915301 AQKOZWCHBLIVRA-LBPRGKRZSA-N 241.287 1.355 0 50 BDAA COC(=O)[C@H]1[C@H]2C=C[C@@H](CC2)[C@H]1C(=O)O 117013377 IGRMNZXTUXTIOE-MAUMQABQSA-N 210.229 1.072 0 50 BDAA CS[C@H](CO)[C@@H](C)Nc1cnccn1 135302161 DDKJJBWULGXCNL-HTQZYQBOSA-N 213.306 1.001 0 50 BDAA CN(C)c1ncccc1Br 42376215 KSVGDNMWQCMHRE-UHFFFAOYSA-N 201.067 1.910 0 50 BDAA in-vitro COc1ccc(-n2cc(CCO)cn2)cc1C 65371863 OIELSKAUOUZXKP-UHFFFAOYSA-N 232.283 1.724 0 50 BDAA C[C@@H]1CC[C@H](On2nnc3cccnc32)C1 331548219 IBALTAKHGMHZJJ-BDAKNGLRSA-N 218.260 1.444 0 50 BDAA C[C@H]1CN(C(N)=S)N(c2ccccc2)C1 321133 KPNKSXFAKMSOKV-SECBINFHSA-N 221.329 1.603 0 50 BDAA biogenic CC[C@@](C(=O)O)(c1ccccc1)N(C)C 33609143 HORDSXJPSRJTJV-LBPRGKRZSA-N 207.273 1.938 0 50 BDAA biogenic CCOC(=O)[C@H](C)[C@H](C)NC[C@H]1CC[C@@H](C)O1 253392901 ZOLCUZCTGCRQPN-WISYIIOYSA-N 243.347 1.731 0 50 BDAA COC(=O)c1cc(O)n2nc(C3CC3)cc2n1 260239629 PKYTVVAVGNCYTN-UHFFFAOYSA-N 233.227 1.099 0 50 BDAA Cc1cc(N2CC[C@@](O)(C(F)F)C2)ccn1 334796505 BNKSEWUVPAALCL-NSHDSACASA-N 228.242 1.596 0 50 BDAA O[C@H]1[C@@H]2CC[C@H]1N(Cc1ccccc1)C2 79030349 GRNDIXAFZQOWOE-UPJWGTAASA-N 203.285 1.642 0 50 BDAA Cc1occc1C(=O)N1CCO[C@H](CF)C1 335213292 ICLDKIFIMAXCQF-SECBINFHSA-N 227.235 1.399 0 50 BDAA O=C(CC(F)(F)F)NC1CCSCC1 336234070 LJWAWVAAMDWWJM-UHFFFAOYSA-N 227.251 1.951 0 50 BDAA CC1(C)C(NC(=O)[C@H]2C[C@]23CCNC3)C1(C)C 336314735 IEMRFYRULFZVGW-OTYXRUKQSA-N 236.359 1.537 0 50 BDAA CCN(CCC(=O)O)C(=O)[C@@]1(C)CC1(F)F 263265124 VHEHHQQSTKDMCG-SECBINFHSA-N 235.230 1.355 0 50 BDAA CCc1nnc(NC(=O)[C@@H](C)[C@H](C)N)s1 191988644 QCTPEXURVHLNSM-WDSKDSINSA-N 228.321 1.022 0 50 BDAA CC(C)OCC(=O)N1C[C@@H](C)[C@](O)(C2CC2)C1 91325564 DOVXMGWZFABOKI-MFKMUULPSA-N 241.331 1.031 0 50 BDAA COc1ccc2c(C=O)cc(OC)nc2n1 253400050 KKTLKFDYEXCDAV-UHFFFAOYSA-N 218.212 1.460 0 50 BDAA CC(C)n1nccc1C(=O)Nc1nccn1C 622708864 OJCLAUQGPQGCDF-UHFFFAOYSA-N 233.275 1.450 0 50 BDAA Nc1ccc(-c2nocc2CCCO)cc1 675068132 TZWGVAYUWQAVEW-UHFFFAOYSA-N 218.256 1.849 0 50 BDAA CCn1ncc(NC(=O)Cc2ccncc2)c1C 874820015 UUMBJBXOWDQKCR-UHFFFAOYSA-N 244.298 1.788 0 50 BDAA CO[C@@H]1C[C@H](c2ncc[nH]2)N(Cc2cocn2)C1 888077649 NMHPQOGITVUXBH-GHMZBOCLSA-N 248.286 1.360 0 50 BDAA C=CC(=O)N[C@@H](C)c1nc(C)c(C(=O)O)s1 1776004557 MCERSEVKYXNTHX-LURJTMIESA-N 240.284 1.513 0 50 BDAA CC/C(C)=C/CCN1CC[C@@H](O)[C@@H](O)C1 1565509837 OTDKOUCOMXOPIC-SRXIBPRUSA-N 213.321 1.160 0 50 BDAA O=C(O)CCCCNC(=O)[C@@H]1C[C@H]1C1CC1 195549139 NROVRJWVBIBZHY-VHSXEESVSA-N 225.288 1.404 0 50 BDAA C=CC(=O)N1CCO[C@@](C)(C(F)F)C1 698781738 PFLOBZZTQJSGAK-SECBINFHSA-N 205.204 1.055 0 50 BDAA CC(C)(C)OC(=O)NCC[C@@H]1CCCNC1 4202257 XQIKKZRRQGXGHF-JTQLQIEISA-N 228.336 1.901 0 50 BDAA in-vitro Cc1ccccc1CN(C[C@H](C)O)C[C@H](C)O 757381 QNGJVVICQYFMCY-STQMWFEESA-N 237.343 1.559 0 50 BDAA CCOC(=O)[C@@H]1CCCN(C(=O)C2CC2)C1 35153158 GHSKOXMJKSBMOU-SNVBAGLBSA-N 225.288 1.198 0 50 BDAA in-vitro Cc1cc[n+](-c2[nH]c(=O)sc2C=O)cc1C 5697998 VKZJGLXOQZSCKX-UHFFFAOYSA-O 235.288 1.142 0 50 BDAA C=CC(=O)N1CC[C@@H](Cc2ccncc2)C1 834392730 OUQQDJLLNMNPMB-LBPRGKRZSA-N 216.284 1.659 0 50 BDAA CN(C[C@H](O)C1CC1)C(=O)[C@H]1C[C@@H]1C1CC1 150865201 XWMCOJVRGMDAIP-WOPDTQHZSA-N 223.316 1.262 0 50 BDAA CC(C)CC[C@H](C)N1CCO[C@@H](CCN)C1 32503327 ZGBWYPPIBRODSV-STQMWFEESA-N 228.380 1.861 0 50 BDAA O=C(N[C@@H]1CCCC[C@H]1F)c1cn[nH]c1 335215434 UCIIHSVGXFWFGX-RKDXNWHRSA-N 211.240 1.420 0 50 BDAA CCCN1CC[C@H](Nc2ncnc3[nH]cnc23)C1 389190998 VBVIRAMVZLMMKL-VIFPVBQESA-N 246.318 1.249 0 50 BDAA CC(C)c1cc(=NC[C@@H](C)C[C@@H](C)O)[nH]cn1 397754973 RKVCRUMYSSORRN-WDEREUQCSA-N 237.347 1.841 0 50 BDAA COc1cccc(NC(=O)c2ccnn2C)c1 1430096 MPJADDFUSIOQBF-UHFFFAOYSA-N 231.255 1.681 0 50 BDAA O=COCC(=O)c1cccc(Br)c1 219567804 VHZNOBWMVHRABC-UHFFFAOYSA-N 243.056 1.805 0 50 BDAA Cc1cccc(CSc2n[nH]c(=O)[nH]c2=O)c1 138694 RULXQVJLHLQZKJ-UHFFFAOYSA-N 249.295 1.059 0 50 BDAA Nc1cc2cc3c(cc2oc1=O)OCCO3 185925 BYFDBXQQEADESV-UHFFFAOYSA-N 219.196 1.146 0 50 BDAA CC(=O)NC12CCCC(C(=O)O)(CCC1)C2 190154 JVZYCJRWVJJGHR-UHFFFAOYSA-N 225.288 1.690 0 50 BDAA CCn1c(C)nc2cc(S(C)(=O)=O)ccc21 394954 KMUAUEUWMWQETL-UHFFFAOYSA-N 238.312 1.768 0 50 BDAA FC(F)(F)c1ccc(-c2nnn[nH]2)nc1 2557698 BVMGCUMMBHFKRM-UHFFFAOYSA-N 215.138 1.281 0 50 BDAA in-vitro COCCCNC(=O)/C=C/c1ccc(OC)cc1 2960100 HDISEGKGYHCSJG-RMKNXTFCSA-N 249.310 1.861 0 50 BDAA CCC(=O)Nc1ccc2c(c1)OCCO2 4037244 AVTIQDWFHHZESV-UHFFFAOYSA-N 207.229 1.806 0 50 BDAA O=C1Cc2c(Br)cccc2N1 4198755 XQQPPAZTHUEMPF-UHFFFAOYSA-N 212.046 1.944 0 50 BDAA CC(C)COc1ccc([C@@H]2CC(=O)NC2=O)cc1 102172618 FUUKKMNYZXGHAT-LBPRGKRZSA-N 247.294 1.852 0 50 BDAA O=C(O)[C@H]1[C@H]2C=C[C@@H]([C@H]3C=C[C@@H]32)[C@H]1C(=O)O 101172036 XARPJNURSRMEGX-CZGZKWGZSA-N 220.224 1.006 0 50 BDAA O=C1NCCCc2[nH]c(-c3ccc(F)cc3)nc21 65507696 VJQTUPADDQUWDR-UHFFFAOYSA-N 245.257 1.892 0 50 BDAA OC[C@]1(Cc2ccc(F)cc2)CCCNC1 67946817 HWKMJZATYFTOHH-ZDUSSCGKSA-N 223.291 1.730 0 50 BDAA C[C@H]1CC[C@H](CNC(=O)C2(C(=O)O)CCC2)C1 230501532 DJFXOXVELOVDRK-UWVGGRQHSA-N 239.315 1.794 0 50 BDAA Cc1ccc(N2CCN(C(=O)C(C)C)CC2)nn1 67622927 YVPOMNHJKGHASQ-UHFFFAOYSA-N 248.330 1.090 0 50 BDAA O=C(NC1CC1)N1C[C@H]2[C@H]3CC[C@@H](C3)[C@@H]21 252669485 HRNJDRHWEKSZPQ-UUTMEEIUSA-N 206.289 1.589 0 50 BDAA O=C(O)[C@@H](NC(=O)C(F)(F)F)c1ccccc1 3851684 AFPBGEGBLXHXNY-ZETCQYMHSA-N 247.172 1.491 0 50 BDAA biogenic C[C@@H]1[C@H](O)CC[C@]1(C(=O)O)c1ccccc1 4011439 METRELNUPXWZHY-IRUJWGPZSA-N 220.268 1.800 0 50 BDAA biogenic COc1ccc(-c2cnn3cnnc3n2)cc1 4776727 XFIVBCBTECXSMA-UHFFFAOYSA-N 227.227 1.195 0 50 BDAA COC(=O)N[C@@H]1C[C@H]2CCc3cccc(c32)[C@@H]1O 71773276 OUYSRNLXKQJLGA-XWIASGKRSA-N 247.294 1.878 0 50 BDAA Cc1cc(F)cc(C(=O)N(C)CCC(=O)O)c1 132998197 PGEYNCDCTWVFAA-UHFFFAOYSA-N 239.246 1.681 0 50 BDAA CC(=O)[C@@](C)(O)c1c[nH]c2ccccc12 71774364 CUQXSBLETQHCMW-GFCCVEGCSA-N 203.241 1.964 0 50 BDAA OC[C@H](Nc1cnccn1)C1CCCC1 290927504 YIOBJKNYHDEQAU-JTQLQIEISA-N 207.277 1.440 0 50 BDAA OC[C@@H]1[C@H]2C=C[C@H]3[C@H](CO)[C@H]4C=C[C@@H]1[C@@H]4[C@H]23 247765471 KKIBXPXHVBXFMN-WBRCCVPBSA-N 218.296 1.067 0 50 BDAA O=C1C[C@@H]2[C@@H]3CC(=O)[C@H]4[C@@H]3[C@H]3[C@H]2[C@H]1[C@H]1CC[C@@H]4[C@H]31 257358905 XDSGHOMNGGGLTA-MAHYGBELSA-N 242.318 1.929 0 50 BDAA CC[C@H](C)N(CC(=O)O)C(=O)[C@H]1C[C@H]1C1CC1 299743200 JZQOSDVSZQZXQY-LSJOCFKGSA-N 239.315 1.744 0 50 BDAA Cc1n[nH]cc1-c1ccc(N2CCCC2)nn1 534675390 UCUXJYMEFFMMRC-UHFFFAOYSA-N 229.287 1.775 0 50 BDAA CCOC(=O)c1nnc(Br)s1 64033759 KDZLTNORBKZJKE-UHFFFAOYSA-N 237.078 1.477 0 50 BDAA in-vitro COC(=O)c1nc(NC(C)=O)ccc1Cl 65337495 ZLSOQQFPAKOPNT-UHFFFAOYSA-N 228.635 1.480 0 50 BDAA in-vitro Cc1cc2c[nH]nc2cc1[C@H]1CC[C@H](CN)CN1 757210021 HCLMNDGTICJDNW-ZWNOBZJWSA-N 244.342 1.871 0 50 BDAA COc1ccc(OCc2nc(C(=O)O)co2)cc1 67757299 OUWJSYCAWWEZJQ-UHFFFAOYSA-N 249.222 1.960 0 50 BDAA C=CC(=O)NCCc1ccn(C2CCCC2)n1 1875375814 IZWXEOKMFGRSLI-UHFFFAOYSA-N 233.315 1.843 0 50 BDAA C=CC(=O)NCc1cccc(-c2n[nH]c(C)n2)c1 1875367417 VDFOAFACXHJILZ-UHFFFAOYSA-N 242.282 1.582 0 50 BDAA CN1CCC[C@H]1[C@H]1CCCN1C(=O)C1CCC1 248147750 SLQPWQCNZATHKA-QWHCGFSZSA-N 236.359 1.872 0 50 BDAA O=C(O)CCc1ncccc1Br 83326725 CDGCPSMHRTXCRI-UHFFFAOYSA-N 230.061 1.861 0 50 BDAA in-vitro CC(C)N(C)c1cccc(NC(=O)CO)c1 305716082 MHSBUCSSUDIWGA-UHFFFAOYSA-N 222.288 1.462 0 50 BDAA CCn1cc(OCc2nnc(C(C)C)o2)cn1 170618010 IMYGHVNMLCJMDW-UHFFFAOYSA-N 236.275 1.988 0 50 BDAA COCCCSCc1nnc(C)o1 187936927 HXCWJAVTXUNODO-UHFFFAOYSA-N 202.279 1.648 0 50 BDAA CN(Cc1ccns1)C(=O)c1cccn1C 585131511 XRKOJULKERWZKG-UHFFFAOYSA-N 235.312 1.754 0 50 BDAA Cc1c(NC(=O)[C@@H](C)N2CCCC2)cnn1C 1180575332 BLVVGRVRLFUAIJ-SNVBAGLBSA-N 236.319 1.151 0 50 BDAA CN1CCN(c2ccc(C=O)cc2)CC1 158906 PFODEVGLOVUVHS-UHFFFAOYSA-N 204.273 1.251 0 50 BDAA in-vitro CC(C)N(C(=O)c1ccnc(C(=O)O)c1)C1CC1 236697291 SNPKLSQMBDEMBU-UHFFFAOYSA-N 248.282 1.793 0 50 BDAA CC(=O)Nc1ccc(S(C)(=O)=O)cc1 394032 SJYUABJSWXGSAO-UHFFFAOYSA-N 213.258 1.049 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CCC[C@@H](N)C1 3880902 AKQXKEBCONUWCL-MRVPVSSYSA-N 200.282 1.345 0 50 BDAA in-vitro CCOC(=O)CNC(=O)CC(C)(C)C 4344281 DAHUIRDZVRITBG-UHFFFAOYSA-N 201.266 1.102 0 50 BDAA C[C@@H](C(=O)N1CCC[C@H]1CO)C(F)(F)F 335695729 LMFISDFTNSPPML-BQBZGAKWSA-N 225.210 1.168 0 50 BDAA Fc1ccc(CN2CCNCC2)c(Cl)c1 19272883 WWHXLQXVHUCVRZ-UHFFFAOYSA-N 228.698 1.884 0 50 BDAA in-vitro C=CC(=O)N(C)[C@@H]1CCN(CC)C[C@@H]1C 1262555250 LDRVMLMBNSLCBA-WDEREUQCSA-N 210.321 1.361 0 50 BDAA CCCSC[C@@](C)(C(=O)O)n1ccnc1 1776000019 UPLBCBKMIBTJSD-JTQLQIEISA-N 228.317 1.826 0 50 BDAA Cc1cc(C)c(S(=O)(=O)NO)c(C)c1 13813816 RRPKGUUYTHFUPN-UHFFFAOYSA-N 215.274 1.279 0 50 BDAA in-vitro NC(=O)c1c(F)c(F)c(F)c(F)c1F 1627045 WPWWHXPRJFDTTJ-UHFFFAOYSA-N 211.089 1.481 0 50 BDAA in-vitro c1ccn2c(C3CCNCC3)nnc2c1 4207188 AQOMRKUKXBCFMY-UHFFFAOYSA-N 202.261 1.196 0 50 BDAA in-vitro O=Cc1cccn1[C@@H](C(=O)O)c1ccccc1 12404612 ZQFOLJRJRIULOB-GFCCVEGCSA-N 229.235 1.975 0 50 BDAA in-vitro CC(=O)N1CC(C)(C)c2ccc(N)cc21 32099180 FDFKETITWKJRNI-UHFFFAOYSA-N 204.273 1.913 0 50 BDAA in-vitro O=C(O)c1ccc(F)cc1-n1nccn1 116597043 FLTYWCWXBMTXJZ-UHFFFAOYSA-N 207.164 1.105 0 50 BDAA C[C@H]1CC[C@H](N2CCN(c3ncccn3)CC2)C1 213778 GFQJDDJRQNGHJG-STQMWFEESA-N 246.358 1.787 0 50 BDAA C[C@H](C(=O)O)N(C(=O)c1cccnc1)C1CC1 262390978 FUSFVVKEZLLCLX-MRVPVSSYSA-N 234.255 1.159 0 50 BDAA O[C@H]1C[C@@H](NCc2cc(F)cc(F)c2)C1 294864274 OOYMNTLBFHFDHW-PHIMTYICSA-N 213.227 1.578 0 50 BDAA COc1ccccc1Nc1nccc(=O)[nH]1 1280906 FTWRHMZORKXAAD-UHFFFAOYSA-N 217.228 1.522 0 50 BDAA C[C@@H]1CCc2[nH]nc(C(=O)N3CCC3)c2C1 895523214 ZAOPELJPOIUDEY-MRVPVSSYSA-N 219.288 1.380 0 50 BDAA CC(=O)c1ccc(N2CCN(C)CC2)c(F)c1 139626 BBYNFAWFUDRNLV-UHFFFAOYSA-N 236.290 1.780 0 50 BDAA O=C1C=CC(=O)N1c1c(F)c(F)cc(F)c1F 459054 HMROROGWFSIGSI-UHFFFAOYSA-N 245.131 1.672 0 50 BDAA O=Cc1ccnc2c(C(=O)O)cccc12 1526830 RBKHKPYJTMLEIM-UHFFFAOYSA-N 201.181 1.746 0 50 BDAA CCCOc1ccc(NC(=O)C(=O)NC)cc1 2334351 CTADCHACLOPOIP-UHFFFAOYSA-N 236.271 1.160 0 50 BDAA O=C1CCCN1[C@@H](O)C(Cl)(Cl)Cl 2677565 KUAALAAHYIVINN-YFKPBYRVSA-N 232.494 1.297 0 50 BDAA O=C(NC1CCNCC1)c1ccccc1 4290748 JMQDNLCNCDSHNC-UHFFFAOYSA-N 204.273 1.168 0 50 BDAA in-vitro COc1ccc2[nH]c(NCCCO)nc2c1 6373187 JLPBLFOJWKMBRM-UHFFFAOYSA-N 221.260 1.366 0 50 BDAA CC(F)(F)C(=O)NC[C@@H](O)c1ccc(F)cc1 225838404 SHHPDDNQUKLGRZ-SECBINFHSA-N 247.216 1.631 0 50 BDAA CC(C)C(=O)NCCC(=O)Nc1ccccc1 57291736 IYFRHSVKOMUDNT-UHFFFAOYSA-N 234.299 1.787 0 50 BDAA CC(C)c1cncnc1N[C@@H]1CC[C@@H](N)C1 67856267 IYMPBIHUHNNBMC-NXEZZACHSA-N 220.320 1.892 0 50 BDAA CCSc1nnc(O)c(-c2ccccc2N)n1 34924913 RUCGZOTZHGPXHD-UHFFFAOYSA-N 248.311 1.938 0 50 BDAA Cn1nccc1C(=O)N1CC(C(F)(F)F)C1 336605323 QJCRGNMALYLPJK-UHFFFAOYSA-N 233.193 1.054 0 50 BDAA NCC1CCN(Cc2cccc(N)c2)CC1 261611548 AAGBQRFRDCVRIY-UHFFFAOYSA-N 219.332 1.440 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@H]2CC[C@@H](O)[C@H]2C1 71788830 LVSMJGHUOLKTJI-LPEHRKFASA-N 227.304 1.624 0 50 BDAA CC(=O)Nc1ccc(N2CCCC2=O)c(F)c1 334423025 ROKZYNFKWWCDMP-UHFFFAOYSA-N 236.246 1.911 0 50 BDAA COC[C@H]1CN(Cc2ccon2)CC(C)(C)O1 284612451 SBXNINMHPCZSFJ-LLVKDONJSA-N 240.303 1.300 0 50 BDAA CCO[C@@H]1OC(=O)C=C1Br 72482131 VPULYXZQTHMKTL-ZCFIWIBFSA-N 207.023 1.185 0 50 BDAA in-vitro CC1(CC(=O)N2CCCO[C@@H](CF)C2)CC1 335346022 KDZQLVIXTGZMIV-JTQLQIEISA-N 229.295 1.764 0 50 BDAA CO[C@@H]1CCC[C@@H](OC(=O)c2cncn2C)C1 241132833 JMAYWURPANEJCS-NXEZZACHSA-N 238.287 1.535 0 50 BDAA COC(=O)c1cc(F)c(OC)c(F)c1 199297320 PAZAIJLLXCVINX-UHFFFAOYSA-N 202.156 1.760 0 50 BDAA COc1ccc(C(F)(F)F)nc1C(=O)O 47218648 DNIWSOTWTRSLCX-UHFFFAOYSA-N 221.134 1.807 0 50 BDAA CNc1ccc(-c2ccc(C(=O)O)cc2)nn1 534664651 PSVDJHLXKXRYGG-UHFFFAOYSA-N 229.239 1.884 0 50 BDAA CCCCNC(=O)NC[C@](C)(N)CC 725254862 HKAOGQDPZGSQDM-SNVBAGLBSA-N 201.314 1.213 0 50 BDAA O=C(O)c1cc([S@](=O)O)cc(F)c1Cl 675061478 YXMWUUCKWDPZMA-UHFFFAOYSA-N 238.623 1.758 0 50 BDAA C=CC(=O)N1CC2(CCOCC2)[C@@H]1C(C)C 863971489 VHNKJYZUGKVCDH-LBPRGKRZSA-N 223.316 1.836 0 50 BDAA C=CC(=O)NCCCn1cnc2c1CCCC2 1875368614 FRPWYUJRWQOOLV-UHFFFAOYSA-N 233.315 1.454 0 50 BDAA O=C(O)[C@@H]1Nc2cccc(Br)c2O1 95093105 BLPKVWYMVJLHDW-SSDOTTSWSA-N 244.044 1.664 0 50 BDAA in-vitro COC(=O)c1cc2c(ncn2C)c(F)c1N 95921733 LDEVURKKVDBRLD-UHFFFAOYSA-N 223.207 1.081 0 50 BDAA in-vitro CNS(=O)(=O)N[C@H]1CCCc2ccccc21 278754513 SGMLMGXERGCVOX-NSHDSACASA-N 240.328 1.118 0 50 BDAA C[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1C(=O)O 39941246 IFPZGYNNPYYDGA-IUCAKERBSA-N 243.303 1.964 0 50 BDAA in-vitro CN1CCN(c2nccc3ccccc23)CC1 5675062 UEPNIRMSPSJIAO-UHFFFAOYSA-N 227.311 1.987 0 50 BDAA O=C(NOCc1cccnc1)[C@H]1CCC=CO1 777873525 NXARURKHMRHPCF-LLVKDONJSA-N 234.255 1.322 0 50 BDAA COC(=O)[C@]1([C@H](C)O)CC(c2ccccc2)=NO1 196751770 WTYBMMOGDXGRKE-TVQRCGJNSA-N 249.266 1.104 0 50 BDAA CCNC(=O)c1ccc2c(c1)OCCO2 13582442 LCPXMAULDAPDKN-UHFFFAOYSA-N 207.229 1.208 0 50 BDAA Nc1cc(C(=O)O)ccc1Br 3190899 TZFJADFQEBASQU-UHFFFAOYSA-N 216.034 1.730 0 50 BDAA in-vitro C=CC(=O)NC[C@H](O)c1ccc(C)cc1 1875375208 VADYXSLXJUCKRT-NSHDSACASA-N 205.257 1.331 0 50 BDAA O=c1c2ccccc2ncn1Cc1ccccn1 12324773 IVVQZYXECXBAGY-UHFFFAOYSA-N 237.262 1.840 0 50 BDAA Cc1c(O)ccc2c(CC(=O)O)cc(=O)oc12 5234693 PPUHPMUSEMDEJA-UHFFFAOYSA-N 234.207 1.434 0 50 BDAA CCSC[C@H]1CCCN1C1CCNCC1 169725136 LYMRHSYPVDLGPY-GFCCVEGCSA-N 228.405 1.956 0 50 BDAA Cc1ccn2ncc(NC(=O)[C@@H]3CCOC3)c2c1 1857723621 NXLOYTBHGCCLOZ-SNVBAGLBSA-N 245.282 1.618 0 50 BDAA NC(=O)Cc1ccccc1Br 173187 DSZYKMGSRABUEN-UHFFFAOYSA-N 214.062 1.477 0 50 BDAA in-vitro C[C@@H]1C[C@H]1NC(=O)N1C[C@H]2[C@H]3CC[C@@H](O3)[C@H]2C1 239352632 ACVLWFYTEXCDMU-KCUSNBPKSA-N 236.315 1.214 0 50 BDAA O=C(O)[C@@H]1CCCN(C(=O)C2CCCC2)C1 13170345 GAMZTUSRQTWDPN-SNVBAGLBSA-N 225.288 1.500 0 50 BDAA in-vitro Cc1cc(I)cnc1N 19735572 WTHKBDPHSGITFJ-UHFFFAOYSA-N 234.040 1.577 0 50 BDAA in-vitro C=CC(=O)N1CCC[C@H]1[C@@H]1CCCOC1 820436656 FZJQWXOGKXXWIQ-MNOVXSKESA-N 209.289 1.590 0 50 BDAA C=CC(=O)Nc1cc2oc(=O)n(C)c2cc1F 1262556361 KCIODSOPFIZUDR-UHFFFAOYSA-N 236.202 1.395 0 50 BDAA CC(=O)c1cnc(N2CC[C@@H]2C)nc1C 1772704026 HZCQVEKDNIPGNS-ZETCQYMHSA-N 205.261 1.586 0 50 BDAA OC1[C@H]2CCC[C@H]1CN(CC1CCNCC1)C2 178973939 YNSMFWSRUYXUSS-STQMWFEESA-N 238.375 1.079 0 50 BDAA CCCN1CCN(C(=O)c2ccncc2)CC1 55062720 HNYZXUAAIVHQCO-UHFFFAOYSA-N 233.315 1.249 0 50 BDAA CN(C)CCCN(C)Cc1ccn2nccc2c1 1237543717 AKBOVCZHAZIDPS-UHFFFAOYSA-N 246.358 1.718 0 50 BDAA N=c1[nH]c2ccc(C(=O)N3CCCCC3)cc2[nH]1 2325804300 CPAGIHBDROPQGH-UHFFFAOYSA-N 244.298 1.602 0 50 BDAA CP(C)(=O)c1cccc(-c2nn[nH]n2)c1 2325870441 YHHAUQVKQFPQOR-UHFFFAOYSA-N 222.188 1.115 0 50 BDAA N=C1c2c(sc3c2CCC3)NC2=NCCN12 1857795646 AQVJNWUDYSKCDW-UHFFFAOYSA-N 232.312 1.659 0 50 BDAA CCOc1ccccc1N1CCNCC1 120262 FBQIUSDQWOLCNY-UHFFFAOYSA-N 206.289 1.495 0 50 BDAA in-vivo Nn1c(-c2ccccn2)nnc1-c1ccccn1 140443 VHRKXLULSZZZQT-UHFFFAOYSA-N 238.254 1.116 0 50 BDAA OC[C@@H]1CCCN1Cc1cc(F)ccc1F 212167 AMUXNDHKZOOTCQ-NSHDSACASA-N 227.254 1.922 0 50 BDAA O[C@]1(c2ccc(F)cc2)CSC2=NCCN21 215139 XWXKKFDRFTZAON-NSHDSACASA-N 238.287 1.389 0 50 BDAA CCOC(=O)[C@@H](Cc1ccccc1)C(=O)O 449107 KDDBSOXJYRJAGU-JTQLQIEISA-N 222.240 1.493 0 50 BDAA COc1cccc(NC(=O)[C@H]2CCCO2)c1 476301 VWGHRNOZWJNARP-LLVKDONJSA-N 221.256 1.813 0 50 BDAA NC(=O)c1cccnc1Nc1ccccc1 481284 HXKWWDAWOMOFHB-UHFFFAOYSA-N 213.240 1.924 0 50 BDAA COc1cc(OCCCC(=O)O)ccc1C=O 2244156 RHQAFYIBBWZTOI-UHFFFAOYSA-N 238.239 1.751 0 50 BDAA in-vitro COC(=O)CC[C@@]1(C)CN(C)[C@@H](C)CC1=O 4020251 KIOGZDPPKUPOPV-CABZTGNLSA-N 227.304 1.239 0 50 BDAA CC(C)CC(=O)N[C@H]1CCSC1=O 4141213 LAFNKZVHXDCVKL-ZETCQYMHSA-N 201.291 1.181 0 50 BDAA C[C@@H]1CCCN(S(=O)(=O)C[C@H]2CCOC2)C1 225213984 YVEJRCDYLVULLU-MNOVXSKESA-N 247.360 1.085 0 50 BDAA COC(=O)c1ccc(-c2nnc(N)s2)cc1 8726772 FFWNJSLCIGAQEI-UHFFFAOYSA-N 235.268 1.574 0 50 BDAA CC[C@]1(O)C[C@H](C)S(=O)(=O)[C@@H]2CCCC[C@@H]21 21964603 PCUSBDCRNFYRCJ-YFKTTZPYSA-N 246.372 1.893 0 50 BDAA COC(=O)c1cc(O)c2cccc(F)c2n1 67630407 ZBYHIAANNKRIBZ-UHFFFAOYSA-N 221.187 1.866 0 50 BDAA Cn1ccnc1C(=O)N1C[C@H]2CCC[C@H](C2)C1 1506409780 STTFIKRATNLKRX-PHIMTYICSA-N 233.315 1.682 0 50 BDAA CCCC(=O)OCCOCCOC(=O)CCC 34320384 WGNKWSUGROGRKR-UHFFFAOYSA-N 246.303 1.690 0 50 BDAA CC(C)OCC(=O)N1CCC[C@@H](C)[C@H]1C(=O)O 232681346 MVHMGTCTCDGIDK-KOLCDFICSA-N 243.303 1.123 0 50 BDAA Cc1c(CO)c(C)c(CO)c(C)c1CO 30836071 RZPWWYFQBDXLBQ-UHFFFAOYSA-N 210.273 1.089 0 50 BDAA in-vitro Cn1cccc1C(=O)C(=O)Nc1ccccc1 4085415 WDAXXYKTDXPPTP-UHFFFAOYSA-N 228.251 1.847 0 50 BDAA c1cc(Cc2noc([C@@H]3C[C@]34CCOC4)n2)no1 329586655 MOWVVOBUKYIPQF-CABZTGNLSA-N 247.254 1.542 0 50 BDAA COC(=O)/C=C/CS(=O)(=O)c1ccccc1 5354086 UPSCHUMZRHHZFN-VMPITWQZSA-N 240.280 1.190 0 50 BDAA COC(=O)c1[nH]c2ccccc2c1CN 5700665 RLYPYCFUXGOUCS-UHFFFAOYSA-N 204.229 1.413 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@@H](O)[C@@H](F)C1 32915013 XRNLYXKYODGLMI-JGVFFNPUSA-N 219.256 1.326 0 50 BDAA in-vitro O=C([C@@H]1CC1(F)F)N1CCO[C@@H](C2CC2)C1 336256296 WTRSKPHIINRGGR-DTWKUNHWSA-N 231.242 1.279 0 50 BDAA C[C@@H](NC(=O)C1=NCCN1)c1ccc(F)cc1 40456266 NVBZWKUDZLACLZ-MRVPVSSYSA-N 235.262 1.005 0 50 BDAA CNc1cc(C[C@@H]2CCCNC2)ncn1 72344176 NXTDJAYQNBQGKV-VIFPVBQESA-N 206.293 1.060 0 50 BDAA COc1cccc(OC[C@H]2CNC(=S)O2)c1 71774125 FKYQGYLHWPUBJK-SNVBAGLBSA-N 239.296 1.347 0 50 BDAA COC(=O)Cn1ccc(=O)c2cc(OC)ccc21 40162803 WTNXWTDQIXGDGF-UHFFFAOYSA-N 247.250 1.183 0 50 BDAA biogenic O=Cc1ccc(Br)c(C(=O)O)c1 131922644 KXPWKTRXWVQFGM-UHFFFAOYSA-N 229.029 1.960 0 50 BDAA COC(=O)c1nc(Br)ccc1C 220541538 SIGRANATNWQVJF-UHFFFAOYSA-N 230.061 1.939 0 50 BDAA in-vitro Nc1cc(C(=O)O)c(C(F)(F)F)cn1 199747948 QEPCCDFNELZRFI-UHFFFAOYSA-N 206.123 1.381 0 50 BDAA CN(CCC(=O)O)C(=O)CC[C@@H]1CCCOC1 299752904 VYKAQJJWVDQDAX-JTQLQIEISA-N 243.303 1.126 0 50 BDAA O=Cc1cc(Cl)ncc1N1CC[C@@H]1C(=O)O 725344878 AUBJNQQRCBNUGC-SSDOTTSWSA-N 240.646 1.211 0 50 BDAA C[C@]1(C(=O)O)CCCN1C(=O)C=C1CCC1 585134607 BUJJVIRYFMBOEY-GFCCVEGCSA-N 223.272 1.562 0 50 BDAA Cc1nc[nH]c1CN1C[C@@H]2CCC[C@H](C1)CN2C 670445134 RQPATKFQOUCXTD-STQMWFEESA-N 248.374 1.634 0 50 BDAA COc1cc(OC)cc(C(=O)NC2CC2)c1 433975 MPWMHSBDBRRFFH-UHFFFAOYSA-N 221.256 1.596 0 50 BDAA Cn1c(-c2ccccc2Cl)noc1=O 1875391321 DZBAFBTWPCOVDA-UHFFFAOYSA-N 210.620 1.694 0 50 BDAA C=CC(=O)N1CCOCC[C@@H]1C(F)(F)F 1875375531 CWTWNGPKOMSZPG-SSDOTTSWSA-N 223.194 1.352 0 50 BDAA CNC(=O)CSc1nc2ccccc2[nH]1 302384 RDRYQEAJQRFQFN-UHFFFAOYSA-N 221.285 1.401 0 50 BDAA COc1ccc(N[C@H]2CCCNC2)cc1OC 43324009 KGPGXJNMOOKBMX-NSHDSACASA-N 236.315 1.868 0 50 BDAA CN(C)CCN(C)Cc1c(F)cccc1F 22455145 FWMZRLOUBHUDKV-UHFFFAOYSA-N 228.286 1.958 0 50 BDAA CC(C)(C)OC(=O)[C@H](N)Cc1ccccc1 55343129 QOISWWBTZMFUEL-LLVKDONJSA-N 221.300 1.898 0 50 BDAA in-vitro O=C(c1ccc(F)c(O)c1F)N1CC[C@@H](F)C1 1775998982 MANHWKOESKRSHL-ZCFIWIBFSA-N 245.200 1.854 0 50 BDAA COc1ccc(C(=O)Nc2cnncn2)cc1 1776004125 GQSNVLISFOWFPD-UHFFFAOYSA-N 230.227 1.133 0 50 BDAA Cc1nn([C@H]2C[C@H](C)O[C@H](C)C2)c2c1C(=O)NC2 899359617 CZBNEUCAHFGESX-DIYOJNKTSA-N 249.314 1.563 0 50 BDAA CCn1c(C)nnc1Cn1ncc2c1CCCC2 170603190 XYMONHVYUBNQEJ-UHFFFAOYSA-N 245.330 1.730 0 50 BDAA C[C@@H]1OCCC[C@H]1C(=O)Nc1cnn(C)c1 188513254 UXWUSBQJAYGPQL-WCBMZHEXSA-N 223.276 1.174 0 50 BDAA CSc1ccc(NS(C)(=O)=O)cn1 195568218 NCSRXLQAYMBNDV-UHFFFAOYSA-N 218.303 1.175 0 50 BDAA O=C1NCc2cc(F)c(Br)cc21 221106605 ARZFLJFYEDQZMB-UHFFFAOYSA-N 230.036 1.832 0 50 BDAA N[C@@H](CC(=O)O)Cc1cccc(Cl)c1 2385783 IWIJTZNQNXPKGN-SECBINFHSA-N 213.664 1.685 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1C[C@@H]2CC[C@H]1C[C@@H]2O 230570454 FNZOIHBLVUIGLG-GUBZILKMSA-N 227.304 1.767 0 50 BDAA C[C@@H](NC(=O)c1cc(F)c[nH]1)c1cn[nH]c1 335249756 QVFBWFNIEMLOOX-ZCFIWIBFSA-N 222.223 1.368 0 50 BDAA O=C(N=c1cc[nH]cc1)[C@@H]1CCC(F)(F)C1 335853326 FRQDIINZOKPPPL-MRVPVSSYSA-N 226.226 1.877 0 50 BDAA C[C@H]1NCCC[C@H]1NC(=O)OC(C)(C)C 32915033 FBYZKXFNBXLZDN-RKDXNWHRSA-N 214.309 1.652 0 50 BDAA in-vitro Cc1cc(=O)[nH]c(Nc2ccccc2F)n1 11903415 IUGVDIIGYVAKAL-UHFFFAOYSA-N 219.219 1.961 0 50 BDAA CN(C)C(=O)[C@@H]1CC[C@@](C)(C(=O)O)C1(C)C 11919767 RCADQIRMKGJSHI-UFBFGSQYSA-N 227.304 1.602 0 50 BDAA in-vitro N=C1NC(=O)/C(=C/c2cccs2)S1 12416830 BZJRHGCXHGIZDB-XQRVVYSFSA-N 210.283 1.887 0 50 BDAA NC[C@H]1CCCN(CCc2ccccc2)C1 4384302 UWOLTVQMHDWUBB-CQSZACIVSA-N 218.344 1.900 0 50 BDAA in-vitro O=C(O)c1cccc(OC[C@H]2CCCO2)c1 12505584 PTDDXWIOXRBSEF-LLVKDONJSA-N 222.240 1.943 0 50 BDAA in-vitro CN(C)[C@H]1C[C@@H](NC(=O)c2cccnc2)C1(C)C 585140249 AUVKODFOUVHIKV-NEPJUHHUSA-N 247.342 1.540 0 50 BDAA Cc1cccnc1CC(=O)N[C@@H](C)C(C)(C)O 394034412 YHHXJXNEXLOIOR-JTQLQIEISA-N 236.315 1.208 0 50 BDAA Cc1cccc([C@@H](O)CNCc2ccon2)c1 873079313 DHXWEWXPZCVUDO-ZDUSSCGKSA-N 232.283 1.806 0 50 BDAA Cc1cc(C2CN(C(=O)[C@H]3CCCN3C)C2)no1 2325791279 KBHZNBSZUREQSX-GFCCVEGCSA-N 249.314 1.003 0 50 BDAA Cc1c[nH]c2ncc(C(=O)N(C)CC(=O)O)cc12 2325803126 RRIRWJKAKAZUBQ-UHFFFAOYSA-N 247.254 1.028 0 50 BDAA CCOc1ccc(C(=O)NC[C@H]2CCCO2)cc1 29969 BRXPDXWJJZEAOH-CYBMUJFWSA-N 249.310 1.994 0 50 BDAA NC(=O)C1CCN(C(=O)C2CCCCC2)CC1 302145 BFXZLTYEMQUNTM-UHFFFAOYSA-N 238.331 1.291 0 50 BDAA CC(=O)N[C@@H]1CC[C@@](C(=O)O)(c2ccccc2)C1 328196 BBNRPFXNYBFATO-OCCSQVGLSA-N 247.294 1.698 0 50 BDAA Cc1ccc2[nH]cc(C[C@@H](N)C(=O)O)c2c1 391257 HUNCSWANZMJLPM-SNVBAGLBSA-N 218.256 1.431 0 50 BDAA in-vitro CCOC(=O)c1ccccc1OC(C)=O 404043 UYDSGXAKLVZWIJ-UHFFFAOYSA-N 208.213 1.789 0 50 BDAA CCn1nnc(NC(=O)c2cccc(F)c2)n1 557659 DNKDMFGUJVZSRE-UHFFFAOYSA-N 235.222 1.084 0 50 BDAA CCOc1cccc(C(=O)NCCN(C)C)c1 4813616 UPYIEERVVMFOAL-UHFFFAOYSA-N 236.315 1.377 0 50 BDAA c1ccc(CN2CC[C@H]3CNC[C@H]32)cc1 22921705 LODPYENASSOOBD-QWHCGFSZSA-N 202.301 1.480 0 50 BDAA Nc1ccc2ncc3c(O)n[nH]c3c2c1 32501659 HFNQBHLJFYSGMN-UHFFFAOYSA-N 200.201 1.399 0 50 BDAA C[C@@H]1C[C@H](Nc2cnc(C(=O)O)cn2)CCO1 235412935 ZQLDQJYCVZLMNB-HTQZYQBOSA-N 237.259 1.154 0 50 BDAA CC1(C)C[C@@H](NC(=O)[C@@H](O)C2CCC2)CCO1 336185946 GLMTXJOFONXNET-QWRGUYRKSA-N 241.331 1.221 0 50 BDAA Cc1cscc1C(=O)N1[C@H](C)CNC[C@H]1C 86816326 FNZGUQHOFQBEHQ-NXEZZACHSA-N 238.356 1.879 0 50 BDAA CCCc1cc(C(=O)NCCn2cccc2)no1 82108965 MOSJGGGJJBIDCP-UHFFFAOYSA-N 247.298 1.859 0 50 BDAA O=C1NCC[C@H]1Nc1ccc(F)c(F)c1 179039491 FCTFTZQHJQOXRQ-SECBINFHSA-N 212.199 1.265 0 50 BDAA CCc1cc(CN2C[C@H](C3CC3)[C@@H](N)C2)on1 91645306 XEMSPDBELPZRLK-OLZOCXBDSA-N 235.331 1.406 0 50 BDAA C[C@H](C(=O)O)n1cc(-c2ccccc2)nn1 238428730 HOMUVOAVAJXUNT-MRVPVSSYSA-N 217.228 1.591 0 50 BDAA CCn1nc(C)c(CC(=O)Nc2cc[nH]n2)c1C 292885134 YIPKBMSXFABQHK-UHFFFAOYSA-N 247.302 1.424 0 50 BDAA C[C@@H](CCCN)NC(=O)c1ccc(Cl)o1 295365611 ZVZPNJUMVWMWMW-ZETCQYMHSA-N 230.695 1.790 0 50 BDAA Cc1cnccc1C(=O)NC1(C(=O)O)CCCC1 299759811 NEEVSTPSOVMSLW-UHFFFAOYSA-N 248.282 1.517 0 50 BDAA CCOC(=O)c1ncnc(Cl)c1F 953019514 NBGFARDUXWHUFY-UHFFFAOYSA-N 204.588 1.446 0 50 BDAA COc1ccc2c(c1)OC[C@@H]([C@H](C)N)C2 675064376 YTYHFNQQGAZMDP-WPRPVWTQSA-N 207.273 1.594 0 50 BDAA C[C@@H](NC(=O)CCn1cnnn1)C1=CCCCC1 670449504 WWIJSPQZGJWNMV-SNVBAGLBSA-N 249.318 1.068 0 50 BDAA Cc1cc(N2CC[C@@H]2C)n2nc(C)nc2n1 881843451 CYHHLZZCLHBHJE-QMMMGPOBSA-N 217.276 1.340 0 50 BDAA O=C(O)c1cn2nc(Br)sc2n1 72482060 WIJRPAZEAZYPEQ-UHFFFAOYSA-N 248.061 1.252 0 50 BDAA in-vitro C=CC(=O)NCC(=O)c1ncccc1Cl 1776007097 OPIVCHRVYLDFEF-UHFFFAOYSA-N 224.647 1.220 0 50 BDAA C=CC(=O)NC[C@]1(O)CCc2cc(F)ccc21 1776003331 JQIADXCBRBOMCA-CYBMUJFWSA-N 235.258 1.262 0 50 BDAA O=C1Nc2ccc(F)cc2C2(CCNCC2)O1 59268610 ZHRWOWCJMFGREP-UHFFFAOYSA-N 236.246 1.967 0 50 BDAA in-vitro CC1(C)C[C@@H]1C(=O)N[C@H]1c2ccccc2C[C@@H]1O 269819486 OXERMCOPFTTWLQ-AGIUHOORSA-N 245.322 1.807 0 50 BDAA CC(C)C[C@H](CN)CC(=O)OCc1ccon1 408525585 FVSGIFAZCRZRSH-JTQLQIEISA-N 240.303 1.729 0 50 BDAA CON1CCN(c2nc3ccccc3o2)CC1 408522162 DYRSOEBSDRLURA-UHFFFAOYSA-N 233.271 1.511 0 50 BDAA COc1ccc(-c2cn3c(n2)CCC3)cn1 585120284 DKPKUSCFKWFBOO-UHFFFAOYSA-N 215.256 1.900 0 50 BDAA CCc1oc(C(=O)N[C@H]2CCCNC2)cc1C 195542729 JJGNFZOPRUBSKG-JTQLQIEISA-N 236.315 1.632 0 50 BDAA O=C(O)c1cc(NC(=O)[C@@H]2CCC[C@H]3C[C@H]32)n[nH]1 694294572 UARMYCAEQYXMBW-XLPZGREQSA-N 249.270 1.483 0 50 BDAA Cc1nc2c(C)cc(-c3ccnnc3)cn2n1 1875250899 PNMALWWNLZHVPN-UHFFFAOYSA-N 225.255 1.803 0 50 BDAA Cc1ccc(CSC[C@@H](N)C(=O)O)cc1 4668209 QOAPFSZIUBUTNW-SNVBAGLBSA-N 225.313 1.640 0 50 BDAA in-vitro O=C(O)c1ccc(-c2cncnc2)cc1 2563825 CCBKADQVSXLSDN-UHFFFAOYSA-N 200.197 1.842 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1C[C@@H](O)C[C@H]1C(F)F 113692716 GRUBQHUBZNSRIH-BQBZGAKWSA-N 237.246 1.622 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CCC[C@H](N)C1 3880901 AKQXKEBCONUWCL-QMMMGPOBSA-N 200.282 1.345 0 50 BDAA in-vitro CCCNC(=O)[C@@H](C)Oc1ccccc1OC 8041753 NUEMBBSMHBBEBL-SNVBAGLBSA-N 237.299 1.989 0 50 BDAA CC(C)(C)c1ccccc1OCC(N)=O 8478984 WMQXTFKXNUYVQW-UHFFFAOYSA-N 207.273 1.848 0 50 BDAA C[C@@H]1Oc2cc(F)ccc2[C@@H]1NC(N)=O 334205576 XZEBTOUABAMIQD-SSDLBLMSSA-N 210.208 1.316 0 50 BDAA Cc1oc(CNC(=O)c2ccc[nH]2)cc1C(=O)O 336651136 HRXWCGUXUCPKQY-UHFFFAOYSA-N 248.238 1.544 0 50 BDAA CC[C@H](C)NC(=O)[C@@H]1CCCC[C@H]1C(=O)O 242701724 WMPANUWJMFSCAC-IVZWLZJFSA-N 227.304 1.792 0 50 BDAA in-vitro CCCN(CC(=O)O)C(=O)[C@@H]1C[C@@H]1C1CC1 133717045 SCOOWJIBCHYZHL-NXEZZACHSA-N 225.288 1.356 0 50 BDAA CC(C)[n+]1cc(NC(=O)c2ccccc2)on1 22863544 FFGGAXRNIDFSGS-UHFFFAOYSA-O 232.263 1.795 0 50 BDAA in-vitro O=C1c2ccccc2C(=O)N1c1ccncc1 11535886 MQVJOORLCCEGBL-UHFFFAOYSA-N 224.219 1.882 0 50 BDAA biogenic O=C1NC(=O)/C(=C\c2ccc(O)cc2)S1 12406782 ARHIHDVVUHVQCP-VMPITWQZSA-N 221.237 1.716 0 50 BDAA O=C(Cn1ccccc1=O)c1ccccc1 105147 GFBCTXUIWDOWBR-UHFFFAOYSA-N 213.236 1.731 0 50 BDAA O=S(=O)(c1ccccc1)N(Cl)Cl 410003 PJBJJXCZRAHMCK-UHFFFAOYSA-N 226.084 1.985 0 50 BDAA in-vitro C[C@H](CO)NC(=O)OCc1ccccc1 403977 AFPHMHSLDRPUSM-SECBINFHSA-N 209.245 1.294 0 50 BDAA in-vitro O=C(O)CCCNc1ncnc2ccccc12 1744297 FHHCHTZOXDMJJY-UHFFFAOYSA-N 231.255 1.907 0 50 BDAA in-vitro CCCNCc1nc2ccsc2c(=O)[nH]1 10021467 CNMZPQQLGJZTDI-UHFFFAOYSA-N 223.301 1.484 0 50 BDAA in-vitro Cc1ccc(C(=O)NCC(C)C)cc1N 19093225 ZJXMCXACXBHAJD-UHFFFAOYSA-N 206.289 1.963 0 50 BDAA in-vitro CCOC(=O)CSC(=S)OCC 35287495 RKRYBQILCOFTOM-UHFFFAOYSA-N 208.304 1.604 0 50 BDAA in-vitro O=C(O)CCCCCNC(=O)C1(O)CCCC1 819390691 QHIYMTNQAKDPMB-UHFFFAOYSA-N 243.303 1.053 0 50 BDAA Cc1nnn(C)c1CN=c1[nH]c2ccccc2[nH]1 1875277631 VOMSPEMOALPBLQ-UHFFFAOYSA-N 242.286 1.034 0 50 BDAA CC(=O)c1c(C)[nH]c(=O)c(C(C)C)c1O 6493689 FDXUZZUYFDKIEB-UHFFFAOYSA-N 209.245 1.715 0 50 BDAA Cc1nonc1CN1CCCN(C(C)C)CC1 670472103 RKZSNXNGIMSTGS-UHFFFAOYSA-N 238.335 1.294 0 50 BDAA O=C(NCC1COC1)c1ccc2nc[nH]c2c1F 2325762145 AKVHLDGCOKFZGH-UHFFFAOYSA-N 249.245 1.078 0 50 BDAA O=C([C@@H]1CCc2c[nH]nc21)N1CC[C@H]2C[C@@H]2C1 2325766581 VXDMZWOYUZBHKU-JMJZKYOTSA-N 231.299 1.308 0 50 BDAA Cc1ccc(CCNC2=NCCCCN2)cc1 849216050 RLRRGKGBNQVCLR-UHFFFAOYSA-N 231.343 1.867 0 50 BDAA O=C(C1CCCC1)N1CCC(c2ncon2)CC1 1456003143 GVGNGZKQQWGCBF-UHFFFAOYSA-N 249.314 1.966 0 50 BDAA O=C1CC[C@H](C(=O)Nc2ccc(Cl)cc2)N1 61463 VMKVDCUAGWPHJJ-SECBINFHSA-N 238.674 1.557 0 50 BDAA COc1cc(N)c(Br)cc1C(=O)O 168406 WHXLHIGUTBQVOF-UHFFFAOYSA-N 246.060 1.738 0 50 BDAA COc1cccc(NC(=O)c2cnccn2)c1 228164 OWKHKJVMWVCRKQ-UHFFFAOYSA-N 229.239 1.738 0 50 BDAA COc1cccc(C[C@](C)(N)C(=O)O)c1 399534 TYHSKOHNTPEOPS-NSHDSACASA-N 209.245 1.040 0 50 BDAA Cc1occc1C(=O)NCc1cccnc1 1199847 TXQADZAALQXQQU-UHFFFAOYSA-N 216.240 1.913 0 50 BDAA O=S(=O)(NNc1ccccc1)c1ccccc1 1599350 NLEOEXCPIKOHJB-UHFFFAOYSA-N 248.307 1.992 0 50 BDAA Cc1cccc(C)c1OCCCNCCO 2900315 VNAWIHWLHOXYFL-UHFFFAOYSA-N 223.316 1.654 0 50 BDAA CC(C)c1ccccc1P(=O)(O)O 3086396 OLNXBQUOWIYBEV-UHFFFAOYSA-N 200.174 1.613 0 50 BDAA CCCCCOCC(=O)NC[C@H](O)CC 344470447 WZXIZKYEHNZDDJ-SNVBAGLBSA-N 217.309 1.080 0 50 BDAA Nc1n[nH]c2c(Br)cccc12 51951613 ADBDLGMVAZJRKR-UHFFFAOYSA-N 212.050 1.908 0 50 BDAA Cc1ccnc(OCC(=O)N2CCC[C@@H](C)C2)n1 72437530 ZQPRHEBEAXKOHR-SNVBAGLBSA-N 249.314 1.422 0 50 BDAA CC[C@@]1(C(=O)Nc2nncs2)CCCN1 128740741 SGTCJDHJIWWDCG-VIFPVBQESA-N 226.305 1.009 0 50 BDAA O[C@@H](CNCCc1ccccc1)C(F)(F)F 3884235 MLJRBCBVNZITOI-JTQLQIEISA-N 233.233 1.742 0 50 BDAA O=C(O)COCC(=O)NCCC1=CCCCC1 4784754 NRJCOLFWNFCTAZ-UHFFFAOYSA-N 241.287 1.094 0 50 BDAA Cc1nnc([C@@H](C)N2CCOCC3(CC3)C2)o1 329491414 ZHIYDHQNHIWTFE-SECBINFHSA-N 237.303 1.551 0 50 BDAA CC1(C)OC[C@@H]([C@H]2C[C@H]3OC(C)(C)O[C@H]3O2)O1 32106919 AKKRBVFGAWFTRW-DOLQZWNJSA-N 244.287 1.404 0 50 BDAA C[C@@H](NC(=O)[C@H]1CCSC1)C(C)(F)F 334685065 NJFTUEBDYOMZJN-RQJHMYQMSA-N 223.288 1.899 0 50 BDAA COc1ccc(OCC(=O)O)cc1NC(C)=O 45930443 ZVAFVMMGUVITSO-UHFFFAOYSA-N 239.227 1.117 0 50 BDAA Cn1cc[nH]/c1=N\C(=O)CCOc1ccccc1 82286157 JNSXFDHMKRECKN-UHFFFAOYSA-N 245.282 1.250 0 50 BDAA Cc1cncc(CN2CCCCS2(=O)=O)c1 333552465 PLJJIYOSSIDDGN-UHFFFAOYSA-N 240.328 1.316 0 50 BDAA C[C@]1(c2ccccc2)CCC(=O)N(CC(=O)O)C1 91725165 XHGFNPFSZSELAW-AWEZNQCLSA-N 247.294 1.651 0 50 BDAA C[C@@H](CC(=O)O)NC(=O)C1Cc2ccccc2C1 235089441 APPHJYDSICAHMF-VIFPVBQESA-N 247.294 1.381 0 50 BDAA O=C(Nc1cccc(F)c1)N[C@H]1C[C@@H](O)C1 296104178 GFNFZKYZPGGMIC-AOOOYVTPSA-N 224.235 1.471 0 50 BDAA c1cc(Cc2nc([C@H]3CCOC3)no2)co1 299746997 BTTVKYSXEFCJEM-VIFPVBQESA-N 220.228 1.757 0 50 BDAA CC(C)(C)OC(=O)N[C@@H]1C[C@@H]2CNC[C@H]21 252448647 ZBCUZTCLSWQWPS-IWSPIJDZSA-N 212.293 1.119 0 50 BDAA CCCc1nc(NCC2(CO)CCCC2)no1 534630519 FIUSMXQGYCWADK-UHFFFAOYSA-N 239.319 1.987 0 50 BDAA O=C(O)c1ccc(F)nc1OC(F)F 263623669 JODZHIVCXUWVMS-UHFFFAOYSA-N 207.107 1.520 0 50 BDAA O=C(CCO)NC1(c2cc(F)cc(F)c2)CC1 584889403 GILYBLOPISPGIL-UHFFFAOYSA-N 241.237 1.453 0 50 BDAA C=CC(=O)Nc1cnc(C)nc1C1CC1 952884899 PSWMCZYTOKZPLI-UHFFFAOYSA-N 203.245 1.787 0 50 BDAA CC(C)COc1cccc(N2CCNCC2)n1 19015197 FTLURDYNTODIEK-UHFFFAOYSA-N 235.331 1.526 0 50 BDAA C[C@@H](c1ccncn1)N(C)C(=O)c1ccoc1 1857683354 RAVKIBKHNZAJGL-VIFPVBQESA-N 231.255 1.903 0 50 BDAA C=CC(=O)N[C@@H]1CC[C@H](c2nc(CC)no2)C1 1120553630 HEDVJLWXKQOVBT-DTWKUNHWSA-N 235.287 1.570 0 50 BDAA COC(=O)c1ccc(N)cc1Br 1512285 KZOQVTUWEHNNMH-UHFFFAOYSA-N 230.061 1.818 0 50 BDAA in-vitro CN1CCC(CN)(c2ccccc2)CC1 1593277 WHJANSWOSODZBT-UHFFFAOYSA-N 204.317 1.609 0 50 BDAA in-vitro COc1ccc(-c2ncn(C)n2)c(C)c1 665183566 WZADALCNDLTCOF-UHFFFAOYSA-N 203.245 1.799 0 50 BDAA CCn1c(O)nnc1[C@H]1NCC[C@H]1C1CC1 1857528373 PAKXGQHLFVXVFL-IUCAKERBSA-N 222.292 1.064 0 50 BDAA Nc1nc2ccccc2c(=O)n1C[C@H]1CCCO1 12650909 SEZMCAGTLCFNGS-SECBINFHSA-N 245.282 1.158 0 50 BDAA biogenic Cc1cc(=O)[nH]c(Nc2cccc(F)c2)n1 13113927 YHDOLNHAZZQLGN-UHFFFAOYSA-N 219.219 1.961 0 50 BDAA CC(C)(C)OC(=O)NC1[C@H]2CCC[C@H]1CNC2 202811332 YHJXPBPXADEIFA-UWVGGRQHSA-N 240.347 1.899 0 50 BDAA Cc1ccc(O)c(I)n1 160332 HRZOWBGCOJWHDY-UHFFFAOYSA-N 235.024 1.700 0 50 BDAA in-vitro CCOC(=O)C(=CC(C)C)C(=O)OCC 1600389 KHLQZLQKIPCFJF-UHFFFAOYSA-N 214.261 1.695 0 50 BDAA in-vitro CN(C)C1CCN(c2ccc(N)cn2)CC1 36191131 QGKYCNGOJVIHDR-UHFFFAOYSA-N 220.320 1.194 0 50 BDAA CC(C)(C)OC(=O)N[C@H]1CC2(CCC2)[C@@H]1O 1857782900 ARLDCHVHNKSLRC-DTWKUNHWSA-N 227.304 1.815 0 50 BDAA CN(CCCn1cccn1)Cc1cccnc1N 670448944 QGVHDWFDWSMBDB-UHFFFAOYSA-N 245.330 1.382 0 50 BDAA Cc1ccc(-n2cc(C[C@@H](C)O)nn2)cc1F 709266728 QPRZVBGSPXIHLR-SECBINFHSA-N 235.262 1.638 0 50 BDAA COCc1nc(-c2cccnc2OC)nn1C 2100477969 OYYKTYVYUMSHSM-UHFFFAOYSA-N 234.259 1.032 0 50 BDAA CCN1C(=O)[C@@](O)(CC(C)=O)c2ccccc21 102384 OYDAEUZDNCEMHR-CYBMUJFWSA-N 233.267 1.220 0 50 BDAA C[C@H]1CCc2c(cnc3scn[n+]23)C1 390338 MPAJQZWJAZSYDO-ZETCQYMHSA-N 206.294 1.402 0 50 BDAA Cc1cc(C)nc(S[C@@H]2CCOC2=O)n1 616911 UGHZAWAXRRYDPM-MRVPVSSYSA-N 224.285 1.501 0 50 BDAA c1cn(CCCN[C@H]2CCSC2)cn1 2498922 XXYSQCSZIHXPEC-JTQLQIEISA-N 211.334 1.368 0 50 BDAA CCOCC(=O)NCc1ccc2c(c1)OCO2 2734437 RQIIKWREWFHWKA-UHFFFAOYSA-N 237.255 1.068 0 50 BDAA CC(C)CO[C@H]1C(=O)CCC[C@@H]1CC(=O)O 4839465 ZGLOOFZDWDJHCH-BXKDBHETSA-N 228.288 1.872 0 50 BDAA O=C1CC(=O)N(c2cccc(Cl)c2)C(O)=N1 8770232 LWEMTIYLTLQQRO-UHFFFAOYSA-N 238.630 1.517 0 50 BDAA OCC[C@@H]1CCC[C@H]1NCC1(O)CCC1 308908864 RCSJSALHZMOMRY-WDEREUQCSA-N 213.321 1.042 0 50 BDAA CNC(=O)c1cc(Br)cc(C)c1N 114279366 KGZYALLFLANLBU-UHFFFAOYSA-N 243.104 1.699 0 50 BDAA O=c1c2ccccc2ncn1C[C@H]1CCCCO1 21735161 QMTNXMHBFYVWMV-LLVKDONJSA-N 244.294 1.966 0 50 BDAA COC(=O)c1c(Br)c(C)nn1C 66442617 NWCFXOKZBLZXJD-UHFFFAOYSA-N 233.065 1.278 0 50 BDAA C1CCC(CNCCCN2CCOCC2)CC1 20141517 NWZFEPAYHXWPTG-UHFFFAOYSA-N 240.391 1.879 0 50 BDAA Cc1ccc(/C=C/C(=O)N2CC[C@H](N)C2)cc1 229017191 BVGJUCLXSBTMBQ-YBJDMEARSA-N 230.311 1.568 0 50 BDAA CC[C@@H](C)[C@H](C)NCc1ccc(-c2nn[nH]n2)o1 820863898 WAVMAALVJKTPKA-BDAKNGLRSA-N 249.318 1.984 0 50 BDAA C[C@@H](CCN(C)Cc1ncc[nH]1)N1CCCC1 65417255 KXKVQOTXEDMKCF-LBPRGKRZSA-N 236.363 1.716 0 50 BDAA CC1(C)NN2C(=O)O[C@]3(C)CC[C@H]1[C@@]23C 4143198 WVBJXKMGVCVNFF-AVPPRXQKSA-N 210.277 1.663 0 50 BDAA O=C(O)CC[P@@](=O)(O)[C@@H]1CCCC[C@@H]1O 4837167 CVQXBBSODAEBOP-JGVFFNPUSA-N 236.204 1.035 0 50 BDAA CCNS(=O)(=O)c1cc(C)ccc1Cl 126073813 XPRBIEQXHXUWLC-UHFFFAOYSA-N 233.720 1.947 0 50 BDAA CN(Cc1ccc(Cl)o1)C[C@@H]1COCCO1 216453979 GFBVEUJKRJTTSF-SNVBAGLBSA-N 245.706 1.780 0 50 BDAA Cc1c[nH]cc(C(=O)N[C@H]2CC=CCC2)c1=O 334032148 DFHFIZXKFZDHSW-JTQLQIEISA-N 232.283 1.522 0 50 BDAA CC(=O)N[C@@H]1c2cccc(F)c2O[C@@H]1C 378165959 MHPRGBIRDHLQSL-LDWIPMOCSA-N 209.220 1.784 0 50 BDAA C[C@]1(F)CCCN(C(=O)C2CC(=O)C2)C1 334873584 BKQDQNQSGJYHKB-NSHDSACASA-N 213.252 1.316 0 50 BDAA Cc1csc(CNC(=O)[C@@]2(C)C[C@H]2F)n1 335115987 OMKGAHGWHGQBQC-XCBNKYQSSA-N 228.292 1.816 0 50 BDAA Cc1cncc(C(=O)NC2(C(F)F)CC2)c1 336249728 WKRNOPRQHLDBDS-UHFFFAOYSA-N 226.226 1.918 0 50 BDAA Cc1nc2cc(N)ccc2n1CCCN(C)C 44965587 ZNBZCDIJZUGQNZ-UHFFFAOYSA-N 232.331 1.879 0 50 BDAA Cc1nnc(NCc2ccc3nonc3c2)o1 92047105 AQEYXRAKWDWBJX-UHFFFAOYSA-N 231.215 1.526 0 50 BDAA CC(C)(C)OC(=O)[C@@H](N)[C@H]1CC[C@H](CN)CC1 248163305 MZBQCNOLQJOBNJ-DCAQKATOSA-N 242.363 1.421 0 50 BDAA Cc1cnc([C@@H](C)NC(=O)c2ccncc2F)[nH]1 534665425 IYDHUELJGAAIBP-MRVPVSSYSA-N 248.261 1.743 0 50 BDAA Cc1cnccc1CCNCc1snnc1C 397533790 MZEMPAOWQPVUPT-UHFFFAOYSA-N 248.355 1.882 0 50 BDAA CCn1ccnc1[C@H]1OCCC[C@@H]1C(=O)O 399867290 ZYCAMZDTVLPQME-IUCAKERBSA-N 224.260 1.455 0 50 BDAA Cc1onc(-c2cccn2C)c1C(=O)O 675058110 WCEOYMRDKCIMBE-UHFFFAOYSA-N 206.201 1.687 0 50 BDAA O=C(NCc1ccco1)NCC(F)(F)F 528175 UYPALNGQJICPGL-UHFFFAOYSA-N 222.166 1.641 0 50 BDAA Cc1ccc(C(=O)NCCc2c(C)noc2C)[nH]1 1875288805 DRVDFOSSVZLMFL-UHFFFAOYSA-N 247.298 1.900 0 50 BDAA C=CC(=O)N[C@H]1CN(CC)Cc2ccccc21 1875366675 QYOKXOLGTMHLED-ZDUSSCGKSA-N 230.311 1.865 0 50 BDAA C[C@H]1CN(Cc2ccccn2)CCC1=O 54954690 FCSJQTFEKRPWIV-JTQLQIEISA-N 204.273 1.493 0 50 BDAA in-vitro CN(C[C@H](O)c1cccnc1)c1cnccn1 895935987 NIKJLYRXKHRQRS-NSHDSACASA-N 230.271 1.041 0 50 BDAA CCc1n[nH]c(=NCc2ncc(C)n2C)s1 390629720 KTOQGXMMLHOFSE-UHFFFAOYSA-N 237.332 1.176 0 50 BDAA O=c1[nH]ccc2ncc(Br)cc12 95642691 DSLVZFMKYFFBMX-UHFFFAOYSA-N 225.045 1.686 0 50 BDAA in-vitro Nc1cc(C(=O)O)c(Cl)c(F)c1F 214867138 HYCMZTDWYRDTQL-UHFFFAOYSA-N 207.563 1.899 0 50 BDAA CC/C=C(\C)C(=O)N1CCO[C@@H](CC(=O)O)C1 221082839 KANMQQCCGJCMSM-LLGDCAAFSA-N 241.287 1.045 0 50 BDAA CN(C[Si](C)(C)C)C(=O)c1ccn(C)n1 585127186 SEFAINRUVSBAMU-UHFFFAOYSA-N 225.368 1.370 0 50 BDAA C[C@@H]1CC(C)(C)C[C@@H]1NCc1ncnn1C 193139598 HMXHGGOHCJIEAH-ZJUUUORDSA-N 222.336 1.729 0 50 BDAA CNCc1cccc(NC(=O)C2(O)CCCC2)c1 1857529169 VOMSCTNMLPLHOS-UHFFFAOYSA-N 248.326 1.650 0 50 BDAA CN1CCC(NCCc2ccccc2)CC1 280637 ULQCWUQXLLZVEI-UHFFFAOYSA-N 218.344 1.913 0 50 BDAA in-vitro COC(=O)c1csc2nc(N)sc12 337191 WUQANGDMVZKDMP-UHFFFAOYSA-N 214.271 1.727 0 50 BDAA C[C@@H](O)C(C)(C)NC(=O)CC1CCOCC1 408078917 FYVDQBQNUWFXPR-SECBINFHSA-N 229.320 1.079 0 50 BDAA O=C1NC(=O)[C@](c2ccccc2)(C2CC2)N1 2048664 YNUMJKGENBAOAZ-LBPRGKRZSA-N 216.240 1.131 0 50 BDAA COC(=O)CN1CCOC[C@]1(C)c1ccccc1 328596244 YQUJYFYEJRZUQO-CQSZACIVSA-N 249.310 1.407 0 50 BDAA COC(=O)c1ncc(Br)c(C)n1 238355539 PFLVQEUZWNEUPM-UHFFFAOYSA-N 231.049 1.334 0 50 BDAA CCOC(=O)c1nc(N)oc1Br 16082598 QCEFXSNXPCHIKP-UHFFFAOYSA-N 235.037 1.196 0 50 BDAA in-vitro CN(CC(=O)N1CCC1)c1ccccc1F 264075728 LVLIDOXKFVVHJL-UHFFFAOYSA-N 222.263 1.494 0 50 BDAA O=[S@@](CCO)c1ccc(Cl)cc1 5217540 LEUQGEKAKQAHRJ-GFCCVEGCSA-N 204.678 1.440 0 50 BDAA COC(=O)N1CC(=O)Nc2ccccc21 15859053 GISJEPZLCQMWCF-UHFFFAOYSA-N 206.201 1.212 0 50 BDAA O=C(O)[C@H](CCN1CCOCC1)c1ccccc1 16698179 YXZMZIVJODDPQY-CYBMUJFWSA-N 249.310 1.577 0 50 BDAA Cc1cccc(N2C[C@H](C(=O)O)CC2=O)c1C 35035 OPPJYODZNFUYTP-SNVBAGLBSA-N 233.267 1.741 0 50 BDAA in-vitro CCCCCCN1C[C@@H](C(=O)O)CC1=O 4237847 VHKDTUOUWLJSJT-VIFPVBQESA-N 213.277 1.500 0 50 BDAA in-vitro c1ccc(CCCCN2CCNCC2)cc1 22029050 OHFQSNUBVNIZRV-UHFFFAOYSA-N 218.344 1.915 0 50 BDAA in-vitro Cn1cc(NC/C=C/c2ccccc2)nn1 32533027 OTDLMFWEOYYUEJ-VMPITWQZSA-N 214.272 1.940 0 50 BDAA Cc1cc(NN)nc(-c2ccccc2O)n1 275518 GQTRGNQVUCOOHT-UHFFFAOYSA-N 216.244 1.443 0 50 BDAA CN(C=O)C(=O)Nc1ccc(Cl)cc1 400464 SIAQSJWZRNNRPJ-UHFFFAOYSA-N 212.636 1.960 0 50 BDAA CN1CC(=O)N(c2ccc(Cl)cc2)C1=S 462860 TVKVNZLPWCLCOG-UHFFFAOYSA-N 240.715 1.903 0 50 BDAA COc1cc2c(cc1-c1cnc(O)nc1)OCO2 2356154805 KNICNFNSFIBJDD-UHFFFAOYSA-N 246.222 1.587 0 50 BDAA Cn1cccc1CNCc1ccccn1 4413654 NTKYEWUCKQBMSD-UHFFFAOYSA-N 201.273 1.710 0 50 BDAA Cc1cc2c(SCC(N)=O)ncnc2s1 4488356 YAPNTMIWDQFAOV-UHFFFAOYSA-N 239.325 1.577 0 50 BDAA COc1cccc([C@@H]2CNCCN2C)c1 20268287 MYQFVCUGJCCAJB-LBPRGKRZSA-N 206.289 1.271 0 50 BDAA O=C1c2nccnc2C(=O)N1c1ccc(F)cc1 69202 FIFZLVRQZAEXSS-UHFFFAOYSA-N 243.197 1.416 0 50 BDAA CCOC(=O)/C=C(/C)I 2564778 LTFHTHBCTYXEAD-PLNGDYQASA-N 240.040 1.888 0 50 BDAA CCCCNC(=O)c1cc(F)ccc1N 36882838 ANWCSXOQYJNLHX-UHFFFAOYSA-N 210.252 1.938 0 50 BDAA COc1nccc(CNC(=O)OC(C)(C)C)n1 215768405 JMIFPBLASQBSIA-UHFFFAOYSA-N 239.275 1.510 0 50 BDAA Cc1ncsc1CN1C[C@@H]2CCC[C@H](C1)N2 334606468 NYDFGMFCQRKYJY-PHIMTYICSA-N 237.372 1.778 0 50 BDAA Fc1cnccc1CN1C[C@@H]2C[C@H]1CS2 335154875 KFZAFKXCVOABKJ-UWVGGRQHSA-N 224.304 1.910 0 50 BDAA COC(=O)c1cc(C(F)(F)F)ccn1 34590332 DMCIYNOPRUVFHE-UHFFFAOYSA-N 205.135 1.887 0 50 BDAA CCc1nc(CN2CCSCC[C@@H]2C)n[nH]1 336327409 FIXLIDYWHJQYOZ-VIFPVBQESA-N 240.376 1.695 0 50 BDAA CC(C)c1cc(NCCc2ncc[nH]2)ncn1 139936470 RQIDYANXOOAQHN-UHFFFAOYSA-N 231.303 1.978 0 50 BDAA CNS(=O)(=O)c1cc(OC)c(C)cc1C 41105623 KDFZDZWWAGWJOK-UHFFFAOYSA-N 229.301 1.220 0 50 BDAA CC(C)(C(=O)N1CC=C[C@H]1C(=O)O)n1cccc1 426513773 WNANNCAGZOHPQX-JTQLQIEISA-N 248.282 1.075 0 50 BDAA O=C(O)Cc1c(C(F)(F)F)ccnc1O 238675287 BDNWIIICSFXFHE-UHFFFAOYSA-N 221.134 1.433 0 50 BDAA Cc1ccccc1/C=C/C(=O)N1CCN[C@@H](C)C1 179179222 RUGQYRJXOLOQBX-GWJCSSMESA-N 244.338 1.829 0 50 BDAA COCCC[C@@]1(CO)CCCN(CCOC)C1 91493673 MQSKXBGEWZUCRQ-ZDUSSCGKSA-N 245.363 1.134 0 50 BDAA NC(=O)N[C@H]1CCCOc2cc(F)ccc21 182398058 IWYBGYMIRJHNGF-VIFPVBQESA-N 224.235 1.708 0 50 BDAA CCNC(=O)NCC1(N)CCC(C(C)C)CC1 725254998 NHIRTEWEGWEXHM-UHFFFAOYSA-N 241.379 1.849 0 50 BDAA COC(=O)Cc1sc(-c2ncccn2)nc1C 824155291 XKEGQLAOAIQPKK-UHFFFAOYSA-N 249.295 1.624 0 50 BDAA COC(=O)c1c(O)cnc2ccc(OC)cc12 66331914 UQZXENXVBAKDBY-UHFFFAOYSA-N 233.223 1.736 0 50 BDAA in-vitro C=CC(=O)N1CC2(CCOCC2)C[C@H]1C 952884728 LFOOFZNQVRMQSN-SNVBAGLBSA-N 209.289 1.590 0 50 BDAA CCN(CC)c1cc(C(=O)OC)ccc1N 74937718 ILZMGHGPYNRXCS-UHFFFAOYSA-N 222.288 1.902 0 50 BDAA in-vitro CC(C)N1CCN(Cc2cccnc2)CC1 19448017 WEXBLFUVNVUJEX-UHFFFAOYSA-N 219.332 1.608 0 50 BDAA CC(C)[C@@H](CO)NC(=O)c1onc2ccccc12 1596546824 ODLAWTSRVATPFT-LLVKDONJSA-N 248.282 1.575 0 50 BDAA COCc1cn(Cc2cc(C3CC3)no2)nn1 899732220 CVPGLRITPYFQHM-UHFFFAOYSA-N 234.259 1.338 0 50 BDAA CCc1nnc(SC[C@@H]2CCN(C)C2)[nH]1 191053740 XOXLFHVFPJPWKK-MRVPVSSYSA-N 226.349 1.411 0 50 BDAA CCN(CC)CCCNC(=O)C(C)(C)C 2743622 YIMXTZYDRHQXFY-UHFFFAOYSA-N 214.353 1.881 0 50 BDAA Cn1nc(C2CC2)nc1COc1cncnc1 901703063 HGVSOWCKGLFPAQ-UHFFFAOYSA-N 231.259 1.062 0 50 BDAA Cc1cc2n(n1)CCN(C(=O)c1ccns1)C2 1857683753 MXAWLAXHALVWAU-UHFFFAOYSA-N 248.311 1.304 0 50 BDAA CC(C)[C@H]1C=CCN1C(=O)c1ccno1 1857690678 LCMBDOVNLDYWCE-SECBINFHSA-N 206.245 1.711 0 50 BDAA O=C1CC(C(F)(F)F)(C(F)(F)F)O1 1736524 ACSBMCAYILYABW-UHFFFAOYSA-N 208.057 1.797 0 50 BDAA in-vitro O=C(O)c1cnc(Nc2ccccc2)nc1 19091367 ZPIYMRAJXNMUPE-UHFFFAOYSA-N 215.212 1.918 0 50 BDAA in-vitro Fc1ncccc1I 2384102 WCDCAXVNBOLWNO-UHFFFAOYSA-N 222.988 1.825 0 50 BDAA in-vitro CCNc1ccc(S(C)(=O)=O)cc1F 230840511 UTXGKZQFKXUXRX-UHFFFAOYSA-N 217.265 1.661 0 50 BDAA COC(=O)c1noc(C)c1Br 34928923 JNKCVGKAKCWGIU-UHFFFAOYSA-N 220.022 1.532 0 50 BDAA in-vitro O=S(=O)(NC1CC1)c1ccc(F)c(F)c1 5699823 NLFFYOJXFSKEDN-UHFFFAOYSA-N 233.239 1.406 0 50 BDAA O=C(O)Cc1ccc([S@](=O)C2CC2)cc1 166582860 SLBVFDSGLFSPGD-OAHLLOKOSA-N 224.281 1.584 0 50 BDAA CCc1c(C)nc(N)nc1N1CCCC1 448934 FPFBRHAVBCYLRI-UHFFFAOYSA-N 206.293 1.530 0 50 BDAA in-vitro C[C@@](O)(C(=O)O)c1ccc(Cl)cc1 2547706 CUDDZZCNPJYPBF-VIFPVBQESA-N 200.621 1.632 0 50 BDAA in-vitro Cc1n[nH]cc1C(=O)N[C@@H](C)C(C)(F)F 335658460 UUGJYUXHHZQSPL-LURJTMIESA-N 217.219 1.492 0 50 BDAA Cc1cc(N(C)Cc2ccncc2C)nc(N)n1 91380940 NUUXWUDMEQZUST-UHFFFAOYSA-N 243.314 1.707 0 50 BDAA Cn1cc(C[C@H](N)C(=O)O)c2ccccc21 39101 ZADWXFSZEAPBJS-JTQLQIEISA-N 218.256 1.133 0 50 BDAA biogenic,in-vivo Cn1nnnc1NCc1cccc(Cl)c1 360566 LHGUEZNOCBIYDO-UHFFFAOYSA-N 223.667 1.476 0 50 BDAA COc1ccc(OCc2nnco2)cc1 516599 PDAUDZVLZVFBOR-UHFFFAOYSA-N 206.201 1.657 0 50 BDAA Cn1nccc1C(=O)Nc1ccc(F)cc1F 1429182 IHVMTGWVPFOMFY-UHFFFAOYSA-N 237.209 1.951 0 50 BDAA in-vitro O=c1[nH]nc(-c2ccc(Br)cc2)[nH]1 2490407 CFRHDMJAUMODNV-UHFFFAOYSA-N 240.060 1.528 0 50 BDAA Cc1ccc([C@H]2NCCc3[nH]cnc32)cc1 4637218 SVKCSYVDFSFJPN-GFCCVEGCSA-N 213.284 1.953 0 50 BDAA Cc1ccc(C(=O)Nn2cnnc2)s1 4777407 NMWLQDXWAIDSCO-UHFFFAOYSA-N 208.246 1.032 0 50 BDAA O=C1NCCCc2[nH]c(CCc3ccco3)nc21 65406888 SCLMMZXAKIDNGG-UHFFFAOYSA-N 245.282 1.464 0 50 BDAA COc1cc([C@H]2OC[C@@H](C)O2)ccc1O 6031286 RFGCVZIIIHRESZ-HQJQHLMTSA-N 210.229 1.835 0 50 BDAA endogenous,in-man CO[C@@H]1CCN(Cc2ccc(CC(=O)O)cc2)C1 300085155 AGXAVVZUVCYBTB-CYBMUJFWSA-N 249.310 1.534 0 50 BDAA CC(=O)[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C 34586986 OBEQVSYPZVGBHL-SECBINFHSA-N 243.303 1.947 0 50 BDAA C[C@H]1[C@H](c2ccccc2)OC(=O)C(=O)N1C 39260993 APLZFAOVXIKLKF-WCBMZHEXSA-N 219.240 1.131 0 50 BDAA O=C(O)c1csc(CC2CCNCC2)n1 258031712 KAILVSATVWKCJE-UHFFFAOYSA-N 226.301 1.383 0 50 BDAA CC(C)(C)ONC(=O)c1cccnc1S 156028700 SDPJNFKMXJNRGY-UHFFFAOYSA-N 226.301 1.830 0 50 BDAA C[C@H](F)CCNC(=O)N1CCSCC1 334404129 IOAJFKWSOKIZPZ-QMMMGPOBSA-N 220.313 1.493 0 50 BDAA Cc1nnc(S[C@@H]2COC(=O)C2)s1 36646343 SJSNVZHGCNGOLB-YFKPBYRVSA-N 216.287 1.254 0 50 BDAA CO[C@@H]1CCN(C(=O)Nc2nccs2)C1 335855536 IJPKPQIYYYVQCH-SSDOTTSWSA-N 227.289 1.396 0 50 BDAA CCCOC[C@H](C)OC[C@@H](C)OC[C@@H](C)O 32166534 JKEHLQXXZMANPK-GRYCIOLGSA-N 234.336 1.604 0 50 BDAA CNS(=O)(=O)c1ccc(Cl)c(C)c1 41105641 AHVAJUFYDKIYFI-UHFFFAOYSA-N 219.693 1.557 0 50 BDAA O=c1ccc(I)c(F)[nH]1 85221921 OSOZRTIYHZBEGL-UHFFFAOYSA-N 238.987 1.119 0 50 BDAA O=C(Cc1ccc(Cl)cc1)NC/C=C/CO 617694235 UIBBKGOGKQRMKB-OWOJBTEDSA-N 239.702 1.547 0 50 BDAA CCCn1ccnc1CN1C[C@@H]2CC[C@H]1CNC2 97759433 QEHSIIKPTXFNOU-OLZOCXBDSA-N 248.374 1.477 0 50 BDAA C[C@]1(F)CCCN(Cc2cccnc2N)C1 295044677 AEJJYUFMSKTCJZ-LBPRGKRZSA-N 223.295 1.988 0 50 BDAA CC(C)c1occc1C(=O)N[C@@H](C)C(=O)O 263193014 TVTCARMMRSBLLD-ZETCQYMHSA-N 225.244 1.606 0 50 BDAA CNC(=O)C(=O)c1c[nH]c2cc(F)ccc12 584880064 WSNOSYFWABTRLZ-UHFFFAOYSA-N 220.203 1.236 0 50 BDAA COc1ccc2c(c1)C[C@H]([C@@H](C)N)CO2 675063918 UARWTXFHULRJFZ-SCZZXKLOSA-N 207.273 1.594 0 50 BDAA CSCc1n[nH]c(CN[C@@H](C)CC2CC2)n1 886753488 LYRBOKMYCBWLKL-QMMMGPOBSA-N 240.376 1.946 0 50 BDAA C=CC(=O)NCC[C@H]1CCC(C)(C)CO1 1335323022 AIOFWFCLBAGLKT-SNVBAGLBSA-N 211.305 1.884 0 50 BDAA Cc1cnc(O)nc1NC(=O)c1ccccc1 96347086 FMKLITBCOZWOEX-UHFFFAOYSA-N 229.239 1.743 0 50 BDAA in-vitro CC(C)(O)CNC(=O)C1(C2CC2)CCOCC1 170081109 SPAFAHCWJNZVDX-UHFFFAOYSA-N 241.331 1.080 0 50 BDAA CC[C@H](C)NC(=O)C(F)C(=O)N[C@@H](C)CC 585089448 NGNNTGXZMSSZAT-YUMQZZPRSA-N 232.299 1.154 0 50 BDAA CCn1cc(NC(=O)[C@H]2CCCO[C@@H]2C)cn1 188600429 PSALKZFAZUHIOS-KOLCDFICSA-N 237.303 1.657 0 50 BDAA CCn1c(C)nnc1CN1CC(C(F)(F)F)C1 571005598 QKXRVMQDYKWINQ-UHFFFAOYSA-N 248.252 1.601 0 50 BDAA CCN1C[C@@H](Nc2ncccn2)C(C)(C)C1 722302650 SWKPTRYLBURLOM-SNVBAGLBSA-N 220.320 1.619 0 50 BDAA Cn1c(/C=C/C(=O)O)nc2ccccc21 53765 MFJCQRHGLKEFEG-VOTSOKGWSA-N 202.213 1.671 0 50 BDAA CC(C)[C@@H]1C=CCN1C(=O)c1ccn(C)c(=O)c1 1857693498 ZLCITEJBHGZCRO-LBPRGKRZSA-N 246.310 1.422 0 50 BDAA COc1cc(-c2nccn2[C@H]2CCOC2)ccn1 1857732254 IYWDYMSEOSZAGY-NSHDSACASA-N 245.282 1.915 0 50 BDAA CCc1ccccc1N1C(=O)C=CC1=O 89409 GZNWHPFWQMQXII-UHFFFAOYSA-N 201.225 1.678 0 50 BDAA in-vitro CC(=O)CC(=O)NCc1ccc(Cl)cc1 564105 LWNOHVIQOGIHFD-UHFFFAOYSA-N 225.675 1.935 0 50 BDAA in-vitro Cc1ccc(S(=O)(=O)O)cc1Cl 1669673 UPMIEBBZKWZYEZ-UHFFFAOYSA-N 206.650 1.895 0 50 BDAA in-vitro CCc1nnc(NC(=O)[C@@]2(C)C[C@H]2F)s1 335091979 KLSDDTJIAAZWOA-ANLVUFKYSA-N 229.280 1.787 0 50 BDAA C[C@H]1CCCN(C(=O)c2ccc(CO)cn2)C1 1615586458 NDAVAMGUFDINSK-JTQLQIEISA-N 234.299 1.446 0 50 BDAA CNC(=O)[C@H](C)NC(=O)C[C@H]1C[C@H]2CC[C@H]1C2 355954355 HIEHDPXICMUDME-XWLWVQCSSA-N 238.331 1.063 0 50 BDAA CCNC(=O)c1cccc(NC(=O)C2CC2)c1 13624124 NYVPDMKEJQJODZ-UHFFFAOYSA-N 232.283 1.785 0 50 BDAA C[C@H](C(=O)N1C[C@@H](C)N[C@H](C)C1)c1cccnc1 153395492 KNJLQMMFNWMUBW-UTUOFQBUSA-N 247.342 1.394 0 50 BDAA CSc1ncc2ncnc(Cl)c2n1 34527147 YBAUXEUJXJTKCH-UHFFFAOYSA-N 212.665 1.795 0 50 BDAA in-vitro COc1ccc2[nH]c3c(=O)[nH]cnc3c2c1 5092144 YYCAQAOZVMBSNP-UHFFFAOYSA-N 215.212 1.413 0 50 BDAA CCc1cc(=O)oc2cc(O)cc(O)c12 5908522 YSXZYOIJQXZLGI-UHFFFAOYSA-N 206.197 1.767 0 50 BDAA CCc1nnc(NC(=O)C2CCC2)s1 12407767 FAGXBZPKPLLGSK-UHFFFAOYSA-N 211.290 1.839 0 50 BDAA O=C(COc1ccc(F)cc1F)NC1CC1 13329229 OHRZUMOBEXRHLG-UHFFFAOYSA-N 227.210 1.622 0 50 BDAA NCC1CCN(CCc2ccncc2)CC1 15781968 YHZKEGRGKHWNQJ-UHFFFAOYSA-N 219.332 1.295 0 50 BDAA COCc1nnc(S)n1C1CCCC1 16649692 AEVMHJMABATWTI-UHFFFAOYSA-N 213.306 1.828 0 50 BDAA c1cn([C@@H]2CCOC2)c(-c2cnsc2)n1 1857711810 NAQMRKMKLRWNDY-SECBINFHSA-N 221.285 1.968 0 50 BDAA CC[C@@H](O)CSc1nnc(C)n1C1CC1 225418293 AXNXQIABBQEMDC-SECBINFHSA-N 227.333 1.784 0 50 BDAA NC[C@@H]1CCN(CCc2ccccc2)C1 2884187 FJHBXXSVOVHAEM-ZDUSSCGKSA-N 204.317 1.510 0 50 BDAA in-vitro CN1C[C@@H]2CNC[C@@H]2[C@H]1c1ccccc1 238853798 LEIAGDQCKRSLTQ-RWMBFGLXSA-N 202.301 1.509 0 50 BDAA in-vitro CC[C@H](N)C(=O)N1CCC[C@H]1CC(C)C 153667214 NBUQCVVAKZMJAR-QWRGUYRKSA-N 212.337 1.761 0 50 BDAA C[C@H]1CCN(CC2CC(F)(F)C2)[C@H]1CO 334579023 NIDJZPNUIOLXPR-WPRPVWTQSA-N 219.275 1.734 0 50 BDAA Cc1n[nH]cc1C(=O)N[C@H]1CCCC[C@@H]1F 722653822 QSSTVUJFQMEIGN-UWVGGRQHSA-N 225.267 1.729 0 50 BDAA Cc1[nH]c2cc(C(=O)O)ccc2c1CC(=O)O 4770572 MUWONNARKADONK-UHFFFAOYSA-N 233.223 1.802 0 50 BDAA C/C=C/C=C/CC[C@H](O)C[C@@H](O)CCO 2332922380 XFNZCKZYQINCFG-XMSXHTJVSA-N 214.305 1.393 0 50 BDAA O=C(Nc1ccc2[nH]nnc2c1)[C@@H]1[C@H]2CCC[C@H]21 246067305 XGKNHPWGPJVWIW-GDGBQDQQSA-N 242.282 1.943 0 50 BDAA CC(C)[C@H]1CCC(=O)C[C@@H]1OCC(=O)O 392920 PPPCNBYRWDHKNV-ZJUUUORDSA-N 214.261 1.481 0 50 BDAA Cc1nn(-c2ccccc2)c(C)c1CO 3407834 JMWWSNPRAOYPSF-UHFFFAOYSA-N 202.257 1.981 0 50 BDAA in-vitro CS(=O)(=O)Cc1cc(F)cc(F)c1 4290601 DYGCNLVHBDOEOE-UHFFFAOYSA-N 206.213 1.509 0 50 BDAA COc1ccc(Oc2nc(C)cc(OC)n2)nn1 4949448 NGPWUCMKYRMJMX-UHFFFAOYSA-N 248.242 1.385 0 50 BDAA O=C(/C=C/c1ccccc1Cl)Nc1nnn[nH]1 6557512 XCDFLSSKYITPNR-AATRIKPKSA-N 249.661 1.505 0 50 BDAA c1ccc(CCNC[C@@H]2CCCO2)cc1 10474506 LUZQCJHLCYLRII-ZDUSSCGKSA-N 205.301 1.998 0 50 BDAA CCOc1ccccc1Nc1nncc(O)n1 8997650 KBOBEIDXLZAKAY-UHFFFAOYSA-N 232.243 1.720 0 50 BDAA CN(C)[C@@H]1C=CC[C@@H]2[C@@H]1S(=O)(=O)C2(C)C 101093873 BEQUQTVFBHNPGH-BBBLOLIVSA-N 229.345 1.068 0 50 BDAA NCCN1CCC[C@H](c2ccccc2)C1 22935998 LDLWTHMIKGPNCU-ZDUSSCGKSA-N 204.317 1.825 0 50 BDAA FC(F)(F)[C@@H]1CC[C@@H]([C@H]2CCCNC2)CN1 309327506 SJXIBZJDOXHFOZ-AEJSXWLSSA-N 236.281 1.917 0 50 BDAA COCc1c(-c2nc(C3CC3)n[nH]2)noc1C 65423259 PPGOAOULKSKKDZ-UHFFFAOYSA-N 234.259 1.792 0 50 BDAA OCCN1CCc2onc(-c3ccccc3)c2C1 67817042 HCWIMMTUYNSSKW-UHFFFAOYSA-N 244.294 1.692 0 50 BDAA COC(=O)CNC(=O)c1sc(Cl)nc1C 218539939 RHWRITPOAHDMQZ-UHFFFAOYSA-N 248.691 1.008 0 50 BDAA CC(C)COCCNC(=O)CC1CCNCC1 156882668 ZQAMMJSFBOFUIN-UHFFFAOYSA-N 242.363 1.165 0 50 BDAA CCC1CN(C(=O)c2ncc(F)cc2F)C1 335111035 RQGHZELOKYWPRT-UHFFFAOYSA-N 226.226 1.842 0 50 BDAA CCn1cc(CN(C)CCc2ccccn2)cn1 72981453 OAEVRBSSOFVNDY-UHFFFAOYSA-N 244.342 1.973 0 50 BDAA CCOC(=O)c1cn2cc(O)c(C)cc2n1 45027501 SQKPHSKWBNEDHM-UHFFFAOYSA-N 220.228 1.525 0 50 BDAA Cc1ccccc1[C@H]1C[C@H]1C(=O)NCC(=O)O 237682902 MZJJRBCLBRGHRX-GHMZBOCLSA-N 233.267 1.299 0 50 BDAA C[C@]1(C(=O)N2CC(OC(F)F)C2)CCCOC1 335776229 RNKJJIAJGMYPPI-NSHDSACASA-N 249.257 1.253 0 50 BDAA c1cnc(NCCCO[C@H]2CCOC2)cn1 268104159 BCZHKGMCLZUDKN-JTQLQIEISA-N 223.276 1.084 0 50 BDAA CCOC(=O)[C@H]1CC[C@H](C(=O)O)CC1 248266290 FAFFYFMLKGDSEQ-ZKCHVHJHSA-N 200.234 1.441 0 50 BDAA Cc1cc2c(cc1CN1CC[C@H]1C(=O)O)OCO2 244718998 LUUGWUBKSQWIKW-JTQLQIEISA-N 249.266 1.383 0 50 BDAA CC(C)(C)OC(=O)N[C@@H]1C[C@H]2CNC[C@H]21 252448646 ZBCUZTCLSWQWPS-DJLDLDEBSA-N 212.293 1.119 0 50 BDAA Cc1cc(-c2c(C)nn(CC(N)=O)c2C)ccn1 534588181 OOUFLYSUJWHATM-UHFFFAOYSA-N 244.298 1.356 0 50 BDAA COC(=O)[C@@H]1C[C@H](N)CCC12CCCC2 725360344 SKBNSAKGJBVALW-ZJUUUORDSA-N 211.305 1.847 0 50 BDAA O=c1ncc(-c2ccc(F)cc2F)c[nH]1 65344591 LBILLOXOJXFZKM-UHFFFAOYSA-N 208.167 1.715 0 50 BDAA in-vitro O=C(N1CCc2c[nH]nc2C1)[C@]12CCCC[C@H]1C2 866897831 JRPKHSDLMRMQBC-FZMZJTMJSA-N 245.326 1.875 0 50 BDAA CCC[C@H]1CCCCN1C(=O)[C@H](C)C(=O)O 165647279 GIXVRHJKLQWEFI-UWVGGRQHSA-N 227.304 1.888 0 50 BDAA O=C(NOC1CCC1)[C@@H]1[C@H]2CCCO[C@H]21 1337300779 KLUHXZGLVZUORP-OPRDCNLKSA-N 211.261 1.012 0 50 BDAA NC(=O)c1ccc(Br)c(F)c1 49375920 VKCJLZDBTNZHSV-UHFFFAOYSA-N 218.025 1.687 0 50 BDAA in-vitro CO[C@H](C)C1=NN(c2cc(C)ccn2)C(=O)C1 899350511 ZZRXDRLQZPJHKI-SECBINFHSA-N 233.271 1.518 0 50 BDAA C[C@H]1C[C@H](O)CCN1C(=O)OC(C)(C)C 39109651 RCXJVQLRZJXWNM-DTWKUNHWSA-N 215.293 1.767 0 50 BDAA in-vitro C=CC(=O)N1C[C@@H]2C[C@H]3C[C@H]2[C@H]1[C@@H]3OC 306867769 QAJSODZKDUSVSK-DDLVRULKSA-N 207.273 1.054 0 50 BDAA C[C@H]1Cc2nnc(CCc3ccccc3O)n2C1 1857686257 NPFNSGMCWMFCAL-JTQLQIEISA-N 243.310 1.961 0 50 BDAA COc1ccc(-c2cnc3c(c2)CCN3C)nn1 1875249307 RDZAPAKEJLEQJR-UHFFFAOYSA-N 242.282 1.540 0 50 BDAA COC(=O)CCC(=O)c1ccc(F)cc1 390416 WVLOAJPINXKMAW-UHFFFAOYSA-N 210.204 1.962 0 50 BDAA in-vitro C[C@@H]1NC(=O)N(Cc2ccncc2)C(=O)[C@@H]1C 1615545847 KLFVQKUKXYMAQF-BDAKNGLRSA-N 233.271 1.158 0 50 BDAA CCCCNC(=O)N1CCN2C[C@@H](F)C[C@H]2C1 1616036268 SAVGLWFVFJRANF-QWRGUYRKSA-N 243.326 1.224 0 50 BDAA N[C@]1(c2ccc(Br)cc2)C[C@@H](O)C1 116653390 BRHRYGHDIMFVQX-AOOOYVTPSA-N 242.116 1.758 0 50 BDAA in-vitro C[C@H]1Oc2cc(F)ccc2[C@@H]1NC(N)=O 334205575 XZEBTOUABAMIQD-MLUIRONXSA-N 210.208 1.316 0 50 BDAA Cc1cc(NC(=O)NC[C@@H]2CCS2)on1 1875270048 WYKJFKVBZHIKBN-ZETCQYMHSA-N 227.289 1.610 0 50 BDAA Cn1ccnc1-c1ccccc1C(=O)O 15635566 WWLQWPGPXBFVTN-UHFFFAOYSA-N 202.213 1.785 0 50 BDAA in-vitro CCNC(=O)[C@H]1CC[C@@](C)(C(=O)O)C1(C)C 19094376 KUBXPGRPHGZSAH-PELKAZGASA-N 227.304 1.650 0 50 BDAA in-vitro CC(C)(C)OC(=O)N[C@@H]1CCNCC1(C)C 34371237 UPXRTDGIBOVLGV-SECBINFHSA-N 228.336 1.899 0 50 BDAA in-vitro Clc1cc(N2CCOCC2)nc(Cl)n1 35635966 QGGYMWHOBGSQCF-UHFFFAOYSA-N 234.086 1.620 0 50 BDAA in-vitro C[C@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1 34781539 NUZXPHIQZUYMOR-IUCAKERBSA-N 214.309 1.604 0 50 BDAA in-vitro Nc1cc(S(=O)(=O)O)c2ccccc2c1N 5939880 VZYOWBULYLPMGR-UHFFFAOYSA-N 238.268 1.251 0 50 BDAA COc1ccc(C(=O)SCC(=O)O)cc1 13944147 OHTVEHDAPOAVIB-UHFFFAOYSA-N 226.253 1.653 0 50 BDAA C[C@@H]1CC(=O)Nc2ccccc2N1C=O 268896 PJDQQYIQVKQXGG-MRVPVSSYSA-N 204.229 1.380 0 50 BDAA in-vitro CC1(C)Oc2cc3oc(=O)ccc3cc2C[C@H]1O 898283 BGXFQDFSVDZUIW-GFCCVEGCSA-N 246.262 1.867 0 50 BDAA endogenous,in-man COc1ccc(CN2CCNCC2)cc1 19555423 MGLUVVBFISROAH-UHFFFAOYSA-N 206.289 1.100 0 50 BDAA in-vitro Cc1ccc(C(=O)O)cc1S(C)(=O)=O 20263253 IYIOTRUPYRIVLP-UHFFFAOYSA-N 214.242 1.097 0 50 BDAA in-vitro COc1ccccc1CN(C)S(C)(=O)=O 20106162 YIAAUPSQDGOYLV-UHFFFAOYSA-N 229.301 1.087 0 50 BDAA Fc1ccc(CN2CCOCC2)cc1F 23281787 WORHOHAZPZLXKG-UHFFFAOYSA-N 213.227 1.797 0 50 BDAA COc1ccnc(N2CCC[C@H](CO)CC2)n1 293978837 IHJTVHMSUXICMG-JTQLQIEISA-N 237.303 1.084 0 50 BDAA Cc1nnc(NC[C@H](C(C)C)N(C)C)s1 308889893 XGINOLGNUSUACK-SECBINFHSA-N 228.365 1.845 0 50 BDAA CC(=O)N1C(=O)C(C)(C)c2ccccc21 393053 WSBBBRWBBKHEFG-UHFFFAOYSA-N 203.241 1.857 0 50 BDAA CCCCC[C@H](NCCC)[C@H](O)CO 2023247 SBFBOWJLXWGTNQ-WDEREUQCSA-N 203.326 1.288 0 50 BDAA OCCNC(=S)Nc1ccc(F)cc1 2784565 FHOSFKLVCXFTBV-UHFFFAOYSA-N 214.265 1.104 0 50 BDAA O=C1N=C2C=CC=CN2C(=O)[C@@H]1c1ccccc1 3086176 SAGNZOWBDHLCJD-GFCCVEGCSA-N 238.246 1.621 0 50 BDAA Cc1cc(NC(=O)NC(=O)c2ccccc2)no1 4251564 MFKWZQROVDQDCZ-UHFFFAOYSA-N 245.238 1.945 0 50 BDAA O=C(NC1(C(=O)O)CCCC1)[C@H]1CCCCO1 50959249 FXQIKRCHIZZWHT-SECBINFHSA-N 241.287 1.069 0 50 BDAA CCc1ccc(CN(CC)C[C@H](O)CO)cc1 55227968 YYAHQCOFBZONLV-AWEZNQCLSA-N 237.343 1.424 0 50 BDAA Cc1cc(Br)cc(=O)n1C 114166203 FRPJHULUIYGIFS-UHFFFAOYSA-N 202.051 1.456 0 50 BDAA in-vitro Cc1cnn(-c2ccc(-n3cnnc3)nc2)c1 65372044 NZJKTZJMKKKRJG-UHFFFAOYSA-N 226.243 1.156 0 50 BDAA Cc1ccc(N2C(=O)C=CC2=O)c(F)c1 20357149 MFKSVTITEWJBHH-UHFFFAOYSA-N 205.188 1.564 0 50 BDAA CC[C@H](C)[C@H](OC)C(=O)Nc1nncn1CC 330643653 RWDLLXSGYXTPPT-IUCAKERBSA-N 240.307 1.298 0 50 BDAA COCOc1ccc([C@H]2C[C@H]2C(=O)O)cc1 217961933 HTLUMLRGVMFBCN-GHMZBOCLSA-N 222.240 1.857 0 50 BDAA COC(=O)[C@H](N)C(F)(F)c1ccccc1 38235961 MXOGWEOPPLIUCC-QMMMGPOBSA-N 215.199 1.279 0 50 BDAA C[C@H]1CC[C@@H](NC(=O)c2ccncc2O)C1 129292859 TXXRKSJGRIXVBM-DTWKUNHWSA-N 220.272 1.706 0 50 BDAA CN(CC(F)(F)F)C(=O)[C@H]1CCSC1 336415072 DVSSOLRULQRQQB-LURJTMIESA-N 227.251 1.760 0 50 BDAA CCN1CCCC[C@H]1CNCc1cnc(C)nc1 344340147 KZBJJFCSMVTZMT-AWEZNQCLSA-N 248.374 1.749 0 50 BDAA C[C@@H](C[S@@](C)=O)NC(=O)Cc1ccccc1 182751233 OQUXDLTVSUSCLB-MGPLVRAMSA-N 239.340 1.112 0 50 BDAA O=C(CCc1ccccc1C(=O)O)NC1CC1 262052914 AMKZFQJDFJTANS-UHFFFAOYSA-N 233.267 1.596 0 50 BDAA NCCOc1cccc(OCC(F)(F)F)c1 575444444 QWNVNLJOBJVQTN-UHFFFAOYSA-N 235.205 1.965 0 50 BDAA CCCOc1ccc(-c2ncnn2CCO)cc1 822982569 GYUIAGXQRKRNKF-UHFFFAOYSA-N 247.298 1.726 0 50 BDAA CCN1CCN(C(=O)c2cncnc2)CC1(C)C 584886487 VQVHUDNBQUHITQ-UHFFFAOYSA-N 248.330 1.033 0 50 BDAA Cc1cc2oc(=O)sc2c(C)c1NC(N)=O 585152489 PIVWEQIPOJYXNI-UHFFFAOYSA-N 238.268 1.962 0 50 BDAA Cc1cc2c[nH]nc2cc1[C@H]1C[C@H](N)CCN1 757213957 SCBPHCALGLUTMS-ZWNOBZJWSA-N 230.315 1.623 0 50 BDAA CC1(C)CCC(CCS(N)(=O)=O)CC1 1875391472 CYEWKDSJJWQDSI-UHFFFAOYSA-N 219.350 1.881 0 50 BDAA CC(C)c1cccc([C@@H](N)C2(O)CNC2)c1 958528424 ROUNYVZGSWNHHB-GFCCVEGCSA-N 220.316 1.144 0 50 BDAA Cn1ncc2c(Br)ncnc21 37239139 PJEJZRCZVOPFOD-UHFFFAOYSA-N 213.038 1.126 0 50 BDAA in-vitro CCOC(=O)C1(NC(=O)OC(C)(C)C)CC1 38417715 VBXFYABGAOGXRS-UHFFFAOYSA-N 229.276 1.607 0 50 BDAA in-vitro CC(C)(C)OC(=O)NC[C@@H]1C[C@H]1C(=O)O 38917357 ZVABYODYESELSO-NKWVEPMBSA-N 215.249 1.232 0 50 BDAA in-vitro CCN(C(=O)C1CC=CC1)[C@H](C)C(=O)O 663123520 CIFQAFUXSAPUPG-MRVPVSSYSA-N 211.261 1.274 0 50 BDAA Cc1ccc2c(c1)NC(=O)[C@H]2CC(=O)O 100142313 KKDSTULRLHTHJN-QMMMGPOBSA-N 205.213 1.505 0 50 BDAA in-vitro Nc1nc(-c2ccc(F)cc2)cc(=O)[nH]1 1512218 MZAUUOFDWADEPI-UHFFFAOYSA-N 205.192 1.158 0 50 BDAA in-vitro COc1ccc(OC)c2sc(N)nc12 2455746 GVDOKYBXIQWKJG-UHFFFAOYSA-N 210.258 1.896 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1C[C@H]2C[C@H](O)C[C@H]2C1 114815618 DIDQRACXWWEPDZ-MYJAWHEDSA-N 227.304 1.624 0 50 BDAA in-vitro CC(C)N1[C@H](C)C[C@H](O)N1C(=O)c1ccncc1 5018306 YGTCNWBXWNVMEJ-PWSUYJOCSA-N 249.314 1.260 0 50 BDAA C[C@@H](O)CN(Cc1ccccc1)C[C@@H](C)O 12383475 NPMGKAJEKWZCIO-VXGBXAGGSA-N 223.316 1.250 0 50 BDAA NS(=O)(=O)Cc1ccc(Cl)cc1 14291421 FFGCRXVYUSRRQO-UHFFFAOYSA-N 205.666 1.129 0 50 BDAA CCOC(=O)c1nc(CN)sc1C 164284514 DDPIYGHOSBBGIK-UHFFFAOYSA-N 200.263 1.087 0 50 BDAA CN(C)C1CCN(c2ncccc2F)CC1 169725334 BJIHBZYFHSJTBK-UHFFFAOYSA-N 223.295 1.751 0 50 BDAA N[C@H](CO)c1cc(Cl)cc(Cl)c1 4284375 LRORZXIRKBZZAG-MRVPVSSYSA-N 206.072 1.986 0 50 BDAA in-vitro Cc1cc(C)c(N2CC(=O)NCC2=O)c(C)c1 4866214 FJNUAPPAQWLYFS-UHFFFAOYSA-N 232.283 1.075 0 50 BDAA C[C@H](C(=O)O)N1CCCc2ccccc21 11851971 VLGXALUOFZHZQH-SECBINFHSA-N 205.257 1.912 0 50 BDAA in-vitro Cc1ccc(I)nc1 36373246 XOODLNRDHSTOQJ-UHFFFAOYSA-N 219.025 1.995 0 50 BDAA in-vitro C=CC(=O)N[C@H](c1nnc2ccccn12)C(C)C 848979376 VCCVMCRZJBZXFW-LBPRGKRZSA-N 244.298 1.729 0 50 BDAA CNc1ccc2nnc(-c3ccsc3)n2n1 225577630 UEACCUYYTXJZGI-UHFFFAOYSA-N 231.284 1.895 0 50 BDAA CN1C[C@H](N[C@H]2CCCC23CCC3)CCC1=O 334758381 VGUFKMOKHKCAIV-NEPJUHHUSA-N 236.359 1.920 0 50 BDAA O=C(N1CCC1)N1CCC[C@H](c2ncno2)C1 2325782660 RWGNFNPTRYSVFN-VIFPVBQESA-N 236.275 1.075 0 50 BDAA CC1=CC(C)(C)[C@@H](C(=O)O)[C@@H](C(=O)O)C1 54321 FXRAOARZHSCPPN-JGVFFNPUSA-N 212.245 1.764 0 50 BDAA O=C(Nc1ccnc(O)n1)c1ccccc1 140365 XBDUZBHKKUFFRH-UHFFFAOYSA-N 215.212 1.435 0 50 BDAA biogenic,in-vitro COC(=O)[C@@H]1CC(=O)N(c2ccccc2C)C1 291413 DEFYQKCHHSKWKU-SNVBAGLBSA-N 233.267 1.521 0 50 BDAA CCOC(=O)C(=O)Nc1cc(F)cc(F)c1 4814510 GRFKDNXCJUSRTA-UHFFFAOYSA-N 229.182 1.466 0 50 BDAA O=C(Nc1ccncc1)c1cc(C2CC2)n[nH]1 20915249 OQFWXTIKOUOESN-UHFFFAOYSA-N 228.255 1.934 0 50 BDAA CC[C@@H](Oc1ccc(F)cc1)C(=O)NC 20107981 BJXFFLIHCFUCEO-SNVBAGLBSA-N 211.236 1.729 0 50 BDAA C[C@@H]1C[C@H](N2CCC[C@H]2Cn2cccn2)C(=O)O1 247823295 HXAJJVMUWJJXTO-WOPDTQHZSA-N 249.314 1.052 0 50 BDAA OCc1cc(O)cc(Br)c1 113297922 UUQASJNBXHBOSN-UHFFFAOYSA-N 203.035 1.647 0 50 BDAA O=C1CNC(=S)N1c1ccc(F)cc1 2534810 ZAWHJJRQOXPNFU-UHFFFAOYSA-N 210.233 1.047 0 50 BDAA OC1(c2nc(-c3cnccn3)no2)CCCCC1 125681707 ZJSDCUQGKIQQQL-UHFFFAOYSA-N 246.270 1.678 0 50 BDAA C[C@@H](NC(=O)[C@@H](C)n1ccnc1)c1cnn(C)c1 32541646 SITFHXJFFRQTFF-NXEZZACHSA-N 247.302 1.055 0 50 BDAA O=C(O)c1ccc(CNCC[C@H]2CCOC2)cc1 236469523 GDIOKEKTZSKBCI-LBPRGKRZSA-N 249.310 1.901 0 50 BDAA CCS[C@@H]1CC[C@H](N(C)C(=O)CCCN)C1 236882182 BHIQIJVMILVXAA-WDEREUQCSA-N 244.404 1.858 0 50 BDAA CON(C)C(=O)c1cc(-c2ccccc2)n[nH]1 32779832 VTZKFTJWNVINQB-UHFFFAOYSA-N 231.255 1.710 0 50 BDAA CN(CC(F)(F)F)C(=O)[C@H]1CCCS1 334212535 RQKFIIWPWBUCCO-ZCFIWIBFSA-N 227.251 1.903 0 50 BDAA O=C(CC1(O)CCC1)Nc1cncc(F)c1 334810609 LIKYVNARKUFQNJ-UHFFFAOYSA-N 224.235 1.464 0 50 BDAA Cc1ccc(NC(=O)N2CC[C@](C)(O)C2)cc1 175438550 MQHTTWYISFOPEU-ZDUSSCGKSA-N 234.299 1.984 0 50 BDAA CSc1ccccc1N1C(=O)CNC[C@H]1C 82170033 CIBPHZRWWNPXIK-SECBINFHSA-N 236.340 1.733 0 50 BDAA c1cn(CC2CC2)c([C@H]2CCCNC2)n1 96032239 YBJCYZMJTCHDPI-NSHDSACASA-N 205.305 1.760 0 50 BDAA C[C@H](C(=O)O)C1CCC2(CC1)OCCO2 235076748 VWMSZNLQLZLFGM-QMMMGPOBSA-N 214.261 1.640 0 50 BDAA CNc1ccc2c(CCN)cc(=O)oc2c1 254286815 XXAVEPYKEYQYMJ-UHFFFAOYSA-N 218.256 1.336 0 50 BDAA in-vitro CCc1ccc(C(=O)NC(C)(C)CN(C)C)[nH]1 534673616 YGIRCUGDEBNGSZ-UHFFFAOYSA-N 237.347 1.647 0 50 BDAA CCCC(=O)NCc1ncc2c(n1)CCC2 909650866 KAMMPAOWGAGXPL-UHFFFAOYSA-N 219.288 1.382 0 50 BDAA CC(C)(C)OC(=O)N(CC(=O)O)C1CC1 37473712 VPTQREPNFSXDEM-UHFFFAOYSA-N 215.249 1.471 0 50 BDAA in-vitro C[C@H]1C(=O)NCCN1C(=O)OCc1ccccc1 74756004 QGOPZRYPDFSHOY-JTQLQIEISA-N 248.282 1.144 0 50 BDAA in-vitro CCOC(=O)[C@@H]1C[C@@H]1NC(=O)OC(C)(C)C 75824241 WQCFOWMOJLYSPS-SFYZADRCSA-N 229.276 1.463 0 50 BDAA in-vitro COc1ccc(C(=O)O)c(Br)n1 95830102 QAKXQUBZHUHURR-UHFFFAOYSA-N 232.033 1.551 0 50 BDAA in-vitro CC1(C)C[C@@H]1C(=O)N1C[C@H]2[C@H](N)CC[C@H]2C1 170078550 WMEITKWCKLAADZ-LNFKQOIKSA-N 222.332 1.228 0 50 BDAA CN(C)c1cccc(C(=O)Nc2cnns2)c1 191289662 LOGXJYHUSKIMIK-UHFFFAOYSA-N 248.311 1.856 0 50 BDAA CC(C)C[C@@H](Nc1ncccn1)C(=O)O 41090764 PFKMPLMKXXHELD-MRVPVSSYSA-N 209.249 1.388 0 50 BDAA COc1ncccc1-c1ccc(N)nc1 65387275 IJYABASUEHHTQQ-UHFFFAOYSA-N 201.229 1.734 0 50 BDAA CC(C)(O)CCn1ccnc1-c1cnc[nH]1 1857730086 YCOMJVZTFZYHIL-UHFFFAOYSA-N 220.276 1.434 0 50 BDAA CCOC(=O)c1cn2cccc(C)c2n1 2549453 PUVNOZGJIVZLJH-UHFFFAOYSA-N 204.229 1.819 0 50 BDAA in-vitro COC(=O)c1cc2c(cc1F)CCC2=O 238387647 MZSGXTIKKUDEKC-UHFFFAOYSA-N 208.188 1.741 0 50 BDAA in-vitro Cc1nc(NC(=O)[C@H](C)C2CCOCC2)n[nH]1 130504530 HWLRRKHRFROOJD-SSDOTTSWSA-N 238.291 1.114 0 50 BDAA CC(C)(C)OC(=O)NC[C@@]1(C)CCNC1 34475618 AXCFIJFQUMHJRG-NSHDSACASA-N 214.309 1.511 0 50 BDAA in-vitro CC(C)(C)OC(=O)NCn1nnc2ccccc21 5632437 IJLFUQMNYDWDIH-UHFFFAOYSA-N 248.286 1.914 0 50 BDAA Cc1noc(C)c1C(=O)NC[C@@H]1CCCO1 13331171 VWQWOPMRETXIKV-VIFPVBQESA-N 224.260 1.200 0 50 BDAA CC(C)C[C@H](N)C(=O)N1CC[C@H](C)[C@H]1C 236650696 OVNBDJZGXHPUAN-AXFHLTTASA-N 212.337 1.617 0 50 BDAA CCc1ncnc(NC[C@H](C)C[C@@H](C)O)c1F 271173499 KVRSVHIMTVUJHD-RKDXNWHRSA-N 241.310 1.997 0 50 BDAA Cc1ncccc1CN[C@H](C)c1cn[nH]c1 309767051 JQEWHLVGOJZNFV-SNVBAGLBSA-N 216.288 1.964 0 50 BDAA Cn1c(CN)nnc1SCC[C@H]1CC1(F)F 426420115 NXNFVVYHWQLRDV-LURJTMIESA-N 248.302 1.411 0 50 BDAA C[C@]12c3ccccc3CC[C@@]1(C)OC(=O)N2N 4698089 XGSYORXOHKODIZ-OLZOCXBDSA-N 232.283 1.933 0 50 BDAA O=C1C[C@@H](C(=O)N2CCCC2)c2cccnc2N1 2325770964 ACTMOZAVRWUNJP-SNVBAGLBSA-N 245.282 1.130 0 50 BDAA CCOC(=O)C1(C(=O)OCC)CCC1 57573 JPNJEJSZSMXWSV-UHFFFAOYSA-N 200.234 1.283 0 50 BDAA in-vitro CCOC(=O)c1[nH]c(COC)c(C(C)=O)c1C 208252 AOFRRMMNKLNHOI-UHFFFAOYSA-N 239.271 1.849 0 50 BDAA Cc1cc[n+](Cc2cnc(C)nc2N)cc1 251478 BHSZAMSDEWQSOW-UHFFFAOYSA-N 215.280 1.011 0 50 BDAA O=C(O)CN1C(=O)CSc2ccccc21 266807 JLTWTIZTEXPRTI-UHFFFAOYSA-N 223.253 1.210 0 50 BDAA CC(=O)CC(=O)Nc1ccnn1-c1ccccc1 449018 WMZVPAFWVJKBPR-UHFFFAOYSA-N 243.266 1.790 0 50 BDAA Cc1cc(C(=O)Nn2cnnc2)cs1 1052089 OOPIHYFSVDTQGP-UHFFFAOYSA-N 208.246 1.032 0 50 BDAA COc1ccc(-c2c[nH]nc2N)cc1OC 4024740 OZTPWGFELYCRFZ-UHFFFAOYSA-N 219.244 1.676 0 50 BDAA COC(=O)c1cc2c(OC)c(OC)ccc2[nH]1 4235077 MSOAVNPUVRAHBX-UHFFFAOYSA-N 235.239 1.972 0 50 BDAA CCOCC(=O)Nc1nc2c(s1)CCCC2 4454878 RHAYFBYPJGGEFO-UHFFFAOYSA-N 240.328 1.997 0 50 BDAA CN1Cc2ccccc2N(CC(=O)O)C1=O 4520358 YYGSYXAQZZTYJV-UHFFFAOYSA-N 220.228 1.143 0 50 BDAA in-vitro CN1C(=O)/C(=C/c2ccc(O)cc2)N(C)C1=S 4904375 VYBZIGCWMMIXLL-YFHOEESVSA-N 248.307 1.422 0 50 BDAA CC(F)(F)C(=O)NC[C@H](O)c1ccc(F)cc1 225838420 SHHPDDNQUKLGRZ-VIFPVBQESA-N 247.216 1.631 0 50 BDAA Cc1nc(-n2cccc2)sc1C(=O)O 26423462 CSUNGMDSKKLZIC-UHFFFAOYSA-N 208.242 1.940 0 50 BDAA CCc1n[nH]c(C(=O)NCCSC)c1C 20119528 GSDVZPXMVWKJRC-UHFFFAOYSA-N 227.333 1.373 0 50 BDAA CC(=O)c1ccc(-n2cnnc2CCCO)cc1 67805799 JLERPACSTFUSPW-UHFFFAOYSA-N 245.282 1.395 0 50 BDAA CCOC(=O)C(=O)N1CCCC[C@@H]1CC 34604636 WUIQESZNRNCSRM-VIFPVBQESA-N 213.277 1.341 0 50 BDAA O=C([C@@H]1CCCO1)N1CC[C@]2(CCCOC2)C1 252509272 YJAKCGMKVXUGIH-WCQYABFASA-N 239.315 1.195 0 50 BDAA C[C@@H]1CN(c2nccc3occc23)C[C@H]1C(=O)O 235399179 HHUWBXZRGJCGQO-PSASIEDQSA-N 246.266 1.985 0 50 BDAA Cn1ccnc1CNC(=O)C[C@@H]1C[C@@H]2C=C[C@H]1C2 216218267 XHROCTYKAUEULU-WOPDTQHZSA-N 245.326 1.639 0 50 BDAA C[C@@H](CC(=O)Nc1ccccc1)n1cncn1 32498239 SSZQTRNBOVJWOD-JTQLQIEISA-N 230.271 1.868 0 50 BDAA CC(C)(C)n1ccc(C(=O)N[C@@H]2CC[C@@H](N)C2)c1 71754119 PXFWDBQGVAZQOW-VXGBXAGGSA-N 249.358 1.853 0 50 BDAA Cc1ccncc1CNC(=O)N1CC(F)C1 334779678 OOFPEOGKKQOFSF-UHFFFAOYSA-N 223.251 1.253 0 50 BDAA C[C@@H]1CN(C(=O)CC(C)(F)F)C[C@H]1C(=N)O 336518912 REKRLJBPFNDDIH-RNFRBKRXSA-N 234.246 1.661 0 50 BDAA CCNS(=O)(=O)c1ccc(Cl)nc1C 286379135 DDDCSHZIKIONGB-UHFFFAOYSA-N 234.708 1.342 0 50 BDAA Cc1cncc(N2CCC[C@H]2C(=O)NC2CC2)n1 134896099 DXJWQAYQQCDHFY-NSHDSACASA-N 246.314 1.032 0 50 BDAA NCCc1cc(=O)oc2cc(O)c(Cl)cc12 198834396 FSJKCQYVNFOPLW-UHFFFAOYSA-N 239.658 1.653 0 50 BDAA in-vitro CO/C=C(\I)C(=O)OC 95704923 MDXPNXGUQIAENO-ARJAWSKDSA-N 242.012 1.082 0 50 BDAA O=c1cc(Br)ccn1C1CC1 95709716 UHJGCHDQKZZFTN-UHFFFAOYSA-N 214.062 1.946 0 50 BDAA COC(=O)c1cc(NC(C)=O)ncc1Cl 97756715 PDLVJVNFDFVDPG-UHFFFAOYSA-N 228.635 1.480 0 50 BDAA C[C@H]1Cc2ccccc2N1C(=O)[C@]1(F)CCNC1 163341777 GCMMLDGCOHMHIJ-HZMBPMFUSA-N 248.301 1.666 0 50 BDAA O=C(O)c1nccc(OCC2CCC2)n1 255188373 JPLIDUXZQYIJRH-UHFFFAOYSA-N 208.217 1.354 0 50 BDAA O=C(O)C1(Cc2ccccc2)CC(CO)C1 253496091 CNPRGJXJXACFPF-UHFFFAOYSA-N 220.268 1.702 0 50 BDAA O=C(N[C@H]1C[C@H]1[C@H]1C[C@H]1C(=O)O)[C@@H]1C[C@@H]2CC[C@@H]21 1875313780 UQQOGMTUHOECIN-VVMWJWGKSA-N 249.310 1.258 0 50 BDAA C=CC(=O)N[C@]1(c2ccccc2)CCOC1 1875368722 LYZSILXBZGUXFS-CYBMUJFWSA-N 217.268 1.604 0 50 BDAA C=CC(=O)Nc1cnc(CC2CC2)nc1 1776000201 OKHNTHVUYLQURA-UHFFFAOYSA-N 203.245 1.554 0 50 BDAA O=C1CC[C@@H]2CN(Cc3cccc(O)c3)CCN12 211643597 BKTOHOIEDUPUAD-GFCCVEGCSA-N 246.310 1.199 0 50 BDAA CSc1cccc(NC(=O)NC[C@H](C)O)c1 186513205 ZEKBIEWOBVXHJM-QMMMGPOBSA-N 240.328 1.911 0 50 BDAA Cc1ccc2nc(Cn3ncsc3=O)cn2c1 189883791 ZOSXHIOPCZGBOD-UHFFFAOYSA-N 246.295 1.309 0 50 BDAA COc1ccc(F)cc1[C@@H](C)NC(N)=O 193938959 OAYAINZQHWWBHL-ZCFIWIBFSA-N 212.224 1.564 0 50 BDAA CC(=O)c1ccc(N2CCOCC2)c(F)c1 264159 KIMOECSFZWTBMK-UHFFFAOYSA-N 223.247 1.865 0 50 BDAA in-vitro O=S1(=O)NCc2cc(Br)ccc21 205112869 DRTPDJJQGWIEFA-UHFFFAOYSA-N 248.101 1.241 0 50 BDAA in-vitro COc1ccc(NC(=O)/C=C(\C)C(=O)O)cc1 5827754 HJBJZXFERXIWSC-BQYQJAHWSA-N 235.239 1.665 0 50 BDAA COc1ccc(-c2nnc(N)o2)cc1OC 16952655 OZWPUJJRZSGNEE-UHFFFAOYSA-N 221.216 1.336 0 50 BDAA in-vitro OC[C@@H](O)c1ccc(Br)cc1 34597543 ZDPJGAWPRHNQHI-MRVPVSSYSA-N 217.062 1.475 0 50 BDAA in-vitro C=CC(=O)N1CCC(=O)c2ccc(F)cc21 1776003115 ARTCQYVIUBXCHB-UHFFFAOYSA-N 219.215 1.931 0 50 BDAA CCCCCCOC(=O)[C@H]1C[N@]1C(C)(C)CO 1857666388 NEXPOBYGIYTUJW-RISCZKNCSA-N 243.347 1.565 0 50 BDAA CCCS(=O)(=O)c1ccccc1C(=O)NC 12865331 PRIWOMTWMYYGKQ-UHFFFAOYSA-N 241.312 1.230 0 50 BDAA O=C(NCCc1cnc[nH]1)[C@H]1CC[C@@H]2CCC[C@@H]21 1857708466 VPXGGKTXOUZQHG-DRZSPHRISA-N 247.342 1.895 0 50 BDAA O=C(NN1CCCCC1)c1ccccc1 383850 ITNXJLXLFAFOHO-UHFFFAOYSA-N 204.273 1.817 0 50 BDAA O=C(COC(=O)C1(O)CCCC1)c1ccc[nH]1 919133340 FSPTWNRIVXUEDZ-UHFFFAOYSA-N 237.255 1.046 0 50 BDAA C[C@]12C[C@@H]1CN(C(=O)c1ccc3nn[nH]c3c1)C2 1772811491 UUJCLUOTQWAYMY-NOZJJQNGSA-N 242.282 1.440 0 50 BDAA C[C@H](C(=O)O)N(C(=O)[C@@H]1CC=CCC1)C1CC1 262439700 NSJFJLPLPIHRLP-NXEZZACHSA-N 237.299 1.807 0 50 BDAA CN(Cc1cccc(O)c1)C(=O)C[C@@H]1CCOC1 584885987 LEDJLUGZQBQJTJ-LBPRGKRZSA-N 249.310 1.777 0 50 BDAA Cc1cc(S(=O)(=O)NN)c(C)cc1Cl 91296 DQBLKJSFJAFTAG-UHFFFAOYSA-N 234.708 1.109 0 50 BDAA CC[C@H](C)NCc1ccc(C(=O)OC)o1 93338 XBGIGYSTIRRWKY-QMMMGPOBSA-N 211.261 1.954 0 50 BDAA CC(=O)N1CCN(c2ccc(O)cc2)CC1 105363 AGVNLFCRZULMKK-UHFFFAOYSA-N 220.272 1.061 0 50 BDAA in-vitro O[C@@H]1CCCN(Cc2ccccc2F)C1 238208 WYDTVQAJCGVUPS-LLVKDONJSA-N 209.264 1.782 0 50 BDAA CN(C)CCNC(=O)c1ccccc1Cl 467425 BYAQVQHPZHTOAG-UHFFFAOYSA-N 226.707 1.631 0 50 BDAA COc1nccn2c(-c3cncc(O)c3)cnc12 2356142247 KEVSQRVPFGSDPN-UHFFFAOYSA-N 242.238 1.506 0 50 BDAA COCCNC(=O)c1ccc(Br)o1 2610057 RSOMADXUGQUNOJ-UHFFFAOYSA-N 248.076 1.418 0 50 BDAA CCc1ccccc1OCCCNCCO 2899583 LKIAEOQJXAYIQE-UHFFFAOYSA-N 223.316 1.600 0 50 BDAA CCc1ccccc1NC(=O)C(=O)NC(C)C 2994047 NUFZIPGNPFPUBV-UHFFFAOYSA-N 234.299 1.712 0 50 BDAA Cc1nc2nc(C)c(CCC(=O)O)c(C)n2n1 4975447 MKEJYGMTOSXNLM-UHFFFAOYSA-N 234.259 1.067 0 50 BDAA O=C(O)c1cnc(C(F)(F)C(F)(F)F)nc1 8699920 DRPUYPKWRLESHW-UHFFFAOYSA-N 242.103 1.829 0 50 BDAA COc1ccc(-n2nc(C)nc2[C@H](C)O)cc1 65468956 OUEVLKNPEZAUSP-QMMMGPOBSA-N 233.271 1.638 0 50 BDAA C[C@H](c1ccccc1)n1cnnc1CCN 67908292 SCKSRWJAHQJRTP-SNVBAGLBSA-N 216.288 1.389 0 50 BDAA Cc1cc(C(=O)N2C[C@@H](O)CC[C@@H]2C)ns1 422026983 GQVKQBYCBCXNBF-CBAPKCEASA-N 240.328 1.437 0 50 BDAA Cc1n[nH]c(Cc2nc(C)sc2C)n1 65406808 PFYONLDFJPQPOI-UHFFFAOYSA-N 208.290 1.777 0 50 BDAA O=C([C@@H]1C[C@@]12CCOC2)N1CCCc2n[nH]cc21 336546972 SJEAEBCUMHPWMA-TVQRCGJNSA-N 247.298 1.116 0 50 BDAA CC1=C[C@]2(C)CS(=O)(=O)C[C@]2(C)C=C1 71785600 JYRCAZMQEUXOQU-WDEREUQCSA-N 212.314 1.944 0 50 BDAA CN1C(=O)CO[C@@H]1C(Cl)(Cl)Cl 44124522 POPIEKUCQFYMNN-SCSAIBSYSA-N 218.467 1.171 0 50 BDAA C/C(=C\c1ccccc1)CN1CC[C@H](C(N)=O)C1 179499818 KCEHZIMSQLELNY-TZIYXEQSSA-N 244.338 1.897 0 50 BDAA c1cnnc(-c2noc(CCn3cccc3)n2)c1 95510705 AXZLDQLOPCUHCO-UHFFFAOYSA-N 241.254 1.571 0 50 BDAA Cc1ocnc1C(=O)N1CCN2CCCC[C@H]2C1 97756564 DMVGLVNZRKDGQY-NSHDSACASA-N 249.314 1.293 0 50 BDAA COC(=O)c1cnc([C@H]2CCNC2)s1 259505955 PPPUGKPNVZOZTP-LURJTMIESA-N 212.274 1.007 0 50 BDAA CCN(C)C1(CNC(=O)CSC)CCCC1 534579007 IASDOPIILOXLSR-UHFFFAOYSA-N 244.404 1.730 0 50 BDAA CC[C@@H](C(=O)O)N(C)CCCn1cccn1 534649823 NTMCVPYLYQKUJV-JTQLQIEISA-N 225.292 1.068 0 50 BDAA CCC1(C(=O)N2CC[C@H](C(=O)O)[C@@H]2C)CC1 261579568 MHZJIIQHYGXLKC-IUCAKERBSA-N 225.288 1.498 0 50 BDAA CCn1nc(C)cc1-c1nc2ccccn2n1 685943603 FGZJSHDAKKQFHY-UHFFFAOYSA-N 227.271 1.921 0 50 BDAA CC[C@@H](C)N(CC)C(=O)/C=C/c1cnc(N)nc1 952979075 FPWHCSTVUQBJQY-VQCYPWCPSA-N 248.330 1.719 0 50 BDAA CCSCC[C@@H](C)N(C)C(=O)[C@H](C)N 121643130 MCLMRJIDUQYFBT-BDAKNGLRSA-N 218.366 1.324 0 50 BDAA CC(C)(Br)C(=O)N1CCOCC1 44713511 RGNTXYFLZHGRQA-UHFFFAOYSA-N 236.109 1.019 0 50 BDAA in-vitro O=S(=O)(CCOC1CC1)c1ccccn1 899465577 OPMVEALREXRPHN-UHFFFAOYSA-N 227.285 1.034 0 50 BDAA Cc1cc(C(=O)Nc2cn(C)nc2C)ns1 585079500 ZBJDWSZPMSXFDG-UHFFFAOYSA-N 236.300 1.746 0 50 BDAA CC(C)n1ccc(C(=O)NCC2CSC2)n1 585088421 ZBQRUOGSVBSJGS-UHFFFAOYSA-N 239.344 1.557 0 50 BDAA O=C(Nc1ccnc(Cl)c1F)[C@H]1CCCO1 585125384 QBPLMCUEWWMSTJ-SSDOTTSWSA-N 244.653 1.992 0 50 BDAA CO[C@H]1CCC[C@@H]1NC(=O)Nc1ncco1 170602952 IJSFKZPYNVMFNF-YUMQZZPRSA-N 225.248 1.364 0 50 BDAA COCc1cccc(C(=O)N2CCN[C@H](C)C2)c1 188420501 OSXNEGUFZJVNRX-LLVKDONJSA-N 248.326 1.267 0 50 BDAA CCOC(=O)Cc1ncc(Br)cn1 40448659 WJXDNGKSVNQDBZ-UHFFFAOYSA-N 245.076 1.345 0 50 BDAA in-vitro Cc1cccc(CN[C@H]2CCc3c[nH]nc3C2)n1 1857734370 QLLGXTAOFSYRHT-LBPRGKRZSA-N 242.326 1.760 0 50 BDAA NNC(=S)Nc1cccc2ccccc12 1870195 TZGQJLSTYZDCHA-UHFFFAOYSA-N 217.297 2.000 0 50 BDAA in-vitro C[C@H]1CCCC[C@H]1OCC(=O)N[C@H](C)C(=O)O 237565932 ZEFLAYZRCCYHTE-IVZWLZJFSA-N 243.303 1.171 0 50 BDAA O=C(O)CN1CC[C@H](Cc2ccc(F)cc2)C1 132551998 BWFFKVZSBSBLQR-LLVKDONJSA-N 237.274 1.775 0 50 BDAA C=CC(=O)N[C@@H]1CCc2ncccc2C1 1875366618 XLJQBCGLRZVUAO-SNVBAGLBSA-N 202.257 1.241 0 50 BDAA O=C(c1ccnc(Cl)c1)N1CCCC1 19092896 PTHSPRAIXABXGD-UHFFFAOYSA-N 210.664 1.971 0 50 BDAA in-vitro CN(C)C[C@@H]1CCN(c2ncnc3cc[nH]c23)C1 1772806729 JOUWIFIDPCUJNK-JTQLQIEISA-N 245.330 1.346 0 50 BDAA CCNC(=S)NCCc1ccc(OC)cc1 527793 HUBSUDFBMHFXMT-UHFFFAOYSA-N 238.356 1.722 0 50 BDAA CC(C)(C)c1nc(COc2cncnc2)no1 901706638 MMAUHLGCBFFKHG-UHFFFAOYSA-N 234.259 1.736 0 50 BDAA CCCN(CCC(=O)O)C[C@H]1CCCCO1 225476159 SQOFAGUPJXGURO-LLVKDONJSA-N 229.320 1.742 0 50 BDAA O=C(Nc1cnc2[nH]ncc2c1)[C@@H]1CCCCO1 1262553565 DGRYXXXNDQWBQR-JTQLQIEISA-N 246.270 1.466 0 50 BDAA COc1ccc(CN2CCC[C@H](C(N)=O)C2)cc1 4988170 FGUPSRUECBFZEN-LBPRGKRZSA-N 248.326 1.393 0 50 BDAA CN(C)c1ccnc(NC[C@@H]2CCCO2)n1 301628237 BNOHAAZCIGNAIN-VIFPVBQESA-N 222.292 1.134 0 50 BDAA CCN1C(=O)O[C@@](C)(c2cccnc2)[C@]1(C)O 4709196 WBLYRMKZPZPXGG-RYUDHWBXSA-N 236.271 1.477 0 50 BDAA O=C(OCc1ccccc1)N1CC[C@H](O)[C@H]2C[C@H]21 584624933 NTJMTKNNINIVGA-XQQFMLRXSA-N 247.294 1.778 0 50 BDAA COC(=O)[C@@H](NC(=O)C1CCCCC1)C(C)C 405861 FZXIABINQUKKEC-NSHDSACASA-N 241.331 1.881 0 50 BDAA O=C(NC1CC=CC1)C1CCC(O)CC1 225402343 SZUFBGAZINFJJM-UHFFFAOYSA-N 209.289 1.372 0 50 BDAA CN[C@@H](c1ccncc1)[C@H](NC)c1ccncc1 22911695 PQABABVPLVDKKK-OKILXGFUSA-N 242.326 1.698 0 50 BDAA in-vitro CC1(C)[C@H](NC2CCC(O)CC2)[C@@H]2CCO[C@H]21 227061279 TVXCGIPTSKSCQM-FQLQODGNSA-N 239.359 1.693 0 50 BDAA Cc1cnc(N2C[C@@H](F)C[C@H]2CO)nc1C 344162008 YXJWTXBTHUAXLB-UWVGGRQHSA-N 225.267 1.003 0 50 BDAA CCCC(=O)c1c(NC)cc(C)oc1=O 100703830 PRRTVHSTVGMEKC-UHFFFAOYSA-N 209.245 1.973 0 50 BDAA Cc1nc(CC(=O)Nc2ncccn2)cs1 23114639 XYYRMWDXUCSEJE-UHFFFAOYSA-N 234.284 1.423 0 50 BDAA Cc1ccc(-n2c(S)nc(O)c(C)c2=O)cc1 100306175 HXEMYZORDATXHW-UHFFFAOYSA-N 248.307 1.844 0 50 BDAA COC(=O)/N=c1/[nH]c2ccc(Cl)cc2[nH]1 26286725 VLEJNRYXCWJNPA-UHFFFAOYSA-N 225.635 1.817 0 50 BDAA Nc1cc(=O)[nH]c(NC2CCCCC2)n1 64864387 WSIYTMGYWKWRES-UHFFFAOYSA-N 208.265 1.097 0 50 BDAA COc1ccc(-c2ccc(CN)cc2)nn1 67909426 ZMYHXFHYLIXSPH-UHFFFAOYSA-N 215.256 1.611 0 50 BDAA N[C@H]1CCCN(c2nccnc2Cl)C1 306920694 NLGRMOBVOOYGIS-ZETCQYMHSA-N 212.684 1.058 0 50 BDAA COc1ccc(-n2cnnc2-c2ccn[nH]2)cc1 67695436 WXQXULIUJXEDFU-UHFFFAOYSA-N 241.254 1.666 0 50 BDAA O=C(c1cc[nH]n1)N1C[C@H]2C3CCC(CC3)[C@H]2C1 71761178 SASZCIFRWINGSW-CAODYFQJSA-N 245.326 1.918 0 50 BDAA CCOC(=O)C1CN(C(=O)OC(C)(C)C)C1 71260691 GFAKQSWJCMKEGE-UHFFFAOYSA-N 229.276 1.416 0 50 BDAA C[C@H]1CN(C(=O)c2cnccc2N)CC(C)(C)O1 127470929 ULXTXTNJHNTJLW-VIFPVBQESA-N 249.314 1.303 0 50 BDAA Cc1cc(N[C@@H](C)c2cnn(C)c2C)nc(N)n1 32547711 YFVQUEHDOAZBHB-QMMMGPOBSA-N 246.318 1.582 0 50 BDAA O=C(Nc1ccccn1)c1ccc2cncn2c1 339882932 WZKBTTSCHPYUKL-UHFFFAOYSA-N 238.250 1.982 0 50 BDAA CC[C@H](C)Oc1c(O[C@H](C)CC)c(=O)c1=O 71786637 XGNTYPRYQOSCIC-OCAPTIKFSA-N 226.272 1.637 0 50 BDAA C[C@@H]1C[C@@H]1CNC(=O)NC[C@H]1CCCO1 333879037 WBCWSGLSWLBLCS-OPRDCNLKSA-N 212.293 1.121 0 50 BDAA CC(C)C(=O)NC1Cc2ccccc2C1 10494348 NCRMHWOUMZIMDH-UHFFFAOYSA-N 203.285 1.926 0 50 BDAA CCn1nc(CNc2cccc(OC)c2)[nH]c1=O 40283203 JANPVOXVJPGTSM-UHFFFAOYSA-N 248.286 1.212 0 50 BDAA CCOC(=O)[C@@H](CC)[C@@H](C(C)=O)C(=O)OCC 44125452 FRFQJMSSTVFCFS-VHSXEESVSA-N 244.287 1.344 0 50 BDAA CN1CN(Cc2c(F)cccc2F)CC1=O 336036239 VDEKTARIERFOFC-UHFFFAOYSA-N 226.226 1.196 0 50 BDAA COc1cccc(C(=O)[C@H]2CCCNC2)c1 41232595 LTSCTVCRKWVZGZ-NSHDSACASA-N 219.284 1.878 0 50 BDAA O=C(CCc1cccnc1)NC[C@@H]1CCCCO1 139915946 CBMNDPXGSBSASE-ZDUSSCGKSA-N 248.326 1.700 0 50 BDAA CCc1nc(NCC(=O)O)c2ccsc2n1 263478696 FUWGHCFKDJYDAA-UHFFFAOYSA-N 237.284 1.750 0 50 BDAA CC[C@]1(C)C[C@H]1C(=O)N1CC[C@@](F)(C(=O)O)C1 263524786 JFYQWWQUWVINFI-AXTRIDKLSA-N 243.278 1.448 0 50 BDAA c1csc(-c2nnc([C@H]3COCCN3)o2)c1 225500736 VIZQWPFWAHBIKH-SSDOTTSWSA-N 237.284 1.459 0 50 BDAA NC(=O)c1ccnc(Br)c1Cl 238630068 SDADWMMGKJAANT-UHFFFAOYSA-N 235.468 1.596 0 50 BDAA Cc1ccnc(NCCCc2csc(N)n2)n1 95376861 VJJHZCCAGFHBHE-UHFFFAOYSA-N 249.343 1.868 0 50 BDAA Cc1cc(-c2cnc(N(C)C)nc2C)n(C)n1 2325773118 UIXMLDXFLUJEMP-UHFFFAOYSA-N 231.303 1.560 0 50 BDAA Clc1ncnc2c1nnn2CC1CC1 725268761 WCDUKLWFUWUDIE-UHFFFAOYSA-N 209.640 1.285 0 50 BDAA Cc1nc(CN[C@@H]2CO[C@H]3CCCC[C@@H]23)no1 1875340963 AQHUBTPUHCOMPI-AXFHLTTASA-N 237.303 1.425 0 50 BDAA CCOC(=O)c1ncc(Br)cc1N 72265987 LHYHSJGGTDIORJ-UHFFFAOYSA-N 245.076 1.603 0 50 BDAA in-vitro COc1ccc(Cn2ccccc2=O)cc1 34385285 FEIMVAUBEBPAMK-UHFFFAOYSA-N 215.252 1.905 0 50 BDAA COc1ccc(N[C@@H]2CCCNC2)cc1OC 43324008 KGPGXJNMOOKBMX-LLVKDONJSA-N 236.315 1.868 0 50 BDAA CN(C)c1cc(Br)ccn1 44118404 HKZMXPYRQCDFCR-UHFFFAOYSA-N 201.067 1.910 0 50 BDAA in-vitro C[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1N 84237570 OWWPBKGSGNQMPL-BDAKNGLRSA-N 214.309 1.591 0 50 BDAA in-vitro O=C(NCC1CC1)c1c[nH]nc1-c1ccoc1 278984515 JWILQOMKUDSPOT-UHFFFAOYSA-N 231.255 1.810 0 50 BDAA O=C(OC[C@H]1CCCO1)c1cccc2[nH]ncc12 728763097 OERNTIJXYHWKQX-SECBINFHSA-N 246.266 1.899 0 50 BDAA COC(=O)c1ccc(N2CCN(C)CC2)cc1 1384102 LXCXOZWVDWCOCC-UHFFFAOYSA-N 234.299 1.225 0 50 BDAA in-vitro CCOC(=O)c1c(Br)c(C)nn1C 2578442 CVIBYCFOGAXTBZ-UHFFFAOYSA-N 247.092 1.668 0 50 BDAA in-vitro O=C(O)[C@](F)(Br)C(F)(F)F 12953833 QUWQIQACQOVGDT-UWTATZPHSA-N 224.935 1.694 0 50 BDAA in-vitro CCOC(=O)CCCN1CC[C@](C)(N(C)C)C1 1616187391 PFDXJSDNDLVBQR-ZDUSSCGKSA-N 242.363 1.356 0 50 BDAA CN(C)C(=O)c1ccccc1OC1CCNCC1 12955421 QZVWCKYONJDMEW-UHFFFAOYSA-N 248.326 1.519 0 50 BDAA CC[C@@H](NS(C)(=O)=O)c1ccccc1 14219596 KSGMQXRDQWXTMW-SNVBAGLBSA-N 213.302 1.687 0 50 BDAA O=C1CCN(C(=O)c2cccc(O)c2)CC1 19423627 TXZKOTKGXCJNGM-UHFFFAOYSA-N 219.240 1.197 0 50 BDAA Oc1ncn(-c2ccc(C(F)(F)F)cc2)n1 150298523 OUGYZOFPWJPXLA-UHFFFAOYSA-N 229.161 1.992 0 50 BDAA Cc1cc(C(F)F)n2ncc(C(=O)O)c2n1 373408 YYIJNWNMCIXAJD-UHFFFAOYSA-N 227.170 1.674 0 50 BDAA in-vitro CN1CC[C@@H](CC(=O)NCCc2ccccn2)C1 585120938 YKMSVZHZSFINMN-LBPRGKRZSA-N 247.342 1.082 0 50 BDAA NC(=O)Cc1ccc(C(F)(F)F)cc1 33506611 CHGYICZMKKIHQI-UHFFFAOYSA-N 203.163 1.733 0 50 BDAA in-vitro CCOC(=O)c1ccc2[nH]ccc(=O)c2c1 34626568 HJEXAEIHROLMFS-UHFFFAOYSA-N 217.224 1.705 0 50 BDAA in-vitro Cc1ccc(OCC(=O)Nc2nnc[nH]2)cc1C 5730601 JJYCPYBUQRAVSK-UHFFFAOYSA-N 246.270 1.439 0 50 BDAA O=C([C@@H]1Cc2ccccc21)N1C[C@H](O)C2(CC2)C1 336546128 XKBIZXPWPMSMLR-OLZOCXBDSA-N 243.306 1.310 0 50 BDAA c1cc(OC2CCN([C@H]3CCOC3)CC2)ccn1 820430506 VYHCNQVZVFKDMA-LBPRGKRZSA-N 248.326 1.714 0 50 BDAA C=CC(=O)N1CCC[C@@H](n2cccc2)C1 863970806 UMGQPFYWLYTNRB-LLVKDONJSA-N 204.273 1.838 0 50 BDAA CC[C@]1(c2ccccc2)NC(=S)N(C)N1 462843 OANHIZJGRKKWKD-NSHDSACASA-N 221.329 1.574 0 50 BDAA Cc1ccc(C(=O)NCC(C)(C)O)cc1 507715 QGWZZKFRTUKFPH-UHFFFAOYSA-N 207.273 1.496 0 50 BDAA C=COCCOCCOCCOC=C 2545308 CYIGRWUIQAVBFG-UHFFFAOYSA-N 202.250 1.340 0 50 BDAA COc1cc(S(=O)(=O)N(C)C)c(C)cc1C 6743054 YQANZFMPNRWLDK-UHFFFAOYSA-N 243.328 1.562 0 50 BDAA COc1ccccc1[C@@H]1NCCc2nc[nH]c21 8733333 VBFUSFZSLHHUBC-LBPRGKRZSA-N 229.283 1.653 0 50 BDAA biogenic Cc1cc(C)n(C[C@H](C)NC(=O)c2ccco2)n1 8844816 SFQDZIMWUYKNSN-JTQLQIEISA-N 247.298 1.911 0 50 BDAA CCOc1cccc(C(=O)NC[C@H]2CCCO2)c1 8911296 QNADQFDUUBZQAX-CYBMUJFWSA-N 249.310 1.994 0 50 BDAA CN(C)C(=O)C1CCN(Cc2ccccc2)CC1 20100559 QXZGWHKBOHKMFV-UHFFFAOYSA-N 246.354 1.987 0 50 BDAA CC(=O)Nc1ccc(-c2nc(C)n[nH]2)cc1 50897573 JMAXJKXUUAAEGJ-UHFFFAOYSA-N 216.244 1.739 0 50 BDAA COC(=O)c1ccc([C@@H]2CCCNC2)cc1 2391727 SHHWLICMWCGOCF-GFCCVEGCSA-N 219.284 1.940 0 50 BDAA Nc1ccc(NC(=O)[C@H]2CCC[C@H](N)C2)cn1 262536196 BASIZRPMWXHPNI-IUCAKERBSA-N 234.303 1.120 0 50 BDAA CC(=O)N[C@@H]1CN(c2cnccn2)C[C@H]1C(C)C 77339984 MTZRSNUEUJIMTO-NWDGAFQWSA-N 248.330 1.074 0 50 BDAA COC(=O)c1cc(C)ccc1S(C)(=O)=O 82722032 IUBYHAGXBWUIOT-UHFFFAOYSA-N 228.269 1.185 0 50 BDAA in-vitro CC(C)[C@]1(O)CN(c2nccs2)C[C@H]1C 91664452 DOXIFTRZAXCJOI-MWLCHTKSSA-N 226.345 1.986 0 50 BDAA O=C(N[C@H]1CCCSC1)c1cc(F)c[nH]1 293181423 AOZZMRYIBYMVEK-QMMMGPOBSA-N 228.292 1.779 0 50 BDAA O=C(O)c1c(Cl)cc(=O)n2c1CCCCC2 96511721 LLBIYBHBWAHEEE-UHFFFAOYSA-N 241.674 1.926 0 50 BDAA O=C(O)COc1ccc(CN2CC=CC2)cc1 534655003 XKMFSKJFJSPYLI-UHFFFAOYSA-N 233.267 1.522 0 50 BDAA CSCC(=O)NCC1(CN2CCCC2)CC1 534640031 MOGODXRHRHVSMX-UHFFFAOYSA-N 242.388 1.342 0 50 BDAA COC(=O)c1cc2cc(C=O)sc2[nH]1 725266696 LNUUTIHSHDPDBU-UHFFFAOYSA-N 209.226 1.829 0 50 BDAA C=CC(=O)N1C[C@@]2(CCCO2)[C@H]1C1CC1 863970434 JZPBGGDAWKVYSZ-NEPJUHHUSA-N 207.273 1.342 0 50 BDAA Cc1cc2c[nH]nc2cc1[C@H]1NCCC[C@@H]1CN 757212123 LZUFYKYGKBUOOE-YGRLFVJLSA-N 244.342 1.871 0 50 BDAA CCN(CC(OC)OC)C(=O)C(C)(C)COC 952994955 XWNNJKHCSFVFQK-UHFFFAOYSA-N 247.335 1.126 0 50 BDAA CCn1ccnc1CN1CCN(C)C[C@H]1C 241738561 QYPCDYOKZCTECP-LLVKDONJSA-N 222.336 1.039 0 50 BDAA CCOC(=O)c1nc(C)sc1C(C)=O 43179091 ZKQVERUSRNPGSB-UHFFFAOYSA-N 213.258 1.831 0 50 BDAA in-vitro COCCNCCNC(=O)C1CCCCCC1 212806093 BASKKYMXHZCZPR-UHFFFAOYSA-N 242.363 1.309 0 50 BDAA CS[C@H](CO)[C@@H](C)NC(=O)C[C@@H]1C=CCC1 222120747 LQXWNDPKPZYSKT-GMTAPVOTSA-N 243.372 1.571 0 50 BDAA O=C(O)CC1CCN(C(=O)c2ccoc2)CC1 110302163 IWBLHXYFFVGWIS-UHFFFAOYSA-N 237.255 1.607 0 50 BDAA CC(C)(C)OC(=O)N[C@H]1CCC[C@H](N)C1 39093825 OBSACSBMTRJNPH-IUCAKERBSA-N 214.309 1.781 0 50 BDAA in-vitro CCOC(=O)c1oc2cnccc2c1O 100003754 MQXHCQIAEQWPOC-UHFFFAOYSA-N 207.185 1.710 0 50 BDAA in-vitro C=CC(=O)Nc1cc2c(cc1C(C)=O)OCO2 584647299 LOFBJAPEXFCWCM-UHFFFAOYSA-N 233.223 1.742 0 50 BDAA Cn1nc(CO)nc1-c1ccc2ncccc2c1 1857720865 ODHWHYKGXSMVRG-UHFFFAOYSA-N 240.266 1.523 0 50 BDAA COc1cnc(-c2cccc3nc(O)[nH]c23)nc1 1857725876 QRCCFQXFBDWTNY-UHFFFAOYSA-N 242.238 1.734 0 50 BDAA O=C(O)c1nc(N2CCCC2)ncc1Cl 3175686 QSLMZZIXTMLEFO-UHFFFAOYSA-N 227.651 1.428 0 50 BDAA in-vitro COc1ccccc1CN1CCC(C(N)=O)CC1 4681028 NWQASRDCCMOQAE-UHFFFAOYSA-N 248.326 1.393 0 50 BDAA O=C(O)[C@H]1CS[C@H](Cc2ccccc2)N1 6344327 SNFSDSLKMQQXDU-NXEZZACHSA-N 223.297 1.345 0 50 BDAA in-vitro NC(=O)NC1(Cc2ccc(F)cc2)CC1 335269722 OZJGZPZEWOHRGE-UHFFFAOYSA-N 208.236 1.569 0 50 BDAA Cc1cc(-c2nnc3n2CCSCC3)nn1C 1775983985 XISQXCBRSYDRDS-UHFFFAOYSA-N 249.343 1.276 0 50 BDAA CC[C@H](C)NC(=O)c1ccc(-n2cnnn2)cc1 12323030 GULJHILIAGPFGY-VIFPVBQESA-N 245.286 1.191 0 50 BDAA CC(=O)N[C@@H]1CC(=O)N(C2CCCCCC2)C1 12432358 BSQXVCUWDFRWLE-LLVKDONJSA-N 238.331 1.446 0 50 BDAA Cc1cccc(NC(=O)CN2CCOCC2)c1C 19235648 PPTFUQPLPCCALB-UHFFFAOYSA-N 248.326 1.574 0 50 BDAA CNc1nc(NCc2ccco2)c2[nH]cnc2n1 164724795 BIKWWHFMAWTQSI-UHFFFAOYSA-N 244.258 1.600 0 50 BDAA Cc1nc2ccc(C(=O)O)cc2nc1C 159055 RCACNAWRFYUKLC-UHFFFAOYSA-N 202.213 1.945 0 50 BDAA in-vitro COC(=O)[C@H](N[C@@H]1CC[C@H](C)[C@H](C)C1)[C@H](C)O 225412271 NBQKIPKEPMTKNT-RNWYCLNJSA-N 243.347 1.323 0 50 BDAA CCCCNS(=O)(=O)c1ccccc1N 2522968 XRSRTHMYXNCEEB-UHFFFAOYSA-N 228.317 1.347 0 50 BDAA in-vitro COC(=O)C[C@H](N)c1ccc(OC)cc1 15440597 JLQUEGAVLHIIBF-JTQLQIEISA-N 209.245 1.258 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CC[C@@]1(C)CCN 1857783064 MIWHOOXCVITTEC-LLVKDONJSA-N 214.309 1.735 0 50 BDAA CC[C@@H]1CN(C(=O)[C@@H]2CCC[C@H]2N)C[C@H](C)O1 299739624 QQEHSWQIBKMLQZ-IRCOFANPSA-N 240.347 1.140 0 50 BDAA C[C@H](c1c[nH]c2ccccc12)[C@H](O)C(=O)O 12401855 NUFXPJOTSOMKFZ-HQJQHLMTSA-N 219.240 1.717 0 50 BDAA biogenic,in-vitro CC(C)(C)OC(=O)N1C[C@@H](C(=O)O)C1(C)C 575441126 CWNKDWYRPAZROQ-ZETCQYMHSA-N 229.276 1.717 0 50 BDAA NC[C@H](O)COc1ccc2ccccc2c1 859258 NLDZKMXGSNKPTM-LBPRGKRZSA-N 217.268 1.538 0 50 BDAA CSCC[C@@H](C(=O)O)n1c[n+]([O-])c(C)c1C 2074700 VSFLHMWGTMRKNN-VIFPVBQESA-N 244.316 1.117 0 50 BDAA COc1ccc(C)cc1N1C(=O)C=CC1=O 2155929 FSVFQKGKXHSLTO-UHFFFAOYSA-N 217.224 1.433 0 50 BDAA O=C(CCCOc1ccccc1)Nn1cnnc1 2648337 HYJRHQDIWOJKKQ-UHFFFAOYSA-N 246.270 1.207 0 50 BDAA O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N1CCCCC1 101099595 GMGSBHKQYIKIIH-FIQHERPVSA-N 246.310 1.194 0 50 BDAA FC(F)(F)[C@@H]1CC[C@@H]([C@@H]2CCCNC2)CN1 309327507 SJXIBZJDOXHFOZ-BBBLOLIVSA-N 236.281 1.917 0 50 BDAA Cc1ccn(-c2ccccc2CC(=O)O)n1 67804780 DUVFPTUYRXQMSS-UHFFFAOYSA-N 216.240 1.808 0 50 BDAA CN(C)Cc1noc(CCc2ccccc2O)n1 67714368 KCUBKMRGDWGVGT-UHFFFAOYSA-N 247.298 1.622 0 50 BDAA CCC(=O)N1C[C@H]2CCCC[C@@]2(C(=O)OC)C1 252492908 MXEHQDRVOWVBGJ-ZWNOBZJWSA-N 239.315 1.588 0 50 BDAA Nc1cccc2cc(S(=O)(=O)O)ccc12 1680645 UWPJYQYRSWYIGZ-UHFFFAOYSA-N 223.253 1.669 0 50 BDAA biogenic,in-vivo O=C(O)C[C@@H]1CC(c2ccccc2)=NO1 34481203 MUFJHYRCIHHATF-VIFPVBQESA-N 205.213 1.654 0 50 BDAA in-man Nc1ncc(Br)nc1Cl 38534258 RLBJPMURTWCBMZ-UHFFFAOYSA-N 208.446 1.475 0 50 BDAA in-vitro C[C@@H]1N(C)CCO[C@]1(O)c1ccccc1 34290681 RQSXOILZKDHRSN-JQWIXIFHSA-N 207.273 1.182 0 50 BDAA Cc1ccc(/C=C/C(=O)N2CCC[C@@H](N)C2)o1 158069161 CIOOIYIWTMLLDD-XUIVZRPNSA-N 234.299 1.551 0 50 BDAA O=C(Nc1cncc(F)c1)[C@H]1CCSC1 336038330 DZZRJDWQOHHFRP-ZETCQYMHSA-N 226.276 1.912 0 50 BDAA CCOC(=O)c1ncn2ccnc(Cl)c12 72194467 SHXCCYAOBRFKJH-UHFFFAOYSA-N 225.635 1.559 0 50 BDAA CC(C)c1nccn1[C@@H](C)Cn1cncn1 71551754 QUEBBLUBAROWRK-JTQLQIEISA-N 219.292 1.859 0 50 BDAA C[C@H]1CN(C(=O)CC(F)(F)F)CCS1 335912469 LUXVAGGYPSTGSS-LURJTMIESA-N 227.251 1.903 0 50 BDAA O=C1NCc2c(Br)ccnc21 237965313 GBINAPJIRBJJFB-UHFFFAOYSA-N 213.034 1.088 0 50 BDAA C=CC(=O)NCc1ccc2nc[nH]c2c1 1120553900 JTICKEVZFYGCDP-UHFFFAOYSA-N 201.229 1.365 0 50 BDAA O=[n+]1c(-c2ccccc2)cn(O)c2c1CCC2 334157221 SAWNQMCLPWSUAB-UHFFFAOYSA-N 229.259 1.796 0 50 BDAA Cn1cc(NC(=O)[C@H]2C[C@H]3C=C[C@H]2C3)cn1 298450624 JQLDZVTUQRHYMZ-QXEWZRGKSA-N 217.272 1.571 0 50 BDAA CCO[C@@H](C)C(=O)NCc1nnc(CC)s1 292229061 MVMBTOHOQSQBMY-ZETCQYMHSA-N 243.332 1.142 0 50 BDAA CCOC1CCN(C(=O)C[C@H]2CCOC2)CC1 584887275 RTBUTZMPDYUVOZ-LLVKDONJSA-N 241.331 1.441 0 50 BDAA Cc1n[nH]c(C)c1[C@@H](C)NC(=O)c1cc[nH]n1 584887913 YUYKVSPCPYWMCN-ZCFIWIBFSA-N 233.275 1.241 0 50 BDAA C=CC(=O)N1CCO[C@H](COc2ccccc2)C1 863971247 LOFKKUWISCXGCQ-ZDUSSCGKSA-N 247.294 1.479 0 50 BDAA Cc1cc2c[nH]nc2cc1[C@@H]1NC[C@@H](C)C[C@H]1N 757207484 BIPWZMLEUIJQDR-PELMWDNLSA-N 244.342 1.869 0 50 BDAA CC(C)n1cc(CN=c2ccnc[nH]2)cn1 1875273083 JYFYFLBVGYULIE-UHFFFAOYSA-N 217.276 1.288 0 50 BDAA CN(C)C/C=C/C(=O)NCC1=CCCC1 1875377064 RCYRXSBZENWRHU-VMPITWQZSA-N 208.305 1.331 0 50 BDAA CC1=C(C(=O)N2CCC(F)(F)CC2)OCCO1 952965132 SANGOMOKKVXJPS-UHFFFAOYSA-N 247.241 1.522 0 50 BDAA C[C@H](NC(=O)c1ccc(C(=O)O)cn1)C(F)F 389689701 ISEOYZMDHDLTHS-YFKPBYRVSA-N 244.197 1.163 0 50 BDAA Cc1ccccc1CNC(=O)Cc1ccnn1C 278365413 XJIZHCFQCQCZNJ-UHFFFAOYSA-N 243.310 1.587 0 50 BDAA CC[C@@H]1C[C@@H](C(=O)N2CCCCO2)CCO1 170603945 HUPHXPAOLWXDSF-WDEREUQCSA-N 227.304 1.746 0 50 BDAA Cc1n[nH]c(C)c1NC(=O)[C@H]1CCCO[C@H]1C 188835523 NVCXDVLZVDPVLS-UWVGGRQHSA-N 237.303 1.780 0 50 BDAA COc1cccc2c1CCN(C(=O)[C@@H](C)O)CC2 192602169 SXWMTBDNHPOPSE-SNVBAGLBSA-N 249.310 1.003 0 50 BDAA COc1ccc(=O)n(Cc2ccn(C(C)C)n2)n1 194571065 POGNGBDZTYIZAN-UHFFFAOYSA-N 248.286 1.078 0 50 BDAA Cc1ccnc(NC(=O)[C@H]2CCCO[C@H]2C)n1 194683879 LTAPWKDEECTTCB-UWVGGRQHSA-N 235.287 1.539 0 50 BDAA CN1CCN(c2ccc(C(F)(F)F)cn2)CC1 351258 BOIFDXWRPSEUMD-UHFFFAOYSA-N 245.248 1.852 0 50 BDAA in-vitro CCN(CCO)C(=O)Nc1ccccc1 395330 BZKDYAKOQWQTGG-UHFFFAOYSA-N 208.261 1.533 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CC[C@]2(C1)OCC[C@@H]2O 110915314 HJHRVJQXPJUTBU-JOYOIKCWSA-N 243.303 1.147 0 50 BDAA c1cnc(N[C@@H]2CCN3CCC[C@H]3C2)cn1 228182453 ANAZDIGVXWZBJE-MNOVXSKESA-N 218.304 1.515 0 50 BDAA O=C(NCc1cccnc1)c1cc(F)c[nH]1 334502459 PUNCKMYMCNTNDU-UHFFFAOYSA-N 219.219 1.479 0 50 BDAA CCc1nocc1CN1C[C@H](N)C2(CCC2)C1 1615058239 MNOGMELPMRGUJR-LBPRGKRZSA-N 235.331 1.550 0 50 BDAA Cc1ccsc1/C=c1\sc2ncnn2c1=O 12341298 FZXGDHIJMAVCSO-YWEYNIOJSA-N 249.320 1.069 0 50 BDAA CC[C@H](Oc1ccccc1)C(=O)/N=c1\[nH]cn[nH]1 18194097 SQVZQJUUHCTTGC-JTQLQIEISA-N 246.270 1.023 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2CC[C@H]1[C@@H]2N 100133125 KBFKGKCNVPZMHL-HRDYMLBCSA-N 212.293 1.343 0 50 BDAA in-vitro CC(C)N(CC(=O)O)C(=O)OC(C)(C)C 15443030 VDWLWSLMCAPRCS-UHFFFAOYSA-N 217.265 1.717 0 50 BDAA in-vitro C[C@@H]1CN(C[C@H](O)COC(C)(C)C)C[C@@H](C)O1 20725999 FDYNXVJAZKQTGN-UTUOFQBUSA-N 245.363 1.272 0 50 BDAA CSc1ccc(S(N)(=O)=O)cc1 33640394 DKCWFFVGFICMGR-UHFFFAOYSA-N 203.288 1.056 0 50 BDAA in-vitro O=C([C@H]1C=CCN1)N(Cc1cccnc1)C1CC1 1857689266 LOSIAIPXMKBWBC-CYBMUJFWSA-N 243.310 1.101 0 50 BDAA CCOC(=O)c1cccc(OC[C@H](C)N)c1 1857780522 NOMAXEMRGFAMPY-VIFPVBQESA-N 223.272 1.589 0 50 BDAA O=C(O)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)N1CCCC1 100799934 YLFMXKNMYTYVQE-NAKRPEOUSA-N 237.299 1.356 0 50 BDAA C[C@@H]1CC[C@H]2[C@@H](CCCN2CC(=O)O)C1 230273731 LHKUHVNVIRULBI-VWYCJHECSA-N 211.305 1.972 0 50 BDAA CCNc1ccnc(N[C@H]2CCCC[C@@H]2O)n1 65398448 NGOZMJMTJKIDHT-UWVGGRQHSA-N 236.319 1.624 0 50 BDAA CNc1c(OC)cc(C(=O)OC)cc1[N+](=O)[O-] 221533487 YIRXEGUDDPQTBF-UHFFFAOYSA-N 240.215 1.432 0 50 BDAA COC(=O)c1cc(Cl)c(C)nc1N 259932495 DMKJWFOZMXKAEX-UHFFFAOYSA-N 200.625 1.412 0 50 BDAA O=C1NCCC[C@H]1C(=O)N1CCc2ccccc21 317884 ZUSMZDHISPEQMU-LLVKDONJSA-N 244.294 1.102 0 50 BDAA COc1cc2c(cc1-c1ccnn1C)OCO2 2356169823 HZHULWRMXLZVEP-UHFFFAOYSA-N 232.239 1.824 0 50 BDAA C[C@@](CC(=O)O)(C(=O)O)c1ccccc1 4122119 ZQVXSSDWCRHKPX-NSHDSACASA-N 208.213 1.504 0 50 BDAA in-vitro CC(=O)c1cccc(NC(=O)C(=O)NC(C)C)c1 4839396 XNNNBXTZNXXXEQ-UHFFFAOYSA-N 248.282 1.352 0 50 BDAA COc1ccc(Cn2nc(C)cc2N)cc1 6477785 NSEQDDGTNOMRHQ-UHFFFAOYSA-N 217.272 1.831 0 50 BDAA O=C1CN(Cc2cccc(Cl)c2)CCN1 7844247 DFYBXYFSVBPKPV-UHFFFAOYSA-N 224.691 1.272 0 50 BDAA CNC(=S)Nc1ccc2nc(N)sc2c1 8654503 VAMATGLZIRPCCP-UHFFFAOYSA-N 238.341 1.795 0 50 BDAA CC(=O)[C@H](C)Oc1cc(C(F)(F)F)nn1C 1405153 STMGFEUCLBNCEY-LURJTMIESA-N 236.193 1.795 0 50 BDAA O=C(NCCCn1ccnc1)[C@H]1C[C@H]2CC[C@H]1C2 101752134 AMPGTEOZFIESHK-AVGNSLFASA-N 247.342 1.826 0 50 BDAA CC(C)(C)OC(=O)N1CC2(CC(O)C2)C1 64033598 UMXXHZDEAZUQKZ-UHFFFAOYSA-N 213.277 1.378 0 50 BDAA Cc1cc(Cl)nc([C@H](C)S(C)(=O)=O)n1 124367254 JJRHUGBHLANAGX-LURJTMIESA-N 234.708 1.544 0 50 BDAA COC(=O)c1nnn(-c2cccc(C)c2)c1O 4343014 LNYDBQXWSNCVDP-UHFFFAOYSA-N 233.227 1.068 0 50 BDAA O=C(O)C1CCN(c2ccccc2)CC1 33637388 IXLCEJNZWAYHPL-UHFFFAOYSA-N 205.257 1.988 0 50 BDAA O=C(c1ccon1)N1CCOc2ccccc21 128400626 FXFPESMIKMIVPX-UHFFFAOYSA-N 230.223 1.714 0 50 BDAA COc1ccc(-c2ccc(C(N)=O)cc2)nn1 32577744 YBKYVFIQGMNFFL-UHFFFAOYSA-N 229.239 1.251 0 50 BDAA C[C@@H](Cc1ccccc1)NNCCCN(C)C 71773108 XGIITDYLRBIRTB-ZDUSSCGKSA-N 235.375 1.664 0 50 BDAA Cc1ccccc1C(=O)N1C[C@@H](C)[C@H](C(N)=O)C1 284976072 XFWGVVNPFWVCMM-ZYHUDNBSSA-N 246.310 1.188 0 50 BDAA O=C(O)[C@H]1[C@@H](C(=O)N2CCCCC2)[C@H]2C=C[C@H]1C2 221609831 IXKXWOPQJSDTFX-FIQHERPVSA-N 249.310 1.522 0 50 BDAA CC(C)c1nc(CN2CC[C@H]3CNC[C@H]32)co1 426445459 GVGXBKUBVFKCPC-CMPLNLGQSA-N 235.331 1.592 0 50 BDAA C[C@H]1CO[C@@H](c2ccccc2)CN1CC(=O)O 265289671 ZDAVURGEUUEMDE-CMPLNLGQSA-N 235.283 1.533 0 50 BDAA CCOC(=O)c1nc(N)ccc1Cl 95496111 KHRUQEGBTCKPMF-UHFFFAOYSA-N 200.625 1.494 0 50 BDAA O=C(C[C@@H]1CCc2ccccc21)N1CC(O)C1 91756940 PCXXGFUPMDZLQE-NSHDSACASA-N 231.295 1.310 0 50 BDAA NS(=O)(=O)c1ccc(F)c(Cl)c1Cl 263625390 ZLUQAFZQKIUTCZ-UHFFFAOYSA-N 244.074 1.780 0 50 BDAA OCCCN1CCC=C(Br)C1 281547141 BTZUDRVTIIOJAU-UHFFFAOYSA-N 220.110 1.353 0 50 BDAA Cc1nnc(N(C)[C@H]2CCN(C)C2)c(C#N)c1C 386147848 CAUWZUFDBDHPCC-NSHDSACASA-N 245.330 1.105 0 50 BDAA Cc1ocnc1CNCc1cccnc1N(C)C 1875284813 ODZMNVUOMOIYAX-UHFFFAOYSA-N 246.314 1.734 0 50 BDAA O=CNCCc1ccc(Br)cc1 44122768 MVBSTLOVKYCSCX-UHFFFAOYSA-N 228.089 1.738 0 50 BDAA CNC(=O)c1cccc2c(C(=O)O)cccc12 958718003 SYPPEMBEOFUBAA-UHFFFAOYSA-N 229.235 1.898 0 50 BDAA CNc1cc(CNc2nccc(OC)n2)ccn1 895255864 QTPKDNAXZNIUGZ-UHFFFAOYSA-N 245.286 1.534 0 50 BDAA CC[C@@H](C)N1CCN(Cc2cccnc2)CC1 19499949 ZVXYMPPYQQYSID-CYBMUJFWSA-N 233.359 1.998 0 50 BDAA O=C(c1cn(-c2ccccc2)nn1)N1CC=CC1 1468753626 JPUFHWOTSJVCDG-UHFFFAOYSA-N 240.266 1.279 0 50 BDAA CCOC(=O)Cc1noc(C(F)(F)F)n1 95740512 ANQHFNKAJHMJDY-UHFFFAOYSA-N 224.138 1.194 0 50 BDAA in-vitro NC(=O)NCc1ccc(Cl)cc1F 204620996 LUJBYOIQNWQHFC-UHFFFAOYSA-N 202.616 1.647 0 50 BDAA C[C@@H]1OCC[C@@H]1Sc1nccn2cnnc12 271451654 YWQIOQUFJSVUGX-YUMQZZPRSA-N 236.300 1.394 0 50 BDAA C[C@H](CSC(C)(C)C)NCC[S@](C)=O 167813594 XATDPMOSFHNKPS-YMTOWFKASA-N 237.434 1.875 0 50 BDAA CCC1CCN(C(=O)CN2CCOC2=O)CC1 585129547 NJBYTPRFKPJGJX-UHFFFAOYSA-N 240.303 1.087 0 50 BDAA COC(=O)N1C[C@H]2C=C[C@H]1[C@H](c1noc(C)n1)C2 585120614 YDKLIRZJZXSTIN-AEJSXWLSSA-N 249.270 1.488 0 50 BDAA Cc1cnc(CN(C2CCC2)[C@@H](C)C(=O)O)nc1 659795217 SILCEPFATNEQRL-JTQLQIEISA-N 249.314 1.613 0 50 BDAA C[C@H](NC(=O)[C@H]1CCCN1C1CC1)c1ccc[nH]1 787476479 SWYKQWJHMAYBFL-GXFFZTMASA-N 247.342 1.819 0 50 BDAA Cc1ccnc(N2CC(=O)N[C@H]3CCCC[C@H]32)n1 225310442 PQTLQUKZNBAUIO-WDEREUQCSA-N 246.314 1.032 0 50 BDAA C=CC(=O)N[C@@H](c1cccnc1)c1cnn(C)c1 1875368863 SHACAFCRPYNHBM-ZDUSSCGKSA-N 242.282 1.207 0 50 BDAA CNC(=S)NC(=N)N1CCc2ccccc2C1 1848442578 BDXQJYYKEWIZJE-UHFFFAOYSA-N 248.355 1.073 0 50 BDAA COC(=O)C(C)(C)[C@H](N)c1ccccc1 34597319 CMWWHIMPISTSBA-SNVBAGLBSA-N 207.273 1.886 0 50 BDAA in-vitro OC[C@H](Cc1ccccc1)N1CCCC1 164516615 BHXUQFUAJAYUGO-ZDUSSCGKSA-N 205.301 1.686 0 50 BDAA C[C@@H](Oc1ccc(F)cc1F)C(N)=O 12380306 MIRDRIWXXRSWCU-RXMQYKEDSA-N 201.172 1.217 0 50 BDAA O=c1cc(-c2ccccc2)nc2n1CCCN2 164970095 RVFRIAOQGWSUTQ-UHFFFAOYSA-N 227.267 1.726 0 50 BDAA C=CC(=O)NCc1nc(C2CC2)cs1 820437536 SRKPXOAELAAIHQ-UHFFFAOYSA-N 208.286 1.823 0 50 BDAA CCc1ccccc1N1C[C@@H](C(=O)O)CC1=O 266680 GFEHBRAXQVGPQH-JTQLQIEISA-N 233.267 1.687 0 50 BDAA in-vitro Cc1cc2c(=O)[nH]c(-c3ccncn3)nc2s1 225566486 APJVCPLORGRQIS-UHFFFAOYSA-N 244.279 1.750 0 50 BDAA CCCN(C)CC(=O)Nc1ccsn1 1650849063 RZLQVQAEUKJADR-UHFFFAOYSA-N 213.306 1.423 0 50 BDAA Cc1ccncc1Cn1ccccc1=O 1875290065 OAJOHNOJMDTONO-UHFFFAOYSA-N 200.241 1.600 0 50 BDAA O=C1[C@@H]2CC=CC[C@H]2C(=O)N1Cc1ccco1 101078942 MPUVVJMQSRYYHW-GHMZBOCLSA-N 231.251 1.731 0 50 BDAA CCS(=O)(=O)Nc1ccc(OC)cc1C 6706637 LFEIBJKTGSNQLM-UHFFFAOYSA-N 229.301 1.765 0 50 BDAA Cc1ocnc1C(=O)NC1(C(=O)O)CCCC1 237688075 XAXARMMZTWWTIB-UHFFFAOYSA-N 238.243 1.110 0 50 BDAA O=C(NCc1cccc(CO)c1)[C@@H]1CC12CC2 421785771 LKHUJKRKDKIZQB-LBPRGKRZSA-N 231.295 1.595 0 50 BDAA C[C@H](O)CCN1CCC(F)(F)[C@@H](C)C1 336253985 FNMITLZAWBSSOL-IUCAKERBSA-N 207.264 1.734 0 50 BDAA CCCc1ncc(C[n+]2ccccc2C)c(N)n1 934 IPZFPROOBOUEIG-UHFFFAOYSA-N 243.334 1.656 0 50 BDAA in-man C[C@@H]1N[C@@H](C(=O)O)Cc2c1[nH]c1ccccc21 37832 ZUPHXNBLQCSEIA-WRWORJQWSA-N 230.267 1.828 0 50 BDAA endogenous,in-man COc1cc(Nc2ncnc(N)n2)cc(OC)c1 89529 RNNWPZQYCVISAL-UHFFFAOYSA-N 247.258 1.215 0 50 BDAA [O-][n+]1cccc([C@H](O)c2ccccc2)c1 336974 MPRKOTAWRBGXBQ-GFCCVEGCSA-N 201.225 1.402 0 50 BDAA COc1cccc(C2(O)CCNCC2)c1 811127 ACKHHBDZZHPXKZ-UHFFFAOYSA-N 207.273 1.266 0 50 BDAA O=C1NC2(CCCC2)NN1c1ccccc1 1078337 ZSHSJYQZWDDSFL-UHFFFAOYSA-N 217.272 1.991 0 50 BDAA c1ccc(CCSC2=NCCN2)cc1 1994464 PLFNLOALADUWDQ-UHFFFAOYSA-N 206.314 1.922 0 50 BDAA CS(=O)(=O)NC1CCCCCCC1 4614030 YEZIBVYRKAELOA-UHFFFAOYSA-N 205.323 1.649 0 50 BDAA Cc1ccccc1C[C@@H]1SC(=N)N=C1N 6504710 OGUZVOCKLHMGHI-VIFPVBQESA-N 219.313 1.945 0 50 BDAA CC(C)(C)[C@H](NC[Si](C)(C)C)C(N)=O 171951278 YVVZSYMSESBEOQ-MRVPVSSYSA-N 216.401 1.353 0 50 BDAA CCCc1cc(C(=O)NCCc2ncc[nH]2)[nH]n1 172993858 SESPIAXHAUQFAV-UHFFFAOYSA-N 247.302 1.058 0 50 BDAA Cc1nn(C)c(C)c1-c1noc(C)c1C(=O)O 307968970 YNHGHNGPOPSMHE-UHFFFAOYSA-N 235.243 1.699 0 50 BDAA CCn1ncnc1[C@H](C)NC1CCSCC1 65434196 YTYZJSNIADOVQR-VIFPVBQESA-N 240.376 1.844 0 50 BDAA O=c1ccc(-n2cnc3ccccc32)c[nH]1 65370587 VJYFJRUPNDRVBG-UHFFFAOYSA-N 211.224 1.714 0 50 BDAA CCN(CC)CCNC(=O)c1ccc(N)cc1 1530756 REQCZEXYDRLIBE-UHFFFAOYSA-N 235.331 1.340 0 50 BDAA biogenic,fda O=C(O)CNC(=O)c1cccc2ccccc12 2454766 YQHPVWRRSORYIV-UHFFFAOYSA-N 229.235 1.654 0 50 BDAA biogenic CC(C)NC(=O)c1ccc(-c2cncnc2)o1 32553466 YJNUDDCYUADCNN-UHFFFAOYSA-N 231.255 1.875 0 50 BDAA OC[C@@H]1COCCN1Cc1c(F)cccc1F 157276496 QZBACFJVQXPAMR-SECBINFHSA-N 243.253 1.158 0 50 BDAA COC(=O)[C@@H]1COCCN1Cc1ccccc1 38580669 YVELAJKOOJJTME-LBPRGKRZSA-N 235.283 1.060 0 50 BDAA in-vitro CC1(C)CO[C@@H](c2ccccc2)CN1C(=O)CN 157886136 YYVFLRPWOUTNFZ-GFCCVEGCSA-N 248.326 1.324 0 50 BDAA O=C(c1csc(O)n1)N1C[C@H]2CCC[C@H]21 334495556 PNUPYUKMDORJAS-HTRCEHHLSA-N 224.285 1.473 0 50 BDAA FCC1CN(c2nc(C3CC3)ns2)C1 334582815 XHKMSQUYNTULPU-UHFFFAOYSA-N 213.281 1.821 0 50 BDAA COC(=O)c1c(F)cc(NC(C)=O)cc1F 335056134 YKWXTHWYOLNOER-UHFFFAOYSA-N 229.182 1.710 0 50 BDAA CC(C)OCC(=O)N1CCC[C@](C)(F)C1 335039382 LEKGDBCUNQMKJR-NSHDSACASA-N 217.284 1.762 0 50 BDAA COC(=O)C[C@H]1Oc2ccc(F)cc2NC1=O 75883485 ITDOKYPPXGTTSO-SECBINFHSA-N 239.202 1.088 0 50 BDAA C[C@@H]1CSC[C@H]1NC(=O)N1CC(F)C1 335976915 UTLQQGJBEQWJAN-HTRCEHHLSA-N 218.297 1.101 0 50 BDAA O=C([C@@H]1CCC[C@@H](O)C1)N1CCC=C(F)C1 336503947 RBZRERARVXVGMX-MWLCHTKSSA-N 227.279 1.623 0 50 BDAA COC(=O)Cc1ncc(Cl)cc1F 97756801 PEADVXZKNZTETH-UHFFFAOYSA-N 203.600 1.590 0 50 BDAA O=C(C[C@H]1CCCO1)N1CCOC2(CCC2)C1 179432657 CXHWRODETOQQED-LLVKDONJSA-N 239.315 1.337 0 50 BDAA CC(C)(C)OC(=O)[C@@H](N)c1ccncc1 90587210 TWWJJUHZTPNNBP-VIFPVBQESA-N 208.261 1.423 0 50 BDAA CN(C)c1ccccc1-c1nc(N(C)C)n(C)n1 96162724 YFYQIPFVWLRNOC-UHFFFAOYSA-N 245.330 1.614 0 50 BDAA c1cc(C2CCOCC2)nc(C2CCNCC2)n1 259133709 QKPJSAQXTBRJCH-UHFFFAOYSA-N 247.342 1.838 0 50 BDAA Cc1cc(-c2cccc(O[C@H](C)C(N)=O)c2)n[nH]1 534671779 OVEXSGUJQYDWGT-SECBINFHSA-N 245.282 1.638 0 50 BDAA COCC1(CNC(=O)C2(C)COC2)CCCC1 456866815 IOXBOVZMLKSDAB-UHFFFAOYSA-N 241.331 1.346 0 50 BDAA C=CC(=O)N[C@H]1CCN(C(C)=O)c2ccccc21 863971485 VFCMANNKZBCRFI-LBPRGKRZSA-N 244.294 1.787 0 50 BDAA O=C(O)c1ccc(N2CCOCC2)c(Cl)c1 42684490 GZDHVZCNDDAJPE-UHFFFAOYSA-N 241.674 1.875 0 50 BDAA in-vitro C=CC(=O)N1CCOC[C@@H]1c1ccc(OC)cc1 1335866320 INRWLKDRWQOFMZ-CYBMUJFWSA-N 247.294 1.781 0 50 BDAA Cc1cnc(N2CCC[C@]3(CCO3)CC2)nc1 1776005487 JTSXCFCLEXEKOA-CYBMUJFWSA-N 233.315 1.934 0 50 BDAA CC(=O)N1CC[C@H](CN(C)C[C@@H]2C[C@@H]2C)C1 221936362 ANHIYMXWLVCGTF-UHTWSYAYSA-N 224.348 1.443 0 50 BDAA C/C=C(\C)C(=O)O[C@H]1CCCS(=O)(=O)C1 222008654 RHEVHMMTGKDOIZ-IPQKIJNHSA-N 232.301 1.073 0 50 BDAA Cc1nnc([C@H](C)OC(=O)C2CCOCC2)o1 1318138137 GKTAFNRHVCJKNP-ZETCQYMHSA-N 240.259 1.409 0 50 BDAA CCOC(=O)c1nc(NC(=O)[C@H](C)CC)c[nH]1 170614483 LCVNGTPTFJYHHA-SSDOTTSWSA-N 239.275 1.571 0 50 BDAA O=C(Cc1ccoc1)NC1(c2nc[nH]n2)CCC1 579150301 BUWVJHNFTIBCRY-UHFFFAOYSA-N 246.270 1.136 0 50 BDAA CO[C@H]1CN(C)C[C@@H]1NCc1cccc(C)c1 1857735759 AIYRAZBOSVXDGO-KBPBESRZSA-N 234.343 1.414 0 50 BDAA Cn1nnc(NC(=O)c2cc3ccccc3o2)n1 530318 JOQMOMDHTFJRAC-UHFFFAOYSA-N 243.226 1.209 0 50 BDAA CCc1cccc(C(=O)NC2CCN(C)CC2)n1 334610942 KJGHJVDTVCZKGV-UHFFFAOYSA-N 247.342 1.468 0 50 BDAA NC1(C(=O)O)CC(COCc2ccccc2)C1 148034700 CCTNQVJGLNETLT-UHFFFAOYSA-N 235.283 1.395 0 50 BDAA CN(CCCC(=O)O)Cc1ccccc1 11952046 IRLUUHAUSAMJSR-UHFFFAOYSA-N 207.273 1.983 0 50 BDAA Nc1ccc2nccnc2c1Br 16123529 IRAOSCSPAYZRJE-UHFFFAOYSA-N 224.061 1.975 0 50 BDAA in-vitro CN(CCC[C@@H]1CCCO1)c1n[nH]c(=N)s1 1857678431 YDISLVBPPWPLLI-MRVPVSSYSA-N 242.348 1.346 0 50 BDAA N=c1cc(-c2nccn2C2CC2)cc[nH]1 1875241318 UMWVHECYRKQYEX-UHFFFAOYSA-N 200.245 1.693 0 50 BDAA CCc1ncnc(NCc2n[nH]cc2C)c1F 716475782 VWOUFQAAGAAHBH-UHFFFAOYSA-N 235.266 1.822 0 50 BDAA Cc1cn(C)nc1CN(C)C1CCC(N)CC1 723495393 PRDLJUOJPVXADK-UHFFFAOYSA-N 236.363 1.430 0 50 BDAA Cc1ocnc1-c1nnc2n1CCSCC2 2100544807 KCEVXODYFHAWOM-UHFFFAOYSA-N 236.300 1.531 0 50 BDAA COc1ccccc1C(=O)OC1CCN(C)CC1 383082 CQDYAFQUDQUTHZ-UHFFFAOYSA-N 249.310 1.946 0 50 BDAA Cc1ccc(C(=O)NCCN(C)C)c(C)c1 514567 NEYKIQGSEQXLLS-UHFFFAOYSA-N 220.316 1.595 0 50 BDAA CCN(CC)CCOC(=O)c1cccnc1 1678387 JVWOCHRRAWHKLT-UHFFFAOYSA-N 222.288 1.580 0 50 BDAA in-man CCc1cc(N)c(S(=O)(=O)O)cc1Cl 1574318 DJOIZOKQHNHZPN-UHFFFAOYSA-N 235.692 1.731 0 50 BDAA CSCC[C@@H](NC(=O)OC(C)(C)C)C(=O)O 2149574 IMUSLIHRIYOHEV-SSDOTTSWSA-N 249.332 1.717 0 50 BDAA in-vitro Cc1ccc(OCC(=O)NC2CC2)cc1C 2839377 DPRBPPMKLDVKBA-UHFFFAOYSA-N 219.284 1.961 0 50 BDAA CC1(C)CC(=O)C[C@@](O)(C(F)(F)F)O1 4005784 ZVRPZQYIAXSHFQ-ZETCQYMHSA-N 212.167 1.395 0 50 BDAA COC(=O)c1ccc(-n2ccnc2C)cc1 4024825 TYVOPBFKHBLUTR-UHFFFAOYSA-N 216.240 1.967 0 50 BDAA COc1cccc(OC)c1OCCN(C)C 4912990 LHYNOYNIFPOFLF-UHFFFAOYSA-N 225.288 1.644 0 50 BDAA Cc1nn2c(N)ncnc2c1-c1ccccc1 20134416 HITYZDNMSSSLOS-UHFFFAOYSA-N 225.255 1.682 0 50 BDAA O=Cc1cc(S(=O)(=O)O)ccc1Cl 114734860 FKBTZADMCXPVSF-UHFFFAOYSA-N 220.633 1.399 0 50 BDAA O=c1cnc2cc(C(F)(F)F)ccc2[nH]1 39268599 DJEISFASDVIILC-UHFFFAOYSA-N 214.146 1.942 0 50 BDAA O=C1CCc2ccc([N+](=O)[O-])cc2CN1 117920422 CXOVXZHJOPYFLG-UHFFFAOYSA-N 206.201 1.157 0 50 BDAA Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1CCO 9937365 XTNDTHXQZPNHLD-UHFFFAOYSA-N 236.246 1.148 0 50 BDAA O=C(Nc1cnc2n1CCCC2)C1CCNCC1 67560269 ILQATNPTJWMIPV-UHFFFAOYSA-N 248.330 1.158 0 50 BDAA CCOC(=O)[C@@H]1Cc2ccccc2[C@@H]1N 32099069 GOHUUMRCILRIOW-MNOVXSKESA-N 205.257 1.422 0 50 BDAA Cn1nc(C(=O)n2ccnc2)c2ccccc21 34505385 ACWOWQOLWCGQCZ-UHFFFAOYSA-N 226.239 1.458 0 50 BDAA O=C(O)CCC1CC(CCC(=O)O)C1 34180451 TYFMEVVSSPVMKW-UHFFFAOYSA-N 200.234 1.742 0 50 BDAA Nc1c(F)ccc(Br)c1C(=O)O 36752561 VZFVWAWYEGYHJI-UHFFFAOYSA-N 234.024 1.869 0 50 BDAA NC(=O)CN1CCc2c([nH]c3ccccc23)C1 126853296 AJHGOTYJBYJEOH-UHFFFAOYSA-N 229.283 1.011 0 50 BDAA F[C@H]1CCCN(c2ncnc3[nH]ccc23)C1 336438345 QSYGVQIPKLCKAM-QMMMGPOBSA-N 220.251 1.896 0 50 BDAA CN(C)C/C=C/C(=O)N[C@@H]1CCOC(C)(C)C1 492598799 VSFROZOCMKTWGL-MVIFTORASA-N 240.347 1.178 0 50 BDAA NCCc1cn2cc(C(F)(F)F)ccc2n1 36243581 JKNDDHPIHLMVTH-UHFFFAOYSA-N 229.205 1.854 0 50 BDAA Cn1ccc(CN2CCO[C@@H](CF)C2)c1 334859907 OTKNQECPSOHSEA-NSHDSACASA-N 212.268 1.195 0 50 BDAA Cc1cnc(NC(=O)NCC(F)F)s1 174155766 DZYRAPAMRAILQT-UHFFFAOYSA-N 221.232 1.838 0 50 BDAA Cc1cc(C(=O)N[C@@H]2CCCC[C@H]2F)no1 335201608 ULUSPBGLENYSJC-RKDXNWHRSA-N 226.251 1.994 0 50 BDAA CN1C[C@H](NC2CCCCCC2)CC1=O 335557185 QZTOWGPQPYRSFC-LLVKDONJSA-N 210.321 1.530 0 50 BDAA O=C(Nc1nncn1C1CC1)[C@H]1C[C@H]2C=C[C@H]1C2 291565190 CXEXXBZHFOJIJC-QXEWZRGKSA-N 244.298 1.764 0 50 BDAA C[C@@H](CNC(=O)c1ccno1)Oc1cccnc1 221181932 SEJOIEHJRIZCNS-VIFPVBQESA-N 247.254 1.267 0 50 BDAA O=S1(=O)CCc2nc(Cl)nc(Cl)c21 224555595 ALERZAHSJDWNKK-UHFFFAOYSA-N 239.083 1.113 0 50 BDAA CCNC(=O)[C@@H](Nc1cnccn1)C(C)C 293158152 RYCPTCHFVSPKJK-JTQLQIEISA-N 222.292 1.049 0 50 BDAA COc1cc(O[C@H]2C[C@H](N)C2)ccc1F 261493721 HVEKPIMBOGFEQF-XWEPSHTISA-N 211.236 1.703 0 50 BDAA CC(C)NS(=O)(=O)Cc1ccccc1 29841 HFQLWLOLJSZFLP-UHFFFAOYSA-N 213.302 1.514 0 50 BDAA C=CC(=O)N1CCC[C@H](C[C@@H]2CCOC2)C1 952884506 HQHDVXVYBREPJV-NEPJUHHUSA-N 223.316 1.838 0 50 BDAA C=CC(=O)N(C)C[C@@]1(O)CCc2ccccc21 1875368504 WEXWPKSTBRAGAH-AWEZNQCLSA-N 231.295 1.465 0 50 BDAA Brc1nccc2nccnc12 72265855 DTMRVXGSWHHFQM-UHFFFAOYSA-N 210.034 1.787 0 50 BDAA in-vitro COC(=O)c1ccc2c(c1)OC(F)(F)O2 44199577 MYEOSTSAKCEVAS-UHFFFAOYSA-N 216.139 1.795 0 50 BDAA in-vitro COCCO[C@@H](C)c1nnc2n1CCCC2 887283003 MDIGIQLEDIAKTL-VIFPVBQESA-N 225.292 1.338 0 50 BDAA CC1(C)O[C@H]2[C@@H]3C[C@H](C[C@@H]3C(=O)O)[C@H]2O1 1772718126 UPTFOLCCJKRLIA-ZEBDFXRSSA-N 212.245 1.247 0 50 BDAA Ic1ncnc2[nH]ccc12 85210318 UEUGYIMGLFJGGX-UHFFFAOYSA-N 245.023 1.563 0 50 BDAA in-vitro C[Si](C)(c1cccnc1)c1ccccc1CO 169745236 WDXRXEGRGZUQCL-UHFFFAOYSA-N 243.382 1.397 0 50 BDAA in-vitro CCCCN(CCCC)C(=O)c1cc(=O)[nH][nH]1 170223761 PNRXNQHBKQVSOX-UHFFFAOYSA-N 239.319 1.745 0 50 BDAA CCCNC(=O)COc1ccsc1C(C)=O 170617983 NCTQVFQHRWQGNH-UHFFFAOYSA-N 241.312 1.856 0 50 BDAA CC[C@H](C)OCC(=O)Nc1cnns1 170605797 POUAOMQKTHLCKU-LURJTMIESA-N 215.278 1.292 0 50 BDAA C=CC(=O)N1CC(C)(C)[C@H]1c1nccn1C 585086883 LAMYWGUDPORSNR-SNVBAGLBSA-N 219.288 1.516 0 50 BDAA CC1(C)C[C@@H]1C(=O)NCCc1ccco1 151633306 HGWXEFUOTVSRSM-SNVBAGLBSA-N 207.273 1.984 0 50 BDAA c1cn([C@H]2COC3(CCNCC3)C2)c(C2CC2)n1 1875250788 HSBRYDJNPGVJGI-GFCCVEGCSA-N 247.342 1.844 0 50 BDAA O=Cc1cc2c(cc1Br)OCO2 78233 CSQUXTSIDQURDV-UHFFFAOYSA-N 229.029 1.990 0 50 BDAA biogenic,in-vitro O[C@H]1CC[C@](O)(c2ccc(F)cc2)CC1 101369588 LEYQCJCNRKYKCD-TXEJJXNPSA-N 210.248 1.948 0 50 BDAA CC(C)[C@H]1CN(c2nccs2)C[C@@H]1C(=O)O 709914008 KUPGNVCROBUVPI-BDAKNGLRSA-N 240.328 1.936 0 50 BDAA CN(C(=O)C(F)(F)F)C(=O)C(F)(F)F 1845829 AWGBWLXGUPTXHF-UHFFFAOYSA-N 223.072 1.096 0 50 BDAA in-vitro COCCCN(CCCN)Cc1ccco1 2887716 NNEIPPGWCDZOCN-UHFFFAOYSA-N 226.320 1.467 0 50 BDAA COc1ccnc(O[C@@H]2CC[C@H](C)NC2)c1 309566255 SYEAURRKSHNDMX-GXSJLCMTSA-N 222.288 1.610 0 50 BDAA CCN(CC)C(=O)c1ccc(C(=O)OC)cc1 10454257 VIAKIQCYAUHJIQ-UHFFFAOYSA-N 235.283 1.955 0 50 BDAA in-vitro Cn1ncc2cc(OC3CCNCC3)ccc21 35287433 AOWCIGBTTCNJIW-UHFFFAOYSA-N 231.299 1.704 0 50 BDAA in-vitro CC(C)(CN1C[C@H](O)[C@@H](F)C1)N1CCCCC1 1616097124 RLNBEYXYVONTNM-RYUDHWBXSA-N 244.354 1.266 0 50 BDAA CSCC[C@H](CO)NC(=O)OC(C)(C)C 2560043 IPIBDQMAIDPJBU-MRVPVSSYSA-N 235.349 1.625 0 50 BDAA in-vitro C[C@H]1NCCN(C(=O)OC(C)(C)C)[C@@H]1C 12357175 RMTXPZPWCLGBFD-RKDXNWHRSA-N 214.309 1.604 0 50 BDAA in-vitro COC(=O)c1ccc2sc(N)nc2c1 20134536 VFVMLBHOCLBUOG-UHFFFAOYSA-N 208.242 1.665 0 50 BDAA in-vitro Cc1nnc(NC(=O)c2ccncc2)s1 1308275 CVRBZBXEFHBYPG-UHFFFAOYSA-N 220.257 1.494 0 50 BDAA O=C(O)CN1CCC[C@@H](N2CCCCCC2)C1 238159147 OQTMSKXVMHVHPK-GFCCVEGCSA-N 240.347 1.411 0 50 BDAA O=S(=O)(NCc1ccccn1)c1ccccc1 29395 ATNMJYCSSCNVMR-UHFFFAOYSA-N 248.307 1.560 0 50 BDAA OC1(c2ccc(Cl)cc2)CCNCC1 132448 LZAYOZUFUAMFLD-UHFFFAOYSA-N 211.692 1.911 0 50 BDAA world O[C@H]1CCCN(Cc2ccccc2F)C1 238218 WYDTVQAJCGVUPS-NSHDSACASA-N 209.264 1.782 0 50 BDAA Cc1nc2sc3c(c2c(=O)n1N)CC[C@@H](C)C3 291867 CRMSMSNBTURPKP-ZCFIWIBFSA-N 249.339 1.605 0 50 BDAA C[C@H](C(=O)O)c1nn(C)c(=O)c2ccccc12 334980 LJHCOVCVTPGZNT-ZETCQYMHSA-N 232.239 1.122 0 50 BDAA CN(C)C[C@@H](O)[C@H]1CCOC(C)(C)C1 374801 JIWIONXENNGZDF-VHSXEESVSA-N 201.310 1.114 0 50 BDAA biogenic CCC[C@@H](C)c1nnc(NS(C)(=O)=O)s1 614967 AHBLXQZDNPVMHC-ZCFIWIBFSA-N 249.361 1.813 0 50 BDAA COc1cccc(CN2CCC[C@@H]2CO)c1 759082 ABXNXRUVNACULP-GFCCVEGCSA-N 221.300 1.652 0 50 BDAA CCC[C@@H](CO)NC(=O)OC(C)(C)C 2541662 GCBVZHIDLDHLOF-QMMMGPOBSA-N 203.282 1.672 0 50 BDAA Cc1ccc(N[C@H]2CCS(=O)(=O)C2)cc1 3865853 OYIYNRJSSMVTOA-NSHDSACASA-N 225.313 1.594 0 50 BDAA C[C@@]12C=CC(=O)N1[C@@H](c1ccccc1)CO2 4262441 UFQSRYWJCHFOQX-DGCLKSJQSA-N 215.252 1.873 0 50 BDAA OCCOc1ccc(Br)cc1CO 4694357 YSKINKWMKLJUMS-UHFFFAOYSA-N 247.088 1.313 0 50 BDAA CN1CCC(NC(=O)c2ccco2)CC1 4777391 QPIQYPHLLBEUNY-UHFFFAOYSA-N 208.261 1.104 0 50 BDAA O=c1[nH]c(N2CCCCC2)nc2c1CCCC2 8606836 WWJZPDZHIQEJKN-UHFFFAOYSA-N 233.315 1.639 0 50 BDAA O=S1(=O)C2(Cl)C=C[C@H]3[C@H](C=C2)C31Cl 101038092 YZJARSQPHZJMDQ-LHZZQDSXSA-N 237.107 1.657 0 50 BDAA Cc1ccc(OC/C=C/CN2CCNCC2)cc1 23114628 FWSAPHFNDZMQKQ-NSCUHMNNSA-N 246.354 1.835 0 50 BDAA C[C@@H]1CC[C@H](C(=O)N2CCOc3ccncc32)O1 119873382 OPCVVSAPFTWSFL-BXKDBHETSA-N 248.282 1.375 0 50 BDAA Cc1ccc2oc(N3CCC(N)CC3)nc2n1 22637910 NVBQPBYJCQAEAM-UHFFFAOYSA-N 232.287 1.459 0 50 BDAA C[C@@]1(NC(=O)c2ncccc2O)CCCOC1 230949869 VTABVJNGFOABEU-GFCCVEGCSA-N 236.271 1.086 0 50 BDAA Nc1nccc(-c2cccc(CO)c2)n1 67850738 ODLAPHMZVRNDRX-UHFFFAOYSA-N 201.229 1.218 0 50 BDAA Cc1ccc(N[C@@H]2C[C@@H](O)[C@H](CO)O2)cc1C 235224 AOQSVYINZVHXNI-AGIUHOORSA-N 237.299 1.184 0 50 BDAA CN/C(=C/[N+](=O)[O-])NCc1ccc(Cl)nc1 4110203 HVEUAXZJMGUHAT-TWGQIWQCSA-N 242.666 1.120 0 50 BDAA Cc1cc(C2CCC2)nc(N2CC[C@H](N)C2)n1 71745980 IERLVDRURRWREV-NSHDSACASA-N 232.331 1.590 0 50 BDAA Fc1cccnc1N1CCOCC2(CC2)C1 335368900 MRCDJQJUENNWQZ-UHFFFAOYSA-N 222.263 1.838 0 50 BDAA CC1(C(=O)N[C@@H]2CCC[C@@H](F)C2)COC1 335410798 VKNNKZXNPFIUJM-RKDXNWHRSA-N 215.268 1.420 0 50 BDAA NC(=O)NCC(F)(F)c1ccccc1 336022378 OVUBVBRNYKWNMT-UHFFFAOYSA-N 200.188 1.447 0 50 BDAA O=C(NC[C@H]1CCSC1)[C@H]1CC1(F)F 336261413 AYUYAOGPWIAHFE-RNFRBKRXSA-N 221.272 1.511 0 50 BDAA O=C(O)c1ccc(Nc2ccncn2)cc1 40862631 FKECEBLGXULLNS-UHFFFAOYSA-N 215.212 1.918 0 50 BDAA CC[C@@]1(c2ccc(OC)c(C)c2)NC(=O)NC1=O 41583546 JCLBGUXDOASRGJ-ZDUSSCGKSA-N 248.282 1.448 0 50 BDAA CCCCCC[C@@H](N)COCCOC 232960295 WZNUSOKAWGXODA-LLVKDONJSA-N 203.326 1.947 0 50 BDAA CCc1ncc(C(=O)N2CCC[C@H]2COC)cn1 95353258 REXWJPNSUVPKOV-NSHDSACASA-N 249.314 1.290 0 50 BDAA COC(=O)[C@@](N)(CC(C)C)C(F)(F)F 238388140 PGRWGPVCYZUHEJ-ZETCQYMHSA-N 213.199 1.465 0 50 BDAA CCN[C@H](C)C(=O)c1cc(C)c2c(c1)OCO2 96024549 YCLKQJDSTUZDKJ-SECBINFHSA-N 235.283 1.904 0 50 BDAA in-vitro C[C@@]12CCN(Cc3c[nH]cn3)C[C@@H]1C2(F)F 298257283 LUOGBABCNTXCEW-VHSXEESVSA-N 227.258 1.887 0 50 BDAA O=C(NCCc1noc(C2CC2)n1)c1ccc[nH]1 299772632 ALVROYSLKSVEPF-UHFFFAOYSA-N 246.270 1.248 0 50 BDAA CCC1(CC)C[C@H]1CNC(=O)c1cncc(=O)[nH]1 822677198 SBKZNFMFKMKROZ-VIFPVBQESA-N 249.314 1.326 0 50 BDAA N=C1CC(=O)N(c2ccc(Cl)cc2F)N1 575602958 XSRRKODULMDMOD-UHFFFAOYSA-N 227.626 1.698 0 50 BDAA O=S(=O)(NC1CC1)c1ccc2[nH]ccc2c1 498050844 IPASSHAGIYIZJN-UHFFFAOYSA-N 236.296 1.609 0 50 BDAA O=C(O)CCc1ccccc1C(=O)NCC1CC1 585134110 FBZKCZLSQVPTDO-UHFFFAOYSA-N 247.294 1.844 0 50 BDAA COCC(C)(C)Nc1ncccc1-c1ncon1 824344083 CAOUNYCNSUKSNY-UHFFFAOYSA-N 248.286 1.969 0 50 BDAA Cc1cc(C(=O)O)ccc1S(C)(=O)=O 42684413 JVBNILACPMFONW-UHFFFAOYSA-N 214.242 1.097 0 50 BDAA in-vitro Cn1nc(C(=O)N[C@@H]2CC23CCC3)cc1C1CC1 874783160 JPQPHLJSFCDXFG-GFCCVEGCSA-N 245.326 1.970 0 50 BDAA C=CC(=O)N1CCC[C@H]([C@@H]2CCCCO2)C1 952884654 JMCQOWPYIANYAU-RYUDHWBXSA-N 223.316 1.980 0 50 BDAA O=C(OCC1CC1)C1(c2cc[nH]n2)CCC1 1875322760 GMPYDHNWBBAGMD-UHFFFAOYSA-N 220.272 1.785 0 50 BDAA CO[C@@H]1C[C@@H](c2ncc[nH]2)N(Cc2cc[nH]c2)C1 888079287 SVTBKMFWFKGCCT-NEPJUHHUSA-N 246.314 1.700 0 50 BDAA O=C(NCCc1cccc(O)c1)[C@H]1CCCO1 270263989 UNENGFRMDXFSPD-GFCCVEGCSA-N 235.283 1.230 0 50 BDAA C[C@H](Nc1cnccn1)[C@@H](O)Cc1ccccc1 301799036 VJGIKYYZCWFDCW-AAEUAGOBSA-N 243.310 1.881 0 50 BDAA Nc1ncc(Br)c(Cl)c1N 40435174 IWPLIMBNUFTLIL-UHFFFAOYSA-N 222.473 1.662 0 50 BDAA in-vitro CCC[C@H](C)C(=O)N1CCOC[C@@]12CCOC2 194439717 QYQLOSLUXFVAOM-AAEUAGOBSA-N 241.331 1.441 0 50 BDAA Cc1cccc(NC(=O)/C=C/C(=O)O)c1C 95708 VELSACLSCVPKNK-VOTSOKGWSA-N 219.240 1.883 0 50 BDAA in-vitro Cc1nc2sc(C(N)=O)c(N)c2c(C)c1C 69898 WSQCQUQIQLFVKF-UHFFFAOYSA-N 235.312 1.903 0 50 BDAA in-vitro O=C(NCCc1ccncc1)C(F)(F)F 151126 MESMLLFAWVXOFD-UHFFFAOYSA-N 218.178 1.303 0 50 BDAA COC(=O)[C@@H]1CC[C@H]1C(=O)NC(C)(C)C 408063300 PXHHEELCQBVDOG-HTQZYQBOSA-N 213.277 1.100 0 50 BDAA CCOC(=O)C(=O)Nc1ccc(Cl)cc1 1673386 JFAOXNRPSKOLNC-UHFFFAOYSA-N 227.647 1.842 0 50 BDAA in-vitro N[C@@H](C(=O)O)C(C(F)(F)F)C(F)(F)F 4266074 KRNSHCKTGFAMPQ-PVQJCKRUSA-N 225.088 1.139 0 50 BDAA in-vitro O=C(O)c1cnc(-c2ccccn2)nc1 19091373 PGHKQASEGLDCRU-UHFFFAOYSA-N 201.185 1.237 0 50 BDAA in-vitro CCCc1nnc(NC(=O)[C@@H]2CCNC2)s1 150727462 OJFGZRWIPFUMOH-SSDOTTSWSA-N 240.332 1.039 0 50 BDAA C[C@@H]1C(=O)N(CCc2ccccn2)C(=O)N[C@@H]1C 1615548914 OATGKPKCMGSCQP-VHSXEESVSA-N 247.298 1.201 0 50 BDAA Cc1cc2c(cn1)CN(C(=O)c1ncc[nH]1)C2 1857706304 PSBIOXZGENGMLS-UHFFFAOYSA-N 228.255 1.269 0 50 BDAA Cc1ccnc(NC(=O)[C@H](C)Cn2cncn2)c1 12420443 VMZLZWSJBDACER-SNVBAGLBSA-N 245.286 1.256 0 50 BDAA CCCc1nc(C)cc(N2CCN(C)CC2)n1 16606540 BIKVDJQIBMRATE-UHFFFAOYSA-N 234.347 1.489 0 50 BDAA CCNC(=O)Nc1ccc(OC)cc1OC 6698642 QAUCEILHMMDCOU-UHFFFAOYSA-N 224.260 1.845 0 50 BDAA CN1CCO[C@@H](Cn2ccnc2C2CCCC2)C1 1857740683 UOSSFWXMQCRAEA-CYBMUJFWSA-N 249.358 1.871 0 50 BDAA CCCNC(=O)[C@@]1(N)CCc2c(OC)cccc21 911952512 RTARFFVRGHOJLN-CQSZACIVSA-N 248.326 1.322 0 50 BDAA C[C@H]1CC[C@@H](CNC(=O)c2cn[nH]c2)C1 230505419 OYYYRMCDZVBESD-DTWKUNHWSA-N 207.277 1.576 0 50 BDAA Cc1n[nH]c(C)c1NC(=O)[C@H]1CCO[C@H](C)C1 271836308 GWOOZKGOUQJCMO-XCBNKYQSSA-N 237.303 1.780 0 50 BDAA Cc1ncn(CCN[C@H](C)CCN(C)C)c1C 670470922 FDSZPMKHBARVCR-LLVKDONJSA-N 238.379 1.430 0 50 BDAA CC(C)c1cc(=NC[C@@H](C)C[C@H](C)O)[nH]cn1 397754972 RKVCRUMYSSORRN-QWRGUYRKSA-N 237.347 1.841 0 50 BDAA COC(=O)c1cc2c(Cl)nc(C)cn2n1 409424348 YVHNHBJLUJHUJH-UHFFFAOYSA-N 225.635 1.478 0 50 BDAA CCOc1ccc(C(=O)Nn2cnnc2)cc1 29981 UEKNOUDIMUKKPT-UHFFFAOYSA-N 232.243 1.061 0 50 BDAA O=C(O)[C@@H]1CCCN1C(=O)OCc1ccccc1 105333 JXGVXCZADZNAMJ-NSHDSACASA-N 249.266 1.872 0 50 BDAA biogenic,in-vitro COC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccco1 315991 KWOUPVFFEMXNRB-SECBINFHSA-N 236.227 1.081 0 50 BDAA COC(=O)c1c(C(=O)OC)c2n(c1C)CCC2 3893654 VJABPNYCOZJQBE-UHFFFAOYSA-N 237.255 1.316 0 50 BDAA CCN(C(=O)CCC(=O)O)c1ccccc1 3196822 GEOJMCOUCPCJRT-UHFFFAOYSA-N 221.256 1.904 0 50 BDAA Cc1ccnc(N[C@H]2CCCC[C@@H]2CO)n1 225272152 XHWQMDACEFYAQO-MNOVXSKESA-N 221.304 1.748 0 50 BDAA CNC(=O)c1ccc(OC)c(Br)c1 9818433 JBCQEPXWGQKBBD-UHFFFAOYSA-N 244.088 1.817 0 50 BDAA O=C(O)c1cc(/C=C/c2csnn2)ncn1 134675431 UDZJEYWLOMOEJY-OWOJBTEDSA-N 234.240 1.197 0 50 BDAA CCO[C@H](CC)c1n[nH]c(=O)n1C(C)C 65528189 HZYCWDVKNKLZAT-MRVPVSSYSA-N 213.281 1.640 0 50 BDAA OCCOCCn1cc(C2CCCCC2)nn1 67946506 OURFAYVNACFKIY-UHFFFAOYSA-N 239.319 1.335 0 50 BDAA O=c1c2cc(F)c(F)cc2ncn1CCCO 63856830 UCFJKBODXYSEOR-UHFFFAOYSA-N 240.209 1.057 0 50 BDAA CC(C)NC[C@@H](O)c1cc(O)cc(O)c1 469 LMOINURANNBYCM-LLVKDONJSA-N 211.261 1.129 0 50 BDAA biogenic,fda CC(C)OC(=O)[C@@H]1CCn2ccc(C(=O)O)c21 39291830 FVHJZNYIGLNCFQ-SECBINFHSA-N 237.255 1.625 0 50 BDAA O=S(=O)(CCC1OCCO1)c1ccccc1 38237529 KKVFFPVBIMFUEZ-UHFFFAOYSA-N 242.296 1.223 0 50 BDAA O=C1CCC(=O)N2CCc3cccc1c32 38350758 HUZRDLIPCFTNIF-UHFFFAOYSA-N 201.225 1.552 0 50 BDAA CCOC(=O)CCCNC(=O)OC(C)(C)C 70225611 WZCBJEPDZSZUAF-UHFFFAOYSA-N 231.292 1.854 0 50 BDAA CO[C@H]1CCCN(C(=O)CC(C)(F)F)C1 336044072 FGILFOODHXUGTC-QMMMGPOBSA-N 221.247 1.669 0 50 BDAA CO[C@@H](CNC(=O)c1cn[nH]c1)C(C)(C)C 174776206 KFJTWZZCFMWUKZ-VIFPVBQESA-N 225.292 1.201 0 50 BDAA Cc1cnc(CN2CCC3(CCNCC3)C2)[nH]1 426497097 YGFCBWNFWJQJLY-UHFFFAOYSA-N 234.347 1.294 0 50 BDAA Cc1nn(C)cc1[C@@H](C)NC(=O)c1ccnnc1 178984109 ZWJMXLPZEYOYLK-MRVPVSSYSA-N 245.286 1.010 0 50 BDAA CN(C)C(=O)c1cccnc1-c1cnn(C)c1 426581038 UHWWFUJYNANHFZ-UHFFFAOYSA-N 230.271 1.184 0 50 BDAA CCOc1nc(Br)nn1COC 98213438 UEDBKVBNWMOGDL-UHFFFAOYSA-N 236.069 1.043 0 50 BDAA CCNc1ncc(-c2nc(CCOC)no2)cn1 95357084 LAFAIZNBZUGQGV-UHFFFAOYSA-N 249.274 1.147 0 50 BDAA CC(=O)N[C@@H]1CC=C(Br)S1 95628575 DBQHPOYNWYMQCU-LURJTMIESA-N 222.107 1.822 0 50 BDAA COC(=O)c1ccc2nc(Cl)nn2c1 261043509 DEKZVCMSESKALO-UHFFFAOYSA-N 211.608 1.169 0 50 BDAA Cc1noc(C)c1CCC(=O)Nc1nccn1C 622707169 BFAHUDKXTSUWLE-UHFFFAOYSA-N 248.286 1.596 0 50 BDAA COC(=O)c1c(F)cc(F)c(C(=O)OC)c1F 675050744 RMSVLEJJDALDNO-UHFFFAOYSA-N 248.156 1.677 0 50 BDAA CCc1cc(C)nc(NCc2ccnn2C)n1 680953490 XATUIMYFWQQGDZ-UHFFFAOYSA-N 231.303 1.693 0 50 BDAA O=C([C@H]1CCCO1)N1CCc2cc(F)cnc21 952882400 QNQQVOWMZHTGHX-SNVBAGLBSA-N 236.246 1.289 0 50 BDAA C=CC(=O)N[C@H]1CC(=O)N(c2ccccc2)C1 1335286695 FWHFHFDISRULMB-JTQLQIEISA-N 230.267 1.094 0 50 BDAA Cc1cc(O)ccc1CC(=O)NOC(C)C 1339279719 BYCCKWFZPKFEOW-UHFFFAOYSA-N 223.272 1.699 0 50 BDAA CC(C)(C)OC(=O)N1Cc2cc(=O)[nH]nc2C1 95628788 MLTOJIPVKVSXEM-UHFFFAOYSA-N 237.259 1.021 0 50 BDAA in-vitro O=C(NC1CC(CO)C1)OCc1ccccc1 95707245 BTMUCLCAHZZORQ-UHFFFAOYSA-N 235.283 1.684 0 50 BDAA in-vitro CCCN1CCC(N(C)CCN(C)C)CC1 19635852 HVZGGIOKVNVIEZ-UHFFFAOYSA-N 227.396 1.354 0 50 BDAA Nc1ncc(C(=O)O)cc1Br 40447937 UOUDHTBHPQJUPS-UHFFFAOYSA-N 217.022 1.125 0 50 BDAA in-vitro CNC(=O)[C@H](C)n1ccnc1-c1ccc(C)nc1 1875248659 DZDCUBQGDHUXAW-JTQLQIEISA-N 244.298 1.561 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2C[C@H](N)C[C@H]2C1 100132922 DPYIUHWPQGIBSS-MYJAWHEDSA-N 226.320 1.591 0 50 BDAA in-vitro Cc1ccc(OC2CN(CCCC(=O)O)C2)cc1 1529153273 AJECHTCDRFASEM-UHFFFAOYSA-N 249.310 1.923 0 50 BDAA c1nc2n(n1)C[C@H](N[C@@H]1CCC[C@H]3C[C@H]31)CC2 376758872 RVMXZYYYDUIPDQ-IRCOFANPSA-N 232.331 1.371 0 50 BDAA CC1=N[C@H](C)C(=O)Nc2cc(F)ccc21 1615057766 IWGPMWHTECDFLV-SSDOTTSWSA-N 206.220 1.975 0 50 BDAA CCOC(=O)Cc1cc(O)cc(O)c1C(C)=O 5855988 TURXCFUGBPBPRS-UHFFFAOYSA-N 238.239 1.406 0 50 BDAA biogenic,in-vitro CN1CCC(NC(=O)C2CCCC2)CC1 16604961 SFJRRRBEPJIQND-UHFFFAOYSA-N 210.321 1.387 0 50 BDAA Cn1cc(C(=O)O)c2c(Cl)ncnc21 33359290 SBCXKVHEWPXSRT-UHFFFAOYSA-N 211.608 1.320 0 50 BDAA in-vitro CC(C)N1CCC(NC(=O)c2cccnc2)CC1 12382558 WRNWFTDNZVHLMX-UHFFFAOYSA-N 247.342 1.684 0 50 BDAA Cc1coc(C)c1C(=O)N(CCO)C1CCC1 286812725 PSUJFFNLGYCXSL-UHFFFAOYSA-N 237.299 1.883 0 50 BDAA C[C@@]1(C(N)=O)CCCCN1Cc1ccccc1 185906609 FIOVRGIZXBNOLQ-AWEZNQCLSA-N 232.327 1.917 0 50 BDAA CSC1(CNCc2ncc(C)o2)CC1 308546659 OEBDTAIQOVUGAR-UHFFFAOYSA-N 212.318 1.968 0 50 BDAA Cc1ccnc(N2C(=O)OC(C)(C)[C@@]2(C)O)c1 51494 PWBAVXIURTVDQW-GFCCVEGCSA-N 236.271 1.834 0 50 BDAA Cn1nccc1-c1cc(N)cc2c1OCCO2 2325773087 RRMHKJRQNUYHGH-UHFFFAOYSA-N 231.255 1.441 0 50 BDAA Oc1nc(Cc2cn[nH]c2)nc2ccc(F)cc12 2325776503 SHGZTKQRKGOGBR-UHFFFAOYSA-N 244.229 1.788 0 50 BDAA COc1ccc(-c2cccc[n+]2[O-])cc1 399936 SYJUNMMVQXSSRR-UHFFFAOYSA-N 201.225 1.996 0 50 BDAA O=C(O)CCN1CCCc2ccccc21 4132184 BHSFGROFSZRPCD-UHFFFAOYSA-N 205.257 1.914 0 50 BDAA COC(=O)[C@@H]1CCC(=O)N1C(=O)OC(C)(C)C 4202561 FNTAOUUEQHKLIU-ZETCQYMHSA-N 243.259 1.086 0 50 BDAA in-vitro N[C@@H](C(=O)O)c1ccc(C(F)(F)F)cc1 4204143 FANMQHUKZBBELZ-SSDOTTSWSA-N 219.162 1.790 0 50 BDAA biogenic O=C(O)[C@@H]1CCN(c2ccc(F)cc2F)C1=O 6224565 XZCPPUWLPIPNED-SSDOTTSWSA-N 241.193 1.402 0 50 BDAA CC(C)[C@@H]1NC(=O)N(C2CCCCC2)C1=O 8804302 MSHPUFKUWHKRJN-JTQLQIEISA-N 224.304 1.896 0 50 BDAA COC(=O)/C=C(/Nc1ccc(C)cc1)C(=O)OC 102897164 BVRMGOKVXZJIDD-DHZHZOJOSA-N 249.266 1.637 0 50 BDAA CC(C)NC[C@H](O)c1ccc2c(c1)CCO2 55028865 ZYJHYHQUZKHUBG-LBPRGKRZSA-N 221.300 1.653 0 50 BDAA Cc1nc(C)c(C)c(N2C[C@@H]3CC[C@H](C2)[C@@H]3O)n1 102234936 ROBBGTHLCCWVRO-ITGUQSILSA-N 247.342 1.609 0 50 BDAA C[C@@H](CO)NCc1nc(C2CCCCC2)no1 65407636 LLWODLOQLZPKSO-VIFPVBQESA-N 239.319 1.588 0 50 BDAA COC(=O)[C@H](CSC)NC(=O)OC(C)(C)C 22056913 QSJXTKFREWNBLH-ZETCQYMHSA-N 249.332 1.416 0 50 BDAA Cc1ccc(S(=O)(=O)NC(C)(C)CO)cc1 22205774 QBPUUVJGICIHLG-UHFFFAOYSA-N 243.328 1.044 0 50 BDAA CSc1nc(-c2ccccc2)c[n+](C)n1 1560296 HFWDQBLOBYNNLE-UHFFFAOYSA-N 218.305 1.690 0 50 BDAA CC[C@@H](NS(C)(=O)=O)c1ccccc1C 72119154 BXPWEFZELHKAAG-LLVKDONJSA-N 227.329 1.995 0 50 BDAA O=C(O)[C@@H]1CN(Cc2ccoc2)C[C@H]1C1CC1 219597948 AGGABUNPUAEQMV-NWDGAFQWSA-N 235.283 1.822 0 50 BDAA CN(Cc1ccncc1F)[C@@H]1CCC[C@H]1O 336229249 UDBBUPADDPMRDO-VXGBXAGGSA-N 224.279 1.566 0 50 BDAA COC(=O)CCC1(CC(=O)OC)CC1 45028041 FSRNGXZDWQLKEA-UHFFFAOYSA-N 200.234 1.283 0 50 BDAA Cc1cc(C)c(O)c(N2C[C@@H](C(=O)O)CC2=O)c1 45953729 MAQYZUJZKBQIRF-VIFPVBQESA-N 249.266 1.447 0 50 BDAA CCOC(=O)c1n[nH]c2cccc(OC)c12 89196225 CBSJKHUWOGEFSW-UHFFFAOYSA-N 220.228 1.748 0 50 BDAA Nc1cc(NC2CCCCC2)[nH]c(=O)n1 238605753 GKUGHCDEAPZDGY-UHFFFAOYSA-N 208.265 1.097 0 50 BDAA CN(CC1CNC1)C(=O)OCc1ccccc1 95743386 JPQQERWCCAQHSS-UHFFFAOYSA-N 234.299 1.474 0 50 BDAA CC(C)(C)OC(=O)N[C@H]1C[C@H]2CC[C@@H]1N2 238189264 SENOIERVHIUDCX-VGMNWLOBSA-N 212.293 1.404 0 50 BDAA NC(=O)N[C@@H]1CCCOc2c(F)cccc21 182135301 NJUHOVRYXGGZPB-SECBINFHSA-N 224.235 1.708 0 50 BDAA Cc1ccnc(CNC(=O)C[C@@H]2CCOC2)c1 357370327 HNHJKAUGZXKENF-NSHDSACASA-N 234.299 1.433 0 50 BDAA CC(C)NC(=O)c1ccnc(-c2cncnc2)c1 534673444 IKDRPWXFBMLJTM-UHFFFAOYSA-N 242.282 1.677 0 50 BDAA Cc1[nH]nc2c1CN([C@@H](C)CC(C)(C)O)CC2 670460076 FWTFPDRGQFRVAZ-VIFPVBQESA-N 237.347 1.626 0 50 BDAA C=CC(=O)N1CCC[C@H](c2ccccn2)C1 863971370 QVKZZZJTQWUNML-NSHDSACASA-N 216.284 1.974 0 50 BDAA O=C(NC[C@@]12CCC[C@@H]1C2)[C@@H]1C[C@H]1c1cnc[nH]1 885989695 LNHIMNBYYGSYRE-BIAAXOCRSA-N 245.326 1.820 0 50 BDAA CCc1cc(N[C@@H]2CCC[C@H]2O)nc(C)n1 272907104 QVOWRGNGPNGFAE-GHMZBOCLSA-N 221.304 1.673 0 50 BDAA COc1cc(N[C@H]2CCNC2=O)ccc1F 187609859 VJZOVCGCRFCLJK-VIFPVBQESA-N 224.235 1.135 0 50 BDAA CO[C@@H]1CN(C(=O)c2cscn2)CC[C@H]1C 187939540 ZCVUUGSZYGMRNV-PSASIEDQSA-N 240.328 1.640 0 50 BDAA C[C@@H]1OCCC[C@@H]1C(=O)Nc1cn[nH]c1 188603343 LQHSTHHXXKRIJF-CBAPKCEASA-N 209.249 1.163 0 50 BDAA CO[C@H]1C[C@H](NS(=O)(=O)C2CC2)C12CCC2 562783803 LREGLAFRONEUSC-UWVGGRQHSA-N 245.344 1.026 0 50 BDAA Cc1cc(CNC(=O)/C=C/c2ccc(C)o2)n[nH]1 716127695 ARSNQWKHDUFINN-AATRIKPKSA-N 245.282 1.949 0 50 BDAA Cc1cc(C(=O)N2CCC[C@@H]2[C@@H](C)O)ns1 618925758 RHCMBDFXYVXNEK-PSASIEDQSA-N 240.328 1.437 0 50 BDAA NC(=O)Nc1cccc(Br)c1 2033099 DHMRSMNEKFDABI-UHFFFAOYSA-N 215.050 1.940 0 50 BDAA in-vitro Cc1ccc(N2CCN(C)CC2)c(N)c1 8702597 MDPCCBRUVCKNEY-UHFFFAOYSA-N 205.305 1.329 0 50 BDAA in-vitro CC(C)N(C)C(=O)[C@H](C)N[C@@H](C)[C@H]1CCCO1 241316801 LUZQYYNDCDZPIK-SDDRHHMPSA-N 242.363 1.399 0 50 BDAA CCc1ccccc1O[C@@H](C)C(=O)NC 20047709 OSYHDEUTNNJWOW-VIFPVBQESA-N 207.273 1.762 0 50 BDAA OC[C@H](O)COc1ccccc1Cl 398795 UEDJPYLQEIVDLD-ZETCQYMHSA-N 202.637 1.072 0 50 BDAA Cc1cnc(CNC(=O)Cc2ccsc2)cn1 1857690215 WTDCFRUMOGBHIK-UHFFFAOYSA-N 247.323 1.705 0 50 BDAA COc1ccc(C)cc1Nc1nc(=O)c(C)n[nH]1 13113932 ZBEFBVKQKAUCRJ-UHFFFAOYSA-N 246.270 1.534 0 50 BDAA c1cc2c(cc1CN1CCCC1)CNCCO2 169676637 AHIYQHNKUUPEGU-UHFFFAOYSA-N 232.327 1.764 0 50 BDAA CC1(C)OC(=O)[C@@H]2C(=O)O[C@]3(C)CC[C@@H]1[C@H]2C3 169703810 BOGWRXDLEWNHCD-WBPNIITGSA-N 238.283 1.670 0 50 BDAA biogenic C[C@H](N)C(=O)N1CCCc2ccccc21 11957594 HINSYONMYUFBCT-VIFPVBQESA-N 204.273 1.313 0 50 BDAA in-vitro O=C(O)/C=C/C(=O)Nc1ccc(F)cc1F 12341609 DVBSHLGHHLTWPZ-ONEGZZNKSA-N 227.166 1.544 0 50 BDAA in-vitro CN(CCc1cn[nH]c1)C[C@@H](O)c1cccnc1 1875291704 JBRMJSOBIWKELZ-CYBMUJFWSA-N 246.314 1.013 0 50 BDAA CCn1ncnc1CN(C)[C@@H](C)c1ccccn1 67880574 UESPCCIOEDSWJW-NSHDSACASA-N 245.330 1.886 0 50 BDAA COCc1nc(-c2cccc(N)c2)nn1C 2100473581 GXIBBFLOIUECMM-UHFFFAOYSA-N 218.260 1.211 0 50 BDAA c1ccc(N[C@@H]2CCN(c3ncccn3)C2)nc1 2325747847 XUUWXIDHBZSBNR-LLVKDONJSA-N 241.298 1.562 0 50 BDAA Cc1cc(Sc2ccccn2)nc(N)n1 73331 CQXRMUZXQOZFGH-UHFFFAOYSA-N 218.285 1.913 0 50 BDAA CC1CCN(C(=O)c2cnn3cccnc23)CC1 2884900 HDHATVQEFKSFRT-UHFFFAOYSA-N 244.298 1.601 0 50 BDAA CC(C)=CCC[C@@]1(C)OC(=O)N[C@@]1(C)O 3672212 UWLBQWQXNGKNBD-MNOVXSKESA-N 213.277 1.940 0 50 BDAA O=C(O)[C@@H]1C[C@@H](Cc2cccc(Cl)c2)CN1 4241330 VYYRVGOYRWQGAF-KOLCDFICSA-N 239.702 1.945 0 50 BDAA Cc1c(CNC(=O)[C@H]2CC2(C)C)cnn1C 119436541 SRJDFKMZAXPBCH-SNVBAGLBSA-N 221.304 1.391 0 50 BDAA O=C1CCN(C(=O)Nc2ccc(Cl)cc2)N1 1395497 HVWGIAVNWBPPMV-UHFFFAOYSA-N 239.662 1.609 0 50 BDAA Fc1ccccc1Cn1ccc(-n2cnnn2)n1 2784733 SXANTUNYCLYSHE-UHFFFAOYSA-N 244.233 1.046 0 50 BDAA Cc1cccc(CN(C)CC(C)(CO)CO)c1 149144873 SGLQIWIMTNCNLG-UHFFFAOYSA-N 237.343 1.418 0 50 BDAA C[C@@H]1C[C@H]1C(=O)NCC1(C(=O)O)CCC1 132394542 RQDOJANUUGKGOR-HTQZYQBOSA-N 211.261 1.014 0 50 BDAA Cc1cc(-c2ccc3c(c2)OCO3)nc(N)n1 32561092 BOWFFLAPCARMQC-UHFFFAOYSA-N 229.239 1.763 0 50 BDAA NC[C@@H]1CCCN1C(=O)C[C@@H](N)c1ccccc1 237950886 FVJRGVZTHWKIQJ-QWHCGFSZSA-N 247.342 1.026 0 50 BDAA CCCN(C(=O)c1cc[nH]c1C)[C@@H]1CCNC1 262595031 ULGGJUNZEOQILJ-LLVKDONJSA-N 235.331 1.537 0 50 BDAA F[C@@H]1CCCN(c2ncnc3[nH]ccc23)C1 336438344 QSYGVQIPKLCKAM-MRVPVSSYSA-N 220.251 1.896 0 50 BDAA N[C@H]1C[C@@H]1c1cnc(Br)s1 224931966 ZRHCYSZEBJVJGK-IMJSIDKUSA-N 219.107 1.720 0 50 BDAA C[Si](C)(C)c1ccc(C(=O)O)s1 195816449 APCJEUAHYFIVKA-UHFFFAOYSA-N 200.335 1.992 0 50 BDAA N[C@H]1[C@H]2CC[C@@H]1CN([C@H]1CCCSC1)C2 426593513 AMUCWZUYOAIVIX-USZNOCQGSA-N 226.389 1.551 0 50 BDAA C[C@@H](c1cnn(C)c1)N(C)C(=O)N[C@H]1C[C@H]1C 180584306 NAYGGMPAALJHBR-YWVKMMECSA-N 236.319 1.531 0 50 BDAA Cc1nc(C)c(-c2nc([C@H]3CCOC3)no2)o1 96137286 LOZZSUOOUHPQOJ-QMMMGPOBSA-N 235.243 1.845 0 50 BDAA CCc1cc(N2CC[C@@H](C)[C@H]2C(=O)O)ncn1 299928940 LWYXWZYDODSFLG-KCJUWKMLSA-N 235.287 1.338 0 50 BDAA Cc1cnccc1N1CCN([C@H]2CCOC2)CC1 366430094 MMTNHTOWPLMQJK-ZDUSSCGKSA-N 247.342 1.301 0 50 BDAA COc1nn2cccnc2c1Br 675050424 UIULPWUQPUJFSW-UHFFFAOYSA-N 228.049 1.500 0 50 BDAA C[C@@H](NC(=O)C(=O)C(C)(C)C)C1CCNCC1 868003133 PGDWHKJQHVACJU-SECBINFHSA-N 240.347 1.106 0 50 BDAA Cc1cc(CNn2cnnc2)c(C)s1 952995444 MNZYBIIGYGVLHO-UHFFFAOYSA-N 208.290 1.700 0 50 BDAA COc1cnc(Br)c(N)c1 59269015 CVYWULFZGZRVCV-UHFFFAOYSA-N 203.039 1.435 0 50 BDAA in-vitro CCc1nc(C)c(Cn2cc(COC)nn2)o1 899722346 SXZBAACIUYWAGG-UHFFFAOYSA-N 236.275 1.332 0 50 BDAA O=S1(=O)CC[C@H](N2CCCCCCC2)C1 408512824 IZWVSGGADVSBJF-NSHDSACASA-N 231.361 1.440 0 50 BDAA CO[C@@H]1CN(C(=O)c2ccon2)CC[C@H]1C 187772151 BNVTUARFWZGBIS-PSASIEDQSA-N 224.260 1.172 0 50 BDAA CCc1ccc(-c2noc(CC(N)=O)n2)cc1 585133495 JRCRZNXJRYDKIA-UHFFFAOYSA-N 231.255 1.327 0 50 BDAA CC(C)c1nccn1[C@H](C)C(=O)N1CC=CC1 1857682732 ZNNWRTSOXBPRTD-LLVKDONJSA-N 233.315 1.966 0 50 BDAA CC[C@@H]1C=CCN1C(=O)Cc1ccc(CO)cc1 1857685062 NZDCMQVVTADPHI-CQSZACIVSA-N 245.322 1.898 0 50 BDAA Cc1nc(-c2ccccc2)ncc1CO 158935 LXJHDOHHZSZIMJ-UHFFFAOYSA-N 200.241 1.944 0 50 BDAA in-vitro COC(=O)c1[nH]c2ccccc2c1C=O 153505 UUNXYIKVJPXHTO-UHFFFAOYSA-N 203.197 1.767 0 50 BDAA biogenic,in-vitro O=C(O)c1cc(F)c(F)cc1C(=O)O 346796 FFSBOABNRUJQFW-UHFFFAOYSA-N 202.112 1.361 0 50 BDAA in-vitro CC(C)=CCN(CCO)Cc1cncn1C 1704311864 UUKXTLPCLSJQPG-UHFFFAOYSA-N 223.320 1.181 0 50 BDAA O=C(O)c1cnccc1Br 2599060 CZLOEKRJQIAKFI-UHFFFAOYSA-N 202.007 1.542 0 50 BDAA in-vitro Cc1ccc(CNCC2(O)CCOCC2)cc1C 112717103 VOSLAPXTPYKAIT-UHFFFAOYSA-N 249.354 1.935 0 50 BDAA CC1(C)CCC[C@@H]1C(=O)NCc1c[nH]cn1 228995505 SAZVTTUTCKYMOC-SNVBAGLBSA-N 221.304 1.852 0 50 BDAA Cn1ccnc1[C@H](O)c1ccc(N)cc1 4343103 LRLMBYIRRCQVAM-SNVBAGLBSA-N 203.245 1.084 0 50 BDAA in-vitro COCCNC(=O)/C=C/c1ccc2c(c1)OCO2 2312285 YESJVRJZPQJJSG-HWKANZROSA-N 249.266 1.191 0 50 BDAA CCCC[C@H](COC)NC(=O)[C@@H]1C[C@H]1C(=O)O 262377221 HRBZRHKMXRDYKY-OPRDCNLKSA-N 243.303 1.029 0 50 BDAA CC(C)CC1(CNC(=O)C(C)(C)N)CC1 236662519 WYYTWCKCRPVBHV-UHFFFAOYSA-N 212.337 1.666 0 50 BDAA C1C[C@@H]2CN(C3CSCCSC3)C[C@@H]2N1 1615718179 ATYMLDVUPGDMBY-KOLCDFICSA-N 244.429 1.129 0 50 BDAA CC(C)OCCC(=O)N1CCCC[C@@H]1C(=O)O 136473151 DFEQCMLJSMLYRJ-SNVBAGLBSA-N 243.303 1.267 0 50 BDAA Cc1[nH]ccc1C(=O)N1CCC[C@@H](C2(O)CC2)C1 1772815823 YVCCFAXEQRGCBZ-LLVKDONJSA-N 248.326 1.700 0 50 BDAA NCc1c(F)c(F)c(CN)c(F)c1F 5132060 SLOZZSUAGFSGIC-UHFFFAOYSA-N 208.158 1.160 0 50 BDAA CC(C)(C)[C@H](C(=O)O)[C@@H](O)C(F)(F)F 1857783946 UGEJQFOBNSGPCS-CRCLSJGQSA-N 214.183 1.657 0 50 BDAA COC(=O)c1cc(N)cc(C(F)(F)F)n1 118681209 HJFDQPQGSOFZJX-UHFFFAOYSA-N 220.150 1.469 0 50 BDAA Cc1cn(C)nc1CN1C[C@H]2CCC[C@]2(N)C1 903769911 RINHRTOEOAOHHQ-YPMHNXCESA-N 234.347 1.042 0 50 BDAA c1ccc2c(c1)CCc1nnc([C@@H]3CCCN3)n1-2 2100483865 UZNURDVGXSWPNG-NSHDSACASA-N 240.310 1.790 0 50 BDAA COc1ccnc2c(NC(=O)CN)cccc12 2325840878 VNQVABONHMNTDC-UHFFFAOYSA-N 231.255 1.141 0 50 BDAA COc1cccc2cc(C(=O)N(C)C)c(=O)oc12 72419 XWZRRSKZOBINSL-UHFFFAOYSA-N 247.250 1.503 0 50 BDAA O=C1CC(O)=NN1c1ccc(Cl)cc1 272544 URTSQQTUQNHOHL-UHFFFAOYSA-N 210.620 1.948 0 50 BDAA COn1c(C)c(C)c2c3no[n+]([O-])c3ccc21 300015 JCYCYJLGGOQCHW-UHFFFAOYSA-N 233.227 1.091 0 50 BDAA O=C1NCC2(CCN(Cc3ccccc3)CC2)N1 1640494 ZIILOBDVULJBMD-UHFFFAOYSA-N 245.326 1.334 0 50 BDAA OCc1cc(Cl)c(Cl)c(CO)c1O 4181891 VVFWCVZOSAJAEU-UHFFFAOYSA-N 223.055 1.684 0 50 BDAA CCOC(=O)NC(=S)Nc1ccccn1 8762196 MUMSLALBASENQO-UHFFFAOYSA-N 225.273 1.525 0 50 BDAA CCOC(=O)c1c[nH]c2ccccc2c1=O 8647797 YBEOYBKKSWUSBR-UHFFFAOYSA-N 217.224 1.705 0 50 BDAA biogenic,in-vivo COCCCCN(C)c1cc(C)nc2ncnn12 419026927 UZFMSFYCXBGXFI-UHFFFAOYSA-N 249.318 1.296 0 50 BDAA Cc1nccn1CCCc1nc(C2CC2)n[nH]1 65372655 VNAOHTPKPOIDEA-UHFFFAOYSA-N 231.303 1.820 0 50 BDAA CC(=O)Nc1ccc(CCOC(C)=O)cc1 39248577 HFHILDFXOFVBQH-UHFFFAOYSA-N 221.256 1.751 0 50 BDAA CC(C)c1nnc([C@@H](C)NC(=O)c2cn[nH]c2)o1 216541946 RBFAYVPOTRZMGE-SSDOTTSWSA-N 249.274 1.407 0 50 BDAA Cc1nc[nH]c1CC(=O)NC1C[C@H]2C[C@@H]2C1 333399503 FLPNPFJRLFDXKL-RKDXNWHRSA-N 219.288 1.175 0 50 BDAA CCn1c(CO)nnc1CCc1ccccc1 136242318 QQALGVKZSZTDIT-UHFFFAOYSA-N 231.299 1.576 0 50 BDAA CCOC1CN(C(=O)[C@@H]2[C@@H](C)C2(F)F)C1 335984855 GBDKRASFWHVHCX-SVRRBLITSA-N 219.231 1.135 0 50 BDAA CNS(=O)(=O)c1cc(Cl)c(C)cc1OC 41105621 QLVPDPHBTDSIRQ-UHFFFAOYSA-N 249.719 1.565 0 50 BDAA CC(C)(C)OC(=O)NCC(F)(F)C(=O)O 44122481 ZGMUUJAHYZSWTF-UHFFFAOYSA-N 225.191 1.231 0 50 BDAA Cc1ccc(N[C@H]2CCNC2=O)c(F)c1 179037887 NMBKVXLKTYPRTM-JTQLQIEISA-N 208.236 1.435 0 50 BDAA Cc1cnccc1CN1CC(O)(C(F)F)C1 335509864 IBUBHNLQHCRXHG-UHFFFAOYSA-N 228.242 1.202 0 50 BDAA COc1ncnc(C)c1-c1cccnc1 426641532 MLLUNCCYSVUQCN-UHFFFAOYSA-N 201.229 1.856 0 50 BDAA c1ccc(Cn2ccnc2[C@H]2CCCNC2)nc1 96032243 LXRFZDFSKFBKCH-LBPRGKRZSA-N 242.326 1.793 0 50 BDAA CS(=O)(=O)c1c[nH]c2ncnc(Cl)c12 95630157 NYNPBYKQGURQND-UHFFFAOYSA-N 231.664 1.015 0 50 BDAA COC(=O)c1cc(Br)cc(CO)c1 91297225 PWAJHVDGAMQOPF-UHFFFAOYSA-N 245.072 1.728 0 50 BDAA CCOC(=O)c1c(C(F)(F)F)ccnc1N 257198098 SRFCTGGTWSOJEW-UHFFFAOYSA-N 234.177 1.859 0 50 BDAA O=C(Cn1ccnc1-c1ccco1)N1CCCC1 1940198051 JVLYYBYWOONJJP-UHFFFAOYSA-N 245.282 1.766 0 50 BDAA Nc1ccc(F)c(-c2cc(C(=O)O)n[nH]2)c1 685949125 JJESABZXWUIROI-UHFFFAOYSA-N 221.191 1.496 0 50 BDAA CCOC(=O)CCN1CCSCC[C@@H]1C 241338621 MCNZPTQFDDLVIM-JTQLQIEISA-N 231.361 1.767 0 50 BDAA CC(=O)C[C@]1(C)N(O)C2=C(CCCC2)[N+]1=O 952853168 XJKBVTHZHSHVRL-LLVKDONJSA-N 225.268 1.951 0 50 BDAA F[C@H]1CCN(c2nccc3nc[nH]c23)C1 894023743 SVMWRXKWSPRSCO-ZETCQYMHSA-N 206.224 1.506 0 50 BDAA C=CC(=O)NCCc1nnc(-c2ccccc2)o1 1356508757 CLEFYAPRYRHDPX-UHFFFAOYSA-N 243.266 1.581 0 50 BDAA C=CC(=O)NC[C@H]1CCOCC12CCCC2 1776005306 HADPAJKLJGPKHZ-LLVKDONJSA-N 223.316 1.886 0 50 BDAA Cc1ccccc1C[C@](C)(C(=O)O)n1ccnn1 1776004223 PADUCEDECAVEOA-CYBMUJFWSA-N 245.282 1.629 0 50 BDAA OCC1(CN[C@@H]2CCCSC2)CCOCC1 134815705 YBWIZWOHLBJTCN-LLVKDONJSA-N 245.388 1.261 0 50 BDAA Cn1cccc1C(=O)N1CCC[C@@H]2C[C@@H]21 585082281 WOZGRZIPFIEQEQ-KOLCDFICSA-N 204.273 1.650 0 50 BDAA Cc1occc1CNCCc1cn(C)nn1 585089138 BEAAQNZXLOMNSE-UHFFFAOYSA-N 220.276 1.049 0 50 BDAA CC1(C)CCC[C@](O)(C(=O)NCCCCO)C1 585108342 PYOIEPODJSTYDE-CYBMUJFWSA-N 243.347 1.206 0 50 BDAA CC(C)(C)CCNC[C@]1(O)CCSC1 188091141 VGCYLRADHVUZGY-LLVKDONJSA-N 217.378 1.880 0 50 BDAA Cc1ccc(F)cc1Cn1ncccc1=O 195418636 KMIWQWPUQRXSRH-UHFFFAOYSA-N 218.231 1.739 0 50 BDAA Cc1n[nH]c(C)c1CNC(=O)[C@@H]1CCCS1 718268391 WTQJNXPNSXWTPU-JTQLQIEISA-N 239.344 1.538 0 50 BDAA Cc1nn(CC(F)F)cc1C(=O)N(C)C 929815198 ZRPORCUPABLLIG-UHFFFAOYSA-N 217.219 1.158 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2[C@H](CN)[C@H]2C1 101663087 BZUMXXCFQUZQAV-PSVAKVPMSA-N 212.293 1.058 0 50 BDAA in-vitro OC[C@@H]1CCCN(CCc2ccccc2)C1 216950 QGBXUMKPLRBNRM-CQSZACIVSA-N 219.328 1.933 0 50 BDAA in-vitro Cc1ccc2[nH]nc(C(=O)N3CC[C@@H](N)C3)c2c1 237863824 KZFFTCMKAYPCAI-SECBINFHSA-N 244.298 1.045 0 50 BDAA CCc1cnc(CN2CCC[C@@]2(C)C(=O)O)o1 652480593 KUTJXQCUIINQGZ-LBPRGKRZSA-N 238.287 1.676 0 50 BDAA CCOC(=O)c1ncc2c(F)cccn12 261236788 XLFBGYWVBYKRAK-UHFFFAOYSA-N 208.192 1.650 0 50 BDAA in-vitro Cc1nc[nH]c1CC(=O)N1C[C@@H]2C[C@@]2(C)C1 1772819434 UIWIPCQFLMKTAM-CABZTGNLSA-N 219.288 1.129 0 50 BDAA COC(=O)[C@](C)(N)Cc1ccc(O)c(C)c1 19864923 IJHKPBBVCNYJME-GFCCVEGCSA-N 223.272 1.134 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@H]2C(CO)[C@H]2C1 100764968 JVIDPFGQYMFQDZ-YUMQZZPRSA-N 213.277 1.092 0 50 BDAA in-vitro CCCCS(=O)(=O)c1ccc(N)cc1 32012843 HBNSCBAEYVWNNV-UHFFFAOYSA-N 213.302 1.843 0 50 BDAA in-vitro CS(=O)(=O)NCCCc1ccccc1 2086512 OHLXNOLHHQPVJR-UHFFFAOYSA-N 213.302 1.168 0 50 BDAA C=CC(=O)N[C@@H]1CC[C@@H](c2nc(CC)no2)C1 1120553632 HEDVJLWXKQOVBT-RKDXNWHRSA-N 235.287 1.570 0 50 BDAA Cc1ccc(OCC(=O)N(C)C)cc1C 21021677 ZQMPUWHSHFUJML-UHFFFAOYSA-N 207.273 1.770 0 50 BDAA CSC[C@H](C)C(=O)N1CCC[C@H]1C(=O)O 111451008 QIAJJGXZCRBHQT-YUMQZZPRSA-N 231.317 1.061 0 50 BDAA Cn1ncc(-c2ccc(-n3cccn3)cc2)c1N 258219463 JMDCCVCMRSJJAD-UHFFFAOYSA-N 239.282 1.855 0 50 BDAA C[S@](=O)C1(CNC(=O)c2ccoc2)CCC1 281848727 RUJJTIJZIXQGBK-INIZCTEOSA-N 241.312 1.311 0 50 BDAA c1cn2c(n1)CC[C@H](CN[C@H]1CCSC1)C2 309593512 HQODKOXYKBHZHH-MNOVXSKESA-N 237.372 1.541 0 50 BDAA C[C@H]1CCN(C(=O)C2CC(F)(F)C2)[C@H]1CO 336171016 VTTCKIPBWRCNNL-CBAPKCEASA-N 233.258 1.261 0 50 BDAA O=C(CO)N[C@H]1CCCC[C@H]1C(F)(F)F 722701589 YEZIMZZMPURXFC-RQJHMYQMSA-N 225.210 1.216 0 50 BDAA Cn1nccc1CNC[C@]12CCCN[C@@H]1CCC2 2325777525 JCGWYYQHMCHYTM-KGLIPLIRSA-N 248.374 1.432 0 50 BDAA Cc1cccc2c(C(=O)N3C[C@H]4C[C@H]4C3)n[nH]c12 2325784923 UOAZMGCOYZULOU-AOOOYVTPSA-N 241.294 1.963 0 50 BDAA CC(C)[C@H]1NC(=O)N(c2ccccc2)C1=O 36419 IMGTWTDIKSLLMB-SNVBAGLBSA-N 218.256 1.767 0 50 BDAA COc1ccc(OC[C@@H](O)CNC(C)C)cc1 73743 MROZGJJLUZDWPG-NSHDSACASA-N 239.315 1.433 0 50 BDAA CCOC(=O)c1cnn(C)c1C(F)(F)F 81647 RQDQIVPSSDGXQU-UHFFFAOYSA-N 222.166 1.616 0 50 BDAA COc1cc([C@H](C)N)cc(OC)c1OC 154739 WYQUYSRUIVFEII-ZETCQYMHSA-N 211.261 1.732 0 50 BDAA Cc1ccccc1Cn1cc(C)c(=O)[nH]c1=O 158320 CQQIFBDVEGXOCY-UHFFFAOYSA-N 230.267 1.202 0 50 BDAA COC(=O)c1cc(C(=O)OC)c2ccccc2n1 300461 MJKAAOICRQGSJB-UHFFFAOYSA-N 245.234 1.808 0 50 BDAA CCOc1ccc(NC(=O)COC)cc1 383593 WBSNYOGRLKPLGO-UHFFFAOYSA-N 209.245 1.670 0 50 BDAA CN(C)C(=O)C(=O)c1cn(C)c2ccccc12 1691982 XGJUVNLQCLVABG-UHFFFAOYSA-N 230.267 1.449 0 50 BDAA O=C(O)CCSCSCCC(=O)O 2027393 KAHUZKHNNDOJNT-UHFFFAOYSA-N 224.303 1.360 0 50 BDAA CC[C@H]1COCc2nnc(-c3cnco3)n21 2356144407 WGOZNKGQKOSMQJ-ZETCQYMHSA-N 220.232 1.414 0 50 BDAA COCCNC(=S)Nc1ccccc1 2688756 KAPKCVKSPRLFTF-UHFFFAOYSA-N 210.302 1.619 0 50 BDAA Cc1ccc(CN2CCS(=O)(=O)CC2)cc1 59601259 PBEMXBVPRZGFNM-UHFFFAOYSA-N 239.340 1.225 0 50 BDAA O[C@H]1C[C@@H]([C@@H]2C[C@H]3CC[C@H]2C3)CC[C@H]1O 101816405 SGUPAOBRTOEZCB-NFXCPBFJSA-N 210.317 1.945 0 50 BDAA O=CN1CCN([C@@H]2CCc3ccccc3C2)CC1 23282427 ZYDMUBLXWGIOLD-OAHLLOKOSA-N 244.338 1.318 0 50 BDAA CC(C)Oc1ccc(CN2CCNCC2)cc1 22752499 CZFKNKGWFGWBSD-UHFFFAOYSA-N 234.343 1.879 0 50 BDAA Cc1n[nH]c(-c2cccc(Cl)c2)nc1=O 12336383 GIOYTERLZGIMRA-UHFFFAOYSA-N 221.647 1.794 0 50 BDAA CC(C)(C)OC(=O)N1[C@H]2CC[C@@H](C2)[C@H]1C=O 145615094 SBGUXKCMANRLIX-LPEHRKFASA-N 225.288 1.973 0 50 BDAA c1ccc(-c2nnnn2-c2ccncc2)cc1 208932 ZETIMANHVGKVHD-UHFFFAOYSA-N 223.239 1.724 0 50 BDAA COC(=O)[C@H]1Cc2c([nH]c3ccccc23)CN1 34924544 QZGCHMZBGHVZFB-LLVKDONJSA-N 230.267 1.355 0 50 BDAA biogenic,in-vitro COC(=O)[C@H](C)N1CC[C@H](C(C)(C)C)[C@H](O)C1 253426248 PZYVGOZGLQRYAJ-GARJFASQSA-N 243.347 1.277 0 50 BDAA CCCN(C)c1ccc2c(=O)[nH]nc(O)c2c1 34928952 JFTGAHLQNCVTAK-UHFFFAOYSA-N 233.271 1.475 0 50 BDAA CCOC(=O)c1cc(OC)c2c(cnn2C)c1 35803778 AWSUBQSQVXTTAX-UHFFFAOYSA-N 234.255 1.759 0 50 BDAA N[C@H]1CCCCCC[C@H]1C(=O)NC1CCC1 336518663 ZHIPKRUAHPGZMQ-NEPJUHHUSA-N 224.348 1.953 0 50 BDAA COC(=O)c1ccc(CC(C)(C)O)nc1 216078875 FLDCWMAHFRBXQO-UHFFFAOYSA-N 209.245 1.182 0 50 BDAA C[S@@](=O)c1nncn1CCSC(C)(C)C 241930297 UHKWCZSMGIIUCZ-OAHLLOKOSA-N 247.389 1.547 0 50 BDAA CCOC(=O)[C@H](CC)[C@H](C(C)=O)C(=O)OCC 44125464 FRFQJMSSTVFCFS-ZJUUUORDSA-N 244.287 1.344 0 50 BDAA O=C(O)c1ccc(C(=O)N2C[C@H]3CCC[C@@H]3C2)o1 160131873 POMZMPXIHSPSOR-RKDXNWHRSA-N 249.266 1.850 0 50 BDAA CCC[C@H]1CN(C(=O)c2ccsc2)C[C@@H]1N 91907505 FLBMFCUFDGCIDP-ONGXEEELSA-N 238.356 1.948 0 50 BDAA CC(=O)N[C@H]1CC=C(Br)S1 95628576 DBQHPOYNWYMQCU-ZCFIWIBFSA-N 222.107 1.822 0 50 BDAA CN(Cc1ccon1)Cc1cccc2nonc12 97514244 IHJVUOODQVLYTJ-UHFFFAOYSA-N 244.254 1.843 0 50 BDAA COc1ccn2c(=O)cc(Cl)nc2c1 725244579 JXNOTZVWIHWINA-UHFFFAOYSA-N 210.620 1.357 0 50 BDAA CCC1(CC)CN(C(=O)c2cncnc2)CCO1 584890037 VAMPBXDUNACHGA-UHFFFAOYSA-N 249.314 1.508 0 50 BDAA Cc1cc(NC(=O)N2CCCSCC2)on1 1875252381 GGWLIAPFKPSTLJ-UHFFFAOYSA-N 241.316 1.954 0 50 BDAA C/C=C(\C)CNC[C@@H]1CCCN(CCOC)C1 952869083 WEJFRNWWPOAUOE-HIICFIELSA-N 240.391 1.901 0 50 BDAA C=CC(=O)N1CCC([C@H]2CCCCO2)CC1 1335860739 UUDXPRSSNNXUSS-GFCCVEGCSA-N 223.316 1.980 0 50 BDAA CS(=O)(=O)c1ccc(-c2ccncc2N)cc1 148432920 JXGDDGNXMGQEJK-UHFFFAOYSA-N 248.307 1.734 0 50 BDAA COC(=O)[C@H]1CC[C@H](Nc2cccc(CO)c2)C1 894535693 WEELTVJGJGHJQT-AAEUAGOBSA-N 249.310 1.933 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@H](N)[C@@H](F)C1 51971091 ZQRYPCAUVKVMLZ-YUMQZZPRSA-N 218.272 1.293 0 50 BDAA in-vitro Cc1nc(N2CC[C@H](CO)C2)ccc1Cl 1166552354 NYISCQAHLOKFPH-VIFPVBQESA-N 226.707 1.862 0 50 BDAA COC[C@@H](O)CN[C@@H]1CCCC1(C)C 86857550 RGILYLJOWYKZBC-VHSXEESVSA-N 201.310 1.162 0 50 BDAA CC(C)(C)C(=O)Nc1ncc(F)cc1CO 77011196 LBAFIQNTMZIFLH-UHFFFAOYSA-N 226.251 1.698 0 50 BDAA in-vitro Cc1ncccc1CN[C@@H](C(N)=O)C(C)(C)C 170087180 NSVWBVMSEPWJIW-NSHDSACASA-N 235.331 1.380 0 50 BDAA CC[C@@H](C)N1CCN(Cc2ccncc2)CC1 170602818 TZJBVZDAICEWAB-CYBMUJFWSA-N 233.359 1.998 0 50 BDAA COC(=O)[C@@H]1CC(=O)N(c2ccccc2)C1 50103 OIAHHVOKOCPNJP-SECBINFHSA-N 219.240 1.213 0 50 BDAA in-vitro COC(=O)Cc1ccc(Br)c(N)c1 213661193 HTVANLLQQYJNSM-UHFFFAOYSA-N 244.088 1.747 0 50 BDAA Cc1cc(C)c(C(=O)N(C)Cc2nnc[nH]2)[nH]1 225474868 ARBQVEZQTFMHKP-UHFFFAOYSA-N 233.275 1.022 0 50 BDAA COC(=O)c1cccc(N)c1Br 2518225 NIXWZYZFLFEHMB-UHFFFAOYSA-N 230.061 1.818 0 50 BDAA in-vitro O=C1CCSc2ccc(C(=O)O)cc2N1 4204373 LPFHJSPWVVGCID-UHFFFAOYSA-N 223.253 1.819 0 50 BDAA in-vitro CC(C)c1nccc(N2CCn3ncnc3C2)n1 329992990 YBTYVGGRDCXMLL-UHFFFAOYSA-N 244.302 1.212 0 50 BDAA C1CCN2CC[C@H](N[C@H]3CCN(C4CC4)C3)[C@@H]2C1 250877484 UMGSGAJJBJCECI-QEJZJMRPSA-N 249.402 1.440 0 50 BDAA O=C(Nc1cccc2nsnc12)c1nc[nH]n1 5731236 JMUCTUCUQPXZKW-UHFFFAOYSA-N 246.255 1.062 0 50 BDAA Cc1nn(CCCO)c(C)c1Br 12357738 RJDALWIAGKTUGG-UHFFFAOYSA-N 233.109 1.645 0 50 BDAA CC(C)(C)OC(=O)N[C@H]1CC=CC[C@H]1C(=O)O 12954219 FEPYBSDCOQXJAI-BDAKNGLRSA-N 241.287 1.931 0 50 BDAA CC(C)NC(=O)c1cc2c([nH]c1=O)CCCC2=O 12972760 CGLIZBBXMAVWTH-UHFFFAOYSA-N 248.282 1.032 0 50 BDAA CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OB(O)O 169747108 GNMGRDDGGNNGPH-BBBLOLIVSA-N 200.087 1.433 0 50 BDAA C[C@@H]1C[C@H](S[C@H](C)[C@@H](C)O)C(=O)O1 252477355 MOEAFLAZZGOFBL-XUTVFYLZSA-N 204.291 1.193 0 50 BDAA COCCNC(=O)c1cccc(OC(C)C)c1 6701657 ZBDAZDIGBZQLPB-UHFFFAOYSA-N 237.299 1.850 0 50 BDAA C[C@H](CN(C)c1ncnc2[nH]ccc12)C(=O)O 263560861 RKHGSJPCIRVHGR-SSDOTTSWSA-N 234.259 1.115 0 50 BDAA COC(=O)CC(=O)N(C)[C@H](C)c1ccncc1 71777327 PUILWOPWONKKSL-SECBINFHSA-N 236.271 1.164 0 50 BDAA CC1(C)C[C@@H](CC(=O)Nc2ccccn2)C(=O)O1 207991 RTXHLBOPZYJIIK-SECBINFHSA-N 248.282 1.752 0 50 BDAA CCc1cc(-c2nc(COC)n(C)n2)ccc1O 2100477668 GKQRTZXQZMLPDA-UHFFFAOYSA-N 247.298 1.897 0 50 BDAA CC(=O)Oc1cc(OC(C)=O)cc(C(C)=O)c1 56415 QODJHYBESCIPOG-UHFFFAOYSA-N 236.223 1.740 0 50 BDAA COC[C@@H](C)NC(=O)NC1CCCCC1 388962 RIXRDZWCLBREIA-SECBINFHSA-N 214.309 1.653 0 50 BDAA CC(C)(C)OC(=O)N[C@@H]1CC[C@H](C(=O)O)C1 1433119 RNJQBGXOSAQQDG-JGVFFNPUSA-N 229.276 1.764 0 50 BDAA in-vitro CC1(C)C[C@@H]1C(=O)N1C[C@@H]2CC[C@@H](N)[C@H]2C1 225350948 WMEITKWCKLAADZ-UKKRHICBSA-N 222.332 1.228 0 50 BDAA O=C(Nc1cnc2n1CCCC2)c1ccncn1 67723154 QSOWTWXXGQVYBI-UHFFFAOYSA-N 243.270 1.262 0 50 BDAA Nc1ccc2nc(CCc3cccnc3)[nH]c2n1 136004535 SRHXSWKWGWDALW-UHFFFAOYSA-N 239.282 1.720 0 50 BDAA COc1ccc(NC(=O)/C=C/C(=O)O)cc1 53883 CCFLBHDPAUAJMZ-VOTSOKGWSA-N 221.212 1.275 0 50 BDAA biogenic Cc1cnc(C(=O)Nc2cnn(C(C)C)c2)cn1 66411851 CPEBQMOBWPFZPM-UHFFFAOYSA-N 245.286 1.815 0 50 BDAA O=C(NC[C@H](O)c1ccccc1)C(F)(F)F 38003865 FZQBDQGADVTUDJ-QMMMGPOBSA-N 233.189 1.399 0 50 BDAA C[C@H](Cc1ccc2c(c1)OCO2)N(C)C 4072716 JEJGUIDNYBAPGN-SECBINFHSA-N 207.273 1.908 0 50 BDAA biogenic,in-vitro O=C(O)[C@H]1C[C@H]1C(=O)Nc1cc(F)cc(F)c1 4105010 FDIYXAWZVLZPIH-BDAKNGLRSA-N 241.193 1.624 0 50 BDAA COc1cc(N)c(Br)cn1 71256193 IMLRJDYBLVFLRP-UHFFFAOYSA-N 203.039 1.435 0 50 BDAA in-vitro C[C@@H]1CC[C@@H](CNC(=O)OC(C)(C)C)NC1 211672695 HFAZFQJYDPHNQJ-ZJUUUORDSA-N 228.336 1.899 0 50 BDAA FC(F)[C@H]1CCCN1Cc1csnn1 335744553 TXBZFGMJYRPHAX-SSDOTTSWSA-N 219.260 1.768 0 50 BDAA O=C(O)[C@@H]1CC(=O)N(c2n[nH]c3ccccc23)C1 79124124 OBVACFNORHOAKT-SSDOTTSWSA-N 245.238 1.000 0 50 BDAA CC(=O)c1ccc(N2CCOCC2=O)cc1 77034401 JFLUIUFXYBZLCI-UHFFFAOYSA-N 219.240 1.252 0 50 BDAA O=c1sccn1Cc1ccc(F)cn1 336047018 NWXWHAQJHNXBOA-UHFFFAOYSA-N 210.233 1.492 0 50 BDAA Cc1cc(N2CC[C@H](O)C2)n2nc(C)c(C)c2n1 72474236 ZPIBKZQKRRANQR-NSHDSACASA-N 246.314 1.226 0 50 BDAA Cc1c[nH]c(C(=O)N[C@@H]2COC3(CCCC3)C2)n1 218918433 QBPHRVJYTRLOFU-JTQLQIEISA-N 249.314 1.550 0 50 BDAA Cc1nsc(Br)c1C(=O)O 84232016 ARHIBOUYOCZHRU-UHFFFAOYSA-N 222.063 1.912 0 50 BDAA COc1ccc(F)cc1-c1nc2c([nH]1)CCNC2 97495086 HHNXVLYTYHXJAJ-UHFFFAOYSA-N 247.273 1.870 0 50 BDAA C[C@H]1COCCN1C(=O)[C@@H]1[C@H]2CCCC[C@H]21 342955682 UIGOGFXXUORZIS-NNYUYHANSA-N 223.316 1.670 0 50 BDAA O=S1(=O)[C@]2(Cl)C=C[C@H]3[C@@H](C=C2)[C@@]31Cl 254441397 YZJARSQPHZJMDQ-WZQOZDJLSA-N 237.107 1.657 0 50 BDAA CCCS(=O)(=O)N[C@H](C)c1cccc(C)n1 534633062 KPWWUBZEKYYUBL-SNVBAGLBSA-N 242.344 1.780 0 50 BDAA C=CC(=O)N[C@@H]1[C@H]2Cc3cc(F)ccc3[C@@H]21 863971333 PCYFXOYTHSLCRP-WCFLWFBJSA-N 217.243 1.766 0 50 BDAA CCOC(=O)Cc1n[nH]c2ccc(F)cc12 70636464 RLQKHYIJSNFESC-UHFFFAOYSA-N 222.219 1.808 0 50 BDAA in-vitro C=CC(=O)N1CCC[C@]2(CCCOC2)C1 888102312 VLOHAXSTCRAYAW-LBPRGKRZSA-N 209.289 1.592 0 50 BDAA COC(=O)c1ccccc1[C@H]1C[C@H](N)C1 1772715807 QWQNXDUDWGRUTB-KYZUINATSA-N 205.257 1.678 0 50 BDAA CC(C)NC(=O)COc1ccccc1F 49535048 FGONUJUXKIYXAL-UHFFFAOYSA-N 211.236 1.729 0 50 BDAA O=C(C1CC1)N1CCN([C@@H]2C[C@H]3CC[C@H]2C3)CC1 247828077 JWPLTGSYKJNFLP-FPMFFAJLSA-N 248.370 1.729 0 50 BDAA O=c1[nH]cnc2scc(Br)c12 82046820 FWUCJJDPOLSFEF-UHFFFAOYSA-N 231.074 1.747 0 50 BDAA in-vitro COC(=O)c1cc(-c2cccn2C)on1 90513796 QOTQMCIMLRRIDB-UHFFFAOYSA-N 206.201 1.467 0 50 BDAA in-vitro Brc1nnc2n1CCCC2 90627366 XDINJRVXGNVXRV-UHFFFAOYSA-N 202.055 1.377 0 50 BDAA in-vitro Cc1ccc(-n2ccnn2)c(C(=O)O)c1 95080365 HWTWJXWEWOBHPS-UHFFFAOYSA-N 203.201 1.274 0 50 BDAA in-vitro CC1(C)C[C@@H]1Nc1ncc(C(=O)O)cn1 306563760 WDRROUGDWWWKAM-ZETCQYMHSA-N 207.233 1.385 0 50 BDAA Cc1ccoc1C(=O)Nc1cnns1 191293873 HINHVAUSNWUPOZ-UHFFFAOYSA-N 209.230 1.692 0 50 BDAA Cc1cc(C)c(OC[C@@H](O)CO)c(C)c1 394074 MJQYZWDGKQHWLS-NSHDSACASA-N 210.273 1.344 0 50 BDAA in-vitro [O-][n+]1nn(Cc2ccccc2)c2ccccc21 5774126 OYSSLHDIYFWEHA-UHFFFAOYSA-N 225.251 1.718 0 50 BDAA O=C(O)C1CCN([C@H]2CCSC2)CC1 12954744 VTGUCXMBTHVZAF-VIFPVBQESA-N 215.318 1.289 0 50 BDAA in-vitro C=CCNC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O 136305827 HAMXQRSEDGZKRF-AXTSPUMRSA-N 223.272 1.036 0 50 BDAA in-vitro COc1cnc(-n2cnc(C)n2)c2[nH]ccc12 34853386 UDEUJLHVKKTHFA-UHFFFAOYSA-N 229.243 1.461 0 50 BDAA in-vitro O=c1[nH]c(S)nnc1Cc1ccccc1 12406820 FVLMRSJALFJPOF-UHFFFAOYSA-N 219.269 1.044 0 50 BDAA CCN1CCN(Cc2ccccc2F)CC1 19536516 IRECEWRCYUGKPY-UHFFFAOYSA-N 222.307 1.963 0 50 BDAA CC1=NN(c2ccccc2)C(=O)[C@@]1(C)N 19873603 YTSDCXNSGFKLHG-NSHDSACASA-N 203.245 1.127 0 50 BDAA CN(C[C@H]1CC=CCC1)C(=O)c1cnnn1C 328669283 LXXGSRBEDQOWQI-JTQLQIEISA-N 234.303 1.243 0 50 BDAA CCOC(=O)COc1ccccc1C=O 169558 YVWJJQUUORDFCC-UHFFFAOYSA-N 208.213 1.441 0 50 BDAA in-vitro O=C(NCCOc1ccccc1)C(F)(F)F 111867396 CZLLHJFXRHXSNR-UHFFFAOYSA-N 233.189 1.744 0 50 BDAA C1CCCN(CCCN2CCOCC2)CCC1 157347367 PATQAASGIPKBMD-UHFFFAOYSA-N 240.391 1.975 0 50 BDAA O=C(O)[C@@H]1CCCCN1C(=O)[C@H]1C[C@H]1C1CC1 408513822 KLWLTLSVYMVIRW-DCAQKATOSA-N 237.299 1.498 0 50 BDAA O=C(Nc1ccccc1F)N1CCOCCN1 333944714 SFXDWOUSNHCVKL-UHFFFAOYSA-N 239.250 1.194 0 50 BDAA O=C(O)[C@@H]1[C@H]2CN(C(=O)[C@H]3CC=CCC3)C[C@H]21 910795311 VDQHVWGXNYUWOC-UKKRHICBSA-N 235.283 1.132 0 50 BDAA c1cc(OC2CCN([C@@H]3CCOC3)CC2)ccn1 820430505 VYHCNQVZVFKDMA-GFCCVEGCSA-N 248.326 1.714 0 50 BDAA CC(=O)c1nn[nH]c1Nc1nc(C)cc(C)n1 210864 YYHFUFGJWGLHDX-UHFFFAOYSA-N 232.247 1.158 0 50 BDAA Cc1ccc(C)c(C2=NNC(=O)CC2)c1 303416 ABLMMGBGXYSXLG-UHFFFAOYSA-N 202.257 1.918 0 50 BDAA CC1CCC(N[C@H]2CCCCNC2=O)CC1 4022587 IJOFWIZGODEMMB-MCIGGMRASA-N 224.348 1.823 0 50 BDAA CC[C@H](CO)NCc1ccc2c(c1)OCO2 4290949 BAGYVQMSXHKUFC-SNVBAGLBSA-N 223.272 1.276 0 50 BDAA CC(=O)c1c[nH]c(C(=O)NC2CCCC2)c1 7951074 RHBDTMCHOYJBGJ-UHFFFAOYSA-N 220.272 1.890 0 50 BDAA COCCOc1ccc(NC(C)=O)cc1 8569566 AYAFAOSKTZEUEP-UHFFFAOYSA-N 209.245 1.670 0 50 BDAA Cc1ncsc1CCN(C)[C@@H]1CCCNC1 67433171 FNBAWZOKICBZNA-LLVKDONJSA-N 239.388 1.678 0 50 BDAA NCCCN1CCC(C(F)(F)F)CC1 83878935 LXBHHKCLIVEIKK-UHFFFAOYSA-N 210.243 1.610 0 50 BDAA NCCCNCCOc1ccc(Cl)cc1 20166911 XVUQCZXRUFGCGO-UHFFFAOYSA-N 228.723 1.657 0 50 BDAA O=C(O)C[C@H](c1cccnc1)N1CCCC1 32918877 GQGVQOAGMRMIHU-LLVKDONJSA-N 220.272 1.693 0 50 BDAA CC[C@@](C)(NC(=O)OC(C)(C)C)C(=O)O 34623329 SHZXLTCEPXVCSV-SNVBAGLBSA-N 217.265 1.764 0 50 BDAA Cn1cccc1C(=S)N1CCOCC1 555727 CGJXOAWRNIOMAE-UHFFFAOYSA-N 210.302 1.033 0 50 BDAA C[C@H]1CC[C@H](On2nnc3cccnc32)C1 331548225 IBALTAKHGMHZJJ-IUCAKERBSA-N 218.260 1.444 0 50 BDAA CCOC(CN(CC)CCCOC)OCC 328596881 BDKMSZDYYBSJSY-UHFFFAOYSA-N 233.352 1.744 0 50 BDAA O=C(C1CCNCC1)N1CCC(F)(F)CC1 259555505 RWPZDZKZSTXQHY-UHFFFAOYSA-N 232.274 1.244 0 50 BDAA COc1cc(Cl)c([C@@H](N)C(=O)O)cc1OC 217731980 CGPGOBUNLVTOJE-SECBINFHSA-N 245.662 1.442 0 50 BDAA O=C(c1ccccc1)c1cnc2cnccn12 39434714 CVQCOFAEYRXAAP-UHFFFAOYSA-N 223.235 1.960 0 50 BDAA CC[C@H](N[C@H]1CCN(C2CC2)C1)[C@H]1CCOC1 242100063 WECVSHNSFICIFE-OBJOEFQTSA-N 238.375 1.628 0 50 BDAA COc1cc2c3c(c1)[nH]c(=O)n3CCC2 71773193 FSPSRHGQEKFLNS-UHFFFAOYSA-N 204.229 1.284 0 50 BDAA CN(C)C(=O)c1ccc(OC(F)F)cn1 334774724 IZMAFXXOABFPSL-UHFFFAOYSA-N 216.187 1.385 0 50 BDAA O=C(O)c1c(F)cncc1C(F)(F)F 238703807 BMNDNJKGHJTWTD-UHFFFAOYSA-N 209.098 1.938 0 50 BDAA Cc1ccc(-c2c(C)nn(CC(N)=O)c2C)o1 426381394 DJMNDMKSZKNHIO-UHFFFAOYSA-N 233.271 1.554 0 50 BDAA CC(C)(C)OC(=O)CC1(C(=O)O)CCC1 199839638 LKAMGPMWHNRJLC-UHFFFAOYSA-N 214.261 1.973 0 50 BDAA CC(C)(C)OC(=O)NC1(CN)CC(F)(F)C1 95742856 CUWZDIJQVDKWCN-UHFFFAOYSA-N 236.262 1.638 0 50 BDAA O=C(Nc1ccnnc1)N1CCC=C(F)C1 297362407 HQLQZQJMPSHPHS-UHFFFAOYSA-N 222.223 1.568 0 50 BDAA O=c1cnccn1Cc1cccc(F)c1 253393610 WKRQQTJNQQCSHT-UHFFFAOYSA-N 204.204 1.431 0 50 BDAA O=c1c2cc(F)ccc2ncn1[C@H]1CCCNC1 258000835 AHWPXOQJDGUMLO-JTQLQIEISA-N 247.273 1.460 0 50 BDAA Cc1cc(OCC(=O)O)ccc1[S@@](C)=O 8672869 GFZRDXSZLLWNGS-HNNXBMFYSA-N 228.269 1.196 0 50 BDAA C=CC(=O)N1CCC[C@H](c2nccn2C)C1 952884905 QSYMULSPNXWTGQ-JTQLQIEISA-N 219.288 1.312 0 50 BDAA C=CC(=O)NC[C@@H]1OCCc2sc(F)cc21 1875366700 WAMJTNMZQYJGED-QMMMGPOBSA-N 241.287 1.803 0 50 BDAA N[C@H](C1CCC1)C1(O)CCC2(CC1)OCCO2 958528088 JIIMJKIWZBSBTJ-LLVKDONJSA-N 241.331 1.162 0 50 BDAA COC(OC)c1cnc2cc(CO)oc2c1 38534096 IUKSSQUGXRZDRX-UHFFFAOYSA-N 223.228 1.612 0 50 BDAA in-vitro CC[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1N 82370887 ZFUJATNIGNCUKO-DTWKUNHWSA-N 214.309 1.591 0 50 BDAA in-vitro C[C@H](c1ccccc1)N1CC=CS1(=O)=O 91304922 WRMQGYALQVAIKK-SNVBAGLBSA-N 223.297 1.907 0 50 BDAA in-vitro O=C(Nc1cnns1)c1cccs1 170603824 NIUXUDBLBBKCMM-UHFFFAOYSA-N 211.271 1.852 0 50 BDAA C=CC(=O)N[C@@H]1[C@@H]2CCO[C@H]2C12CCC2 585086938 VLJZADKKFPBXRN-JMJZKYOTSA-N 207.273 1.246 0 50 BDAA C[C@H]1OCCC[C@@H]1C(=O)NCC1(CCO)CC1 190556804 FOOXCETVUHTHGG-MNOVXSKESA-N 241.331 1.080 0 50 BDAA CC(C)c1cc(=O)n(CCC2OCCO2)cn1 195565877 CNILDVZOCTWTAL-UHFFFAOYSA-N 238.287 1.130 0 50 BDAA CC(C)Cc1noc(COc2cncnc2)n1 901707112 VHWIYFXSNACLHC-UHFFFAOYSA-N 234.259 1.637 0 50 BDAA CCc1cc(CN(C)c2n[nH]c(=N)s2)on1 1857675983 AGOOXCLELMJXBK-UHFFFAOYSA-N 239.304 1.137 0 50 BDAA CCCN1CCN(c2ccc(OC)nc2)CC1 1857730017 MQULAHUJLAYRCS-UHFFFAOYSA-N 235.331 1.622 0 50 BDAA O[C@H]1COCC[C@@H]1n1ccnc1-c1ccccn1 1875244097 LZICIFNZGPOJNK-RYUDHWBXSA-N 245.282 1.267 0 50 BDAA Cc1nc(NS(C)(=O)=O)nc2c1CCCC2 130587994 ULPWSKQWNCEHST-UHFFFAOYSA-N 241.316 1.035 0 50 BDAA N[C@@H]1CC12CC(NC(=O)N1CCC(F)CC1)C2 1615589690 GJNMBHIKEFQLCB-SQLBVSGCSA-N 241.310 1.010 0 50 BDAA NCC[C@H]1CCN(C(=O)C2CCCC2)C1 159998284 FXGSXSDUOITNEY-JTQLQIEISA-N 210.321 1.374 0 50 BDAA Cn1ccc(C(=O)Nc2cccnc2Cl)n1 1002639 YVRMXXACSQLHKW-UHFFFAOYSA-N 236.662 1.721 0 50 BDAA O=C(CC(F)(F)F)Nc1ccccn1 5051016 MPDAIECEHHPTQC-UHFFFAOYSA-N 204.151 1.973 0 50 BDAA O=S(=O)(c1cccc(O)c1)N1CCCC1 19731571 JMAURKJLWCXKDZ-UHFFFAOYSA-N 227.285 1.177 0 50 BDAA in-vitro C[C@H](CC(=O)O)NC(=O)OC(C)(C)C 2562486 PYNDHEONPQYIAN-ZCFIWIBFSA-N 203.238 1.374 0 50 BDAA in-vitro NCCc1c[nH]c2ccc(OCC(=O)O)cc12 4958109 WIXTZXAOIZUEFN-UHFFFAOYSA-N 234.255 1.133 0 50 BDAA in-vitro CCOC(=O)Cc1ccc(C=O)c(C)c1 1857779048 IDEFLWYJOINQFS-UHFFFAOYSA-N 206.241 1.913 0 50 BDAA CCN1C(=O)C[C@@H](Nc2ccc(C)cc2)C1=O 2877826 JDRQZLBMLCKROF-LLVKDONJSA-N 232.283 1.554 0 50 BDAA O=C(O)CN1CC[C@@H](Cc2ccccc2)C1 238161248 PDGWVOOBYRQPNU-LBPRGKRZSA-N 219.284 1.636 0 50 BDAA O=C(Nc1ccc(F)nc1)c1cnn2c1CCC2 294984613 OVZXVEXPQKNEJO-UHFFFAOYSA-N 246.245 1.616 0 50 BDAA c1snnc1CN1CCC[C@@H]2COC[C@@H]21 660780619 NWNXQZGOJNBBRW-SCZZXKLOSA-N 225.317 1.149 0 50 BDAA CN(CCCn1cccn1)Cc1nccs1 670470281 ICKYMNMMMXSPDQ-UHFFFAOYSA-N 236.344 1.862 0 50 BDAA CN(Cc1ccccc1)C(=O)CN1CCCC1=O 243026 WZJBMLDIOFUIOM-UHFFFAOYSA-N 246.310 1.267 0 50 BDAA CCc1ccc(N[C@@H]2C=CS(=O)(=O)C2)cc1 1051604 KYUXMBQODIIOHI-GFCCVEGCSA-N 237.324 1.972 0 50 BDAA CCOc1nc(C)cc(COC)c1C(N)=O 1427974 BBDFUSPYUJKIBQ-UHFFFAOYSA-N 224.260 1.034 0 50 BDAA CCOc1cc(C)nc(N2CCOCC2)n1 2198334 JIPAVFNCBDCPFN-UHFFFAOYSA-N 223.276 1.020 0 50 BDAA COC(=O)C[C@H](N)c1ccc(C)cc1C 4499457 DVOQYEQMVYMSJH-NSHDSACASA-N 207.273 1.866 0 50 BDAA COc1ccc(Cl)cc1CNC[C@@H](C)O 6730048 UFQIFJUKTPDMGO-MRVPVSSYSA-N 229.707 1.819 0 50 BDAA CCSc1nnc(-c2ccccc2N)c(=O)[nH]1 8584476 OCIYLWBDDSEMNP-UHFFFAOYSA-N 248.311 1.526 0 50 BDAA O=C1[C@H]2CC=CC[C@@H]2C(=O)N1c1ccccn1 109770571 IZIDUIIJKSFQHI-UWVGGRQHSA-N 228.251 1.537 0 50 BDAA COc1cccn2c(=O)cc(Cl)nc12 118164481 WFYXXTCXWNPPBF-UHFFFAOYSA-N 210.620 1.357 0 50 BDAA COc1ncccc1-c1cc(C(N)=O)ccn1 32509044 BHEDWSOYJIBRHT-UHFFFAOYSA-N 229.239 1.251 0 50 BDAA Nc1ccn(Cc2cc(F)cc(F)c2)n1 67799894 ZNDXIQDPUGXXAC-UHFFFAOYSA-N 209.199 1.792 0 50 BDAA COC(=O)c1sccc1O[C@H](C)C(C)=O 170203 OFDOMMHJXSNKOP-SSDOTTSWSA-N 228.269 1.891 0 50 BDAA in-vitro COc1cc(C=O)c(Br)cc1O 562680 FVNRNBGSHCWQPD-UHFFFAOYSA-N 231.045 1.976 0 50 BDAA biogenic,in-vitro Cc1ccc(Cn2ccc(-n3cnnn3)n2)cc1 2786443 KFGKRBMHEIVKFX-UHFFFAOYSA-N 240.270 1.216 0 50 BDAA C[C@H](CC(N)=O)NC[C@H]1Oc2ccccc2[C@H]1C 366015608 BUFGFZPAIJQGIP-GIPNMCIBSA-N 248.326 1.405 0 50 BDAA Nc1c(C(=O)O)nnc2ccc(F)cc12 33895244 QBUGYSNCFMFXMD-UHFFFAOYSA-N 207.164 1.049 0 50 BDAA C[C@@H]1NCCC[C@H]1NC(=O)OC(C)(C)C 32915031 FBYZKXFNBXLZDN-DTWKUNHWSA-N 214.309 1.652 0 50 BDAA C[C@]1(NC(=O)c2cc(F)c[nH]2)CCCOC1 334343763 RLYXAEATUXEEAN-NSHDSACASA-N 226.251 1.453 0 50 BDAA Cc1cnc(=O)n(Cc2ccccc2F)c1 335678464 ATFDJVJYHQXVPI-UHFFFAOYSA-N 218.231 1.739 0 50 BDAA CCn1ncc2[nH]c(-c3ccc(OC)nc3)nc21 48376271 ZNNMQGCZJNXBFK-UHFFFAOYSA-N 243.270 1.850 0 50 BDAA NC(=O)c1ccc(Oc2ccccn2)cc1 198878795 DYNWUMJRSBBOEJ-UHFFFAOYSA-N 214.224 1.973 0 50 BDAA C[C@@H]1C=CC[C@H]2CS(=O)(=O)C[C@]12C 45070983 ZZOHZTRLAZDBMW-KXUCPTDWSA-N 200.303 1.633 0 50 BDAA CC(C)(C)OC(=O)N[C@@H]1CC[C@@H]1C(=O)O 82164167 JTMAFJQIPKPNFJ-NKWVEPMBSA-N 215.249 1.374 0 50 BDAA COC(=O)c1cccc2c1OC(F)(F)O2 91252166 YOFVVETULGVRHY-UHFFFAOYSA-N 216.139 1.795 0 50 BDAA O=C1Cc2c(cc(Cl)nc2Cl)N1 95763488 VQDZDOYUQMWZJX-UHFFFAOYSA-N 203.028 1.883 0 50 BDAA Cc1cn2nc(Br)ccc2n1 299889083 DFFANULZXFMHJE-UHFFFAOYSA-N 212.050 1.800 0 50 BDAA Cc1cccnc1[C@H](C)NC(=O)c1cncn1C 534648645 PHUOWWNQWLPRLU-JTQLQIEISA-N 244.298 1.615 0 50 BDAA C[C@H](NC(=O)NCCC(=O)O)C1=CCCCC1 827989621 DYDHZJNYUGOMCL-VIFPVBQESA-N 240.303 1.649 0 50 BDAA C=CC(=O)N1CCO[C@H](Cc2ccccc2)C1 863971340 PKCWMKAIEHBDGL-CYBMUJFWSA-N 231.295 1.643 0 50 BDAA CNc1ccccc1CN1CC(=O)N[C@H](C)C1 952964540 TVSNMQRGPOPWIB-SNVBAGLBSA-N 233.315 1.049 0 50 BDAA O=C(Nc1cccnc1C1CC1)[C@@H]1COCCO1 1335360898 GHLREHAFGYPUDH-NSHDSACASA-N 248.282 1.313 0 50 BDAA COc1ccc(C(=O)N(CC2CC2)C2CC2)nn1 169991385 XMVIPZRBJCYXKZ-UHFFFAOYSA-N 247.298 1.500 0 50 BDAA N=C1NC(=O)O[C@@]12CCc1ccccc12 170620280 YFDXZUWDIRWEFK-LLVKDONJSA-N 202.213 1.545 0 50 BDAA in-vitro COc1cc(NCc2c(C)n[nH]c2C)nc(N)n1 718350041 CAELYGYRCIRDLS-UHFFFAOYSA-N 248.290 1.019 0 50 BDAA C=CC(=O)N1CCC[C@@H](n2cc(C)cn2)C1 791358399 VEDOCFHCDDWWTG-LLVKDONJSA-N 219.288 1.541 0 50 BDAA Cc1cc(C)n(C[C@@H](C)NCCc2cnc[nH]2)n1 1506428478 XKUXGORTYNMUPC-LLVKDONJSA-N 247.346 1.444 0 50 BDAA Cc1ccc2nc(CCN3C[C@H](O)CO3)[nH]c2c1 1529090409 IMEWYBQKMJARNW-JTQLQIEISA-N 247.298 1.022 0 50 BDAA O=C(O)Cc1cccc(-c2ncc(F)cn2)c1 1250477989 WQEMLVXSYBWKHV-UHFFFAOYSA-N 232.214 1.910 0 50 BDAA N[C@H]1CCC[C@@H](C(=O)N2CCc3ccncc32)C1 335004422 BYTQTIVDQWOKFE-NEPJUHHUSA-N 245.326 1.488 0 50 BDAA Cc1coc(C(=O)N[C@H]2CCCSC2)n1 1616032184 IYOGSMDQVICGPW-QMMMGPOBSA-N 226.301 1.608 0 50 BDAA C[C@@H](CNCC1(O)CCOCC1)c1ccccc1 162275834 XKVSEANGMROMOD-ZDUSSCGKSA-N 249.354 1.921 0 50 BDAA CNC(=O)c1cccc(Br)c1 5510466 YBNPCJSZMYHDDR-UHFFFAOYSA-N 214.062 1.809 0 50 BDAA in-vitro COc1ccccc1N1CC[C@H](CN)C1 11891658 CVGYDKVFXXSBNS-SNVBAGLBSA-N 206.289 1.480 0 50 BDAA in-vitro CC[C@@]1(C)CCN(C(=O)c2cc(F)n[nH]2)C1 2325779719 ZMTFOQDOBHETHQ-NSHDSACASA-N 225.267 1.811 0 50 BDAA COc1cccc(C(=O)N2C[C@@H](C)O[C@H](C)C2)c1 265847 NVJVPQOZJKGVMB-GHMZBOCLSA-N 249.310 1.945 0 50 BDAA COc1ccccc1CCNC(=O)[C@H]1CCCO1 1054539 RABLHHNBOFMBRF-CYBMUJFWSA-N 249.310 1.533 0 50 BDAA CC(=O)CCCN1C(=O)c2ccccc2C1=O 1670792 DPATUMDQWSJANG-UHFFFAOYSA-N 231.251 1.652 0 50 BDAA CC(C)(C)OC(=O)NCc1cccc(C(=N)N)c1 2512966 CJDXXOHVNBRPMD-UHFFFAOYSA-N 249.314 1.995 0 50 BDAA Cc1ccc(C(=O)NCCN(C)C)cc1C 4907033 SJDABVIJVJWDGO-UHFFFAOYSA-N 220.316 1.595 0 50 BDAA COC(=O)CCc1nc2ccccc2oc1=O 8324070 OJXRRMSWAHHCHC-UHFFFAOYSA-N 233.223 1.294 0 50 BDAA N[C@@H]1CCN(Cc2ccc(F)c(Cl)c2)C1=O 53157946 WUQMYKXQOURNJF-SNVBAGLBSA-N 242.681 1.539 0 50 BDAA O=c1[nH]nc2n1C1C[C@@H]3CC2C[C@@H](C1)C3 100159965 NHMIFNRPUAJXFV-MSIFESELSA-N 205.261 1.420 0 50 BDAA CCOC(=O)c1cnn2cc(OC)ccc12 38540674 JFPMTUQUGCKZAT-UHFFFAOYSA-N 220.228 1.520 0 50 BDAA in-vitro CCOC(=O)CCC[C@H](C)C(=O)OCC 143226530 QLCLLIFUBQYPTD-VIFPVBQESA-N 216.277 1.919 0 50 BDAA CCC[C@H](N)C(=O)N[C@H]1CCCC[C@H]1C 232013738 GRXIWBAKFQTJIP-VWYCJHECSA-N 212.337 1.809 0 50 BDAA O=C1NCCCC[C@H]1N[C@@H]1C[C@H]2CC[C@H]1C2 250831477 JGTGYIRLAVRRBR-NNYUYHANSA-N 222.332 1.433 0 50 BDAA O=C(O)[C@H](O)c1ccc(F)c(Cl)c1F 258508126 REGRPAGOCJGNRI-SSDOTTSWSA-N 222.574 1.736 0 50 BDAA COC(=O)N[C@H](C)c1ncnn1-c1ccncc1 824155976 NIOUUUTWSIRBFJ-MRVPVSSYSA-N 247.258 1.079 0 50 BDAA O=C(O)[C@H]1Cc2ccccc2O[C@@H]1C(F)F 685939316 QYIUGQOEDXBLHI-CBAPKCEASA-N 228.194 1.956 0 50 BDAA CNC(=O)[C@@H]1CCC[C@@H]1N[C@@H]1C=CCCC1 242304961 YTPMHXFZITVUMD-UTUOFQBUSA-N 222.332 1.599 0 50 BDAA Cc1cscc1C(=O)N[C@@H](C)[C@@H](C)C(=O)O 164852631 GXLNBEPZIGUOKN-SFYZADRCSA-N 241.312 1.896 0 50 BDAA C=CC(=O)NCc1c(F)cc(C(=O)O)cc1F 1776004994 WKZDKELMVCSDOQ-UHFFFAOYSA-N 241.193 1.465 0 50 BDAA COc1ccnc(N2CCC[C@@]3(CCO3)CC2)n1 1776006435 VRFDMAVEGRUKOM-ZDUSSCGKSA-N 249.314 1.635 0 50 BDAA CS(=O)(=O)c1ccc(-c2cc(N)ncn2)cc1 82554552 WKWZKBQKHRMIQP-UHFFFAOYSA-N 249.295 1.129 0 50 BDAA COc1ccc(C(=O)O)c2c1CNCC2 214795400 GMNYYZFYNXDHPJ-UHFFFAOYSA-N 207.229 1.039 0 50 BDAA Cc1ccoc1[C@H](C)N[C@H]1CCCCNC1=O 170072113 GNBKKNAVCPBHOV-QWRGUYRKSA-N 236.315 1.907 0 50 BDAA COC[C@H](OC(=O)c1ccccc1)C(=O)OC 170599476 HGRIMPKJDVGASA-JTQLQIEISA-N 238.239 1.031 0 50 BDAA FC(F)(F)c1csc(Cn2ccnn2)n1 170599469 OJWNXCDEYWRLPT-UHFFFAOYSA-N 234.206 1.802 0 50 BDAA Cc1nc(C(=O)N[C@@H](CCO)C(C)(C)C)co1 170600730 YTNHMOXFSDIJQF-JTQLQIEISA-N 240.303 1.510 0 50 BDAA CC[C@@H]1CN(C(=O)c2cnccn2)CC[C@]1(C)O 211410478 DVPZMKICBSNEQJ-MFKMUULPSA-N 249.314 1.100 0 50 BDAA Cc1cc(O)nc(C(=O)N2CC[C@@H](C)[C@@H]2C)c1 334396991 CQPKLXAIJXNDPS-ZJUUUORDSA-N 234.299 1.966 0 50 BDAA O=C(N[C@@H]1CC[C@H](F)C1)c1ccc(O)nc1 334417136 QQZNXRIHZSQKFN-DTWKUNHWSA-N 224.235 1.408 0 50 BDAA O=C1C[C@@H](C(=O)O)Oc2ccc(F)cc21 16159371 BWXXHZKFLLLJQP-VIFPVBQESA-N 210.160 1.244 0 50 BDAA in-vitro COc1cccc(CN2CCCNCC2)c1 19366941 DQLMGHXVUWMDGK-UHFFFAOYSA-N 220.316 1.491 0 50 BDAA c1ncc(CNCc2cncs2)s1 164721483 ZWEBLZMVHASQJO-UHFFFAOYSA-N 211.315 1.889 0 50 BDAA O=C(N[C@H]1CCc2[nH]ncc2C1)N1CCCCC1 151404067 LJJPDZZFZNQNPR-NSHDSACASA-N 248.330 1.463 0 50 BDAA CC(=O)c1cnc(N2CCCCC2)nc1C 2350090 SLSFPTLEGUHGCR-UHFFFAOYSA-N 219.288 1.978 0 50 BDAA in-vitro CC(=O)Nc1cccc(Cl)c1C(=O)O 156660 VFHSJTHAMJFUCK-UHFFFAOYSA-N 213.620 1.997 0 50 BDAA in-vitro COc1cccnc1I 330897 NJFRZBAZMPWJKQ-UHFFFAOYSA-N 235.024 1.695 0 50 BDAA in-vitro CC(C)(CO)NC(=O)NC1CCCCC1 395847 BVJSMHNAYYOCPO-UHFFFAOYSA-N 214.309 1.389 0 50 BDAA COC(=O)[C@H]1CCN[C@H]1c1ccccc1C 4237754 GALNQGTTYINFJS-RYUDHWBXSA-N 219.284 1.819 0 50 BDAA in-vitro OC[C@@H]1C[C@H](F)CN1Cc1ccc2c[nH]nc2c1 336406006 QRQAXNGXFCWVGG-RYUDHWBXSA-N 249.289 1.468 0 50 BDAA O=C(O)c1csc(N2CCCCC2)n1 12336804 CTYVDXOBZLKERL-UHFFFAOYSA-N 212.274 1.832 0 50 BDAA in-vitro CC[C@@H](COC)NC(=O)[C@@H]1C[C@H]2C=C[C@H]1C2 253429439 NHOARBMYTCNWAN-FIQHERPVSA-N 223.316 1.740 0 50 BDAA NC[C@@]1(c2ccccc2)CCCC(=O)N1 1857783895 KGMIYCOXSBVHDF-GFCCVEGCSA-N 204.273 1.141 0 50 BDAA COCCNC(=O)c1ccc(C)cc1C 5059612 IILHRZFWOCLFFP-UHFFFAOYSA-N 207.273 1.680 0 50 BDAA COc1ccc2nc(CCn3cnnc3)[nH]c2c1 67604470 LPOZGTUZURJBKC-UHFFFAOYSA-N 243.270 1.406 0 50 BDAA C[C@@]1(Cc2ccccc2)OC(=O)N(N)[C@]1(C)O 4686494 PJKHVHYLFNKSSK-NWDGAFQWSA-N 236.271 1.022 0 50 BDAA C[C@@H](c1c[nH]c2ccccc12)[C@H](O)C(=O)O 12401854 NUFXPJOTSOMKFZ-CPCISQLKSA-N 219.240 1.717 0 50 BDAA biogenic COC(=O)C1=C(C)N(Cc2cccnc2)C(=O)C1 179340 PAJUWCQBIRFLPF-UHFFFAOYSA-N 246.266 1.261 0 50 BDAA CCOC(=O)COc1cccc2nsnc12 323239 SIZDQTFXNGXUNV-UHFFFAOYSA-N 238.268 1.633 0 50 BDAA CN1CCC[C@@H](OC(=O)c2cccs2)C1 375736 JCIYWNFSCWIQCD-SECBINFHSA-N 225.313 1.999 0 50 BDAA CN(c1ccccc1)[C@H]1SC(=O)NC1=O 1317785 HNFHTARURWZKBV-VIFPVBQESA-N 222.269 1.432 0 50 BDAA Nc1nc2cc(Cl)ccc2n1CCCO 4709834 NSMVCZCLMLZSOB-UHFFFAOYSA-N 225.679 1.654 0 50 BDAA in-vitro CCOC(=O)[C@H](C(=O)O)c1ccccc1 88561 INQWZSLKTMTMSK-VIFPVBQESA-N 208.213 1.418 0 50 BDAA in-vitro CCOC(=O)c1cnc(SC)nc1OC 26506699 FNWWMJPISKFNPW-UHFFFAOYSA-N 228.273 1.384 0 50 BDAA O=C(c1cccc(Cl)n1)N1CCOCC1 51072523 JZBUENPYRBPTJG-UHFFFAOYSA-N 226.663 1.207 0 50 BDAA CN(C)CCNCCCOc1ccccc1 20418901 QSOMBQDKMANQNB-UHFFFAOYSA-N 222.332 1.607 0 50 BDAA CC(C)NC(=O)c1cc2c([nH]c1=O)CCCC2 68226785 HUXBKRVLKSDLSD-UHFFFAOYSA-N 234.299 1.392 0 50 BDAA C=CC(=O)N1CC(O)=N[C@@H]2CCCC[C@H]21 328594361 FORMSNCAVSYOOZ-RKDXNWHRSA-N 208.261 1.282 0 50 BDAA CN1CCC[C@@H]1CNc1ncc(Cl)cn1 224407747 MQAWCLJCLZKRKH-SECBINFHSA-N 226.711 1.636 0 50 BDAA NC(=O)Cc1c[nH]c2c(Cl)cccc12 39186185 ZZKPMOVMDDOLFC-UHFFFAOYSA-N 208.648 1.849 0 50 BDAA CC1(C)CN(S(=O)(=O)C2CC2)[C@H]2CCC[C@H]21 334376656 FHSKGCIHIWUGLN-MNOVXSKESA-N 243.372 1.989 0 50 BDAA CCn1nccc1CNc1nnc2ccccn12 157148698 KIEGWXHXBDEZAN-UHFFFAOYSA-N 242.286 1.558 0 50 BDAA C[C@@H](NC(=O)c1ccncn1)C(C)(F)F 334633365 DQDDUXMBNNQZDL-ZCFIWIBFSA-N 215.203 1.250 0 50 BDAA CN(Cc1cc(F)c(F)c(F)c1)C(N)=O 336557478 SCTNAKTXAGPIEG-UHFFFAOYSA-N 218.178 1.614 0 50 BDAA O=C1NC[C@H](c2ccccc2)[C@]12CCCNC2 44136827 KIALTMINMJWBTC-TZMCWYRMSA-N 230.311 1.270 0 50 BDAA CCN(CC)c1cc(-c2ccoc2)nc(N)n1 426477186 JBNMMXNPXCUADL-UHFFFAOYSA-N 232.287 2.165 0 50 BDAA CC(C)COC(=O)n1[nH][n+](=O)c2ccccc21 334157410 COYMHCXTLTXJLL-UHFFFAOYSA-N 236.251 1.525 0 50 BDAA COc1cc(CNC(=O)C2CC2)ccc1C(=O)O 237335575 MVJKPCFGYZWAQP-UHFFFAOYSA-N 249.266 1.420 0 50 BDAA C[C@@H](C[S@](C)=O)NC(=O)Cc1ccccc1 182751194 OQUXDLTVSUSCLB-QFYYESIMSA-N 239.340 1.112 0 50 BDAA CCOC(=O)N1C=C[C@@]2(C)C=C[C@H](C)C(=O)N12 252500401 SUSCHEYKLFBJAQ-JOYOIKCWSA-N 236.271 1.680 0 50 BDAA OCC1(CN[C@H]2CCN(c3ccccc3)C2)CC1 534658136 AIGQQNYFAHBZMJ-ZDUSSCGKSA-N 246.354 1.627 0 50 BDAA O=C(O)[C@H]1Cc2ccc(Br)cc2O1 205917102 OCVAAFRREAQYGY-MRVPVSSYSA-N 243.056 1.837 0 50 BDAA Cc1ccc2n[nH]cc2c1[C@@H]1C[C@@H](CN)CCN1 757215143 VAYZECGCXGPINQ-GWCFXTLKSA-N 244.342 1.871 0 50 BDAA CCOC(=O)C(=O)c1cnc2ccccn12 67174014 GTTUUUVRWZJOER-UHFFFAOYSA-N 218.212 1.080 0 50 BDAA in-vitro C=CS(=O)(=O)CCC(=O)Nc1cnsc1 952880025 MMLLZSHBQDCCGP-UHFFFAOYSA-N 246.313 1.030 0 50 BDAA NC[C@@H](CCC(=O)O)C(F)(F)C(F)(F)F 1775956313 MQPWIHMEMNKWOL-SCSAIBSYSA-N 235.152 1.624 0 50 BDAA COC(=O)C[C@@H]1COc2cc(O)ccc21 72482121 RHMDISFJOKCCAQ-SSDOTTSWSA-N 208.213 1.431 0 50 BDAA in-vitro N[C@]1(c2ccccc2Cl)CCC[C@H](O)C1=O 82305402 CFBVGSWSOJBYGC-JQWIXIFHSA-N 239.702 1.608 0 50 BDAA in-vitro Cn1c(C(=O)O)cc2c(Cl)ncnc21 95627664 UDABJXOSWSKLJR-UHFFFAOYSA-N 211.608 1.320 0 50 BDAA in-vitro CS[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)O 210894088 VTYCELLHZDKKLC-RQJHMYQMSA-N 249.332 1.716 0 50 BDAA Cc1ccn(CCN2CCO[C@H](C3CC3)C2)n1 1506420385 BOEXVTXOXIKKEA-ZDUSSCGKSA-N 235.331 1.302 0 50 BDAA Nc1nc2ccc(CC(=O)O)cc2s1 215291 NHWREWFNNXLTDT-UHFFFAOYSA-N 208.242 1.506 0 50 BDAA in-vitro Cc1ccc(N2C[C@@H](C(=O)O)CC2=O)cc1 269419 LWBXWUBOAVLXAX-VIFPVBQESA-N 219.240 1.433 0 50 BDAA in-vitro O=C(Nc1cnccn1)c1ccncc1 1055886 QWKLSGFIKAXFMN-UHFFFAOYSA-N 200.201 1.124 0 50 BDAA aggregator O=C(NC[C@@H]1CCCC1(F)F)c1cc[nH]n1 334529520 RDDKTUBAYJFSLL-ZETCQYMHSA-N 229.230 1.575 0 50 BDAA Cc1ccc(S(=O)(=O)NC2CC2)cc1N 11736954 UQONABORAOZZCR-UHFFFAOYSA-N 226.301 1.018 0 50 BDAA in-vitro CN(C(=O)c1cc(Cl)cs1)C1(CO)CC1 854436333 XPVTXLMDQCIGFP-UHFFFAOYSA-N 245.731 1.998 0 50 BDAA Cc1cocc1C(=O)NCc1cc(C(=O)O)co1 1600644095 PGMKBGJWQTZOQN-UHFFFAOYSA-N 249.222 1.809 0 50 BDAA COc1ccc([C@@H](CN)N2CCOCC2)cc1 19362034 ZDQVUBJFLWWYQA-CYBMUJFWSA-N 236.315 1.027 0 50 BDAA biogenic,in-vitro Cc1cc(C[C@H](C)NC(=O)c2ncoc2C)n[nH]1 161665013 XNHUMNNJAGSNDA-ZETCQYMHSA-N 248.286 1.376 0 50 BDAA Cc1ccc2oc(N3CCCNCC3)nc2n1 34924887 HLUSEEWUHPAITI-UHFFFAOYSA-N 232.287 1.331 0 50 BDAA in-vitro Cc1c(-c2nnc3n2CCSCC3)cnn1C 1772817295 BQUUBANYOORAQT-UHFFFAOYSA-N 249.343 1.276 0 50 BDAA Cc1ccc(C23OC(=O)CC2CC(=O)O3)cc1 1776111615 HJYWJENWEALEHZ-UHFFFAOYSA-N 232.235 1.658 0 50 BDAA CCc1cc(-c2nc(C[C@H]3CCCO3)no2)n[nH]1 265037886 QFSPMGTVJYFNTF-SECBINFHSA-N 248.286 1.744 0 50 BDAA COc1cccc(C(=O)NCCN2CCCC2)c1 5012990 GIOZVBDKNAEASH-UHFFFAOYSA-N 248.326 1.521 0 50 BDAA Nc1ncnc(NCc2ccccc2)n1 5933520 VWWIROAZLXEHMJ-UHFFFAOYSA-N 201.233 1.066 0 50 BDAA CC[C@@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)O 13682386 URIQZQGHAKCXFS-SECBINFHSA-N 246.266 1.761 0 50 BDAA O=C(O)c1ccc(C(=O)O)c(-n2cccc2)c1 19702636 LXZZEAZJBAQLLB-UHFFFAOYSA-N 231.207 1.874 0 50 BDAA CCSCCN[C@H](C)c1n[nH]c(C)n1 379585935 QEDPNDIWDOJTKE-SSDOTTSWSA-N 214.338 1.517 0 50 BDAA O=C(N1CC[C@@H](O)CC12CCC2)C(F)(F)F 851705855 WCVIXGQMFOIQNS-SSDOTTSWSA-N 237.221 1.455 0 50 BDAA O=C(Nc1ncc(C2CC2)o1)[C@@H]1[C@H]2COC[C@H]21 2325799973 CCLPXJOSCOQXLU-MBTKJCJQSA-N 234.255 1.383 0 50 BDAA O=C(O)CN1C(=O)OC[C@@H]1c1ccccc1 395520 PUKMRNJLFMISMT-SECBINFHSA-N 221.212 1.265 0 50 BDAA CCCCOC(=O)C(=O)OCCCC 1586759 JKRZOJADNVOXPM-UHFFFAOYSA-N 202.250 1.673 0 50 BDAA endogenous,in-man CCOC(=O)N(C(=O)OCC)C(=O)OCC 1692508 WMXDFLUIDJYHMF-UHFFFAOYSA-N 233.220 1.758 0 50 BDAA CCCn1nccc1N=c1cccc(OC)[nH]1 2356156951 XYELLMOMGFUXLV-UHFFFAOYSA-N 232.287 1.862 0 50 BDAA COC(=O)C[C@@H](N)c1ccc(C)cc1C 4499456 DVOQYEQMVYMSJH-LLVKDONJSA-N 207.273 1.866 0 50 BDAA CN1CCN(C(=O)NCc2ccccc2)CC1 4847587 VVYSNDPTUQUFQP-UHFFFAOYSA-N 233.315 1.144 0 50 BDAA Cc1cc(N2C(=O)[C@@H]3C[C@H](C)CCN3C2=O)no1 225452829 BDMXPNGHFBOBRV-APPZFPTMSA-N 249.270 1.550 0 50 BDAA COc1ccc(CNCC2CCNCC2)cc1 10434699 HTLNHPDTHPAXTA-UHFFFAOYSA-N 234.343 1.784 0 50 BDAA O=C1CCN(CCOCc2ccccc2)CC1 20247164 PYNDXOVZONJXIJ-UHFFFAOYSA-N 233.311 1.868 0 50 BDAA Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1 6310 MQJKPEGWNLWLTK-UHFFFAOYSA-N 248.307 1.684 0 50 BDAA biogenic,fda CC(=O)NCCc1nc2ccccc2n1C 200948 HBLPBWLPEUCMPA-UHFFFAOYSA-N 217.272 1.252 0 50 BDAA CCOC(=O)CCNCc1ccccc1 1673233 HCTJHQFFNDLDPF-UHFFFAOYSA-N 207.273 1.729 0 50 BDAA biogenic,in-vitro CCC1(CC)[C@H](N[C@H](C)CO)C[C@H]1OC 132709947 LKRFGQWJECYRMS-GMTAPVOTSA-N 215.337 1.551 0 50 BDAA Ic1cccc2ccnn12 44857671 YWJZQILUQKLMRZ-UHFFFAOYSA-N 244.035 1.939 0 50 BDAA CCOC(=O)C(=O)c1ccc(F)cc1OC 43504478 SWYGUIHXDGTTCT-UHFFFAOYSA-N 226.203 1.580 0 50 BDAA Cc1cc(F)ccc1OCc1ncnn1C 162056068 PEPGKUQZQREIJZ-UHFFFAOYSA-N 221.235 1.842 0 50 BDAA CCOC(=O)c1c[nH]c2cccc(F)c2c1=O 90470890 YKMHZVBKYDKXQO-UHFFFAOYSA-N 235.214 1.844 0 50 BDAA CC1(C)C[C@H]1C(=O)NCc1cnc2cnccn12 426396344 DAWAFIQYIICWMY-JTQLQIEISA-N 244.298 1.392 0 50 BDAA CCN(Cc1ccncc1)C(=O)[C@@H]1CCCCO1 97776217 CMPYWTZWIJTDRD-ZDUSSCGKSA-N 248.326 1.999 0 50 BDAA CCCc1nc(N2CCC(CNC)CC2)no1 534668926 QKLYMUWVNWDRLT-UHFFFAOYSA-N 238.335 1.458 0 50 BDAA CN(C[C@@H]1CCCO1)c1ncnc2[nH]ccc12 263753191 GXOZDKHLWHBYIJ-VIFPVBQESA-N 232.287 1.573 0 50 BDAA CCc1cc(-c2cc(C)[nH]n2)nc(N(C)C)n1 534647925 WDAQMOHHFAPWEH-UHFFFAOYSA-N 231.303 1.804 0 50 BDAA CCOC(=O)[C@H]1CC[C@H](C(=O)OCC)C1 115383106 JQQVLBVQBKQHGD-IUCAKERBSA-N 214.261 1.529 0 50 BDAA Cc1nn(C)c(C#N)c1Br 147876658 YGUFOZWTNSRDDX-UHFFFAOYSA-N 200.039 1.363 0 50 BDAA CO[C@H](C)C(=O)N(C)Cc1ccnc(C)c1 584899474 LCIDHTWNAVFBNT-SNVBAGLBSA-N 222.288 1.383 0 50 BDAA CCc1noc(CCN[C@H](C)Cn2ccnc2)n1 670456267 MMTDYEZFFPPAAX-SNVBAGLBSA-N 249.318 1.049 0 50 BDAA CCc1n[nH]cc1N1CCC(C(=O)O)CC1 685948224 BICAJXAWLJZUAC-UHFFFAOYSA-N 223.276 1.273 0 50 BDAA N[C@H](c1ccns1)C1(O)CC(CF)(CF)C1 958527882 IFZLAOWTLGCSSI-MRVPVSSYSA-N 248.298 1.593 0 50 BDAA C[C@H](NC1(C(N)=O)CC1)[C@@H]1C[C@H]2C=C[C@H]1C2 888095420 CXSXDDMBKHLDRZ-NAKRPEOUSA-N 220.316 1.195 0 50 BDAA C[C@@H]1C[C@@H](c2nc(-c3cc[nH]n3)no2)CCO1 1775987906 AWRFUOCCDAQWMX-SFYZADRCSA-N 234.259 1.742 0 50 BDAA c1ccc(-n2cccn2)c(OC[C@@H]2CO2)c1 218259240 QTABWCABPSARRJ-JTQLQIEISA-N 216.240 1.650 0 50 BDAA CC(C)C[C@@H]1COCCN1c1ccncn1 170606603 AGPDRSFOYWGZPQ-LLVKDONJSA-N 221.304 1.728 0 50 BDAA CSCC(=O)N[C@@H]1CCCC[C@H]1F 306343477 CWEZLBVFWUNEPO-HTQZYQBOSA-N 205.298 1.746 0 50 BDAA Cc1nn(C)cc1NC(=O)N1CCC[C@H](C)C1 189716446 WMDLCOFUVSYKOZ-VIFPVBQESA-N 236.319 1.992 0 50 BDAA CCN1CCn2c(CC3CC3)nnc2C1 649706664 QAYNJHFIQBEWFX-UHFFFAOYSA-N 206.293 1.066 0 50 BDAA NNC(=S)c1ccc2ccccc2c1 196582850 QDTSELYJZXKRLN-UHFFFAOYSA-N 202.282 1.979 0 50 BDAA COc1ccccc1CC(=O)NC1CC1 6725909 USFNCMQOWIXXJP-UHFFFAOYSA-N 205.257 1.516 0 50 BDAA O[C@@H]1CN(C2CCCC2)C[C@H]1Cc1cnccn1 1529172831 JBZDFSWJWFSVQB-BXUZGUMPSA-N 247.342 1.254 0 50 BDAA Cc1nccc(N2CCC[C@@]3(CCC[C@H]3O)C2)n1 1704339684 WMGHNBPETVYNIT-OCCSQVGLSA-N 247.342 1.916 0 50 BDAA NC(=O)c1cc(Br)c(Cl)cc1N 217044627 JZNSETMXBSXIHB-UHFFFAOYSA-N 249.495 1.784 0 50 BDAA in-vitro CC(C)(C)OC(=O)N[C@@H]1CNC[C@@H](F)C1 107267003 ACHGEWOGBWGEEL-YUMQZZPRSA-N 218.272 1.211 0 50 BDAA in-vitro CN1CCCN(C(=O)c2ccc(F)cc2)CC1 6741736 YHOZBJQRGJOBIC-UHFFFAOYSA-N 236.290 1.603 0 50 BDAA CCc1nnc(NC(=O)[C@]2(C)C[C@H]2F)s1 335091981 KLSDDTJIAAZWOA-MLUIRONXSA-N 229.280 1.787 0 50 BDAA C=CC(=O)N1CCO[C@](C)(c2ccccc2)C1 1120458825 BTMJDVNLOYNHSC-AWEZNQCLSA-N 231.295 1.947 0 50 BDAA CCCN(c1ncnc2[nH]cnc12)C1CC1 142031520 LSWPIVYCOSCUBJ-UHFFFAOYSA-N 217.276 1.732 0 50 BDAA COc1ccc(S(=O)(=O)CC(C)=O)cc1 20223771 SKYVAGABDXUVRW-UHFFFAOYSA-N 228.269 1.058 0 50 BDAA in-vitro Cc1ccc(S(N)(=O)=O)c2ccccc12 11757572 WOBBRWHKRDQDRS-UHFFFAOYSA-N 221.281 1.796 0 50 BDAA O=C1CCN([C@@H](C(=O)O)c2ccccc2)CC1 11962660 QCBIWGPSVRMWGK-GFCCVEGCSA-N 233.267 1.477 0 50 BDAA CC(C)CNC(=O)c1ccc(CN)cc1 19722287 PMJSHRYFJFJQMK-UHFFFAOYSA-N 206.289 1.531 0 50 BDAA N=C(N)Nc1nc2cc(Cl)ccc2o1 19866323 GBKJNSTZJIUTER-UHFFFAOYSA-N 210.624 1.787 0 50 BDAA CC1(C)Cc2cc3n(c2C1)CCNC3=O 167001842 XIUNFLQSJSCQRM-UHFFFAOYSA-N 204.273 1.356 0 50 BDAA C[C@@H]1NCCN(C(=O)OC(C)(C)C)[C@@H]1C 12357174 RMTXPZPWCLGBFD-DTWKUNHWSA-N 214.309 1.604 0 50 BDAA in-vitro O=C(N[C@H]1[C@@H]2C[C@@H]1CN2)OCc1ccccc1 306394356 FPINETZHLHKVQZ-GRYCIOLGSA-N 232.283 1.273 0 50 BDAA O=S(=O)(O)c1cccc2cccnc12 1706237 SXVRECLPTCOMIA-UHFFFAOYSA-N 209.226 1.482 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1C[C@H]2CNC[C@@H]2C1 6692952 FYUVLZRRIRGSTE-RKDXNWHRSA-N 212.293 1.073 0 50 BDAA in-vitro O=C(NCCc1c[nH]cn1)NC1CCCCC1 6694497 CUUHSHWXWNKYDP-UHFFFAOYSA-N 236.319 1.584 0 50 BDAA C[C@@H](N[C@@H]1COC[C@@H]1O)c1coc2ccccc12 926778940 MUKKMRIUJRMHEM-WQAKAFBOSA-N 247.294 1.843 0 50 BDAA Cc1cc(C(=O)N[C@@H](C)c2ccn(C)n2)on1 1262628481 WLCCTPLJIUGZEE-QMMMGPOBSA-N 234.259 1.208 0 50 BDAA COC[C@@H]1CCCN1C(=O)[C@@H]1CCC[C@@H](N)C1 237181439 OMYAMYVTGCCUEY-UTUOFQBUSA-N 240.347 1.141 0 50 BDAA CCC[C@@H](CNC(=O)[C@]1(C)CC1(F)F)C(=O)O 263221804 PFSLNKZLOKNUBB-XVKPBYJWSA-N 249.257 1.649 0 50 BDAA CCOC(=O)CN1CCOC[C@]1(C)CC 340888404 PPMPUKYLJCUWBW-NSHDSACASA-N 215.293 1.050 0 50 BDAA COc1ccc(Oc2cc(F)nc(N)n2)cc1 272483 WWBGJYVDCUZMQR-UHFFFAOYSA-N 235.218 1.999 0 50 BDAA CC1(C)Cc2ccccc2[C@H]2C[C@@H](O)C(=O)N21 322071 JARCDROXSKEJGZ-VXGBXAGGSA-N 231.295 1.656 0 50 BDAA biogenic CC(C)(COC(N)=O)[C@@H](O)c1ccccc1 391418 FTJORBPREQLJRP-JTQLQIEISA-N 223.272 1.842 0 50 BDAA CC(=O)NC(=S)Nc1ccc(C(C)=O)cc1 454141 NBCIOEBCTYXIML-UHFFFAOYSA-N 236.296 1.722 0 50 BDAA CCCOC(=O)CCC(=O)OCCC 1556517 SZHZCPHKDJWHNG-UHFFFAOYSA-N 202.250 1.673 0 50 BDAA in-vitro,metabolite Cc1cc(C)c(S(=O)(=O)O)cc1C 1640040 RFDZNGIWELUYOT-UHFFFAOYSA-N 200.259 1.859 0 50 BDAA Cc1ccc(N2CCS[C@@H]2C(=O)O)cc1 4599796 JZTNITXHWUANHS-SNVBAGLBSA-N 223.297 1.959 0 50 BDAA Nc1ccc(NC[C@H]2CCCO2)c(C(=O)O)c1 4629553 WDIRKHDCKISVHQ-SECBINFHSA-N 236.271 1.558 0 50 BDAA Cc1cc(N2C(=O)[C@@H]3C[C@@H](C)CCN3C2=O)no1 225452865 BDMXPNGHFBOBRV-CBAPKCEASA-N 249.270 1.550 0 50 BDAA CCn1c(=O)c(=O)n(CC)c2cc(N)c(C)cc21 9879957 HEPOXDYUMRLWFB-UHFFFAOYSA-N 247.298 1.094 0 50 BDAA COc1ccc2nc(OC)c(C(=O)O)cc2c1 26440693 FFTCIMLEPMNIKC-UHFFFAOYSA-N 233.223 1.950 0 50 BDAA Cc1nc(Cl)c(C(=O)O)c(C(=O)O)c1O 39123722 VNBIPGLCXRTPIF-UHFFFAOYSA-N 231.591 1.145 0 50 BDAA CC(C)[C@H]1CO[C@@H]2CCSCC(=O)N12 34604651 DCIDQFQEFRCDOM-PSASIEDQSA-N 215.318 1.333 0 50 BDAA FC(F)[C@H]1CCCN1Cc1cc[nH]n1 335997502 ADJQSLXEESBTBO-MRVPVSSYSA-N 201.220 1.639 0 50 BDAA O=C(NCC1CC(F)(F)C1)[C@H]1CC12CC2 335048881 RUNIIZOSSDAEOM-MRVPVSSYSA-N 215.243 1.948 0 50 BDAA Cc1cccc(C(=O)N2CCC[C@H]2CN)c1F 132363088 WOLRMRYQDGOWJR-JTQLQIEISA-N 236.290 1.697 0 50 BDAA CO[C@H]1CCN(C(=O)OC(C)(C)C)[C@@H]1C(=O)O 141108010 KJHHOIMTQSCHFE-YUMQZZPRSA-N 245.275 1.095 0 50 BDAA NCCCCCN1CCC(F)(F)CC1 85652809 TZIOXBKABZNTJA-UHFFFAOYSA-N 206.280 1.847 0 50 BDAA COc1c(C)c([C@@H](O)C(=O)O)c(C)c(C)c1O 86032625 JSQMVLISPYWMFA-SNVBAGLBSA-N 240.255 1.444 0 50 BDAA c1ccc(C[C@H]2COC(c3cnccn3)=N2)cc1 221642881 MCOJZOIJIYNLAQ-LBPRGKRZSA-N 239.278 1.865 0 50 BDAA O=C(N[C@@H]1CCSC1)c1cncc(F)c1 268291292 USFYYGLXVALAQD-SECBINFHSA-N 226.276 1.456 0 50 BDAA CCOc1ccnc(N2CCO[C@H](C3CC3)C2)n1 670472803 LRKSXQYXBULWPN-NSHDSACASA-N 249.314 1.491 0 50 BDAA Cc1cnc(CN(C)Cc2ncc[nH]2)cn1 686011808 ARVYJCVJPWEQCL-UHFFFAOYSA-N 217.276 1.140 0 50 BDAA Cn1c(=O)n(CN2CCCC2)c2ccccc21 685939918 OFAKJYWXALSQOJ-UHFFFAOYSA-N 231.299 1.393 0 50 BDAA Cc1cc2c[nH]nc2cc1[C@@H]1NCCC[C@@H]1N 757216221 ZCHFYUIOTSZBTK-AAEUAGOBSA-N 230.315 1.623 0 50 BDAA CC(C)c1nccn1CCCN[C@@H]1CCOC1 952966113 HTYRXULMOOCHQP-GFCCVEGCSA-N 237.347 1.775 0 50 BDAA Cc1cn(C)nc1CN[C@@]12CCC[C@H]1NCC2 1775962443 LASVSDKYLCOZCZ-CHWSQXEVSA-N 234.347 1.103 0 50 BDAA CCOC(=O)c1ccc(-n2cccn2)cc1N 90470755 SRCSLEISLZCLAM-UHFFFAOYSA-N 231.255 1.631 0 50 BDAA in-vitro Cn1ccc(-n2c(N)nc3ccccc32)n1 86781372 PZAPXYHLIMZBSP-UHFFFAOYSA-N 213.244 1.341 0 50 BDAA in-vitro CCOC(=O)[C@H]1CCc2ccncc2C1=O 91692798 LPGAXSLNOCINCN-VIFPVBQESA-N 219.240 1.390 0 50 BDAA in-vitro CC(C)(CCO)CNCc1ccc(F)cn1 703513164 SYABGUXWMSLBKI-UHFFFAOYSA-N 226.295 1.719 0 50 BDAA C=CC(=O)NC[C@@](C)(O)c1ccc(C)o1 585086864 GXIBOACDRVKVGE-LLVKDONJSA-N 209.245 1.098 0 50 BDAA C=CC(=O)NC[C@H]1CC(C)(C)OC1(C)C 709682559 GRRCPBCSMLWQDZ-SECBINFHSA-N 211.305 1.882 0 50 BDAA FCCCn1nnnc1-c1ccncc1 195563397 XXRAADJNUBTNSS-UHFFFAOYSA-N 207.212 1.095 0 50 BDAA CC(=O)N1CCC[C@H](CN2CCCC2)C1 19228824 CUBJWUIMKZQYKM-GFCCVEGCSA-N 210.321 1.341 0 50 BDAA Cc1ccc(-c2nn3cnnc3s2)cc1N 9096394 RHXRYQGBOVPKAL-UHFFFAOYSA-N 231.284 1.743 0 50 BDAA in-vitro CCn1ccc(CSCC(=O)O)n1 12398835 KFOWTVDCKNFJMY-UHFFFAOYSA-N 200.263 1.221 0 50 BDAA in-vitro CCSCC[C@H](C)N(C)C(=O)[C@H](C)N 121643271 MCLMRJIDUQYFBT-IUCAKERBSA-N 218.366 1.324 0 50 BDAA O=c1cc(CO[C@@H]2CCCCO2)occ1O 34130599 RAXXDUFDJJNHTI-LLVKDONJSA-N 226.228 1.389 0 50 BDAA in-vitro COCCn1ccc2c(Cl)ncnc21 34550142 NYTHDOGSBSFBIR-UHFFFAOYSA-N 211.652 1.731 0 50 BDAA in-vitro O=C(c1ccc(F)c(F)c1)N1CCNCC1 5001285 ADUNZIXVJYFOSR-UHFFFAOYSA-N 226.226 1.010 0 50 BDAA in-vitro N=C1NC(=O)/C(=C/c2ccc(C=O)cc2)S1 5633352 WFARYPQPRBQJFA-UITAMQMPSA-N 232.264 1.638 0 50 BDAA CC[C@@H](C)c1c(O)nc(S)[nH]c1=O 5686566 BLSSQUNLOYTCIY-SCSAIBSYSA-N 200.263 1.278 0 50 BDAA O=C(CC1CCNCC1)NCc1ccccc1 19801979 DNKVXHHXDVPLPG-UHFFFAOYSA-N 232.327 1.693 0 50 BDAA CC(C)n1c(=O)[nH]c2ccc(C(=O)O)cc21 169050382 ASRBUXIQHDAEIL-UHFFFAOYSA-N 220.228 1.609 0 50 BDAA O=Cc1ncccc1N1CCC(F)(F)C1 169725609 UDSGUUDEGGZFLC-UHFFFAOYSA-N 212.199 1.740 0 50 BDAA O=Cc1cc(I)ccc1O 154987 PDFVIWFKGYODKD-UHFFFAOYSA-N 248.019 1.809 0 50 BDAA in-vitro CC(C)[C@H]1OCC[C@@H]1CN[C@H]1CCOC1 328617037 CICZAYZNESYQIY-GRYCIOLGSA-N 213.321 1.426 0 50 BDAA COc1ccc2[nH]cc(CCNC(C)=O)c2c1 57060 DRLFMBDRBRZALE-UHFFFAOYSA-N 232.283 1.855 0 50 BDAA endogenous,world COc1ccc2c(c1)C(=O)C[C@](O)(C(F)F)O2 438318 QODJXMCLPVAXSU-LLVKDONJSA-N 244.193 1.614 0 50 BDAA COc1ccc(-c2cc(C(=O)O)n(C)n2)cc1 324162 SJOBKJSBBATDEB-UHFFFAOYSA-N 232.239 1.794 0 50 BDAA Cc1cccc2[nH]cc(C[C@@H](N)C(=O)O)c12 403084 FPJGLSZLQLNZIW-SECBINFHSA-N 218.256 1.431 0 50 BDAA in-vitro COc1cc2c(cc1-c1ccc(=N)[nH]c1)OCO2 2356146106 RSWMPPLHWDQDQN-UHFFFAOYSA-N 244.250 1.898 0 50 BDAA Nc1c(F)cc(Br)cc1C(=O)O 2523074 CLJZODGTJUYULK-UHFFFAOYSA-N 234.024 1.869 0 50 BDAA Nc1cc(C(=O)O)ccc1NC[C@H]1CCCO1 4535823 NOQZJPNPEJXAFH-SECBINFHSA-N 236.271 1.558 0 50 BDAA Fc1ccc(CN[C@@H]2CCSC2)nc1 307708967 KUTLUGZKDNDKEJ-SNVBAGLBSA-N 212.293 1.816 0 50 BDAA CC1(C)OC[C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1 108474525 NKZDPBSWYPINNF-RBXMUDONSA-N 230.260 1.014 0 50 BDAA Cc1c(C(=O)O)sc2ncnc(N(C)C)c12 20327651 UBIJBFGXUJVQBK-UHFFFAOYSA-N 237.284 1.764 0 50 BDAA CCOC(=O)c1c(C)[nH]c(C(=O)COC)c1C 66324433 RDNWHULVLOSOCD-UHFFFAOYSA-N 239.271 1.637 0 50 BDAA Cn1ccnc1-c1nccn1CCn1ccnc1 67726032 USMJVERLBPPQGF-UHFFFAOYSA-N 242.286 1.180 0 50 BDAA CCc1cnc(C)nc1N[C@@H]1CC(=O)N(CC)C1 65372328 SZMCLAMPVNGLMH-LLVKDONJSA-N 248.330 1.380 0 50 BDAA CCOC(=O)[C@](C)(NC(=O)[C@@H]1C[C@H]1C)C(C)C 252505331 LESZNAAFVTXFMM-GIPNMCIBSA-N 241.331 1.736 0 50 BDAA CC(C)C[C@]1(CO)CCCN(CC(=O)O)C1 67881668 MXXPXCIZHJFOLP-GFCCVEGCSA-N 229.320 1.192 0 50 BDAA COc1ccc2nccc(C(=O)O)c2c1 1596031 XXLFLUJXWKXUGS-UHFFFAOYSA-N 203.197 1.942 0 50 BDAA biogenic,in-vitro CCn1cc(-c2ccnc(S)n2)c(C)n1 2538088 MXOMKLHXSZSKTR-UHFFFAOYSA-N 220.301 1.957 0 50 BDAA CC(=O)CC1(C(=O)N2CCSCC2)CCC1 253421041 OMPPNXLRFYFQGV-UHFFFAOYSA-N 241.356 1.711 0 50 BDAA CC1(CNC(=O)OC(C)(C)C)COC1 39091339 UGBWAOZVKHUEIF-UHFFFAOYSA-N 201.266 1.548 0 50 BDAA CCOC(=O)c1ccc(N2CCN(C)CC2)cc1 44960042 VKWDRYXONDYIGN-UHFFFAOYSA-N 248.326 1.615 0 50 BDAA COc1ccc2occ(CO)c(=O)c2c1 44125737 NUOUTAPPXWAOCT-UHFFFAOYSA-N 206.197 1.294 0 50 BDAA O=C1NCC[C@H]1Nc1ccc(Cl)cc1F 179037632 PPZXYOHQMAYVKZ-SECBINFHSA-N 228.654 1.780 0 50 BDAA Nc1nccc2[nH]cc(Br)c12 82372920 CQMSHLQPFKLVMN-UHFFFAOYSA-N 212.050 1.908 0 50 BDAA C[C@H](COc1ccccc1)NS(C)(=O)=O 48672838 PFQCHOXMLJXFSI-SECBINFHSA-N 229.301 1.003 0 50 BDAA O=C(O)c1ncnc2[nH]cc(Br)c12 97758467 BUQMKBUEOFOPST-UHFFFAOYSA-N 242.032 1.419 0 50 BDAA COC(=O)[C@@]1(NCc2ccccc2)CCOC1 95707509 IBXSKUQWJXJPDV-CYBMUJFWSA-N 235.283 1.108 0 50 BDAA CN1CCNCc2ccc(Br)cc21 211366076 WIGAZMQLFHHVEN-UHFFFAOYSA-N 241.132 1.989 0 50 BDAA CC(C)(C)OC(=O)N1CC(C(C)(C)C(=O)O)C1 215853952 MGQHQUYMTFKORR-UHFFFAOYSA-N 243.303 1.964 0 50 BDAA COC(=O)c1cc(CO)ccc1C(F)(F)F 260840703 SAMFHIZBXDPRRR-UHFFFAOYSA-N 234.173 1.984 0 50 BDAA C[C@@H](C(=O)O)C(=O)N[C@@H]1C[C@H]1C1CCC1 570709225 HANUURUCTLXTNB-BWVDBABLSA-N 211.261 1.012 0 50 BDAA C[C@@H]1CC=CC[C@H]1NC(=O)C1(O)CCCC1 890768557 JHLPAZBESSSPEK-GHMZBOCLSA-N 223.316 1.762 0 50 BDAA Cc1ccncc1CNC(=O)NC[C@@H]1CCOC1 1339837313 KXENMRKHHRHAFM-NSHDSACASA-N 249.314 1.226 0 50 BDAA C=CC(=O)NC(C)(C)c1noc(CCC)n1 1776000243 FFIANMNQGSCROV-UHFFFAOYSA-N 223.276 1.559 0 50 BDAA C[C@H]1CCN1C(=O)c1ccccc1-c1nn[nH]n1 1186992869 VOTAYPKNARSTLV-QMMMGPOBSA-N 243.270 1.101 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@@]1(C)CO 95218230 HDLNVUDUBFGJEM-JTQLQIEISA-N 201.266 1.378 0 50 BDAA in-vitro Cc1ccc(-c2noc([C@@H]3CNC(=O)O3)n2)cc1 585133405 HDWIYOUEBQGQNB-VIFPVBQESA-N 245.238 1.826 0 50 BDAA C[C@H]1CC(C)(C)C[C@H]1NCC(C)(C)C(N)=O 193124523 YPLZXHGHHJIEFG-VHSXEESVSA-N 226.364 1.912 0 50 BDAA CO[C@H](C)CC(=O)N1CCc2ncccc21 770316028 BGYPPGPYPSRFSA-SECBINFHSA-N 220.272 1.396 0 50 BDAA Cc1ncc(C(=O)N[C@H]2CCCC[C@@H]2F)[nH]1 722671488 DWSNDXATKYBVNH-IUCAKERBSA-N 225.267 1.729 0 50 BDAA Fc1cccc(OCCn2ccnn2)c1 128023515 KZHULJAQWDZEFZ-UHFFFAOYSA-N 207.208 1.496 0 50 BDAA O=C(O)c1cc(O)cc(Br)c1 12956775 WGIBEMRBLBGETQ-UHFFFAOYSA-N 217.018 1.853 0 50 BDAA in-vitro O=C(O)CN1CC[C@@H](c2ccccc2)C1 19088066 ACXOIDBFMZDERH-LLVKDONJSA-N 205.257 1.561 0 50 BDAA in-vitro COC(OC)c1ccc2c(n1)NCCC2 19735563 KKTPPUNNCIHOFA-UHFFFAOYSA-N 208.261 1.731 0 50 BDAA in-vitro O=C(O)c1ccc(-c2ccc(C(=O)O)cn2)nc1 5017776 KVQMUHHSWICEIH-UHFFFAOYSA-N 244.206 1.540 0 50 BDAA in-vitro COCCNC(=S)Nc1ccccc1F 2814208 IECYNAQWVCXTHX-UHFFFAOYSA-N 228.292 1.759 0 50 BDAA c1cncc(-c2noc([C@H]3CCCNC3)n2)c1 19089668 WJABBJUGFLNJQT-JTQLQIEISA-N 230.271 1.599 0 50 BDAA in-vitro c1cc(-c2noc([C@H]3CCCCN3)n2)ccn1 20014315 GQORLFNLGGODDD-SNVBAGLBSA-N 230.271 1.946 0 50 BDAA in-vitro CC[C@@H](Oc1cccc(C)c1C)C(N)=O 20453273 BFPXKBAGJREENK-SNVBAGLBSA-N 207.273 1.946 0 50 BDAA Cc1ccnc(N)c1CN1CCC[C@@H]([C@@H](C)O)C1 820759412 ISVZXWWHPVPKAZ-VXGBXAGGSA-N 249.358 1.565 0 50 BDAA Cc1cnn([C@](C)(C[C@H]2CCOC2)C(=O)O)c1 1776006952 AXEKPSKKHAPYEV-ZYHUDNBSSA-N 238.287 1.418 0 50 BDAA COCC1(CNCc2cnc[nH]2)CCC1 308907732 LSJJFBQODDACQV-UHFFFAOYSA-N 209.293 1.316 0 50 BDAA COCC1(CN[C@@H]2CN3CCC2CC3)CCC1 310386664 HVTRVZYIIRUACZ-CYBMUJFWSA-N 238.375 1.487 0 50 BDAA CC[C@@H](OC)C(=O)NCc1ccc2nc[nH]c2c1 584890722 HYXOLDWRSZIEKE-GFCCVEGCSA-N 247.298 1.604 0 50 BDAA Cc1ncc(C[n+]2ccc(C)c(C)c2)c(N)n1 6255688 DONPPIVOGFMYFT-UHFFFAOYSA-N 229.307 1.320 0 50 BDAA Cc1ncc(-c2cnc3cnn(C)c3c2)o1 2325862949 OLFBRTICLIXZGB-UHFFFAOYSA-N 214.228 1.932 0 50 BDAA COCc1cc(N(C)Cc2ncccn2)ncn1 895063748 YCKCCEXUGAVWIE-UHFFFAOYSA-N 245.286 1.049 0 50 BDAA COc1ccc(Nc2n[nH]c(N)n2)cc1 128790 XWQQALJEGKHYET-UHFFFAOYSA-N 205.221 1.139 0 50 BDAA CCOC(=O)c1nc2ncccn2c1Cl 1402298 MNXOFZMHOQWGIW-UHFFFAOYSA-N 225.635 1.559 0 50 BDAA Nc1ccc2c(S(=O)(=O)O)cccc2c1N 1848651 AWXNJVXWJMGHMQ-UHFFFAOYSA-N 238.268 1.251 0 50 BDAA CCOC(=O)[C@@H](CC(=O)O)c1ccccc1 2975104 LTZBQKMDXRGZGS-JTQLQIEISA-N 222.240 1.808 0 50 BDAA O=C1NC(=O)[C@@]23C=CC=C[C@]12CCCC3 101046003 PKGCQBCQBYRTPK-RYUDHWBXSA-N 203.241 1.316 0 50 BDAA C/C=C(\C)CN1C[C@H](N(C)C)C[C@H]1C(=O)O 65370211 TYQSGQNGKOXYES-DTGHLQKHSA-N 226.320 1.042 0 50 BDAA COC(=O)[C@H]1CC(C)=C(C)C[C@H]1C(=O)OC 4050228 DRIHIJXHHLHRAL-AOOOYVTPSA-N 226.272 1.695 0 50 BDAA CC(C)[C@@](C)(NC(=O)[C@H]1CC1(F)F)C(=N)O 331765588 OQGGLKJUKLARDY-HZGVNTEJSA-N 234.246 1.708 0 50 BDAA c1ncn(-c2ccc(CN3CCCC3)cc2)n1 127931353 JEMQZJBUERXDRN-UHFFFAOYSA-N 228.299 1.863 0 50 BDAA Cn1ncc2nc(-c3cccc(O)c3)[nH]c21 184600945 LHAPEZBJXJVOGI-UHFFFAOYSA-N 214.228 1.669 0 50 BDAA CC(=O)NCCNC(=O)C1CCC(C)(C)CC1 155964025 XZLPOLYHWAGWKR-UHFFFAOYSA-N 240.347 1.455 0 50 BDAA CC(C)(C)OC(=O)N1[C@@H](C(=O)O)C[C@H]2C[C@H]21 32874051 VXIIZQXOIDYWBS-BWZBUEFSSA-N 227.260 1.469 0 50 BDAA Cc1[nH]nc(C(=O)NC2(C(F)F)CC2)c1C 334201590 OJEWYUOUUKUTGF-UHFFFAOYSA-N 229.230 1.554 0 50 BDAA O=C(c1cc(C2CC2)n[nH]1)N1CCCCC1 32776677 WTZRRIUQKQWQAN-UHFFFAOYSA-N 219.288 1.913 0 50 BDAA CN1CC[C@]2(CCN(C(=O)N[C@H]3CC34CC4)C2)C1 335134307 DGXPYSOEJYDSRV-AAEUAGOBSA-N 249.358 1.276 0 50 BDAA COCCn1c(=O)sc2c(F)cccc21 335441727 QRXKDZKAZHNBLY-UHFFFAOYSA-N 227.260 1.849 0 50 BDAA C[C@H](F)CCN1CCOC[C@@]12CCOC2 335794425 RCXOWWNNPJEQQN-QWRGUYRKSA-N 217.284 1.226 0 50 BDAA O=C(N[C@@H]1CCCSC1)[C@H]1CC1(F)F 336221032 VUGSBWWEVYQCDK-RNFRBKRXSA-N 221.272 1.653 0 50 BDAA CCOC(=O)[C@H]1CCCc2sc(O)nc21 131811308 WRGMQNGMHXEMAK-LURJTMIESA-N 227.285 1.832 0 50 BDAA O=C1CNCCN1c1cccc(Cl)c1 85344729 SQLHSSGGJDQOTB-UHFFFAOYSA-N 210.664 1.276 0 50 BDAA COc1ccc([C@]2(O)OCCNC2(C)C)cc1 96027053 MUFUUNOMLOXTAC-ZDUSSCGKSA-N 237.299 1.239 0 50 BDAA NC(=O)c1cc(Cl)nc(C(F)(F)F)c1 238606307 YLIZGUREJZRSSD-UHFFFAOYSA-N 224.569 1.853 0 50 BDAA O=C(O)C1[C@H]2C=C[C@H]3C(C(=O)O)[C@@H]4C=C[C@H]1[C@H]4[C@@H]23 247379329 IWODBGOLHQAYHC-WFMBRLGWSA-N 246.262 1.252 0 50 BDAA O=C(NC1CC=CC1)C(=O)C1CCCCC1 2325811214 CRNOGBZFIXFVTE-UHFFFAOYSA-N 221.300 1.971 0 50 BDAA OC[C@@]12C[C@@H]1CN(CC=C(Cl)Cl)C2 851968432 NCSUYHYZJKLXJY-APPZFPTMSA-N 222.115 1.620 0 50 BDAA O=C(NCC(F)(F)C(F)F)c1ccncc1 297427 IJGIQMXGCVOEFY-UHFFFAOYSA-N 236.168 1.712 0 50 BDAA C=CC(=O)NC[C@@H]1CC[C@@]2(CO[C@@H](C)C2)O1 952881369 LRPCNGRGUKAYTG-JBLDHEPKSA-N 225.288 1.015 0 50 BDAA Cc1ccc(C(=O)N(C)Cc2ncc[nH]2)c(C)n1 70979451 XEUQEMOYKQPBHD-UHFFFAOYSA-N 244.298 1.694 0 50 BDAA CC(=O)NCC(F)(F)c1n[nH]c2c1CCCC2 1875312783 ALBMRQFHQJFSDC-UHFFFAOYSA-N 243.257 1.516 0 50 BDAA CNC(=O)c1cc(C)n(-c2ncccn2)c1C 1875321330 DSWFEAFVCGXCLG-UHFFFAOYSA-N 230.271 1.244 0 50 BDAA C=CC(=O)N[C@@H]1CCN(C)c2ccccc21 888098942 YCDQSXQHDJTGGY-LLVKDONJSA-N 216.284 1.870 0 50 BDAA CC1(CN)CCN(C(=O)OC(C)(C)C)CC1 49587209 VMTNDQIIDCSDOU-UHFFFAOYSA-N 228.336 1.982 0 50 BDAA in-vitro Cc1cc(F)ccc1[C@H](C)n1cc(CCO)nn1 899736209 XMCQCQHUPHBQRK-JTQLQIEISA-N 249.289 1.870 0 50 BDAA CCOC(=O)c1ccn2ncnc(Cl)c12 91692483 HDBGKZUTVMFPKW-UHFFFAOYSA-N 225.635 1.559 0 50 BDAA in-vitro CCOC(=O)[C@@H]1CC(F)(F)CCC1=O 95627772 IYUYMCKYKODONH-ZCFIWIBFSA-N 206.188 1.554 0 50 BDAA in-vitro c1csc(CNCCCN2CCOCC2)c1 95862859 JIEIYNBRXBCILQ-UHFFFAOYSA-N 240.372 1.560 0 50 BDAA in-vitro C[C@H]1N(C(=O)c2ccnnc2)CCOC1(C)C 408003819 YJVXXFFXRMQODN-SECBINFHSA-N 235.287 1.116 0 50 BDAA CC(C)[C@H](C)NC(=O)NC[C@@]12CC[C@@H]1CCN2 725263226 XQEYHHSMSPRKBV-LOWVWBTDSA-N 239.363 1.472 0 50 BDAA Cn1cccc1C(=O)N1CCC[C@H]2C[C@@H]21 585082283 WOZGRZIPFIEQEQ-ONGXEEELSA-N 204.273 1.650 0 50 BDAA Cc1ccc(N2CCC(C3OCCO3)CC2)nn1 585098458 UVIIQGWANQCWHK-UHFFFAOYSA-N 249.314 1.374 0 50 BDAA Brc1cc(-c2ncccn2)ncn1 715818147 YICUJMVMNDYHLR-UHFFFAOYSA-N 237.060 1.696 0 50 BDAA C=CC(=O)N1CCO[C@H](CC(F)(F)F)C1 699133500 AOLUMNBMQOSOSW-SSDOTTSWSA-N 223.194 1.352 0 50 BDAA CCn1cc(Br)c(C(=O)O)n1 392142 NEGPTEWNTIRADT-UHFFFAOYSA-N 219.038 1.364 0 50 BDAA in-vitro Cc1cc(C)c2c(=O)[nH]c(S)nc2n1 6812916 BPJWGHJLUSXUFE-UHFFFAOYSA-N 207.258 1.224 0 50 BDAA in-vitro CC1(C(=O)NCc2nc(CO)cs2)CCC1 331914927 DCMCPJKJAHOTPN-UHFFFAOYSA-N 240.328 1.442 0 50 BDAA Cn1ccc(NC(=O)[C@@H]2NCCCC2(C)C)n1 236093053 WIEGKGYINUDJHW-JTQLQIEISA-N 236.319 1.137 0 50 BDAA Nc1ccc(N2CCSCC2)cc1N 149869132 QXYSLDNVBQZSBG-UHFFFAOYSA-N 209.318 1.404 0 50 BDAA C[C@H](O)CN(Cc1ccccc1F)C[C@H](C)O 757496 SHOXEYQQBNOZKC-QWRGUYRKSA-N 241.306 1.389 0 50 BDAA Cc1cc2cccc(C(=O)N3CC(O)C3)c2o1 1857691961 IGLVMUSHDVXGRM-UHFFFAOYSA-N 231.251 1.558 0 50 BDAA O=C1CCN(C(=O)c2ccccc2)CC1 135582 NZAXGZYPZGEVBD-UHFFFAOYSA-N 203.241 1.492 0 50 BDAA in-vitro O=C(N[C@@H]1CCCNC1)OCc1ccccc1 4202833 GEHZGURGZRSODK-GFCCVEGCSA-N 234.299 1.665 0 50 BDAA in-vitro COc1ccc2nc(C(=O)O)ccc2c1 9596222 YXPYIZUQEDQMPS-UHFFFAOYSA-N 203.197 1.942 0 50 BDAA in-vitro CC(=O)N1CCN(Cc2cccc(F)c2)CC1 23281393 ZCJIZRICJWFWSF-UHFFFAOYSA-N 236.290 1.490 0 50 BDAA COc1ccccc1[C@@H]1CCN([C@H](C)C(=O)O)C1 262413588 YKJAYSLUDHTAAO-GHMZBOCLSA-N 249.310 1.958 0 50 BDAA C[C@@H]1CCCN(Cc2cccnc2)[C@H]1CO 335909538 XRYVWTACDBRXSH-YPMHNXCESA-N 220.316 1.674 0 50 BDAA N[C@@H]1CCC[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1F 877179007 HEGIFFMHUMPSDN-UKKRHICBSA-N 228.311 1.511 0 50 BDAA Cc1nc2n(CC(=O)O)c3ccccc3n2n1 266106 UUTIVPVKMDKBRF-UHFFFAOYSA-N 230.227 1.077 0 50 BDAA COC(=O)C1=C(C)NC(=O)N[C@H]1c1ccco1 315995 KWOUPVFFEMXNRB-VIFPVBQESA-N 236.227 1.081 0 50 BDAA O=C(O[C@H]1COCCO1)c1ccccc1 390906 OSFQWAVNJKVMOQ-JTQLQIEISA-N 208.213 1.216 0 50 BDAA CCOC(=O)c1cccc(NC(=S)NC)c1 2887177 AKTQEAIUSXLEFX-UHFFFAOYSA-N 238.312 1.780 0 50 BDAA CCOC(=O)c1cnn(-c2ccccc2F)c1N 2513534 NYHXOVWRDYMNGL-UHFFFAOYSA-N 249.245 1.770 0 50 BDAA CCOC(=O)Nc1ccc(C(=O)O)c(O)c1 1749373 RKIVZBJACRLMMZ-UHFFFAOYSA-N 225.200 1.659 0 50 BDAA Nc1ncn(Cc2ccccc2Cl)n1 2558427 AYHQHOGLGCSGJN-UHFFFAOYSA-N 208.652 1.562 0 50 BDAA CCOC(=O)CSc1nc(C)cc(C)n1 2820199 KMHSKCCLVUSNGD-UHFFFAOYSA-N 226.301 1.749 0 50 BDAA CCn1ncnc1-c1ocnc1CC1CC1 2356147957 AJTXWAGXBMTHOS-UHFFFAOYSA-N 218.260 1.906 0 50 BDAA CN1C[C@H](n2ccnc2-c2ncc[nH]2)CCC1=O 2356154105 IHACRZWEEOWLSZ-SECBINFHSA-N 245.286 1.067 0 50 BDAA CC(C)(C)OC(=O)N1[C@@H]2COC[C@@H]1CC(=O)C2 100054317 CQLVVTNYEYTHMM-IUCAKERBSA-N 241.287 1.354 0 50 BDAA COC(=O)C1(c2ccc(N)cc2)CCC1 118492566 NGAUPYHKVCKENR-UHFFFAOYSA-N 205.257 1.864 0 50 BDAA Cc1cccc(Nc2nc(N)cc(=O)[nH]2)c1 20153946 OJZAQIXZSCJIOM-UHFFFAOYSA-N 216.244 1.404 0 50 BDAA COC(=O)CSc1ccc(OC)cc1 20305763 REBUBAFDERZGAC-UHFFFAOYSA-N 212.270 1.960 0 50 BDAA CSC[C@H](O)CN1C[C@H](C)OCC1(C)C 249441363 KCUQMDACPUMLBY-VHSXEESVSA-N 233.377 1.210 0 50 BDAA CCCc1n[nH]c(=O)n1-c1ccc(C(=O)O)cc1 65532487 CMNNCECSMQOPFI-UHFFFAOYSA-N 247.254 1.211 0 50 BDAA O[C@H]1CCN(c2ccc(Br)cn2)C1 26898964 SXRFQXQWZRXLBR-QMMMGPOBSA-N 243.104 1.415 0 50 BDAA O=C(O)[C@@H]1CC[C@H](C(=O)N2CCCCC2)C1 170625943 GUXFPHRQZJBAQP-VHSXEESVSA-N 225.288 1.500 0 50 BDAA Cc1cccc(NC(=O)C2=NCCCN2)c1 170621776 ZBMDLEWWVOKWDQ-UHFFFAOYSA-N 217.272 1.325 0 50 BDAA C[C@H](O)CN(C[C@H](C)O)c1ccccc1 1655741 FKOMNQCOHKHUCP-QWRGUYRKSA-N 209.289 1.255 0 50 BDAA COc1ccc(Cc2c(N)nc(C)nc2N)cc1 2559811 IRHFZPFFOFRZDF-UHFFFAOYSA-N 244.298 1.549 0 50 BDAA CCOC(=O)[C@H]1CCNC[C@@H]1c1ccccc1 4183250 RPMFBTVTRSNKTD-QWHCGFSZSA-N 233.311 1.943 0 50 BDAA biogenic CS(=O)(=O)N1CCC[C@H]1c1ccc(F)cc1 35476454 QQCIVWXBXVTFHA-NSHDSACASA-N 243.303 1.922 0 50 BDAA C[C@@H](NC(=O)c1cnc(C2CC2)s1)C(=O)O 123948398 IFRVQJWIMZGGAL-RXMQYKEDSA-N 240.284 1.223 0 50 BDAA CCCN(CC1CC1)C(=O)C[C@@H](N)C1CC1 123624668 FWTSABBCFXTPKW-GFCCVEGCSA-N 224.348 1.762 0 50 BDAA O=C([C@H]1CCSC1)N1CCC[C@H]1CF 334254514 XYYSIRUFMWMCMQ-IUCAKERBSA-N 217.309 1.700 0 50 BDAA CC(C)(C)NC[C@@H](O)Cc1nc2ccccc2[nH]1 71773290 YACDDZKDPPSNPB-JTQLQIEISA-N 247.342 1.854 0 50 BDAA O=C(Nc1cc(F)ccc1O)[C@@H]1CCCN1 238078809 ZIUMHXJVMRQQFU-QMMMGPOBSA-N 224.235 1.222 0 50 BDAA CC1(C)CC[C@@H]1Nc1ccc2nncn2n1 295624840 BDKCFENQYKHJDQ-QMMMGPOBSA-N 217.276 1.725 0 50 BDAA CCCc1nnnn1Cc1cccn2ccnc12 1875280989 KHDFIKIYGICUJV-UHFFFAOYSA-N 242.286 1.322 0 50 BDAA Brc1cnn([C@@H]2CCCNC2)c1 43501473 RIPZJPGXUJQILM-MRVPVSSYSA-N 230.109 1.570 0 50 BDAA in-vitro C=CC(=O)N[C@H]1CCC[C@H](C(=O)O)CC1 1776006443 VYLZXYSDYPOSBL-IUCAKERBSA-N 211.261 1.322 0 50 BDAA Cc1ccc(CC(=O)N2CCCC[C@H]2CN)cn1 269224439 UCTGVVAYDNAAAE-ZDUSSCGKSA-N 247.342 1.272 0 50 BDAA CC(=O)Nc1cc(Br)ccn1 82046818 LFMGMKPLBDZJLP-UHFFFAOYSA-N 215.050 1.803 0 50 BDAA in-vitro CC(C)n1ccc(NC(=O)Nc2cn[nH]c2)n1 280081393 VSXAUEGUEBZOFV-UHFFFAOYSA-N 234.263 1.831 0 50 BDAA CCN(CC(N)=O)C(=O)c1ccc2[nH]ccc2c1 188464746 XIXWVNLVTQRYFH-UHFFFAOYSA-N 245.282 1.115 0 50 BDAA O=C(CCc1ccon1)N[C@@H]1CCNC12CCC2 1344127693 FZSZMGGRYRXZIC-LLVKDONJSA-N 249.314 1.008 0 50 BDAA C[C@@H](O)CCn1nnc(-c2cccs2)n1 828761575 KOKSYKIVWFBPRG-SSDOTTSWSA-N 224.289 1.173 0 50 BDAA CCC[C@H]1CN(Cc2ncc[nH]2)C[C@@H]1N(C)C 216669098 LHMQXVRBYHUUGL-RYUDHWBXSA-N 236.363 1.572 0 50 BDAA COCCn1cc(CN[C@@]23CCCC[C@H]2C3)cn1 631224652 CECKAQGULFTAKX-UONOGXRCSA-N 249.358 1.952 0 50 BDAA CCOC(=O)c1nc2ccccc2[nH]c1=O 8622307 MIIFHRBUBUHJMC-UHFFFAOYSA-N 218.212 1.100 0 50 BDAA in-vitro CCC(=O)NCCNc1nc(C)ncc1Cl 1704304937 PDQNQEUIKICLML-UHFFFAOYSA-N 242.710 1.377 0 50 BDAA CN(C)C(=O)[C@@H]1CC[C@](C)(C(=O)O)C1(C)C 11919769 RCADQIRMKGJSHI-QPUJVOFHSA-N 227.304 1.602 0 50 BDAA in-vitro Cc1c(N)cccc1C(=O)NCC(C)C 15746225 XQTQSHKOGKEZOY-UHFFFAOYSA-N 206.289 1.963 0 50 BDAA in-vitro C=CC(=O)N[C@@H]1CC[C@@H]2CN(C)C[C@@H]2C1 1875367285 MPKVUICHRYWGRR-OUAUKWLOSA-N 208.305 1.019 0 50 BDAA CN1CCN(c2ccc([N+](=O)[O-])cc2F)C=N1 147347642 WPHDTSSFCJMKCK-UHFFFAOYSA-N 238.222 1.429 0 50 BDAA CCc1nc(-c2ncccn2)sc1C(=O)NC 1857701807 PZFXMZAMVZFRQH-UHFFFAOYSA-N 248.311 1.522 0 50 BDAA Cc1ncc(C)c(N[C@H]2CCC[C@@H]2N(C)C)n1 1615748569 NFXCXPZVHSXFIY-RYUDHWBXSA-N 234.347 1.988 0 50 BDAA Cn1nccc1I 26340339 RJYWUQWCLZYCTI-UHFFFAOYSA-N 208.002 1.025 0 50 BDAA in-vitro C[C@H](Nc1ncnc2c1CCC2)c1ncccn1 1615606227 SJZLHYZGQMRPMS-VIFPVBQESA-N 241.298 1.928 0 50 BDAA CCOC(=O)c1cn(-c2ccccc2N)cn1 1772572559 SCBGIWMKCWTMCM-UHFFFAOYSA-N 231.255 1.631 0 50 BDAA COc1ccc(COC(C)=O)cc1OC 5166219 KQWHHDCWLCCRLQ-UHFFFAOYSA-N 210.229 1.767 0 50 BDAA in-vitro COc1cccc2c(=O)cc(C(=O)O)[nH]c12 5424667 BXZSKDOPGDPDEG-UHFFFAOYSA-N 219.196 1.235 0 50 BDAA biogenic,in-man C[C@@H]1CCC[C@@H](N[C@H]2CCCCNC2=O)C1 5722066 QXPOPAWVLRBGAF-UTUOFQBUSA-N 224.348 1.823 0 50 BDAA CCOC(=O)CN(C=O)[C@@H](C)c1ccccc1 5828945 WFDXDCVMMSACQE-NSHDSACASA-N 235.283 1.769 0 50 BDAA Fc1ccc([C@H]2NCCc3nc[nH]c32)c(F)c1 12243823 QKKJFPXVOCALCV-LLVKDONJSA-N 235.237 1.923 0 50 BDAA O=S(=O)(Cc1ccccc1Cl)NC1CC1 16578298 DFCWSBZXTIVVLK-UHFFFAOYSA-N 245.731 1.922 0 50 BDAA CC(C)NC(=O)[C@@H](C)NC(=O)OC(C)(C)C 19414168 ONGLMOYFXKVCRD-MRVPVSSYSA-N 230.308 1.424 0 50 BDAA C=CC(=O)N[C@H]1CCOC2(CCCC2)C1 848979670 WOTSCOJGHYNHIH-JTQLQIEISA-N 209.289 1.780 0 50 BDAA COC(=O)C1(c2cc(Cl)ncn2)CC1 1857785727 MHYOQVVKIOIKOS-UHFFFAOYSA-N 212.636 1.335 0 50 BDAA c1ccc(CN2CC(n3ccnn3)C2)cc1 336239235 ARCRMISJMXURLD-UHFFFAOYSA-N 214.272 1.335 0 50 BDAA O=C(O)[C@H]1CCCC[C@H]1C(=O)Nc1cccnc1 397920 AFWWQUGLCPAHPY-MNOVXSKESA-N 248.282 1.911 0 50 BDAA Nc1cccc2c(S(N)(=O)=O)cccc12 409581 OSLAXMFJCQKHFS-UHFFFAOYSA-N 222.269 1.069 0 50 BDAA in-vitro O=C(Nc1ccc(F)cc1)N1CCC[C@H](O)C1 1367465 HEIMGFLYJPAELR-NSHDSACASA-N 238.262 1.814 0 50 BDAA CCOC(=O)c1ccc(N2CCNCC2)cc1 2540616 OQEHTFFLOHTFSB-UHFFFAOYSA-N 234.299 1.273 0 50 BDAA in-vitro CCOC(=O)NCn1nnc2ccccc21 3161381 KMSLJJBOEMFZRA-UHFFFAOYSA-N 220.232 1.135 0 50 BDAA CCOCCN[C@@H](C)c1cc2n(n1)CCC2 414072350 MKHSOIZRWLGIEN-JTQLQIEISA-N 223.320 1.516 0 50 BDAA C[C@@H](CNCCOCCO)c1ccccc1 10436483 DVJBCXIXTVUYON-LBPRGKRZSA-N 223.316 1.389 0 50 BDAA CC(C)(C)c1ccc2nc([C@@H](O)CO)[nH]c2c1 55036049 LWZXKDIIUVKNAV-NSHDSACASA-N 234.299 1.886 0 50 BDAA CCn1ccc(Br)cc1=O 59581538 QOPDNHSCIIQOBK-UHFFFAOYSA-N 202.051 1.631 0 50 BDAA O=C(OCc1ccccc1)[C@@H]1C[C@@]1(F)C(=O)O 110916158 BMOCFAXVYKDLGW-CABZTGNLSA-N 238.214 1.543 0 50 BDAA CCN(CC)S(=O)(=O)c1ccccc1O 71534116 YIYRCKHBWBGFIA-UHFFFAOYSA-N 229.301 1.423 0 50 BDAA NS(=O)(=O)c1ccc(O)c2ccccc12 193451 WOIJKOZDDUWHBG-UHFFFAOYSA-N 223.253 1.193 0 50 BDAA CC(C)CN1C[C@@H]1C(=O)N1CCCCC1 5019500 MBTGLWRCIRODRD-YNODCEANSA-N 210.321 1.339 0 50 BDAA COc1cc2c(=O)c(C(=O)O)c[nH]c2cc1F 38877830 CKIFZMDHCWPBKW-UHFFFAOYSA-N 237.186 1.374 0 50 BDAA CC[C@@]1(O)CCN(c2ccc(F)cn2)C1 335952435 OIWCZMXIAXESKW-LLVKDONJSA-N 210.252 1.572 0 50 BDAA Cc1cncc(C(=O)Nc2nncn2C2CC2)c1 285977265 WYWYGQIUXMCINK-UHFFFAOYSA-N 243.270 1.569 0 50 BDAA CCOC(=O)c1cc2c(oc1=O)CCCC2=O 137590861 DNZQBOVZFWQLMA-UHFFFAOYSA-N 236.223 1.336 0 50 BDAA COC(=O)c1nc(OC)ccc1Cl 47202280 XTYHECRMLVOHHG-UHFFFAOYSA-N 201.609 1.530 0 50 BDAA N[C@@H]1C(=O)Nc2c1cccc2C(F)(F)F 42063111 FRCSTQYEIKHJFQ-LURJTMIESA-N 216.162 1.657 0 50 BDAA C[C@]1(O)CC(=O)N(Cc2ccccc2)C1 98213226 LJVCQYFALBFLAT-LBPRGKRZSA-N 205.257 1.170 0 50 BDAA Cc1ccccc1[IH2]=O 334138438 BGRMWANKLIXEKN-UHFFFAOYSA-N 236.052 1.945 0 50 BDAA COC(=O)c1cc2nc(N)oc2cc1F 97757445 ZLKGRYPTCVDCBL-UHFFFAOYSA-N 210.164 1.336 0 50 BDAA Cc1ccc(C)n1CCC(=O)Nc1nc[nH]n1 253405366 IGGYKVCYHASJQW-UHFFFAOYSA-N 233.275 1.252 0 50 BDAA CCCC(=O)O[C@@H]1NC(=O)C1(CC)CC 601013388 QGRDHUYDRAVOBG-JTQLQIEISA-N 213.277 1.592 0 50 BDAA Cc1cc(CN[C@@H](C)[C@H]2CCCO2)no1 183404908 OFHJWVJOHFORHJ-GXSJLCMTSA-N 210.277 1.640 0 50 BDAA CCOc1ncccc1NC(=O)[C@H]1CCOC1 299288054 FGJUZMJUXJLTMQ-VIFPVBQESA-N 236.271 1.455 0 50 BDAA CC(C)(C)OC(=O)COCCCCO 143116913 TUJFKYYCMLFVMQ-UHFFFAOYSA-N 204.266 1.117 0 50 BDAA Cc1ccc(CNCc2cn(C)cn2)o1 389629890 LTZNVFONKLLPHV-UHFFFAOYSA-N 205.261 1.611 0 50 BDAA C=CC(=O)N1CC2(CCCC2)C[C@H]1CO 1875368148 UKXOHONTDDWMKC-JTQLQIEISA-N 209.289 1.326 0 50 BDAA CSCc1n[nH]c(CN[C@H](C)CC2CC2)n1 886753487 LYRBOKMYCBWLKL-MRVPVSSYSA-N 240.376 1.946 0 50 BDAA CN[C@@H](CN1CCCC1)C1CCOCC1 39982816 NNOWKUNCHNLIAZ-LBPRGKRZSA-N 212.337 1.097 0 50 BDAA in-vitro Oc1ccc(-n2cc([C@H]3CCCCN3)nn2)cc1 725263174 SPLCTMHJIKNAGS-GFCCVEGCSA-N 244.298 1.788 0 50 BDAA O=C(O)/C=C/C(=O)Nc1ccc(Cl)cc1 75383 FBTQVXSNFILAQY-AATRIKPKSA-N 225.631 1.919 0 50 BDAA CC(C)(C)OC(=O)NC[C@@H]1CCNC1 4203933 WIEJVMZWPIUWHO-MRVPVSSYSA-N 200.282 1.121 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CCC[C@H]2CNC[C@H]21 4203950 LGEWGFOMLJQHLL-VHSXEESVSA-N 226.320 1.605 0 50 BDAA in-vitro Cc1nc2cc(-c3nc(=N)n(C)[nH]3)ccc2s1 1875250543 KROSWHJIZUJAQK-UHFFFAOYSA-N 245.311 1.813 0 50 BDAA CC(C)(C)NS(=O)(=O)c1cccs1 241688 CLKMBGGZGFULOO-UHFFFAOYSA-N 219.331 1.825 0 50 BDAA in-vitro CC[C@@](C)(CN)C(=O)Nc1ccc2[nH]ncc2c1 211225206 RBJVEMTYDVPPDV-ZDUSSCGKSA-N 246.314 1.876 0 50 BDAA C(=C/CCC1OCCO1)\CCC1OCCO1 2163843 HOODLTWZYCVMGG-OWOJBTEDSA-N 228.288 1.849 0 50 BDAA CC1CCC(N2CCC(C(N)=O)CC2)CC1 757081 JGYJCFDENKYLLH-UHFFFAOYSA-N 224.348 1.762 0 50 BDAA COc1ccc(N2C(=O)CCCC2=O)cc1 2166211 SNOUXULQQKQIDW-UHFFFAOYSA-N 219.240 1.739 0 50 BDAA in-vitro CCC[C@H](NC(=O)c1ccccc1)C(=O)O 2556528 PZIVHOLHABBQKU-JTQLQIEISA-N 221.256 1.670 0 50 BDAA in-vitro CCC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1 21299489 UTQYTJHYWCCQIJ-SNVBAGLBSA-N 228.336 1.995 0 50 BDAA in-vitro C[C@H](C(=O)O)N1CC[C@H](CN2CCCCC2)C1 257711126 CTGFMMOQFLSOGD-VXGBXAGGSA-N 240.347 1.267 0 50 BDAA NC(=O)c1[nH]c2ccccc2c1CCCC(=O)O 1775971076 NKKOIUIBCDJHIS-UHFFFAOYSA-N 246.266 1.674 0 50 BDAA NCCCCC[C@](N)(C(=O)O)c1ccccc1 12404578 GXCSQSLTSHYQHE-CYBMUJFWSA-N 236.315 1.444 0 50 BDAA C[C@@]1(c2ccccc2)NCCN2C(=O)CS[C@H]21 19287502 CLZVWAWTBIWIMO-STQMWFEESA-N 248.351 1.407 0 50 BDAA CCCCCCOC(=O)/C=C/C(=O)O 5297632 RNERBJNDXXEXTK-VOTSOKGWSA-N 200.234 1.751 0 50 BDAA Nc1cc(O)c(Br)c(C(=O)O)c1 204931305 AUFLCCSPFRHACG-UHFFFAOYSA-N 232.033 1.435 0 50 BDAA COc1cc2c(cc1C=O)OCCCO2 12419677 PANDLBCGJKSKMH-UHFFFAOYSA-N 208.213 1.669 0 50 BDAA in-vitro Cc1nnc(-c2ccc(C(=O)O)cc2)o1 14989042 WGHDLGCAERPMJS-UHFFFAOYSA-N 204.185 1.743 0 50 BDAA in-vitro CCOC(=O)[C@H]1CCCN(C2CCNCC2)C1 4312830 NCCMYMPJFQWVCO-NSHDSACASA-N 240.347 1.014 0 50 BDAA in-vitro O=C1CCC[C@H]1C(=O)NCc1ccccc1 36439003 JAVBITZFJGUZTL-LLVKDONJSA-N 217.268 1.672 0 50 BDAA in-vitro CC[C@H]1CN(c2nccnc2C#N)C[C@H](CC)O1 398444080 XJORTAXCQBNODT-QWRGUYRKSA-N 246.314 1.742 0 50 BDAA O=C(c1ccn2nccc2c1)C1CCOCC1 1772817800 XKSJPDGZBACPQP-UHFFFAOYSA-N 230.267 1.944 0 50 BDAA CC(C)(C)CCC(=O)NCCCc1nn[nH]n1 426726886 NJNIVJNNBXQRJL-UHFFFAOYSA-N 239.323 1.075 0 50 BDAA CCOC(=O)c1cccc(NS(C)(=O)=O)c1 30995 WQODBAJDFZPKSG-UHFFFAOYSA-N 243.284 1.235 0 50 BDAA COC[C@@H]1CCCN1C(=O)c1ccccc1OC 39228 CECTWDBFDAJIEO-NSHDSACASA-N 249.310 1.946 0 50 BDAA biogenic CC(=O)Nc1ccc(NC(=O)C2CC2)cc1 142521 XJFJFROTOPBZCO-UHFFFAOYSA-N 218.256 1.994 0 50 BDAA in-vitro CCCc1nc2sc3c(c2c(=O)n1N)CCC3 313838 NKBJVZAGZOPIPL-UHFFFAOYSA-N 249.339 1.613 0 50 BDAA O=C(O)c1ccc(Br)nc1 334031 JDJBRMNTXORYEN-UHFFFAOYSA-N 202.007 1.542 0 50 BDAA in-vitro CCN(C(C)=O)c1nnc(-c2ccncc2)s1 2910977 UXJIDUPOZSLADP-UHFFFAOYSA-N 248.311 1.973 0 50 BDAA O=C(O)CCCCCC(=O)CCCC(=O)O 3074815 MEEMMABYFKSQGY-UHFFFAOYSA-N 230.260 1.846 0 50 BDAA COC(=O)c1cc(-c2cccc(OC)c2)n[nH]1 3906385 DXLHHWULCGOGII-UHFFFAOYSA-N 232.239 1.872 0 50 BDAA biogenic CN(C)c1ccc(-c2[nH]nc(O)c2CCN)cc1 4235053 WSFRIARZMZWOFB-UHFFFAOYSA-N 246.314 1.350 0 50 BDAA COc1ccc(F)cc1S(=O)(=O)N(C)C 6745082 UMQIWDPHGSATQR-UHFFFAOYSA-N 233.264 1.085 0 50 BDAA Cc1noc(-c2cccc(C(N)=O)c2)n1 113741753 JVAZGKHRDSUXIU-UHFFFAOYSA-N 203.201 1.144 0 50 BDAA CC(=O)N(C/C=C/c1ccccc1)CCO 55326303 FUNANKPYNSHIEJ-VMPITWQZSA-N 219.284 1.541 0 50 BDAA NNCc1ccc(Br)cc1 21961900 SABLROJJEJTWTE-UHFFFAOYSA-N 201.067 1.412 0 50 BDAA in-vitro NC(=O)CSc1ccc(-c2cc[nH]n2)cc1 20536969 RYDOBZXKABVMBH-UHFFFAOYSA-N 233.296 1.654 0 50 BDAA CCS(=O)(=O)c1ccccc1CC(=O)O 113241784 JPXINKRXIZLWNV-UHFFFAOYSA-N 228.269 1.107 0 50 BDAA CC1(O)CN(C(=O)OCc2ccccc2)C1 72267097 PTYNFZICYFFALO-UHFFFAOYSA-N 221.256 1.390 0 50 BDAA CC[C@H](C(=O)O)c1cn2ccccc2n1 34925173 ZEABVCGXNXWYFG-QMMMGPOBSA-N 204.229 1.913 0 50 BDAA Cc1cccc(CNC(=O)N[C@@H]2CC[C@@H](N)C2)c1 71440137 SJINSGKPFJPIIE-CHWSQXEVSA-N 247.342 1.674 0 50 BDAA COC(=O)c1ccc(OC)c2c1CCNC2 215865442 LAKLPKQNZPKGTE-UHFFFAOYSA-N 221.256 1.128 0 50 BDAA CCCO[C@@H]1CCCN(C(=O)CCCN)CC1 236896973 QBZZMTCIDABNNJ-GFCCVEGCSA-N 242.363 1.533 0 50 BDAA CC[C@](C)(CC(=O)O)NC(=O)[C@@H]1C[C@@H]1C1CC1 237110297 JQCXNEOCUUUZRG-GIPNMCIBSA-N 239.315 1.792 0 50 BDAA C[C@H]1CC[C@]1(NC(=O)OC(C)(C)C)C(=O)O 216299437 JTWNSXKMNKBCMH-WRWORJQWSA-N 229.276 1.764 0 50 BDAA COc1cccc(-c2cncc(N)n2)c1OC 212991381 SZHNRIXMQYIADK-UHFFFAOYSA-N 231.255 1.743 0 50 BDAA CC1(C)[C@@H]2CN(c3cn[nH]c(=O)c3Cl)C[C@H]21 136252420 NXJDFBUSEPJWOA-RNFRBKRXSA-N 239.706 1.516 0 50 BDAA CCO[C@H]1CN(C/C=C/c2ccccc2)C[C@@H]1O 223473808 JPHNPKPIHLBQHJ-AOEIMKSNSA-N 247.338 1.781 0 50 BDAA C=CC(=O)OCCc1ccc(OC(C)=O)cc1 95100118 UPRJCBCFGSJZJU-UHFFFAOYSA-N 234.251 1.884 0 50 BDAA O=C(NCC1CC(F)(F)C1)c1cn[nH]c1 293560808 DECQAYRHPLSNBQ-UHFFFAOYSA-N 215.203 1.185 0 50 BDAA C[C@@H]1CCCN(C(=O)COC(F)F)CC1 334307648 DVCIDUAAHMJTQS-MRVPVSSYSA-N 221.247 1.874 0 50 BDAA O=C(C[C@H]1Nc2ccccc2NC1=O)NC1CC1 95117692 CRVPKVPBTLUEID-LLVKDONJSA-N 245.282 1.088 0 50 BDAA C=CC(=O)N[C@H](c1nccn1C)C(C)C 2325884332 CGRXCDGDFZTHJA-JTQLQIEISA-N 207.277 1.419 0 50 BDAA N[C@H]1CC[C@H](NC(=O)c2ccccn2)CC1 255187782 GTEXDELEPPTQEF-MGCOHNPYSA-N 219.288 1.081 0 50 BDAA S=c1[nH]ccnc1N1CCSCC1 263619568 ZIBDMVRXHSUXNE-UHFFFAOYSA-N 213.331 1.692 0 50 BDAA Nc1n[nH]c(Cc2cc(F)c(F)cc2F)n1 261494547 LRLJHXLKMOTIIR-UHFFFAOYSA-N 228.177 1.395 0 50 BDAA CNC(=O)C[C@@H]1CCN(Cc2ccoc2)C1 823821099 TZPVMSRRACMOJW-JTQLQIEISA-N 222.288 1.238 0 50 BDAA C=CC(=O)N1CCN(c2ccccc2)C(=O)C1 863971096 FBXXRINQGULFMU-UHFFFAOYSA-N 230.267 1.048 0 50 BDAA FC(F)CN1CC[C@H](CNc2cnccn2)C1 952994486 VVFPBRQYRQUGJP-SECBINFHSA-N 242.273 1.476 0 50 BDAA CC(C)(O)CCN(C=O)Cc1ccccc1F 1875324789 BFIKQJJBMJAPAF-UHFFFAOYSA-N 239.290 1.945 0 50 BDAA C=CC(=O)NC[C@@](C)(O)c1cccs1 1875365319 BKLOSUBMAIFCHY-SNVBAGLBSA-N 211.286 1.258 0 50 BDAA CCOC(=O)c1nc(N)ccc1Br 71791126 WCFSXWLYTRSYEV-UHFFFAOYSA-N 245.076 1.603 0 50 BDAA in-vitro O=C(CN1C(=O)CCC1=O)c1ccccc1F 48103097 UJXDXPYWRKWESU-UHFFFAOYSA-N 235.214 1.157 0 50 BDAA in-vitro C[C@H](Cc1cccc(O)c1)NCC1(O)CCC1 579228497 PTRPWYQGNIVWAG-LLVKDONJSA-N 235.327 1.828 0 50 BDAA CN1C(=O)N(c2ccncc2)C(=O)C12CCCC2 170091236 YPKJGFJDGCBYEW-UHFFFAOYSA-N 245.282 1.793 0 50 BDAA COc1ccnc(SCCC(=O)O)n1 220356449 DNXIPSAFIGGVDP-UHFFFAOYSA-N 214.246 1.052 0 50 BDAA O=C(Nc1cnns1)[C@H]1COc2ccccc21 170605818 LBZHEMSJGHKVSS-QMMMGPOBSA-N 247.279 1.653 0 50 BDAA CC(C)n1nc(C(F)(F)F)c(N)c1C(=O)O 584880352 UFHWFONZZXQGEB-UHFFFAOYSA-N 237.181 1.763 0 50 BDAA C=CC(=O)NCc1ncc(Cl)s1 719381639 GSFICHBJWAYFSB-UHFFFAOYSA-N 202.666 1.599 0 50 BDAA O=C(O)c1cc(NC(=O)[C@@H]2CCC[C@@H]3C[C@@H]32)n[nH]1 694294567 UARMYCAEQYXMBW-PRJMDXOYSA-N 249.270 1.483 0 50 BDAA C=CC(=O)N1CCO[C@@H](c2cccc(F)c2)C1 791345674 AXPVNHPETQTRFI-GFCCVEGCSA-N 235.258 1.912 0 50 BDAA c1ccc(-c2nc3n(n2)CCNCC3)cc1 1800414788 VWZDEDHTIGVORL-UHFFFAOYSA-N 214.272 1.091 0 50 BDAA CCc1ccc(N2C[C@H](C(=O)O)CC2=O)cc1 61923 DFTUTKZCUVWXKB-SNVBAGLBSA-N 233.267 1.687 0 50 BDAA in-vitro N[C@@H](C(=O)O)c1cccc2ccccc12 3676820 SCDZHZMVNQDLCM-LLVKDONJSA-N 201.225 1.924 0 50 BDAA in-vitro COc1cccc(C(=O)N[C@H]2COCC2(C)C)c1 334767682 XMUCOEMUEYPFNT-LBPRGKRZSA-N 249.310 1.850 0 50 BDAA O=C(O)[C@@H]1CCCN1C(=O)c1ccc(F)cc1 11890706 LTUZWGRJHXDJQU-JTQLQIEISA-N 237.230 1.515 0 50 BDAA CC[C@@]1(c2ccccc2)NC(=O)NC1=O 11536302 UDTWZFJEMMUFLC-NSHDSACASA-N 204.229 1.131 0 50 BDAA biogenic,world Cc1cc(C)c(S(C)(=O)=O)c(Cl)n1 12336334 HIVSOHMOBXFRDF-UHFFFAOYSA-N 219.693 1.755 0 50 BDAA O=C1CCC[C@H]1n1nnc2ccccc21 15778597 RWMBJWXMYGEVKJ-SNVBAGLBSA-N 201.229 1.725 0 50 BDAA O=c1[nH]cnc2sc3c(c12)CCCC3 17920988 NMMOEJUJKIXUQZ-UHFFFAOYSA-N 206.270 1.863 0 50 BDAA in-vivo C[C@@H]1CCC[C@H](NN2CCN(C)CC2)C1 19169859 VDVMEJIUEFTOME-NEPJUHHUSA-N 211.353 1.317 0 50 BDAA COC(=O)[C@H]1C=C[C@@H](NC(=O)OC(C)(C)C)C1 2579365 HKLDTKMTZPXEAZ-DTWKUNHWSA-N 241.287 1.629 0 50 BDAA in-vitro COc1ccc(CCN2CCNCC2)cc1 19801179 AEKYWULYABXXHF-UHFFFAOYSA-N 220.316 1.143 0 50 BDAA in-vitro c1ccc(CN2CC[C@@H]3CNC[C@@H]32)cc1 32915228 LODPYENASSOOBD-OLZOCXBDSA-N 202.301 1.480 0 50 BDAA in-vitro Cc1ccnc(N)c1CN1CCC[C@H]([C@@H](C)O)C1 820759409 ISVZXWWHPVPKAZ-NEPJUHHUSA-N 249.358 1.565 0 50 BDAA CC(C)(C)OC(=O)NCCc1nc(=N)s[nH]1 1857783699 SDFBGYICKLURLH-UHFFFAOYSA-N 244.320 1.018 0 50 BDAA C[C@H](NC(=O)c1cccnc1)[C@H]1CCCO1 4750325 IBTYMCBSNIRXSI-GXSJLCMTSA-N 220.272 1.379 0 50 BDAA C[C@H](NC=O)c1ccc2c(c1)OCCO2 5101164 PVYKBKVVMCMWRV-QMMMGPOBSA-N 207.229 1.265 0 50 BDAA Cc1cc(NC(=O)C2[C@H]3CCC[C@H]23)[nH]n1 123351972 SAYPCKSJOQXAJQ-YUMQZZPRSA-N 205.261 1.703 0 50 BDAA COC(=O)c1ccc(CN2C[C@H]3C[C@H]2CN3)cc1 259989185 HEWPQEJREYBSHL-OLZOCXBDSA-N 246.310 1.019 0 50 BDAA Cn1cc(C(=O)NOC2CCC2)c(C2CCC2)n1 840474612 LKMOJRKWJDZYSF-UHFFFAOYSA-N 249.314 1.902 0 50 BDAA NC(=O)C1CCN(Cc2ccccc2F)CC1 216282 PWNXCOLDAFFBMJ-UHFFFAOYSA-N 236.290 1.523 0 50 BDAA CC(C)(C)OC(=O)NC1C[C@@H]2C(C(=O)O)[C@H]2C1 307027126 LIVZOLVZWRXCMW-QXNPHUFVSA-N 241.287 1.620 0 50 BDAA Nn1c(S)nnc1-c1cccc(F)c1 2635301 KLVHRIFSTZCJCS-UHFFFAOYSA-N 210.237 1.087 0 50 BDAA CC1(C)[C@@H]2CC[C@@]13CS(=O)(=O)N1O[C@]13C2 100004354 GBBJBUGPGFNISJ-ZCZLBPHLSA-N 229.301 1.100 0 50 BDAA in-vitro Cc1cc(NC(=O)[C@@H]2[C@H]3CCC[C@H]32)[nH]n1 247022094 SAYPCKSJOQXAJQ-MBTKJCJQSA-N 205.261 1.703 0 50 BDAA C[C@H]1Cc2cc(-n3cnnc3)ccc2O1 65370843 IQEPMDXORSRVMH-QMMMGPOBSA-N 201.229 1.591 0 50 BDAA OCCN1CCN(C2CCCCCC2)CC1 22045027 BYBBQPBDINADFP-UHFFFAOYSA-N 226.364 1.319 0 50 BDAA CC[C@H](C)C(=O)N1CCC[C@@H](C)[C@H]1CN 251940533 SKFDEUREFZEDAD-HBNTYKKESA-N 212.337 1.618 0 50 BDAA CCCN1C[C@@H](C(=O)NC2CCCC2)CC1=O 33359490 QWQYZZIAEBOPCG-JTQLQIEISA-N 238.331 1.304 0 50 BDAA NC(=O)c1cc(C(=O)c2ccc(F)cc2)c[nH]1 2597316 PQGGAMAESXUNIZ-UHFFFAOYSA-N 232.214 1.484 0 50 BDAA CCn1cc(CN[C@@H](C)C(OC)OC)cn1 234224527 NMFMJMWXHWCJTE-VIFPVBQESA-N 227.308 1.000 0 50 BDAA OCCn1cc(-c2ccc3c(c2)OCO3)cn1 426536298 OJUUXJKTGYPMQP-UHFFFAOYSA-N 232.239 1.271 0 50 BDAA COC(=O)c1cnc([C@H](N)CC(C)C)o1 263619733 OOOYBDVLQRINGT-SSDOTTSWSA-N 212.249 1.507 0 50 BDAA CNC(=O)[C@@H]1[C@H]2C[C@@]1(c1ccccc1C)CO2 1875321678 QZOSWVRJGNYJFW-DYEKYZERSA-N 231.295 1.398 0 50 BDAA CC[C@@H](N)[C@@]1(O)CCN(C(=O)OC(C)(C)C)C1 958528428 OSVAGXQNSGDYID-BXKDBHETSA-N 244.335 1.096 0 50 BDAA CCOC(=O)c1ncsc1C(=O)OCC 85393030 RGPLYCBCMRYODB-UHFFFAOYSA-N 229.257 1.497 0 50 BDAA in-vitro Cc1cc(C)cc(CCN2C(=O)N[C@H](C)C2=O)c1 170068386 XINKJACOFMLUTQ-LLVKDONJSA-N 246.310 1.786 0 50 BDAA CCOc1cc(N2C[C@@H](C)[C@@H]2C)ncn1 408524167 QXDQNZSRDNWBGY-BDAKNGLRSA-N 207.277 1.720 0 50 BDAA Brc1nc(C2CCC2)n[nH]1 40457280 PKUQNTOHSIUTIW-UHFFFAOYSA-N 202.055 1.835 0 50 BDAA in-vitro CCc1nc(=N[C@H](CC)C(OC)OC)s[nH]1 585092271 MNLBQYUBCIDCTF-SSDOTTSWSA-N 245.348 1.332 0 50 BDAA C=CC(=O)N1CC(Cc2cccs2)C1 585124376 AKCDKJGYDRBULB-UHFFFAOYSA-N 207.298 1.935 0 50 BDAA CC(C)(C)C(=O)Nc1ncccc1CO 12359534 YPTBLEGRQXCTRC-UHFFFAOYSA-N 208.261 1.559 0 50 BDAA in-vitro O=C1NCCc2ccc(Br)cc21 21304142 DRDDOAWCDDBYHZ-UHFFFAOYSA-N 226.073 1.735 0 50 BDAA in-vitro CCCNC(=O)[C@@H](C)Oc1ccccc1 5591230 LYZWTZCQOKOLKP-SNVBAGLBSA-N 207.273 1.980 0 50 BDAA O=C(N1CCNCC1)C12CC3CC(CC(C3)C1)C2 12343593 XAFSAELWLMDLKL-UHFFFAOYSA-N 248.370 1.635 0 50 BDAA in-vivo C[C@@H](c1c[nH]c2ccccc12)[C@@H](O)C(=O)O 12401856 NUFXPJOTSOMKFZ-WRWORJQWSA-N 219.240 1.717 0 50 BDAA biogenic Cc1ncc(-c2nccn2[C@H]2CCC[C@@H]2O)cn1 1875246799 MZINCELSUWUORO-RYUDHWBXSA-N 244.298 1.734 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@@H]2CNC[C@H]2C1 4203954 LRTPRHCNWAEZBN-ZJUUUORDSA-N 226.320 1.463 0 50 BDAA in-vitro CC(=O)c1ccnc(N2C[C@H]3C[C@H](O)C[C@H]3C2)c1 1857705227 YRWDJYIMIXAXFU-ITGUQSILSA-N 246.310 1.491 0 50 BDAA CC1(C)O[C@H](C(C)(C)O)[C@@H](C(C)(C)O)O1 333266 KJORNJHCUSQRDY-YUMQZZPRSA-N 218.293 1.048 0 50 BDAA CN(C)P(=O)(c1ccccc1)N(C)C 393292 GCQWVBWWADBEDX-UHFFFAOYSA-N 212.233 1.628 0 50 BDAA CC(=O)CSc1nnc2ccccn12 4192910 HPPLVAXTCOGZAZ-UHFFFAOYSA-N 207.258 1.410 0 50 BDAA CCN1C(=O)C(C)(C)c2cc(N)ccc21 57332114 NYZXBNGGQOJUQA-UHFFFAOYSA-N 204.273 1.913 0 50 BDAA CCCCc1c(C)nc(N[N+](=O)[O-])nc1O 23114654 ORASNQLOJPXUNJ-UHFFFAOYSA-N 226.236 1.437 0 50 BDAA CC(C)(C)OC(=O)N[C@H]1[C@H]2CC[C@@H]1CNC2 100294973 HHYUNZXSGVNMOY-ILWJIGKKSA-N 226.320 1.509 0 50 BDAA O=C(O)Cc1ccc(OC(F)F)cn1 409419065 PMFORXJCTLSMRO-UHFFFAOYSA-N 203.144 1.310 0 50 BDAA CCCNS(=O)(=O)Cc1ccc(F)cc1 16576915 VAVVRXMKQUYABV-UHFFFAOYSA-N 231.292 1.655 0 50 BDAA CCCNC(=O)[C@H](C)N1C[C@H](C)C[C@@H](C)C1 229676827 FEFAUEDXNZKKOQ-UTUOFQBUSA-N 226.364 1.879 0 50 BDAA COc1ncccc1-c1nc(C(N)=O)cs1 67847347 MMSPGAZQINKBBA-UHFFFAOYSA-N 235.268 1.313 0 50 BDAA CCN1C(=O)[C@@H]2C[C@H]3CCCC[C@H]3N2C1=O 252405823 FKVOTBLGGZMJHI-BBBLOLIVSA-N 222.288 1.602 0 50 BDAA O=C(NC[C@@H]1C[C@H]2C=C[C@H]1CC2)c1cnns1 333768714 DZIAZJICLKNMSV-GUBZILKMSA-N 249.339 1.870 0 50 BDAA CSCCCCNC(=O)[C@H]1CC[C@@H](N)C1 158409889 SBDCJJIEUXUSBN-VHSXEESVSA-N 230.377 1.373 0 50 BDAA COc1ccccc1-c1noc(C(C)(C)O)n1 241124331 JHJUAEZXPCQVOZ-UHFFFAOYSA-N 234.255 1.973 0 50 BDAA COc1ccccc1-c1noc(N)c1C(N)=O 40488486 OGRANJDFVQLZNS-UHFFFAOYSA-N 233.227 1.031 0 50 BDAA Cc1cc(-c2c(C)n[nH]c2C)nc(N(C)C)n1 426689167 JRLJXJKJUMUJIO-UHFFFAOYSA-N 231.303 1.858 0 50 BDAA Cc1c[nH]ccc1=NCCNC(=O)[C@H]1CC12CC2 426361641 CWOONQFHDZEGOF-LLVKDONJSA-N 245.326 1.140 0 50 BDAA CCC[C@H]1CN(c2nc(C)ncc2C)C[C@@H]1N 91254965 KHLJKIXIHOOBOI-RYUDHWBXSA-N 234.347 1.657 0 50 BDAA CC(C)(C)OC(=O)NC[C@@H]1CNCC1(C)C 238161886 ZNZVGDHTHSVNLA-VIFPVBQESA-N 228.336 1.757 0 50 BDAA COc1cc(Cl)nc2c1NC[C@H](CCO)N2 261508217 QMZOTZGCCNZELS-LURJTMIESA-N 243.694 1.332 0 50 BDAA Nc1ccc2c(c1)CC[C@@H](N1CCOCC1)CC2 114009288 BEWWYYAOVZMPCU-HNNXBMFYSA-N 246.354 1.848 0 50 BDAA CO[C@@H](C)C(=O)Nc1cnn(CC(F)F)c1 116842037 SWMIFOQHZMEWMK-LURJTMIESA-N 233.218 1.122 0 50 BDAA CCOC(=O)c1c(C)[nH]c(Cl)c1C=O 724494971 IWKUJXKHUJDITJ-UHFFFAOYSA-N 215.636 1.966 0 50 BDAA COc1ccc2c(c1)C[C@@H]([C@@H](C)N)CO2 675063917 UARWTXFHULRJFZ-PSASIEDQSA-N 207.273 1.594 0 50 BDAA C=CC(=O)N[C@@H](CO)c1c(C)cc(C)cc1C 1875367665 AXLWVIWFSBOVAU-LBPRGKRZSA-N 233.311 1.947 0 50 BDAA CC/C=C(\C)C(=O)N1CCO[C@H](CC(=O)O)C1 221082780 KANMQQCCGJCMSM-WXLQGSQKSA-N 241.287 1.045 0 50 BDAA CC(C)CCN[C@H]1CCCn2ncnc21 191104827 ZYOAMKSUPMAKGG-JTQLQIEISA-N 208.309 1.749 0 50 BDAA COC(=O)c1cnn2ccnc(Cl)c12 716030465 MVXRASSESHERMT-UHFFFAOYSA-N 211.608 1.169 0 50 BDAA Cc1cccc(NC(=O)/C=C/C(=O)O)c1 53898 GTNDLSMAJWWVCH-AATRIKPKSA-N 205.213 1.574 0 50 BDAA COc1nccnc1-c1cccc2nc(O)[nH]c12 1857715471 SYJOQSHKZQPOQS-UHFFFAOYSA-N 242.238 1.734 0 50 BDAA O=C(CN1CCCC1)NCc1ccccc1 2860884 LMRGURFWGRDIIQ-UHFFFAOYSA-N 218.300 1.399 0 50 BDAA CCC(C)(CC)NC(=O)[C@H]1CCNC(=O)C1 122281279 JOIBZIKWUXJSKG-VIFPVBQESA-N 226.320 1.208 0 50 BDAA O=C(O)[C@H]1[C@H]2CC[C@@]1(c1cccnc1)C2 757124081 ZIMVCJMKTIIGQY-XRNSZHNASA-N 203.241 1.834 0 50 BDAA Ic1cnc2ccccn12 20358108 BPQZPYPWXGFNRU-UHFFFAOYSA-N 244.035 1.939 0 50 BDAA in-vitro C[C@H](C(=O)O)N1CCOc2ccc(F)cc2C1 263580147 VPEPUMJSWOZLJH-MRVPVSSYSA-N 239.246 1.493 0 50 BDAA CCc1onc(C)c1NC(=O)Nc1cccnn1 162404585 URPUTVAARADAGV-UHFFFAOYSA-N 247.258 1.979 0 50 BDAA CCCn1nnnc1NCc1ccc(OC)cc1 5019422 IXZISKVPQPJSGZ-UHFFFAOYSA-N 247.302 1.704 0 50 BDAA Oc1n[nH]c2c1cnc1c(F)cccc12 14951270 PMKRMHRCMZPPID-UHFFFAOYSA-N 203.176 1.956 0 50 BDAA C[C@@H](Cc1ccc(F)cc1)NN1CCOCC1 19166925 GEDSDBPCQKIMLD-NSHDSACASA-N 238.306 1.594 0 50 BDAA O=Cc1ccc(I)c(O)c1 157906 IHLOHISMHMTTAA-UHFFFAOYSA-N 248.019 1.809 0 50 BDAA in-vitro CC(C)[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C 2391126 XPUAXAVJMJDPDH-QMMMGPOBSA-N 231.292 1.963 0 50 BDAA biogenic,in-vitro Fc1cccc(-n2ncnc2[C@H]2CCNC2)c1 216676483 USWMVCIHSQUDIY-VIFPVBQESA-N 232.262 1.483 0 50 BDAA CCCC[C@H](NC(=O)CCN)C1CCC1 225464229 QCAJRGAEYFFSFY-NSHDSACASA-N 212.337 1.810 0 50 BDAA COc1ccccc1C(=O)NCCN1CCCC1 4454482 UNLPKXPUBAJCDD-UHFFFAOYSA-N 248.326 1.521 0 50 BDAA CCN(CCC(=O)O)C(=O)C1C[C@H]2C[C@@H]2C1 126320102 PBNYGTOMANKUDV-RKDXNWHRSA-N 225.288 1.356 0 50 BDAA CCn1ncnc1CN(C)Cc1c(C)noc1C 193306293 ZRWGVQQVIHSVMP-UHFFFAOYSA-N 249.318 1.535 0 50 BDAA C1C[C@H]2CN(C3CSCCSC3)C[C@H]2N1 426371899 ATYMLDVUPGDMBY-GXSJLCMTSA-N 244.429 1.129 0 50 BDAA O=Cc1ccc(-c2ccc(C=O)nc2)cn1 221481404 NPQXMTUQLRZKMK-UHFFFAOYSA-N 212.208 1.769 0 50 BDAA Cc1nnc([C@H]2C[C@@H](NC(=O)NC3CC3)C2)o1 2325772313 VZBRDKUNDQPFTJ-OTSSQURYSA-N 236.275 1.086 0 50 BDAA Cc1cc(C(=O)N2CCC[C@@H]2C(=O)O)c(C)o1 34466 SEFHWPWYVWQJKX-SNVBAGLBSA-N 237.255 1.586 0 50 BDAA CC(=O)NCC1(c2ccccc2)CCOCC1 209570 NGIANCGROXYCRZ-UHFFFAOYSA-N 233.311 1.871 0 50 BDAA Cc1ccn2c3nc(=O)sc-3cnc2c1 257210 KUBVWTIANPHEEP-UHFFFAOYSA-N 217.253 1.564 0 50 BDAA Cn1cnc2c(Cl)nc(Cl)nc21 2023850 HWMJNDVUIMQFEW-UHFFFAOYSA-N 203.032 1.670 0 50 BDAA O=C(O)[C@@H](O)c1cccc(Br)c1 2511051 CBEMVOYIUQADIA-ZETCQYMHSA-N 231.045 1.567 0 50 BDAA O=c1c(N2CCCCC2)c(N2CCCCC2)c1=O 4381656 FLZIMYSUUVGAMC-UHFFFAOYSA-N 248.326 1.263 0 50 BDAA NC(=O)c1sc2nc3c(cc2c1N)CCC3 3880241 GDUUOIZUFZGNSS-UHFFFAOYSA-N 233.296 1.466 0 50 BDAA CCN1CCN(C(=O)c2cccc(C)c2)CC1 4819798 JBFHZMJDRSUCAS-UHFFFAOYSA-N 232.327 1.773 0 50 BDAA C[C@H](O)[C@@H]1CCN(c2ccnc(Cl)c2)C1 227309310 IAUFALURVNOCDT-DTWKUNHWSA-N 226.707 1.942 0 50 BDAA NC(=O)NCC1(c2ccc(F)cc2F)CC1 134715925 ZMSJVFRPHNHMOG-UHFFFAOYSA-N 226.226 1.665 0 50 BDAA O=C(O)CCCNC(=O)[C@@H]1[C@H]2CCC[C@H]21 251094832 IYWZIRNWNVCCTK-MBTKJCJQSA-N 211.261 1.014 0 50 BDAA CC(C)n1nnc(-c2ccc(O)c(N)c2)n1 20120444 VYSRDYUZSCDBSM-UHFFFAOYSA-N 219.248 1.209 0 50 BDAA OCC[C@@]1(c2ccc(Cl)cc2)CCNC1 66347895 ILTULPUUFNFODT-LBPRGKRZSA-N 225.719 1.954 0 50 BDAA O=C(O)[C@@H]1Cc2cc(F)ccc2NC1=O 122237076 DBHRUOWCJVLYQP-SSDOTTSWSA-N 209.176 1.021 0 50 BDAA O=C(O)[C@@H]1C[C@H]1C(=O)N1CCc2ccccc21 4108844 WPBWYYHYSTYXOM-NXEZZACHSA-N 231.251 1.296 0 50 BDAA CCOC(=O)c1ccnc(N2CCOCC2)c1 33369609 UBQGLKBSCMRITK-UHFFFAOYSA-N 236.271 1.095 0 50 BDAA O=C(NCc1cccc(F)c1)N1CCCO1 292597486 VZUSXDJLZZBIIJ-UHFFFAOYSA-N 224.235 1.673 0 50 BDAA CC(C)(C(=O)NCc1ccno1)N1CCCC1 426490635 OHFQXZNDBZTKKT-UHFFFAOYSA-N 237.303 1.165 0 50 BDAA CCOC(=O)[C@@](C)(N)Cc1ccc(O)cc1 148417426 LTBRGLHBHNJNHQ-LBPRGKRZSA-N 223.272 1.215 0 50 BDAA COc1cc(-c2nccc(N)n2)c(Cl)cn1 426623204 KHPAGBJLDHWMJV-UHFFFAOYSA-N 236.662 1.783 0 50 BDAA O=C(O)[C@H]1C[C@H]1COCc1ccccc1 98181757 FYOFPRGAVPMDRY-QWRGUYRKSA-N 206.241 1.924 0 50 BDAA Cc1noc(NC(=O)N[C@@H]2CC2(C)C)n1 296770111 JMVJRJWXIMPCLH-ZCFIWIBFSA-N 210.237 1.298 0 50 BDAA C[C@]12CCN(Cc3ncc[nH]3)C[C@@H]1C2(F)F 298199308 CFCKCHOQWXYSQC-WPRPVWTQSA-N 227.258 1.887 0 50 BDAA Cc1nc(C(C)(C)NC(=O)c2cccnc2)no1 299699676 ZDVSYUZDFSOOAI-UHFFFAOYSA-N 246.270 1.438 0 50 BDAA CCn1cc(Br)ncc1=O 255189880 STDDBHCXNWZZOU-UHFFFAOYSA-N 203.039 1.026 0 50 BDAA COc1ccc2c(c1)[C@@H]1C[C@@]3(C(N)=O)[C@@H]1[C@H]23 257356980 LKOLMIYWFUJEJV-ZPFDUUQYSA-N 215.252 1.381 0 50 BDAA NC[C@H]1Cc2cc(F)cc(-c3cncnc3)c2O1 137467140 UWYCJCVDFUZWBS-LLVKDONJSA-N 245.257 1.545 0 50 BDAA Cc1nn(C(C)C)c(C)c1[S@](=O)O 675059609 KGLJFKBMOFPPRO-UHFFFAOYSA-N 202.279 1.661 0 50 BDAA Cc1ncc(CN2CC[C@H](C(C)(C)O)C2)cn1 670433943 VYCPKYJKCPOZRY-LBPRGKRZSA-N 235.331 1.378 0 50 BDAA Nc1nc2ccc(C(=O)N3CCCC3)cc2[nH]1 1156963845 HSJYFBAVVVNRIX-UHFFFAOYSA-N 230.271 1.381 0 50 BDAA N[C@@H]1CC[C@H]2CN(C(=O)C3CCCC3)C[C@H]12 242087937 WALAXMSPGJGGGP-SDDRHHMPSA-N 222.332 1.372 0 50 BDAA C[C@@H]1CCCN(C(=O)c2cn3ccncc3n2)C1 1875273685 BQGPUIFFVFOZCS-SNVBAGLBSA-N 244.298 1.601 0 50 BDAA NNc1ccc(Br)c(F)c1 71624051 LEMDELXPDAYDKA-UHFFFAOYSA-N 205.030 1.874 0 50 BDAA in-vitro Cc1noc(C2CC2)c1NC(=O)c1nc[nH]n1 1338075761 VQTSGSIRISJTOB-UHFFFAOYSA-N 233.231 1.231 0 50 BDAA C=CC(=O)N[C@@H]1C[C@]12CCOc1ccccc12 1776000337 ZLZVSUXEEHSWAW-OCCSQVGLSA-N 229.279 1.781 0 50 BDAA C=CC(=O)NC[C@@H](O)[C@H](C)c1ccccc1 1776003142 BLKYAWYCKFGHAO-ZYHUDNBSSA-N 219.284 1.453 0 50 BDAA COC(OC)c1ccnc2c1OCCC2 77011154 IQORIRIXLHFDBI-UHFFFAOYSA-N 209.245 1.698 0 50 BDAA in-vitro Cc1nc(C)c(C(=O)Nc2cnns2)s1 170605807 IMKGJFCWHSEARK-UHFFFAOYSA-N 240.313 1.864 0 50 BDAA CO[C@H]1CN(C(=O)c2ccoc2)CC[C@@H]1C 188033560 HNILGEFSCKXUIT-ONGXEEELSA-N 223.272 1.777 0 50 BDAA CC[C@H](C)OCC(=O)Nc1nccc(C)n1 194654525 UEABYDYTIXNFDL-VIFPVBQESA-N 223.276 1.539 0 50 BDAA Cc1ccc(CNC(=O)CN2C[C@@H]3CC[C@H]2C3)o1 1857702612 PBNUELSFSHZLLD-NEPJUHHUSA-N 248.326 1.689 0 50 BDAA c1cnn(CCN2C[C@@H]3C[C@@H]4COC[C@@H]4[C@@H]3C2)c1 1857731497 SMPCHJGLIFEVRJ-DGAVXFQQSA-N 247.342 1.097 0 50 BDAA OCCc1cccc(Br)c1 395543 PTTFLKHCSZSFOL-UHFFFAOYSA-N 201.063 1.984 0 50 BDAA in-vitro COC(=O)c1ccc(Br)cn1 2526709 JEURNBCYNWNADN-UHFFFAOYSA-N 216.034 1.631 0 50 BDAA in-vitro O=C(O)[C@H]1[C@H]2CC[C@@]1(C1CCNCC1)C2 725262950 WAJWHBWNTOHTHI-XRNSZHNASA-N 209.289 1.487 0 50 BDAA COC(=O)C[C@@H](CN)c1ccc(Cl)cc1 5510966 WWCYOWKGBSCUIA-VIFPVBQESA-N 227.691 1.945 0 50 BDAA in-vitro COc1ccc(Cc2nnc(N)o2)cc1 19263377 UVGMVERLZDJZCY-UHFFFAOYSA-N 205.217 1.251 0 50 BDAA in-vitro Cc1cccc(NC(=O)c2nc[nH]n2)c1C 5730730 UFXDGHFDWZZIMF-UHFFFAOYSA-N 216.244 1.674 0 50 BDAA Cc1ccc(NC(=O)[C@H](C)Cn2cncn2)cc1 12420418 AHRLVMPMNDGLQL-LLVKDONJSA-N 244.298 1.861 0 50 BDAA OC[C@H]1CCCN1C(=S)Nc1ccccc1 13483420 OJESMJVNEOYCAP-LLVKDONJSA-N 236.340 1.840 0 50 BDAA O=C(OCc1ccccc1)N1C[C@H]2CN[C@H]2C1 16697401 BCONCMOUSFKNCK-NEPJUHHUSA-N 232.283 1.227 0 50 BDAA COC(=O)c1cc(Cl)n2nccc2n1 141023854 QGCGOFXLRDHWIJ-UHFFFAOYSA-N 211.608 1.169 0 50 BDAA Cc1ccc(NC(=O)N2CC(CC(=O)O)C2)cn1 164956883 ZLFLSGLOPJLICX-UHFFFAOYSA-N 249.270 1.328 0 50 BDAA O=c1ccccn1Cc1noc(-c2ccco2)n1 915669400 GROLNQPCXPQPAA-UHFFFAOYSA-N 243.222 1.540 0 50 BDAA COCCCNC(=O)c1ccc(F)cc1 2901078 BHHBISXMSCSGGH-UHFFFAOYSA-N 211.236 1.592 0 50 BDAA Cc1cc(C(=O)N2C[C@H]3C[C@@]3(C)C2)cc(O)n1 1772811592 ZYPRLSSPORROQU-MFKMUULPSA-N 232.283 1.578 0 50 BDAA C=CC(=O)N[C@H]1CCN(Cc2ccccc2)C1=O 848978996 GPYZGFZAMMRICQ-LBPRGKRZSA-N 244.294 1.090 0 50 BDAA C[C@H]1C[C@@H](SC[C@H](C)CO)C(=O)O1 110652914 DQIWBTCXKTXIFD-GJMOJQLCSA-N 204.291 1.052 0 50 BDAA CS[C@H](C)CN[C@@H]1CCN(C(C)C)C1 127941311 ULAZLSDVKZZYMG-GHMZBOCLSA-N 216.394 1.810 0 50 BDAA O=C(c1ccco1)N1CC[C@@H]2NCCC[C@@H]2C1 299762534 MYWJJYRUTCJGKA-MNOVXSKESA-N 234.299 1.494 0 50 BDAA COc1cc(N=c2[nH]ncs2)cc(OC)c1 2100480619 KMCVZFSMHDAPGE-UHFFFAOYSA-N 237.284 1.721 0 50 BDAA N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 83315 QIVBCDIJIAJPQS-VIFPVBQESA-N 204.229 1.122 0 50 BDAA endogenous,fda C[C@@H]1CC(=O)[C@H]2CCCC[C@@H]2S1(=O)=O 185867 JTTNICREZFUTGU-MRTMQBJTSA-N 216.302 1.321 0 50 BDAA CC(=O)Oc1ccc2c(=O)c(C=O)coc2c1 334890 FREHGEVVMNNOAE-UHFFFAOYSA-N 232.191 1.531 0 50 BDAA biogenic,in-vitro CCc1c(C)nc(N)nc1N1N=C1SC 611505 NATGCGXHXBFUMP-UHFFFAOYSA-N 223.305 1.384 0 50 BDAA COc1ccc(CC(=O)O)c(F)c1OC 2524834 RAXDCPIEIZUGRH-UHFFFAOYSA-N 214.192 1.470 0 50 BDAA CCCNC(=O)C(=O)NCc1cccc(C)c1 3004961 YOUIQKAALSAURA-UHFFFAOYSA-N 234.299 1.137 0 50 BDAA Cc1cc2c(s1)CCCCc1nnnn1-2 4007164 YIKDLBUEPADOLU-UHFFFAOYSA-N 220.301 1.911 0 50 BDAA CCn1nc(C)nc1-c1c[nH]c(=N)cc1C 2356164800 HJUPLWYBXFQZOK-UHFFFAOYSA-N 217.276 1.389 0 50 BDAA Fc1cccc(-c2nn3cnnc3s2)c1 4487458 DEXLEUMZCVPRLG-UHFFFAOYSA-N 220.232 1.992 0 50 BDAA C[C@@H](O)CCc1nc2cc(N)ccc2n1C 6299070 WZUSJACFSYAJSQ-MRVPVSSYSA-N 219.288 1.469 0 50 BDAA CCc1cnc(C)nc1N[C@H](C)c1nncn1C 65385291 PZRTVEAPBSLEFY-MRVPVSSYSA-N 246.318 1.649 0 50 BDAA Cc1nn(Cc2c(C(=O)O)noc2C)c(C)c1C 22637472 QVULFZMFIPACCU-UHFFFAOYSA-N 249.270 1.851 0 50 BDAA CC1CC(NC(=O)CC2(C(=O)O)CCC2)C1 261585529 QNNXRAJDOOVAGS-UHFFFAOYSA-N 225.288 1.546 0 50 BDAA Cn1nncc1CNCC1CCCCC1 129681656 JSNHVMDPQLDSOE-UHFFFAOYSA-N 208.309 1.485 0 50 BDAA O=C(CO)N1CCC[C@@H](CC(F)(F)F)C1 335492077 OXMASMUVDQDKGP-ZETCQYMHSA-N 225.210 1.170 0 50 BDAA CC1(C)C(NC(=O)[C@@H]2C[C@]23CCNC3)C1(C)C 336314741 IEMRFYRULFZVGW-XPTSAGLGSA-N 236.359 1.537 0 50 BDAA Cc1cc(CCNC(=O)c2ccncc2)nn1C 240068175 SLUXPPOLMBBUKZ-UHFFFAOYSA-N 244.298 1.096 0 50 BDAA NC1(Cc2ccc(F)cc2)CCNCC1 238556091 FPIODHOUCOIJQB-UHFFFAOYSA-N 208.280 1.449 0 50 BDAA COc1ccc(-c2nc3c([nH]2)CCNC3)cc1F 97402440 IXHXQFYUAJXQSV-UHFFFAOYSA-N 247.273 1.870 0 50 BDAA O=C(O)[C@@H]1CN(Cc2cncnc2)C[C@H]1C1CC1 91665795 MDIMHHJFERNQCO-NWDGAFQWSA-N 247.298 1.019 0 50 BDAA C[C@H](c1ccccc1)N1C[C@@H](N)C(C)(C)C1=O 145315872 NVOHBYITWMZMII-ZYHUDNBSSA-N 232.327 1.943 0 50 BDAA O=C(O)c1ccoc1I 143989608 JNHIXEHYXXAQJP-UHFFFAOYSA-N 237.980 1.582 0 50 BDAA CCNC[C@H]1CN(Cc2ccccc2)CCO1 90460226 RWZANZNCCFYETP-AWEZNQCLSA-N 234.343 1.497 0 50 BDAA CC(C)(C)C(=O)Nc1ncc(C(=O)O)o1 725256429 LRIVLOGHVCXMDV-UHFFFAOYSA-N 212.205 1.357 0 50 BDAA Cc1nc(CN2CCOC(F)(F)C2)[nH]c1C 585135960 KMYOWZKYCDYVTQ-UHFFFAOYSA-N 231.246 1.452 0 50 BDAA Cc1nnc(N(C)C[C@H]2CCCCN2C)s1 584904066 PCZGCGABISNFHX-SNVBAGLBSA-N 240.376 1.767 0 50 BDAA Cc1cnc(CN2C[C@@H]3CCC[C@H](C2)CN3C)[nH]1 670471643 RPSPOHTWCXNBTP-STQMWFEESA-N 248.374 1.634 0 50 BDAA CC(=O)N1CC[C@@H](N(C)C(=O)c2[nH]ccc2C)C1 936281354 ZPTSQFMITZLTBS-LLVKDONJSA-N 249.314 1.016 0 50 BDAA CC(=O)N1CCC[C@@H](COC(F)(F)F)C1 1875290236 HUQLIPNIRJJQNH-MRVPVSSYSA-N 225.210 1.781 0 50 BDAA Cc1ccc(CN(C)C(=O)CCn2cnnc2)o1 952974148 LHVIEEMYABFVBH-UHFFFAOYSA-N 248.286 1.228 0 50 BDAA CNc1ccnc(-c2ccc(O)cc2)n1 50865504 DVAGLLDFZSCINX-UHFFFAOYSA-N 201.229 1.891 0 50 BDAA O=C(O)[C@@H]1Cc2cccc(OC(F)F)c2O1 1775955699 UXRHZTRAMBRPCI-ZETCQYMHSA-N 230.166 1.676 0 50 BDAA CC(C)(C)OC(=O)N[C@H]1CC[C@H](N)CC1 100005091 FEYLUKDSKVSMSZ-DTORHVGOSA-N 214.309 1.781 0 50 BDAA in-vitro Cc1nnc(N2CC(C(F)(F)F)C2)nc1C 582043551 ASVRSDRMEVLCCL-UHFFFAOYSA-N 232.209 1.487 0 50 BDAA C[C@@H]1CN(c2ccncc2F)CC[C@@H]1C(=O)O 699684413 CWNHLJKUEVOJJZ-BDAKNGLRSA-N 238.262 1.768 0 50 BDAA C=CC(=O)NC[C@@H]1CCN(c2ccccc2)C1 791324794 PLONVOBRLJVILU-LBPRGKRZSA-N 230.311 1.815 0 50 BDAA CC[C@H]1C[C@@H]1Cn1cnc2onc(C)c2c1=O 1857532054 MROLNQYJBMOKSK-DTWKUNHWSA-N 233.271 1.739 0 50 BDAA CC(C)(C)[C@H]1C[C@@H](O)CC2(CCNCC2)O1 1800414119 LAUDNXJEGZDENO-GHMZBOCLSA-N 227.348 1.695 0 50 BDAA Cc1cc(C(F)F)n2nc(C(=O)O)nc2n1 4498608 VIQHWADMQYGCLE-UHFFFAOYSA-N 228.158 1.069 0 50 BDAA in-vitro O=C(O)[C@H](C[C@@H]1CCCCN1)C(F)(F)F 6185616 PQIQQLVQNDTREE-BQBZGAKWSA-N 225.210 1.782 0 50 BDAA in-vitro COC(=O)/C=C/c1cnc2[nH]ccc2c1 14401064 SWDITGRTPKJPDC-NSCUHMNNSA-N 202.213 1.749 0 50 BDAA in-vitro CC(=O)N[C@@H]1CCN(C[C@@H]2[C@H]3CCCC[C@H]32)C1 1615585314 AZIAPMMIAJYDJU-MQYQWHSLSA-N 236.359 1.633 0 50 BDAA CN(C)Cc1nnc(NCCc2ccccc2)o1 1772710859 STPRFMVLIIXXHJ-UHFFFAOYSA-N 246.314 1.786 0 50 BDAA OC[C@@]12CNC[C@@H]1CN(CC1CCCCC1)C2 1772709737 LSUMNDFHDMCHDC-KGLIPLIRSA-N 238.375 1.080 0 50 BDAA Nc1[nH]ncc1C(=O)Nc1ccccc1 5387596 RROBZVKDDYIYNA-UHFFFAOYSA-N 202.217 1.244 0 50 BDAA Oc1cc(-c2ccccc2)nn2cnnc12 13396728 LPYBXVBBYFEGEL-UHFFFAOYSA-N 212.212 1.497 0 50 BDAA Cc1cnc(CN2CCC[C@H]2c2nc[nH]n2)cn1 931134603 DZEGHSVEVYIBPN-NSHDSACASA-N 244.302 1.240 0 50 BDAA C=CC(=O)N1CCO[C@H](c2ccc(OC)cc2)C1 1120554533 QZCLXDJYWBBAQL-ZDUSSCGKSA-N 247.294 1.781 0 50 BDAA N[C@@H]1CC[C@@H]2CN(C(=O)CC(F)(F)F)C[C@@H]21 225582390 LHJWXPGDHRRWHU-GJMOJQLCSA-N 236.237 1.135 0 50 BDAA CC1(CO)CCN(c2cc(CO)ccn2)CC1 401950969 MCSOTIVLBOQXHR-UHFFFAOYSA-N 236.315 1.173 0 50 BDAA O=c1[nH]c2c(c(=O)n1C1CCCCC1)CCC2 8952422 ZTMKADLOSYKWCA-UHFFFAOYSA-N 234.299 1.531 0 50 BDAA biogenic,in-vitro CN1C(=O)[C@@H]2CCCN2C(=O)c2ccccc21 12296517 OWLRIHUHKJIHNS-NSHDSACASA-N 230.267 1.268 0 50 BDAA biogenic CC1CN(C(=O)c2cc(C3(C)COC3)no2)C1 2325796488 UQHSDGZFJNHQKJ-UHFFFAOYSA-N 236.271 1.054 0 50 BDAA Cc1cc(C)nc(Cn2ccnc2C[C@H](C)O)c1 2325879662 COQKCDPRNXGYPJ-LBPRGKRZSA-N 245.326 1.867 0 50 BDAA O=C(c1ccc2nccnc2c1)N1CCOCC1 52115 CJQACKBFPJVQSE-UHFFFAOYSA-N 243.266 1.102 0 50 BDAA O=C(O)CCCCCNC(=O)c1ccco1 2279604 WGPWPHSXUBPXTE-UHFFFAOYSA-N 225.244 1.654 0 50 BDAA CCOC(=O)[C@@]1(Cc2ccccn2)CCCNC1 2513085 VMRROEHRHUALQD-CQSZACIVSA-N 248.326 1.557 0 50 BDAA O=C(O)c1ccc(NC(=O)c2cnccn2)cc1 4749098 AFAJVOBGIKEDMT-UHFFFAOYSA-N 243.222 1.427 0 50 BDAA COc1ccccc1C(=O)O[C@@H]1CCCN(C)C1 4803323 FOXBUUKKUYZFBW-LLVKDONJSA-N 249.310 1.946 0 50 BDAA COC(=O)C1=C[C@H]2C[C@H]1[C@]13[C@H]4C[C@H]5[C@H]([C@H]41)[C@]523 104300616 KLKJAROTVCSAOC-UDHIXGHNSA-N 214.264 1.618 0 50 BDAA O=C1NCCCC[C@@H]1Nc1ccccn1 43164395 RLVFITKIGDQUJH-VIFPVBQESA-N 205.261 1.162 0 50 BDAA CC(C)CCNC(=O)[C@@H]1CC12CCNCC2 69792139 MDALMXIVFNUJPO-NSHDSACASA-N 224.348 1.538 0 50 BDAA C[C@@]1(c2nc(-c3nnc[nH]3)no2)CCCS1 147463288 UVGMWQSZVZAALI-VIFPVBQESA-N 237.288 1.597 0 50 BDAA COC(=O)/C=C/OC(=O)c1ccc(C)cc1 6211601 AMHUEOFNAYHPNR-BQYQJAHWSA-N 220.224 1.839 0 50 BDAA CCOC(=O)c1cnn2ccc(N)c(F)c12 217566452 YYLHTYNLZJFIMG-UHFFFAOYSA-N 223.207 1.232 0 50 BDAA C[C@H]1CC[C@@H](On2nnc3cccnc32)C1 331548222 IBALTAKHGMHZJJ-DTWKUNHWSA-N 218.260 1.444 0 50 BDAA Nc1n[nH]c(C(=O)O)c1-c1ccccc1 38478100 NSSYNYUJSLLDSU-UHFFFAOYSA-N 203.201 1.357 0 50 BDAA COC(=O)C1=CN(Cc2ccccc2)C(=O)CC1 38418404 MDGYQYIBDUHPHC-UHFFFAOYSA-N 245.278 1.866 0 50 BDAA in-vitro CN(CCCCCO)C[C@@]1(C)CCN(C)C1 32590359 WLQIZYAPVJPSEU-CYBMUJFWSA-N 228.380 1.423 0 50 BDAA C[C@H](C(=O)N1CCCC12CCC2)n1cncn1 335303771 GQMWYSDRYWCTGJ-SNVBAGLBSA-N 234.303 1.384 0 50 BDAA C[C@@H]1CC[C@H](C(=O)N2CCC[C@@]2(C)C(=O)O)O1 157936102 MDTLMPWAHMERFV-LNLATYFQSA-N 241.287 1.020 0 50 BDAA CCN1CC[C@H](N[C@H]2C[C@H]3CC[C@H]2O3)[C@@H](C)C1 245316755 KNJSFKDHHQYPPF-ZUWCUPBKSA-N 238.375 1.626 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@H]2NCCC[C@H]21 82359765 XEDSJRNOTLOESP-NXEZZACHSA-N 226.320 1.748 0 50 BDAA Cc1cc(N2CC[C@@H]2C)n2ncnc2n1 619698632 ZMBGGBZUKJZNQE-QMMMGPOBSA-N 203.249 1.031 0 50 BDAA O=C([C@H]1CC1(F)F)N1CCCc2n[nH]cc21 296034920 DZXBSJILMKSSDS-ZCFIWIBFSA-N 227.214 1.344 0 50 BDAA CN[C@H]1CNC(=O)c2cc(-c3cccs3)nn21 263619027 WNTHZGVJPLOOGS-SNVBAGLBSA-N 248.311 1.073 0 50 BDAA CC(C)C(=O)C(=O)NC1CCC=CCC1 2325762506 XNKAVKJKCLGRDQ-UHFFFAOYSA-N 209.289 1.827 0 50 BDAA CO[C@H](C1CC1)C(F)(F)CN[C@H](C)C(=O)O 2325775719 HKVYDSOJVPCZGH-HTRCEHHLSA-N 237.246 1.109 0 50 BDAA COC(=O)c1cc(C)c(C(=O)O)c(C)c1 1599876 XOCGGTZMYAMKCN-UHFFFAOYSA-N 208.213 1.788 0 50 BDAA Cc1nc[nH]c1C(=O)NCCCn1ccnc1C 635397864 PIHPZXHXYKSKQD-UHFFFAOYSA-N 247.302 1.043 0 50 BDAA CN(C)[C@]1(C(=O)O)COc2ccccc2C1 393350087 IRNVDUHRBLOSGO-LBPRGKRZSA-N 221.256 1.007 0 50 BDAA COC(=O)c1cnc(Cl)c(OC)c1 72265938 XPHMEWSKODAWPT-UHFFFAOYSA-N 201.609 1.530 0 50 BDAA in-vitro Nc1ccnc2[nH]cc(Br)c12 44712607 FLCYLEYQRVGIDA-UHFFFAOYSA-N 212.050 1.908 0 50 BDAA in-vitro COC(=O)C[C@@H]1CC[C@@H]2CNCC[C@H]2C1 1772715755 IRBTUUJBMFJTNG-OUAUKWLOSA-N 211.305 1.575 0 50 BDAA OCC1(CN[C@H]2CCCSC2)CCOCC1 134815683 YBWIZWOHLBJTCN-NSHDSACASA-N 245.388 1.261 0 50 BDAA Cc1nsc(N[C@@H]2C=C[C@H](CO)C2)n1 271338123 MFSOKNMWJRUJGK-JGVFFNPUSA-N 211.290 1.195 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2CCNC[C@@H]2C1 40448611 CQJSNQCNXVJXDM-NXEZZACHSA-N 226.320 1.463 0 50 BDAA in-vitro Cc1cnccc1NCCn1cnnc1 65530968 PBGBJCLVAPIZNI-UHFFFAOYSA-N 203.249 1.094 0 50 BDAA CC[C@@H](C(=O)O)n1ccc(C(F)(F)F)cc1=O 568089378 UNIRZDFAHXXJCC-ZETCQYMHSA-N 249.188 1.903 0 50 BDAA Cc1cncnc1N(C)Cc1cn[nH]c1 1348322625 BZCYZZQXTMYHKX-UHFFFAOYSA-N 203.249 1.145 0 50 BDAA COc1ccc(N2CCN(CC3CC3)CC2)nn1 1857532740 OFWPGUIECBSKID-UHFFFAOYSA-N 248.330 1.017 0 50 BDAA O=C(c1ccnc(Cl)n1)N1CCCC1 723321360 ICJKZZVUUSJOQS-UHFFFAOYSA-N 211.652 1.366 0 50 BDAA CN1C[C@@H](C(=O)N2CCc3ccccc32)CC1=O 12416715 KIKQQTKRQBMOFC-NSHDSACASA-N 244.294 1.054 0 50 BDAA O=C(O)c1ccccc1N1CCCC1=O 4218225 WMLRBQWYIZGVMF-UHFFFAOYSA-N 205.213 1.512 0 50 BDAA in-vitro O=C(CN1CCC[C@@H](F)C1)Nc1ccon1 903004053 YRELILVKSBSZDH-MRVPVSSYSA-N 227.239 1.047 0 50 BDAA NS(=O)(=O)CCCC(F)(F)C(F)(F)F 1857784128 BOOCWNDQGIQNIP-UHFFFAOYSA-N 241.181 1.253 0 50 BDAA COCC[C@H](C)N[C@H]1CCCC[C@H]1C(N)=O 253370303 PAQIWKVEZIUIDW-AXFHLTTASA-N 228.336 1.045 0 50 BDAA CNC(=O)[C@@H](Nc1nc(C)ns1)C(C)C 301760401 FSVIXVXZWYODLP-ZETCQYMHSA-N 228.321 1.029 0 50 BDAA O=C1[C@@H](N2CCCC3(CC3)C2)CCN1C1CC1 336309509 OWGMLQALZKJXQU-LBPRGKRZSA-N 234.343 1.626 0 50 BDAA CN1C(=O)CC(c2ccc([N+](=O)[O-])cc2)CC1=O 117333589 WWOQSQKGPCFMNO-UHFFFAOYSA-N 248.238 1.457 0 50 BDAA Cc1cc(-c2n[nH]c(-n3ccnc3)n2)ccn1 2100544906 AUOOQVZQWIKHBW-UHFFFAOYSA-N 226.243 1.361 0 50 BDAA CN(C)CCCC(=O)c1ccc2c(c1)OCO2 296936 LCVZRRUMVAGXTN-UHFFFAOYSA-N 235.283 1.940 0 50 BDAA biogenic NC(=O)CSc1nc2ccccc2o1 368434 UDENTXNRXWSOHZ-UHFFFAOYSA-N 208.242 1.405 0 50 BDAA O=C1NC[C@@H](COCc2ccccc2)O1 447379 SRLIILIYNJEOSN-JTQLQIEISA-N 207.229 1.312 0 50 BDAA CCOC(=O)CNC(=O)OCc1ccccc1 1613205 HAIHOTOFCDNWDA-UHFFFAOYSA-N 237.255 1.476 0 50 BDAA CC(C)CNC(=O)C(=O)NCc1ccccc1 2494658 BURFKQXYDNTUFW-UHFFFAOYSA-N 234.299 1.075 0 50 BDAA O=C(O)c1ccc(OC[C@@H]2CCCO2)cc1 3286654 NWLNPDFDAPBKDB-NSHDSACASA-N 222.240 1.943 0 50 BDAA CC(=O)[C@H](C(=O)Nc1ccccc1)[C@@H](C)N(C)C 6932155 DIQROJVJEOVKAC-ZWNOBZJWSA-N 248.326 1.780 0 50 BDAA CCN(CCO)C(=O)C[C@@H]1C[C@H]2CC[C@H]1C2 225230721 RYQAXUWLSVYOQA-SRVKXCTJSA-N 225.332 1.654 0 50 BDAA COc1cccc(-c2ccnc3ncnn23)c1 57530913 VMLRJBBLHBFKCW-UHFFFAOYSA-N 226.239 1.800 0 50 BDAA CC[C@H](C)OCc1nc([C@@H]2CCOC2)no1 151793918 OFTCZGWKAKXDNR-DTWKUNHWSA-N 226.276 1.889 0 50 BDAA CCCC[C@H](CC)COC[C@@H](O)CO 33994128 NCZPCONIKBICGS-QWRGUYRKSA-N 204.310 1.573 0 50 BDAA in-vitro Cc1cc2c(SCCC(=O)O)nccn2n1 156923155 SYFPQGMHIYTTEF-UHFFFAOYSA-N 237.284 1.605 0 50 BDAA Cn1ccc(=NC(=O)N2CCC3(CCC3)CC2)[nH]1 376821424 FRCNJQIAZJPPLA-UHFFFAOYSA-N 248.330 1.640 0 50 BDAA O=C1OC[C@@H](c2ccccc2)N1C1CCNCC1 40448221 ONASBZCKEKLGPB-ZDUSSCGKSA-N 246.310 1.932 0 50 BDAA Nc1nc(-c2ccc(Cl)cc2)cc2nncn12 426584035 ODCLDJKVGJTHNO-UHFFFAOYSA-N 245.673 2.027 0 50 BDAA O=C(CCCCO)[C@@]1(O)CC[C@]12CCCCO2 43214716 RIQFWXFIPBYEGK-OLZOCXBDSA-N 242.315 1.182 0 50 BDAA C[C@H](Cc1ccsc1)Nc1nnc(CN)o1 235491053 GJMPNZCRIDPDLO-SSDOTTSWSA-N 238.316 1.633 0 50 BDAA CN(Cc1noc(C2CC2)n1)C(=O)C1CC1 622718917 OSALKZFZZLXEJF-UHFFFAOYSA-N 221.260 1.315 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@H]2CC(=O)C[C@@H]21 202667734 JNEVOEJEWWUZIO-CBAPKCEASA-N 211.261 1.585 0 50 BDAA C[C@H]1[C@H](N)CN1C(=O)OCc1ccccc1 710676211 RWBYPDNMIKUZTG-GXSJLCMTSA-N 220.272 1.355 0 50 BDAA CCC[C@H](C)C(=O)Nc1ncc(C(=O)O)o1 725256332 FHFJTKVVUWSDEX-LURJTMIESA-N 226.232 1.748 0 50 BDAA CCCC[C@@H](NC(=O)CCO)c1cccnc1 670445138 CFQIDHBSPOOMCX-GFCCVEGCSA-N 236.315 1.812 0 50 BDAA COc1ccnc(NC(=O)c2cccc(N)c2)c1 685942453 SXNJSQXYWRPBMX-UHFFFAOYSA-N 243.266 1.925 0 50 BDAA CNC(=O)[C@@H]1CCC[C@@H]1N[C@H]1C=CCCC1 242304960 YTPMHXFZITVUMD-TUAOUCFPSA-N 222.332 1.599 0 50 BDAA CC(C)C[C@H](N)C1(O)CCC2(CC1)OCCO2 958528810 VVCYBZGHZDIWFA-NSHDSACASA-N 243.347 1.408 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@H]2C[C@@H]1C(=O)O2 44139460 GOFMUSYMHNTSDS-JGVFFNPUSA-N 227.260 1.311 0 50 BDAA in-vitro CC(C)NCCCNC(=O)OC(C)(C)C 79016768 SFFZEOKALAZPET-UHFFFAOYSA-N 216.325 1.899 0 50 BDAA in-vitro Cc1n[nH]c2ncc(Br)nc12 95642648 SQSUPLOCAWOOSN-UHFFFAOYSA-N 213.038 1.424 0 50 BDAA in-vitro Nc1nnc([C@@H](N)c2ccccc2)s1 96085743 ODESJYPRWODCFO-ZETCQYMHSA-N 206.274 1.168 0 50 BDAA in-vitro F[C@@H]1CCCN(c2ncnc3[nH]cnc23)C1 408224960 IVTIWAGALCIPRM-SSDOTTSWSA-N 221.239 1.291 0 50 BDAA CCN(C[C@H](C)C(=O)O)C(=O)[C@H]1CC[C@@H](C)O1 222256512 WOKOTZPVFPJFDT-IVZWLZJFSA-N 243.303 1.123 0 50 BDAA C[C@@H]1CCCC[C@@H]1OCC(=O)N1CC[C@H](N)C1 132689914 KYNCUGOBBODYQY-WOPDTQHZSA-N 240.347 1.141 0 50 BDAA Cc1nc(C)c(Cn2nnc(C3CC3)n2)s1 266255443 COOCZEQJFTZMFZ-UHFFFAOYSA-N 235.316 1.672 0 50 BDAA CCCCOC(=O)c1cccc(C(=O)O)n1 5951543 UPXKNDJWVDXVCM-UHFFFAOYSA-N 223.228 1.737 0 50 BDAA CCOc1ccc(NC(=O)/C=C\C(=O)O)cc1 4582716 LMTIUWRMRAZPEN-FPLPWBNLSA-N 235.239 1.665 0 50 BDAA COc1cccc2c1OC[C@@H](C(=O)O)C2 4502690 FTXQMXYVEKCYAO-QMMMGPOBSA-N 208.213 1.331 0 50 BDAA in-vitro Cn1c(=O)c(C(=O)O)cc2ccccc21 12428117 DFNCYDFCUVAFDG-UHFFFAOYSA-N 203.197 1.237 0 50 BDAA in-vitro Cn1cc(Nc2nccc(Cl)n2)cn1 1565504694 XXPJOBYNGGDCHC-UHFFFAOYSA-N 209.640 1.607 0 50 BDAA Cn1cc(-c2ccc3c(c2)NC(=O)NC3)cn1 1240296738 XUUQZQAQXVKBOW-UHFFFAOYSA-N 228.255 1.722 0 50 BDAA c1cc(CN[C@@H]2[C@@H]3CCO[C@@H]3C23CCCC3)n[nH]1 168990648 BBYZZQVNIDVMHI-XQQFMLRXSA-N 247.342 1.847 0 50 BDAA CCOC(=O)[C@@H]1CNC(=O)C[C@H]1c1ccccc1 71774356 MGOQWXRDOPDWTL-NWDGAFQWSA-N 247.294 1.469 0 50 BDAA Cc1n[nH]c(C)c1NC(=O)[C@@H]1[C@@H](C)C1(F)F 335047164 HSBZZZJENDCZCK-FBCQKBJTSA-N 229.230 1.866 0 50 BDAA O=[N+](Nc1cccnc1)c1cccnc1 334160143 XTBHDZFCVIDOLY-UHFFFAOYSA-N 201.209 1.914 0 50 BDAA c1ccc(Cn2nnnc2-c2ccon2)cc1 2325822377 UCRAMNSSXGWWEB-UHFFFAOYSA-N 227.227 1.376 0 50 BDAA CC1(C)[C@@H](C(=O)O)CC[C@]1(C)C(=O)O 80846 LSPHULWDVZXLIL-LHLIQPBNSA-N 200.234 1.598 0 50 BDAA endogenous,in-man O[C@H]1CCCN(Cc2ccc(F)cc2)C1 199547 MMZLQAIKSJRDIW-LBPRGKRZSA-N 209.264 1.782 0 50 BDAA Cc1[nH]cnc1CN1CCCC[C@@H]1CO 216807 LERVZUSDXAZSNS-SNVBAGLBSA-N 209.293 1.065 0 50 BDAA CC(C)O[P@](C)(=O)CN1CCCC1=O 266008 ZARSUUNTMZVYCM-AWEZNQCLSA-N 219.221 1.899 0 50 BDAA Cc1ccc(CN2C(=O)CC[C@H]2C(=O)O)cc1 266799 OJKNXYHTQNXSEG-NSHDSACASA-N 233.267 1.571 0 50 BDAA Cc1nc(=O)c(-c2ccccc2)c(C)n1CCO 294138 DJUWNDMSGRXOAG-UHFFFAOYSA-N 244.294 1.519 0 50 BDAA COC(=O)CC(CC(=O)OC)n1cccc1 1710028 JGFYRXWIVOGTAW-UHFFFAOYSA-N 225.244 1.155 0 50 BDAA CCCn1ncc(Br)c1C(=O)O 2537969 QOCXHKFQTVHNJS-UHFFFAOYSA-N 233.065 1.754 0 50 BDAA CCC[C@@H](C)C(=O)NCCCOCC 2734909 VQEXVUPALKQAOI-SNVBAGLBSA-N 201.310 1.965 0 50 BDAA CCOCCOc1ccccc1C(N)=O 3623372 XBNRCMFFZFCWMH-UHFFFAOYSA-N 209.245 1.201 0 50 BDAA in-man Cc1cccc(NC(=O)NC[C@H]2CCNC2)c1 133704187 AGPZAASKSFRPPC-NSHDSACASA-N 233.315 1.726 0 50 BDAA Cc1cccc(Nc2nncc(O)n2)c1 8913894 HRFYUNMXLXGSEI-UHFFFAOYSA-N 202.217 1.629 0 50 BDAA OCc1cc(-c2cncnc2)ccc1F 67727349 RIVWCKOVZHQHMP-UHFFFAOYSA-N 204.204 1.775 0 50 BDAA Cc1ccc(-c2cnc([C@H]3CNC(=O)C3)[nH]2)cc1 20109950 WXQNULRVPRIQCK-LLVKDONJSA-N 241.294 1.989 0 50 BDAA CC(C)(C)OC[C@@H](N)C(=O)OC(C)(C)C 20805698 BCCSSBZYBJTLHZ-MRVPVSSYSA-N 217.309 1.471 0 50 BDAA in-vitro COc1ccccc1CCCN[C@H]1CCCNC1 67676400 NBWDORVJUMADHK-AWEZNQCLSA-N 248.370 1.969 0 50 BDAA CNc1nncc(-c2ccc(OC)cc2)n1 12480577 XRQUIRVYMWZUFS-UHFFFAOYSA-N 216.244 1.589 0 50 BDAA Cc1nn(C)cc1NC(=O)CCc1ccncc1 172855845 LRPJBYBGPPEOCM-UHFFFAOYSA-N 244.298 1.695 0 50 BDAA C=Cc1ccc(C(=O)NCCC(=O)O)cc1 231458191 GDWUWFVCMCROJE-UHFFFAOYSA-N 219.240 1.534 0 50 BDAA CC(C)Oc1ccc(/C=C2/NC(=O)NC2=O)cc1 72106 YRSHNAVIZHLHMV-YRNVUSSQSA-N 246.266 1.654 0 50 BDAA CCOC(=O)c1coc2ccccc2c1=O 39255569 CFIKEPHTXCZYMW-UHFFFAOYSA-N 218.208 1.970 0 50 BDAA Cc1nn(CCO)c2c1[C@@H]1[C@H](C2)C1(C)C 1513649 ZONATEUBOAGVSK-KWQFWETISA-N 206.289 1.480 0 50 BDAA biogenic CC[C@H](NC(=O)OC(C)(C)C)C(=O)OC 34153154 RFNZPQBRSIZDHQ-ZETCQYMHSA-N 217.265 1.463 0 50 BDAA CCSCCn1cnc2cnccc2c1=O 126431899 NXMSJQVZBVOLFB-UHFFFAOYSA-N 235.312 1.545 0 50 BDAA O=C1Nc2ccccc2[C@@]2(CCNC2)O1 259520028 SRKAUMHSHUAHGY-NSHDSACASA-N 204.229 1.437 0 50 BDAA C[C@@H](NC(=O)c1cccn1C)C(C)(F)F 335471694 ZBKSDSFAEILUIM-SSDOTTSWSA-N 216.231 1.799 0 50 BDAA CN(C)/C=C/S(=O)(=O)Cc1ccccc1 71786988 HKPWBWDXXXTDQB-CMDGGOBGSA-N 225.313 1.634 0 50 BDAA O[C@@H](c1ncccc1F)C1CCOCC1 131167851 MIIQBLKZSSDULZ-LLVKDONJSA-N 211.236 1.681 0 50 BDAA CN(C)C(=O)c1ccc(N)cc1C(F)(F)F 226121849 WSGKWCSSTYRPIE-UHFFFAOYSA-N 232.205 1.989 0 50 BDAA Cc1nc(NCc2cc(C)oc2C)n(C)n1 162462825 YDBNPNPTMQDGTL-UHFFFAOYSA-N 220.276 1.945 0 50 BDAA CCc1occc1C(=O)N[C@](C)(CC)C(=O)O 234174866 QWPSGWZGFMARIE-GFCCVEGCSA-N 239.271 1.825 0 50 BDAA COC[C@@H]1CCCN1CCn1cc(Cl)cn1 244874883 XIXXGQNFUYCBCY-NSHDSACASA-N 243.738 1.647 0 50 BDAA Fc1cnc(NCc2cc3n(n2)CCCO3)nc1 624361902 AJLGQCZYLGNLCA-UHFFFAOYSA-N 249.249 1.207 0 50 BDAA CC1(C)C[C@@H](N)CN(C(=O)OC(C)(C)C)C1 257961529 GXWAYKXSPPNTQV-SECBINFHSA-N 228.336 1.981 0 50 BDAA CC[C@@H]1C[C@@H](C)CN1C(=O)[C@H]1CSC(=O)N1 257365160 MBCRBDMTHNKGAA-IWSPIJDZSA-N 242.344 1.458 0 50 BDAA CC(C)C[C@H](CO)N(C)C(=O)c1cc[nH]c1 184546806 SOLSAQRGQSTXHW-LLVKDONJSA-N 224.304 1.494 0 50 BDAA CCOC(=O)c1cc2c(nc1Cl)CCOC2 261300691 ZATBMPKMZOGUED-UHFFFAOYSA-N 241.674 1.984 0 50 BDAA CN(CC1CC1)c1cc(-n2cccn2)nc(N)n1 268342934 CNINKMUOVCEERU-UHFFFAOYSA-N 244.302 1.091 0 50 BDAA C[C@H]1CO[C@H](C)CN1C[C@@H]1CCCCO1 225219887 USXZGNLJLFECDB-TUAOUCFPSA-N 213.321 1.665 0 50 BDAA Cc1ccc2n[nH]cc2c1[C@@H]1CC[C@H](N)CN1 757209916 GQLVZCFAUGOOJK-CABZTGNLSA-N 230.315 1.623 0 50 BDAA CC(C)(C)OC(=O)N1CCCO[C@H](C(=O)O)C1 42684288 YGITYLFOIAYYJU-QMMMGPOBSA-N 245.275 1.097 0 50 BDAA in-vitro C=CC(=O)N1CC[C@@H](O)C12CCCCC2 1776004408 KHRROZAVLVJKLL-SNVBAGLBSA-N 209.289 1.469 0 50 BDAA COc1ccc2c(c1)CC[C@@H](C(=O)O)C2 57938340 DSVHLKAPYHAYFF-SNVBAGLBSA-N 206.241 1.885 0 50 BDAA in-vitro CC(C)(O)CCNC(=O)C1(c2ccccc2)CC1 170083981 DOPQSIMMQQNFHP-UHFFFAOYSA-N 247.338 1.995 0 50 BDAA Cc1nc(COC(=O)c2csc(C)n2)no1 170621726 SAOMNVPEXCNSGB-UHFFFAOYSA-N 239.256 1.500 0 50 BDAA C[C@H](C(N)=O)N1CC[C@@H](c2ccccc2)C1 224283367 XMHIECMZJPJPCQ-ZYHUDNBSSA-N 218.300 1.350 0 50 BDAA NS(=O)(=O)c1ccccc1OC(F)(F)F 2379362 HIFGQHGWMTZMOH-UHFFFAOYSA-N 241.190 1.233 0 50 BDAA in-vitro O=C(c1c(O)cccc1F)N1CCCO1 120751685 SEHLKAPGKWPLTP-UHFFFAOYSA-N 211.192 1.309 0 50 BDAA CCCNC(=O)[C@H](C)Oc1ccccc1OC 8041754 NUEMBBSMHBBEBL-JTQLQIEISA-N 237.299 1.989 0 50 BDAA C[C@@H]1CN(C)c2ccccc2N(C(=O)CN)C1 237499816 RDLLMTDVQMOOKW-SNVBAGLBSA-N 233.315 1.064 0 50 BDAA CC(=O)c1cc(CN2CCOCC2)cs1 15079905 NIWODBPZPSZMLJ-UHFFFAOYSA-N 225.313 1.783 0 50 BDAA in-vitro CC1(C)CC[C@@H](N2CCN(c3nc[nH]n3)CC2)C1 1857698231 YSKOEHHMXNZBKF-LLVKDONJSA-N 249.362 1.505 0 50 BDAA O=C1C[C@H]2CN(CCCc3ccccc3)C[C@H]2N1 1857728338 XJQPDNPNJFWSKJ-UONOGXRCSA-N 244.338 1.440 0 50 BDAA CS(=O)(=O)N1C[C@H]2C3CCC(CC3)[C@@H]2C1 383798180 XYMWPOCGPWWAOC-TVUZUIDESA-N 229.345 1.314 0 50 BDAA CCCCOc1ccc(C2=NCCN2)c(O)c1 5420516 WTPZCRZTTIAGBH-UHFFFAOYSA-N 234.299 1.921 0 50 BDAA O[C@]12CCCC[C@@H]1O[C@@]1(O)CCCC[C@H]1O2 12359370 OLLWHBLCQGPTMZ-USZNOCQGSA-N 228.288 1.296 0 50 BDAA Nn1c(S)nnc1-c1cc(F)ccc1F 15086128 TWSPAUYSSPCSGY-UHFFFAOYSA-N 228.227 1.226 0 50 BDAA CNS(=O)(=O)Cc1c(F)cccc1Cl 16578900 UFMJJLPIWWAEHG-UHFFFAOYSA-N 237.683 1.528 0 50 BDAA C[C@@H](N[C@@H]1CC(=O)N(C)C1=O)c1ccccc1 19881561 OTIMFDDQWBRHNR-MWLCHTKSSA-N 232.283 1.095 0 50 BDAA COc1c(N)cc(Br)cc1C(=O)O 169801051 FSUWFQHUJOPMDR-UHFFFAOYSA-N 246.060 1.738 0 50 BDAA CC(C)(C)C(=O)Nc1ccncc1C(=O)O 161889 UHGXHDOYHCDENE-UHFFFAOYSA-N 222.244 1.764 0 50 BDAA in-vitro O[C@@H]1C=CO[C@@H]2CO[C@H](c3ccccc3)O[C@@H]12 3956736 XMDUTBYCCVWPLD-NDBYEHHHSA-N 234.251 1.374 0 50 BDAA in-vitro CCOC(=O)c1cnc(C(F)(F)F)nc1 19615713 LRUCUGOOQHJEQP-UHFFFAOYSA-N 220.150 1.672 0 50 BDAA in-vitro CC(C)(C)OC(=O)N[C@@H]1CC[C@H](O)C1 21303314 SBUKINULYZANSP-SFYZADRCSA-N 201.266 1.425 0 50 BDAA in-vitro CC(C)Oc1ccc(C(=O)N2CCOCC2)cc1 6743390 ZLNSUPUHQOPZLH-UHFFFAOYSA-N 249.310 1.946 0 50 BDAA c1cc2c(cc1CN1CCSCC1)OCO2 237039 HVXLHDBCCZWUIB-UHFFFAOYSA-N 237.324 1.964 0 50 BDAA CCCn1cnnc1CN[C@@H]1CCSC1 65398830 XJEMZQSVURCLPY-SECBINFHSA-N 226.349 1.283 0 50 BDAA Cc1n[nH]c(C)c1CCCN[C@@H]1CCCNC1 67541348 IYBKZBXAYFWAMD-GFCCVEGCSA-N 236.363 1.301 0 50 BDAA N[C@@H](CC(=O)O)c1cccc(Br)c1 170060 RLYAXKJHJUXZOT-QMMMGPOBSA-N 244.088 1.924 0 50 BDAA biogenic,in-vitro Cc1ccc(NC(=O)N2CCOCC2)cc1 291246 SZSAAHFMPUDLMZ-UHFFFAOYSA-N 220.272 1.859 0 50 BDAA CCOC(=O)[C@H]1CCN(C)c2ccccc2C1=O 401341 FVQGLBINDBXHNI-NSHDSACASA-N 247.294 1.889 0 50 BDAA Cc1cc(C)cc(C(=O)Nn2cnnc2)c1 496662 RPRUSCFEOISYNL-UHFFFAOYSA-N 216.244 1.279 0 50 BDAA CCCCC(=O)Nc1nnn(CCC)n1 2837621 IGNNPMJBONUUKP-UHFFFAOYSA-N 211.269 1.212 0 50 BDAA CCOc1ccc(NC(=O)[C@@H]2CCC(=O)N2)cc1 6658232 XRUMALMGUZSKDY-NSHDSACASA-N 248.282 1.302 0 50 BDAA CCS(=O)(=O)N(C)c1ccc(C(=O)O)cc1 6697643 BPMWPANTEVODDT-UHFFFAOYSA-N 243.284 1.171 0 50 BDAA Nc1nnc(Cc2ccc(Cl)cc2)o1 8655121 CSYAPQQQRVPGKN-UHFFFAOYSA-N 209.636 1.896 0 50 BDAA in-vitro Cc1cc(N2CCCOCC2)nc(C)n1 343989925 UTLDXWYIOQPPNT-UHFFFAOYSA-N 207.277 1.320 0 50 BDAA Cc1nc(N2CC[C@H](N)C2)c2ccsc2n1 55281012 FKQNIEBSJZDELG-QMMMGPOBSA-N 234.328 1.537 0 50 BDAA CSC1(c2nc(C[S@](C)=O)no2)CCC1 346586309 UOMIVMQPUINFAP-HNNXBMFYSA-N 246.357 1.690 0 50 BDAA CCOc1ccc([C@@H](COC)NC(N)=O)cc1 252509225 YGOMJKCBKANBME-LLVKDONJSA-N 238.287 1.441 0 50 BDAA Nc1nc(OCc2ccccc2)c2nc[nH]c2n1 5425464 KRWMERLEINMZFT-UHFFFAOYSA-N 241.254 1.514 0 50 BDAA biogenic,investigational COc1cc(OC)cc([C@@H](O)CNC(C)C)c1 12336853 AOFVOHIPSQYJEE-ZDUSSCGKSA-N 239.315 1.735 0 50 BDAA CC1=NN(Cc2c(C(=O)O)noc2C)CC1 34925974 ZDJSHWWUJHJKLZ-UHFFFAOYSA-N 223.232 1.263 0 50 BDAA Cc1cc(CNC(=O)NC2C[C@@H]3C[C@H]3C2)ccn1 333725502 KHUQAVOALRZZQE-RYUDHWBXSA-N 245.326 1.988 0 50 BDAA CC(C)[C@]1(C)C[C@@H]1N=c1nc2[nH][nH]cc-2c(O)n1 334120105 KOXQQOCQJPCCQT-UFBFGSQYSA-N 247.302 1.279 0 50 BDAA CN(CC(F)F)C(=O)[C@]1(C)CCCOC1 334740784 XNZXXTIBQABHNK-SNVBAGLBSA-N 221.247 1.527 0 50 BDAA Cn1ccc(CN2CCO[C@H](CF)C2)c1 334859906 OTKNQECPSOHSEA-LLVKDONJSA-N 212.268 1.195 0 50 BDAA C[C@@H]1CSCCN1C(=O)[C@@H]1CC1(F)F 336205183 KNLOYHITRGKBLZ-RQJHMYQMSA-N 221.272 1.606 0 50 BDAA O=C(O)c1ccc(C(=O)N2C[C@H]3C[C@H]3C2)cc1 380397446 CCELYSRFRACBLC-PHIMTYICSA-N 231.251 1.477 0 50 BDAA CC(C)(C)OC(=O)N[C@@H]1CCCN(CCF)C1 223251949 PVBKOPJMQLVSIE-SNVBAGLBSA-N 246.326 1.945 0 50 BDAA CC(C)Cc1noc(CN(C)c2ncccn2)n1 91289470 FMRXFURZISRXQX-UHFFFAOYSA-N 247.302 1.695 0 50 BDAA O[C@H]1CCN(Cc2cncn2C2CCCCC2)C1 244774009 PMKURNMEIBWRAG-AWEZNQCLSA-N 249.358 1.955 0 50 BDAA O=C(NCc1cn[nH]c1)Nc1ccccn1 183626143 QDCCHMYRPNSGEV-UHFFFAOYSA-N 217.232 1.126 0 50 BDAA COC(=O)CC1CCN(CC(F)(F)F)CC1 260396254 DCLZRICNDCZHST-UHFFFAOYSA-N 239.237 1.824 0 50 BDAA CC(=O)SC1CN(C(=O)OC(C)(C)C)C1 115885371 NCTWTOSRADIIRF-UHFFFAOYSA-N 231.317 1.885 0 50 BDAA in-vitro CN(CCCC(=O)O)C(=O)C1[C@@H]2CCC[C@@H]12 164420225 BGHBDYSHFUAKMT-RKDXNWHRSA-N 225.288 1.356 0 50 BDAA C=CC(=O)N[C@H](C)CCc1nccs1 1775999175 OWTUSNYGOHOCAS-MRVPVSSYSA-N 210.302 1.766 0 50 BDAA COC(=O)C1CN(Cc2ccccc2)C1 59703323 PUWRHWYGXKWOOK-UHFFFAOYSA-N 205.257 1.291 0 50 BDAA in-vitro COC(=O)Cc1cccc(Br)n1 91241702 KSTQSTLAWKUGMF-UHFFFAOYSA-N 230.061 1.560 0 50 BDAA in-vitro CO[C@H](C)CS(=O)(=O)N[C@@H]1C=CCCC1 170620361 QFIXABJEYPBQRX-NXEZZACHSA-N 233.333 1.049 0 50 BDAA CC1=CCC[C@H](C)[C@H]1CN1CC[C@@H](C(N)=O)C1 221927977 AKFNKWQXZYQMNV-XQQFMLRXSA-N 236.359 1.786 0 50 BDAA CSC[C@H](C)C(=O)Nc1[nH]nnc1C 585131390 UIQWABMHALZRPE-YFKPBYRVSA-N 214.294 1.051 0 50 BDAA Cc1ccc(CSC[C@@H](O)CO)cc1 86660025 IOEHSUVHXIRZBD-NSHDSACASA-N 212.314 1.581 0 50 BDAA CCOc1ccnc(NC(=O)[C@H]2CCOC2)c1 1857710137 JCADRBVOQXEBQL-VIFPVBQESA-N 236.271 1.455 0 50 BDAA O=c1[nH]c2cnccc2n1Cc1ccccc1 290016 UGUBTPDUZBYMOL-UHFFFAOYSA-N 225.251 1.773 0 50 BDAA in-vitro COc1ccc(Br)c(C=O)c1O 332564 JUPJZUTYDWXZAQ-UHFFFAOYSA-N 231.045 1.976 0 50 BDAA in-vitro CC(C)=CCN(CCO)Cc1cnc(C)[nH]1 1704333192 XYIXYLBVUQHICL-UHFFFAOYSA-N 223.320 1.479 0 50 BDAA C[C@@H]1CCCN1c1ncnc2[nH]ccc12 117812543 PFKOCKCPPMZYIV-MRVPVSSYSA-N 202.261 1.947 0 50 BDAA Cc1cc(NCCN)c2ccccc2n1 4129629 JDSBUPUXYPOCOV-UHFFFAOYSA-N 201.273 1.914 0 50 BDAA in-vitro COc1cccc(C(=O)N[C@@H]2COCC2(C)C)c1 334767675 XMUCOEMUEYPFNT-GFCCVEGCSA-N 249.310 1.850 0 50 BDAA O=C(O)CN1CCO[C@H](Cc2ccccc2)C1 257329300 XJGYHXUKSXKYFJ-GFCCVEGCSA-N 235.283 1.015 0 50 BDAA C[C@@H]1CNC[C@@H]1NC(=O)OC(C)(C)C 23508771 BKITXDSDJGOXPN-SFYZADRCSA-N 200.282 1.119 0 50 BDAA in-vitro CCc1cn(C[C@H]2CCCS(=O)(=O)C2)cn1 1614959864 GIHCAFICMDTIEA-SNVBAGLBSA-N 242.344 1.270 0 50 BDAA C[C@H](C(=O)N1CCN(CCF)CC1)C1CC1 1615586099 IRTASNZMOLEVNW-JTQLQIEISA-N 228.311 1.146 0 50 BDAA Cc1ccc(C(=O)N2CCC[C@@H](C(=O)O)C2)cc1 11891276 BRVBACYZMACJFP-GFCCVEGCSA-N 247.294 1.932 0 50 BDAA CN1CCC[C@@](CO)(Cc2ccccc2)C1 12057372 GTYSNOQUAYECTF-CQSZACIVSA-N 219.328 1.933 0 50 BDAA Cc1nnc(NC(=O)c2c(C)noc2C)s1 13330523 UGHSQGYFNHFTMH-UHFFFAOYSA-N 238.272 1.704 0 50 BDAA CNCc1ccc(Br)cn1 12370890 DCQLMECRAAGXSD-UHFFFAOYSA-N 201.067 1.564 0 50 BDAA in-vitro Nc1ncccc1-c1ccc2c(c1)NC(=O)NC2 1243475529 KPNLCBWCLXXLDH-UHFFFAOYSA-N 240.266 1.966 0 50 BDAA Cc1cnn([C@@](C)(C[C@H]2CCOC2)C(=O)O)c1 1776006951 AXEKPSKKHAPYEV-PWSUYJOCSA-N 238.287 1.418 0 50 BDAA Cc1noc(CN(C)[C@H](C)c2cccnc2)n1 162472059 RUPSXHQLRDYAMK-SECBINFHSA-N 232.287 1.966 0 50 BDAA COC[C@H](C)C(=O)Nc1cc(C(=O)O)ccn1 659768262 VLUKHKFKLFKLMW-ZETCQYMHSA-N 238.243 1.001 0 50 BDAA CN(C)[C@@H]1CCCN(CCc2cnccn2)C1 639472297 KTMCHCDZWMRYRJ-CYBMUJFWSA-N 234.347 1.045 0 50 BDAA CCn1cnnc1CN(C)CC[C@@H]1CC1(F)F 670441970 QWCNDGISLHAZAI-SECBINFHSA-N 244.289 1.775 0 50 BDAA COC[C@@H](C)N1CCC[C@H](c2ccn(C)n2)C1 932132363 JUOUKIRCTNUHST-NEPJUHHUSA-N 237.347 1.634 0 50 BDAA Cc1c(C=O)c2ccccc2n1CC(N)=O 37783 YPMNUMFCLRBFHC-UHFFFAOYSA-N 216.240 1.248 0 50 BDAA in-vitro O=C1CSCC(=O)N1c1ccccc1Cl 100865 JKQXJHJRESFWSZ-UHFFFAOYSA-N 241.699 1.946 0 50 BDAA Cc1ccc(Nc2cc(=O)n(C)c(=O)[nH]2)cc1 267689 IJQPBDRRFVKKDW-UHFFFAOYSA-N 231.255 1.126 0 50 BDAA COc1cc(C(=O)O)cc(Br)c1O 1651942 FGOVBTMEPVEFCJ-UHFFFAOYSA-N 247.044 1.862 0 50 BDAA CCOC(=O)c1c(O)cccc1OCC 2526508 RWBODKGPEZVFRX-UHFFFAOYSA-N 210.229 1.968 0 50 BDAA CON(CCC(=O)O)C(=O)OC(C)(C)C 2526762 UIRKPSPBQPPPFX-UHFFFAOYSA-N 219.237 1.260 0 50 BDAA N=c1ccc(-c2cnc3cnccn23)c[nH]1 2356151570 NWUHZKZDNZNSNV-UHFFFAOYSA-N 211.228 1.204 0 50 BDAA O=C(O)c1ccc(Cn2cncn2)cc1 4277406 DJXUEFGFCMIONN-UHFFFAOYSA-N 203.201 1.025 0 50 BDAA CN1N=C2c3ccccc3C[C@H]2CC1=O 4795584 MOIXSXYCDMIXJG-VIFPVBQESA-N 200.241 1.425 0 50 BDAA Cc1cnc(N2CCC[C@H](C)[C@H]2CN)nc1 227201404 OHUUCJYIYOKRSW-WDEREUQCSA-N 220.320 1.349 0 50 BDAA CC1(C)C(c2ccccn2)=[N+]([O-])C(C)(C)N1[O] 100463087 AGVUVVOUBVDNRG-UHFFFAOYSA-N 234.279 1.557 0 50 BDAA COC(=O)c1ccc2cccc(O)c2n1 22011178 DTYHRSIQPYNEJX-UHFFFAOYSA-N 203.197 1.727 0 50 BDAA CCC(CC)[C@H](O)CNc1ncc(C)cn1 230143638 ZRGMMYMGQVURAD-LLVKDONJSA-N 223.320 1.994 0 50 BDAA COC(=O)c1cc(F)c(OC)nc1Cl 32911335 KGWMUWXJNVKKCF-UHFFFAOYSA-N 219.599 1.669 0 50 BDAA in-vitro CCC[C@@H]1N=C(O)N([C@H]2CSC[C@@H]2C)C1=O 328595576 YPMURCOGPVQBME-CIUDSAMLSA-N 242.344 1.663 0 50 BDAA CC(C)(C)SCCNC(=O)[C@H]1C[C@H]1C(=O)O 4109899 NDKBLRFRBGWKTG-JGVFFNPUSA-N 245.344 1.355 0 50 BDAA CCCn1c(=N)n(CC(C)=O)c2ccccc21 32600491 SPZPFODBAQEKEM-UHFFFAOYSA-N 231.299 1.921 0 50 BDAA NC1CCC(NC[C@H]2CCCSC2)CC1 261530800 DDFFXELIGCMQLN-VOMCLLRMSA-N 228.405 1.989 0 50 BDAA CC(C)(C)C(=O)N[C@@H]1COc2ccccc2C1=O 129019863 SHVPKHXNVDOZQD-SNVBAGLBSA-N 247.294 1.793 0 50 BDAA O=S(=O)(CC1CC1)N1CCC[C@H]2CCC[C@H]21 334625611 FHJVNSMZYCYTOW-VXGBXAGGSA-N 243.372 1.991 0 50 BDAA CC(C)(C)OC(=O)N[C@H]1CCCN(CCF)C1 223251994 PVBKOPJMQLVSIE-JTQLQIEISA-N 246.326 1.945 0 50 BDAA c1cnc(OC2C[C@@H]3CC[C@H](C2)N3)cn1 230148366 CBSUITAIESCSRY-ULKQDVFKSA-N 205.261 1.138 0 50 BDAA C[C@@H]1CCC[C@@H](C)N(C(=O)[C@H]2COCCO2)C1 247310225 HKOBVPPCBRPDFK-IJLUTSLNSA-N 241.331 1.439 0 50 BDAA CCN1CC[C@H](N(C)C(=O)NC2CC2)[C@@H](C)C1 245498764 WWCIIVSDMPWKPD-JQWIXIFHSA-N 239.363 1.521 0 50 BDAA C[C@@H](C(=O)O)N1CCO[C@H](c2ccccc2)C1 299752426 UCNBTPSLAGYJSG-JQWIXIFHSA-N 235.283 1.533 0 50 BDAA COCCCn1cnc2c(OC)cccc2c1=O 584899135 HJEHQVICIWRWLD-UHFFFAOYSA-N 248.282 1.442 0 50 BDAA C=CC(=O)Nc1cccc2c1N(C)CCO2 1775999871 YQZREQZTJRSEKX-UHFFFAOYSA-N 218.256 1.640 0 50 BDAA CC(C)(C)OC(=O)N[C@H]1CCNCC12CC2 82359804 WQGYWNKRILAFJG-VIFPVBQESA-N 226.320 1.653 0 50 BDAA in-vitro NC[C@@H]1CCC(=O)N(Cc2ccccc2)C1 84486473 FEFJBHGNEBOGRH-LBPRGKRZSA-N 218.300 1.384 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CC[C@@H](N)C(F)(F)C1 85210356 APZOOTJWPGQYSZ-SSDOTTSWSA-N 236.262 1.590 0 50 BDAA in-vitro CC(=O)N(C)CCc1noc(C2CCCC2)n1 273803027 JHJZTMCCMXOQHZ-UHFFFAOYSA-N 237.303 1.748 0 50 BDAA C=CC(=O)NC[C@H](c1ccco1)N(CC)CC 585079653 KTPWXIOIRRYENQ-LLVKDONJSA-N 236.315 1.965 0 50 BDAA CO[C@](C)(C1CC1)[C@H](C)N=c1nc(C)[nH]s1 408521367 QXCGNNDMKKDRHJ-CPCISQLKSA-N 241.360 1.884 0 50 BDAA COc1cccc(CN(C)C(=O)[C@H]2C[C@H]2C)n1 189266921 BYOHCAIWMAUTJL-KOLCDFICSA-N 234.299 1.705 0 50 BDAA CCC[C@]1(C)C(=O)NCCN1C(=O)c1ccc[nH]1 189803444 FKYCGBMUXWRBGL-CYBMUJFWSA-N 249.314 1.146 0 50 BDAA c1cc(C2CN(CCn3ccnc3)C2)ccn1 1529145533 BXDRURHJVYQHKE-UHFFFAOYSA-N 228.299 1.378 0 50 BDAA Cn1ccnc1[C@@H](O)c1ccc(N)cc1 4343104 LRLMBYIRRCQVAM-JTQLQIEISA-N 203.245 1.084 0 50 BDAA in-vitro NC(=O)N1CCC[C@@H]1Cc1ccc(F)cc1 336490970 ZLFWPTUIMNUMPA-LLVKDONJSA-N 222.263 1.911 0 50 BDAA O[C@H]1CN(CC2CCC2)C[C@H]1Cc1ccncc1 1704342289 LJDFKELKJMUXPX-CABCVRRESA-N 246.354 1.717 0 50 BDAA Cc1ccc(-c2[nH][nH]c(=O)c2CCN)cc1 12404722 UBFQKINKAGXTSW-UHFFFAOYSA-N 217.272 1.180 0 50 BDAA in-vitro CCCN(CC(=O)O)C(=O)[C@H]1C[C@@H]1C1CC1 133717253 SCOOWJIBCHYZHL-ZJUUUORDSA-N 225.288 1.356 0 50 BDAA COc1ncc(-c2cnn3c2CCCC3)cn1 1118912853 AODIUMLLDMBIEJ-UHFFFAOYSA-N 230.271 1.685 0 50 BDAA OC[C@H]1OCCN[C@@H]1c1ccccc1Cl 1800410571 VUVIOPAYDBTZJS-GHMZBOCLSA-N 227.691 1.362 0 50 BDAA CCc1ccnc(C(=O)NCc2cnoc2C)c1 1616032990 XSHXIZNBCATMTG-UHFFFAOYSA-N 245.282 1.870 0 50 BDAA O=C(c1ccoc1)N1CCC[C@H](O)CC1 378700980 JOQNIZFNJQBXMH-JTQLQIEISA-N 209.245 1.267 0 50 BDAA Cc1cn2cc(CCC(=O)O)nc2s1 35270218 YTWBWEHALFLJQN-UHFFFAOYSA-N 210.258 1.721 0 50 BDAA in-vitro CCC[C@]1(c2ccccc2)CNC(=O)N1 5714453 SZSPVUFMLKWQPG-GFCCVEGCSA-N 204.273 1.995 0 50 BDAA COC(=O)c1ccc(CN2CCC[C@@H](O)C2)cc1 16662671 SEBUMBSDMFVPMT-CYBMUJFWSA-N 249.310 1.430 0 50 BDAA Cc1ccc(C[C@H]2SC(=N)NC2=O)cc1 18209167 CPZYOLSNGXJSQL-SECBINFHSA-N 220.297 1.704 0 50 BDAA C[C@@H](CC(F)(F)F)NCc1csnn1 231901536 SYPLBBKKLPVGLU-YFKPBYRVSA-N 225.239 1.969 0 50 BDAA C[C@H](CN(C)c1ncccc1F)C(=O)O 263543628 FKFMOIDKMCWNQW-SSDOTTSWSA-N 212.224 1.378 0 50 BDAA C[C@@H]1CCC[C@@H](C)C1N(C)C(=O)CCN 195542392 DKWPBPXIQQVNGH-NXEZZACHSA-N 212.337 1.618 0 50 BDAA COc1ccc2c(c1Cl)NC(=O)C2=O 113547150 FZVOCQKWNYIRHN-UHFFFAOYSA-N 211.604 1.483 0 50 BDAA O=C(NCc1ccc(F)cc1)c1cnccn1 418326 QGJBSTLGTXEAKD-UHFFFAOYSA-N 231.230 1.546 0 50 BDAA CNC(=S)Nc1cccc(C(=O)O)c1 469678 ODHWMFCPGPDGOA-UHFFFAOYSA-N 210.258 1.301 0 50 BDAA COC(=O)c1ccncc1Br 2510630 FASOJOLGUAUEPU-UHFFFAOYSA-N 216.034 1.631 0 50 BDAA Cc1ccn([C@H](C)c2nnc(S)o2)n1 2537802 RQBQRWNNGGFVAG-ZCFIWIBFSA-N 210.262 1.473 0 50 BDAA COc1ncccc1-c1cnc2cnccn12 2356152674 VHRPNDYZDCNQRU-UHFFFAOYSA-N 226.239 1.800 0 50 BDAA CC[C@@H](CO)NCc1cccc(OC)c1OC 3882501 PVKSSRFGEOCRJZ-NSHDSACASA-N 239.315 1.564 0 50 BDAA Cc1ccc2oc(=O)n(CCCC(=O)O)c2c1 6679779 DMCYPLWZIAPHLA-UHFFFAOYSA-N 235.239 1.768 0 50 BDAA O=C(O)CCC(=O)Nc1ccc2c(c1)CCC2 6725488 XHCKXCXPITWYAM-UHFFFAOYSA-N 233.267 1.979 0 50 BDAA Cc1cccc(CC(=O)NC2CCN(C)CC2)c1 6732058 OFYIXIRAHGVAGQ-UHFFFAOYSA-N 246.354 1.748 0 50 BDAA COc1cccc(CN2C[C@H](C(=O)O)CC2=O)c1 8016235 JFCMWRAGMBVEOV-SNVBAGLBSA-N 249.266 1.128 0 50 BDAA O=S1(=O)C=C[C@H](Nc2ccccc2F)C1 8064205 PDBABGOPSSMILW-QMMMGPOBSA-N 227.260 1.548 0 50 BDAA CCOC(=O)[C@@H]1C(=O)[C@@]2(C)C=C[C@H]1C2(C)C 101093545 OTHDSHPQGPLGIV-VYUIOLGVSA-N 222.284 1.967 0 50 BDAA CN1CCC(NCC[C@H]2CCCN2C)CC1 182771 RGWCSHVMKHVOCE-CYBMUJFWSA-N 225.380 1.155 0 50 BDAA Cc1cc(NC(=O)c2ccn(C(F)F)n2)no1 2777532 HXHGWHOLYNMJJI-UHFFFAOYSA-N 242.185 1.827 0 50 BDAA COC(=O)c1ccc(-n2cnc(C)n2)cc1 71257126 OQYSSVQLDFISDG-UHFFFAOYSA-N 217.228 1.362 0 50 BDAA COc1ncc(C=O)cc1Br 39219507 VLMXWVKBXMBEQR-UHFFFAOYSA-N 216.034 1.665 0 50 BDAA Cc1ccnc(OCC(=O)Nc2cccnc2)n1 72437291 PYLHZVSSJBRXAQ-UHFFFAOYSA-N 244.254 1.198 0 50 BDAA CCc1cnccc1C(=O)N1CCOCC[C@@H]1C 363837232 WEOCYRQREHNTMC-NSHDSACASA-N 248.326 1.895 0 50 BDAA Oc1n[nH]c(CN(C2CCC2)C2CCC2)n1 330241831 JDSMMEFULIJRQO-UHFFFAOYSA-N 222.292 1.417 0 50 BDAA c1coc(CNCCN2CCCCC2)c1 32919233 LXYJWYBKBPPUGF-UHFFFAOYSA-N 208.305 1.855 0 50 BDAA Cc1ocnc1C(=O)N[C@@H]1CC[C@H](F)C1 334988101 HWHIZDASFBTPRR-JGVFFNPUSA-N 212.224 1.603 0 50 BDAA O=C([C@@H]1[C@H]2CCCC[C@H]21)N1CCOCC1 245494756 OCAJSSPRIDSZBO-URLYPYJESA-N 209.289 1.281 0 50 BDAA Cc1cc(-n2cnnc2)ncc1-c1cncnc1 426574797 DZZNLYTXSFRLAR-UHFFFAOYSA-N 238.254 1.428 0 50 BDAA CN(C)c1ccc(-c2cccc(C(N)=O)n2)cn1 426431672 AVQIJLCEQAAHIU-UHFFFAOYSA-N 242.282 1.309 0 50 BDAA O=C(O)c1cc2nc(Cl)nc(Cl)c2[nH]1 221512466 KDGOTZJTOUBOKU-UHFFFAOYSA-N 232.026 1.963 0 50 BDAA COC(=O)[C@H]1CN(C)CC=C1c1ccccc1 95918262 MSFKXRUBTLYUEN-ZDUSSCGKSA-N 231.295 1.805 0 50 BDAA Cc1[nH]ccc1C(=O)N1CCC[C@@H](C)[C@H]1CN 237523620 CNPYCQVNYIKWNX-BXKDBHETSA-N 235.331 1.523 0 50 BDAA C[C@@H]1[C@@H](N2C[C@H](C(=O)O)CC2=O)CCC[C@H]1C 238850886 DFUFTEQOJINPSJ-YTWAJWBKSA-N 239.315 1.744 0 50 BDAA CCN(CC)c1nc(N)cc(-c2cc(C)[nH]n2)n1 534673138 VMIYHMYSQYXBPF-UHFFFAOYSA-N 246.318 1.604 0 50 BDAA COCC(C)(C)Cn1cnc2cccnc2c1=O 584890823 XJVBKSPCRVHTMF-UHFFFAOYSA-N 247.298 1.464 0 50 BDAA C[C@@H]1C(=O)NCCN1C(=O)OCc1ccccc1 74756003 QGOPZRYPDFSHOY-SNVBAGLBSA-N 248.282 1.144 0 50 BDAA in-vitro COC(=O)C1(C)CN(C(=O)OC(C)(C)C)C1 95629965 PRWCITKRUVKOEQ-UHFFFAOYSA-N 229.276 1.416 0 50 BDAA in-vitro Nc1noc(-c2ccc(C(F)(F)F)cn2)n1 166162762 PMRZPIOFJJFUSN-UHFFFAOYSA-N 230.149 1.733 0 50 BDAA CCOCCN(C)Cc1nnc(C2CC2)s1 408519603 CQRIRGBYIRWJJT-UHFFFAOYSA-N 241.360 1.884 0 50 BDAA CO[C@@H](C)CS(=O)(=O)N[C@H]1C=CCCC1 170620356 QFIXABJEYPBQRX-UWVGGRQHSA-N 233.333 1.049 0 50 BDAA Cn1cccc1C(=O)N1CCC[C@@H]2C[C@H]21 585082282 WOZGRZIPFIEQEQ-MWLCHTKSSA-N 204.273 1.650 0 50 BDAA NC(=O)[C@@H]1CCN(C[C@@H]2CC[C@H]3C[C@@H]3C2)C1 585094161 KMFAHTUJRDJUMF-KXNHARMFSA-N 222.332 1.230 0 50 BDAA CNCc1ccc(NC(=O)[C@H](C)C(=O)O)cc1 1327398837 LATNHISKKVDLJJ-QMMMGPOBSA-N 236.271 1.065 0 50 BDAA COc1ccccc1CN1C[C@@H](C(=O)O)CC1=O 266677 HUZIUKRMHVQZMF-JTQLQIEISA-N 249.266 1.128 0 50 BDAA in-vitro COC(=O)[C@@]1(C)CCN1Cc1ccccc1 145214016 QGWMCHHETIEPNT-CYBMUJFWSA-N 219.284 1.824 0 50 BDAA in-vitro COc1cc2c(c(OC)c1OC)CCC2=O 19865705 WAYMAQYXINVUDB-UHFFFAOYSA-N 222.240 1.841 0 50 BDAA Cc1nn(-c2cccc(F)c2)c2nc[nH]c(=O)c12 169794947 UKDDLWGDYGGCFT-UHFFFAOYSA-N 244.229 1.556 0 50 BDAA CN1C(=O)/C(=C\c2ccc(O)cc2)OC1=S 4579065 SAVKLCXOORPBHT-RMKNXTFCSA-N 235.264 1.507 0 50 BDAA Cc1ccc2[nH]c3nc(NN)nnc3c2c1 5730663 QNIGVTNBJSLTIS-UHFFFAOYSA-N 214.232 1.100 0 50 BDAA in-vitro O[C@@H]1CC[C@H](CNc2ncc(F)cn2)C1 236551797 VGZJQTXCORGNEK-IONNQARKSA-N 211.240 1.189 0 50 BDAA CC(C)(C)C[C@@H](CO)Nc1nccn2cnnc12 269439158 SCQFQQUXTBXLFS-VIFPVBQESA-N 249.318 1.333 0 50 BDAA C[S@@](=O)C1(CNC(=O)c2ccoc2)CCC1 281848735 RUJJTIJZIXQGBK-MRXNPFEDSA-N 241.312 1.311 0 50 BDAA CCCO[C@@H]1CCCN(Cc2nc(C)no2)C1 76409500 WQGHBDZAKUYQFU-LLVKDONJSA-N 239.319 1.769 0 50 BDAA CN(CC1(O)CCCC1)C(=O)[C@]1(C)C[C@H]1F 335634481 OXBPBQLQGJRKGX-MWLCHTKSSA-N 229.295 1.498 0 50 BDAA Cc1cc(CN2CCC[C@]23CCOC3)no1 367456056 AJVGJCFVJKEMSJ-GFCCVEGCSA-N 222.288 1.738 0 50 BDAA NNC(=S)Nc1ccc(F)cc1F 39569 RNPFEUCQZZXGCF-UHFFFAOYSA-N 203.217 1.125 0 50 BDAA in-vitro COC(=O)c1cc(Cl)cc(N)c1O 56374 YPSOMLZFAVONTN-UHFFFAOYSA-N 201.609 1.414 0 50 BDAA in-vitro CC[C@H]1C(=O)NC(=O)N1c1ccccc1 78151 ZZMDVDRXCDOBCA-VIFPVBQESA-N 204.229 1.521 0 50 BDAA O[C@H]1CCCN(Cc2c(F)cccc2F)C1 212128 WSHIPNRHYYRNPM-VIFPVBQESA-N 227.254 1.922 0 50 BDAA Cc1ccc(F)c(N2C[C@@H](C(=O)O)CC2=O)c1 305826 QSGKDHFXZIPZLQ-QMMMGPOBSA-N 237.230 1.572 0 50 BDAA CC(C)(COC(N)=O)[C@H](O)c1ccccc1 391417 FTJORBPREQLJRP-SNVBAGLBSA-N 223.272 1.842 0 50 BDAA O=S(=O)(NC1CC1)c1cccs1 813856 ZNGDCPZPMYRCLZ-UHFFFAOYSA-N 203.288 1.189 0 50 BDAA Cc1noc(C)c1C(=O)N[C@H](C)[C@@H]1CCCO1 1053292 JYVXTLDEXZYELT-XCBNKYQSSA-N 238.287 1.589 0 50 BDAA O=C1CCCC[C@@H]1N1C(=O)c2ccccc2C1=O 1563506 MJPKHSSFTWJJSX-NSHDSACASA-N 243.262 1.794 0 50 BDAA Cc1cc2c(cc1Br)NC(=O)C2=O 2052963 DQZFCBOXZKQQPM-UHFFFAOYSA-N 240.056 1.892 0 50 BDAA in-vivo Cc1ccc(N2C[C@H](C(=O)O)CC2=O)cc1F 4839756 DEFUAHXVPYNTKQ-MRVPVSSYSA-N 237.230 1.572 0 50 BDAA Cc1nc2nccc(-c3ccncc3)n2n1 57530926 HUUPEMBRXSCBHU-UHFFFAOYSA-N 211.228 1.495 0 50 BDAA CCCc1nc(C)c(CN[C@@H](C)CO)s1 65532747 HLOOLNGUDSNXMK-QMMMGPOBSA-N 228.361 1.874 0 50 BDAA CCN(CC)CCOC(=O)c1ccc(N)cc1 1530757 MFDFERRIHVXMIY-UHFFFAOYSA-N 236.315 1.767 0 50 BDAA biogenic,world COC(=O)[C@@H]1CC(C)=C[C@H](C)[C@H]1C(=O)O 5030902 CXSSUKMQLDUVRC-DJLDLDEBSA-N 212.245 1.463 0 50 BDAA Cn1cc(-c2ccc(CNCCCO)cc2)cn1 32578288 SHXCAAUFXZHPHB-UHFFFAOYSA-N 245.326 1.559 0 50 BDAA C[C@H]1CC[C@@H](CNC(=O)OC(C)(C)C)CN1 62036932 NXXUMFZHNHWZLA-VHSXEESVSA-N 228.336 1.899 0 50 BDAA in-vitro CN(C[C@H]1CCCN1C)C(=O)Nc1ccncn1 333886032 VXZKTSWRBACFSH-SNVBAGLBSA-N 249.318 1.035 0 50 BDAA CC(C)(C)OC(=O)[C@@H](C(=O)O)C1CC1 238098112 SFJNIGJEGNLHBQ-SSDOTTSWSA-N 200.234 1.439 0 50 BDAA CN(CC(=O)O)C(=O)CC1CCCCCC1 157888868 SUKNOCOZSRRARI-UHFFFAOYSA-N 227.304 1.890 0 50 BDAA CC(C)CCNc1ccc2nncn2n1 32096132 SLYWZQNLINNZLK-UHFFFAOYSA-N 205.265 1.582 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@H](F)C[C@H]1CC(=O)O 97463426 GASMYJSLVLZJBR-YUMQZZPRSA-N 247.266 1.809 0 50 BDAA O=C(OCc1ccccc1)N1CCCCN1 95698620 FSUYCTZYHDQXDW-UHFFFAOYSA-N 220.272 1.924 0 50 BDAA COCc1nc(C2CCC2)n(CC(C)(C)O)n1 670466302 CAWTYMMAHHBUGL-UHFFFAOYSA-N 239.319 1.463 0 50 BDAA Cc1cc(CN2C[C@H](C)OC[C@H]2C)on1 225218187 FETWKMZMWBCWEK-ZJUUUORDSA-N 210.277 1.592 0 50 BDAA NC(=O)c1cccc(-c2ccc(C(=O)O)nc2)c1 65347727 VBYWEEHDAOXFSY-UHFFFAOYSA-N 242.234 1.546 0 50 BDAA in-vitro CC(=O)N1CC(c2cnc3ccccc3n2)C1 1455393063 FZSQSSVDSXTQMA-UHFFFAOYSA-N 227.267 1.576 0 50 BDAA O=C(CC1CC1)N=c1cc(C(F)F)[nH][nH]1 1875298463 BKMXVKVIARSRDP-UHFFFAOYSA-N 215.203 1.508 0 50 BDAA CC(C)(C)OC(=O)N1C=COC[C@H]1C(=O)O 1772715687 PAANOOPTHRACGJ-ZETCQYMHSA-N 229.232 1.178 0 50 BDAA COC(=O)c1cc(Br)ncc1F 47202520 HLTNRIWFYBDWKA-UHFFFAOYSA-N 234.024 1.770 0 50 BDAA in-vitro Cc1cncnc1N(C)C[C@H]1CCCOC1 585118110 BURCDYSOIUQXOV-LLVKDONJSA-N 221.304 1.648 0 50 BDAA CCOc1ccc([C@H](N)CC(=O)O)cc1 129867 NKVGGOUCUNVPBF-SNVBAGLBSA-N 209.245 1.560 0 50 BDAA in-vitro O=C(O)CSCC(=O)Nc1ccccc1 168609 ABHZTPDZBMDHPI-UHFFFAOYSA-N 225.269 1.443 0 50 BDAA in-vitro COc1ccnc(/C=C/C(=O)O)c1OC 3132652 JQJYDEUQCCLHQB-ONEGZZNKSA-N 209.201 1.197 0 50 BDAA Nc1ccccc1C(=O)N1CCSCC1 1040665 UDVONXCOUFYWGZ-UHFFFAOYSA-N 222.313 1.458 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]21 117916599 IJYPOTKUAMDQOP-AXTSPUMRSA-N 235.283 1.954 0 50 BDAA C=CC(=O)N[C@H](C)CCc1ccncc1 1875368030 JRHFBKYOORGCMY-SNVBAGLBSA-N 204.273 1.705 0 50 BDAA Cc1cccc(N2CCC[C@@H]2C(=O)NC2CC2)n1 134893676 RIXUJTVUYXDVJY-GFCCVEGCSA-N 245.326 1.637 0 50 BDAA COc1nc(C)cc(N[C@H]2CCC[C@H]2CO)n1 1615573067 PWUCJZNIXQTWOH-UWVGGRQHSA-N 237.303 1.367 0 50 BDAA NC(=O)[C@@H]1CCN(C[C@@H]2CCc3ccccc32)C1 584908467 QEZGWMUSHYHKNK-QWHCGFSZSA-N 244.338 1.524 0 50 BDAA COc1nccc(NC(=O)C(C)(C)C)c1O 35270568 VIQCEYIEYOYDAA-UHFFFAOYSA-N 224.260 1.780 0 50 BDAA in-vitro CCNC(=O)[C@H]1CC(=O)N(c2cccc(C)c2)C1 16578646 LYSOJESVHWQXBV-NSHDSACASA-N 246.310 1.484 0 50 BDAA N[C@@H]1CC(=O)N(c2ccccc2Cl)C1 15015133 HJDQGJRNNAVWDA-SSDOTTSWSA-N 210.664 1.404 0 50 BDAA in-vitro Cc1ccnc(N)c1CN1CCC[C@@H]([C@H](C)O)C1 820759410 ISVZXWWHPVPKAZ-NWDGAFQWSA-N 249.358 1.565 0 50 BDAA Cc1ncc(CN2CCCc3c2n[nH]c3C)o1 934311278 HGCLLDWOVISONH-UHFFFAOYSA-N 232.287 1.967 0 50 BDAA CC1CCN(C(=O)N2CC[C@@H]3CNC[C@@H]32)CC1 335390673 FOAPEXRJOKWMBN-NEPJUHHUSA-N 237.347 1.132 0 50 BDAA Cc1cccc(C)c1N1C(=O)CCC1=O 40657 PVPKCHROTPTAMO-UHFFFAOYSA-N 203.241 1.957 0 50 BDAA COc1ccc(N[C@@H]2SC(=O)NC2=O)cc1 1202267 HWTYNNHEBQBFOE-SECBINFHSA-N 238.268 1.416 0 50 BDAA NC(=O)c1cccc(I)c1 2512468 HEMYUAPEXJWFCP-UHFFFAOYSA-N 247.035 1.390 0 50 BDAA in-vitro COC(=O)c1cc2ccc(OC)cc2n1C 2532492 SRWZUDVDLGGWIH-UHFFFAOYSA-N 219.240 1.974 0 50 BDAA CCN(CC)C1(S(=O)(=O)O)CCCC1 2577262 OMWXARWENSNMSZ-UHFFFAOYSA-N 221.322 1.486 0 50 BDAA COC(=O)[C@H](N)Cc1ccccc1Cl 57496986 BSFAOUNWBLVIKZ-SECBINFHSA-N 213.664 1.383 0 50 BDAA O=C(O)[C@@H]1C[C@@H](Cc2ccccc2F)CN1 4241302 YBSCAHGEMRXWBQ-KCJUWKMLSA-N 223.247 1.431 0 50 BDAA COC(=O)c1cc(=O)c2cc(OC)ccc2[nH]1 4344194 KDMHMHBQWSJHSI-UHFFFAOYSA-N 233.223 1.323 0 50 BDAA C[C@@H](O)CNc1cc(=O)oc2ccccc12 4487884 WDTKBHUGXWGDGH-MRVPVSSYSA-N 219.240 1.586 0 50 BDAA N[C@H]1CC(=O)N(CCc2cccc(Cl)c2)C1 57955348 ULWJUCOTGJFUJS-NSHDSACASA-N 238.718 1.442 0 50 BDAA CC[C@H](Nc1ccc2[nH]c(=O)[nH]c2c1)C(=O)OC 134923492 ZCXHXUXGTIKZTG-QMMMGPOBSA-N 249.270 1.220 0 50 BDAA C[C@@H]1Cc2cc(-n3cnnc3)ccc2O1 65370842 IQEPMDXORSRVMH-MRVPVSSYSA-N 201.229 1.591 0 50 BDAA N[C@@H](C(=O)O)c1cccc(Cl)c1F 6861725 ZIVKCKDAFNYYSS-SSDOTTSWSA-N 203.600 1.564 0 50 BDAA C[C@@H]1CC[C@@H](NC(=O)c2ccncc2O)C1 129292645 TXXRKSJGRIXVBM-RKDXNWHRSA-N 220.272 1.706 0 50 BDAA Cn1cc(C2=C(O)C(=O)N=C2O)c2ccccc21 71767567 OISDNEOLWOVHPD-UHFFFAOYSA-N 242.234 1.944 0 50 BDAA Cc1ccccc1[C@@H]1CN(C(=O)CN)[C@H](C)CO1 237537036 KYJYGOHTVPELHN-YPMHNXCESA-N 248.326 1.242 0 50 BDAA O=C(c1cn[nH]c1)N1CCO[C@H](C2CCC2)C1 334126041 PKCAJDSMMVIVBW-NSHDSACASA-N 235.287 1.051 0 50 BDAA Cn1cccc1C(=O)N[C@@H]1CC[C@@H](F)C1 334280883 RWFGMQZKBOTEMM-RKDXNWHRSA-N 210.252 1.646 0 50 BDAA Cc1ccnc(N2CCO[C@@H](CF)C2)c1 334658583 IWQCCXRXOUYSMS-JTQLQIEISA-N 210.252 1.565 0 50 BDAA N=C(O)CN1CCOc2ccc(F)cc2C1 335333165 VYWNKPZNZPHBSQ-UHFFFAOYSA-N 224.235 1.555 0 50 BDAA O=C(NC[C@H]1CCCNC1)c1cccn1C1CC1 44501258 KSMSJNTUVWTHPD-NSHDSACASA-N 247.342 1.552 0 50 BDAA CC(=O)N[C@H](CC(=O)O)c1ccccc1C 41234584 XQJVFATYXKRTCM-LLVKDONJSA-N 221.256 1.647 0 50 BDAA O=C1COc2c(Br)cccc2N1 62529499 FVGSWEPMUVKUDX-UHFFFAOYSA-N 228.045 1.780 0 50 BDAA in-vitro CSCCC(=O)NCc1nccn1C(C)C 534654487 IYIQWVVBCXSCML-UHFFFAOYSA-N 241.360 1.833 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@H]2CC[C@@H](O)[C@@H]21 202667272 XTEBUCCBQRIZOA-DJLDLDEBSA-N 213.277 1.377 0 50 BDAA N[C@@H]1CCc2cc(F)cc(F)c2NC1=O 221452271 CBGXQEBAKDRZNY-MRVPVSSYSA-N 212.199 1.177 0 50 BDAA O=C(OCc1ccccc1)C1CC(O)C1 66326044 XNZBUAFOVHWZNQ-UHFFFAOYSA-N 206.241 1.501 0 50 BDAA in-vitro COC[C@H](O)CSc1nc(C)cc(C)n1 272708 QQGFNUCQNRAOPS-VIFPVBQESA-N 228.317 1.193 0 50 BDAA C=CC(=O)N[C@@H]1CCC[C@H](C(=O)O)CC1 1776006442 VYLZXYSDYPOSBL-DTWKUNHWSA-N 211.261 1.322 0 50 BDAA CCc1nc(CNC(=O)c2ccc(O)cn2)co1 1468125860 KPBNMGOCJKKEGA-UHFFFAOYSA-N 247.254 1.268 0 50 BDAA CC(=O)CCCOC(=O)c1csc(C)n1 170595596 NFUNISLLOJBYOY-UHFFFAOYSA-N 227.285 1.978 0 50 BDAA CC1(C)C[C@@](C)(NCCc2ccncc2)C(=O)O1 585116143 IQTNURKLQYBSQH-CQSZACIVSA-N 248.326 1.698 0 50 BDAA NCc1noc(-c2ccc3c(n2)CCCC3)n1 563118136 ILHFTPYIBUQNBZ-UHFFFAOYSA-N 230.271 1.469 0 50 BDAA Cc1ccc(Cn2ncccc2=O)c(C)n1 195420541 QOJHADIHEKQCAK-UHFFFAOYSA-N 215.256 1.303 0 50 BDAA C[C@@H](O)CN(C)c1cc(Br)ccn1 195575086 AYHREDBKILJYER-SSDOTTSWSA-N 245.120 1.661 0 50 BDAA C=CC(=O)N1CCC[C@H](C2CCOCC2)C1 1120554570 RPQOFHMBQNQAIP-LBPRGKRZSA-N 223.316 1.838 0 50 BDAA CN1CC[C@@H](n2ccnc2-c2cc[nH]c(=N)c2)C1 1857730036 WWPOQRJTGBIRKK-LLVKDONJSA-N 243.314 1.234 0 50 BDAA Cc1nnc2ccc(N3CCC(C)CC3)nn12 492948 NODJHUWKRQTQFX-UHFFFAOYSA-N 231.303 1.669 0 50 BDAA O=C(c1ccc(Cl)nc1)N1CCOCC1 413111 FCXXBTYIFBFZML-UHFFFAOYSA-N 226.663 1.207 0 50 BDAA in-vitro O=C1Nc2c(Br)cc(F)cc2C1=O 3223834 FJHYUPXMQAWNNB-UHFFFAOYSA-N 244.019 1.723 0 50 BDAA in-vitro C=CN1CC[C@@H](C(=O)c2ccccn2)C1=O 6658257 FTUJWCAOQARDID-VIFPVBQESA-N 216.240 1.256 0 50 BDAA in-vitro O=C(O)[C@H](C[C@@H]1CCCO1)C(F)(F)F 6731703 FQJZEDBSHBNUMD-WDSKDSINSA-N 212.167 1.819 0 50 BDAA in-vitro C[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H](C)N1 12955294 NUZXPHIQZUYMOR-DTORHVGOSA-N 214.309 1.604 0 50 BDAA in-vitro C[C@H](C(N)=O)N1CC[C@@H]2CCCC[C@H]2C1 251033528 LPAQALFERBCDIB-VWYCJHECSA-N 210.321 1.372 0 50 BDAA O=C(O)[C@@H](F)Cc1ccc([N+](=O)[O-])cc1 144070472 GGNTXQGEAWBZKK-QMMMGPOBSA-N 213.164 1.560 0 50 BDAA O=c1[nH]c(Nc2ncccn2)nc2ccccc12 12408629 IXDCGJIRVZNYNI-UHFFFAOYSA-N 239.238 1.457 0 50 BDAA Cc1ccc(C(=O)Nc2nc[nH]n2)cc1C 460907 FPJNXULPVZFVBN-UHFFFAOYSA-N 216.244 1.674 0 50 BDAA CC1CCC(NN2CCN(C)CC2)CC1 19169898 LCRCQLLWISKIGU-UHFFFAOYSA-N 211.353 1.317 0 50 BDAA O=C(NCCc1ccccn1)c1ccns1 1135553643 FQRBLWDPXBEMBW-UHFFFAOYSA-N 233.296 1.511 0 50 BDAA CC(C)[C@H]1CCCCN1C(=O)[C@H]1CCC(=O)N1 117298442 DUMZKWVSZONNLF-GHMZBOCLSA-N 238.331 1.302 0 50 BDAA CNCc1nnc(N2CC[C@H](CC(C)C)C2)o1 307836860 QODGBEMEQPRNRL-SNVBAGLBSA-N 238.335 1.661 0 50 BDAA C[C@H]1CCCCN1C(=O)[C@@H](N)CC(F)F 308844873 OWELMBPGDZNTPM-YUMQZZPRSA-N 220.263 1.370 0 50 BDAA CCN(CC)Cc1n[nH]c(CN(CC)CC)n1 188752 NWHWOYLAVCNOFU-UHFFFAOYSA-N 239.367 1.488 0 50 BDAA O=C(Nc1cccc(F)c1)c1cnccn1 190498 QMVREAWASISRKL-UHFFFAOYSA-N 217.203 1.868 0 50 BDAA CCOC(=O)c1sc(NC(C)=O)nc1C 3899428 QCZPLLWOPJAVSX-UHFFFAOYSA-N 228.273 1.587 0 50 BDAA CC(C)c1ccc([C@@H]2NN=C(S)NN2)cc1 4531373 GABGYWFQMDODJS-UHFFFAOYSA-N 236.344 1.707 0 50 BDAA C=CC(=O)N1CCC[C@H]1c1cnn(C)c1 307440891 YLFATCONVNWIHE-JTQLQIEISA-N 205.261 1.270 0 50 BDAA COC(=O)N(C)Cc1nc2ccccc2[nH]1 9002099 WAEKLCJNJAMPPE-UHFFFAOYSA-N 219.244 1.761 0 50 BDAA CCn1cnnc1CCNC(=O)c1occc1C 67458741 PXEALMVVFXPKLH-UHFFFAOYSA-N 248.286 1.172 0 50 BDAA CC[C@@H]1C=CCN1C(=O)c1cccc(O)n1 1506396746 KCEOSOYOXZAVTD-SECBINFHSA-N 218.256 1.578 0 50 BDAA CNC(=O)c1cc2cc(N)ccc2s1 30834312 FHARQFBENYPJGX-UHFFFAOYSA-N 206.270 1.843 0 50 BDAA CCn1cc(CCN2C(=O)[C@@H](C)[C@H](C)C2=O)cn1 331247747 VVHCVIISAJMVSE-UWVGGRQHSA-N 249.314 1.087 0 50 BDAA C[C@H]1[C@@H](C(=O)Nc2nccn2C)C1(F)F 335216522 BBKTVNIXHYAWCN-WDSKDSINSA-N 215.203 1.260 0 50 BDAA C[C@@]12CCN(Cc3cnn[nH]3)C[C@@H]1C2(F)F 336275605 XGSKPDKVGOHKHZ-DTWKUNHWSA-N 228.246 1.282 0 50 BDAA COC[C@@H]1C[C@H](OC)CN1Cc1ncc(C)o1 284716320 SADKZCJTGQPXQB-QWRGUYRKSA-N 240.303 1.219 0 50 BDAA CCS(=O)(=O)Nc1ccccc1C(=O)O 49946756 KIQMGWWNNOSBIJ-UHFFFAOYSA-N 229.257 1.146 0 50 BDAA in-vitro COc1ccc(CN2C(=O)CC[C@H]2O)cc1 196031443 WILVVGIAGPPBKK-LLVKDONJSA-N 221.256 1.136 0 50 BDAA COCCOc1ccc(-c2cnc(O)nc2)cc1 534676849 DQPGMGFOCARETD-UHFFFAOYSA-N 246.266 1.874 0 50 BDAA Cc1ccnc(CC(=O)NCCc2ncc[nH]2)c1 534583442 DOVQZEDFCCVADF-UHFFFAOYSA-N 244.298 1.015 0 50 BDAA C=CC(=O)N[C@@H](c1nccn1C)C(C)C 2325884333 CGRXCDGDFZTHJA-SNVBAGLBSA-N 207.277 1.419 0 50 BDAA C[C@@H]1Nc2ccnn2[C@@H](C)[C@H]1CCC(=O)O 584879991 CBMOPDGKSHYFHW-CIUDSAMLSA-N 223.276 1.739 0 50 BDAA C=CC(=O)N1CCC(c2ccon2)CC1 863970790 UCOPBKZZBCFUEB-UHFFFAOYSA-N 206.245 1.567 0 50 BDAA C[C@@H](c1ccco1)N(C)CCn1cncn1 242324481 ZBRNPNOUPRVNEQ-JTQLQIEISA-N 220.276 1.564 0 50 BDAA COC[C@H](N)C1(O)CCCCCCC1 958527762 HJKJIHZDMMCAEG-JTQLQIEISA-N 201.310 1.436 0 50 BDAA Cn1nc2c(c1/C=C/c1ccncn1)COCC2 899365834 CWWWPOICHIYLDX-NSCUHMNNSA-N 242.282 1.453 0 50 BDAA CC(C)(C)OC(=O)N1CCC(=O)C2(CC2)C1 83428774 IEHDYRJCLKTFQY-UHFFFAOYSA-N 225.288 1.977 0 50 BDAA in-vitro CC(C)(C)OC(=O)N[C@@H]1CNCCC1(F)F 95742600 PQJOHBZTOIMHCM-SSDOTTSWSA-N 236.262 1.508 0 50 BDAA in-vitro CC[C@](C)(CCO)NC(=O)c1ccncc1 170069501 AMFYJWCIUUQJMV-GFCCVEGCSA-N 222.288 1.363 0 50 BDAA C=CC(=O)N[C@@H]1CC[C@@H](OC(F)F)C1 585122709 NCLUFCSBTCIWSE-RNFRBKRXSA-N 205.204 1.449 0 50 BDAA Cc1ncc(CN(CCO)Cc2ccncc2)[nH]1 1704312383 ALJGFCAMKWHWBF-UHFFFAOYSA-N 246.314 1.108 0 50 BDAA Cc1nc(O)c2c(n1)CN(c1ncncc1C)C2 641690867 WAPLRBSJNMBXED-UHFFFAOYSA-N 243.270 1.109 0 50 BDAA C=CC(=O)NC1(c2ccnc(OC)c2)CC1 1875376197 OSGQELVUVNEPDC-UHFFFAOYSA-N 218.256 1.382 0 50 BDAA CN(C[C@H]1CCCNC1)C(=O)OC(C)(C)C 16124122 HQZPRFQKDGVCLB-JTQLQIEISA-N 228.336 1.853 0 50 BDAA in-vitro CCOC(=O)c1cc(-c2ccncc2)[nH]n1 21985712 DKADLBFTYWLLOD-UHFFFAOYSA-N 217.228 1.648 0 50 BDAA in-vitro CCc1nnc2sc(-c3cc(C)on3)nn12 12388934 NJWIRMVANMGZIK-UHFFFAOYSA-N 235.272 1.712 0 50 BDAA c1c(N2CCCC2)c2nonc2c2nonc12 16607357 WIWCPKSVFRZDOP-UHFFFAOYSA-N 231.215 1.359 0 50 BDAA O=C(OCc1ccccc1)N1CCNOCC1 202282071 JESKYYYFBJBLAC-UHFFFAOYSA-N 236.271 1.160 0 50 BDAA O=C1CNC[C@H]2c3cc(Cl)ccc3CCN12 19788431 SJUKXIIPHVWLHX-NSHDSACASA-N 236.702 1.369 0 50 BDAA in-vitro COc1ccc(CO)nc1Br 19911423 HBKNIQPNYHFKDW-UHFFFAOYSA-N 218.050 1.345 0 50 BDAA in-vitro Cc1cc(N(C)Cc2ccc(N)nc2)ncn1 127111510 VYEBYOYXBAIQCJ-UHFFFAOYSA-N 229.287 1.399 0 50 BDAA O=C1CO[C@]2(CCN(C(=O)c3ccccc3)C2)C1 2325794865 UJWPECKARFXPAW-CQSZACIVSA-N 245.278 1.261 0 50 BDAA CNc1c(C)n(C)n(-c2ccccc2)c1=O 121456 JILCEWWZTBBOFS-UHFFFAOYSA-N 217.272 1.526 0 50 BDAA endogenous,world Cn1ncc(C(=O)O)c1-c1ccccc1 159056 MXGOKNNGBUOAGF-UHFFFAOYSA-N 202.213 1.785 0 50 BDAA in-vitro COCC(=O)Nc1cccc(NC(C)=O)c1 860450 ZDALGCTWWSVNDR-UHFFFAOYSA-N 222.244 1.230 0 50 BDAA COC(=O)c1c2cccccc-2oc1=O 2567308 NWECYFMGBPWBAL-UHFFFAOYSA-N 204.181 1.531 0 50 BDAA in-vitro Nc1nnc(N2CCc3ccccc32)s1 3913699 IVJNUICJTQTYQS-UHFFFAOYSA-N 218.285 1.815 0 50 BDAA CC(C)N(C)CCNc1ncnc(N)c1Cl 225477917 ZCTDNAUUGKKPDY-UHFFFAOYSA-N 243.742 1.464 0 50 BDAA O=C(Nc1ccncc1)NN1CCCCC1 225516086 CSDCOUQOZDZQPX-UHFFFAOYSA-N 220.276 1.604 0 50 BDAA Cc1nn(C)c(N)c1Cc1ccccc1 26511735 LQZHHXTXUYZCDO-UHFFFAOYSA-N 201.273 1.902 0 50 BDAA C[C@@H]1[C@@H](NC(=O)c2nc[nH]n2)CCC[C@H]1C 251851353 PAIFKWRDWYOKLS-VGMNWLOBSA-N 222.292 1.359 0 50 BDAA C[n+]1ccn(C(=O)OCc2ccccc2)c1 36489572 YXWDQPBJQXPJBQ-UHFFFAOYSA-N 217.248 1.498 0 50 BDAA C[C@@]12N=NC[C@@H]1C(=O)N(c1ccc(F)cc1)C2=O 4721420 FTIHABPNVOCFAM-BXKDBHETSA-N 247.229 1.540 0 50 BDAA c1ccc2[nH]c(N3CCCNCC3)nc2c1 37756925 SSPVIXHPLKDPNO-UHFFFAOYSA-N 216.288 1.363 0 50 BDAA in-vitro C[C@@H]1C[C@@H]1C(=O)NCC1(C(=O)O)CCC1 132394111 RQDOJANUUGKGOR-SFYZADRCSA-N 211.261 1.014 0 50 BDAA Cn1nnnc1CN1CC[C@H](CC2CCCC2)C1 369563848 FUHSKWXDGIIOEQ-GFCCVEGCSA-N 249.362 1.612 0 50 BDAA COC(=O)[C@]12CC=CC[C@]1(C(=O)OC)CC2 39206118 GQRVVPVOZLEYHL-VXGBXAGGSA-N 224.256 1.449 0 50 BDAA COc1cc(NC(=O)c2oc(C)nc2C)ncn1 157941803 QMQQSARUNIDVPI-UHFFFAOYSA-N 248.242 1.342 0 50 BDAA Cc1c(C(=O)N2CC(O)C2)n(C)c2ccccc12 215235530 YLWVPGYXMTXQQS-UHFFFAOYSA-N 244.294 1.303 0 50 BDAA CCC1CN(C(=O)Nc2ccnnc2)C1 333904664 UOSPOJQMIHRERN-UHFFFAOYSA-N 206.249 1.350 0 50 BDAA O=C(O)[C@H]1CC[C@](O)(c2ccccc2)C1 217900945 XYSFWCWXJQTOPP-JOYOIKCWSA-N 206.241 1.759 0 50 BDAA O=C(c1cncnc1)N1CCC[C@@H]1[C@H]1CCCO1 284629451 JQLYOQCCYHSANP-VXGBXAGGSA-N 247.298 1.260 0 50 BDAA Cc1c(CN2CCC[C@@H]2C(F)F)cnn1C 335315351 QQLOKUDELHVUIA-SNVBAGLBSA-N 229.274 1.958 0 50 BDAA CNC(=O)N1CC[C@@]2(C)[C@@H](C1)C2(F)F 335841909 OZAMMISJGWSVMX-SVRRBLITSA-N 204.220 1.303 0 50 BDAA O=C(O)c1cc(Br)c(F)cc1O 85210293 AJOOCGAVXMXLLF-UHFFFAOYSA-N 235.008 1.992 0 50 BDAA O=S1(=O)C=C(Sc2ccccc2)[C@@H](O)C1 196879590 KNAPBKQJWBDGBO-VIFPVBQESA-N 242.321 1.409 0 50 BDAA Cc1cc(-n2cnnc2)ncc1-c1ccnn1C 426393108 YZYJGSURXDRREP-UHFFFAOYSA-N 240.270 1.371 0 50 BDAA CC(C)(C)OC(=O)NCC1(C(=O)O)CC(F)C1 95743354 OGLQFUNWJNKLCH-UHFFFAOYSA-N 247.266 1.714 0 50 BDAA CCOC(=O)c1cc(O)ncc1C(F)(F)F 260693779 KDGLWWQEANDVJX-UHFFFAOYSA-N 235.161 1.983 0 50 BDAA NC(=O)c1cc2c(nc1-c1cn[nH]c1)CCC2 534669714 BLFHVYCQOPRPER-UHFFFAOYSA-N 228.255 1.059 0 50 BDAA C=CC(=O)NC[C@H]1CCCN1CC(F)(F)F 1336706702 ZQJOLLSRLMQLNO-MRVPVSSYSA-N 236.237 1.315 0 50 BDAA C=CC(=O)NC[C@@H](C)c1ccc(N(C)C)nc1 1776003452 QKXTUSVTQLNIPO-SNVBAGLBSA-N 233.315 1.553 0 50 BDAA C[C@@H](Nc1cnccn1)[C@@H](O)Cc1ccccc1 301799039 VJGIKYYZCWFDCW-YPMHNXCESA-N 243.310 1.881 0 50 BDAA CC(C)(C)OC(=O)N1CCC2(CC(=O)C2)C1 91302550 WQPZESPYNGQLQA-UHFFFAOYSA-N 225.288 1.977 0 50 BDAA in-vitro COc1cc(C)c([N+](=O)[O-])cc1C(=O)O 96029238 AEIDTLKHBYHZHX-UHFFFAOYSA-N 211.173 1.610 0 50 BDAA in-vitro CCOC(=O)c1oc2ncccc2c1O 100067703 ZZEHSWOSYCXPIE-UHFFFAOYSA-N 207.185 1.710 0 50 BDAA in-vitro C[C@@H](O)C(=O)N1Cc2ccccc2C2(CC2)C1 187293872 OKMCMXKITCJXDG-SNVBAGLBSA-N 231.295 1.441 0 50 BDAA C=CC(=O)N(C)C1Cc2ccccc2C1 725614164 BCISZLYOZADHPQ-UHFFFAOYSA-N 201.269 1.798 0 50 BDAA Cc1ccc(-c2nccn2CCO)s1 1875250475 CPGFHWYSYYMZSX-UHFFFAOYSA-N 208.286 1.912 0 50 BDAA CCc1c(OC)cc(C(=O)O)cc1OC 142792828 DZTFGFNNWPBJJT-UHFFFAOYSA-N 210.229 1.964 0 50 BDAA in-vitro O=C(O)[C@H]1CC(=O)N(Cc2cccc(F)c2)C1 9246004 FSLHDGFWLYQYCX-VIFPVBQESA-N 237.230 1.259 0 50 BDAA in-vitro C[C@@H]1CCC[C@@H](OCC(=O)N[C@H](C)C(=O)O)C1 237410934 VQEPAFVKPQSPLT-OPRDCNLKSA-N 243.303 1.171 0 50 BDAA O=C(O)C[C@H]1Cc2ccccc2NC1=O 35287416 VOOBKBWATCPJRK-MRVPVSSYSA-N 205.213 1.272 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CCn2cnnc2C1 35635962 OKVLFQQWHATAHW-UHFFFAOYSA-N 224.264 1.029 0 50 BDAA in-vitro CC[C@@]12C[C@H]1CN(C(=O)CCCc1cn[nH]c1)C2 1772816076 GUGGGTHCCQSTKF-JSGCOSHPSA-N 247.342 1.991 0 50 BDAA CCc1ccc(-n2nncc2CC(=O)O)cc1 11888177 RKQNJUSTVGHGOL-UHFFFAOYSA-N 231.255 1.457 0 50 BDAA CC(C)n1cc(C(F)(F)F)c(=O)[nH]c1=O 150031670 LAMMLTFDTJADOA-UHFFFAOYSA-N 222.166 1.136 0 50 BDAA CC1(C)[C@H]2CC[C@@]13CS(=O)(=O)N=C3C2 120563 ZAHOEBNYVSWBBW-XVKPBYJWSA-N 213.302 1.597 0 50 BDAA in-vitro Cc1nn(CO)c(C)c1Br 393846 ZPUHCXLBXSSWLL-UHFFFAOYSA-N 205.055 1.212 0 50 BDAA in-vitro COC[C@H](C)N[C@H]1CCCC[C@@H]1OC 4011300 YATGIAFCGMOEFX-DCAQKATOSA-N 201.310 1.569 0 50 BDAA N=c1ncc(-c2ccnn2C2CC2)c[nH]1 1875273885 BMGUCNSXMKVTHP-UHFFFAOYSA-N 201.233 1.088 0 50 BDAA O=C1[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)N1Cc1ccco1 101077891 JQNZPVNFGNKHTE-QSFUFRPTSA-N 245.278 1.811 0 50 BDAA CCOC(=O)CCc1nc2cc(O)ccc2[nH]1 441672 ALMVZOMAZPYAKQ-UHFFFAOYSA-N 234.255 1.764 0 50 BDAA CCOC(=O)CCc1cc(N)c(O)c(N)c1 152557 GHERLYBMMPYHNV-UHFFFAOYSA-N 224.260 1.052 0 50 BDAA COC(=O)[C@@H](C)Oc1ccc(C=O)cc1OC 619261 VMRFCVWUKKGUSN-MRVPVSSYSA-N 238.239 1.448 0 50 BDAA CCOC(=O)[C@@H](c1ccccc1)S(=O)(=O)O 1666929 PCVCTIGKSSKWKX-SECBINFHSA-N 244.268 1.179 0 50 BDAA CSc1nnc(-c2ccccc2)n1CCO 10312537 LIBHMFHXAFJWHJ-UHFFFAOYSA-N 235.312 1.659 0 50 BDAA C[C@@H](O)[C@H]1CCN(c2ccnc(Cl)c2)C1 227309320 IAUFALURVNOCDT-BDAKNGLRSA-N 226.707 1.942 0 50 BDAA COc1ccc([C@H](N)CCN(C)C)cc1 20274041 XLXASEROEWXCOV-GFCCVEGCSA-N 208.305 1.647 0 50 BDAA CC(C)Cn1cncc1CNC(=O)c1ccon1 67588506 DOBRWNAKOJLJPI-UHFFFAOYSA-N 248.286 1.457 0 50 BDAA Cn1ccnc1C(=O)C(Cl)(Cl)Cl 2511036 MODGUAUPMUUXLN-UHFFFAOYSA-N 227.478 1.973 0 50 BDAA in-vitro O=C(O)CC(=O)Nc1ccc(Cl)cc1 2557470 SZRLNCGUHRKKDN-UHFFFAOYSA-N 213.620 1.753 0 50 BDAA N[C@H](CC(=O)O)Cc1c[nH]c2ccccc12 4240327 DUVVFMLAHWNDJD-VIFPVBQESA-N 218.256 1.512 0 50 BDAA biogenic,in-vitro OC1(c2nc(-c3cnccn3)no2)CCCC1 125683195 DQJPTDAUOKBJTD-UHFFFAOYSA-N 232.243 1.288 0 50 BDAA CC[C@H](C)CN1CCN(c2ccnc(C)n2)CC1 127389464 LLZGEKITUIPQKQ-LBPRGKRZSA-N 248.374 1.953 0 50 BDAA O=C(NCC1=CCCCC1)NC[C@H]1CCCN1 333572438 MOOOLJCSVDDHMQ-GFCCVEGCSA-N 237.347 1.538 0 50 BDAA O=C1CC[C@H](C(=O)N2CC3(CCC3)[C@@H]2C2CC2)N1 335681321 AKXLLXWBONJXKS-PWSUYJOCSA-N 248.326 1.056 0 50 BDAA C[C@@H](CN1CCC(=O)NC1=O)c1ccccc1 131728569 DEFGLIOFUQCFEX-JTQLQIEISA-N 232.283 1.732 0 50 BDAA CCO[C@H]1C[C@H]1C(=O)Nc1cnc(CC)nc1 178744746 XVEYJBAVTADDMG-ZJUUUORDSA-N 235.287 1.403 0 50 BDAA Cc1cnc(CNC(=O)C[C@H]2CCCOC2)cn1 426382716 MVZDMAHERVIHKA-LLVKDONJSA-N 249.314 1.218 0 50 BDAA O=S(=O)(O)c1ccc(-n2cccn2)cc1 96334521 WBRLZNMOGQIRLT-UHFFFAOYSA-N 224.241 1.119 0 50 BDAA CC(C)(C)[C@@H](CO)NC(=O)c1ccco1 183648585 FXURTKSLZCGPSX-SECBINFHSA-N 211.261 1.416 0 50 BDAA CCCc1noc(CN2C[C@H](C)OC[C@H]2C)n1 240412848 FOGIXSLMNHTELL-ZJUUUORDSA-N 239.319 1.631 0 50 BDAA c1ccc(CN2CCN3CC[C@H]2C3)cc1 261507065 DWUSMWCBAIXPQP-ZDUSSCGKSA-N 202.301 1.577 0 50 BDAA CC(C)(C)OC(=O)N1[C@@H](CN)C[C@H]2C[C@H]21 238079716 ZBNRVIGHEROTFW-DJLDLDEBSA-N 212.293 1.343 0 50 BDAA COC[C@@H]1CCN(C(=O)C2[C@H]3CCCC[C@H]23)C1 358478139 NBWCYGKZLAGTSZ-WOPDTQHZSA-N 237.343 1.918 0 50 BDAA CC(C)c1nccc(NCCc2cc[nH]n2)n1 1348291054 DFUVHCDZAWRUAT-UHFFFAOYSA-N 231.303 1.978 0 50 BDAA C[C@@H]1CCC(=O)C[C@H]1n1cccnc1=O 725362050 ROLYOKNNCRGAJF-PSASIEDQSA-N 206.245 1.174 0 50 BDAA COCCNC(=S)N1CCc2ccccc21 2766785 QVUCFGQSBKRCHF-UHFFFAOYSA-N 236.340 1.570 0 50 BDAA Cc1cccc2ncn([C@@H]3CCOC3)c(=O)c12 584891003 KNVPSXRNKHEPSS-SNVBAGLBSA-N 230.267 1.666 0 50 BDAA CC(C)CC(=O)NC(=N)NC(=O)c1ccccc1 675073469 YKVOYJJHJWJLAO-UHFFFAOYSA-N 247.298 1.513 0 50 BDAA Cc1cc(C)c(C(=O)N[C@H](C)CC(=O)O)s1 630133048 RAFCLZATQBBHQX-SSDOTTSWSA-N 241.312 1.958 0 50 BDAA CCOC(=O)c1ncnc(Cl)c1C 97758632 CRWGVNPMHWCPJG-UHFFFAOYSA-N 200.625 1.615 0 50 BDAA in-vitro CCc1onc(C)c1C(=O)Nc1ncc(C)[nH]1 164884524 JYDQNRTWJVYGAM-UHFFFAOYSA-N 234.259 1.829 0 50 BDAA O=C(O)c1cnc2cc(Br)ccn12 89202138 NNBDKJHKUYMGLT-UHFFFAOYSA-N 241.044 1.795 0 50 BDAA in-vitro C[C@H](O)C[C@@H](C)NC(=O)[C@]1(C)CCCOC1 408180009 LIIVXOIAYLJLQK-JFGNBEQYSA-N 229.320 1.079 0 50 BDAA COC(=O)c1cc(N)c(F)cc1Br 61089408 QMTDDCURRBENGD-UHFFFAOYSA-N 248.051 1.957 0 50 BDAA in-vitro COC(=O)c1cc(Br)ncc1N 95629887 UZEMVZOYYXPGSQ-UHFFFAOYSA-N 231.049 1.213 0 50 BDAA in-vitro CCC1(C(=O)NCc2ccncc2)CCOCC1 272221077 PRNVDOVKDZOLMR-UHFFFAOYSA-N 248.326 1.905 0 50 BDAA Cn1cc(NC(=O)N2CCC=C(F)C2)cn1 273167760 DCTZPRGLLBQWPE-UHFFFAOYSA-N 224.239 1.511 0 50 BDAA C=CC(=O)N[C@H](C1CC1)[C@@H]1CCCOC1 723752960 SKQPBMQTQMSJEX-ZYHUDNBSSA-N 209.289 1.494 0 50 BDAA Cn1cc(Cl)cc1C(=O)N1CC=CC1 910004418 DYSQVQDUVUHCAR-UHFFFAOYSA-N 210.664 1.691 0 50 BDAA O=C(O)[C@H]1CCCC[C@@H]1C(=O)N1CCCC1 236471 ZOLDEFAIBWNKIN-UWVGGRQHSA-N 225.288 1.500 0 50 BDAA in-vitro CCC(=O)Nc1cccc(OCC(=O)O)c1 8189113 NEKXREFKGLXJSY-UHFFFAOYSA-N 223.228 1.499 0 50 BDAA in-vitro Nc1nnc2c(Cl)cc(C(F)(F)F)cn12 1381990 JHQIYEMMSHATPF-UHFFFAOYSA-N 236.584 1.984 0 50 BDAA in-vitro O=Cc1cccc(OCCn2ccnc2)c1 6701025 BUWXMDPRTUPZIM-UHFFFAOYSA-N 216.240 1.775 0 50 BDAA in-vitro O=C(O)c1cnc(-c2cccnc2)s1 19948581 WYKOXFDRTSNVGV-UHFFFAOYSA-N 206.226 1.903 0 50 BDAA in-vitro CCc1nocc1CN1C[C@@H](N)C2(CCC2)C1 1615058237 MNOGMELPMRGUJR-GFCCVEGCSA-N 235.331 1.550 0 50 BDAA CN1C(=O)CC[C@H](C(=O)O)[C@H]1c1ccccc1 13718796 AHVBATBBFVYBGJ-CMPLNLGQSA-N 233.267 1.681 0 50 BDAA biogenic CCc1c(C(=O)O)nnn1-c1ccccc1C 11888121 ZRWXSEGYQIRLAV-UHFFFAOYSA-N 231.255 1.836 0 50 BDAA O=C1CCCN1c1ccc([S@](=O)O)cc1 12341425 YQXNTSXVNWQAOX-UHFFFAOYSA-N 225.269 1.394 0 50 BDAA CN(C)CCc1cn(C)c2cccc(O)c12 13985099 MZZRFEIDRWKTKJ-UHFFFAOYSA-N 218.300 1.988 0 50 BDAA in-vivo CS(=O)(=O)c1ccc(CCC(=O)O)cc1 154306 ZZZBVBATZOAPQB-UHFFFAOYSA-N 228.269 1.107 0 50 BDAA in-vitro COc1ccc2[nH]c3c(c2c1)CCN[C@H]3C(=O)O 120368 GHEBCEHFQAHKRP-GFCCVEGCSA-N 246.266 1.448 0 50 BDAA biogenic,in-vitro N[C@@H](CC(=O)O)Cc1cc(F)c(F)cc1F 4242017 KEFQQJVYCWLKPL-ZCFIWIBFSA-N 233.189 1.448 0 50 BDAA in-vitro C=CC(=O)NCc1ccnc(C2CC2)c1 820437470 KYVXIBDATCYGFH-UHFFFAOYSA-N 202.257 1.761 0 50 BDAA CCc1cc(N[C@H]2CCC[C@H]2CO)nc(C)n1 227866024 ANBDCLQGTNTEBX-JQWIXIFHSA-N 235.331 1.920 0 50 BDAA C[C@@H](C(N)=O)N1CCOC2(CCCCCC2)C1 119580903 YSWQUNPAPVWUIR-NSHDSACASA-N 240.347 1.285 0 50 BDAA CCO[C@H]1C[C@@H]1C(=O)NC(C)(C)CCC(=O)O 236954285 WKVYURLCPUKPSX-IUCAKERBSA-N 243.303 1.171 0 50 BDAA COc1cc(CN2C(=O)[C@H](C)[C@@H](C)C2=O)ccn1 330507400 MTQOSLHJQZJWES-RKDXNWHRSA-N 248.282 1.231 0 50 BDAA C[C@H](c1ccccc1)C(C(=O)O)C(=O)O 333421 AHWJRDQVJRKCPR-SSDOTTSWSA-N 208.213 1.576 0 50 BDAA CCn1c[n+](CC)c(=O)cc1-c1ccccc1 2575607 ALCSFRSZJMRMJP-UHFFFAOYSA-N 229.303 1.843 0 50 BDAA O=C(Cc1ccccc1)NC[C@@H]1CCCO1 101315 GLRRFYMIFNCWSD-LBPRGKRZSA-N 219.284 1.524 0 50 BDAA CC(C)(C)NC(=O)NCc1cccnc1 136899 URWMXBXICDUFAI-UHFFFAOYSA-N 207.277 1.679 0 50 BDAA CCc1ccc(C=C(C(=O)O)C(=O)O)s1 192779 RHEPESULEWGSMM-UHFFFAOYSA-N 226.253 1.863 0 50 BDAA COC(=O)[C@H](NC(=O)C1CCCCC1)C(C)C 405862 FZXIABINQUKKEC-LLVKDONJSA-N 241.331 1.881 0 50 BDAA CC1(C)OC(=O)C[C@@H]1C(=O)NCc1ccccc1 441640 AVTNSJZYFPSBAH-LLVKDONJSA-N 247.294 1.645 0 50 BDAA CN(C)c1ccc(N2C(=O)CCC2=O)cc1 610922 UBDSLBADQDNRHJ-UHFFFAOYSA-N 218.256 1.406 0 50 BDAA N[C@H](CO)[C@@H](O)c1ccc(-c2ccccc2)cc1 1601469 KCNCKSOQGJUYPZ-CABCVRRESA-N 243.306 1.707 0 50 BDAA COC(=O)c1cc(-c2cnn(C)c2C)on1 2538876 VHIMARBQAIJXFR-UHFFFAOYSA-N 221.216 1.170 0 50 BDAA Cc1ccc2oc(=O)c(C=O)c(O)c2c1 2583691 GNJLDOHIPVFYTM-UHFFFAOYSA-N 204.181 1.620 0 50 BDAA Cc1ccc(C(=O)NCCO)cc1Cl 2938667 MYBUHJOLQOEPFY-UHFFFAOYSA-N 213.664 1.371 0 50 BDAA CN(Cc1ncc[nH]1)C(=O)c1cc(C2CC2)n[nH]1 67515343 XKZDLFWITVUSNQ-UHFFFAOYSA-N 245.286 1.282 0 50 BDAA CCOC(=O)CN(Cc1ccccc1)C(C)=O 67112875 KOYIARBFALHUGZ-UHFFFAOYSA-N 235.283 1.598 0 50 BDAA O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1ccco1 621487 DTJGUILAUUDBMM-UHFFFAOYSA-N 243.222 1.702 0 50 BDAA CCCn1c(S)nc2cn(CC)nc2c1=O 2537722 GBDYECQZAUIRQH-UHFFFAOYSA-N 238.316 1.312 0 50 BDAA COC(=O)C1=CC=CC=C(C(=O)OC)CC1 39215943 VRKXELJLNLYDNL-UHFFFAOYSA-N 222.240 1.535 0 50 BDAA Cn1ncc(C(=O)NC2CC2)c1-n1cccc1 30859823 IIIMTGLTQAAMFO-UHFFFAOYSA-N 230.271 1.103 0 50 BDAA CCCCc1nc(C(=O)OC)c(C(=O)OC)[nH]1 34412421 XODOWGJPVFJPEU-UHFFFAOYSA-N 240.259 1.326 0 50 BDAA CC[C@@H]1N=C(O)N(CC[C@@H]2CCCCO2)C1=O 329782165 NTNFMNGABYFDKZ-UWVGGRQHSA-N 240.303 1.480 0 50 BDAA C[C@@H]1CO[C@H](CO)CN1C(=O)OC(C)(C)C 88093349 QGEFRGPCFOEDNF-BDAKNGLRSA-N 231.292 1.003 0 50 BDAA COC(=O)c1ccc(S(C)(=O)=O)cc1Cl 44200204 OIMATTRWVJIHBF-UHFFFAOYSA-N 248.687 1.530 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2CCNCC[C@H]2C1 43214580 SXVYKJHEKCFXFM-PHIMTYICSA-N 240.347 1.853 0 50 BDAA O=Cc1ncc(I)s1 85352197 SMIRJKYJGSAUNO-UHFFFAOYSA-N 239.037 1.560 0 50 BDAA COc1nc(Br)ccc1CN 95830234 NOTNZNQRYKOSCL-UHFFFAOYSA-N 217.066 1.311 0 50 BDAA N[C@@H]1CCCN(C2CSCCSC2)C1 238679309 OHGKAYHTVKZZGJ-SECBINFHSA-N 232.418 1.258 0 50 BDAA CC(C)(C)OC(=O)N1CCNC[C@@H](F)C1 91302542 BAKGBADRUJJHIM-MRVPVSSYSA-N 218.272 1.165 0 50 BDAA CCOc1cncc(CN=c2[nH]nc(CC)o2)c1 622002759 XOQFZOYPFYLXCX-UHFFFAOYSA-N 248.286 1.460 0 50 BDAA Cc1nc(=NC(=O)[C@@H]2CC[C@@H]3C[C@@H]32)s[nH]1 1875293632 XEURBALZCAGTKS-PRJMDXOYSA-N 223.301 1.253 0 50 BDAA O=C(Nc1nncs1)[C@@H]1CC[C@H]2C[C@@H]1CO2 1875274230 WPNHYRMOMOWXQP-GJMOJQLCSA-N 239.300 1.292 0 50 BDAA CC(C)(N)/C=C/C(=O)NC/C=C/C1CC1 1875279283 LIFRYSLCWWCQHQ-DYWGDJMRSA-N 208.305 1.362 0 50 BDAA C=CC(=O)NC[C@H](OC)C1CC(F)(F)C1 1875369073 PIMRXFCTMBTXQE-QMMMGPOBSA-N 219.231 1.349 0 50 BDAA Oc1ccc(-c2nc(O)c3cscc3n2)nn1 1875339649 SCGWUQCNMFCINM-UHFFFAOYSA-N 246.251 1.560 0 50 BDAA CCOC(=O)c1cnn2ccc(Cl)nc12 72232917 UOZKVCQDLXBWBG-UHFFFAOYSA-N 225.635 1.559 0 50 BDAA in-vitro Cc1cnc(N[C@@H](CO)CC(C)(C)C)nc1 270225255 IHNUCAGIJPFRRX-SNVBAGLBSA-N 223.320 1.994 0 50 BDAA C[C@@H](C(=O)O)[C@@H](C)C(=O)NCC(C)(C)C1CC1 725263320 JFVMJLXMNIEOLE-RKDXNWHRSA-N 241.331 1.896 0 50 BDAA CCc1n[nH]c(NC(=O)[C@@H]2CCCO[C@H]2C)n1 189456611 JOIMJFRHKSLFKD-JGVFFNPUSA-N 238.291 1.121 0 50 BDAA CN1CCC(C(=O)NC2CCCC2)CC1 72408921 DFENARNZPQVPQO-UHFFFAOYSA-N 210.321 1.387 0 50 BDAA COCc1ccc(C(=O)N[C@H]2C=CCC2)o1 855421055 JJIRQCXJKVHCKL-VIFPVBQESA-N 221.256 1.874 0 50 BDAA COc1cc(C(=O)O)cc2c1O[C@@H](C)C2 7978524 FNGZHLBOFSICNM-LURJTMIESA-N 208.213 1.717 0 50 BDAA in-vitro CCNC1CCN(C(=O)OC(C)(C)C)CC1 12955315 SRDSJYNZSNVSGS-UHFFFAOYSA-N 228.336 1.995 0 50 BDAA in-vitro Cc1c(Br)cnc(N)c1N 21981768 FYWHWEYTENZRRF-UHFFFAOYSA-N 202.055 1.317 0 50 BDAA in-vitro Cc1cnc(CN[C@@]23CCC[C@H]2NCC3)nc1 1615056829 AVRZWEXIGIJBMA-DGCLKSJQSA-N 232.331 1.159 0 50 BDAA CCOC(=O)[C@H](O)c1ccc(Cl)cc1 35287496 NMKKKUVPOGMEJL-SECBINFHSA-N 214.648 1.937 0 50 BDAA in-vitro CC[C@@H]1CN(c2ncc(C(C)=O)c(C)n2)CCN1 1772701398 OCXGYFKRIIODQY-LLVKDONJSA-N 248.330 1.176 0 50 BDAA C[C@@]12C[C@@H]1CN(C(=O)c1cn3ccsc3n1)C2 1772805795 SHPKSVUQTMDFJG-PELKAZGASA-N 247.323 1.878 0 50 BDAA CC[C@@H](Oc1ccc(C)c(C)c1)C(N)=O 16604489 CMYUVKFZFVKGRN-LLVKDONJSA-N 207.273 1.946 0 50 BDAA CNC(=O)CCN[C@@H](C)c1ccccc1 6183084 PBGCDCYQKSRETP-JTQLQIEISA-N 206.289 1.473 0 50 BDAA Cn1nc(OCCOc2ccccc2)ccc1=O 2482547 HKPGLSSBPGHCCO-UHFFFAOYSA-N 246.266 1.238 0 50 BDAA O=C1Nc2c(cccc2C(F)(F)F)C1=O 2487385 MXLDJTXXAYVWDF-UHFFFAOYSA-N 215.130 1.840 0 50 BDAA in-vivo COc1cccc(OC(C)(C)C(=O)O)c1 2557835 QJUAQHVOCKJYLS-UHFFFAOYSA-N 210.229 1.937 0 50 BDAA in-vitro CCOC(=O)[C@](F)(OCC)C(F)(F)F 3126186 QOJXQRSCNVLGPK-LURJTMIESA-N 218.146 1.814 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CC[C@H]2NC[C@H]2C1 12506753 TUIAJQPTVCSWOB-DTWKUNHWSA-N 212.293 1.215 0 50 BDAA in-vitro C=CC(=O)NC12CC(C(F)(F)F)(C1)C2 820436649 FYZCTOZDPYDARL-UHFFFAOYSA-N 205.179 1.774 0 50 BDAA CC1(C)C[C@@H]1C(=O)N1CC[C@](F)(C(=O)O)C1 261576042 KBGTYKXKBOTWRH-RDDDGLTNSA-N 229.251 1.058 0 50 BDAA Cc1nscc1C(=O)N[C@H]1C[C@@H](C(=O)O)C1 263345166 TWPAKDFCDLGELH-KNVOCYPGSA-N 240.284 1.045 0 50 BDAA c1cn2c(n1)CC[C@H](CNCC1CCOCC1)C2 328656946 ZVKBSRXMQXPFBC-CYBMUJFWSA-N 249.358 1.462 0 50 BDAA OC[C@H]1CCCN1C[C@H]1CCCC1(F)F 336144596 GYGPZKMKPGLRHK-NXEZZACHSA-N 219.275 1.879 0 50 BDAA O=C([C@@H]1CCc2c[nH]nc21)N1CC[C@@H]2C[C@@H]2C1 2325766579 VXDMZWOYUZBHKU-FBIMIBRVSA-N 231.299 1.308 0 50 BDAA Oc1nc(Cc2cnc[nH]2)nc2ccc(F)cc12 2325776498 RKHSGGUUQLLRJM-UHFFFAOYSA-N 244.229 1.788 0 50 BDAA Cc1nc(-c2ccnc(NC(=O)C3CC3)c2)n[nH]1 910111527 VRUXFGSDAFRUPM-UHFFFAOYSA-N 243.270 1.524 0 50 BDAA CCc1nc(-c2ccccc2C(=O)O)no1 2325712154 YDDHCUPFCSOJKF-UHFFFAOYSA-N 218.212 1.997 0 50 BDAA Nc1cccc(CC(=S)N2CCOCC2)c1 78084 AFKZJOCDRCJVRU-UHFFFAOYSA-N 236.340 1.471 0 50 BDAA C[C@H]1CCC[C@H](N2CCN(C=O)CC2)C1 220377 NZYWGSAPGWWQQO-RYUDHWBXSA-N 210.321 1.339 0 50 BDAA Oc1cccc(CN2CCSCC2)c1 237165 NSDQSEGFFDPDRA-UHFFFAOYSA-N 209.314 1.941 0 50 BDAA CN(C)S(=O)(=O)Nc1ccccc1F 373181 FTUCLBAASWYMKI-UHFFFAOYSA-N 218.253 1.044 0 50 BDAA CC(=O)Nc1c(C)ccc2nsnc12 526492 YXYMSMSVXNBMRW-UHFFFAOYSA-N 207.258 1.958 0 50 BDAA O=C(NCCO)c1ccc(Cl)cc1Cl 2508536 XLDWVZONXJRQIQ-UHFFFAOYSA-N 234.082 1.716 0 50 BDAA COC(CCCCC(OC)OC)OC 2149874 RLIGZIPVXNQITD-UHFFFAOYSA-N 206.282 1.785 0 50 BDAA O=C(CCCCC(=O)NC1CC1)NC1CC1 2750089 BHQDFPRHTCIAGO-UHFFFAOYSA-N 224.304 1.104 0 50 BDAA N=c1[nH]nc(-c2ccc(-c3cccc(N)c3)o2)[nH]1 2356146024 OFDQCCHBBRJVCX-UHFFFAOYSA-N 241.254 1.726 0 50 BDAA CCNC(=O)CNC(=O)OCc1ccccc1 3112442 UGAMNTGMICNTPS-UHFFFAOYSA-N 236.271 1.049 0 50 BDAA CC(=O)Nc1ccc(SCC(=O)O)cc1 3887068 CLURNAHOBWGZHV-UHFFFAOYSA-N 225.269 1.822 0 50 BDAA O=C(O)[C@H](O)c1cccc(Br)c1 4241859 CBEMVOYIUQADIA-SSDOTTSWSA-N 231.045 1.567 0 50 BDAA CCN(C)C[C@H]1CCN(c2ccc(F)cn2)C1 225821486 SHXUUKGZFKKQOT-LLVKDONJSA-N 237.322 1.999 0 50 BDAA O=C1NCCc2cc(Br)sc21 51943943 WCHRPSHIMRQFRS-UHFFFAOYSA-N 232.102 1.797 0 50 BDAA O=C(O)[C@@H]1CN(Cc2ccccc2)CCC1=O 100236173 VCQNFTHBRZIIOF-LLVKDONJSA-N 233.267 1.162 0 50 BDAA CC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1CO 67173974 KQLZXWXCBWPDAD-ZETCQYMHSA-N 237.246 1.623 0 50 BDAA CSCC[C@H](N)C(=O)OC(C)(C)C 57358674 MOJADIHIJINDQF-ZETCQYMHSA-N 205.323 1.409 0 50 BDAA Cc1cnc(NC(=O)c2cccnc2S)[nH]1 135635720 XTCBUHLVBNSATN-UHFFFAOYSA-N 234.284 1.654 0 50 BDAA Cc1cc(C)n([C@@H]2CCN(Cc3ncc[nH]3)C2)n1 67514351 PDAAGDBXGPBZQP-GFCCVEGCSA-N 245.330 1.670 0 50 BDAA CC(C)(C)OC(=O)N1CC2(CC[C@H]2C(=O)O)C1 306145442 FMXDCKXALFUSRR-QMMMGPOBSA-N 241.287 1.718 0 50 BDAA CC[C@H](C)[C@H](OC)C(=O)Nc1cn[nH]c1 331040186 PZWZGWMEFZEOGV-CBAPKCEASA-N 211.265 1.409 0 50 BDAA COc1ccccc1[C@@H]1[C@H](C(=O)O)CC(=O)N1C 40162857 PIIHILKJSXOOPP-BXKDBHETSA-N 249.266 1.299 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@@H]2NCCC[C@@H]21 82359764 XEDSJRNOTLOESP-UWVGGRQHSA-N 226.320 1.748 0 50 BDAA O=C1NCC[C@@H]1Nc1ccc(Cl)cc1F 179037639 PPZXYOHQMAYVKZ-VIFPVBQESA-N 228.654 1.780 0 50 BDAA Cc1nc([C@H]2CCCN2Cc2nccs2)n[nH]1 97568804 NYURZEVYPJOLPZ-SECBINFHSA-N 249.343 1.907 0 50 BDAA O[C@H]1CCN(c2ccnc(-c3ccsc3)n2)C1 97637977 WAJCGCPTHMSBHL-JTQLQIEISA-N 247.323 1.776 0 50 BDAA CN(C)C(=O)c1ccccc1-c1ccnn1C 426633943 NOWURPOBHHAAEC-UHFFFAOYSA-N 229.283 1.789 0 50 BDAA O=C1N[C@@H](c2ccccc2)C(=O)N2CCCC[C@H]12 94438289 SHRQMNWXXDDAON-NEPJUHHUSA-N 244.294 1.239 0 50 BDAA Fc1ccc(CCNC(=S)NC2CC2)cc1 613575 ARVVLMMEYIIVID-UHFFFAOYSA-N 238.331 1.995 0 50 BDAA CCC[C@H](NC(=O)COC)c1nccn1C 534589127 MRIOYZWQUQCVKG-VIFPVBQESA-N 225.292 1.024 0 50 BDAA COc1ccc(C)cc1-c1nc(C(=O)O)nn1C 534631809 TYYLWRNYPRKILO-UHFFFAOYSA-N 247.254 1.497 0 50 BDAA CCOC(=O)[C@@](N)(c1ccccc1)C(F)(F)F 260805045 WFLKTRJIVUPAQN-JTQLQIEISA-N 247.216 1.966 0 50 BDAA CN(CC1(C)COC1)C(=O)[C@H]1CC[C@H](O)CC1 584894213 ZQQNHKSFZDQPAT-XYPYZODXSA-N 241.331 1.032 0 50 BDAA CNC(=O)[C@@]1(Cc2ccc(F)cc2)CCCO1 1875280178 YNFRUOYXKSWHIB-ZDUSSCGKSA-N 237.274 1.663 0 50 BDAA C=CC(=O)Nc1onc(C(=O)OCC)c1C 1875387847 AOCCUMCUWVHYLQ-UHFFFAOYSA-N 224.216 1.284 0 50 BDAA C[C@H](CN1CCC(=O)N(C)CC1)c1ccccc1 14996823 VJSNDHAJYMMACG-CYBMUJFWSA-N 246.354 1.954 0 50 BDAA C=CC(=O)Nc1ccc([C@H](C)CC(N)=O)cc1 1335865832 CKGVXEDRPLGWJS-SECBINFHSA-N 232.283 1.790 0 50 BDAA CNc1ccccc1CNCc1cnn(C)n1 902562438 FMZFCALTVKJNSN-UHFFFAOYSA-N 231.303 1.147 0 50 BDAA COC(=O)C1(C(=O)OC)Cc2ccccc2C1 85479250 PGPSCACBHUTBEE-UHFFFAOYSA-N 234.251 1.118 0 50 BDAA in-vitro CCOC(=O)CN1Cc2ccccc2OC[C@H]1C 272898056 FVNICDRZTJGKIR-LLVKDONJSA-N 249.310 1.833 0 50 BDAA CCB(CC)OC(=O)[C@H](N)CSCSC 169873159 KHTYDIWVWNKLKJ-MRVPVSSYSA-N 249.210 1.942 0 50 BDAA COC(=O)C(C)(C)CCN1CCC[C@@H]1CO 170089046 PZDCKUDBFOASJL-SNVBAGLBSA-N 229.320 1.032 0 50 BDAA CC(C)(C)n1ccnc1SC[C@@H](O)CO 170626946 SDLYBPBWROITGD-QMMMGPOBSA-N 230.333 1.083 0 50 BDAA Cc1ccc(NCC2(C)COC2)cc1C(N)=O 279510939 RQHOWEQXXNYFMJ-UHFFFAOYSA-N 234.299 1.542 0 50 BDAA CC[C@H](N=c1nc(C2CCC2)[nH]o1)C(=O)O 647458438 HWVSKEIYIBPNSX-ZETCQYMHSA-N 225.248 1.034 0 50 BDAA C=Cc1ccc(N2CCN(C)[C@H](CCO)C2)nc1 1506415059 UHFUPWZTUDVNFI-CYBMUJFWSA-N 247.342 1.227 0 50 BDAA O=C1N[C@H]2C[C@@H]1N(Cc1cc3ccccc3o1)C2 1857695402 IJDGPFKTEBJZGL-JQWIXIFHSA-N 242.278 1.506 0 50 BDAA Cn1nc(O)c2c1CN(C1CCCC1)CC2 931194495 IKFWYJKHGPKQNB-UHFFFAOYSA-N 221.304 1.426 0 50 BDAA c1cn(CCCN2CCC[C@@]3(CCNC3)C2)cn1 1506421014 DCLLYSBWIDWBLX-AWEZNQCLSA-N 248.374 1.349 0 50 BDAA Cc1ccc(NC(=O)[C@@H]2CCC(=O)N2)cc1 6658230 IFKQEVOQCJUMIX-JTQLQIEISA-N 218.256 1.212 0 50 BDAA in-vitro O=C(Nc1cccnc1)[C@H]1C[C@@H]1C(F)F 334231544 UQTJSBYXNHUMNN-YUMQZZPRSA-N 212.199 1.921 0 50 BDAA C[C@H](CNCC1(O)CCOCC1)c1ccccc1 162275957 XKVSEANGMROMOD-CYBMUJFWSA-N 249.354 1.921 0 50 BDAA C[C@H](Oc1ccc(F)cc1F)C(N)=O 12380305 MIRDRIWXXRSWCU-YFKPBYRVSA-N 201.172 1.217 0 50 BDAA O=S1(=O)C=C[C@H]2ON=C(c3ccccc3)[C@H]21 16623500 KEHYHECISFPVOO-KOLCDFICSA-N 235.264 1.100 0 50 BDAA CC(C)n1ncc(C(=O)O)c1Br 162124345 QGQACUIGGOSGPU-UHFFFAOYSA-N 233.065 1.925 0 50 BDAA O=C(O)c1c(F)c(F)c(C(=O)O)c(F)c1F 56396 WFNRNCNCXRGUKN-UHFFFAOYSA-N 238.092 1.639 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CC[C@H]2CNC[C@@H]2C1 4203953 LRTPRHCNWAEZBN-VHSXEESVSA-N 226.320 1.463 0 50 BDAA in-vitro O=C(O)[C@H]1CCC(=O)N(C2CCCC2)C1 12343485 MITBXWOAYZPGJN-QMMMGPOBSA-N 211.261 1.252 0 50 BDAA in-vitro C1CCc2nnc(C3CCNCC3)n2CC1 14988364 DVTCCRCRTAQHFQ-UHFFFAOYSA-N 220.320 1.472 0 50 BDAA in-vitro CC(C)OCCC(=O)N1CC[C@](C)(C(=O)O)C1 236787651 YGWJMOUWOUUFAK-LBPRGKRZSA-N 243.303 1.125 0 50 BDAA CC(C)[C@H](CO)CNC(=O)[C@@H]1CCO[C@H](C)C1 330675240 JBHXVCQAZLVYDM-UTUOFQBUSA-N 243.347 1.182 0 50 BDAA C[C@H]1CCCN(Cc2cccnc2)[C@H]1CO 335909537 XRYVWTACDBRXSH-AAEUAGOBSA-N 220.316 1.674 0 50 BDAA Cc1occc1-c1noc([C@]23CC[C@H]2CNC3)n1 1615541494 QTJARYVFKBFPJP-ZANVPECISA-N 245.282 1.889 0 50 BDAA CC[C@@H](C)NC1=NS(=O)(=O)c2ccccc21 148157 MGIRBANNLABJTP-MRVPVSSYSA-N 238.312 1.524 0 50 BDAA Cc1sc2ncn(CC(=O)O)c(=O)c2c1C 279657 NBUKSDVQXRNITA-UHFFFAOYSA-N 238.268 1.159 0 50 BDAA COC(=O)C[C@H](O)[C@H]1CCOC(C)(C)C1 759369 DGNIFLSWIJRBGG-IUCAKERBSA-N 216.277 1.116 0 50 BDAA CCc1cc2c(=O)n(N)c(C)nc2s1 1498273 KIATWTCBALKJAP-UHFFFAOYSA-N 209.274 1.043 0 50 BDAA C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1N 2509806 DUBXUUPBIKNFEA-HTQZYQBOSA-N 200.282 1.201 0 50 BDAA CC(=O)c1cccc(NC(=O)C(=O)NC2CC2)c1 4839246 PQIFSCMAAXLTGR-UHFFFAOYSA-N 246.266 1.106 0 50 BDAA COc1cccc(C=O)c1OCCCN(C)C 4842292 IOSXILJZFQRXMC-UHFFFAOYSA-N 237.299 1.838 0 50 BDAA COc1ccc(O[C@@H](C)C(=O)NC2CC2)cc1 6061914 VPXODKNHORHDBK-VIFPVBQESA-N 235.283 1.741 0 50 BDAA O=C(Nc1nc2c(s1)COCC2)NC1CC1 225397373 GQTOVVHWQPVJTI-UHFFFAOYSA-N 239.300 1.500 0 50 BDAA CC(=O)N(C)Cc1cc2ccc(C)cc2[nH]c1=O 8989760 PYOOFUAGHNOUTC-UHFFFAOYSA-N 244.294 1.815 0 50 BDAA CC(C)C[C@@H]1C(=O)N(c2ccncn2)C(=O)N1C 225560424 SHMKRTQAKRMNMN-SECBINFHSA-N 248.286 1.290 0 50 BDAA CC(=O)N[C@H](c1nc(CC(C)C)n[nH]1)C(C)C 65460711 QYFYJEIKNKVSHD-NSHDSACASA-N 238.335 1.836 0 50 BDAA COc1ccc(OC)c(-c2n[nH]cc2C=O)c1 9189810 KCSSPFHUWREFSY-UHFFFAOYSA-N 232.239 1.906 0 50 BDAA CCc1ccc(N[C@H]2CC(=O)NC2=O)cc1 101128353 YXAJXFRABJGARZ-JTQLQIEISA-N 218.256 1.076 0 50 BDAA COc1cccc2c(C(=O)O)ccnc12 26475378 NEBCNIRZMNKUQQ-UHFFFAOYSA-N 203.197 1.942 0 50 BDAA C[C@@H]1CNCCN(C(=O)OC(C)(C)C)C1 67175853 KPOYZVQMOOKKQV-SECBINFHSA-N 214.309 1.463 0 50 BDAA CCOC(=O)c1ccnc(O)c1C(F)(F)F 309173217 RXLBZLBYYRYWME-UHFFFAOYSA-N 235.161 1.983 0 50 BDAA Cc1ccccc1OCc1nnc(N)o1 26443176 DHGRLXSWTXUMMF-UHFFFAOYSA-N 205.217 1.539 0 50 BDAA Cc1cc(C)c(C[C@H](N)C(=O)O)c(C)c1 1584120 CRNOZLNQYAUXRK-NSHDSACASA-N 207.273 1.566 0 50 BDAA biogenic,in-vitro C#CCN1CCCC[C@@H]1C(=O)OC(C)(C)C 121525280 BGOHBGLMYVDXTO-LLVKDONJSA-N 223.316 1.816 0 50 BDAA c1cn(-c2ccc(-c3nn[nH]n3)cc2)cn1 4002549 WHAKQPDVCLWKOT-UHFFFAOYSA-N 212.216 1.052 0 50 BDAA COc1cc([C@H]2NCCS2)cc(OC)c1O 71785230 CKVKWCFSUZXDQQ-NSHDSACASA-N 241.312 1.744 0 50 BDAA Cc1cc(CNC(=O)[C@H]2CCCN2C)ccn1 334665196 DHOUGXZNNKLLCR-GFCCVEGCSA-N 233.315 1.100 0 50 BDAA COC(=O)c1cc([N+](=O)[O-])c(N)cc1Cl 219753975 SDLVVWSGANTRFZ-UHFFFAOYSA-N 230.607 1.617 0 50 BDAA C[C@@H]1CSCCN1C(=O)c1cc(F)c[nH]1 293209672 RBUVNXXAZLQMFN-SSDOTTSWSA-N 228.292 1.731 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2C[C@@H](N)[C@H]1C2 238856519 WDLJVXLPYIOWOZ-DJLDLDEBSA-N 212.293 1.343 0 50 BDAA C[C@@H]1CO[C@H](c2ccccc2)[C@@H](C)N1CC(=O)O 237536604 BPZCEEJRYFYWHQ-GYSYKLTISA-N 249.310 1.922 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H](CO)OCC12CC2 97463373 IKYQXSSDWRYNKR-SECBINFHSA-N 243.303 1.147 0 50 BDAA CC(C)NC(=O)[C@H](N)Cc1ccccc1 95210795 APBKTHZSPNCTEN-LLVKDONJSA-N 206.289 1.081 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@H](CN)[C@H](F)C1 95629881 PWWDRFMQLZQJAY-RKDXNWHRSA-N 232.299 1.540 0 50 BDAA OC[C@@H]1CNC[C@@H]1c1ccc(Cl)cc1 98089093 CAPQIHOUMBRMTA-GXSJLCMTSA-N 211.692 1.635 0 50 BDAA CNC(=O)C1CN(C/C(C)=C/c2ccccc2)C1 297391851 KMXUGESDZMJUDR-XYOKQWHBSA-N 244.338 1.768 0 50 BDAA CCn1c(C(=O)O)nc2cc(F)ccc21 255189635 RFEJQUUUJUVVAA-UHFFFAOYSA-N 208.192 1.894 0 50 BDAA CS(=O)(=O)C1(c2cccc(C(=O)O)c2)CC1 258251593 BARFVKUYHLQXFA-UHFFFAOYSA-N 240.280 1.419 0 50 BDAA Cc1ccc(CNC(=O)[C@@H](C)Cn2cccn2)o1 827628070 ORFXGJQFFLFDEL-JTQLQIEISA-N 247.298 1.737 0 50 BDAA CC(=O)N1CC(O[C@@H](C)C(F)(F)F)C1 1875271857 QAZUEXFNTLNJDP-YFKPBYRVSA-N 211.183 1.185 0 50 BDAA C[C@@H](Cc1ccccc1O)NCC(C)(C)O 1775992467 SSJAJXRKQSXWLC-JTQLQIEISA-N 223.316 1.684 0 50 BDAA COC(=O)[C@H]1C[C@H]1NC(=O)OC(C)(C)C 91252263 JYDFYTQQOAHATE-NKWVEPMBSA-N 215.249 1.073 0 50 BDAA in-vitro Cc1cc(=NC(=O)[C@H]2CCCO[C@@H]2C)c(C)c[nH]1 408474326 QBUYMCICUGNSMN-NEPJUHHUSA-N 248.326 1.874 0 50 BDAA Cc1ccoc1[C@@H](C)N[C@@H]1CCCCNC1=O 170072106 GNBKKNAVCPBHOV-GHMZBOCLSA-N 236.315 1.907 0 50 BDAA O=C(N=c1cc(CC2CC2)[nH][nH]1)C1CC1 636365510 YZTUYSSGJCCHOT-UHFFFAOYSA-N 205.261 1.133 0 50 BDAA O=c1c2sccc2ccn1CC1OCCO1 194734437 IWLFECXYRNKDKE-UHFFFAOYSA-N 237.280 1.436 0 50 BDAA CC[C@H](C)c1nnc2n1C[C@H](C(=O)OC)CC2 601045270 UTEROSLEDCBSTE-DTWKUNHWSA-N 237.303 1.527 0 50 BDAA Cc1n[nH]c(N[C@@H](C)c2ccccc2)nc1=O 8738847 GNOPNPLJPABZCQ-QMMMGPOBSA-N 230.271 1.646 0 50 BDAA O=C(CCC(F)(F)F)N1C[C@@H](F)C[C@H]1CO 347441411 VLTQEDDLKSOWDE-BQBZGAKWSA-N 243.200 1.260 0 50 BDAA Cc1cnc(C(=O)N2C[C@@H]3CC[C@]3(N)C2)cc1C 1615547723 VAJHCIVHAKWUCX-FZMZJTMJSA-N 245.326 1.262 0 50 BDAA CCc1ccc(OCCNC(C)=O)cc1 5911661 YWFLECPYRHCFIT-UHFFFAOYSA-N 207.273 1.764 0 50 BDAA C[C@@H](Cn1cncn1)C(=O)Nc1ccc(F)cc1 12383648 FXVDYVRVQNNFMM-VIFPVBQESA-N 248.261 1.692 0 50 BDAA CC[C@@H](Oc1ccccc1)C(=O)/N=c1\[nH]cn[nH]1 18190688 SQVZQJUUHCTTGC-SNVBAGLBSA-N 246.270 1.023 0 50 BDAA Cc1nsnc1C(=O)NCC1CCOCC1 1857694353 MKQVZXFCNXIVOK-UHFFFAOYSA-N 241.316 1.003 0 50 BDAA O=C(O)[C@@H]1C[C@@H](OCc2ccccc2)CN1 34770186 RJFJRYVMVNICCP-MNOVXSKESA-N 221.256 1.018 0 50 BDAA in-vitro C[C@@H]1CC[C@@H](C(=O)O)CN1CCCC(=O)O 1118177773 XPJCVYMWCBWYCX-RKDXNWHRSA-N 229.276 1.036 0 50 BDAA O=C(N[C@H]1C=CCC1)c1cc(O)nc(C2CC2)n1 855431396 ALGZCFDUKMKGQI-VIFPVBQESA-N 245.282 1.508 0 50 BDAA Cc1cc(CNC(=O)c2cc(F)ccc2O)n[nH]1 219275719 IQQNXWZRQILXRF-UHFFFAOYSA-N 249.245 1.493 0 50 BDAA Cc1cnc(C)c(N[C@H]2CCCCNC2=O)n1 5092673 MQMLLCBILDEUNT-JTQLQIEISA-N 234.303 1.174 0 50 BDAA O=C1CC[C@H](C(=O)N2CC[C@@H]3CCCC[C@H]32)N1 685945235 ANUCTJIIJXAYNU-HBNTYKKESA-N 236.315 1.056 0 50 BDAA c1cc2c(cn1)CCC[C@@H]2NC[C@@H]1COCCO1 934081575 FUCPDEBOYXMRIC-OCCSQVGLSA-N 248.326 1.464 0 50 BDAA COCC(=O)Oc1ccc2c(C)cc(=O)oc2c1 149515 WELCJNYNJQVGSJ-UHFFFAOYSA-N 248.234 1.653 0 50 BDAA Nc1nnc(COc2ccc(F)cc2)s1 434281 SVNPWCSNDSNTHX-UHFFFAOYSA-N 225.248 1.838 0 50 BDAA c1ccc(-c2csc(-n3cnnn3)n2)cc1 3204697 YOQYFXSZGBJAJZ-UHFFFAOYSA-N 229.268 1.786 0 50 BDAA COc1ccc(-c2cc(C(=O)O)[nH]n2)cc1 3882498 VHWPBROOEIJLIW-UHFFFAOYSA-N 218.212 1.784 0 50 BDAA in-vitro O=C1NC(=O)[C@]23C=CC=C[C@@]12CCCC3 101046001 PKGCQBCQBYRTPK-VXGBXAGGSA-N 203.241 1.316 0 50 BDAA COC1([C@@H](C)NC(=O)C(C)(C)C)CCOCC1 421729781 RPQNLODMRPAJFS-SNVBAGLBSA-N 243.347 1.733 0 50 BDAA Cc1c[nH]nc1NC(=O)Nc1ccccn1 172317796 SYAQSWJPXZBKEJ-UHFFFAOYSA-N 217.232 1.757 0 50 BDAA CCc1noc(C)c1NC(=O)C[C@H]1CCCN1 125478679 GGRSCHSGZFXVQP-SECBINFHSA-N 237.303 1.626 0 50 BDAA CCOC1CC(C(=O)N2CC(OC(F)F)C2)C1 356747333 UNTIKAJQQHROHT-UHFFFAOYSA-N 249.257 1.252 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@H]([C@@H](F)C(=O)O)C1 258147867 ZTDXVQFLZHPSJK-JGVFFNPUSA-N 247.266 1.666 0 50 BDAA CCOCCn1c(=O)oc2cccnc21 330831477 YJFIYGZSWUAHFC-UHFFFAOYSA-N 208.217 1.026 0 50 BDAA Cc1cscc1NC(=O)N[C@@H]1CCCNC1 333204303 YPSVHJPNYWPNMC-SECBINFHSA-N 239.344 1.930 0 50 BDAA Cc1nnsc1CNC(=O)[C@@H](C)C1CCC1 333719276 HUYXLZDFHWYKDQ-ZETCQYMHSA-N 239.344 1.899 0 50 BDAA CCc1nc(CN(C)Cc2c(C)noc2C)n[nH]1 185178799 BERQKJLZQWDSGD-UHFFFAOYSA-N 249.318 1.604 0 50 BDAA Cc1c(F)cccc1NCc1cnnn1C 158625845 DEPBKKVHRKCOMU-UHFFFAOYSA-N 220.251 1.875 0 50 BDAA CCC1CN(C(=O)c2ccn(C(C)C)n2)C1 335106951 CAUAAWMUAYHAIV-UHFFFAOYSA-N 221.304 1.946 0 50 BDAA CSCCc1nc([C@@H]2CCOC2)no1 96160700 VDXNTHQFEMFKMR-SSDOTTSWSA-N 214.290 1.479 0 50 BDAA C[C@@H]1CCCC[C@H]1NC(=O)[C@H]1COCCO1 248770091 PSNOWUPTWRIQSD-GMTAPVOTSA-N 227.304 1.097 0 50 BDAA O=C(NCCn1cccc1)c1n[nH]c2c1CCC2 267152137 FADNJNHKGHDWOJ-UHFFFAOYSA-N 244.298 1.130 0 50 BDAA CC(C)(CN1CCCC1)NC(=O)c1cncnc1 457060702 XTPYPSYWGKNARD-UHFFFAOYSA-N 248.330 1.081 0 50 BDAA O=C(Nc1ccc2c(c1)OCCO2)C1CC1 143744 AITRFRZZOODCFA-UHFFFAOYSA-N 219.240 1.806 0 50 BDAA COCCNCCOc1cccc(Cl)c1 2930886 VIZKCZODURBFDP-UHFFFAOYSA-N 229.707 1.955 0 50 BDAA COC(=O)c1nnc(Cl)cc1Cl 64033651 MZEVRGMQXLNKEZ-UHFFFAOYSA-N 207.016 1.570 0 50 BDAA in-vitro CC(C)(C)OC(=O)N[C@@H]1CCNC[C@H]1F 66339514 MPIIBGAKGQZLDK-HTQZYQBOSA-N 218.272 1.211 0 50 BDAA in-vitro COc1nscc1[C@@H](C)NCc1cocn1 1875274005 VMNRUILBJLFCMW-SSDOTTSWSA-N 239.300 1.991 0 50 BDAA C=CC(=O)N1CCC[C@@H](CNC(=O)C(C)C)C1 1875365294 CJGCMGQIBHJKOV-NSHDSACASA-N 238.331 1.183 0 50 BDAA C=CC(=O)N[C@](C)(CO)Cc1ccc(F)cc1 1875367719 IBRNHQNIMPVBBT-ZDUSSCGKSA-N 237.274 1.421 0 50 BDAA CCc1cccc(NC(=O)COC)c1O 885639042 BNAZVULNUFDPRE-UHFFFAOYSA-N 209.245 1.540 0 50 BDAA CNC[C@H]1CCCN1C(=O)Cc1ccc(C)nc1 269186443 GLDASHBYNZASMT-CYBMUJFWSA-N 247.342 1.143 0 50 BDAA CO[C@@H]1CCCN1C(=O)OC(C)(C)C 44831809 DPXHOJKWWBPIKK-MRVPVSSYSA-N 201.266 1.990 0 50 BDAA in-vitro C[C@@H](Cc1cccnc1)NC(=O)c1cccn1C 889657861 PAITWJAWGIRZOU-NSHDSACASA-N 243.310 1.781 0 50 BDAA COc1cccc(C)c1CN1CC[C@@H](C(N)=O)C1 583651327 LDMPCSHHKVPCGQ-LLVKDONJSA-N 248.326 1.311 0 50 BDAA CCn1cc(OC(=O)c2cscn2)cn1 192019059 GFMPLEZRFOUMAQ-UHFFFAOYSA-N 223.257 1.579 0 50 BDAA CC(=O)Nc1ccc(S(C)(=O)=O)c(C)c1 345634 SJYDMRYFPWUZSY-UHFFFAOYSA-N 227.285 1.357 0 50 BDAA Cc1ccccc1-c1nccn1CCC(N)=O 1875244449 KZSVLEJDOFIAMD-UHFFFAOYSA-N 229.283 1.734 0 50 BDAA COc1ccc(-c2n[nH]c(N)n2)cc1OC 4388494 AHCGZNXGBCOYSI-UHFFFAOYSA-N 220.232 1.071 0 50 BDAA in-vitro COCCn1cc(CN[C@@]23CCCC[C@@H]2C3)cn1 631224653 CECKAQGULFTAKX-ZIAGYGMSSA-N 249.358 1.952 0 50 BDAA O=C(N[C@H]1CC[C@H](F)C1)c1ccncc1 334171207 BHNCHHMPNGVLRB-UWVGGRQHSA-N 208.236 1.702 0 50 BDAA NC(=O)N1CC[C@]2(CCc3ccccc3O2)C1 336021198 CZYYYSGARKOCRW-CYBMUJFWSA-N 232.283 1.535 0 50 BDAA O=C(O)[C@@H]1C[C@H](Cc2ccccc2)CN1 12648281 JQVMMZMKXGQVGQ-QWRGUYRKSA-N 205.257 1.292 0 50 BDAA in-vitro CC1(C)C[C@H](Cc2nc(=S)[nH][nH]2)C(=O)O1 5686078 SBDNCZFLQXTIDQ-YFKPBYRVSA-N 227.289 1.351 0 50 BDAA CCOc1ccccc1C(=O)Nc1nc[nH]n1 5907030 AWFQFPPCXGLIDN-UHFFFAOYSA-N 232.243 1.456 0 50 BDAA CN1CCCN(Cc2cccnc2)CC1 19831438 MLCGZBGCZPUQAU-UHFFFAOYSA-N 205.305 1.219 0 50 BDAA COC(=O)c1ccc(Br)c(O)c1 12471558 VYOFPLOREOHCDP-UHFFFAOYSA-N 231.045 1.941 0 50 BDAA in-vitro CC[C@@H](CCO)CNc1ccc2nc(C)nn2n1 252497008 PXJHJYIWVXGFEM-JTQLQIEISA-N 249.318 1.253 0 50 BDAA C[C@H](CC(=O)O)CC(=O)N1C[C@@H](C)C(F)(F)C1 1875290615 SQNXGOPWBGPBIT-JGVFFNPUSA-N 249.257 1.601 0 50 BDAA NCc1nnc(NC[C@@H]2CC23CCCCC3)o1 1772707307 NPMQGRMZIPCZSK-VIFPVBQESA-N 236.319 1.911 0 50 BDAA CCCCCNS(=O)(=O)c1c(N)noc1C 225548973 KPVMTGVGWKWSNV-UHFFFAOYSA-N 247.320 1.034 0 50 BDAA CCC[C@@H]1CCCN(C[C@@H](O)COCC)C1 229944464 XDIKIVYATUGJNT-CHWSQXEVSA-N 229.364 1.896 0 50 BDAA COCC(=O)N1CCC(C(F)F)CC1 307851245 FGSUNINPPDXCEY-UHFFFAOYSA-N 207.220 1.137 0 50 BDAA Cc1cc(CN(C)[C@H](CC(C)C)C(=O)O)no1 568404462 SPFJJTJBOGOWFP-LLVKDONJSA-N 240.303 1.914 0 50 BDAA CC(=O)c1ccc(NC(=O)CCC(=O)O)cc1 28116 HLGOIZJQTLJRAO-UHFFFAOYSA-N 235.239 1.693 0 50 BDAA C[C@H]1CC(=O)CCN1C(=O)c1ccccc1 52469 QAHSDYAKLVNWDV-JTQLQIEISA-N 217.268 1.880 0 50 BDAA CNC[C@H](O)COc1ccc(Cl)c(C)c1 227602 PMNMWNIKKYAVDP-VIFPVBQESA-N 229.707 1.608 0 50 BDAA O=c1c2cn[nH]c2nc(S)n1-c1ccccc1 6557730 PLUVWHRAFOQZME-UHFFFAOYSA-N 244.279 1.398 0 50 BDAA Cc1cn(C(=O)c2ccccc2)c(=O)[nH]1 9261816 MWIUUCNSWJHTNG-UHFFFAOYSA-N 202.213 1.173 0 50 BDAA CC(C)Nc1ncc(-c2nc(C3CC3)n[nH]2)cn1 65394186 KUSIMRIQQWFULE-UHFFFAOYSA-N 244.302 1.959 0 50 BDAA Oc1nc(-c2cnn3ccncc23)ncc1Cl 118372348 JJAQJDFHZXCPID-UHFFFAOYSA-N 247.645 1.545 0 50 BDAA O=C(O)c1cn(-c2ccc(F)c(Cl)c2)nn1 20429994 KNUIJMYOWVCLNT-UHFFFAOYSA-N 241.609 1.758 0 50 BDAA C=CC(=O)N[C@H](CC)C(OCC)OCC 145320371 MHXFVFMTJDZGGN-SECBINFHSA-N 215.293 1.466 0 50 BDAA CN(Cc1ccoc1)C(=O)c1ccc(=O)n(C)c1 216125442 FRNAVHCGSZRUGP-UHFFFAOYSA-N 246.266 1.251 0 50 BDAA CCC(=O)Nc1cc(C(=O)OC)ccc1OC 71754902 BBKSOPZLXDRADI-UHFFFAOYSA-N 237.255 1.830 0 50 BDAA Cc1cn2cc(C(=O)N3CC4(CC4)C3)sc2n1 334878850 JMEFJVNEHXIMMR-UHFFFAOYSA-N 247.323 1.940 0 50 BDAA CCN(CCO)c1cncc(Br)c1 157624994 GMHAOOIIMAAWTO-UHFFFAOYSA-N 245.120 1.663 0 50 BDAA CCN(C)c1nc(C)nc2c1cnn2C 72159144 HCXKVXSARSQWHW-UHFFFAOYSA-N 205.265 1.128 0 50 BDAA CCS(=O)(=O)N1CCC(F)(F)[C@@H](C)C1 336625001 DSKGMCFVQZOLDM-ZETCQYMHSA-N 227.276 1.313 0 50 BDAA Cc1noc(C)c1CCCNC(=O)c1ccc[nH]1 84807564 KZGNOUZEPCXCDH-UHFFFAOYSA-N 247.298 1.982 0 50 BDAA Cc1nc(N)c2cnn(-c3cccc(F)c3)c2n1 133826329 DMIZMQLZPIXCTO-UHFFFAOYSA-N 243.245 1.845 0 50 BDAA CC(C)c1nnc([C@H](C)NC(=O)c2cnc[nH]2)o1 221172422 ZGEJYJZBSPXERD-ZETCQYMHSA-N 249.274 1.407 0 50 BDAA Clc1cncc(I)n1 148953971 OVZLLWLBKKQGKP-UHFFFAOYSA-N 240.431 1.735 0 50 BDAA Cc1ccn(C[C@@H](O)C(C)(C)CN(C)C)n1 96027621 DWLDAVKVSDOPBS-LLVKDONJSA-N 225.336 1.140 0 50 BDAA Cc1cnc(N)nc1N1CCC[C@H](N(C)C)CC1 92046993 XCVUQWGISNSOGG-NSHDSACASA-N 249.362 1.288 0 50 BDAA COc1ccc(C2(N)CCNCC2)cc1 255190677 YSVILOHFFDBSCW-UHFFFAOYSA-N 206.289 1.233 0 50 BDAA OCCn1ccnc1-c1cccc2ccnn12 1940198020 IBUJPROZLXMBPD-UHFFFAOYSA-N 228.255 1.190 0 50 BDAA CC(C)CNc1nnc(-c2ccncc2)o1 585134507 XBOPCLHPWMDGSD-UHFFFAOYSA-N 218.260 2.200 0 50 BDAA Cn1ncc2c1CC[C@@H](F)[C@@H]2NCC(C)(C)O 1875280345 UYTALMBUVYLFKG-MWLCHTKSSA-N 241.310 1.106 0 50 BDAA CC1(C)[C@H]2C[C@](C(=O)O)(n3ccnc3)C[C@H]21 1875273886 BOXQJZYJNCWUOU-BZBKMWRSSA-N 220.272 1.729 0 50 BDAA N[C@H](c1ccns1)[C@]1(O)CCSC1 958528522 PTAIQMOHHBTHIG-SFYZADRCSA-N 216.331 1.011 0 50 BDAA C[C@H](NC(=O)c1cc(C2CC2)[nH]n1)c1cn[nH]c1 270447219 KLVLZXWROVCCJE-ZETCQYMHSA-N 245.286 1.501 0 50 BDAA C/C=C(\C)CNC[C@H]1CCN(CCOC)C1 952868052 ASBFPNYXOQAOQI-YKAQBRKTSA-N 226.364 1.511 0 50 BDAA NCC(=O)c1ccc(Br)c(F)c1 83324606 MAORYUGGHHRNAT-UHFFFAOYSA-N 232.052 1.730 0 50 BDAA in-vitro NC(=O)c1ccc(F)c(Br)n1 95616370 PGECOQRMDVLEPF-UHFFFAOYSA-N 219.013 1.082 0 50 BDAA in-vitro CC(C)(C)OC(=O)NC1(C(=O)O)CC(F)C1 95742932 IJKIYRATBCOEOV-UHFFFAOYSA-N 233.239 1.466 0 50 BDAA in-vitro C[C@]1(NC(=O)c2ccncn2)CCO[C@@H]1C1CC1 275020743 IIDQSPPUBCPXNF-YPMHNXCESA-N 247.298 1.164 0 50 BDAA Cc1cncc(NC(=O)[C@H]2C[C@H](F)CN2)c1 275618756 JUHDMEZTHOIRHB-WCBMZHEXSA-N 223.251 1.029 0 50 BDAA CO[C@H](C)C(=O)NCc1ccc(C(=O)O)cc1 168886726 CFWAYVLOKOVQMX-MRVPVSSYSA-N 237.255 1.036 0 50 BDAA Cc1ccc(F)cc1OCc1ncnn1C 170604880 PQZQSCJPGPIVCR-UHFFFAOYSA-N 221.235 1.842 0 50 BDAA O=C(NCCSC(F)(F)F)c1cn[nH]c1 193688718 NTIIHIXYVHMXGE-UHFFFAOYSA-N 239.222 1.393 0 50 BDAA O[C@@H](Cn1cc(C2CC2)nn1)c1ccccc1 585091506 MBUMIGILNLDTBD-ZDUSSCGKSA-N 229.283 1.889 0 50 BDAA C=CC(=O)N[C@@H]1C[C@H](OCC)C12CCC2 791373567 QHKJJWSYTQWUKM-ZJUUUORDSA-N 209.289 1.636 0 50 BDAA CC(C)(CO)[N@]1C[C@H]1C(=O)OCc1ccccc1 1857666400 KMFZGKVKVPQUGF-SWLSCSKDSA-N 249.310 1.185 0 50 BDAA COc1nc(C)cc(N2C[C@@H](O)C(C)(C)C2)n1 408452226 OONOKZXIUFPWHQ-SECBINFHSA-N 237.303 1.001 0 50 BDAA O=C(O)[C@H]1CC(=O)N(Cc2ccccc2F)C1 8016230 HLGLVJXDNAWXLZ-VIFPVBQESA-N 237.230 1.259 0 50 BDAA in-vitro O=C(NC1CC1)[C@@H]1CCCN1c1ccccn1 134892014 OVDIDMYMBNUIRN-NSHDSACASA-N 231.299 1.329 0 50 BDAA CCOC(=O)c1nnc(O)cc1C(F)(F)F 498050792 RIOCHPTXBVDIOF-UHFFFAOYSA-N 236.149 1.378 0 50 BDAA COc1ccc(N)cc1-c1nnc(C)o1 14987743 MHZFJWMRNDGLAD-UHFFFAOYSA-N 205.217 1.636 0 50 BDAA Cc1ccc(CNCCNC[C@H](C)O)cc1 19370650 HIWVTHJOUYZDGL-LBPRGKRZSA-N 222.332 1.055 0 50 BDAA CC(=O)c1cc(Cl)sc1S(N)(=O)=O 22002661 ODLFFSHLXVZFPY-UHFFFAOYSA-N 239.705 1.252 0 50 BDAA in-vitro Nc1ccc2n[nH]c(Br)c2c1 14983620 AOKHRTSXJINPPJ-UHFFFAOYSA-N 212.050 1.908 0 50 BDAA in-vitro Cc1cnc(-n2cnnc2)c(Br)c1 29866052 KDILRQFMVZUINC-UHFFFAOYSA-N 239.076 1.733 0 50 BDAA in-vitro O=C(NCc1cc(C2CC2)n[nH]1)c1cnsc1 1857694519 QQWGPVSNOBFLMZ-UHFFFAOYSA-N 248.311 1.674 0 50 BDAA C=CC(=O)N[C@@H](c1nnc2ccccn12)C(C)C 848979374 VCCVMCRZJBZXFW-GFCCVEGCSA-N 244.298 1.729 0 50 BDAA CCOCCN(C)C[C@H]1CCCN1C 328598759 OJQIDUJASQQVAK-LLVKDONJSA-N 200.326 1.049 0 50 BDAA C[C@H]1[C@@H](CO)CCN1C(=O)OC(C)(C)C 211378104 OUWUIWFTTCJNIM-DTWKUNHWSA-N 215.293 1.624 0 50 BDAA Fc1cccc(-n2cc(-c3cc[nH]n3)nn2)c1 2325776350 BUWZHXHMXNSZFC-UHFFFAOYSA-N 229.218 1.797 0 50 BDAA O=c1nc(-c2cc[nH]n2)[nH]c2ccccc12 2325776425 LSONEVIVHRXOKU-UHFFFAOYSA-N 212.212 1.313 0 50 BDAA C[C@H]1N[C@H](C(=O)O)Cc2c1[nH]c1ccccc21 37831 ZUPHXNBLQCSEIA-HQJQHLMTSA-N 230.267 1.828 0 50 BDAA endogenous,in-man CCOC(=O)C[C@@H](CN)c1ccccc1 1853565 ADSZNFBIRHALJL-NSHDSACASA-N 207.273 1.682 0 50 BDAA CCCCNC[C@H](O)c1ccc(O)cc1 2492141 RDUHXGIIUDVSHR-LBPRGKRZSA-N 209.289 1.815 0 50 BDAA biogenic,in-man NC(=O)c1cc(-c2csc(N)n2)ccc1O 3878852 ICWYTLUIOHVZIR-UHFFFAOYSA-N 235.268 1.197 0 50 BDAA Cc1cc(F)cc(C(=O)N[C@H](C)CC(=O)O)c1 135180341 VSQWEWYNDHPCBP-MRVPVSSYSA-N 239.246 1.727 0 50 BDAA Cc1nc(C(=O)NCc2ccncc2)co1 22606317 PJSJKPFJKOIHRM-UHFFFAOYSA-N 217.228 1.308 0 50 BDAA NC(=O)c1ccc(N2CC[C@H]3CCCC[C@H]32)nn1 230144246 UOJRLAPGGDVPHT-MWLCHTKSSA-N 246.314 1.344 0 50 BDAA CN(N)c1snnc1-c1ccccc1 1400929 YLSDTESWTKFQHH-UHFFFAOYSA-N 206.274 1.515 0 50 BDAA CC(C)(C)OC(=O)N[C@]1(C(=O)O)CC[C@H]2C[C@@H]21 253183351 KOSVYFCNHQQNBU-YVZVNANGSA-N 241.287 1.764 0 50 BDAA CN(C)CCCN1CCC(=O)[C@@H]2CCCC[C@H]21 216059209 XRHMZCPDNZTCHO-CHWSQXEVSA-N 238.375 1.772 0 50 BDAA Nc1nccnc1C(=O)NCCC1=CCCC1 152452738 DYDHQOKDUBBIQD-UHFFFAOYSA-N 232.287 1.289 0 50 BDAA COCc1ccc(CNC2(CO)CCC2)o1 124478169 ZJEBNHBXSICEFD-UHFFFAOYSA-N 225.288 1.431 0 50 BDAA COC(=O)Cc1ccc2c(c1)OC(C)(C)C(=O)N2 79065041 UWQNYPXWJSCCOX-UHFFFAOYSA-N 249.266 1.512 0 50 BDAA O=C(/C=C/c1ccco1)N1CC[C@](O)(C2CC2)C1 373248835 CPTZOVOLCIXBCX-VBROQKIQSA-N 247.294 1.666 0 50 BDAA Oc1cc(F)cc([C@]2(O)C[C@H]3OC[C@@H](C2)O3)c1 79042132 JMYGBFCVBIBNMP-GRYCIOLGSA-N 240.230 1.254 0 50 BDAA COC(=O)c1ccc(S(C)(=O)=O)c(C)c1 79018005 HGCXHVVZFLKCQA-UHFFFAOYSA-N 228.269 1.185 0 50 BDAA COc1cc(C)c(C(C)C)cc1S(N)(=O)=O 40538352 HNAHJSRCSIGDEY-UHFFFAOYSA-N 243.328 1.774 0 50 BDAA COCCn1cnc2c(F)cccc2c1=O 43125115 TVELHFPBRMZAOP-UHFFFAOYSA-N 222.219 1.182 0 50 BDAA CCCc1noc([C@H]2CCC(=O)N(C3CC3)C2)n1 91575205 AMOFPLUMVNWKBB-VIFPVBQESA-N 249.314 1.891 0 50 BDAA C[C@@H](C(=O)N1CCC(C(=O)O)CC1)C(C)(C)C 299752401 TZNUYMVOTLTJNK-VIFPVBQESA-N 241.331 1.992 0 50 BDAA Cc1cc2c[nH]nc2cc1[C@@H]1CC[C@@H](CN)NC1 757213858 RHINYONIMYGJGS-PWSUYJOCSA-N 244.342 1.666 0 50 BDAA O=C(Nc1ccnn1C1CC1)c1cc(F)n[nH]1 1875295760 PSQVDXWEZLCCMM-UHFFFAOYSA-N 235.222 1.333 0 50 BDAA N[C@@H](c1ccsc1)[C@@]1(O)CCSC1 958528737 TXKHEHSOKFDGFJ-DTWKUNHWSA-N 215.343 1.616 0 50 BDAA C[C@H](NC1(C(N)=O)CC1)[C@H]1C[C@H]2C=C[C@H]1C2 888095423 CXSXDDMBKHLDRZ-XWLWVQCSSA-N 220.316 1.195 0 50 BDAA Nc1nc(CN2C(=O)c3ccccc3C2=O)co1 1775955955 CICKENHEEJXMLW-UHFFFAOYSA-N 243.222 1.053 0 50 BDAA Cc1c(Br)cnc2n[nH]nc12 95496097 PTOZTBARCUGHCN-UHFFFAOYSA-N 213.038 1.424 0 50 BDAA in-vitro O=C1CC(c2ncc3c(Cl)nccn23)C1 95742901 WXMBSVUDSOHVNL-UHFFFAOYSA-N 221.647 1.829 0 50 BDAA in-vitro NCCc1nnc2n1C[C@H](Cc1ccccc1)C2 1857687923 LUUQBYLKLUDIMZ-GFCCVEGCSA-N 242.326 1.194 0 50 BDAA CNC[C@@H]1CCCN1C(=O)c1cncc(C)c1 122579491 GERXOWGABVVUSF-LBPRGKRZSA-N 233.315 1.214 0 50 BDAA Oc1ncc(Br)nc1Cl 238701337 AUPTWKVUAKJWMG-UHFFFAOYSA-N 209.430 1.598 0 50 BDAA in-vitro Cc1cccc(C)c1-n1cc(CO)nn1 585143475 WVWFBTTWQLDTAM-UHFFFAOYSA-N 203.245 1.376 0 50 BDAA COc1ccccc1Nc1nc(=O)c(C)n[nH]1 13114057 XWKGEGYCNHFTTJ-UHFFFAOYSA-N 232.243 1.226 0 50 BDAA NC(=O)c1ccc[n+](Cc2ccccc2)c1 2470179 GPBSRPLIMMWMQS-UHFFFAOYSA-O 213.260 1.121 0 50 BDAA CCSc1nc(CC(=O)O)cs1 11757508 JDJBYSXEXOGUMQ-UHFFFAOYSA-N 203.288 1.882 0 50 BDAA in-vitro C[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1N 22130032 UMBWKSXEVUZEMI-RKDXNWHRSA-N 214.309 1.591 0 50 BDAA in-vitro O=C(N[C@@H](CO)C1CC1)c1cc2cccnc2[nH]1 839726563 WWJNTCOLTKLFHL-NSHDSACASA-N 245.282 1.064 0 50 BDAA O=C(Cc1ccc2c(c1)OCO2)N[C@H]1C=CCC1 855425762 VUESPNOESQKXMR-NSHDSACASA-N 245.278 1.793 0 50 BDAA O=C(N[C@@H]1C=CCC1)c1cn2cccnc2n1 855423523 DTDJXKPQZGOSHR-SECBINFHSA-N 228.255 1.178 0 50 BDAA O=CN1CCN(Cc2c(F)cccc2F)CC1 23280211 IFYGFNHKJMGEBW-UHFFFAOYSA-N 240.253 1.239 0 50 BDAA Cc1ccc(NCCSc2nccn2C)nn1 32576744 LDJNUQCIODJVJG-UHFFFAOYSA-N 249.343 1.723 0 50 BDAA C1CC(CNC2CSCCSC2)CCN1 426525882 JAZKGVFZFPLGSI-UHFFFAOYSA-N 246.445 1.424 0 50 BDAA CO[C@@H]1CN(C(=O)CSC)CC[C@@H]1C 187970587 OYTZKXUQCMLYJE-DTWKUNHWSA-N 217.334 1.233 0 50 BDAA C[C@H]1COCCN1C(=O)c1ccc2c(c1)COC2 146636196 BLAWEYKEXMHFQX-JTQLQIEISA-N 247.294 1.578 0 50 BDAA CCn1c(=O)n(CC)c2cc(NC(C)=O)ccc21 2325809491 AXTDNJSDXURQNR-UHFFFAOYSA-N 247.298 1.801 0 50 BDAA CN1CCN(Cc2ccccc2CC(=O)O)CC1 114520264 UVLHDKWWTWYFJC-UHFFFAOYSA-N 248.326 1.061 0 50 BDAA CN1CCN(c2ccc(C(=O)O)cc2)CC1 158905 UCFZVQHKTRSZMM-UHFFFAOYSA-N 220.272 1.137 0 50 BDAA in-vitro CC(=O)N1c2ccccc2C[C@H]1C(=O)O 2513922 OGMIMMRKTFZDKW-JTQLQIEISA-N 205.213 1.049 0 50 BDAA in-vitro CCOC(=O)C[C@@]1(C(=O)OCC)CCCC1=O 3050252 ZEAPJFYZWGYKCO-LBPRGKRZSA-N 242.271 1.242 0 50 BDAA c1c(-c2nnc3n2CCOCC3)n[nH]c1C1CC1 2356162464 CSNBMLUWJHGDSH-UHFFFAOYSA-N 245.286 1.118 0 50 BDAA C[C@@H]1C[C@@H](O)CN1CC1CC(F)(F)C1 307732752 MBPTZZRGCORQTJ-VXNVDRBHSA-N 205.248 1.487 0 50 BDAA COCCCNc1cc(Cl)nc(N)n1 59916530 IDWSUABQBZYEFG-UHFFFAOYSA-N 216.672 1.161 0 50 BDAA CC(C)n1cnnc1CN(C)Cc1ncc[nH]1 67650154 DAYKGMODTQKCOF-UHFFFAOYSA-N 234.307 1.214 0 50 BDAA Nc1cc(F)c(Br)cc1C(=O)O 20300016 RPHQHEBXMAGQKB-UHFFFAOYSA-N 234.024 1.869 0 50 BDAA in-vitro O=C(O)c1scnc1Br 38540802 GQCIIZJOGXFYNG-UHFFFAOYSA-N 208.036 1.604 0 50 BDAA in-vitro CC(C)OC[C@@H](O)CN1CC(C2CCC2)C1 253417243 SBKSKEFBFOQANW-ZDUSSCGKSA-N 227.348 1.504 0 50 BDAA Cc1nn(Cc2ccccc2C(=O)O)c(C)c1N 71325856 UGVUIVRNDHVVLX-UHFFFAOYSA-N 245.282 1.829 0 50 BDAA C[C@H](CO)NC1CCN(Cc2cccnc2)CC1 253427133 GMPSUFVCWGMMMS-GFCCVEGCSA-N 249.358 1.016 0 50 BDAA Nc1ccc(I)cc1C=O 34251182 TXABUHLZTXEVNP-UHFFFAOYSA-N 247.035 1.686 0 50 BDAA CC(F)(F)CCN1C[C@H](O)C2(CC2)C1 335240233 KYDSWULCDRGYNR-QMMMGPOBSA-N 205.248 1.488 0 50 BDAA CCOc1ncccc1C(=O)Nc1nccn1C 412727057 DDXWVDMXBVRYMH-UHFFFAOYSA-N 246.270 1.466 0 50 BDAA N[C@H]1COCc2ccc(Br)cc21 30678329 GNICKYODKFSWCS-VIFPVBQESA-N 228.089 1.979 0 50 BDAA Cc1cnn(C)c1CNc1cncc(F)c1 285325749 XBBRYFXSRKLPBX-UHFFFAOYSA-N 220.251 1.875 0 50 BDAA CS(=O)(=O)Oc1ccc2c(c1)CCCC2=O 44124130 KBLPLHVEQQWZNJ-UHFFFAOYSA-N 240.280 1.544 0 50 BDAA CCOc1ccc(C(=N)NO)cc1OCC 40450121 UDMOKYMYZPUEEQ-UHFFFAOYSA-N 224.260 1.788 0 50 BDAA CCOC(=O)Cc1cccc(Br)n1 85210601 LTRSPLNQOMJCSH-UHFFFAOYSA-N 244.088 1.950 0 50 BDAA CNCCN(C)Cc1c(OC)ccc(F)c1F 97756558 USPNOXNJVJCRJW-UHFFFAOYSA-N 244.285 1.625 0 50 BDAA Cc1cccc([C@@H](C)NC(=O)c2cnc(O)[nH]2)n1 534661123 FNBMDIPMSXDIOF-MRVPVSSYSA-N 246.270 1.310 0 50 BDAA CC(C)(C)OC(=O)N[C@@H]1C[C@H]2C[C@H]1CN2 146782624 VERHYGQTHIOMQC-DJLDLDEBSA-N 212.293 1.262 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@@H](CCC(N)=O)C1 494160149 RGJYNGNAYWSWEE-SECBINFHSA-N 242.319 1.509 0 50 BDAA CCN(C)[C@@H](C)C(=O)NCCC1(O)CCCC1 670465589 SBTFPMJPAGHCSB-NSHDSACASA-N 242.363 1.138 0 50 BDAA Cc1cc(C)c(C(=O)N[C@@H](C)CC(=O)O)s1 630133051 RAFCLZATQBBHQX-ZETCQYMHSA-N 241.312 1.958 0 50 BDAA Cc1cnc(N(C)Cc2ncc[nH]2)nc1C 677880618 WKDWSRHZANTVSW-UHFFFAOYSA-N 217.276 1.453 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@@]2(CCN2)C1 66309399 HXUGSDLGHNRSJZ-NSHDSACASA-N 212.293 1.359 0 50 BDAA in-vitro O=C(O)[C@@]1(n2cnnc2)C[C@@H]2CCCC[C@@H]2C1 1875280723 AQSTZDRICPVLHT-IAZYJMLFSA-N 235.287 1.658 0 50 BDAA O=C(C(F)F)N1CCC[C@@H](CN2CCCC2)C1 19220034 YZYGYMKUQKEHTF-JTQLQIEISA-N 246.301 1.586 0 50 BDAA Nc1nn([C@@H]2CCCCO2)c2cnccc12 95631159 NUSMWTRFMVFCLI-JTQLQIEISA-N 218.260 1.713 0 50 BDAA in-vitro COc1ccc(Cn2ccnn2)cc1Cl 170599462 LXPIOYAAAGQPKN-UHFFFAOYSA-N 223.663 1.988 0 50 BDAA C[C@H]1CCN(Cc2nc(-c3ccncc3)no2)C1 584906960 MBDTUSNUFUCRKB-JTQLQIEISA-N 244.298 1.973 0 50 BDAA CC[C@@H](C(=O)O)N1CC[C@H](OCCC(C)C)C1 191420053 BKYRCICHLLYERR-RYUDHWBXSA-N 243.347 1.987 0 50 BDAA Cc1cc(N2CC[C@@H]3NC(=O)CC[C@H]3C2)ccn1 664343758 MMFBZPQOCUBDNR-AAEUAGOBSA-N 245.326 1.495 0 50 BDAA O=C1NCC[C@@H]1n1ccnc1-c1cccc(F)c1 1875240083 HQZCZBULAMOIKQ-NSHDSACASA-N 245.257 1.750 0 50 BDAA O=C(O)Cc1csc(-c2cccnc2)n1 4206923 ZKEORNUIZYBTGA-UHFFFAOYSA-N 220.253 1.832 0 50 BDAA in-vitro C[C@@H]1C[C@@H]1C(=O)NCc1ccc2oc(N)nc2c1 1615550106 QBTLBJGIIXUJED-APPZFPTMSA-N 245.282 1.682 0 50 BDAA Cn1cccc1CN1CCC(C(=O)O)CC1 19092376 PERUOFFRAGVMGI-UHFFFAOYSA-N 222.288 1.322 0 50 BDAA COc1ccc2cc(C(=O)O)c(=O)oc2c1O 200224199 CHHLASSSTCBMKJ-UHFFFAOYSA-N 236.179 1.205 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@@H](O)C2(CC2)C1 168936039 ANQNLVXUSWQCFF-SECBINFHSA-N 227.304 1.768 0 50 BDAA CCNS(=O)(=O)c1ccc(OC)c(F)c1 6746642 OBNSFKXTTZFQLQ-UHFFFAOYSA-N 233.264 1.133 0 50 BDAA Cc1cc(CN(C)C(=O)c2ccncc2F)on1 1857687037 IRQYZHFNPGMLFF-UHFFFAOYSA-N 249.245 1.789 0 50 BDAA C=CC(=O)N1CCCN(c2ccccc2)CC1 848979451 WXSAYLPATUUMSD-UHFFFAOYSA-N 230.311 1.911 0 50 BDAA O=C(O)[C@@H]1CCCC[C@H]1C1CCNCC1 1857778285 UZQBWGINWXITJU-WDEREUQCSA-N 211.305 1.877 0 50 BDAA CC1(C)[C@@H]2CN(C(=O)c3ccccn3)C[C@H]21 174090705 HIMVYCWTSUTKKU-NXEZZACHSA-N 216.284 1.810 0 50 BDAA Cn1nncc1CN[C@@H]1CCCC[C@H]1F 335630761 HRZWRDSVXRZXKP-NXEZZACHSA-N 212.272 1.185 0 50 BDAA CC1(C)C[C@H](CC(=O)Nc2ccccn2)C(=O)O1 207994 RTXHLBOPZYJIIK-VIFPVBQESA-N 248.282 1.752 0 50 BDAA CCOC(=O)C1CCN(Cc2cccnc2)CC1 161618 FUYCJXSMOQDUFB-UHFFFAOYSA-N 248.326 1.857 0 50 BDAA O[C@]1(c2ccccc2)CN2CCC1CC2 260914 ZVLGYAHPSXELHP-ZDUSSCGKSA-N 203.285 1.600 0 50 BDAA Cc1c(C(N)=O)sc(N)c1C(=O)OC(C)C 442813 WTYUAPWNBROVGR-UHFFFAOYSA-N 242.300 1.303 0 50 BDAA CCC(=O)Nc1ccccc1NC(C)=O 458359 XKZAPNGDKHGQEI-UHFFFAOYSA-N 206.245 1.994 0 50 BDAA O=C(O)CCc1cc(Br)no1 1567452 GGFSCLOKBUSHSE-UHFFFAOYSA-N 220.022 1.454 0 50 BDAA Nc1c(C(=O)O)cnn1-c1ccc(Cl)cc1 2571500 CDLPWFKSJDWMSQ-UHFFFAOYSA-N 237.646 1.806 0 50 BDAA OCc1cccc(I)n1 4352704 VUEZKKXLCULZHG-UHFFFAOYSA-N 235.024 1.179 0 50 BDAA CCC(=O)NC[C@@H]1COc2ccccc2O1 4724841 UACAKWMEYFEIAJ-SECBINFHSA-N 221.256 1.353 0 50 BDAA CCN1CCN(CCCSC)CC1 22027684 CDDWDVDLKPKDQD-UHFFFAOYSA-N 202.367 1.377 0 50 BDAA COc1ncc(I)cn1 38976965 HWROBHLYCJFWCE-UHFFFAOYSA-N 236.012 1.090 0 50 BDAA in-vitro CC(C)(C)OC(=O)NC[C@H]1C[C@@H](C(=O)O)C1 306657625 NBZXLLZSQJEBME-OCAPTIKFSA-N 229.276 1.622 0 50 BDAA c1ccc(CN2CC[C@@H](Cn3cnnc3)C2)cc1 65386973 ZNUMSTKZPOBPNQ-CQSZACIVSA-N 242.326 1.800 0 50 BDAA O=C1NC(=O)c2cc(Cl)c(Cl)cc21 155962 QJPBDGMPYPSJSF-UHFFFAOYSA-N 216.023 1.877 0 50 BDAA biogenic,in-vitro Cc1nc(C(N)=O)c(N)n1CCc1ccccc1 4343024 KDRSIJXVHXRFDW-UHFFFAOYSA-N 244.298 1.115 0 50 BDAA c1cc(-c2nn3c(C4CC4)nnc3s2)n[nH]1 31810929 KVWHHVKXCIWJJZ-UHFFFAOYSA-N 232.272 1.453 0 50 BDAA NC(=O)N[C@H]1CCN(c2ccc(F)cc2)C1 335392140 CMRYTDGYTYDHKD-VIFPVBQESA-N 223.251 1.073 0 50 BDAA CCN1CC[C@H](OC(=O)c2ccc(N)cc2)C1 71773742 OITDXBVMPSPZRF-LBPRGKRZSA-N 234.299 1.520 0 50 BDAA COC(=O)c1ccc(N[C@H]2CCOC2)nc1 32558361 PBDXVDLKWVTMPT-VIFPVBQESA-N 222.244 1.069 0 50 BDAA CC1(C)C[C@@H]1NC(=O)NC[C@H](O)C1CCC1 333789225 XEWYJYNCLUTLSI-UWVGGRQHSA-N 226.320 1.245 0 50 BDAA O=C(Nc1cn[nH]c1)Nc1cncc(F)c1 336575442 YFEPDYNDLCHVHW-UHFFFAOYSA-N 221.195 1.588 0 50 BDAA CCOC(=O)c1cnn(C2CCNCC2)c1C 225563856 QEDNOMUBYTWLQP-UHFFFAOYSA-N 237.303 1.293 0 50 BDAA CN(C)[C@H]1CCN(c2ccnc3cnccc23)C1 338665158 RRQLJAJIABDBNU-NSHDSACASA-N 242.326 1.770 0 50 BDAA O=C(COc1cc(F)cc(F)c1)N1CCC1 289546331 OKWOSVNQPYQWGI-UHFFFAOYSA-N 227.210 1.576 0 50 BDAA C[C@@H]1CN(Cc2ccnn2C)CCC1(F)F 289719755 IKTLCEJWEPKZMF-SECBINFHSA-N 229.274 1.897 0 50 BDAA C[C@H](c1ccccc1)N1C(=O)CCC1=O 44126475 YTUMRJVSFMABFS-SECBINFHSA-N 203.241 1.897 0 50 BDAA O=C(NCCCc1nccs1)[C@H]1CC12CC2 426652006 OUKUZJCWXHZSOG-SECBINFHSA-N 236.340 1.992 0 50 BDAA Cc1nnc(CC(=O)Nc2cccnc2)s1 1440490434 VPSFYEHPGLIVCZ-UHFFFAOYSA-N 234.284 1.423 0 50 BDAA CC(C)(C)OC(=O)NC[C@H]1C[C@@H](F)CN1 238172462 BLEBGRGBFNZIIP-HTQZYQBOSA-N 218.272 1.211 0 50 BDAA COC(=O)NCCCCCNC(C)(C)C 96027337 FKMNWNYJLIQOET-UHFFFAOYSA-N 216.325 1.901 0 50 BDAA COC(=O)c1nc(OC)n2ccccc12 259485330 OXZFYHGJKJGUIP-UHFFFAOYSA-N 206.201 1.130 0 50 BDAA OCCn1ccnc1-c1ncccc1F 1940196386 HFHAFMXBUBHBLK-UHFFFAOYSA-N 207.208 1.077 0 50 BDAA Nc1cnc2cc(Br)cnc2c1 498047855 UUUFOHPAGLDYLC-UHFFFAOYSA-N 224.061 1.975 0 50 BDAA C=CC(=O)N1CCC[C@@H]1c1ncccn1 863970900 YYMZJUQJWOTIBP-SECBINFHSA-N 203.245 1.326 0 50 BDAA Cc1cc(C(=O)O)ccc1C(=O)NOCC1CC1 1875277531 PKKNBRLHYZXTIB-UHFFFAOYSA-N 249.266 1.765 0 50 BDAA C=CC(=O)N1CC(C)(C)O[C@@]2(CCCOC2)C1 888098910 XDGCXKSQNVLCTM-ZDUSSCGKSA-N 239.315 1.359 0 50 BDAA CCNc1cc(CNc2cnccn2)ccn1 894873185 NVILYWHDDLLEMX-UHFFFAOYSA-N 229.287 1.916 0 50 BDAA C=CC(=O)N[C@H](CO)Cc1cccc(F)c1 1776003211 FMUWVSQQFLSEHT-NSHDSACASA-N 223.247 1.031 0 50 BDAA Cc1ccnc(C)c1NC(=O)[C@H]1COCCO1 408473250 ZSKLWPDHEOCBSA-SNVBAGLBSA-N 236.271 1.052 0 50 BDAA CNC(=O)c1cc(-c2c[nH]c3ccccc23)[nH]n1 1588041785 JQAOYPFFQJUZAD-UHFFFAOYSA-N 240.266 1.918 0 50 BDAA CC[C@@]1(C(=O)N(C)C[C@@H](C)COC)CCCN1 170082400 WPAFOSUDCDXRTI-YPMHNXCESA-N 242.363 1.260 0 50 BDAA NCCCC(=O)N1CCc2ccc(F)cc21 225412490 INMKPGHSGGARTR-UHFFFAOYSA-N 222.263 1.454 0 50 BDAA CC(C)(C)OC(=O)NCCCC(=O)O 1640071 HIDJWBGOQFTDLU-UHFFFAOYSA-N 203.238 1.376 0 50 BDAA biogenic,in-vitro COC(=O)[C@H](N)c1cccc(Br)c1 26423351 UMYOROLJNUQQTA-MRVPVSSYSA-N 244.088 1.622 0 50 BDAA in-vitro CC1=N[C@@H](CC(=O)O)C(=O)Nc2ccccc21 1857533201 USBOUFRHMKEPFU-JTQLQIEISA-N 232.239 1.291 0 50 BDAA O=C1C[C@H](c2ccccc2)n2ncnc2N1 13124837 FZUNCZJIZJBBHX-SECBINFHSA-N 214.228 1.210 0 50 BDAA O=C1CCC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@H]34 4196457 ZSBXGIUJOOQZMP-KYEXWDHISA-N 248.370 1.872 0 50 BDAA biogenic,in-vitro O=C1NC(=O)[C@]2(CCCc3ccccc32)N1 124607 OZYWLMZRNIFQPM-GFCCVEGCSA-N 216.240 1.058 0 50 BDAA in-vitro CNCc1cncc(Br)c1 12370810 UHDHQYPCHVXIKK-UHFFFAOYSA-N 201.067 1.564 0 50 BDAA in-vitro Cc1ccc2[nH]c(C(=O)O)cc(=O)c2c1 13821213 YZLHMOMDUOBOBJ-UHFFFAOYSA-N 203.197 1.535 0 50 BDAA in-vitro Cc1ccccc1OCCN1CCOCC1 19638110 DDGYGBVGKHGWER-UHFFFAOYSA-N 221.300 1.706 0 50 BDAA CCO[C@@H]1[C@H](C)[C@H]1C(=O)Nc1ccc(C)nc1 907070186 UDRAHIKZKWRFDG-YUSALJHKSA-N 234.299 2.000 0 50 BDAA O=C(CCc1ccccc1)NC[C@H]1CCCO1 30457 VFWBIIGUCYAVDO-CYBMUJFWSA-N 233.311 1.914 0 50 BDAA FC1(F)CC(Nc2ccnc(C3CC3)n2)C1 335918527 GBDMIOQWSPCPTP-UHFFFAOYSA-N 225.242 2.564 0 50 BDAA Cc1nnc(CN2CCOCC23CCC3)s1 378408929 YJTBPFRONZKZBL-UHFFFAOYSA-N 239.344 1.601 0 50 BDAA CN(C)CC[C@@](C)(O)Cc1ccccc1 34810 KXQRGNJVCRDPDN-CYBMUJFWSA-N 207.317 1.932 0 50 BDAA Cc1ccc(NC(=O)[C@@H]2CCC(=O)N2)cc1C 269441 BURVMWJGQAAQFY-NSHDSACASA-N 232.283 1.521 0 50 BDAA CCOCC(=O)Nc1nnc(COCC)s1 2191222 CRSLCYNGWLWINX-UHFFFAOYSA-N 245.304 1.050 0 50 BDAA CCC[C@H]1[C@@H]2CNC[C@@H](C2)c2cccc(=O)n21 2356139755 WRXOJLOESJGVNW-TUAOUCFPSA-N 232.327 1.896 0 50 BDAA CC[C@H](C(=O)O)N(C)CC[C@H]1CCCCN1C 251237631 SBMAMAJQSPFQOX-VXGBXAGGSA-N 242.363 1.656 0 50 BDAA CN(C)CCCNC(=O)Cc1cccs1 2734864 IUQQWCMBKSSNTI-UHFFFAOYSA-N 226.345 1.359 0 50 BDAA CC[C@@H](NC(CO)CO)c1ccc(F)cc1 65466533 NOEFPSHYXVVJQS-GFCCVEGCSA-N 227.279 1.220 0 50 BDAA O=S1(=O)C=C(N2CCCCC2)CC1 53995148 KDLJKMOGJGODRQ-UHFFFAOYSA-N 201.291 1.132 0 50 BDAA C[C@@H]1C[C@H](O)CC2=C(C(=O)OC2)[C@H]2C[C@H]21 101141430 LQAPAFFHDPHSMN-CUJWVEQBSA-N 208.257 1.267 0 50 BDAA Cc1ccc2c(c1)NC(=O)[C@H](CCO)O2 8873155 RKSCTEOJOHXKNC-JTQLQIEISA-N 207.229 1.077 0 50 BDAA CN(CCSC(C)(C)C)CC(=O)N(C)C 252510491 ZMAFENZWCMMPHN-UHFFFAOYSA-N 232.393 1.538 0 50 BDAA C[Si](C)(C)CN1CCCC[C@H]1CN 401690812 QBIVOHRTMVLAKB-JTQLQIEISA-N 200.402 1.677 0 50 BDAA CCOC(=O)C(=O)N1CCCC[C@H]1CC 34604634 WUIQESZNRNCSRM-SECBINFHSA-N 213.277 1.341 0 50 BDAA COc1ccc(-c2cncc(C(=O)O)n2)cc1F 215773744 SMUGHFTZIMHMNV-UHFFFAOYSA-N 248.213 1.990 0 50 BDAA O=C(N1CCOCC12CCC2)[C@]12CCC[C@@H]1C2 335025401 KFJLHJDHWIFHAK-RISCZKNCSA-N 235.327 1.958 0 50 BDAA CC1(C)CN(Cc2cccnc2N)CCS1 133396912 VXGBRLYHTOVZFV-UHFFFAOYSA-N 237.372 1.991 0 50 BDAA CCOC(C)(C)C(=O)NCCCn1cccn1 222775719 XANCPVPNQZROCF-UHFFFAOYSA-N 239.319 1.205 0 50 BDAA O=C(NCCCc1ccccn1)[C@H]1CC12CC2 421783368 GPPRJYUJJDGRLY-GFCCVEGCSA-N 230.311 1.931 0 50 BDAA C[C@@H]1CN(CCOc2ccccc2)CCN1 40456337 OMTFNXRYNFLYNB-GFCCVEGCSA-N 220.316 1.359 0 50 BDAA O[C@H]1CN2CC[C@H]1[C@H](c1ccccc1)C2 239184829 RBDNCVMVYPEQHO-AVGNSLFASA-N 203.285 1.467 0 50 BDAA COc1c(Br)cncc1C=O 253496139 KJOUTQXUAWDUAQ-UHFFFAOYSA-N 216.034 1.665 0 50 BDAA C=CC(=O)N[C@@H]1CCN(C)[C@H]1c1ccccc1 863971480 VCGJISYCQXHBSO-OCCSQVGLSA-N 230.311 1.734 0 50 BDAA Cn1nc(C(=O)N[C@H]2C[C@@]2(C)C2(C)CC2)cc1N 1875392377 GFZQNLUOIGDWQO-TVQRCGJNSA-N 248.330 1.311 0 50 BDAA CCc1cnc(CN(C)CC2=NOCC2)s1 952880395 KBEINSDPLPZNSA-UHFFFAOYSA-N 239.344 1.914 0 50 BDAA CCOC(=O)c1nnc2ccccc2c1N 38978169 BSIMVLXKNFOEQR-UHFFFAOYSA-N 217.228 1.389 0 50 BDAA in-vitro OCC1CC(Nc2ncnc3[nH]ccc23)C1 664645750 RZTRJYFVFPFWKT-UHFFFAOYSA-N 218.260 1.141 0 50 BDAA CC[C@H](N[C@H]1CCN(C2CC2)C1)[C@@H]1CCOC1 222110318 WECVSHNSFICIFE-DYEKYZERSA-N 238.375 1.628 0 50 BDAA C[C@@H](Cc1cccc(O)c1)NCC1(O)CCC1 579228498 PTRPWYQGNIVWAG-NSHDSACASA-N 235.327 1.828 0 50 BDAA CCOC(=O)c1cnc2ncc(F)cn12 199505383 VQUAHQKVQCRIEN-UHFFFAOYSA-N 209.180 1.045 0 50 BDAA Cc1cccc(-c2nccn2[C@H]2CCNC2=O)n1 1875244919 AIQMPRTWGDEPLA-NSHDSACASA-N 242.282 1.315 0 50 BDAA CCc1ccnc(NC(=O)c2cc(O)no2)c1 1875245826 SXALSWCXFYWGDD-UHFFFAOYSA-N 233.227 1.590 0 50 BDAA CC(C)(C)OC(=O)N1CC=C[C@@H]1C(=O)O 57213 BMIGSRMSSCUMAZ-SSDOTTSWSA-N 213.233 1.247 0 50 BDAA biogenic,in-vitro CCN1C[C@H](c2cccc(OC)c2)[C@@H](C(=O)O)C1 249685217 FORDPHPONKFSGH-OLZOCXBDSA-N 249.310 1.815 0 50 BDAA Nc1ccc(N2CCN3CCC[C@H]3C2)cc1 143944613 RWTJVGLEXNIAME-ZDUSSCGKSA-N 217.316 1.553 0 50 BDAA in-vitro COc1ccc(C)cc1NC(=S)NN 2528169 DOGCFONJOWBXML-UHFFFAOYSA-N 211.290 1.164 0 50 BDAA in-vitro O=C(O)/C=C/NC(=O)Nc1ccccc1 3161521 SSHCPBXEOXMEIC-VOTSOKGWSA-N 206.201 1.406 0 50 BDAA O=C1NC(=O)/C(=C/c2ccc(C(=O)O)cc2)S1 12504753 LXRKDEAFRQCTBN-YVMONPNESA-N 249.247 1.709 0 50 BDAA CCNCC[C@@H]1CCC(=O)N1CCCSC 14984819 LRKJIRMRAFDCPB-NSHDSACASA-N 244.404 1.730 0 50 BDAA COc1cccc(/C=C/C(=O)N2CCOC2=O)c1 5671054 REBVHSBZHRGKMN-AATRIKPKSA-N 247.250 1.687 0 50 BDAA O=C(O)c1ccc2c(c1)NC(=O)[C@H]1CCCN21 3888683 ILCIRRSQEUVMSA-SNVBAGLBSA-N 232.239 1.306 0 50 BDAA biogenic,in-vitro O=C(O)CCc1ccc2c(c1)OCCO2 6678118 JYAJUMPCPQRKKU-UHFFFAOYSA-N 208.213 1.475 0 50 BDAA in-vitro O=C(O)[C@@H]1CCN1C(=O)OCc1ccccc1 13375226 IUWBMOQXJOJWBF-JTQLQIEISA-N 235.239 1.482 0 50 BDAA in-vitro CCNCc1nc(-c2cccs2)no1 16650168 QTGNPVVCZAWANT-UHFFFAOYSA-N 209.274 1.908 0 50 BDAA COc1ccccc1[C@H]1CCN([C@H](C)C(=O)O)C1 262413590 YKJAYSLUDHTAAO-MNOVXSKESA-N 249.310 1.958 0 50 BDAA CCN1C[C@H](N[C@H]2C[C@@H](C)n3ccnc32)CC1=O 333619175 YDMPJHGVASSALE-MXWKQRLJSA-N 248.330 1.099 0 50 BDAA O=C(CO)N[C@@H]1CCCC[C@@H]1C(F)(F)F 335561259 YEZIMZZMPURXFC-NKWVEPMBSA-N 225.210 1.216 0 50 BDAA O=c1oc2ccccc2n1CC[C@H]1CCNC1 395848194 LNBVEASEKUEHAX-SNVBAGLBSA-N 232.283 1.594 0 50 BDAA OCc1ccc(-c2cnc3cnccn23)cc1 2100534471 JXRQVDOUUCRLCD-UHFFFAOYSA-N 225.251 1.889 0 50 BDAA Fc1cccc(F)c1-n1cc(-c2cc[nH]n2)nn1 2325776401 HXKYVMYLYVMWNY-UHFFFAOYSA-N 247.208 1.936 0 50 BDAA COC(=O)[C@H]1CCCN1C(=O)c1ccc(N)cc1 242973 JADLNAKGEVNRLD-LLVKDONJSA-N 248.282 1.046 0 50 BDAA O=CN1CCN(C2CCCCCC2)CC1 3683544 BZQDPWMQXYSQEX-UHFFFAOYSA-N 210.321 1.483 0 50 BDAA COc1cc(NC(C)=O)ccc1NC(C)=O 390172 FEBZNXJEDWQNOX-UHFFFAOYSA-N 222.244 1.612 0 50 BDAA CCN(CC)C(=O)c1ccccc1OCCO 2000346 QDOVDSFIOUZBQT-UHFFFAOYSA-N 237.299 1.540 0 50 BDAA O=C(NCCCN1CCCC1=O)c1ccco1 2872807 YAUOGQIFIPGMGB-UHFFFAOYSA-N 236.271 1.022 0 50 BDAA CCN(CC)CCS(=O)(=O)c1ccccc1 3145393 VKVGRHXNGOKAQM-UHFFFAOYSA-N 241.356 1.802 0 50 BDAA O=C(O)CCC(=O)N1CCc2ccccc2C1 3634359 CFMQMUKMSANQMT-UHFFFAOYSA-N 233.267 1.436 0 50 BDAA O=c1ccccn1Cc1cccc2c1OCCO2 225442861 FVLRWXNQEPRSOF-UHFFFAOYSA-N 243.262 1.668 0 50 BDAA CCOC(=O)c1c(C)n(O)c2ccccc2[n+]1=O 103686915 YINKQZVWFXTGRE-UHFFFAOYSA-N 249.246 1.278 0 50 BDAA O=C(O)CCCCSc1ncn[nH]1 20474279 CGYUOJAPOSNRFD-UHFFFAOYSA-N 201.251 1.152 0 50 BDAA CN(C)c1ncncc1NC(=O)[C@H]1CC=CCC1 126281762 YXJCGHUZAPVCNY-JTQLQIEISA-N 246.314 1.837 0 50 BDAA Cc1c(C)[n+]([O-])cn1[C@@H](CC(C)C)C(=O)O 5031267 BBAGWYXCCVYCHR-JTQLQIEISA-N 226.276 1.410 0 50 BDAA Cc1nnc(NC(=O)c2cccc(N)c2)s1 36047762 KFASJMUGPCYEKL-UHFFFAOYSA-N 234.284 1.681 0 50 BDAA Cc1nnc2ccc(NCCCOC(C)C)nn12 32104034 BXAYJKFPYWCJDC-UHFFFAOYSA-N 249.318 1.660 0 50 BDAA O=C(c1cc(F)c[nH]1)N1CCC[C@H]1CCO 334483428 YFBLCUNSBIKDQZ-VIFPVBQESA-N 226.251 1.141 0 50 BDAA O=C([C@@H]1CC12CC2)N1CC[C@H](O)C12CCCC2 335031382 TWYGVNVCXPMPNV-QWRGUYRKSA-N 235.327 1.693 0 50 BDAA O=C(Nc1ccc(F)cn1)[C@H](O)C1CCC1 335391327 OLDHPHNIXONVPZ-SNVBAGLBSA-N 224.235 1.320 0 50 BDAA CCN1CN(C(=O)C2(C)C[C@H]3C[C@@H]3C2)CC1=O 335942644 ZZXLDUPMVJBLTI-NXEZZACHSA-N 236.315 1.071 0 50 BDAA NCc1cc(F)c(OC2COC2)c(F)c1 71792975 GRTKPZHLOBSEAD-UHFFFAOYSA-N 215.199 1.201 0 50 BDAA CNCC(=O)N(C)Cc1cc2cc(F)ccc2[nH]1 71764938 CLKPGAWICZJHBO-UHFFFAOYSA-N 249.289 1.485 0 50 BDAA Cc1nnc(CN2C(=O)c3ccccc3C2=O)o1 41158187 RMLZRPMQOFIOFG-UHFFFAOYSA-N 243.222 1.174 0 50 BDAA Cc1cnn([C@@H](C)C(=O)N(C)Cc2ccn[nH]2)c1 221360337 HBYXPDUWWKTSTH-JTQLQIEISA-N 247.302 1.134 0 50 BDAA CC(C)Oc1cc(N2CCN(C)CC2)ccc1N 95495795 IRGBROWUJHZCIN-UHFFFAOYSA-N 249.358 1.808 0 50 BDAA CCN1CCCNC(=O)[C@H]1Cc1ccccc1 293045160 SRSPNDHTYHWZIQ-CYBMUJFWSA-N 232.327 1.440 0 50 BDAA C[C@@H]1CCCCN1C(=O)c1cccc2nn[nH]c12 183304477 OFDVBJCLDOIJHG-SECBINFHSA-N 244.298 1.973 0 50 BDAA c1cnc(-c2cnnn2[C@@H]2CCCNCC2)nc1 725266167 SISSWGJYISEKRO-SNVBAGLBSA-N 244.302 1.050 0 50 BDAA Cc1cc(NC(=O)N2C[C@@H]3C[C@H]2CS3)on1 1875266050 PQUDUQALDZSRCW-YUMQZZPRSA-N 239.300 1.705 0 50 BDAA Cc1ncc(-c2nc(-c3ccn(C)n3)no2)n1C 952881346 GNFQIKFTUDOZDI-UHFFFAOYSA-N 244.258 1.179 0 50 BDAA C=CC(=O)NCc1cn(C)nc1-c1ccccn1 1875376410 WDBLPXLJYNWYIP-UHFFFAOYSA-N 242.282 1.284 0 50 BDAA Nc1cnc(-c2cccc3nsnc23)cn1 1875340264 SPEHKWHGFQCNAW-UHFFFAOYSA-N 229.268 1.731 0 50 BDAA C[C@@H]1C[C@H]1C(=O)Nc1cnnn1-c1ccccc1 1332543694 OYQQGWOBMSAGKO-MWLCHTKSSA-N 242.282 1.862 0 50 BDAA CCOC(=O)c1c(Cl)nnc2c1COCC2 958720365 YOGMQWIYXFJGAU-UHFFFAOYSA-N 242.662 1.379 0 50 BDAA O=C(Cn1cncn1)Nc1cccnc1C1CC1 1334819741 MEQKIQUOHQEHEN-UHFFFAOYSA-N 243.270 1.189 0 50 BDAA C=CC(=O)N1CCC(O)(c2ccccc2)CC1 1775997644 NKWIHTVZEGEZEJ-UHFFFAOYSA-N 231.295 1.683 0 50 BDAA C[C@@H]1CN(C[C@H]2CCCCO2)[C@H](C)CO1 247974856 USXZGNLJLFECDB-IJLUTSLNSA-N 213.321 1.665 0 50 BDAA CC(C)OC(=O)C1(C(=O)O)CC(F)C1 95742926 MAEAPDROKKEFAQ-UHFFFAOYSA-N 204.197 1.141 0 50 BDAA in-vitro C=CC(=O)N1CCCC[C@H]1CCC(=O)NC 585086955 ZFAQDPORLWTPFF-JTQLQIEISA-N 224.304 1.080 0 50 BDAA C=CC(=O)N1CCCN2c3ccccc3C[C@@H]2C1 585140683 GEPMGWOBUDORFB-CYBMUJFWSA-N 242.322 1.836 0 50 BDAA CC[C@@H](C(=O)OC)S(=O)(=O)c1ccccc1 192712069 CMWWMURDMLXRGF-JTQLQIEISA-N 242.296 1.412 0 50 BDAA C[C@@H]1CC(C)(C)C[C@@H]1NCCCOCCO 193146398 RNHOWAPWAVDAKI-NEPJUHHUSA-N 229.364 1.800 0 50 BDAA O=S(=O)(Nc1ccon1)c1ccccc1 6706641 NRNITHABNQZDAT-UHFFFAOYSA-N 224.241 1.475 0 50 BDAA Fc1cc(NCC2(n3cccn3)CC2)ncn1 952992174 BGEUOHAUWHPOIG-UHFFFAOYSA-N 233.250 1.413 0 50 BDAA COc1ccc(OC)c(NC(N)=S)c1 154613 ZLGQKHQZDDTIFW-UHFFFAOYSA-N 212.274 1.359 0 50 BDAA in-vitro Cc1nn(C)c(NC(=O)CN)c1-c1ccccc1 1529192633 ZDGBOAFVIRGZBR-UHFFFAOYSA-N 244.298 1.293 0 50 BDAA CCOC(=O)c1c(C)nc2cccc(N)n12 19091934 RWHVYNZCSZKUSZ-UHFFFAOYSA-N 219.244 1.402 0 50 BDAA in-vitro c1nc2n(n1)C[C@@H](N[C@@H]1CCC[C@H]3C[C@H]31)CC2 376758873 RVMXZYYYDUIPDQ-NNYUYHANSA-N 232.331 1.371 0 50 BDAA C[C@@H]1NCCN(Cc2ccccc2)C1=O 15015308 RTJNLSJXASYVHM-JTQLQIEISA-N 204.273 1.007 0 50 BDAA CCc1ccccc1NC(=O)CNC(=O)C(C)C 17864541 WIXRDVINMUQTIS-UHFFFAOYSA-N 248.326 1.960 0 50 BDAA Cc1ccccc1O[C@@H]1CCS(=O)(=O)C1 4111893 KPSIRPMVAVWAIW-SNVBAGLBSA-N 226.297 1.561 0 50 BDAA CCN(CC)CCC(=O)NC[C@@H]1CCCOC1 408523457 RRMHRGLPBFTSFG-LBPRGKRZSA-N 242.363 1.261 0 50 BDAA C[C@@H]1c2c(F)cccc2CCN1C(=O)CN 225464184 HNTLSOWTKCODJG-MRVPVSSYSA-N 222.263 1.230 0 50 BDAA OCCCn1cc(Br)cn1 12357735 YQLRCJHEXNYUIH-UHFFFAOYSA-N 205.055 1.028 0 50 BDAA in-vitro O[C@H](CN1C[C@H]2C[C@@H](O)C[C@H]2C1)c1ccccc1 1775982380 LBNBOFMGNWMMSG-LXTVHRRPSA-N 247.338 1.423 0 50 BDAA CC(C)(C)OC(=O)N[C@H]1C[C@@H]([C@H](F)CO)C1 1857780985 BCCWKYXPNRVVQF-HRDYMLBCSA-N 233.283 1.620 0 50 BDAA CSC[C@@](C)(O)CNc1ccc(F)cn1 230151244 JUOHEESGWIXPKF-JTQLQIEISA-N 230.308 1.747 0 50 BDAA CC(C)c1nccc(N[C@@H](C)c2nc[nH]n2)n1 302050257 OMXHFMDNGNTMTP-QMMMGPOBSA-N 232.291 1.891 0 50 BDAA O=C1CCCCN1CCNc1ncccc1F 405411679 XJUUMMSZMMPETG-UHFFFAOYSA-N 237.278 1.645 0 50 BDAA CNCc1ccc(NC(=O)C(C)(C)O)cc1 1142902403 JBSIPZUUZAMAOK-UHFFFAOYSA-N 222.288 1.115 0 50 BDAA c1cc(-c2noc(-c3cnccn3)n2)ccn1 6668675 ISKQEBAKTVONNJ-UHFFFAOYSA-N 225.211 1.589 0 50 BDAA CCOC(=O)CC1=CSC2=NCCN12 91663 IWXSEVRNVJJFOY-UHFFFAOYSA-N 212.274 1.199 0 50 BDAA Cc1c(C(=O)O)cnn1-c1ccccc1 158815 USSMIQWDLWJQDQ-UHFFFAOYSA-N 202.213 1.879 0 50 BDAA in-vitro COc1ccc(C)cc1NC(=O)NCCO 2143517 VEYUTRHSXSQXFX-UHFFFAOYSA-N 224.260 1.117 0 50 BDAA O=C1CCCN(C(=O)c2ccccc2)C1 2511706 SBQPFUPQROCYRR-UHFFFAOYSA-N 203.241 1.492 0 50 BDAA CCN(Cc1nc([C@H]2CCCO2)no1)C1CC1 225598589 IZANPSLMWHAIQU-SNVBAGLBSA-N 237.303 1.905 0 50 BDAA O=C(O)C12[C@H]3CC[C@H]4C3C3[C@H]1CC[C@H]3C42C(=O)O 101053225 WNQAQFOUTLWZDH-QFUGBFDCSA-N 248.278 1.454 0 50 BDAA N[C@H]1CCN(Cc2ccc(F)c(Cl)c2)C1=O 53157942 WUQMYKXQOURNJF-JTQLQIEISA-N 242.681 1.539 0 50 BDAA CC[C@@H]1CNC(=O)CCN1C(=O)OC(C)(C)C 66324239 OSUATXUTDNILPH-SECBINFHSA-N 242.319 1.522 0 50 BDAA CC1=CC(=O)N(c2cccc(C(=O)O)c2)C1=O 2534234 YVNAXNPXBKTCHH-UHFFFAOYSA-N 231.207 1.204 0 50 BDAA O=C(O)c1ccc(-c2ccncc2)nc1O 38342471 BSAIARBJYWMDGX-UHFFFAOYSA-N 216.196 1.547 0 50 BDAA OC1(c2ccc(Br)cn2)COC1 216811070 TWHBBMSMSDZUQX-UHFFFAOYSA-N 230.061 1.062 0 50 BDAA Cc1c(NC(=O)[C@]2(C)CC=CCC2)nnn1C 333944964 SKTUXTJYIQMHHL-GFCCVEGCSA-N 234.303 1.808 0 50 BDAA NC[C@@H]1CCCCN1C(=O)/C=C/c1ccccn1 237845040 ZMBQHDUYYRHUEJ-GWJCSSMESA-N 245.326 1.435 0 50 BDAA C[C@@H]1CN(C(=O)CC(F)(F)F)CCS1 335912470 LUXVAGGYPSTGSS-ZCFIWIBFSA-N 227.251 1.903 0 50 BDAA CC(C)(O)c1cn(-c2cccc(F)c2F)nn1 132555798 GMFGJEWOFZONPT-UHFFFAOYSA-N 239.225 1.773 0 50 BDAA CSCCC(=O)NCCCc1cccnc1 221316067 VWENFPDKHXYXBR-UHFFFAOYSA-N 238.356 1.884 0 50 BDAA CNc1ncccc1C(=O)NCC1(COC)CC1 534590102 HANYCXBUAPCMKR-UHFFFAOYSA-N 249.314 1.280 0 50 BDAA CC(C)[C@H](CO)N[C@@H](C)c1cncc(F)c1 232763862 ISMKWEAFUHHREH-CABZTGNLSA-N 226.295 1.888 0 50 BDAA C[C@@H]1CNS(=O)(=O)c2cc(Cl)ccc2O1 396141887 OLRKKBWPBZLYIX-ZCFIWIBFSA-N 247.703 1.399 0 50 BDAA NC1(CNC(=O)NC2CCCCC2)CCCC1 656474158 POTYRXBNWUJUIP-UHFFFAOYSA-N 239.363 1.890 0 50 BDAA Cc1cnc(CN(C)CC2(CO)CCCC2)[nH]1 828686773 URMAXWJKUPXDRG-UHFFFAOYSA-N 237.347 1.703 0 50 BDAA COC(=O)c1cc(Br)oc1C=O 675050644 FQKUUDQFLSMYBE-UHFFFAOYSA-N 233.017 1.641 0 50 BDAA COc1cc(F)ccc1CN1CC[C@@H](CO)C1 670435004 KUDYMAQWWQOKCL-SNVBAGLBSA-N 239.290 1.649 0 50 BDAA O=C(OCc1ccccc1)N1CC[C@H]2NCC[C@H]21 91302534 NRDFHLJYVIKWTL-CHWSQXEVSA-N 246.310 1.759 0 50 BDAA in-vitro CN(C(=O)c1ccc(O)nn1)[C@@H]1CC1(C)C 408376470 WYFFLILWAKXWHK-MRVPVSSYSA-N 221.260 1.053 0 50 BDAA CC[C@@H]1OCCC[C@H]1C(=O)Nc1n[nH]c(C)n1 277526353 PYHGQBQUYAPGFB-BDAKNGLRSA-N 238.291 1.257 0 50 BDAA O=C(O)[C@@H]1CCN(C(=O)C=C(C2CC2)C2CC2)C1 583652276 LAXCKBIDZNACDF-LLVKDONJSA-N 249.310 1.666 0 50 BDAA O=C(O)c1nccnc1-c1ccccc1 1433319 DQLZTJMUULVRNZ-UHFFFAOYSA-N 200.197 1.842 0 50 BDAA in-vitro Cn1ccnc(Nc2ccc(F)cc2)c1=O 336031056 RZTXENHPVWGNER-UHFFFAOYSA-N 219.219 1.663 0 50 BDAA COc1cc(C(=O)NCCC(=O)O)ccc1F 134052571 UVSWCEJRBSBFAK-UHFFFAOYSA-N 241.218 1.039 0 50 BDAA CC1(C)[C@@H]2CC[C@]13CS(=O)(=O)N[C@@H]3C2 402802 DPJYJNYYDJOJNO-NQMVMOMDSA-N 215.318 1.114 0 50 BDAA in-vitro CC(C)(C)C(=O)Nc1nc(CC(=O)O)cs1 11639091 HTSIMFPNXXBLBQ-UHFFFAOYSA-N 242.300 1.755 0 50 BDAA Cc1ccc(-c2cc(=O)c(=O)[nH][nH]2)cc1 12341392 HAJZXCKVNFFSNI-UHFFFAOYSA-N 202.213 1.039 0 50 BDAA O=C1[C@H]2CCCC[C@@H]2C(=O)N1c1nccs1 12403001 UWSROZOLRAQUQG-YUMQZZPRSA-N 236.296 1.823 0 50 BDAA Nc1nccc(-c2cc(F)ccc2O)n1 15442714 QCUKVGKIEJOLFU-UHFFFAOYSA-N 205.192 1.571 0 50 BDAA C[C@@H]1C[C@H](O)N(c2ccccc2)C(=S)N1 16676155 CHCPDPGIFZTNMX-SCZZXKLOSA-N 222.313 1.478 0 50 BDAA COc1cnc2c(Br)cnn2c1 206713895 OLCFRVMHIGLGTH-UHFFFAOYSA-N 228.049 1.500 0 50 BDAA COC(=O)c1cnc(C2CCNCC2)s1 201027184 XDTCATPYBPKQLD-UHFFFAOYSA-N 226.301 1.397 0 50 BDAA CC(=O)N[C@H](CCc1ccccc1)C(=O)O 135380 CNQZAOFOKXXEOB-LLVKDONJSA-N 221.256 1.209 0 50 BDAA in-vitro Cc1c(CC(=O)O)nnn1-c1ccccc1 11888152 KUVPLFJZMWEDDF-UHFFFAOYSA-N 217.228 1.203 0 50 BDAA in-vitro O=C(NCC1Cc2ccccc2C1)[C@@H](O)C1CC1 828057752 ASIIFRMRELBHCI-AWEZNQCLSA-N 245.322 1.289 0 50 BDAA COc1ccc(CN2CCOCC2)cc1O 19633554 TVZOHZJSVOFGHJ-UHFFFAOYSA-N 223.272 1.233 0 50 BDAA CC[C@@H]1CN(C(=O)[C@@H](N)CC(C)C)C[C@@H](C)O1 236920544 ZJKDRENIGAOQQI-UTUOFQBUSA-N 242.363 1.386 0 50 BDAA CSCCCN1C[C@@H](C)O[C@H](C)C1 23282217 ROVISEVTHMLOQI-NXEZZACHSA-N 203.351 1.849 0 50 BDAA O=C([C@H](F)C1CC1)N1CCOCC2(CCC2)C1 2325798733 UVYZEQYWYJEWAO-LLVKDONJSA-N 241.306 1.764 0 50 BDAA c1coc(CNc2ncnc3[nH]cnc23)c1 1601 QANMHLXAZMSUEX-UHFFFAOYSA-N 215.216 1.558 0 50 BDAA endogenous,world O=C1c2ccccc2C(=O)N1Cc1cccnc1 99021 XMDAVDGDONYZJJ-UHFFFAOYSA-N 238.246 1.878 0 50 BDAA Fc1ccc(C(=S)N2CCOCC2)cc1 275748 IYFKODFLYCTMDA-UHFFFAOYSA-N 225.288 1.833 0 50 BDAA Cc1c(C(=O)O)nnn1-c1cccc(Cl)c1 365913 KIIHNAFDWWCCQJ-UHFFFAOYSA-N 237.646 1.927 0 50 BDAA COC(=O)NS(=O)(=O)c1ccc(C)cc1 389262 KNVDHKOSDVFZTO-UHFFFAOYSA-N 229.257 1.040 0 50 BDAA in-vitro COc1ccccc1C(=O)n1ccnc1 400328 OYNDUEZGDBKHBJ-UHFFFAOYSA-N 202.213 1.580 0 50 BDAA COCC(=O)Nc1ccc(N(C)C)cc1 458073 UXDLIDBKMYLMPI-UHFFFAOYSA-N 208.261 1.338 0 50 BDAA CCCCc1ccc(S(N)(=O)=O)cc1 2472843 IWEMSJAOIKQBBZ-UHFFFAOYSA-N 213.302 1.677 0 50 BDAA COC[C@H](C)NC(=O)/C=C/c1ccc(OC)cc1 2832328 OHTOWYVTYKJAJY-LAHYYIKRSA-N 249.310 1.860 0 50 BDAA CC[C@@H](CO)NCc1ccc2c(c1)OCCO2 4999745 HKZOFDWPBMDYHA-NSHDSACASA-N 237.299 1.318 0 50 BDAA CCN1CCN(c2ncc(C(C)=O)c(C)n2)CC1 8731923 TZBQXRXMVZSNEM-UHFFFAOYSA-N 248.330 1.130 0 50 BDAA O=C1N[C@@H]2[C@@H]1[C@H]1c3ccccc3[C@H]2[C@H]2C[C@H]12 101046415 RENOCYNINGFNNH-JIQZXMICSA-N 211.264 1.632 0 50 BDAA Cc1cc(N2C[C@@H](F)C[C@H]2CO)nc(C)n1 344090524 FVJDOJHMWAGBQC-UWVGGRQHSA-N 225.267 1.003 0 50 BDAA C[C@@H]1C=CC[C@@H]2CS(=O)(=O)C[C@]21C 101047919 ZZOHZTRLAZDBMW-BBBLOLIVSA-N 200.303 1.633 0 50 BDAA CC(=O)N1CCO[C@@H](c2ccccc2)[C@@H]1C 25724958 ZZGGQYMSRNYALW-GXFFZTMASA-N 219.284 1.995 0 50 BDAA CN1CCN(C(=O)OC(C)(C)C)CC1 22052832 CJDYFMIDIQXELO-UHFFFAOYSA-N 200.282 1.169 0 50 BDAA in-vitro CC[C@@H](C(=O)O)N(C)CC[C@H]1CCCCN1C 251237626 SBMAMAJQSPFQOX-NEPJUHHUSA-N 242.363 1.656 0 50 BDAA C[C@H]1C[C@H](C)CCN1C(=O)C[C@H]1CNCCO1 229899682 LJNWJCNKYWCLFI-WOPDTQHZSA-N 240.347 1.012 0 50 BDAA Cc1cc2[nH]c(=O)c3c(n2n1)CCCC3 129035494 QPVQMKVIFMFXEJ-UHFFFAOYSA-N 203.245 1.210 0 50 BDAA Cn1c(N)c(C(=O)c2ccccc2)cnc1=S 3883733 VAEFXRDLMYHPSY-UHFFFAOYSA-N 245.307 1.963 0 50 BDAA O[C@H](CNCCc1ccccc1)C(F)(F)F 3884236 MLJRBCBVNZITOI-SNVBAGLBSA-N 233.233 1.742 0 50 BDAA CCN(CC)C(=O)[C@H]1CC(=O)O[C@]1(C)CC 4784805 IYUVUJJONNFBFU-BXKDBHETSA-N 227.304 1.587 0 50 BDAA CSCC[C@@H](Nc1ncccn1)C(=O)O 31775776 NVBBOWJRDCEIAQ-SSDOTTSWSA-N 227.289 1.095 0 50 BDAA biogenic O=C(O)c1cnc(Br)c(F)c1 71773551 YYLYQDSWERQSTR-UHFFFAOYSA-N 219.997 1.681 0 50 BDAA O[C@@H]1CCN(Cc2ncc[nH]2)Cc2ccccc21 374934393 ZXGGEGUFOUQUFV-CYBMUJFWSA-N 243.310 1.849 0 50 BDAA O=S(=O)(C[C@H]1CCCCO1)c1ccccn1 177517313 JGSXAAOKGMTHQK-SNVBAGLBSA-N 241.312 1.424 0 50 BDAA Cc1n[nH]c(C)c1-c1ccc(-n2ccnc2)nn1 426423402 LLKKDGZIBPSYEU-UHFFFAOYSA-N 240.270 1.669 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2COC[C@@H](C1)C2=O 91304579 OXYRVQNWGGZUFS-DTORHVGOSA-N 241.287 1.069 0 50 BDAA Nc1ccc(Br)c2c1OCCO2 149345200 YHTBCRXXEIGNQE-UHFFFAOYSA-N 230.061 1.803 0 50 BDAA CC(C)(C)OC(=O)NCC(F)(F)CO 147908828 GRLXPWNOGXJUKG-UHFFFAOYSA-N 211.208 1.139 0 50 BDAA COC(=O)c1cc2[nH]ccc(=O)c2cc1OC 95629970 GUFWOLGMEYBTHR-UHFFFAOYSA-N 233.223 1.323 0 50 BDAA NC(=O)[C@H]1CCCN(C[C@H]2C[C@H]3C=C[C@H]2C3)C1 246366024 YSRXJBJFDSFBBK-ZDEQEGDKSA-N 234.343 1.396 0 50 BDAA O=C(O)C1(CC2CCC2)CCS(=O)(=O)CC1 255187309 CRGXYQITXMBBCD-UHFFFAOYSA-N 246.328 1.456 0 50 BDAA CCCn1c[n+](Cc2ccccc2C)cn1 252478820 AVNQXDWGTIEKNM-UHFFFAOYSA-N 216.308 1.937 0 50 BDAA C[C@H](CN(C)CCO)NC1(C2CCCC2)CC1 828757290 ISESPUJIYIAWOI-GFCCVEGCSA-N 240.391 1.611 0 50 BDAA CCn1cncc1CN1CC[C@H]1C(F)F 585135983 LABBXACAZHPXSO-VIFPVBQESA-N 215.247 1.742 0 50 BDAA O=C1Nc2ccccc2[C@@]2(C[C@H]3C[C@H]2CN3)O1 1875302876 KRHOLEUNDZGXPL-RWEMILLDSA-N 230.267 1.826 0 50 BDAA C=CC(=O)N1CCC[C@@H]([C@H]2CCCCO2)C1 952884656 JMCQOWPYIANYAU-VXGBXAGGSA-N 223.316 1.980 0 50 BDAA C=C=CCOC(=O)CN1CCCCCCC1=O 888093391 GHJQOIPMKACQEA-UHFFFAOYSA-N 237.299 1.663 0 50 BDAA O=C1NCCc2sc(Br)cc21 72230713 LFAFLPSPMUUPIX-UHFFFAOYSA-N 232.102 1.797 0 50 BDAA in-vitro COc1ccc(Br)c(C)[n+]1[O-] 38283993 GKHNPEMIHCUEHI-UHFFFAOYSA-N 218.050 1.400 0 50 BDAA in-vitro CC(C)c1n[nH]c(CN2CCO[C@@H](C)[C@@H]2C)n1 408377663 YMKHVIMPJQMQHV-UWVGGRQHSA-N 238.335 1.537 0 50 BDAA NC(=O)c1ccc(C(=O)NCCCCF)cc1 408517083 MONUGTSCQZYREI-UHFFFAOYSA-N 238.262 1.265 0 50 BDAA Nc1ncnc(N2CCC=C(F)C2)c1Cl 278734162 LBSUTXDGYOIEBO-UHFFFAOYSA-N 228.658 1.776 0 50 BDAA C[C@@H]1CN(c2cccc(Cl)n2)C[C@H]1CO 193526901 NALYQIIIAANJIE-BDAKNGLRSA-N 226.707 1.800 0 50 BDAA C[C@@H](CC(=O)O)n1cc(-c2cncnc2)cn1 657203591 KNOPSPXWSRSLSQ-QMMMGPOBSA-N 232.243 1.376 0 50 BDAA Cc1noc(CN(C)C(=O)CC2=CCCC2)n1 1857687956 NBSIQLRUUFOCBX-UHFFFAOYSA-N 235.287 1.837 0 50 BDAA CN1CC[C@H]2C(=O)c3ccccc3[C@H]2C1 397892 DEWPKQVFBAGMSI-VXGBXAGGSA-N 201.269 1.918 0 50 BDAA in-vitro Fc1cc(N[C@@H]2CCn3nccc3C2)ncn1 1615571510 KDLANAQVSKSPRN-MRVPVSSYSA-N 233.250 1.239 0 50 BDAA O=C(NCCc1ccccc1)C1CCNCC1 4725457 VCFBMPIDYRJPSW-UHFFFAOYSA-N 232.327 1.345 0 50 BDAA in-vitro O=c1[nH]cc(Br)c2cnccc12 1857780028 YECQDGSPZMWDCL-UHFFFAOYSA-N 225.045 1.686 0 50 BDAA CC(=O)N[C@H](Cc1c(F)cccc1F)C(=O)O 16696794 SOVRNHLRLBIHRI-SNVBAGLBSA-N 243.209 1.097 0 50 BDAA in-vitro C[C@@H]1CN(C(=O)[C@H](C)c2cccnc2)C[C@@H](C)N1 252656644 KNJLQMMFNWMUBW-IJLUTSLNSA-N 247.342 1.394 0 50 BDAA COCCNCCOc1cccc(OC)c1 5720054 ZBSSHUHGYHZDQJ-UHFFFAOYSA-N 225.288 1.310 0 50 BDAA CCOC(=O)C[C@@]1(C)OCC[C@@H](C)O1 5952822 ILZUPRLMRSPNAC-SCZZXKLOSA-N 202.250 1.481 0 50 BDAA Cc1ccc(Cn2[nH]c(=O)cc2N)cc1 12447735 IRFAOOKKGRETCH-UHFFFAOYSA-N 203.245 1.115 0 50 BDAA Cc1ccsc1-c1nccn1CCO 1875248154 ZSVVSRZUFDBCJL-UHFFFAOYSA-N 208.286 1.912 0 50 BDAA O=C(O)[C@H]1CC(=O)N(Cc2cccs2)C1 40090 HNEDKCTVOYJYQI-ZETCQYMHSA-N 225.269 1.181 0 50 BDAA in-vitro CC(C)(C)C(=O)N1CC[C@@H](O)CC12CCC2 1875268337 NXJFHKHUXBYWFA-SNVBAGLBSA-N 225.332 1.939 0 50 BDAA C=CC(=O)N[C@H]1CCCC[C@H]1n1cccn1 390834573 FGUXTXVIUQRBBC-WDEREUQCSA-N 219.288 1.669 0 50 BDAA CC(C)[C@@H]1C[C@](C(=O)O)(n2ccnc2)CCO1 1776006970 CZPRQIUABRVZSL-CMPLNLGQSA-N 238.287 1.498 0 50 BDAA Cn1c(S)nnc1[C@@H]1CCCC[C@@H]1C(=O)O 1857783613 CKKUOAKCOCMVKJ-RQJHMYQMSA-N 241.316 1.462 0 50 BDAA CN1C[C@@H](CC(=O)O)CC[C@H]1C(F)(F)F 1857783076 MZZDBIDQRJHDMG-RQJHMYQMSA-N 225.210 1.734 0 50 BDAA CC(C)CNC(=O)[C@H](C)N(C)CC1(C)COC1 625795533 YQVXYNQYQZKYEV-NSHDSACASA-N 242.363 1.115 0 50 BDAA CS(=O)(=O)C1CN(Cc2ccc(F)cc2)C1 334950359 JTXDYWJBMVDWTB-UHFFFAOYSA-N 243.303 1.055 0 50 BDAA C1CCN([C@H]2CCCN([C@H]3CCOC3)CC2)C1 336180246 SVPIVVNHEDKYAQ-KBPBESRZSA-N 238.375 1.726 0 50 BDAA CC1(C)[C@H]2C[C@@H](NC(=O)c3coc(O)n3)C[C@H]21 2325804528 XCSLWDXYUXATSW-RNLVFQAGSA-N 236.271 1.545 0 50 BDAA COC(=O)c1ccc2c(c1)nnn2C(C)C 171402 RBRRVGONXXCEBA-UHFFFAOYSA-N 219.244 1.799 0 50 BDAA CCC(=O)Nc1nc(C)nc(C)c1C(C)=O 441075 SZYOCURNLMRUTI-UHFFFAOYSA-N 221.260 1.645 0 50 BDAA C[C@H]1CCCCN1c1ccc(N)cc1C(N)=O 472331 ATQZVNGWOGNJEU-VIFPVBQESA-N 233.315 1.747 0 50 BDAA Cc1nc(N2CC[C@H](N(C)C)C2)nc(C)c1C 2356152515 MVWKVCXXPHWRRH-LBPRGKRZSA-N 234.347 1.542 0 50 BDAA O=C1NC(=O)/C(=C/c2ccccc2Cl)N1 2954569 CVCARONLQOISKW-YVMONPNESA-N 222.631 1.520 0 50 BDAA Cc1cc(-c2ccccc2)[n+]2nc(N)sc2n1 3190894 PYYZLTDROOXFAZ-UHFFFAOYSA-N 243.315 1.834 0 50 BDAA CCOc1ccc([C@@]2(C)NC(=O)NC2=O)cc1 4219055 VAHWJQLCMYETMH-GFCCVEGCSA-N 234.255 1.140 0 50 BDAA COc1ccc(Cc2nn3cnnc3s2)cc1 4487480 XVXHCTYBDAGECE-UHFFFAOYSA-N 246.295 1.785 0 50 BDAA CN(C)c1nccc(NCCC(C)(C)O)n1 309324497 QMMNEHIMIIJBBG-UHFFFAOYSA-N 224.308 1.116 0 50 BDAA CN(CCCO)Cc1ccc2cn[nH]c2c1 281738047 JUWISIFUPHHUCT-UHFFFAOYSA-N 219.288 1.377 0 50 BDAA CC(C)(C)OC(=O)N[C@@H]1[C@H]2CC[C@@H]1CNC2 100295014 HHYUNZXSGVNMOY-MYJAWHEDSA-N 226.320 1.509 0 50 BDAA CSc1ccccc1S(N)(=O)=O 36533123 FFFHZZFNHCYBNX-UHFFFAOYSA-N 203.288 1.056 0 50 BDAA CC(C)(C)OC(=O)N1CCC2(CNC2)[C@H](F)C1 306681410 OBCVGYCZSFSHTM-SECBINFHSA-N 244.310 1.555 0 50 BDAA CCOC(=O)Cc1cnc(Br)nc1 116435155 LFTXMVSYXVYZTC-UHFFFAOYSA-N 245.076 1.345 0 50 BDAA Cc1cc(=O)cc(C)n1NC(=O)c1ccccc1 71774311 CMTACUUHNCBUHX-UHFFFAOYSA-N 242.278 1.849 0 50 BDAA Cn1nccc1NC(=O)CC1CC(F)(F)C1 334765457 QSCKMBTWZQXCPI-UHFFFAOYSA-N 229.230 1.794 0 50 BDAA O=C(Cc1cccs1)N1CC(CF)C1 335222659 ROGHUXBTSCGHDO-UHFFFAOYSA-N 213.277 1.719 0 50 BDAA C1CC(CN2CCC[C@@]3(CCNC3)C2)C1 72131866 RJXJTEJXCKHOPE-ZDUSSCGKSA-N 208.349 1.862 0 50 BDAA CN(C[C@H](O)COC(C)(C)C)c1ccn(C)n1 239654256 BNBUZNFDCAOMBH-JTQLQIEISA-N 241.335 1.032 0 50 BDAA O=C(O)[C@H]1CS[C@@H](c2cc(F)ccc2F)N1 36576381 MYTWAZGPELUBSV-BDAKNGLRSA-N 245.250 1.753 0 50 BDAA CCOC(=O)c1nc(Br)ccc1N 71255437 QZGDHJMYRCGCJG-UHFFFAOYSA-N 245.076 1.603 0 50 BDAA CC[C@H](C)N(C)CCNC(=O)[C@H]1CCCO1 245399688 WXMKMTAOMOUXOG-WDEREUQCSA-N 228.336 1.012 0 50 BDAA COC(=O)/C=C/c1cccc(C2OCCO2)c1 85999773 PDKMBRVINCRWLD-AATRIKPKSA-N 234.251 1.918 0 50 BDAA CCCCNC(=O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O 232987261 KHDUOMPZLGJNQN-XWLWVQCSSA-N 237.299 1.426 0 50 BDAA O=C(O)[C@@]12C[C@@H]1CN(Cc1ccccc1)C2 141326824 COCNBXQWBCBUHL-DGCLKSJQSA-N 217.268 1.593 0 50 BDAA COC(=O)c1ccnc(O)c1C(F)(F)F 238323804 FXHNFGATFXCUOS-UHFFFAOYSA-N 221.134 1.593 0 50 BDAA O=Cc1cc(O)c(Br)cc1O 96024990 GGGKQVNDFXTJCS-UHFFFAOYSA-N 217.018 1.673 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CC2(CC[C@@H]2N)C1 91305056 UXISSJKZFYQLHL-QMMMGPOBSA-N 212.293 1.345 0 50 BDAA COC(=O)[C@@H]1CC[C@@H](Cc2ccccc2)[C@H]1O 257359176 YVWLPSUNFNAMMJ-YNEHKIRRSA-N 234.295 1.789 0 50 BDAA COC(=O)CCN(OC)C(=O)OC(C)(C)C 260620351 CVHMBOVSMFWTHE-UHFFFAOYSA-N 233.264 1.348 0 50 BDAA CCOCCC(=O)NCc1cnc(C)c(C)c1 584896621 XOWHAMQDRKAOGM-UHFFFAOYSA-N 236.315 1.741 0 50 BDAA Cc1cc2c[nH]nc2cc1[C@@H]1CNC[C@H](CN)C1 757207456 BFHFLCYJVCBITP-QWRGUYRKSA-N 244.342 1.523 0 50 BDAA O=S(=O)(Cc1cnns1)CC1CCCC1 1875279176 AMZXBVUWLLPPGM-UHFFFAOYSA-N 246.357 1.643 0 50 BDAA Cn1c(Br)nc2ncncc21 215221367 OUADNYXXHOCEKH-UHFFFAOYSA-N 213.038 1.126 0 50 BDAA CCn1cnc2c(N3CCCOC3)ncnc21 408524469 UUVZVRDVESLGNH-UHFFFAOYSA-N 233.275 1.030 0 50 BDAA O=C(Nc1cnns1)c1ccsc1 170603830 VXYWFDXAITWJDQ-UHFFFAOYSA-N 211.271 1.852 0 50 BDAA CCC(=O)[C@@H](C)OC(=O)c1cnn2ncccc12 585137947 CQIPFGDDQUHZQK-MRVPVSSYSA-N 247.254 1.254 0 50 BDAA C[C@H](N[C@@H]1CCCC[C@H]1O)c1ccnn1C 193306847 VYPDBUQJTCGOHN-HOSYDEDBSA-N 223.320 1.374 0 50 BDAA c1cn(C[C@H]2CCOC2)c(C2CCOCC2)n1 1875249725 UCZIDNRTOHBNKU-LLVKDONJSA-N 236.315 1.814 0 50 BDAA CN(C)c1ccnc2sc(C(N)=O)c(N)c12 227042 APQCIRNWAACMSD-UHFFFAOYSA-N 236.300 1.043 0 50 BDAA in-vitro CCOc1ccc(-c2cnc(N)nc2N)cc1 374791 LZCLEKYLVFDIKW-UHFFFAOYSA-N 230.271 1.707 0 50 BDAA Cc1cccc(CNC(=O)N[C@H]2CC[C@H](N)C2)c1 216438070 SJINSGKPFJPIIE-STQMWFEESA-N 247.342 1.674 0 50 BDAA CC(C)(C)OC(=O)N[C@H](CC1CC1)C(=O)O 2392266 GKRRTFCDSZGFSZ-MRVPVSSYSA-N 229.276 1.764 0 50 BDAA in-vitro Cc1nn(C)cc1-c1cc(C(=O)O)on1 2538060 JMBLIUHKCUGQRU-UHFFFAOYSA-N 207.189 1.082 0 50 BDAA in-vitro COc1ncc(Br)cc1C(=O)O 4352712 SJLXURQPRRMPIV-UHFFFAOYSA-N 232.033 1.551 0 50 BDAA in-vitro Cc1ccccc1[S@](=O)Cc1nnc(C)n1C 123419161 JFNWFWHTCDFKQM-KRWDZBQOSA-N 249.339 1.740 0 50 BDAA C[C@@H](NC(=O)OC(C)(C)C)c1ncc[nH]1 15020955 CMYFEAWQLOVLPN-SSDOTTSWSA-N 211.265 1.995 0 50 BDAA in-vitro CCCNCc1ccc(OCCO)c(OC)c1 13717566 BJHAWKBWVPJFNS-UHFFFAOYSA-N 239.315 1.566 0 50 BDAA Cc1cn(CCNC(=O)c2ccc(F)cc2)nn1 1857702734 BBCXSRYZYOYZRD-UHFFFAOYSA-N 248.261 1.156 0 50 BDAA NCc1nnc(NCc2c(F)cccc2F)o1 1772700766 FBOWTSLENUDREV-UHFFFAOYSA-N 240.213 1.419 0 50 BDAA O=C1CCCN1[C@@H]1CCN([C@H]2C=CCCC2)C1 334359172 VLVHDTKBMXGFEO-QWHCGFSZSA-N 234.343 1.792 0 50 BDAA OC[C@H]1CN(C2CCCC2)CCC1(F)F 336031938 QHUQEYCKDAFZNX-SECBINFHSA-N 219.275 1.879 0 50 BDAA COc1ccc([C@@H](O)C(C)(C)CO)cc1 1697007 OOOBGQWSBZYULR-LLVKDONJSA-N 210.273 1.747 0 50 BDAA CN1CCCC[C@H]1c1nnc2n1CCOCC2 2100534579 OHPDRZKKQDEYBI-JTQLQIEISA-N 236.319 1.008 0 50 BDAA CC1(C)Cc2ccccc2[C@H]2C[C@H](O)C(=O)N21 322064 JARCDROXSKEJGZ-NEPJUHHUSA-N 231.295 1.656 0 50 BDAA biogenic O=C(NCCc1ccc(O)cc1)c1ccccn1 1016488 YXENGKAXLJYJOP-UHFFFAOYSA-N 242.278 1.760 0 50 BDAA CCCN(CCOC)Cc1cccc2ncnn12 2356155525 GTSMASPWZLPKKW-UHFFFAOYSA-N 248.330 1.588 0 50 BDAA CCOc1ccc(Cl)cc1S(=O)(=O)NC 4839866 SOAGFDLRYMZUOS-UHFFFAOYSA-N 249.719 1.647 0 50 BDAA CCCCC[C@@]1(C)NCCN2C(=O)CS[C@@H]21 55158112 YCUZPMGVUVYLFU-VXGBXAGGSA-N 242.388 1.830 0 50 BDAA biogenic C[C@@H]1CCN(Cc2ccccc2)C[C@H]1O 114482420 QRGQXVUZVXXWAG-DGCLKSJQSA-N 205.301 1.889 0 50 BDAA c1ccc2c(N3CCNCC3)nccc2c1 26898944 IDFYLSABDUMICK-UHFFFAOYSA-N 213.284 1.644 0 50 BDAA in-vivo COc1ccc(OC[C@@H](N)C2CC2)cc1 68902356 IDNWWUOFWVTRHR-GFCCVEGCSA-N 207.273 1.811 0 50 BDAA CNC(=O)c1c(C)c2ccccc2[nH]c1=O 170624561 FCGDHVJVEGSYBK-UHFFFAOYSA-N 216.240 1.196 0 50 BDAA COC(=O)CCc1cc(Br)no1 65336803 VFGGONYMVBNXJA-UHFFFAOYSA-N 234.049 1.543 0 50 BDAA CC(C)(C)OC(=O)[C@H](N)CCCCCCCN 115820639 CZUHROWWGMKXBH-LLVKDONJSA-N 244.379 1.955 0 50 BDAA O=C(O)C1(c2ccc(Cl)cc2)CC(O)C1 66327972 PQVUQOBVSQOFKH-UHFFFAOYSA-N 226.659 1.817 0 50 BDAA COc1ccccc1CN1CCC[C@H]1CO 11727384 QKGZWLIROBNKIK-LBPRGKRZSA-N 221.300 1.652 0 50 BDAA Cc1cc(F)ccc1C(=O)N1CCN[C@H](C)C1 126946565 GNJHYOHJGTYRTO-SNVBAGLBSA-N 236.290 1.568 0 50 BDAA O=C(O)c1ccc2ncc(Br)cn12 238673560 AZDUZRKBJVEDJX-UHFFFAOYSA-N 241.044 1.795 0 50 BDAA CC(C)(C)OC(=O)N1CCN[C@H]2CC[C@H]21 215198754 JIIFXMDXOJFVMW-DTWKUNHWSA-N 212.293 1.358 0 50 BDAA Cc1cc(C(=O)N2C[C@@H](F)C[C@H]2CO)c(C)o1 334367827 LERFUMFLFGFSHV-UWVGGRQHSA-N 241.262 1.441 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2C[C@@]2(CN)C1 76644051 INOKOAOSLHGWOK-LDYMZIIASA-N 212.293 1.202 0 50 BDAA FC[C@H]1CN(Cc2ccsc2)CCO1 334866113 WUJKFIJGLZMRMX-JTQLQIEISA-N 215.293 1.918 0 50 BDAA NNc1nc(Cl)ccc1Br 223743788 UDHSAXQJCPQKGM-UHFFFAOYSA-N 222.473 1.783 0 50 BDAA CC(C)n1nccc1-c1ccc(NC2CC2)nn1 426575156 SUXOVUYQKQDPNT-UHFFFAOYSA-N 243.314 2.495 0 50 BDAA Cc1ccc(S(=O)(=O)N2CC[C@@H]2C)cc1 96332035 LAQQJOLVFQMWPB-JTQLQIEISA-N 225.313 1.778 0 50 BDAA COc1ccc2c(c1)C(=O)NC(C)(C)N2 97756663 KXYNRIMCWCYMJC-UHFFFAOYSA-N 206.245 1.587 0 50 BDAA CCS[C@H]1CCC[C@@H]1NCC(OC)OC 253393468 ZLRXJKWRHNIEGP-UWVGGRQHSA-N 233.377 1.869 0 50 BDAA COC(C)(C)C[C@@H](C)NCc1cccnc1N 534661112 GQNVRGHOHOYKNT-SNVBAGLBSA-N 237.347 1.957 0 50 BDAA Cc1nn(C)c2nc3c(c(N)c12)C(=O)C[C@H](C)C3 616591778 RMMNECGNXUSIAN-ZCFIWIBFSA-N 244.298 1.624 0 50 BDAA CCOC(=O)c1cncc(-c2cc[nH]n2)c1 725273085 QOYXPBIALRATDG-UHFFFAOYSA-N 217.228 1.648 0 50 BDAA C=CC(=O)N1CCSC[C@H]1C1CCC1 863970839 VXPIVSBZGMQNQR-JTQLQIEISA-N 211.330 1.917 0 50 BDAA CC1CN(C(=O)CCc2nnc(C3CC3)o2)C1 1875270757 NQDBNJJGISWQIH-UHFFFAOYSA-N 235.287 1.358 0 50 BDAA C=CC(=O)NCCOc1ccc2c(c1)CCC2 1875366032 WCTLMGMPMXNBBA-UHFFFAOYSA-N 231.295 1.856 0 50 BDAA CCc1onc([C@H]2CCCOC2)c1C(=O)NC 1875306353 BETRGDYJUHHYRO-QMMMGPOBSA-N 238.287 1.491 0 50 BDAA C=CC(=O)N[C@@H]1CCN(C(=O)CC)C[C@H]1CC 1875366685 UKAJYMBPIDJHQK-GHMZBOCLSA-N 238.331 1.326 0 50 BDAA CN1[C@H]2CC[C@H]1CC(O)([C@H](N)c1ccccc1)C2 958527902 HYGKWJUWQYFCKK-MELADBBJSA-N 246.354 1.674 0 50 BDAA Nc1cc(Br)c2cc[nH]c2n1 44700200 MGOYMEQGRDQCME-UHFFFAOYSA-N 212.050 1.908 0 50 BDAA in-vitro CC(C)(C)OC(=O)N[C@H]1CNC[C@H](F)C1 95743453 ACHGEWOGBWGEEL-HTQZYQBOSA-N 218.272 1.211 0 50 BDAA in-vitro CSC[C@@H](O)CN1C[C@H](C)OCC1(C)C 170085609 KCUQMDACPUMLBY-UWVGGRQHSA-N 233.377 1.210 0 50 BDAA CN[C@H]1CCCN(Cc2cc(OC)ns2)C1 399063653 PJNRCWMDNWFWQH-VIFPVBQESA-N 241.360 1.336 0 50 BDAA COc1ccc(OC)c(/C=C/C(=O)O)c1 74092 JPQWWJZORKTMIZ-ZZXKWVIFSA-N 208.213 1.802 0 50 BDAA biogenic,in-vitro CCOC(=O)c1[nH]c(C)c(C(=O)O)c1CC 393121 RJOISZOCWOBAAL-UHFFFAOYSA-N 225.244 1.760 0 50 BDAA in-vitro C[C@H]1CC[C@H](C(=O)Nc2cccnc2)O1 121863019 DIWHSIXQVBRPRS-WCBMZHEXSA-N 206.245 1.588 0 50 BDAA CNC(=O)c1ccc(Br)s1 16576884 AACIFRQMXAAYAM-UHFFFAOYSA-N 220.091 1.870 0 50 BDAA in-vitro C[C@]1(NC(=O)CCc2ccccc2O)CCOC1 157003455 OFCUHPQDJSCWHN-AWEZNQCLSA-N 249.310 1.620 0 50 BDAA CCN1CCN(C[C@@H]2CCCCCN2)CC1 34792348 WOKYNTLBARCHPE-ZDUSSCGKSA-N 225.380 1.156 0 50 BDAA in-vitro COc1cccc(OCCN2CCOCC2)c1 19637884 CUOPEYVTFFBMDT-UHFFFAOYSA-N 237.299 1.406 0 50 BDAA CC(C)(C)NS(=O)(=O)c1ccc(O)cc1 19733527 AOCCGMAXRARECN-UHFFFAOYSA-N 229.301 1.469 0 50 BDAA Cc1nn(CC(F)(F)F)cc1C(=O)O 15809716 CHTJYARIOYPNAG-UHFFFAOYSA-N 208.139 1.452 0 50 BDAA in-vitro COC(=O)c1ccc(Br)cc1O 28278706 JEMVEVUWSJXZMX-UHFFFAOYSA-N 231.045 1.941 0 50 BDAA in-vitro C=CC(=O)Nc1ccc(N2CCCC2=O)cn1 820437545 TXFSFJOWABWUDN-UHFFFAOYSA-N 231.255 1.333 0 50 BDAA C=CC(=O)N1CCC[C@H]1[C@H]1CCCOC1 820436661 FZJQWXOGKXXWIQ-QWRGUYRKSA-N 209.289 1.590 0 50 BDAA CC(C)OC[C@H](O)CSc1ccccn1 272311 LBSSOCLMOSAKIJ-JTQLQIEISA-N 227.329 1.960 0 50 BDAA Cc1cn(C)nc1CNc1ccc(CCO)nc1 1651161996 FENLIVOEDSOMOP-UHFFFAOYSA-N 246.314 1.270 0 50 BDAA O=C1C=CC(=O)c2c1cccc2[N+](=O)[O-] 4530603 VSBOSAGJYNRBJN-UHFFFAOYSA-N 203.153 1.530 0 50 BDAA O=C(O)[C@@H]1CC=CC[C@H]1C(=O)Nc1cnccn1 6699468 DBUYWQOHIJTZNR-RKDXNWHRSA-N 247.254 1.082 0 50 BDAA CCn1ncnc1CN(C)[C@H](C)c1cccnc1 67983395 CHUHPFFTPVYUNU-LLVKDONJSA-N 245.330 1.886 0 50 BDAA C[C@@H]1CN(CC[C@H]2CCCCO2)S(=O)(=O)C1 335302773 OVNAHKDECFPGLU-GHMZBOCLSA-N 247.360 1.227 0 50 BDAA CS(=O)(=O)Nc1ccc(F)cc1F 29685 IRVMSEBLRDJNFC-UHFFFAOYSA-N 207.201 1.336 0 50 BDAA C[C@@H]1CCC[C@@H](N2CCN(C=O)CC2)C1 220370 NZYWGSAPGWWQQO-VXGBXAGGSA-N 210.321 1.339 0 50 BDAA COC(=O)c1cc(C)nc2c1c(C)nn2C 2733943 XFDJZZSZWMGAQJ-UHFFFAOYSA-N 219.244 1.372 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@@H](CO)C1 1436150 HKIGXXRMJFUUKV-MRVPVSSYSA-N 201.266 1.236 0 50 BDAA COc1cc(-c2cc[nH]n2)c(=N)[nH]c1C 2356147003 DDQCSERNFPINLO-UHFFFAOYSA-N 204.233 1.201 0 50 BDAA O=c1cnc2ccc(Br)cc2[nH]1 4344044 PXVQWJPOMIRXQL-UHFFFAOYSA-N 225.045 1.686 0 50 BDAA CCn1nnnc1NCc1ccc(F)cc1 8340046 WCEFRTWZBKEBHB-UHFFFAOYSA-N 221.239 1.444 0 50 BDAA C[C@H]1C[C@H](Nc2ncc(F)cn2)CS1 307386033 JKCYWFDXNYHCMM-XPUUQOCRSA-N 213.281 1.922 0 50 BDAA CC(C)(CO)S(=O)(=O)c1ccccc1 258892333 NJQGXOXSSPNSOK-UHFFFAOYSA-N 214.286 1.231 0 50 BDAA Cc1cccnc1C[C@H](C)n1cnnc1 65387554 ODJHVKXFTWYNLU-JTQLQIEISA-N 202.261 1.785 0 50 BDAA CC(=O)Nc1ccc2c(C)cc(=O)[nH]c2c1 141806 SLRIAWDOXOGMSF-UHFFFAOYSA-N 216.240 1.795 0 50 BDAA biogenic CCn1cc(CNC(=O)c2ccoc2C)cn1 2764551 CCSICFLXUGAZPU-UHFFFAOYSA-N 233.271 1.734 0 50 BDAA Cc1ccccc1NC(=O)C(=O)N1CCCCC1 4725037 UEJQGWWOLNMTPM-UHFFFAOYSA-N 246.310 1.946 0 50 BDAA COc1ccc(C(=O)N[C@@H]2CCNC2)c(C)c1 127256008 QLBRELIKDGOJLP-SNVBAGLBSA-N 234.299 1.095 0 50 BDAA CN(C)[C@H]1CCCN(C2CCSCC2)C1 32513721 JLOGRPLFDPCMET-LBPRGKRZSA-N 228.405 1.908 0 50 BDAA CCn1cnnc1CNc1ccccn1 158180498 DCGJIWUADIHSOC-UHFFFAOYSA-N 203.249 1.305 0 50 BDAA C[C@@H]1CN(Cc2cnn[nH]2)CCC1(F)F 336254166 KWSJXODTYBWRAG-SSDOTTSWSA-N 216.235 1.282 0 50 BDAA O=C(C[C@H]1C=CCC1)N1CC[C@](F)(C(=O)O)C1 262693537 APLUAOXUDVKNNG-JOYOIKCWSA-N 241.262 1.368 0 50 BDAA c1cc2c(nc1-c1nn[nH]n1)CCCC2 379928392 UZJNDADZGZUFKW-UHFFFAOYSA-N 201.233 1.141 0 50 BDAA Nc1ccnc(N2CC[C@@H](N3CCCCC3)C2)n1 228004511 XHSQYHUIXZINAQ-LLVKDONJSA-N 247.346 1.123 0 50 BDAA CN(C(=O)OC(C)(C)C)C1CC(N)C1 95743009 OMNOXYPUAHSJRZ-UHFFFAOYSA-N 200.282 1.343 0 50 BDAA Cc1nc(CN(C)C)n(Cc2ccc(F)cc2)n1 823717514 FOTNCSKGNCMISB-UHFFFAOYSA-N 248.305 1.836 0 50 BDAA CC(C)(C)OC(=O)N1CCS[C@H]1CC(=O)O 958528833 WDLNGGVWTABTTN-ZETCQYMHSA-N 247.316 1.771 0 50 BDAA Cc1[nH]nc(CN(C)[C@@H](C)CC(N)=O)c1Cl 952975787 LEPVQRRUBOVCDQ-LURJTMIESA-N 244.726 1.067 0 50 BDAA C[C@H]1CCc2[nH]c(=O)c(C(=O)O)cc2C1 43404556 ZUFHBIONPYXSHS-LURJTMIESA-N 207.229 1.198 0 50 BDAA in-vitro C=CC(=O)N[C@@H]1CCC[C@H]1Cc1cnn(C)c1 1335287123 KGLUFNFQXPQXSG-NWDGAFQWSA-N 233.315 1.434 0 50 BDAA CO[C@@H]1C[C@H](c2ncc[nH]2)N(c2cnccn2)C1 888077614 LOYXXRQSENJXTO-NXEZZACHSA-N 245.286 1.166 0 50 BDAA CC(C)(C)OC(=O)N1CC2(CCCN2)C1 44137630 YSRVDGYYECHRCC-UHFFFAOYSA-N 212.293 1.359 0 50 BDAA in-vitro NC(=O)/C=C\c1ccc(Br)cc1 44258484 PFAWHKGYPQXDSK-UTCJRWHESA-N 226.073 1.948 0 50 BDAA in-vitro COC(=O)c1cc(N)c(O)c(Br)c1 72319837 GNQMYGQWBUNZBZ-UHFFFAOYSA-N 246.060 1.524 0 50 BDAA in-vitro CCOc1cc(N2CCC[C@H](CO)C2)ncn1 83321040 FWWDYRPLICJLGT-JTQLQIEISA-N 237.303 1.084 0 50 BDAA in-vitro O=C(CNCc1ccccc1)Nc1nccs1 39384995 GJHFSBVIBIRIPR-UHFFFAOYSA-N 247.323 1.871 0 50 BDAA COC(=O)[C@H](C)N(C(=O)CC1CC1)C1CCC1 170611506 ROAAHWKQBWTYOX-VIFPVBQESA-N 239.315 1.729 0 50 BDAA Cc1ccc(OCc2ncnn2C)cc1F 192577519 DNHNRJDBLAURKJ-UHFFFAOYSA-N 221.235 1.842 0 50 BDAA COc1cnc(-c2cnc3c(c2)CCN3C)nc1 1875248772 NILBWHSCXUBHMZ-UHFFFAOYSA-N 242.282 1.540 0 50 BDAA COc1nc(C)cc(N2C[C@H](O)C(C)(C)C2)n1 408452229 OONOKZXIUFPWHQ-VIFPVBQESA-N 237.303 1.001 0 50 BDAA CCOC(=O)C(=O)Nc1ccc(Cl)cn1 2064690 LSQWUGYWDZRKNW-UHFFFAOYSA-N 228.635 1.237 0 50 BDAA in-vitro NCc1cccc(OC[C@@H]2CCCO2)c1 14000195 VQHVEECMNCLZGU-LBPRGKRZSA-N 207.273 1.703 0 50 BDAA in-vitro CCOCCN[C@@H]1CC[C@@H](c2ccnn2C)C1 1615054604 MNZBPSDTQCCYIQ-VXGBXAGGSA-N 237.347 1.682 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@H](N)C(C)(C)C1 34371239 MNJCZOJFFXXZKR-VIFPVBQESA-N 228.336 1.981 0 50 BDAA in-vitro Cc1nc2c(-c3ccccn3)nsc2c(=O)[nH]1 1775972931 DHPBYKNVJQEMBG-UHFFFAOYSA-N 244.279 1.750 0 50 BDAA COc1ccccc1NC(=O)c1nc[nH]n1 5729876 WEOSNDYHFMTWJK-UHFFFAOYSA-N 218.216 1.066 0 50 BDAA CCOC(=O)c1cc(=O)[nH]c2ccccc12 13470856 WTHATVQLTWYSCI-UHFFFAOYSA-N 217.224 1.705 0 50 BDAA biogenic,in-vitro COC(=O)c1cccc2[nH]cc(C=O)c12 11919629 HWQJAOMFBDZMPB-UHFFFAOYSA-N 203.197 1.767 0 50 BDAA in-vitro CC[C@@H](CNCc1cscn1)C(=O)OC 585116653 DLOOLZPCWCPSMA-QMMMGPOBSA-N 228.317 1.432 0 50 BDAA O=C1NCCC[C@H]1c1nc(-c2ccccc2)no1 1248274369 CVQRMVFAQVTFEH-SNVBAGLBSA-N 243.266 1.730 0 50 BDAA C=CC(=O)N[C@@H]1CCOc2c(F)cccc21 848979165 NQPREMQSSBFTBO-SNVBAGLBSA-N 221.231 1.952 0 50 BDAA C[C@@]1(C(=O)NCc2cccc(O)c2)C[C@@H]1F 335652420 BHOUYRAPGFUUSE-CMPLNLGQSA-N 223.247 1.757 0 50 BDAA Cc1cn(C)nc1CN1C[C@H]2CCC[C@@]2(N)C1 903769909 RINHRTOEOAOHHQ-DGCLKSJQSA-N 234.347 1.042 0 50 BDAA CC[C@@H](O)CN(C)CC1(CO)CCCC1 822604664 WLNTUNUOTQUYKY-LLVKDONJSA-N 215.337 1.242 0 50 BDAA Nc1nc(CNC(=O)[C@@H]2CC=CCC2)cs1 827722053 VXCQYILWTBBHHU-MRVPVSSYSA-N 237.328 1.698 0 50 BDAA C[C@H](c1ccccc1)N1C[C@@H](CO)OC1=O 139324 DLSXXQPFKFHRSW-KOLCDFICSA-N 221.256 1.561 0 50 BDAA CC(C)(C)OC(=O)N[C@H]1CCC[C@@H]1C(=O)O 1081349 BUEPEVBYNBQNED-YUMQZZPRSA-N 229.276 1.764 0 50 BDAA Cc1cc(N)nn1Cc1ccc(F)cc1 1428881 GHXDTVQDHMPRFQ-UHFFFAOYSA-N 205.236 1.961 0 50 BDAA COc1cccc([C@@H]2O[C@H]2C(=O)O)c1OC 2155679 IQSMAZGCLQABEP-VHSXEESVSA-N 224.212 1.228 0 50 BDAA C[C@H](C(=O)O)[C@@H](C(=O)O)c1ccccc1 4797966 MLAWEKSPGNGPNZ-IONNQARKSA-N 208.213 1.576 0 50 BDAA Cc1cc(C(=O)Nc2nccs2)no1 7654640 MAMWKWMOTZIUEB-UHFFFAOYSA-N 209.230 1.692 0 50 BDAA CCN1C(=O)C2(OCCCO2)c2cccc(C)c21 8843674 KCVQZTCQUABATD-UHFFFAOYSA-N 247.294 1.951 0 50 BDAA CC(=O)NCCc1ccc(C(=O)O)cc1 1593032 GFUFUJMSZWBPNH-UHFFFAOYSA-N 207.229 1.063 0 50 BDAA in-vitro O=C(O)[C@H]1C(=O)NC[C@H]1c1ccc(Cl)cc1 22782133 UNTIWFGDNPKRDT-DTWKUNHWSA-N 239.658 1.254 0 50 BDAA Fc1cccc(CN2CCNCC2)c1F 20028484 GBODJTRKPPKFDZ-UHFFFAOYSA-N 212.243 1.370 0 50 BDAA CCCO[C@H](C)c1nc2c([nH]1)CCCNC2=O 65384741 WYEBTOKUZCCPQJ-MRVPVSSYSA-N 237.303 1.573 0 50 BDAA COC(=O)[C@H]1CCn2c(nnc2C(C)(C)C)C1 118197256 LOQDJZFADHLTCJ-QMMMGPOBSA-N 237.303 1.311 0 50 BDAA CCN[C@H](CC)C(=O)c1ccc2c(c1)OCO2 71545419 YERSNXHEOIYEGX-SNVBAGLBSA-N 235.283 1.986 0 50 BDAA in-vitro C=Cn1cc(CN2CCC[C@@H](C)[C@@H]2C(=O)O)cn1 424420872 RDVZSHGRALUHLC-ZYHUDNBSSA-N 249.314 1.669 0 50 BDAA OC[C@@H]1CCCC[C@H]1N[C@H]1CCSC1 300394623 SFTCTULRMQLPKW-GARJFASQSA-N 215.362 1.633 0 50 BDAA CCn1cc(-c2nnc(S)n2CC)cn1 2573482 RPOJAPVGAUPDQM-UHFFFAOYSA-N 223.305 1.470 0 50 BDAA Cc1ccnc(NC(=O)c2cc[nH]n2)c1 8410243 YTSBDQHFXBDZBE-UHFFFAOYSA-N 202.217 1.365 0 50 BDAA CN[C@@H](C)Cc1ccc2c(c1)OCCO2 11596827 UJKWLAZYSLJTKA-VIFPVBQESA-N 207.273 1.608 0 50 BDAA biogenic,in-vitro CN(C)Cc1cccc(N2CCNCC2)c1 77019672 RDBLNZMGFQXARO-UHFFFAOYSA-N 219.332 1.158 0 50 BDAA NC[C@@H]1CCCC[C@@H]1N[C@@H]1CCC[C@H](CO)C1 261564135 XNCGGGYEBSGQIF-FQUUOJAGSA-N 240.391 1.645 0 50 BDAA C[C@H](NC1C[C@H]2C[C@@H]2C1)c1ccc(O)nn1 333355074 BWNXFHMBVUZPGW-DJLDLDEBSA-N 219.288 1.631 0 50 BDAA CCOC(=O)c1ccc2nc[nH]c(=O)c2c1 30678430 PLBXHLDCTMXWKA-UHFFFAOYSA-N 218.212 1.100 0 50 BDAA CSc1ccc(Br)nn1 238409115 SYHKGJULCPNBCX-UHFFFAOYSA-N 205.080 1.961 0 50 BDAA COc1ccc(-c2cnn(CCO)c2)c(OC)c1 49836197 FJEBEUNPLMPWOT-UHFFFAOYSA-N 248.282 1.560 0 50 BDAA CCOC(=O)CC(=O)C[C@@H]1CC[C@H](C)C1=O 45028103 MPVIVWKLTPFZQR-IUCAKERBSA-N 226.272 1.514 0 50 BDAA CNCC1CCN(C[C@@H]2CCCOC2)CC1 82581725 MFQFQSAUKBHLNB-ZDUSSCGKSA-N 226.364 1.344 0 50 BDAA CC(=O)[C@@](C)(O)CN1CCC[C@](C)(F)C1 336266721 IIJAEIVUBRINEK-QWRGUYRKSA-N 217.284 1.150 0 50 BDAA C[C@H](Cc1cnccn1)N(C)Cc1nccs1 97568876 WJPJSELOQLQEFL-SNVBAGLBSA-N 248.355 1.996 0 50 BDAA COC(=O)c1c(C)nc(Cl)nc1Cl 91301366 LJPTXNUMWNYLDV-UHFFFAOYSA-N 221.043 1.878 0 50 BDAA COc1cc(C(C)(C)C(=O)O)ccc1N 238333382 SBSXHBCKEPSLQU-UHFFFAOYSA-N 209.245 1.640 0 50 BDAA Cn1cncc1CN1CCC[C@@](C)(F)C1 295958497 HPVBCQGGFSBOQY-LLVKDONJSA-N 211.284 1.744 0 50 BDAA CCc1ncc(CN2CCCC[C@@H]2C(=O)O)cn1 244724542 MWBVMKMARWSYPV-LLVKDONJSA-N 249.314 1.478 0 50 BDAA COC(=O)c1cc(CN)n2c1CCCC2 708087381 BHFHEIYSUOOREI-UHFFFAOYSA-N 208.261 1.070 0 50 BDAA Cc1ccc2c(=O)n(CC3(C)COC3)cnc2c1 825206883 REZYIFNUBHEDIQ-UHFFFAOYSA-N 244.294 1.741 0 50 BDAA CCCOC[C@H]1CCN(c2ncc(F)cn2)C1 822973951 MLLCLLWJHGYDLL-JTQLQIEISA-N 239.294 1.869 0 50 BDAA O=Cc1cn2c(Br)cccc2n1 66054632 MKPYXJBRSQWUJN-UHFFFAOYSA-N 225.045 1.909 0 50 BDAA in-vitro Brc1cnn([C@H]2CCOC2)c1 69624552 DUCXLVIAUPCYIC-ZETCQYMHSA-N 217.066 1.607 0 50 BDAA in-vitro C=CC(=O)N[C@@H]1CCCc2nn(C)cc21 1335860968 YSHURTNJUBEPFO-SECBINFHSA-N 205.261 1.100 0 50 BDAA COc1ccccc1-c1ccnc(NN)n1 49474293 DDOHDPZDSPMXKZ-UHFFFAOYSA-N 216.244 1.438 0 50 BDAA in-vitro CCC[C@H](C)C(=O)N1[C@H](C)CCS1(=O)=O 1775989477 BKYLSUYFIFXDHK-DTWKUNHWSA-N 233.333 1.373 0 50 BDAA C[C@H](O)CCNC(=O)N[C@@H]1CC[C@@H](C)[C@@H](C)C1 221821141 QLFSLKCNOHGWET-NOOOWODRSA-N 242.363 1.881 0 50 BDAA c1ccc2c(c1)OB(B1Oc3ccccc3O1)O2 169744990 WYBQOWXCLDXZNR-UHFFFAOYSA-N 237.816 1.984 0 50 BDAA in-vitro Cc1csc2ncnc(N[C@H]3CNC(=O)C3)c12 577075451 KFNIWVPLOSLBHN-SSDOTTSWSA-N 248.311 1.300 0 50 BDAA CCc1cc(CN(C)Cc2cnc(C)cn2)on1 1529138634 HALVUVAUNQDBCW-UHFFFAOYSA-N 246.314 1.967 0 50 BDAA O=C(OCc1ccccc1)N1CCC[C@@H](O)C1 161994 NDGWBAFATMSBHZ-GFCCVEGCSA-N 235.283 1.780 0 50 BDAA in-vitro O=C(O)CCSc1ncccc1C(=O)O 169543 BECQKEAJAOJORW-UHFFFAOYSA-N 227.241 1.347 0 50 BDAA in-vitro CC(C)(C)NS(=O)(=O)c1ccc(N)cc1 357408 XEJAJZSTMLRDKH-UHFFFAOYSA-N 228.317 1.346 0 50 BDAA in-vitro COc1ccc(C(C)=O)cc1NC(C)=O 345486 YAWSGLTYMVPIRM-UHFFFAOYSA-N 207.229 1.856 0 50 BDAA in-vitro CC(C)(C)OC(=O)NCCCCC(=O)O 2554979 GFMRZAMDGJIWRB-UHFFFAOYSA-N 217.265 1.766 0 50 BDAA in-vitro CNC(=O)[C@H](C)CN(C)c1ccc(F)cn1 225821839 WWZQLJUAIYUHEA-MRVPVSSYSA-N 225.267 1.039 0 50 BDAA COc1ccc(NC(=O)C(=O)NC(C)C)cc1 2892403 OTPFBKNRLBSHCT-UHFFFAOYSA-N 236.271 1.158 0 50 BDAA COCCNCc1ccc2c(c1)OCO2 5019900 RQPLNXRORONULE-UHFFFAOYSA-N 209.245 1.151 0 50 BDAA in-vitro C=CC(=O)N1CCC([C@@H](C)CC(=O)O)CC1 1875366683 UAWLZBLIZQTEJK-VIFPVBQESA-N 225.288 1.522 0 50 BDAA COC(=O)/C=C1\OC(=O)C(C)=C1Br 1565504912 GOKPGZYFWLVXRH-HYXAFXHYSA-N 247.044 1.269 0 50 BDAA CCOC(=O)CCC(=O)Nc1ccccc1 5592147 UFNUADZXPXJYBD-UHFFFAOYSA-N 221.256 1.968 0 50 BDAA COc1ccc(C[C@@H]2SC(=N)N=C2N)cc1 5702687 XKTBEPSQMXBQQV-VIFPVBQESA-N 235.312 1.645 0 50 BDAA C[C@H]1[C@@H](C)NCCN1C(=O)OC(C)(C)C 12357177 RMTXPZPWCLGBFD-BDAKNGLRSA-N 214.309 1.604 0 50 BDAA in-vitro O=C(O)c1nnc(-c2ccc(F)cc2)o1 32011916 ATRZEFITCDULRJ-UHFFFAOYSA-N 208.148 1.574 0 50 BDAA in-vitro O=C(c1cc(Cl)c[nH]1)N1CC2(CC(O)C2)C1 1857530660 YYQNWTOMYQXAQE-UHFFFAOYSA-N 240.690 1.265 0 50 BDAA Cc1c(CN(C)CCc2cnn(C)c2)cnn1C 216482145 COIPPRPKHVFIIE-UHFFFAOYSA-N 247.346 1.137 0 50 BDAA C[C@@H]1CN(CC(=O)NC2CCCC2)C[C@@H](C)O1 20572384 QNCQSPDETVOTHX-GHMZBOCLSA-N 240.347 1.154 0 50 BDAA CCOC(=O)CN1CCC[C@@H]1c1ccccn1 67894073 XWESDQDFDZKWHA-GFCCVEGCSA-N 234.299 1.782 0 50 BDAA Cc1ncn(CCNC(=O)NC(C)(C)C)c1C 827989613 BVPNZRIZOMUKDN-UHFFFAOYSA-N 238.335 1.598 0 50 BDAA Cn1cnc2cnc(-c3cccc(N)c3)nc21 2100534685 TZTODWPBNUGIAA-UHFFFAOYSA-N 225.255 1.613 0 50 BDAA O=C(O)c1cc2cccc(O)c2cc1O 156031 YELLAPKUWRTITI-UHFFFAOYSA-N 204.181 1.949 0 50 BDAA in-vivo Nc1ccn(-c2ccc(F)cc2)c(=O)c1 190510 PVEONMVQAXYZBY-UHFFFAOYSA-N 204.204 1.559 0 50 BDAA O=C(O)C[P@@](=O)(O)c1ccc(Cl)cc1 255024 QCEDYFLLECDYKF-UHFFFAOYSA-N 234.575 1.320 0 50 BDAA Cn1cnc2cnc(-c3ccccc3CO)nc21 2356152791 ARBGITRZCKPOJI-UHFFFAOYSA-N 240.266 1.523 0 50 BDAA CN(C)C[C@@H](Oc1ccc(Cl)cc1)C(=O)O 3683813 YLSIJOCNWGAODF-SNVBAGLBSA-N 243.690 1.734 0 50 BDAA CNC(=S)NCCc1c[nH]c2ccccc12 4685248 KTCBLMXNWYGCRT-UHFFFAOYSA-N 233.340 1.804 0 50 BDAA COc1cccc(CN2C[C@@H](C(=O)O)CC2=O)c1 8016241 JFCMWRAGMBVEOV-JTQLQIEISA-N 249.266 1.128 0 50 BDAA COc1cc(N2CCC[C@@H](C)CC2)nc(N)n1 226556753 RGSRAPYHPZPPJG-SECBINFHSA-N 236.319 1.694 0 50 BDAA CCOC(=O)[C@@H](C)C1CCC(O)CC1 115443940 UIDNGUYZFPHUIY-IDKOKCKLSA-N 200.278 1.737 0 50 BDAA CCOC(=O)c1ccc2oc(=O)[nH]c2c1 21924476 UETLWVQQGAKXES-UHFFFAOYSA-N 207.185 1.298 0 50 BDAA CNC(=O)Cc1noc(C[C@H]2C[C@H]3CC[C@H]2C3)n1 110682115 IPQGOTXUKZCIFD-LPEHRKFASA-N 249.314 1.337 0 50 BDAA CCOc1ccc(C(N)=O)cc1Br 20136283 SRZRPLQMWADZAD-UHFFFAOYSA-N 244.088 1.947 0 50 BDAA C[C@@H](Cc1cnccn1)N(C)C(=O)c1ccco1 219018805 YTGRCFCGILKUKB-JTQLQIEISA-N 245.282 1.773 0 50 BDAA CCOC(=O)CCN1CCC[C@H]1c1ccn[nH]1 253416891 JQICJKGDSNYZFD-NSHDSACASA-N 237.303 1.500 0 50 BDAA CCC[C@H](C)CN(CC)[C@@H]1CCS(=O)(=O)C1 32590342 LRHRDGXGBPGTCY-NWDGAFQWSA-N 247.404 1.932 0 50 BDAA COc1cc(CN2CCc3n[nH]cc3C2)ccn1 332604992 SDXFAOISCNIHJK-UHFFFAOYSA-N 244.298 1.372 0 50 BDAA Cc1cc(C)n([C@H](C)CNc2ncncn2)n1 219938641 SYLZCASADOMJQO-SNVBAGLBSA-N 232.291 1.358 0 50 BDAA CC[C@@H](NC(=O)c1cn[nH]c1)c1ncccc1C 215119088 NRPCHAMWIWBUMV-LLVKDONJSA-N 244.298 1.994 0 50 BDAA COc1cc(F)c(C(=O)O)cc1OC 32234800 DFGPPMUENMUUDV-UHFFFAOYSA-N 200.165 1.541 0 50 BDAA O=C([C@H]1CCCCO1)N1CCC(CF)CC1 334530859 AUGUOSNBBIVOJO-LLVKDONJSA-N 229.295 1.764 0 50 BDAA O=Cc1ccc(N2CCC[C@@H](C(=O)O)C2)o1 31973652 SKBRIWPGEGSGJR-MRVPVSSYSA-N 223.228 1.393 0 50 BDAA Cc1cnccc1N(C)C[C@H]1CCCN1C 334969210 QAAWOYHZDQAEOZ-GFCCVEGCSA-N 219.332 1.920 0 50 BDAA CC(C)CC(=O)N1CC[C@H]2CC[C@@H](C1)N2 132903019 DSGFFMSZHKIVFL-MNOVXSKESA-N 210.321 1.385 0 50 BDAA O=C(O)c1cnc(NCC2(CCO)CC2)s1 381103461 YFLLENKQRTXRAY-UHFFFAOYSA-N 242.300 1.416 0 50 BDAA CS(=O)(=O)c1ccc(C(=O)O)cc1Cl 42684489 HBBPBQPKQRWCBA-UHFFFAOYSA-N 234.660 1.442 0 50 BDAA in-vitro C[C@@H]1CC(=O)[C@@H]2[C@H]1[C@H]1C=C[C@H]2C12OCCO2 253477805 HQYHVPJKYHTCFR-VFWMFTPISA-N 220.268 1.387 0 50 BDAA Cc1cnc([C@H](C)NC(=O)c2cncc(F)c2)[nH]1 534660158 HKXONYCTRWMLMZ-QMMMGPOBSA-N 248.261 1.743 0 50 BDAA CN(C[C@H]1CCOC1)c1ncnc2[nH]ccc12 267278843 OMWIQZYCJRRCTG-SECBINFHSA-N 232.287 1.431 0 50 BDAA Cc1ccc(CC(=O)NC(C)(C)CO)cc1O 272413437 WNGJWCYAEVAFDJ-UHFFFAOYSA-N 237.299 1.130 0 50 BDAA C[C@H]1NCCC[C@@H]1NC(=O)c1cccc(CO)c1 585136569 KZLQSDZAYNIHGK-MFKMUULPSA-N 248.326 1.049 0 50 BDAA CC(C)n1ccnc1S(=O)(=O)CC1CC1 268743983 ZTCSXOCFEDYGQO-UHFFFAOYSA-N 228.317 1.648 0 50 BDAA Cn1cc(-c2noc(C(F)F)c2C(=O)O)cn1 675057924 RUZUIKDZMORBEK-UHFFFAOYSA-N 243.169 1.711 0 50 BDAA O=C1C2CCN(CC2)[C@@H]1Cc1cccnc1 67961333 RDZRUHBKCNPOPR-GFCCVEGCSA-N 216.284 1.287 0 50 BDAA in-vitro O=c1c2[nH]cnc2cnn1C1CCSCC1 1875303883 QZQUWCKJFLANFQ-UHFFFAOYSA-N 236.300 1.188 0 50 BDAA CON(C)C(=O)c1cccnc1Cl 37975926 KGZJITSOJPZKSG-UHFFFAOYSA-N 200.625 1.368 0 50 BDAA in-vitro O=C1CC(=O)CN(C(=O)OCc2ccccc2)C1 79036014 LWXKJIHFJCWJGM-UHFFFAOYSA-N 247.250 1.167 0 50 BDAA in-vitro COCCC1(c2noc(C(N)=O)n2)CCCC1 904096809 QQLWXFPOUDZHNN-UHFFFAOYSA-N 239.275 1.017 0 50 BDAA C[C@@H](CN)NC(=O)OCc1ccccc1 39952282 GGFHGJCSVCTZJU-VIFPVBQESA-N 208.261 1.260 0 50 BDAA in-vitro CC1(C)[C@@H](O)C[C@@H]1Nc1ncc(Cl)cn1 168310906 LOSYENCFLRNVKQ-YUMQZZPRSA-N 227.695 1.701 0 50 BDAA CN(c1nc(O)c2cnn(C)c2n1)[C@H]1CC1(C)C 408354471 LAAAXLQNRBYFRB-QMMMGPOBSA-N 247.302 1.304 0 50 BDAA C[C@@H](C(=O)O)N(C)C(=O)c1cccnc1Cl 195541803 ZDPUYGWGPQYPGU-LURJTMIESA-N 242.662 1.280 0 50 BDAA CC(C)[C@@H](NC(=O)c1cccs1)C(=O)O 187624 RXZNSDOUKYEHDZ-MRVPVSSYSA-N 227.285 1.587 0 50 BDAA in-vitro CCOC(=O)c1cnn(C2CCCC2)c1O 133071393 KOBQCUMWAFEPMJ-UHFFFAOYSA-N 224.260 1.881 0 50 BDAA OCC12CC3C[C@@H](C1)C1(OCCO1)[C@@H](C3)C2 138329272 FPNISAZZENBHIV-YECOWLKZSA-N 224.300 1.548 0 50 BDAA in-vitro O[C@@H](c1ccccn1)[C@H](O)c1ccccn1 12341700 HVIBJFDEUPZPPC-TXEJJXNPSA-N 216.240 1.244 0 50 BDAA Cc1ccc(C(=O)NC[C@H]2CCCO2)s1 13331155 VLIMFNBCFJRAPU-SECBINFHSA-N 225.313 1.965 0 50 BDAA C[C@H]1CN(C)c2ccccc2N(C(=O)CN)C1 237662475 RDLLMTDVQMOOKW-JTQLQIEISA-N 233.315 1.064 0 50 BDAA N[C@@H](C(=O)O)c1ccc(Br)cc1 169737 APLQICUORRMFHY-SSDOTTSWSA-N 230.061 1.534 0 50 BDAA in-vitro CNCc1ccc(-c2noc(C)n2)cc1 4271695 RRWDXYWBTQVTDH-UHFFFAOYSA-N 203.245 1.764 0 50 BDAA in-vitro O=C(O)CN1CCO[C@@H](Cc2ccccc2)C1 257329301 XJGYHXUKSXKYFJ-LBPRGKRZSA-N 235.283 1.015 0 50 BDAA C[C@H](C(=O)N[C@@H]1c2ccccc2C[C@@H]1O)C1CC1 161943668 KVORWKHMNAELGN-QCZZGDTMSA-N 245.322 1.807 0 50 BDAA Cc1n[nH]c([C@H]2CN([C@@H]3C=CCCC3)CCO2)n1 229299674 OLDZWAANBSMWOI-VXGBXAGGSA-N 248.330 1.595 0 50 BDAA CCCNC(=O)NC1CCN(CC)CC1 6730970 QSRRLFAVLDGIAB-UHFFFAOYSA-N 213.325 1.180 0 50 BDAA N=C(O)[C@@H]1COCCN1CC12CCC(CC1)C2 329687374 VEQUIVGUFJNYAN-AKJDGMEZSA-N 238.331 1.803 0 50 BDAA CN(C)c1ccc(-c2ncccc2CN)cn1 426633713 ARAMOWGQMWOYQH-UHFFFAOYSA-N 228.299 1.668 0 50 BDAA Cn1cc(CN2CC[C@@H](O)CC(C)(C)C2)cn1 336236157 SZNRXCXVVWKZPX-GFCCVEGCSA-N 237.347 1.403 0 50 BDAA CS(=O)(=O)c1cc2ccccc2oc1=O 148954 JFFGMXVRZVMCDN-UHFFFAOYSA-N 224.237 1.197 0 50 BDAA O[C@H]1CCCN(Cc2cc(F)ccc2F)C1 217745 YLEUZEWMUUALQH-NSHDSACASA-N 227.254 1.922 0 50 BDAA C[C@H]1NC(=S)N(C2CCCCC2)C1=O 307631 JCILMALLRINMLU-SSDOTTSWSA-N 212.318 1.424 0 50 BDAA Cc1cc(NC(=O)c2cnccn2)no1 369278 WWSQPHUEEMWSHE-UHFFFAOYSA-N 204.189 1.025 0 50 BDAA CCOC(=O)[C@@H]1O[C@]1(C)c1ccccc1 1641696 LQKRYVGRPXFFAV-CMPLNLGQSA-N 206.241 1.864 0 50 BDAA endogenous,in-man Cn1nnnc1SCCNCc1ccccc1 2181796 WNTLZJUGZPHRBF-UHFFFAOYSA-N 249.343 1.092 0 50 BDAA Cc1ccc(F)c(-c2nc(=O)n(C)[nH]2)c1 2356136424 ULHSWKBORGBSJT-UHFFFAOYSA-N 207.208 1.223 0 50 BDAA Oc1ccc(-c2n[nH]c(-n3ccnc3)n2)cc1 2356157982 UWTHBRQJYAWMKN-UHFFFAOYSA-N 227.227 1.363 0 50 BDAA COc1cccc(-c2cc(C(=O)O)[nH]n2)c1 3882537 IEQRHIQFNLEJMF-UHFFFAOYSA-N 218.212 1.784 0 50 BDAA C[C@]12C=CC(=O)N1[C@H](c1ccccc1)CO2 4262442 UFQSRYWJCHFOQX-AAEUAGOBSA-N 215.252 1.873 0 50 BDAA COC(=O)c1cc(=O)c2ccc(Cl)cc2[nH]1 4353363 QHPKUXTUEVUQAZ-UHFFFAOYSA-N 237.642 1.968 0 50 BDAA C[C@H]1C[C@@H](C(F)F)n2nc(C(=O)O)cc2N1 4657272 QRBDCVYZAXZQLN-NJGYIYPDSA-N 231.202 1.592 0 50 BDAA Cc1ccc(-n2nnnc2S)cc1Cl 6556882 FDXFSLNSJXHONO-UHFFFAOYSA-N 226.692 1.913 0 50 BDAA Cc1cnc([C@H](C)NC(=O)C2(C(=O)O)CC2)o1 226614112 QJIKUTPVKFZTKJ-ZETCQYMHSA-N 238.243 1.025 0 50 BDAA CN(CCO)c1nc2ccccc2s1 32220692 DWMHZPQQTPWJBW-UHFFFAOYSA-N 208.286 1.725 0 50 BDAA CCCNC(=O)N1CCN(c2ccccn2)CC1 2582447 KOZWRIVEBBNRKW-UHFFFAOYSA-N 248.330 1.323 0 50 BDAA C[C@H]1CSCCN1CCN1CCCCC1 172435858 IXWPBOXRVUNLPF-LBPRGKRZSA-N 228.405 1.910 0 50 BDAA Cc1ccc(N2CCO[C@@H](C(F)(F)F)C2)nn1 71576248 PDWDQTWYBHYQRE-MRVPVSSYSA-N 247.220 1.553 0 50 BDAA CC(C)CC(=O)N1CCCO[C@H](CF)C1 335546667 ACWDNDXGBSGCOK-SNVBAGLBSA-N 217.284 1.620 0 50 BDAA O=C(CC1CC(F)(F)C1)N1CCCCO1 336265755 QGFQVYSMRBZIPV-UHFFFAOYSA-N 219.231 1.976 0 50 BDAA Cc1cc(CNC(=O)[C@]2(C)CCCO2)cnc1C 426737361 HYNMGRMDUNHDLA-AWEZNQCLSA-N 248.326 1.884 0 50 BDAA CN1CCOc2c(Cl)nnc(Cl)c21 95707327 BYRDIQHMLDWJEZ-UHFFFAOYSA-N 220.059 1.612 0 50 BDAA CC1(c2ncc(C(=O)O)s2)OCCO1 299805325 JCQYKYMSPOLQOP-UHFFFAOYSA-N 215.230 1.061 0 50 BDAA CCOCC(=O)c1nc(C2OCCO2)cs1 757122743 FGDVKPMATFHXDZ-UHFFFAOYSA-N 243.284 1.408 0 50 BDAA CNC(=O)c1cc(Br)ccc1N 67796626 BCOIOLDALWLHAX-UHFFFAOYSA-N 229.077 1.391 0 50 BDAA in-vitro Cc1ccc(O[C@@H](C)CNCCC(=O)O)cc1 1875280796 ZYHDDLFYFSNYKW-NSHDSACASA-N 237.299 1.827 0 50 BDAA COC1(CC(=O)Nc2cnccc2C)CC1 1875274147 NUAJQVCQAXADIN-UHFFFAOYSA-N 220.272 1.898 0 50 BDAA CC(C)c1nc(=NC(=O)N2CCCC2)s[nH]1 1875296892 TYXKVNAARRTYPL-UHFFFAOYSA-N 240.332 1.711 0 50 BDAA CC(C)(C)OC(=O)N1CCC[C@](F)(CN)C1 72267031 QLSJCALZHFNFAL-NSHDSACASA-N 232.299 1.684 0 50 BDAA in-vitro CCNC(=O)c1cc(N)cc(Br)c1 95494755 VGGGMZBVBIYFDK-UHFFFAOYSA-N 243.104 1.781 0 50 BDAA in-vitro CNC[C@H]1CCCN1C(=O)Cc1ccccc1C 211622809 CAGCYSAGLLBALT-CQSZACIVSA-N 246.354 1.748 0 50 BDAA CC(C)(C)OC(=O)NCC1(CN)CC1 168995085 QDMJKYSNGKLNDA-UHFFFAOYSA-N 200.282 1.250 0 50 BDAA in-vitro CC[C@H]1CCCCCN1C[C@@H](O)COC 110611199 ZQXZBHQSOXCHBC-NWDGAFQWSA-N 215.337 1.648 0 50 BDAA FC1(F)C[C@@H]1Cn1ccnc1-c1ncc[nH]1 1875248608 AGXBCZOQNBGNHO-SSDOTTSWSA-N 224.214 1.928 0 50 BDAA CC[C@@H]1CN(c2nc(C)ncc2Cl)CCN1 1704335738 RCAJHJSHAVKCQD-SECBINFHSA-N 240.738 1.627 0 50 BDAA COC(=O)C[C@H](N)c1ccccc1Cl 4219123 DCRQVNQTTSOOAI-VIFPVBQESA-N 213.664 1.903 0 50 BDAA in-vitro Cc1ccccc1[C@@H]1CN(CC(=O)O)[C@H](C)CO1 266531525 MFDZMLKUMXJPBO-YPMHNXCESA-N 249.310 1.841 0 50 BDAA CCc1ccccc1N(CC(=O)O)C(C)=O 5674471 NEOGVGARCNEILZ-UHFFFAOYSA-N 221.256 1.687 0 50 BDAA CCc1ccc(/C=C2/NC(=O)NC2=O)cc1 12341588 BIMOFWFUMGSUSW-JXMROGBWSA-N 216.240 1.429 0 50 BDAA CCc1noc(C)c1C(=O)NCC(C)C 13330328 SNXKSBGOKRDLEW-UHFFFAOYSA-N 210.277 1.931 0 50 BDAA O=C(O)c1cnc(-c2ccccc2)nc1 192149 BOAIYSRFGWBZCF-UHFFFAOYSA-N 200.197 1.842 0 50 BDAA in-vitro O=c1cccc2n1C[C@H]1C[C@H]2CN2CCCC[C@H]12 967644 FQEQMASDZFXSJI-YNEHKIRRSA-N 244.338 1.820 0 50 BDAA biogenic,in-vitro CC(=O)c1cc(N2CCOCC2)ccc1N 1393673 QMVGRDDJOMFUJP-UHFFFAOYSA-N 220.272 1.308 0 50 BDAA in-vitro C[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1C(=O)O 4202438 ZFQQTPBWJCJGSV-RKDXNWHRSA-N 243.303 1.964 0 50 BDAA in-vitro CC[C@@](C)(O)Cc1cn(-c2cccnc2)nn1 585091514 PNPUVEUBFVVRMI-GFCCVEGCSA-N 232.287 1.366 0 50 BDAA Cc1cnnc(N2CCC[C@](C)(O)CC2)c1C 1857676324 FOXYPJHKXJUSPS-ZDUSSCGKSA-N 235.331 1.835 0 50 BDAA COC(=O)[C@@H](N)C1CCC(F)(F)CC1 114520612 QORDREFHKFOQOC-ZETCQYMHSA-N 207.220 1.312 0 50 BDAA C=CC(=O)NC[C@H]1c2ccccc2CN1C 1120553873 IOXGWSKQIRTUBF-LBPRGKRZSA-N 216.284 1.475 0 50 BDAA C[C@H](O)C(=O)N[C@H]1c2ccccc2CC[C@H]1C 272173864 GTXQHAMUKDVICJ-GBIKHYSHSA-N 233.311 1.807 0 50 BDAA CCc1ncnc(N[C@H]2CC[S@@](=O)C2)c1F 309621369 FIIGWAVBUPRHEU-HYORBCNSSA-N 243.307 1.111 0 50 BDAA Cc1cc(C)c(CNC(=O)[C@H]2C=CCN2)c(C)c1 534631127 BNRAILBVWJBKDW-CQSZACIVSA-N 244.338 1.756 0 50 BDAA CN1C[C@H](N[C@@H]2CCCC23CCC3)CCC1=O 334758388 VGUFKMOKHKCAIV-VXGBXAGGSA-N 236.359 1.920 0 50 BDAA COCC1(CN=c2[nH]nc(C)s2)CCCC1 450916972 CBVMGGASWHXRJO-UHFFFAOYSA-N 241.360 1.887 0 50 BDAA Cc1nc(C)c(CN=c2ccc(C#N)c(C)[nH]2)o1 385549887 WSOULHBZYHOFFQ-UHFFFAOYSA-N 242.282 1.901 0 50 BDAA COc1cnc(-c2cccc(CC(=O)O)c2)nc1 1242259922 IJWYQIMQMZOUAS-UHFFFAOYSA-N 244.250 1.779 0 50 BDAA c1ccc2c(c1)CC(N1C[C@H]3CCN[C@H]3C1)C2 1565507032 GTAPQAQNMQJPAN-HIFRSBDPSA-N 228.339 1.448 0 50 BDAA O=C(OCc1ccccc1)N1CC[C@H](O)[C@@H]2C[C@H]21 584624932 NTJMTKNNINIVGA-UPJWGTAASA-N 247.294 1.778 0 50 BDAA O=C(NC[C@H]1CCCO1)c1n[nH]cc1C1CC1 2325766161 KCERQYGHDTUCDJ-SECBINFHSA-N 235.287 1.196 0 50 BDAA Cc1cccnc1NC(=O)CCC(=O)O 321590 GVZPPQAPLNIQBF-UHFFFAOYSA-N 208.217 1.193 0 50 BDAA CC[C@H](C)N1C(=O)CCC(=O)N1[C@@H](C)CC 400313 WKDHKHBYZQXXLA-UWVGGRQHSA-N 226.320 1.949 0 50 BDAA CC(C)NC[C@@H](O)[C@@H]1COc2ccccc2O1 3683940 OOTZYHQSEVRTER-MFKMUULPSA-N 237.299 1.185 0 50 BDAA Cc1ccc(CSC[C@H](N)C(=O)O)cc1 4668208 QOAPFSZIUBUTNW-JTQLQIEISA-N 225.313 1.640 0 50 BDAA O=C1C[C@@]2(c3ccccc3)CC=C[C@@H](O2)[C@H]1O 101143740 AXKMHMZLPIADJQ-HZSPNIEDSA-N 230.263 1.561 0 50 BDAA COc1ccc(OC)c2c(C)cc(=O)[nH]c12 8817671 BUHDAIGNGIXQJO-UHFFFAOYSA-N 219.240 1.854 0 50 BDAA biogenic,in-vivo CS(=O)(=O)NC[C@H]1CCCCC1(F)F 307588035 VZWFKBODRUTDTQ-SSDOTTSWSA-N 227.276 1.361 0 50 BDAA OCC1(Cc2ccccc2)CCNCC1 20444491 CJLRAHJQICUTEV-UHFFFAOYSA-N 205.301 1.591 0 50 BDAA Cc1nc(S(N)(=O)=O)c(-c2ccccc2)o1 309059776 PEYJGDJOXRSADG-UHFFFAOYSA-N 238.268 1.297 0 50 BDAA CCCc1nc(C)cc(N2CCNC(=O)CC2)n1 65406627 XFLVTIHWWKZMCT-UHFFFAOYSA-N 248.330 1.064 0 50 BDAA Nc1nnc([C@H]2CC(=O)N(c3ccccc3)C2)o1 21663354 SPHFRCNQQCHGFF-QMMMGPOBSA-N 244.254 1.172 0 50 BDAA Cc1nccn1C[C@H](C)CNC(=O)[C@H]1C[C@H]1C 252517337 GENJFCBKOQSMCV-FOGDFJRCSA-N 235.331 1.600 0 50 BDAA CC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1CC2=O 34512855 XWIJVOQGKJHEAJ-SFYZADRCSA-N 211.261 1.727 0 50 BDAA CN(C)C/C=C/C(=O)N[C@H]1CCOC(C)(C)C1 492598802 VSFROZOCMKTWGL-QRGHLMKCSA-N 240.347 1.178 0 50 BDAA CC(=O)N[C@@](C)(C(=O)O)c1ccccc1F 71789327 HBKHMUVRKAWKKJ-LLVKDONJSA-N 225.219 1.262 0 50 BDAA CCCOC(=O)[C@@H](C)N1[C@H]2CC[C@H]1CC(O)C2 241124207 JGJMNAJRYGWUKD-VWYCJHECSA-N 241.331 1.316 0 50 BDAA Cc1[nH]nc(CN2CCC(N)CC2)c1Cl 426429811 NERDQHYZNUWING-UHFFFAOYSA-N 228.727 1.295 0 50 BDAA COCC1(NC(=O)CCCC(=O)O)CCCC1 426573004 DKMAJRGITOGFOJ-UHFFFAOYSA-N 243.303 1.317 0 50 BDAA Cc1ncc(C(=O)N2C[C@H]3[C@H]4CC[C@H](C4)[C@H]3C2)[nH]1 426388028 TYXHKVNBWOXLCK-BKUVIOGVSA-N 245.326 1.836 0 50 BDAA COCc1cc(N(C)Cc2nc(C)c[nH]2)ncn1 91416755 XWFKZQNHDGWOMV-UHFFFAOYSA-N 247.302 1.291 0 50 BDAA CC(C)[C@@H](CNc1cc(N)ncn1)N1CCCC1 1120880471 IJFOWEYGIGORKC-LLVKDONJSA-N 249.362 1.591 0 50 BDAA CCOC(=O)c1ccc(-n2cncn2)cc1 42684220 KDJUAOCGUGUBIN-UHFFFAOYSA-N 217.228 1.444 0 50 BDAA in-vitro CCOC(=O)c1nc(C(F)(F)F)ccc1N 260185512 MHJNYGKUNYTZNA-UHFFFAOYSA-N 234.177 1.859 0 50 BDAA F[C@@H]1CN[C@@H](c2nc(-c3ccncc3)no2)C1 261724986 JWAYNCWXNSMRKT-DTWKUNHWSA-N 234.234 1.504 0 50 BDAA CCC(=O)Nc1ncc(C(=O)O)s1 719936983 ASAZDYBNUMLSJI-UHFFFAOYSA-N 200.219 1.190 0 50 BDAA CCCCc1cc(=NC[C@@H](C)O)[nH]cn1 630339550 ULLZUKURPFBIIM-SECBINFHSA-N 209.293 1.034 0 50 BDAA Nc1cccc(-c2cnc(C(=O)O)nc2)c1 675069992 OATUZIDHLZPNSH-UHFFFAOYSA-N 215.212 1.424 0 50 BDAA C=CC(=O)N[C@@H]1COc2c(C)cccc2C1 863971483 VEORVFOTHVUSJF-NSHDSACASA-N 217.268 1.601 0 50 BDAA Cc1cc2c[nH]nc2cc1[C@H]1CCN[C@H](CN)C1 757215136 VAJUHQAFFJVQMU-JQWIXIFHSA-N 244.342 1.666 0 50 BDAA Cc1nc(Br)ccc1C(=O)O 72223991 QAZCHXJCZPUESJ-UHFFFAOYSA-N 216.034 1.851 0 50 BDAA in-vitro OC[C@H]1CCCCN1CCNCc1ccoc1 952873725 ZCHQSPMLBXXFMT-CYBMUJFWSA-N 238.331 1.216 0 50 BDAA C=CC(=O)N1CCC(Cc2noc(C)n2)CC1 1346091587 YASONYJKFFLUFR-UHFFFAOYSA-N 235.287 1.345 0 50 BDAA CCC[C@](C)(CO)NC(=O)c1csnc1C 135433569 JUSDCFZONSVXPP-LLVKDONJSA-N 242.344 1.732 0 50 BDAA O=C(NCc1ccccc1)N[C@H]1CCCNC1 202569291 FAVWIYUUVOZBLA-LBPRGKRZSA-N 233.315 1.238 0 50 BDAA Cc1nc([C@H]2COc3ccccc3O2)no1 278161858 MYYLFVJLRGDXTC-SNVBAGLBSA-N 218.212 1.891 0 50 BDAA CC(C)CC(=O)Nc1ccc(C(=O)N(C)C)cn1 279980889 JPSDHBVVZAIWOI-UHFFFAOYSA-N 249.314 1.768 0 50 BDAA CCC1CN(CC(=O)NCc2nccs2)C1 585122132 OGYCTDLCOIAMRC-UHFFFAOYSA-N 239.344 1.101 0 50 BDAA O=C(COc1ccsn1)NOC1CCC1 1298075689 LYIDTJIWKQRKLR-UHFFFAOYSA-N 228.273 1.122 0 50 BDAA Fc1ccccc1NC(=S)N1CCOCC1 98466 PVNHYPWCCYSCOW-UHFFFAOYSA-N 240.303 1.855 0 50 BDAA CS(=O)(=O)c1ccc(Br)cn1 6088235 QUSHOBXANACYJY-UHFFFAOYSA-N 236.090 1.248 0 50 BDAA in-vitro CC[C@H](C)n1[nH]c(=NC(=O)c2cn[nH]c2)cc1C 330702592 ZYAJRUWBKOONET-QMMMGPOBSA-N 247.302 1.560 0 50 BDAA Cc1ccc(OC[C@@H](O)CN(C)C)cc1 5023108 QHMFTZKRMSJNFO-NSHDSACASA-N 209.289 1.296 0 50 BDAA CCNS(=O)(=O)Cc1cccc(Cl)c1 16578299 JFGORMMICVWQHC-UHFFFAOYSA-N 233.720 1.779 0 50 BDAA O=C(O)[C@@H]1Cc2ccc(Br)cc2O1 205917088 OCVAAFRREAQYGY-QMMMGPOBSA-N 243.056 1.837 0 50 BDAA CCOC(=O)c1csc(-c2c[nH]cn2)n1 117198144 QCKNZAXJVPUESC-UHFFFAOYSA-N 223.257 1.710 0 50 BDAA COc1ccc([C@H]2CCN([C@H](C)C(=O)O)C2)cc1 265281000 XGVIDAORJAZYSY-PWSUYJOCSA-N 249.310 1.958 0 50 BDAA CC(C)c1cc(N[C@@H]2CC[S@@](=O)C2)ncn1 309461527 OZRJLBOZCGWCJH-JDNHERCYSA-N 239.344 1.533 0 50 BDAA Cc1cc(CN(C)[C@@H](CC(C)C)C(=O)O)no1 568404463 SPFJJTJBOGOWFP-NSHDSACASA-N 240.303 1.914 0 50 BDAA COC(=O)c1cc(Cl)cc(OC)c1N 116409099 NBXIKQUSMLUZEI-UHFFFAOYSA-N 215.636 1.717 0 50 BDAA CCC(=O)N[C@H](Cc1nn[nH]n1)c1ccccc1 2325803230 ZEBRSMVYUBGSLX-SNVBAGLBSA-N 245.286 1.010 0 50 BDAA c1ccc(-n2nc3c(n2)-c2nonc2CC3)cc1 206929 MTXXLIRYAOHEAX-UHFFFAOYSA-N 239.238 1.416 0 50 BDAA O=C(O)Cn1c(=O)oc2cc(Cl)ccc21 265963 GZVFFZYANBZGHW-UHFFFAOYSA-N 227.603 1.333 0 50 BDAA CC[C@@H](C)NC(=O)C(=O)Nc1ccccc1 2835177 PNOHBWPPOCXRBD-SECBINFHSA-N 220.272 1.540 0 50 BDAA C[C@H](N[C@H]1CC(=O)N(C)C1=O)c1ccccc1 4837766 OTIMFDDQWBRHNR-ONGXEEELSA-N 232.283 1.095 0 50 BDAA CCN(CC)[C@H]1CC(=O)N(c2ccccc2)C1=O 4964709 MHTCYIZAJUFFCK-LBPRGKRZSA-N 246.310 1.660 0 50 BDAA O=C(O)CCCN1C(=O)COc2ccccc21 4985791 VCUKRAAGUIPUJF-UHFFFAOYSA-N 235.239 1.277 0 50 BDAA CC(C)C[C@H]1C(=O)N(c2ccncn2)C(=O)N1C 225560457 SHMKRTQAKRMNMN-VIFPVBQESA-N 248.286 1.290 0 50 BDAA O=C1CCC(NC(=O)c2ccccc2)CC1 26893638 KZNHGSPGFVCBGC-UHFFFAOYSA-N 217.268 1.928 0 50 BDAA CCc1nnc(-c2ccc(O)c(N)c2)o1 20120473 FTIJZHSRMPGCPV-UHFFFAOYSA-N 205.217 1.587 0 50 BDAA O=C(O)c1ccc(-c2cnccn2)cc1 23528983 DCCMRHMNLNXEDE-UHFFFAOYSA-N 200.197 1.842 0 50 BDAA OC1CN(c2ncc(Br)cc2F)C1 229536393 RKDUAKSFJZZXBA-UHFFFAOYSA-N 247.067 1.164 0 50 BDAA CCOC(=O)[C@H](CC)N1CCC[C@@](C)(OC)C1 230273485 RYEGYBYUSHFDAF-WCQYABFASA-N 243.347 1.829 0 50 BDAA CCCC[C@@]1(CC)C(=N)NC(=O)NC1=O 2895902 HQKKVUATDCAHCN-JTQLQIEISA-N 211.265 1.390 0 50 BDAA biogenic O=C(O)Cc1ccccc1CNC(=O)C1CC1 156960407 TXPYZAPPBYBRPL-UHFFFAOYSA-N 233.267 1.340 0 50 BDAA CC1=C(C(=O)N2CC[C@H](C(=O)O)[C@H]2C)CCC1 263216667 PSMHPFMWZPBVJO-KOLCDFICSA-N 237.299 1.808 0 50 BDAA CC[C@H](NC(=O)Cc1ccoc1)[C@@H]1CCCO1 130780363 JXFFIGMFGDYFOK-RYUDHWBXSA-N 237.299 1.896 0 50 BDAA O=C(O)Cc1nonc1OCc1ccccc1 141043362 HGVCIBOLXLHDTR-UHFFFAOYSA-N 234.211 1.276 0 50 BDAA CCOC(=O)[C@H]1NCCc2cc(F)ccc21 95080518 HLLFYIWOQBKPIX-NSHDSACASA-N 223.247 1.576 0 50 BDAA CC(C)C12CN3CN(C1)CC(C(C)C)(C3)C2=O 95483275 DVIWTCMIGFJXOA-UHFFFAOYSA-N 236.359 1.443 0 50 BDAA CCS(=O)(=O)N[C@@H](C)c1cncs1 253393439 GJEAADCYHGAZPC-LURJTMIESA-N 220.319 1.143 0 50 BDAA COC[C@H](NC(=O)C1CC=CC1)c1ccccn1 534638535 VRSNEYLDOZPAIS-ZDUSSCGKSA-N 246.310 1.852 0 50 BDAA CCNC(=O)NC[C@@]1(N)C[C@@H](C)CC(C)(C)C1 725255302 YYKQCVCCZVDKAO-GXFFZTMASA-N 241.379 1.849 0 50 BDAA O=C([C@@H]1CCCC[C@@H]1c1nc[nH]n1)N1CCCC1 670458019 IVIOGMCFHNBIAW-WDEREUQCSA-N 248.330 1.701 0 50 BDAA CCOc1ccc2c(c1)[nH]c1[nH]c(=N)nc(O)c12 1875374484 SMOMDPWBFBUANG-UHFFFAOYSA-N 244.254 1.628 0 50 BDAA CCC1(CN(C=O)Cc2ccnn2C)CCC1 1875325091 HOZGTXJBAWJHGZ-UHFFFAOYSA-N 235.331 1.959 0 50 BDAA CCc1cccnc1C(=O)NC[C@H]1CCCOC1 270977223 RHLZTJRRFIWJMO-LLVKDONJSA-N 248.326 1.800 0 50 BDAA C=CC(=O)NCc1cn(C)nc1C(F)F 1776004890 QAPJFSUMTCWLIA-UHFFFAOYSA-N 215.203 1.160 0 50 BDAA CCCCc1ncc(CN2CC[C@@H]3CNC[C@@H]32)[nH]1 1565508080 BILOBXKVYFUPKZ-YPMHNXCESA-N 248.374 1.546 0 50 BDAA CC(C)[C@H]1NC(=O)N(Cc2ccsc2)C1=O 272328521 UMMAXWMJENQZCI-SECBINFHSA-N 238.312 1.825 0 50 BDAA COC(=O)c1cn(C(=O)OC)c2ncc(C)cc12 39961365 FIFRDIXJBJVLRI-UHFFFAOYSA-N 248.238 1.746 0 50 BDAA in-vitro O=C(NCC1CCCC1)c1nc(C2CC2)no1 631323379 HDYJANCWOBOHSK-UHFFFAOYSA-N 235.287 1.867 0 50 BDAA CC[C@@H]1CC[C@@H](C)N1C(=O)CCS(C)(=O)=O 408093233 NVSPKTXGYZDLDL-NXEZZACHSA-N 247.360 1.211 0 50 BDAA CN(C)C[C@@H](O)CNc1nccc2ccccc12 584887159 BTPAFSDHJHEUQC-LBPRGKRZSA-N 245.326 1.569 0 50 BDAA CCC(CC)C(=O)NC[C@H]1CC[C@H](O)C1 191163404 TYRPFQLAJOPCQS-ONGXEEELSA-N 213.321 1.700 0 50 BDAA O=C(C[C@H]1C[C@H]2CC[C@H]1C2)NCCCCO 193286357 NSBYEKUCYYVUEJ-SDDRHHMPSA-N 225.332 1.701 0 50 BDAA COc1cccc(NC(=O)CC(C)=O)c1 449305 CYZJVFQRXSTWHE-UHFFFAOYSA-N 207.229 1.613 0 50 BDAA in-vitro CCc1noc(C)c1NC(=O)CCCNC 125470249 YYDQEMFMTHCIDY-UHFFFAOYSA-N 225.292 1.484 0 50 BDAA Nc1ncnc2[nH]cc(Br)c12 14418025 XBMGMUJNRRQVIR-UHFFFAOYSA-N 213.038 1.303 0 50 BDAA in-vitro Cc1ccc(CN2CCN[C@@H](C)C2=O)cc1 15015310 RCEPVMUSZMGPMP-NSHDSACASA-N 218.300 1.315 0 50 BDAA in-vitro C=CC(=O)Nc1c(C)cnn1CC1CC1 1776000301 SCBGOOMQVOAOPM-UHFFFAOYSA-N 205.261 1.726 0 50 BDAA CN[C@H](C)Cc1ccc(OC)c(OC)c1 11596823 BUWHCARWGYFQPE-SECBINFHSA-N 209.289 1.854 0 50 BDAA in-vitro Cc1ccccc1CN1CCN(C=O)CC1 19637198 HZKKRGPNOKKILM-UHFFFAOYSA-N 218.300 1.269 0 50 BDAA O=Cc1cccc(OCCN2CCOCC2)c1 19840743 VIMFODQAJMSULN-UHFFFAOYSA-N 235.283 1.210 0 50 BDAA O=C(O)c1ccc(CN2CCCC2)cc1 814067 DOEIPZUTRVMWAB-UHFFFAOYSA-N 205.257 1.981 0 50 BDAA in-vitro O=S(=O)(c1ccccc1)N1CCCC1 1689349 DSWRVRWIXRRDLN-UHFFFAOYSA-N 211.286 1.471 0 50 BDAA in-vitro COC(=O)C(Cc1ccccc1)C(=O)OC 2379988 ZMYJSOIMFGAQRQ-UHFFFAOYSA-N 222.240 1.191 0 50 BDAA in-vitro C=CC(=O)N1CCc2ccc(OC)nc21 820436684 HIALZVPGCFVCFD-UHFFFAOYSA-N 204.229 1.165 0 50 BDAA Cc1ccc(F)c(C(=O)NC2(C(=O)O)CC2)c1 203658754 XFYGRQQBIJNJAS-UHFFFAOYSA-N 237.230 1.481 0 50 BDAA O=C(NCCC1(O)CCCC1)c1cncs1 404240602 WXUCCCXPZNZHFO-UHFFFAOYSA-N 240.328 1.568 0 50 BDAA O=S(=O)(Nc1ncccn1)c1ccccc1 29133 HLBLNLYCFFWMFF-UHFFFAOYSA-N 235.268 1.277 0 50 BDAA O=C(O)C1CCN(c2ccc(Cl)nn2)CC1 169108 DLQSEGIGDCETIS-UHFFFAOYSA-N 241.678 1.431 0 50 BDAA CC(=O)N1CCC(=O)Nc2ccccc21 173218 VHRPJWPAYNHCQU-UHFFFAOYSA-N 204.229 1.382 0 50 BDAA COC(=O)N(c1ccccc1)S(C)(=O)=O 400491 GVKSTQDSZGIJLD-UHFFFAOYSA-N 229.257 1.219 0 50 BDAA CCOc1ccc(N2C(=O)CC(=O)NC2=O)cc1 2990157 BUJSIWKSPJKMFK-UHFFFAOYSA-N 248.238 1.058 0 50 BDAA CCN(CC)CCNC(=O)c1ccccc1O 4217432 VSSAPBSVPUSKPK-UHFFFAOYSA-N 236.315 1.464 0 50 BDAA in-man Cc1c(NC(=O)[C@H]2CCCO2)cccc1C(=O)O 4487582 BRKAIKMVNULTPQ-LLVKDONJSA-N 249.266 1.811 0 50 BDAA CC(=O)OC[C@H]1CC=C(C)C[C@@H]1C(=O)O 4760386 VNASBZVBLIPEBK-ZJUUUORDSA-N 212.245 1.607 0 50 BDAA CC(C)(C)OC(=O)N1[C@H](CN)C[C@@H]2C[C@@H]21 116554306 ZBNRVIGHEROTFW-VGMNWLOBSA-N 212.293 1.343 0 50 BDAA O=C(Cc1cccs1)Nc1ccon1 1054659 YNDSYYONYZAFMS-UHFFFAOYSA-N 208.242 1.917 0 50 BDAA CC(=O)c1csc(C(=O)N[C@H](C)C(=O)O)c1 123991193 GFGPMEQVMWQCIM-RXMQYKEDSA-N 241.268 1.154 0 50 BDAA NC(=O)N1CCCN(C[C@H]2C[C@H]3C=C[C@H]2C3)CC1 126755290 VVCKRTIZTQMHOR-RWMBFGLXSA-N 249.358 1.285 0 50 BDAA COc1cccc2occ(C=O)c(=O)c12 33495284 MZYWEENVJLHIQN-UHFFFAOYSA-N 204.181 1.614 0 50 BDAA O=C(O)c1cc(Nc2ccccc2)n[nH]1 39085255 ANVPGYMMKLLXSY-UHFFFAOYSA-N 203.201 1.852 0 50 BDAA O=C(Nc1ccc(F)cc1)[C@]12C[C@H]1CCN2 335622489 OYJISTOFVIJLOF-PELKAZGASA-N 220.247 1.516 0 50 BDAA COc1cccc([C@H]2[C@@H](C(=O)O)CC(=O)N2C)c1 40162856 OMBSJXKIDSUKKC-JQWIXIFHSA-N 249.266 1.299 0 50 BDAA O=C(O)c1cccc([C@H]2CCCCN2)n1 86003158 YHDXOPJIYNZSBR-MRVPVSSYSA-N 206.245 1.594 0 50 BDAA COC1(C(=O)NCC2(C)CCC2)CCNCC1 160829787 LMZLCUVOWGRJAL-UHFFFAOYSA-N 240.347 1.061 0 50 BDAA O=C(O)COc1ccnc2ccc(F)cc12 40216570 IIZYSRTTZQEGAR-UHFFFAOYSA-N 221.187 1.837 0 50 BDAA Cc1ccnc(N2CCC(CF)CC2)n1 295086181 YMMLFDAZXZOCCR-UHFFFAOYSA-N 209.268 1.971 0 50 BDAA CC(C)(C)OC(=O)N[C@@H]1CC[C@H]2CC[C@H]1N2 242543465 KAZCIFZEEFNPOF-OPRDCNLKSA-N 226.320 1.794 0 50 BDAA O=C(Cn1ccnn1)C1CCC(F)(F)CC1 298337958 SFBRTTYZUHFBGF-UHFFFAOYSA-N 229.230 1.673 0 50 BDAA CN1CCCN(c2cccc3[nH]nc(N)c23)CC1 601013358 AGILVGLQFZPYEV-UHFFFAOYSA-N 245.330 1.287 0 50 BDAA COC(=O)[C@H]1CCN1c1ccc(C(=O)O)s1 725345201 INHKEEQOPOBADE-ZCFIWIBFSA-N 241.268 1.198 0 50 BDAA O=C(c1nc(C2OCCO2)cs1)C(F)F 757122998 HTNJBLWDBURYEH-UHFFFAOYSA-N 235.211 1.636 0 50 BDAA C=CC(=O)NC[C@H]1Oc2ccccc2[C@H]1C 1875367368 RMMYTHHTGMYSBN-BXKDBHETSA-N 217.268 1.853 0 50 BDAA C=CC(=O)NCc1c[nH]nc1C(F)F 1875375742 GZKIXAPCUBXBSH-UHFFFAOYSA-N 201.176 1.150 0 50 BDAA Cc1n[nH]c(C)c1NC(=O)N(C)[C@H]1C[C@H](O)C1 1875310219 JAKXEXAQRMFSBT-KYZUINATSA-N 238.291 1.014 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@H]2CCNC[C@H]21 71373406 KFOSBANHALBORK-NXEZZACHSA-N 226.320 1.605 0 50 BDAA in-vitro O=c1cc[nH]c2[nH]cc(Br)c12 44712593 GNTQPPBIADGQIT-UHFFFAOYSA-N 213.034 1.619 0 50 BDAA in-vitro O=C(O)Cn1ccc2sccc2c1=O 45795914 XFDQPDDFFGWKQR-UHFFFAOYSA-N 209.226 1.148 0 50 BDAA in-vitro COc1ccc(CN(C)CCN(C)C)cc1 22585264 COLLSVTVGJFFCR-UHFFFAOYSA-N 222.332 1.689 0 50 BDAA CCC1(O)CN(c2ccc(C(F)(F)F)nn2)C1 167133229 WDPXKHWCJXIIJG-UHFFFAOYSA-N 247.220 1.457 0 50 BDAA N[C@]1(CO)CCc2cc(Br)ccc21 215263014 UBNORIDLEYPLOM-JTQLQIEISA-N 242.116 1.542 0 50 BDAA CO[C@@H](C)CS(=O)(=O)N[C@@H]1C=CCCC1 170620359 QFIXABJEYPBQRX-VHSXEESVSA-N 233.333 1.049 0 50 BDAA C=CC(=O)N1CCC[C@H](OC2CCC2)C1 691802662 VJEQBDNBXNXGNW-NSHDSACASA-N 209.289 1.733 0 50 BDAA CCC(F)(F)CC(=O)NCCCc1nc[nH]n1 697615767 IBVMPRWKTJRIKF-UHFFFAOYSA-N 246.261 1.289 0 50 BDAA COc1nc(NC[C@@H]2CCCO2)ncc1F 1704326041 UIMONNUBJVYZHL-ZETCQYMHSA-N 227.239 1.215 0 50 BDAA CCO[C@H]1C[C@@H](NC(=O)[C@@H]2CC2(C)C)C1 457875757 JWIABLYUEFDSMY-AEJSXWLSSA-N 211.305 1.716 0 50 BDAA CC(C)CS(=O)(=O)C[C@H](O)c1ccccc1 1615575728 PYYJQGITPRZEJE-LBPRGKRZSA-N 242.340 1.791 0 50 BDAA O=C(NC[C@H]1CC[C@@H]2CCC[C@@H]21)c1cc[nH]n1 1857668100 LSGMWGFMXGXRLW-AXFHLTTASA-N 233.315 1.966 0 50 BDAA Cc1cc(C)c(C(=O)N2C[C@H](C)N[C@@H](C)C2)[nH]1 153860181 GRQUXFSLQHOKQY-QWRGUYRKSA-N 235.331 1.454 0 50 BDAA Cn1c(C(=O)O)cnc1-c1ccccc1 34732556 JLWWEKXBUXQAEQ-UHFFFAOYSA-N 202.213 1.785 0 50 BDAA CN[C@@H](C)Cc1ccc(OC)c(OC)c1 11596820 BUWHCARWGYFQPE-VIFPVBQESA-N 209.289 1.854 0 50 BDAA in-vitro CN(C)CCN(C)Cc1ccc(F)cc1F 19607068 AYJRCPDLNQCUIV-UHFFFAOYSA-N 228.286 1.958 0 50 BDAA Cc1ccc(C)c(NC(=O)/C=C\C(=O)O)c1 4579160 HKRFJIKIGIFHBL-WAYWQWQTSA-N 219.240 1.883 0 50 BDAA CC(C)(C)OC(=O)N[C@@H]1CC[C@H]2CNC[C@@H]21 36379917 HODGRZURVLFVKM-LPEHRKFASA-N 226.320 1.509 0 50 BDAA in-vitro C[C@H](N)Cn1ccnc1-c1ccc(O)cc1 1875244559 URBVUSGERVDXRE-VIFPVBQESA-N 217.272 1.603 0 50 BDAA COc1ccc2c(c1)C[C@@H](C(=O)O)CO2 2526894 YFYLMFXPYODSEB-MRVPVSSYSA-N 208.213 1.331 0 50 BDAA biogenic,in-vitro CC(C)(C)OC(=O)N1[C@H](C(=O)O)C[C@H]2C[C@H]21 20285578 VXIIZQXOIDYWBS-PRJMDXOYSA-N 227.260 1.469 0 50 BDAA in-vitro O[C@@]1(C(Cl)(Cl)Cl)CCNC1 1857782207 VHWHTRSNKWZHPG-BYPYZUCNSA-N 204.484 1.081 0 50 BDAA CN(CCc1cn[nH]c1)Cc1nc(C2CC2)no1 20599345 IMHHZBMYYOHKRL-UHFFFAOYSA-N 247.302 1.345 0 50 BDAA C[C@@H]1CCC[C@@H](C(=O)NC[C@@]2(O)CCOC2)C1 252571353 XWQNRNVKIMNKSN-WZRBSPASSA-N 241.331 1.080 0 50 BDAA CC(C)(C)SCCNC1(C(N)=O)CC1 252510488 ZLYYHTMVHCFTIS-UHFFFAOYSA-N 216.350 1.126 0 50 BDAA CCC[C@@H]1CN([C@H](CC)C(=O)O)CCO1 263576483 QMVCAWHYAIHVBV-NXEZZACHSA-N 215.293 1.351 0 50 BDAA FC(F)(F)CN1CCN(Cc2ncc[nH]2)CC1 171914577 LXGAJFRYGGSFAN-UHFFFAOYSA-N 248.252 1.090 0 50 BDAA O=C1NC(=S)NC1=Cc1c[nH]c2ccccc12 2040779940 TZKUYIZWDAKOCL-UHFFFAOYSA-N 243.291 1.513 0 50 BDAA COC(=O)c1c(C)[nH]c2ccc(O)cc12 151895 UXXVBVKEXFMIHI-UHFFFAOYSA-N 205.213 1.969 0 50 BDAA C[C@H]1C(=O)NC(=O)[C@]1(C)c1ccccc1 510397 BPAQZGAZYDCWAN-UFBFGSQYSA-N 203.241 1.237 0 50 BDAA COC(=O)c1cn(Cc2cccc(C)c2)nn1 1017463 GUXMRWWLXFEIMJ-UHFFFAOYSA-N 231.255 1.421 0 50 BDAA CC(=O)N1C(=O)C(=O)c2cc(Cl)ccc21 1618584 JQIWWFPOUCJCEN-UHFFFAOYSA-N 223.615 1.416 0 50 BDAA COC(=O)Cc1ccc(OC)c(OC)c1 2146947 DILOFCBIBDMHAY-UHFFFAOYSA-N 210.229 1.419 0 50 BDAA biogenic Cc1nc(C(F)(F)F)c(C(N)=O)s1 1400160 HTIHRJDIZSTSGF-UHFFFAOYSA-N 210.180 1.569 0 50 BDAA CCOC(=N)CNC(=O)OCc1ccccc1 21986611 MOUXOTUMVDKGHY-UHFFFAOYSA-N 236.271 1.927 0 50 BDAA CC1(COc2ccc(N)c([N+](=O)[O-])c2)COC1 113692704 XQYDJANMTIYABZ-UHFFFAOYSA-N 238.243 1.592 0 50 BDAA Cc1c(Br)cnc2c1nnn2C 306879528 GMXCJQBOVHJBER-UHFFFAOYSA-N 227.065 1.434 0 50 BDAA CS(=O)(=O)Nc1cc(Cl)ccc1N 21958583 BUQJDUAZKDRCFX-UHFFFAOYSA-N 220.681 1.294 0 50 BDAA O=C(NCCc1nccs1)C1CCOCC1 65002878 XGOIXYMZYYESGC-UHFFFAOYSA-N 240.328 1.228 0 50 BDAA Cc1csc(CN(C)c2ncccn2)n1 301299319 UDHJTEMSGNKDPQ-UHFFFAOYSA-N 220.301 1.878 0 50 BDAA CNCCc1noc(-c2ccccc2F)n1 34928880 ZGRKRQBJDMVDIW-UHFFFAOYSA-N 221.235 1.638 0 50 BDAA COC[C@@H](C)NC(=O)CN1CCCC[C@H]1C 242047818 VQIYFJOAKKHWII-GHMZBOCLSA-N 228.336 1.012 0 50 BDAA Cc1ncncc1C(=O)N[C@H](C)C(C)(F)F 334696756 QKSSYQCLUIEDLF-SSDOTTSWSA-N 229.230 1.559 0 50 BDAA Cc1ccc(CNC(=O)N2CC(F)C2)s1 336320723 GIMKKQRIVPBFPN-UHFFFAOYSA-N 228.292 1.920 0 50 BDAA CCOC(=O)CC(=O)C[C@H]1CC[C@H](C)C1=O 45028104 MPVIVWKLTPFZQR-DTWKUNHWSA-N 226.272 1.514 0 50 BDAA O=C1NCC[C@@H]1Nc1cc(Cl)ccc1F 179039059 QPTUCRJMQWAVTK-QMMMGPOBSA-N 228.654 1.780 0 50 BDAA CCOC(=O)CC(=O)C[C@@H]1CC[C@@H](C)C1=O 45028105 MPVIVWKLTPFZQR-BDAKNGLRSA-N 226.272 1.514 0 50 BDAA Cc1cc(CC(=O)NCCc2ccc(C)o2)on1 221279815 BIVBYVVAEXMDOI-UHFFFAOYSA-N 248.282 1.786 0 50 BDAA CC(C)(C)NCCCCCOC(N)=O 96027350 ZKLAFUZUJFHZRY-UHFFFAOYSA-N 202.298 1.640 0 50 BDAA c1cc2c(c(-c3cnc4n[nH]nc4c3)c1)OCC2 96133745 BUZGEDXDOWGDID-UHFFFAOYSA-N 238.250 1.955 0 50 BDAA CN1CCN(C(=O)N2CCCCCC2)CC1 96027210 NWNWVEDYDGQHJB-UHFFFAOYSA-N 225.336 1.230 0 50 BDAA Cc1cc(C(=O)N[C@@H]2CCCC[C@H]2F)on1 335199508 CXQCTZQBLMWESZ-RKDXNWHRSA-N 226.251 1.994 0 50 BDAA O=C1C[C@H](NCC2CC2)C(=O)N1c1ccccc1 95630531 IWBWHDRBHANGBV-LBPRGKRZSA-N 244.294 1.318 0 50 BDAA OCC1[C@H]2C=C[C@H]3C(CO)[C@@H]4C=C[C@H]1[C@H]4[C@@H]23 247765469 KKIBXPXHVBXFMN-MPVKYUILSA-N 218.296 1.067 0 50 BDAA Cc1[nH]ncc1C(=O)NC1CC(F)(F)C1 277600070 PXWXUHRFJWUFMS-UHFFFAOYSA-N 215.203 1.246 0 50 BDAA Cc1cnc(C)c(N[C@@H]2CC(=O)N(C(C)C)C2)n1 273864014 MXGBCTTYDWLWAP-LLVKDONJSA-N 248.330 1.515 0 50 BDAA COC(=O)Cc1nn(C)c(C)c1Br 201923225 UYSAQSHYGXHIBW-UHFFFAOYSA-N 247.092 1.207 0 50 BDAA O=Cc1ccnc(-c2ccc(C(=O)O)o2)c1 725261112 NJFVEJSWMOCAEC-UHFFFAOYSA-N 217.180 1.852 0 50 BDAA C=CC(=O)N1CCSC[C@@H]1c1cnn(C)c1 863971579 ZISCSLBLCBMLOK-SNVBAGLBSA-N 237.328 1.223 0 50 BDAA Nc1c[nH]nc1[C@H]1CCN(C(=O)c2ccoc2)C1 864379371 IXRWRTQQVDGBIG-QMMMGPOBSA-N 246.270 1.215 0 50 BDAA C[C@@H](O)C(=O)N1CCC[C@@H]1c1cccc(F)c1 270762539 MZTIIKWLFNJBQR-BXKDBHETSA-N 237.274 1.870 0 50 BDAA Clc1ccccc1CNC1=NCCCN1 252479861 BODQHQGPOZBKQF-UHFFFAOYSA-N 223.707 1.779 0 50 BDAA C[C@@H]1CN(C)CCN1C(=O)[C@H]1C[C@H]1c1ccco1 685939466 UMGADMPEBSQSMP-UTUOFQBUSA-N 248.326 1.546 0 50 BDAA Cc1cc2c[nH]nc2cc1[C@H]1C[C@@H](CN)CCN1 757213035 NISONDBJJCLGMX-IINYFYTJSA-N 244.342 1.871 0 50 BDAA Cc1ccc2n[nH]cc2c1[C@H]1CCNC[C@H]1N 757213839 RHBKAVMFHZSMQX-GXSJLCMTSA-N 230.315 1.276 0 50 BDAA COc1ccc(NC(=O)CN2CCCC2)cc1 4958072 HJQHWTLVAGUOLE-UHFFFAOYSA-N 234.299 1.730 0 50 BDAA CSc1ncc(CN[C@@H]2CCOC2)n1C 952983858 YEOAXFHAONUIIR-MRVPVSSYSA-N 227.333 1.021 0 50 BDAA C[C@@H]1C[C@H](C(=O)N2CC(OC(F)F)C2)[C@@H](C)O1 632669976 YQNSSUPYMDJJHE-BHNWBGBOSA-N 249.257 1.250 0 50 BDAA O=C(NC[C@H]1C[C@H]1C(=O)O)c1cccs1 715263432 WTCQQCCKNFEHMK-RNFRBKRXSA-N 225.269 1.199 0 50 BDAA Cc1ccncc1-c1ccc(S(N)(=O)=O)cc1 1250629161 RTCQJIXHCLXJOD-UHFFFAOYSA-N 248.307 1.704 0 50 BDAA CCN(Cc1cccnc1)C(=O)c1cnc(O)[nH]1 1857685341 RUOZIAKVOGJQBT-UHFFFAOYSA-N 246.270 1.173 0 50 BDAA c1cn(CCc2cc[nH]n2)c(-c2cnsc2)n1 1875243425 GUVGJTJMPRWGLD-UHFFFAOYSA-N 245.311 1.972 0 50 BDAA O=C(O)[C@H]1CC(=O)N(c2ccc(F)cc2)C1 184466 JYYMPQMWOVXMDK-ZETCQYMHSA-N 223.203 1.263 0 50 BDAA in-vitro Cn1cc[n+](C)c1COc1ccc(C=O)cc1 337697 FNUFPEMRWUCGGZ-UHFFFAOYSA-N 231.275 1.241 0 50 BDAA Nc1ccc2cc(S(=O)(=O)O)cc(O)c2c1 1648146 HBZVNWNSRNTWPS-UHFFFAOYSA-N 239.252 1.374 0 50 BDAA in-vitro C[C@@H](Sc1ccccc1C(=O)O)C(=O)O 6442692 YTONAIFUSYIRFF-ZCFIWIBFSA-N 226.253 1.950 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2C[C@H](CN)C[C@H]2C1 242648899 RJVLJEBUNGKANQ-JGPRNRPPSA-N 240.347 1.838 0 50 BDAA in-vitro CCCC(=O)N[C@H]1COC[C@@H]1Cc1ccncc1 1616077930 JRIJLVOXAJZVHB-STQMWFEESA-N 248.326 1.555 0 50 BDAA C[C@@H]1CN(C(=O)c2cccs2)C[C@@H](C)O1 48750 JBOMQGRGBPERPS-RKDXNWHRSA-N 225.313 1.998 0 50 BDAA OCC[C@H]1CNCCN1CC1CCCCC1 19368005 RMMAECHLDBFVPK-ZDUSSCGKSA-N 226.364 1.223 0 50 BDAA C[C@@H]1CCN(C(=O)C2CC2)C[C@@H]1n1ccnc1 123382722 KTBCPDCDBWAAIR-PWSUYJOCSA-N 233.315 1.703 0 50 BDAA C=CC(=O)NCC(=O)N(CC)Cc1ccccc1 1120549516 IAGPPLVUFZZPTO-UHFFFAOYSA-N 246.310 1.337 0 50 BDAA CC[C@@H](NC(=O)C1CCC1)c1noc(C)n1 1265765634 VAZHXKSTRWDPCC-SECBINFHSA-N 223.276 1.745 0 50 BDAA CN(C(=O)[C@H]1C[C@H]2C=C[C@H]1C2)[C@H]1C[C@@H](C(=O)O)C1 659230428 LPYQBXUBGZKYFP-NGDQXYMTSA-N 249.310 1.520 0 50 BDAA Cc1nc(NCc2nnn[nH]2)c2ccsc2n1 95384130 XWLXRQWBDSENMK-UHFFFAOYSA-N 247.287 1.125 0 50 BDAA Fc1ccc(-n2cc(-c3cc[nH]n3)nn2)cc1 2325776426 LTCVGHTYDXPEQP-UHFFFAOYSA-N 229.218 1.797 0 50 BDAA O=C(O)[C@@H]1C[C@]12CCOc1ccc(F)cc12 217037115 NLELASJUJRQTIP-CABZTGNLSA-N 222.215 1.951 0 50 BDAA CCOC(=O)c1cc(N)cc(C(=O)OCC)c1 40732 VQRVPAXIXNQFHI-UHFFFAOYSA-N 237.255 1.622 0 50 BDAA Cc1nnc(SCC(N)=O)c2ccccc12 188626 NIWMVLMKNPRICV-UHFFFAOYSA-N 233.296 1.516 0 50 BDAA CC(=O)Nc1ccc(OC[C@H](C)O)cc1 392407 GCQRFUGXFJKEKG-QMMMGPOBSA-N 209.245 1.405 0 50 BDAA CC(=O)Nc1ccc(N2C(=O)C=CC2=O)cc1C 461241 FFTRFSZMHOHGKR-UHFFFAOYSA-N 244.250 1.383 0 50 BDAA CNC(=O)[C@@]12CC[C@@](C)(C(=O)C1)C2(C)C 619650 NSPDFRLISGBBCU-NWDGAFQWSA-N 209.289 1.518 0 50 BDAA CN(C)C(=O)[C@@H]1CC[C@@]2(C)C(=O)OC[C@@]12C 1099051 AHVKXLPTERWKFB-UWJYBYFXSA-N 225.288 1.054 0 50 BDAA Cc1cc(Cl)ccc1Nc1nc(=O)cn[nH]1 9168766 CDWIHJZCXHCBCO-UHFFFAOYSA-N 236.662 1.870 0 50 BDAA C[C@H](O)CCn1nnc(-c2ccccc2)n1 134022312 JYYYQHMOASVGPP-VIFPVBQESA-N 218.260 1.111 0 50 BDAA CCc1nc2nccc(-c3ccncc3)n2n1 67320730 HGLYSIIOLPOATR-UHFFFAOYSA-N 225.255 1.749 0 50 BDAA CC(C)N(CC[C@H]1COC(C)(C)O1)CC(=N)O 328597264 GJWHRAHDXGOMRY-JTQLQIEISA-N 244.335 1.774 0 50 BDAA Cc1occc1C(=O)Nc1ccccc1C(N)=O 475733 ZJMMRBIXAYFSIL-UHFFFAOYSA-N 244.250 1.939 0 50 BDAA COC(=O)c1ccc2c(c1)CCC[C@@H]2N 39085519 PBMWFDPFLABNFP-NSHDSACASA-N 205.257 1.809 0 50 BDAA NC(=O)N1CCCN(C[C@@H]2C[C@H]3C=C[C@H]2C3)CC1 126755037 VVCKRTIZTQMHOR-AVGNSLFASA-N 249.358 1.285 0 50 BDAA CCN(CC)S(=O)(=O)c1ccc(F)c(F)c1 6937835 PQKRXQUTYVNOCZ-UHFFFAOYSA-N 249.282 1.995 0 50 BDAA C[C@H]1C[C@H](c2cccc(F)c2)N(C(=O)CN)C1 237574073 ZJTOIHUYCZTUFV-JOYOIKCWSA-N 236.290 1.694 0 50 BDAA CC(=O)N1C[C@@H]2CN(C)[C@H](c3ccccc3)[C@H]2C1 377819017 OQTCSUMWAJXRAH-SOUVJXGZSA-N 244.338 1.768 0 50 BDAA CN(C(=O)N1[C@H]2CC[C@H]1COC2)C1CCCC1 334911474 MFCZDCOFYXPELT-RYUDHWBXSA-N 238.331 1.844 0 50 BDAA COc1cc(N2CCOCC2)ccc1C(=O)O 35287424 UIZFHJSHLCHKES-UHFFFAOYSA-N 237.255 1.230 0 50 BDAA CN(C)C(=O)c1c(F)ccc(O)c1F 335742604 SAYGQIVXGCGLBR-UHFFFAOYSA-N 201.172 1.372 0 50 BDAA NC(=O)Nc1ccc(OC(F)F)nc1 335926226 HZIGHVCJARWVBC-UHFFFAOYSA-N 203.148 1.174 0 50 BDAA CCOC(OCC)[C@H](O)CN(CC)CC 71774081 SFPZYVBTKKNZCM-SNVBAGLBSA-N 219.325 1.088 0 50 BDAA CC(CO)(CO)c1ccc(Br)cc1 86371394 XDJSHHGIWNDIOH-UHFFFAOYSA-N 245.116 1.691 0 50 BDAA Cc1ccc(/C=C/C(=O)N2CC[C@@H](N)C2)cc1 160243339 BVGJUCLXSBTMBQ-KTRBRXNASA-N 230.311 1.568 0 50 BDAA COc1c(C)c([C@H](O)C(=O)O)c(C)c(C)c1O 86032617 JSQMVLISPYWMFA-JTQLQIEISA-N 240.255 1.444 0 50 BDAA CCc1cnc(C)nc1N1C[C@H](C2CC2)[C@@H](N)C1 91848760 NIHUSBXMRQODJT-OLZOCXBDSA-N 246.358 1.521 0 50 BDAA C[C@@H]1C[C@@H]1NC(=O)N(C)C[C@H]1CCCCO1 340459513 DNWNEXIYULMCSM-MXWKQRLJSA-N 226.320 1.605 0 50 BDAA CC(C)(O)CN[C@H]1CCN(c2ccccc2)C1 602591065 NJZYYNJCSRUXSN-LBPRGKRZSA-N 234.343 1.626 0 50 BDAA CC(C)Cc1cc(CNC(=O)[C@@H]2C=CCN2)on1 534577651 PXPWOAZJYYBEHA-LBPRGKRZSA-N 249.314 1.017 0 50 BDAA CC1CN(C(=O)c2n[nH]c3c2CSCC3)C1 2325797379 LPCOPKDLBWTDCG-UHFFFAOYSA-N 237.328 1.291 0 50 BDAA CCOC(=O)[C@H](C)C1CCC(O)CC1 115443943 UIDNGUYZFPHUIY-XNWIYYODSA-N 200.278 1.737 0 50 BDAA CCOC(=O)C1=CCCC2(C1)OCCO2 584884029 WDZWYVLMIJUEEO-UHFFFAOYSA-N 212.245 1.403 0 50 BDAA Cc1cc(CN(C)c2ncc(F)cn2)ccn1 670474135 KGYYGHNJSOQDSM-UHFFFAOYSA-N 232.262 1.956 0 50 BDAA CCO[C@@H]1C[C@@H]1NC(=O)Cc1c(C)noc1C 170614979 GNCIDQGMLOBBPO-WDEREUQCSA-N 238.287 1.128 0 50 BDAA CO[C@H](C)[C@H](C)NC(=O)N1CCO[C@H](C)[C@@H]1C 188793829 BCKMPBDTOBDASK-UKKRHICBSA-N 244.335 1.229 0 50 BDAA O=C(O)C1(OCc2ccccc2)CCOCC1 41921812 OVBNUUMAZBAULI-UHFFFAOYSA-N 236.267 1.837 0 50 BDAA in-vitro CCn1c(=O)c(C(C)=O)c(O)c2ccccc21 100294342 MAXQRHZHOYEQQM-UHFFFAOYSA-N 231.251 1.930 0 50 BDAA in-vitro CC(=O)Nc1ncc(Br)s1 346058 LHWHLINDRWCHSN-UHFFFAOYSA-N 221.079 1.864 0 50 BDAA in-vitro CC(=O)Oc1cc(OC(C)=O)cc(C(=O)O)c1 1037117 QBTDQJMLMVEUTQ-UHFFFAOYSA-N 238.195 1.235 0 50 BDAA biogenic,in-vitro CCOC(=O)[C@H](C)SC(=S)OCC 113365530 GZRNLTZJAIIDLJ-LURJTMIESA-N 222.331 1.993 0 50 BDAA C[C@@H](C(=O)N(CC1CC1)C1CCC1)n1cncn1 330101446 IAUICCMJUSWXHS-JTQLQIEISA-N 248.330 1.630 0 50 BDAA NC(=O)c1ccc(N2CCCCC2)cc1 7504994 DNOHGVBWZQXRBW-UHFFFAOYSA-N 204.273 1.776 0 50 BDAA in-vitro CC(C)CNC[C@@H](O)COC1CCCC1 8844681 DMOPHZYGCHJAKR-LLVKDONJSA-N 215.337 1.552 0 50 BDAA O=c1[nH]cnc2[nH]cc(Br)c12 16925223 XJUAXRSIRZNYBE-UHFFFAOYSA-N 214.022 1.014 0 50 BDAA in-vitro Cc1ncc(CN(CCO)Cc2ccc(C)o2)[nH]1 1704308353 IPGYOJABCOZFJO-UHFFFAOYSA-N 249.314 1.614 0 50 BDAA FC(F)COCCSc1cnn[nH]1 253393455 PMPXBANKLBWUSJ-UHFFFAOYSA-N 209.221 1.179 0 50 BDAA C[C@H]1CC(c2cc[n+]([O-])cc2)C[C@H](C)O1 15442210 POEIANNQTQKHAA-UWVGGRQHSA-N 207.273 1.991 0 50 BDAA C[C@H](NC(=O)OC(C)(C)C)C(=O)NC1CC1 19414579 IVUSXTHESPUYLX-ZETCQYMHSA-N 228.292 1.178 0 50 BDAA S=C1NC[C@]2(CCCc3ccccc32)N1 19851121 LDLQRBJVEXZKAW-LBPRGKRZSA-N 218.325 1.696 0 50 BDAA COC(=O)c1ccc(NC(=O)/C=C\C(=O)O)cc1 4579535 DBEKDAZTABHMRW-SREVYHEPSA-N 249.222 1.053 0 50 BDAA CC(C)(C)OC(=O)N[C@H]1CCCC[C@@H]1O 2541575 XVROWZPERFUOCE-IUCAKERBSA-N 215.293 1.815 0 50 BDAA in-vitro CC[C@H](O)CNCc1cccc(OC)c1F 229979505 VPZPWWUFRVDWPZ-JTQLQIEISA-N 227.279 1.695 0 50 BDAA COc1ccc([C@H](N)CO)c2ccccc12 12404638 COSARAPTEFAJJY-GFCCVEGCSA-N 217.268 1.841 0 50 BDAA in-vitro Cc1ccc(C)c(NC(=O)[C@@H]2CCC(=O)N2)c1 12404771 WJKRCECFCAIKAG-JTQLQIEISA-N 232.283 1.521 0 50 BDAA in-vitro CCOC(=O)CC(=O)NCc1ccccc1 34519314 MPAGGJGTAABULX-UHFFFAOYSA-N 221.256 1.256 0 50 BDAA in-vitro O=C1NCCC[C@@H]1C(F)(F)C(F)(F)F 1857782923 DCLKQCPGHPZWEA-BYPYZUCNSA-N 217.137 1.710 0 50 BDAA C[C@@H]1CC(C)(C)CC[C@@H]1NC(=O)CCN 225465707 UFBQJLDWTLCMCT-ZJUUUORDSA-N 212.337 1.666 0 50 BDAA CN(C(=O)c1cc(O)nc2c1CCCN2)C1CC1 2325779495 JVBCZKZGNBNKIW-UHFFFAOYSA-N 247.298 1.380 0 50 BDAA CN(C)N1C(=O)c2cccc3cccc(c23)C1=O 71095 FEDTZZMUACJHEP-UHFFFAOYSA-N 240.262 1.912 0 50 BDAA COC(=O)Cc1c(C)c2ccc(O)cc2oc1=O 107596 CXVNWNKFVYXEHU-UHFFFAOYSA-N 248.234 1.523 0 50 BDAA biogenic CCNS(=O)(=O)c1ccc(Cl)cc1 577338 UCQURUONSAUJJM-UHFFFAOYSA-N 219.693 1.638 0 50 BDAA CNC(=O)C(=O)c1c[nH]c2ccccc12 1648408 GFKRANMMFJCYOT-UHFFFAOYSA-N 202.213 1.097 0 50 BDAA CCCC[C@@H]1SC(NC(C)=O)=NN1C(C)=O 2972301 VLXXDJLGIOJISR-VIFPVBQESA-N 243.332 1.505 0 50 BDAA Cc1c(CCO)sc[n+]1Cc1ccccc1 4110282 KFFCZLRCIKDJRE-UHFFFAOYSA-N 234.344 1.927 0 50 BDAA O=C(O)[C@H]1Cc2[nH]cnc2[C@H](c2ccccc2)N1 4719692 KFBHKNNDUHHZKT-MNOVXSKESA-N 243.266 1.098 0 50 BDAA C[C@H](NC(=O)Cc1ccccc1)[C@@H]1CCCO1 6700159 AVSMEBRTAXMLQK-AAEUAGOBSA-N 233.311 1.913 0 50 BDAA O=S1(=O)C=C[C@@H](Nc2ccccc2F)C1 8064206 PDBABGOPSSMILW-MRVPVSSYSA-N 227.260 1.548 0 50 BDAA CCc1cccc(-n2c(C)n[nH]c2=O)c1 65461009 KMGHYAVYLXHXGD-UHFFFAOYSA-N 203.245 1.431 0 50 BDAA C[C@@H](Cn1ccnc1)NCc1n[nH]c2c1CCC2 67805027 AKJJTBJVEKNXOA-JTQLQIEISA-N 245.330 1.273 0 50 BDAA Fc1cc(Br)cn2ncnc12 306563350 VOOXQCBXZCCSMF-UHFFFAOYSA-N 216.013 1.631 0 50 BDAA Cc1cn(COCc2ccccc2)c(=O)[nH]c1=O 1075835 QWZVSSDPEXVHLX-UHFFFAOYSA-N 246.266 1.019 0 50 BDAA C[C@H]1CC/C(=C\C(=O)N2CC[C@@H](C(=O)O)C2)C1 328590450 YMSJQPORZATALT-YZMGIVQGSA-N 237.299 1.666 0 50 BDAA O=C(NCc1ccoc1)N[C@H]1CC[C@@H](F)C1 334258137 RHAYIAHSRNQPCZ-ZJUUUORDSA-N 226.251 1.969 0 50 BDAA OC[C@H](O)COc1ccccc1C(F)(F)F 71774118 SAIGEQLAEWCBEZ-ZETCQYMHSA-N 236.189 1.437 0 50 BDAA CC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1C[C@@H]2C(=O)O 40443107 XRDRXGVDCVQVPV-VGMNWLOBSA-N 241.287 1.859 0 50 BDAA Cc1ccc(N)cc1N1C(=O)[C@H]2CCCN2C1=O 45930447 FKKFQFRCDURILG-SNVBAGLBSA-N 245.282 1.508 0 50 BDAA CN(C(=O)c1ccnn1C)C(C1CC1)C1CC1 195279803 IJXUGVCANUZJGO-UHFFFAOYSA-N 233.315 1.681 0 50 BDAA Cc1noc(C)c1CNC(=O)c1ccoc1 148413526 LWYCQMJGGLOXKD-UHFFFAOYSA-N 220.228 1.814 0 50 BDAA CCN1C[C@@H](C(=O)O)[C@H](c2cccc(OC)c2)C1 91713117 FORDPHPONKFSGH-QWHCGFSZSA-N 249.310 1.815 0 50 BDAA COC(=O)[C@H]1CC[C@@H](N)c2ccccc21 238328308 NDOHETDKKALQLB-WDEREUQCSA-N 205.257 1.737 0 50 BDAA O=C1CC[C@H](COCc2ccccc2)OC1 113796102 DNQRTSXXDMWFGZ-CYBMUJFWSA-N 220.268 1.951 0 50 BDAA in-vitro OC[C@H]1CN(Cc2ccccc2)CCCO1 42684539 ILNWBWLNHRKSFQ-CYBMUJFWSA-N 221.300 1.270 0 50 BDAA in-vitro C[C@@H](NC(=O)NCCC(=O)O)C1=CCCCC1 827989620 DYDHZJNYUGOMCL-SECBINFHSA-N 240.303 1.649 0 50 BDAA C=CC(=O)N1CCO[C@H](c2ccsc2)C1 848979699 YOJJGGVTLBCGSF-JTQLQIEISA-N 223.297 1.834 0 50 BDAA COc1c[nH]c(Br)cc1=O 72265981 CIOJXZMVRSZZAL-UHFFFAOYSA-N 204.023 1.146 0 50 BDAA in-vitro C[C@@H]1C[C@@H]1C(=O)Nc1cnnn1-c1ccccc1 1332543693 OYQQGWOBMSAGKO-KOLCDFICSA-N 242.282 1.862 0 50 BDAA O=C(O)[C@@H]1[C@H]2CC[C@@]1(c1nccs1)C2 1772794921 KDBRBFSRYHYODS-MHYGZLNHSA-N 209.270 1.895 0 50 BDAA C=CC(=O)NCc1cc(C)nc(N2CCCC2)c1 1338390174 ROOVSSPEDYZQAY-UHFFFAOYSA-N 245.326 1.792 0 50 BDAA Cc1nocc1C(=O)NCc1ccc(C)n1C 1338504638 DZHQAYRKZMQBKT-UHFFFAOYSA-N 233.271 1.560 0 50 BDAA CC(C)(C)OC(=O)c1ccc(N)c(O)c1 37729947 SBFQWHNQHIREJK-UHFFFAOYSA-N 209.245 1.930 0 50 BDAA in-vitro Cc1ccc2c(=O)n([C@H]3CC[C@H](N)C3)cnc2c1 1565507473 PKDCTPXUJLSHBZ-QWRGUYRKSA-N 243.310 1.757 0 50 BDAA O=C(N[C@H]1CC[C@@H](O)C1)OCc1ccccc1 80685020 BOLLUGKKOBOJGH-NWDGAFQWSA-N 235.283 1.826 0 50 BDAA in-vitro CC(C)(C)OC(=O)N[C@H]1C[C@H]2C[C@H]1C[C@@H]2N 708291555 RFIXMSWESLSEBY-KATARQTJSA-N 226.320 1.637 0 50 BDAA CC(C)[C@H](C)NC(=O)NC[C@]12CC[C@@H]1CCN2 725263223 XQEYHHSMSPRKBV-DMDPSCGWSA-N 239.363 1.472 0 50 BDAA O=c1oc2ccccc2c2c1[C@H](O)CO2 170259 BGEWTPOASROOHX-SSDOTTSWSA-N 204.181 1.219 0 50 BDAA in-vitro C[C@@H](C(=O)O)n1cnc2ccccc2c1=O 253688 AOIOGRLXASIYJK-ZETCQYMHSA-N 218.212 1.042 0 50 BDAA biogenic,in-vitro COc1ccccc1C1=NO[C@@H](C(=O)O)C1 819000 DZQPCQZVKAAAJK-SNVBAGLBSA-N 221.212 1.273 0 50 BDAA biogenic,in-vitro Cc1nn(-c2ccc(F)cc2)nc1C(=O)O 1389148 KCRVIJNGPBZBGH-UHFFFAOYSA-N 221.191 1.413 0 50 BDAA in-vitro O=C(N=c1cc[nH]cc1)[C@H]1CCC(F)(F)C1 335853327 FRQDIINZOKPPPL-QMMMGPOBSA-N 226.226 1.877 0 50 BDAA c1cc(-c2cc(C3CCNCC3)n[nH]2)ccn1 19405490 VXNHTGWDWVCFSI-UHFFFAOYSA-N 228.299 1.939 0 50 BDAA in-vitro O=C(O)CC1CCN(C(=O)c2cc[nH]c2)CC1 257680405 JHEOORDXUUMDID-UHFFFAOYSA-N 236.271 1.342 0 50 BDAA NC(=O)[C@H]1CCN(C[C@@H]2CC=CCC2)C1 157089796 BZPGQWQAUFDPSN-MNOVXSKESA-N 208.305 1.150 0 50 BDAA O=Cc1c(O)ccc(O)c1Br 34605825 QYNSPAPDKFXPMC-UHFFFAOYSA-N 217.018 1.673 0 50 BDAA in-vitro NCCN1CCN(c2cccc(Cl)c2)CC1 19508867 WIHFHFPHWYBZNU-UHFFFAOYSA-N 239.750 1.421 0 50 BDAA COC(=O)c1cccc([S@@](=O)O)c1 200328429 WIVJWIAFDUQLOY-UHFFFAOYSA-N 200.215 1.054 0 50 BDAA O=C(O)Cc1cc2c(cc1Cl)OCCO2 19091264 LGLSIVKEHGQKRR-UHFFFAOYSA-N 228.631 1.738 0 50 BDAA in-vitro Cc1cc(NC(=O)CN2CCCCCC2)no1 4935920 DQZLQSDSKAJKFL-UHFFFAOYSA-N 237.303 1.798 0 50 BDAA COc1ccccc1CC(=O)N[C@H]1CC[C@@H](O)C1 253417550 WMVDMUGYEYPEPW-NWDGAFQWSA-N 249.310 1.267 0 50 BDAA Nc1ccnc(CSc2cnccn2)n1 309006868 QELSULFOAACELQ-UHFFFAOYSA-N 219.273 1.141 0 50 BDAA COC1(CN=c2[nH]nc(C)o2)CCCC1 328673249 OXUYYCGHFRVPPM-UHFFFAOYSA-N 211.265 1.171 0 50 BDAA Cc1nonc1CN1CC[C@H](O)CC(C)(C)C1 395327295 DKTZDOYDEKIZEM-JTQLQIEISA-N 239.319 1.361 0 50 BDAA CNC(=O)C(=O)Nc1cccc(Cl)c1C 2026315 UYBYXZARSBOLAW-UHFFFAOYSA-N 226.663 1.333 0 50 BDAA CC(C)(C)OC(=O)N1CCS[C@@H](C(=O)O)C1 4290100 VJGKMSGPYQNGGK-SSDOTTSWSA-N 247.316 1.424 0 50 BDAA in-vitro C[C@@H](CN1C[C@H](C(=O)O)CC1=O)c1ccccc1 8732554 PLFKPSVQQAHHQS-CMPLNLGQSA-N 247.294 1.723 0 50 BDAA C[Si](C)(C)CCOCn1cc(O)cn1 219044881 CJBBMOOSORHAGU-UHFFFAOYSA-N 214.341 1.901 0 50 BDAA COC(=O)CCc1ccc(OC)c(OC)c1 22063071 VSWFXSSYWWNFNF-UHFFFAOYSA-N 224.256 1.809 0 50 BDAA in-vitro CN(C)C(=O)c1cccnc1-c1ccnnc1 1242044155 MFANWEXGFWFQLN-UHFFFAOYSA-N 228.255 1.240 0 50 BDAA O=C(NCc1ccccn1)NC1CCCC1 9379413 AEMXOUIEXLUPMU-UHFFFAOYSA-N 219.288 1.823 0 50 BDAA CC(C)OC(=O)[C@@H]1[C@@H](C)C[C@@]2(C)C[C@H]1C(=O)O2 504009970 ATRYNTYJVRXRKI-WTBMIXGQSA-N 240.299 1.916 0 50 BDAA biogenic Cc1ccc(NC(=O)CCn2cnnn2)cc1 4721528 RWHFGMOHIMSZAT-UHFFFAOYSA-N 231.259 1.010 0 50 BDAA CN(C)c1ccc(C(=O)N2CCCC2)cc1N 36047757 OQQKDPJSVUXPPU-UHFFFAOYSA-N 233.315 1.571 0 50 BDAA Cc1ccsc1CNC(=O)N1CC(F)C1 336449280 NKZUTJCTLGBUGC-UHFFFAOYSA-N 228.292 1.920 0 50 BDAA OCCCN(CC1CCNCC1)c1ccccc1 240894795 IPYCJISDWWTFAJ-UHFFFAOYSA-N 248.370 1.875 0 50 BDAA C[C@@H]1CC2(C[C@@H](C)C1CO)OCCO2 45071559 LCLRRODHUMQPOW-RKDXNWHRSA-N 200.278 1.404 0 50 BDAA CC(C)c1ncc(CN2CCNC[C@H]2C)cn1 426517526 CIYVRFDHTGAKFZ-LLVKDONJSA-N 234.347 1.394 0 50 BDAA CC1(C)C[C@@H]1NC(=O)NCc1nc(C2CC2)n[nH]1 297359943 LLAXHMQULDGBOU-QMMMGPOBSA-N 249.318 1.280 0 50 BDAA Cc1cc(C(=O)N2CC=C[C@@H]2C(=O)O)cs1 534591510 MHAWEBOQMKNEJD-SECBINFHSA-N 237.280 1.522 0 50 BDAA COc1cccc2c1CCc1c(C(=O)O)n[nH]c1-2 390834805 AMLQUCCRQHMLGS-UHFFFAOYSA-N 244.250 1.882 0 50 BDAA C[C@H]1[C@@H](CO)CN1C(=O)OC(C)(C)C 710676186 GCKYULDQJWNXBA-JGVFFNPUSA-N 201.266 1.234 0 50 BDAA C=CC(=O)NCc1cccc(N2CCC2=O)c1 1875391470 UVKAJVJSJLJMBF-UHFFFAOYSA-N 230.267 1.226 0 50 BDAA COc1ccc(OC)c([C@@H](C)NC=O)c1 295713 CMGPNNJQRMDJRZ-MRVPVSSYSA-N 209.245 1.511 0 50 BDAA C=CC(=O)NCCc1ccc2c[nH]nc2c1 1336704736 CBXLQZHBLBYQEZ-UHFFFAOYSA-N 215.256 1.408 0 50 BDAA N[C@@H](Cc1ccccc1)CN1CCCC1 38536675 YDLCAQYNXGDYTM-ZDUSSCGKSA-N 204.317 1.652 0 50 BDAA in-vitro CCOC(CN1CC[C@H](C)[C@@H](O)C1)OCC 221862699 KROHTBUACNHGNK-QWRGUYRKSA-N 231.336 1.088 0 50 BDAA O=C(NC[C@@H]1C[C@@H]1C(=O)O)c1ccsc1 715359387 DMBUARIYAKUQBS-YUMQZZPRSA-N 225.269 1.199 0 50 BDAA Cc1c[nH]nc1C(=O)Nc1nccn1CC(C)C 408515773 AVHNFEJSOJVKPP-UHFFFAOYSA-N 247.302 1.823 0 50 BDAA COc1cc(C=CC(=O)O)cc(OC)c1OC 1857524279 YTFVRYKNXDADBI-UHFFFAOYSA-N 238.239 1.810 0 50 BDAA COC[C@H](C)NCc1ccc(OC)c(OC)c1 263194 QNMAKJPRKQTXCB-JTQLQIEISA-N 239.315 1.828 0 50 BDAA in-vitro Cc1c(N[C@@H]2CCNC2=O)ccc(F)c1F 334888683 BROAGANTPKPERC-SECBINFHSA-N 226.226 1.574 0 50 BDAA COc1ccc2c(c1)c1c(n2C)CCNC1 12428036 MCBYMISJQYDUKV-UHFFFAOYSA-N 216.284 1.833 0 50 BDAA in-vitro NC[C@H]1CCCCN1C(=O)CCc1ccncc1 132577075 MDTIIHQJDAAXAR-CYBMUJFWSA-N 247.342 1.354 0 50 BDAA COC(=O)c1ccc(F)c(S(C)(=O)=O)c1 34432380 YUVSGFLZOSEKEA-UHFFFAOYSA-N 232.232 1.016 0 50 BDAA in-vitro Cc1ccc(N)cc1S(=O)(=O)N1CCCC1 11736823 UDEIYYXNTJDYDJ-UHFFFAOYSA-N 240.328 1.362 0 50 BDAA CNC(=O)/C=C/c1ccc2c(c1)OCO2 12341603 CWWFCHLAVIDNTF-HWKANZROSA-N 205.213 1.175 0 50 BDAA CCNCCOCCNCc1ccccc1 167453853 ZVEZCZRVAJRQGS-UHFFFAOYSA-N 222.332 1.402 0 50 BDAA Cc1ccccc1NC(=O)CCC(=O)O 65323 JGLMJUORSRRINV-UHFFFAOYSA-N 207.229 1.798 0 50 BDAA in-vitro Nc1cc(-c2ccc3c(c2)OCCO3)[nH]n1 4234671 UYDKYVDCSQWKNF-UHFFFAOYSA-N 217.228 1.430 0 50 BDAA in-vitro N[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1 11920016 ZVAQQYUVQZKQDJ-MRVPVSSYSA-N 210.664 1.404 0 50 BDAA in-vitro COc1cc2c(cc1OC)NCCNC2 12649701 HFAOECPKDYQICN-UHFFFAOYSA-N 208.261 1.219 0 50 BDAA in-vitro Nc1ccc(Br)cc1CO 14007818 GDCWZYRWKSOYGQ-UHFFFAOYSA-N 202.051 1.524 0 50 BDAA in-vitro Cc1nonc1C(=O)N1CC(c2ccccn2)C1 913376909 GBYLRNZOENHLIJ-UHFFFAOYSA-N 244.254 1.013 0 50 BDAA C[C@@H](CO)CNc1ccnc(C2CC2)n1 110267657 LTVFLSKQAWZXMG-MRVPVSSYSA-N 207.277 1.394 0 50 BDAA COC(=O)[C@H]1CCc2nnc(C3CCCC3)n2C1 261013118 DZUMFLUKZCMXJO-JTQLQIEISA-N 249.314 1.671 0 50 BDAA CN1CCN(CCc2ccccc2)CCC1=O 661806704 GSFJRHSRWINQRK-UHFFFAOYSA-N 232.327 1.393 0 50 BDAA Cn1cncc1CN(C[C@H]1CCCN1)C1CC1 328637224 OMPHJIMPUBORTO-LLVKDONJSA-N 234.347 1.137 0 50 BDAA CN(Cc1ccc(C(=O)O)cc1)CC1(C)COC1 534589527 XEOAVNWBBSIXHR-UHFFFAOYSA-N 249.310 1.853 0 50 BDAA OCc1ccc(CCNC2=NCCCCN2)cc1 849217295 ISYHCFBYTDDNHZ-UHFFFAOYSA-N 247.342 1.050 0 50 BDAA Cc1nc2ccccc2c(C(=O)O)c1O 119714 RVGATDHHYVSTQG-UHFFFAOYSA-N 203.197 1.947 0 50 BDAA biogenic,in-vitro CC(C)(C)OC(=O)NCCCCCO 2386882 DDGNGFVNTZJMMZ-UHFFFAOYSA-N 203.282 1.674 0 50 BDAA in-vitro c1nc(N2CCNCC2)c2sccc2n1 2513539 GVNSLBIXJYZCCB-UHFFFAOYSA-N 220.301 1.101 0 50 BDAA in-vivo OC[C@@]1(Cc2ccc(F)cc2)CCCNC1 67946815 HWKMJZATYFTOHH-CYBMUJFWSA-N 223.291 1.730 0 50 BDAA Clc1ncnc2nc(Br)[nH]c12 21987224 CNMGUMAFDFJHRV-UHFFFAOYSA-N 233.456 1.769 0 50 BDAA COc1ccc(-c2ccc[nH]c2=O)cn1 65406638 WUOXTUXPSMCIDS-UHFFFAOYSA-N 202.213 1.446 0 50 BDAA O[C@@]1(c2cccc(Cl)n2)CN2CCC1CC2 39077082 CKLSYZAELUFDEB-LBPRGKRZSA-N 238.718 1.648 0 50 BDAA Cc1cc(C)cc(OC[C@H]2CNC(=O)O2)c1 471 IMWZZHHPURKASS-LLVKDONJSA-N 221.256 1.791 0 50 BDAA biogenic,fda COc1ccc(CCNC(C)=O)cc1OC 133520 WEQRLEDPPGQGOP-UHFFFAOYSA-N 223.272 1.382 0 50 BDAA biogenic CNC[C@@H]1CCN(C(=O)/C=C/c2ccccn2)C1 328595885 IVUUWLVVVVNBAL-FYJFLYSWSA-N 245.326 1.163 0 50 BDAA Cn1cc(CN2CCCC[C@@H]2c2cc[nH]n2)nn1 329073855 OZTWRHKBAAJYGW-GFCCVEGCSA-N 246.318 1.265 0 50 BDAA CCOC(=O)[C@H](C(N)=O)c1ccc(Cl)cc1 71773265 PEPKAYSDTLHIRT-VIFPVBQESA-N 241.674 1.472 0 50 BDAA COC(=O)c1c(F)ccc(F)c1OC 75914917 SVPYZTCBCQNJOD-UHFFFAOYSA-N 202.156 1.760 0 50 BDAA COC(=O)c1cnc([C@H](N)c2ccccc2)[nH]1 218777787 LKALLKVSFRFVEP-SNVBAGLBSA-N 231.255 1.244 0 50 BDAA N[C@H]1CCCN(C(=O)/C=C/c2cncc(F)c2)C1 158136542 UXYUGCXCHRZUAG-PCAWENJQSA-N 249.289 1.184 0 50 BDAA CC(C)(C)OC(=O)c1ccc2c(c1)OCC(=O)N2 40449736 ALDOHFCTUFQJKY-UHFFFAOYSA-N 249.266 1.973 0 50 BDAA O=C(O)[C@H]1CCc2nnc(-c3ccccc3)n2C1 134082164 AEOBGWSMUHRGAG-JTQLQIEISA-N 243.266 1.592 0 50 BDAA CCOC(=O)c1nc(Cl)c(Cl)nc1N 82046757 RZKOWTFWPJEIGZ-UHFFFAOYSA-N 236.058 1.542 0 50 BDAA O=C1C=CC(=O)N1c1cc(F)c(F)c(F)c1 40175490 PHOCESHVSZLHJP-UHFFFAOYSA-N 227.141 1.533 0 50 BDAA NCc1ccc(Br)c(Cl)n1 95630935 KPZURHJJIQHLIT-UHFFFAOYSA-N 221.485 1.956 0 50 BDAA CCO[C@@H](C)C(=O)N(C)Cc1ncc(C)[nH]1 426511954 BSCGMNJGRUEKAW-VIFPVBQESA-N 225.292 1.102 0 50 BDAA CC(C)(C)OC(=O)N[C@@H]1CCC[C@H]2CNC[C@H]21 141485110 XMYGQAXKEOMNDO-HBNTYKKESA-N 240.347 1.899 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@H](F)[C@@H](N)C1 95616553 CVHJEFDRBTZVEL-YUMQZZPRSA-N 218.272 1.293 0 50 BDAA C[C@H]1CN(CCCCCF)CC[C@H]1O 252537496 LJYVTSWTJAEFRH-WDEREUQCSA-N 203.301 1.829 0 50 BDAA COC(=O)c1cnc([C@H]2CCCNC2)s1 260701213 LAZIBZCSVCKQBN-ZETCQYMHSA-N 226.301 1.397 0 50 BDAA Nc1nc2cncc(-c3cccc(F)c3)n2n1 261507946 OCJJCWTUCKXECP-UHFFFAOYSA-N 229.218 1.513 0 50 BDAA CC(C)(C)OC(=O)NC[C@]1(CO)CCCOC1 700861473 RTISMGYGJSAPIQ-LBPRGKRZSA-N 245.319 1.300 0 50 BDAA COc1ncc(Cl)c(N[C@H]2C[C@@](C)(O)C2)n1 952876078 GUALAXOTHKZFKF-XGAOUMNUSA-N 243.694 1.464 0 50 BDAA C[C@@H](NC(=O)c1nc(C2CC2)no1)c1ncc[nH]1 1775993373 ZAVCZSYGNATMPM-ZCFIWIBFSA-N 247.258 1.161 0 50 BDAA CCOC(=O)c1ccc2nn(C)cc2c1 87493349 QZLGVHFBMCPMSX-UHFFFAOYSA-N 204.229 1.750 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CC[C@@](F)(CO)C1 95644302 HMMKNNFZSSJGNC-JTQLQIEISA-N 219.256 1.328 0 50 BDAA in-vitro CC(C)(C)OC(=O)NC[C@@]1(C)CCCNC1 95742635 AFBJLLMPAKKANC-LBPRGKRZSA-N 228.336 1.901 0 50 BDAA in-vitro Cc1nc(C)n(C[C@@H](O)CC(F)(F)F)n1 189398587 WBYLBGGMPKHSSV-ZETCQYMHSA-N 223.198 1.208 0 50 BDAA COc1ccc(C(=O)CCN(C)C)cc1 241090 OFNZCNMFQSONGW-UHFFFAOYSA-N 207.273 1.830 0 50 BDAA biogenic,in-vitro C=CC(=O)N[C@H]1CC[C@H](c2nc(CC)no2)C1 1120553631 HEDVJLWXKQOVBT-IUCAKERBSA-N 235.287 1.570 0 50 BDAA O=C(O)CN1CCC(c2ccccc2)CC1 808022 OAMRZYKCPQKDBJ-UHFFFAOYSA-N 219.284 1.951 0 50 BDAA in-vitro Cn1c(C(=O)O)c(C=O)c2ccccc21 3913682 XYANKXSPJQBIDM-UHFFFAOYSA-N 203.197 1.689 0 50 BDAA in-vitro CN(C)c1ncc(Br)cn1 4208967 NYMYGNLCILQUMT-UHFFFAOYSA-N 202.055 1.305 0 50 BDAA in-vitro CO[C@H](C)Cn1c2cccccc-2nc1=O 1615552150 RKPHSFIWFARPCL-SECBINFHSA-N 218.256 1.383 0 50 BDAA O=S(=O)(c1ccc(O)cc1)C(F)(F)F 26248347 FGVZAVSVXFMGIK-UHFFFAOYSA-N 226.175 1.686 0 50 BDAA in-vitro OCc1ccc(Br)cc1CO 34482129 GFQKHXCSNFITHX-UHFFFAOYSA-N 217.062 1.434 0 50 BDAA in-vitro CCOC(=O)N1CCN[C@@H](c2ccccc2)C1 19850398 XTUSUBACDGCSGD-GFCCVEGCSA-N 234.299 1.789 0 50 BDAA Cc1cc(F)cc(NCc2cnnn2C)c1 158625644 BEJBCDFFKDGMHK-UHFFFAOYSA-N 220.251 1.875 0 50 BDAA CCCNC(=O)[C@@H]1C[N@@]1Cc1ccc(OC)cc1 1857621602 MDQXDFJSAMXPHK-XJKSGUPXSA-N 248.326 1.406 0 50 BDAA Cc1cc(CN2C[C@H](C)OC[C@H]2C)no1 225219943 BIFRKQHWJQKJLO-SCZZXKLOSA-N 210.277 1.592 0 50 BDAA C[C@H](N[C@H]1CCC[C@@H]1C)c1nnnn1C 309019062 VXGJRRYXKWLUHL-CIUDSAMLSA-N 209.297 1.049 0 50 BDAA C=CC(=O)N1CCCC[C@H]1c1ncno1 2325895280 QUKQMAHFTFPDKT-QMMMGPOBSA-N 207.233 1.309 0 50 BDAA C[C@@H]1C[C@H](O)CN(C(=O)CC(C)(F)F)C1 335075412 DMMSKKSNZXTREL-SFYZADRCSA-N 221.247 1.261 0 50 BDAA C[C@H](c1ccccc1)N1C(=O)C=CC1=O 32332 PWZXUQWQRVKGAH-SECBINFHSA-N 201.225 1.673 0 50 BDAA Cc1ccccc1OCC(=O)N1CCOCC1 142232 IMTWSVMXBUMEQP-UHFFFAOYSA-N 235.283 1.233 0 50 BDAA NC(=O)c1c(Nc2ccccc2)cc[nH]c1=O 196697 CBPULTIBUOVXIT-UHFFFAOYSA-N 229.239 1.217 0 50 BDAA CCN(CC)C[C@@H](O)Cc1ccccc1 4798444 HNOTZJFCQWBXLJ-ZDUSSCGKSA-N 207.317 1.932 0 50 BDAA COc1cc(C=O)ccc1OCCN(C)C 6681928 NVRBLARAKLUVLA-UHFFFAOYSA-N 223.272 1.448 0 50 BDAA CCOC(=O)CCc1nc2ccccc2[nH]c1=O 8606986 HDMCYNMZRABKGL-UHFFFAOYSA-N 246.266 1.419 0 50 BDAA COc1ccc(-c2cc(C(=O)O)ncn2)cc1 8699970 VWDUAMCLXCMAEK-UHFFFAOYSA-N 230.223 1.850 0 50 BDAA CC(C)(C)n1ncnc1CNC(=O)c1ccc[nH]1 282183267 QSXSVQLOFWSDAK-UHFFFAOYSA-N 247.302 1.291 0 50 BDAA C[C@@]12N=NC[C@H]1C(=O)N(c1ccc(F)cc1)C2=O 4721418 FTIHABPNVOCFAM-JOYOIKCWSA-N 247.229 1.540 0 50 BDAA c1ncc(-c2ccc(N3CCNCC3)cc2)cn1 32541411 KPOZEGGSPGRZIX-UHFFFAOYSA-N 240.310 1.553 0 50 BDAA NC(=O)Cn1ccnc1-c1ccc(Cl)s1 71776483 ZJPORBSDESRSEH-UHFFFAOYSA-N 241.703 1.750 0 50 BDAA CC(C)(C)OC(=O)Nc1csnn1 606275626 KHRNOEKGNFXTER-UHFFFAOYSA-N 201.251 1.885 0 50 BDAA CCOC(=O)c1cc(Br)[nH]n1 72190598 WTWIBLHEPZYWRK-UHFFFAOYSA-N 219.038 1.349 0 50 BDAA O=C(O)c1ccc(F)c(Br)n1 79066636 UVDJYBXHNFJTME-UHFFFAOYSA-N 219.997 1.681 0 50 BDAA NC[C@@]12C[C@@H]1CN(Cc1ccccc1)C2 148461458 JUOOTPCVPUXCDN-CHWSQXEVSA-N 202.301 1.467 0 50 BDAA COc1cc(NC(=O)[C@H](C)OC)ccc1O 281856474 SSMRVTUJBSVTAC-ZETCQYMHSA-N 225.244 1.374 0 50 BDAA C[C@@H](F)CNc1nccc(-n2ccnc2)n1 1875273475 ABORVGXBHQCENY-MRVPVSSYSA-N 221.239 1.432 0 50 BDAA COCCNC(=O)CCSc1ccccc1 2964185 OXQOHJJVKBKNSQ-UHFFFAOYSA-N 239.340 1.931 0 50 BDAA CCC[C@@H](C)C(=O)N1[C@@H](C)CCS1(=O)=O 1775989476 BKYLSUYFIFXDHK-BDAKNGLRSA-N 233.333 1.373 0 50 BDAA C=CC(=O)N1CCC[C@]2(C(=O)O)CCCC[C@@H]12 1776003921 DAGFTBDGZLGFJN-ZWNOBZJWSA-N 237.299 1.808 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@]1(C)CO 95218228 HDLNVUDUBFGJEM-SNVBAGLBSA-N 201.266 1.378 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1C[C@@H]2CC(N)C[C@H]2C1 76675039 DPYIUHWPQGIBSS-IUCAKERBSA-N 226.320 1.591 0 50 BDAA in-vitro O=C1CC[C@H]2CN(Cc3cccc(O)c3)CCN12 211643674 BKTOHOIEDUPUAD-LBPRGKRZSA-N 246.310 1.199 0 50 BDAA CC[C@H](NC(=O)/C=C(\C)C1CC1)C(=O)O 221725632 VRSXMRBHJRERQP-UCUJLANTSA-N 211.261 1.322 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@H](N)CC(F)(F)C1 84305741 YHFQRFDPXSAJPK-ZETCQYMHSA-N 236.262 1.590 0 50 BDAA in-vitro CC(C)NCCN1CC[C@H](CN2CCCC2)C1 170089290 GSHCGAQTZRGXOG-CQSZACIVSA-N 239.407 1.402 0 50 BDAA CCC(CC)CS(=O)(=O)NC[C@@H](N)C1CC1 194737973 RBJWGXPXQTWPIZ-LLVKDONJSA-N 248.392 1.079 0 50 BDAA CC1(C)c2cc(O)ccc2O[C@H]1N1CCOCC1 19864996 ACPKVLPHIUATOO-CYBMUJFWSA-N 249.310 1.721 0 50 BDAA O=C(NCc1ccon1)[C@@H](O)C1CCCCC1 206272091 PBJMDMKNBVJFQM-NSHDSACASA-N 238.287 1.232 0 50 BDAA C[C@H]1CN(Cc2ccccc2)C[C@@H](C(=O)O)O1 215686311 ZLRZZFSVXLJZFW-JQWIXIFHSA-N 235.283 1.361 0 50 BDAA CN1CCCC(C)(C)[C@H]1CNc1cnccn1 408515136 FQQDKVOVTHJTCM-LLVKDONJSA-N 234.347 2.009 0 50 BDAA N[C@H](Cc1cc(F)c(F)c(F)c1)C(=O)O 2585943 SFKCVRLOYOHGFK-SSDOTTSWSA-N 219.162 1.058 0 50 BDAA in-vitro Nc1c(Br)cnn1CC(F)F 1857529921 KRECNNVVOVULNS-UHFFFAOYSA-N 226.024 1.493 0 50 BDAA Cc1cc(C(=O)O)cc2sc(N)nc12 20154857 QZAZXZDEIZXWJL-UHFFFAOYSA-N 208.242 1.885 0 50 BDAA in-vitro CCC[C@H](C)NCc1cn(CCO)nc1C 1615548445 DVUZBLSXRQORLP-JTQLQIEISA-N 225.336 1.462 0 50 BDAA COc1ccccc1CN1CCC(O)CC1 5527585 VTBZJWZTRUMBMF-UHFFFAOYSA-N 221.300 1.652 0 50 BDAA CN(C)CCCOc1ccccc1CN 11884329 CWYPVGNYPWEJLK-UHFFFAOYSA-N 208.305 1.476 0 50 BDAA in-vitro Cc1cccc(C(=O)N2CCC(=O)CC2)c1 19477543 GDXICIFDUKYJLD-UHFFFAOYSA-N 217.268 1.800 0 50 BDAA in-vitro CC(C)(C)OC(=O)N[C@H]1CCC[C@H](O)C1 22015940 IUKYKMHCKDLTJC-IUCAKERBSA-N 215.293 1.815 0 50 BDAA in-vitro O[C@H]1COC[C@@H]1Nc1ccc(C(F)(F)F)cn1 323126064 NPTBCGHZADIAQM-YUMQZZPRSA-N 248.204 1.272 0 50 BDAA CC1(C(=O)NCc2ccccc2F)CNC1 335022660 GIQPDGUYRBUUFN-UHFFFAOYSA-N 222.263 1.051 0 50 BDAA CCOC(=O)[C@@H](C)SC(=S)OCC 113365532 GZRNLTZJAIIDLJ-ZCFIWIBFSA-N 222.331 1.993 0 50 BDAA O=C(NC1CC1)c1cc(C2CCOCC2)[nH]n1 2325771040 YNCNYDIQIDUNHR-UHFFFAOYSA-N 235.287 1.196 0 50 BDAA c1ccc2c(c1)nnn2CN1CCCCC1 40764 MPBMIGLZRPKNKA-UHFFFAOYSA-N 216.288 1.875 0 50 BDAA COc1ccc(CNC(=O)c2cnccn2)cc1 418341 TZDWOSAKHWDELS-UHFFFAOYSA-N 243.266 1.415 0 50 BDAA Cc1ccc(C(=O)N[C@@H](C(=O)O)C(C)C)cc1 468334 VHARFVDRHZIASX-LLVKDONJSA-N 235.283 1.834 0 50 BDAA CC(=O)O[C@@H]1CCCC[C@H]1OC(C)=O 1555616 NSTPWRQTPXJRSP-NXEZZACHSA-N 200.234 1.424 0 50 BDAA CC(C)NC[C@@H](O)COCc1ccccc1 2451065 IMHNLBMRIAQKAX-CYBMUJFWSA-N 223.316 1.562 0 50 BDAA CNCc1nnc2n1-c1ccccc1CC2 2356159993 YJFIGUDHWDZNAO-UHFFFAOYSA-N 214.272 1.085 0 50 BDAA Cc1c(C(N)=O)oc2c1[C@H](O)CC(C)(C)C2 4084519 HZKVXNACNYLIFG-SSDOTTSWSA-N 223.272 1.693 0 50 BDAA NCCc1c(O)n[nH]c1-c1cccc(Cl)c1 4235056 RRRIOKRJWOOFTH-UHFFFAOYSA-N 237.690 1.937 0 50 BDAA O=c1c(CO)c[nH]c2ccc(Cl)cc12 6025560 NBUZPVCDRWCPSH-UHFFFAOYSA-N 209.632 1.674 0 50 BDAA Cc1nn(C)c2c1[C@@H](c1ccccn1)CC(=O)N2 65462027 FRXVHBIONNRPBP-SECBINFHSA-N 242.282 1.598 0 50 BDAA CC(C)(C)OC(=O)N[C@H]1CCC[C@@H]1N 35569317 PAXDIBGWURAVIH-YUMQZZPRSA-N 200.282 1.391 0 50 BDAA CCCNC(=O)Cn1c(C)nc2ccccc21 32497908 AJIOFSPEIMKHRW-UHFFFAOYSA-N 231.299 1.871 0 50 BDAA O=[N+]([O-])C1=CNC=CN1Cc1ccccc1 214471198 RLTXXMDUCPENNW-UHFFFAOYSA-N 217.228 1.639 0 50 BDAA Cc1cc(-c2nnn([C@H]3CCOC3)n2)ccc1F 285429924 ZVECDAQPTYLLTH-JTQLQIEISA-N 248.261 1.749 0 50 BDAA Brc1cc(Br)[nH]n1 34129841 UQFIWKBFQXGMJD-UHFFFAOYSA-N 225.871 1.935 0 50 BDAA in-vitro CN1CC(=O)c2[nH]c3ccccc3c2C1 44126171 NRLJLBHQRSDQKI-UHFFFAOYSA-N 200.241 1.796 0 50 BDAA COC(=O)c1cccc(CSc2cnn[nH]2)c1 177361980 YTNOAJIWVSOHJF-UHFFFAOYSA-N 249.295 1.884 0 50 BDAA Cn1ccnc1-c1ccc(S(C)(=O)=O)cc1 96180664 TYSPTAZMYSIKMC-UHFFFAOYSA-N 236.296 1.491 0 50 BDAA CC(=O)Nc1cccc2c1[n+](=O)c(C)c(C)n2O 334157353 KREFWJLBUCPQNF-UHFFFAOYSA-O 248.262 1.368 0 50 BDAA Cc1nc(C)c(C)c(N(C)CCn2cccn2)n1 91593327 GQEZHNHNEMXPSF-UHFFFAOYSA-N 245.330 1.735 0 50 BDAA CC[C@@H](NC(=O)c1ncccc1C)[C@H]1C[C@H](O)C1 244795101 QZMUHJJTVWUAAT-IJLUTSLNSA-N 248.326 1.669 0 50 BDAA C[C@@H]1CC(=O)c2c(nc3c(cnn3C)c2N)C1 616590536 IJWFLHVOBVABCS-LURJTMIESA-N 230.271 1.316 0 50 BDAA O[C@@H]1CCC[C@H](n2ccnc2-c2cncnc2)C1 1940195323 LRXGEEOOKJYDNI-NWDGAFQWSA-N 244.298 1.816 0 50 BDAA c1ccc(CN2CCn3nncc3C2)cc1 572056269 QVVAGHLYGKZDLG-UHFFFAOYSA-N 214.272 1.294 0 50 BDAA C[C@H]1CCC(=O)C[C@H]1n1ccccc1=O 725359914 HNSFQEBGDOBWLG-GXSJLCMTSA-N 205.257 1.779 0 50 BDAA CNC(=O)[C@@H](c1ccc(C)cc1)N(C)C 823813496 KXEOZQJHSVQDQE-LLVKDONJSA-N 206.289 1.344 0 50 BDAA Cc1nc2cc(CN[C@H]3CCOC3)ccc2n1C 584898746 WUJVFEIQBGHDKW-LBPRGKRZSA-N 245.326 1.760 0 50 BDAA C=CC(=O)N1CCO[C@@H](c2nc(C)cs2)C1 863971375 QWULOBAUQDHGEL-SECBINFHSA-N 238.312 1.537 0 50 BDAA Cc1cc2c[nH]nc2cc1[C@@H]1CNC[C@H](N)C1 757212165 MFRPPDOBECEYQN-GXSJLCMTSA-N 230.315 1.276 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H](C(=O)O)C12CCC2 1875381233 ODKHECCIGLAXPM-MRVPVSSYSA-N 241.287 1.861 0 50 BDAA Cc1nsc(C)c1CN(CC(N)=O)C(C)C 408518947 MIPRJCKPHMRKEQ-UHFFFAOYSA-N 241.360 1.456 0 50 BDAA CSCCN(C)C(=O)[C@H](N)c1ccccc1 166588332 PRGYACWGTACGAC-LLVKDONJSA-N 238.356 1.508 0 50 BDAA CC1(C)CCC[C@H]1NCc1nccc(N)n1 191844993 XGAFJGILUXAXQP-SECBINFHSA-N 220.320 1.727 0 50 BDAA CCOc1cc(-n2cccn2)ccc1C(=N)N 585138691 HWKGJGIDUZECBF-UHFFFAOYSA-N 230.271 1.555 0 50 BDAA CC(C)(C)Nc1nnc(-c2cnsn2)o1 901407104 BWSGXZOMEPOELN-UHFFFAOYSA-N 225.277 1.799 0 50 BDAA O=C(O)[C@@H](O)c1ccc(Br)cc1 57129 BHZBRPQOYFDTAB-ZETCQYMHSA-N 231.045 1.567 0 50 BDAA in-vitro O=C(O)[C@@H]1CCC(=O)N1Cc1cccs1 395909 YNWVGKGWWOCMFN-QMMMGPOBSA-N 225.269 1.324 0 50 BDAA in-vitro CN(C)C1(CNC(=O)CCc2ccncc2)CC1 416298118 BWSMERZVEUEBGD-UHFFFAOYSA-N 247.342 1.225 0 50 BDAA O=c1nc(N2CCOCC2)oc2ccccc12 34349892 MEBPQBQIDNSFGQ-UHFFFAOYSA-N 232.239 1.025 0 50 BDAA CC(C)=C(C(=O)O)C(=O)OC(C)(C)C 1772575813 FYONFFLSWYSZLH-UHFFFAOYSA-N 200.234 1.749 0 50 BDAA CC(=O)Nc1cnc(C(=O)O)c(Cl)c1 169726162 SCDGQHNXRXKORJ-UHFFFAOYSA-N 214.608 1.392 0 50 BDAA CCC1CCN(c2ccc(C(N)=O)nn2)CC1 266711394 JJNYCCIPPBXRNH-UHFFFAOYSA-N 234.303 1.202 0 50 BDAA C[C@H](CN)N1CCN(c2ccccc2)CC1 19392263 RVMULKARZNWVBY-GFCCVEGCSA-N 219.332 1.156 0 50 BDAA in-vitro Oc1cccc([C@H](O)CNCc2ccncc2)c1 19797543 OPAWZAUQYPUFQR-CQSZACIVSA-N 244.294 1.610 0 50 BDAA C=CC(=O)N[C@H]1CCCN(c2ccc(C)nn2)C1 848978888 ADAFQEDQHDLSKG-NSHDSACASA-N 246.314 1.056 0 50 BDAA Cc1cc(NCc2c(C)n[nH]c2C)ncn1 301235941 LXCZFCCJHZXQSH-UHFFFAOYSA-N 217.276 1.737 0 50 BDAA C[C@@H]1C[C@H](CO)CN(c2ccc(F)cn2)C1 335569096 PSEBQGYUDBMLSQ-ZJUUUORDSA-N 224.279 1.675 0 50 BDAA CS(=O)(=O)N1CCC2(CCCCCC2)C1 363646682 NFTUHWNLZJHPNI-UHFFFAOYSA-N 231.361 1.992 0 50 BDAA O[C@H]1CNC[C@H]1Cc1ccnc2ccccc12 714644026 FLVDWSAMZLMLDI-RISCZKNCSA-N 228.295 1.358 0 50 BDAA CCC(=O)NCc1ccc(OC)c(OC)c1 391671 NVKFZFFKSDIGSY-UHFFFAOYSA-N 223.272 1.730 0 50 BDAA CC(=O)c1c(O)c2ccccc2oc1=O 2471058 UTZHUXAPJIBIBQ-UHFFFAOYSA-N 204.181 1.701 0 50 BDAA biogenic COc1cc(OC)c2cc(C(=O)O)n(C)c2c1 3881742 BEBFQDDKTUAVDH-UHFFFAOYSA-N 235.239 1.894 0 50 BDAA biogenic COc1ccccc1/C=C/C(=O)N(C)CCCO 252508842 XVPHGEMDJCDOGE-CMDGGOBGSA-N 249.310 1.549 0 50 BDAA COCCCOc1ccnc(CO)c1C 38917182 OLBSXXZEMRBFIG-UHFFFAOYSA-N 211.261 1.298 0 50 BDAA C[C@H]1CSCCN1C(=O)CC(F)(F)F 172509095 XYWIUGUGGDYRDJ-LURJTMIESA-N 227.251 1.903 0 50 BDAA CC1(C)C[C@@H](NC(=O)c2ccsn2)CCO1 328600502 XWPIZUPEEGFJET-QMMMGPOBSA-N 240.328 1.831 0 50 BDAA C[C@H](C(=O)O)C(=O)N[C@H]1CC[C@H](C)CC1 253235744 MWCHSSUSTVKSRA-CIUDSAMLSA-N 213.277 1.402 0 50 BDAA CCCN(CCC)c1nnc(N)s1 39334042 YLWSJFFPTIJNRS-UHFFFAOYSA-N 200.311 1.747 0 50 BDAA CC(=O)N1CCc2[nH]nc(-c3ccccc3)c2C1 38436522 WNYFMHRAUVOFIL-UHFFFAOYSA-N 241.294 1.981 0 50 BDAA COc1ccc(OCC2(C(=O)O)COC2)cc1 71654964 YRQZPKQTHSVGGN-UHFFFAOYSA-N 238.239 1.175 0 50 BDAA Cc1csc([C@@H](C)NC(=O)c2cnn[nH]2)n1 82397583 PPTNUILNJMZXFR-ZCFIWIBFSA-N 237.288 1.061 0 50 BDAA Cc1ccc2c(c1)O[C@@H](C)C(=O)N2CC(=O)O 45796196 WEJIZGLLPNLQKQ-QMMMGPOBSA-N 235.239 1.194 0 50 BDAA CCc1nnc(NC(=O)[C@H](C)[C@@H](C)N)s1 191988637 QCTPEXURVHLNSM-PHDIDXHHSA-N 228.321 1.022 0 50 BDAA CCOC(=O)[C@@H]1NCCc2cc(F)ccc21 95080519 HLLFYIWOQBKPIX-LLVKDONJSA-N 223.247 1.576 0 50 BDAA CNC(=O)[C@@H](C)CNc1nc(C)nc(C)c1C 91847270 MKTIXKOVCKUYME-ZETCQYMHSA-N 236.319 1.196 0 50 BDAA O[C@H]1C[C@H]2[C@@H]3C[C@@H](O)[C@@]45[C@H]6C=C[C@H]7[C@H]6[C@@H]([C@H]2[C@]174)[C@@H]35 247735078 KCTVTMCORKVROT-OPDQXKJOSA-N 242.318 1.042 0 50 BDAA C[C@@H]1C[C@@H](C)CN(C(=O)[C@H]2CCCO2)C1 243891953 RQJBEMUSHWFMQC-GMTAPVOTSA-N 211.305 1.670 0 50 BDAA O=C(O)c1ccc(-c2cccc3c2OCC3)nn1 534581162 FBPDQVINQKUQJC-UHFFFAOYSA-N 242.234 1.777 0 50 BDAA Cc1n[nH]c(C)c1-c1ncccc1C(=O)N(C)C 534630507 OGCRJCVFWBGLPC-UHFFFAOYSA-N 244.298 1.790 0 50 BDAA CC1(C)CC(=O)NCCN1Cc1ccco1 585135841 FOSDSSQRQWPPBK-UHFFFAOYSA-N 222.288 1.380 0 50 BDAA Cc1n[nH]cc1CN(C)Cc1nc(C)c(C)n1C 584893432 BHHXPDPYXWHEKY-UHFFFAOYSA-N 247.346 1.700 0 50 BDAA OC1(c2ccccn2)CCN([C@H]2CCOC2)CC1 670473120 MKVPNVZMEDUACL-LBPRGKRZSA-N 248.326 1.154 0 50 BDAA O=C([C@@H]1CCOC1)N1CCOc2ccccc2C1 66921291 XCHURGWXEGKXNN-GFCCVEGCSA-N 247.294 1.444 0 50 BDAA Cc1ccncc1NC(=O)[C@@H]1[C@@H]2CCOC[C@H]21 1875276006 BVCZSYQDXKWXKB-CKYFFXLPSA-N 232.283 1.611 0 50 BDAA COC(=O)/C=C/CNC(=O)c1ncc(C)cc1C 1875273050 ZNUOQBATENDFLJ-SNAWJCMRSA-N 248.282 1.157 0 50 BDAA CN(C(=O)N1C[C@@H]2CCN[C@@H]2C1)C1CCCC1 1875324429 YKRIBHSTQIKUEZ-CMPLNLGQSA-N 237.347 1.275 0 50 BDAA CCc1ccc(OCC(=O)O)c(OC)c1 165557318 NHRKHTIKMJHHFY-UHFFFAOYSA-N 210.229 1.721 0 50 BDAA C=CC(=O)NC1CC2(C1)CC1(CC(C(=O)O)C1)C2 1776004975 VFWUMDLYLHUDJD-UHFFFAOYSA-N 249.310 1.712 0 50 BDAA C=CC(=O)NCc1ccc(C(C)(C)C)nc1O 1776004105 GHBOXJOCUBYVNE-UHFFFAOYSA-N 234.299 1.887 0 50 BDAA Cc1cc(Br)c(=O)[nH]c1C 49584980 STAHIKKWPLWAEU-UHFFFAOYSA-N 202.051 1.754 0 50 BDAA in-vitro N=C(N)N1CCCN(Cc2ccccc2)CC1 81947185 MEJIWJKUZRWOQX-UHFFFAOYSA-N 232.331 1.088 0 50 BDAA in-vitro Oc1nc(SCc2ccno2)nc2n[nH]cc12 642117147 JVCJKOUNQYJLDB-UHFFFAOYSA-N 249.255 1.339 0 50 BDAA C[C@@H](NCc1nc(N(C)C)no1)c1ccccn1 191179338 IVMBZOJICLVPBK-SECBINFHSA-N 247.302 1.381 0 50 BDAA C[C@@H]1CC[C@H](CNC(=O)C(F)(F)F)NC1 307470749 QOPYNRISQDNKJL-RNFRBKRXSA-N 224.226 1.053 0 50 BDAA C[C@H]1CCN(C(=O)OC(C)(C)C)[C@H]1CO 116590562 FPUBEXOAVGKKCY-IUCAKERBSA-N 215.293 1.624 0 50 BDAA in-vitro CC(=O)Oc1ccc2nc(C)oc(=O)c2c1 5943300 REJOQABLRLYDRT-UHFFFAOYSA-N 219.196 1.422 0 50 BDAA in-vitro CCn1c(=O)n(CC)c2cc(N)c(C)cc21 19092657 TURFSTYEMSSDCV-UHFFFAOYSA-N 219.288 1.733 0 50 BDAA in-vitro CN(CC1CC1)c1ncnc2[nH]ccc12 263755118 HCTDANCPVALNNT-UHFFFAOYSA-N 202.261 1.804 0 50 BDAA CCn1cc([C@H](C)NC(=O)N2CC3(CC3)C2)cn1 1615588412 PJBBVRMBPXMYOC-JTQLQIEISA-N 248.330 1.769 0 50 BDAA CCOC(=O)c1cnc2c(cnn2C)c1Cl 5673145 ILWRYGALHSASQT-UHFFFAOYSA-N 239.662 1.798 0 50 BDAA O=C1C[C@@H](N2CCCC2)C(=O)N1c1ccccc1 12416615 CLPRMDNZBYQVNF-GFCCVEGCSA-N 244.294 1.414 0 50 BDAA c1cn(CC2CCOCC2)c(-c2cnc[nH]2)n1 1875249693 QKBPCOJMGLGMGL-UHFFFAOYSA-N 232.287 1.700 0 50 BDAA COC(=O)c1cccc2n[nH]c(C(=O)O)c12 2507145 CKVJKVLASYGMJX-UHFFFAOYSA-N 220.184 1.048 0 50 BDAA in-vitro C[C@H]1CCN(c2ncccc2F)[C@@H]1CO 227165935 ZFLLKEIIFIWHMI-WCBMZHEXSA-N 210.252 1.428 0 50 BDAA C[C@@H](CN(C)Cc1ccccn1)N1CCOCC1 65371163 VLPVOSUGLKLIMK-ZDUSSCGKSA-N 249.358 1.234 0 50 BDAA Cc1nc(C2CCN([C@H]3CCOC3)CC2)n[nH]1 825261531 DGPIOPVEWPSSPN-NSHDSACASA-N 236.319 1.081 0 50 BDAA O=C(CCc1ccc2c(n1)NCCC2)N1CCC1 2325805174 WGVLUKOQVGDVRF-UHFFFAOYSA-N 245.326 1.605 0 50 BDAA CC(=O)c1ccc2[nH]cc(CCN)c2c1 870 RAUGYAOLAMRLLZ-UHFFFAOYSA-N 202.257 1.872 0 50 BDAA in-man COC(=O)CNC(=O)c1ccc(Cl)cc1 29636 DMKJJRYYEGTEFE-UHFFFAOYSA-N 227.647 1.243 0 50 BDAA biogenic,in-vitro C[C@@H](NC(=O)N1CCOCC1)c1ccccc1 30254 LOCMOQCXCXZQGI-LLVKDONJSA-N 234.299 1.789 0 50 BDAA CNC(=O)c1cc2cc(Cl)ccc2oc1=O 180536 YARJTILKQZQVQX-UHFFFAOYSA-N 237.642 1.806 0 50 BDAA O=C(Nc1ccc(F)cc1)c1nc[nH]c1C(=O)O 280606 VRQZJKLTBLHHHP-UHFFFAOYSA-N 249.201 1.499 0 50 BDAA COc1ccc([C@H](C(N)=O)N2CCCCC2)cc1 1725835 SEOIQQZRZTXYIL-CYBMUJFWSA-N 248.326 1.708 0 50 BDAA CC(=O)CN1C2=NCCN2c2ccccc21 2941311 HKMCSICLDWUUMV-UHFFFAOYSA-N 215.256 1.272 0 50 BDAA COCCCNC(=O)COc1ccc(C)cc1 2950068 LDHSEFRLVUBKCP-UHFFFAOYSA-N 237.299 1.527 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)O 6882666 YGWZXQOYEBWUTH-RQJHMYQMSA-N 233.239 1.419 0 50 BDAA C[C@@H](C(=O)O)c1nnc(O)c2ccccc12 8677411 AACAKXDXYHEHDJ-ZCFIWIBFSA-N 218.212 1.524 0 50 BDAA Cc1cc(Cl)nc([C@@H](C)S(C)(=O)=O)n1 124367067 JJRHUGBHLANAGX-ZCFIWIBFSA-N 234.708 1.544 0 50 BDAA C[C@H]1CN(C(=O)/C=C/c2ccccc2F)CCN1 328596382 MBRLGHXUKIQROR-MLRMMBSGSA-N 248.301 1.659 0 50 BDAA c1ccc(-c2c[nH]nc2N2CCOCC2)nc1 2581962 CHHUMCGXXCUTDH-UHFFFAOYSA-N 230.271 1.308 0 50 BDAA CC(=O)Cn1ncc(Cl)c(Cl)c1=O 12351637 SANUBZIVOXVSHK-UHFFFAOYSA-N 221.043 1.139 0 50 BDAA CCCCOC(=O)CO[C@H]1CCCCO1 71773973 PGUKQPASYWYMGA-NSHDSACASA-N 216.277 1.873 0 50 BDAA O=C(C1=CCOCC1)N1C[C@H]2CC[C@H]1C2 334522522 ODCZSLIPBKLFRH-ONGXEEELSA-N 207.273 1.344 0 50 BDAA NC(=O)CN1CCCC[C@H]1c1cccc(F)c1 72168286 XAJYBPWNHSQECY-LBPRGKRZSA-N 236.290 1.838 0 50 BDAA COc1cc(C(=O)O)cc(C(=O)N2CC[C@H]2C)c1 426494685 UWXBPZAMQAHSSZ-MRVPVSSYSA-N 249.266 1.628 0 50 BDAA CC(C)(C)OC(=O)N1CC(=C[N+](=O)[O-])C1 95627026 FAUILBAEDWZEMG-UHFFFAOYSA-N 214.221 1.398 0 50 BDAA O[C@H]1CC[C@@H](c2nc([C@H]3CCOC3)n[nH]2)CC1 244723980 MLFWNNHVMHKSKR-LPEHRKFASA-N 237.303 1.327 0 50 BDAA CCN1CCC[C@@H]1CN(C)Cc1ncc(C)[nH]1 628167979 HDFZIDMZJDWHOF-GFCCVEGCSA-N 236.363 1.634 0 50 BDAA CC(C)[C@H]1C[C@@H]1C(=O)N1[C@@H](C)CC[C@H]1C(=O)O 1588842281 XOOWGEWHKTVXPH-VLEAKVRGSA-N 239.315 1.743 0 50 BDAA CCOC(=O)N1CCC([C@H](F)C(=O)O)CC1 685951613 WKXSJMVWMCYSHY-QMMMGPOBSA-N 233.239 1.278 0 50 BDAA CCc1nc(NCc2ccc(OC)cc2)n[nH]1 888095214 MUKZQPBYRCGKRE-UHFFFAOYSA-N 232.287 1.988 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2CNCC[C@H]21 57219109 WWQRKRDWYBRFAA-RKDXNWHRSA-N 212.293 1.215 0 50 BDAA in-vitro CC1(C)CN(Cc2ccccc2)C[C@H](CO)O1 91692670 RKNCXMQRTZZKDM-CYBMUJFWSA-N 235.327 1.658 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CC2(CC[C@H]2O)C1 95617048 FSGQXNPPVVOQHQ-MRVPVSSYSA-N 213.277 1.378 0 50 BDAA in-vitro CC(C)SCCNC(=O)NCc1cc[nH]n1 575238844 XKMLPLJUKFCNBA-UHFFFAOYSA-N 242.348 1.351 0 50 BDAA C[C@H]1CO[C@@H](c2ccc3c(c2)OCO3)O1 1598934 HXNSADTWQWLFCB-WRWORJQWSA-N 208.213 1.849 0 50 BDAA in-vitro CCOC(=O)[C@@H]1CN(Cc2ccccc2)CC1=O 1710603 XLKXIFXOWMGWNT-GFCCVEGCSA-N 247.294 1.251 0 50 BDAA in-vitro CNCc1cnn(-c2ccccc2C)c1 19088464 NYSWMNMPUQMRJS-UHFFFAOYSA-N 201.273 1.900 0 50 BDAA in-vitro Cc1ccccc1[C@@H]1CCN(CCN)C1 23093519 NJVXTICIQNKNSS-GFCCVEGCSA-N 204.317 1.743 0 50 BDAA in-vitro CN(C)[C@H]1C[C@H](NC(=O)c2cccn2C)C1(C)C 585129883 APTSWXIKAXDCJX-RYUDHWBXSA-N 249.358 1.484 0 50 BDAA CC[C@H](NS(C)(=O)=O)c1ccccc1 14219598 KSGMQXRDQWXTMW-JTQLQIEISA-N 213.302 1.687 0 50 BDAA CS(=O)(=O)c1cc(C=O)ccc1F 16158663 FDMWHGMGGVHVLM-UHFFFAOYSA-N 202.206 1.042 0 50 BDAA C[C@H](NC(=O)[C@@H]1[C@H]2CCCC[C@H]21)c1nc[nH]n1 246579249 TYPLRCYAMFNYEB-AXTSPUMRSA-N 234.303 1.418 0 50 BDAA C[C@@H](O)CNC(=O)c1ccc(F)c(F)c1 32013040 AXSHANRGIKUWJU-ZCFIWIBFSA-N 215.199 1.075 0 50 BDAA in-vitro COC[C@H](C)NCc1cc(OC)cc(OC)c1 263813 VIZVBQKOOJYGKL-JTQLQIEISA-N 239.315 1.828 0 50 BDAA O=c1[nH]c2ccc(Br)cc2o1 374836 DDNKJFBQMQOIKI-UHFFFAOYSA-N 214.018 1.884 0 50 BDAA in-vitro O=C(O)C1CCN(C(=O)c2cccnc2)CC1 540757 QLIKYTOUENHOPC-UHFFFAOYSA-N 234.255 1.018 0 50 BDAA O=C(O)C[C@@H](O)C(Cl)(Cl)Cl 1230353 PNRIZWCHOZUISE-UWTATZPHSA-N 207.440 1.192 0 50 BDAA O=C(c1ccccc1)N1C[C@@H]2COC[C@H]2C1 2002433 ZSYULWHBPBAOKV-VXGBXAGGSA-N 217.268 1.405 0 50 BDAA in-man COc1ccc(Oc2nonc2N)cc1 2565621 NWBQGVQQVXAJBM-UHFFFAOYSA-N 207.189 1.453 0 50 BDAA CC[C@H](C)NC(=O)C(=O)Nc1ccccc1C 2812088 NVUHHJGXCOQLGE-JTQLQIEISA-N 234.299 1.848 0 50 BDAA CCOc1c(CNc2nn[nH]n2)cccc1OC 6661242 IQHLWKHXICUCIE-UHFFFAOYSA-N 249.274 1.219 0 50 BDAA O=C(O)c1cc(-c2ccc3c(c2)OCCO3)[nH]n1 6849523 ORKDEZMAVOKLOJ-UHFFFAOYSA-N 246.222 1.546 0 50 BDAA COC(=O)[C@@H]1C(=O)CC(=O)C[C@H]1c1ccco1 100319605 ULMYPZXHFOQNNK-KWQFWETISA-N 236.223 1.084 0 50 BDAA Cc1ccc(-c2nc3[nH]c(C)cc(=O)n3n2)cc1 100998998 NDDZDTRZINKGGW-UHFFFAOYSA-N 240.266 1.701 0 50 BDAA CCOc1ccc(N[C@H]2CC(=O)N(C)C2=O)cc1 101129152 FSNBQIMPVZIAPW-NSHDSACASA-N 248.282 1.255 0 50 BDAA O=C1CCC(=O)C23[C@H]4C=C[C@H]5C4C4[C@@H](C=C[C@H]42)C153 104289153 GFCLHTDKTCUYIF-OLVAOUQPSA-N 238.286 1.769 0 50 BDAA c1cc(N2CCNCC2)c2cnccc2c1 26896014 SLTPPQIDSQSJIC-UHFFFAOYSA-N 213.284 1.644 0 50 BDAA in-vitro CC(C)(C)OC(=O)NCC1CCOCC1 39093867 SYZGVSQZONQUDV-UHFFFAOYSA-N 215.293 1.938 0 50 BDAA CCOC(=O)Cc1nc(-c2ccccc2O)n[nH]1 32501666 WDSBUGOUUCSOOM-UHFFFAOYSA-N 247.254 1.283 0 50 BDAA C[C@@H]1[C@H](C(=O)N(C)c2cccnc2)C1(F)F 334183933 CTACEXHZZOPPNH-VXNVDRBHSA-N 226.226 1.946 0 50 BDAA Cc1ccc(CN2CCC=C(F)C2)nn1 334836360 MZSPTQZXJSCPCI-UHFFFAOYSA-N 207.252 1.844 0 50 BDAA CC[C@H](O)CN1CCCC[C@@H](CCOC)C1 241409005 NDTVNWDDWNUDHF-STQMWFEESA-N 229.364 1.896 0 50 BDAA CSc1nc(=O)c(-c2ccccc2)n[nH]1 85902810 XHHHXWUBPUAMPZ-UHFFFAOYSA-N 219.269 1.554 0 50 BDAA CNNc1cccc(Br)c1 96026642 FWNWFCPAQBYDIO-UHFFFAOYSA-N 201.067 1.995 0 50 BDAA C=CC(=O)NCCc1noc2ccccc12 863970460 LRGSOSKKJRMRES-UHFFFAOYSA-N 216.240 1.673 0 50 BDAA C=CC(=O)NC[C@@H]1CC[C@]2(CO[C@H](C)C2)O1 952881377 LRPCNGRGUKAYTG-SCVCMEIPSA-N 225.288 1.015 0 50 BDAA O=C1NCC2(CCNCC2)[C@@H]1c1ccccc1 82297207 TWGUXHOVQQNFJG-GFCCVEGCSA-N 230.311 1.270 0 50 BDAA in-vitro COC(=O)c1cc(Cl)c(N)c2c1OCC2 166529670 VIKJMUYUUPEQNN-UHFFFAOYSA-N 227.647 1.644 0 50 BDAA O=C(N[C@@H]1CCCOC1)N1CCC=C(F)C1 274100434 JWOXUZFXCYDKLL-SNVBAGLBSA-N 228.267 1.434 0 50 BDAA COC(=O)CC1CN(C(=O)OC(C)(C)C)C1 40434480 OPTPWZDWKAOOPP-UHFFFAOYSA-N 229.276 1.416 0 50 BDAA in-vitro COc1cc(Cl)cc(N)c1C(=O)O 215084219 WQWKVENPPSCKFG-UHFFFAOYSA-N 201.609 1.629 0 50 BDAA Cn1ccnc1SCc1ncccn1 170610948 FVHCDMHYWZGFIB-UHFFFAOYSA-N 206.274 1.502 0 50 BDAA COc1cccc(C)c1CN1CC[C@H](C(N)=O)C1 583651331 LDMPCSHHKVPCGQ-NSHDSACASA-N 248.326 1.311 0 50 BDAA CC(C)(C)OC(=O)Nc1nccc(O)c1C=O 711943953 SAGXVGSXEVOWDO-UHFFFAOYSA-N 238.243 1.947 0 50 BDAA COC(=O)/C(C)=C/CNC(=O)[C@@H](C)C1CC1 927979436 FELTXHRUKUJCKG-ORZBULNSSA-N 225.288 1.268 0 50 BDAA COCC(=O)NC[C@H]1CC[C@@H]2CCC[C@@H]21 1857695638 RTEHGWPPCZOQHW-AXFHLTTASA-N 211.305 1.575 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2C[C@H](O)[C@H]1C2 101929409 PABFVGKPNHVSCG-HLTSFMKQSA-N 213.277 1.377 0 50 BDAA in-vitro CC1CC(CNC(=O)c2cncs2)C1 622241515 IWZBMBWMOGRAHQ-UHFFFAOYSA-N 210.302 1.919 0 50 BDAA CCC[C@H](OCC)C(=O)N1CCC[C@H]1C(=O)O 630173753 CDMUKNNIKBDUMX-UWVGGRQHSA-N 243.303 1.267 0 50 BDAA C[C@H](NC(=O)c1cccn1C)c1nccn1C 585113857 DQGJMNYIXVGVKZ-VIFPVBQESA-N 232.287 1.250 0 50 BDAA Cc1nnc2ccc(Br)cn12 32915229 SQJJGTRYJKBHNJ-UHFFFAOYSA-N 212.050 1.800 0 50 BDAA in-vitro C1CN(NC2C3CC4CC(C3)CC2C4)CCO1 19169089 MDFQPDQXYBIGRN-UHFFFAOYSA-N 236.359 1.648 0 50 BDAA CC(C)c1ccc(/C=C2/C(=O)N=C(N)N2C)cc1 19851384 JARZQRYGJAUKDE-WQLSENKSSA-N 243.310 1.938 0 50 BDAA C[C@@H]1C[C@@H]1C(=O)N[C@H]1CC[C@H](C(=O)O)C1 252206849 XHPYETVGMMJXTR-XGEHTFHBSA-N 211.261 1.012 0 50 BDAA Cc1cnn([C@@]2(C(=O)O)COC(C)(C)C2)c1 1875271521 GRFUGXVIXSQKPS-LLVKDONJSA-N 224.260 1.170 0 50 BDAA OCc1nc2c(cc1Br)OCCO2 1857783891 JEMMCIUHACUDAK-UHFFFAOYSA-N 246.060 1.108 0 50 BDAA C[C@@H]1CCc2nc(-c3cnn(C)c3)nc(O)c2C1 1776004057 MGKPRRDAMYIQIK-MRVPVSSYSA-N 244.298 1.708 0 50 BDAA C[C@H]1COC[C@@H](C)N1C(=O)[C@H]1CCC[C@@H](N)C1 262638492 QHPQFGRSHBFWIM-WHOHXGKFSA-N 240.347 1.140 0 50 BDAA Cn1ccnc1[C@H]1OCC[C@@H]1NCC1CC1 328628443 HGTDFHOGOJHOBL-QWRGUYRKSA-N 221.304 1.250 0 50 BDAA Cc1cn(C)nc1CN[C@H]1CCNC12CCC2 903769464 GQKHELRZBBCNNK-LBPRGKRZSA-N 234.347 1.103 0 50 BDAA O=C(NC1C[C@@H]2CCC[C@H]2C1)c1cc(F)n[nH]1 2325800037 IXJPCVDFXZHZBW-YUMQZZPRSA-N 237.278 1.857 0 50 BDAA Clc1ccc(N2CC[C@H]3CC[C@@H](C2)N3)nn1 26367 VKSKAVRZDTVYRL-BDAKNGLRSA-N 238.722 1.461 0 50 BDAA CC(=O)c1cccnc1C(=O)OC(C)C 156365 KTGMAKWQZOTIDD-UHFFFAOYSA-N 207.229 1.849 0 50 BDAA OC[C@H]1CCCN1Cc1cccc(F)c1 182787 COTCEDSHEHERBD-GFCCVEGCSA-N 209.264 1.782 0 50 BDAA COc1cccc(Oc2cc(F)nc(N)n2)c1 184211 YZSHEEVNRKQEJA-UHFFFAOYSA-N 235.218 1.999 0 50 BDAA CCc1nc2ccccc2n1CC(N)=O 337042 IFOCLWXFHBUXPK-UHFFFAOYSA-N 203.245 1.084 0 50 BDAA Cc1ccc(S(=O)(=O)n2cccn2)cc1 344351 XDFZXGSBGXAPLS-UHFFFAOYSA-N 222.269 1.429 0 50 BDAA N[C@H](C(=O)O)c1cccc(OC(F)(F)F)c1 2382116 JSRHISPHWIGFLQ-ZETCQYMHSA-N 235.161 1.670 0 50 BDAA CC(C)(CC(=O)O)CC(=O)NC1=NCCS1 6305545 FVDUNBNLTXCLHF-UHFFFAOYSA-N 244.316 1.096 0 50 BDAA Cc1nc(C)c(C)c(=NCc2c[nH]nc2C)[nH]1 359208957 DJQGHPVCYMSUJN-UHFFFAOYSA-N 231.303 1.467 0 50 BDAA c1cn(C[C@H]2CCCN(Cc3cnc[nH]3)C2)cn1 216546616 GQOIXIXHFLESDJ-LBPRGKRZSA-N 245.330 1.518 0 50 BDAA Cc1nc(N2[C@H]3CC[C@H]2COC3)c2cc[nH]c2n1 334119511 KBLHZBUEMRDJKA-UWVGGRQHSA-N 244.298 1.634 0 50 BDAA CC[C@@H](C)N1CCC(F)(F)[C@H](CO)C1 334696050 OYAXZSJBHQQUTB-BDAKNGLRSA-N 207.264 1.734 0 50 BDAA C[C@@]1(F)CCN(C(=O)c2ccsn2)C1 336197692 KZMOUYLFVCWVKO-SECBINFHSA-N 214.265 1.717 0 50 BDAA CSCc1c(C)[n+]([O-])c2ccccc2[n+]1[O-] 71773847 OKZFOCTVBXTQLM-UHFFFAOYSA-N 236.296 1.278 0 50 BDAA COC(=O)c1ccc(N)c(NC(C)C)c1 95217846 YDUILGMVXKCUEV-UHFFFAOYSA-N 208.261 1.876 0 50 BDAA Oc1cc(Br)cc2c1OCCNC2 238727301 KINNNUAEWIXSRM-UHFFFAOYSA-N 244.088 1.637 0 50 BDAA C[C@@H]1CCN(C(=O)c2n[nH]c3c2CCC3)C1 299704027 FWJOFNQEAJODPB-MRVPVSSYSA-N 219.288 1.380 0 50 BDAA CCc1noc(CN2C[C@@H](C)OC[C@H]2C)n1 241515719 OHKWCLHVBPXGBH-RKDXNWHRSA-N 225.292 1.241 0 50 BDAA O=C(CN1CCCCCC1)NCCCCCO 828747992 XWPBBKPOMCYUPQ-UHFFFAOYSA-N 242.363 1.141 0 50 BDAA CCC[C@@H](C)C(=O)Nc1ncc(C(=O)O)o1 725256333 FHFJTKVVUWSDEX-ZCFIWIBFSA-N 226.232 1.748 0 50 BDAA CCn1nc(-c2ccco2)nc1-c1nccn1C 823599544 CLEHHVAJZALEBX-UHFFFAOYSA-N 243.270 1.959 0 50 BDAA Cc1cc(CN(C)Cc2c(C)ccnc2N)no1 585136715 QFBKTMLUVZTVNZ-UHFFFAOYSA-N 246.314 1.901 0 50 BDAA Cc1ccc2n[nH]cc2c1[C@@H]1NC[C@@H](C)C[C@H]1N 757215737 XPEGUNPXVZGEBF-OLXJLDBKSA-N 244.342 1.869 0 50 BDAA Cc1cc2c[nH]nc2cc1[C@H]1CNC[C@@H](N)C1 757212166 MFRPPDOBECEYQN-KOLCDFICSA-N 230.315 1.276 0 50 BDAA O=C(NCC1CC1)c1ccccc1-c1nc[nH]n1 1875322563 WWHKDALDHGNMOW-UHFFFAOYSA-N 242.282 1.612 0 50 BDAA CCn1nc2c(c1C(N)=O)C[C@H](C)O[C@@H]2C 1875314074 GHJZFYZUZWHEND-NKWVEPMBSA-N 223.276 1.024 0 50 BDAA CCc1ccc(OCCN2CCNCC2)cc1 19620914 UCBSGUJHSACXLL-UHFFFAOYSA-N 234.343 1.533 0 50 BDAA CCOC(=O)CC1(NCc2ccccc2)COC1 45028300 UNDXXTHRTOJMJR-UHFFFAOYSA-N 249.310 1.498 0 50 BDAA in-vitro CS(=O)(=O)c1c[nH]cc1C(F)(F)F 1775955706 VDYXWVSRCUBETP-UHFFFAOYSA-N 213.180 1.437 0 50 BDAA COc1ccc(N)cc1N1CC(C)(C)C1=O 1775955083 OKSPQKZPVVQLQA-UHFFFAOYSA-N 220.272 1.650 0 50 BDAA Cc1cc(C)n(CC(=O)N2C[C@H]3CCC[C@@H]2C3)n1 1565511259 LYJCAHYUMTYKKZ-QWHCGFSZSA-N 247.342 1.901 0 50 BDAA CCC1(N)CN(C(=O)OC(C)(C)C)C1 84192307 JPYCVKPRVHXSNZ-UHFFFAOYSA-N 200.282 1.345 0 50 BDAA in-vitro CCCN1CCC(N2CCN(CC)CC2)CC1 19636231 DJOCWAYXOYSVMJ-UHFFFAOYSA-N 239.407 1.498 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@@]2(C[C@@H]2CO)C1 95742953 CJKAAFNTBCOVOE-BXKDBHETSA-N 227.304 1.626 0 50 BDAA in-vitro C[C@@H](N)[C@@H]1CCCN(c2ncnc3[nH]ccc23)C1 643010644 SOFYPVQQRKAPOX-NXEZZACHSA-N 245.330 1.522 0 50 BDAA COC(=O)Nc1ccc(OC)c(OC)c1 614250 JFDJVIMCVAXOLT-UHFFFAOYSA-N 211.217 1.882 0 50 BDAA c1ccc(-c2n[nH]c(-c3ccncc3)n2)nc1 173683 WOFXUCJTFGKKIF-UHFFFAOYSA-N 223.239 1.929 0 50 BDAA in-vitro OC[C@H]1CN(Cc2ccccc2)CC[C@@H]1F 101648761 VUSIMSUGLBODCD-OLZOCXBDSA-N 223.291 1.839 0 50 BDAA in-vitro C[C@H](O)C(C)(C)NC(=O)CC1CCOCC1 408078918 FYVDQBQNUWFXPR-VIFPVBQESA-N 229.320 1.079 0 50 BDAA CO[C@@H](C)c1nc(Cn2ccnn2)cs1 128035288 WPDAGWLHHBNFLX-ZETCQYMHSA-N 224.289 1.490 0 50 BDAA Cc1ccc(CN2CCC(=O)N3CCC[C@@H]23)nc1 1616033703 CCUWMSMDZUHZAJ-ZDUSSCGKSA-N 245.326 1.544 0 50 BDAA C[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1N 35571218 DUBXUUPBIKNFEA-YUMQZZPRSA-N 200.282 1.201 0 50 BDAA in-vitro CC[C@@]12C[C@H]1CN(Cc1cc(O)nc(C)n1)C2 1772810645 NMRGTQPQSLKBNC-GWCFXTLKSA-N 233.315 1.723 0 50 BDAA Nc1cc2ccc(S(=O)(=O)O)cc2cc1O 5785310 MVGYYGCFVPMJAQ-UHFFFAOYSA-N 239.252 1.374 0 50 BDAA CCC/C=C1/OC(=O)C2=C1CC[C@H](O)[C@H]2O 13380502 DQNGMIQSXNGHOA-UMEXKXKESA-N 224.256 1.039 0 50 BDAA biogenic,in-vitro CO[C@@H]1C[C@H](C(=O)O)N(C(=O)OC(C)(C)C)C1 19434964 COHIMMPWCAHSFN-HTQZYQBOSA-N 245.275 1.095 0 50 BDAA C[C@@H](c1ccccc1)N1C(=O)C(=O)C(C)(C)C1=O 725343364 UKNKEVVZJPNQQB-VIFPVBQESA-N 245.278 1.712 0 50 BDAA N[C@H](C(=O)O)C(C(F)(F)F)C(F)(F)F 8647912 KRNSHCKTGFAMPQ-SFOWXEAESA-N 225.088 1.139 0 50 BDAA in-vitro COc1ccc(Br)cc1C(N)=O 14784345 VWRKGVNZHGRWSV-UHFFFAOYSA-N 230.061 1.557 0 50 BDAA in-vitro Cc1nccc(NC[C@@H]2CC[C@H](O)C2)n1 235972438 LVMHQRYAULBBAJ-ZJUUUORDSA-N 207.277 1.358 0 50 BDAA COCc1nc(-c2ccc(O)c(C)c2)nn1C 2100537600 RGXJAABJVDACGP-UHFFFAOYSA-N 233.271 1.643 0 50 BDAA c1nc2cncc(N[C@H]3CC4CC3C4)n2n1 2325807171 GDRIYLHZZCFKLR-HACHORDNSA-N 215.260 1.335 0 50 BDAA CCN(CC)C(=O)COc1ccc(C=O)cc1 151072 HVIDYQCYIDTDFR-UHFFFAOYSA-N 235.283 1.746 0 50 BDAA Cc1nn([C@H](CC(=O)O)C(=O)O)c(C)c1Cl 281090 SOUXFVCTLIFDJV-ZCFIWIBFSA-N 246.650 1.254 0 50 BDAA N[C@H]1CC[C@](C(=O)O)(c2ccccc2)C1 759306 SYYBCABUNCJCPM-CMPLNLGQSA-N 205.257 1.520 0 50 BDAA CCCC[C@@]1(C(=O)OCC)CCOC1=O 4582536 HSKWKXQBYGPEEJ-NSHDSACASA-N 214.261 1.673 0 50 BDAA Nc1cc(=O)[nH]c(SCCc2ccccc2)n1 2888248 ATAJVRDXWLNJRT-UHFFFAOYSA-N 247.323 1.687 0 50 BDAA Clc1ccc(OCc2nnn[nH]2)cc1 4728044 LAEFYQOLGWVFTE-UHFFFAOYSA-N 210.624 1.432 0 50 BDAA in-vitro Cc1noc([C@H](C)NC(=O)C2CCC2)n1 349770710 OZVAHRISBYYJPB-LURJTMIESA-N 209.249 1.355 0 50 BDAA COC(=O)N[C@@H]1CCN(C(=O)c2ccccc2)C1 135041725 ZYPPELQRIGIFHB-LLVKDONJSA-N 248.282 1.257 0 50 BDAA CNCC(=O)N[C@H](C)c1ccc2c(c1)CCCC2 35018048 BYUUKMXAXDECEP-LLVKDONJSA-N 246.354 1.962 0 50 BDAA O[C@H](CNC1CCNCC1)c1ccccc1 38040844 NRYHIIHGRRHTMH-CYBMUJFWSA-N 220.316 1.062 0 50 BDAA Cn1nccc1-c1nnc(S)n1C1CC1 2537008 YGIOAZXLWSDATL-UHFFFAOYSA-N 221.289 1.302 0 50 BDAA CCCCO[C@H](C)n1cc(C)c(=O)[nH]c1=O 3901827 DPFIWTZRICNDSB-SECBINFHSA-N 226.276 1.180 0 50 BDAA CC(C)Sc1nc(N)c(N=O)c(O)n1 4085873 AWFFBWFXGUFVSM-UHFFFAOYSA-N 214.250 1.663 0 50 BDAA CCCN(Cc1ccc(O)cc1)C(=O)NC 4107145 DDOHTDXJMWXPME-UHFFFAOYSA-N 222.288 1.944 0 50 BDAA C[C@@H](O)c1ccn(CCOCC2CC2)n1 128706853 SSYDXTPCISGFQG-SECBINFHSA-N 210.277 1.363 0 50 BDAA O=C([C@H]1CC=CCC1)N1CCO[C@H](CF)C1 335212237 ASIPOLHBJKBJAI-WDEREUQCSA-N 227.279 1.540 0 50 BDAA C1C[C@]23CC[C@]45CO[C@@]6(CC2)CO[C@]1(CO4)[C@@]536 1501067477 VKXGAYYYEJFWKR-POQQGIQPSA-N 234.295 1.648 0 50 BDAA NS(=O)(=O)c1ccc(Cl)c(F)c1 36533121 DMKAKLSLWSJYKB-UHFFFAOYSA-N 209.629 1.127 0 50 BDAA C[C@@H](NC(=O)CCc1cnccn1)C(F)(F)F 288618367 OAMYFCHZUKRLAH-SSDOTTSWSA-N 247.220 1.476 0 50 BDAA C[C@H](NC(=O)C1CCC1)c1nnc2n1CCCC2 135376801 GBTGQALDKIQELU-VIFPVBQESA-N 248.330 1.592 0 50 BDAA Cc1noc(C)c1-c1ncc2ncn(C)c2n1 1242103978 LYVRSALMQGKMCV-UHFFFAOYSA-N 229.243 1.635 0 50 BDAA COc1cc(N2CCOCC2)ccc1O 96026998 UEDFDNYRGJZHSI-UHFFFAOYSA-N 209.245 1.237 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@H]2CCC[C@@H](N)[C@H]2C1 250588201 IKTNEZKFSOMQJI-GARJFASQSA-N 240.347 1.981 0 50 BDAA CC(C)NC(=O)c1ccnc(-c2cnn(C)c2)c1 534644720 ALUPQSKOXFKDDW-UHFFFAOYSA-N 244.298 1.620 0 50 BDAA NC1CCC(NC[C@@H]2CCCSC2)CC1 261530799 DDFFXELIGCMQLN-UNXYVOJBSA-N 228.405 1.989 0 50 BDAA CCOC(=O)c1sc([C@@H]2CCNC2)nc1C 396136563 ITNWCGKAZOTUSV-MRVPVSSYSA-N 240.328 1.705 0 50 BDAA O=Cc1cccnc1-c1ccc(C(=O)O)o1 725261025 GRBCYOYQZNUYJS-UHFFFAOYSA-N 217.180 1.852 0 50 BDAA CCOCC(C)(C)n1cnc2cccnc2c1=O 584889108 KUZUQFKWXYVFSE-UHFFFAOYSA-N 247.298 1.563 0 50 BDAA C[C@@H](N)CN(C)Cc1ccc2c(c1)CNCC2 863567463 FHFQMLWSOHAKPT-LLVKDONJSA-N 233.359 1.111 0 50 BDAA Cc1ccncc1NC(=O)[C@@]12COC[C@@H]1C2 1875331058 NPRKUXNEWGOICC-CABZTGNLSA-N 218.256 1.365 0 50 BDAA CC(C)(C)C[C@@H](N)[C@@]1(O)CCSC1 958528962 ZYEHJDCDVYNDMT-PSASIEDQSA-N 203.351 1.618 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@@]2(C[C@H](O)CO2)C1 95743020 QMWZANYLPBQFME-JOYOIKCWSA-N 243.303 1.147 0 50 BDAA in-vitro O=C(CC1OCCO1)Nc1ccc2cc[nH]c2c1 1321088789 PFSXKXXBTOQWDL-UHFFFAOYSA-N 246.266 1.869 0 50 BDAA CCN1C[C@H](COc2ccccc2)OC1=O 71773773 HRZOYBZKKZKDNY-LLVKDONJSA-N 221.256 1.906 0 50 BDAA CNC(=O)c1cc(Cl)cc(F)c1N 306948627 UFPYPLRWSIVCIG-UHFFFAOYSA-N 202.616 1.421 0 50 BDAA CCSc1nc(Br)n[nH]1 42383977 LDCYJBHMHVANSU-UHFFFAOYSA-N 208.084 1.679 0 50 BDAA in-vitro COCC[C@H](C)N[C@@H]1CCCC[C@@H]1C(N)=O 195566509 PAQIWKVEZIUIDW-GARJFASQSA-N 228.336 1.045 0 50 BDAA CCCn1nc(C)c(NC(=O)[C@@H]2C=CCN2)c1C 1529158445 CXFUXRBBOPGZKZ-NSHDSACASA-N 248.330 1.376 0 50 BDAA COC(=O)[C@@H](NC(=O)c1ccccc1)C(C)C 50296 ORTKTVHSBAJGTR-NSHDSACASA-N 235.283 1.614 0 50 BDAA O=C(O)c1ccc(-c2ncccn2)cc1 1436126 WNDAEOTYLPWXPN-UHFFFAOYSA-N 200.197 1.842 0 50 BDAA in-vitro OC1(CNCc2cccc(F)c2)CCOCC1 112717053 YWLYJEONRYAUNP-UHFFFAOYSA-N 239.290 1.457 0 50 BDAA CC1(C)Cc2ccccc2C(NCC(=O)O)=N1 4008754 RHVLVOXVZFRCAX-UHFFFAOYSA-N 232.283 1.442 0 50 BDAA biogenic,in-vitro COC(=O)c1c(C)nc(SC)nc1C 238322567 HERIEZFHCOZDSO-UHFFFAOYSA-N 212.274 1.602 0 50 BDAA CC1(S(=O)(=O)N2CCC[C@@H]2CF)CC1 336291605 SWPFDXHBTXCUKI-MRVPVSSYSA-N 221.297 1.303 0 50 BDAA NC(=O)c1cc(Br)cs1 19094402 WPIFYCRDSOUHLT-UHFFFAOYSA-N 206.064 1.610 0 50 BDAA in-vitro O=Cc1ccc(C(=O)N2CCCC2)cc1 22112757 XTXKPVXZEDERLE-UHFFFAOYSA-N 203.241 1.735 0 50 BDAA in-vitro COC(=O)c1nc(-c2cccs2)oc1NN 1772717768 WRRKGBODFBHKKO-UHFFFAOYSA-N 239.256 1.475 0 50 BDAA CN(CCC(=O)O)C(=O)[C@H]1C[C@H]1c1cccnc1 156001942 JOQRZQJSDFDNNR-QWRGUYRKSA-N 248.282 1.118 0 50 BDAA O=C(O)c1cc(=O)c2ccc(F)cc2o1 34319925 NOSMZQCJSBUIMM-UHFFFAOYSA-N 208.144 1.630 0 50 BDAA in-vitro OCC[n+]1ccc(-c2ccccc2)cc1 5491005 GSMJQVCSZNBKCL-UHFFFAOYSA-N 200.261 1.633 0 50 BDAA O=C1C[C@@H](CO)CN1Cc1ccc(F)cc1 11893252 JBXKWPWEZMUSBG-SNVBAGLBSA-N 223.247 1.167 0 50 BDAA CC[C@H]1C[C@H](O)CN1C(=O)OC(C)(C)C 208733418 KUVPFTTYCKTIPS-IUCAKERBSA-N 215.293 1.767 0 50 BDAA CC(C)(C)C(=O)N1CC[C@](CF)(C(=O)O)C1 1875291843 NKHOWBACYBRVFJ-LLVKDONJSA-N 231.267 1.305 0 50 BDAA CCc1ccccc1CN1C[C@H](O)C[C@H]1CO 225462943 YYUIHEUUAIQBNR-UONOGXRCSA-N 235.327 1.177 0 50 BDAA CN1[C@H]2CC[C@H]1CN(Cc1nccs1)CC2 252536217 HWTIIROLEKODLO-QWRGUYRKSA-N 237.372 1.812 0 50 BDAA Fc1ccccc1CN1CC(n2ccnn2)C1 336535433 WWUKZBCJLGXWEK-UHFFFAOYSA-N 232.262 1.474 0 50 BDAA CC(C)c1cc(=NC[C@H](C)C[C@@H](C)O)[nH]cn1 397754969 RKVCRUMYSSORRN-GHMZBOCLSA-N 237.347 1.841 0 50 BDAA O=C(Nc1cncc(Cl)c1)N1CC[C@H](O)C1 932116199 VOLRTVREKVXGFW-VIFPVBQESA-N 241.678 1.334 0 50 BDAA CNC(=O)N1CC[C@@H](N(C)c2ccccc2)C1 3621132 GYBLKFWKFLAZSR-GFCCVEGCSA-N 233.315 1.537 0 50 BDAA c1cc(Cn2nnc(-c3ccncc3)n2)ccn1 4709844 LYGPSMBXZSDVIB-UHFFFAOYSA-N 238.254 1.178 0 50 BDAA NC(=O)Cc1c(F)ccc(F)c1Cl 1857783682 QFVLLFVIITWVOP-UHFFFAOYSA-N 205.591 1.646 0 50 BDAA COC(=O)Cc1c(Cl)[nH]c(C)c1C(=O)OC 157683 HYRGVAYMZCMMCF-UHFFFAOYSA-N 245.662 1.479 0 50 BDAA O=c1c(-c2ccco2)[n+]([O-])c2ccccc2n1O 548457 WYIRBWZWKSSTKY-UHFFFAOYSA-N 244.206 1.132 0 50 BDAA Cc1noc(C)c1C(=O)Nc1ccon1 1055466 JNORIEBXMUGNBB-UHFFFAOYSA-N 207.189 1.532 0 50 BDAA CCOC(=O)NCC(C)(C)CNC(=O)OCC 1751907 DCSHCWQETQJKPE-UHFFFAOYSA-N 246.307 1.505 0 50 BDAA CCc1c(O)[nH]c2nc3ccccc3n2c1=O 2325281 ORIDXBGMYCXNML-UHFFFAOYSA-N 229.239 1.444 0 50 BDAA O=C1S/C(=C/c2ccco2)C(=O)N1CO 2893213 FCJLLCNVELCVGR-QPJJXVBHSA-N 225.225 1.266 0 50 BDAA CCNC(=O)c1ccc(OCCOC)cc1 8722895 FIYMVASRABMFJN-UHFFFAOYSA-N 223.272 1.462 0 50 BDAA CC(=O)c1cc(N2CCC(O)CC2)ccc1N 8730157 NAFBULKKBNMPCQ-UHFFFAOYSA-N 234.299 1.433 0 50 BDAA CC(C)CCCC(=O)NC[C@@H]1CCN(C)C1 67603848 AYMKAVYTEGIADH-LBPRGKRZSA-N 226.364 1.881 0 50 BDAA C[C@@H](CN1CCOCC1)C(=O)c1ccccc1 23549869 FVCBSNWOFICROU-LBPRGKRZSA-N 233.311 1.838 0 50 BDAA C[C@@H]1CC/C(=C\C(=O)N2CCC[C@H]2C(=O)O)C1 328591101 BTOVVNCAUQBAGP-VDMZIHNYSA-N 237.299 1.808 0 50 BDAA COc1ccc(OC)c([C@@H](O)[C@H](C)N)c1 57406 WJAJPNHVVFWKKL-CPCISQLKSA-N 211.261 1.084 0 50 BDAA biogenic,world c1cc2occc2c(N2CCCNCC2)n1 4287706 JGVLLHBTSVQMHS-UHFFFAOYSA-N 217.272 1.628 0 50 BDAA CCc1cccc(OCCCCNCCN)c1 39507321 KGUJPFVZTUZVJU-UHFFFAOYSA-N 236.359 1.956 0 50 BDAA CC(C)(N)CCNC(=O)OC(C)(C)C 39952153 LNUYIIBVIUELNO-UHFFFAOYSA-N 202.298 1.639 0 50 BDAA Cc1cc2[nH]c(=O)c(C(C)C)c(C)n2n1 129035964 LQJQQJGUPCLDNU-UHFFFAOYSA-N 205.261 1.763 0 50 BDAA N[C@@H]1CCCCC[C@H]1NCCC[C@H]1CCCN1 331528722 DAWKCDDJGRJXEC-MGPQQGTHSA-N 239.407 1.768 0 50 BDAA CN(Cc1cc(C2CC2)on1)Cc1cncn1C 215449776 URHKDDYNJCRICO-UHFFFAOYSA-N 246.314 1.918 0 50 BDAA O=c1ccccn1CCCN[C@H]1CCSC1 379456550 NXTSOILEHGUIFS-NSHDSACASA-N 238.356 1.334 0 50 BDAA Cc1nn(C)cc1NC(=O)c1cscn1 226221548 WQCPZZDCLNYEAQ-UHFFFAOYSA-N 222.273 1.437 0 50 BDAA CCNc1nc(SC)nc(C)c1CO 44126946 OQUIWJMZWPZRRR-UHFFFAOYSA-N 213.306 1.431 0 50 BDAA OC1(CSc2ccccn2)CCNCC1 87969911 SIEICTRJSVXWNK-UHFFFAOYSA-N 224.329 1.288 0 50 BDAA CN(C)CCCOC(=O)C1(O)CCCCC1 96026685 ASOCDKJKNFXEGL-UHFFFAOYSA-N 229.320 1.177 0 50 BDAA Cc1cnccc1C(=O)N1CCC[C@@H]1CF 293971886 FYMRLYRBCGVAFT-SNVBAGLBSA-N 222.263 1.964 0 50 BDAA O=C(O)CCCC(=O)N1C[C@@H]2CCC[C@H](C2)C1 426596464 IOEKSZIXQCMEIB-GHMZBOCLSA-N 239.315 1.890 0 50 BDAA COC(=O)[C@@H]1Nc2cccc(Cl)c2O1 95093107 MWRSASWGUWGEKZ-MRVPVSSYSA-N 213.620 1.643 0 50 BDAA CC1(C)[C@@H](O)[C@H]2[C@@H]([C@H]1O)[C@H]1CC[C@H]2C12CC2 257357581 OYRJWIPDVAFXIO-UFVWWTPHSA-N 222.328 1.800 0 50 BDAA CC[C@@]1(O)CCCN(Cc2cnc(C)nc2)C1 639385754 VKISALNJOCVBAA-CYBMUJFWSA-N 235.331 1.522 0 50 BDAA C=CC(=O)N1CC[C@@H](C2CCOCC2)C1 863970830 VNQRLCVGHAESRQ-LLVKDONJSA-N 209.289 1.448 0 50 BDAA Cc1c(C(=O)O)cnn1[C@H](C)C(C)(C)O 1875328314 KWKXAENRAPLJKH-SSDOTTSWSA-N 212.249 1.222 0 50 BDAA C=CC(=O)NCC1CC(OC(C)(C)C)C1 1875369154 VDCPTXOGRCCBFQ-UHFFFAOYSA-N 211.305 1.882 0 50 BDAA C=CC(=O)N1CCCCC[C@@H]1c1ncon1 952994661 FVWVPKNJGOGVII-SECBINFHSA-N 221.260 1.699 0 50 BDAA CCC[C@@H]1C=CCN1C(=O)Cn1nc(C)cc1N 952985786 HEMZQWOVAYUCEF-LLVKDONJSA-N 248.330 1.341 0 50 BDAA COC(=O)c1n[nH]c2cc(OC)ccc12 44700008 QCRFOISODBNEHE-UHFFFAOYSA-N 206.201 1.358 0 50 BDAA in-vitro COC(=O)c1ccc(S(C)(=O)=O)cc1C 75629637 YVLHCANJHJUCJK-UHFFFAOYSA-N 228.269 1.185 0 50 BDAA in-vitro CCn1ccnc1[C@H]1OCC[C@@H]1NC(C)C 275455518 GUDIUXICRWMTHB-QWRGUYRKSA-N 223.320 1.731 0 50 BDAA O=C(NC1CC(F)(F)C1)c1ccccn1 276932245 AKHZWNIOTLDROL-UHFFFAOYSA-N 212.199 1.609 0 50 BDAA O=C(Nc1cncc(F)c1)[C@H]1CCOC1 281257469 GPOCDKSAWDFIPD-ZETCQYMHSA-N 210.208 1.196 0 50 BDAA O=C(CC1(O)CCCCC1)Nc1cnns1 189559341 DSGVYBFQWVNKIM-UHFFFAOYSA-N 241.316 1.562 0 50 BDAA COCCOc1ccc(Br)cn1 42389498 SSLGCBWBEBJXFC-UHFFFAOYSA-N 232.077 1.869 0 50 BDAA in-vitro Cn1c(SCC(=O)O)nnc1[C@@H]1CC1(C)C 65536554 XEOLFDXAPSEILP-LURJTMIESA-N 241.316 1.505 0 50 BDAA CC[C@H](C(=O)O)n1ccc(C(F)(F)F)cc1=O 568089377 UNIRZDFAHXXJCC-SSDOTTSWSA-N 249.188 1.903 0 50 BDAA CCc1ncnc(NCCc2cc[nH]n2)c1F 714530269 CHMJKTWEDZQDMJ-UHFFFAOYSA-N 235.266 1.556 0 50 BDAA Cc1cnc(NCCc2cc[nH]n2)nc1 714566987 TWTCAOPZVPGUJE-UHFFFAOYSA-N 203.249 1.163 0 50 BDAA CC(C)SCC(=O)N1CC[C@@H](C(C)(C)O)C1 721775808 IMYUAHFGXNBWSR-SNVBAGLBSA-N 245.388 1.747 0 50 BDAA CCN(C(=O)c1ccns1)c1cnn(C)c1 1347164650 DORNXXIUURRWBV-UHFFFAOYSA-N 236.300 1.543 0 50 BDAA O=C(CN1Cc2ccccc2C1)N1CC=CC1 1857706715 OIDAHTNUOUPJDU-UHFFFAOYSA-N 228.295 1.401 0 50 BDAA CCCCC[C@@H](NCCC)[C@@H](O)CO 2023260 SBFBOWJLXWGTNQ-MNOVXSKESA-N 203.326 1.288 0 50 BDAA COC(=O)[C@@H]1CCc2ccccc2C1=O 5248372 YDDRYTDEKAPAHE-SNVBAGLBSA-N 204.225 1.605 0 50 BDAA in-vitro O=C(N1CC(CC(F)F)C1)C1(O)CCC1 335501655 VWRUQKOFUFMEDX-UHFFFAOYSA-N 219.231 1.015 0 50 BDAA O=C(O)[C@H]1CCCN(C(=O)C2CCCC2)C1 13170346 GAMZTUSRQTWDPN-JTQLQIEISA-N 225.288 1.500 0 50 BDAA in-vitro C(CCC1OCCO1)CC1OCCO1 139000695 MOBMRYPOKOYOCS-UHFFFAOYSA-N 202.250 1.293 0 50 BDAA CC(=O)CC1=CC(=O)Nc2ccccc2N1 18266589 ZKCQJTYYWOPEAD-UHFFFAOYSA-N 216.240 1.914 0 50 BDAA CNNCc1ccc(C(=O)NC(C)C)cc1 19166988 CPTBDICYNRMXFX-UHFFFAOYSA-N 221.304 1.049 0 50 BDAA fda NCCCCCc1nnc2ccccn12 19479509 UBTPDQFKRWHRJX-UHFFFAOYSA-N 204.277 1.401 0 50 BDAA c1cnc2[nH]nc([C@@H]3CCCNC3)c2c1 19686234 WTSKAHZLLPCUFM-MRVPVSSYSA-N 202.261 1.425 0 50 BDAA CCN1CCN(Cc2ccc(C(=O)O)cc2)CC1 19797965 FYJVYOLTWZXGHQ-UHFFFAOYSA-N 248.326 1.522 0 50 BDAA N[C@H](C(=O)O)C12CC3CC(CC(C3)C1)C2 226047 NJRFVURYVWPLKB-PZLWRYNDSA-N 209.289 1.615 0 50 BDAA in-vitro C=CC(=O)N1CC[C@@H](C(N)=O)c2ccccc21 820436887 QXBIEZXZIFGJRT-SNVBAGLBSA-N 230.267 1.178 0 50 BDAA O=C1NCC[C@H]1N1CCCc2ccccc2C1 178303655 VASWDQASGULLNV-CYBMUJFWSA-N 230.311 1.323 0 50 BDAA C[C@@H]1CN(CC[C@@H]2CCCCO2)S(=O)(=O)C1 335302774 OVNAHKDECFPGLU-MNOVXSKESA-N 247.360 1.227 0 50 BDAA C[C@@H]1CCN(Cc2ccncc2F)[C@@H]1CO 336217512 GFZILJXWWGWACE-BXKDBHETSA-N 224.279 1.423 0 50 BDAA O=C1CCc2nc(N3CCC(O)CC3)ccc21 571714246 JWPGJBRNRGFGLA-UHFFFAOYSA-N 232.283 1.172 0 50 BDAA Nc1c(N2CCOCC2)c2ccccc2oc1=O 254949 CYCPRMKAIHGCML-UHFFFAOYSA-N 246.266 1.212 0 50 BDAA O=C1N[C@@H](Cc2c[nH]c3ccccc23)CO1 403294 LGXHODFXCOIGGJ-VIFPVBQESA-N 216.240 1.819 0 50 BDAA NCCc1ccc(Br)cc1 406936 ZSZCXAOQVBEPME-UHFFFAOYSA-N 200.079 1.950 0 50 BDAA in-vitro CCOC(=O)C[C@]1(C)OCC[C@@H](C)O1 443038 ILZUPRLMRSPNAC-PSASIEDQSA-N 202.250 1.481 0 50 BDAA NC(=S)Nc1ccc(OC(F)F)cc1 3228718 KEJSKLSCZTWFAO-UHFFFAOYSA-N 218.228 1.944 0 50 BDAA CN1C(=O)/C(=C/c2ccc(F)cc2)NC1=S 4725627 CYLNBRVWKQFLRL-TWGQIWQCSA-N 236.271 1.513 0 50 BDAA CCC(=O)Nc1n[nH]c(-c2ccncc2)n1 6461950 YIIAXEQZLSCTHR-UHFFFAOYSA-N 217.232 1.215 0 50 BDAA COc1cccc(C(=O)N[C@H](C)[C@H]2CCCO2)c1 6742061 MDCNKEJWPGTWBX-ZWNOBZJWSA-N 249.310 1.993 0 50 BDAA CC1(C)OC(=O)N(Cc2cccnc2)[C@@]1(C)O 1445390 ZPXZGKMUPBAWMJ-LBPRGKRZSA-N 236.271 1.521 0 50 BDAA O=C(O)c1ccccc1NC(=O)[C@H]1C[C@H]1C(=O)O 3135722 FMBZACSQAXLFGC-JGVFFNPUSA-N 249.222 1.044 0 50 BDAA O=C(NCc1ccccc1)c1ccn[nH]1 6659123 CORIAVOUWGWLQE-UHFFFAOYSA-N 201.229 1.340 0 50 BDAA CCNC(=O)[C@H](C)Oc1ccccc1OC 72117258 QQLMPZGVNYWBBS-VIFPVBQESA-N 223.272 1.599 0 50 BDAA CC(=O)NCCOc1ccc2c(c1)CCC2 30952958 RJPXGFGSXIWDDK-UHFFFAOYSA-N 219.284 1.690 0 50 BDAA C[C@]1(C(=O)NOCCO)[C@H]2Cc3ccccc3[C@H]21 368186665 UXSFVWNCSVZAPQ-SCRDCRAPSA-N 247.294 1.003 0 50 BDAA C[C@H](NC(=O)[C@H]1CCSC1)C(C)(F)F 334685041 NJFTUEBDYOMZJN-BQBZGAKWSA-N 223.288 1.899 0 50 BDAA O=C([C@@H]1C[C@]12CCNC2)N1CCC2(CCC2)C1 336596946 CYFUAPKBLYCFLB-FZMZJTMJSA-N 234.343 1.389 0 50 BDAA CS(=O)(=O)c1ccc(C=O)c(F)c1 42684443 LXWRYLZWVVZZCM-UHFFFAOYSA-N 202.206 1.042 0 50 BDAA C[C@H](C(=O)NC1(C(=O)O)CC1)c1ccc(O)cc1 426589177 XKDUULVWHQEDHO-QMMMGPOBSA-N 249.266 1.229 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@H](CO)OCC1(C)C 97463374 AHBGXKGISVQPDU-VIFPVBQESA-N 245.319 1.393 0 50 BDAA COc1cncc(Cn2cnc(C)c2C)n1 625171190 QQASTPJWPBRFTE-UHFFFAOYSA-N 218.260 1.347 0 50 BDAA Nc1nnc(CNC(=O)C[C@H]2C=CCC2)s1 534633697 YFXHUZMPTCGCGK-ZETCQYMHSA-N 238.316 1.093 0 50 BDAA Cc1cc(C(=O)NC2CC2)c2c(C)nn(C)c2n1 14815182 FCDTXTOTIFRQLY-UHFFFAOYSA-N 244.298 1.477 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2CC(=O)C[C@@H]21 202667713 JNEVOEJEWWUZIO-APPZFPTMSA-N 211.261 1.585 0 50 BDAA CCSC[C@@H](C)NCCc1ncnn1C 670467094 XRUKPGXLTROVQU-SECBINFHSA-N 228.365 1.089 0 50 BDAA C/C=C/C(=O)Nc1cnc(N(C)C)nc1 1775988371 ZFBVAIXHEJAISP-SNAWJCMRSA-N 206.249 1.057 0 50 BDAA C=CC(=O)N1CCOc2cc(OC)ccc21 1776005965 RDDJTQNMGQNYQE-UHFFFAOYSA-N 219.240 1.607 0 50 BDAA Cc1cc(NC(=O)N2CCSCC2)on1 171148093 UWAWKBTVJKMVIT-UHFFFAOYSA-N 227.289 1.564 0 50 BDAA CSc1cncc(NC(=O)[C@H]2CCCO2)c1 585125064 FQBXUAJYSODZEU-SNVBAGLBSA-N 238.312 1.921 0 50 BDAA CCCc1noc(Cn2cc(F)ccc2=O)n1 190751007 GVRZICILCDIJNI-UHFFFAOYSA-N 237.234 1.371 0 50 BDAA Cc1cc(C[C@H](C)N[C@H](C)c2ccnn2C)n[nH]1 193029210 HNPBIESQQITCOO-GXSJLCMTSA-N 247.346 1.733 0 50 BDAA Cc1nc(O)cc(CNc2ccnc(C)n2)n1 1704341177 QOYGOFXBGDXTAP-UHFFFAOYSA-N 231.259 1.201 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@@]2(C1)OCC[C@@H]2O 110915310 HJHRVJQXPJUTBU-CABZTGNLSA-N 243.303 1.147 0 50 BDAA C[C@@H](CN)NC(=O)Cc1cccc2ccccc12 111303035 JBOBWYIDGBSBOC-NSHDSACASA-N 242.322 1.846 0 50 BDAA OCCN(Cc1ncc[nH]1)C[C@H]1CC=CCC1 1704302757 CNGVHGKFIKWKOY-LBPRGKRZSA-N 235.331 1.560 0 50 BDAA CCc1ncc(NC(=O)[C@@H](C)COC)cn1 155742692 IPJKNMNMCLJYAU-QMMMGPOBSA-N 223.276 1.260 0 50 BDAA CN(CCC(=O)O)C(=O)[C@@H]1C[C@H]1c1cccnc1 156001818 JOQRZQJSDFDNNR-WDEREUQCSA-N 248.282 1.118 0 50 BDAA COc1cc(Br)cnc1C(=O)O 35270444 UTRZGSGCVSZCCL-UHFFFAOYSA-N 232.033 1.551 0 50 BDAA in-vitro COc1ccccc1N1C(=O)CCC1=O 5090975 YZAQCVMHTXNLSA-UHFFFAOYSA-N 205.213 1.349 0 50 BDAA Cc1ccc2cccc(S(=O)(=O)O)c2n1 12404633 ZSBMDUMZTUVHRL-UHFFFAOYSA-N 223.253 1.790 0 50 BDAA CCc1ccc(OCCCCNCCO)cc1 16667337 JKULZWCJTWIABU-UHFFFAOYSA-N 237.343 1.990 0 50 BDAA Cn1cnc2ccc(Br)cc2c1=O 392363 MCSVSXROESVYLR-UHFFFAOYSA-N 239.072 1.696 0 50 BDAA in-vitro O=C(O)CCCCNC(=O)c1ccccc1 1649284 LAPZULVOGQPDBE-UHFFFAOYSA-N 221.256 1.671 0 50 BDAA in-vitro COc1cccc2cc(C(=O)O)cnc12 34343707 MCODIFYTJFMYQG-UHFFFAOYSA-N 203.197 1.942 0 50 BDAA in-vitro C=CC(=O)Nc1cccc(CN2CCCC2=O)c1 848979086 MJYBBCMEZCSCLS-UHFFFAOYSA-N 244.294 1.934 0 50 BDAA N=c1[nH][nH]c2c1CC[C@@H](C(F)(F)F)C2 1857784633 SVZKAXMPSXZYDC-SCSAIBSYSA-N 205.183 1.489 0 50 BDAA O=c1c2cccc(Cl)c2ncn1[C@@H]1CCNC1 43040678 GFNLSHWJLWXVRK-MRVPVSSYSA-N 249.701 1.584 0 50 BDAA C[C@@H]1CC[C@H](C(=O)NC[C@H](O)C(C)(C)C)O1 305154354 PQDHXCHRVBJYSK-BBBLOLIVSA-N 229.320 1.077 0 50 BDAA Cc1nc([C@@H]2CN(C[C@H]3C[C@H]3C)CCO2)n[nH]1 408360505 VEDAMFDWKYULJI-IEBDPFPHSA-N 236.319 1.142 0 50 BDAA CC1CCC(NC(=O)[C@H]2C[C@H](F)CN2)CC1 335403724 UUNJIWNQXBRQHB-QONHTCSSSA-N 228.311 1.381 0 50 BDAA COC(=O)c1nn(-c2ccc(C)cc2C)cc1O 102398 BZWZDUWGIQPWQH-UHFFFAOYSA-N 246.266 1.981 0 50 BDAA O=C1C[C@H]2C(=O)OC[C@H]2CCc2ccccc21 401392 SZYNICNRODGOLA-ZYHUDNBSSA-N 230.263 1.995 0 50 BDAA COCCNCCOCCOc1ccccc1 2980689 RHYUSNAMUFYXIL-UHFFFAOYSA-N 239.315 1.318 0 50 BDAA O=S(=O)(Nc1ccccn1)N1CCCCC1 4412584 XGBPYASYUIUEIH-UHFFFAOYSA-N 241.316 1.224 0 50 BDAA O=C(O)CCC(=O)NC1CCCCCC1 4651021 XSJLCCURWNGWTP-UHFFFAOYSA-N 213.277 1.690 0 50 BDAA in-vitro CCOc1ccc(CN2CCC[C@@H](N)C2)nc1 225490552 ALZTWWJGEJKWOJ-LLVKDONJSA-N 235.331 1.403 0 50 BDAA COP(=O)(OC)c1ccc(C(=O)O)cc1 22017607 LBWLQJUDQFBOGR-UHFFFAOYSA-N 230.156 1.496 0 50 BDAA O=C(O)CC12C[C@H]3C[C@@H](CC(O)(C3)C1)C2 100002335 JFMDWSCOQLUOCZ-WWAQEKKBSA-N 210.273 1.792 0 50 BDAA biogenic,in-vitro COC(=O)c1ccc(C)c([S@](=O)O)c1 306731309 GDGYRURNJDODBJ-UHFFFAOYSA-N 214.242 1.362 0 50 BDAA Cc1cccc(C[C@@H](O)CNC(C)(C)C)n1 71773294 GHQCBRBCOGNXTF-GFCCVEGCSA-N 222.332 1.682 0 50 BDAA C[C@H](Nc1ccc(Cl)cn1)n1cncn1 22014185 IDVAHEGSYFKZES-SSDOTTSWSA-N 223.667 1.957 0 50 BDAA C[C@@H]1CSCCN1CCN1CCCCC1 172435853 IXWPBOXRVUNLPF-GFCCVEGCSA-N 228.405 1.910 0 50 BDAA O=Cc1nccn1OCCc1ccccc1 2387414 INKYEBMFMRNKGU-UHFFFAOYSA-N 216.240 1.367 0 50 BDAA C=CC(=O)N1CC(O)=N[C@H]2CCCC[C@@H]21 328594360 FORMSNCAVSYOOZ-IUCAKERBSA-N 208.261 1.282 0 50 BDAA C[C@H]1[C@H](Cc2ccccc2)CCN1C(=O)[C@@H](C)N 261850899 OTYMYAQDQPEUAZ-DYEKYZERSA-N 246.354 1.813 0 50 BDAA NCc1cc2c(cc1Br)OCO2 30834329 NNUIXLSPFGFNDE-UHFFFAOYSA-N 230.061 1.637 0 50 BDAA O=C(NC1(C(F)(F)F)CCC1)C1CC1 336576027 MNQUXEFIHGNSLK-UHFFFAOYSA-N 207.195 1.998 0 50 BDAA CCOC(=O)C[C@@H]1C(=O)Nc2ccccc21 142433264 FKECAHDYNXXONJ-VIFPVBQESA-N 219.240 1.676 0 50 BDAA CC(C)CCCSCc1nc(N)nc(N)n1 180096499 LQDMHWLYCFSLRP-UHFFFAOYSA-N 241.364 1.705 0 50 BDAA CCOC(=O)C(C(=O)OCC)C1CCC1 142054198 ZULXCGVXEGQINO-UHFFFAOYSA-N 214.261 1.529 0 50 BDAA c1csc(CN2CCC(c3nc[nH]n3)CC2)n1 97547432 SIJDSJXFPRMGCU-UHFFFAOYSA-N 249.343 1.641 0 50 BDAA O=Cc1cc(F)ccc1OCC1(CO)COC1 384578475 NBOHGXBMFVGHMO-UHFFFAOYSA-N 240.230 1.026 0 50 BDAA COC(=O)c1cc(OC)nc(C(F)(F)F)c1 260438922 IMULAOHQPIYUDB-UHFFFAOYSA-N 235.161 1.896 0 50 BDAA C[C@H](O)c1cccc(S(C)(=O)=O)c1 113320244 AIQAQFDMERPUAH-ZETCQYMHSA-N 200.259 1.143 0 50 BDAA Nc1cccnc1-c1cccc(CC(=O)O)c1 1242260695 ZUOSCSIZCZFLTD-UHFFFAOYSA-N 228.251 1.958 0 50 BDAA NCc1ccc(N)c(-c2nccs2)c1 669379776 CMXOBQJYIJOMQU-UHFFFAOYSA-N 205.286 1.851 0 50 BDAA C=CC(=O)N[C@@H]1[C@@H]2Cc3cc(F)ccc3[C@@H]21 863971331 PCYFXOYTHSLCRP-KGYLQXTDSA-N 217.243 1.766 0 50 BDAA C=CC(=O)N1CC2(C[C@@H]2C(F)(F)F)C1 1875375800 IRRBFQSYFYKWDS-LURJTMIESA-N 205.179 1.583 0 50 BDAA Oc1cccc(CSc2nn[nH]n2)c1 1875334945 LRYZABQWBLXXBC-UHFFFAOYSA-N 208.246 1.198 0 50 BDAA C=CC(=O)NC[C@@H]1CC[C@@H]2COCC[C@@H]2C1 1875368492 UZOMJNYHZZNWPE-IJLUTSLNSA-N 223.316 1.741 0 50 BDAA CC1(C)CN(c2cnccn2)CCCN1 952995184 CVVVFYHRPHEKNH-UHFFFAOYSA-N 206.293 1.055 0 50 BDAA N[C@@H](C1CCC1)[C@@]1(O)CCCSC1 958528540 QBZJNQKGCFYVEB-VHSXEESVSA-N 201.335 1.372 0 50 BDAA Cc1cccn2cc(CC(=O)NOC(C)C)nc12 1330789880 QNXDBEKNFKLWNC-UHFFFAOYSA-N 247.298 1.641 0 50 BDAA C=CC(=O)N1CCCC[C@@H](CCOC)C1 888098703 SUQMXCRCKIAQCJ-NSHDSACASA-N 211.305 1.838 0 50 BDAA CCc1cc(NCc2cnn[nH]2)nc(CC)n1 892787314 LMBYLCNFLXQCDK-UHFFFAOYSA-N 232.291 1.332 0 50 BDAA C=CC(=O)Nc1ccc2c(c1)NC(=O)CC2 1776000361 XQIIYUPRFOIARO-UHFFFAOYSA-N 216.240 1.696 0 50 BDAA Cc1occc1C(=O)Nc1cnns1 170603826 SKBVLUPUUBKUOY-UHFFFAOYSA-N 209.230 1.692 0 50 BDAA O=C(CO)N[C@H]1C[C@H](c2ccccc2F)C1 280697740 NXLHNQSXMMLYCR-KYZUINATSA-N 223.247 1.180 0 50 BDAA CS(=O)(=O)c1cc(C(=O)O)ccc1Cl 2619062 ZWBQTUAUWSDCKX-UHFFFAOYSA-N 234.660 1.442 0 50 BDAA in-vitro Cc1nn(-c2ccccc2)cc1C(=O)O 5533069 XSSINBQIDAICII-UHFFFAOYSA-N 202.213 1.879 0 50 BDAA in-vitro CC(=O)N1CCC(C(=O)NC2CCCC2)CC1 6726634 PXWAIVPYTGZJCI-UHFFFAOYSA-N 238.331 1.304 0 50 BDAA c1ccc2c(N3CCNCC3)noc2c1 12359680 ZDFQBFVFCPABKQ-UHFFFAOYSA-N 203.245 1.237 0 50 BDAA in-vitro CC[C@H](C)c1cc(C(=O)N2CC[C@H](N)C2)on1 132315861 JIEDJTYQMLMPTB-IUCAKERBSA-N 237.303 1.361 0 50 BDAA Cc1ccccc1CN(C[C@@H](C)O)C[C@@H](C)O 757378 QNGJVVICQYFMCY-CHWSQXEVSA-N 237.343 1.559 0 50 BDAA COc1ccc([C@@H]2CC[C@H]2N[C@H](C)CO)cc1 1615572271 RIVZYXZRIKJSIJ-DDTOSNHZSA-N 235.327 1.912 0 50 BDAA CC[C@@H](Sc1ncccc1C(=O)O)C(=O)O 5059362 BDUZHLLXDWNLSX-SSDOTTSWSA-N 241.268 1.735 0 50 BDAA COCCNC(=O)COc1cc(C)cc(C)c1 5724850 KZJIRQFJINESPL-UHFFFAOYSA-N 237.299 1.445 0 50 BDAA O=C(CSc1ncn[nH]1)c1cccs1 5731220 IXKCWVDMKPSGSK-UHFFFAOYSA-N 225.298 1.841 0 50 BDAA NCc1cc(Br)cc2c1OCOC2 11850997 KEKPVEVBDTYPNA-UHFFFAOYSA-N 244.088 1.774 0 50 BDAA biogenic CS(=O)(=O)N1CCC(=O)c2ccccc21 19789058 GVNISXXJWMOPIB-UHFFFAOYSA-N 225.269 1.039 0 50 BDAA O=C(O)c1cn(C2CC2)nc1C(F)(F)F 165267535 OORDINJLCFLWOK-UHFFFAOYSA-N 220.150 1.935 0 50 BDAA O=[S@@](O)c1ccc(Cl)c2nonc12 204294652 ZWMLCFHESMPQGY-UHFFFAOYSA-N 218.621 1.457 0 50 BDAA Cc1nc2ccccn2c1CN1CCNCC1 20268067 XNHBRUJFXUNHFT-UHFFFAOYSA-N 230.315 1.048 0 50 BDAA in-vitro NC(=O)c1nc(C2(c3ccncc3)CCC2)no1 904102738 ZPPXSXXNXOJMOG-UHFFFAOYSA-N 244.254 1.034 0 50 BDAA CC1(C)CNC(=O)[C@H]1NCCOc1ccccc1 924553846 LWTFBYWZSDTELG-GFCCVEGCSA-N 248.326 1.180 0 50 BDAA Cc1cc(C)n(CCCN=c2cc[nH]cc2F)n1 678788221 FMSRQGAQWKZHFP-UHFFFAOYSA-N 248.305 1.958 0 50 BDAA O=C(O)[C@H]1[C@H]2CN(C(=O)[C@@H]3C[C@@H]4C[C@@H]4C3)CC[C@H]21 721257569 DMHLCWCWEUAFFJ-HRSIUBJKSA-N 249.310 1.212 0 50 BDAA COCc1nc(-c2ccc(O)cc2C)nn1C 2100544892 AFDSSUVVCANOPM-UHFFFAOYSA-N 233.271 1.643 0 50 BDAA Cc1nc(-c2ccnn2C)nc(C)c1C 2100539523 MLXNKGVXWPVDFR-UHFFFAOYSA-N 202.261 1.802 0 50 BDAA CC1(C)OCc2c1n[nH]c2C(=O)NCC1CC1 2325771071 HLOLSBDCIRFYDH-UHFFFAOYSA-N 235.287 1.315 0 50 BDAA Cc1cc(C(=O)N2CCC[C@H]2C(=O)O)c(C)o1 34465 SEFHWPWYVWQJKX-JTQLQIEISA-N 237.255 1.586 0 50 BDAA O=C1CCS(=O)(=O)c2ccc(F)cc21 111333 YAULHFQMJFXBNM-UHFFFAOYSA-N 214.217 1.186 0 50 BDAA COc1ccc(NC2=CC(=O)NC2)cc1 478415 SFNMPSJQFDOXFA-UHFFFAOYSA-N 204.229 1.121 0 50 BDAA C[C@@H](CCC(=O)Nc1ccccn1)C(=O)O 802039 OFZQVPDETVJLPQ-QMMMGPOBSA-N 222.244 1.521 0 50 BDAA CC(=O)c1c(C)[n+]([O-])c2cc(C)c(C)cc2[n+]1[O-] 1616414 GPLMTFAZFDEAQA-UHFFFAOYSA-N 246.266 1.234 0 50 BDAA COC(=O)[C@@](O)(c1ccc(N)cc1)C(F)(F)F 2469431 YOVPEPARFAVFFO-VIFPVBQESA-N 249.188 1.192 0 50 BDAA NC(=O)C(=O)Nc1cccc(Cl)c1Cl 2479715 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LAVGJYVNBPGZJA-UHFFFAOYSA-N 245.282 1.439 0 50 BDAA Cc1ccc(CNC(=O)[C@@H]2CCCO[C@@H]2C)cn1 336538175 AMYHJUPPSDVQQG-DGCLKSJQSA-N 248.326 1.821 0 50 BDAA CC[C@@]12C[C@H]1CN(c1nc(N)nc3[nH]cnc13)C2 1800414393 QNOIMMUILXOMNV-MADCSZMMSA-N 244.302 1.171 0 50 BDAA CC(C)(C)C(=O)NCn1nnc2ccccc21 5283903 ZDFDUEBPNMZVOC-UHFFFAOYSA-N 232.287 1.551 0 50 BDAA CCn1nc(C(F)(F)F)cc1COCCN 12398986 MDNDFLDNRIVVLJ-UHFFFAOYSA-N 237.225 1.397 0 50 BDAA COC(=O)c1cccc(NC(=O)[C@@H]2CCCO2)c1 13327230 BGZUJNUTOBEFQQ-NSHDSACASA-N 249.266 1.591 0 50 BDAA Cc1cc(C(=O)Nc2ccncc2)no1 16579887 PVVCXVNIUATDOJ-UHFFFAOYSA-N 203.201 1.630 0 50 BDAA Cc1nc(CNc2nc(C(=O)O)co2)cs1 165874872 OLWOWMLCBAJRDA-UHFFFAOYSA-N 239.256 1.750 0 50 BDAA COC(=O)c1cc(OC)c(OC)c(OC)c1N 28446 UPVUQELOASQBMY-UHFFFAOYSA-N 241.243 1.081 0 50 BDAA biogenic,in-vitro O=C(O)c1ccccc1OC1CCOCC1 12370456 AVRDARROMNUMER-UHFFFAOYSA-N 222.240 1.943 0 50 BDAA in-vitro CNC(=O)CSC[C@@H]1CC[C@H](C)O1 252499338 RYZWTUVMZGAAHV-YUMQZZPRSA-N 203.307 1.033 0 50 BDAA Cc1ccncc1C(=O)N(C1CC1)[C@H](C)C(=O)O 263567168 XFENWLVBZYLRGG-SECBINFHSA-N 248.282 1.468 0 50 BDAA CC1=C(C)CN(S(=O)(=O)c2cnc[nH]2)CC1 335753637 AXWLPJBDXQFIEV-UHFFFAOYSA-N 241.316 1.141 0 50 BDAA O=C(O[C@@H]1COCCO1)c1ccccc1 390907 OSFQWAVNJKVMOQ-SNVBAGLBSA-N 208.213 1.216 0 50 BDAA Cc1ccc(C(=O)NCCCn2ccnc2)cn1 2405862 MOQWQLTULUCVEK-UHFFFAOYSA-N 244.298 1.407 0 50 BDAA CCSc1nnc(NC(C)=O)s1 2739048 AKLJUBCWPSFZET-UHFFFAOYSA-N 203.292 1.609 0 50 BDAA CC(C)NC(=O)C(=O)Nc1ccc(F)cc1 2837822 GXVXRHBWVQVDNI-UHFFFAOYSA-N 224.235 1.289 0 50 BDAA CCNC(=O)C(=O)Nc1ccc(OCC)cc1 2903737 AQYYAFVZBTXXOT-UHFFFAOYSA-N 236.271 1.160 0 50 BDAA COc1ccc(-c2noc(CN)n2)cc1OC 3882677 ZNWHCVDHCJLIFE-UHFFFAOYSA-N 235.243 1.213 0 50 BDAA CS(=O)(=O)c1ccc2cc(C(=O)O)[nH]c2c1 4234965 ORTLANQKWQFYJS-UHFFFAOYSA-N 239.252 1.270 0 50 BDAA CC(=O)Nc1ccc(/C=C\C(=O)O)cc1 4787043 WGMFHSADKZJPGR-DAXSKMNVSA-N 205.213 1.743 0 50 BDAA CCn1ccc(C(=O)NCc2ccco2)n1 6729363 YVKACGHMTIQNCF-UHFFFAOYSA-N 219.244 1.426 0 50 BDAA O=C(O)C1(c2ccccc2F)CCOCC1 9280610 NRKNYZPHABISIQ-UHFFFAOYSA-N 224.231 1.959 0 50 BDAA CC(C)[C@@H](CNCc1cncnc1)N1CCCC1 54767176 MSJXYQVNPPFRCJ-CQSZACIVSA-N 248.374 1.687 0 50 BDAA CN(Cc1ccccc1)[C@H](CNC(=N)N)C1CC1 248534935 JUWRMDZZGHLBIH-CYBMUJFWSA-N 246.358 1.380 0 50 BDAA c1cncc(NCCNC2CCSCC2)c1 65428879 JKMNUOYUQDPQGA-UHFFFAOYSA-N 237.372 1.979 0 50 BDAA OC[C@]1(CCOc2ccccc2)CCCNC1 67641149 FLUPXEMPPGYFTB-AWEZNQCLSA-N 235.327 1.818 0 50 BDAA NC(=S)Nc1cccc2cnccc12 8773035 XQPWHCXCGYRECQ-UHFFFAOYSA-N 203.270 1.890 0 50 BDAA Cc1ccccc1Cn1c(C)n[nH]c1=O 65408718 YCLJAZPGVSLYBS-UHFFFAOYSA-N 203.245 1.237 0 50 BDAA COc1cnc(N(C)C(=O)C2CC=CC2)nc1 330851896 QHDOUJHSGCYRNS-UHFFFAOYSA-N 233.271 1.414 0 50 BDAA Cc1cccc(NCCC2(O)CCN(C)CC2)n1 32581011 ZMDAYQMTGJGAOS-UHFFFAOYSA-N 249.358 1.649 0 50 BDAA O[C@]12CCCN=C1c1ccccc1CC2 71773137 MMJJMTBCOQGFJP-ZDUSSCGKSA-N 201.269 1.947 0 50 BDAA CN1C(=O)C(=O)c2cccc(Br)c21 36473449 VEPFHSOGCBTTEE-UHFFFAOYSA-N 240.056 1.608 0 50 BDAA Cc1noc(C)c1CSc1nccnc1N 235825928 XRPIQKXKSUTZFZ-UHFFFAOYSA-N 236.300 1.956 0 50 BDAA CNc1ccc(Nc2ncnc3[nH]ncc23)cn1 301105121 LXHPAJNWBCWNAL-UHFFFAOYSA-N 241.258 1.533 0 50 BDAA Cc1cc(C)c(C(N)=O)c(-c2cnn(C)c2)n1 32509073 UHEVXVCFCIYEOY-UHFFFAOYSA-N 230.271 1.198 0 50 BDAA c1ccc([C@@H]2C[C@H]2N2CCc3nn[nH]c3C2)cc1 361391336 OPGDWGMLVWAUPK-SMDDNHRTSA-N 240.310 1.719 0 50 BDAA CCNc1ncc(C(=O)N2CCCO2)s1 156481764 XMKUXPLKIBWPPF-UHFFFAOYSA-N 227.289 1.352 0 50 BDAA Nc1nc(Br)cnc1Cl 72187443 LYMPGCBRUNBZJX-UHFFFAOYSA-N 208.446 1.475 0 50 BDAA Cc1ccc(CN2CCO[C@H](C)[C@H]2C(=N)O)o1 335899409 OREBZESEFJIPHD-KOLCDFICSA-N 238.287 1.713 0 50 BDAA Cc1occc1C(=O)N[C@H]1CCN2CCCC[C@@H]12 334415829 NMYFZTCRZMSXIF-STQMWFEESA-N 248.326 1.945 0 50 BDAA CC(C)NC[C@H](O)C[S@@](=O)c1ccccc1 96027599 ZLIQXOGPWGCZES-ZBEGNZNMSA-N 241.356 1.153 0 50 BDAA COC(=O)C[C@H]1CNCc2ccccc21 238372844 SUEMITZJWUCAFY-JTQLQIEISA-N 205.257 1.437 0 50 BDAA COc1ccc(CN2CCNC2=N)cc1OC 96027828 NFNGPVZQJXDADG-UHFFFAOYSA-N 235.287 1.044 0 50 BDAA CC(C)[C@@H](NC(=O)c1cn[nH]c1)c1nccn1C 534640957 WLBPSGFUHXVICA-SNVBAGLBSA-N 247.302 1.270 0 50 BDAA CC(C)N(c1cc(N)c(N)cn1)C(C)C 669383130 YOLBJZCWTMINBP-UHFFFAOYSA-N 208.309 1.869 0 50 BDAA COC(=O)c1c(Cl)cnc2c1OCCO2 66054203 FDZQIVVEPFUVKE-UHFFFAOYSA-N 229.619 1.293 0 50 BDAA in-vitro CCOc1ccc2c(c1)C(=O)N(C[C@@H](C)O)C2=O 1875264668 LCCZPPQWIITNOO-MRVPVSSYSA-N 249.266 1.062 0 50 BDAA O=C(CC1CC1)Nc1c[nH]nc1-c1cnccn1 1875300903 VKJWDTWFPZSHPA-UHFFFAOYSA-N 243.270 1.605 0 50 BDAA Cc1nnc2cc(Br)ccn12 44831681 WYUKTKNVSDKFCY-UHFFFAOYSA-N 212.050 1.800 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CC[C@H](CCN)C1 36532679 JHHBMDKAYOQBBB-VIFPVBQESA-N 214.309 1.592 0 50 BDAA in-vitro COC(=O)c1c(F)cncc1Br 47202532 DMXHIWQLBFVMDH-UHFFFAOYSA-N 234.024 1.770 0 50 BDAA in-vitro CCc1c(C(=O)O)nnn1Cc1ccccc1F 50214223 IDAWCRFYLDGQPQ-UHFFFAOYSA-N 249.245 1.726 0 50 BDAA in-vitro CCS(=O)(=O)CCN1C[C@@H](C)CC[C@H]1C 247686536 VBTIMLISJQLTOI-WDEREUQCSA-N 233.377 1.542 0 50 BDAA Cc1nc(N2CCCNC(=O)C2)ccc1Cl 1164278526 IITBPDMYDYGBRY-UHFFFAOYSA-N 239.706 1.370 0 50 BDAA C[C@@H](c1ccccc1)N1CC=CS1(=O)=O 91304919 WRMQGYALQVAIKK-JTQLQIEISA-N 223.297 1.907 0 50 BDAA in-vitro C=CC(=O)N[C@@H]1[C@H]2CCO[C@H]2C12CCCC2 712915639 OBDZCINNGONIBK-YUSALJHKSA-N 221.300 1.636 0 50 BDAA COC(=N)CCN1C(=O)c2ccccc2C1=O 1857533513 LGQSXSIBOGDEFO-UHFFFAOYSA-N 232.239 1.296 0 50 BDAA CCOC(=O)[C@H]1CCc2ccoc2C1=O 261188087 IQIDNQMKCQRQIO-QMMMGPOBSA-N 208.213 1.588 0 50 BDAA N[C@H]1CCC(=O)N(Cc2ccccc2)C1 34216958 QYWBKHBCEIIAMQ-NSHDSACASA-N 204.273 1.136 0 50 BDAA in-vitro CN1C[C@H]2CN(c3ccccc3)C[C@@H]2C1 15782887 NNBJPCWQEMXQPU-RYUDHWBXSA-N 202.301 1.684 0 50 BDAA COC(=O)C(C(=O)OC)C1CCCC1 2518351 KCCNEJJMJHDVCN-UHFFFAOYSA-N 200.234 1.139 0 50 BDAA in-vitro Nc1ncnc(N2CCC[C@@H](F)C2)c1Cl 309006810 QCFUNOPBLCINEB-ZCFIWIBFSA-N 230.674 1.651 0 50 BDAA C1CCN(Cc2noc([C@@H]3CCNC3)n2)CC1 383157157 KXEVVZSCONZEPQ-SNVBAGLBSA-N 236.319 1.132 0 50 BDAA O=C(O)c1cccc(N2CCCCCC2=O)n1 213566812 ZUPVDUUJNNVETG-UHFFFAOYSA-N 234.255 1.687 0 50 BDAA Cc1cscc1C(=O)Nc1nncn1C 127070189 UCGCOQCZYGILBX-UHFFFAOYSA-N 222.273 1.437 0 50 BDAA OC[C@H]1CCCC2(CCC3(CC2)OCCO3)O1 953119732 MPRDAEBEUGBUII-LLVKDONJSA-N 242.315 1.604 0 50 BDAA COC(=O)c1cnccc1C(F)(F)F 163213 RFUABQNZKSSKRX-UHFFFAOYSA-N 205.135 1.887 0 50 BDAA CCc1ccc(N2CC(=O)N(C)C2=S)cc1 465993 LVLNCZQLTVMIOP-UHFFFAOYSA-N 234.324 1.812 0 50 BDAA CN(Cc1ccccc1)C(=O)C1CCNCC1 2513491 KCGJGWKYMLRMOM-UHFFFAOYSA-N 232.327 1.645 0 50 BDAA COc1cc(-c2cncc(O)c2)c(=N)[nH]c1C 2356153240 YAAJMDDALTVSIW-UHFFFAOYSA-N 231.255 1.579 0 50 BDAA C[C@@H](C(=O)NC1(C(=O)O)CC1)c1cccs1 133824059 RZIMQPIRJHCXAA-SSDOTTSWSA-N 239.296 1.585 0 50 BDAA COc1ccc(-c2cc(C(=O)O)n[nH]2)cc1OC 6848842 OQDOERKDGCEBFR-UHFFFAOYSA-N 248.238 1.792 0 50 BDAA NC(=O)C[C@H]1CCCN(c2ccc(F)cn2)C1 225821764 UXORACFUINVIQC-SECBINFHSA-N 237.278 1.313 0 50 BDAA C[C@H](O)CN(C[C@H](C)O)C[C@H]1C[C@H]2C=C[C@H]1C2 101830826 RFSOTBUZJUNKFT-HTVCTNPSSA-N 239.359 1.262 0 50 BDAA CC(C)(C)OC(=O)N1CCS[C@@H](CO)C1 113531436 AXZDMSKEPOXUIO-MRVPVSSYSA-N 233.333 1.331 0 50 BDAA CCOC(=O)Cc1nc(Cl)cc(Cl)n1 66351495 BVWJBJVHLJIVST-UHFFFAOYSA-N 235.070 1.889 0 50 BDAA CCN(CC)c1cc(C)nc2ncnn12 2202 GSNOZLZNQMLSKJ-UHFFFAOYSA-N 205.265 1.279 0 50 BDAA biogenic,world O=Cc1nc2ccccn2c1Br 3844537 VNMNVHMREWEMQR-UHFFFAOYSA-N 225.045 1.909 0 50 BDAA biogenic,in-vitro Cc1ccc(NCCSc2ncn[nH]2)nn1 32592815 ZPZCYZQPHFOBMM-UHFFFAOYSA-N 236.304 1.107 0 50 BDAA CC(=O)O[C@@H]1CC[C@H](NC(=O)OC(C)(C)C)C1 214196625 SJPDVIOPSKNAJB-VHSXEESVSA-N 243.303 1.995 0 50 BDAA C[C@H]1COCC[C@H]1NC(=O)CC(C)(F)F 335862245 CWROGVCYMIFBRZ-JGVFFNPUSA-N 221.247 1.573 0 50 BDAA Cc1nc2ccc(NC3CC(F)(F)C3)nn2n1 287884846 UOJLERXNKIHKFS-UHFFFAOYSA-N 239.229 1.642 0 50 BDAA COc1ccc(CN2C(=O)CC[C@@H]2O)cc1 196031453 WILVVGIAGPPBKK-NSHDSACASA-N 221.256 1.136 0 50 BDAA Cc1cnc2n1CCN(C(=O)OC(C)(C)C)C2 230822237 PIUWJJZSRAHOTQ-UHFFFAOYSA-N 237.303 1.942 0 50 BDAA N[C@H]1Cc2ccc(Br)cc2NC1=O 238574169 NMRXSNNIBZXOCM-ZETCQYMHSA-N 241.088 1.271 0 50 BDAA CS[C@@H]1CCN(C(=O)CC(F)(F)F)C1 334552617 DNLYJAWRTSSSKE-ZCFIWIBFSA-N 227.251 1.903 0 50 BDAA CN1CCN(C(=O)C[C@@H]2C[C@H]3CC[C@H]2C3)CC1 250393586 PZHKEUKNAJJMOU-AVGNSLFASA-N 236.359 1.587 0 50 BDAA c1c[nH]c([C@H]2CCCN(C3CCOCC3)C2)n1 352344977 IFQIBCBNYCOWCF-NSHDSACASA-N 235.331 1.768 0 50 BDAA CCCN1CC[C@H](CNC(=O)c2cc[nH]c2C)C1 267391371 VBVQZLRDZNCYJR-GFCCVEGCSA-N 249.358 1.785 0 50 BDAA Cc1nccc(NCc2nncn2C(C)C)n1 266342375 IGUHRJBHFDPAJZ-UHFFFAOYSA-N 232.291 1.570 0 50 BDAA CC[C@]1(O)CCCN(Cc2cnc(C)nc2)C1 639385755 VKISALNJOCVBAA-ZDUSSCGKSA-N 235.331 1.522 0 50 BDAA CCCc1cnc(N[C@@H]2CCC(=O)N(C)C2)nc1 823012033 GTAJICAWAHHIJO-LLVKDONJSA-N 248.330 1.462 0 50 BDAA CNC(=O)C[C@H]1CCN(CC2=CCCCC2)C1 670439885 KFNZMLUUELZMBL-CYBMUJFWSA-N 236.359 1.945 0 50 BDAA COc1cc(O)cc(CNCc2ncoc2C)c1 1875284831 PLYWFAUQTXEPFD-UHFFFAOYSA-N 248.282 1.987 0 50 BDAA CCC(CC)[C@@H](N)C1(O)C[C@@H]2CC[C@H](C1)N2C 958528255 LQVIBTOOZPOZCZ-RBKKPWLPSA-N 240.391 1.738 0 50 BDAA CN1CCC(Oc2ccccc2CN)CC1 14001500 KVYUTSVSMUBLEG-UHFFFAOYSA-N 220.316 1.618 0 50 BDAA C[C@H]1CCc2[nH]nc(C(=O)N(C)C)c2C1 895508322 RNTKSYSKNZMVSJ-ZETCQYMHSA-N 207.277 1.236 0 50 BDAA COCCN1CC[C@H](CNC2CCCC2)C1 76461751 SFIBYSBWEYMYQQ-GFCCVEGCSA-N 226.364 1.487 0 50 BDAA Cc1cc(I)cc(N)c1N 203771285 WUOSKQJWBGOHHI-UHFFFAOYSA-N 248.067 1.764 0 50 BDAA CC1(CNc2cccnc2-n2cccn2)COC1 170616175 JGMHQPMPMLHWSE-UHFFFAOYSA-N 244.298 1.716 0 50 BDAA CC(C)c1cc(NC(=O)Nc2ccncn2)[nH]n1 194176751 FTUZWJCAXRNXRT-UHFFFAOYSA-N 246.274 1.967 0 50 BDAA CO[C@H](C)Cn1ccnc1-c1cccnc1O 1875249941 KYGOGQZXGOKIJN-SECBINFHSA-N 233.271 1.686 0 50 BDAA O=C(O)[C@H]1[C@H]2C=C[C@@H]([C@H]3CC[C@@H]32)[C@H]1C(=O)O 101367395 PWUOHXABKPBCCJ-CZGZKWGZSA-N 222.240 1.230 0 50 BDAA CCOC(=O)c1cc(Br)ncc1N 218902649 OKKIWSUPMIAAOE-UHFFFAOYSA-N 245.076 1.603 0 50 BDAA in-vitro CCCC[C@H](C)C(=O)N[C@@H](C)c1nnnn1C 225703652 ULKCVGMNDVTGOR-IUCAKERBSA-N 239.323 1.214 0 50 BDAA C[C@H]1CN([C@@H]2CCC(C)(C)C2)S(=O)(=O)C1 335296943 FIYDJNWZZPXOJA-VHSXEESVSA-N 231.361 1.847 0 50 BDAA CC[C@@](COC)(C(=O)O)n1cc(C2CC2)cn1 1776007027 IQNDJARXOJFLLG-GFCCVEGCSA-N 238.287 1.597 0 50 BDAA Cc1ccnn1CCC(=O)NCc1cccs1 19884470 GFCPXBOOCHWONO-UHFFFAOYSA-N 249.339 1.960 0 50 BDAA Cc1cc(NS(=O)(=O)c2ccccc2)no1 191309 SQNUDFDMVUDDJY-UHFFFAOYSA-N 238.268 1.784 0 50 BDAA aggregator,in-vitro CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)O 56436 ZQEBQGAAWMOMAI-ZETCQYMHSA-N 215.249 1.471 0 50 BDAA biogenic,in-vitro O=C1CNC(=O)c2cc(Cl)ccc2N1 1572314 DUAONSMGNHXBMX-UHFFFAOYSA-N 210.620 1.022 0 50 BDAA in-vitro Fc1cccc(CCNC2=NCCCN2)c1 225528220 GOJKBNMUXHTGRI-UHFFFAOYSA-N 221.279 1.307 0 50 BDAA CC(=O)N1CCN(Cc2ccc(F)cc2)CC1 23282163 NKBLOSZHNWYFAA-UHFFFAOYSA-N 236.290 1.490 0 50 BDAA CCOC(=O)[C@H](Cc1ccccc1)C(C)=O 163859 XDWQYMXQMNUWID-GFCCVEGCSA-N 220.268 1.997 0 50 BDAA endogenous,in-man C[C@@H]1Cc2c([nH]c3ccccc23)C(=O)N1 188554 XYSYHCDITGMJMX-SSDOTTSWSA-N 200.241 1.842 0 50 BDAA COC(=O)C1CCC(C(=O)OC)CC1 388457 LNGAGQAGYITKCW-UHFFFAOYSA-N 200.234 1.139 0 50 BDAA CC(=O)Oc1ccc(C(=O)O)c(OC(C)=O)c1 389338 GZVIEFAFWBQDLQ-UHFFFAOYSA-N 238.195 1.235 0 50 BDAA biogenic COc1cc2ccn3cnnc3c2cc1OC 399766 ZTBGCDFKOGILGZ-UHFFFAOYSA-N 229.239 1.900 0 50 BDAA C[C@@H](O)CN(C[C@@H](C)O)c1ccccc1 1655740 FKOMNQCOHKHUCP-GHMZBOCLSA-N 209.289 1.255 0 50 BDAA Cc1ccc(NC(=O)CSCCO)cc1C 2143847 MNZKLSNFRAHYPY-UHFFFAOYSA-N 239.340 1.967 0 50 BDAA c1ccc(CCc2nc3n(n2)CCNCC3)cc1 2356160177 HAMSJHXZNODRFN-UHFFFAOYSA-N 242.326 1.209 0 50 BDAA CC[C@H]1C[C@H](CSc2ncn[nH]2)OC1=O 8672617 SKDHAHYZAVYUTJ-NKWVEPMBSA-N 227.289 1.239 0 50 BDAA CCc1ccccc1Nc1nncc(O)n1 8741201 SUNWNUQFAZGXND-UHFFFAOYSA-N 216.244 1.883 0 50 BDAA CC(C)Oc1cccc(CCN[C@@H](C)CO)c1 65370849 SYCPLADPOYLGCG-LBPRGKRZSA-N 237.343 1.987 0 50 BDAA CCOC(=O)c1cc2nc(C)cc(C)n2n1 66347824 KWCCLKBQTWLQEW-UHFFFAOYSA-N 219.244 1.523 0 50 BDAA C[C@]1(NC(=O)OCc2ccccc2)CCNC1 59912943 RHHCLMKILIIQLR-ZDUSSCGKSA-N 234.299 1.665 0 50 BDAA Cc1ncsc1CNCc1cn(C)cn1 308940641 UUPUWFUSEHXNRG-UHFFFAOYSA-N 222.317 1.475 0 50 BDAA NC(=O)c1c(N)cccc1Br 116368790 AFUSFTKHJJAFNH-UHFFFAOYSA-N 215.050 1.130 0 50 BDAA O=Cc1cccc(OCCCN2CCOCC2)c1 21953596 REBMYEPAUNCQQR-UHFFFAOYSA-N 249.310 1.600 0 50 BDAA Cc1nc[nH]c1CN(C)CC1(CO)CCCC1 65409300 JRJSGWNAJWDHGT-UHFFFAOYSA-N 237.347 1.703 0 50 BDAA O=[P@@](O)(c1ccccc1)[C@H]1CCCCN1 20806074 UWVCMXAROKJDNV-NSHDSACASA-N 225.228 1.682 0 50 BDAA CNC(=O)N(C)c1nnc(C(C)(C)C)s1 43452 HBPDKDSFLXWOAE-UHFFFAOYSA-N 228.321 1.611 0 50 BDAA biogenic,in-vitro COC(=O)[C@H](C)CNCc1ccccc1 163433 AMFQVMBTZNGVDU-SNVBAGLBSA-N 207.273 1.585 0 50 BDAA in-vitro CCOC[C@H]1CCCN(C(=O)/C=C/COC)C1 253419725 CAUKYIFYRTVGCA-PZBABLGHSA-N 241.331 1.464 0 50 BDAA CN(C)C(=O)CN1CCc2ccccc2C1(C)C 328592516 XPYRLARDVYBPIY-UHFFFAOYSA-N 246.354 1.868 0 50 BDAA CCOC(=O)[C@@H](c1ccccc1)N1CCOCC1 32220464 OIUQKKNLLSEGIY-CYBMUJFWSA-N 249.310 1.623 0 50 BDAA O=C(CO)Nc1cc(Cl)c(O)cc1F 335966008 CVNSNLACZCCRGU-UHFFFAOYSA-N 219.599 1.116 0 50 BDAA COC(CN1Cc2ccccc2C1)OC 85351435 QWDQPGAHCGVYDZ-UHFFFAOYSA-N 207.273 1.621 0 50 BDAA OC1(CSc2ccncc2)CCNCC1 87970078 USXNCGPVQDUZJT-UHFFFAOYSA-N 224.329 1.288 0 50 BDAA Nc1cc(Br)c(F)c(F)c1N 85471895 BOQXFEVROLOZHE-UHFFFAOYSA-N 223.020 1.892 0 50 BDAA O=S1(=O)C=C(N2CCCC2)CCC1 196316145 PICLCKYILBUHAO-UHFFFAOYSA-N 201.291 1.132 0 50 BDAA Cc1cnc(C(=O)N2CCC=C(F)C2)o1 291862539 VVXFRSAJSYYXCS-UHFFFAOYSA-N 210.208 1.682 0 50 BDAA COc1ncccc1-c1ncc2ncn(C)c2n1 1239856765 VXDPFLGLSKSZPL-UHFFFAOYSA-N 241.254 1.434 0 50 BDAA CC(C)OC[C@H](O)CN(C)Cc1nccs1 267071720 VVYIONRPDQHXMD-SNVBAGLBSA-N 244.360 1.361 0 50 BDAA C[C@H]1CCN(C(=O)c2n[nH]c3c2CCC3)[C@@H]1C 267581750 COGCATSZHXEXAS-DTWKUNHWSA-N 233.315 1.769 0 50 BDAA O=C1[C@H]2[C@H]3C=C[C@@H]4[C@@H]3[C@H]3[C@H]2[C@@H]1[C@@H]1CC(=O)[C@@H]4[C@@H]13 257355533 BCUZMZGSYPKKDL-CWPPJDJCSA-N 226.275 1.315 0 50 BDAA COc1ccc(N[C@H](C)[C@@H]2CCOC2)cn1 183860235 OEAQWMVLIQTNMT-NXEZZACHSA-N 222.288 1.927 0 50 BDAA Brc1ncnn1CC1CC1 667414623 ILWKBKRMLLVIHX-UHFFFAOYSA-N 202.055 1.451 0 50 BDAA C=CC(=O)N1CC2(CCOCC2)[C@H]1C(C)C 863971488 VHNKJYZUGKVCDH-GFCCVEGCSA-N 223.316 1.836 0 50 BDAA CC(C)(C)OC(=O)N1CCS[C@@H]1CC(=O)O 958528832 WDLNGGVWTABTTN-SSDOTTSWSA-N 247.316 1.771 0 50 BDAA CCC(CC)[C@H](N)C1(O)C[C@@H]2CC[C@H](C1)N2 958528258 PHNBYBSNDZJDNE-FXJUQPSGSA-N 226.364 1.395 0 50 BDAA Cc1ccc(S(N)(=O)=O)c2ncccc12 1772717180 DOHLBXSSOVDGLP-UHFFFAOYSA-N 222.269 1.191 0 50 BDAA C=CC(=O)N1CCN(CCC)C(=O)C1(C)C 1336703312 YPCDSGGZUDZURN-UHFFFAOYSA-N 224.304 1.032 0 50 BDAA C=CC(=O)N1CCN(Cc2ccc(F)cc2)CC1 1775952773 OFGLNMZSQSMEJY-UHFFFAOYSA-N 248.301 1.656 0 50 BDAA C[C@@H]1CCCN(C(=O)c2ccc3n[nH]cc3n2)C1 1775987617 KAGBXLXSZFDLNC-SECBINFHSA-N 244.298 1.830 0 50 BDAA C=CC(=O)NC[C@@H](O)Cc1ccc(F)cc1 1776003326 JGHIHXWCHGHCGH-NSHDSACASA-N 223.247 1.031 0 50 BDAA Cc1ccsc1[C@@H]1N[C@H](C(=O)O)CS1 82616 DLPBHIQCNCYXEB-POYBYMJQSA-N 229.326 1.845 0 50 BDAA in-vitro Cc1c(F)cccc1NC(=O)CCC(=O)O 620152 UJSIECTWJOZMIT-UHFFFAOYSA-N 225.219 1.937 0 50 BDAA CC(=O)c1cnc(N[C@H]2CC[C@H](O)CC2)nc1C 1704330834 KTNMUIVYEINDOT-XYPYZODXSA-N 249.314 1.703 0 50 BDAA COC(=O)/C(=C/c1ccc(O)c(OC)c1)OC 3106189 OIUQDCJZLDBKAP-XFFZJAGNSA-N 238.239 1.561 0 50 BDAA Oc1n[nH]c(CN2[C@H]3CCC[C@H]2CC3)n1 329289874 NCCKWYMKUCMXGT-YUMQZZPRSA-N 208.265 1.027 0 50 BDAA O=C(O)CCNCCCCC(F)(F)F 130609276 LEFMEPUYRVIEIE-UHFFFAOYSA-N 213.199 1.783 0 50 BDAA CN(CCO)Cc1cn(C2CCCCC2)nn1 656439714 UYEHJGUQARXUHE-UHFFFAOYSA-N 238.335 1.207 0 50 BDAA Cn1nccc1C(=O)NCc1ccc(O)cc1 133830647 MJSCFWZSVZHVHA-UHFFFAOYSA-N 231.255 1.056 0 50 BDAA CCO[C@@H]1CCCN(C(=O)[C@@H]2CCC[C@H]2N)C1 250524783 QQWJPRVNTDSSPR-IJLUTSLNSA-N 240.347 1.141 0 50 BDAA OCCNc1ccc(C(F)(F)F)cn1 19094061 OAKBSTWYSVHIJW-UHFFFAOYSA-N 206.167 1.505 0 50 BDAA in-vitro O=C(Nc1ccccc1)C1=COCC[S@@]1=O 1875390531 FIKMLODPHMNTEU-INIZCTEOSA-N 237.280 1.245 0 50 BDAA CCN(CC)S(=O)(=O)c1ccccc1N 20155277 FWNGNMWNTIIKRE-UHFFFAOYSA-N 228.317 1.299 0 50 BDAA in-vitro NC(=O)c1cccn2cc(C(F)(F)F)nc12 1624034657 VYHBSCFPYMWLNL-UHFFFAOYSA-N 229.161 1.452 0 50 BDAA C[C@@H](c1nnc2n1CCSCC2)n1ccnc1 1775978721 VBYYOWMDHQSBQI-VIFPVBQESA-N 249.343 1.373 0 50 BDAA NC(=O)Nc1ccc(N2CCCC2=O)cc1 20436846 LQAKJWNFBZCFBT-UHFFFAOYSA-N 219.244 1.304 0 50 BDAA CCc1nc(-c2ccccc2)cc(=O)[nH]1 13108275 CEYSKKBCEBTBFF-UHFFFAOYSA-N 200.241 1.999 0 50 BDAA CCOC(=O)c1cc(C)n(CCC(=O)O)c1C 16578109 ZMEURRCNVLHWSR-UHFFFAOYSA-N 239.271 1.756 0 50 BDAA Cc1cccc([C@H](O)CN(C)Cc2cnc[nH]2)c1 930917226 VCVCMQVUYZQJRD-CQSZACIVSA-N 245.326 1.884 0 50 BDAA NC[C@@H]1CC[C@H](NC(=O)NCc2ccccc2)C1 307647104 CIOBMRBHBUYTBA-OLZOCXBDSA-N 247.342 1.613 0 50 BDAA Cc1cc([C@@H]2CCCN(C[C@H]3CCOC3)C2)n[nH]1 685939589 SGJPJTTUMCQXNR-CHWSQXEVSA-N 249.358 1.934 0 50 BDAA OC[C@H]1c2ccccc2CCN1[C@H]1CCOC1 685939742 JXIGOEAJPYWIOG-JSGCOSHPSA-N 233.311 1.367 0 50 BDAA COC1(CNc2nc(C)cc(O)n2)CCCC1 1339731386 YBWPJYMJUFNVNC-UHFFFAOYSA-N 237.303 1.862 0 50 BDAA CS(=O)(=O)c1cnc(-c2ccccc2)nc1N 1402869 GGWWQTKUKXBBHK-UHFFFAOYSA-N 249.295 1.129 0 50 BDAA NS(=O)(=O)c1ccc(-c2ccccn2)s1 2577521 GBXCMGQOAFLRPE-UHFFFAOYSA-N 240.309 1.458 0 50 BDAA C[C@H](c1nnc2n1CCSCC2)n1cccn1 2356144663 IAURGIVDESEQPG-SECBINFHSA-N 249.343 1.373 0 50 BDAA O=C(Nc1cccnc1)c1cnsn1 9668631 MBZADTWKYNJKDT-UHFFFAOYSA-N 206.230 1.185 0 50 BDAA c1ccc2nc(NC[C@H]3CNCCO3)cnc2c1 134265164 PQJMDIVOYGFLSB-SNVBAGLBSA-N 244.298 1.030 0 50 BDAA OCc1c[nH]c2ncc(Br)nc12 115941919 SSMZHWLBKAFZMR-UHFFFAOYSA-N 228.049 1.213 0 50 BDAA CC(=O)N1CCN(C2CCCCC2)CC1 12379402 HOHAKIGCFPDJJI-UHFFFAOYSA-N 210.321 1.483 0 50 BDAA CCOCCC(=O)NC[C@H]1CCN(C2CC2)C1 77448863 NTZQRKAGPPGBGS-LLVKDONJSA-N 240.347 1.014 0 50 BDAA Cc1c(NC(=O)C2CC3(CCC3)C2)nnn1C 335354421 DFOKTZKUPDCANE-UHFFFAOYSA-N 234.303 1.642 0 50 BDAA Cn1cncc1Cc1noc(C(C)(C)F)n1 336025302 DTZLIDYZTAZLBH-UHFFFAOYSA-N 224.239 1.599 0 50 BDAA COC(=O)CC12C[C@H]3C[C@@H](CC(O)(C3)C1)C2 137668742 RDTPBYXLOMZLMK-ITSCGTHASA-N 224.300 1.881 0 50 BDAA Nc1ncnc2cc(C(F)(F)F)cnc12 145367647 NLUFEIHYKYCWOX-UHFFFAOYSA-N 214.150 1.626 0 50 BDAA O=C(O)CCSc1ncc(Cl)cn1 95099999 XJFOPKCVNXERAA-UHFFFAOYSA-N 218.665 1.697 0 50 BDAA CC(C)(C)OC(=O)N1CC(F)(F)[C@H]2NC[C@@H]21 95630800 XLTKDPRBZWJZEZ-BQBZGAKWSA-N 234.246 1.213 0 50 BDAA O=C1COc2ncc(Br)cc21 237971098 DJBBSZMKPYGOAS-UHFFFAOYSA-N 214.018 1.419 0 50 BDAA COC(=O)C1(c2ccc(OC)cc2)CC1 97756834 VEXWRCXKFLTYRZ-UHFFFAOYSA-N 206.241 1.900 0 50 BDAA CC(=O)NC(C)(C)C[C@H](C)NCc1cc[nH]n1 534588312 HFJJAAICHXHCOW-VIFPVBQESA-N 238.335 1.193 0 50 BDAA C[C@H](C(N)=O)N1C[C@@H]2CCCCCC[C@H]21 369450157 BOZRNHAQKWLPIJ-OUAUKWLOSA-N 210.321 1.515 0 50 BDAA C[C@@H]1[C@@H](N)CN1C(=O)OCc1ccccc1 710676212 RWBYPDNMIKUZTG-KOLCDFICSA-N 220.272 1.355 0 50 BDAA CN(CC1(C)COC1)C(=O)Cc1cccnc1 584885832 QSTZTSZZMGXZHC-UHFFFAOYSA-N 234.299 1.119 0 50 BDAA O=S(=O)(c1ccccc1Cl)N1CC1 757186995 HZAITUPQPZZEKF-UHFFFAOYSA-N 217.677 1.344 0 50 BDAA Cc1cc(NC(=O)NC[C@H]2CCS2)on1 1875270047 WYKJFKVBZHIKBN-SSDOTTSWSA-N 227.289 1.610 0 50 BDAA Cc1cccc(CNc2cnc(=N)[nH]c2)c1 1875325065 HMPPKSAWRKSJQR-UHFFFAOYSA-N 214.272 1.810 0 50 BDAA CCC(CC)[C@H](N)[C@]1(O)CCSC1 958527847 GQEIZMJGIAGARZ-UWVGGRQHSA-N 203.351 1.618 0 50 BDAA Nc1ccc(-n2ccccc2=O)cc1F 44126976 FEBPTQSSHLOHEK-UHFFFAOYSA-N 204.204 1.559 0 50 BDAA in-vitro C=CC(=O)N[C@@H]1CCC[C@]23OCC[C@H]2C[C@@H]13 1775996969 OROHDPXEUNKNGI-KQXIARHKSA-N 221.300 1.636 0 50 BDAA COc1ccc(OC)c(CN2CCOCC2)c1 19633452 XFRRIOIVGSBFDQ-UHFFFAOYSA-N 237.299 1.536 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@@H]2C[C@H](O)C[C@@H]21 169804210 JOQARDREEYWBHS-UTLUCORTSA-N 227.304 1.767 0 50 BDAA in-vitro Cc1ccc2ncnc(N3CC(CO)C3)c2c1 170594366 UGIFJBDUOOJUND-UHFFFAOYSA-N 229.283 1.367 0 50 BDAA C[C@@H](Cc1ccccc1F)NCc1ncnn1C 188095345 INDKRQOSAZPUPV-JTQLQIEISA-N 248.305 1.675 0 50 BDAA O=c1ccc(F)cn1Cc1cc(C2CC2)no1 664017292 VQAUPGBIXDBRRK-UHFFFAOYSA-N 234.230 1.901 0 50 BDAA CON(C)CCNC(=O)C[C@@H]1C[C@H]2CC[C@H]1C2 584908712 DCIMCWLJAITSNQ-SRVKXCTJSA-N 240.347 1.422 0 50 BDAA CC(C)(NC(=O)CC1CC1)c1ncon1 1456357859 YWQVGMOLRPUTCV-UHFFFAOYSA-N 209.249 1.221 0 50 BDAA CNC1[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]12 100643783 SSLHAXMFLXPQSV-HTQZYQBOSA-N 212.293 1.071 0 50 BDAA in-vitro C=C(NC(=O)OCc1ccccc1)C(=O)OC 2169463 STFUIEDYPRMRNN-UHFFFAOYSA-N 235.239 1.600 0 50 BDAA in-vitro O=C(O)CN1C[C@@H](c2ccccc2)CC1=O 2193591 IBYVEHXQCORQKW-JTQLQIEISA-N 219.240 1.087 0 50 BDAA in-vitro COC(=O)[C@H](CC(=O)O)Cc1ccccc1 2243691 BUNMUVFKMIOEQU-JTQLQIEISA-N 222.240 1.493 0 50 BDAA in-vitro c1cncc(CCN[C@@H]2C[C@@H]3OCCC[C@@H]32)c1 1615605924 PIANZDNPEPHQGU-MCIONIFRSA-N 232.327 1.781 0 50 BDAA O=C(O)CCCNC(=S)NC1CCCCC1 12343514 XEQBEDCTXUFALE-UHFFFAOYSA-N 244.360 1.648 0 50 BDAA NS(=O)(=O)c1cccc2ccccc12 616529 ZFIFHAKCBWOSRN-UHFFFAOYSA-N 207.254 1.487 0 50 BDAA in-vitro O=C(O)[C@@H]1CCCN(C(=O)C2CC2)CC1 257749687 ZRDRWUBJNFAEKV-SECBINFHSA-N 211.261 1.110 0 50 BDAA CCNc1ccnc(NCc2cnc(C)cn2)n1 65468815 MCXSYQLHGWEGHA-UHFFFAOYSA-N 244.302 1.619 0 50 BDAA CCn1cncc1CN(C)C[C@@H]1CCCN1C 421408448 LGGMIAAXCHQBNR-LBPRGKRZSA-N 236.363 1.429 0 50 BDAA O=C([C@H]1CCC(O)=N1)N1CCCCCO1 329940777 UQHAXXSJSYLKNV-MRVPVSSYSA-N 212.249 1.049 0 50 BDAA COc1nccnc1NCC[C@H]1CCCOC1 534587225 GBTMTUUGJLSHCB-SNVBAGLBSA-N 237.303 1.714 0 50 BDAA Cc1[nH]nc(C(=O)NCC2CC2)c1C(F)(F)F 905783624 OIRROHUFYWBULA-UHFFFAOYSA-N 247.220 1.877 0 50 BDAA N[C@H](CC(=O)O)Cc1cccc(Cl)c1 2385917 IWIJTZNQNXPKGN-VIFPVBQESA-N 213.664 1.685 0 50 BDAA CN(C)c1nccnc1-c1ccc(CCN)cc1 2356163956 YHJXFANIYHOLQI-UHFFFAOYSA-N 242.326 1.711 0 50 BDAA Cc1nnc(C)n1N[C@@H]1OC(=O)c2ccccc21 4857745 JKUXVNBMGLJBHA-LLVKDONJSA-N 244.254 1.308 0 50 BDAA Cc1cc(-c2nnc(S)n2C2CC2)n(C)n1 8549342 SORMJJRAVUIWDU-UHFFFAOYSA-N 235.316 1.611 0 50 BDAA OC12CC3C[C@@H](C1)C1(NCCS1)[C@@H](C3)C2 100732314 CVRGPYJEPQFMMH-SJZSRGDHSA-N 225.357 1.590 0 50 BDAA COc1cc(-c2cc(=O)n3nccc3[nH]2)ccn1 102290155 ARFHRBODXIGULE-UHFFFAOYSA-N 242.238 1.093 0 50 BDAA COCc1noc(Cn2ncc3ccccc32)n1 20149068 ZNDXHMILBUFNTP-UHFFFAOYSA-N 244.254 1.614 0 50 BDAA CC(C)c1nccn1CCCN[C@@H](C)CO 65507993 KYJTWOOVPHBJQB-NSHDSACASA-N 225.336 1.367 0 50 BDAA Cc1cc(/C=C2/SC(=O)NC2=O)c(C)n1C 12407085 PPHSZPFRTTXAHG-WEVVVXLNSA-N 236.296 1.966 0 50 BDAA CN(C)c1ccncc1Br 35803550 FPSWXPXRLCSGIV-UHFFFAOYSA-N 201.067 1.910 0 50 BDAA c1ccc(CN2CC[C@@H]3CNC[C@H]32)cc1 32915226 LODPYENASSOOBD-CHWSQXEVSA-N 202.301 1.480 0 50 BDAA CC(C)N(C)C(=O)c1ccnc(-n2cncn2)c1 330601184 GENSUPQDOYOPMB-UHFFFAOYSA-N 245.286 1.143 0 50 BDAA CCOC(=O)CN1C[C@H](c2ccccc2)CC1=O 39252142 GLCIFTVZMWHJBE-GFCCVEGCSA-N 247.294 1.566 0 50 BDAA CC(=O)Nc1ccc([S@@](C)=O)c(F)c1 173215834 UQENPNABJYOOEF-CQSZACIVSA-N 215.249 1.522 0 50 BDAA CCc1ccc(-c2nccn2CC(=O)OC)nc1 71639554 YPYZFDROYRSBDX-UHFFFAOYSA-N 245.282 1.681 0 50 BDAA CC1(C)CN(c2ncnc3[nH]ccc23)CCO1 339130961 AXWPODAXLSQUIU-UHFFFAOYSA-N 232.287 1.573 0 50 BDAA COC(=O)c1cc(OC)ncc1Br 47202556 HSPQMLCPRUPXSD-UHFFFAOYSA-N 246.060 1.639 0 50 BDAA COc1cc(F)ccc1-c1cnn(CCO)c1 426401947 QLJBOWSULICQSJ-UHFFFAOYSA-N 236.246 1.690 0 50 BDAA CCC1(O)CN(C(=O)OCc2ccccc2)C1 84358526 WZZAGMKRKYZLFT-UHFFFAOYSA-N 235.283 1.780 0 50 BDAA CC(C)[C@@H](N)C(=O)Nc1cnc2c(c1)CCCC2 335058618 KABCRMMEGLVYFX-CYBMUJFWSA-N 247.342 1.882 0 50 BDAA CCn1cc(CN(C)c2nnc(C3CC3)o2)cn1 95366968 CVKBINPQUMXPMX-UHFFFAOYSA-N 247.302 1.800 0 50 BDAA Cn1ccc(C(=O)N2CCC[C@@H]2CF)c1 294024097 JPDPTIJDNCYRCR-SNVBAGLBSA-N 210.252 1.599 0 50 BDAA CCOC(=O)c1ccc2cn(C(C)=O)nc2c1 242723154 YELHQARABGQFEH-UHFFFAOYSA-N 232.239 1.873 0 50 BDAA CC1(C)CCN(C2CC(C(=O)O)C2)CC1 259423110 ZPTFXOKJEDIFBT-UHFFFAOYSA-N 211.305 1.972 0 50 BDAA CCOC(=O)c1cn2ncnc(OC)c2c1C 498050923 QZXLOFAWJIABOR-UHFFFAOYSA-N 235.243 1.223 0 50 BDAA CCNC(=O)c1[nH]c(-c2cccnc2)nc1C 1875280965 IZZYFMAEQGIDFY-UHFFFAOYSA-N 230.271 1.530 0 50 BDAA CCOC(=O)CN(C(C)=O)c1ccc(C)cc1 168880077 KCORPJIXLFVKDB-UHFFFAOYSA-N 235.283 1.911 0 50 BDAA CCCN1CCC[C@H](C(=O)N2CC=CCC2)C1 887268888 XIFYOPGLGKFAPE-ZDUSSCGKSA-N 236.359 1.897 0 50 BDAA COC(=O)c1nccc(Br)n1 84193654 WOCGLGITKPNEFI-UHFFFAOYSA-N 217.022 1.026 0 50 BDAA in-vitro OCc1ccnc(-c2cc(CO)ccn2)c1 38313165 RRXGRDMHWYLJSY-UHFFFAOYSA-N 216.240 1.128 0 50 BDAA in-vitro COCC(C)(C)NC(=O)Cc1cccc(N)c1 167116618 KCDKLZJLMKMOHJ-UHFFFAOYSA-N 236.315 1.353 0 50 BDAA CSC[C@H](C)C(=O)N[C@@H](C)c1cc(O)n[nH]1 585131548 YXTQOAUWRBZRAH-BQBZGAKWSA-N 243.332 1.292 0 50 BDAA O=C(c1cc(Cl)c[nH]1)N(CCO)C1CCC1 222169243 VKTHMZRERLUCBR-UHFFFAOYSA-N 242.706 1.655 0 50 BDAA COCCCN(CCO)c1ncc(C)s1 195281142 RURFDMSZFPPEGU-UHFFFAOYSA-N 230.333 1.287 0 50 BDAA CCc1c(C)nn(C)c1NC(=O)c1[nH]cnc1C 1529090055 FDOFJZAQQORMGZ-UHFFFAOYSA-N 247.302 1.575 0 50 BDAA N=c1cc(-c2nccn2[C@H]2CCOC2)cc[nH]1 1857729697 IBUWFAXLHPCDRK-JTQLQIEISA-N 230.271 1.319 0 50 BDAA COc1cc(-c2ccccc2O)ncn1 209735 PSYHDLXCTLOFBM-UHFFFAOYSA-N 202.213 1.858 0 50 BDAA N#Cc1ccc(C(O)(O)C(F)(F)F)cc1 223134875 MPZWKKOEOIBWPL-UHFFFAOYSA-N 217.146 1.258 0 50 BDAA C=CC(=O)N1CCO[C@@H](c2ccco2)C1 848979687 XYOOCIHEYGDGHH-SNVBAGLBSA-N 207.229 1.366 0 50 BDAA CN1CCN(C(=O)c2ccc(F)cc2F)CC1 20220120 HHUFNPJHZYXGIV-UHFFFAOYSA-N 240.253 1.352 0 50 BDAA Cc1cc(C(N)=O)c(N2CC[C@@H]2C)nc1C 1704325826 SVOUALVIMGIVLD-QMMMGPOBSA-N 219.288 1.396 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@@H]2C[C@H](O)C[C@H]21 110275924 JOQARDREEYWBHS-KXUCPTDWSA-N 227.304 1.767 0 50 BDAA in-vitro COC(=O)[C@@H]1C2C[C@@H]3C[C@H](C2)CC1(N)C3 1875382712 MXFRWKHZLUKCNH-POUFUNEPSA-N 209.289 1.313 0 50 BDAA C[C@@H](C(=O)N1CC(O)C1)c1ccccc1F 156327971 HXHGEDMTXNXGKX-MRVPVSSYSA-N 223.247 1.132 0 50 BDAA NCc1noc(-c2c(F)cccc2F)n1 29866040 DTUIHQZCUJWJDJ-UHFFFAOYSA-N 211.171 1.474 0 50 BDAA in-vitro O=C1C=CC(=O)N1CCc1ccccc1 71274 YDGBGLKCFQULNS-UHFFFAOYSA-N 201.225 1.154 0 50 BDAA in-vitro Cc1ncc(I)[nH]1 2583967 SEDSLMWYUQACGR-UHFFFAOYSA-N 208.002 1.323 0 50 BDAA in-vitro Cc1cnc(NS(=O)(=O)CCC2CC2)cn1 903656066 MJDRLMLGKDLVQA-UHFFFAOYSA-N 241.316 1.327 0 50 BDAA C[C@@H]1OCCN(C(=O)[C@H](N)c2ccccc2)[C@H]1C 157531081 UUAVANWXXWCDMM-GMXVVIOVSA-N 248.326 1.322 0 50 BDAA Cc1ccc(NC(=O)C[C@H](C)N)c(O)c1 261564441 COCCUMXWMLZIKW-QMMMGPOBSA-N 208.261 1.376 0 50 BDAA COCCC1CCN(C(=O)c2ncc[nH]2)CC1 529629887 OBVBUMCQHRKPEW-UHFFFAOYSA-N 237.303 1.298 0 50 BDAA COC1(C(=O)NCc2cccc(C(=O)O)c2)CC1 888098159 BXRDNAQCVJMNHN-UHFFFAOYSA-N 249.266 1.180 0 50 BDAA O=C(Nc1cnn[nH]1)[C@@H]1CC[C@H]2C[C@H]2CC1 935595000 RJVBIUJHRSLNOA-AYMMMOKOSA-N 220.276 1.570 0 50 BDAA O=S(=O)(O)[C@@H](O)c1cccc2ccccc12 2163991 DSGWTKWZXFRFFX-LLVKDONJSA-N 238.264 1.719 0 50 BDAA COC(=O)c1cc(C=O)n2c(C=O)cccc12 2384222 ROYXGFIJSNOFGY-UHFFFAOYSA-N 231.207 1.351 0 50 BDAA NC(=O)COc1ccc(F)c(Cl)c1 3524779 LVCWIJSQBFYZHT-UHFFFAOYSA-N 203.600 1.343 0 50 BDAA CC[C@@H]1C(=O)c2ccccc2N(C)C1=O 4473045 AWMOAGYFLBIPSM-MRVPVSSYSA-N 203.241 1.872 0 50 BDAA C[C@@H]1CCN2C(=O)N(c3ccncc3)C(=O)[C@@H]2C1 225453587 GINHXQKVBHUJIY-KOLCDFICSA-N 245.282 1.649 0 50 BDAA O=C(O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)N1CCCC1 100001788 VDQJAWYQRNBTCR-MMWGEVLESA-N 235.283 1.132 0 50 BDAA CC[C@]1(C)C[C@H]1C(=O)N1CCC[C@@H](CNC)C1 247446752 YHZRBPQGMYFBOG-SGMGOOAPSA-N 238.375 1.881 0 50 BDAA COC[C@H](C)NC1CCC2(CCNCC2)CC1 67726552 DOGCZUJGQWUXKW-LBPRGKRZSA-N 240.391 1.923 0 50 BDAA Cc1ccc(OCC(N)=O)c(-c2cc[nH]n2)c1 67774733 LAKDRRISBNGOBK-UHFFFAOYSA-N 231.255 1.249 0 50 BDAA Cc1cnc(CN2CCC(N)CC2)c(C)c1O 30822962 CKFXYABDTPJXFG-UHFFFAOYSA-N 235.331 1.327 0 50 BDAA CNC(=O)c1ccccc1NC(=O)C1CC1 8723031 UXUREHMRAIJYBZ-UHFFFAOYSA-N 218.256 1.395 0 50 BDAA Cc1cc(=NC(=O)[C@@H]2CCCO[C@H]2C)[nH]nc1C 362437699 OJKUDCVDADQMQA-WDEREUQCSA-N 249.314 1.269 0 50 BDAA O=C(c1ccc(O)cc1F)N1CCCO1 155840950 BQYYHWSOEKCYQB-UHFFFAOYSA-N 211.192 1.309 0 50 BDAA O=C(O)c1cnc(F)c(Br)c1 39326028 VZBMIACXKWJDNS-UHFFFAOYSA-N 219.997 1.681 0 50 BDAA in-vitro O=C(N[C@@H]1CC=CCC1)c1cc(F)c[nH]1 334196644 INRNLPWIKJJUBV-SECBINFHSA-N 208.236 1.992 0 50 BDAA CC1(C(=O)N[C@@H]2CC[C@@H](F)C2)COC1 335794243 SEHLKNJJBBRUBV-HTQZYQBOSA-N 201.241 1.030 0 50 BDAA C[C@@H]1CC[C@@]2(CCN(Cc3cnnn3C)C2)C1 336560548 KIMFFOOIDYPXEV-DGCLKSJQSA-N 234.347 1.827 0 50 BDAA Nc1nc(Cl)cc(NCc2cccnc2)n1 40067415 VAHYTIPXZUUQEA-UHFFFAOYSA-N 235.678 1.719 0 50 BDAA CCOc1ncc(Br)cc1N 40713878 IQPXDUNQMPRRCP-UHFFFAOYSA-N 217.066 1.825 0 50 BDAA in-vitro CCCC[C@H](Nc1ncnc(C)c1C)C(N)=O 91779596 LTHSDQOPZRPOQL-JTQLQIEISA-N 236.319 1.549 0 50 BDAA c1ccc(CNCCc2cn[nH]c2)cc1 238015268 DQFNAQDMHWCGOA-UHFFFAOYSA-N 201.273 1.742 0 50 BDAA CCCS(=O)(=O)N[C@@H](C)c1ncc(C)[nH]1 534574491 LLYUBTHKCATOIX-QMMMGPOBSA-N 231.321 1.109 0 50 BDAA CC[C@]1(C)CCN(C(=O)c2cc(F)n[nH]2)C1 2325779718 ZMTFOQDOBHETHQ-LLVKDONJSA-N 225.267 1.811 0 50 BDAA C[C@@H](n1ccnc1-c1ccn(C)n1)C(C)(C)O 1940195086 LNOPXDZCEVMNON-SECBINFHSA-N 234.303 1.616 0 50 BDAA C=CC(=O)N1CCC[C@@H](c2ccccn2)C1 863971369 QVKZZZJTQWUNML-LLVKDONJSA-N 216.284 1.974 0 50 BDAA CCOCCC(=O)N(C)C[C@H]1CCCCN1C 584899518 YANGHHALWIVPMF-GFCCVEGCSA-N 242.363 1.356 0 50 BDAA O=C(NCC1CCCCC1)c1ccnnc1 270311582 DOBJPRDJXKICTM-UHFFFAOYSA-N 219.288 1.787 0 50 BDAA Cc1cc2c[nH]nc2cc1[C@@H]1CC[C@H](N)CN1 757207370 AGXTVAYSGVYUNB-JQWIXIFHSA-N 230.315 1.623 0 50 BDAA Oc1ccc2c(c1)CCN(CC13CNC(C1)C3)C2 1875312318 KODRGTGLPGKCRK-UHFFFAOYSA-N 244.338 1.502 0 50 BDAA Cc1[nH]nc(NCc2cnn(C)c2)c1C 886196624 XODJFFDGIGVFNJ-UHFFFAOYSA-N 205.265 1.372 0 50 BDAA C=CC(=O)Nc1ccn(C[C@H]2CCOC2)n1 888098509 JNMFICFWPVXZJT-SECBINFHSA-N 221.260 1.044 0 50 BDAA C=CS(=O)(=O)CCN1CCOC(C)(C)[C@H]1C 1775999632 RRPLNMVAYBKJET-SNVBAGLBSA-N 247.360 1.044 0 50 BDAA C=CC(=O)N[C@H]1CCc2ccccc2OC1 1356521824 YUDTUVLPDMWUQD-NSHDSACASA-N 217.268 1.682 0 50 BDAA COc1ccc(OC)c(Br)n1 74937896 XMCFWNOIAZLZSG-UHFFFAOYSA-N 218.050 1.861 0 50 BDAA in-vitro OCc1ncc(Cl)cc1Br 90411418 RPAYTSWGANTCGM-UHFFFAOYSA-N 222.469 1.990 0 50 BDAA in-vitro COc1cc2c(cc1OC)C(=O)CC=N2 100003455 GOPZXZSDYBVSQO-UHFFFAOYSA-N 205.213 1.993 0 50 BDAA in-vitro Cc1cn2cc(Br)ncc2n1 40448549 XAGXDXBNVFYZNV-UHFFFAOYSA-N 212.050 1.800 0 50 BDAA in-vitro CC(C)(CCN1CC[C@H](C(N)=O)C1)C1CC1 585090623 CCNZJOCNCUEXCC-JTQLQIEISA-N 224.348 1.620 0 50 BDAA CCC(C)(C)C(=O)C(=O)NCCc1ccccn1 585122093 NIFBOOYOJSZXLT-UHFFFAOYSA-N 248.326 1.746 0 50 BDAA CO[C@@H]1CCCN(C(=O)Nc2ccncn2)C1 194152105 ZHDXBQBUWOFNRK-SECBINFHSA-N 236.275 1.119 0 50 BDAA COc1cc(-c2nccn2[C@@H]2CCOC2)ccn1 1857732253 IYWDYMSEOSZAGY-LLVKDONJSA-N 245.282 1.915 0 50 BDAA O=C1NCCC[C@@H]1n1ccnc1C1CCCC1 1875248297 JDUFEAABBQKWSU-NSHDSACASA-N 233.315 1.992 0 50 BDAA Cc1ncc(Cl)c(NCc2n[nH]c(C)n2)n1 1704313898 NIRBPNABZVQZKF-UHFFFAOYSA-N 238.682 1.477 0 50 BDAA COCCC(=O)N1CCC[C@@]2(CCC[C@H]2O)C1 1704331042 MWWKETVMGYMQFJ-YPMHNXCESA-N 241.331 1.177 0 50 BDAA CC(C)(C)OC(=O)N1CCC[C@@H]1CCN 2527460 VCYKQOGWPICUKV-SECBINFHSA-N 214.309 1.735 0 50 BDAA in-vitro Cc1ncc(CN(CCO)Cc2cccnc2)[nH]1 1704335309 MWVRJDKIJVMWDZ-UHFFFAOYSA-N 246.314 1.108 0 50 BDAA Cc1ccc(CNc2nc(=O)c(C)n[nH]2)cc1 8927663 NPVNGPDFDGOMFV-UHFFFAOYSA-N 230.271 1.394 0 50 BDAA CNC(=O)[C@H]1[C@H]2CC[C@@]1(c1cncs1)C2 1875288952 MZRNRESXCVIBBP-NMLBEHRDSA-N 222.313 1.557 0 50 BDAA C[C@@H](c1cccc(F)c1)N1CCNCC1 22121072 IWMQSFIWSOPWQP-JTQLQIEISA-N 208.280 1.792 0 50 BDAA in-vitro O=C(O)Cc1ccc(-n2cccn2)cc1 32627914 LFSKFPXFMVLNGR-UHFFFAOYSA-N 202.213 1.499 0 50 BDAA in-vitro CCOC(=O)c1c[nH]c2ncnc(Cl)c12 35269913 PCLIRPRTLSCXET-UHFFFAOYSA-N 225.635 1.788 0 50 BDAA in-vitro C[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1CO 35570893 QNVPXIMDUBAIPY-DTWKUNHWSA-N 215.293 1.482 0 50 BDAA in-vitro Cc1cc(O)cc(=O)n1C[C@@H]1CCCO1 5722051 YMVNVVNYFUMEBT-JTQLQIEISA-N 209.245 1.041 0 50 BDAA O=C(/C=C/c1ccco1)NC1=NCCS1 12341472 BBEAIGJIRKWZLO-ONEGZZNKSA-N 222.269 1.512 0 50 BDAA Cn1nnc(-c2ccc(Br)cn2)n1 12650305 JANKGNBDRWYWSN-UHFFFAOYSA-N 240.064 1.035 0 50 BDAA Cc1cccc(-n2c(N)cc(=O)[nH]c2=S)c1 18217635 PKMPTXDZDXAWHS-UHFFFAOYSA-N 233.296 1.786 0 50 BDAA CCOC(=O)[C@@]1(CC2CC2)CCCNC1 205361187 IPTOBMOYRIRQTP-GFCCVEGCSA-N 211.305 1.719 0 50 BDAA Cn1cnnc1[C@@H]1CN(C2CCCC2)CCO1 328628260 HBYWURHHKSOKJB-NSHDSACASA-N 236.319 1.131 0 50 BDAA COCC(=O)N1CCc2[nH]c3ccccc3c2C1 12296936 PMHXFMFLKLCCDZ-UHFFFAOYSA-N 244.294 1.699 0 50 BDAA biogenic O=C(Cc1ccccc1F)NC[C@H]1CCCO1 8714194 NKJOSXJBKDJDCS-LLVKDONJSA-N 237.274 1.663 0 50 BDAA C=CCCN(C)c1ccc(C(=O)O)nn1 308808571 PLXRFRXPXCRNRG-UHFFFAOYSA-N 207.233 1.187 0 50 BDAA Cc1cnc(-c2nc3cccc(CN)c3[nH]2)cn1 131454996 TXXUCWVXYQSJCV-UHFFFAOYSA-N 239.282 1.787 0 50 BDAA COc1ccc([C@]2(C)CC(=O)N(C)C2=O)cc1 235399 GMDZFTDSLXTEJR-ZDUSSCGKSA-N 233.267 1.342 0 50 BDAA O=C(Nc1ncccn1)c1ccncc1 474531 BHOATFLJMLXEQN-UHFFFAOYSA-N 200.201 1.124 0 50 BDAA CCc1noc(C)c1C(=O)N1CCCC1 1054518 FMYROTSIDIUQEQ-UHFFFAOYSA-N 208.261 1.781 0 50 BDAA CCCNS(=O)(=O)c1ccc(OC)c(C)c1 2140398 DPQROOWBNNLPLD-UHFFFAOYSA-N 243.328 1.692 0 50 BDAA Cc1ccc(C[C@@]2(C(=O)O)CCCN2)cc1 4241043 SBPRAVICAMGXQI-CYBMUJFWSA-N 219.284 1.744 0 50 BDAA CC1CCN(C(=O)[C@@H]2CCCNC2)CC1 4287442 WKILQTXHVFGERV-LLVKDONJSA-N 210.321 1.245 0 50 BDAA CCSc1nc2nc3c(cn2n1)C(=O)CCC3 8731907 KMYZHWUIIDVAPT-UHFFFAOYSA-N 248.311 1.755 0 50 BDAA COC(=O)c1ccccc1N1C(=O)CCC1=O 8730077 URLBCVBRLDHUGC-UHFFFAOYSA-N 233.223 1.127 0 50 BDAA COC(C)(C)C(=O)N=c1cc[nH]cc1C(C)=O 331011451 SCRUIOXHUAZWEG-UHFFFAOYSA-N 236.271 1.070 0 50 BDAA Cn1nc(C(F)(F)F)c(CO)c1Cl 1389371 FXYZKEABMLECRR-UHFFFAOYSA-N 214.574 1.585 0 50 BDAA in-vitro CN(C)c1ccc(CC(=O)N[C@@H]2CCOC2)cc1 215842192 IVUMOUYTHJPBSK-GFCCVEGCSA-N 248.326 1.200 0 50 BDAA Cc1cc(CNC(=O)c2cc(C)nc(O)c2)on1 180171223 UEEMIULGHICOOL-UHFFFAOYSA-N 247.254 1.322 0 50 BDAA CC1(S(=O)(=O)N[C@H]2CC[C@H](F)C2)CC1 334536396 WIZCCEDZXSFUCJ-YUMQZZPRSA-N 221.297 1.349 0 50 BDAA O=C(NCCc1cn[nH]c1)[C@@H]1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]21 426698229 KWZKOXNUFABWBO-NJZULAAPSA-N 245.326 1.361 0 50 BDAA Oc1cc(-c2cccnc2)cc2c1OCCNC2 91829226 YAWVNCSUNHNWKO-UHFFFAOYSA-N 242.278 1.936 0 50 BDAA CO[C@H](C)CCC(=O)N1CCC(C(=O)O)CC1 182878624 PICZDONCSMXAFE-SECBINFHSA-N 243.303 1.125 0 50 BDAA C[C@H]1C(=O)Nc2cc(-c3ccccc3)nn2C1=O 252489144 JHRPZNHHFPDJBS-QMMMGPOBSA-N 241.250 1.779 0 50 BDAA CCn1nc(-c2ccccc2)nc1C1(CO)CC1 828685324 FEDOBKXDZPEFFK-UHFFFAOYSA-N 243.310 1.989 0 50 BDAA Cc1nnc(N(C)CC2(CO)CCCC2)s1 828686737 FSMRDWYYKTYFBN-UHFFFAOYSA-N 241.360 1.835 0 50 BDAA C=CC(=O)N[C@H](C)[C@H](O)C1CCCCC1 1875368953 SYQZXVFPBVFUMU-SKDRFNHKSA-N 211.305 1.618 0 50 BDAA O=C(N=c1nc(C2CC2)[nH]s1)N1CC=CC1 1875270064 HKEJEPHUIYMTTG-UHFFFAOYSA-N 236.300 1.241 0 50 BDAA O[C@@H]1CCCN(c2ncc(-c3cocn3)cn2)C1 1775994927 TUWDKBSLFZTSRB-SNVBAGLBSA-N 246.270 1.093 0 50 BDAA CCCCCOCC(=O)NC[C@@H]1CCC(=O)O1 585128310 YMBMQXWVKLHCGO-JTQLQIEISA-N 243.303 1.015 0 50 BDAA C[C@@H]1C(=O)N(c2ccncc2)C(=O)N1C1CCC1 170091246 XXAQYEXXAWJFKC-SECBINFHSA-N 245.282 1.791 0 50 BDAA CO[C@H]1CN(C(=O)c2cscn2)CC[C@@H]1C 187939510 ZCVUUGSZYGMRNV-WPRPVWTQSA-N 240.328 1.640 0 50 BDAA Cc1nn(C)cc1CNCC(F)(F)C(F)F 191767128 RJRSWYQXPDUSMO-UHFFFAOYSA-N 239.216 1.719 0 50 BDAA Cc1ccc(O)c(C(=O)NCCCCO)c1 193288978 WEJGTRCKFFTIDS-UHFFFAOYSA-N 223.272 1.203 0 50 BDAA CC1(C)CC(=O)N(Cc2cccnc2)C1=O 193597462 FQEQOMRDXSALDA-UHFFFAOYSA-N 218.256 1.367 0 50 BDAA O=C(CC1=CCCC1)NC[C@H]1CCOC1 1857686575 CKJWANZPTYLLAL-LLVKDONJSA-N 209.289 1.640 0 50 BDAA COc1cccc([C@@H]2C[C@@H]2CNC(C)=O)c1 205189942 JXMIGZBMNNLGOQ-YPMHNXCESA-N 219.284 1.935 0 50 BDAA O=C(O)c1snnc1-c1ccccc1 158951 DQZLGXDVESJWKA-UHFFFAOYSA-N 206.226 1.903 0 50 BDAA in-vitro CCOC(=O)c1cc2c([nH]1)C(=O)C(F)(F)CC2 219863028 QTWFSXVWANPPMS-UHFFFAOYSA-N 243.209 1.956 0 50 BDAA COC(=O)[C@@H]1CCN1C(=O)OC(C)(C)C 15442576 FGWUDHZVEBFGKS-ZETCQYMHSA-N 215.249 1.169 0 50 BDAA in-vitro O=C(NC1CCCCC1)C1CCNCC1 15442038 SUECUXVKMPTLRH-UHFFFAOYSA-N 210.321 1.435 0 50 BDAA in-vitro C=CC(=O)NCc1cccc2cc[nH]c12 1875375310 YRCVKODYNFVIGE-UHFFFAOYSA-N 200.241 1.970 0 50 BDAA CC(C)[C@H](NC(=O)[C@H]1CCC(F)(F)C1)C(N)=O 360551458 UGCZDHHBTRYKDF-YUMQZZPRSA-N 248.273 1.048 0 50 BDAA CC1(CN2C(=O)c3ccccc3C2=O)COC1 34570208 LURDIDJVEDPPTF-UHFFFAOYSA-N 231.251 1.319 0 50 BDAA in-vitro COc1ccc(C(=O)Nc2ccon2)cc1 13745742 KLKPWYNOKSRZEQ-UHFFFAOYSA-N 218.212 1.936 0 50 BDAA Cc1ccc(C(=O)NC2CCN(C)CC2)s1 16604434 UCGHNJZBKPXKFN-UHFFFAOYSA-N 238.356 1.881 0 50 BDAA COc1ccc(C(=O)Nc2nc[nH]n2)cc1OC 5729816 LUOKHWOFYYCYRR-UHFFFAOYSA-N 248.242 1.074 0 50 BDAA CN1CCN(Cc2cccc(N)c2)CC1 19396474 ZGPHZHCPWKOKDX-UHFFFAOYSA-N 205.305 1.016 0 50 BDAA in-vitro C1CN(C23CC4CC(CC(C4)C2)C3)CCN1 19360496 DXYGTOJPNHDXRM-UHFFFAOYSA-N 220.360 1.860 0 50 BDAA in-vitro CC(C)N1CCC(NC(=O)C2CC2)CC1 12382488 MBVVATOWIXECSH-UHFFFAOYSA-N 210.321 1.385 0 50 BDAA O=C(O)c1cc([C@H](O)C(F)(F)F)ccn1 1857778292 VNMYOAQWDOFQNO-LURJTMIESA-N 221.134 1.376 0 50 BDAA CCN1CCN(CCc2ccccc2)CC1 22578859 BVIJISWUEVMWLF-UHFFFAOYSA-N 218.344 1.867 0 50 BDAA CN(C(=O)[C@H]1C[C@H]1C1CC1)C1C[C@@H]2CC[C@H](C1)N2 252516034 PKYOCHKYCMIIDT-AEBFUODCSA-N 248.370 1.774 0 50 BDAA O=C1CC[C@H](C(=O)N2CC[C@H]3CCCC[C@@H]32)N1 685945236 ANUCTJIIJXAYNU-MXWKQRLJSA-N 236.315 1.056 0 50 BDAA Cc1ccc(CCn2nc(C)oc2=O)nc1 888095989 OLBTZUZOSDEJOR-UHFFFAOYSA-N 219.244 1.091 0 50 BDAA Cc1ccc2cc(-c3nc(=O)n(C)[nH]3)ccc2n1 2100556247 JTXDUKMZCFNQCD-UHFFFAOYSA-N 240.266 1.632 0 50 BDAA C[C@@H]1c2c[nH]nc2CC[C@H]1C(=O)NC1CCC1 906610450 MYJQLHJFEYRKJB-WCBMZHEXSA-N 233.315 1.744 0 50 BDAA C[C@@H]1C[C@H]1CCc1nc(-c2cc(=N)[nH]cn2)no1 2332239477 BMUVPICPQGXEFO-HTQZYQBOSA-N 245.286 1.528 0 50 BDAA CNC(=O)Cc1c[nH]c2cccc(O)c12 1857799644 QFIKVOXOMYLMGC-UHFFFAOYSA-N 204.229 1.162 0 50 BDAA CCn1nccc1C(=O)n1nc(C)cc1C 2759629 LNWVUBUHRTZJEQ-UHFFFAOYSA-N 218.260 1.405 0 50 BDAA CC[C@@H]1COCc2nnc(-c3[nH]cnc3C)n21 2356148994 DCLSMSUDYNBQQK-MRVPVSSYSA-N 233.275 1.458 0 50 BDAA Cc1ccc(C)c(OCCCNCCO)c1 2902102 SZZVZNZADDYVOG-UHFFFAOYSA-N 223.316 1.654 0 50 BDAA OCCNCCCOc1cccc(Cl)c1 2902901 RGYVDLICBBNIRJ-UHFFFAOYSA-N 229.707 1.691 0 50 BDAA O=C(CCC(=O)N1CCOCC1)c1ccccc1 3638203 NKHOEIIMKOSLOM-UHFFFAOYSA-N 247.294 1.508 0 50 BDAA O[C@@](c1ccccc1)([C@@H]1CO1)C(F)(F)F 4284499 ZVHBUEYSUVEOKE-IUCAKERBSA-N 218.174 1.835 0 50 BDAA ON1C(c2ccco2)N(O)[C@H]2CCCC[C@@H]21 4729155 HIPNFZIQMQNKHY-IUCAKERBSA-N 224.260 1.985 0 50 BDAA COc1cc(C)ccc1OCCN(C)C 4914987 YKPKUEGVUCOSLD-UHFFFAOYSA-N 209.289 1.944 0 50 BDAA COc1ccccc1CN[C@H]1CCCNC(=O)C1 111824953 KCYUNMDQZGHGNP-LBPRGKRZSA-N 248.326 1.454 0 50 BDAA N=c1ccccn1CC(=O)c1ccccc1 106598056 MMDULWZPNHPGCC-UHFFFAOYSA-N 212.252 1.850 0 50 BDAA CNC(=O)CCC(=O)c1c[nH]c2ccccc12 71774175 LCEOWASNMRJGGN-UHFFFAOYSA-N 230.267 1.877 0 50 BDAA COc1nccnc1N1CC(c2ccncc2)C1 72156985 HZNLAJJAHGKQEC-UHFFFAOYSA-N 242.282 1.484 0 50 BDAA CC(=O)N1c2ccc([S@@](=O)O)cc2C[C@@H]1C 125979136 KKFNHAFEPUOFID-ZETCQYMHSA-N 239.296 1.565 0 50 BDAA CCn1nccc1-c1nc(-c2ncccn2)no1 240886232 INYHZSOCEINLBD-UHFFFAOYSA-N 242.242 1.410 0 50 BDAA CCOC(=O)c1c[nH]c(C(=O)OCC)c1 39271253 SQDULIUHZHMBIC-UHFFFAOYSA-N 211.217 1.368 0 50 BDAA in-vitro CCNC(=O)N1CCC[C@@H]1C(=O)OC(C)(C)C 157043078 VJXOEMAMEHSCNU-SECBINFHSA-N 242.319 1.522 0 50 BDAA COC(=O)c1ccc(C(=O)OC)c(C=O)c1 43214933 FERDJLRBMVPYEZ-UHFFFAOYSA-N 222.196 1.072 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@H](CN)C(F)(F)C1 220674771 LJBSWTXFLVTCDQ-SSDOTTSWSA-N 236.262 1.447 0 50 BDAA COCc1ccc(C(=O)N2CC[C@H](CN)C2)cc1 178574952 DLQHGNDMEUWMFI-GFCCVEGCSA-N 248.326 1.254 0 50 BDAA CON(C)C(=O)[C@H]1C[C@H]1c1ccc(F)cc1 199921282 XVNIFCWBPAUFNS-QWRGUYRKSA-N 223.247 1.949 0 50 BDAA O=c1ccc(Br)nn1C1CCC1 255187543 FGLCBVCSTUMYIC-UHFFFAOYSA-N 229.077 1.731 0 50 BDAA Nc1nc2ncc(Br)cc2o1 259544948 UEOMPARNAWOETK-UHFFFAOYSA-N 214.022 1.568 0 50 BDAA C=CC(=O)N(C)CCc1ccnc(OC)c1 1875367373 SXRQCVADOFKTCT-UHFFFAOYSA-N 220.272 1.277 0 50 BDAA C=CC(=O)NCCCn1nccc1C1CC1 1875375610 FWAQAXKOADELNO-UHFFFAOYSA-N 219.288 1.453 0 50 BDAA O=C(c1ccc[nH]1)c1c(O)cccc1O 71773886 AHAUQCJBMMUQMB-UHFFFAOYSA-N 203.197 1.657 0 50 BDAA in-vitro C=CC(=O)N[C@H](C[C@H]1CCCO1)C(F)(F)F 1335866719 KKZPLXOVOBFDFY-HTQZYQBOSA-N 237.221 1.789 0 50 BDAA Nc1cc(C(F)(F)F)cc2ncnn12 1775954802 KTJSZIIQBXUQMW-UHFFFAOYSA-N 202.139 1.330 0 50 BDAA CSC[C@H](O)CN1C[C@@H](C)OCC1(C)C 221904870 KCUQMDACPUMLBY-NXEZZACHSA-N 233.377 1.210 0 50 BDAA COc1ccc(N2N=C(C)C3(CCC3)C2=O)nc1 899352095 ZZKRZPWCBUWJEC-UHFFFAOYSA-N 245.282 1.983 0 50 BDAA Cc1cc(N2CCNCC2)n(-c2ccccc2)n1 83253937 FBCUUXMVVOANMV-UHFFFAOYSA-N 242.326 1.590 0 50 BDAA in-vitro Cc1cnn(Cc2ccc(F)c(F)c2)c(=O)c1 195434686 LMYQNEUVHRRQJA-UHFFFAOYSA-N 236.221 1.878 0 50 BDAA O[C@@H]1CCC[C@H]1NC[C@@H]1C[C@H]2C=C[C@H]1C2 136363506 JUVLTTHMVMPLGF-JZRPKSSGSA-N 207.317 1.702 0 50 BDAA CC(C)(C)OC(=O)NC[C@]1(F)CCCNC1 216704305 WYEDTEGPWDYPHT-NSHDSACASA-N 232.299 1.603 0 50 BDAA in-vitro CCOC(=O)[C@@H]1NCCc2cc(O)ccc21 12649918 UYKVSJYMKQPONE-LLVKDONJSA-N 221.256 1.142 0 50 BDAA in-vitro N[C@H](CCO)c1ccc(Br)cc1 12648872 XWXQMFXVRNFZOH-SECBINFHSA-N 230.105 1.831 0 50 BDAA in-vitro Clc1ccccc1CNc1nn[nH]n1 5019339 ZZJAEDCAKRJPGL-UHFFFAOYSA-N 209.640 1.465 0 50 BDAA COc1cc(OC)cc(-c2cn[nH]c2N)c1 13522035 VWVFWTIOFGDRSR-UHFFFAOYSA-N 219.244 1.676 0 50 BDAA O=c1ccnc(Nc2ccc3c(c2)OCCO3)[nH]1 13659296 AGSYTLRIJJLEOI-UHFFFAOYSA-N 245.238 1.285 0 50 BDAA O=C(CCc1ccc2c(c1)OCCO2)NC1CC1 14701806 XCIWHHAHQVLTNO-UHFFFAOYSA-N 247.294 1.669 0 50 BDAA NCc1noc(-c2cccc(Cl)c2)n1 19682198 SICKOFYWKZXTJQ-UHFFFAOYSA-N 209.636 1.849 0 50 BDAA CN(C)CCOC(=O)NC1CCCCC1 19911613 AWYRNLJWSNRUBU-UHFFFAOYSA-N 214.309 1.607 0 50 BDAA CC(C)(C)CCN[C@@]1(CCO)CCOC1 309008225 QTELYURVZQZUOV-LBPRGKRZSA-N 215.337 1.554 0 50 BDAA CN1CC[C@H](N2CC=C(C(C)(C)C)CC2)C1=O 334191410 OLCBYPODRSLBMA-LBPRGKRZSA-N 236.359 1.895 0 50 BDAA O=C(/C=C/c1cnc[nH]1)N1CC[C@H]2CC[C@H]1C2 2325794967 YBYOHKNCFAHPLN-WKLDVVIOSA-N 231.299 1.824 0 50 BDAA N=c1ccc(CNCc2ccc(Cl)nc2)c[nH]1 2325816921 SFXXSXMGQDPWIF-UHFFFAOYSA-N 248.717 1.832 0 50 BDAA Cc1cc(C)c(OC[C@H](O)CO)c(C)c1 437 MJQYZWDGKQHWLS-LLVKDONJSA-N 210.273 1.344 0 50 BDAA in-vitro CN(C)CCNC(=O)c1cccc(Cl)c1 213479 RNTFUZWNRGYRRC-UHFFFAOYSA-N 226.707 1.631 0 50 BDAA O=C(O)[C@@H](O)c1ccc(Br)cc1F 2511049 FAMRTHHQYMFCBD-ZETCQYMHSA-N 249.035 1.706 0 50 BDAA CCOCCn1c(CO)nc2ccccc21 1926839 DYQOJVYLYUWPHY-UHFFFAOYSA-N 220.272 1.565 0 50 BDAA COC(=O)CCc1nc2ccccc2[nH]c1=O 8772864 VGYSLCUCVSTQSD-UHFFFAOYSA-N 232.239 1.029 0 50 BDAA N[C@@H]1CC[C@H]2CN(Cc3ccccc3)C[C@H]12 100914618 AZKBNPLDOBTBBR-MELADBBJSA-N 216.328 1.856 0 50 BDAA c1cn(CCCn2ccnc2[C@H]2CCOC2)cn1 67739841 DHWAWPZBLDPWKV-LBPRGKRZSA-N 246.314 1.674 0 50 BDAA O=C(OCC(F)(F)F)c1cccnc1 123108162 ACKCBKLMXJPSJK-UHFFFAOYSA-N 205.135 1.801 0 50 BDAA Cc1nc(CN2CCCC[C@H]2C[C@H](C)O)no1 228885850 NXGLFTZZJUUDDP-ONGXEEELSA-N 239.319 1.503 0 50 BDAA Nc1ccccc1N1C(=O)[C@@H]2CC=CC[C@H]2C1=O 12341845 XKMQFPCFHMFRSP-NXEZZACHSA-N 242.278 1.724 0 50 BDAA CCOC(=O)c1c(C)nc2ccc(Cl)nn12 34224542 OJHHQMWNFHWAFR-UHFFFAOYSA-N 239.662 1.868 0 50 BDAA Cn1cnc(-c2cccc(-c3cc[nH]n3)c2)n1 426420790 QEUMNECHFNVRQB-UHFFFAOYSA-N 225.255 1.872 0 50 BDAA Cc1occc1C(=O)N[C@@H]1CCN2CCCC[C@@H]12 334415825 NMYFZTCRZMSXIF-OLZOCXBDSA-N 248.326 1.945 0 50 BDAA Cc1cc(CNC(=O)CCc2cccnc2)on1 143089848 CUSVKGIWWSROTN-UHFFFAOYSA-N 245.282 1.627 0 50 BDAA NNc1cccc(Br)c1F 230279309 VAZDHKAJTHGLHB-UHFFFAOYSA-N 205.030 1.874 0 50 BDAA OC1(c2ncc(Br)cn2)CCC1 218481687 NLJNBURIPPYBEY-UHFFFAOYSA-N 229.077 1.611 0 50 BDAA O=Cc1ccc(CO)c2c1OC(F)(F)O2 390822032 NAXBNESTUKVELW-UHFFFAOYSA-N 216.139 1.313 0 50 BDAA CNC[C@@H]1CCN(C(=O)OC(C)(C)C)C1 67801462 WUTNESNBEPKXRB-VIFPVBQESA-N 214.309 1.463 0 50 BDAA in-vitro O=C(NOC1CCC1)[C@@H]1CCCc2ccnn21 1875284386 SXRZPNSRLBMMSY-NSHDSACASA-N 235.287 1.361 0 50 BDAA CC(C)(C)OC(=O)N[C@@H]1C[C@@H]1[C@@H]1C[C@@H]1C(=O)O 1775956141 VDTBHTNKILIDCU-UYXSQOIJSA-N 241.287 1.620 0 50 BDAA CCCn1cc(CNS(=O)(=O)CC)c(C)n1 1775998872 LMKJBOWYIAPIMT-UHFFFAOYSA-N 245.348 1.041 0 50 BDAA Cc1nsc(N2CC[C@@H](N(C)C)[C@@H]2C)n1 408518492 KPHBZVNQNSLBPE-IONNQARKSA-N 226.349 1.375 0 50 BDAA CN(CC1CCCC1)C(=O)[C@H]1C[C@H](F)CN1 188472951 VIPFPGDNRIJSNQ-WDEREUQCSA-N 228.311 1.335 0 50 BDAA C=Cn1cc(CN[C@@H]2C=C[C@H](CO)C2)cn1 194372848 FXDVJPCLPLSDEF-CMPLNLGQSA-N 219.288 1.010 0 50 BDAA N[C@@H]1CCC[C@@H](C(=O)N2CCc3ccncc32)C1 335004425 BYTQTIVDQWOKFE-VXGBXAGGSA-N 245.326 1.488 0 50 BDAA CO[C@]1(C)C[C@@H](NC(=O)[C@H]2CCCN2)C1(C)C 261835634 ZCYGXJQQPATVKV-GIPNMCIBSA-N 240.347 1.058 0 50 BDAA CNC(=S)Nc1cccc(C(C)=O)c1 13519023 UNJISLKXXSKLGB-UHFFFAOYSA-N 208.286 1.805 0 50 BDAA Nc1cc(-c2cccc(CC(=O)O)c2)ccn1 1242261735 CJBLWCYMBBMJQR-UHFFFAOYSA-N 228.251 1.958 0 50 BDAA O=CN1CCC(NC2[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]23)CC1 928995474 ZPHWACSUDOZPAC-YRRQLQLVSA-N 234.343 1.241 0 50 BDAA Cc1nc(CN[C@H](C)c2cncs2)no1 231770683 CBRHHYGDPCJGFH-ZCFIWIBFSA-N 224.289 1.685 0 50 BDAA Cc1ccccc1CN1CCC(=O)N(C)CC1 12219088 ZCCSDBDYQZXZFN-UHFFFAOYSA-N 232.327 1.659 0 50 BDAA Cc1n[nH]c(C)c1NC(=O)[C@@H]1[C@H](C)C1(F)F 335047165 HSBZZZJENDCZCK-FFWSUHOLSA-N 229.230 1.866 0 50 BDAA CCC(=O)NCCc1nc2ccccc2n1C 200951 WKDQLTVCPHXTJK-UHFFFAOYSA-N 231.299 1.642 0 50 BDAA COC[C@@H](C)NS(=O)(=O)Cc1ccccc1 31018 IQXGUHILYDWNKS-SNVBAGLBSA-N 243.328 1.141 0 50 BDAA Cc1cccc(OC(=O)N2CCOCC2)c1 139836 VCJGRIHETYJRFC-UHFFFAOYSA-N 221.256 1.826 0 50 BDAA CCOc1ccccc1C(=O)N[C@@H](C)COC 457141 FHICGZWQHVYZFO-JTQLQIEISA-N 237.299 1.850 0 50 BDAA N[C@H](C(=O)O)c1cccc(Br)c1 2567160 MJPMYLPJAVQUQA-ZETCQYMHSA-N 230.061 1.534 0 50 BDAA in-vivo N=c1cc(COc2ccc(CCN)cc2)cc[nH]1 2356134376 KPQXZCDIWVJZAM-UHFFFAOYSA-N 243.310 1.574 0 50 BDAA CC(C)N1[C@H](C)C[C@@H](O)N1C(=O)c1ccccc1 4018053 XSNLKFLESZIFBM-DGCLKSJQSA-N 248.326 1.865 0 50 BDAA C[C@H](O)c1ncc(Br)cn1 144714977 XTAKQONFXDJSHA-BYPYZUCNSA-N 203.039 1.292 0 50 BDAA C[C@@](O)(Cn1cc(Cl)cn1)C(F)(F)F 281833624 LAYHSLBBRBWCIY-ZCFIWIBFSA-N 228.601 1.850 0 50 BDAA COc1ccccc1C(=O)N1CCC[C@H]1CO 56752 ZPRSXRGRMZPZQY-JTQLQIEISA-N 235.283 1.292 0 50 BDAA biogenic C[C@@H](CNC(=O)OCc1ccccc1)C(=O)O 2389774 YDSJUQJHDFBDSZ-VIFPVBQESA-N 237.255 1.634 0 50 BDAA COc1c(F)cc(CC(=O)O)cc1F 2527842 SEHCPLGBJGKJGK-UHFFFAOYSA-N 202.156 1.601 0 50 BDAA CC(C)(C)OC(=O)N1CCNc2cncnc21 256054999 YSJCBFKMWKELJK-UHFFFAOYSA-N 236.275 1.644 0 50 BDAA CCOC(=O)[C@H](C)N1C[C@@H](C)O[C@H](C)C1 34926218 VRPVHBYXXVIEBV-BBBLOLIVSA-N 215.293 1.047 0 50 BDAA COCCN1CCC[C@H]1c1cnn(C)c1C 367320225 SASKIKDEIBYUSZ-LBPRGKRZSA-N 223.320 1.512 0 50 BDAA CC[C@@H]1CN(Cc2ncc[nH]2)CCN1C(C)C 72171132 DYYJQWGCBWRBFT-GFCCVEGCSA-N 236.363 1.714 0 50 BDAA COc1cc(F)cc(CN2CC[C@@H](O)C2)c1 336228358 FWHWCRNCRYPGKB-LLVKDONJSA-N 225.263 1.401 0 50 BDAA C[C@H]1CN(C(=O)CCc2ccccn2)C[C@H](C)N1 132724618 QRBQNBVRCZQKAP-RYUDHWBXSA-N 247.342 1.223 0 50 BDAA Cc1nc(N2CCCC2)[nH]c(=O)c1Cl 85389265 QNWRWEJRISHPKU-UHFFFAOYSA-N 213.668 1.332 0 50 BDAA CN1CC[C@@H](Nc2cnc3ccccc3n2)C1 48738726 DVSXOYNBMHQPBW-SNVBAGLBSA-N 228.299 1.746 0 50 BDAA CC[C@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1N 82350211 NRDKNHCJVIZZSP-VHSXEESVSA-N 228.336 1.981 0 50 BDAA CO[C@@H]1CC[C@@H](NC(=O)c2cc(F)c[nH]2)C1 335079012 KCLFKHCAQVYODR-RKDXNWHRSA-N 226.251 1.451 0 50 BDAA CN(C)CC[C@@]1(C)C(=O)N(C)c2ccccc21 96027112 UPAYZSFFTZXHER-CQSZACIVSA-N 232.327 1.872 0 50 BDAA c1nc(Cn2cnnc2)n(CC2CCCCC2)n1 96163799 RWNBYTYXHSRTRU-UHFFFAOYSA-N 246.318 1.498 0 50 BDAA Cc1cc(C)nc(N[C@H]2CC[C@H](O)CC2)n1 242543452 KACDOSDSGXJVEC-XYPYZODXSA-N 221.304 1.809 0 50 BDAA Cc1ccn2c(=O)c(C)c(Cl)nc2c1 725244083 DPTARAVJAZTWOI-UHFFFAOYSA-N 208.648 1.965 0 50 BDAA CC1(C)C[C@](C)(NC[C@H]2CCC=CO2)C(=O)O1 685945153 YNTNOEGNGLZQCM-MFKMUULPSA-N 239.315 1.753 0 50 BDAA C=CC(=O)NC[C@H](O)c1ccc(F)cc1 1875374813 GBAQXIORCAFRHS-JTQLQIEISA-N 209.220 1.161 0 50 BDAA C=CC(=O)NC[C@@H]1CC[C@H]2COCC[C@@H]2C1 1875368493 UZOMJNYHZZNWPE-UTUOFQBUSA-N 223.316 1.741 0 50 BDAA CCN(CCCO)C(=O)OC(C)(C)C 80058281 OHZRRDGESNRYIJ-UHFFFAOYSA-N 203.282 1.626 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CC[C@@](C)(CN)C1 80673399 QYBNDQGUYWSBCD-NSHDSACASA-N 214.309 1.592 0 50 BDAA in-vitro COC(=O)C1(Cn2ccc(C)cc2=O)CC1 408525312 VTORCMHQZOTLQY-UHFFFAOYSA-N 221.256 1.110 0 50 BDAA COC(=O)c1ccc(-c2nnc(N)o2)cc1 91692474 KPULRIJRSMXOFF-UHFFFAOYSA-N 219.200 1.105 0 50 BDAA in-vitro Cc1[nH]ccc1C(=O)OCc1nnc(C2CC2)o1 750533626 OEINFAQPGHCJSY-UHFFFAOYSA-N 247.254 1.941 0 50 BDAA C=CC(=O)N1CCC[C@H]1c1ccc(N(C)C)nn1 585124602 JERNTPDQPWFCQY-NSHDSACASA-N 246.314 1.392 0 50 BDAA Cc1c(N)cc(Br)cc1N 113686710 VSVMIOZBSVJKEC-UHFFFAOYSA-N 201.067 1.922 0 50 BDAA in-vitro CC(C)COC(=O)/C=C/C(=O)OCC(C)C 4727131 RSRICHZMFPHXLE-AATRIKPKSA-N 228.288 1.941 0 50 BDAA in-vitro C[C@H]1CC(Nc2ccccc2N)=CC(=O)O1 13858340 OGANDQBYBDXYGY-QMMMGPOBSA-N 218.256 1.900 0 50 BDAA CC(=O)c1ccc(-n2ccnc2)c(N)c1 200972214 QTUHLEDNFAXDGW-UHFFFAOYSA-N 201.229 1.657 0 50 BDAA O=C(O)C1CCN(C(=O)C2CCC2)CC1 153514 AAZDBTUTEIYUAL-UHFFFAOYSA-N 211.261 1.110 0 50 BDAA in-vitro C[C@@H]1C[C@@H]2CNC[C@H]2N1C(=O)C(C)(C)C 238850844 CYHXMDGVHQPUBV-OPRDCNLKSA-N 210.321 1.241 0 50 BDAA in-vitro CN1CCN(C/C=C/c2ccccc2)CC1 19634450 DYHUXIARKJHEDW-VMPITWQZSA-N 216.328 1.947 0 50 BDAA CC[C@](COC)(C(=O)O)n1cc(C2CC2)cn1 1776007028 IQNDJARXOJFLLG-LBPRGKRZSA-N 238.287 1.597 0 50 BDAA C[C@@H](Cn1ncc2c1CCCC2)C(=O)O 1857787121 HWASAJFGYZBEMG-QMMMGPOBSA-N 208.261 1.483 0 50 BDAA C[C@]1(F)CCCN(C[C@H]2COCCO2)C1 336267283 CVAWVNMVMKMVAZ-QWRGUYRKSA-N 217.284 1.226 0 50 BDAA CCOC(=O)[C@@H]1CC[C@H](C(F)(F)F)OC1 953019113 MUBVZXCAMNOVRS-RNFRBKRXSA-N 226.194 1.907 0 50 BDAA CC(C)C(=O)C(=O)NC(C1CC1)C1CC1 2325811044 ZUCBVWFREAEUSQ-UHFFFAOYSA-N 209.289 1.516 0 50 BDAA Cc1nc[nH]c1-c1nccn1[C@H](C)C1(O)CC1 2100477197 NZPYIKKDRZPJNP-SECBINFHSA-N 232.287 1.668 0 50 BDAA c1ccc2c(c1)CCc1nnc(-c3cnccn3)n1-2 2100543193 OTIGIEDBBOGQON-UHFFFAOYSA-N 249.277 1.823 0 50 BDAA C=CC(=O)Nc1ccc(C(=O)OC)cc1F 2069355947 NDVKXBQDTJIINJ-UHFFFAOYSA-N 223.203 1.737 0 50 BDAA Cc1ccc2c(c1)C(=O)C[C@@](O)(C(F)F)O2 62539 ZHZJTIIRJIZFDG-NSHDSACASA-N 228.194 1.914 0 50 BDAA COc1ccc([C@H](O)c2nccn2C)cc1OC 143540 HNKACICFMWLDNO-LBPRGKRZSA-N 248.282 1.519 0 50 BDAA biogenic Cc1ccccc1CN1CCC[C@@H](O)C1 201565 IBVOXLHCLFHMRS-CYBMUJFWSA-N 205.301 1.952 0 50 BDAA COc1cccc(OCCn2ccnc2)c1 431608 JRHPMARKGGSSNA-UHFFFAOYSA-N 218.256 1.971 0 50 BDAA COC(=O)C1=C(C)NC(=O)C[C@H]1c1ccncc1 758856 ZHQRMKCDGCJAMX-JTQLQIEISA-N 246.266 1.132 0 50 BDAA Fc1cc(Cl)ccc1N1CCNCC1 4242548 IPILNCXNYGCVDJ-UHFFFAOYSA-N 214.671 1.889 0 50 BDAA CC(C)NC(=O)C(=O)Nc1ccccc1 4702949 YQHYUDHEPQFCDT-UHFFFAOYSA-N 206.245 1.150 0 50 BDAA Cc1cc(C)cc(Nc2ncnc(N)n2)c1 8703314 YYZVEOIREAXMQB-UHFFFAOYSA-N 215.260 1.814 0 50 BDAA biogenic COCc1nc2nccc(-c3ccccc3)n2n1 57531058 GVTBKIFLFNFBEE-UHFFFAOYSA-N 240.266 1.938 0 50 BDAA CCSc1nc(=O)cc(O)n1CC 100744310 OFGUQUSRZXFENM-UHFFFAOYSA-N 200.263 1.081 0 50 BDAA O=c1cccc(-c2ccc3c(c2)OCO3)[nH]1 65339145 GFVHMXQSUXSRID-UHFFFAOYSA-N 215.208 1.771 0 50 BDAA NOCc1cccc(Br)c1 4105160 FDOCPMYZVHLPNE-UHFFFAOYSA-N 202.051 1.839 0 50 BDAA CCc1ccccc1NC(=O)CN1CCOCC1 20213558 LZBGBADUOVUSFV-UHFFFAOYSA-N 248.326 1.520 0 50 BDAA Cc1ccc(NC(=O)C2=NCCN2)cc1C 170621766 BISPCHBKTQASDB-UHFFFAOYSA-N 217.272 1.244 0 50 BDAA CCC(=O)Oc1cc(C=O)ccc1OC 88488 LXEWLRMKRNCHTI-UHFFFAOYSA-N 208.213 1.823 0 50 BDAA biogenic Cc1noc(C)c1C(=O)Nc1cccnc1 1056436 NHRIAEQFFYLWNQ-UHFFFAOYSA-N 217.228 1.939 0 50 BDAA C[C@]1(Cc2ccc(O)cc2)NCCc2[nH]cnc21 65465807 KBXPKWVWOSQYCH-CQSZACIVSA-N 243.310 1.719 0 50 BDAA COc1ccc(NC(=O)c2cccnn2)cc1 4722178 XMRCTELTIZLMOH-UHFFFAOYSA-N 229.239 1.738 0 50 BDAA C[C@@H]1CNC[C@H]1NC(=O)OCc1ccccc1 75824232 ORIALMRPKUNXMM-ZYHUDNBSSA-N 234.299 1.521 0 50 BDAA CN(CC(F)F)C(=O)[C@H]1CCCSC1 336444667 CKVXBZFSVIQDGG-ZETCQYMHSA-N 223.288 1.853 0 50 BDAA O=C(c1csc(O)n1)N1C[C@@H]2CCC[C@@H]21 334495561 PNUPYUKMDORJAS-XPUUQOCRSA-N 224.285 1.473 0 50 BDAA Cc1cc2nc(C(=O)O)c(=O)[nH]c2cc1C 45796224 XZIXDYPKUMUNOZ-UHFFFAOYSA-N 218.212 1.238 0 50 BDAA COc1ccc(-c2cnc3nc(C)nn3c2)cn1 426584672 JUDYLGUUKXOLJP-UHFFFAOYSA-N 241.254 1.503 0 50 BDAA CO[C@H]1CC[C@H](S(=O)(=O)c2ccccc2)O1 43762884 DLWUDIYDJNXNNF-MNOVXSKESA-N 242.296 1.569 0 50 BDAA c1ncc(-c2ccc(NC3CCCC3)nn2)cn1 426711969 BZCUTVAVGYTGTF-UHFFFAOYSA-N 241.298 2.288 0 50 BDAA Oc1nnc(C(F)(F)F)cc1Br 140098317 SGMLTIVUCGYHGW-UHFFFAOYSA-N 242.982 1.964 0 50 BDAA Cc1nc(Cl)cc(NC2CSC2)n1 575582355 FBTNBVLDBAAVFF-UHFFFAOYSA-N 215.709 1.966 0 50 BDAA C=CC(=O)N[C@@H](C[C@H]1CCCO1)C(F)(F)F 1335866724 KKZPLXOVOBFDFY-SFYZADRCSA-N 237.221 1.789 0 50 BDAA CC(C)(C)OC(=O)N[C@@H]1CC[C@]12C[C@@H]2C(=O)O 1775955745 FJBAWEKTWJZKEW-DNSOKLHBSA-N 241.287 1.764 0 50 BDAA C=CC(=O)NC[C@H]1CC[C@]2(CCCOC2)O1 1775997817 RSMZYSIMSSHBKM-PWSUYJOCSA-N 225.288 1.017 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@H]2C[C@H](C1)C2N 91305083 DGXZHHKGGSODLS-JVHMLUBASA-N 212.293 1.201 0 50 BDAA in-vitro Cc1cc(C(=O)NC(C)(C)CCO)ns1 278447262 GPVAHRMOYXZUNG-UHFFFAOYSA-N 228.317 1.342 0 50 BDAA Cc1cccc(NC[C@H](CO)[C@H]2CCOC2)n1 281062030 SZFIPFLPCVOFIV-NWDGAFQWSA-N 236.315 1.447 0 50 BDAA C[C@@H]1OCCC[C@@H]1C(=O)N1CCc2cnccc21 191905648 RRIFYMQQSNAZOH-JQWIXIFHSA-N 246.310 1.786 0 50 BDAA Cc1ccc(NC(=O)/C=C/C(=O)O)cc1F 65917 NJRMXOUAQVCPMM-SNAWJCMRSA-N 223.203 1.713 0 50 BDAA CC(C)NS(=O)(=O)c1ccc(F)cc1 304613 VCQVCWMGKZCDLZ-UHFFFAOYSA-N 217.265 1.512 0 50 BDAA in-vitro O=C(O)[C@@H]1OCCO[C@H]1c1ccc(Cl)cc1 217699412 SPHJGKXYYRNZOM-VHSXEESVSA-N 242.658 1.881 0 50 BDAA COC(=O)[C@@H](C)CNCc1ccccc1 2568863 AMFQVMBTZNGVDU-JTQLQIEISA-N 207.273 1.585 0 50 BDAA in-vitro Cc1ccnc(NC(=O)C2CCNCC2)c1 15776204 IWLKNRXWKYRFCK-UHFFFAOYSA-N 219.288 1.328 0 50 BDAA in-vitro CNC[C@H](C)CNC(=O)c1cc(C)cc(F)c1 135230596 ZCTGJNXTRDKGOU-JTQLQIEISA-N 238.306 1.719 0 50 BDAA COc1ccc(CN(C)C(=O)c2cocn2)cc1 591104090 SQMGEATVYDAOEE-UHFFFAOYSA-N 246.266 1.955 0 50 BDAA Cc1cnnc(N2CCN(C(C)C)CC2)c1C 1857677416 AXYHVBRUVBBYEJ-UHFFFAOYSA-N 234.347 1.624 0 50 BDAA Nc1nc2cccc(Br)n2n1 35323142 TVGFHUIJNZRKFW-UHFFFAOYSA-N 213.038 1.074 0 50 BDAA in-vitro CN(C)C(=O)COc1ccc(Cl)cc1 5508849 SOSSMMCOETZESE-UHFFFAOYSA-N 213.664 1.807 0 50 BDAA OCc1c(-c2ccccc2)nc2ncccn12 13005212 BVDOKYXJNLCSOM-UHFFFAOYSA-N 225.251 1.889 0 50 BDAA Cc1ccc(NC(=O)CN2CCC(N)CC2)cc1 19388998 DJTRAZKEOCKUDU-UHFFFAOYSA-N 247.342 1.357 0 50 BDAA Nc1ncc(I)cc1C=O 19735569 DSXSLRYMXWHNPF-UHFFFAOYSA-N 248.023 1.081 0 50 BDAA COC(=O)N[C@H](N(C)C)C(Cl)(Cl)Cl 19865185 VHYLSUJNEALZTQ-SCSAIBSYSA-N 249.525 1.600 0 50 BDAA O=C(O)CNC(=O)c1ccc(Cl)c(Cl)c1 168977 TVWQKCYNJSKYOP-UHFFFAOYSA-N 248.065 1.808 0 50 BDAA in-vitro OCc1nc2cc(Br)ccc2[nH]1 6694570 RXQCVQKHRKONLO-UHFFFAOYSA-N 227.061 1.818 0 50 BDAA in-vitro Clc1ccc(N2C[C@H]3C[C@H]2CN3)cc1 250013213 XAUFGRBPRFQPRU-KOLCDFICSA-N 208.692 1.891 0 50 BDAA CC1(C)C[C@@H](O)CN1c1cnc2ccccc2n1 1875287325 FDTSXBWWCXSNBI-SNVBAGLBSA-N 243.310 1.979 0 50 BDAA Cc1cc(NCc2ncnn2C(C)C)nc(C)n1 281005869 QCJFUCRSHFMXER-UHFFFAOYSA-N 246.318 1.878 0 50 BDAA Cn1ccnc1CN1CCC(C(F)F)CC1 334208604 MBNJXRPEGPGBNY-UHFFFAOYSA-N 229.274 1.897 0 50 BDAA Cc1nonc1CN(C)Cc1c(C)nn(C)c1C 670449823 NNYVMEMDRQYEPB-UHFFFAOYSA-N 249.318 1.360 0 50 BDAA N[C@@H](Cc1ccc(OC(F)(F)F)cc1)C(=O)O 128264 YZXUCQCJZKJMIR-QMMMGPOBSA-N 249.188 1.540 0 50 BDAA Cc1cc(C)n(C(=O)CNC(=O)c2ccco2)n1 286473 MOBRCZTZUZDBCS-UHFFFAOYSA-N 247.254 1.163 0 50 BDAA CC1CCN(C(=O)CSCC(=O)O)CC1 339413 PYMSAOVFQJDATH-UHFFFAOYSA-N 231.317 1.063 0 50 BDAA CC(=O)Nc1sc(C(C)=O)cc1C(=O)O 2155565 JTOYDXWEJKRHNT-UHFFFAOYSA-N 227.241 1.607 0 50 BDAA O=S(=O)(O)C12CC3CC(CC(C3)C1)C2 2900807 QPHBUJJTFKRYHM-UHFFFAOYSA-N 216.302 1.843 0 50 BDAA O[C@@](c1ccccc1)([C@H]1CO1)C(F)(F)F 4284501 ZVHBUEYSUVEOKE-BDAKNGLRSA-N 218.174 1.835 0 50 BDAA COc1nn(C)cc1C(=O)NC1CCCC1 9069622 HPRIDEMTXLTDRF-UHFFFAOYSA-N 223.276 1.101 0 50 BDAA C[C@@H]1CCN(C(=O)OCc2ccccc2)C[C@H]1N 107259379 SRPCZFCRBYSYDY-DGCLKSJQSA-N 248.326 1.992 0 50 BDAA CC1=NN(C(=N)c2ccccc2)[C@@](C)(O)C1 100932896 RASJKFMIWFEIGL-LBPRGKRZSA-N 217.272 1.802 0 50 BDAA Cc1[nH]nc(C(F)F)c1NC(=O)c1cn[nH]c1 353557082 AZZUVLODGCZKLB-UHFFFAOYSA-N 241.201 1.631 0 50 BDAA Cc1cccc2ncn(CC[C@@H](C)O)c(=O)c12 32587039 UAVPXGWQUOOCPD-SNVBAGLBSA-N 232.283 1.476 0 50 BDAA C[C@H](O)CN(CC1CCCCC1)C[C@H](C)O 757390 IDKZBAVMSJFTQT-RYUDHWBXSA-N 229.364 1.630 0 50 BDAA COc1cc(OC)c(C(C)=O)c(O)c1OC 1594122 WLTFZNFPHXCIAO-UHFFFAOYSA-N 226.228 1.621 0 50 BDAA biogenic Cc1cc(NC(=O)c2c(C)nn(C)c2C)no1 2778340 CYDULYFQEQWYSU-UHFFFAOYSA-N 234.259 1.586 0 50 BDAA C[C@H]1CC[C@H](NCC(=O)NCC(F)(F)F)C1 121969824 OIBDJUXHXUYHMR-YUMQZZPRSA-N 238.253 1.443 0 50 BDAA CS(=O)(=O)C1CN(Cc2cccc(F)c2)C1 334951913 TXTHYZMLPIKHBS-UHFFFAOYSA-N 243.303 1.055 0 50 BDAA CC(C)C[C@@H](C)NC(=O)N1CC(F)C1 335657533 XZJNNJBCZIWKAC-MRVPVSSYSA-N 202.273 1.784 0 50 BDAA CC1=C[C@]2(C)[C@H](OC1=O)[C@@H]1OC(=O)C(C)=C[C@]12C 229973021 SGWBVFIDGOMQAI-RDBQEKCUSA-N 248.278 1.756 0 50 BDAA CC(C(=O)N1CC[C@@H](C(=O)O)C1)=C1CCCC1 178271100 ANBDPUDXRIACFR-LLVKDONJSA-N 237.299 1.810 0 50 BDAA CC(=O)O[C@]12C[C@@H]3[C@H]([C@H]1C(C)=NO2)C3(C)C 43732563 HMBZERLHUQKQFZ-BFLSOPEQSA-N 223.272 1.944 0 50 BDAA CCC1=NO[C@@H](Cn2ncn3cccc3c2=O)C1 95384253 LRFOGAURHLEMEA-SNVBAGLBSA-N 246.270 1.051 0 50 BDAA CCC1(CNC(=O)OC(C)(C)C)CNC1 238232301 QORAHQDJGIGBKS-UHFFFAOYSA-N 214.309 1.511 0 50 BDAA C[C@H]1C(=O)Nc2cc(Cl)ccc2C(=O)N1C 534649338 YZCKLGMVWUZITJ-LURJTMIESA-N 238.674 1.753 0 50 BDAA CS[C@H](C)C(=O)NCc1nccn1C(C)C 534664014 BEZRFUBARWHDDT-SECBINFHSA-N 241.360 1.832 0 50 BDAA CN(C(=O)OC(C)(C)C)[C@@H]1CNCC[C@H]1F 616568959 JDXULPYBAYEORK-RKDXNWHRSA-N 232.299 1.553 0 50 BDAA Cc1cc(CN2C[C@@H]3CCC[C@H](C2)CN3C)n[nH]1 670457640 SQHMXBNYAWEQIR-JSGCOSHPSA-N 248.374 1.634 0 50 BDAA O=C(N1Cc2cccnc2C1)C12CC1C2 1875362022 MODSCGISMRSZMZ-UHFFFAOYSA-N 200.241 1.334 0 50 BDAA C[C@@H]1[C@@H](Cc2ccccc2)CCN1C(=O)CCN 269055626 GRBKPGYJAASFSK-TZMCWYRMSA-N 246.354 1.815 0 50 BDAA COc1ncc(Br)cc1O 72265982 ZOWAUUKQHFWWOH-UHFFFAOYSA-N 204.023 1.558 0 50 BDAA in-vitro CCc1cc(C)nc(NC[C@@H](O)c2cnc[nH]2)n1 1339814498 CGUGZLRVMZQDJW-LLVKDONJSA-N 247.302 1.216 0 50 BDAA CCOC(=O)C1CCC2(CC1)CNC(=O)C2 95091735 AIIUIMMFKSQURO-UHFFFAOYSA-N 225.288 1.246 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CC[C@@]2(CNC(=O)C2)C1 76914623 UTKCYVWXAPAFRO-GFCCVEGCSA-N 240.303 1.134 0 50 BDAA in-vitro CC(C)(C)OC(=O)N[C@@]1(C)CCCNC1 95743097 IKLFTJQKKCELGD-NSHDSACASA-N 214.309 1.653 0 50 BDAA in-vitro COc1cccc2ncc(C(=O)O)cc12 59870799 IQTWNFKXMYNHOP-UHFFFAOYSA-N 203.197 1.942 0 50 BDAA in-vitro N[C@@H]1CC[C@H]2CN(C(=O)c3ccsc3)C[C@@H]12 170078276 NYPKXPQXBNXWNH-JMJZKYOTSA-N 236.340 1.557 0 50 BDAA C[C@H](O)CS(=O)(=O)c1ccccc1Cl 192389193 IHYWBUCWYDUUKQ-ZETCQYMHSA-N 234.704 1.495 0 50 BDAA Cn1cc([C@H]2OCC[C@@H]2Nc2cnccn2)cn1 192920494 PSLSIRZQKURZMS-CMPLNLGQSA-N 245.286 1.152 0 50 BDAA COC(=O)Nc1ccc(S(C)(=O)=O)cc1 392378 FWBBXEWUCIXKPQ-UHFFFAOYSA-N 229.257 1.268 0 50 BDAA CCN(CCCC(=O)O)C[C@@H]1CCN(CC)C1 1529091063 NKECBMQLWXBBHS-LBPRGKRZSA-N 242.363 1.515 0 50 BDAA COC(=O)[C@H]1C[C@H]1NC(=O)OCc1ccccc1 210461801 LDUAAHZTNAGKCO-WDEREUQCSA-N 249.266 1.474 0 50 BDAA CN1CCC(N[C@H]2CCN3CCCC[C@@H]23)CC1 217647692 KIFNVBDWODOUAK-KBPBESRZSA-N 237.391 1.297 0 50 BDAA CC1(O)CC(C(=O)N2CCC(CF)CC2)C1 334524981 MJNPMJRSHDPSPC-UHFFFAOYSA-N 229.295 1.356 0 50 BDAA Cc1nonc1C(=O)N1CCc2sccc2C1 264986883 JCMJPTHJLIACRJ-UHFFFAOYSA-N 249.295 1.638 0 50 BDAA Cc1cccc(NC(=O)CSC(N)=O)c1 5548217 VGANTMJTUBRJGJ-UHFFFAOYSA-N 224.285 1.745 0 50 BDAA Cc1nnc(S)n1-c1cccc2nonc12 13731070 WWZVNMZNOJJVEY-UHFFFAOYSA-N 233.256 1.401 0 50 BDAA CC[C@H](Oc1ccc(OC)cc1)C(N)=O 14397157 QZYDNDIFWQQCRR-JTQLQIEISA-N 209.245 1.338 0 50 BDAA NS(=O)(=O)c1ccccc1Br 157049 YSFGGXNLZUSHHS-UHFFFAOYSA-N 236.090 1.097 0 50 BDAA in-vitro CC(C)(C)C(=O)Nc1ccc(CO)cn1 8700512 ALJCDLWGLGUXGZ-UHFFFAOYSA-N 208.261 1.559 0 50 BDAA in-vitro O=C(CCc1ccc2c(c1)OCO2)NC1CC1 10754766 COHULVNTCAOLTA-UHFFFAOYSA-N 233.267 1.627 0 50 BDAA COC(=O)[C@@H]1CCc2n[nH]cc2N1CC1CC1 2325801856 YOUQRAOVNVWNKK-JTQLQIEISA-N 235.287 1.114 0 50 BDAA Nc1nc(N)nc(-c2ccc(Cl)cc2)n1 73329 ZHMAVICRSKFCFD-UHFFFAOYSA-N 221.651 1.356 0 50 BDAA in-vitro CCN1C(=O)c2ccc(C(=O)O)cc2C1=O 94795 FMHDMAFJLDZEKG-UHFFFAOYSA-N 219.196 1.001 0 50 BDAA in-vitro Nc1nonc1OCCc1ccccc1 509612 DETGZEOPKHQJQV-UHFFFAOYSA-N 205.217 1.273 0 50 BDAA CCOc1ccc(CNCCOC)cc1 2555535 HMFUEAILNGLZHU-UHFFFAOYSA-N 209.289 1.821 0 50 BDAA C[C@@H]1CCCCN1C(=O)N1CCOCC1 30268 FLEIZTSEYWQEHP-SNVBAGLBSA-N 212.293 1.313 0 50 BDAA CCOP(=O)(CN1CCCC1=O)OCC 2904328 DLRVRVHTYYPBCV-UHFFFAOYSA-N 235.220 1.832 0 50 BDAA CCOCC(=O)N1C[C@H](C(=O)O)c2ccccc21 133870358 CVVFGUACLQQCFH-JTQLQIEISA-N 249.266 1.238 0 50 BDAA C[C@H]1CCN2C(=O)N(c3cccnc3)C(=O)[C@@H]2C1 225452664 KBSYESQRMZRAPP-ONGXEEELSA-N 245.282 1.649 0 50 BDAA Cc1sc2nc(NCCO)[nH]c(=O)c2c1C 8580333 UERPFUFVUABKOO-UHFFFAOYSA-N 239.300 1.006 0 50 BDAA Nc1nc(Cl)cc(NCc2ccco2)n1 57530752 IJRLTZRSRHXAGU-UHFFFAOYSA-N 224.651 1.917 0 50 BDAA CC(=O)OC12CC3C[C@@H](C1)C(=O)[C@@H](C3)C2 100072019 HXHDLUJUHIBGGK-QLWZBITOSA-N 208.257 1.697 0 50 BDAA C[C@H]1CN(Cc2cccc(CN)c2)C[C@H](C)O1 20284089 JCHXDLMFHVLZCH-RYUDHWBXSA-N 234.343 1.755 0 50 BDAA O=C(O)CCn1sc2ccccc2c1=O 22123948 SXQUSVVYDTZILU-UHFFFAOYSA-N 223.253 1.538 0 50 BDAA CCCC[C@H](CC)CN1CNC(=S)NC1 20149367 JKKYECRLZZIBHW-JTQLQIEISA-N 229.393 1.898 0 50 BDAA Cc1ncc(CO)c2c1OC(C)(C)OC2 236601 CZFIJMPIIQHVJD-UHFFFAOYSA-N 209.245 1.527 0 50 BDAA biogenic,in-vitro Cc1ccc2c(c1)[C@@H](C(=O)O)CC(=O)N2 34925581 JFIPUEDLUPIYIA-QMMMGPOBSA-N 205.213 1.505 0 50 BDAA Nc1n[nH]c2nc(-c3ccccn3)ccc12 12357280 VVXURMFOCVXBHS-UHFFFAOYSA-N 211.228 1.602 0 50 BDAA O=C(O)Cn1nc(C(F)F)cc1C1CC1 2534231 KFYMLAWTVBTSLH-UHFFFAOYSA-N 216.187 1.783 0 50 BDAA Cc1[nH]c2ccc(F)cc2c1CCn1cnnn1 4344137 WJDCXLPMPLOACT-UHFFFAOYSA-N 245.261 1.845 0 50 BDAA COC[C@H](O)CCN[C@@H]1CC[C@H](C)[C@@H](C)C1 253369559 DYPQZHXMTADLTL-WUHRBBMRSA-N 229.364 1.798 0 50 BDAA Cc1ccc2c(=O)n([C@@H]3CCCNC3)cnc2c1 32500767 TUIBVGCFNPRJTH-LLVKDONJSA-N 243.310 1.629 0 50 BDAA O=C([C@@H]1CCc2cccnc21)N1CCC[C@@H]1CO 329216068 NVMHGMKWMBJDEE-VXGBXAGGSA-N 246.310 1.095 0 50 BDAA CCCC[C@H](N)C(=O)N1CCC[C@H](OC)C1 154416432 PGEXQASYADFSLS-QWRGUYRKSA-N 228.336 1.141 0 50 BDAA C[C@H](CC(=O)N1CCNC[C@H]1C)c1ccncc1 124712991 IABJXTKUVPOELP-VXGBXAGGSA-N 247.342 1.396 0 50 BDAA CCN(C(=O)[C@@H]1CC1(F)F)[C@@H]1CCOC1 336300834 NWJSVQQIFZBJFZ-SFYZADRCSA-N 219.231 1.279 0 50 BDAA Cc1nc(C)c(C(=O)N[C@H]2CC[C@H](F)C2)o1 336519605 XLHFDMOLVHHPBV-IUCAKERBSA-N 226.251 1.912 0 50 BDAA CC1(C)C(=O)N=C2C=CC(Br)=CN21 138063396 DRHQKHZBHWENPB-UHFFFAOYSA-N 241.088 1.812 0 50 BDAA CC[C@]1(C)C[C@H]1C(=O)N1CC[C@](F)(C(=O)O)C1 263524789 JFYQWWQUWVINFI-XXILOJSOSA-N 243.278 1.448 0 50 BDAA NC(=O)CSc1ccc(Br)cn1 40384215 WBWNSKJVXBLXMW-UHFFFAOYSA-N 247.117 1.422 0 50 BDAA Cc1cc(CN(C)C(=O)CCC(=O)O)ccn1 534642167 NGAODOMMNAYPTR-UHFFFAOYSA-N 236.271 1.213 0 50 BDAA C[C@H](F)CCN1CC[S@@](=O)CC1(C)C 334394756 BHQDSFYMSVFHDP-LKFCYVNXSA-N 221.341 1.577 0 50 BDAA F[C@H]1CN(c2ncc(Cl)cn2)C[C@H]1F 295076970 XEKDOCJLFNASPS-KNVOCYPGSA-N 219.622 1.626 0 50 BDAA CC(C)(C)OC(=O)N1[C@H]2CCC[C@@H]1C[C@H]2O 95644295 LJZKCLOQMYZAGC-KXUCPTDWSA-N 227.304 1.909 0 50 BDAA O=C1C[C@H]2CN(C(=O)OCc3ccccc3)C[C@@H]12 261507818 MOBSPFZKVPTLGN-NWDGAFQWSA-N 245.278 1.844 0 50 BDAA CCO[C@H]1COC[C@@H]1Nc1nccc(C)n1 534655495 MUDBHMGOYYLQOY-UWVGGRQHSA-N 223.276 1.001 0 50 BDAA CCCCNC(=O)NCC1(N)CCCC1 656473729 IRLOZPNYHGWRGN-UHFFFAOYSA-N 213.325 1.357 0 50 BDAA COc1ccc(OCC(=O)N(C)C)cc1 455235 BHEKYKGLBFEYHV-UHFFFAOYSA-N 209.245 1.162 0 50 BDAA C[C@@H](Cn1ccnc1)NCC1(CO)CCC1 584887064 NJURGPIALOQVPF-NSHDSACASA-N 223.320 1.024 0 50 BDAA Cc1nc(NC[C@H](O)CN(C)C)ccc1Cl 670441141 MDLFKUYUJOIALW-VIFPVBQESA-N 243.738 1.378 0 50 BDAA OCc1nc(Br)ccc1Cl 66323226 COTYGQGVWALTBM-UHFFFAOYSA-N 222.469 1.990 0 50 BDAA in-vitro Cc1cc2c[nH]nc2cc1[C@H]1CC[C@H](CN)NC1 757213854 RHINYONIMYGJGS-CMPLNLGQSA-N 244.342 1.666 0 50 BDAA CSCCCN1CCC[C@@H](CO)C1 2498686 LODKTUNSGTYABZ-SNVBAGLBSA-N 203.351 1.444 0 50 BDAA Cc1noc(=O)n1Cc1nc2ccccc2s1 1875391711 WPWZCAGBVGRZJT-UHFFFAOYSA-N 247.279 1.803 0 50 BDAA C=CC(=O)NCc1cc(C(F)F)nn1C 1776004556 MBIGEYYDEJHNGE-UHFFFAOYSA-N 215.203 1.160 0 50 BDAA Cc1n[nH]c2c1CN(C(=O)OC(C)(C)C)C2 95644212 QVAXHLTUZGFIBD-UHFFFAOYSA-N 223.276 1.969 0 50 BDAA in-vitro CO[C@@H]1CN(C(=O)[C@@H](C)CSC)CC[C@@H]1C 187875626 SKGMMXADGLRAEQ-GARJFASQSA-N 245.388 1.869 0 50 BDAA FC(F)CN1CCC(c2ccn[nH]2)CC1 171991711 GOTBEUJPKJSGCK-UHFFFAOYSA-N 215.247 1.854 0 50 BDAA Cc1ccccc1N1CCN(C(=N)N)CC1 19090642 YEFOEEBRIHEZCS-UHFFFAOYSA-N 218.304 1.010 0 50 BDAA O=C(O)CSc1n[nH]c(-c2ccco2)n1 285733 DRKDHTIUTZPSCI-UHFFFAOYSA-N 225.229 1.241 0 50 BDAA in-vitro Fc1cccc(F)c1CN1CCNCC1 20286877 DCUMZROHXKMGAR-UHFFFAOYSA-N 212.243 1.370 0 50 BDAA in-vitro CN(C)C(=O)c1ccc(Cn2ccnn2)cc1 128056519 QRAMYARIGYBGID-UHFFFAOYSA-N 230.271 1.028 0 50 BDAA CC1=NO[C@](C)(c2nc(C3CC3)no2)C1 1615550742 MFHGGSZDOKODJC-JTQLQIEISA-N 207.233 1.958 0 50 BDAA COc1ccc2c(C(CO)CO)cccc2c1 35287415 NFIRKFSLLJQYOU-UHFFFAOYSA-N 232.279 1.917 0 50 BDAA in-vitro O=Cc1cc2cc3c(cc2[nH]c1=O)CCC3 13998109 VWIRESSWOYSNRK-UHFFFAOYSA-N 213.236 1.829 0 50 BDAA CC(C)(C)OC(=O)N1CCC(F)(C(=O)O)CC1 14984838 NRQOTEPIFSRDMH-UHFFFAOYSA-N 247.266 1.810 0 50 BDAA CC(C)C1N2CC3(C)CN1CC(C)(C2)C3=O 19326169 FTEJOFLBOVKXSP-UHFFFAOYSA-N 222.332 1.195 0 50 BDAA COCCCNC(=O)COc1ccc(F)cc1 19935046 RMCWFPGTKWNCHZ-UHFFFAOYSA-N 241.262 1.357 0 50 BDAA COc1cccc(N2C(=O)C=CC2=O)c1 97282 UNCUTNPWBZKJHD-UHFFFAOYSA-N 203.197 1.125 0 50 BDAA in-vitro O=C(O)[C@@H](c1ccccc1)N1CCOCC1 810222 OZJNQHRPTQSJDF-LLVKDONJSA-N 221.256 1.145 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CC(CC(=O)O)C1 2577454 VEFHUWJIRFTGRB-UHFFFAOYSA-N 215.249 1.328 0 50 BDAA in-vitro O=C(Nc1ncccn1)[C@H]1CCC[C@@H](C(=O)O)C1 111471018 XRRYLMGQLSFZNV-DTWKUNHWSA-N 249.270 1.306 0 50 BDAA c1ccn2c([C@@H]3CCCNC3)nnc2c1 4219063 ZWXUXOSRVISZHS-SECBINFHSA-N 202.261 1.196 0 50 BDAA in-vitro Oc1ccc2c(c1)[C@H](N[C@H]1C[C@@H](O)C1)CCC2 295844335 DNIJXRQHHMNKOL-SCDSUCTJSA-N 233.311 1.883 0 50 BDAA O=C(Cc1ccco1)NCCc1ccnc(O)c1 2325854156 QCGCFDQMSQKQIF-UHFFFAOYSA-N 246.266 1.282 0 50 BDAA c1ccc(-c2cn[n+]3ccccc3n2)cc1 401852 POYWUISDAZYWMM-UHFFFAOYSA-N 208.244 1.882 0 50 BDAA Oc1ccccc1I 409257 KQDJTBPASNJQFQ-UHFFFAOYSA-N 220.009 1.997 0 50 BDAA in-vitro Nc1c(Br)cccc1C(=O)O 1703679 SRIZNTFPBWRGPB-UHFFFAOYSA-N 216.034 1.730 0 50 BDAA C[C@H]1Cc2ccccc2N1S(C)(=O)=O 6701904 INAAAWAHHXNOPL-QMMMGPOBSA-N 211.286 1.397 0 50 BDAA Nc1ccc([C@H](O)CN2CCCCC2)cc1 9879378 UOFGVNBTBSIFTR-CYBMUJFWSA-N 220.316 1.788 0 50 BDAA CN(Cc1cscn1)Cc1ncc[nH]1 111206729 KRMNQYLNJLVXJQ-UHFFFAOYSA-N 208.290 1.498 0 50 BDAA O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1nccs1 100237651 YZAZRTPOFWTHDJ-XSPKLOCKSA-N 246.291 1.455 0 50 BDAA CCc1c(C)nc2c(O)cccn2c1=O 39242163 OVODQUQALNUNAB-UHFFFAOYSA-N 204.229 1.271 0 50 BDAA O=C(NCc1ccccc1)[C@@H]1CC12CCNCC2 70251843 JSXMLZRAZZKYTC-ZDUSSCGKSA-N 244.338 1.693 0 50 BDAA CC(C)N(C(=O)C(=O)O)c1ccccc1 5760318 HYHJOUPYTUBFIX-UHFFFAOYSA-N 207.229 1.513 0 50 BDAA biogenic,in-vitro CC(C)(C[S@](=O)c1ccc(O)cc1)C(=O)O 12336848 LMCJCLABELTAGC-MRXNPFEDSA-N 242.296 1.611 0 50 BDAA CCOC(=O)c1csc(C[C@@H]2CCNC2)n1 260690553 JWDNKXVJHSATQL-QMMMGPOBSA-N 240.328 1.472 0 50 BDAA Cc1c(CNCc2cncs2)cnn1C 156538177 GIZFJAVMWUJZPT-UHFFFAOYSA-N 222.317 1.475 0 50 BDAA O=C1NCC[C@@H]1N1CCc2ccc(Cl)cc21 240407456 FMKJHEGZUVRZOC-JTQLQIEISA-N 236.702 1.591 0 50 BDAA CCN1CCC(N2CCC(C(=O)O)CC2)CC1 86727739 HHQCAVRWIBNDLH-UHFFFAOYSA-N 240.347 1.267 0 50 BDAA CCCn1nccc1-c1cnn(CCC(N)=O)c1 426479817 UPRVMAQHKCGCSS-UHFFFAOYSA-N 247.302 1.032 0 50 BDAA Cc1cnc(NC[C@H](CO)Cc2ccco2)nc1 95369952 PIQVNTLRIJLIFG-LLVKDONJSA-N 247.298 1.641 0 50 BDAA COc1cc(N2C[C@@H](C)[C@](O)(C3CC3)C2)ncn1 91518851 JJSIFUYWFPBOQY-RNCFNFMXSA-N 249.314 1.082 0 50 BDAA c1cc(Cn2ccnc2[C@H]2CCCNC2)ccn1 96032251 ZEXLGDDSLHGKHY-ZDUSSCGKSA-N 242.326 1.793 0 50 BDAA CO[C@H](C)CN1CCN(C)c2ccccc21 182336295 LJBWQSUTMUJPGP-LLVKDONJSA-N 220.316 1.978 0 50 BDAA CN1CCC(N(C)CCC2(O)CCCC2)CC1 823664767 LZTCEAJAIPBUER-UHFFFAOYSA-N 240.391 1.708 0 50 BDAA COCCc1nc(Cc2ccccc2OC)n[nH]1 584887878 UFRRWRJWDHSMTI-UHFFFAOYSA-N 247.298 1.593 0 50 BDAA Cc1cc2c[nH]nc2cc1[C@@H]1C[C@@H](C)[C@H](N)CN1 757213819 RBCUFBRFENJLTC-IUPBHXKESA-N 244.342 1.869 0 50 BDAA Cc1cc(N2Cc3c[nH]nc3C[C@@H](C)C2)ncn1 952994636 SFUXYPLLHMGQKN-SECBINFHSA-N 243.314 1.707 0 50 BDAA CC(C)[C@H](N)C1(O)CCC2(CC1)OCCO2 958527914 IJXGHIMMSBJIJR-JTQLQIEISA-N 229.320 1.018 0 50 BDAA CN1[C@H]2CC[C@H]1CC(O)([C@H](N)CC(C)(C)C)C2 958528849 WPHAVFRQVZNWRS-SDDRHHMPSA-N 240.391 1.738 0 50 BDAA N[C@H](C1CCC1)C1(O)CC(CF)(CF)C1 958528584 VSUXPYMZIGUWCR-SECBINFHSA-N 219.275 1.564 0 50 BDAA CC(C)(C)OC(=O)N1CCC=C[C@@H]1C(=O)O 1772769589 NIZXUSLOWBFRAZ-MRVPVSSYSA-N 227.260 1.637 0 50 BDAA O=C(c1ncccc1O)N1CCOC[C@@H]1C1CC1 133613572 IGDADHLDFGQCGW-SNVBAGLBSA-N 248.282 1.038 0 50 BDAA COCCCc1nc2c(c(=O)[nH]1)CCCCC2 86963286 WHCBYKXZJMHNNJ-UHFFFAOYSA-N 236.315 1.618 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@H]2CC[C@@]2(C(=O)O)C1 91304565 HFZDQTVYEXMISZ-QPUJVOFHSA-N 241.287 1.718 0 50 BDAA in-vitro CC(C)(C)OC(=O)N[C@@H]1CNCC[C@H]1F 95630144 PHKRFWRGEVHCAT-HTQZYQBOSA-N 218.272 1.211 0 50 BDAA in-vitro Cn1ncnc1C(=O)Cc1ccc(F)cc1F 304567995 ZODMOTYRCPYGMC-UHFFFAOYSA-N 237.209 1.519 0 50 BDAA CCCNCCNC(=O)[C@H]1C[C@H]1C1CC1 170053068 RSZFGIRZCKWPBF-QWRGUYRKSA-N 210.321 1.148 0 50 BDAA C[C@H]1OCCC[C@H]1C(=O)Nc1cn[nH]c1 188603275 LQHSTHHXXKRIJF-VXNVDRBHSA-N 209.249 1.163 0 50 BDAA C=CC(=O)N1CCc2c(cccc2OC)C1 791398970 MTDBMUWLIMVIPY-UHFFFAOYSA-N 217.268 1.766 0 50 BDAA COc1ccc(/C=C/C(=O)O)cc1OC 116202 HJBWJAPEBGSQPR-GQCTYLIASA-N 208.213 1.802 0 50 BDAA endogenous,in-man CCOC(=O)C1=C(C)NC(=O)N[C@@H]1C(C)C 406819 DDXOEBXUIKNMHW-SECBINFHSA-N 226.276 1.161 0 50 BDAA in-vitro COc1ccc(COc2cc(C(=O)O)on2)cc1 218625372 UIMYDHSKYAJZRW-UHFFFAOYSA-N 249.222 1.960 0 50 BDAA in-vitro CN(C)C[C@@H](NC(N)=O)c1ccc(Cl)cc1 225792117 NJSYYJDVLMGZRD-SNVBAGLBSA-N 241.722 1.611 0 50 BDAA NC[C@H]1CCN(CCc2ccccc2)C1 2884189 FJHBXXSVOVHAEM-CYBMUJFWSA-N 204.317 1.510 0 50 BDAA in-vitro COC(=O)c1cccc2sc(N)nc12 6453221 JWSQSUAAMGQUJI-UHFFFAOYSA-N 208.242 1.665 0 50 BDAA in-vitro Cc1cc(O)nc(C(=O)N2CC[C@@H](C)[C@H]2C)c1 334396981 CQPKLXAIJXNDPS-NXEZZACHSA-N 234.299 1.966 0 50 BDAA O=c1ccc2cc(Br)cnc2[nH]1 12359553 BCEWGGGNOQNYKK-UHFFFAOYSA-N 225.045 1.686 0 50 BDAA in-vitro CC(C)CNS(=O)(=O)c1ccccn1 35287631 FZYUIJASXBXSOZ-UHFFFAOYSA-N 214.290 1.016 0 50 BDAA in-vitro Cc1ccnc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)c1 15685606 BLZYKTGYNFAZQH-PHIMTYICSA-N 242.278 1.846 0 50 BDAA N[C@@H]1COc2ccc(Br)cc2C1 16083025 BUFGYKCIZBYJSH-QMMMGPOBSA-N 228.089 1.711 0 50 BDAA OC[C@@H]1CCCN(Cc2ccccc2)C1 210014 GEXYNZFTVPXBBB-CYBMUJFWSA-N 205.301 1.891 0 50 BDAA in-vitro CCN1C[C@H](CNC)Oc2ccccc21 3888918 SRHOYMFCVAJPNQ-JTQLQIEISA-N 206.289 1.493 0 50 BDAA in-vitro NCC1CCN(Cc2ccc(F)cc2)CC1 4342626 AHUXENJTFOMIKS-UHFFFAOYSA-N 222.307 1.996 0 50 BDAA in-vitro CCOC(=O)[C@@H]1CCc2ccccc2N1 5486938 VQCZFBAEEZXPBC-NSHDSACASA-N 205.257 1.976 0 50 BDAA in-vitro CCCC(=O)NC[C@H]1CCO[C@@H]1C(C)C 253431195 GLVRDNNMBHKXRR-ZYHUDNBSSA-N 213.321 1.964 0 50 BDAA C[C@@H](NC(=O)[C@@H]1CCCC(F)(F)CC1)C(=O)O 1875288628 PVVDNFAJEBXVPU-HTQZYQBOSA-N 249.257 1.791 0 50 BDAA C[C@@H]1CC[C@H](N2CCN(c3ncccn3)CC2)C1 213780 GFQJDDJRQNGHJG-OLZOCXBDSA-N 246.358 1.787 0 50 BDAA C[C@H](c1ccco1)N(C)C(=O)[C@H]1C[C@H]1C(=O)O 262580694 FNHDGYKMKZFUKI-HRDYMLBCSA-N 237.255 1.520 0 50 BDAA Cc1nccc(N[C@H]2CCC[C@@H]2N(C)C)n1 309900086 HGDLTOIAEVMXDS-QWRGUYRKSA-N 220.320 1.680 0 50 BDAA O=C(C[C@@H]1C=CCCC1)NCC1(C(=O)O)CC1 909645659 QSTSKXMAQZFEPQ-SNVBAGLBSA-N 237.299 1.714 0 50 BDAA CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21 57421 MHWLWQUZZRMNGJ-UHFFFAOYSA-N 232.239 1.423 0 50 BDAA biogenic,world Cc1ccc(N2CCS[C@H]2C(N)=O)cc1 53193 ZQDBPJYYUNZLFC-NSHDSACASA-N 222.313 1.360 0 50 BDAA COC(=O)NC(=O)c1ccc(Cl)cc1 108048 CCDRZBQULBSJLQ-UHFFFAOYSA-N 213.620 1.836 0 50 BDAA C=CC(=O)NC[C@H]1OCCc2ccccc21 270988 NBIYCWPWIWCOQU-GFCCVEGCSA-N 217.268 1.603 0 50 BDAA OC[C@@H](O)COc1cccc(C(F)(F)F)c1 2041748 VLHNLWRHUSZUIU-MRVPVSSYSA-N 236.189 1.437 0 50 BDAA CCC[C@@H]1C(=O)NCCN1C(=O)c1ccoc1 225530131 DFKFUJYAXJSJNW-SNVBAGLBSA-N 236.271 1.020 0 50 BDAA CCOC(=O)CC(=O)N1CCc2ccccc21 9784137 KYMWMZUBGUNZEA-UHFFFAOYSA-N 233.267 1.529 0 50 BDAA F[C@H]1CN[C@H](c2nc(-c3ccncc3)no2)C1 409422951 JWAYNCWXNSMRKT-BDAKNGLRSA-N 234.234 1.504 0 50 BDAA Nc1cc(Br)ccc1C=O 21299684 ZZVUOSVSPAPBEJ-UHFFFAOYSA-N 200.035 1.844 0 50 BDAA in-vitro O=C1C[C@H]2CC[C@@H](CN1)N2c1nccs1 65455300 HXUUDNHUZWIFHD-SFYZADRCSA-N 223.301 1.000 0 50 BDAA CC(C)(C(=O)NCC(F)(F)F)c1cnc[nH]1 330978099 ULVOATAIVSYTCZ-UHFFFAOYSA-N 235.209 1.366 0 50 BDAA COC(=O)Cc1cn(C)c2ccccc12 38251895 JWLZLLFFFQKDHR-UHFFFAOYSA-N 203.241 1.894 0 50 BDAA O=C(NCc1ccco1)N[C@H]1CC[C@@H](F)C1 334170541 BGMHFYIJWCBTDY-BDAKNGLRSA-N 226.251 1.969 0 50 BDAA C[C@@]1(CNc2ncccc2F)CCC(=O)N1 335227981 BLWANAHLHRGBQP-NSHDSACASA-N 223.251 1.301 0 50 BDAA O=C(NC[C@H]1CCSC1)[C@@H]1CC1(F)F 336261414 AYUYAOGPWIAHFE-RQJHMYQMSA-N 221.272 1.511 0 50 BDAA Cc1ccc(NC(=O)N2CC[C@@](C)(O)C2)cc1 175438535 MQHTTWYISFOPEU-CYBMUJFWSA-N 234.299 1.984 0 50 BDAA Cc1ccc([C@@H](C)NC(=O)C2=NCCN2)cc1 40456257 MOPDHQDAXSBKCH-SNVBAGLBSA-N 231.299 1.174 0 50 BDAA CCOC(=O)Cc1csc(CN(C)C)n1 45206624 BBKAJPAGUWSCEK-UHFFFAOYSA-N 228.317 1.310 0 50 BDAA in-vitro CC1(C)CC(=O)Nc2ccccc2S1(=O)=O 44604933 FBGGQECFTWWSDS-UHFFFAOYSA-N 239.296 1.581 0 50 BDAA COc1ccc(CN2C[C@@H]2C(=N)O)cc1 82156070 FQQSQACJQMTYIH-VUUHIHSGSA-N 206.245 1.415 0 50 BDAA C[C@@H]1CN(CCn2ccnc2)CCC1(F)F 289844184 PHWTZJBJIRVWTA-SNVBAGLBSA-N 229.274 1.860 0 50 BDAA COc1cccc(OC)c1-c1nc(C)n(C)n1 145022033 XMDJIKVHRRKIQU-UHFFFAOYSA-N 233.271 1.808 0 50 BDAA c1cncc(OCc2nc([C@H]3CCOC3)no2)c1 96163887 MBWVPRCBPWAAGM-VIFPVBQESA-N 247.254 1.548 0 50 BDAA O=S1(=O)C=C(NCc2ccco2)CCC1 606427565 DOKUEUHMFOFBJV-UHFFFAOYSA-N 227.285 1.419 0 50 BDAA CC[C@@H](NCCc1nc(N)n[nH]1)C1CCCC1 534636311 KTAFUOXHLWLBEA-SNVBAGLBSA-N 237.351 1.488 0 50 BDAA CCCn1ccnc1CNC(=O)c1ncoc1C 534588935 DDFPDWWCCUXDEQ-UHFFFAOYSA-N 248.286 1.520 0 50 BDAA NC(=O)c1ccc(-c2nccn2C2CC2)cc1 1940195996 BLPYJEYWEYHXBS-UHFFFAOYSA-N 227.267 1.984 0 50 BDAA CON(C)CCCNC(=O)c1cc(C)sn1 863947911 NDXSEIMVXLHURE-UHFFFAOYSA-N 243.332 1.065 0 50 BDAA CO[C@H]1CN(CCCCc2ccccc2)C[C@@H]1O 670441445 MJRMEBTUBXYFMD-GJZGRUSLSA-N 249.354 1.701 0 50 BDAA CC(=O)N1CC[C@@H](CCC(=O)O)[C@@H](C)C1 872324762 OATUADANJMRUDQ-WCBMZHEXSA-N 213.277 1.356 0 50 BDAA CCOc1nc(N[C@@H](C)C(=O)O)ncc1Cl 864096828 JOBVYKQASONUJZ-YFKPBYRVSA-N 245.666 1.414 0 50 BDAA CCc1ncc(NC2CCC2)c(C(=O)O)n1 1875319187 RVLFLPRACFUEGU-UHFFFAOYSA-N 221.260 1.702 0 50 BDAA Cn1cncc1[C@H](N)C1(O)CCCCCCC1 958527477 AAGZOZMHGBUOPW-LBPRGKRZSA-N 237.347 1.895 0 50 BDAA Cc1nc2ccc(Br)nn2n1 1775955183 BYDXKKMMFGJTKD-UHFFFAOYSA-N 213.038 1.195 0 50 BDAA Cc1ccc(CN)c(OC[C@H]2CCOC2)c1 51581370 JBPMLIRZXQJDRX-NSHDSACASA-N 221.300 1.869 0 50 BDAA in-vitro C=CC(=O)NCCc1cccc2oc(C)nc12 1353225025 GNHAFZFIEVRZQE-UHFFFAOYSA-N 230.267 1.981 0 50 BDAA COCCN1CC[C@@H](CNC2CCCC2)C1 76461756 SFIBYSBWEYMYQQ-LBPRGKRZSA-N 226.364 1.487 0 50 BDAA CC[C@H](CO)NC(=O)c1cc(C)cc(C)c1O 305788567 BYFGOCLJVZAZKP-SNVBAGLBSA-N 237.299 1.510 0 50 BDAA Cn1cccc1C(=O)N1CCC[C@H]2C[C@H]21 585082280 WOZGRZIPFIEQEQ-GXSJLCMTSA-N 204.273 1.650 0 50 BDAA COC(=O)[C@](C)(CNC(C)=O)c1ccccc1 188493058 FJHAAXUJZFGATE-CYBMUJFWSA-N 235.283 1.253 0 50 BDAA C[C@H]1OCCC[C@H]1C(=O)NCc1ccncc1 190300043 JKZBXGPHNWXURX-ZYHUDNBSSA-N 234.299 1.513 0 50 BDAA Cc1ccnc(NC(=O)C2CC=CC2)n1 194646862 LOLGFHHFYHVWBO-UHFFFAOYSA-N 203.245 1.690 0 50 BDAA CC(C)(C)OC(=O)N1CCC(C(N)=O)CC1 129000 YHFUWPUJUMZXBD-UHFFFAOYSA-N 228.292 1.119 0 50 BDAA aggregator,in-vitro CC(C)(C)OC(=O)NCCC1CC(N)C1 709593349 RCQGTXPMSULHCM-UHFFFAOYSA-N 214.309 1.639 0 50 BDAA CC(C)(C)OC(=O)NC12CC(CCO)(C1)C2 307633148 NNCFIIKJKGWWFZ-UHFFFAOYSA-N 227.304 1.816 0 50 BDAA C[C@@]1(C(=O)NCc2ccc[nH]2)CC1(F)F 335037883 IPYUWIJIHKODPY-VIFPVBQESA-N 214.215 1.676 0 50 BDAA Cc1ocnc1CNCc1cccc(F)c1N 1875284657 DWDDXFPQYWATKN-UHFFFAOYSA-N 235.262 1.994 0 50 BDAA C=CC(=O)N[C@@H]1CCC[C@@H]1Cc1cc(C)nn1C 1615563947 ZZMRJYQMMOAFLS-DGCLKSJQSA-N 247.342 1.742 0 50 BDAA O=C(Cc1nc(C2CC2)cs1)NCCF 1635457946 AARJKTIHYIGEME-UHFFFAOYSA-N 228.292 1.649 0 50 BDAA OC[C@H]1CCCN1Cc1ccc2c(c1)OCO2 11727404 HYUQEQNTEQNOHP-LLVKDONJSA-N 235.283 1.372 0 50 BDAA Cc1nc(C)c(C(=O)O)c(O)c1Br 5297370 GXWVLFZDHVVCGO-UHFFFAOYSA-N 246.060 1.865 0 50 BDAA COC(=O)/C=C(/C)OP(=O)(OC)OC 1678155 GEPDYQSQVLXLEU-WAYWQWQTSA-N 224.149 1.481 0 50 BDAA O=C(O)c1cnn(-c2ccc(F)cc2)c1 4384277 VHGLETHNIUVDGO-UHFFFAOYSA-N 206.176 1.710 0 50 BDAA in-vitro CCOC(=O)[C@@H](O)c1ccc(Cl)cc1 35287497 NMKKKUVPOGMEJL-VIFPVBQESA-N 214.648 1.937 0 50 BDAA in-vitro NC(=O)[C@@H]1CCCN(Cc2ccc(F)cc2)C1 278813 DPWAZNKOJKMLTR-LLVKDONJSA-N 236.290 1.523 0 50 BDAA Cn1cc(CCCNc2ccc(F)cn2)cn1 225819269 VYTQGABOSJELGN-UHFFFAOYSA-N 234.278 1.999 0 50 BDAA C[C@@H](C(=O)O)N(C(=O)c1cccs1)C1CC1 261591755 VOJYBZUZEOHOCN-ZETCQYMHSA-N 239.296 1.826 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@]2(N)CC[C@H]1C2 117685681 JUHLFJPXUANZKU-GZMMTYOYSA-N 212.293 1.487 0 50 BDAA Cc1cc(C[C@@H](C)NC(=O)N2CCCC2)n[nH]1 134419181 OMOBRFPRJVZTDM-SECBINFHSA-N 236.319 1.455 0 50 BDAA NC(=O)N[C@@H](c1ccccc1)c1cccnc1 227820 MHSJESGSHGBZPS-LBPRGKRZSA-N 227.267 1.839 0 50 BDAA Nc1ccc2c(c1)C(=O)N(C[C@@H]1CCCO1)C2=O 313040 TTYSIUHVAUMLIP-VIFPVBQESA-N 246.266 1.044 0 50 BDAA CC(C)(C)c1ccc(S(=O)(=O)NN)cc1 393057 VFQNBUDJNQNYIB-UHFFFAOYSA-N 228.317 1.136 0 50 BDAA CC(=O)OC1CCC(OC(C)=O)CC1 400537 SRBNSUPEEJZGCH-UHFFFAOYSA-N 200.234 1.424 0 50 BDAA CC(C)N(C(N)=O)c1ccc2c(c1)OCO2 401261 CHOBLILHXVGGLT-UHFFFAOYSA-N 222.244 1.709 0 50 BDAA CCN(c1ccccc1)[C@@H]1SC(=O)NC1=O 1202635 UACJGZVMQCSPJC-SNVBAGLBSA-N 236.296 1.822 0 50 BDAA CN(C)CC(CN(C)C)C(=O)c1ccccc1 1571874 CDASBFCBFLQVBG-UHFFFAOYSA-N 234.343 1.609 0 50 BDAA CC(C)NC(=O)C(=O)Nc1ccc(Cl)cc1 2025840 ISSUAQCPDIDESG-UHFFFAOYSA-N 240.690 1.803 0 50 BDAA O=Cc1cc(Br)cc2c1OCO2 2524323 GSUMLIBYYGBVMW-UHFFFAOYSA-N 229.029 1.990 0 50 BDAA C[C@@H]([C@@H](O)c1ccccc1)N(C)C(=O)CF 2583619 KSTGIVVNSIGUMP-JOYOIKCWSA-N 225.263 1.536 0 50 BDAA CC(=O)Oc1ccccc1/C=C1\CCOC1=O 2839302 SJTUIWYMFJUMBK-DHZHZOJOSA-N 232.235 1.942 0 50 BDAA O=C(O)CCCNC(=O)C(F)(F)C(F)(F)F 3093309 HZPYXMAAOWZQHS-UHFFFAOYSA-N 249.135 1.165 0 50 BDAA CC(=O)Nc1ccccc1C(=O)N1CCCC1 3195646 IVLJXMJJSIPOER-UHFFFAOYSA-N 232.283 1.881 0 50 BDAA Cc1cc(C)cc(CN2CCNC(=O)C2)c1 7017399 GWLICOGBZBDSOD-UHFFFAOYSA-N 218.300 1.235 0 50 BDAA Cc1ccc(=O)n(Cc2csc(C3CC3)n2)n1 225518293 QXKXHEQLLLJMAI-UHFFFAOYSA-N 247.323 1.934 0 50 BDAA CCN1CCN(Cc2ccsc2)CC1 22027538 NMDPOSXHPQQJFB-UHFFFAOYSA-N 210.346 1.886 0 50 BDAA COC(=O)C(=O)CC(=O)c1ccc(OC)cc1 100007908 RSKKVNLCWKPWEI-UHFFFAOYSA-N 236.223 1.010 0 50 BDAA COc1ncc(-c2ccsc2C(=O)O)cn1 309290550 OFROAFVHIVTYAE-UHFFFAOYSA-N 236.252 1.912 0 50 BDAA Cc1cc(C)c(CN2CCO[C@H](CN)C2)cc1C 65397389 YYFLMDNMQBCXNK-OAHLLOKOSA-N 248.370 1.771 0 50 BDAA CCCc1nnc(N(C)C[C@@H]2CCOC2)s1 301662866 KLZBTOLOCYMCRG-VIFPVBQESA-N 241.360 1.963 0 50 BDAA Brc1cccc([C@@H]2CNCCN2)c1 38531554 KOGWBQXWQJLZEN-JTQLQIEISA-N 241.132 1.683 0 50 BDAA CCOc1ccc(NC(=O)[C@H](C)O)cc1 393730 GHZNWXGYWUBLLI-QMMMGPOBSA-N 209.245 1.405 0 50 BDAA biogenic,in-vitro O=C(O)C(CCCc1ccccc1)C(=O)O 1602506 KRZLPCLVDVLDJZ-UHFFFAOYSA-N 222.240 1.795 0 50 BDAA CC1(C)C[C@@H](O)CN1C(=O)c1cccnc1 258997453 BSGZCVBWZIVWPC-SNVBAGLBSA-N 220.272 1.067 0 50 BDAA S=C1NCC(c2ccccc2Cl)CN1 71784476 PGJCPYKETCYMEM-UHFFFAOYSA-N 226.732 1.901 0 50 BDAA CC(C)N1CCN(c2ccncc2CO)CC1 126421331 NPJMHQCCPYWWNX-UHFFFAOYSA-N 235.331 1.104 0 50 BDAA O=C1c2cccnc2C(=O)N1c1ccc(O)cc1 37974415 CMFTWQKVORIEHI-UHFFFAOYSA-N 240.218 1.588 0 50 BDAA CC[C@H]1OCCC[C@@H]1C(=O)Nc1cn[nH]c1 335282566 ADRUJSSKRHSWQG-VHSXEESVSA-N 223.276 1.553 0 50 BDAA NCc1ccc(S(=O)(=O)c2ccccc2)cc1 82048495 MTVXOTIZNSJKIY-UHFFFAOYSA-N 247.319 1.978 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@@]2(C[C@H]2C(=O)O)C1 91304549 QXRGGYBREHVBNA-QPUJVOFHSA-N 241.287 1.718 0 50 BDAA CC(C)[C@H](CO)N[C@H](C)c1cncc(F)c1 232765439 ISMKWEAFUHHREH-SKDRFNHKSA-N 226.295 1.888 0 50 BDAA COC(=O)[C@@H]1CSCN1C(=O)OC(C)(C)C 97756713 LKAZETDWVWEZSD-ZETCQYMHSA-N 247.316 1.469 0 50 BDAA Cc1cc(-c2ncc3ncn(C)c3n2)ccn1 1240714956 OICVEEJHNXPNIQ-UHFFFAOYSA-N 225.255 1.734 0 50 BDAA CCOCCOc1cccc(-c2ncnn2C)c1 91364935 MYHIUKZPQRKCCN-UHFFFAOYSA-N 247.298 1.897 0 50 BDAA CN=[S@@](C)(=O)c1ccccc1C(=O)O 521399717 JXXXLCANESPHSO-AWEZNQCLSA-N 213.258 1.471 0 50 BDAA CC(C)CNC(=O)Nc1ncc(C(=O)O)o1 725256603 XLDQFKCJYJNCJK-UHFFFAOYSA-N 227.220 1.150 0 50 BDAA CCC[C@@H]1CN(c2cnccn2)CCN1 585139268 PHBCRNKRTJXGOI-SNVBAGLBSA-N 206.293 1.055 0 50 BDAA C[C@@H](CCO)NCc1ncc(C(F)(F)F)[nH]1 1875275014 NWOIFQKIIINIOU-LURJTMIESA-N 237.225 1.289 0 50 BDAA O=C1Nc2c(Br)ccc(F)c2C1=O 91301189 OTHDRAOYSKYFRW-UHFFFAOYSA-N 244.019 1.723 0 50 BDAA in-vitro CC1(CNC(=O)OC(C)(C)C)CCNCC1 95644315 VKIYCSNDWNMPKU-UHFFFAOYSA-N 228.336 1.901 0 50 BDAA in-vitro CC(C)c1nnc(CN[C@H](C)[C@@H]2CCCO2)o1 170077396 MYRFCVAHGULKFD-ZJUUUORDSA-N 239.319 1.850 0 50 BDAA O=C1CCCN1C(=O)CSC[C@H]1CCCO1 191758349 VIFSTUBQDBPFOM-SECBINFHSA-N 243.328 1.048 0 50 BDAA c1coc(CCc2nnc3n2CCOC3)c1 575935199 JGKNBUYGQUAVJV-UHFFFAOYSA-N 219.244 1.187 0 50 BDAA CCOC(=O)[C@@H](CC)C(=O)C(F)(F)F 2559558 RRFFKINDACKLJY-YFKPBYRVSA-N 212.167 1.707 0 50 BDAA in-vitro CO[C@@H]1C[C@@H](c2ncc[nH]2)N(c2ncccn2)C1 643745048 MYBHXKNWAAQGGC-ZJUUUORDSA-N 245.286 1.166 0 50 BDAA CN(C(=O)CCc1ccncc1)C1CCNCC1 131224022 OVMWAOAMNLNUBY-UHFFFAOYSA-N 247.342 1.225 0 50 BDAA COc1cccc2c1CCN([C@@H](C)C(=O)O)CC2 263579613 UYUZIMNVJVZZIZ-JTQLQIEISA-N 249.310 1.569 0 50 BDAA N[C@@H]1C[C@@H]2C[C@@H](C(=O)NC3CCC=CCC3)C[C@@H]21 1615001266 NTZPNMJLUMSOEM-UZGDPCLZSA-N 248.370 1.975 0 50 BDAA COC[C@@H](C)NC(=O)Cc1cccs1 5674597 XCFBLVKTKPXYNQ-MRVPVSSYSA-N 213.302 1.442 0 50 BDAA C[C@H]1CN(C[C@H](O)C(F)(F)F)C[C@@H](C)O1 12345010 WVPXEOVLFHYBAJ-RNJXMRFFSA-N 227.226 1.019 0 50 BDAA Brc1ccc(N2CCNCC2)cn1 13704043 OVRZSDRDBJDKBF-UHFFFAOYSA-N 242.120 1.254 0 50 BDAA CC1CCN(CCN(C)c2cncc(N)n2)CC1 1857668630 RTQLFMJFLVSFAM-UHFFFAOYSA-N 249.362 1.227 0 50 BDAA Cc1nn(C)c(C(=O)NC[C@H]2CC2(F)F)c1C 1857702244 FWOUKPYFCONBBZ-MRVPVSSYSA-N 243.257 1.422 0 50 BDAA C[C@H](NC(=O)c1ccccc1Cl)C(=O)O 114830 SFHWUYGTNAGDHT-LURJTMIESA-N 227.647 1.543 0 50 BDAA in-vitro O=C(CCC1CCCC1)N1CCNCC1 245523 PUCYMVZANVWWKV-UHFFFAOYSA-N 210.321 1.389 0 50 BDAA in-vitro Nc1cc(Cl)nc(N2CCOCC2)c1 114824409 MQMWPHZNMJNGAY-UHFFFAOYSA-N 213.668 1.154 0 50 BDAA in-vitro Cc1cc(I)ccn1 14983064 RZRJLVROVUWDKL-UHFFFAOYSA-N 219.025 1.995 0 50 BDAA in-vitro Oc1nc(O)c2cnc(Cl)c(F)c2n1 1857791664 UQERDTKJRJNCHD-UHFFFAOYSA-N 215.571 1.229 0 50 BDAA CC(C)(C)SCCNC(=O)[C@H]1CCNC1 236595744 OXXKMSIXHJCMDG-VIFPVBQESA-N 230.377 1.244 0 50 BDAA O=C(NCC[C@H]1CCCOC1)c1ccncc1 529597011 KMKRKRNZIMJHPW-LLVKDONJSA-N 234.299 1.628 0 50 BDAA CCc1cnc(N)nc1NCCN1CCCCC1 91943013 AVBVILOAWMFYPN-UHFFFAOYSA-N 249.362 1.519 0 50 BDAA CCn1ncc(CNc2ncccc2F)n1 840882657 QOSSKFGQPRLFLA-UHFFFAOYSA-N 221.239 1.444 0 50 BDAA O=C(Nc1cnn[nH]1)c1ccc2c(n1)CCCC2 2325763920 GXWWRTZRDCNBLE-UHFFFAOYSA-N 243.270 1.331 0 50 BDAA Cc1c(CO)cnn1-c1ccc(F)cc1 161957 QJPGMVFNIWHOIY-UHFFFAOYSA-N 206.220 1.812 0 50 BDAA in-vitro CCOc1ccc(NC(=O)C[C@H](C)O)cc1 156801 LIAWQASKBFCRNR-VIFPVBQESA-N 223.272 1.795 0 50 BDAA biogenic,world Cc1ccc(C(=O)NCc2ccccc2)c(=O)[nH]1 207844 DWTQLDVMIJJTDU-UHFFFAOYSA-N 242.278 1.613 0 50 BDAA Cc1cc(C)n(C(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)n1 214439 HEVSAZDNJFDDDR-MNOVXSKESA-N 248.282 1.807 0 50 BDAA Cc1cc(C)nc(NC(=O)CCCC(=O)O)c1 214516 IIRKQCNRPPCLSG-UHFFFAOYSA-N 236.271 1.892 0 50 BDAA O=C1CCC(=O)N1CNc1ccccc1Cl 231923 WKJSUDUWLBHDCA-UHFFFAOYSA-N 238.674 1.858 0 50 BDAA COc1cccc(NC(=O)CCCC(=O)O)c1 287750 OWZVGMTVBDSNGU-UHFFFAOYSA-N 237.255 1.889 0 50 BDAA COC(=O)CCC(=O)Nc1ccccc1F 1067527 FUZDVWXGWRUILG-UHFFFAOYSA-N 225.219 1.717 0 50 BDAA NC(=O)Nc1ccc(Cl)cc1C(=O)O 1734878 JHCTXLAWUCXDCM-UHFFFAOYSA-N 214.608 1.529 0 50 BDAA CC[C@@H](CO)NCc1ccc(OC)cc1 4837928 TVBHEFDNRRBGAK-NSHDSACASA-N 209.289 1.556 0 50 BDAA CCOc1ccccc1CNc1ncn[nH]1 6499837 JRFBLPDSWNOCAE-UHFFFAOYSA-N 218.260 1.816 0 50 BDAA Nc1cc(=O)[nH]c(Nc2ccccc2)n1 7495885 LGTZAEPRFMFTSK-UHFFFAOYSA-N 202.217 1.096 0 50 BDAA Cn1cncc1Cc1noc(-c2ccco2)n1 225601731 YAMJVNWLPRAOOC-UHFFFAOYSA-N 230.227 1.654 0 50 BDAA CC(C)(C)OC(=O)N[C@H]1C[C@](C)(N)C1 102237489 IDZXBLNHGNNOSO-WKFQBHICSA-N 200.282 1.391 0 50 BDAA CC(=O)c1cnc(N2CCCC2)nc1C 9225529 MUABHHFBBZHHCW-UHFFFAOYSA-N 205.261 1.588 0 50 BDAA c1cc(N2CCc3[nH]ncc3C2)nc(C2CC2)n1 112553869 QXBMJIRSGGTNQQ-UHFFFAOYSA-N 241.298 1.640 0 50 BDAA CCOc1ccnc(NCC(C)(C)COC)n1 310180751 NLKUYVQZDQLALA-UHFFFAOYSA-N 239.319 1.960 0 50 BDAA O=C1C2=C(NCCC2)C(=O)N1Cc1ccccc1 22050703 JJFNYKMZELJLBL-UHFFFAOYSA-N 242.278 1.193 0 50 BDAA in-vitro CC(=O)N/C(=C/c1ccccc1)C(=O)O 78599 XODAOBAZOQSFDS-JXMROGBWSA-N 205.213 1.248 0 50 BDAA biogenic,in-vitro CC1CCC2(CC1)N[C@H](C(=O)O)CS2 4837825 OSGSVPRXIZFUFN-ZCUBBSJVSA-N 215.318 1.682 0 50 BDAA Cc1cc(C)nc(NC[C@H]2CCCOC2)n1 38046315 VWZXLXOPLCIHSC-LLVKDONJSA-N 221.304 1.932 0 50 BDAA CC1(C)C[C@@H]1C(=O)N[C@H]1CCOC1(C)C 334897863 JSWGABCOWDPETB-BDAKNGLRSA-N 211.305 1.716 0 50 BDAA C[C@@H](C[S@@](C)=O)N(C)Cc1ccccc1 158573416 QNVFOUAMZDXEEL-NHYWBVRUSA-N 225.357 1.885 0 50 BDAA CC(C)(C)OC(=O)N[C@@H]1CNC[C@H]1CC1CC1 238109717 LOUUOEJXHZSPOI-GHMZBOCLSA-N 240.347 1.899 0 50 BDAA Cc1n[nH]cc1C(=O)N[C@@H]1CCC[C@@H](F)C1 335509751 KPAWORJUBQYSTB-RKDXNWHRSA-N 225.267 1.729 0 50 BDAA C[C@@]1(F)CCCN(CC(=O)N2CCC2)C1 336268707 GINHDLYIZZHDQH-LLVKDONJSA-N 214.284 1.043 0 50 BDAA COc1cc(C(=O)O)cc(C(=O)N2CC[C@@H]2C)c1 426494686 UWXBPZAMQAHSSZ-QMMMGPOBSA-N 249.266 1.628 0 50 BDAA O=C(O)c1cnn(-c2ccccc2)c1O 95531994 JFDZGUYZVCHRIG-UHFFFAOYSA-N 204.185 1.276 0 50 BDAA COC(=O)c1cccc2oc(S)nc12 95761139 AZOPGMJDMFFCGR-UHFFFAOYSA-N 209.226 1.903 0 50 BDAA CCOC1CN(C(=O)c2ccn(C(C)C)n2)C1 294265568 BUILMTPZTSSWPD-UHFFFAOYSA-N 237.303 1.325 0 50 BDAA COC[C@H]1CCCN1C(=O)c1cnc(C)nc1C 97773125 RTFZXYVFEGHSSN-LLVKDONJSA-N 249.314 1.344 0 50 BDAA c1cnc(CCc2nc([C@H]3CCOC3)no2)cn1 96161445 PRKYWDAZAACKJB-VIFPVBQESA-N 246.270 1.149 0 50 BDAA CC(C)n1nccc(Br)c1=O 255188439 JVUDTUFFYPEXRY-UHFFFAOYSA-N 217.066 1.587 0 50 BDAA Cc1c[nH]c(C(=O)N(C)Cc2cc(C)on2)n1 584898473 MGRXLFUDVNIUFO-UHFFFAOYSA-N 234.259 1.287 0 50 BDAA C=CC(=O)N[C@H](C)[C@@H](O)Cc1ccccc1 1875374811 FXRBXQVNLLZOFD-PWSUYJOCSA-N 219.284 1.281 0 50 BDAA CN(CC(C)(C)O)C(=O)Nc1ccns1 889118697 OZPPALLNJIMLFH-UHFFFAOYSA-N 229.305 1.378 0 50 BDAA NC[C@H](CCC(=O)O)C(F)(F)C(F)(F)F 1775956312 MQPWIHMEMNKWOL-BYPYZUCNSA-N 235.152 1.624 0 50 BDAA C=CC(=O)N1CCCC[C@H]1[C@H](O)C(F)(F)F 1776003476 RRPNQLHZMXZSLS-CBAPKCEASA-N 237.221 1.477 0 50 BDAA C[C@H](O)c1cccnc1Br 38866732 FLTIQQANTYJKSL-YFKPBYRVSA-N 202.051 1.897 0 50 BDAA in-vitro CNC(=O)[C@H](O)c1cc(Cl)cc(Cl)c1 305705772 DUEUUDGDFZYMKY-MRVPVSSYSA-N 234.082 1.773 0 50 BDAA C=CC(=O)N1C[C@@H]2C[C@H]3C[C@H]2[C@@H]1[C@H]3OC 306867772 QAJSODZKDUSVSK-XVPYXCLNSA-N 207.273 1.054 0 50 BDAA CCc1ccc([C@@H]2CN(C(N)=O)CCO2)cc1 191704592 JVZWZXLFXCCQOW-LBPRGKRZSA-N 234.299 1.701 0 50 BDAA CCc1ccccc1N1N=C(C(=O)O)CCC1=O 694815959 HMMMHJCUWYWYIC-UHFFFAOYSA-N 246.266 1.816 0 50 BDAA Cc1nc(C)c(CN2C[C@@H](O)[C@H](F)C2)s1 1506414684 QMZXANNBPULOIH-RKDXNWHRSA-N 230.308 1.275 0 50 BDAA COC(=O)Cn1cc(C=O)c2ccccc21 254489 ZKSBNZGJGCIDPQ-UHFFFAOYSA-N 217.224 1.627 0 50 BDAA in-vitro O=C(O)[C@@H]1COCC[C@@H]1c1ccccc1 215322391 QBTSHMVXBFVCQX-GHMZBOCLSA-N 206.241 1.891 0 50 BDAA Cc1nc(-c2cccc(C(=O)O)c2)no1 4200687 CEBJCUYZEOLQSC-UHFFFAOYSA-N 204.185 1.743 0 50 BDAA in-vitro O=C(O)c1nccn1Cc1ccccc1 19941720 QEEBXPXPYKOARL-UHFFFAOYSA-N 202.213 1.630 0 50 BDAA in-vitro C1C[C@@H]2NCC[C@]2(NCc2noc(C3CC3)n2)C1 1616041081 JXYJUPBNVSOLRU-GXFFZTMASA-N 248.330 1.321 0 50 BDAA Cc1noc(-c2cccc(C(=O)O)c2)n1 12370383 QDXOPMMHYKGSJG-UHFFFAOYSA-N 204.185 1.743 0 50 BDAA CS(=O)(=O)c1ccc(/C=C/C(=O)O)cc1 154240 UDUXYCSLRYYQNS-QPJJXVBHSA-N 226.253 1.188 0 50 BDAA in-vitro CCCN1C(=O)[C@@](O)(CC(C)=O)c2ccccc21 270721 OOANHZQZDVVMAI-CQSZACIVSA-N 247.294 1.610 0 50 BDAA in-vitro Cc1ncc(C)c(=N[C@@H](C)c2ncccn2)[nH]1 1857529445 IAMBANAKFJVXAK-VIFPVBQESA-N 229.287 1.478 0 50 BDAA CC(C)(C)OC(=O)N[C@@H]1COC(C)(C)[C@H]1O 1857782007 DNWQGXNFTMHTBM-SFYZADRCSA-N 231.292 1.049 0 50 BDAA CC(=O)[C@@H]1CC(=O)N(c2ccccc2C)C1 1857779787 KOQIRMVBVCKEKQ-LLVKDONJSA-N 217.268 1.937 0 50 BDAA CC(C)[C@@H]1CCCCN1C(=O)[C@H]1CCC(=O)N1 117298440 DUMZKWVSZONNLF-MNOVXSKESA-N 238.331 1.302 0 50 BDAA O=C(O)[C@H]1C[C@@H]1C(=O)Nc1ccc2c(c1)CCN2 310789817 DJMDQQLSUQDBRJ-UWVGGRQHSA-N 246.266 1.314 0 50 BDAA CCn1cncc1CN(C)C[C@H]1CCCN1C 421408447 LGGMIAAXCHQBNR-GFCCVEGCSA-N 236.363 1.429 0 50 BDAA Cc1ccc2[nH]c3c(c2c1)CC[C@@H]3C(N)=O 227036 YRDAPRXQQCGFBX-VIFPVBQESA-N 214.268 1.991 0 50 BDAA CCOc1ccc([C@](C)(N)C(=O)O)cc1 288937 KDMLGZZVBSGVPE-NSHDSACASA-N 209.245 1.344 0 50 BDAA Cc1[nH]c(=O)[nH]c(=O)c1Oc1ccccc1 346383 SINKQUKVZMRLGU-UHFFFAOYSA-N 218.212 1.164 0 50 BDAA Cn1c(=O)n(C)c2ccc(C=O)c3cccc1c32 506888 PPDWWDSHIJMHKW-UHFFFAOYSA-N 240.262 1.843 0 50 BDAA N[C@H](CO)[C@H](O)c1ccc(-c2ccccc2)cc1 1601470 KCNCKSOQGJUYPZ-HUUCEWRRSA-N 243.306 1.707 0 50 BDAA CC(C)NC(=O)C(=O)Nc1cccc(Cl)c1 2494702 RJPGYSIYBPQXGQ-UHFFFAOYSA-N 240.690 1.803 0 50 BDAA Cc1nn([C@H](C)C(=O)O)cc1Br 2549498 QLKVMBIXWIDBLA-RXMQYKEDSA-N 233.065 1.600 0 50 BDAA COC(=O)CC(=O)c1cccc(OC)c1 2574184 LWDDRIZJCLYGJZ-UHFFFAOYSA-N 208.213 1.441 0 50 BDAA N=C(N)c1ccc(F)c(Br)c1 2599219 CYYYJGDZDDWEGS-UHFFFAOYSA-N 217.041 1.872 0 50 BDAA O=C1C=CC(=O)N1Cc1ccc(Cl)cc1 3276867 BPKNINBFRMHMQY-UHFFFAOYSA-N 221.643 1.765 0 50 BDAA in-vitro C/C(O)=C1\C(=O)N(C)C(=O)[C@]1(C)c1ccccc1 101922143 BLANPVUWHCIVKA-RBJHHQRMSA-N 245.278 1.775 0 50 BDAA Cc1cc(F)ccc1N1C[C@H](C(=O)O)CC1=O 22174977 AEROPJBGPBVKEX-MRVPVSSYSA-N 237.230 1.572 0 50 BDAA CCN(C(=O)N1CC=CCC1)[C@@H](C)CC(=O)O 122071234 ADRCXVWXRDUTQL-JTQLQIEISA-N 240.303 1.553 0 50 BDAA Cc1cc(=O)oc2cc(NC(=O)[C@@H](C)N)ccc12 57543 IWSOXHMIRLSLKT-MRVPVSSYSA-N 246.266 1.387 0 50 BDAA biogenic,in-vitro CC(=O)OC[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C 71786614 GCHJYZTZHNXIHM-NWDGAFQWSA-N 226.272 1.671 0 50 BDAA Cn1cnc2cc(C(=O)N3CCCO3)ccc21 154967751 XFIUBQJJHYMLMI-UHFFFAOYSA-N 231.255 1.351 0 50 BDAA Nc1ccc(O)cc1I 38313576 LVXHSULEIVXXMO-UHFFFAOYSA-N 235.024 1.579 0 50 BDAA Nc1c(C(=O)O)cnn1-c1cc(F)cc(F)c1 44901177 ABPQWSILBFSRMP-UHFFFAOYSA-N 239.181 1.431 0 50 BDAA O=C(c1ccncc1Cl)N1CC[C@H](CO)C1 85704560 BAQORZOPEULKEU-QMMMGPOBSA-N 240.690 1.189 0 50 BDAA Cc1ccc(C(C)C)cc1S(N)(=O)=O 40538338 GUBLFDZLZUPTBR-UHFFFAOYSA-N 213.302 1.766 0 50 BDAA Ic1ccns1 143411685 IENVYPZXMHMGLD-UHFFFAOYSA-N 211.027 1.748 0 50 BDAA Cc1n[nH]c(C)c1-c1ccc(-c2nnn[nH]2)cc1 95193906 PRDZAVHVGJEMJL-UHFFFAOYSA-N 240.270 1.874 0 50 BDAA O=C(O)Cc1ccnc(C(F)(F)F)c1O 238695660 PSLAVWXGSBPIAT-UHFFFAOYSA-N 221.134 1.433 0 50 BDAA C[C@@H]1CN(C(=O)[C@@H]2C[C@@H]2C(=O)O)c2ccccc21 299749116 JHGBERVIDIBOHJ-IEBDPFPHSA-N 245.278 1.857 0 50 BDAA CC(C)(C)OC(=O)N1CCC[C@@H]2[C@H](N)[C@H]21 250598288 VACFVWQUAZOQDH-VGMNWLOBSA-N 212.293 1.343 0 50 BDAA Cc1nnc([C@H](C)NC(=O)c2cncc(F)c2)[nH]1 286448923 RWFGAEFUFQZFRC-LURJTMIESA-N 249.249 1.138 0 50 BDAA Cc1ccc2c(=O)n([C@@H]3CC[C@@H](N)C3)cnc2c1 670438608 PKDCTPXUJLSHBZ-GHMZBOCLSA-N 243.310 1.757 0 50 BDAA CCOc1cc(Br)ccc1C(N)=O 65337007 OWXBGKKKGOLAFP-UHFFFAOYSA-N 244.088 1.947 0 50 BDAA in-vitro Cn1ncc2c1CC[C@H](F)[C@H]2NCC(C)(C)O 1875280346 UYTALMBUVYLFKG-ONGXEEELSA-N 241.310 1.106 0 50 BDAA C=CC(=O)NCC(=O)Nc1cc(C)ccc1OC 1875371076 OBQKRKBVAOTGGX-UHFFFAOYSA-N 248.282 1.244 0 50 BDAA Cn1cc(-c2noc(Nc3ccccc3)n2)nn1 952848615 IYDMXGIOZMVRFN-UHFFFAOYSA-N 242.242 1.609 0 50 BDAA C[C@H](C(=O)N[C@H](C)c1nn(C)cc1O)C1CC1 1304545294 QKVVCCOUFOKFJB-JGVFFNPUSA-N 237.303 1.349 0 50 BDAA CNC(=O)c1ccc(OC(F)(F)F)cc1 45164024 PELZBPDUKJLDQJ-UHFFFAOYSA-N 219.162 1.945 0 50 BDAA COC(=O)c1cc(F)cnc1Br 47202518 LXQMFNSAPLCUHM-UHFFFAOYSA-N 234.024 1.770 0 50 BDAA in-vitro C[C@@H](CO)Nc1ncc(Cl)cc1F 86710270 FDEYPUQCROENJQ-YFKPBYRVSA-N 204.632 1.667 0 50 BDAA O=C(OCc1ccccc1)C1CC(CO)C1 95080442 CVNZYRYFMPAVOS-UHFFFAOYSA-N 220.268 1.748 0 50 BDAA in-vitro CCN(CC)c1nc(Br)cnc1N 40448290 UPBXLNNIEQKSAK-UHFFFAOYSA-N 245.124 1.668 0 50 BDAA in-vitro Cc1cnc(CCOC(=O)c2ccoc2)cn1 170595267 ITIWLGOOZITYMC-UHFFFAOYSA-N 232.239 1.778 0 50 BDAA Cc1ccnc(NC(=O)[C@@H]2CCCO[C@@H]2C)n1 194683805 LTAPWKDEECTTCB-NXEZZACHSA-N 235.287 1.539 0 50 BDAA COc1c(F)c(F)c(C(=O)O)c(F)c1F 556360 MWSDDXXQRTVVDO-UHFFFAOYSA-N 224.109 1.950 0 50 BDAA in-vitro N[C@H](Cc1ccccc1C(F)(F)F)C(=O)O 2169782 IOABLDGLYOGEHY-MRVPVSSYSA-N 233.189 1.660 0 50 BDAA in-vitro CN(C)[C@H]1CCN(Cc2ccccc2)C1 22028684 SOTUMZCQANFRAM-ZDUSSCGKSA-N 204.317 1.823 0 50 BDAA in-vitro Nc1cc(O)cc(C(=O)O)c1Br 575714523 QDRHEOJJFIFFOA-UHFFFAOYSA-N 232.033 1.435 0 50 BDAA CCOC(=O)C[C@H](N)c1nccs1 160996862 HBFINLQIDTZUEH-LURJTMIESA-N 200.263 1.096 0 50 BDAA Cc1cc(C(F)(F)F)nn1C[C@@H](C)CN 12351534 SFCQBXWZPPRIAJ-LURJTMIESA-N 221.226 1.805 0 50 BDAA COc1cccc(-c2ccc(C(=O)O)c(=O)[nH]2)c1 13483577 JKEWKUVRLNDQHD-UHFFFAOYSA-N 245.234 1.749 0 50 BDAA CCN1CCN(C(=O)c2csc(C)c2)CC1 16605228 VFMARRSEDVQHET-UHFFFAOYSA-N 238.356 1.834 0 50 BDAA CCOC(=O)[C@H]1NCCc2cc(O)ccc21 12649924 UYKVSJYMKQPONE-NSHDSACASA-N 221.256 1.142 0 50 BDAA in-vitro O=CN1CC/C(=C/c2ccc3c(c2)OCO3)C1=O 33994649 LZGGUFLRKIMBDQ-YHYXMXQVSA-N 245.234 1.187 0 50 BDAA in-vitro C[C@@H]1OCCN(C(=O)CC2CCNCC2)[C@H]1C 125323486 WGPBVDRHUXBXCN-QWRGUYRKSA-N 240.347 1.012 0 50 BDAA CN1C[C@@H](N[C@H]2CCCC2(C)C)CC1=O 308801581 DUIRBVFYVBFLKD-UWVGGRQHSA-N 210.321 1.385 0 50 BDAA CCOC(=O)[C@H]1CCCn2c(C)nnc21 201590375 BHGFWWFJHOWCJQ-QMMMGPOBSA-N 209.249 1.027 0 50 BDAA CNc1cc(N(C)C2CC3(CC3)C2)ncn1 2325774785 SKXVESVEOPIOQR-UHFFFAOYSA-N 218.304 1.897 0 50 BDAA Cc1cc(O)c(COC(=O)c2cnc(C)o2)nn1 2325783797 BYQGBAPEMSSECS-UHFFFAOYSA-N 249.226 1.144 0 50 BDAA Cc1cc(C(F)F)nn1[C@@H](C)C(=O)O 2732014 OFPDXUOHYXDFMV-YFKPBYRVSA-N 204.176 1.775 0 50 BDAA O=C1Cc2cc(Br)ccc2CN1 117315926 CZALQHYWGITYHK-UHFFFAOYSA-N 226.073 1.621 0 50 BDAA CC(=O)[C@H]1COc2ccc(C)cc2C1=O 100247938 HAVQQQCFUHSSCA-SNVBAGLBSA-N 204.225 1.775 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@@]2(C1)NCC2(F)F 117625789 WDPRNRPYIYPRAN-JTQLQIEISA-N 248.273 1.605 0 50 BDAA O=[P@@](O)(c1ccccc1)[C@@H]1CCCCN1 20806066 UWVCMXAROKJDNV-LLVKDONJSA-N 225.228 1.682 0 50 BDAA COc1ccc(CNCCN(C)C)cc1Cl 20967692 MKXNVUGJIGBXBS-UHFFFAOYSA-N 242.750 2.000 0 50 BDAA CN[C@@H]1CCN(C[C@](C)(O)c2ccccc2)C1 252690759 VZKHNXIUHACLMP-KGLIPLIRSA-N 234.343 1.188 0 50 BDAA O=C(O)[C@H]1CC(=O)N(c2n[nH]c3ccccc23)C1 79124125 OBVACFNORHOAKT-ZETCQYMHSA-N 245.238 1.000 0 50 BDAA CC(C)(C)c1ccc(S(N)(=O)=O)cc1 160561 KYDZEZNYRFJCSA-UHFFFAOYSA-N 213.302 1.632 0 50 BDAA biogenic,in-vitro Cc1noc(N)c1C(=O)Nc1ccccc1F 1075964 KDNSKCVKDHPSNJ-UHFFFAOYSA-N 235.218 1.957 0 50 BDAA CN(CCCCO)C(=O)OC(C)(C)C 34384784 BYPKFIHBBILFGE-UHFFFAOYSA-N 203.282 1.626 0 50 BDAA in-vitro C[C@H](CN1CCc2ccccc2C1)C(=O)O 35759450 FBFXKPZBHPXTBD-SNVBAGLBSA-N 219.284 1.765 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2[C@H]3CC[C@H](N3)[C@H]2C1 215642915 MLDIRADMWSSTFU-DTIDVZRVSA-N 238.331 1.604 0 50 BDAA C[C@H](C(=O)N1CCC(F)(F)CC1)n1ccnc1 426734041 PJRJVGPTNIHRLH-SECBINFHSA-N 243.257 1.702 0 50 BDAA Cc1noc(C)c1C(=O)N(C)CCn1ccnc1 223004925 GCQCEWSVZAXISB-UHFFFAOYSA-N 248.286 1.260 0 50 BDAA COc1ccc(Cn2nc(C)cc2C(=O)O)cc1 44672144 TXSBHLDTHSOCBB-UHFFFAOYSA-N 246.266 1.947 0 50 BDAA C[C@@H]1CN(C(=O)OC(C)(C)C)CCC[C@H]1N 97759072 JJWSEQIPGLDBOO-NXEZZACHSA-N 228.336 1.981 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@H]2NC[C@@]2(C)C1 95630805 RKITXPQOOVWRNA-SKDRFNHKSA-N 226.320 1.605 0 50 BDAA COC(=O)C1(C(=O)NCCC2CCCC2)CC1 184650179 ZHHRHLXMIRDSGQ-UHFFFAOYSA-N 239.315 1.636 0 50 BDAA CCC[C@H](CNC(=O)C1(COC)CC1)N(C)C 534585868 RIEXYWPEQCOLOU-LLVKDONJSA-N 242.363 1.260 0 50 BDAA CC(C)(C)NC(=O)Nc1ncc(C(=O)O)o1 725256521 RYHJOLMBAPFSJH-UHFFFAOYSA-N 227.220 1.293 0 50 BDAA COc1ccc(F)cc1N1CCNCC1 43461479 LYPKLJIYXQVTPF-UHFFFAOYSA-N 210.252 1.244 0 50 BDAA in-vitro Cc1cnc([C@@](O)(CCN)C(F)(F)F)o1 1772715955 CHQPCGRRQFSSRH-ZETCQYMHSA-N 224.182 1.082 0 50 BDAA N[C@H](CO)c1cccc(C(F)(F)F)c1 36949533 OPEIEIUCYFMKJD-MRVPVSSYSA-N 205.179 1.698 0 50 BDAA in-vitro NS(=O)(=O)c1ncsc1-c1ccccc1 1775975162 FNCIPENUMRZABT-UHFFFAOYSA-N 240.309 1.458 0 50 BDAA CC(C)(C)C(=O)Nc1ncc(F)cc1O 77011200 ZUBYLGKBVKEDBA-UHFFFAOYSA-N 212.224 1.911 0 50 BDAA in-vitro C[C@H]1OCC[C@H]1Sc1nccn2cnnc12 271451647 YWQIOQUFJSVUGX-HTQZYQBOSA-N 236.300 1.394 0 50 BDAA CCn1cnc2ccc(C(=O)OC)cc21 40456635 NIXOFQRQEJNWRB-UHFFFAOYSA-N 204.229 1.843 0 50 BDAA in-vitro CC(C)(C)CCN[C@@H]1CC(=O)N(C2CC2)C1 188273937 ANRKTCXDCYHBTM-SNVBAGLBSA-N 224.348 1.776 0 50 BDAA Cn1cccc1C(=O)NCc1nnc(C2CC2)o1 281560474 LEDWTYZEVTXCJM-UHFFFAOYSA-N 246.270 1.216 0 50 BDAA Cc1ccncc1NCc1cnnn1C 119021305 URUXDGSINYHIOA-UHFFFAOYSA-N 203.249 1.131 0 50 BDAA Nc1c(Br)cc(F)cc1CO 116550476 HDKIYKOIAJDNGV-UHFFFAOYSA-N 220.041 1.663 0 50 BDAA OC[C@@H]1CCN(Cc2ccc(F)cc2)C[C@@H]1O 336522397 IWMOVAMCDPUJNS-AAEUAGOBSA-N 239.290 1.001 0 50 BDAA Cc1ccc(I)cn1 14983205 FMOQWAKITQNDFW-UHFFFAOYSA-N 219.025 1.995 0 50 BDAA in-vitro COC(=O)c1cncn1Cc1ccccc1 15830831 DOTNQIPIURWNFJ-UHFFFAOYSA-N 216.240 1.718 0 50 BDAA in-vitro COc1ccccc1-n1cc(CN)cn1 19088470 AXLPIIREAODDKW-UHFFFAOYSA-N 203.245 1.340 0 50 BDAA in-vitro O=Cc1cc2ccccc2nc1N1CCOCC1 19093988 IUHXRNBITQBVAH-UHFFFAOYSA-N 242.278 1.884 0 50 BDAA CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)C(O)O 19865188 BWZMJRSMHQDFIT-UTLUCORTSA-N 230.304 1.301 0 50 BDAA COc1ccccc1NC(=O)/C=C\C(=O)O 29786485 HGLMERMZXFKZOL-SREVYHEPSA-N 221.212 1.275 0 50 BDAA biogenic,in-vitro O=C(O)c1ccccc1OCCN1CCCC1 11800069 QYJLYFQFEIBTAJ-UHFFFAOYSA-N 235.283 1.859 0 50 BDAA O=C1Cc2nc(Br)ccc2N1 14984297 ZGMSNALDPDFDPD-UHFFFAOYSA-N 213.034 1.339 0 50 BDAA in-vitro COc1cc(OC)cc(C(=O)Nc2ccon2)c1 16603500 AMLFBHHJOFPDSF-UHFFFAOYSA-N 248.238 1.944 0 50 BDAA Oc1cnc2ccccc2c1CN1CCOCC1 19787112 VBAXUMQUBLRYRQ-UHFFFAOYSA-N 244.294 1.773 0 50 BDAA O=C1COc2ccc(Br)c(F)c2N1 168727091 JIHABKIDCVPCNQ-UHFFFAOYSA-N 246.035 1.919 0 50 BDAA O=C(O)[C@H]1CC(c2ccccc2F)=NO1 819004 DAYPQGQLFQVFPV-SECBINFHSA-N 209.176 1.403 0 50 BDAA in-vitro Cc1ccc(C)c(NC(=O)[C@H]2CCC(=O)N2)c1 12404772 WJKRCECFCAIKAG-SNVBAGLBSA-N 232.283 1.521 0 50 BDAA in-vitro NC1CCN(Cc2cccc(O)c2)CC1 14988559 WAURZPJBMDKXCF-UHFFFAOYSA-N 206.289 1.315 0 50 BDAA in-vitro CN1CCN(Cc2cccc(C(=O)O)c2)CC1 19822303 SMSCFZLMSBEZQU-UHFFFAOYSA-N 234.299 1.132 0 50 BDAA in-vitro C=CC(=O)N[C@H]1CC[C@@H](c2nc(CC)no2)C1 1120553629 HEDVJLWXKQOVBT-BDAKNGLRSA-N 235.287 1.570 0 50 BDAA CCC(=O)Nc1ncc(Cl)cc1O 2325774296 DITTWQDVSMDSCM-UHFFFAOYSA-N 200.625 1.789 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@H](C(=O)O)CCC1=O 212806329 XGHAAKHJLWVLJB-ZETCQYMHSA-N 243.259 1.245 0 50 BDAA CCOC(=O)Cc1c(C)nc2cc(C)nn2c1C 54422 LLHOHABMEXPCEU-UHFFFAOYSA-N 247.298 1.760 0 50 BDAA C[C@](CCc1ccco1)(C(=O)O)n1cnnc1 2325771539 MXNPJABMADTEIA-NSHDSACASA-N 235.243 1.304 0 50 BDAA O=C1Nc2ccccc2[C@]1(O)c1ccccc1 83559 CYPJCGXWLXXEHL-CQSZACIVSA-N 225.247 1.875 0 50 BDAA COc1ccc(C(=O)N2C[C@H](C)O[C@@H](C)C2)cc1 255411 WNMXHYDQGZATEP-QWRGUYRKSA-N 249.310 1.945 0 50 BDAA CCNS(=O)(=O)c1cccnc1Cl 334910 WLJBJQIKKKPGJZ-UHFFFAOYSA-N 220.681 1.033 0 50 BDAA COc1nccn2c(-c3ccc(N)cc3)cnc12 2356145495 DLQPOQYFYCQLKC-UHFFFAOYSA-N 240.266 1.987 0 50 BDAA CC[C@@H]1COCc2nnc(Cc3cccnc3)n21 2356166351 UOLREPZYXOBKMK-LLVKDONJSA-N 244.298 1.745 0 50 BDAA Cn1ccnc1CNCc1ccccc1 4243950 YKRXJFHSEYGWQY-UHFFFAOYSA-N 201.273 1.710 0 50 BDAA CCOC(=O)CN1C(=O)N(C)Cc2ccccc21 4770768 RVAYOLJJWNCYEQ-UHFFFAOYSA-N 248.282 1.622 0 50 BDAA CCN(CCO)C(=O)C[C@H]1C[C@H]2CC[C@H]1C2 225230758 RYQAXUWLSVYOQA-SDDRHHMPSA-N 225.332 1.654 0 50 BDAA CO[C@@H]1[C@H]2CC[C@@H]1CN(c1ncnc(C)c1C)C2 101899103 QCAJJVYJLIHGMZ-ITGUQSILSA-N 247.342 1.955 0 50 BDAA c1ccc(OC2C[C@@H]3CC[C@H](C2)N3)nc1 115372913 GZJSUAYJZVDLIO-ZACCUICWSA-N 204.273 1.743 0 50 BDAA C[C@H]1CC[C@@H](C(=O)N2CCOc3ccncc32)O1 119873811 OPCVVSAPFTWSFL-CABZTGNLSA-N 248.282 1.375 0 50 BDAA CN(C)Cc1ccc(-c2cnc(N)cn2)cc1 32553304 YURVDGNCBXNAAA-UHFFFAOYSA-N 228.299 1.787 0 50 BDAA O=S1(=O)CC[C@H]2CN([C@H]3C=CCCC3)C[C@H]21 253417536 SGGVXEIRZCRGPQ-SDDRHHMPSA-N 241.356 1.214 0 50 BDAA Cn1cnc2c(N[C@H]3C[C@H]4CC[C@H]3C4)ncnc21 253690531 MTQYIGCUBBMQCJ-GUBZILKMSA-N 243.314 1.964 0 50 BDAA COc1cc(NC[C@H](O)c2ccccc2)ncn1 32587361 JSKBYWKLLWIAII-NSHDSACASA-N 245.282 1.631 0 50 BDAA CCN(C(=O)CC(=N)O)C1CC(C)(C)C1 332042110 JQCWREVJZVIQLT-UHFFFAOYSA-N 212.293 1.949 0 50 BDAA O=C([C@H]1CC12CC2)N1CC[C@H](N2CCCCC2)C1 335061390 PFBANGSFFLXKQH-QWHCGFSZSA-N 248.370 1.873 0 50 BDAA Cc1cnc(=O)n(C[C@H]2CCCC2(F)F)c1 335298696 JRNRQRZBFGZUQG-SECBINFHSA-N 228.242 1.987 0 50 BDAA N[C@@H](c1ccccc1)c1cccc(=O)[nH]1 139618827 VWAAALJNGHUMGC-LBPRGKRZSA-N 200.241 1.423 0 50 BDAA CC(=O)CSCCSCC(C)=O 196732373 WXYYXRHNRXKKND-UHFFFAOYSA-N 206.332 1.631 0 50 BDAA Cc1nc(-c2cnn(-c3ccccc3)c2)n(C)n1 95506286 ANPKNPXMCAIVPR-UHFFFAOYSA-N 239.282 1.976 0 50 BDAA COc1cc(OC)nc(CCCn2ccnc2)n1 91624880 AJAMGEOKWUTQGR-UHFFFAOYSA-N 248.286 1.323 0 50 BDAA Cc1nc(C)n2c1-c1cncnc1N[C@H]2C 252484380 FVBKALBHIGURRZ-MRVPVSSYSA-N 215.260 1.901 0 50 BDAA CCc1nc(NCC[C@@H]2CCCOC2)no1 534581926 KALKTCJNYVDCJM-VIFPVBQESA-N 225.292 1.861 0 50 BDAA O=C(O)c1cc(Br)cc(O)c1F 261494161 RHANSFOBTGNDQC-UHFFFAOYSA-N 235.008 1.992 0 50 BDAA C/C=C/C(=O)Nc1ncc(C(=O)O)s1 719939712 VPTIUTCOZVEICU-NSCUHMNNSA-N 212.230 1.356 0 50 BDAA C=CC(=O)N[C@H](C)[C@@H](O)C1CCCCC1 1875368891 SYQZXVFPBVFUMU-BXKDBHETSA-N 211.305 1.618 0 50 BDAA CC[C@@H](NC(=O)c1sc(F)cc1C)C(=O)O 1875291677 ICJNTDHUVZCVOV-ZCFIWIBFSA-N 245.275 1.789 0 50 BDAA C=CC(=O)N1CC(COc2ccccc2)C1 888098372 AMOOEAZSVREEID-UHFFFAOYSA-N 217.268 1.710 0 50 BDAA C=CC(=O)N[C@H](C)c1ccn(C(C)C)n1 1775997804 MVMZXQLEDLVGMU-SECBINFHSA-N 207.277 1.827 0 50 BDAA CCN(CC)CCN(C)C1CCN(CC)CC1 19636380 NZOBTXPQEBGYPU-UHFFFAOYSA-N 241.423 1.744 0 50 BDAA CCc1cn(CC2CCS(=O)(=O)CC2)cn1 1473086891 CFMWBBLECBSAIG-UHFFFAOYSA-N 242.344 1.270 0 50 BDAA C[C@@H]1CCNC(=O)c2cc(Br)cn21 306227113 GQZDGCQYYQCXIO-ZCFIWIBFSA-N 243.104 1.945 0 50 BDAA CCOC(=O)c1n[nH]c2cc(Cl)cnc12 95627658 CZOQCLRXLRTRLX-UHFFFAOYSA-N 225.635 1.788 0 50 BDAA in-vitro COc1cc(N[C@@H](C)c2cn(C)nc2C)ncn1 277138977 QCMOMEIXRIWBKQ-QMMMGPOBSA-N 247.302 1.700 0 50 BDAA CC(=O)N[C@@H](CCc1ccccc1)CC(=O)O 686784733 BKTGEFWYDOHNFT-LBPRGKRZSA-N 235.283 1.599 0 50 BDAA CNC(=O)[C@H]1CCCc2sc(C)nc21 170689220 VHNBWPBVIQVVTE-ZETCQYMHSA-N 210.302 1.617 0 50 BDAA in-vitro Cc1cnccc1C(=O)N1CC[C@@H](C(C)(C)O)C1 670448885 PQGODYDKHYZBQE-LLVKDONJSA-N 248.326 1.623 0 50 BDAA Cc1cc(F)cc(C(=O)N[C@H]2CC[C@@H]2O)c1 713866580 OLUKSMWCINMYKA-QWRGUYRKSA-N 223.247 1.387 0 50 BDAA CC[C@](C)(CC(=O)O)NC(=O)C1CC=CC1 123816878 SULGMFDVAGCGQF-GFCCVEGCSA-N 225.288 1.712 0 50 BDAA COc1ccc(NC[C@H]2CCCN2)cc1 6658212 LQCLFIWEFVWKAG-LLVKDONJSA-N 206.289 1.859 0 50 BDAA in-vitro Cc1ccoc1C(=O)N[C@@H]1CC=CC[C@H]1C(N)=O 1857686601 DBBMWBIPBILXGY-NXEZZACHSA-N 248.282 1.138 0 50 BDAA CCOCCOc1cccc(C(=O)O)c1 8722908 PDBRKLANBVKFLK-UHFFFAOYSA-N 210.229 1.800 0 50 BDAA in-vitro CC1(C)CC2(C1)CC(C(=O)O)(C(=O)O)C2 1857778273 TWSHSXHNCIFWPK-UHFFFAOYSA-N 212.245 1.742 0 50 BDAA O=C(O)[C@@]1([C@H]2CCCCO2)CCCO1 686648127 XPIPLZHHJRBITM-SCZZXKLOSA-N 200.234 1.189 0 50 BDAA CC(=O)N[C@H]1CCN(C[C@@H]2[C@H]3CCCC[C@H]32)C1 1615585312 AZIAPMMIAJYDJU-IGQOVBAYSA-N 236.359 1.633 0 50 BDAA C[C@H](CO)N[C@H]1CC[C@@H]1OCc1ccccc1 1615572483 UTYALPDCWVJIBX-XBFCOCLRSA-N 235.327 1.705 0 50 BDAA C[C@H](C[S@@](=O)O)C(=O)NC1CCCCC1 12383574 BQGWPECXABUNQH-MRVPVSSYSA-N 233.333 1.293 0 50 BDAA C[C@@H]1CC[C@](N)(C(=O)O)c2ccccc21 167450588 PWLGGVXIERHNOG-PRHODGIISA-N 205.257 1.823 0 50 BDAA O=Cc1cn(CC(=O)O)c2ccccc12 254469 ZUUGBTJTGRTIFK-UHFFFAOYSA-N 203.197 1.538 0 50 BDAA biogenic,in-vitro CC(C)(C)OC(=O)N[C@H]1CCCNCC1 4202945 MIYUNZAWHSSBPU-VIFPVBQESA-N 214.309 1.653 0 50 BDAA in-vitro N[C@H](C(=O)O)c1ccccc1OC(F)(F)F 19511040 OCEJACWMGCIPJQ-ZETCQYMHSA-N 235.161 1.670 0 50 BDAA biogenic,in-vitro CC(C)(C)OC(=O)N[C@H]1COC2(CCC2)C1=O 1857783101 PRGAFHREJRKBHP-QMMMGPOBSA-N 241.287 1.402 0 50 BDAA Cc1n[nH]c(C)c1CNC(=O)c1ccc(F)cn1 225576482 AUMMOEIBKFQBBW-UHFFFAOYSA-N 248.261 1.491 0 50 BDAA C[C@@H]1CCN(C(=O)[C@@H](N)c2ccccc2)[C@@H]1C 237372435 FXJSYDRITUJHMZ-WZRBSPASSA-N 232.327 1.943 0 50 BDAA CC(C)(C)C[C@H](O)CNc1ccc2nncn2n1 297222099 STKQGRAWPGTSGM-VIFPVBQESA-N 249.318 1.333 0 50 BDAA CO[C@H]1COCC[C@@H]1Nc1nc(C)cc(C)n1 310457078 DFVXSQPYVKJHBC-QWRGUYRKSA-N 237.303 1.309 0 50 BDAA O=C(c1ccc(O)nn1)N(C1CCC1)C1CCC1 329233333 LWSVYJRDHLWTGT-UHFFFAOYSA-N 247.298 1.729 0 50 BDAA Oc1nnc(Cl)cc1NCC1CSC1 882677999 HHSAAWPUXHQJHG-UHFFFAOYSA-N 231.708 1.611 0 50 BDAA O=C1CCCc2nc(N3CCOCC3)sc21 274998 KMKJCACZZADDPZ-UHFFFAOYSA-N 238.312 1.499 0 50 BDAA Nc1nc(-c2ccco2)nc(-c2ccco2)n1 178604 HUKYYPUPFSBMES-UHFFFAOYSA-N 228.211 1.974 0 50 BDAA O=C(Nc1nncs1)c1cccc(F)c1 178922 SRKPQIYAUIRENQ-UHFFFAOYSA-N 223.232 1.930 0 50 BDAA COc1nc(Nc2ccccc2O)nc(OC)n1 197994 JTGYGSCDVQXWKD-UHFFFAOYSA-N 248.242 1.338 0 50 BDAA O=C(Nc1cccc(Cl)c1)C(=O)NC1CC1 2817857 PRQOSGFGRPUIIE-UHFFFAOYSA-N 238.674 1.557 0 50 BDAA CC1(C)OC[C@@H]2O[C@@H]3OC(C)(C)O[C@H]3[C@H]2O1 108474521 NKZDPBSWYPINNF-XSPKLOCKSA-N 230.260 1.014 0 50 BDAA COC(=O)CC(=O)c1cccc(OC)c1OC 2575883 YKNHWGHYAMQMFT-UHFFFAOYSA-N 238.239 1.450 0 50 BDAA CC[C@H](Oc1cccc(Cl)c1)C(N)=O 20456500 XNDYQVDHJHYOOV-VIFPVBQESA-N 213.664 1.983 0 50 BDAA CCN(Cc1ccccc1F)C[C@H](O)CO 65384329 SSLKHNWPDDUWOB-NSHDSACASA-N 227.279 1.001 0 50 BDAA CCOC(=O)COc1ccccc1C(=O)OC 36449558 XURJYWPXVPKIOX-UHFFFAOYSA-N 238.239 1.415 0 50 BDAA C[C@@H]1C[C@@H](C)CN(C(=O)NCCC(=O)O)C1 20426217 KDMRNWXBDHHHDJ-RKDXNWHRSA-N 228.292 1.149 0 50 BDAA Sc1nc2ccccc2n2cnnc12 4707893 JEHBJQHSEHCUKZ-UHFFFAOYSA-N 202.242 1.566 0 50 BDAA COc1cc(Br)cc(CO)c1N 35635960 YGHNIDQXQUBJBM-UHFFFAOYSA-N 232.077 1.532 0 50 BDAA C[C@@H]1CN(C(=O)CCN)C[C@H](c2ccccc2)O1 237409971 CZICPUCKKAHRMD-DGCLKSJQSA-N 248.326 1.324 0 50 BDAA CC1(C)C[S@](=O)CCN1CC(F)(F)F 334207998 CHISOTAHVKUJGO-CQSZACIVSA-N 229.267 1.392 0 50 BDAA C[Si](C)(C)c1cn[nH]c1[Si](C)(C)C 195780691 NFUPVLNCAQULER-UHFFFAOYSA-N 212.445 1.500 0 50 BDAA C[C@@H]1CN(c2cnccn2)CCC1(F)F 291144307 OHQUWLDASNPKMW-MRVPVSSYSA-N 213.231 1.958 0 50 BDAA CN[C@H](Cc1ccc2c(c1)OCO2)C1CC1 43133334 DNROCNZQNQSVOG-LLVKDONJSA-N 219.284 1.956 0 50 BDAA in-vitro CCOC(=O)C(=O)c1cc(C)cc(F)c1 43209622 KHAODLPYPPTYSW-UHFFFAOYSA-N 210.204 1.880 0 50 BDAA COC(=O)C1(C)CN(Cc2ccccc2)C1 425375993 VRHUMJLQQSVXSP-UHFFFAOYSA-N 219.284 1.682 0 50 BDAA NC[C@@H](O)CNc1ccc2ccccc2c1 95918120 NQSFWBAVWYASRQ-CYBMUJFWSA-N 216.284 1.571 0 50 BDAA CC(C)=CCNc1ccc2nncn2n1 295136662 YYHDZPKYRSRLGY-UHFFFAOYSA-N 203.249 1.502 0 50 BDAA COC(=O)c1ccc(N)c(NC2CC2)c1 95217847 GOCXYNHJJAUVFC-UHFFFAOYSA-N 206.245 1.630 0 50 BDAA C[C@@H]1NC(=S)N([C@H]2CCC3(CC3)C2)C1=O 2325799083 SWMSINBMWMVRJU-YUMQZZPRSA-N 224.329 1.424 0 50 BDAA Cc1nc[nH]c1C(=O)NCc1cc(C(C)C)on1 534674577 VVBPFZMEOKYLTC-UHFFFAOYSA-N 248.286 1.760 0 50 BDAA NC(=O)c1cnc2ccc(Br)cn12 584906599 BAYFFRVCYNOEHD-UHFFFAOYSA-N 240.060 1.196 0 50 BDAA C=CC(=O)Nc1cccc([C@H]2CCC(=O)N2)c1 863971075 DJAKNHKCSJDJFB-LLVKDONJSA-N 230.267 1.762 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2C[C@@H](C1)C2C(=O)O 95707381 OQCJMHMUVJXYQH-JVHMLUBASA-N 241.287 1.574 0 50 BDAA in-vitro O=C(O)c1ccc(S(=O)(=O)C2CC2)cc1 95829919 UKHGPJWPMADJGO-UHFFFAOYSA-N 226.253 1.321 0 50 BDAA in-vitro CC1(C)CN(c2ncc(F)cn2)CCS1 269471884 JJTWBIGSSLTVQM-UHFFFAOYSA-N 227.308 1.948 0 50 BDAA COC(=O)[C@H](NCc1ccc(C)s1)[C@@H](C)O 170606973 BAXRJVGDOJHNGY-PSASIEDQSA-N 243.328 1.069 0 50 BDAA C[C@H]1CN(c2ncnc3[nH]ccc23)CC[C@@H]1N 576570203 JGXBYNMARQTHQW-WPRPVWTQSA-N 231.303 1.131 0 50 BDAA C=CC(=O)N[C@@H](C(C)C)C1(CO)CC=CC1 585124462 DUKYRSHULBPNFN-LBPRGKRZSA-N 223.316 1.642 0 50 BDAA C[C@@](O)(Cn1cc2ccncc2n1)C(F)(F)F 798407163 DWVCJHOZUBALII-SECBINFHSA-N 245.204 1.745 0 50 BDAA Cc1ccnc(NC(=O)CCC(=O)O)c1 104017 AZQWEIGFMCBMAO-UHFFFAOYSA-N 208.217 1.193 0 50 BDAA in-vitro CCOc1ccc(N2C[C@H](C(=O)O)CC2=O)cc1 317465 ZKFRIZLJBPRXKI-SECBINFHSA-N 249.266 1.523 0 50 BDAA in-vitro O=C(O)CCCC(=O)N1C[C@H]2CCC[C@@H](C2)C1 304164165 IOEKSZIXQCMEIB-QWRGUYRKSA-N 239.315 1.890 0 50 BDAA CC(=O)Oc1cccc(/C=C/C(=O)O)c1 1644620 LSZKRNUEKNCZIE-AATRIKPKSA-N 206.197 1.710 0 50 BDAA in-vitro CNc1nnc(-c2sc(N)nc2C)s1 4193146 JDULURADVAJATN-UHFFFAOYSA-N 227.318 1.594 0 50 BDAA in-vitro Cc1cc(C(=O)N2CCC[C@H]2CC(=O)O)co1 129805805 XBCABLQRQJLOPL-JTQLQIEISA-N 237.255 1.667 0 50 BDAA O=C(NCc1ccc(O)c(F)c1)C1CC1 132721943 CDNPSXMJFCVICF-UHFFFAOYSA-N 209.220 1.558 0 50 BDAA COC(=O)[C@@H](CN)Cc1cccc(C)c1 20579328 CNQSDZIRRVQLFL-LLVKDONJSA-N 207.273 1.285 0 50 BDAA in-vitro CC1=N[C@@H]([C@@H](C)O)C(=O)Nc2ccc(F)cc21 1857529476 JFOWGNAABZWAMS-HQJQHLMTSA-N 236.246 1.336 0 50 BDAA CC(C)C[N@@]1C[C@H]1C(=O)NCc1ccccc1 1857666536 ZUFUDKQKYLXYMI-BBRMVZONSA-N 232.327 1.643 0 50 BDAA CC(C)CCN1CCc2nncn2CC1 12040740 HUBMSKXPIXIBMK-UHFFFAOYSA-N 208.309 1.182 0 50 BDAA CN(C)c1cccc(-c2nnc(N)[nH]2)c1 12404748 RAUVQYPWYWAFLR-UHFFFAOYSA-N 203.249 1.120 0 50 BDAA O=C(O)[C@H](O)c1ccccc1Br 12954304 YBNMJUAXERDNRJ-SSDOTTSWSA-N 231.045 1.567 0 50 BDAA COc1cc2nc(O)c(O)nc2cc1OC 15020540 AVEIMNFUPXGCJQ-UHFFFAOYSA-N 222.200 1.058 0 50 BDAA Cc1ccc(OCCN2CCNCC2)c(C)c1 19620921 NKTWQHQYDWKCQV-UHFFFAOYSA-N 234.343 1.587 0 50 BDAA Cc1n[nH]cc1C(=O)N[C@H](C)C(C)(F)F 335658461 UUGJYUXHHZQSPL-ZCFIWIBFSA-N 217.219 1.492 0 50 BDAA Cc1nc2c(c[n+]1C)CN1C=CSC1=N2 15781117 RVAICAOQGBKVDZ-UHFFFAOYSA-N 219.293 1.236 0 50 BDAA Cc1cc(C(=O)N2CC(C)C2)cc2nc[nH]c12 2325791518 HUAWLUXIVCRENF-UHFFFAOYSA-N 229.283 1.963 0 50 BDAA O=C(O)CC[C@H](NCc1cccs1)C(=O)O 395938 JIWPSAHWRZGJAP-QMMMGPOBSA-N 243.284 1.156 0 50 BDAA O=c1[nH]c2cnccc2n1-c1ccccc1 507365 CWKCLQGCHCIWCO-UHFFFAOYSA-N 211.224 1.714 0 50 BDAA Cc1cc(C)nc(SCC(=O)N(C)C)n1 617936 VICNHVUBTBTSHG-UHFFFAOYSA-N 225.317 1.274 0 50 BDAA O=C(Nc1ccccc1F)C(=O)NC1CC1 2824251 VHRYSZUYNNZEMO-UHFFFAOYSA-N 222.219 1.043 0 50 BDAA Cc1cc(O)c2n(Cc3ccccc3)nc[n+]2n1 4714312 MLLNKSZGOOWWKC-UHFFFAOYSA-O 241.274 1.079 0 50 BDAA CN1CCN(CCc2ccccc2)CC1 22455585 DBGWPOIRMDKCHA-UHFFFAOYSA-N 204.317 1.477 0 50 BDAA CN(CCN1CCCC1)c1nnc2ccccn12 1506415449 XVEZXEFJOHTZHD-UHFFFAOYSA-N 245.330 1.261 0 50 BDAA O=c1ccc(-n2ncc3cccnc32)c[nH]1 65375344 DQDUSTJAKYXCKB-UHFFFAOYSA-N 212.212 1.109 0 50 BDAA CNCc1nncn1-c1ccc(Cl)cc1 61957978 FXUIMRMOJTYABA-UHFFFAOYSA-N 222.679 1.640 0 50 BDAA CSCC(=O)NCCNC1CCCCCC1 132817138 BAKZHOJLQAKQKX-UHFFFAOYSA-N 244.404 1.778 0 50 BDAA COC1(C(=O)N2CCO[C@H]3CCC[C@H]32)CCC1 335671328 RXQOOAXUSIKSGU-MNOVXSKESA-N 239.315 1.335 0 50 BDAA Cn1cccc1C(=O)NCCCc1ccncc1 222950308 HFTWXQZBMIKHCW-UHFFFAOYSA-N 243.310 1.783 0 50 BDAA Cc1nn(C)c(C)c1-c1ccnc(N(C)C)n1 48072028 VFRYBVWWKIEEBQ-UHFFFAOYSA-N 231.303 1.560 0 50 BDAA COC(=O)[C@@H]1CC[C@@H](Cc2ccccc2)[C@@H]1O 43214850 YVWLPSUNFNAMMJ-XQQFMLRXSA-N 234.295 1.789 0 50 BDAA COc1ccc2c(c1)[n+](=O)c1c(n2O)CCC1 334156960 JDGNBFVARFAIQU-UHFFFAOYSA-N 233.247 1.290 0 50 BDAA O=[N+]([O-])c1cc(Br)cc(O)c1O 143335535 ZBOWHKUCFSOWHK-UHFFFAOYSA-N 234.005 1.769 0 50 BDAA Nc1cc(C[C@H]2COc3ccccc3C2)ncn1 92019386 MVHDDYNOFSJPCR-JTQLQIEISA-N 241.294 1.853 0 50 BDAA COC(=O)Cc1cc(=O)[nH]c2cc(C)cc(C)c12 144637027 WLOOJAWBCXYCFD-UHFFFAOYSA-N 245.278 1.860 0 50 BDAA CCn1cnc2c(N3CC[C@H](OC)C3)ncnc21 267575927 AUWINTFOASDSOT-VIFPVBQESA-N 247.302 1.071 0 50 BDAA Cc1cc(O)nc(C(=O)N=c2cc[nH]cc2)c1 431673124 LIAQYMWSKUZRBQ-UHFFFAOYSA-N 229.239 1.165 0 50 BDAA COC(=O)[C@@]12[C@H]3C[C@@H]4[C@@H]1[C@]41[C@H]4C=C[C@@H](C4)[C@@]321 257355309 AEPMCCIDDSKLOP-BMYQBRDQSA-N 214.264 1.618 0 50 BDAA COC(=O)[C@@H]1C[C@@H](N)CC[C@H]1C(F)(F)F 725359337 OEWVCMJXNWDBHV-RRKCRQDMSA-N 225.210 1.465 0 50 BDAA CCCOC[C@@H]1CCN(C(=O)c2ccc[nH]2)C1 584891724 RRFAIUZZXYSDPO-LLVKDONJSA-N 236.315 1.903 0 50 BDAA O=C(O)C(F)(F)c1nccc(C(F)(F)F)n1 1875306569 KTIFVOKTXZAROM-UHFFFAOYSA-N 242.103 1.672 0 50 BDAA CC(C)(C)OC(=O)N[C@H]1C[C@H]2CN[C@H]1C2 953095599 JFEPYXAQPBPXRI-CIUDSAMLSA-N 212.293 1.262 0 50 BDAA C=CC(=O)N1CCc2cccc(OC)c2CC1 888098515 JXRGNMUJECRQTL-UHFFFAOYSA-N 231.295 1.808 0 50 BDAA C=CC(=O)Nc1ccc2n[nH]c(C)c2c1 1775997376 GJRDIQLVDSVSDP-UHFFFAOYSA-N 201.229 1.996 0 50 BDAA COC[C@@H](O)CNc1ccncc1Cl 86778451 ASCWWXMONDMTJG-ZETCQYMHSA-N 216.668 1.154 0 50 BDAA O=c1c(C(F)(F)F)cccn1C[C@H]1CCNC1 95529730 HLBJXXSRCHQNPB-QMMMGPOBSA-N 246.232 1.477 0 50 BDAA O=C(O)[C@@H]1CNC[C@H]1c1cc(F)cc(F)c1 199059087 KVSZYVNSKMDFAF-VHSXEESVSA-N 227.210 1.352 0 50 BDAA CC(=O)Nc1cc(NC(C)=O)cc(C(=O)O)c1 393864 GEDTXYBZWNEYAB-UHFFFAOYSA-N 236.227 1.302 0 50 BDAA in-vitro CCOC(=O)c1c(N)n[nH]c1-c1ccccc1 8579867 JRUYBHHBBGZBGS-UHFFFAOYSA-N 231.255 1.836 0 50 BDAA in-vitro Cc1cc(C(=O)Nc2cnn(C(F)F)c2)n[nH]1 334374455 CVZDGSQEFOETPV-UHFFFAOYSA-N 241.201 1.562 0 50 BDAA CC(=O)N[C@@H]1[C@H]2C[C@H]3C[C@@H]1C[C@@](O)(C3)C2 239235900 WYHWKKINPMEWRQ-JOEZLDAZSA-N 209.289 1.062 0 50 BDAA CC(C)(C)OC(=O)N1[C@H](C(=O)O)C[C@@H]2C[C@@H]21 13013689 VXIIZQXOIDYWBS-FXQIFTODSA-N 227.260 1.469 0 50 BDAA in-vitro Clc1ncccc1O[C@@H]1CCCNC1 14631795 MTWIRWGGSHIDHZ-MRVPVSSYSA-N 212.680 1.866 0 50 BDAA in-vitro O=c1[nH]cnc2c(Br)cccc12 26894422 YMPLBWWSJVLODH-UHFFFAOYSA-N 225.045 1.686 0 50 BDAA in-vitro CCC1(CNC(=O)NCc2cccnc2N)CC1 1615551924 QHWVXGDJHBDSRJ-UHFFFAOYSA-N 248.330 1.653 0 50 BDAA CCN(CC)CCNc1cc(C)nc(C)n1 12016448 IQWPYYQXFTVKNR-UHFFFAOYSA-N 222.336 1.847 0 50 BDAA O=C(O)c1cn(CCc2ccccc2)nn1 13998005 UQCHTAKSQAIGOH-UHFFFAOYSA-N 217.228 1.219 0 50 BDAA N=C1NC(=O)[C@@H](Cc2ccccc2)S1 18209137 ROFCBCGLJWSTNB-MRVPVSSYSA-N 206.270 1.395 0 50 BDAA C1CCC2(C1)NN2CCN1NC12CCCC2 19169555 PZLIYTYXTVDFIK-UHFFFAOYSA-N 222.336 1.167 0 50 BDAA OCCc1cc(Br)ccn1 14982265 QLKBVIXZARNNGW-UHFFFAOYSA-N 202.051 1.379 0 50 BDAA in-vitro FC(F)(F)c1ccc(N2CCNCC2)nc1 19229955 BNMSJUIMZULLAS-UHFFFAOYSA-N 231.221 1.510 0 50 BDAA in-vitro CC(C)CN(CC(=O)O)C(=O)[C@H]1C[C@@H]1C1CC1 236677660 RYHUPMCDMVULLF-MNOVXSKESA-N 239.315 1.602 0 50 BDAA C[C@H]1CN(CC(=O)NC2CCCC2)C[C@@H](C)O1 12480546 QNCQSPDETVOTHX-PHIMTYICSA-N 240.347 1.154 0 50 BDAA Cc1ccnc(N(C)C(=O)CC2OCCO2)c1 2325795014 ZNSSQRQHDXZVFB-UHFFFAOYSA-N 236.271 1.116 0 50 BDAA Cc1cccc(NC(=O)N2CCOCC2)c1 293651 DAOIJTZMMBZCQJ-UHFFFAOYSA-N 220.272 1.859 0 50 BDAA COc1ccc(C(=O)NC[C@H]2CCCO2)cc1 335097 FGHCTPHRJBXBLK-GFCCVEGCSA-N 235.283 1.604 0 50 BDAA CCOC(=O)C1CC2(CC(C(=O)O)C2)C1 1704974 WVRRUMOGIHGDNI-UHFFFAOYSA-N 212.245 1.441 0 50 BDAA CC(C)NC(=O)Cn1cnc2ccccc21 1926933 UENMKKADPGYHAV-UHFFFAOYSA-N 217.272 1.561 0 50 BDAA C[C@H]1C(=O)N2CCC[C@@H]2c2nnc(C3CCC3)n21 2356135443 FHSWRCIBOPMWMH-WCBMZHEXSA-N 246.314 1.784 0 50 BDAA CSC[C@H](NC(=O)OC(C)(C)C)C(=O)O 2554998 WFDQTEFRLDDJAM-LURJTMIESA-N 235.305 1.327 0 50 BDAA COCCNCCOc1cccc(C)c1 2931325 BCXTWYQIDBJPQR-UHFFFAOYSA-N 209.289 1.610 0 50 BDAA CCN(CC)S(=O)(=O)c1ccc(O)cc1 3186673 IVLLBHNEHSLWSZ-UHFFFAOYSA-N 229.301 1.423 0 50 BDAA O=C1c2ccccc2C(=O)N1CN1CCCCC1 54201869 ORXFTDOQEHBVCY-UHFFFAOYSA-N 244.294 1.726 0 50 BDAA N=C(N)Sc1c(O)c2ccccc2oc1=O 22014725 QPHNYTAEYANALG-UHFFFAOYSA-N 236.252 1.484 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2[C@H](CC(=O)O)[C@H]2C1 100132567 ZABCRTNBUJAXAL-PSVAKVPMSA-N 241.287 1.574 0 50 BDAA CCNC(=O)Cc1nc(-c2cncc(C)c2)no1 350587533 RNCNHDQBKDSPKI-UHFFFAOYSA-N 246.270 1.119 0 50 BDAA N=C(O)C1(NC(=O)c2ccoc2Cl)CC1 331535761 SXNMVQHQXAMNJZ-UHFFFAOYSA-N 228.635 1.731 0 50 BDAA c1cn(CCCn2ccnc2-c2c[nH]cn2)cn1 67490067 FQCMQMQBZLZSDQ-UHFFFAOYSA-N 242.286 1.560 0 50 BDAA Cc1cc(-n2cnnc2C2CCOCC2)n(C)n1 67560021 IUVWIEUTUDRKRE-UHFFFAOYSA-N 247.302 1.203 0 50 BDAA NC(=O)c1cc(Br)ccc1F 2243297 MAGQVUXQRXLNGB-UHFFFAOYSA-N 218.025 1.687 0 50 BDAA biogenic,in-vitro COc1ccc(C(=O)c2cnc[nH]2)cc1OC 5285663 KGQKHXLZAPEAMB-UHFFFAOYSA-N 232.239 1.658 0 50 BDAA COc1ccc(/C(C)=C/C(=O)NC[C@H](C)O)cc1 127417591 XFPOHFCRRHGTBU-UQSGXBNBSA-N 249.310 1.596 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@H](O)[C@H](F)C1 32915018 XRNLYXKYODGLMI-SFYZADRCSA-N 219.256 1.326 0 50 BDAA in-vitro CCNC(=O)N1CCC[C@H]1C(=O)OC(C)(C)C 157040966 VJXOEMAMEHSCNU-VIFPVBQESA-N 242.319 1.522 0 50 BDAA COC(=O)c1cc(O)c2cccnc2c1 238386136 NZKJXSUTFUWWSA-UHFFFAOYSA-N 203.197 1.727 0 50 BDAA C[C@]1(C(=O)N2CCC=C(F)C2)CCOC1 335997945 WOFPCCSSHGYUNK-NSHDSACASA-N 213.252 1.499 0 50 BDAA CNC[C@@H](C)CNC(=O)c1cc(C)cc(F)c1 135230610 ZCTGJNXTRDKGOU-SNVBAGLBSA-N 238.306 1.719 0 50 BDAA COCc1nc2nccc(-c3cccnc3)n2n1 49547027 FMJJCQONSRVLSA-UHFFFAOYSA-N 241.254 1.333 0 50 BDAA COCC(C)(C)NC(=O)C[C@H]1CCCOC1 193115006 RYKHQSDGTBGDTO-SNVBAGLBSA-N 229.320 1.344 0 50 BDAA COC(=O)CCN1Cc2ccccc2O[C@H](C)C1 292289829 CHWQXJFTBLLGCO-LLVKDONJSA-N 249.310 1.833 0 50 BDAA COCC1(C(=O)NCc2cscn2)CCC1 339894307 ZLMONIPSZPAAJS-UHFFFAOYSA-N 240.328 1.576 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@]2(C[C@H]2C(=O)O)C1 91304542 QXRGGYBREHVBNA-UFBFGSQYSA-N 241.287 1.718 0 50 BDAA CC(C)(C)OC(=O)Nc1ccc(CCO)cn1 95093141 VDUQUBLIBCOMOK-UHFFFAOYSA-N 238.287 1.963 0 50 BDAA CN[C@H](c1nc(-c2ccc(C)nn2)no1)C(C)C 95523285 KCFBOCQAJBJSPL-JTQLQIEISA-N 247.302 1.752 0 50 BDAA C1CN(Cc2nc(C3CC3)no2)CCS1 14951996 SRTDAWMRANLOHD-UHFFFAOYSA-N 225.317 1.496 0 50 BDAA Cc1cccnc1[C@@H](C)NC(=O)c1[nH]nnc1C 534590640 CFFXGLJHUSBVIR-MRVPVSSYSA-N 245.286 1.308 0 50 BDAA O=C(O)c1nccn(Cc2ccc(F)cc2)c1=O 261508187 QHQFGXKEAISFAB-UHFFFAOYSA-N 248.213 1.129 0 50 BDAA COc1cccc2ncn([C@@H]3CCOC3)c(=O)c12 584900256 RTXKMTIBFDWHNP-SECBINFHSA-N 246.266 1.367 0 50 BDAA Nc1nc(Cl)c2c(Br)n[nH]c2n1 71773552 QOWUSMIVHAPTKO-UHFFFAOYSA-N 248.471 1.351 0 50 BDAA in-vitro Cn1cc(C(=O)N2Cc3ccc(O)cc3C2)cn1 1167326124 VTKWZLDXKJFNGT-UHFFFAOYSA-N 243.266 1.282 0 50 BDAA Cn1nc(N)c2c(Br)cccc21 44713471 LJWBXELYUVKGQT-UHFFFAOYSA-N 226.077 1.918 0 50 BDAA in-vitro C=CC(=O)N[C@H](C)C(=O)OCc1ccccc1 1346098308 AWKJFCDLBJWFIF-SNVBAGLBSA-N 233.267 1.421 0 50 BDAA CCOc1cc(N2CCC[C@@H](CO)C2)ncn1 83321042 FWWDYRPLICJLGT-SNVBAGLBSA-N 237.303 1.084 0 50 BDAA in-vitro O=C(O)COCCOCc1ccccc1 80815574 WEBYLMXBPGYVLS-UHFFFAOYSA-N 210.229 1.304 0 50 BDAA in-vitro CC(C)=CC(=O)Nc1cc(C(=O)O)n(C)n1 725215993 KNQQJJKOETVKER-UHFFFAOYSA-N 223.232 1.023 0 50 BDAA O=C(OCc1cc(Cl)ccn1)c1cnccn1 726861755 UXALGXVWJJUQHL-UHFFFAOYSA-N 249.657 1.882 0 50 BDAA Cc1cnc(NC(=O)[C@@H]2CCCO[C@@H]2C)[nH]1 276828045 PDTMONXCUJEUOE-RKDXNWHRSA-N 223.276 1.472 0 50 BDAA C=CC(=O)N[C@@H]1CCc2nc(C(C)C)nn2C1 585086893 NIWBKBXLWIPWFO-SECBINFHSA-N 234.303 1.019 0 50 BDAA O=S(=O)(c1ccc(F)c(F)c1)C1CC1 167023370 YXPGLMUHZXKADJ-UHFFFAOYSA-N 218.224 1.901 0 50 BDAA COc1ccc(Cc2nnc(N)s2)cc1 306672 GYXJNPCMLREPTE-UHFFFAOYSA-N 221.285 1.720 0 50 BDAA in-vitro O=C(O)CCCC(=O)CCCC(=O)O 1703342 GTCHZEFRDKAINX-UHFFFAOYSA-N 202.206 1.065 0 50 BDAA in-vitro COCc1noc(-c2ccc(C)nc2)n1 109600653 OIPHKGPUOJWRCL-UHFFFAOYSA-N 205.217 1.586 0 50 BDAA Nc1nc(C(F)(F)F)c(C(=O)O)s1 2562241 NGMYYADEHCNLGO-UHFFFAOYSA-N 212.152 1.442 0 50 BDAA in-vitro Cc1ccc(C)c(OCCCNCCO)c1C 2931706 CHANVTGGZGBLHQ-UHFFFAOYSA-N 237.343 1.963 0 50 BDAA N[C@H](CC(=O)O)c1ccccc1Br 3678205 OETRFEPZCAGEMK-MRVPVSSYSA-N 244.088 1.924 0 50 BDAA in-vitro CC1(C(=O)NCC[C@@H]2CC=CCC2)COC1 529865223 CWRZITQLTAXAFR-LLVKDONJSA-N 223.316 1.886 0 50 BDAA Cc1cc(O)cc(=O)n1C[C@H]1CCCO1 5722053 YMVNVVNYFUMEBT-SNVBAGLBSA-N 209.245 1.041 0 50 BDAA CSc1nc2ccccc2n1CC(=O)O 12954178 IAPZRVTXNHWWTA-UHFFFAOYSA-N 222.269 1.843 0 50 BDAA CNC/C=C/COc1cccc(OC)c1 16624327 FSDWIYONRVKZQZ-ONEGZZNKSA-N 207.273 1.850 0 50 BDAA CCOC(=O)[C@H]1CC[C@H]1C(=O)OCC 16917190 QAGGDTTXACRADK-OCAPTIKFSA-N 200.234 1.139 0 50 BDAA O=C(O)[C@H]1CC(c2ccc(F)cc2)=NO1 819002 PBZBMHSUDXPYCP-SECBINFHSA-N 209.176 1.403 0 50 BDAA in-vitro COC(=O)C(=Cc1ccc(O)cc1)C(=O)OC 2584567 SVNROXUQMHLOTA-UHFFFAOYSA-N 236.223 1.122 0 50 BDAA NCc1cccc(NC(=O)NC2CCOCC2)c1 36320118 KBOUNTOUDKEIRE-UHFFFAOYSA-N 249.314 1.446 0 50 BDAA O=C(Nc1cccnc1F)[C@@H]1[C@H]2CCCO[C@H]21 1349732268 YOZHYRFZYGCONH-SZEHBUNVSA-N 236.246 1.584 0 50 BDAA C/C=C1/[C@H]2C=C(C)C[C@]1(N)c1ccc(=O)[nH]c1C2 2094254 ZRJBHWIHUMBLCN-SEQYCRGISA-N 242.322 1.998 0 50 BDAA biogenic,investigational C[C@](N)(Cc1c[nH]c2ccccc12)C(=O)O 39095 ZTTWHZHBPDYSQB-LBPRGKRZSA-N 218.256 1.512 0 50 BDAA in-vitro CC1(C)Oc2ccc3ccc(=O)oc3c2C[C@@H]1O 225578 UJSHBYQGQRPVNO-NSHDSACASA-N 246.262 1.867 0 50 BDAA biogenic,in-vitro CCOC(=O)C(=O)Nc1cc(C)ccc1C 1716297 VSSSSXRVTDMNBM-UHFFFAOYSA-N 221.256 1.805 0 50 BDAA CCOC(=O)C[C@H](N)c1cccc(C)c1 2553904 TZMLGWHVWSROOA-NSHDSACASA-N 207.273 1.948 0 50 BDAA CNC(=O)C(=O)Nc1c(C)cc(C)cc1C 2994282 ZUFZKMHHUFQCRV-UHFFFAOYSA-N 220.272 1.296 0 50 BDAA CCOC(=O)C[C@H](N)c1cccc(OC)c1 3678296 PORIRKMXFGLHFJ-NSHDSACASA-N 223.272 1.648 0 50 BDAA O=C(Nc1ccc2c(c1)OCCO2)C(F)(F)F 4037246 QDOWSCHKYQBJPM-UHFFFAOYSA-N 247.172 1.959 0 50 BDAA COc1ccc(-c2cc(N)n[nH]2)cc1F 4234686 FQMPRUDZASSNIG-UHFFFAOYSA-N 207.208 1.807 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@]2(CO)C[C@H]2C1 100857740 ZUKJZCBCBAHQGI-JOYOIKCWSA-N 227.304 1.626 0 50 BDAA O=C(O)c1ccc(-c2cnc(O)cn2)cc1 113926146 UXXJARVLKXYKAW-UHFFFAOYSA-N 216.196 1.547 0 50 BDAA Cc1ccc(CCCNS(C)(=O)=O)cc1 10110520 GBFFRCBOKMYZEC-UHFFFAOYSA-N 227.329 1.477 0 50 BDAA Cc1nc(NC(=O)CN2CCCC2)sc1C 10495262 CEXPQSVTGWHARF-UHFFFAOYSA-N 239.344 1.794 0 50 BDAA Cc1cc(F)cc(C(=O)N[C@@H]2CCCNC2)c1 135216154 HGUZLNVGAMQIPI-GFCCVEGCSA-N 236.290 1.616 0 50 BDAA COc1cc(N[C@@H](C)Cc2cc(C)n[nH]2)ncn1 65393853 GBMWYOXWPHKJBU-QMMMGPOBSA-N 247.302 1.560 0 50 BDAA NNC(=S)Nc1cccc(F)c1Cl 67800285 CJCITUDKQJPHDM-UHFFFAOYSA-N 219.672 1.639 0 50 BDAA OCCNc1nc(-c2ccoc2)ncc1F 32587076 QTXDEJCIKOBOHM-UHFFFAOYSA-N 223.207 1.280 0 50 BDAA CC(C)(C)OC(=O)Nc1ccc(CO)nc1 32914774 FVXMQFNZAQVKAK-UHFFFAOYSA-N 224.260 1.921 0 50 BDAA CC(C)COc1ccccc1OC[C@@H](O)CO 71773418 OCXJHUZYMPPYIL-NSHDSACASA-N 240.299 1.453 0 50 BDAA CN(CC(F)F)C(=O)c1ccn(C)c1 334234777 GUJZOSLPJXEPRZ-UHFFFAOYSA-N 202.204 1.362 0 50 BDAA CC[C@H](CCO)NC(=O)CCCNC(C)C 217943137 HTASHTIZTSINGB-LLVKDONJSA-N 230.352 1.042 0 50 BDAA CC1(C)C[C@H](NC(=O)[C@@H]2CC2(F)F)CCO1 334671317 QSVDDDFKPGMQMH-SFYZADRCSA-N 233.258 1.715 0 50 BDAA O=C([C@H]1CC12CC2)N1CCOC[C@@H]1C1CCC1 335395484 ZBYGOEQOGNMELN-VXGBXAGGSA-N 235.327 1.814 0 50 BDAA Cc1ccn(CC(=O)N2CCC[C@@H]2CF)n1 336295003 WZBPICFLZXMGJN-SNVBAGLBSA-N 225.267 1.152 0 50 BDAA Cc1ocnc1C(=O)Nc1cncc(F)c1 336604021 PWXSDQGAXLLNKV-UHFFFAOYSA-N 221.191 1.769 0 50 BDAA COC(=O)Cc1cn2nc(Cl)ccc2n1 90514070 PVVMNFGXLWLETL-UHFFFAOYSA-N 225.635 1.098 0 50 BDAA CCc1[nH]nc(C(=O)N2CC(C)C2)c1Cl 2325702677 RSMOANIVNOGLEJ-UHFFFAOYSA-N 227.695 1.717 0 50 BDAA Nc1ccnc(C(F)(F)F)c1[N+](=O)[O-] 147552161 RYLATOCYZDXEFF-UHFFFAOYSA-N 207.111 1.591 0 50 BDAA Nc1nc(CNC(=O)C2CC=CC2)cs1 1341453585 IRUCWKUSSADQIT-UHFFFAOYSA-N 223.301 1.308 0 50 BDAA CC(C)CC(=O)[C@H]1CCCN(S(C)(=O)=O)C1 689694882 JZHPLROHSPMSRW-JTQLQIEISA-N 247.360 1.273 0 50 BDAA CC(=O)N1C[C@@](C)(CO)Cc2ccccc21 1875297526 VFHBZZXOPAUMDR-ZDUSSCGKSA-N 219.284 1.594 0 50 BDAA C=CC(=O)N[C@@H](c1ccc(OC)cc1)[C@H](C)O 1875375229 VWSGMEJYUBGBDO-TVQRCGJNSA-N 235.283 1.419 0 50 BDAA C=CC(=O)NCc1cc(O)nc2ccccc12 888093340 AJXXBGFXVBCHDY-UHFFFAOYSA-N 228.251 1.743 0 50 BDAA Nc1nccc(C(F)(F)F)c1C(=O)O 88190112 HLNBKIZJWCGTIO-UHFFFAOYSA-N 206.123 1.381 0 50 BDAA in-vitro Cc1cccc2nc(-c3nonc3N)n(C)c12 164471562 BASYUZCXUKLMLS-UHFFFAOYSA-N 229.243 1.514 0 50 BDAA CCOC(=O)[C@@H]1Oc2ccccc2C1=O 91695884 XWUJHOIEDXGRML-SNVBAGLBSA-N 206.197 1.193 0 50 BDAA in-vitro Cc1cnc(CN(C[C@H]2CCCN2)C2CC2)o1 583621998 LNPDPLZULKHKAW-LLVKDONJSA-N 235.331 1.699 0 50 BDAA C[C@@H]1CC[C@@H](CSc2nnc(N)s2)O1 170607700 JTDRLCVAQCSGGH-RITPCOANSA-N 231.346 1.780 0 50 BDAA CCc1ncc(NC(=O)C2CCC(O)CC2)cn1 194506633 VBJICUZJDGDNFJ-UHFFFAOYSA-N 249.314 1.529 0 50 BDAA CO[C@H]1C[C@H](NC(=O)c2ccncn2)C12CCC2 655321229 JRAUBYWUGGQUBX-QWRGUYRKSA-N 247.298 1.164 0 50 BDAA COC(=O)[C@H](CC(C)=O)NC(=O)OC(C)(C)C 113237531 BITKFESLEDFJMG-QMMMGPOBSA-N 245.275 1.032 0 50 BDAA in-vitro O=C(O)CC(=O)Nc1ccc(F)c(Cl)c1 9304531 FTLYYVGOFRQPIX-UHFFFAOYSA-N 231.610 1.892 0 50 BDAA in-vitro CC[C@H](Oc1ccccc1OC)C(N)=O 16552299 BWGMKFSSGONEPM-QMMMGPOBSA-N 209.245 1.338 0 50 BDAA CC(C)(C)Cc1cc(NC(=O)c2c[nH]nn2)[nH]n1 151637123 OSDUNCWQFNLZBF-UHFFFAOYSA-N 248.290 1.369 0 50 BDAA CN[C@H](CN1CC[C@H](O)C1)c1ccc(F)cc1 22927798 MQJRYOCYVSQUQQ-QWHCGFSZSA-N 238.306 1.153 0 50 BDAA in-vitro CCCN1CCC(NC(=O)[C@@H]2CCCO2)CC1 16604930 GNBTWGPTVMRQCA-LBPRGKRZSA-N 240.347 1.156 0 50 BDAA C(=C/CN1CCOCC1)\COc1ccccc1 16624223 AUYMKCFWSSEWEK-SNAWJCMRSA-N 233.311 1.954 0 50 BDAA COC(=O)[C@@H]1C(=O)c2c(n[nH]c2C)CC1(C)C 19339466 LPUVPADPTBIFJS-VIFPVBQESA-N 236.271 1.272 0 50 BDAA CCN(CC)S(=O)(=O)c1ccc(F)cc1 29554 RQOUFSQZCQYRKK-UHFFFAOYSA-N 231.292 1.856 0 50 BDAA in-vitro O=C(O)[C@@H]1CC[C@H](Oc2ccncc2)C1 1857783694 RPRJTOBKOFYZTC-SCZZXKLOSA-N 207.229 1.714 0 50 BDAA COc1cccc(C(=O)NC[C@H]2CCCO2)c1 30019 CXNMRTSCFAKPIT-GFCCVEGCSA-N 235.283 1.604 0 50 BDAA CC(C)c1nccc(NCc2cnn(C)c2)n1 110267130 PWTKWMNUISZBLZ-UHFFFAOYSA-N 231.303 1.946 0 50 BDAA CCS(=O)(=O)N1CCC(C(F)F)CC1 307058804 GHSIALKWDYWOPC-UHFFFAOYSA-N 227.276 1.313 0 50 BDAA Cc1ccc(C(=O)N2C[C@@H](O)C[C@@H]2C)cc1F 385133441 LJEZUJCWYVEAKL-ONGXEEELSA-N 237.274 1.729 0 50 BDAA O=C(O)c1cccc(C(=O)O)c1Br 3158512 LOICBODWTPYJIW-UHFFFAOYSA-N 245.028 1.846 0 50 BDAA CC(C)(C)OC(=O)/C=C/c1cccc[n+]1[O-] 202896797 LHIWFIJHXBLNAZ-BQYQJAHWSA-N 221.256 1.675 0 50 BDAA COC(=O)c1nc(N2CCC2)c2sccc2n1 2325802181 NRRURMKQZXGXMQ-UHFFFAOYSA-N 249.295 1.688 0 50 BDAA NS(=O)(=O)c1ccc(F)c(Cl)c1F 40571855 GSHLJHZGDGDMPI-UHFFFAOYSA-N 227.619 1.266 0 50 BDAA COC(=O)c1cc2ccc(O)cc2oc1=O 487431 UDRWUSXZHQTTEN-UHFFFAOYSA-N 220.180 1.285 0 50 BDAA biogenic O=C1[C@@H]2CCCN2C(=S)N1C1CCCCC1 98122 RDWNNSDJKHVPQK-JTQLQIEISA-N 238.356 1.911 0 50 BDAA Cc1noc(C)c1C(=O)NCc1ccco1 112119 WODXWQAKBGFWTM-UHFFFAOYSA-N 220.228 1.814 0 50 BDAA CC(=O)Nc1cccc(NS(C)(=O)=O)c1 191196 MFDIVZYTDDPHKS-UHFFFAOYSA-N 228.273 1.017 0 50 BDAA O=C(Cc1ccc(F)cc1)N1CCOCC1 303669 XPYRRGPQDFBOIX-UHFFFAOYSA-N 223.247 1.227 0 50 BDAA COCC(=O)N1CCCc2ccccc21 304048 UDBZQTXGWRCNTQ-UHFFFAOYSA-N 205.257 1.612 0 50 BDAA COc1ccc(S(=O)(=O)NC2CC2)cc1 450391 UIGJFNUSQVKEMM-UHFFFAOYSA-N 227.285 1.136 0 50 BDAA Cc1cc(C)c(NS(=O)(=O)N(C)C)c(C)c1 455595 TYPYXZBFKNCSAG-UHFFFAOYSA-N 242.344 1.830 0 50 BDAA COc1ccccc1CNC(=O)[C@H]1CCCO1 617712 CZDQBWPORWBHEO-GFCCVEGCSA-N 235.283 1.490 0 50 BDAA CCCCCS[C@@H](CC(=O)O)C(=O)O 2044825 HQYPQYPNUGRPSM-ZETCQYMHSA-N 220.290 1.838 0 50 BDAA CC(C)C[C@@H]1NCCn2nc(C3CC3)nc21 2356159679 MNABOPJIVGZEFT-JTQLQIEISA-N 220.320 1.846 0 50 BDAA COc1cccc(Nc2nncc(O)n2)c1 8997409 FUYZBIFCFCKDDH-UHFFFAOYSA-N 218.216 1.329 0 50 BDAA O=C(O)/C=C/C(=O)NCc1ccccc1Cl 9259497 BRAVTRZYPNRJQI-AATRIKPKSA-N 239.658 1.597 0 50 BDAA COc1nc(-c2cnn3ccncc23)ncc1C 118372026 JXEYLAJUOSDARA-UHFFFAOYSA-N 241.254 1.503 0 50 BDAA O=C(O)[C@@H](F)C1CCN(C2CC2)CC1 307016021 QQVALEBTZLCAGC-VIFPVBQESA-N 201.241 1.284 0 50 BDAA Cc1nc[nH]c1-c1nccn1CCc1c[nH]cn1 67458856 LMNLWOSRISKLGO-UHFFFAOYSA-N 242.286 1.547 0 50 BDAA O=C(NC[C@@H]1CCCOC1)C1CC=CC1 172550734 NWHAZSGYYHGSPC-JTQLQIEISA-N 209.289 1.495 0 50 BDAA CC(=O)Nc1ccc(C(=O)O)c(NC(C)=O)c1 608700 UZGYKGBZSGOYCM-UHFFFAOYSA-N 236.227 1.302 0 50 BDAA biogenic CCc1cc2c(cc1C(=O)O)OCCO2 4832889 YKAKNRVRNIXIRB-UHFFFAOYSA-N 208.213 1.718 0 50 BDAA Nc1cc(-c2ccn[nH]2)ccc1N1CCOCC1 8855374 HLUMWLFXKDMXNQ-UHFFFAOYSA-N 244.298 1.496 0 50 BDAA C[C@H](CC(=O)O)N1CCc2ccccc2C1 35752070 WWWJLDUCXYHBOF-SNVBAGLBSA-N 219.284 1.908 0 50 BDAA COCCCNC(=O)c1ccc(O)cc1 36923142 DQAFRFCLCKMRQZ-UHFFFAOYSA-N 209.245 1.159 0 50 BDAA O=C(Nc1cc(F)ccc1O)[C@@H]1CCCO1 132131882 LLPYFKILVUVASS-JTQLQIEISA-N 225.219 1.649 0 50 BDAA CN1CC[C@@H](C(=O)N2CCC[C@H]2C2CCC2)C1 334400710 FXUUCNKGGOVHJR-OLZOCXBDSA-N 236.359 1.729 0 50 BDAA CC[C@H](C)N1CCC(F)(F)[C@@H](CO)C1 334696051 OYAXZSJBHQQUTB-DTWKUNHWSA-N 207.264 1.734 0 50 BDAA Cc1cc(N2CCO[C@@H](CF)C2)ccn1 334658566 IFHFMXUUTKCZAC-NSHDSACASA-N 210.252 1.565 0 50 BDAA CC(C)(C)OC(=O)N[C@@]12CC[C@@H](CNC1)C2 238135469 YSDKOTFTXHZRES-BXKDBHETSA-N 226.320 1.653 0 50 BDAA CC(C)N[C@H]1[C@H]2CCO[C@H]2[C@@H]1N1CCCCC1 223117705 BTIVGCBELPLBOT-XJFOESAGSA-N 238.375 1.626 0 50 BDAA Cn1ccnc1[C@H](NC(=O)c1ccc[nH]1)C1CC1 82277625 QFSJLVSIZSMSEF-LLVKDONJSA-N 244.298 1.629 0 50 BDAA CN(C)C(=N)C[C@@H](O)C(Cl)(Cl)Cl 96027411 SWXIGJQFCRALOK-SCSAIBSYSA-N 233.526 1.646 0 50 BDAA CC[C@H](CNC(=O)c1ccnc(C)c1)C(=O)O 234039999 VMQMWZPVMQLGCG-SECBINFHSA-N 236.271 1.231 0 50 BDAA CN(C)[C@@]1(C(=O)O)COc2ccccc2C1 393350085 IRNVDUHRBLOSGO-GFCCVEGCSA-N 221.256 1.007 0 50 BDAA O=C(N[C@H]1CN2CCC1CC2)[C@@H]1CCCS1 685943711 MOKGOYMIFPQKPC-QWRGUYRKSA-N 240.372 1.092 0 50 BDAA CCOc1cc(NC(=O)C2CCCC2)[nH]n1 1875325204 JMCXMRKDFRIOFS-UHFFFAOYSA-N 223.276 1.937 0 50 BDAA Oc1ccc(-n2cc(CNCC3CC3)nn2)cc1 1330037082 QLMKGPDBRGFRJX-UHFFFAOYSA-N 244.298 1.473 0 50 BDAA C=CC(=O)N[C@@H](C)c1nc(-c2cccs2)n[nH]1 1776003480 RSYDFYXEPADKMO-ZETCQYMHSA-N 248.311 1.896 0 50 BDAA C=CC(=O)N1CCc2nc(C3CC3)ncc2C1 1356521807 YKQZDARSTMJTPD-UHFFFAOYSA-N 229.283 1.425 0 50 BDAA NC(=O)c1ccc(-c2cccc(F)c2)nc1 85482111 HEIKUQRZMQFBPB-UHFFFAOYSA-N 216.215 1.987 0 50 BDAA in-vitro C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1CC(=O)O 216167017 DSMQYTCHWMLLLA-RKDXNWHRSA-N 243.303 1.964 0 50 BDAA Cn1nccc1-c1cc(C(F)(F)F)n[nH]1 649444184 HGAGSFLTCWDULF-UHFFFAOYSA-N 216.166 1.829 0 50 BDAA CC(C)(CO)[N@@]1C[C@H]1C(=O)OCc1ccccc1 1857666401 KMFZGKVKVPQUGF-WFASDCNBSA-N 249.310 1.185 0 50 BDAA CC[C@H](O)CSc1nnc(C)n1C1CC1 225418255 AXNXQIABBQEMDC-VIFPVBQESA-N 227.333 1.784 0 50 BDAA COc1ccc(CN(C)c2cnccn2)cc1O 225536716 IXFGEMOJIRUGBS-UHFFFAOYSA-N 245.282 1.827 0 50 BDAA CCO[C@@H]1C[C@H](N(C)C(=O)CN)C1(CC)CC 121858964 QCKOSMDSLSCDIY-WDEREUQCSA-N 242.363 1.387 0 50 BDAA O=C(O)[C@@H]1C[C@@H]1c1nc(C(F)(F)F)no1 130300869 MXYAFZMVVOOMGU-STHAYSLISA-N 222.122 1.277 0 50 BDAA COC(=O)C1(N)CC(COCc2ccccc2)C1 257889003 GJSXHWPHSGSBOY-UHFFFAOYSA-N 249.310 1.484 0 50 BDAA CC(C)(C)c1noc([C@@H](N)C2CCOCC2)n1 261680560 GVMLSIPAADIIAC-VIFPVBQESA-N 239.319 1.794 0 50 BDAA c1nc2n(n1)C[C@H](N[C@H]1CCC[C@H]3C[C@H]31)CC2 376758874 RVMXZYYYDUIPDQ-QCNOEVLYSA-N 232.331 1.371 0 50 BDAA CCOC(=O)c1cnc2sc(C)cn2c1=O 5183027 JIBYMLUIGWBXJR-UHFFFAOYSA-N 238.268 1.241 0 50 BDAA Cc1ccccc1[C@H](CN)N1CCOCC1 19201755 LIARICFYQNWNPY-ZDUSSCGKSA-N 220.316 1.327 0 50 BDAA COC(=O)[C@H](N)CSCc1ccccc1 19419118 DELQRANKBWOLJQ-SNVBAGLBSA-N 225.313 1.420 0 50 BDAA CCCCOc1ccc([C@H](N)C(=O)O)cc1 3676959 AABZHBFPYHWDDQ-NSHDSACASA-N 223.272 1.950 0 50 BDAA in-vitro C[C@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1C(=O)O 4202439 ZFQQTPBWJCJGSV-DTWKUNHWSA-N 243.303 1.964 0 50 BDAA in-vitro CCOc1ccccc1[C@H](N)CC(=O)O 5574443 QCWPOXWUXDQVID-SECBINFHSA-N 209.245 1.560 0 50 BDAA in-vitro Cc1ccc2ncc(C(=O)O)c(N)c2c1 26507421 YALLSKGHTVYOOB-UHFFFAOYSA-N 202.213 1.824 0 50 BDAA in-vitro C=CC(=O)NC[C@@H](C)N1CCc2ccccc21 1262556073 WNRLSIZSOFSJGN-LLVKDONJSA-N 230.311 1.740 0 50 BDAA C=CC(=O)NC[C@H](C)N1CCc2ccccc21 1262556074 WNRLSIZSOFSJGN-NSHDSACASA-N 230.311 1.740 0 50 BDAA COC[C@](C)(C(=O)O)n1cc(C(C)C)cn1 1776006990 DLOPGOMHAJRDKT-LLVKDONJSA-N 226.276 1.453 0 50 BDAA CS[C@H](C)CNC(=O)N1CC(F)C1 308288565 CBTJMQOTRSFHFO-ZCFIWIBFSA-N 206.286 1.101 0 50 BDAA C[C@H](C(=O)N[C@H](CO)C(F)(F)F)C1CC1 952881928 OAHUQNPUHSIQOT-CAHLUQPWSA-N 225.210 1.072 0 50 BDAA Cc1ccc(C(=O)NC[C@H]2CCCO2)cc1 38948 BCCAVMYIIFGHBH-GFCCVEGCSA-N 219.284 1.904 0 50 BDAA O=C1C[C@@H](NC(=O)OCc2ccccc2)CO1 74706 BNIBNUOPVTZWRT-SNVBAGLBSA-N 235.239 1.228 0 50 BDAA in-vitro CC(C)C[C@@H](NC(=O)c1ccco1)C(=O)O 260477 LXBURZIESWDWIV-MRVPVSSYSA-N 225.244 1.509 0 50 BDAA COC(=O)CCS(=O)(=O)c1ccccc1 396248 WWSDWMABULBZIZ-UHFFFAOYSA-N 228.269 1.023 0 50 BDAA Cc1cc(OCC(N)=O)ccc1Br 580921 LHITUYNQSLAXMZ-UHFFFAOYSA-N 244.088 1.622 0 50 BDAA CNC(=O)c1cc2cccc(OC)c2oc1=O 615482 LOVTUHYZJSFFMH-UHFFFAOYSA-N 233.223 1.161 0 50 BDAA Cc1cccc(NC(=O)CSCC(=O)O)c1 874286 LNAMMVKVASNLLF-UHFFFAOYSA-N 239.296 1.751 0 50 BDAA CCCCNS(=O)(=O)c1ccccc1 1666831 IPRJXAGUEGOFGG-UHFFFAOYSA-N 213.302 1.765 0 50 BDAA biogenic,in-vivo OCCNc1ncnc2sc3c(c12)CCCC3 1908908 ROVQPWBLPZTSHA-UHFFFAOYSA-N 249.339 1.974 0 50 BDAA CC(C)Cc1ccc(S(=O)(=O)NN)cc1 2569077 JFRFKKYXODPXJE-UHFFFAOYSA-N 228.317 1.037 0 50 BDAA C[C@H]1C[C@H](n2nc(O)cc2N)[C@H](C)CN1C 3882289 KERAHEXBXSFFAC-VGMNWLOBSA-N 224.308 1.072 0 50 BDAA COc1ccc(/C=C\C(=O)O)c(OC)c1 4787602 YIKHDPHTFYWYJV-XQRVVYSFSA-N 208.213 1.802 0 50 BDAA COCCCNC(=O)NC1CCCCC1 6169764 MOONSPLDKBKNNN-UHFFFAOYSA-N 214.309 1.655 0 50 BDAA CC(C)(C)S(=O)(=O)c1ccc(N)nc1 20477684 BGEKCGXVROMWSB-UHFFFAOYSA-N 214.290 1.236 0 50 BDAA CCOc1ccnc(NCc2cnc(C)cn2)n1 65530107 PPYPDBAJBSBDMT-UHFFFAOYSA-N 245.286 1.586 0 50 BDAA c1ccc(C[C@@H]2COC(c3ncccn3)=N2)cc1 221645834 OJNKWODUMDTGIR-GFCCVEGCSA-N 239.278 1.865 0 50 BDAA c1ccc(CCc2nnc3n2CCNCC3)cc1 67654668 JVSCBIIONGKQLJ-UHFFFAOYSA-N 242.326 1.209 0 50 BDAA Cc1ccc(-c2cc3c(=O)[nH]ncn3n2)cc1 12394549 JZYBOTSHMTZBLF-UHFFFAOYSA-N 226.239 1.393 0 50 BDAA O=C(c1cccnc1)c1ccc(O)cc1O 31775760 DNFCTYMEKFFLFF-UHFFFAOYSA-N 215.208 1.724 0 50 BDAA CC(C)[C@@]1(C)NC(=O)N(C[C@H]2CCCO2)C1=O 253416886 IFAIYURFNCYUDN-BXKDBHETSA-N 240.303 1.132 0 50 BDAA Cc1cc(C(CCO)CCO)cc(C)n1 1534067578 NHYXASCDIFDBQG-UHFFFAOYSA-N 209.289 1.547 0 50 BDAA CC[C@@H]1CN(C2CCSCC2)CCN1C 32511758 UTUAMLTVUSYSLV-LLVKDONJSA-N 228.405 1.908 0 50 BDAA [O-][n+]1cc[n+]([O-])c(/C=C/c2ccccc2Cl)c1 71783504 ITNHPTNSXUUSSM-AATRIKPKSA-N 248.669 1.777 0 50 BDAA Cc1nc2ccc(NC(=O)[C@H](C)O)cc2o1 258964556 YCVJUJSHCJVMGM-LURJTMIESA-N 220.228 1.456 0 50 BDAA CCCC[C@H](CO)n1cnc2cnccc2c1=O 32517839 UAEAOHZXZITWJP-SNVBAGLBSA-N 247.298 1.515 0 50 BDAA CC(C)(C)OC(=O)[C@H](C(=O)O)C1CC1 238093588 SFJNIGJEGNLHBQ-ZETCQYMHSA-N 200.234 1.439 0 50 BDAA Cc1ccncc1C(=O)N1CCC[C@@H]1CF 335978273 KITGWASLNXHYSY-SNVBAGLBSA-N 222.263 1.964 0 50 BDAA O=C1c2cc(F)ccc2CN1[C@H]1CCNC1 40449768 YVNXICYAFHSLDL-JTQLQIEISA-N 220.247 1.143 0 50 BDAA CSCCC(=O)NCCN1CC=CCC1 225432572 WMBYQYSCUBJSLN-UHFFFAOYSA-N 228.361 1.118 0 50 BDAA CC(C)(C)OC(=O)N[C@@H]1CCC12CNC2 95743104 LKJGBDFOUJLYHT-MRVPVSSYSA-N 212.293 1.263 0 50 BDAA CCSCCn1cc(-c2ncc[nH]2)nn1 91754863 ABMVVCPMSAQFPA-UHFFFAOYSA-N 223.305 1.421 0 50 BDAA CCC[C@H]1CN(Cc2nccs2)C[C@@H]1N 91756099 AOWQKELHDTVRQO-UWVGGRQHSA-N 225.361 1.702 0 50 BDAA CC(C)(C)[C@@]1(O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2[C@H]1O 257358927 XIAFODZMRCLGFD-IAGKUOAJSA-N 208.301 1.576 0 50 BDAA CC(=O)[C@@H]1O[C@@H]2C=C3C=CCCC3=C[C@H]2O1 252427828 HSIWLWPKDLHUSM-JHJVBQTASA-N 218.252 1.902 0 50 BDAA Nc1cnc(N2CCCCCC2)cc1N 669383005 QNNHKSNZCPLCHK-UHFFFAOYSA-N 206.293 1.626 0 50 BDAA OC1(c2ccccn2)CCN([C@@H]2CCOC2)CC1 670473119 MKVPNVZMEDUACL-GFCCVEGCSA-N 248.326 1.154 0 50 BDAA Cc1ccc2n[nH]cc2c1[C@@H]1CNC[C@@H](CN)C1 757216144 YBEQNHUUCFGELZ-MNOVXSKESA-N 244.342 1.523 0 50 BDAA Cc1cn(C)cc1C(=O)N1CCN(C)C[C@H]1C 1875293347 MZMOKKAZQIJIEZ-LLVKDONJSA-N 235.331 1.110 0 50 BDAA CN1[C@H]2CC[C@H]1CC(O)([C@@H](N)C1CCCC1)C2 958527746 GCDUJPQCGFDJOW-AVGNSLFASA-N 238.375 1.492 0 50 BDAA Cc1cccc(-c2nnc3n2CCCC3)n1 887283145 UDHGHWRSRLCIAB-UHFFFAOYSA-N 214.272 1.985 0 50 BDAA C=CC(=O)N[C@@H]1CCCC[C@@H]1[S@@](=O)CC 1776000251 HRWYAQKMWPOCCO-FTGAXOIBSA-N 229.345 1.368 0 50 BDAA C=CC(=O)N[C@H]1CCc2ccccc2NC1=O 1776007232 CBHSFETVNSDBBH-NSHDSACASA-N 230.267 1.242 0 50 BDAA C=CC(=O)Nc1ccccc1-n1nccn1 1776004959 UHGNKNZHBDBDON-UHFFFAOYSA-N 214.228 1.392 0 50 BDAA CC[C@H]1OCCC[C@H]1C(=O)NCc1ccncc1 408474745 OLLCYMVALVILMY-CHWSQXEVSA-N 248.326 1.903 0 50 BDAA O=C1O[C@@H](C(Cl)(Cl)Cl)N2CCC[C@H]12 39326153 GWQBXRYSVSZLSL-XINAWCOVSA-N 244.505 1.704 0 50 BDAA in-vitro O=C(O)CN1CCCc2sccc2C1 169988102 VPYYNUQMQDYZEG-UHFFFAOYSA-N 211.286 1.581 0 50 BDAA C[C@H]1CC(C)(C)C[C@@H]1NCc1ncnn1C 193139612 HMXHGGOHCJIEAH-UWVGGRQHSA-N 222.336 1.729 0 50 BDAA Cc1ccc(O[C@@H]2CCNC2=O)cc1F 193589723 MQFNCHLBODNSEI-SNVBAGLBSA-N 209.220 1.401 0 50 BDAA Cc1cc(N2CCN(C3CCC3)CC2)n[nH]1 194834749 SGIVMMWDMISJCR-UHFFFAOYSA-N 220.320 1.393 0 50 BDAA C[C@@H]1CCCN1S(=O)(=O)NC1(C)CCC1 195574556 QSHQYWIQBZQKAB-SECBINFHSA-N 232.349 1.248 0 50 BDAA COC(=O)[C@@]12C=C[C@@H](O1)c1ccccc12 196210883 UIGDBIZVIJCOFX-PWSUYJOCSA-N 202.209 1.696 0 50 BDAA in-vitro CC1(N=c2[nH]ccn3cnnc23)CC=CC1 585091270 IEPHLQPQAQPLQQ-UHFFFAOYSA-N 215.260 1.067 0 50 BDAA C=CC(=O)N1CCC[C@@H](c2ccncn2)C1 585086850 DQHAYXQFJAAWLL-SNVBAGLBSA-N 217.272 1.369 0 50 BDAA CC(=O)OC(OC(C)=O)c1ccccc1 1688330 XRYSDRCNTMEYFH-UHFFFAOYSA-N 208.213 1.811 0 50 BDAA in-vitro N[C@H]1CCO[C@@H]1c1ccnn1-c1ccccc1 238851132 FHFZBXDOKCTNNY-AAEUAGOBSA-N 229.283 1.661 0 50 BDAA COc1cc(C)nc(Br)n1 255187820 GYGQBKWXPATXTA-UHFFFAOYSA-N 203.039 1.556 0 50 BDAA in-vitro CC(C)(C)c1noc([C@H](N)C2CCOCC2)n1 261680557 GVMLSIPAADIIAC-SECBINFHSA-N 239.319 1.794 0 50 BDAA c1ccc(Cn2nnc3ccccc32)nc1 5332330 CUHVSKXGJVJJRJ-UHFFFAOYSA-N 210.240 1.875 0 50 BDAA C[C@@H]1Cc2nnc(CCc3ccccc3O)n2C1 1857686258 NPFNSGMCWMFCAL-SNVBAGLBSA-N 243.310 1.961 0 50 BDAA Cc1ccccc1OCC(=O)N1CCN(C)CC1 20169576 UAYSHRCWYUAAJQ-UHFFFAOYSA-N 248.326 1.148 0 50 BDAA COC(=O)C[C@H](N)c1ccc(F)cc1F 20577513 FCVSGKVSVMNVBK-VIFPVBQESA-N 215.199 1.528 0 50 BDAA in-vitro C[C@@H](O)[C@H](O)CN1CCC=C(c2ccccc2)C1 930376528 OUOUVDHUZYNHNC-IUODEOHRSA-N 247.338 1.517 0 50 BDAA C[C@@H]1OCC[C@H]1OC(=O)C1SCCCS1 842340963 VJSAPGNKCMMJCC-JGVFFNPUSA-N 248.369 1.903 0 50 BDAA COCc1cn2cc(C(=O)O)cc(F)c2n1 1857783725 VYEKEMMREYJVDB-UHFFFAOYSA-N 224.191 1.318 0 50 BDAA CCS[C@@H]1CCC[C@H]1NCC(OC)OC 233839431 ZLRXJKWRHNIEGP-NXEZZACHSA-N 233.377 1.869 0 50 BDAA CC(=O)N1CCC(NCc2cccnc2C)CC1 343089438 DILBHCOBFMHLFZ-UHFFFAOYSA-N 247.342 1.491 0 50 BDAA Clc1nnc(N2CCOC3(CC3)C2)s1 2325802638 RJDBYFHGGVSZJG-UHFFFAOYSA-N 231.708 1.561 0 50 BDAA Cc1cccc(NC(=S)Nn2cnnc2)c1C 13518749 DGLKJFBTPQRYSX-UHFFFAOYSA-N 247.327 1.835 0 50 BDAA NC(=O)c1ccc(Cl)c(NC(=O)C2CC2)c1 109719640 YVOJRSGEFFOWAZ-UHFFFAOYSA-N 238.674 1.787 0 50 BDAA C[C@@]1(c2ccc(Cl)cc2)NC(=O)NC1=O 78255 FJMQOXCSOMULOY-JTQLQIEISA-N 224.647 1.395 0 50 BDAA CC(=O)N[C@H](C)c1nc2ccccc2n1C 200684 JCIDTTQWLAFPKT-MRVPVSSYSA-N 217.272 1.770 0 50 BDAA O=C(O)[C@@H]1CCCN1C(=O)Oc1ccccc1 307665 OUPMLYISWFZSNV-JTQLQIEISA-N 235.239 1.734 0 50 BDAA CN(C)c1nc(-c2ccccc2)c(C=O)c(=O)o1 466477 VMQLINFGKDEJRS-UHFFFAOYSA-N 244.250 1.580 0 50 BDAA Cn1cc(CNC(=O)NC2CCCCC2)cn1 2767313 GUKRCFPCMBOJQT-UHFFFAOYSA-N 236.319 1.552 0 50 BDAA CCCCC(=O)Nc1nnc(COC)s1 2853086 CWPZYEMCOSVSEY-UHFFFAOYSA-N 229.305 1.813 0 50 BDAA CCCSc1ncc(OC)c(=O)[nH]1 3130127 NGGLDCSFONKEDC-UHFFFAOYSA-N 200.263 1.281 0 50 BDAA C[C@H]1CCC[C@H](C)N1c1nnc(N)s1 3913666 DJQXUFKAVNHPLD-BQBZGAKWSA-N 212.322 1.888 0 50 BDAA aggregator CC1(C)C[C@@H]1C(=O)N1C[C@@H]2CC[C@H](N)[C@H]2C1 225350985 WMEITKWCKLAADZ-MMWGEVLESA-N 222.332 1.228 0 50 BDAA COc1ccccc1Nc1nc(O)nnc1C 8580234 JGHNIKNARNJHTA-UHFFFAOYSA-N 232.243 1.638 0 50 BDAA Nc1cccnc1S(=O)(=O)c1ccccc1 1390044 BBHHCKVRKHMIKT-UHFFFAOYSA-N 234.280 1.497 0 50 BDAA CCC(=O)n1nc(-c2ccccc2)nc1N 350116 NRHYONYNXTYGOK-UHFFFAOYSA-N 216.244 1.578 0 50 BDAA Cn1cc(-c2ccc(NC(=O)C3CC3)nc2)cn1 32561895 DXZLPJCKVJRPOE-UHFFFAOYSA-N 242.282 1.831 0 50 BDAA NCCCNC(=O)OCc1ccccc1 1609670 JXWABCYGGVHAHB-UHFFFAOYSA-N 208.261 1.262 0 50 BDAA biogenic,in-vitro Cc1ccc(Cn2cc(-n3cnnn3)cn2)cc1 2784633 JBQRRNDMMOACRK-UHFFFAOYSA-N 240.270 1.216 0 50 BDAA Nc1cc(N)cc(C(=O)N2CCCCC2)c1 4245353 UJJFUJZFGOFEOL-UHFFFAOYSA-N 219.288 1.477 0 50 BDAA CC(C)(C)OC(=O)Nc1ncc(CCN)s1 35270209 JWVMWSDKFZKDMQ-UHFFFAOYSA-N 243.332 1.991 0 50 BDAA O=C(NCCC1=CCNCC1)NC1C[C@H]2C[C@@H]2C1 333358217 CKXNZGQJMHKRKK-VXGBXAGGSA-N 249.358 1.394 0 50 BDAA C[C@@H]1CC[C@@H](On2nnc3cccnc32)C1 331548233 IBALTAKHGMHZJJ-RKDXNWHRSA-N 218.260 1.444 0 50 BDAA C[C@H]1CCN(Cc2nccn2C)CC1(F)F 336306253 NMFCCFLYGWKPML-VIFPVBQESA-N 229.274 1.897 0 50 BDAA CN(C[C@@H](O)COC(C)(C)C)c1ccn(C)n1 239654257 BNBUZNFDCAOMBH-SNVBAGLBSA-N 241.335 1.032 0 50 BDAA COc1nc(Cl)c(C(=O)O)cc1F 40564465 UATPMYHTVZWCPY-UHFFFAOYSA-N 205.572 1.581 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CC[C@]2(CCCNC2)C1 42750237 OGAFPCPHUIPWEO-ZDUSSCGKSA-N 240.347 1.997 0 50 BDAA COc1cccc(-c2noc(CNC(C)=O)n2)c1 41153385 ROAQZPUKCQVYMP-UHFFFAOYSA-N 247.254 1.381 0 50 BDAA CC(C)[C@H](C(=O)O)C(=O)OC(C)(C)C 221913856 YNQHPYUDDWZEHS-SSDOTTSWSA-N 202.250 1.685 0 50 BDAA CCc1ccccc1C(=O)N1CCNC(=O)[C@@H]1C 162022308 ISTFQSJKLCWMFP-JTQLQIEISA-N 246.310 1.210 0 50 BDAA CCc1ccnc(C(=O)N2CC(CF)C2)c1 335493350 IPPYDQSCATVEFQ-UHFFFAOYSA-N 222.263 1.686 0 50 BDAA CCn1nccc1-c1cccc(C(=O)NC)n1 426531082 XPOZCSAXMGSHTM-UHFFFAOYSA-N 230.271 1.325 0 50 BDAA CC1(C)C[C@@H](NCC(C)(C)C(N)=O)C(C)(C)O1 183644260 OOXHQDWGHNNPMK-SECBINFHSA-N 242.363 1.434 0 50 BDAA CCCc1nc(N(C)C[C@@H]2CCCN2C)no1 823023336 OSLIJGDIIVZPKQ-JTQLQIEISA-N 238.335 1.553 0 50 BDAA COC(=O)c1ccc([C@@H]2CCCCN2)n1C 950757161 CAQUAORMMZRMSG-VIFPVBQESA-N 222.288 1.626 0 50 BDAA COc1cncc(NC(=O)c2cccc(N)c2)c1 685942053 BYCKQXSRNOHWOT-UHFFFAOYSA-N 243.266 1.925 0 50 BDAA C=CC(=O)NC(C)(C)[C@H](O)c1ccccc1 1776003499 USPIGSKUQQNZDW-GFCCVEGCSA-N 219.284 1.801 0 50 BDAA N[C@H](CNc1nc2ccccc2[nH]1)C1CC1 168234239 FPMDHIJQKVRMGV-SECBINFHSA-N 216.288 1.712 0 50 BDAA CNC(=O)Nc1cc(F)c(OC)cc1C 274915494 RVOGLTSGJWQGLW-UHFFFAOYSA-N 212.224 1.894 0 50 BDAA Nc1ccccc1NC(=O)[C@H]1CCCNC1 169816040 YYKKDHUSVRTFEF-VIFPVBQESA-N 219.288 1.207 0 50 BDAA C[C@@H]1CCN(CC(F)(F)F)[C@H](C(N)=O)C1 187390325 WOIRSIKZTBOWGJ-RQJHMYQMSA-N 224.226 1.135 0 50 BDAA Cc1nn(-c2ccc(C=O)cc2)cc1C(=O)O 675067136 ADGSBCFKDIFXCS-UHFFFAOYSA-N 230.223 1.691 0 50 BDAA C[C@](O)(Cn1cc2ccncc2n1)C(F)(F)F 798407164 DWVCJHOZUBALII-VIFPVBQESA-N 245.204 1.745 0 50 BDAA CC(=O)[C@H]1COCCN1C(=O)OC(C)(C)C 201907494 DLUVGYXVQLATAK-SECBINFHSA-N 229.276 1.211 0 50 BDAA in-vitro CN(C(=O)OC(C)(C)C)C1CCNCC1 2583419 DJJOYDXRUBOZON-UHFFFAOYSA-N 214.309 1.605 0 50 BDAA in-vitro CC1CCN(c2ncc(C(=O)O)cn2)CC1 6681906 IWHFYGMSTRMUAB-UHFFFAOYSA-N 221.260 1.411 0 50 BDAA in-vitro CC(C)(C)OC(=O)Nc1ncccc1CO 8698534 KSYLRXQTEZEGQP-UHFFFAOYSA-N 224.260 1.921 0 50 BDAA in-vitro O=C(N[C@@H](C1CCC1)C1CC1)c1csnn1 333304227 CKYJNXCVZFESAM-JTQLQIEISA-N 237.328 1.847 0 50 BDAA O=C(/C=C/c1cccs1)NC1=NCCS1 475469 FTORWDDSRDVAGW-ONEGZZNKSA-N 238.337 1.980 0 50 BDAA NNCc1cccc(Br)c1 19171872 VUJAAGDKMIUIFQ-UHFFFAOYSA-N 201.067 1.412 0 50 BDAA in-vitro Fc1ccc2c(c1)CCN2C1CCNCC1 144183986 NCTCTTHDGPNVIA-UHFFFAOYSA-N 220.291 1.940 0 50 BDAA in-vitro C[C@H]1CCN(C(=O)C[C@H](O)C2CC2)CCS1 1616179232 LYJNXUAKQWQXTP-ONGXEEELSA-N 243.372 1.501 0 50 BDAA C[C@H]1CC[C@@H](NC(=O)OC(C)(C)C)CN1 32914996 NNMBHCRWGGSRBE-DTWKUNHWSA-N 214.309 1.652 0 50 BDAA in-vitro O=C(NCCC1=CCCC1)NC1CCOCC1 164229377 AIKCUUILPCCFRQ-UHFFFAOYSA-N 238.331 1.965 0 50 BDAA CN(C)C(=O)COc1cccc(Cl)c1 5508852 VIBCTVNHNOFIGI-UHFFFAOYSA-N 213.664 1.807 0 50 BDAA CCOC(=O)[C@H]1CC=CC[C@H]1C(=O)OCC 17161182 OWVOHDKOANTMJU-AOOOYVTPSA-N 226.272 1.695 0 50 BDAA NC(=S)c1ccc(C(F)(F)F)cn1 124449 ORSQVELABPHSGL-UHFFFAOYSA-N 206.192 1.735 0 50 BDAA in-vitro NS(=O)(=O)c1ccc(Cl)c(Cl)c1 172748 ILLSOONBCBUBOD-UHFFFAOYSA-N 226.084 1.641 0 50 BDAA in-vitro O=C1C[C@H](C(=O)O)c2ccc(F)cc2N1 12505234 WQOGWVAXXVNUOX-ZETCQYMHSA-N 209.176 1.336 0 50 BDAA in-vitro O=C1CNC[C@@H]2c3cc(Cl)ccc3CCN12 19788432 SJUKXIIPHVWLHX-LLVKDONJSA-N 236.702 1.369 0 50 BDAA in-vitro CCNC(=O)COc1cc(C)cc(C)c1 14397283 FBZSHIDNMASEBE-UHFFFAOYSA-N 207.273 1.818 0 50 BDAA C=CC(=O)N[C@@H](Cn1ccnc1)c1ccccc1 1120461034 HRZAOWSGRURYPA-ZDUSSCGKSA-N 241.294 1.927 0 50 BDAA Cc1cnn(C)c1CN1CCO[C@@H]2CCC[C@@H]21 336357867 OFABGNFSKLSWRI-WCQYABFASA-N 235.331 1.482 0 50 BDAA C[C@H](c1ccccn1)N(C)Cc1cn(C)nn1 336701618 NZUUKMSUOMYOMS-SNVBAGLBSA-N 231.303 1.403 0 50 BDAA O=C(O)[C@@H]1CCCC[C@H]1C(=O)Nc1cccnc1 397918 AFWWQUGLCPAHPY-GHMZBOCLSA-N 248.282 1.911 0 50 BDAA Cc1occc1C(=O)N[C@H](C)[C@@H]1CCCO1 1055653 OWTIFGURJYNEKS-KCJUWKMLSA-N 223.272 1.885 0 50 BDAA Nc1ccc(-c2cc(C(=O)O)[nH]n2)cc1 8419188 XDAMYQIUNAEJEN-UHFFFAOYSA-N 203.201 1.357 0 50 BDAA COC(=O)[C@@H]1CNC[C@H]1c1cccc(F)c1 8699279 DHNONVNQXOJHJT-WDEREUQCSA-N 223.247 1.302 0 50 BDAA Cc1cc(C)n(C[C@@H](C)NC(=O)c2ccco2)n1 8844815 SFQDZIMWUYKNSN-SNVBAGLBSA-N 247.298 1.911 0 50 BDAA CCCN(Cc1cccnc1)C(=O)[C@@H]1CCCN1 55371448 RUADDLCLZASGNB-ZDUSSCGKSA-N 247.342 1.572 0 50 BDAA CC[C@H](C)NC(=O)CN1C[C@H](C)OC[C@H]1C 248170892 RWMMOYDTTZOTLV-AXFHLTTASA-N 228.336 1.010 0 50 BDAA O=C1[C@@H]2[C@@H](C(=O)N1c1nccs1)[C@H]1C=C[C@H]2C1 100237654 YZAZRTPOFWTHDJ-JBDRJPRFSA-N 246.291 1.455 0 50 BDAA CC(C)(C)NC[C@H](O)c1cc(O)cc(O)c1 746 XWTYSIMOBUGWOL-NSHDSACASA-N 225.288 1.519 0 50 BDAA biogenic,fda O=C(O)CSc1cnc2ccccc2n1 156730 ZBWZEFLYRWANSY-UHFFFAOYSA-N 220.253 1.807 0 50 BDAA in-vitro CC(C)(C)OC(=O)NC1(CO)CCC1 34928961 CLRGYDRXIYIAHC-UHFFFAOYSA-N 201.266 1.426 0 50 BDAA Cc1ccc(Cn2cc(CO)nn2)cc1 12336510 QNQUPMPWGKBDNR-UHFFFAOYSA-N 203.245 1.127 0 50 BDAA Cn1cc([C@H](O)C(Cl)(Cl)Cl)cn1 74934402 ZAFWLEBYKKUUBH-YFKPBYRVSA-N 229.494 1.824 0 50 BDAA CC[C@@H](C(=O)O)c1cn2ccccc2n1 34925174 ZEABVCGXNXWYFG-MRVPVSSYSA-N 204.229 1.913 0 50 BDAA CS(=O)(=O)N[C@@H]1C[C@H]1c1ccccc1F 334892497 VYVIYKBHVZDIEX-WCBMZHEXSA-N 229.276 1.231 0 50 BDAA COC(=O)c1nc(Br)ccc1OC 79052078 XCKUBONGWWQNJH-UHFFFAOYSA-N 246.060 1.639 0 50 BDAA CCOC(=O)c1ccc(-n2cccn2)nc1 70163256 GUYRMRNSBBYZAB-UHFFFAOYSA-N 217.228 1.444 0 50 BDAA CCCN(CC(=O)O)C(=O)Cc1cncs1 263414072 JOFOMTKROVLFKS-UHFFFAOYSA-N 242.300 1.009 0 50 BDAA Cc1nc2ccn(C(C)C)c(=O)c2cc1C(=O)O 44921575 HJUVHUFFUCPNLC-UHFFFAOYSA-N 246.266 1.984 0 50 BDAA CN(C)C1(CNc2ncc(F)cn2)CCCC1 135390564 PYAXYFOQXDITGL-UHFFFAOYSA-N 238.310 1.902 0 50 BDAA O=C(O)Cc1cc(O)ncc1C(F)(F)F 238688289 VAYYUSLJCQBXEV-UHFFFAOYSA-N 221.134 1.433 0 50 BDAA CCOCCC(=O)N1CC(C)(C)[C@@](C)(O)C1 91769110 KAABFXFKWRQIHY-LBPRGKRZSA-N 229.320 1.032 0 50 BDAA C[C@H]1C[C@@H](CN)N(C(=O)OC(C)(C)C)C1 95743037 SPAFVSZOQQYHLU-IUCAKERBSA-N 214.309 1.591 0 50 BDAA CC(C)(C)OC(=O)N[C@H]1CCc2[nH]ncc2C1 95627284 PMIXNXQUMXCCIK-VIFPVBQESA-N 237.303 1.792 0 50 BDAA CC(C)=CCN1CCC(CCC(N)=O)CC1 347949792 PGRDIZMTLMEDFA-UHFFFAOYSA-N 224.348 1.930 0 50 BDAA COc1cc(F)ccc1O[C@H]1C[C@H](N)C1 250284846 QQDAZVRXJYFPIG-KYZUINATSA-N 211.236 1.703 0 50 BDAA CCOc1cccc2c1OC[C@@H]([C@H](C)N)C2 675063573 IITOSLYLEAZXOE-ONGXEEELSA-N 221.300 1.984 0 50 BDAA CNC(=O)c1cc2c(o1)C(C)(C)CCNC2=O 1875310217 IXIMJOYXIMYDCG-UHFFFAOYSA-N 236.271 1.050 0 50 BDAA O[C@@H]1Cc2ccccc2[C@@H]1N[C@H]1C[C@@H]2COC[C@@H]21 1775985181 XEHASVSLCJLTAA-NZNQWUEYSA-N 245.322 1.269 0 50 BDAA Cn1nc(Br)nc1N1CCCCC1 49584966 FRIUFJGMYVKXIT-UHFFFAOYSA-N 245.124 1.568 0 50 BDAA in-vitro Cc1nn(C)cc1NC(=O)[C@H]1CCCO[C@@H]1C 188016315 UTGCXRVPWPDJKO-ZJUUUORDSA-N 237.303 1.482 0 50 BDAA COC[C@@H]1CCC[C@@H]1NC(=O)Cc1cccnc1 1074579242 UAPUDXJZELGURX-STQMWFEESA-N 248.326 1.555 0 50 BDAA CCn1cc(CNc2ccccc2CO)nn1 714922987 IPGZGDHBDMZKGY-UHFFFAOYSA-N 232.287 1.402 0 50 BDAA Cc1ccc(C)c(NC(=O)CN2CCOCC2)c1 19774627 SHCXAMXAAZXQRE-UHFFFAOYSA-N 248.326 1.574 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2C[C@H](O)C[C@H]1C2 307444618 UYQWTUFQGNHJIK-BBBLOLIVSA-N 227.304 1.767 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CC[C@H](F)[C@H](O)CC1 110916254 DWZSZZQBLOQTIU-DTWKUNHWSA-N 233.283 1.716 0 50 BDAA in-vitro CCn1c(NCCCO)nc2ccccc21 16319765 XZQRZLSYXRJVPG-UHFFFAOYSA-N 219.288 1.851 0 50 BDAA in-vitro O=C1N[C@@H]2CCC[C@@H]2C(=O)N1Cc1ccco1 1615548962 OJAZVLZODOUPHO-VHSXEESVSA-N 234.255 1.500 0 50 BDAA C1C[C@H]2NCC[C@]2(NCc2noc(C3CC3)n2)C1 1616041083 JXYJUPBNVSOLRU-ZWNOBZJWSA-N 248.330 1.321 0 50 BDAA CCOC(CNCC(OCC)OCC)OCC 1651848 UAQHXLYLALUITG-UHFFFAOYSA-N 249.351 1.374 0 50 BDAA O=C(OCCN1CCOCC1)c1ccccc1 19228640 VUESXCBIGBIIDD-UHFFFAOYSA-N 235.283 1.176 0 50 BDAA O=C(NC[C@H]1CC[C@@H]2CCC[C@@H]21)c1cnc[nH]1 1857700104 MWZWVLMMQRUQQW-AXFHLTTASA-N 233.315 1.966 0 50 BDAA CC(=O)NCCn1ccnc1C1CCCC1 1875249507 XSMZIIJZSMKNQL-UHFFFAOYSA-N 221.304 1.677 0 50 BDAA CC(C)=CC(=O)N1C[C@H](C)[C@@](O)(C(C)C)C1 709993021 SWFWLXUDLLXGIM-AAEUAGOBSA-N 225.332 1.818 0 50 BDAA CC(C)(C)OC(=O)N1CCC(CCN)CC1 4202888 LBQDLHPFISVBRU-UHFFFAOYSA-N 228.336 1.982 0 50 BDAA in-vitro CC[C@@H]1CN(c2nccnc2C)CC[C@]1(C)O 248035792 NEVLEAQNGQVGKQ-YPMHNXCESA-N 235.331 1.772 0 50 BDAA CCN1C(=O)C[C@H](Nc2ccc(C)cc2)C1=O 101128804 JDRQZLBMLCKROF-NSHDSACASA-N 232.283 1.554 0 50 BDAA CN(Cc1ccon1)Cc1ccnn1C 270922992 FQGGRVBBQCHLSD-UHFFFAOYSA-N 206.249 1.040 0 50 BDAA COC1(C(=O)Nc2ccc(C(=O)O)cc2)CCC1 263095156 IFWFSYNNMMFNNI-UHFFFAOYSA-N 249.266 1.892 0 50 BDAA Cc1nnc(=NC[C@H]2CC[C@H](CN)CC2)[nH]c1C 420253107 CVPXSUARJUVYIN-HAQNSBGRSA-N 249.362 1.087 0 50 BDAA CN1C(=O)CCC[C@H]1C(=O)Nc1ccccc1 905031013 ZDJWAVVKYWJPRP-NSHDSACASA-N 232.283 1.636 0 50 BDAA O=C(O)[C@H]1CCCC[C@@H]1C(=O)Nc1cccnc1 397919 AFWWQUGLCPAHPY-QWRGUYRKSA-N 248.282 1.911 0 50 BDAA OCCNC(=S)Nc1cccc(F)c1 2818176 VNLYNEHPEPDVBI-UHFFFAOYSA-N 214.265 1.104 0 50 BDAA CCCNC(=O)COc1ccc(OC)cc1 2828126 OCRUBMUVXCIHMV-UHFFFAOYSA-N 223.272 1.600 0 50 BDAA Cc1cc(C)nc(N2CCC[C@@H]2C(=O)O)n1 4778721 QYEOBTIRZQUURJ-SECBINFHSA-N 221.260 1.147 0 50 BDAA CN(CCO)C12CC3CC(CC(C3)C1)C2 4989900 PBIKYLZCOFBUBV-UHFFFAOYSA-N 209.333 1.879 0 50 BDAA COc1cc2c(cc1C[C@@H](C)N)OCO2 6036800 GPVJAXJRAZVITB-SSDOTTSWSA-N 209.245 1.314 0 50 BDAA in-vitro CCNC(=O)N1CCN(c2ccccc2O)CC1 9379325 SFUNLUNLLGMENW-UHFFFAOYSA-N 249.314 1.244 0 50 BDAA CN(CCN)Cc1ccccc1CN1CCCC1 67908832 MADYODANUZTIEY-UHFFFAOYSA-N 247.386 1.673 0 50 BDAA CONC(=O)C(=O)Nc1cccc2ccccc12 134752584 WBAQPZBJOIAMHC-UHFFFAOYSA-N 244.250 1.456 0 50 BDAA CN[C@H](C)CNC(=O)c1csc(Cl)n1 864095786 BWBZYQCYDHQXTO-RXMQYKEDSA-N 233.724 1.134 0 50 BDAA COC(=O)c1cnc2cc(N)ccc2c1 115943433 BBFIKECDXFYDQT-UHFFFAOYSA-N 202.213 1.604 0 50 BDAA Nc1ccnc(C(=O)NCC2=CCCCC2)c1 67473019 BDEFJVOGVFIHMV-UHFFFAOYSA-N 231.299 1.894 0 50 BDAA COCC(=O)N1C[C@H](C)C(=O)Nc2ccccc21 21793279 IFEUMOVUNDCURW-VIFPVBQESA-N 248.282 1.254 0 50 BDAA c1ccc(-c2nc(CN3CCOCC3)c[nH]2)cc1 20233360 PIIFQOXKCXJSPW-UHFFFAOYSA-N 243.310 1.909 0 50 BDAA CCc1cc(C(=O)NCCc2cn[nH]c2)ccn1 219489780 FAWAJWYATSMLHT-UHFFFAOYSA-N 244.298 1.340 0 50 BDAA O=C(O)[C@H]1NCCc2c1[nH]c1ccccc21 38349 XGCIVVYTCDKDLC-NSHDSACASA-N 216.240 1.439 0 50 BDAA biogenic,in-vitro OC1(c2cccc(Cl)c2)CCNCC1 32919512 PDJGUVHLVCOIFF-UHFFFAOYSA-N 211.692 1.911 0 50 BDAA CC1(S(=O)(=O)N[C@@H]2C[C@@H]3OCCC[C@H]32)CC1 333423867 MLIXEKMMXFXZMT-AEJSXWLSSA-N 245.344 1.026 0 50 BDAA COC(=O)[C@H]1CC[C@H]1NC(=O)OC(C)(C)C 138727617 PJCOLFTZORXKKQ-JGVFFNPUSA-N 229.276 1.463 0 50 BDAA COc1ccc(CN2C(=O)[C@@H](C)[C@H](C)C2=O)cn1 131926668 COYINIVAUPBOBV-IUCAKERBSA-N 248.282 1.231 0 50 BDAA Cn1cccc1-c1noc([C@@H]2CCNC2)n1 221521977 FSECBVMJGXGOAU-MRVPVSSYSA-N 218.260 1.152 0 50 BDAA CCc1cccnc1C(=O)Nc1nc(C)n(C)n1 293715022 OVSBANNBBFTALU-UHFFFAOYSA-N 245.286 1.333 0 50 BDAA O[C@@]1(C(F)(F)F)CCNCC[C@H]1F 261508314 RHNGOAYKQPFGFC-RITPCOANSA-N 201.163 1.001 0 50 BDAA CN1CC[C@H](N2CC3(CC3)c3ccccc32)C1=O 185311020 CZTNCQGTGUIFRM-ZDUSSCGKSA-N 242.322 1.769 0 50 BDAA CC/C=C/CCSCc1nc(N)nc(N)n1 185535970 HFPUOIVQKLCTEX-ONEGZZNKSA-N 239.348 1.626 0 50 BDAA COC(=O)c1cnc(Cl)cc1OC 36719639 CRTSQMSTPZTUDW-UHFFFAOYSA-N 201.609 1.530 0 50 BDAA in-vitro CC(C)(C)OC(=O)NCc1ocnc1CO 958748773 GDTFJELJABFHHT-UHFFFAOYSA-N 228.248 1.192 0 50 BDAA C1C[C@@H]2CN=C(N3C[C@H]4CC[C@H]4C3)N2C1 1776004819 YLMZLWRPNKEQJC-OUAUKWLOSA-N 205.305 1.162 0 50 BDAA Cc1ccc(C(=O)O)c(Br)n1 83255356 CVRDFTFGUOFEJU-UHFFFAOYSA-N 216.034 1.851 0 50 BDAA in-vitro C[C@@H](CCc1cccc(F)c1)NC(=O)C(=O)O 170596115 WFOXWMOXISMPPK-QMMMGPOBSA-N 239.246 1.348 0 50 BDAA CCCOc1nc(C)ccc1C(=O)NC 190326600 FRXNFZNDURUWGB-UHFFFAOYSA-N 208.261 1.538 0 50 BDAA CCCOCC(=O)Nc1c(CC)c(C)nn1C 1704352387 XSVGCAIMDMTGEJ-UHFFFAOYSA-N 239.319 1.656 0 50 BDAA O=C(O)[C@H](c1ccccc1)N1CCOCC1 810221 OZJNQHRPTQSJDF-NSHDSACASA-N 221.256 1.145 0 50 BDAA in-vitro CS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1 3208085 SKWDIXBVQATQSG-UHFFFAOYSA-N 234.660 1.442 0 50 BDAA in-vitro CN(C[C@@H]1CC=CCC1)C(=O)c1cnnn1C 328669284 LXXGSRBEDQOWQI-SNVBAGLBSA-N 234.303 1.243 0 50 BDAA C[C@H]1NC(=S)N(c2ccccc2)C1=O 6030476 XGPFPXALZVOKRI-SSDOTTSWSA-N 206.270 1.296 0 50 BDAA in-vitro COc1ccnc(I)n1 8698527 HJMVIKKKZCNEGZ-UHFFFAOYSA-N 236.012 1.090 0 50 BDAA in-vitro Cc1cc(C[C@@H](C)NC(=O)c2ncoc2C)n[nH]1 161664902 XNHUMNNJAGSNDA-SSDOTTSWSA-N 248.286 1.376 0 50 BDAA CC[C@@H](C(=O)O)c1cn2ccsc2n1 34925172 IQCYJUVULJXNJA-ZCFIWIBFSA-N 210.258 1.974 0 50 BDAA in-vitro CCCN(CCC)CCCN1CCCNCC1 19850278 MIZVQJBPSCHNND-UHFFFAOYSA-N 241.423 1.794 0 50 BDAA NC1(C(=O)O)CC2(CC3(CC(F)(F)C3)C2)C1 1857783159 VNTKRCFZZPHEBW-UHFFFAOYSA-N 231.242 1.758 0 50 BDAA CC1(C)C[C@H](Nc2ccc3nncn3n2)CCO1 297328261 ABPNWBDBIQQHQV-SECBINFHSA-N 247.302 1.494 0 50 BDAA CC[C@@H](NC(=O)c1ccn(C(C)C)n1)[C@H](C)O 331350796 NYFKLPVYFFULOB-VHSXEESVSA-N 239.319 1.353 0 50 BDAA C[C@@H](C(=O)N1CCN(C)CC1)C(C)(F)F 335919749 LKXUGSGFHIRHNX-QMMMGPOBSA-N 220.263 1.052 0 50 BDAA O=C(C1CC1)N1C[C@@H]2CN3CCCC[C@H]3[C@@H]2C1 685939512 CDMKHOYEFYHYDV-XQQFMLRXSA-N 234.343 1.339 0 50 BDAA O=C(c1cc(-c2ccc(O)cc2)[nH]n1)N1CCC1 2325815858 YCKBPRRSYPQPFE-UHFFFAOYSA-N 243.266 1.628 0 50 BDAA CC[C@@H](C)Nc1nc(N(C)C)nc(N(C)C#N)n1 380937 RIZPWJRYXNUXIP-MRVPVSSYSA-N 249.322 1.065 0 50 BDAA COC(=O)c1cc(OC)c(O)c(OC)c1 394334 ZMXJAEGJWHJMGX-UHFFFAOYSA-N 212.201 1.196 0 50 BDAA biogenic,in-vivo COc1nccn2c(C3=CCNCC3)cnc12 2356139543 RJCSTAXNEQGTSO-UHFFFAOYSA-N 230.271 1.115 0 50 BDAA CCOc1cc([C@@H](N)CC(=O)O)ccc1OC 3651470 JTQCVSLHXUMLGF-VIFPVBQESA-N 239.271 1.568 0 50 BDAA CC1(C)COC([C@H]2[C@@H]3[C@@H]4CC(=O)[C@H]4C[C@H]32)OC1 101369909 CCXHNJMOGAKMHQ-AMOVGVPESA-N 236.311 1.857 0 50 BDAA COc1cc(-n2cnnc2)c2ncccc2c1 65396213 ZNUPNDFWUNCONN-UHFFFAOYSA-N 226.239 1.824 0 50 BDAA CN(C)CCNCc1cc2ccccc2n1C 22913553 MVKUBRNRNDTHLE-UHFFFAOYSA-N 231.343 1.830 0 50 BDAA OC[C@@H]1CNC[C@H]1c1c(F)ccc(F)c1F 407947228 MTVKCHCFTPZQBD-NKWVEPMBSA-N 231.217 1.399 0 50 BDAA Cc1noc(N)c1C(=O)Nc1ccc(F)cc1 1075991 NNRCABOYOAKUFB-UHFFFAOYSA-N 235.218 1.957 0 50 BDAA FC(F)c1nnc2ccc(Cl)nn12 1383776 ROMPZOMVJLWOLW-UHFFFAOYSA-N 204.567 1.715 0 50 BDAA in-vitro Cn1c(N)nc2cccc(Br)c21 149788883 FQBUUUIKMZYPJZ-UHFFFAOYSA-N 226.077 1.918 0 50 BDAA Cc1cc(C)nc(NC[C@@H]2CCCOC2)n1 38046314 VWZXLXOPLCIHSC-NSHDSACASA-N 221.304 1.932 0 50 BDAA Cc1cc(C(=O)N2CC(c3ccccn3)C2)[nH]n1 72156386 HSIHVTJSBMCLEQ-UHFFFAOYSA-N 242.282 1.353 0 50 BDAA CC(C)(C)OC(=O)N1[C@H](CCO)COC1(C)C 38540518 ZJICPKTZDLBRQH-SECBINFHSA-N 245.319 1.741 0 50 BDAA CC1=C(C)CN(C[C@@H]2CCNC(=O)CC2)CC1 336260763 YVQOPQKTPAPPPA-ZDUSSCGKSA-N 236.359 1.945 0 50 BDAA C[C@@H](C(N)=O)N1CC[C@@H](c2cccc(F)c2)C1 227142903 HIAJEVGYKSIRLP-GXSJLCMTSA-N 236.290 1.489 0 50 BDAA C[C@H](C(N)=O)N1CC[C@@H](c2cccc(F)c2)C1 227142908 HIAJEVGYKSIRLP-MWLCHTKSSA-N 236.290 1.489 0 50 BDAA C[C@@H]1C[C@@H]1c1noc(CC2CCNCC2)n1 86573262 LBBHKSIASQLRNT-SCZZXKLOSA-N 221.304 1.735 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@H](C(=O)O)[C@@H](F)C1 95616738 VAXFBQGBIHPZCF-YUMQZZPRSA-N 247.266 1.666 0 50 BDAA CO[C@@H](C(=O)N1C[C@H]2C[C@@H]2C1)c1ccccc1 628514741 WXLLXJWIKWEMLE-JHJVBQTASA-N 231.295 1.852 0 50 BDAA C=CC(=O)N1CCN(c2cccc(F)c2)C(=O)C1 863971555 YOFMPKYSCHJPQH-UHFFFAOYSA-N 248.257 1.187 0 50 BDAA C[C@@]1(CNc2nnc3ccccn23)CCCO1 822306789 XVSLMFRBBMTJBT-LBPRGKRZSA-N 232.287 1.710 0 50 BDAA CC(C)c1onc(-c2nccn2C)c1C(=O)O 675058259 ZDXOIFPGKPEZGN-UHFFFAOYSA-N 235.243 1.897 0 50 BDAA CC(=O)N1CC[C@H](CCC(=O)O)[C@H](C)C1 872324761 OATUADANJMRUDQ-SCZZXKLOSA-N 213.277 1.356 0 50 BDAA c1ccc(-c2nc3c(o2)CNCC3)cc1 44137167 ABVUBXVONZYCFA-UHFFFAOYSA-N 200.241 1.987 0 50 BDAA in-vitro C=CC(=O)N[C@@H](C1CCC1)[C@@H]1CCCO1 1338394489 LKBPKXZYZHVRBN-JQWIXIFHSA-N 209.289 1.636 0 50 BDAA CC(C)(C)OC(=O)Nc1cc[nH]c(=O)c1 88388359 VNJZRTVKUGFQOP-UHFFFAOYSA-N 210.233 1.722 0 50 BDAA in-vitro CCOC(CN1CCO[C@H](C)[C@H]1C)OCC 248626195 PONWXVYXUCWJPQ-GHMZBOCLSA-N 231.336 1.495 0 50 BDAA OC[C@@H]1CC[C@H](CO)N1Cc1ccccc1 38363932 KDHJNPHFSBLEMM-BETUJISGSA-N 221.300 1.004 0 50 BDAA in-vitro CON(C)c1ncnc2scc(C)c12 408521199 LIMXZJLXUPMLPX-UHFFFAOYSA-N 209.274 1.997 0 50 BDAA O=C(c1ncc(F)cc1F)N1CCCCO1 277429594 IALXZUUPSBWRTR-UHFFFAOYSA-N 228.198 1.527 0 50 BDAA C/C=C(\C)C(=O)N1CCC[C@@H]([C@@H](C)N)C1 222123781 YSCOJTNVPYCWEG-MJMLHWTPSA-N 210.321 1.538 0 50 BDAA COC1(C)CN(c2nc(CCO)c(C)s2)C1 585092730 LNPGABNEMMBDDV-UHFFFAOYSA-N 242.344 1.211 0 50 BDAA Cc1cnc(C)c(NCC[C@H](O)C(C)C)n1 195563855 NXFKPTIMOKNLMG-NSHDSACASA-N 223.320 1.912 0 50 BDAA CC(C)C(=O)COC(=O)c1cccc2[nH]ncc12 785588638 HHVXIGAEKLPDBV-UHFFFAOYSA-N 246.266 1.945 0 50 BDAA C[C@@H](NC(=O)N1CCCC1)C(C)(F)F 307223408 ZTXKMVLVVQVQKA-SSDOTTSWSA-N 206.236 1.836 0 50 BDAA CCc1[nH]n(-c2ccccc2)c(=O)c1CCN 12404879 WDSJCEOLTRYVMH-UHFFFAOYSA-N 231.299 1.229 0 50 BDAA in-vitro Cc1ccc2c(c1)NC(=O)[C@@H]2CC(=O)O 19093625 KKDSTULRLHTHJN-MRVPVSSYSA-N 205.213 1.505 0 50 BDAA in-vitro CC[C@H]1COCc2nnc(-c3cccnc3)n21 1775977570 HYKNZDWJLGDKFL-JTQLQIEISA-N 230.271 1.821 0 50 BDAA C[C@H]1C[C@H]1C(=O)NCCCn1ccnc1 12384707 DCFMCGAOVXBGHW-VHSXEESVSA-N 207.277 1.045 0 50 BDAA OC[C@@H]1CNCC[C@H]1c1ccc(F)cc1 12647820 IBOPBHBOBJYXTD-JQWIXIFHSA-N 209.264 1.511 0 50 BDAA in-vitro Cc1ccc(-n2c(C)cc(=O)[nH]c2=O)c(C)c1 16578389 BULLQSJOHNGMTJ-UHFFFAOYSA-N 230.267 1.451 0 50 BDAA CN1CCCN(C[C@H]2CC=CCC2)CC1 19634145 VIWKCHMQDWOSKF-ZDUSSCGKSA-N 208.349 1.980 0 50 BDAA COC(=O)[C@@]1(c2ccc(F)cc2)CCNC1 260717376 MRSYHSNIQWVKAR-LBPRGKRZSA-N 223.247 1.230 0 50 BDAA CC(C)n1nccc1C(=O)N=S(C)(C)=O 913642854 BKPGTYZWIKQRNA-UHFFFAOYSA-N 229.305 1.332 0 50 BDAA CC[C@H](C)[C@H](O)CNC(=O)[C@@H]1CCC[C@@H](N)C1 237004931 CGIFXWHBERYBFL-IRCOFANPSA-N 242.363 1.027 0 50 BDAA C[C@H]1C[C@H](O)CN1C(=O)c1ccc(Cl)cc1 335835516 ZZVHJOBEHNITGX-KWQFWETISA-N 239.702 1.935 0 50 BDAA COc1ccccc1C1=NC(=O)CS1 235365 DAUGOFJIUMTHAA-UHFFFAOYSA-N 207.254 1.715 0 50 BDAA COC[C@H](O)CSc1nc2ccccc2o1 245756 CELQNDQHCZDJTD-QMMMGPOBSA-N 239.296 1.927 0 50 BDAA Cc1ccc(C(=O)CS(C)(=O)=O)cc1 565318 YEQSKFZIZAQXOG-UHFFFAOYSA-N 212.270 1.222 0 50 BDAA COC(=O)c1ccc(=O)n(Cc2ccccc2)c1 1396426 XMGPGDWNOKZWRN-UHFFFAOYSA-N 243.262 1.683 0 50 BDAA Cc1nc(N(C)CCc2cn[nH]c2)nc(C)c1C 2356137558 PQAGTSPWFKYAPX-UHFFFAOYSA-N 245.330 1.804 0 50 BDAA CCOC(=O)C(OCC)(OCC)OCC 2565521 JWQIAVCJLYNXLJ-UHFFFAOYSA-N 220.265 1.313 0 50 BDAA NC(=O)C(=O)Nc1cc(Cl)cc(Cl)c1 2835388 OHLHHIUFBNCJCC-UHFFFAOYSA-N 233.054 1.417 0 50 BDAA O=c1c2ccccc2ncn1CN1CCCCC1 6341788 HGTRIUDSPLQUSU-UHFFFAOYSA-N 243.310 1.840 0 50 BDAA CNC(=O)COc1ccc(C)cc1OC 10154877 KVVBDNVTCICIOD-UHFFFAOYSA-N 209.245 1.128 0 50 BDAA CC1=NNC(=O)[C@@H]1c1c[nH]c2ccccc12 100741184 WIUTWYYULFLKTA-NSHDSACASA-N 213.240 1.757 0 50 BDAA c1cc2c(cc1OCCN1CCOCC1)CCC2 20652668 BRKOTLDUUNGCPV-UHFFFAOYSA-N 247.338 1.886 0 50 BDAA Clc1ncnc2c(Br)n[nH]c12 67175662 XPKPUGOHSKBKHT-UHFFFAOYSA-N 233.456 1.769 0 50 BDAA CSCC[C@@H](C)N(C)C[C@@H](O)CSC 230145322 SUZYDANAZUAQSX-NXEZZACHSA-N 237.434 1.784 0 50 BDAA CCOC(=O)[C@@H](C)C(F)(F)C(=O)OCC 409444123 OODFVRPATPLIRE-ZCFIWIBFSA-N 224.203 1.384 0 50 BDAA NC(=O)C(=S)Nc1ccc(C(F)(F)F)cc1 1425292 UCVRVABFSZEJPH-UHFFFAOYSA-N 248.229 1.930 0 50 BDAA Cn1ncc(N[C@H]2CC=CCC2)c(Cl)c1=O 124748904 WDFSSGCIWXFQLL-QMMMGPOBSA-N 239.706 1.954 0 50 BDAA O=C(O)c1nnn(-c2ccccc2Cl)n1 71531845 OEALLFQYQSFVQA-UHFFFAOYSA-N 224.607 1.014 0 50 BDAA C[C@H](OC(=O)c1ccc(C#N)[nH]1)C(F)(F)F 154476420 MPZXDCPRFVBXIT-YFKPBYRVSA-N 232.161 1.994 0 50 BDAA COc1cccc(OC[C@@H]2CNC(=S)O2)c1 71774124 FKYQGYLHWPUBJK-JTQLQIEISA-N 239.296 1.347 0 50 BDAA CN[C@H]1CCN(C[C@@](C)(O)c2ccccc2)C1 129039764 VZKHNXIUHACLMP-UONOGXRCSA-N 234.343 1.188 0 50 BDAA O=C([C@@H]1CCSC1)N1CCC=C(F)C1 335126629 MWBNQLPGHXMPNQ-MRVPVSSYSA-N 215.293 1.825 0 50 BDAA Cc1n[nH]cc1C(=O)N[C@H]1CCC[C@@H](F)C1 335509743 KPAWORJUBQYSTB-BDAKNGLRSA-N 225.267 1.729 0 50 BDAA Cc1cccc(N2CCN(CCCN)C[C@@H]2C)c1 45796277 BEJBDSYKNRUYOV-AWEZNQCLSA-N 247.386 1.854 0 50 BDAA CC(C)(C)[S@](=O)CC(=O)c1ccccn1 44125745 NKLDRRLRYLDDPG-HNNXBMFYSA-N 225.313 1.812 0 50 BDAA CCOC(=O)CN1Cc2ccccc2O[C@@H](C)C1 292432058 NRVPZJBFZMDQIF-NSHDSACASA-N 249.310 1.833 0 50 BDAA CCCc1nc(C(=O)OC)c(Br)[nH]1 238225227 RKMHTLYPLWELNQ-UHFFFAOYSA-N 247.092 1.911 0 50 BDAA CCOC(=O)N1CCC2(CC1)C[C@H](O)CCO2 96032162 JOKSSXNTQRMOQA-SNVBAGLBSA-N 243.303 1.149 0 50 BDAA COC[C@H](Cc1ccccc1)NC(C)=O 142634546 MGPASENXLUIENP-LBPRGKRZSA-N 207.273 1.380 0 50 BDAA C[C@@H]1CN(c2ncccc2F)CC[C@]1(C)O 91645711 QYMCBJDENOMPEH-SKDRFNHKSA-N 224.279 1.818 0 50 BDAA CN1CCC(N)(CC(=O)OC(C)(C)C)CC1 258967517 UIMYICVUEOTVQM-UHFFFAOYSA-N 228.336 1.141 0 50 BDAA CSc1ncc(C(=O)O)c(-c2cn[nH]c2)n1 534650549 OGOHCMWNPUXMJH-UHFFFAOYSA-N 236.256 1.287 0 50 BDAA CCc1n[nH]cc1N1CCC[C@H](C(=O)OC)C1 725263885 UXSUAZHWOQPKJE-VIFPVBQESA-N 237.303 1.362 0 50 BDAA CCOCC(=O)N[C@H]1CC(=O)Nc2ccccc21 584886331 GCOWJDVRPROEIL-NSHDSACASA-N 248.282 1.223 0 50 BDAA CCN1CC[C@H](CN(C)Cc2cnc(C)nc2)C1 670446529 MYRYECGDZWHWNE-CYBMUJFWSA-N 248.374 1.559 0 50 BDAA O=C(O)[C@@H]1Cc2ccccc2O[C@H]1C(F)F 685939318 QYIUGQOEDXBLHI-VXNVDRBHSA-N 228.194 1.956 0 50 BDAA C=CC(=O)N[C@H](c1cccnc1)c1cnn(C)c1 1875368862 SHACAFCRPYNHBM-CYBMUJFWSA-N 242.282 1.207 0 50 BDAA C=CC(=O)N(C)[C@@H](CO)c1ccccc1C 1875368469 SSIZRRRSVCEGEP-LBPRGKRZSA-N 219.284 1.673 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@@]2(C[C@@H]2N)C1 76644079 CWXFYOHHOPHYMT-GZMMTYOYSA-N 212.293 1.345 0 50 BDAA in-vitro CC[C@@H]1Cc2ccccc2CN1C(=O)CO 274438513 RSERQTLOUCWZHH-GFCCVEGCSA-N 219.284 1.342 0 50 BDAA CC(C)(C)OC(=O)N1CCn2nccc2C1 95635248 DVXJIVBUWXAWHA-UHFFFAOYSA-N 223.276 1.634 0 50 BDAA in-vitro O=C1NCCCC[C@H]1n1ccnc1-c1ccco1 1875250361 RXFSVLSPXJJIQG-SNVBAGLBSA-N 245.282 1.984 0 50 BDAA COc1cc(Br)c(OC)nc1OC 147321690 WAPQUZSDSNSMDQ-UHFFFAOYSA-N 248.076 1.870 0 50 BDAA O=C(O)[C@H]1CN(Cc2ccoc2)C[C@@H]1C1CC1 1616102201 AGGABUNPUAEQMV-NEPJUHHUSA-N 235.283 1.822 0 50 BDAA COc1cccc2c1C1(CCNCC1)CO2 1772718298 RQANCJZTQGURDK-UHFFFAOYSA-N 219.284 1.709 0 50 BDAA O=C(O)CCC(=O)Nc1ccc(C(=O)O)cc1 5750374 IOKXKKSBNJCKOY-UHFFFAOYSA-N 237.211 1.188 0 50 BDAA biogenic CNC(=S)NCCSCc1[nH]cnc1C 5424950 FPBPLBWLMYGIQR-UHFFFAOYSA-N 244.389 1.045 0 50 BDAA in-man CC(C)C(=O)Nc1cccc(OCC(=O)O)c1 12381952 VCEDXDQOUHIACV-UHFFFAOYSA-N 237.255 1.745 0 50 BDAA O=C(O)[C@@H]1CC(=O)N(c2ccc(F)cc2F)C1 19258956 CJFSZWJZSGREJQ-ZCFIWIBFSA-N 241.193 1.402 0 50 BDAA O=C1Cc2cccc(Br)c2O1 204864794 SJRUQDKCXIOUEG-UHFFFAOYSA-N 213.030 1.911 0 50 BDAA CNC(=O)c1ccc(C2CCNCC2)cc1 2513002 MDCWPUNPTDQWBD-UHFFFAOYSA-N 218.300 1.513 0 50 BDAA in-vitro NC(=O)c1ccc(C2CCNCC2)cc1 2512965 AQKSOYVHNMUJHZ-UHFFFAOYSA-N 204.273 1.253 0 50 BDAA in-vitro CCCCCCN1C[C@H](C(=O)O)CC1=O 4237846 VHKDTUOUWLJSJT-SECBINFHSA-N 213.277 1.500 0 50 BDAA in-vitro Cc1cc(N)ccc1NC(=O)CN(C)C 8703599 SRHDPFHMZSFGLP-UHFFFAOYSA-N 207.277 1.077 0 50 BDAA in-vitro CCN(CCO)Cc1nc(-c2ccccc2)no1 15067372 QLPQRFPDECWECT-UHFFFAOYSA-N 247.298 1.551 0 50 BDAA CN(C)[C@@H]1C[C@H](NC(=O)c2cccnc2)C1(C)C 585140250 AUVKODFOUVHIKV-NWDGAFQWSA-N 247.342 1.540 0 50 BDAA Cc1ncc(CN2[C@H]3CC[C@H]2c2c[nH]nc2C3)o1 931292371 RGUNMAVOILTZPX-ZANVPECISA-N 244.298 1.968 0 50 BDAA O=C(O)[C@@H]1CC[C@@H](Oc2ccncc2)C1 1857783693 RPRJTOBKOFYZTC-PSASIEDQSA-N 207.229 1.714 0 50 BDAA COC(=O)[C@H]1CCn2c(nnc2C2CCCC2)C1 261070485 RMOJLTCDSUPCRK-JTQLQIEISA-N 249.314 1.671 0 50 BDAA O=C1CC[C@H](C(=O)N2CC[C@@H]3CCCC[C@@H]32)N1 564657707 ANUCTJIIJXAYNU-AXFHLTTASA-N 236.315 1.056 0 50 BDAA CC(C)n1nccc1C(=O)N(C)Cc1ncc[nH]1 331108285 HRNPEPJUBGOKQW-UHFFFAOYSA-N 247.302 1.459 0 50 BDAA C[C@H]1c2c[nH]nc2CC[C@@H]1C(=O)NC1CCC1 906610449 MYJQLHJFEYRKJB-SCZZXKLOSA-N 233.315 1.744 0 50 BDAA CCNS(=O)(=O)c1cc(OC)ccc1OC 141466 CNSXACUDJCTBDH-UHFFFAOYSA-N 245.300 1.002 0 50 BDAA O=S(=O)(c1ccccc1)n1cccn1 185033 ATJIFKKDVQVXKP-UHFFFAOYSA-N 208.242 1.120 0 50 BDAA C[C@H](CC(=O)O)n1nnc2ccccc21 350038 FEKISXNJRGSDHP-SSDOTTSWSA-N 205.217 1.467 0 50 BDAA CC[C@H](CO)NC(=O)NC1CCCCC1 409089 CCQRJKDTMMURQW-SECBINFHSA-N 214.309 1.389 0 50 BDAA COCCCNC(=O)[C@H](C)c1ccccc1 2774459 QMNLELFXTMPOIB-LLVKDONJSA-N 221.300 1.943 0 50 BDAA CSc1nc(SC)c2cn[nH]c2n1 4353477 PSGYPWNZPPVWPM-UHFFFAOYSA-N 212.303 1.797 0 50 BDAA Cc1cc(C(=O)NCc2ccccn2)no1 4757544 FCXGWHBLKMBORH-UHFFFAOYSA-N 217.228 1.308 0 50 BDAA COC(=O)N[C@@H]1CCCC[C@H]1NC(=O)OC 4810800 LGAMISDLBPMRFI-HTQZYQBOSA-N 230.264 1.010 0 50 BDAA CNC(=O)COc1ccccc1Br 6650300 HIEWPLFPHYPXIB-UHFFFAOYSA-N 244.088 1.574 0 50 BDAA COc1ccccc1CNC(=O)c1ccnn1C 6699930 RLUTWJKHTRPAAO-UHFFFAOYSA-N 245.282 1.359 0 50 BDAA CCc1nc(C(=O)Nc2ccnc(OC)c2)co1 344656637 ARKGVBOLWDMIRF-UHFFFAOYSA-N 247.254 1.893 0 50 BDAA Cc1cc(=O)[nH]c(NCc2ccccc2)n1 10013950 FZSLPJLMECZUHA-UHFFFAOYSA-N 215.256 1.690 0 50 BDAA COC(=O)Cc1ncc(Br)cc1F 115677043 NNNSZOJUJGVRTL-UHFFFAOYSA-N 248.051 1.699 0 50 BDAA C[C@H](CO)NCc1nc(C2CCCCC2)no1 65407638 LLWODLOQLZPKSO-SECBINFHSA-N 239.319 1.588 0 50 BDAA Cc1nc(-c2cccc(OC[C@H]3CO3)c2)no1 144849521 WXXPOOKCGWGIHD-NSHDSACASA-N 232.239 1.823 0 50 BDAA CCC[C@@H](NC(=O)C1CNC1)c1ccccc1 67559976 MWVNIELGJUGMIG-CYBMUJFWSA-N 232.327 1.863 0 50 BDAA CCCCNC(=O)NCc1cnn(C)c1C 2764681 OSDHPGDBFFJNIB-UHFFFAOYSA-N 224.308 1.328 0 50 BDAA CC(C)(NCCO)C(=O)NCC1CCCCC1 155243418 WZHLNPVEONDQKG-UHFFFAOYSA-N 242.363 1.043 0 50 BDAA O=C(NCCc1ccccn1)Nc1ncco1 155345014 SZGNHZLEMLKQTC-UHFFFAOYSA-N 232.243 1.434 0 50 BDAA C[C@H](C(=O)N1CCNC[C@@H]1C)c1cccnc1 125970823 VTQYNTNFMPEQNC-QWRGUYRKSA-N 233.315 1.005 0 50 BDAA C[C@H](C(=O)N1CCSCC1)C(C)(F)F 334183411 GHTKTKNVBFLIMA-SSDOTTSWSA-N 223.288 1.853 0 50 BDAA O=S1(=O)CCCN1c1ccc(F)cc1 41228133 PYDNYHJUECDJMQ-UHFFFAOYSA-N 215.249 1.366 0 50 BDAA Cc1ccc(-c2nnn[nH]2)cc1Br 90396077 DDTMWVWPEPRPBC-UHFFFAOYSA-N 239.076 1.938 0 50 BDAA CCOC(=O)[C@@H]1CCN1C(=O)OC(C)(C)C 95093287 IKEVFCBVUFBCBE-QMMMGPOBSA-N 229.276 1.559 0 50 BDAA Cc1nccn1C(=O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O 247944770 HNSBDJBHKVHXOA-UKKRHICBSA-N 246.266 1.355 0 50 BDAA Cc1nn(-c2nc3ccccc3[nH]2)cc1N 263619707 DHXXDHRGTCOSHW-UHFFFAOYSA-N 213.244 1.639 0 50 BDAA O=C(O)[C@@H]1[C@H]2CC[C@@H]3[C@@H](CC[C@H]21)[C@@H]3C(=O)O 828468259 VFVZTBGESJUMCY-AIGBEWNKSA-N 224.256 1.454 0 50 BDAA COCCn1ccnc1CN1CCSCC1 824466483 UAHYWEIWHPEHQP-UHFFFAOYSA-N 241.360 1.078 0 50 BDAA CC(C)=CCN1C[C@H](O)[C@@H](N2CCCCC2)C1 820542323 VTPWUKKQRVQJSL-KBPBESRZSA-N 238.375 1.484 0 50 BDAA O=Cc1cnc(-c2ccc(C(=O)O)s2)cn1 725261139 PIEOREYQIKBKGT-UHFFFAOYSA-N 234.236 1.716 0 50 BDAA O=C(O)/C=C/c1ccnc(N2CCCC2)n1 665887188 OBKKGPNXMYXVOA-ONEGZZNKSA-N 219.244 1.175 0 50 BDAA C=CC(=O)N1C[C@]2(CCCO2)[C@H]1C1CC1 863970437 JZPBGGDAWKVYSZ-VXGBXAGGSA-N 207.273 1.342 0 50 BDAA Cc1ccc2n[nH]cc2c1[C@@H]1NCC[C@@H](C)[C@H]1N 757215158 VCEHOPBFEHPPBR-FZQKWOKYSA-N 244.342 1.869 0 50 BDAA Cc1ccc2n[nH]cc2c1[C@@H]1CCN[C@H](CN)C1 757210050 HTIRUOIHYRTFRP-MNOVXSKESA-N 244.342 1.666 0 50 BDAA C=CC(=O)NC[C@H](C(=O)N(C)C)c1ccccc1 1875375817 JCVUXWLRWXYUTM-LBPRGKRZSA-N 246.310 1.161 0 50 BDAA CCN(CCOC)C(=O)[C@H]1CCCCCN1C 952868638 FPTWCDKWLRVKRC-GFCCVEGCSA-N 242.363 1.356 0 50 BDAA O=C(O)CCN[C@@H]1CCc2cc(F)ccc21 166513924 FIZGJRPMZXGSLU-LLVKDONJSA-N 223.247 1.877 0 50 BDAA CCc1cc(N(C)Cc2noc(C)n2)nc(C)n1 302184225 OWLWIVQZDGHLKE-UHFFFAOYSA-N 247.302 1.675 0 50 BDAA NC1(c2ccc(Br)cc2)CNC1 91691777 TZYHNYTWJPAXNL-UHFFFAOYSA-N 227.105 1.206 0 50 BDAA in-vitro CNCc1nnc2n1CCC[C@H]2C(F)(F)F 409429242 QHAAJNQRBSLPEV-ZCFIWIBFSA-N 234.225 1.437 0 50 BDAA CSc1cc(Br)ncn1 95775943 GJXVKIMKTGWGSP-UHFFFAOYSA-N 205.080 1.961 0 50 BDAA in-vitro CNc1nc(C)cc(N2CC[C@@H](O)[C@H](C)C2)n1 167930550 CUNDFUHBNCXRHP-PSASIEDQSA-N 236.319 1.034 0 50 BDAA O=C(NCCN1Cc2ccccc2C1)N1CCC1 170597921 JXZAQNHOBXJDAO-UHFFFAOYSA-N 245.326 1.418 0 50 BDAA CC(C)(C)CCn1ncn2cccc2c1=O 170608210 AYCKYCUSHQPUNP-UHFFFAOYSA-N 219.288 1.932 0 50 BDAA C[C@H]1CN(C(=O)c2ccoc2)C[C@]1(C)C(=O)O 710205099 RUDLVKDGGAPEAS-UFBFGSQYSA-N 237.255 1.462 0 50 BDAA c1cn(CCCN2CCC[C@]3(CCNC3)C2)cn1 1506421016 DCLLYSBWIDWBLX-CQSZACIVSA-N 248.374 1.349 0 50 BDAA COC(=O)[C@H]1CC(=O)N(c2ccc(F)cc2)C1 323406 YTJWOGDOCWTOTL-QMMMGPOBSA-N 237.230 1.352 0 50 BDAA in-vitro O=C(O)[C@@H]1CC=CC[C@@H]1C(=O)N1CCCC1 4155534 MFFWEFPNGDBSLN-VHSXEESVSA-N 223.272 1.276 0 50 BDAA in-vitro C=CN1CC[C@H](C(=O)c2ccncc2)C1=O 6658286 YQPMWNACGBOFKI-SNVBAGLBSA-N 216.240 1.256 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CCC([C@@H]2C[C@H]2N)CC1 238852473 GFMLQHVAEWRLIF-WDEREUQCSA-N 240.347 1.981 0 50 BDAA CC(=O)c1cnc(NCCc2cn[nH]c2)nc1C 1704314104 WLOJYMRSIVTLEJ-UHFFFAOYSA-N 245.286 1.365 0 50 BDAA N[C@@H]1C[C@@H]2C[C@H](C(=O)NCCC3CC=CC3)C[C@@H]21 1614415128 VDRLGTIDEBMDQP-XDQVBPFNSA-N 248.370 1.832 0 50 BDAA CC1([C@@H]2CCCN(C(=O)c3cc(O)n[nH]3)C2)N=N1 1857532462 TZROVJJTEFIMJH-SSDOTTSWSA-N 249.274 1.150 0 50 BDAA Nc1cccc(-c2cccc3nc(O)[nH]c23)n1 1857722588 ZIMJCUSCVLIPAW-UHFFFAOYSA-N 226.239 1.913 0 50 BDAA O=C(Nc1cccnc1)N[C@H]1CCSC1 266435933 ZDOGKCJAAVHYNV-VIFPVBQESA-N 223.301 1.709 0 50 BDAA C=CC(=O)NC[C@@H]1[C@H]2Cc3ccccc3[C@H]21 390834578 FRAQZHPCBWXYLW-YRGRVCCFSA-N 213.280 1.875 0 50 BDAA C[C@H]1CN([C@H](C)C(=O)O)CCN1c1ccccc1 903708444 VHOJICBCJPCFJV-NWDGAFQWSA-N 248.326 1.670 0 50 BDAA C[C@H](CN1CCC[C@H](C(N)=O)C1)c1ccccc1 4011198 COBNTSYACIFRCW-OCCSQVGLSA-N 246.354 1.987 0 50 BDAA CN(C)Cc1ccc(-c2cncc(N)n2)cc1 2100534743 WZGANOBKLJSQJM-UHFFFAOYSA-N 228.299 1.787 0 50 BDAA Cn1ccc(NC(=S)NCc2cccnc2)n1 6079742 GPFPFAPGXDFEDG-UHFFFAOYSA-N 247.327 1.302 0 50 BDAA O=c1[nH]c(=O)c2c(-c3ccccc3)csc2[nH]1 37906 DXFSHHVXFPZBLA-UHFFFAOYSA-N 244.275 1.945 0 50 BDAA NC(=O)c1cccc2c1-c1ccccc1C2=O 135046 PRROCNFTWSJBTJ-UHFFFAOYSA-N 223.231 1.997 0 50 BDAA N=C(N)NCCn1ccc2ccccc21 216148 OJJUYBBNSWNKMY-UHFFFAOYSA-N 202.261 1.124 0 50 BDAA COC(=O)c1ccc(NC(=O)C(F)(F)F)cc1 283931 MDDVOSSRTNAXHJ-UHFFFAOYSA-N 247.172 1.974 0 50 BDAA Cc1ccc(NC(=O)C(=O)NCC(C)C)cc1 2901815 MNYJPVWWYOXGNU-UHFFFAOYSA-N 234.299 1.706 0 50 BDAA CCn1cc(C(N)=O)c(=O)c2ccccc21 6425942 IGBIYUAKBDNNRJ-UHFFFAOYSA-N 216.240 1.120 0 50 BDAA C=CC(=O)N1CCCOc2ccccc21 227604886 BIVYUWASFZPEQM-UHFFFAOYSA-N 203.241 1.988 0 50 BDAA C[C@H](N[C@@H]1C=C[C@H](CO)C1)c1nccs1 134808749 MGKJXFCYYNNLQJ-LPEHRKFASA-N 224.329 1.731 0 50 BDAA CC(C)Cn1c(S)nnc1C[C@@H](C)O 5833465 HYKJKJHECJKGRH-SSDOTTSWSA-N 215.322 1.146 0 50 BDAA c1c[nH]c(-c2noc(CC3CCOCC3)n2)n1 252522821 BEAUPEQHZOEOID-UHFFFAOYSA-N 234.259 1.429 0 50 BDAA O=C(NCCCn1ccccc1=O)c1ccoc1 60787697 GKIYBCGNAODQNQ-UHFFFAOYSA-N 246.266 1.261 0 50 BDAA CSc1nc(N)nc(N2CCCCC2)n1 76686 YZOGJJYRAKOFKZ-UHFFFAOYSA-N 225.321 1.166 0 50 BDAA in-vitro CC(=O)c1c(O)ccc2ccc(=O)oc12 366861 XWYMACPLPPQCHC-UHFFFAOYSA-N 204.181 1.701 0 50 BDAA biogenic,in-vivo Cc1cc(C(=O)N[C@H](C)[C@@H]2CCCO2)no1 1052187 BNCCAXKTQXOWFR-SCZZXKLOSA-N 224.260 1.280 0 50 BDAA Cc1[nH]cnc1CN1CCC(c2ncon2)CC1 216056301 TWRIJJRAJIQEMK-UHFFFAOYSA-N 247.302 1.481 0 50 BDAA O=C(O)[C@H]1[C@H]2CC[C@@H]([C@H]3CC[C@H]32)[C@H]1C(=O)O 215990449 ZZFBEICUUBPSDB-WBBBMGQGSA-N 224.256 1.454 0 50 BDAA O=[N+]([O-])[C@@]1(Br)CCCOC1 223912548 MFKPTPVRRLPFGP-YFKPBYRVSA-N 210.027 1.165 0 50 BDAA O=C(O)c1cncnc1Oc1ccccc1 44126600 DTKJQDWGSCPDJN-UHFFFAOYSA-N 216.196 1.967 0 50 BDAA COc1cc(OC)nc(-c2c(C)n[nH]c2C)n1 426683952 RQIOYLQICRUTFT-UHFFFAOYSA-N 234.259 1.501 0 50 BDAA C[C@@H]1CCN(C(=O)c2n[nH]c3c2CCC3)[C@@H]1C 267581753 COGCATSZHXEXAS-RKDXNWHRSA-N 233.315 1.769 0 50 BDAA Cc1cc(CNC(=O)[C@@H](C)N2CCCC2)ccn1 244626642 FPRKQTLXCAQSRZ-GFCCVEGCSA-N 247.342 1.491 0 50 BDAA CC(C)NC1CCN(CC2=NOCC2)CC1 952879994 IQBMKOUDISHMFW-UHFFFAOYSA-N 225.336 1.225 0 50 BDAA CC1(C)CC(O)([C@@H](N)C2CC2)CC(C)(C)N1 958527929 IWFQGHICPLGLIX-JTQLQIEISA-N 226.364 1.395 0 50 BDAA Cn1ccnc1CN1CCO[C@H]2CCCC[C@H]21 245285121 VXMYHKUBCFAISB-NEPJUHHUSA-N 235.331 1.564 0 50 BDAA CC(C)[C@@](F)(CNC(=O)OC(C)(C)C)C(=O)O 1772717138 ZLUAJTCQOBUPSO-NSHDSACASA-N 249.282 1.960 0 50 BDAA C[C@H]1NCCC[C@@H]1CNC(=O)OC(C)(C)C 82350171 CVCMTSFXNBEYEM-NXEZZACHSA-N 228.336 1.899 0 50 BDAA in-vitro COC(=O)c1nc(C)ncc1Br 40544369 HWTMDVUGIKBUTQ-UHFFFAOYSA-N 231.049 1.334 0 50 BDAA in-vitro Cn1cncc1Cc1noc(-c2ccoc2)n1 170595447 ROMGAIRCDCOCRB-UHFFFAOYSA-N 230.227 1.654 0 50 BDAA c1ccc(CN2[C@H]3CCNC[C@H]2COC3)cc1 306462593 AGKDDGWGNXQIBS-KBPBESRZSA-N 232.327 1.249 0 50 BDAA CC[C@H](C)OCC(=O)N1CC[C@H](C)[C@@H](OC)C1 221923166 GWPJDTPIELLXPT-SRVKXCTJSA-N 243.347 1.685 0 50 BDAA Cc1nccc(CNC(=O)[C@@H]2CCCO[C@@H]2C)n1 189128177 QBWJSTYYOUSQDO-BXKDBHETSA-N 249.314 1.216 0 50 BDAA Nc1nonc1C(=O)OCc1ccccc1 247955 CNXFYBVWLFZWSL-UHFFFAOYSA-N 219.200 1.009 0 50 BDAA COc1cccc(C(=O)CCN(C)C)c1 1571718 PQEWAERVBUCIQJ-UHFFFAOYSA-N 207.273 1.830 0 50 BDAA in-vitro Nc1cc(C(=O)O)cc(C(F)(F)F)c1 2560307 WBTHOSZMTIPJLR-UHFFFAOYSA-N 205.135 1.986 0 50 BDAA in-vitro NCCc1cc(Cl)c2c(c1)OCCO2 8390474 FNQPWDKQHVPKKP-UHFFFAOYSA-N 213.664 1.612 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1C[C@@H]2[C@@H](CO)CC[C@H]2C1 250589247 JFAKHELXPGAHHG-AXFHLTTASA-N 241.331 1.872 0 50 BDAA O=C1NC(=O)/C(=C\Nc2ccccc2)S1 5572181 CEZWVMCUXRRKRU-SOFGYWHQSA-N 220.253 1.923 0 50 BDAA Cc1cc(C(=O)N2CCC(F)(F)CC2)on1 225440492 BJNLMHMCOLPMPJ-UHFFFAOYSA-N 230.214 1.854 0 50 BDAA Nc1ncc(-c2cccc(C(=O)O)c2)cn1 2563827 QFVFXTMOJRFRPF-UHFFFAOYSA-N 215.212 1.424 0 50 BDAA in-vitro COc1cccc(CN2CCNCC2)c1 19268506 BYWNAISVQHRFEE-UHFFFAOYSA-N 206.289 1.100 0 50 BDAA in-vitro C/C=C/C(=O)N[C@H]1CCCc2c1ccc(=O)n2C 845057461 UFWDMMWUJYKQSN-TZNOJPMFSA-N 246.310 1.455 0 50 BDAA CC1CCN(C(=O)N2CC(CF)C2)CC1 335247610 ZZKZUSSFSCKAPR-UHFFFAOYSA-N 214.284 1.740 0 50 BDAA O=C(OC1CCC1)N1CC[C@H](c2ncc[nH]2)C1 404306846 IMHLEGRTSSUIBZ-VIFPVBQESA-N 235.287 1.888 0 50 BDAA CC(C)C(=O)N1CC[C@H](O)CC12CCC2 622114155 KXBDJDDWQGTZLS-JTQLQIEISA-N 211.305 1.548 0 50 BDAA CCC[C@H](CNc1nccc(NC)n1)N(C)C 534648210 PQRAQSNDCXZBRV-SNVBAGLBSA-N 237.351 1.661 0 50 BDAA O=C(Nc1n[nH]c2c1COCC2)c1ccccc1 1455698869 FRRNILRNWRQAQL-UHFFFAOYSA-N 243.266 1.735 0 50 BDAA CCOc1ccccc1OC[C@@H]1CNCCO1 833 YWPHCCPCQOJSGZ-NSHDSACASA-N 237.299 1.453 0 50 BDAA world Cc1nnc(NC2CCCCC2)n(C)c1=O 77077 HFNAHBYHYHMBJK-UHFFFAOYSA-N 222.292 1.228 0 50 BDAA C[C@H](Nc1ccccc1)N1C(=O)CCC1=O 283451 CHQJPWYISGDXQJ-SECBINFHSA-N 218.256 1.594 0 50 BDAA C[C@H]1CS(=O)(=O)c2ccccc2C1=O 384017 RYBZBWQHLZSAGB-ZETCQYMHSA-N 210.254 1.293 0 50 BDAA Cc1ccccc1OC[C@@H](C)OC(N)=O 1718372 QFQQCSOIKYRSMA-SECBINFHSA-N 209.245 1.858 0 50 BDAA CC[C@@](N)(C(=O)O)c1ccc(C(=O)O)cc1 3995785 AIEFWRHRHFRLFT-NSHDSACASA-N 223.228 1.033 0 50 BDAA in-vitro CC(C)(C)NC(=O)c1ccc(CN)cc1 22145498 DEATYDKMLVKYEK-UHFFFAOYSA-N 206.289 1.674 0 50 BDAA CC(C)c1c(O)nc(SCC(=O)O)nc1O 9008399 LMAAQXIRMQYYOZ-UHFFFAOYSA-N 244.272 1.188 0 50 BDAA COCCNC(=O)[C@H](C)Oc1ccc(F)cc1 50079965 SMPJSUFCOYOWOA-VIFPVBQESA-N 241.262 1.356 0 50 BDAA Cc1ccc(-n2c(COC(C)C)n[nH]c2=O)cc1 65397454 YSKHSDFXOWQHLT-UHFFFAOYSA-N 247.298 1.794 0 50 BDAA CC(C)CCCC(=O)NC[C@H]1CCN(C)C1 67603850 AYMKAVYTEGIADH-GFCCVEGCSA-N 226.364 1.881 0 50 BDAA CC(=O)Cc1c(C)nn(-c2cncc(N)c2)c1C 65506511 ZDNABDUDAYLEQZ-UHFFFAOYSA-N 244.298 1.598 0 50 BDAA CCc1c[nH]c(S[C@H](C)C(=O)OC)n1 129027687 KMHBCBLVWMLASO-ZCFIWIBFSA-N 214.290 1.626 0 50 BDAA Clc1ncc(Cn2cncn2)s1 1402632 NLGUPVACEMQPSI-UHFFFAOYSA-N 200.654 1.436 0 50 BDAA CC[C@@H](CN(C)C)Nc1cc(C)nc2ccnn12 72463454 INCPCYNQGRUPAQ-NSHDSACASA-N 247.346 1.790 0 50 BDAA COc1ccc(Cc2n[nH]c(O)c2CCN)cc1 34792295 XYQDCQGCIZEAJF-UHFFFAOYSA-N 247.298 1.216 0 50 BDAA CCc1nc(CSc2nnc(CC)[nH]2)n[nH]1 130312247 XGMVNQPTYXGRHF-UHFFFAOYSA-N 238.320 1.340 0 50 BDAA CN(CCC(=O)O)c1ccnc(C2CC2)n1 212439053 VOCBVNBFNUIPJZ-UHFFFAOYSA-N 221.260 1.265 0 50 BDAA COc1ccc(Br)nc1C=O 79052070 ATJHFXRPMHJWAT-UHFFFAOYSA-N 216.034 1.665 0 50 BDAA CC[C@H]1CN(Cc2ncc[nH]2)CCN1C(C)C 72171133 DYYJQWGCBWRBFT-LBPRGKRZSA-N 236.363 1.714 0 50 BDAA Brc1ccnc(N2CCOCC2)n1 40448395 AVLAJWPBZJNJDQ-UHFFFAOYSA-N 244.092 1.076 0 50 BDAA CCO[C@H]1C[C@@H]1C(=O)Nc1ccc(C)nc1 178611043 FYELHIRQLRWSFD-QWRGUYRKSA-N 220.272 1.754 0 50 BDAA C[C@@H]1CO[C@H](c2ccccc2)CN1CC(=O)O 265289674 ZDAVURGEUUEMDE-PWSUYJOCSA-N 235.283 1.533 0 50 BDAA Cc1ccc(-c2nc(C(=O)N(C)C)n[nH]2)cc1F 426701782 YDMWRZYMUPJDBP-UHFFFAOYSA-N 248.261 1.621 0 50 BDAA Cc1ccccc1/C=C/C(=O)N1CCN[C@H](C)C1 179179208 RUGQYRJXOLOQBX-SBDDDAINSA-N 244.338 1.829 0 50 BDAA CN(C)CCOc1ccc(F)c(F)c1 231433317 WSMIXUUFZKZBCX-UHFFFAOYSA-N 201.216 1.905 0 50 BDAA O=C(O)Cc1ccn(Cc2ccccc2)n1 238626297 GGRRQTDMAUZGFP-UHFFFAOYSA-N 216.240 1.559 0 50 BDAA O=C(O)c1cc(OC(F)(F)F)ccn1 98213921 FHAYOGOEBFDHHT-UHFFFAOYSA-N 207.107 1.678 0 50 BDAA O=C(O)Cc1cc(C(F)(F)F)cnc1O 238679763 MBJJYXYSNMEHNY-UHFFFAOYSA-N 221.134 1.433 0 50 BDAA O=C(O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)N1CCCC1 239231217 VDQJAWYQRNBTCR-UKKRHICBSA-N 235.283 1.132 0 50 BDAA CC(C)(C)OC(=O)NCc1cc[nH]c(=O)c1 95707229 CHIJXECSLGAEMZ-UHFFFAOYSA-N 224.260 1.400 0 50 BDAA C[C@H]1CC(C(=O)NS(C)(=O)=O)C[C@H](C)C1 182516193 QWXVTMZIBDNDIT-HTQZYQBOSA-N 233.333 1.135 0 50 BDAA CCO[C@H]1COC[C@@H]1Nc1ccc(Cl)cn1 534576678 JBTZCLDTXBDEJD-UWVGGRQHSA-N 242.706 1.951 0 50 BDAA CC(C)C[C@@H](N)[C@@]1(O)CCCSC1 958528743 UBHCQMKYYVTJBB-NXEZZACHSA-N 203.351 1.618 0 50 BDAA Cc1cc(C(=O)Nc2nc3n(n2)CCCC3)on1 1335984158 NAXMAYGFKNMQDF-UHFFFAOYSA-N 247.258 1.163 0 50 BDAA CCCC(=O)N1CC[C@H](c2cc(O)n[nH]2)C1 898207579 NIDNMKGMXWWXOZ-QMMMGPOBSA-N 223.276 1.231 0 50 BDAA COC(=O)c1ccc(C(=O)N(C)C)cc1 38252010 PQPORQNZFWYDOI-UHFFFAOYSA-N 207.229 1.175 0 50 BDAA in-vitro CC(C)(C)CS(=O)(=O)N[C@H]1C[C@H]2CC[C@H]1O2 408430913 ZYJNUUIHCMZSCD-KXUCPTDWSA-N 247.360 1.272 0 50 BDAA CCN(CCO)C(=O)[C@@H]1CCCO[C@H]1C(C)C 408474689 KCRHJAMIFCZXBI-NEPJUHHUSA-N 243.347 1.278 0 50 BDAA Cc1nn(Cc2nccn2C(F)F)c(=O)s1 192462001 LGVCJUZDLJLHLL-UHFFFAOYSA-N 246.242 1.253 0 50 BDAA COc1nc(C)nc(NCC[C@@H](C)O)c1C 195567323 CESGZBXPUZCIBD-SSDOTTSWSA-N 225.292 1.285 0 50 BDAA CCOC(=O)c1cnc(N)nc1C(F)(F)F 81967 OUACXMUEZBQRBJ-UHFFFAOYSA-N 235.165 1.254 0 50 BDAA in-vitro CC(C)(C)OC(=O)N[C@H]1CCC[C@H]1C(=O)O 1081347 BUEPEVBYNBQNED-SFYZADRCSA-N 229.276 1.764 0 50 BDAA in-vitro C=CC(=O)N1CCC[C@H]1c1noc(CC)n1 1616044982 SRIGVNGMOPAOQY-QMMMGPOBSA-N 221.260 1.482 0 50 BDAA C=CC(=O)NCCc1nccc(C2CC2)n1 1875368521 YFOKFPJTOGWQHN-UHFFFAOYSA-N 217.272 1.199 0 50 BDAA N[C@@H]1c2ccccc2CC12CCNCC2 1848351633 ONOKMILZEVKNEA-GFCCVEGCSA-N 202.301 1.612 0 50 BDAA NCC[C@@H]1CN(Cc2ccccc2)CCO1 26472409 ZWNMRNMIZKFLBZ-CYBMUJFWSA-N 220.316 1.236 0 50 BDAA in-vitro CC1(C)NC(=O)N(c2ccccc2)C1=O 33865759 YAEXYISATSGZDB-UHFFFAOYSA-N 204.229 1.521 0 50 BDAA Cc1ccc(C)c(NC(=O)/C=C/C(=O)O)c1 12368514 HKRFJIKIGIFHBL-AATRIKPKSA-N 219.240 1.883 0 50 BDAA Cc1nc(CSCC(=O)O)cs1 4218839 JIKOHTMQEPJNFC-UHFFFAOYSA-N 203.288 1.769 0 50 BDAA in-vitro CCCNC(=O)c1ccc(Br)cn1 15021435 DNTKQEUMMIRYDJ-UHFFFAOYSA-N 243.104 1.984 0 50 BDAA in-vitro N[C@@H](CN1CCOCC1)c1ccccc1 19369241 CLAGARRWBBUZDR-LBPRGKRZSA-N 206.289 1.019 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CCn2ccnc2C1 30678456 WDHIKONIOJKMIK-UHFFFAOYSA-N 223.276 1.634 0 50 BDAA in-vitro O=C(O)C1([C@@H]2CCCCO2)CCOCC1 585138671 CESDUJUNWKCURN-VIFPVBQESA-N 214.261 1.437 0 50 BDAA CC(=O)N[C@@H](C(=O)Nc1ccns1)C(C)C 822140897 MKPIYCSPRWKWGY-SECBINFHSA-N 241.316 1.242 0 50 BDAA CCc1ccc(-c2noc(CCC(N)=O)n2)cc1 1247416570 WBRFRCIOEQAUEY-UHFFFAOYSA-N 245.282 1.717 0 50 BDAA CC[C@H](C(=O)O)N1CCN(C)c2ccccc2C1 262341297 GEXNKSZCISREQX-GFCCVEGCSA-N 248.326 1.802 0 50 BDAA O=C(Nc1cncc(Cl)c1)N1CC[C@@H](O)C1 932117546 VOLRTVREKVXGFW-SECBINFHSA-N 241.678 1.334 0 50 BDAA CC1=CC[C@H]([C@]2(C)CCC(=O)O2)C[C@H]1O 2332925081 UNIPZVVERHJIFN-UMNHJUIQSA-N 210.273 1.799 0 50 BDAA Nn1c(-c2ccccc2)nc2ccccc2c1=O 127356 YKBACEIGOHYXAC-UHFFFAOYSA-N 237.262 1.777 0 50 BDAA CCOC(=O)C[C@@H](N)c1ccc(F)cc1 127728 SIHVBHFOAHJMHU-SNVBAGLBSA-N 211.236 1.779 0 50 BDAA in-vitro COc1cnn(-c2ccccc2)c(=O)c1Cl 132771 RSTBYGMJEKPLBW-UHFFFAOYSA-N 236.658 1.895 0 50 BDAA COc1ccccc1CN1CCC[C@@H](CO)C1 272112 KOCUWMIONUKZSP-GFCCVEGCSA-N 235.327 1.900 0 50 BDAA O=C(CSc1ccccn1)NC1CC1 454723 XFUOAROQHNHMSD-UHFFFAOYSA-N 208.286 1.452 0 50 BDAA OCc1cn(Cc2ccc(Cl)cc2)nn1 12336508 FVPOCGKSCYFCLU-UHFFFAOYSA-N 223.663 1.472 0 50 BDAA CCCCNC(=O)C(=O)Nc1ccccc1 2993458 MRHKKYHZHICHIC-UHFFFAOYSA-N 220.272 1.541 0 50 BDAA CC(C)c1ccccc1-[n+]1cc(=O)o[nH]1 2544838 VBCYRUMYXULLGA-UHFFFAOYSA-O 205.237 1.368 0 50 BDAA COC(=O)CC(=O)c1ccc(OC)c(OC)c1 2575885 KUSJBCBZGGAXBX-UHFFFAOYSA-N 238.239 1.450 0 50 BDAA COC(C)(C)C(=O)CC(=O)C(C)(C)C 3832711 PXJCDOSDACXFTB-UHFFFAOYSA-N 200.278 1.986 0 50 BDAA CCNC(=O)c1cn(CC)c2ccccc2c1=O 23119855 QYPRUOKUSSRNBT-UHFFFAOYSA-N 244.294 1.771 0 50 BDAA OCC1(C[C@@H]2CCCCO2)CCNCC1 67649530 RDWIIWHUGLWQAH-NSHDSACASA-N 213.321 1.308 0 50 BDAA O=C(O)C1(c2ccc3c(c2)OCO3)CC1 20429469 NZZVDTIYQUASAT-UHFFFAOYSA-N 206.197 1.532 0 50 BDAA Cc1n[nH]c(=O)n1-c1ccc(F)cc1F 65394353 YXMWNIYLSVFRAS-UHFFFAOYSA-N 211.171 1.147 0 50 BDAA CCCn1c(-c2ccc(F)cc2)n[nH]c1=O 153728 FHDIQBZLXBPVPV-UHFFFAOYSA-N 221.235 1.788 0 50 BDAA Cc1ccc(C(=O)OCCN(C)C)cc1 472999 RVJZNPYFKRKKDL-UHFFFAOYSA-N 207.273 1.713 0 50 BDAA CCNc1nc(NC(C)C)nc(OC)n1 1635497 PXWUKZGIHQRDHL-UHFFFAOYSA-N 211.269 1.132 0 50 BDAA biogenic,in-vitro Cc1cc(C)n(CC(=O)c2cccc(N)c2)n1 2509208 DUEWUNYSGOOXBJ-UHFFFAOYSA-N 229.283 1.965 0 50 BDAA in-vitro Cc1c(Cl)c(C(=O)NC(C)(C)C)nn1C 2780186 UIPDZBHHUWRQBR-UHFFFAOYSA-N 229.711 1.910 0 50 BDAA C[C@@H]1CCN(C(=O)C2CCCC2)[C@H](C(=O)O)C1 125320967 ADJJTLYSRDRUFJ-KOLCDFICSA-N 239.315 1.888 0 50 BDAA CCO[C@H](C)C(=O)Nc1ccnnc1C 330851503 LRIVIXXZQPUNIU-MRVPVSSYSA-N 209.249 1.149 0 50 BDAA CC(=O)NCc1ccc(-c2c(C)n[nH]c2C)nc1 215020050 KFOQTXWEOSSYES-UHFFFAOYSA-N 244.298 1.725 0 50 BDAA COC(=O)c1ccc(N)c(OC(C)C)c1 37289910 AQIZZMSROAYWPJ-UHFFFAOYSA-N 209.245 1.843 0 50 BDAA NC(=O)c1cncc(-c2ccc(C(=O)O)s2)c1 39518520 OCKMCIQFJKSKFI-UHFFFAOYSA-N 248.263 1.607 0 50 BDAA C[C@@H](N)C(=O)N1CC[C@@H](Cc2ccccc2)[C@H]1C 261850898 OTYMYAQDQPEUAZ-BZPMIXESSA-N 246.354 1.813 0 50 BDAA FC1(F)CC(CN2CCCOCC2)C1 334655004 KVYKXNIJCJKNHP-UHFFFAOYSA-N 205.248 1.754 0 50 BDAA C[C@H](NC(=O)[C@@]1(C)CCOC1)C(C)(F)F 334696010 IMKBHTOPIKSWGT-CBAPKCEASA-N 221.247 1.573 0 50 BDAA Cc1cnccc1N1CCCO[C@H](CF)C1 334722105 BDFRWCLSRPGYBR-LLVKDONJSA-N 224.279 1.955 0 50 BDAA COC(=O)[C@H](c1ccccc1)N1CCCC1 72588809 NVTLFQBLMSATNO-LBPRGKRZSA-N 219.284 1.997 0 50 BDAA O[C@H](Cc1ccccc1)CN1CCCC1 71773112 RHSXYHWOLKLWNJ-CYBMUJFWSA-N 205.301 1.686 0 50 BDAA Cc1cc(C)nc(CNC(=O)[C@@H]2CC2(C)C)n1 426534059 NIKUDVLNOHGKOP-JTQLQIEISA-N 233.315 1.756 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@@H]2NC[C@H]2CC1 90635806 UAPBLNAOCMMCAZ-ZJUUUORDSA-N 226.320 1.605 0 50 BDAA COC1([C@@H](C)NC(=O)C(C)C)CCOCC1 622731112 HEEIKKQFEDGPEJ-SNVBAGLBSA-N 229.320 1.343 0 50 BDAA Cc1cccc2ncn([C@H]3CCCNC3)c(=O)c12 258018750 BMXOTYFOIHDVTC-NSHDSACASA-N 243.310 1.629 0 50 BDAA C[C@H]1C[C@@H](C)CN(C2CC(C(=O)O)C2)C1 725377789 ZPYLLLRLOXMOGH-IXBNRNDTSA-N 211.305 1.828 0 50 BDAA CCc1nc([C@@H](C)n2cncn2)n(C(C)(C)C)n1 823550789 JHLUWMQUYWHGPD-SECBINFHSA-N 248.334 1.796 0 50 BDAA Cc1cc2c[nH]nc2cc1[C@@H]1CC[C@H](CN)CN1 757210018 HCLMNDGTICJDNW-MFKMUULPSA-N 244.342 1.871 0 50 BDAA Cc1ccncc1NC(=O)[C@@H]1C[C@H]1CF 1875331183 TYFFVSFZMUBUOV-DTWKUNHWSA-N 208.236 1.934 0 50 BDAA C=CC(=O)NC1CN(c2ccccc2)C1 1775999774 XYBCBPPQQLNWSB-UHFFFAOYSA-N 202.257 1.177 0 50 BDAA C=CC(=O)NC[C@@](C)(O)c1cccc(F)c1 1776003456 QUYQMIKJAQEXKJ-GFCCVEGCSA-N 223.247 1.335 0 50 BDAA C[C@H]1COC[C@H]1Nc1cncc(-n2cccn2)n1 895906357 XKSVJQVIWIGWHH-VHSXEESVSA-N 245.286 1.109 0 50 BDAA CCOC(=O)c1cnn2ccc(N)cc12 85224226 PEZWWKGGTIYZPN-UHFFFAOYSA-N 205.217 1.093 0 50 BDAA in-vitro CC(C)CS(=O)(=O)N1C[C@@H](C)OC[C@@H]1C 225212369 LZTDPACEXHQUCN-VHSXEESVSA-N 235.349 1.081 0 50 BDAA O=C(N[C@@H]1CCCOC1)c1c(F)cccc1F 170621951 USOHFMNFHHTRFL-MRVPVSSYSA-N 241.237 1.874 0 50 BDAA COc1ccc(N[C@H]2CCN(C)C[C@H]2C)cn1 170604065 HNWIKAZDULCWRD-PWSUYJOCSA-N 235.331 1.842 0 50 BDAA CO[C@@H](COc1ccnnc1)C1CCC1 664066159 HHTHMKWNRVEAKN-NSHDSACASA-N 208.261 1.671 0 50 BDAA COc1nccnc1N(C)Cc1cc(C)on1 1506413735 KHTVPFWWOYTQRR-UHFFFAOYSA-N 234.259 1.418 0 50 BDAA COCC1CN(C(=O)NC[C@@H](C)SC)C1 1263721775 BRCMMZNLYGIKDJ-MRVPVSSYSA-N 232.349 1.026 0 50 BDAA CCn1c(O)nnc1[C@@H]1NCC[C@@H]1C1CC1 1857528374 PAKXGQHLFVXVFL-RKDXNWHRSA-N 222.292 1.064 0 50 BDAA CS[C@@H](C)CCN(CCO)Cc1ncc[nH]1 1704325213 GAZANDOGRYGUST-JTQLQIEISA-N 243.376 1.346 0 50 BDAA Cc1[nH]nc(CNc2ncc(F)cn2)c1C 716445388 FVMUTZQQNMHVFW-UHFFFAOYSA-N 221.239 1.568 0 50 BDAA CC(C)(C)OC(=O)N1CCC2(CC2)[C@H]1C(=O)O 114771781 FNDGXENFODBXTL-MRVPVSSYSA-N 241.287 1.861 0 50 BDAA Cc1cc(C(=O)N2CCCCCC2)no1 4805531 MEOFEGUAHQZLJK-UHFFFAOYSA-N 208.261 1.999 0 50 BDAA CCCCOC[C@H](C)OC[C@@H](C)OC[C@H](C)O 575444930 LORVPHHKJFSORQ-RWMBFGLXSA-N 248.363 1.994 0 50 BDAA Cc1ccc(CC(=O)N2C[C@H](C)N[C@@H](C)C2)cn1 153942199 DJEXRYQOZOIMGU-RYUDHWBXSA-N 247.342 1.141 0 50 BDAA COCCN(C)c1nncc(-c2ccccc2)n1 11874723 NIVRTNFWCIJBNL-UHFFFAOYSA-N 244.298 1.621 0 50 BDAA CCn1nnc(NCc2ccc(Cl)cc2)n1 19796821 PBKRVPZAKLKBPN-UHFFFAOYSA-N 237.694 1.959 0 50 BDAA C[C@H]1[C@H]2C[C@@H]([C@@H](S(=O)(=O)O)C2=O)C1(C)C 169682617 WQESTXBGOYWEQR-VOQBNFLRSA-N 232.301 1.124 0 50 BDAA CCn1nc(-c2nc([C@@H](C)O)nn2CC)cc1C 1857737014 ZWKWQRQUQAPWDG-SECBINFHSA-N 249.318 1.543 0 50 BDAA N=c1ccn(CC(=O)c2cccs2)cc1 368069618 NWWMVGPDWIMJRM-UHFFFAOYSA-N 218.281 1.912 0 50 BDAA CC(C)(C)OC(=O)N1CC(CCN)C1 35270114 XQNQFOKZUQWWDO-UHFFFAOYSA-N 200.282 1.202 0 50 BDAA in-vitro C=CC(=O)Nc1cc(C)cc2nc[nH]c12 2325899012 IYYFVPORUHMCOP-UHFFFAOYSA-N 201.229 1.996 0 50 BDAA CSc1ccc(C(=O)N[C@H](C)CN)o1 261530269 CDDYIJFDICQUQM-ZCFIWIBFSA-N 214.290 1.079 0 50 BDAA CCOC(=O)[C@@]1(O)CCCc2ccc(F)cc21 260896681 HKSODTKPLXWWFL-CYBMUJFWSA-N 238.258 1.913 0 50 BDAA C=CC(=O)N1CCC[C@H]1c1noc(C2CC2)n1 2325884445 WZIHYYUQCLVIJQ-VIFPVBQESA-N 233.271 1.797 0 50 BDAA N[C@H](CC(=O)Nc1ccc(Cl)cc1)C(=O)O 195717 XJABEVDWUJPSPQ-MRVPVSSYSA-N 242.662 1.081 0 50 BDAA CCn1ccnc1[C@@H](O)c1ccccc1OC 237770 WFMGGGPNXVDXCS-LBPRGKRZSA-N 232.283 1.993 0 50 BDAA COc1cccc(CN2CCC[C@H]2CO)c1 759080 ABXNXRUVNACULP-LBPRGKRZSA-N 221.300 1.652 0 50 BDAA CC[C@@H]1COCc2nnc(-c3cnco3)n21 2356144406 WGOZNKGQKOSMQJ-SSDOTTSWSA-N 220.232 1.414 0 50 BDAA Cc1cc(O)c(Br)c(=O)o1 2552106 UXDAQTASWKDWCF-UHFFFAOYSA-N 205.007 1.416 0 50 BDAA NCc1nnc2n1CC[C@H](c1ccccc1)CC2 2356167476 PZBZWGRONMZBJB-GFCCVEGCSA-N 242.326 1.857 0 50 BDAA N[C@H](CCCCCC(=O)O)CCCCC(=O)O 2839272 XYDQDGJOQQAPIM-SNVBAGLBSA-N 245.319 1.994 0 50 BDAA biogenic,in-vitro COc1ccc(C2=NO[C@](C)(C(=O)O)C2)cc1 4512134 JOOJUIXBGNUDBN-LBPRGKRZSA-N 235.239 1.663 0 50 BDAA O=S1CCN(Cc2ccc(F)cc2)CC1 112600587 URKJGFSVVSIDON-UHFFFAOYSA-N 227.304 1.390 0 50 BDAA C[C@@H](N[C@@H]1C=C[C@H](CO)C1)c1nccs1 134808773 MGKJXFCYYNNLQJ-KXUCPTDWSA-N 224.329 1.731 0 50 BDAA Cc1cccc(Cl)c1-n1c(C)n[nH]c1=O 65504749 GEMGMPVXHMDTIP-UHFFFAOYSA-N 223.663 1.831 0 50 BDAA O=CN1CCN(Cc2ccc(Cl)cc2)CC1 19636273 BGMGTJXVGANOBJ-UHFFFAOYSA-N 238.718 1.614 0 50 BDAA CO[C@@H]1C(C)=CC(=O)N1Cc1ccccc1 22170978 QKMSIUYZKZVRBR-CYBMUJFWSA-N 217.268 1.948 0 50 BDAA CCNC(=O)[C@@H](C)OC(=O)Nc1ccccc1 2018543 AMRQXHFXNZFDCH-SECBINFHSA-N 236.271 1.760 0 50 BDAA biogenic Cc1nc(C(=O)N2CCc3[nH]cnc3C2)cs1 65436020 ZXMUPZPKFGSCHI-UHFFFAOYSA-N 248.311 1.373 0 50 BDAA Cc1cc(=O)oc2ccc(C(=O)O)c(O)c12 71774139 GSPKXGDQCQDRFW-UHFFFAOYSA-N 220.180 1.505 0 50 BDAA CC(=O)[C@](C)(O)CN1CCC[C@@](C)(F)C1 336266719 IIJAEIVUBRINEK-GHMZBOCLSA-N 217.284 1.150 0 50 BDAA C[C@H](C(=O)Nc1ncccn1)C(F)(F)F 336476145 BIXONNURPUZICP-RXMQYKEDSA-N 219.166 1.614 0 50 BDAA Fc1cccnc1N1CCO[C@H](C2CC2)C1 336546155 CFXNWVSUCUFGEB-NSHDSACASA-N 222.263 1.836 0 50 BDAA Cc1cccc(/C=C/C(=O)N2CC[C@@H](CN)C2)c1 178584525 ICPIWSLVADDXNP-GJBLVYBDSA-N 244.338 1.815 0 50 BDAA O=C(O)c1ccc(Br)nc1F 95496001 CKSOKCDTRKHTPT-UHFFFAOYSA-N 219.997 1.681 0 50 BDAA C[C@@H]1C[C@@H]1C(=O)N[C@@H]1[C@@H]2CCO[C@H]2C1(C)C 247335977 YELPXXRNEXRRFJ-ZKKRXERASA-N 223.316 1.572 0 50 BDAA Cc1cc(C)c2ncn([C@@H]3CCOC3)c(=O)c2c1 584892325 SCKOQJXOYDIWPA-LLVKDONJSA-N 244.294 1.975 0 50 BDAA NC1(c2cccc(Br)c2)COC1 67802753 ANNHVZNUGWIITD-UHFFFAOYSA-N 228.089 1.633 0 50 BDAA in-vitro Cc1noc(C)c1Cn1c(C(C)C)noc1=O 1875391550 AJZMTPCBDXLQNC-UHFFFAOYSA-N 237.259 1.613 0 50 BDAA C=CC(=O)N1CCC(CN2CCCC2=O)CC1 888102211 PBMYYKWLNAROBB-UHFFFAOYSA-N 236.315 1.033 0 50 BDAA CC(C)(C)OC(=O)c1ccc(NN)nc1 39087149 LGHKHMSCVFCTRZ-UHFFFAOYSA-N 209.249 1.323 0 50 BDAA in-vitro COC(=O)[C@H](NCc1ccc(C)s1)[C@H](C)O 170606975 BAXRJVGDOJHNGY-WCBMZHEXSA-N 243.328 1.069 0 50 BDAA C[C@]1(CO)CCC[C@H]1NC[C@H](O)C(F)(F)F 170612365 IRTSYWORZNLDOB-HRDYMLBCSA-N 241.253 1.050 0 50 BDAA Cc1ccc(O)c(CN(C)C[C@@H]2CCOC2)n1 93839759 PYQPXEPSGMGLFM-NSHDSACASA-N 236.315 1.564 0 50 BDAA Cc1ccc(/C=C/C(=O)NC[C@@H]2CCCO2)o1 106460 UONAMPXZOYHUDY-SYTKJHMZSA-N 235.283 1.896 0 50 BDAA CC(C)[C@@](C)(O)CNC(=O)[C@@H]1O[C@H](C)C[C@@H]1C 407963737 DNWGJRFDEPNWHX-WGBDABJCSA-N 243.347 1.323 0 50 BDAA C[C@@H]1Nc2c(cccc2C(=O)O)NC1=O 164067488 GRLBGBWIVIUUOM-YFKPBYRVSA-N 206.201 1.137 0 50 BDAA in-vitro Fc1cccc([C@H]2NCCc3nc[nH]c32)c1F 12243825 YYQNDNVIMIXJIY-LLVKDONJSA-N 235.237 1.923 0 50 BDAA COC(=O)/C=C/c1ccc2c(c1)OCCO2 12417270 WEXHRXDGTUJEHT-HWKANZROSA-N 220.224 1.644 0 50 BDAA CCOc1cccc(C(=O)N2CCN(C)CC2)c1 16604536 TVPBJNHRJPEYTG-UHFFFAOYSA-N 248.326 1.473 0 50 BDAA COc1ccc2c(O)cc(=O)[nH]c2c1Cl 204675658 PELXDRYSSGUZCO-UHFFFAOYSA-N 225.631 1.896 0 50 BDAA CC(=O)c1ccc(N2CCOCC2)cc1 119313 AKQWEDMTPCAESO-UHFFFAOYSA-N 205.257 1.726 0 50 BDAA in-vitro COCCO[C@@H]1CCN(C(=O)OC(C)(C)C)C1 12359721 PQNQURMQHHTXCH-SNVBAGLBSA-N 245.319 1.659 0 50 BDAA in-vitro O=C(O)Cn1c(C2CC2)nc2ccccc21 15635396 CTCIUZFLHYEPHX-UHFFFAOYSA-N 216.240 1.998 0 50 BDAA in-vitro O=C([C@@H]1C=CCN1)N1CCc2sccc2C1 1857684766 CLOMBHBQSBSDFC-JTQLQIEISA-N 234.324 1.161 0 50 BDAA CCN(C)CCn1cnc2ccccc21 1857726831 DYZIHUSSAVQPMD-UHFFFAOYSA-N 203.289 1.988 0 50 BDAA Cc1n[nH]cc1CN(C)C(=O)C[C@@H]1CCOC1 584895966 SRWNYRLQSJTTGB-JTQLQIEISA-N 237.303 1.103 0 50 BDAA CCCCc1nnc2n1CCN(CC)C2=O 2100473593 JDUQZDBIIANRNX-UHFFFAOYSA-N 222.292 1.096 0 50 BDAA COC(=O)c1cc[n+](C)cc1Br 335008 JIKUJGYDBPGIQB-UHFFFAOYSA-N 231.069 1.060 0 50 BDAA Cn1cnc2nc(-c3ccc(CO)cc3)ncc21 2100556929 VXTGXYNXFRDFPC-UHFFFAOYSA-N 240.266 1.523 0 50 BDAA COC[C@H](C)NC(=O)NC1CCCCC1 388961 RIXRDZWCLBREIA-VIFPVBQESA-N 214.309 1.653 0 50 BDAA CCNC(=O)COc1ccccc1Cl 455207 OEQCTQXXDFPFRD-UHFFFAOYSA-N 213.664 1.855 0 50 BDAA CNC(=O)OCC(Cl)(Cl)Cl 1640246 JSKPZVMPZAQBQB-UHFFFAOYSA-N 206.456 1.713 0 50 BDAA CCNC(=O)Nc1ccccc1C(=O)O 2163653 YIJJNVWLRRNTFR-UHFFFAOYSA-N 208.217 1.526 0 50 BDAA CCOC(=O)[C@@]1(CC(C)=O)CCCC1=O 3121851 KULBPQHZKAFAQU-LLVKDONJSA-N 212.245 1.268 0 50 BDAA CCC(=O)Nc1sc2c(c1C(N)=O)CCC2 4144110 ZYDMQXKCDBWAEH-UHFFFAOYSA-N 238.312 1.684 0 50 BDAA Cc1cccc(CC(=O)NC2=NCCS2)c1 6742191 SZSQOCJMLWNQGA-UHFFFAOYSA-N 234.324 1.757 0 50 BDAA CCOC(=O)[C@@H]1CCCN(C(=O)C(C)(C)C)C1 9892534 YTJFTNWYNSFBPL-SNVBAGLBSA-N 241.331 1.834 0 50 BDAA C[C@H](NCC(C)(C)C(N)=O)c1cccs1 134818053 MBCJRXHKEAZTAM-QMMMGPOBSA-N 226.345 1.910 0 50 BDAA COc1cc(=N)cnn1-c1ccccc1 103285050 VXROHTDSRBRJLN-UHFFFAOYSA-N 201.229 1.360 0 50 BDAA in-man C[C@H]1CNCCN(C(=O)OC(C)(C)C)C1 67175855 KPOYZVQMOOKKQV-VIFPVBQESA-N 214.309 1.463 0 50 BDAA CCc1cc(C(=O)Nc2cc(C)on2)no1 20191966 CPTKAQJYOIBNJD-UHFFFAOYSA-N 221.216 1.786 0 50 BDAA O=C(NCc1ccco1)c1cc(C2CC2)[nH]n1 20119435 LSPSTMOGRRMCSZ-UHFFFAOYSA-N 231.255 1.810 0 50 BDAA C[C@@H](O)CN(C)C(=O)CC1CCSCC1 121925823 NGEIVZAWNNMXIC-SECBINFHSA-N 231.361 1.359 0 50 BDAA CC(C)Oc1ccccc1[C@H](N)CC(=O)O 32919354 AZRVYDVDGLRBJS-SNVBAGLBSA-N 223.272 1.948 0 50 BDAA COc1cc(Br)cc(CO)c1 39075961 PPWBDINRNWYVFZ-UHFFFAOYSA-N 217.062 1.950 0 50 BDAA in-vitro CCC(C)(C)C(=O)N1CCO[C@@H](CF)C1 335477893 CHWDXSKCIFPSRE-VIFPVBQESA-N 217.284 1.620 0 50 BDAA CO[C@H]1COC[C@@H]1Nc1ccc(Cl)cn1 290711756 OLZZBKMZBYZFMF-IUCAKERBSA-N 228.679 1.561 0 50 BDAA CC(C)(C)OC(=O)CCOCCCO 225691353 NFYYXORESKNQKM-UHFFFAOYSA-N 204.266 1.117 0 50 BDAA CC(C)C[C@@H](CO)n1cc(-c2nccn2C)nn1 91746535 GJCZXXLZTQTTIA-JTQLQIEISA-N 249.318 1.258 0 50 BDAA Cc1cc(C(=O)N2CC3(CCOC3)C2)ns1 294488005 QQNFIOWUZIVGGL-UHFFFAOYSA-N 238.312 1.314 0 50 BDAA O=C(NCC1CC1)C1[C@H]2[C@H]3C4CC5[C@H]3[C@H]5[C@H]4[C@H]12 239432958 WZVNWIOAJICPLB-QZUBSBNBSA-N 229.323 1.517 0 50 BDAA COC(=O)Cc1nc2cccc(O)c2s1 238403529 WIEVGRWAGKWBMW-UHFFFAOYSA-N 223.253 1.717 0 50 BDAA C[C@@H]1O[C@@]2(O[C@@H]1C)C(=O)Nc1ccccc12 242538680 JBQMMJYYRVMIPP-IJBDUVHLSA-N 219.240 1.615 0 50 BDAA C=CC(=O)N1CCOCc2ccccc21 863970922 ZHVOMJQDVJSYQK-UHFFFAOYSA-N 203.241 1.736 0 50 BDAA Cc1ccncc1C(=O)N(C)CC1(CO)CCC1 584902231 UMVJAASGZJNFGX-UHFFFAOYSA-N 248.326 1.625 0 50 BDAA O=C(O)c1ccc2c(c1)OC(F)(F)CN2 1875345218 WCFOIBIMFZRRJD-UHFFFAOYSA-N 215.155 1.782 0 50 BDAA Cc1cc(C)nc(CN(C)C(=O)[C@@H]2CCN2)c1 952984588 WWIKNPSBOAHYLU-LBPRGKRZSA-N 233.315 1.019 0 50 BDAA COC(=O)c1n[nH]c(C2CC2)c1Br 44242573 GKNCRSJAAPEFAZ-UHFFFAOYSA-N 245.076 1.836 0 50 BDAA in-vitro Cc1nc(N2CCC(=O)[C@H](C)C2)c2c[nH]nc2n1 1775985757 DTZJSENPBKMLJF-SSDOTTSWSA-N 245.286 1.077 0 50 BDAA CC(C)OCC(=O)N1C[C@H](C)[C@@](O)(C2CC2)C1 1565507642 DOVXMGWZFABOKI-GXFFZTMASA-N 241.331 1.031 0 50 BDAA NC(=O)[C@H](c1ccccc1)N1CCCCC1 58346818 PPRXELUQRNIPDC-LBPRGKRZSA-N 218.300 1.699 0 50 BDAA in-vitro Cc1cnc(CO)cc1Br 39105061 OUOJYBFEYBMKDM-UHFFFAOYSA-N 202.051 1.645 0 50 BDAA in-vitro CC(C)(C)OC(=O)N[C@@H]1C[C@H](O)C1(C)C 168355086 XSSLOTCOOFGGJW-SFYZADRCSA-N 215.293 1.671 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1[C@H]2CC[C@H]1C(=O)C2 100053339 XWIJVOQGKJHEAJ-YUMQZZPRSA-N 211.261 1.727 0 50 BDAA in-vitro Cn1cc(NC(=O)c2ccc(F)cc2)nn1 169802324 OWDMYEDWOWOLCI-UHFFFAOYSA-N 220.207 1.207 0 50 BDAA CC(C)N(CC(N)=O)C(=O)[C@H]1CC12CCCC2 408304861 DYFZUIMXMNHGJI-SNVBAGLBSA-N 238.331 1.289 0 50 BDAA O=C(c1cscn1)N1CCO[C@@H](C(F)F)C1 194102355 XHAIEVCBZOWHGU-SSDOTTSWSA-N 248.254 1.249 0 50 BDAA COC(=O)c1ccc2c(C)c(C(=O)O)[nH]c2c1 200090066 AYNZBBDTXXBQBM-UHFFFAOYSA-N 233.223 1.961 0 50 BDAA O=Cc1cc2cccc3c2n(c1=O)CCC3 154341 FPZDNTSHNYEKBC-UHFFFAOYSA-N 213.236 1.760 0 50 BDAA biogenic,in-vitro CCOC(=O)c1c(C)ncnc1Cl 201813268 QRMLCDFPZGCELR-UHFFFAOYSA-N 200.625 1.615 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1C[C@@H]2C[C@H](O)[C@H]2C1 100334870 UCFRPUSUNQPJRS-CIUDSAMLSA-N 213.277 1.234 0 50 BDAA in-vitro COC(=O)/C=C/c1cc(F)c(C=O)c(F)c1 504478803 GDGULTXZDPTNNZ-NSCUHMNNSA-N 226.178 1.964 0 50 BDAA in-vitro COCCC[C@H]1CCCCN1CC(=O)N(C)C 1529186517 GVENQNCLMFSZQT-GFCCVEGCSA-N 242.363 1.356 0 50 BDAA Cc1nsc(N(C)Cc2cc[nH]n2)n1 608086153 IAAUPIHOIHPQIR-UHFFFAOYSA-N 209.278 1.206 0 50 BDAA C[C@H](O)CCOc1cccc2c1NC(=O)CO2 332686034 JENNTPQUXVCTIH-QMMMGPOBSA-N 237.255 1.167 0 50 BDAA Cc1cnc(CN2CC3CC2(C(=O)O)C3)o1 656759845 IOKLRFCJYOMCJI-UHFFFAOYSA-N 222.244 1.032 0 50 BDAA CC(C)(C)OC(=O)[C@H]1CNCC12CCC2 757184572 MCCVYTDSDBZMQZ-SECBINFHSA-N 211.305 1.718 0 50 BDAA CCOC(=O)[C@]1(Cc2cccnc2)CCCNC1 15020768 TZWRROFYPCCRQC-AWEZNQCLSA-N 248.326 1.557 0 50 BDAA O=S1(=O)C=C[C@@H]2ON=C(c3ccccc3)[C@H]21 16623498 KEHYHECISFPVOO-ONGXEEELSA-N 235.264 1.100 0 50 BDAA Cc1cnc(CNC(=O)[C@H]2CC=CCC2)cn1 1857688548 OWNWINNVWHNMSK-NSHDSACASA-N 231.299 1.758 0 50 BDAA c1cc(CN(C[C@@H]2CCCN2)C2CC2)no1 328607700 WQODWJWSMGPQRF-JTQLQIEISA-N 221.304 1.391 0 50 BDAA CC[C@H](OC)C(=O)NCc1ccc2nc[nH]c2c1 584890723 HYXOLDWRSZIEKE-LBPRGKRZSA-N 247.298 1.604 0 50 BDAA CN1CCC[C@@H](CCN=c2cc[nH]cc2F)C1 584903785 PGYRDOPXIPCBDY-NSHDSACASA-N 237.322 1.786 0 50 BDAA CCOC(=O)[C@@H](C)n1ncc2ccccc2c1=O 2532595 FKAPIHUUTIRCFZ-SECBINFHSA-N 246.266 1.521 0 50 BDAA Cc1cc(-c2ncc3c(ncn3C)n2)ccn1 2100483587 GPACKCLVFJOZFU-UHFFFAOYSA-N 225.255 1.734 0 50 BDAA COC(=O)c1ccc(-n2cccc2)nc1 169342 YWPDUWLRKKEHKQ-UHFFFAOYSA-N 202.213 1.659 0 50 BDAA COC[C@@H](C)NC(=O)c1ccc2c(c1)OCO2 285361 NNTHJFMDDZFYEX-MRVPVSSYSA-N 237.255 1.180 0 50 BDAA CCNc1nc(NC(C)(C)C)nc(OC)n1 350642 BCQMBFHBDZVHKU-UHFFFAOYSA-N 225.296 1.522 0 50 BDAA biogenic,in-vitro COc1ccc([C@H](C)NC=O)c(OC)c1 369568 MKGHDCHGYWMBEB-QMMMGPOBSA-N 209.245 1.511 0 50 BDAA C[C@@H]1CC[C@H](N2CCC(C(N)=O)CC2)C1 757196 UIRHXVCMGIHNGY-KOLCDFICSA-N 210.321 1.372 0 50 BDAA Nc1nc(Cl)nc(-c2ccccc2)n1 1440441 UTSOANOTPZSYJK-UHFFFAOYSA-N 206.636 1.774 0 50 BDAA in-vitro CCOCC(=O)N1C[C@@H](C(=O)O)c2ccccc21 133870567 CVVFGUACLQQCFH-SNVBAGLBSA-N 249.266 1.238 0 50 BDAA COc1cccc(OC)c1OCCNC(C)=O 4727409 YNBUVXJQCDMDFB-UHFFFAOYSA-N 239.271 1.219 0 50 BDAA COc1ccccc1N1CC[C@@H](C(=O)O)C1=O 6407883 QMNGUAWXPGHDJO-MRVPVSSYSA-N 235.239 1.133 0 50 BDAA COC(=O)c1ccccc1N1CCOC1=O 8717024 ACTASUHIUJSWKI-UHFFFAOYSA-N 221.212 1.430 0 50 BDAA Cc1noc(-c2ccc(-c3cc[nH]n3)nc2)n1 67851571 SJMGZLVHIRANAW-UHFFFAOYSA-N 227.227 1.830 0 50 BDAA COc1cccc(-c2noc(CN)n2)c1 20268651 OGFVWFUXCAARRI-UHFFFAOYSA-N 205.217 1.204 0 50 BDAA CC(C)c1nc(CCn2cnnc2)no1 65498220 OYEHLLMZPMNEFR-UHFFFAOYSA-N 207.237 1.027 0 50 BDAA CCCCN[C@@H](O)COc1ccccc1 2900559 OTURUNIUJSKFDD-LBPRGKRZSA-N 209.289 1.774 0 50 BDAA O=S(=O)(c1ccco1)N1CCCCCO1 336588586 AUDJLLHEXDAPDJ-UHFFFAOYSA-N 231.273 1.386 0 50 BDAA CCc1cc(=NC(=O)c2cccnc2)[nH]o1 606888322 GKTCHKRTHJNWJG-UHFFFAOYSA-N 217.228 1.306 0 50 BDAA CCC1=C(CC)C(=O)C2(CCCO2)C1=O 43199065 SHGCMGGECJWRAA-UHFFFAOYSA-N 208.257 1.804 0 50 BDAA c1ccc(Cn2ccnc2[C@@H]2CCCNC2)nc1 96032242 LXRFZDFSKFBKCH-GFCCVEGCSA-N 242.326 1.793 0 50 BDAA COc1ncc(-c2cccc(C(=O)O)c2)cn1 257941940 GKXJZKYBHPMJOA-UHFFFAOYSA-N 230.223 1.850 0 50 BDAA CC1(C)c2[nH]cnc2CCN1C(=O)C(F)(F)F 585152539 YRGDEPDGPSNZNX-UHFFFAOYSA-N 247.220 1.592 0 50 BDAA CCOc1cccc2c1OC[C@@H]([C@@H](C)N)C2 675063569 IITOSLYLEAZXOE-KOLCDFICSA-N 221.300 1.984 0 50 BDAA C=CC(=O)NC[C@@H]1C(F)(F)C12CCOCC2 1875367969 DVHLRSBCRJAZEA-QMMMGPOBSA-N 231.242 1.351 0 50 BDAA CC(C)n1cc(CNc2ccn(C)n2)cn1 165996810 LGVGNIPELLQQSA-UHFFFAOYSA-N 219.292 1.810 0 50 BDAA Cc1nc(C)c(C)c(N(C)CCc2cnc[nH]2)n1 1775987652 OGEZTTQUJNNNKL-UHFFFAOYSA-N 245.330 1.804 0 50 BDAA C=CC(=O)N(C)Cc1nc(-c2ccccc2)n[nH]1 1776005010 XDMDCAWVOAHQIG-UHFFFAOYSA-N 242.282 1.616 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@]2(C[C@@H]2N)C1 76644076 CWXFYOHHOPHYMT-KWQFWETISA-N 212.293 1.345 0 50 BDAA in-vitro Fc1cnc(N2CCC(NC3CC3)CC2)nc1 170052853 OMJLKWDNNKWCPX-UHFFFAOYSA-N 236.294 1.337 0 50 BDAA C[C@@H]1CN(c2ncnc3n[nH]cc23)[C@H](C)[C@H]1C 642317997 DMTUJCBASKMMQJ-HRDYMLBCSA-N 231.303 1.834 0 50 BDAA C[C@@H](O)[C@H]1CCCN1c1ccc2nccnc2n1 585098879 MKAPBBVCPQGATQ-MWLCHTKSSA-N 244.298 1.374 0 50 BDAA CCCC(=O)NC1CCN(CCC)CC1 16580158 JEUIZBXJJSMERY-UHFFFAOYSA-N 212.337 1.777 0 50 BDAA C=CC(=O)N1CCC[C@@H](Cc2noc(C)n2)C1 848979523 XZJNIXLYICJUJK-JTQLQIEISA-N 235.287 1.345 0 50 BDAA Cc1cc(CO)nc(-n2nc(C)cc2C)n1 300962631 VSSYEESCWBPCOH-UHFFFAOYSA-N 218.260 1.080 0 50 BDAA C[C@@H]1CCCC[C@@H]1CN1CC[C@@H](C(N)=O)C1 221801730 WVNLXVGHATYAGL-IJLUTSLNSA-N 224.348 1.620 0 50 BDAA Cc1ccc(N2C[C@H](C(=O)O)CC2=O)c(C)c1 3084365 QFVVRJNKLKAZNY-SNVBAGLBSA-N 233.267 1.741 0 50 BDAA in-vitro O=C(NC1(C(F)F)CC1)c1ccoc1 334437452 IEWDWBVUZCXKMU-UHFFFAOYSA-N 201.172 1.807 0 50 BDAA CC(=O)N(Cc1cccc(F)c1)[C@@H](C)C(=O)O 769668258 CSQNLWNQCKUMSO-QMMMGPOBSA-N 239.246 1.647 0 50 BDAA CN(C(=O)OC(C)(C)C)[C@@H]1CCNC[C@@H]1F 141512976 VGCKWWMMIKCCKU-DTWKUNHWSA-N 232.299 1.553 0 50 BDAA in-vitro C[C@H]1NC(=O)N(CCc2ccccn2)C(=O)[C@@H]1C 1615548907 OATGKPKCMGSCQP-NXEZZACHSA-N 247.298 1.201 0 50 BDAA O=C(O)[C@@H]1CCC[C@@H](c2ccccc2)N1 35630231 XMXVAHHWCXAWGE-QWRGUYRKSA-N 205.257 1.954 0 50 BDAA in-vitro COc1cc(NC(=O)c2nc[nH]n2)cc(OC)c1 5729758 ZBUDDSAQVSCDRP-UHFFFAOYSA-N 248.242 1.074 0 50 BDAA Cc1cc(-c2c(C)noc2C)nc(N)n1 19883756 FXSWBFHGVFYNPB-UHFFFAOYSA-N 204.233 1.639 0 50 BDAA CCC[C@](C)(N)C(=O)Nc1ccc(C)nc1 164849155 RTHMKTLQUWZCSZ-LBPRGKRZSA-N 221.304 1.846 0 50 BDAA COC(C)(C)C[C@@H](C)NCCn1cncn1 167008842 ZMRZVFVQCPCPBR-SNVBAGLBSA-N 226.324 1.071 0 50 BDAA O=C(CCCn1cccc1)Nc1nnc[nH]1 156026830 DZOZZEPFJVNGSU-UHFFFAOYSA-N 219.248 1.025 0 50 BDAA CCN(CC)C(=O)[C@@H](F)C(F)(F)F 4334618 RQUXJBKONYSFAU-RXMQYKEDSA-N 201.163 1.755 0 50 BDAA in-vitro NCC1CC2(C1)CC(O)(C(F)(F)F)C2 1857783184 XCOWZCDNGQSIQC-UHFFFAOYSA-N 209.211 1.429 0 50 BDAA CN1C[C@H](CC(=O)O)CC[C@@H]1C(F)(F)F 1857783074 MZZDBIDQRJHDMG-NKWVEPMBSA-N 225.210 1.734 0 50 BDAA O=C(CO)NC1CC(c2ccccc2)C1 252492883 MWQZUQGRTJZMBR-UHFFFAOYSA-N 205.257 1.041 0 50 BDAA Fc1ccc(-n2cnnc2[C@@H]2CCNC2)cc1 216674889 BZBJFLOMRHIQCR-SECBINFHSA-N 232.262 1.483 0 50 BDAA CC(C)NC(=O)CN(C)CC12COC(C)(C1)C2 952991736 DRMMELQGGWASDA-UHFFFAOYSA-N 240.347 1.012 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@H](O)CC12COC2 953115776 RXGUZTSJQKFMMA-VIFPVBQESA-N 243.303 1.147 0 50 BDAA COCC(=O)Nc1nc2ccccc2s1 4714 XSPDAYGWYRVQBU-UHFFFAOYSA-N 222.269 1.881 0 50 BDAA CC(=O)N1CCN(C(C)=O)C1c1ccccc1 115545 XSJVBDASADQILM-UHFFFAOYSA-N 232.283 1.396 0 50 BDAA COCc1nnc(NC(=O)CC(C)C)s1 249709 OUHQKHQYGKAVHU-UHFFFAOYSA-N 229.305 1.669 0 50 BDAA CCOc1ccc(C(=O)NCCC(=O)O)cc1 492435 DNUOTHWNLNWVKA-UHFFFAOYSA-N 237.255 1.290 0 50 BDAA CCCN1CCC(N[C@H](C)COC)CC1 3683481 NSXIIDDYXDGIDB-LLVKDONJSA-N 214.353 1.485 0 50 BDAA CS(=O)(=O)c1ccc(C(F)(F)F)cn1 4245003 VWFUWFCEAFIJOH-UHFFFAOYSA-N 225.191 1.504 0 50 BDAA Cc1ccc(C)c(Nc2nc(=O)[nH]nc2C)c1 4370211 WADVHXYVDUYWSY-UHFFFAOYSA-N 230.271 1.834 0 50 BDAA c1ccc(OCCCN[C@H]2CCCNC2)cc1 52092149 JYSVEBIGDHILDT-ZDUSSCGKSA-N 234.343 1.797 0 50 BDAA O=C([C@@H]1[C@H]2CCC[C@H]21)N1CC[C@H](N2CCCC2)C1 248339023 IAWZPESIGCAFIE-IGQOVBAYSA-N 248.370 1.729 0 50 BDAA COC(=O)C1=C(C(=O)OC)[C@H]2C=C[C@H]1[C@H]1C=C[C@@H]12 100547955 PPINETRWBOZSGM-XKNYDFJKSA-N 246.262 1.247 0 50 BDAA CC1(NC(=O)[C@H]2CC23CCNCC3)CCC1 228861596 RUKAFFVROXQTGW-SNVBAGLBSA-N 222.332 1.435 0 50 BDAA CO[C@@H]1CN(C(=O)[C@H](C)CSC)CC[C@@H]1C 249211089 SKGMMXADGLRAEQ-HBNTYKKESA-N 245.388 1.869 0 50 BDAA COc1ccc(CN2CC[C@@H](N)C2)cc1 22942120 XCAHYEUISIUALY-LLVKDONJSA-N 206.289 1.228 0 50 BDAA CCOc1ccc(OCC)c(S(N)(=O)=O)c1 170615095 HREMXMQZUGZCJT-UHFFFAOYSA-N 245.300 1.131 0 50 BDAA NCCN1CCC[C@@H](c2ccccc2)C1 22935996 LDLWTHMIKGPNCU-CYBMUJFWSA-N 204.317 1.825 0 50 BDAA CCC/C=C/CN1CCC2(CC1)CNC(=O)C2 65508526 SHDFUHDHFMUEPY-SNAWJCMRSA-N 236.359 1.945 0 50 BDAA O=C(c1ncoc1C1CC1)N1CCOCC12CC2 329152722 BKICXRMQYWBWMX-UHFFFAOYSA-N 248.282 1.557 0 50 BDAA CCCCS(=O)(=O)N[C@@H]1CN(CC)C[C@H]1C 257365982 FAMMSCMQDDMGLN-GHMZBOCLSA-N 248.392 1.046 0 50 BDAA CC(C)(OC(=O)c1ccccc1)C(=O)O 75615689 XGWKCHAQEYLCBD-UHFFFAOYSA-N 208.213 1.707 0 50 BDAA O=C(O)c1cc2ccc(Br)cn2n1 35269956 FQSDTISBBQCEQT-UHFFFAOYSA-N 241.044 1.795 0 50 BDAA O=C(Cn1cccn1)N[C@@H]1CCCC[C@H]1F 335212455 FRJJEHSECSLHGC-NXEZZACHSA-N 225.267 1.280 0 50 BDAA Cc1noc([C@H]2CNC[C@H]2c2ccccc2)n1 328579577 PORBAEOFKOZWTA-RYUDHWBXSA-N 229.283 1.849 0 50 BDAA CCO[C@H](C)C(=O)N(C)Cc1ncc(C)[nH]1 426511951 BSCGMNJGRUEKAW-SECBINFHSA-N 225.292 1.102 0 50 BDAA Cc1nccn1C(=O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O 247944773 HNSBDJBHKVHXOA-XWLWVQCSSA-N 246.266 1.355 0 50 BDAA CNC(=O)CCN1CC(Oc2ccc(C)cc2)C1 244794583 QPLHPRBBEQETLE-UHFFFAOYSA-N 248.326 1.194 0 50 BDAA CCNC(=O)C[C@@H]1CCCCN1CCOC 253416685 UPGWUZFXFNGWBN-NSHDSACASA-N 228.336 1.014 0 50 BDAA CCNS(=O)(=O)c1cccc(F)c1C 266180329 FWAVQAIWEBQYRT-UHFFFAOYSA-N 217.265 1.432 0 50 BDAA O=C1CCC(=O)N(Cc2ccccc2)CC1 66352117 CTOCTUGUWVAJRP-UHFFFAOYSA-N 217.268 1.768 0 50 BDAA in-vitro CN(C)c1nc(Br)cs1 44117715 JQIGVPZFJHWNID-UHFFFAOYSA-N 207.096 1.972 0 50 BDAA in-vitro Cc1cccc([C@H]2CNC[C@@H]2C(=O)O)c1 54965248 UDNDGSKOCKZZPN-MNOVXSKESA-N 205.257 1.383 0 50 BDAA in-vitro C[C@H]1C[C@@H](c2nc(-c3cc[nH]n3)no2)CCO1 1775987907 AWRFUOCCDAQWMX-YUMQZZPRSA-N 234.259 1.742 0 50 BDAA Nc1cc(N2CCOCC2)cc(Cl)n1 165919923 VLYQPOZBBSPQDR-UHFFFAOYSA-N 213.668 1.154 0 50 BDAA in-vitro CCCNCCNC(=O)[C@H]1C[C@@H]1C1CC1 170053063 RSZFGIRZCKWPBF-MNOVXSKESA-N 210.321 1.148 0 50 BDAA O=C(N[C@@H]1CCOC1)N1CCC2(CCC2)C1 170687584 OPSUOWLKDDROCK-SNVBAGLBSA-N 224.304 1.361 0 50 BDAA COc1coc(C(=O)N[C@@H]2CC=CCC2)cc1=O 281273603 NWWOCMFMKOSZFX-SECBINFHSA-N 249.266 1.487 0 50 BDAA COC(=O)c1ccc(CS(C)(=O)=O)cc1 139147 XCKJFFWCTKJUKD-UHFFFAOYSA-N 228.269 1.018 0 50 BDAA in-vitro Nc1cc(Br)cc(O)c1N 221733859 RXBSDOXVGFXJQX-UHFFFAOYSA-N 203.039 1.319 0 50 BDAA CCOC(=O)[C@@H]1CNc2ccccc2O1 2015632 FGYXHLIMQKWPIL-JTQLQIEISA-N 207.229 1.423 0 50 BDAA in-vitro O=C1CCC(=O)N(C[C@@H]2CCCCO2)CC1 12343578 NTCJVQCRBVNEAZ-NSHDSACASA-N 225.288 1.137 0 50 BDAA in-vitro CCCCS(=O)(=O)N1CCCC[C@H]1C(=O)O 12954400 KCQFZEBHMLIOAC-VIFPVBQESA-N 249.332 1.055 0 50 BDAA in-vitro C=CC(=O)Nc1ccc2c(c1)CN(C(C)=O)C2 1120460419 QRZVADHLSUHSIL-UHFFFAOYSA-N 230.267 1.673 0 50 BDAA C=CC(=O)N[C@H]1CCN(c2ncccc2F)C1 848979292 LJNBZPWCAMJALL-VIFPVBQESA-N 235.262 1.102 0 50 BDAA CCc1cc(N2C[C@H](C)[C@@](O)(C3CC3)C2)ncn1 1616103373 KALJLMVKKVFWIC-IINYFYTJSA-N 247.342 1.636 0 50 BDAA NC(=O)c1cc(F)cc(Br)c1 28278284 CFWMRENFPXKUBG-UHFFFAOYSA-N 218.025 1.687 0 50 BDAA in-vitro Cc1nc(NC#N)[nH]c(=O)c1Oc1ccccc1 13477654 YLURIWQDPHYAPS-UHFFFAOYSA-N 242.238 1.764 0 50 BDAA O=C1OCCN1c1ccc2c(c1)OCO2 15083703 WADWFHPQSOZWMB-UHFFFAOYSA-N 207.185 1.372 0 50 BDAA Cc1ccccc1CNCCNC[C@@H](C)O 19370644 RLUFZJLXNCTARB-GFCCVEGCSA-N 222.332 1.055 0 50 BDAA Cc1cc(OCCCC[S@](=O)O)ccc1N 19911640 QGCKAQBMIYMTGO-UHFFFAOYSA-N 243.328 1.958 0 50 BDAA COC(=O)c1cccc2c(C=O)c[nH]c12 236348 JVUPHJBFLSMOGY-UHFFFAOYSA-N 203.197 1.767 0 50 BDAA biogenic,in-vitro C[C@@H]1Cc2ccccc2N1C(=O)[C@H]1C[C@H]1C(=O)O 252423912 CNOZONPJLKRAJD-DVVUODLYSA-N 245.278 1.685 0 50 BDAA CC1=C(c2ccco2)CN(CC(N)=O)CC1 252488206 INIXUYUBUZCQDR-UHFFFAOYSA-N 220.272 1.244 0 50 BDAA CC[C@H](COC)NC(=O)[C@@H]1C[C@H]2C=C[C@H]1C2 253429449 NHOARBMYTCNWAN-NNYUYHANSA-N 223.316 1.740 0 50 BDAA C=CC(=O)N[C@H]1CCO[C@@H](CC(C)C)C1 820437419 GHMSIUPYSQCHPF-QWRGUYRKSA-N 211.305 1.882 0 50 BDAA CN1CCC(N(C)Cc2ccco2)CC1 199380 DWPXXCBLOAGELH-UHFFFAOYSA-N 208.305 1.806 0 50 BDAA C[C@H](C(=O)NCCC(=O)O)c1cccs1 123630755 WVTBRVGOFLRFJM-ZETCQYMHSA-N 227.285 1.443 0 50 BDAA c1cncc([C@H]2OC[C@H](CN3CCCCC3)O2)c1 187182 AJFBYQYWGNVXSV-KBPBESRZSA-N 248.326 1.982 0 50 BDAA CCC1=N[C@H](CO)[C@@H](c2ccccc2)O1 1616009 GZOYBTRDWOUZTG-ZYHUDNBSSA-N 205.257 1.927 0 50 BDAA CCCOC(=O)c1c(N)sc(C(N)=O)c1C 2388771 IOHDSTJMBNLWNP-UHFFFAOYSA-N 242.300 1.304 0 50 BDAA Nc1nnc(-c2cc(-c3ccc(O)cc3)on2)o1 2430352 LEUWZZOBPSLMKP-UHFFFAOYSA-N 244.210 1.679 0 50 BDAA C[C@@H](NC(=O)/C=C\C(=O)O)c1ccccc1 100093467 YBCNEBVTRKGSFM-UFGYOYAJSA-N 219.240 1.505 0 50 BDAA Cc1ccc(C)c2c1NC(=O)C21OCCCO1 7997845 YNJOFCVSBYKEPB-UHFFFAOYSA-N 233.267 1.845 0 50 BDAA CCOC(=O)[C@H](N)Cc1ccc(Cl)cc1 53993658 ASDQNFHVGOPSDD-SNVBAGLBSA-N 227.691 1.773 0 50 BDAA CSc1nc2c(c(=O)[nH]1)CSC2 8469260 FHFMMHGKZZQTNT-UHFFFAOYSA-N 200.288 1.239 0 50 BDAA NCc1cnn(-c2cccc(Cl)c2)c1 11851127 FROXYDQDKDAPOK-UHFFFAOYSA-N 207.664 1.984 0 50 BDAA in-vitro CCOC(=O)[C@H]1NC(=O)C[C@@H]1c1ccccc1 110773 MWCKXXFBEHXSLU-PWSUYJOCSA-N 233.267 1.222 0 50 BDAA biogenic CCOC(=O)CN(CC(C)=O)Cc1ccccc1 34567953 WRMMDSOPPOKDKO-UHFFFAOYSA-N 249.310 1.641 0 50 BDAA CC(C)[C@@H](C(=O)O)n1cc(Br)cn1 38054198 SBWOHMWHMRERJH-ZETCQYMHSA-N 247.092 1.927 0 50 BDAA in-vitro O[C@]12CCCN[C@H]1c1ccccc1CC2 71773145 TUNXXKUKSSFOOH-STQMWFEESA-N 203.285 1.788 0 50 BDAA O=C(NC1C[C@H]2C[C@@H]2C1)c1csc(O)n1 333522728 WIUHLEAPVNUTDN-PHDIDXHHSA-N 224.285 1.377 0 50 BDAA CC1(C)[C@@H](C(=O)Nc2ccccc2O)[C@H]1C(=O)O 34926297 DXAGQZHCBYSYJF-ZJUUUORDSA-N 249.266 1.688 0 50 BDAA CSCCCCNC(=O)[C@H]1CCC[C@H]1N 158408929 WGDKAKVWPOYGSF-VHSXEESVSA-N 230.377 1.373 0 50 BDAA N[C@@H]1C[C@H](NCCn2ccnc2)c2ccccc21 132045178 RXJQXGXXNHKQFH-KGLIPLIRSA-N 242.326 1.618 0 50 BDAA C[C@H](CN(C)c1noc(C(C)(C)C)n1)C(=O)O 263566890 XAAUKHNRVRSBLY-SSDOTTSWSA-N 241.291 1.524 0 50 BDAA CC1(C)CNC[C@@H](NC(=O)OC(C)(C)C)C1 138176292 QUTRKKUYVZIMQK-VIFPVBQESA-N 228.336 1.899 0 50 BDAA O=c1[nH]cc2ccc(Br)cn12 220182254 IKBHPRFRJNHTMK-UHFFFAOYSA-N 213.034 1.390 0 50 BDAA CCc1ncc(C(=O)N(CC)CCOC)cn1 95365294 YSOGOZQURXOASF-UHFFFAOYSA-N 237.303 1.148 0 50 BDAA CC(C)(C)ON(C=O)[C@H]1CC[C@@H](C(=O)O)C1 91675727 MWVACPFYLGYKIY-BDAKNGLRSA-N 229.276 1.428 0 50 BDAA Cc1cc(C)c(C(=O)NC2CCNCC2)o1 262522235 XRNAJEGDASOZSC-UHFFFAOYSA-N 222.288 1.378 0 50 BDAA CC(C)(C)OC(=O)Cn1cccc1C=O 299805652 ZNGJPZUUYBDTQI-UHFFFAOYSA-N 209.245 1.642 0 50 BDAA CNc1cc(Cl)c(C(=O)O)cc1[N+](=O)[O-] 148974522 ZOJFCHBGOCAPDQ-UHFFFAOYSA-N 230.607 1.988 0 50 BDAA C[C@@H]1SCC[C@@]1(O)[C@@H](N)C(C)(C)C 958527988 KZGMCXVPYMRNCI-NRPADANISA-N 203.351 1.616 0 50 BDAA O=c1nc(-c2ccco2)[nH]c2c1CSCC2 1776004576 UJTJHJNUIIEVGG-UHFFFAOYSA-N 234.280 1.819 0 50 BDAA Cc1ccc2ncn([C@H]3CC[C@H](N)C3)c(=O)c2c1 1565531147 NQTVVMMZUIMGCE-QWRGUYRKSA-N 243.310 1.757 0 50 BDAA O=C(O)c1cc(-c2ccc3c(c2)CCO3)[nH]n1 76054839 GYFIJYCMAQEVEK-UHFFFAOYSA-N 230.223 1.710 0 50 BDAA in-vitro O=C(O)[C@H]1NCCc2cc(Cl)ccc21 86014503 CRFVGSIDJSTEOE-VIFPVBQESA-N 211.648 1.611 0 50 BDAA in-vitro CN[C@@H]1CCN(Cc2cnc(C)s2)C[C@@H]1C 219858898 IKRARZMUTGSISN-JOYOIKCWSA-N 239.388 1.881 0 50 BDAA C[C@@H]1CCCN(c2ccc(C(=O)O)nn2)CC1 110815757 WXNQYOASJHXWJO-SECBINFHSA-N 235.287 1.801 0 50 BDAA OCC1(CN[C@H]2CCCOC2)CCCC1 168585090 FDFCAXZXMVPNCN-NSHDSACASA-N 213.321 1.308 0 50 BDAA Cc1ccc(N(C)C[C@H]2CCCN(C)C2)nn1 584906751 DXLJRTHIZWWCBU-LBPRGKRZSA-N 234.347 1.563 0 50 BDAA O=C1CCN(c2ncnc3[nH]ccc23)CC1 278322898 HYDMEGAQBFXAOP-UHFFFAOYSA-N 216.244 1.127 0 50 BDAA CCC(=O)[C@@H]1CCCCN1S(=O)(=O)C1CC1 170598985 WYLMHIDJGYPBKZ-JTQLQIEISA-N 245.344 1.312 0 50 BDAA CO[C@@H](CNC(=O)C1=CCCCO1)C(C)C 170647809 AZJOEYVRUDGSLB-NSHDSACASA-N 227.304 1.468 0 50 BDAA Oc1ccc(F)c(CN2CCOCC2)c1F 281131612 YKZHVYHXQQBHJY-UHFFFAOYSA-N 229.226 1.503 0 50 BDAA Cc1cnccc1CN(C)C(=O)c1cn[nH]c1 1506400631 BKGYETUQJFZSEO-UHFFFAOYSA-N 230.271 1.385 0 50 BDAA CC[C@@H](C)NS(=O)(=O)c1ccc(N)cc1 874833 MHZQWYQBRRHREA-MRVPVSSYSA-N 228.317 1.346 0 50 BDAA in-vitro COC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)C1 1436156 LIWFYAVKYUQMRE-MRVPVSSYSA-N 229.276 1.416 0 50 BDAA in-vitro Nc1ncc2c(Br)c[nH]c2n1 108328524 TUJHMVADVRQFKX-UHFFFAOYSA-N 213.038 1.303 0 50 BDAA in-vitro Cc1ccc(O)c(C(=O)N[C@]2(C)CCCOC2)c1 221709142 LLPDKLDGJRHVBR-CQSZACIVSA-N 249.310 2.000 0 50 BDAA CC(=O)NCCCc1nc2ccccc2[nH]1 1866798 CZDZBPPGPIZFFJ-UHFFFAOYSA-N 217.272 1.632 0 50 BDAA in-vitro Cc1nccc(NCc2n[nH]c(C)c2C)n1 716449117 YNMNUWBYCJOWGQ-UHFFFAOYSA-N 217.276 1.737 0 50 BDAA CC(C)(C)OC(=O)NC[C@H]1CCCNC1 4202260 KHPQHXGYYXYTDN-VIFPVBQESA-N 214.309 1.511 0 50 BDAA in-vitro CC1(C)C[C@H](NC2(CO)CCC2)CCO1 634681991 DUIMZPWKAWUXBF-SNVBAGLBSA-N 213.321 1.449 0 50 BDAA COCCC(=O)N1CCC[C@H]1c1ncc[nH]1 332395396 SPIUVTCLEASZIR-VIFPVBQESA-N 223.276 1.110 0 50 BDAA Cc1c(N[C@H]2CCNC2=O)ccc(F)c1F 334888691 BROAGANTPKPERC-VIFPVBQESA-N 226.226 1.574 0 50 BDAA Cc1nc(=O)[nH]c(C)c1Br 25492232 YIOKKPFNMLYMET-UHFFFAOYSA-N 203.039 1.149 0 50 BDAA in-vitro CCOC(=O)C1(C)CC(OC)(OC)C1 1772575808 BAGRSSLMFIBWMI-UHFFFAOYSA-N 202.250 1.339 0 50 BDAA N=C(N)COc1ccc(Br)cc1 16650072 MBPGHKNUEBQRJP-UHFFFAOYSA-N 229.077 1.764 0 50 BDAA Cc1ccccc1C[C@@H]1SC(N)=NC1=O 18209154 MVYNQLNXBSDENN-VIFPVBQESA-N 220.297 1.494 0 50 BDAA CC(=O)Oc1cccc(/C=C2/N=C(C)OC2=O)c1 1601466 GCJMLLDOGOSRFL-KPKJPENVSA-N 245.234 1.928 0 50 BDAA C[C@H](NC(=O)c1ccncc1)[C@@H]1CCCO1 4805792 SGNRFJFPYSQANW-ONGXEEELSA-N 220.272 1.379 0 50 BDAA COc1ccc([C@H]2CCN([C@@H](C)C(=O)O)C2)cc1 237277693 XGVIDAORJAZYSY-JQWIXIFHSA-N 249.310 1.958 0 50 BDAA COCc1nc(-c2cncc(F)c2)nn1C 2100543181 OGXRYHKWQTZPCF-UHFFFAOYSA-N 222.223 1.163 0 50 BDAA OCc1nccc(OC(F)F)c1Cl 306930194 BVPNDVMZPMGMGL-UHFFFAOYSA-N 209.579 1.829 0 50 BDAA C=CS(=O)(=O)c1ccc(OC)c(N)c1 61506 BWIRDXIWTVUOFO-UHFFFAOYSA-N 213.258 1.195 0 50 BDAA CC(=O)N1CCc2ccccc2[C@@H]1CC(=O)O 64906 QZBDYCNMWXWQNV-LBPRGKRZSA-N 233.267 1.607 0 50 BDAA biogenic O=C1c2ccccc2C(=O)N1[C@@H]1CCC[C@@H](O)C1 401656 FBLDVWHNOYBREN-NXEZZACHSA-N 245.278 1.586 0 50 BDAA O=C(NC1CCCC1)[C@H]1CCCC[C@H]1C(=O)O 461596 PRMUOGGTHSUYAC-WDEREUQCSA-N 239.315 1.936 0 50 BDAA COc1ccc([C@H]2C=C(C(=O)O)NC(=O)N2)cc1 1396133 ADWNJWMAZQJMIE-SECBINFHSA-N 248.238 1.018 0 50 BDAA CN(C)CCCOC(=O)COc1ccccc1 2818354 FSZLJXFLFKTSJB-UHFFFAOYSA-N 237.299 1.560 0 50 BDAA CN(C)C(=O)[C@@H]1CC[C@]2(C)C(=O)OC[C@@]12C 4228071 AHVKXLPTERWKFB-AXTRIDKLSA-N 225.288 1.054 0 50 BDAA O=C1NCCCC[C@@H]1NC1CCCCCC1 6158120 UZWNXMOVIQFGLT-LBPRGKRZSA-N 224.348 1.968 0 50 BDAA CCCn1c(C)nnc1SCC(=O)OC 6700246 GGMVMDOVXUMOHM-UHFFFAOYSA-N 229.305 1.262 0 50 BDAA COCCn1cc(CC(=O)O)c2ccccc21 20074441 XCJPEBHDWADFHD-UHFFFAOYSA-N 233.267 1.915 0 50 BDAA biogenic CCc1c(C(=O)O)nnn1-c1cc(C)ccc1F 37312366 GDQNUEQGZFFQHH-UHFFFAOYSA-N 249.245 1.975 0 50 BDAA in-vitro O=C(O)CCCn1cnc2ccccc21 874663 UZPPPCKAOWOOBS-UHFFFAOYSA-N 204.229 1.901 0 50 BDAA in-vitro NC(=O)c1ccn(COc2ccccc2F)n1 2786324 RHYDTWHVKAVGGA-UHFFFAOYSA-N 235.218 1.158 0 50 BDAA N=C1NC(=O)/C(=C\c2ccc(C=O)cc2)S1 4087943 WFARYPQPRBQJFA-WEVVVXLNSA-N 232.264 1.638 0 50 BDAA CCNC(=O)[C@H](C)NC1Cc2ccccc2C1 36795344 OEXBBQPWZUQSBY-JTQLQIEISA-N 232.327 1.268 0 50 BDAA CC(C)n1cc(CN2C[C@@H]3CCN(C)[C@@H]3C2)cn1 215543450 NMKUDYIXAATGHG-UONOGXRCSA-N 248.374 1.600 0 50 BDAA Cc1cccnc1C[C@@H](C)NC(=O)c1cnco1 219518733 QLMSBDYJXPWBQJ-SNVBAGLBSA-N 245.282 1.739 0 50 BDAA CC(C)[C@@]1(C)C[C@H]1N=c1nc2[nH][nH]cc-2c(O)n1 334120103 KOXQQOCQJPCCQT-PRHODGIISA-N 247.302 1.279 0 50 BDAA Cn1cccc1C(=O)N[C@H]1CC[C@H](F)C1 334280882 RWFGMQZKBOTEMM-IUCAKERBSA-N 210.252 1.646 0 50 BDAA N[C@H]1CCC[C@@H](C(=O)N2CCC(F)CC2)C1 534661910 CAHFPVZUBZXBQW-KOLCDFICSA-N 228.311 1.464 0 50 BDAA Cn1cnc2cnc(-c3ccc(O)cc3)nc21 1241060240 ZGKQOTJBFBLDGC-UHFFFAOYSA-N 226.239 1.736 0 50 BDAA CCS(=O)(=O)N1C[C@H](C)CCC[C@H]1C 245289968 GJZMUTRFHAZJSI-NXEZZACHSA-N 219.350 1.847 0 50 BDAA COCC1(CNC(=O)[C@H](O)CC(C)C)CCC1 584888768 IVLZKANYWRWRTF-LLVKDONJSA-N 243.347 1.326 0 50 BDAA CC1(C)[C@H]2CC=C(CCNC(=O)CCO)[C@@H]1C2 584887328 JKJKBIXKOMXQMQ-RYUDHWBXSA-N 237.343 1.868 0 50 BDAA C(CC1COC1)Sc1nnnn1C1CC1 1875273884 BICOAINFZFNPRJ-UHFFFAOYSA-N 226.305 1.137 0 50 BDAA O=c1onc(-c2ccccc2Cl)n1CCO 1875391707 WEUJAMSZUXMBMC-UHFFFAOYSA-N 240.646 1.149 0 50 BDAA CC/C=C(\C)C(=O)N1CCC[C@H]1CNC 269200116 VAJJIVLAFMLAOW-RUYJGKKWSA-N 210.321 1.553 0 50 BDAA CCC(=O)N=[S@]1(=O)CCNc2ccccc21 1775989307 KABYDWBYELRXGA-INIZCTEOSA-N 238.312 1.876 0 50 BDAA C=CC(=O)N1CC(C(=O)c2ccc(F)cc2)C1 1776003489 SLYMKGNNDSZOET-UHFFFAOYSA-N 233.242 1.653 0 50 BDAA CN1CCC[C@H]1COC(=O)c1ccccc1 39203857 PXVQMUATEFMGFD-LBPRGKRZSA-N 219.284 1.938 0 50 BDAA COc1ccc2ncc(O)c(C(=O)O)c2c1 84122394 UGVQHOLUIMHXHF-UHFFFAOYSA-N 219.196 1.647 0 50 BDAA in-vitro CC(C)n1cc(-c2cn([C@@H]3CCOC3)nn2)cn1 630595170 AMQYCBVTNBJESO-LLVKDONJSA-N 247.302 1.684 0 50 BDAA CC(C)n1ccc(CSc2cnn[nH]2)n1 170661337 YFUGIXDUNCHRPR-UHFFFAOYSA-N 223.305 1.874 0 50 BDAA C1CCC(Cc2nnc3n2CCOC3)C1 563432434 OHSUBLMIRYHQMM-UHFFFAOYSA-N 207.277 1.541 0 50 BDAA C[C@H](C(=O)O)[C@H](C)C(=O)NCC(C)(C)C1CC1 725263319 JFVMJLXMNIEOLE-IUCAKERBSA-N 241.331 1.896 0 50 BDAA Cc1[nH]nc(O)c1CC(=O)N[C@H]1C=CCCC1 1857690321 GSAQPAZDKBRTHS-VIFPVBQESA-N 235.287 1.191 0 50 BDAA Cn1cc(Cn2ccnc2-c2cnsc2)cn1 1875250678 WMYLFWAKKKYIJB-UHFFFAOYSA-N 245.311 1.788 0 50 BDAA O=C(O)c1ccc(C(=O)O)c(Br)c1 56405 QPBGNSFASPVGTP-UHFFFAOYSA-N 245.028 1.846 0 50 BDAA in-vitro CC(C)(C)OC(=O)N[C@H]1CCC2(CNC2)C1 306145425 FAWHTXUMVSKNOY-VIFPVBQESA-N 226.320 1.653 0 50 BDAA in-vitro CC(=O)N[C@H]1CCN(c2ccnc(C)c2)C1 335566137 CXYZIDBWUIUSJX-NSHDSACASA-N 219.288 1.105 0 50 BDAA O=C(O)[C@]1(c2ccccc2)CCCCN1 12376045 ROLZGXIJZZQJSA-GFCCVEGCSA-N 205.257 1.740 0 50 BDAA in-vitro CCCN(CCC)C(=O)c1cc2ncccn2n1 241126071 JJFKKQIALMXJPL-UHFFFAOYSA-N 246.314 1.992 0 50 BDAA COc1cc(C)nc(Nc2cnn(C)c2)n1 162412671 NULBQIRSNOSYLX-UHFFFAOYSA-N 219.248 1.271 0 50 BDAA CC[C@@]12C[C@@H]1CN(C(=O)CCCc1cn[nH]c1)C2 1772816077 GUGGGTHCCQSTKF-OCCSQVGLSA-N 247.342 1.991 0 50 BDAA CCOc1ccccc1NC(=O)[C@@H]1CCC(=O)N1 12404699 AJNCMTXSDFIPBY-JTQLQIEISA-N 248.282 1.302 0 50 BDAA CCOC(=O)CCNCc1cccs1 19736945 RVUKMQHTMQHBPR-UHFFFAOYSA-N 213.302 1.791 0 50 BDAA CC(=O)N[C@@H]1CCN(Cc2ccccc2)C1 2510827 CMSWETNAAPYFSH-CYBMUJFWSA-N 218.300 1.397 0 50 BDAA in-vitro C[C@@H](C(=O)O)N(C)C[C@@H](O)c1cccc(F)c1 817772042 GPEGQIDDWLQBME-GZMMTYOYSA-N 241.262 1.264 0 50 BDAA C[C@@H](CC(N)=O)NC1CC2(CCCCC2)C1 577273615 NVLFKVOFMWJKLQ-JTQLQIEISA-N 224.348 1.953 0 50 BDAA Cn1cnc2nc(-c3cccnc3)ncc21 2100556463 ALFMXWUQVJQBBB-UHFFFAOYSA-N 211.228 1.425 0 50 BDAA C[C@@H]1CN2CCC[C@H]2CN1C(=O)c1cccnc1 246749123 ACGNAWJAGXLOBZ-YPMHNXCESA-N 245.326 1.390 0 50 BDAA COc1ccccc1CC(=O)N1CCOCC1 30165 HEYJWMRBDCHCHX-UHFFFAOYSA-N 235.283 1.097 0 50 BDAA CCn1c(N)c(C(=O)NC)sc1=S 32692 DTMHHRFGFHOOKN-UHFFFAOYSA-N 217.319 1.241 0 50 BDAA Cc1ccc(C(=O)Nn2cnnc2)c(Cl)c1 458370 VRDADCXDBQTMRY-UHFFFAOYSA-N 236.662 1.624 0 50 BDAA Cc1ccc(C(=O)NCc2cccnc2)o1 484019 CXIJCEGRXPPFDN-UHFFFAOYSA-N 216.240 1.913 0 50 BDAA CCOc1ccc(C[C@@H](N)C(=O)O)cc1 2045474 RMYPEYHEPIZYDJ-SNVBAGLBSA-N 209.245 1.040 0 50 BDAA CN(C)C(=O)Nc1ccc2c(c1)OCO2 1623576 MKAZHVQMUHETNL-UHFFFAOYSA-N 208.217 1.509 0 50 BDAA O=C(O)c1c(F)ccc(F)c1C(=O)O 2513316 VFLMWMTWWZGXGA-UHFFFAOYSA-N 202.112 1.361 0 50 BDAA Cc1nc(N2CC[C@@H](N(C)C)C2)nc(C)c1C 2356152514 MVWKVCXXPHWRRH-GFCCVEGCSA-N 234.347 1.542 0 50 BDAA O=C(CCCc1ccccc1)NN1CCOCC1 4749478 AVJZOBTYXOPSBQ-UHFFFAOYSA-N 248.326 1.373 0 50 BDAA CCOC(=O)CNC(=O)[C@H]1C[C@@H]1c1ccccc1 2774321 XABNJDWQQWFRCN-NEPJUHHUSA-N 247.294 1.469 0 50 BDAA CC(=O)c1ccc(NC(=O)/C(C)=C\C(=O)O)cc1 9489430 OVXNNLSOMIGIJN-FPLPWBNLSA-N 247.250 1.859 0 50 BDAA c1ccc2c(c1)CC(N1CCCNCC1)C2 23093605 ZUEHLSSZZFEZLM-UHFFFAOYSA-N 216.328 1.449 0 50 BDAA CC[C@@H]1CN([C@H](CC)C(=O)O)CCS1 248635372 KGVZXFTYNAAENY-RKDXNWHRSA-N 217.334 1.677 0 50 BDAA CCCn1cnnc1[C@@H](C)NC(=O)C=C(C)C 67849997 UOTBXJSGHHXMPI-SNVBAGLBSA-N 236.319 1.832 0 50 BDAA CNC(=O)C[C@@H](C)N(C)C1Cc2ccccc2C1 65526302 OWEBRXBSMJJITJ-LLVKDONJSA-N 246.354 1.610 0 50 BDAA CO[C@H]1CCC[C@@H]1OC(=O)c1ccc(F)cn1 120210705 KROJDNHQJHRFJN-QWRGUYRKSA-N 239.246 1.945 0 50 BDAA CN(C[C@H]1CCOC1)C(=O)CCc1ccncc1 177296517 ZPRVWTYDRLZNBK-CYBMUJFWSA-N 248.326 1.509 0 50 BDAA COC(=O)c1cn(-c2ccccc2)nn1 12367628 LCHIEUQYEUPGEI-UHFFFAOYSA-N 203.201 1.054 0 50 BDAA Cc1nnnn1Cc1ccccc1OC(C)C 123350095 FENMDIXPKYKIQJ-UHFFFAOYSA-N 232.287 1.817 0 50 BDAA CC(C)[C@H](N)CN[C@@H]1CCCCC[C@@H]1N 331966784 KYLSMSPCRIIFFL-QJPTWQEYSA-N 213.369 1.219 0 50 BDAA O=C1CNC(=O)N1[C@H]1CCc2ccccc2C1 236416400 VFTRHTYHEDOJFJ-NSHDSACASA-N 230.267 1.096 0 50 BDAA Cc1nc[nH]c1C(=O)N1CC(c2ccccn2)C1 72171191 XRKKGOPCCPBQNO-UHFFFAOYSA-N 242.282 1.353 0 50 BDAA O=C(NC[C@H]1C[C@H]2C=C[C@H]1CC2)c1cnns1 333768719 DZIAZJICLKNMSV-LPEHRKFASA-N 249.339 1.870 0 50 BDAA Cc1cc(F)c(C(=O)NCCC(=O)O)cc1F 237621283 ZUKPZQROOVJNMJ-UHFFFAOYSA-N 243.209 1.478 0 50 BDAA CN1CC[C@@H](C(=O)O)[C@@H](Oc2ccccc2)C1 216003511 YSTBVGXHJYLGNH-NEPJUHHUSA-N 235.283 1.470 0 50 BDAA N[C@H](CC[C@@H]1CCOC1)c1cccnc1 238681792 BKKVZXYNKXDYFM-ZYHUDNBSSA-N 206.289 1.898 0 50 BDAA Nc1ccc(-c2cccc3c2CCNC3)cn1 71498693 NWALQBLCXGQXFL-UHFFFAOYSA-N 225.295 1.977 0 50 BDAA Cc1nc(CNC(=O)c2ncccc2O)cs1 49534828 NWFHQAQPSUSBGQ-UHFFFAOYSA-N 249.295 1.482 0 50 BDAA CCOC(=O)N1CCC(CNC)CC1 40457333 DRISGDZLLBFQQM-UHFFFAOYSA-N 200.282 1.074 0 50 BDAA CCOC(=O)C12CCCC(N)(CC1)CC2 238302321 CDCSWOZTUIKTDS-UHFFFAOYSA-N 211.305 1.991 0 50 BDAA Brc1cnc(C2OCCO2)nc1 95743304 XVTZUEUOKDQLFM-UHFFFAOYSA-N 231.049 1.285 0 50 BDAA CCOC(=O)c1cnoc1C(F)(F)F 63126200 VQXLITGNNDFCMM-UHFFFAOYSA-N 209.123 1.870 0 50 BDAA in-vitro Cc1c(C(=O)NCCc2cc[nH]n2)ccn1C 534639409 DXLKSMCYEZJCRS-UHFFFAOYSA-N 232.287 1.029 0 50 BDAA CS(=O)(=O)c1cc(Cl)nc(Cl)n1 215644303 NYLCOCPEKIQCAJ-UHFFFAOYSA-N 227.072 1.187 0 50 BDAA C[C@H]1CCC(=O)C[C@H]1n1ccc(=O)cc1 725361469 NHUWTIJPGYOEGK-JOYOIKCWSA-N 205.257 1.779 0 50 BDAA CCC[C@@H]1CCCCN1C(=O)[C@@H](C)C(=O)O 165646892 GIXVRHJKLQWEFI-NXEZZACHSA-N 227.304 1.888 0 50 BDAA CC(C)(C)c1cnc(N2CC[C@H](CO)C2)o1 1875287015 RNJPAEJHGFTFSN-VIFPVBQESA-N 224.304 1.791 0 50 BDAA COC(=O)[C@@H]1CCC[C@@H]1C1CCNCC1 1772715555 DRWDZIFMXMTCPR-GHMZBOCLSA-N 211.305 1.575 0 50 BDAA CC(C)(C)OC(=O)N[C@H]1CCC[C@H]1CN 60394248 HGRDDBPZHZEGNY-IUCAKERBSA-N 214.309 1.639 0 50 BDAA in-vitro COc1cc2c(Br)n[nH]c2cn1 85999821 IVAIJSPCHCHDKO-UHFFFAOYSA-N 228.049 1.729 0 50 BDAA in-vitro Cc1ccc(S(=O)(=O)n2ccc(C=O)c2)cc1 38676537 UJCPINMMJOQEOT-UHFFFAOYSA-N 249.291 1.846 0 50 BDAA in-vitro Cc1ncc(C(=O)NCc2c[nH]nc2C)c(C)n1 271949584 ZQUWOCMKQQQBRG-UHFFFAOYSA-N 245.286 1.055 0 50 BDAA CC(C)(C)OC(=O)NC[C@H]1CCC(=O)C1 91305042 OAOABSXMRINSEL-QMMMGPOBSA-N 213.277 1.880 0 50 BDAA in-vitro CO[C@H](C)C(=O)N1CCC[C@H](CCC(=O)O)C1 169148242 XDIBQTRCMLFYDR-NXEZZACHSA-N 243.303 1.125 0 50 BDAA CC1CC(NC(=O)N[C@@H]2CCC[C@H]2CCO)C1 408384661 JNZBLHPDHJHGNB-POSLAHMBSA-N 240.347 1.635 0 50 BDAA CCC(=O)Nc1ccc(C(=O)O)cc1OC 221706561 ZFNVPSXASNVTQU-UHFFFAOYSA-N 223.228 1.742 0 50 BDAA OC[C@@H](CNc1ncccc1F)[C@@H]1CCOC1 280912933 HRPJZBVFXZKIFB-NXEZZACHSA-N 240.278 1.278 0 50 BDAA Cc1ocnc1-c1noc(C[C@H]2CCOC2)n1 329667195 LHOPWDYUMHJBEV-MRVPVSSYSA-N 235.243 1.612 0 50 BDAA CCO[C@@H](C)C(=O)Nc1cccc(C(=O)O)c1 237028524 SRMXBVKFPUXBFG-QMMMGPOBSA-N 237.255 1.748 0 50 BDAA COc1nccc(C(=O)O)c1Br 238423796 REQHJNBQZVJWSZ-UHFFFAOYSA-N 232.033 1.551 0 50 BDAA COc1ccc(C(=O)CC(C)=O)cc1OC 16138746 WIPDJSMZXOYFOO-UHFFFAOYSA-N 222.240 1.866 0 50 BDAA in-vitro CN(C(=O)OC(C)(C)C)c1ccn(C)n1 261508930 YKNOBZMTMVKCMI-UHFFFAOYSA-N 211.265 1.791 0 50 BDAA in-vitro CCOC(=O)CCc1ccc(CO)cc1 34382590 KAOHDELIEPQEBZ-UHFFFAOYSA-N 208.257 1.675 0 50 BDAA in-vitro Cc1ccnc(Nc2c(C)nn(C)c2C)n1 265483827 DRJFHMDXRGBNDW-UHFFFAOYSA-N 217.276 1.879 0 50 BDAA CC(C)NC(=O)c1cn(C2CCCCC2)nn1 11873929 MLKDTKNAZMZEFL-UHFFFAOYSA-N 236.319 1.922 0 50 BDAA O=C(N[C@H]1CC[C@@H]1C(=O)O)OCc1ccccc1 1767987 ZNRUEEQIUVKKBL-QWRGUYRKSA-N 249.266 1.776 0 50 BDAA in-vitro C[C@H]1CN=C(NCc2ccccc2)N1C 1775997802 MUEUWIGNQCUKQG-JTQLQIEISA-N 203.289 1.466 0 50 BDAA Cc1nc(CN(C)CC[C@H]2CCCCO2)no1 330860199 PFTKWQBAQSCXFC-LLVKDONJSA-N 239.319 1.769 0 50 BDAA COc1cccc(CN2C[C@H](C3CC3)[C@@H](N)C2)c1 91876542 YSPFPSOHAWWMHM-CABCVRRESA-N 246.354 1.864 0 50 BDAA CCn1cnc2sc(C(=O)O)c(C)c2c1=O 109411 SXQISXMEDDDZKV-UHFFFAOYSA-N 238.268 1.485 0 50 BDAA COc1ccc2[nH]c(C(=O)O)c(NC(C)=O)c2c1 326014 CUXRQFIRNCGAIV-UHFFFAOYSA-N 248.238 1.833 0 50 BDAA CC(=O)Nc1nc(C)c(C(=O)O)s1 412378 QNBIYKNODXVOFV-UHFFFAOYSA-N 200.219 1.108 0 50 BDAA CCOC(=O)C[P@@](=O)(CC)OCC 2497863 BLHQMYLAXZLLHT-CYBMUJFWSA-N 208.194 1.884 0 50 BDAA O=C1CC[C@H](CO)N1Cc1ccccc1 2569606 OECBQTBLDLREAV-LLVKDONJSA-N 205.257 1.170 0 50 BDAA in-vitro O=c1c(CO)c[nH]c2cc(Cl)ccc12 6622605 CKYFKKNREGWYNK-UHFFFAOYSA-N 209.632 1.674 0 50 BDAA O=C1CC[C@@H](C(=O)Nc2ccccc2Cl)N1 6658320 MCXPRYBSZGQJRU-VIFPVBQESA-N 238.674 1.557 0 50 BDAA CN(C)c1ccc(C(=S)NCCO)cc1 6659251 LXHHHVSPQAWIBZ-UHFFFAOYSA-N 224.329 1.010 0 50 BDAA CCN1CCN(C[C@@H]2C[C@H]3C=C[C@H]2C3)CC1 100416512 PDGVEKQRRLWLAS-IHRRRGAJSA-N 220.360 1.836 0 50 BDAA CN1C(=O)CC[C@H](Cc2ccccc2)C1=O 28008115 LINUWMKQMSPMOJ-LLVKDONJSA-N 217.268 1.624 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2C[C@H]1C[C@@H]2O 100020332 HDPGSWMTDGGUEB-VGMNWLOBSA-N 213.277 1.377 0 50 BDAA O=C(O)/C=C/c1cnnn1Cc1ccccc1 169794958 XNGCJMLWKJKURF-VOTSOKGWSA-N 229.239 1.424 0 50 BDAA O=C1OCC[C@@H]1CCc1nc(C2CC2)n[nH]1 65435132 YQNUJZJCLMXDDQ-QMMMGPOBSA-N 221.260 1.178 0 50 BDAA COc1ccccc1C(=O)CC(OC)OC 121984436 GFJRNQZBDLMZBK-UHFFFAOYSA-N 224.256 1.887 0 50 BDAA CN(C(=O)CC(C)(F)F)[C@@H]1CCSC1 334775030 BRSSVHAYCFZDLV-SSDOTTSWSA-N 223.288 1.996 0 50 BDAA Cn1nccc1C(=O)N[C@@H]1CC[C@@H](F)C1 335316949 WIAOURJQJWFWMS-HTQZYQBOSA-N 211.240 1.041 0 50 BDAA Cc1cc(C(=O)N(C)CCCn2cccn2)on1 71765063 AFVWRDVCOMNRBQ-UHFFFAOYSA-N 248.286 1.342 0 50 BDAA CO[C@@H]1CCC[C@H](OC(=O)c2cncn2C)C1 241132836 JMAYWURPANEJCS-ZJUUUORDSA-N 238.287 1.535 0 50 BDAA COc1ccc2c(c1)C(=O)N1CCC[C@@H]1C(=O)N2 138936625 HRVFFCPZDFNCMR-LLVKDONJSA-N 246.266 1.252 0 50 BDAA Cn1cc(-c2ccc(NC3CCCC3)nn2)cn1 426409173 VWYNTMRXSSUDCY-UHFFFAOYSA-N 243.314 2.232 0 50 BDAA CC[C@H](C)C(=O)ON1C(=O)c2ccccc2C1=O 202425467 JVDGNWWWVXDFDG-QMMMGPOBSA-N 247.250 1.787 0 50 BDAA Cn1cnc(CNCc2cccc(F)c2)c1 390368162 UTXWSMPXTNSGAI-UHFFFAOYSA-N 219.263 1.849 0 50 BDAA CCc1c(Cl)nc2cc(OC)ccn2c1=O 725243874 ARUVWCGVSAXDOI-UHFFFAOYSA-N 238.674 1.919 0 50 BDAA Cc1ccc(NC(=O)[C@@H](C)C(=O)O)cn1 165632062 BAPVFCISZDLCPL-SSDOTTSWSA-N 208.217 1.049 0 50 BDAA Cc1cc2c[nH]nc2cc1[C@@H]1C[C@@H](C)[C@@H](N)CN1 757213821 RBCUFBRFENJLTC-LQJRIPTKSA-N 244.342 1.869 0 50 BDAA C=CC(=O)NCCN1CC=C(C(C)(C)C)CC1 1875365852 AOWGJIGSUMXFPA-UHFFFAOYSA-N 236.359 1.967 0 50 BDAA C=CC(=O)NCc1ccc2c(n1)CCC2 1875368993 LPBPZIPCUVFRLB-UHFFFAOYSA-N 202.257 1.373 0 50 BDAA C=CC(=O)NC[C@H]1COC2(CCCCC2)O1 1335316549 ISRHJHPPHUGKEV-JTQLQIEISA-N 225.288 1.364 0 50 BDAA CCOC(=O)c1ccc(OCCN(C)C)cc1 59897108 GFOLGIRJSKEGEW-UHFFFAOYSA-N 237.299 1.804 0 50 BDAA in-vitro Cc1ccc(-n2nccn2)c(C(=O)O)c1 91297589 SRBAGFIYKNQXDV-UHFFFAOYSA-N 203.201 1.274 0 50 BDAA in-vitro NC[C@H](C(=O)O)C1C2CC3CC(C2)CC1C3 216581970 AXAGQPOBCGSHCR-FMBFNZMWSA-N 223.316 1.718 0 50 BDAA CC[C@H]1CN(CC)CCN1c1nc(C)ns1 408519717 TVJFPJFAUDMKPI-JTQLQIEISA-N 240.376 1.767 0 50 BDAA CCO[C@@H]1CCC[C@H]1N=c1nc(C)[nH]s1 408519684 QLTVOGFPSZGGAD-RKDXNWHRSA-N 227.333 1.638 0 50 BDAA COc1cc([C@@H](C)NC[C@H](C)CCO)sn1 725376946 HCCYVWKHJBRFGN-RKDXNWHRSA-N 244.360 1.821 0 50 BDAA Cn1nccc1CN1CCC2(CCC2)C1 170591271 OSBBWNXONABDTL-UHFFFAOYSA-N 205.305 1.796 0 50 BDAA Cc1cc(C(=O)Nc2n[nH]c(C3CCC3)n2)no1 170595253 WLYVHVGFHQHINV-UHFFFAOYSA-N 247.258 1.621 0 50 BDAA COc1cccc(C2=NNC(=O)[C@@H]2C)c1 634583342 RMYDUFTYZPIAAN-SSDOTTSWSA-N 204.229 1.165 0 50 BDAA C[C@@H]1OCCC[C@H]1C(=O)NC1CCC(O)CC1 190401838 NETSMWLCJJUJPI-WNYYMSAVSA-N 241.331 1.221 0 50 BDAA CCc1cnc(CN2CCC[C@]2(C)C(=O)O)o1 652480592 KUTJXQCUIINQGZ-GFCCVEGCSA-N 238.287 1.676 0 50 BDAA CN1CC[C@H](Cn2ccnc2-c2ccccn2)C1 1875247739 QELPMNSAMJSCFX-LBPRGKRZSA-N 242.326 1.897 0 50 BDAA Cn1cncc1-c1ccc([C@H]2CNC(=O)C2)cc1 1875249102 HKTNWCRTGQASBR-GFCCVEGCSA-N 241.294 1.691 0 50 BDAA C[C@@H](CO)NC(=O)OCc1ccccc1 403976 AFPHMHSLDRPUSM-VIFPVBQESA-N 209.245 1.294 0 50 BDAA in-vitro Cc1ccccc1[C@@H]1CN(CC(=O)O)[C@@H](C)CO1 237707430 MFDZMLKUMXJPBO-AAEUAGOBSA-N 249.310 1.841 0 50 BDAA Cc1ccccc1C(=O)Nc1nc[nH]n1 4950150 NRDPAVBUAFNMJA-UHFFFAOYSA-N 202.217 1.365 0 50 BDAA Cc1ccc(C)c(C(=O)Nc2nc[nH]n2)c1 5968005 MOHNYTLUONKOCF-UHFFFAOYSA-N 216.244 1.674 0 50 BDAA CC(C)[C@H]1CN(Cc2ccco2)CCN1 22926579 UILSPQACLBTYNB-GFCCVEGCSA-N 208.305 1.709 0 50 BDAA CC(=O)c1c(C(=O)O)cccc1C(=O)O 5008559 BMASXPRYFCKHKK-UHFFFAOYSA-N 208.169 1.286 0 50 BDAA COc1ccc(NC(=O)c2nc[nH]n2)cc1 5729792 QGPWPOUIVQUYRG-UHFFFAOYSA-N 218.216 1.066 0 50 BDAA S=c1[nH]c2ccccc2n1CN1CCOCC1 13233919 PBKJTNMQGNCQEY-UHFFFAOYSA-N 249.339 1.989 0 50 BDAA CC(C)(C)OC(=O)N1CCC[C@H](C(N)=S)C1 14989090 ZCELPXRDWJCIJE-QMMMGPOBSA-N 244.360 1.920 0 50 BDAA O=C(/C=C/c1ccccc1)N1C[C@@H](O)[C@H](F)C1 1857685391 UTQIFXIBIYSSHP-BYAJROORSA-N 235.258 1.241 0 50 BDAA COc1ccc(NC(N)=S)cc1OC 5640309 VMKQIIHXIOEFLH-UHFFFAOYSA-N 212.274 1.359 0 50 BDAA in-vitro Cc1ccc(C(=O)N2CCC[C@@H](N)C2)cc1 20357433 UUMWHMGHHHFHRR-GFCCVEGCSA-N 218.300 1.558 0 50 BDAA in-vitro Cc1cc(O)nc(NC(=O)C2(C)CCC2)n1 1875279674 CNUVXQABFFCRIH-UHFFFAOYSA-N 221.260 1.619 0 50 BDAA C=CC(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1 1875366573 YEGPPKOCJRTTDV-SECBINFHSA-N 240.303 1.298 0 50 BDAA CNc1ncccc1C(=O)N1CCCCO1 20781014 SBPNAXMQIUOCSN-UHFFFAOYSA-N 221.260 1.291 0 50 BDAA CC(C)(C)N1CC[C@@H](Nc2nccc(N)n2)C1 693932992 JHRPNAHTQKXJLE-SECBINFHSA-N 235.335 1.344 0 50 BDAA Cc1nc(-c2nnc3n2CCOCC3)cs1 2100480386 HFGOQXZZSCUISL-UHFFFAOYSA-N 236.300 1.283 0 50 BDAA CC[C@@H](COC)n1cc(-c2ccncc2)nn1 2325772800 KVZSNVPHIXMBGP-NSHDSACASA-N 232.287 1.938 0 50 BDAA COc1ccccc1OC[C@@H]1CNC(=O)O1 452 ZMNSRFNUONFLSP-QMMMGPOBSA-N 223.228 1.182 0 50 BDAA in-man CCNC(=O)Nc1ccccc1C(=O)OC 138634 VWPWXGRJCZPYMR-UHFFFAOYSA-N 222.244 1.615 0 50 BDAA O[C@@]1(c2ccccn2)COc2ccccc2O1 230248 UQBAZSZCNIKUNS-ZDUSSCGKSA-N 229.235 1.698 0 50 BDAA Cc1cnn(C(=O)c2c(C)noc2C)c1 1053471 MTTUKQHSFGBXTP-UHFFFAOYSA-N 205.217 1.485 0 50 BDAA Nc1ccc2cccc(S(=O)(=O)O)c2c1 2041215 FYVOTMMSGKWFPK-UHFFFAOYSA-N 223.253 1.669 0 50 BDAA COC(=O)c1ccnc(NC(=O)C(C)(C)C)c1 2526495 VIINVAGIQKVNOV-UHFFFAOYSA-N 236.271 1.853 0 50 BDAA COCC(=O)Nc1ccc2c(c1)OCCO2 4460475 FDPXHOAXCYDVSZ-UHFFFAOYSA-N 223.228 1.043 0 50 BDAA CCNC(=O)NCc1nc(-c2ccccc2)no1 6729076 UTQZAGAAQOUOJI-UHFFFAOYSA-N 246.270 1.556 0 50 BDAA O=c1[nH]c2sc3c(c2c2nncn12)CCCC3 8607147 ZUDNWEVGIZVFKE-UHFFFAOYSA-N 246.295 1.511 0 50 BDAA OC[C@@H]1C[C@@H](O)CCN1Cc1ccccc1 117385357 RWRUUJIGSSPHBC-STQMWFEESA-N 221.300 1.004 0 50 BDAA Fc1cccc(-n2cnnc2-c2ccn[nH]2)c1 67947660 NTAJIGYRJVUDND-UHFFFAOYSA-N 229.218 1.797 0 50 BDAA C=CC(=O)N1[C@H]2CC[C@H]1CC(OCC)C2 823310800 YVIRIZZXLQJBJQ-UWVGGRQHSA-N 209.289 1.731 0 50 BDAA c1ccc(-n2cc(CCn3cnnc3)cn2)cc1 65456197 OAUDQEGRPFQTPW-UHFFFAOYSA-N 239.282 1.707 0 50 BDAA CNCCOc1ccc(C)cc1-c1cn[nH]c1 67983120 CZSHHXOADXEPLX-UHFFFAOYSA-N 231.299 1.983 0 50 BDAA Cc1cc(C(=O)Nc2cc(C)on2)n(C)n1 2776805 JSPFQMWUNUHWNN-UHFFFAOYSA-N 220.232 1.277 0 50 BDAA CC(=O)NCc1ccc(-n2ccnc2C)cc1 30754581 QQLXLONMHHGZIG-UHFFFAOYSA-N 229.283 1.817 0 50 BDAA CCn1cc(S(=O)(=O)NC(C)(C)C)c(C)n1 6451498 SPMSXPRYVKBEJC-UHFFFAOYSA-N 245.348 1.288 0 50 BDAA Nc1cc(-c2ncccc2O)c2cc[nH]c2n1 72127260 NDEIYRPXDLLYOS-UHFFFAOYSA-N 226.239 1.913 0 50 BDAA COC(=O)C1(NC(=O)OC(C)(C)C)CC1 35570304 ACXGDYTVQAXJHI-UHFFFAOYSA-N 215.249 1.217 0 50 BDAA Cn1ccnc1C(=O)NCCCc1cccnc1 215773503 HEVDYRYLVMVTPO-UHFFFAOYSA-N 244.298 1.178 0 50 BDAA C[C@H]1CN(C(=O)CC(C)(F)F)CCS1 336043615 RIEUNWOBKGCJQK-ZETCQYMHSA-N 223.288 1.996 0 50 BDAA O[C@H]1CC[C@H](Nc2ncc(Cl)cn2)CC1 245204651 FPQUUVQIMNVUJW-KYZUINATSA-N 227.695 1.845 0 50 BDAA c1cc2c(cc1CN[C@@H]1CCOC1)OCCCO2 88699225 CUPIXJGQSRALDR-GFCCVEGCSA-N 249.310 1.726 0 50 BDAA O=C(O)[C@H]1CN(Cc2ccccc2)CC12CC2 148681188 PRAZATCEOJHMET-GFCCVEGCSA-N 231.295 1.983 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@@H]2NC(=O)CC[C@@H]21 238112864 GBUYMNJLJVTOPZ-IUCAKERBSA-N 240.303 1.274 0 50 BDAA C=CC(=O)N[C@H]1CCO[C@H](c2ccncc2)C1 863971594 ZZWUXNNBVHGWAO-RYUDHWBXSA-N 232.283 1.604 0 50 BDAA C=CC(=O)NC[C@H]1CCc2cccnc21 863970126 AJMIAKOQTUCPMU-SNVBAGLBSA-N 202.257 1.414 0 50 BDAA CC(=O)N1CCC[C@H](N=c2cc(C)[nH]c(C)c2)C1 584887867 NTMNNNURCZRPIS-ZDUSSCGKSA-N 247.342 1.543 0 50 BDAA Cc1cc(CNc2n[nH]c(N(C)C)n2)cc(C)n1 1308399079 WVMUBFGRNZFXQV-UHFFFAOYSA-N 246.318 1.495 0 50 BDAA C=CC(=O)N1CCCC[C@@H]1[C@H](O)C(F)(F)F 1776003475 RRPNQLHZMXZSLS-APPZFPTMSA-N 237.221 1.477 0 50 BDAA C[C@H]1CCN1C(=O)c1ccc2c(c1)NC(=O)NC2 1776006310 RHLZGDAMVZEUGF-QMMMGPOBSA-N 245.282 1.556 0 50 BDAA C=CC(=O)NCCCSc1ccccn1 1353214699 FUARJBYJWYBODM-UHFFFAOYSA-N 222.313 1.866 0 50 BDAA C=CC(=O)NC[C@]1(c2ccccc2)CCOC1 1775996722 FSTDNNWXCFFVNS-CQSZACIVSA-N 231.295 1.647 0 50 BDAA COC(=O)C1CN(C(=O)OC(C)(C)C)C1 38531438 SECFRXGVLMVUPD-UHFFFAOYSA-N 215.249 1.026 0 50 BDAA in-vitro Nc1cc(C=O)ccc1Br 82383450 NEMFHQCQKJUENY-UHFFFAOYSA-N 200.035 1.844 0 50 BDAA in-vitro CCCS(=O)(=O)CC(=O)N1[C@@H](C)CC[C@H]1C 408256285 LWJUCEOEZARBHF-AOOOYVTPSA-N 247.360 1.211 0 50 BDAA C[C@@H](CCN(C)C(=O)c1cc[nH]c1)N1CCCC1 1506413701 UAHODQLQSXAZFQ-LBPRGKRZSA-N 249.358 1.961 0 50 BDAA COC(=O)c1cc(C)nc(Br)c1 2526742 HTGDXQVCBISJRX-UHFFFAOYSA-N 230.061 1.939 0 50 BDAA in-vitro CCCCOc1ccc([C@@H](N)C(=O)O)cc1 3676960 AABZHBFPYHWDDQ-LLVKDONJSA-N 223.272 1.950 0 50 BDAA in-vitro Cc1nc([C@H](C)N2C[C@@H]3CC[C@H](C2)O3)no1 329849622 PZNKIXWBIIETBB-UJNFCWOMSA-N 223.276 1.302 0 50 BDAA COC(=O)c1cc(OC)cc(Br)n1 238374910 NAPPFFIDYZETPB-UHFFFAOYSA-N 246.060 1.639 0 50 BDAA Cn1nccc1CNC(=O)[C@@H]1CC1(C)C 156405054 FEWFEOVBBUEQIT-VIFPVBQESA-N 207.277 1.082 0 50 BDAA C[C@H]1C[C@@H]1C(=O)NCc1ccc2oc(N)nc2c1 1615550108 QBTLBJGIIXUJED-CBAPKCEASA-N 245.282 1.682 0 50 BDAA CN(C)C(=S)Nc1ccc2c(c1)OCO2 13497032 GJOVOMQXMJBHGT-UHFFFAOYSA-N 224.285 1.674 0 50 BDAA Cn1nnc(NCc2ccc(Cl)cc2)n1 15084576 LNFSYQLWQIRCEN-UHFFFAOYSA-N 223.667 1.476 0 50 BDAA COc1ccc(CN2CCNCC2)c(OC)c1 19552447 CYENXNTVZNNAAI-UHFFFAOYSA-N 236.315 1.109 0 50 BDAA NCCCN1CCN(C2CCCCC2)CC1 19688179 SGWWVOPEVJJMDC-UHFFFAOYSA-N 225.380 1.286 0 50 BDAA CNc1ccc(Cl)cc1C(=O)NC1CNC1 1857692961 BJLROFPEXAUMGH-UHFFFAOYSA-N 239.706 1.083 0 50 BDAA CCOC(=O)c1ncn(-c2ccccc2)c1N 34273426 NMXZCHDFUCAQBD-UHFFFAOYSA-N 231.255 1.631 0 50 BDAA in-vitro CC[C@H](C(=O)O)c1cn2ccsc2n1 34925171 IQCYJUVULJXNJA-LURJTMIESA-N 210.258 1.974 0 50 BDAA in-vitro COc1ccc(NCC2CCNCC2)nc1 212465710 MNXNOPUGYRZPFU-UHFFFAOYSA-N 221.304 1.502 0 50 BDAA O=C1c2ccccc2-c2nc3nonc3nc21 27763 SFSSAKVWCKFRHE-UHFFFAOYSA-N 224.179 1.224 0 50 BDAA in-vitro COC[C@H](O)Cn1c(=O)sc2ccccc21 404875 SBRGKUYIYCRFHE-MRVPVSSYSA-N 239.296 1.070 0 50 BDAA COc1ccccc1CN1CCC[C@H](O)C1 200182 UKZUGRRNIWAJGO-LBPRGKRZSA-N 221.300 1.652 0 50 BDAA C[C@H]1C[C@@H](C(F)(F)F)n2nc(C(=O)O)cc2N1 351351 FSBMSOUGCFEYBD-NJGYIYPDSA-N 249.192 1.889 0 50 BDAA CC[C@H](C)[C@@H](CO)NC(=O)OC(C)(C)C 2560037 BPLDQMXXYMKQPW-DTWKUNHWSA-N 217.309 1.918 0 50 BDAA O=C1CCN(C(=O)OCc2ccccc2)C1 2585686 LMHWEUQNJRXMCD-UHFFFAOYSA-N 219.240 1.598 0 50 BDAA CCCn1nnnc1NCc1cccc(OC)c1 4488562 FSGBTUVFBXATMG-UHFFFAOYSA-N 247.302 1.704 0 50 BDAA COc1ccc(Cl)cc1NC(=O)CN(C)C 8122221 ISNRTFHKQRCMKI-UHFFFAOYSA-N 242.706 1.849 0 50 BDAA O=S1(=O)C[C@@]23CC=CC[C@]2(CCC3)C1 101036896 AUXRTSHFRVDCOW-QWRGUYRKSA-N 212.314 1.922 0 50 BDAA CC(C)C[C@H](CN)CC(=O)OCCCF 408525677 QUOSWHYZMZTIPI-JTQLQIEISA-N 219.300 1.900 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@@H](F)[C@@H](CO)CC1 110916313 JCKSSWBXPDHDQO-NXEZZACHSA-N 247.310 1.964 0 50 BDAA C[C@@H]1CO[C@@H](CO)CN1CCSC(C)(C)C 252500268 SQQJLJBAMHESMN-GHMZBOCLSA-N 247.404 1.600 0 50 BDAA C=CC(=O)N1CCOC[C@@H]1CC(=O)c1ccco1 328594249 IMCONKLGIMWYRJ-JTQLQIEISA-N 249.266 1.266 0 50 BDAA CC(C)OC[C@H](O)CN1CC(C2CCC2)C1 253417241 SBKSKEFBFOQANW-CYBMUJFWSA-N 227.348 1.504 0 50 BDAA CCc1ccc(C(=O)N2CCC(N(C)C)CC2)[nH]1 218922502 QXPSFCKBDXBXAG-UHFFFAOYSA-N 249.358 1.743 0 50 BDAA CO[C@@H]1[C@@H](C)C[C@H]2C(=O)[C@](C)(C(C)=O)C[C@H]21 71786421 RLTPADOFTNRTGM-OCPASYETSA-N 224.300 1.842 0 50 BDAA COCc1noc([C@H]2CCO[C@@H]2C(C)C)n1 332406297 XWHGGOOSDAGQRL-WCBMZHEXSA-N 226.276 1.745 0 50 BDAA CC(C)[C@@H]1CCN1C(=O)Nc1ccnnc1 333802618 DPCBGVQJXQLLQC-JTQLQIEISA-N 220.276 1.739 0 50 BDAA C[C@@H]1CCN(C(=O)N2CCOCC3(CC3)C2)C1 334281330 HKAZJCTYZCWMRX-LLVKDONJSA-N 238.331 1.561 0 50 BDAA O=C(c1ccc(F)cn1)N1CCCCCO1 336335720 IGKAFEUDUZWMJT-UHFFFAOYSA-N 224.235 1.778 0 50 BDAA O=S1CCN(Cc2ccccc2F)CC1 336386109 ZGTGUQLSYNFZTO-UHFFFAOYSA-N 227.304 1.390 0 50 BDAA O=C(O)c1cc(=O)[nH]c2cc(F)ccc12 47860009 JNJDJHAPAYHLSZ-UHFFFAOYSA-N 207.160 1.365 0 50 BDAA CCn1ncc(I)c1C 47218740 RCIFRPWRVZPFLI-UHFFFAOYSA-N 236.056 1.816 0 50 BDAA CCO[C@@H](C)C(=O)N(CC)Cc1noc(C)n1 426596631 QMCGUSDZNOCNDN-QMMMGPOBSA-N 241.291 1.152 0 50 BDAA CC(C)(C)OC(=O)N1CCC12CC(N)C2 95743086 BGRGEIZJUAJNAB-UHFFFAOYSA-N 212.293 1.487 0 50 BDAA Cc1ccsc1C(=O)N1C[C@@H](C)[C@@](C)(O)C1 91893301 VFRMRCMMDPSKQC-SKDRFNHKSA-N 239.340 1.899 0 50 BDAA CC[C@]1(CN)CCN1C(=O)OC(C)(C)C 230571061 NVQBEHUDULEKJC-LLVKDONJSA-N 214.309 1.735 0 50 BDAA COC(=O)c1cc(-c2cccc(O)c2)on1 238387374 GXTTWWQRBVUHHG-UHFFFAOYSA-N 219.196 1.834 0 50 BDAA COC(=O)c1c(O)cccc1Br 97437894 WIRCWLQPIBGDQH-UHFFFAOYSA-N 231.045 1.941 0 50 BDAA CCc1ncc(CN2CCC[C@@]2(C)C(=O)O)cn1 244795736 RMRDCLVAUKEEOI-ZDUSSCGKSA-N 249.314 1.478 0 50 BDAA CCc1cc(Sc2nnnn2C)nc(C)n1 253426505 RFHDYFXPUKRSIV-UHFFFAOYSA-N 236.304 1.022 0 50 BDAA O=C1Nc2ccc(Br)c(F)c2C1=O 575447867 UTSBCJKGADWMSW-UHFFFAOYSA-N 244.019 1.723 0 50 BDAA Cc1ccc2nc(Cl)c(C)c(=O)n2c1 725245860 YFPRYMWEYKLXAF-UHFFFAOYSA-N 208.648 1.965 0 50 BDAA CCN1C[C@H](N=c2cc(C)[nH]c(C)c2)[C@@H](OC)C1 584884990 QZAFGTLLNQGYIU-KBPBESRZSA-N 249.358 1.251 0 50 BDAA Cc1nonc1CNC(=O)c1cccn1C1CC1 584887327 JBBQTZFNHAORJZ-UHFFFAOYSA-N 246.270 1.444 0 50 BDAA CN(C)[C@H]1CCN(CC2=CCCCC2)C[C@@H]1O 670458590 YDDLZMQUHBIJOV-KBPBESRZSA-N 238.375 1.484 0 50 BDAA O=Cc1cncc(-c2cnc(C(=O)O)nc2)c1 675070371 VLICVTFHCYZBIP-UHFFFAOYSA-N 229.195 1.049 0 50 BDAA Nc1ccccc1-c1nocc1CCCO 675067345 GYENWZXTRVHPIK-UHFFFAOYSA-N 218.256 1.849 0 50 BDAA Cc1cc2c[nH]nc2cc1[C@H]1NCCC[C@H]1N 757216222 ZCHFYUIOTSZBTK-DGCLKSJQSA-N 230.315 1.623 0 50 BDAA CNC(=O)c1cccn2c(CC(C)C)nnc12 1875279887 JWOBAIUWGDTKBM-UHFFFAOYSA-N 232.287 1.287 0 50 BDAA C=CC(=O)Nc1ccc(COC)c(OC)c1 1335286679 DGSYIRHWZLNMKQ-UHFFFAOYSA-N 221.256 1.966 0 50 BDAA Cn1nnc2cc(Br)c(F)cc21 74937768 KCXBGSDYACQLLB-UHFFFAOYSA-N 230.040 1.870 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CC[C@]2(C[C@H]2N)C1 76644080 CWXFYOHHOPHYMT-KCJUWKMLSA-N 212.293 1.345 0 50 BDAA in-vitro COc1ccc(F)cc1CSC[C@@H](O)CO 86660411 CWCOGMUOSKBOGH-JTQLQIEISA-N 246.303 1.421 0 50 BDAA Cn1ccnc1NC(=O)[C@H]1CCOC(C)(C)C1 1182015662 PBCNYLNVULBJQO-VIFPVBQESA-N 237.303 1.564 0 50 BDAA CCCCNC(=O)CN(C)c1ccncc1F 1529188777 CNYQMHNDDAGFND-UHFFFAOYSA-N 239.294 1.573 0 50 BDAA NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1 399373 ZCGHEBMEQXMRQL-NSHDSACASA-N 248.282 1.273 0 50 BDAA in-vitro CN[C@H](C)[C@@H](O)c1ccc2c(c1)CCCO2 6468925 NWZPIFDZTSJMEV-NOZJJQNGSA-N 221.300 1.653 0 50 BDAA c1cc(-c2noc([C@]34CC[C@H]3CNC4)n2)co1 1614612095 UJVZBWSWEAODMU-CABZTGNLSA-N 231.255 1.581 0 50 BDAA Cc1n[nH]c(C)c1CC(=O)N1CCC[C@H]2C[C@H]21 672132934 SSGONMDXTDABCR-CMPLNLGQSA-N 233.315 1.580 0 50 BDAA Cc1cccc2c1NC(=O)[C@@H]2CC(=O)O 19093627 WUUIYXLJVZVXHC-MRVPVSSYSA-N 205.213 1.505 0 50 BDAA in-vitro Cc1cnc(CN(C)C(=O)Cc2cccnc2)[nH]1 216313139 CWOXLSZEVNVHED-UHFFFAOYSA-N 244.298 1.314 0 50 BDAA COc1cc(COC(C)=O)ccc1OC(C)=O 5481122 ZOQJJSKHULYOOA-UHFFFAOYSA-N 238.239 1.684 0 50 BDAA in-vitro Cc1cccc(-n2nnc(C(=O)O)c2C)c1C 11888117 JITFXKBRKYKSTC-UHFFFAOYSA-N 231.255 1.891 0 50 BDAA Cc1cc(-n2nc(C)cc2C)nc(N)n1 182356 ZUMRLAHQBUJLIY-UHFFFAOYSA-N 203.249 1.170 0 50 BDAA in-vitro COc1ccc(Cl)cc1[C@@H](N)CC(=O)O 3678238 XOBOFUKYBZFSQZ-QMMMGPOBSA-N 229.663 1.823 0 50 BDAA in-vitro CN(C)CCNCc1cccc(Cl)c1 19691183 GBKJHWRWDOWQDG-UHFFFAOYSA-N 212.724 1.991 0 50 BDAA in-vitro CN(C(=O)OC(C)(C)C)[C@@H]1CCCNC1 20357606 RTXNDTNDOHQMTI-SECBINFHSA-N 214.309 1.605 0 50 BDAA in-vitro Nc1ccc(CNc2cnc(F)cn2)cn1 1651758248 FBKXLSMYYXJCPL-UHFFFAOYSA-N 219.223 1.205 0 50 BDAA Cc1cccc(C(=O)C(=O)N2CC(C)(CO)C2)c1 821721501 ZIGSBYOJVVCPFK-UHFFFAOYSA-N 247.294 1.019 0 50 BDAA C[C@H]1OCCN(C(=O)CC2CCNCC2)[C@@H]1C 125323687 WGPBVDRHUXBXCN-GHMZBOCLSA-N 240.347 1.012 0 50 BDAA CCc1nsc(N2CCCN(C)CC2)n1 301442627 WNLCJVBUQFMEHE-UHFFFAOYSA-N 226.349 1.242 0 50 BDAA C[C@@H]1CC[C@@H](C(=O)NC[C@@H](O)C(C)(C)C)O1 305154357 PQDHXCHRVBJYSK-KXUCPTDWSA-N 229.320 1.077 0 50 BDAA CC[C@@H](OC)C(=O)NC1(CO)CCCCCC1 584893028 IVWLRZVPPLHMPD-LLVKDONJSA-N 243.347 1.613 0 50 BDAA O=C(c1c(F)ccc2nc[nH]c12)N1CCC1 1443750462 GBJWOVSEMNNFCK-UHFFFAOYSA-N 219.219 1.548 0 50 BDAA COc1ccc(Cl)c(OC)c1C(N)=O 93113 RPTGIZCSCCDCQY-UHFFFAOYSA-N 215.636 1.456 0 50 BDAA C=CC(=O)NC[C@@H]1OCCc2ccccc21 270986 NBIYCWPWIWCOQU-LBPRGKRZSA-N 217.268 1.603 0 50 BDAA Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)O 2248322 IZBZQUREHISXFJ-UHFFFAOYSA-N 242.584 1.948 0 50 BDAA NC(=O)CCc1nc(-c2ccccc2)no1 2354961 IOTMWAZGUSTKCM-UHFFFAOYSA-N 217.228 1.155 0 50 BDAA CCc1cccc(OCCCCNCCO)c1 3003855 CFIVVNHJDOODQV-UHFFFAOYSA-N 237.343 1.990 0 50 BDAA CCCn1c(CCO)nc2ccccc21 8786058 ZAMOQZOMNKSKPM-UHFFFAOYSA-N 204.273 1.981 0 50 BDAA NS(=O)(=O)c1cccc(F)c1Cl 36533169 JOXFIGJVJLSXHB-UHFFFAOYSA-N 209.629 1.127 0 50 BDAA CCc1c[nH]nc1C1CCN(CC(=O)O)CC1 67725721 RYDZTBITMDLMRO-UHFFFAOYSA-N 237.303 1.236 0 50 BDAA Cc1cnc(C(=O)Nc2cnn(C)c2C)cn1 177245167 XLHXJKAWQNWEAS-UHFFFAOYSA-N 231.259 1.079 0 50 BDAA C[C@H](C(=O)N(C)CCC(C)(C)O)N1CCCC1 67818018 KEQZUTLFXUZMLM-LLVKDONJSA-N 242.363 1.090 0 50 BDAA COc1ccc(-n2c(C)n[nH]c2=O)c(C)c1 65420885 BCHAKNKASHIIDK-UHFFFAOYSA-N 219.244 1.186 0 50 BDAA CC(C)C[C@H](CO)NC(=O)OC(C)(C)C 2560039 LQTMEOSBXTVYRM-SECBINFHSA-N 217.309 1.918 0 50 BDAA biogenic,in-vitro Cc1nn(C)cc1NC(=S)NC1CCCC1 2770804 GDZIHMVEPUABSY-UHFFFAOYSA-N 238.360 1.958 0 50 BDAA N[C@@H]1CCCN(C(=O)/C=C/c2cncc(F)c2)C1 158136704 UXYUGCXCHRZUAG-AAOUONPWSA-N 249.289 1.184 0 50 BDAA Brc1cnc(N2CCOCC2)s1 38537209 UJOKEKHNLUXDEY-UHFFFAOYSA-N 249.133 1.742 0 50 BDAA Cn1ncc(-c2ccc3c(c2)OCCO3)c1N 42413654 LIHBTPRUOLLILS-UHFFFAOYSA-N 231.255 1.441 0 50 BDAA N[C@H]1CCCN(C2Cc3ccccc3C2)C1 41027966 FTMDHWHJMQDICM-ZDUSSCGKSA-N 216.328 1.577 0 50 BDAA N=C(N)NCCCOCC1CCCCC1 95918045 QBNSZRZXWKSLGG-UHFFFAOYSA-N 213.325 1.456 0 50 BDAA C[C@H](NC(=O)[C@@H]1CC1(F)F)c1cccnc1 294592964 YSSIBSNXHULZJL-CBAPKCEASA-N 226.226 1.914 0 50 BDAA Cc1nnc(N2CCN(c3ccncc3)CC2)o1 91665579 YNNBPIKZMPHFES-UHFFFAOYSA-N 245.286 1.100 0 50 BDAA CN(CCn1cc[nH]c1=O)Cc1cccc(O)c1 244774097 PNXUUSBYTQDJPM-UHFFFAOYSA-N 247.298 1.014 0 50 BDAA CN[C@H]1CCN(C(=O)OC(C)(C)C)[C@@H]1C 601012713 ZTMYCSZJYFOFQC-BDAKNGLRSA-N 214.309 1.604 0 50 BDAA COC(=O)c1ccc2cc(N)cnc2c1 253534093 YTYJLWOULIXOCN-UHFFFAOYSA-N 202.213 1.604 0 50 BDAA Cc1ncc(C(=O)NC2(C(C)C)CC2)c(O)n1 534632400 DYNCEUKVLTUVAQ-UHFFFAOYSA-N 235.287 1.409 0 50 BDAA Nc1nccc2cc(Br)cnc12 584616076 ZRMLYPTVFHPYLI-UHFFFAOYSA-N 224.061 1.975 0 50 BDAA CC(=O)NCCc1cn(-c2ccccc2)cn1 585152468 MAXNYCPGMIQCBA-UHFFFAOYSA-N 229.283 1.551 0 50 BDAA C=CC(=O)N1CCOC[C@@H](C2CCC2)C1 863970846 WHZXQMRPHCYVCL-NSHDSACASA-N 209.289 1.448 0 50 BDAA CNC(=O)CCC(C)(C)NC(=O)c1ccoc1 670435269 HKDMUIYSFPXFKZ-UHFFFAOYSA-N 238.287 1.314 0 50 BDAA Nc1cccc(-c2nocc2CCO)c1 675067657 LGAKMBNGGCGAGA-UHFFFAOYSA-N 204.229 1.459 0 50 BDAA Cc1[nH]ccc1C(=O)N[C@@H](C)Cc1cnn(C)c1 1337255232 XNYGUENYVYREKI-VIFPVBQESA-N 246.314 1.418 0 50 BDAA C[C@@H]1CN(C(=O)C[C@@H]2C=CCC2)[C@H](C)CO1 225218654 QQXRBHQEWCCXGW-IJLUTSLNSA-N 223.316 1.979 0 50 BDAA O=C(O)c1cc(-c2ccc(F)nc2)c[nH]1 675082671 VEUBXKHPBPHIAW-UHFFFAOYSA-N 206.176 1.914 0 50 BDAA CNC(=O)c1nnc(-c2ccc(F)c(C)c2)[nH]1 1506419690 VJIBBFOECBGGSV-UHFFFAOYSA-N 234.234 1.279 0 50 BDAA O=C(O)Cc1cc2ccccc2oc1=O 1295992 SHJIXDKRFQBKCZ-UHFFFAOYSA-N 204.181 1.420 0 50 BDAA in-vitro CC(C)(C)OC(=O)N[C@@H](CC(=O)O)C1CC1 2386293 VGEUFFPHZNVSKU-QMMMGPOBSA-N 229.276 1.764 0 50 BDAA in-vitro Cc1[nH]ccc1C(=O)N1CCC[C@H](C2(O)CC2)C1 1772815824 YVCCFAXEQRGCBZ-NSHDSACASA-N 248.326 1.700 0 50 BDAA N[C@H]1CC[C@@](C(=O)O)(c2ccccc2)C1 5092268 SYYBCABUNCJCPM-JQWIXIFHSA-N 205.257 1.520 0 50 BDAA COC(=O)/C=C\I 14556351 SUQXOFVGKSUSSM-IHWYPQMZSA-N 211.986 1.108 0 50 BDAA CSc1nc(O)cc(=O)n1-c1ccccc1 18227440 XWXMISGGKRKDLW-UHFFFAOYSA-N 234.280 1.660 0 50 BDAA Cc1ccccc1CNCCN1CCOCC1 19370635 KDRNSAOTCOCKAR-UHFFFAOYSA-N 234.343 1.417 0 50 BDAA Nc1c(F)ccc(Br)c1N 169797823 SFORNKLUYLIFGZ-UHFFFAOYSA-N 205.030 1.753 0 50 BDAA COC(=O)c1cnc(C=Cc2cnn(C)c2)s1 1857529487 RGKZPIPJGSKDMG-UHFFFAOYSA-N 249.295 1.834 0 50 BDAA O=C(O)c1ccnc(C(F)(F)F)c1F 15442253 GOYPFNAZTPCXGS-UHFFFAOYSA-N 209.098 1.938 0 50 BDAA in-vitro CN[C@H]1[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]21 252586808 SSLHAXMFLXPQSV-BRPSZJMVSA-N 212.293 1.071 0 50 BDAA in-vitro c1cn(C[C@H]2CNCCO2)c(C2CCCC2)n1 1875244002 IAUWWJPDLRYNRU-GFCCVEGCSA-N 235.331 1.529 0 50 BDAA Cc1cnc([C@H](C)N2C[C@@H]3CN(C)C[C@]3(C)C2)o1 933735263 HCLRLKCPYFSDRN-SGMGOOAPSA-N 249.358 1.928 0 50 BDAA COC(=O)[C@@H]1[C@H](c2csc(=N)[nH]2)C1(C)C 1857783069 MWWGJAOKZDAZFH-BQBZGAKWSA-N 226.301 1.468 0 50 BDAA CC(C)OCCC(=O)N1CC[C@@](C)(C(=O)O)C1 236787510 YGWJMOUWOUUFAK-GFCCVEGCSA-N 243.303 1.125 0 50 BDAA Cc1nc[nH]c1CNC(=O)[C@H]1C[C@@H]1C1CC1 333074707 VRVOKYCOHRAKLN-ZJUUUORDSA-N 219.288 1.380 0 50 BDAA O=C(O)c1cccc(=O)n1Cc1ccccc1 113492395 HZEFWASVLRGDDY-UHFFFAOYSA-N 229.235 1.595 0 50 BDAA CN(C)CCNC(=S)Nc1cccc(F)c1 472805 SPBNDPCEIIPFIC-UHFFFAOYSA-N 241.335 1.674 0 50 BDAA COc1ccc(-c2ccn(CC(=O)O)n2)cc1 2567189 HRGBMNMEZRJNAK-UHFFFAOYSA-N 232.239 1.643 0 50 BDAA C[C@@H](c1ccccc1)N1C(=O)C=CC1=O 2568264 PWZXUQWQRVKGAH-VIFPVBQESA-N 201.225 1.673 0 50 BDAA CCc1ccc(CNC(=O)C(=O)NC(C)C)cc1 2993459 MHAPJAOWVQTOEI-UHFFFAOYSA-N 248.326 1.390 0 50 BDAA O=C(O)[C@@H]1CC(c2ccccc2Cl)=NO1 4504973 XBABASIBBODKAE-VIFPVBQESA-N 225.631 1.918 0 50 BDAA in-vitro O=c1[nH]cnc2ccc(Br)cc12 8647743 OVEISJPVPHWEHR-UHFFFAOYSA-N 225.045 1.686 0 50 BDAA in-vitro Cc1cc(=O)n2c(Nc3ccccc3)n[nH]c2n1 100904922 XBQOLVXZERBBHY-UHFFFAOYSA-N 241.254 1.470 0 50 BDAA CCC[C@@H]1COCCN1Cc1ncc[nH]1 65371545 OQNHKXRKHZRRNB-SNVBAGLBSA-N 209.293 1.411 0 50 BDAA Cc1cnn([C@H](C)[C@@H](C)N[C@H]2CCOC2=O)c1 252474520 GZGXKOGLFZPGNI-MXWKQRLJSA-N 237.303 1.046 0 50 BDAA NC[C@@H]1Cc2cccc(-c3ccc(N)nc3)c2O1 67769980 CUOHEPPLSJUIOM-NSHDSACASA-N 241.294 1.593 0 50 BDAA Nc1ccc(-n2ncc3cccnc32)cn1 65397482 NMCCHHSRKFSDCO-UHFFFAOYSA-N 211.228 1.398 0 50 BDAA CCn1cc(-c2cc(C(=O)OC)no2)c(C)n1 2552553 AKWZGWVVTNQAMB-UHFFFAOYSA-N 235.243 1.653 0 50 BDAA Cc1nnnn1Cc1cccc(OC(C)C)c1 123296762 QUAGSUWCKFPGFO-UHFFFAOYSA-N 232.287 1.817 0 50 BDAA NC(=O)Cn1c([C@@H]2CCCO2)nc2ccccc21 32498010 WVJSXIHGQAXSID-NSHDSACASA-N 245.282 1.373 0 50 BDAA C[C@H]1CN(C(=O)[C@@H](C)c2cccnc2)CCN1 237620628 XVNZIVOEWAFDQZ-QWRGUYRKSA-N 233.315 1.005 0 50 BDAA Cc1ccc(-c2nccn2[C@@H](C)C(N)=O)o1 71682170 INKJSZCGSAPQDN-QMMMGPOBSA-N 219.244 1.498 0 50 BDAA CN[C@@H]1CCCN(C(=O)/C=C/c2ccccn2)C1 133229885 HVHRZAVVEKFOOA-SBDDDAINSA-N 245.326 1.305 0 50 BDAA Nc1nc(C2CC2)nc(C(=O)O)c1Cl 82048866 KWAIHLIXESXTJL-UHFFFAOYSA-N 213.624 1.288 0 50 BDAA in-vitro NNc1ncc2c(n1)-c1ccccc1CC2 81947217 BHTIXIGOAAUTFV-UHFFFAOYSA-N 212.256 1.528 0 50 BDAA O=C(NCC1CC1)[C@@H]1[C@H]2[C@H]3[C@@H]4C[C@@H]5[C@H]3[C@H]5[C@H]4[C@H]21 239432960 WZVNWIOAJICPLB-YYGJXIANSA-N 229.323 1.517 0 50 BDAA COC(=O)[C@]1(NCc2ccccc2)CCOC1 95707508 IBXSKUQWJXJPDV-ZDUSSCGKSA-N 235.283 1.108 0 50 BDAA O=C(O)c1cnn2c(Br)ccnc12 95743088 VHIXWFNFHMASCM-UHFFFAOYSA-N 242.032 1.190 0 50 BDAA CC(C)(C)OC(=O)N1CCC(F)(F)[C@H](N)C1 98095587 QQCPPJQFZYGBHZ-SSDOTTSWSA-N 236.262 1.590 0 50 BDAA O=C1C[C@@H]2[C@H]3[C@@H]4[C@@H]5[C@H](CC[C@H]5[C@@H]13)[C@H]1C(=O)C[C@H]2[C@H]41 257358906 XDSGHOMNGGGLTA-MVTJOVLRSA-N 242.318 1.929 0 50 BDAA Nc1ncccc1CNC(=O)C[C@@H]1CC1(F)F 534635599 OBAJHYKDHYNSFW-MRVPVSSYSA-N 241.241 1.325 0 50 BDAA CCOc1ccccc1-c1nc(C(=O)O)nn1C 534578253 HYUCZEYLUJECJR-UHFFFAOYSA-N 247.254 1.579 0 50 BDAA Cc1cc2c[nH]nc2cc1[C@H]1CC[C@@H](CN)CN1 757210016 HCLMNDGTICJDNW-GXFFZTMASA-N 244.342 1.871 0 50 BDAA C[C@]1(O)c2cc(F)ccc2-n2ccnc21 685943878 GHQGIZZPRCHVPN-NSHDSACASA-N 204.204 1.581 0 50 BDAA O=C(O)[C@@H]1N(C(=O)C2CC2)CC12CCCC2 1875271028 RVBIITUFKCZYLQ-VIFPVBQESA-N 223.272 1.252 0 50 BDAA C=CC(=O)N1CC(=O)OC[C@H]1c1ccccc1 169408688 BCKQZXPULQCRNU-NSHDSACASA-N 231.251 1.299 0 50 BDAA O=C(NCC(F)(F)F)c1conc1C1CC1 280658503 AKKBDQJJNIFVKN-UHFFFAOYSA-N 234.177 1.844 0 50 BDAA CCc1cc(NC(=O)[C@H]2CCCO[C@H]2C)[nH]n1 192150034 UZZOLAZIYFJITD-WPRPVWTQSA-N 237.303 1.726 0 50 BDAA O=C1[C@H]2C[C@H]1CN(Cc1ccccc1)C2 100127708 DXLWDHDUFRJNJZ-RYUDHWBXSA-N 201.269 1.707 0 50 BDAA in-vitro COc1ccc2[nH]c(=O)c(C=O)cc2c1 9033365 CUYFVLXHUGFIPJ-UHFFFAOYSA-N 203.197 1.349 0 50 BDAA biogenic,in-vitro COc1ccc(C)nc1N1CC[C@@H](NC(C)=O)C1 1857678822 BCJJQQNLSDRHMD-LLVKDONJSA-N 249.314 1.113 0 50 BDAA OC[C@@H](Cc1ccccc1)N1CCCC1 164516743 BHXUQFUAJAYUGO-CYBMUJFWSA-N 205.301 1.686 0 50 BDAA in-vitro Cc1oc2ncnc(NCCN(C)C)c2c1C 5347082 YJRFVQHOTRVJSL-UHFFFAOYSA-N 234.303 1.813 0 50 BDAA CC(C)N1CCC(NC(=O)c2ccco2)CC1 12382559 HDXLOTPLOFHQLF-UHFFFAOYSA-N 236.315 1.882 0 50 BDAA Cc1cccc(CCCNS(C)(=O)=O)c1 13631997 POWOPYMQISKLLY-UHFFFAOYSA-N 227.329 1.477 0 50 BDAA Cc1cc(S(=O)(=O)O)c2ccccc2c1N 19336248 VIJSGCZQNSZBOC-UHFFFAOYSA-N 237.280 1.977 0 50 BDAA CCC(=O)N[C@@H](CC(=O)OC)c1ccncc1 225527898 GZVKRPSUEUINDT-JTQLQIEISA-N 236.271 1.212 0 50 BDAA COCCNC(=O)c1ccc(Cl)cc1F 12982171 GZFRLMZCIPOULN-UHFFFAOYSA-N 231.654 1.855 0 50 BDAA O=C([C@H]1CC12CCCCC2)N1C[C@H](O)C2(CC2)C1 334919018 MONVIOAFIKHOLD-NEPJUHHUSA-N 249.354 1.940 0 50 BDAA CN(C(=O)c1ccsc1)[C@H]1C[C@@H](C(=O)O)C1 659227880 HFMFQFXNVOPOFO-DTORHVGOSA-N 239.296 1.683 0 50 BDAA OCCN(CCO)Cc1ccc(Cl)cc1 280310 MKGGXTPUSBBBSN-UHFFFAOYSA-N 229.707 1.127 0 50 BDAA CCOc1ccc2c(N)nc(N)nc2c1OCC 406010 BDSMCJIJTNSCNV-UHFFFAOYSA-N 248.286 1.592 0 50 BDAA CCOc1cccc2cc(C(N)=O)c(=O)oc12 6702845 NDTVTJKUQWEJNF-UHFFFAOYSA-N 233.223 1.291 0 50 BDAA Cn1ccnc1-c1noc(-c2ccco2)n1 225596040 PBODNNPAPCOSSS-UHFFFAOYSA-N 216.200 1.730 0 50 BDAA COCC1(N[C@@H]2CCCNC2)CCCC1 67697006 BWUHPZNPLZPRRW-LLVKDONJSA-N 212.337 1.287 0 50 BDAA COCCCCC(=O)N1C[C@H](C)OC[C@H]1C 121041347 KXNLNQWEUPKJCU-MNOVXSKESA-N 229.320 1.439 0 50 BDAA Cc1ccc(NC(=O)NC[C@@H](C)O)cc1C 122314997 LXVWPIYSFJVPPM-SNVBAGLBSA-N 222.288 1.806 0 50 BDAA CCOC(=O)C1(O)CCC(F)(F)CC1 215619581 FDJXQOKTHGXQFB-UHFFFAOYSA-N 208.204 1.490 0 50 BDAA CCN(CC)c1nc(N)cc(-c2ccncc2)n1 215684183 ZEHLRNWRXPECMU-UHFFFAOYSA-N 243.314 1.967 0 50 BDAA CN(C[C@@H]1CCCN1C)C(=O)Nc1ccncn1 333886031 VXZKTSWRBACFSH-JTQLQIEISA-N 249.318 1.035 0 50 BDAA CCn1nncc1CN1CCC[C@](C)(F)C1 334549447 DVSSCKWFFHOAHJ-NSHDSACASA-N 226.299 1.622 0 50 BDAA O=S(=O)(Cc1ccccc1)[C@@H]1CCOC1 334903983 XNRYBRKRKYBNAJ-LLVKDONJSA-N 226.297 1.390 0 50 BDAA Cn1cccc1CN1CCCO[C@@H](CF)C1 335640844 AZSALESWBDYPBD-LBPRGKRZSA-N 226.295 1.586 0 50 BDAA CCc1ccc(C(=O)NCc2nnc(CC)o2)[nH]1 222558745 RCZKZXBQTJUPIJ-UHFFFAOYSA-N 248.286 1.453 0 50 BDAA Cc1csc([C@@H](C)NC(=O)c2nc[nH]n2)n1 87444667 CSBGUCYSJNZQKE-ZCFIWIBFSA-N 237.288 1.061 0 50 BDAA CCCCNC(=O)N1C[C@@H](C)[C@](O)(C(C)C)C1 91461331 JNTSPWAINFALBM-DGCLKSJQSA-N 242.363 1.835 0 50 BDAA CON(C)C(=O)[C@H]1C[C@@H]1c1ccc(F)cc1 143401169 XVNIFCWBPAUFNS-MNOVXSKESA-N 223.247 1.949 0 50 BDAA C[C@@H]1CCNC[C@@H]1NC(=O)OCc1ccccc1 96028718 WXHXHVNLQCUVFW-YPMHNXCESA-N 248.326 1.911 0 50 BDAA CC(C)[C@@H](CO)ONC(=O)OC(C)(C)C 258669660 XXWPIQOWHXVGMC-MRVPVSSYSA-N 219.281 1.460 0 50 BDAA CC[C@@H](OC)C(=O)N[C@@H]1CCC[C@H]2C[C@H]21 253393225 ISLCKBDTHDELRT-LNFKQOIKSA-N 211.305 1.716 0 50 BDAA COc1ccc(N[C@@H](C)[C@@H]2CCOC2)cn1 183860220 OEAQWMVLIQTNMT-VHSXEESVSA-N 222.288 1.927 0 50 BDAA COc1nc(N(C)CC(C)(C)CO)ncc1F 828655413 UFROUFDXUOCDIG-UHFFFAOYSA-N 243.282 1.079 0 50 BDAA CCCCNC(=O)N[C@@H](C)c1nccc(N)n1 585134905 OXQLKPPHJFQGQI-QMMMGPOBSA-N 237.307 1.219 0 50 BDAA CON(C)C(=O)[C@H]1CCc2ccccc2O1 498051075 KXBZCDJGDWILSE-LLVKDONJSA-N 221.256 1.400 0 50 BDAA Cc1nonc1CNC(=O)[C@H]1CC=CCC1 584891575 FVSHAQDUINICNF-VIFPVBQESA-N 221.260 1.351 0 50 BDAA Cn1cc(Cl)c(=O)c(F)c1Br 66322930 QGRQBLKTRVDTHW-UHFFFAOYSA-N 240.459 1.940 0 50 BDAA in-vitro CCc1ncc(CN[C@]23CCC[C@@H]2NCC3)o1 1775962358 HNAFMLDJWAZTNV-AAEUAGOBSA-N 235.331 1.611 0 50 BDAA CCNC1CN(C(=O)OC(C)(C)C)C1 39084826 ZXVCULTZOWFSRS-UHFFFAOYSA-N 200.282 1.215 0 50 BDAA in-vitro O=C(O)c1cc(C(F)(F)F)ncc1[N+](=O)[O-] 396123358 ZIZRULJVKRJODA-UHFFFAOYSA-N 236.105 1.707 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@H]2C[C@]2(C(=O)O)C1 95707328 OUTDFRNFTVGFRQ-CPCISQLKSA-N 227.260 1.328 0 50 BDAA in-vitro Cc1ccsc1-c1nccn1CCC(N)=O 1875247247 HMVFLJPDAHOUTN-UHFFFAOYSA-N 235.312 1.795 0 50 BDAA Cc1cc(C(=O)Nc2cccc(O)c2)no1 426275 GEFKRASWMFTFSQ-UHFFFAOYSA-N 218.212 1.941 0 50 BDAA in-vitro CC[C@@]12C[C@@H]1CN(C(=O)Cc1cc(C)no1)C2 1800412171 VXUBNSAILYLNOC-MFKMUULPSA-N 234.299 1.784 0 50 BDAA COc1cc(CC(=O)O)cc(OC)c1O 2566064 BQBQKSSTFGCRQL-UHFFFAOYSA-N 212.201 1.037 0 50 BDAA biogenic,in-vitro CC1(C)[C@H]2CC[C@@]13CS(=O)(=O)[N@@]1O[C@@]13C2 1857522658 GBBJBUGPGFNISJ-AYHFEMFVSA-N 229.301 1.100 0 50 BDAA COCCCNc1cc(Cl)ncn1 21982205 UJCCDUAZDDMWBM-UHFFFAOYSA-N 201.657 1.578 0 50 BDAA in-vitro c1ccc(CCCN2CCNCC2)cc1 22916571 LOJCUYCKDGYLJH-UHFFFAOYSA-N 204.317 1.524 0 50 BDAA in-vitro CCOC(=O)[C@@H]1CCC(=O)[C@@H](C(C)=O)C1 156801938 ZXZJORMCJNXQAB-RKDXNWHRSA-N 212.245 1.124 0 50 BDAA in-vitro Cc1ccc(N2C[C@@H](C(N)=O)CC2=O)c(C)c1 12404736 JRQLHHLLBJHUMK-JTQLQIEISA-N 232.283 1.142 0 50 BDAA COCCNC(=S)Nc1ccccn1 15906918 RFJWHLOMFDVSNL-UHFFFAOYSA-N 211.290 1.014 0 50 BDAA O=c1[nH]cnc2c(F)ccc(Br)c12 160091420 KJKYJJRBYPEFPB-UHFFFAOYSA-N 243.035 1.825 0 50 BDAA O=C1CSc2nnc(Cl)cc2N1 164747749 XYEHXVANTLBGQZ-UHFFFAOYSA-N 201.638 1.174 0 50 BDAA C[C@H]1CC2(CCN(C(=O)c3ncc[nH]3)CC2)CO1 1857692913 ZTLZWVATTVUCRW-JTQLQIEISA-N 249.314 1.441 0 50 BDAA CC(=O)NC[C@H]1CCC[C@@H](C(F)(F)F)O1 921585434 DTUNJXUCBDAHKW-SFYZADRCSA-N 225.210 1.623 0 50 BDAA CC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)O 399447 HLORMWAKCPDIPU-SNVBAGLBSA-N 241.674 1.472 0 50 BDAA in-vitro CC(C)(C)OC(=O)NCCC1CCNCC1 4202261 RQRMFFGCUUGYPC-UHFFFAOYSA-N 228.336 1.901 0 50 BDAA in-vitro O=C(O)[C@@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C21CCCC1 100758713 CEEWFKXHCKFINM-IMSYWVGJSA-N 236.267 1.764 0 50 BDAA CN1CCC(N(C)CCC[C@@H]2CCCO2)CC1 32547752 ABWYYHOOAAJGIN-CQSZACIVSA-N 240.391 1.972 0 50 BDAA CO[C@H]1CCCN(CCCn2ccnc2)C1 182748991 MMGLONDXLKWPQQ-LBPRGKRZSA-N 223.320 1.384 0 50 BDAA COCc1nnc(NC(=O)C(C)C)s1 150320 SVSLAKYMHSLFNF-UHFFFAOYSA-N 215.278 1.279 0 50 BDAA COc1cccc(OC(=O)N2CCOCC2)c1 152088 CHPPBDVTQXINHC-UHFFFAOYSA-N 237.255 1.526 0 50 BDAA CCOc1ccc([C@]2(C)CC(=O)NC(=O)N2)cc1 517800 PXZIWHBRZSGOIG-ZDUSSCGKSA-N 248.282 1.530 0 50 BDAA biogenic CCOC(=O)[C@H]1O[C@]1(C)c1ccccc1 1641697 LQKRYVGRPXFFAV-ZYHUDNBSSA-N 206.241 1.864 0 50 BDAA endogenous,in-man CCCNC(=O)C(=O)Nc1ccc(OC)cc1 2993340 HWCYFZKCKWAIFC-UHFFFAOYSA-N 236.271 1.160 0 50 BDAA Cc1cccc(C[C@H]2CN[C@H](C(=O)O)C2)c1 4241376 OZNJNIZYLUDCFQ-NEPJUHHUSA-N 219.284 1.600 0 50 BDAA CCCNC(=O)N1CCN(CCC)CC1 6700073 OSXLISOWHUKBHV-UHFFFAOYSA-N 213.325 1.134 0 50 BDAA OC[C@@H]1[C@H](CO)[C@H]2C=C[C@H]1[C@@]13C=C[C@@]21CC=CC3 104286617 JVPCDHCRCSVLAW-GEONZQJFSA-N 244.334 1.912 0 50 BDAA CNC(=O)c1ccc(N)c(Br)c1 66134023 DHSFXBYRZVYDHE-UHFFFAOYSA-N 229.077 1.391 0 50 BDAA CCOC(=O)[C@@H]1NC(=O)C[C@H]1c1ccccc1 110777 MWCKXXFBEHXSLU-CMPLNLGQSA-N 233.267 1.222 0 50 BDAA biogenic O=C(O)C[C@@]1(C(=O)O)CCc2ccccc21 39255377 LUVIQIGKOIMWIG-LBPRGKRZSA-N 220.224 1.430 0 50 BDAA CC[C@@H](C)OCC(=O)N[C@H]1CC[C@H](CO)CC1 133304134 KVXRMFDJWFZLOW-UTUOFQBUSA-N 243.347 1.469 0 50 BDAA OC1CN(c2ccnc(C(F)(F)F)c2)C1 287836001 KZASSUSWRAQGKX-UHFFFAOYSA-N 218.178 1.281 0 50 BDAA CCOC(=O)c1cn2c(n1)C(=O)CCC2 45027513 CVVJKAVMOSBVDK-UHFFFAOYSA-N 208.217 1.036 0 50 BDAA CCOC(=O)CCC1(C)C(=O)CCCC1=O 44126011 FSTBTXUHLQHFEH-UHFFFAOYSA-N 226.272 1.658 0 50 BDAA CCOC(=O)c1c(O)nc2c(c1O)CCC2 147726651 RNKUOZOEQFYJKI-UHFFFAOYSA-N 223.228 1.158 0 50 BDAA c1cncc(Cn2ccnc2[C@H]2CCCNC2)c1 96032249 YKLCLDVSMQDSLG-ZDUSSCGKSA-N 242.326 1.793 0 50 BDAA CC(C)(C)OC(=O)N1CC2(CC2)[C@H]1C(=O)O 238176195 VEXHVXDUXUEPFT-SSDOTTSWSA-N 227.260 1.471 0 50 BDAA CCCCn1ncnc1-c1ccn(CC)c(=O)c1 91504716 YHNJYOHBHNZUKV-UHFFFAOYSA-N 246.314 1.927 0 50 BDAA c1cc(-c2nnnn2CC2CCCCC2)no1 2325873938 ZPDKJSMKBXCWKB-UHFFFAOYSA-N 233.275 1.908 0 50 BDAA CC[C@@H]1CNS(=O)(=O)c2ccccc2O1 396142418 QFYQMKSFBXIBNM-MRVPVSSYSA-N 227.285 1.136 0 50 BDAA O=C(NCCCc1ccccc1F)[C@H]1C=CCN1 827690944 ZOWSRUNRRYKNJU-CYBMUJFWSA-N 248.301 1.403 0 50 BDAA Cc1ccc(S(=O)(=O)[C@H]2CCOC2)cc1C 585136389 DKUOQEWEPPRSAW-LBPRGKRZSA-N 240.324 1.866 0 50 BDAA N[C@H]1CC[C@@H](n2cnc3cccnc3c2=O)CC1 670462008 LNJHEVTZCOHSCD-AOOOYVTPSA-N 244.298 1.234 0 50 BDAA COC(OC)c1cnc2c(c1)OCCO2 66054344 JXCKHIXCZFWYSD-UHFFFAOYSA-N 211.217 1.144 0 50 BDAA in-vitro Cc1[nH]nc(C(=O)O)c1NC(=O)OC1CCC1 952878390 DFOPFLJSJDVKNT-UHFFFAOYSA-N 239.231 1.517 0 50 BDAA CN(C)c1nnc(CSC2CCC2)o1 1875291971 RROPDNBWWHUCLL-UHFFFAOYSA-N 213.306 1.921 0 50 BDAA O=C1NCc2ccc(C(=O)N3CCCC3)cc2N1 1776005529 DEERVHZSSUOCPD-UHFFFAOYSA-N 245.282 1.558 0 50 BDAA C=CC(=O)NCc1ccc2c(c1)C[C@H](C)O2 1356519470 CZHBKVGJWVMFDI-VIFPVBQESA-N 217.268 1.812 0 50 BDAA Cc1cn(C)nc1CN1CCCCC[C@H](N)C1 723975815 JBYPIGQXDKQXFQ-LBPRGKRZSA-N 236.363 1.432 0 50 BDAA C[C@H]1C[C@@H](N)CN(C(=O)OC(C)(C)C)C1 84237588 PLLHWQMECGKRCY-DTWKUNHWSA-N 214.309 1.591 0 50 BDAA in-vitro CC(C)c1nnc(CN[C@@H](C)[C@@H]2CCCO2)o1 170077393 MYRFCVAHGULKFD-UWVGGRQHSA-N 239.319 1.850 0 50 BDAA CC(=O)c1sccc1OCC1(CO)COC1 170598574 HZRNAKPGPOOZEN-UHFFFAOYSA-N 242.296 1.338 0 50 BDAA CCn1cc(OCCN2CCCCC2)cn1 170598616 UTSJBIXGWRQFBK-UHFFFAOYSA-N 223.320 1.768 0 50 BDAA Cc1cc(CN[C@@H](C(=O)O)C(C)C)cc(C)n1 1594304266 UUVTWVWAZHTFGR-GFCCVEGCSA-N 236.315 1.897 0 50 BDAA CCO[C@@H]1C[C@H]1C(=O)Nc1cnccc1C 171528749 PMBHNEMGGQTQHZ-MWLCHTKSSA-N 220.272 1.754 0 50 BDAA CC[C@@H](O)CNC1(c2noc(C)n2)CCC1 120372525 CGZDYAFPMCWCJI-SECBINFHSA-N 225.292 1.118 0 50 BDAA CC1=NN(c2ccccc2)C(=O)[C@@H]1CC(=O)O 19152828 JTIDZRGQFNZRIR-SNVBAGLBSA-N 232.239 1.500 0 50 BDAA O=C(NCc1ncc[nH]1)N1CCC(F)(F)CC1 1211011425 VOZZQIUCKKZACA-UHFFFAOYSA-N 244.245 1.350 0 50 BDAA O=C(NC[C@H]1CCCC1(F)F)c1cc[nH]n1 334529516 RDDKTUBAYJFSLL-SSDOTTSWSA-N 229.230 1.575 0 50 BDAA Cc1cc(=O)cc(C(=O)N2CC=C[C@@H]2C(C)C)o1 1857690772 SGYOSFFBXBMLJA-GFCCVEGCSA-N 247.294 1.985 0 50 BDAA c1nc(-c2csc(N3CCOCC3)n2)co1 1615616358 ZAOMEFOYHHUCQO-UHFFFAOYSA-N 237.284 1.635 0 50 BDAA CC(C)(C)OC(=O)NC[C@@]1(F)CC[C@@H](N)C1 1775955602 JTDAYWMMWSMPCM-LDYMZIIASA-N 232.299 1.731 0 50 BDAA Cn1cc(C=O)c2c(C(=O)O)cccc21 11919634 SRFWEFONCCXCRI-UHFFFAOYSA-N 203.197 1.689 0 50 BDAA biogenic CNC(=O)c1ccc(N[C@H]2C[C@H]3CC[C@H]2C3)nn1 225326139 KRSFCFNWXNMAFX-QXEWZRGKSA-N 246.314 1.437 0 50 BDAA O=C(O)c1ccc(-c2ccccn2)nc1 3651016 LWMHPOLRJIRLPN-UHFFFAOYSA-N 200.197 1.842 0 50 BDAA in-vitro CC[C@H](N)C(=O)N(C[C@@H]1C[C@@H]1C)C(C)C 118967687 INTCXZSOEZECBY-DCAQKATOSA-N 212.337 1.617 0 50 BDAA CC[C@H](O)CN1CCCC[C@H](COC)C1 253397670 LCSHZTZWSHPGAN-RYUDHWBXSA-N 215.337 1.506 0 50 BDAA C[C@@](O)(c1cccnc1)[C@](C)(O)c1cccnc1 32148839 VVMJKASGEROCDA-ZIAGYGMSSA-N 244.294 1.592 0 50 BDAA CCOC(=O)[C@@H](C(=O)O)c1ccccc1 88562 INQWZSLKTMTMSK-SECBINFHSA-N 208.213 1.418 0 50 BDAA in-vitro Cc1cc(C)nc(N2CCC(C(=O)O)CC2)n1 154381 HKGJIAQYOSHPHU-UHFFFAOYSA-N 235.287 1.394 0 50 BDAA CSc1ccccc1NS(C)(=O)=O 610197 RXOIEQIJSHLDGH-UHFFFAOYSA-N 217.315 1.780 0 50 BDAA CCC[C@@H](C(=O)OCC)C(=O)C(=O)OCC 1696786 FQQZGZZZSPUFKV-MRVPVSSYSA-N 230.260 1.098 0 50 BDAA CSc1nc(C)cc(SCCO)n1 1786720 GDTOYCBXTAPUPN-UHFFFAOYSA-N 216.331 1.591 0 50 BDAA CCCNC(=O)C(=O)Nc1ccccc1OC 2993383 IKAXRXCVGWBGIV-UHFFFAOYSA-N 236.271 1.160 0 50 BDAA CCc1nnc2sc(-c3cccc(N)c3)nn12 4414580 BMZLSIKQZVEEEV-UHFFFAOYSA-N 245.311 1.997 0 50 BDAA Cc1cccc(O[C@H]2CCS(=O)(=O)C2)c1 4791393 ZKRXKHFSPLYTON-NSHDSACASA-N 226.297 1.561 0 50 BDAA O=C(O)c1ccccc1CSc1nnc[nH]1 8671478 JVHKRPSXLPNVSP-UHFFFAOYSA-N 235.268 1.795 0 50 BDAA COC(=O)[C@H](C)N(C)Cc1ccccc1 59798394 ICLIPUDSQHQCDK-JTQLQIEISA-N 207.273 1.680 0 50 BDAA Nc1n[nH]c2cc(Br)cnc12 66054380 GORWCQUHVRKSTN-UHFFFAOYSA-N 213.038 1.303 0 50 BDAA in-vitro Oc1nncc(N2CCCC2)c1-c1ccn[nH]1 67821554 CCNKWFKPNFDFEL-UHFFFAOYSA-N 231.259 1.173 0 50 BDAA CC[C@@H](C)N(C(=O)CCN)C1CCCC1 65409493 ZUENPHWKXCZSEH-SNVBAGLBSA-N 212.337 1.905 0 50 BDAA Nc1c(Br)cc(F)cc1C=O 116550413 MWMYTVAARTWSIF-UHFFFAOYSA-N 218.025 1.983 0 50 BDAA c1nn[nH]c1SC[C@H]1C[C@H]2CC[C@H]1O2 428189044 INOQXMAHTDXXQY-BWZBUEFSSA-N 211.290 1.464 0 50 BDAA Cc1nc(-c2cccc(OC[C@@H]3CO3)c2)no1 144849318 WXXPOOKCGWGIHD-LLVKDONJSA-N 232.239 1.823 0 50 BDAA O=Cc1cc(Br)c2c(c1)OCO2 3190145 LFWAGNRBILVLBC-UHFFFAOYSA-N 229.029 1.990 0 50 BDAA biogenic,in-vitro C[C@H]1CCN(C(=O)C2CCCC2)[C@H](C(=O)O)C1 125321192 ADJJTLYSRDRUFJ-ONGXEEELSA-N 239.315 1.888 0 50 BDAA CC(=O)NS(=O)(=O)Cc1cccc(Cl)c1 253432869 PGDVMFXXXNLZLD-UHFFFAOYSA-N 247.703 1.306 0 50 BDAA COCc1nnc(S)n1-c1cccc(F)c1 6397606 UBARPORZAXHHJY-UHFFFAOYSA-N 239.275 1.842 0 50 BDAA C[C@]1(C(=O)N2CC[C@@]3(CCOC3)C2)CCOC1 334585503 ILXYISIQSXRRMJ-QWHCGFSZSA-N 239.315 1.052 0 50 BDAA CC/C=C/CC(=O)N1CCCn2cncc2C1 72172934 BFOCZTNQADWUCX-ONEGZZNKSA-N 233.315 1.972 0 50 BDAA O=C(Cc1cccnc1)NCCc1cscn1 219902569 FMBUBCRRAGRNSC-UHFFFAOYSA-N 247.323 1.440 0 50 BDAA CN1CCN(Cc2ccc(Cl)o2)C[C@@H]1CO 215586193 DIYSCHBLAKPKQI-SECBINFHSA-N 244.722 1.041 0 50 BDAA COC[C@@H](O)CN(C)[C@@H]1C[C@@H](C)C[C@@H](C)C1 239359622 AEXZOQLIHGGEOU-LOWDOPEQSA-N 229.364 1.750 0 50 BDAA CCCNC(=O)c1c(N)c2ccccc2[nH]c1=O 136369259 BKKKTXBXPJMUED-UHFFFAOYSA-N 245.282 1.250 0 50 BDAA O=C1Cc2c(ncc(Cl)c2Cl)N1 44712690 RVBQLMVNUYCDTF-UHFFFAOYSA-N 203.028 1.883 0 50 BDAA O=C1NC[C@H](c2ccccc2)[C@@]12CCCNC2 44136833 KIALTMINMJWBTC-OCCSQVGLSA-N 230.311 1.270 0 50 BDAA CCCN1CCN(c2ccc(C(C)=O)cn2)CC1 178879492 RHZGPSGLYDQOIN-UHFFFAOYSA-N 247.342 1.816 0 50 BDAA COc1nccc(C=O)c1C(F)(F)F 238424398 YMCXKUVXOOIBAX-UHFFFAOYSA-N 205.135 1.922 0 50 BDAA C[C@@H]1[C@@H](N2CN=C(NC#N)NC2)CCC[C@H]1C 239125192 KBRVFFZMPAKAAL-VWYCJHECSA-N 235.335 1.058 0 50 BDAA O=C1C[C@H](c2c[nH]c3ccc(F)cc23)C(=O)N1 90557920 MXKLDYKORJEOPR-MRVPVSSYSA-N 232.214 1.437 0 50 BDAA in-vitro O=C1N[C@@H]2[C@@H]1[C@H]1c3ccccc3[C@H]2[C@@H]2C[C@H]12 248002420 RENOCYNINGFNNH-FRTGSEIKSA-N 211.264 1.632 0 50 BDAA COCC1(CC(=O)N2C[C@@H]3C[C@H]3C2)CC1 628519472 XQRBGADJRVYPEL-UWVGGRQHSA-N 209.289 1.281 0 50 BDAA CC(C)[C@H](NC(=O)c1cn[nH]c1)c1nccn1C 534640955 WLBPSGFUHXVICA-JTQLQIEISA-N 247.302 1.270 0 50 BDAA COCc1noc(CN[C@H]2CCCSC2)n1 534586719 OGRUUGUQGLWWGU-QMMMGPOBSA-N 243.332 1.201 0 50 BDAA Cc1cnc([C@@H](C)NC(=O)c2ccn(C)c2C)[nH]1 534674575 SHEQPFVKXIPMQF-SECBINFHSA-N 246.314 1.856 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H](F)C2(CNC2)C1 238197340 PDGVUHNUVHLXBB-QMMMGPOBSA-N 230.283 1.165 0 50 BDAA c1csc(-c2nccn2[C@@H]2CCCNC2)n1 1940194810 SZHDIWHEBCKIPR-SECBINFHSA-N 234.328 1.931 0 50 BDAA C[C@@H](NC(=O)c1cc(C2CC2)[nH]n1)c1cn[nH]c1 270447218 KLVLZXWROVCCJE-SSDOTTSWSA-N 245.286 1.501 0 50 BDAA Cc1cc(CN=c2[nH]nc3n2CCCC3)sn1 1875284170 PIMIIYVGPPZNKB-UHFFFAOYSA-N 249.343 1.413 0 50 BDAA CCc1cnc(N)nc1NC[C@H]1CCCCO1 1704310535 ZVKXQUZNPFNMRO-SNVBAGLBSA-N 236.319 1.602 0 50 BDAA C=CC(=O)NCc1cccc(OCCOC)c1 1776000327 XXSVAJOLBHFMDT-UHFFFAOYSA-N 235.283 1.514 0 50 BDAA CCc1cc(N[C@H]2CC[S@](=O)C2)nc(C)n1 393736080 BOSZRUWQWCRCKN-QFYYESIMSA-N 239.344 1.280 0 50 BDAA C[C@H]1OCCC[C@@H]1C(=O)N1CCc2ccncc21 276918897 YLPLBCAAMHHARM-PWSUYJOCSA-N 246.310 1.786 0 50 BDAA C[C@@H](CO)NC(=O)Nc1ccnn1C(C)(C)C 190453533 LTOQMAVVYCARGB-QMMMGPOBSA-N 240.307 1.140 0 50 BDAA CC(=O)NCc1cccc2nsnc12 1471836004 BITFYFSDSOVNRA-UHFFFAOYSA-N 207.258 1.327 0 50 BDAA CN1C[C@@H](n2ccnc2-c2cnc[nH]2)CCC1=O 1875244581 VEOFADCOKSUTAW-VIFPVBQESA-N 245.286 1.067 0 50 BDAA CN(C)C[C@@H]1OCCN[C@H]1c1ccccc1 1800411970 RMPHXJOVWFQVRD-STQMWFEESA-N 220.316 1.278 0 50 BDAA CO[C@@H]1CCC[C@@]12CCCN(S(C)(=O)=O)C2 1704297986 ZIFBRHDVPIDWLR-MNOVXSKESA-N 247.360 1.227 0 50 BDAA CCN(CC)Cn1nnc2ccccc21 1717603 QCBPLHSUOPIPBO-UHFFFAOYSA-N 204.277 1.731 0 50 BDAA O=C(O)c1ccnc(N2CCCCC2)c1 2527394 PYHYIVXTQSCHDX-UHFFFAOYSA-N 206.245 1.770 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1C[C@@H](F)C[C@@H]1C(=O)O 6882677 YGWZXQOYEBWUTH-NKWVEPMBSA-N 233.239 1.419 0 50 BDAA in-vitro O=C1CCCCN1C(=O)c1ccccc1 14658052 PVMZXJZFHJJNSX-UHFFFAOYSA-N 203.241 1.839 0 50 BDAA in-vitro CS(=O)(=O)c1nccn1CC1(Cl)CC1 1875280840 BGBJBXHRYURNMC-UHFFFAOYSA-N 234.708 1.058 0 50 BDAA Cc1cccc(N2CCN(CCCN)CC2)c1C 11805320 YIYMSNMOTSGECP-UHFFFAOYSA-N 247.386 1.774 0 50 BDAA CCn1ncc(C(=O)O)c1Br 162124684 LJQXKXBJKGNSSG-UHFFFAOYSA-N 219.038 1.364 0 50 BDAA O=C(O)[C@@H]1CCN(Cc2ccccc2)C1=O 11890600 XRKSEEMBEXHDLZ-SNVBAGLBSA-N 219.240 1.120 0 50 BDAA in-vitro CCc1ccc(CN2CCNCC2)cc1 19735210 FUHWWXRPMBXPNY-UHFFFAOYSA-N 204.317 1.654 0 50 BDAA in-vitro FC(F)(F)c1cccc(-c2nnn[nH]2)c1 4686339 KWSLGOVYXMQPPX-UHFFFAOYSA-N 214.150 1.886 0 50 BDAA in-vitro CCC(CC)(CNC(=O)[C@@H]1CCOC1)C(=O)O 137630350 CPZYACODHRBATC-SECBINFHSA-N 243.303 1.030 0 50 BDAA Fc1ccccc1OCCN1CCOCC1 19637838 ICXLISLPLJMRBR-UHFFFAOYSA-N 225.263 1.537 0 50 BDAA C[C@@H](N)[C@H](O)c1ccc(Br)cc1 20216880 CLWNDLFWAFLCSS-MUWHJKNJSA-N 230.105 1.830 0 50 BDAA in-vitro C[C@@H](CF)NC(=O)c1ccc(C2CC2)nc1O 820427162 CIIVJPCJBPORNP-ZETCQYMHSA-N 238.262 1.752 0 50 BDAA CN1CCCN(C(=O)c2cccs2)CC1 6698816 YKKQINWQOJOKIP-UHFFFAOYSA-N 224.329 1.526 0 50 BDAA CC(C)CN(CC(C)C)S(C)(=O)=O 1460419 QGBCJVDWVFQBDN-UHFFFAOYSA-N 207.339 1.560 0 50 BDAA O=C(O)CN(C(=O)CC1CC1)C1CCC1 655594183 MMZDVRKXEWNBMZ-UHFFFAOYSA-N 211.261 1.252 0 50 BDAA O=C(O)CSc1nncc2ccccc12 155585 PALYUVYEAVDKLW-UHFFFAOYSA-N 220.253 1.807 0 50 BDAA COc1ccc(OCC(=O)N2CCCC2)cc1 260897 GUCYVPQQEXMWSA-UHFFFAOYSA-N 235.283 1.696 0 50 BDAA CC(C)CN1C[C@@H]1C(=O)NCc1ccccc1 2464421 ZUFUDKQKYLXYMI-JBZHPUCOSA-N 232.327 1.643 0 50 BDAA COc1ccccc1OC1CCNCC1 2513143 VHXAVSKIFOOMGB-UHFFFAOYSA-N 207.273 1.826 0 50 BDAA in-vitro Cc1ccc(CNC(=O)C(=O)NCC(C)C)cc1 2967147 FZFNTMUFYDRQMW-UHFFFAOYSA-N 248.326 1.383 0 50 BDAA O=C(CSc1ccccn1)Nc1ncccn1 4535515 BFVHFSWARGLBKK-UHFFFAOYSA-N 246.295 1.602 0 50 BDAA NC(=O)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1 4998916 JNNYTNHFICLHRP-SSDOTTSWSA-N 238.674 1.178 0 50 BDAA COCCC(=O)NCc1cc(C)c(O)c(C)c1 225536935 LHZYOCNQMBHRDG-UHFFFAOYSA-N 237.299 1.662 0 50 BDAA C(CN1CCOCC1)N[C@H]1C[C@H]2CC[C@H]1C2 100424770 OMPIQMHVMCZJSO-AVGNSLFASA-N 224.348 1.097 0 50 BDAA Nc1ccc(C=O)nc1Br 307452718 WOBLDFYWWYLQQM-UHFFFAOYSA-N 201.023 1.239 0 50 BDAA COc1cc(Cn2nnc(C3CC3)n2)ccn1 328917853 RZNVQZQTKQJFRM-UHFFFAOYSA-N 231.259 1.002 0 50 BDAA COC(=O)CSc1cnc2ccccc2n1 168219 FFNDQVKOWUSXQC-UHFFFAOYSA-N 234.280 1.895 0 50 BDAA Cc1ccccc1NC(=O)c1c(C)nn(C)c1O 39381918 PCKBLMHZPWXRRL-UHFFFAOYSA-N 245.282 1.995 0 50 BDAA Cc1cc(=O)[nH]c(Nc2nc3ccccc3[nH]2)n1 8652428 IPWAAMAWIAQLHF-UHFFFAOYSA-N 241.254 1.698 0 50 BDAA in-vitro CC(=O)[C@H]1[C@@H](CC(=O)O)C(C)(C)OC1(C)C 214074731 HBEVASDIEQDACS-SCZZXKLOSA-N 228.288 1.870 0 50 BDAA COCC1(C(=O)Nc2cncc(F)c2)CCC1 284559629 DYHYRCWMMMNOET-UHFFFAOYSA-N 238.262 1.976 0 50 BDAA CN1C(=O)CNc2ccc(Br)cc21 214515138 IGSLUAVKYIONOZ-UHFFFAOYSA-N 241.088 1.837 0 50 BDAA COCCNC(=O)Cc1ccc(Cl)cc1F 71754863 AOUGOTSDYSZGJU-UHFFFAOYSA-N 245.681 1.784 0 50 BDAA C[C@@H]1[C@@H](NC(=O)[C@@H]2CCC(=O)N2)CCC[C@H]1C 239667950 BSGCOOLWOKFLMO-RCWTZXSCSA-N 238.331 1.206 0 50 BDAA COc1ccccc1C[C@H]1CCCN1CC(=O)O 237288830 XBSUFQLNSCVFPY-GFCCVEGCSA-N 249.310 1.787 0 50 BDAA CC1(C)CC(N[C@@H]2C[C@H]3CCCCN3C2=O)C1 334520560 ZWBORMJMSHKXBX-VXGBXAGGSA-N 236.359 1.918 0 50 BDAA CC[C@H]1CN(c2ncc(F)cn2)CCS1 334803002 BUCNFQBUSALHPX-VIFPVBQESA-N 227.308 1.948 0 50 BDAA O=C(O)c1cn2ccc(Br)cc2n1 40447989 HKOPWQHBKVSTHO-UHFFFAOYSA-N 241.044 1.795 0 50 BDAA CC(C)[C@H](NC(=O)c1ccnc(F)c1)C(=O)O 225929089 WIBGSNMMXGTJLL-VIFPVBQESA-N 240.234 1.060 0 50 BDAA CC(C)(C)OC(=O)N1CCn2c(cnc2N)C1 238149842 XBCYFOLVZADCQU-UHFFFAOYSA-N 238.291 1.216 0 50 BDAA CC1(CCCC(F)(F)[S@@](=O)O)OCCO1 98042890 VAMAXKMJDCYYTB-UHFFFAOYSA-N 244.259 1.734 0 50 BDAA O=Cc1nccc(Br)c1F 143868956 QDSZNUHQAFSZCE-UHFFFAOYSA-N 203.998 1.796 0 50 BDAA Cc1cc(N(C)Cc2c(C)n[nH]c2C)nc(N)n1 92077054 OIUIKRZTBGOWLV-UHFFFAOYSA-N 246.318 1.344 0 50 BDAA C[C@@H]1CCC[C@H](OCC(=O)N(C)CC(=O)O)C1 237421452 HIPYYPQUEPAWOX-ZJUUUORDSA-N 243.303 1.125 0 50 BDAA COc1c(CO)ccnc1C(F)(F)F 238385757 GWANITLQHBCEGT-UHFFFAOYSA-N 207.151 1.601 0 50 BDAA C[C@H](C(=O)N1CCC(C(=O)O)CC1)C(C)(C)C 299752400 TZNUYMVOTLTJNK-SECBINFHSA-N 241.331 1.992 0 50 BDAA Cc1cccc(CCN2C[C@@H]3CC[C@H](C2)[C@@H]3N)n1 534675267 SZYCBGSDJYHKQW-NHAGDIPZSA-N 245.370 1.602 0 50 BDAA CCn1nccc1-c1ccc(OCC(N)=O)cc1 534675310 QQMGHSRIUIYSTM-UHFFFAOYSA-N 245.282 1.434 0 50 BDAA CCOC(=O)CC(=O)N1CCCSC1=S 725376405 WBYNTPRCBQKLFS-UHFFFAOYSA-N 247.341 1.190 0 50 BDAA c1ccn2c(CCCN[C@H]3CCOC3)nnc2c1 584884702 WDKINEQLJBQXQB-NSHDSACASA-N 246.314 1.040 0 50 BDAA O[C@@H](CN[C@@H]1CCCSC1)c1ccco1 163970142 YLSIFOSJOWRYNU-ZJUUUORDSA-N 227.329 1.798 0 50 BDAA Cc1cnc(N2CCC[C@@]3(CCO3)CC2)nc1 1776005490 JTSXCFCLEXEKOA-ZDUSSCGKSA-N 233.315 1.934 0 50 BDAA Nc1nccnc1-c1nc2cc(F)cc(F)c2[nH]1 163916628 BNZMNUAPIRBGKL-UHFFFAOYSA-N 247.208 1.880 0 50 BDAA C[C@H]1CNC[C@H](NC(=O)OC(C)(C)C)C1 84237601 CNALVHVMBXLLIY-RKDXNWHRSA-N 214.309 1.509 0 50 BDAA in-vitro OCc1cc(I)ccn1 168718474 CBPDZESDLAXZIH-UHFFFAOYSA-N 235.024 1.179 0 50 BDAA O=C(O)CCCCNC(=O)[C@H]1C[C@H]1C1CC1 195549141 NROVRJWVBIBZHY-UWVGGRQHSA-N 225.288 1.404 0 50 BDAA CCOC(=O)c1c(NC(=O)C(F)F)ccn1C 585125280 MLOQJLYXCBHSPI-UHFFFAOYSA-N 246.213 1.405 0 50 BDAA NOCc1c(F)c(F)c(F)c(F)c1F 1564467 UOISMTPJFYEVBW-UHFFFAOYSA-N 213.105 1.772 0 50 BDAA in-vitro C/C=C/CN1C(=O)c2ccccc2C1=O 2173786 PMUYLAJCELXRCO-NSCUHMNNSA-N 201.225 1.859 0 50 BDAA C[C@@]1(c2ccccc2)CN(CC(=O)O)CCO1 237533520 BFDFNJBHYPFXRD-ZDUSSCGKSA-N 235.283 1.319 0 50 BDAA O[C@H]1CN(Cc2cc(C3CC3)on2)C[C@@H]1F 1615751257 NCLJMLLRTTZONS-UWVGGRQHSA-N 226.251 1.067 0 50 BDAA CC(F)(F)C1(C(=O)NC2CC3(C2)C[C@H]3N)CC1 1614690601 DJTAANNZZXFKBO-JKDSDDBFSA-N 244.285 1.418 0 50 BDAA O=[S@@]1CCC[S@](=O)C1c1ccccc1 12432970 AJALSSLXGSQSTE-FTNCPSPGSA-N 228.338 1.586 0 50 BDAA Cc1ccccc1[C@@H](CN)N1CCOCC1 19201751 LIARICFYQNWNPY-CYBMUJFWSA-N 220.316 1.327 0 50 BDAA CCOC(=O)C(=O)c1ccc(Cl)nc1 12359619 HRFPVENOVYSKHE-UHFFFAOYSA-N 213.620 1.481 0 50 BDAA in-vitro CN(C(=O)OC(C)(C)C)[C@H]1CCNC1 4290581 XYKYUXYNQDXZTD-QMMMGPOBSA-N 200.282 1.215 0 50 BDAA in-vitro O=C(N[C@H]1C[C@@H](C(=O)O)[C@@H]2C[C@H]12)[C@H]1CC=CCC1 923204323 NEXODUPTPIENOG-MJDLHHQISA-N 249.310 1.568 0 50 BDAA CN1CCN(C(=O)c2cccc(Cl)c2)CC1 19535713 JMCVROBSFMMHPI-UHFFFAOYSA-N 238.718 1.728 0 50 BDAA Cc1nc([C@@H]2CN(C[C@@H]3C[C@H]3C)CCO2)n[nH]1 408360507 VEDAMFDWKYULJI-MIMYLULJSA-N 236.319 1.142 0 50 BDAA CCNC(=O)N(C)c1ncccc1OC 2325798017 HIKFAMUPSKUGCY-UHFFFAOYSA-N 209.249 1.256 0 50 BDAA CCOC(=O)[C@H]1CC[C@@H](C(=O)OCC)C1 115383104 JQQVLBVQBKQHGD-DTORHVGOSA-N 214.261 1.529 0 50 BDAA CC(=O)N[C@H]1C(=O)N(C(C)C)c2ccccc21 100172290 YQYLITQIPWKMOV-GFCCVEGCSA-N 232.283 1.619 0 50 BDAA CC[C@H](COC)n1cc(-c2ccncc2)nn1 2325772799 KVZSNVPHIXMBGP-LLVKDONJSA-N 232.287 1.938 0 50 BDAA C[C@H](Oc1ccc2ccc(=O)oc2c1)C(=O)O 133271 IUZWIMVGNUDMDH-ZETCQYMHSA-N 234.207 1.645 0 50 BDAA biogenic C[C@H](Cn1nnc2ccccc21)C(=O)O 192750 DQDZZJOQSXHOES-SSDOTTSWSA-N 205.217 1.152 0 50 BDAA O=C1C=C(Cl)C(=O)N1c1ccccc1 369833 ZKKDYLHSRWLPSP-UHFFFAOYSA-N 207.616 1.683 0 50 BDAA Cc1ccc(CNC(=O)c2cnccn2)cc1 474725 NVVMZNMAMDVIFQ-UHFFFAOYSA-N 227.267 1.715 0 50 BDAA C[C@@H]1CC(=O)c2cnc(N3CCOCC3)nc2C1 1431640 ZKABXXZMAQOZCR-VIFPVBQESA-N 247.298 1.078 0 50 BDAA CCCCCOC(=O)N[C@H]1CCS(=O)(=O)C1 4006739 VMUXVQCCDQRUOI-VIFPVBQESA-N 249.332 1.090 0 50 BDAA CC(=O)NC12CC3C[C@@H](C1)C(O)[C@@H](C3)C2 101369374 JJFQGTPOWXTNDU-SJZSRGDHSA-N 209.289 1.062 0 50 BDAA Cc1nn(-c2cncnc2)c(C)c1CCC(=O)O 67677247 QKKAWOQTKVLJEX-UHFFFAOYSA-N 246.270 1.296 0 50 BDAA COc1cccc(OC)c1CN1CCC(=O)CC1 63926188 RIMZATUVLVIXIP-UHFFFAOYSA-N 249.310 1.869 0 50 BDAA C[C@H](Cn1cccn1)c1nc(C2CC2)n[nH]1 65388105 KZUKAUAOMYZGCW-MRVPVSSYSA-N 217.276 1.682 0 50 BDAA NC[C@@H]1CCCN1C(=O)c1ccccc1 20182596 YHXDELLZIAKIIF-NSHDSACASA-N 204.273 1.250 0 50 BDAA c1cnc(N2CCC[C@@H](N3CCCC3)CC2)cn1 150894003 YQRIRAKZDSJSGA-CYBMUJFWSA-N 246.358 1.931 0 50 BDAA O=C1CCN(c2ccccc2Br)N1 245598 MXKAGOIHVQXXQL-UHFFFAOYSA-N 241.088 1.690 0 50 BDAA biogenic OC[C@H]1C=C[C@@H](NC2CC(c3ccccn3)C2)C1 367294652 MKFBLQRFSQVKBA-RJZJGCCBSA-N 244.338 1.854 0 50 BDAA N[C@@H]1CC[C@@H]1NC(=O)c1ccc(Cl)s1 72161121 WNPBFWSSRBOHBJ-RITPCOANSA-N 230.720 1.621 0 50 BDAA CCN(C(=O)c1sccc1F)C1COC1 334907243 WWJSYDYMEFEPKK-UHFFFAOYSA-N 229.276 1.748 0 50 BDAA CCCCn1nnc2ccccc2c1=O 74938208 NAWSYQWIQGAWMC-UHFFFAOYSA-N 203.245 1.592 0 50 BDAA COC(=O)C(=O)c1cccc(Br)c1 35940443 JHRVFNCYNNNVSI-UHFFFAOYSA-N 243.056 1.805 0 50 BDAA CC(C)[C@@H](N)C1CN(C(=O)OC(C)(C)C)C1 214628896 FYITUPBGQPVDKA-SNVBAGLBSA-N 228.336 1.837 0 50 BDAA COC(=O)CC1(C(=O)OC)CCCCC1 196226196 JOCRKMZPKAPPPJ-UHFFFAOYSA-N 214.261 1.673 0 50 BDAA C[C@H]1CN(CCn2ccnc2)CCC1(F)F 289844181 PHWTZJBJIRVWTA-JTQLQIEISA-N 229.274 1.860 0 50 BDAA COC(=O)c1cc(O)ncc1C(F)(F)F 238373927 VXGVIOWBIBBZRZ-UHFFFAOYSA-N 221.134 1.593 0 50 BDAA O=C(Cc1cncs1)N1CCC[C@@H]1CF 294222210 WJGQICCHENZZGR-MRVPVSSYSA-N 228.292 1.646 0 50 BDAA C[C@@H]1[C@@H](NC(=O)COCC(=O)O)CCC[C@H]1C 242547895 KXZFPZXUSZQUTH-UTLUCORTSA-N 243.303 1.029 0 50 BDAA CC[C@@H](NC(=O)c1ccncc1C)[C@H]1C[C@H](O)C1 244884306 YJNCMFVXPIJQRF-NQBHXWOUSA-N 248.326 1.669 0 50 BDAA COc1ccc(O[C@H]2C[C@H](N)C2)cc1OC 250277260 CXVWZKMAYHHEKN-CZMCAQCFSA-N 223.272 1.572 0 50 BDAA O=C(N[C@H]1CC12CNC2)OCc1ccccc1 255190285 WEBXSECROFKGBF-NSHDSACASA-N 232.283 1.275 0 50 BDAA O=C1NCC[C@H]2CN(Cc3ccccc3)C[C@H]12 261507629 KLBIDDAWGHRPBL-STQMWFEESA-N 230.311 1.255 0 50 BDAA Oc1ncnc2[nH]c3cc(F)ccc3c12 299805553 USGLMLPELRZWAZ-UHFFFAOYSA-N 203.176 1.956 0 50 BDAA Cc1cc(CC(=O)Nc2cnn(C(C)C)c2)on1 563244337 WUYAVBWALCUPDO-UHFFFAOYSA-N 248.286 1.942 0 50 BDAA CC(C)(C)OC(=O)n1c(=O)oc2cccnc21 575442764 XIJVTOKTQHSINM-UHFFFAOYSA-N 236.227 1.773 0 50 BDAA O=S1(=O)C=C(N2CCCCCC2)CCC1 585157978 COTWBXMLGYBMOU-UHFFFAOYSA-N 229.345 1.912 0 50 BDAA C=CC(=O)N[C@@H]1CCCO[C@@H]1CC(C)C 1353216017 QQCIGDYHTAGSSS-GHMZBOCLSA-N 211.305 1.882 0 50 BDAA CC[C@@H](C)N(CC(=O)O)C(=O)C1CC(C)C1 393812476 YFPGBOISQJAQAU-HWOCKDDLSA-N 227.304 1.744 0 50 BDAA C[C@H]1C[C@@H](O)CCN1C(=O)c1ccoc1 408079057 GSHXSCFPMCRRJV-WPRPVWTQSA-N 209.245 1.265 0 50 BDAA Cc1ccc2[nH]c(C(=O)O)c(C=O)c2c1 4384210 BMVNZBKQRRYJSV-UHFFFAOYSA-N 203.197 1.987 0 50 BDAA in-vitro CC1(C)[C@H]2CC[C@@]13CS(=O)(=O)[N@@]1O[C@]13C2 1857522659 GBBJBUGPGFNISJ-CDEVMZEPSA-N 229.301 1.100 0 50 BDAA COC(=O)c1cc(OC)cc(N)c1Cl 575725039 FTHNAVFNTPROKO-UHFFFAOYSA-N 215.636 1.717 0 50 BDAA CC(=O)c1cnc(N2C[C@H]3CC[C@H]2C3)nc1C 1704311303 DSAHEIGYLSVJTI-QWRGUYRKSA-N 231.299 1.976 0 50 BDAA O=C(OC1CCC1)N1CC[C@@H](c2nc[nH]n2)C1 497079135 RIKZNORGKPEDOD-MRVPVSSYSA-N 236.275 1.283 0 50 BDAA Cc1nn(CCO)c(C)c1Br 12357748 CUUAPMBWZYSQSB-UHFFFAOYSA-N 219.082 1.255 0 50 BDAA Cc1cc(Br)cnc1C=O 15684466 GLMJIYLGQMKLCL-UHFFFAOYSA-N 200.035 1.965 0 50 BDAA O=C(Nc1ccccc1)c1ccc[n+]([O-])c1 16493504 SHRHKHPXYXVUCM-UHFFFAOYSA-N 214.224 1.572 0 50 BDAA CC[C@H](NC(=O)c1ncoc1C)c1ccnn1C 1857696328 WESRVPZELSTAGB-VIFPVBQESA-N 248.286 1.598 0 50 BDAA CC(C)(C)OC(=O)N1CCC[C@H]1C(N)=S 14806780 KPAOKCBKJXBXNI-ZETCQYMHSA-N 230.333 1.672 0 50 BDAA in-vitro Cc1ccccc1-n1ncc(C(=O)O)c1N 2522166 DQZUVEPWUJIBIX-UHFFFAOYSA-N 217.228 1.461 0 50 BDAA in-vitro COc1ccc(C(=O)CCC(=O)O)cc1 133166 OMTDIBZSUZNVJK-UHFFFAOYSA-N 208.213 1.743 0 50 BDAA biogenic,in-vitro Cc1nc2ccc(Br)cn2n1 26894577 VRLCTKGHPFTFQX-UHFFFAOYSA-N 212.050 1.800 0 50 BDAA in-vitro COc1ccc(C(=O)NC[C@@H]2CCCO2)cc1C 9140021 HGAKIYPRDWDUOY-LBPRGKRZSA-N 249.310 1.912 0 50 BDAA Cc1nc(C)n(CCC(=O)Nc2cc(C)on2)n1 12420509 VHJJVRGWPCAZNI-UHFFFAOYSA-N 249.274 1.220 0 50 BDAA COC[C@@H](C)C(=O)Nc1cc(C(=O)O)ccn1 659768260 VLUKHKFKLFKLMW-SSDOTTSWSA-N 238.243 1.001 0 50 BDAA CC(C)C(=O)N1CC[C@@H](O)CC12CCC2 622114156 KXBDJDDWQGTZLS-SNVBAGLBSA-N 211.305 1.548 0 50 BDAA C[C@H]1CCCN1C(=O)CNc1ccccn1 900896935 ZBTWHIRJMSLHIQ-JTQLQIEISA-N 219.288 1.504 0 50 BDAA CN(CC(=O)N1CCCC1=O)Cc1ccccc1 27591 QGFVTSFXXKQHEZ-UHFFFAOYSA-N 246.310 1.267 0 50 BDAA Nc1ncc2c(n1)C[C@@H](c1ccccc1)CC2=O 173150 QNFZGNPBBNOUBH-SNVBAGLBSA-N 239.278 1.972 0 50 BDAA CC(=O)Nc1ccn(-c2ccccc2)n1 270762 AJAGRYDBLGRURH-UHFFFAOYSA-N 201.229 1.831 0 50 BDAA S=C(c1ccncc1)N1CCOCC1 324288 DJNQJCVLRWPWII-UHFFFAOYSA-N 208.286 1.089 0 50 BDAA Cc1ccc(OCCNCCO)c(Cl)c1 2933101 MEOZKCMDSJHNER-UHFFFAOYSA-N 229.707 1.609 0 50 BDAA CC1=NN(C(=O)c2cccnc2)[C@](C)(O)C1(C)C 4974029 ZIQWZRLDIZCVPK-CYBMUJFWSA-N 247.298 1.648 0 50 BDAA Cc1ccnc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c1 109656343 BLZYKTGYNFAZQH-GHMZBOCLSA-N 242.278 1.846 0 50 BDAA Cc1cc(N[C@H]2CCCC[C@@H]2O)n2nccc2n1 72447104 AKVSKTHFVANLOY-QWRGUYRKSA-N 246.314 1.753 0 50 BDAA C[C@H](N/C=C1/CC(=O)NC1=O)c1ccccc1 22147143 SCQGFGIKZZJKCY-ANHFWZFOSA-N 230.267 1.268 0 50 BDAA Cc1ccc(-n2nc(C(=O)O)cc2C)nc1 67947932 QXKVJZODMWFUKA-UHFFFAOYSA-N 217.228 1.582 0 50 BDAA CCONC(=O)c1ccc2nc(S)oc2c1 118761169 ADNWWPAZPDXZAW-UHFFFAOYSA-N 238.268 1.798 0 50 BDAA Cn1c(-c2nonc2N)nc2ccccc21 204903 ZIHIDNWPEZFEMR-UHFFFAOYSA-N 215.216 1.206 0 50 BDAA CC(C)(C)CC(C)(C)N1C[C@H](C(N)=O)CC1=O 33359509 OAKHPIABGRTGIP-SECBINFHSA-N 240.347 1.535 0 50 BDAA O=C(OCc1ccccc1)N1CCC[C@@H]1CO 403333 BJTNHGVCFWDNDP-GFCCVEGCSA-N 235.283 1.780 0 50 BDAA biogenic COc1cccc(-c2ccc(C(N)=O)cc2)n1 32603543 AYXKRBAISOTWBP-UHFFFAOYSA-N 228.251 1.856 0 50 BDAA Cc1cccc2ncn([C@@H](CO)C(C)C)c(=O)c12 32580904 RCDNNMKGYKWUCS-LBPRGKRZSA-N 246.310 1.894 0 50 BDAA O=C([C@H]1CCN(C2CCCC2)C1)N1CCCC1 335960304 ZLIATPNFVQCPCL-LBPRGKRZSA-N 236.359 1.873 0 50 BDAA CCN(C(=O)[C@H]1CC1(F)F)[C@H]1CCOC1 336300833 NWJSVQQIFZBJFZ-JGVFFNPUSA-N 219.231 1.279 0 50 BDAA O=S(=O)(CCC1CCCC1)Nc1cn[nH]c1 333635338 AZBRCEJXOHRLCE-UHFFFAOYSA-N 243.332 1.732 0 50 BDAA CC(C)(CNC(=N)N)Oc1cc(F)cc(F)c1 285012626 NVVUDDALJAYQRL-UHFFFAOYSA-N 243.257 1.605 0 50 BDAA c1ccc(CN2C[C@H]3CC[C@@H](C2)NC3)cc1 72109527 JVKNKFDGLBRQPB-KBPBESRZSA-N 216.328 1.870 0 50 BDAA NCCCCN1CCC(C(F)(F)F)CC1 83878944 NTINNFIQLZRRCH-UHFFFAOYSA-N 224.270 2.000 0 50 BDAA CCCCN1CCN(CC(F)(F)F)C(=O)C1 240412882 FOMYMJNAWLXLJY-UHFFFAOYSA-N 238.253 1.493 0 50 BDAA CC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)C1 40435229 WTNNGFYIEBJFPX-SECBINFHSA-N 213.277 1.832 0 50 BDAA COc1cc(Cl)ccc1S(C)(=O)=O 97756690 BJCUUCOZRQYWHI-UHFFFAOYSA-N 220.677 1.752 0 50 BDAA Cc1cc([C@@H](O)c2cccnc2)nn1C 299805395 LSIPTIMAHGPCHU-NSHDSACASA-N 203.245 1.205 0 50 BDAA CN(CCC1(O)CCCC1)C[C@H]1CCC(=O)O1 823688758 AFUGCINXHVRCRJ-LLVKDONJSA-N 241.331 1.319 0 50 BDAA Cc1n[nH]c(C)c1CCCN(C)[C@@H]1CCOC1 670470863 QMRMJVCEWSPQJM-GFCCVEGCSA-N 237.347 1.680 0 50 BDAA COC(=O)c1cn2c(C=O)c(C)nc2s1 950757586 ZGSCFKMUZSYIPQ-UHFFFAOYSA-N 224.241 1.303 0 50 BDAA Nc1ncc(C(F)(F)F)cc1C(=O)O 66054361 KTYDRFWLNANPIH-UHFFFAOYSA-N 206.123 1.381 0 50 BDAA in-vitro CCC(=O)c1nc(C2OCCO2)cs1 757127034 XKDFPZJNSPWHFC-UHFFFAOYSA-N 213.258 1.781 0 50 BDAA COC(=O)[C@H]1CCCN1C(=O)c1cccs1 3017289 YUXRIDLDZUUCFX-MRVPVSSYSA-N 239.296 1.526 0 50 BDAA NC1(c2ccc(C(F)(F)F)cc2)COC1 71792151 ZZJURAPZLDCMBD-UHFFFAOYSA-N 217.190 1.890 0 50 BDAA in-vitro COc1ccc([C@H](N)C(F)(F)C(=O)O)cc1 44139079 LSCGPDBHPYAPAB-QMMMGPOBSA-N 231.198 1.415 0 50 BDAA in-vitro O=C1CC[C@H](Nc2nc3ccccc3o2)CCN1 396657547 MXTYEBBTWSXNHA-VIFPVBQESA-N 245.282 1.908 0 50 BDAA COCC(=O)NCCc1ccc2[nH]ccc2c1 170213148 SLAPHWIJMCBJBR-UHFFFAOYSA-N 232.283 1.473 0 50 BDAA Cc1nnnn1C[C@H](O)c1cccc(Cl)c1 193414176 CZMXUBAUZMCLOZ-JTQLQIEISA-N 238.678 1.369 0 50 BDAA CCc1nnc(NCc2ccc(O)nc2)s1 585139161 ZOIAADYNKYROJS-UHFFFAOYSA-N 236.300 1.813 0 50 BDAA O=C(O)Cc1cc(=O)oc2cc3c(cc12)OCO3 2512511 PIHRLFGNZWHKIO-UHFFFAOYSA-N 248.190 1.149 0 50 BDAA in-vitro COC(=O)Cc1c(C)[nH]c2ncccc12 117589439 YNBGGUBQXVTLST-UHFFFAOYSA-N 204.229 1.587 0 50 BDAA in-vitro CCNCCN(C)C(=O)OC(C)(C)C 146702335 ZOGXFZQQONCZRF-UHFFFAOYSA-N 202.298 1.463 0 50 BDAA in-vitro CCC(=O)Nc1ccc(CC(=O)O)c(F)c1 263227719 QECXCLUWTOAKEV-UHFFFAOYSA-N 225.219 1.801 0 50 BDAA NCC1(C(=O)O)CC2(CC(F)(F)C2)C1 1772795282 APGBNIHOEAACLX-UHFFFAOYSA-N 205.204 1.225 0 50 BDAA CC(=O)Nc1ccc(-c2cc(N)[nH]n2)cc1 5291569 XHUCEJSHKBWFII-UHFFFAOYSA-N 216.244 1.617 0 50 BDAA CC(C)[C@@H](NC(=O)C1CCCCC1)C(=O)O 12382010 XYLGNAIAXWHHNJ-SNVBAGLBSA-N 227.304 1.792 0 50 BDAA Cc1ccc([C@H](C)NS(C)(=O)=O)cc1 13938193 FRBZXRILWPTQCF-VIFPVBQESA-N 213.302 1.605 0 50 BDAA Cc1ccc(-c2cnnn2-c2nonc2N)cc1 16489516 TWKJIFJARVLKRP-UHFFFAOYSA-N 242.242 1.208 0 50 BDAA O=C(O)CSc1ccc(Cl)cn1 19435855 CHEUONGTEQYFHU-UHFFFAOYSA-N 203.650 1.912 0 50 BDAA COC(=O)CCn1ccc2cccc(N)c21 162774584 AXSGLXPTNSLYNN-UHFFFAOYSA-N 218.256 1.787 0 50 BDAA COC(=O)[C@H]1CCN(Cc2ccccc2)C1 4202916 GDWFCUOFVSNTTG-LBPRGKRZSA-N 219.284 1.682 0 50 BDAA in-vitro O=C(O)[C@H]1CCC(=O)N1c1ccccc1 11894501 JITXFZOGKNNXCT-SECBINFHSA-N 205.213 1.267 0 50 BDAA in-vitro C[C@H](N[C@@H]1COC[C@@H]1O)c1coc2ccccc12 926778939 MUKKMRIUJRMHEM-BIMULSAOSA-N 247.294 1.843 0 50 BDAA O=C(N[C@H]1CC[C@@H](C(=O)O)C1)[C@H]1C[C@H]1C1CC1 252486544 LGDYPCFQWWENAY-RCWTZXSCSA-N 237.299 1.402 0 50 BDAA Fc1ccc(F)c(I)n1 238639123 IRZACEVEENNQNA-UHFFFAOYSA-N 240.978 1.964 0 50 BDAA COc1ccc(-c2ccc(N)nc2C)c(OC)n1 426551069 HUYNBNQAZVMODE-UHFFFAOYSA-N 245.282 2.051 0 50 BDAA O=C(O)CNC(=O)c1ccccc1Cl 39799 GVHWTQYNZUNGIA-UHFFFAOYSA-N 213.620 1.154 0 50 BDAA in-vitro Nc1ccc(-c2ccc(N)c(N)c2)cc1N 56615 HSTOKWSFWGCZMH-UHFFFAOYSA-N 214.272 1.682 0 50 BDAA in-vitro Cc1ccc2[nH]c3c(c2c1)CCNC3=O 83644 XVVJFCFUHVBAEC-UHFFFAOYSA-N 200.241 1.762 0 50 BDAA N=C(N)NC(=N)Nc1ccc(Cl)cc1Cl 528557 YUOBDYAVSVCCNI-UHFFFAOYSA-N 246.101 1.823 0 50 BDAA CCN1C[C@H](O)[C@]2(C1)[C@H](c1ccccc1)[C@H]2CO 2356139911 MHJWVIACSWDWMM-LXTVHRRPSA-N 247.338 1.075 0 50 BDAA Cc1nc2ccnn2c(NCC2(C)COC2)c1C 2356150083 LAPYOYBYCNLBCA-UHFFFAOYSA-N 246.314 1.795 0 50 BDAA Nc1cc2cnccc2c(Br)n1 4822970 XCIQIUBGAYVLLE-UHFFFAOYSA-N 224.061 1.975 0 50 BDAA CC1(C)CCC[C@@H]1NC(=O)[C@@H]1C[C@H]1C(=O)O 246625972 MPKQNOLQICQXGJ-HLTSFMKQSA-N 225.288 1.402 0 50 BDAA CCOC(=O)[C@@H](C)[C@H](C)NC(=O)NC(C)(C)C 225741386 HDZHOYMDPGVGNF-IUCAKERBSA-N 244.335 1.672 0 50 BDAA CSc1nc2nc3c(cn2n1)C(=O)C[C@@H](C)C3 8731917 CSOZUTGWVDLKQK-LURJTMIESA-N 248.311 1.611 0 50 BDAA Cc1ccc(O)c(CNC[C@H]2CCCOC2)n1 112716732 AQTOJZLWMSLZDP-LLVKDONJSA-N 236.315 1.612 0 50 BDAA CCOC(=O)Nc1cn2nc(Cl)ccc2n1 50888588 CTEHXHUHMOJRRJ-UHFFFAOYSA-N 240.650 1.951 0 50 BDAA CCC[C@H](NC(=O)[C@@H]1C[C@@H]1C1CC1)C(=O)O 134404792 COYXTDZYVGDKHY-BBBLOLIVSA-N 225.288 1.402 0 50 BDAA N[C@@H]1CCCN(Cc2cccc(O)c2)C1 20457115 MOFLDIVZDXWOLI-LLVKDONJSA-N 206.289 1.315 0 50 BDAA COc1cccc(O[C@H](C)C(=O)NC(C)C)c1 20482834 PRSQYFQGTYJOBG-SNVBAGLBSA-N 237.299 1.987 0 50 BDAA CC(C)CS(=O)(=O)NCCc1ccccc1 5481764 UUUPNDWJNQBGAT-UHFFFAOYSA-N 241.356 1.805 0 50 BDAA CCc1ncn(Cc2nc(C(C)(C)C)no2)n1 253418850 BCQKLRBCDXNVIU-UHFFFAOYSA-N 235.291 1.569 0 50 BDAA CC[C@@H](C)[C@H](OC)C(=O)Nc1nncn1CC 330643650 RWDLLXSGYXTPPT-BDAKNGLRSA-N 240.307 1.298 0 50 BDAA CC(C)(C(=O)N[C@H]1CCSC1)C(F)F 336433313 WDBQJUQPSKCXAW-LURJTMIESA-N 223.288 1.899 0 50 BDAA C[C@@H](N[C@H](CCO)C(C)(C)C)c1ncc[nH]1 286275134 VSTFQCZRKIMLIJ-NXEZZACHSA-N 225.336 1.857 0 50 BDAA Cc1csc(SCC2(O)CCNCC2)n1 87969902 UBNKJVJSKAPVHC-UHFFFAOYSA-N 244.385 1.658 0 50 BDAA CCOC(=O)[C@]1(N)CCc2c(OC)cccc21 260949607 PADHDJAQVHUTPJ-ZDUSSCGKSA-N 235.283 1.359 0 50 BDAA Cn1cc(-c2ccc(-n3cnnc3)nc2)cn1 534676217 NELQDEHTASPWNO-UHFFFAOYSA-N 226.243 1.063 0 50 BDAA Cc1ncccc1NC(=O)[C@@H](N)COC(C)C 659283916 AOCHOTOXPPHHRJ-JTQLQIEISA-N 237.303 1.081 0 50 BDAA CCOC(=O)c1cnc2c(N)cncc2c1 584907069 FLKMBYGQUUFLBN-UHFFFAOYSA-N 217.228 1.389 0 50 BDAA CCC1=NO[C@H](CN2CCc3nc(C)[nH]c3C2)C1 670433921 DXHUNOPLFRMNKB-NSHDSACASA-N 248.330 1.631 0 50 BDAA COc1ccc(C2(C(=O)O)CC2)c(OC)c1 71524148 GOOSRQYGRHGCPV-UHFFFAOYSA-N 222.240 1.820 0 50 BDAA in-vitro CCOCCOc1cc(C)ccc1CN 51580618 IIQGGQPQJLNZLO-UHFFFAOYSA-N 209.289 1.869 0 50 BDAA in-vitro O=C1[C@@H]2CCCN2C(=O)N1Cc1ccsc1 272012947 AJUCYBNGGSNXAC-VIFPVBQESA-N 236.296 1.675 0 50 BDAA CCN(CC)C(=O)Nc1ccnc(OC)n1 276403239 CKVAPEITOFNWKB-UHFFFAOYSA-N 224.264 1.359 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@]2(C[C@@H](O)CO2)C1 95740489 QMWZANYLPBQFME-SKDRFNHKSA-N 243.303 1.147 0 50 BDAA in-vitro O[C@@H]1CCC[C@@H]1Nc1nc2ccccc2[nH]1 170087789 MJUBGLVSTXQDLP-WDEREUQCSA-N 217.272 1.888 0 50 BDAA C[C@@H]1CC[C@H](O)CN1C(=O)c1cccn1C 399211000 FZIYLRYSAFVJHG-ZJUUUORDSA-N 222.288 1.011 0 50 BDAA CC1CC(NC(=O)N[C@H]2CCC[C@H]2CCO)C1 408384660 JNZBLHPDHJHGNB-ADPBJBESSA-N 240.347 1.635 0 50 BDAA Cc1nc(=N[C@H](C)c2ncccc2F)s[nH]1 408522967 FQFZPVFDUVKZFN-ZCFIWIBFSA-N 238.291 1.976 0 50 BDAA CCc1cc(NC(=O)[C@H]2CCCO[C@@H]2C)[nH]n1 192150024 UZZOLAZIYFJITD-SCZZXKLOSA-N 237.303 1.726 0 50 BDAA c1cncc(-c2ccnn2CC2OCCO2)c1 194628848 VCNFYQZFXINBEH-UHFFFAOYSA-N 231.255 1.318 0 50 BDAA O=C(/C=C/c1ccc2c(c1)OCO2)NC1CC1 168569 VIEFLZFXOLMOQP-QHHAFSJGSA-N 231.251 1.707 0 50 BDAA biogenic COc1cc(C(=O)O)ccc1NC(=O)C(C)C 211765736 UEWQEBBGERATQJ-UHFFFAOYSA-N 237.255 1.988 0 50 BDAA O=C(O)c1nc2ccccc2nc1Cl 19087621 LLFXNFDLKGPZML-UHFFFAOYSA-N 208.604 1.981 0 50 BDAA in-vitro CN(C)c1[nH]c2ccccc2c(=O)c1C=O 19093568 RUVIGHZMOYVNTQ-UHFFFAOYSA-N 216.240 1.407 0 50 BDAA in-vitro NC(=O)c1cc(F)ccc1Br 2243226 OCKACIBALIJPNT-UHFFFAOYSA-N 218.025 1.687 0 50 BDAA in-vitro c1cc2c(cc1CN1CCNCC1)CCO2 20268363 WVVYETFQVXIRRZ-UHFFFAOYSA-N 218.300 1.027 0 50 BDAA in-vitro Fc1cc(I)c(F)cn1 35569354 OBVRKNZQNKGNTQ-UHFFFAOYSA-N 240.978 1.964 0 50 BDAA in-vitro CNCc1ccc(OC2CCOCC2)cc1 12370476 BIMJTFGNKMMZOM-UHFFFAOYSA-N 221.300 1.964 0 50 BDAA CC[C@H](C)C12CN3CCN(CC(C)(C3)C1=O)C2 19800217 YWHVIIYCCSYIKL-XGNXJENSSA-N 236.359 1.239 0 50 BDAA Cc1ccc(CNCCN2CCOCC2)cc1 19953882 BMTZIHFEIYPIBF-UHFFFAOYSA-N 234.343 1.417 0 50 BDAA O=S(=O)(O)c1c(F)c(F)c(O)c(F)c1F 2585826 FVKRBXYHROENKF-UHFFFAOYSA-N 246.137 1.195 0 50 BDAA in-vitro COC(=O)c1cccc(N2CCOCC2)c1 4245064 UZHOTUXOPYLESN-UHFFFAOYSA-N 221.256 1.310 0 50 BDAA in-vitro COC(=O)COc1ccccc1C(C)=O 9028492 VAYLIYMWXFSLKW-UHFFFAOYSA-N 208.213 1.441 0 50 BDAA in-vitro CNc1ccc(N2CCSCC2)nc1 2325899920 DQFAAPMSRGMNFE-UHFFFAOYSA-N 209.318 1.677 0 50 BDAA C[C@H](NC(=O)c1ccccc1)[C@@H]1CCCO1 6729586 YASBDOYYGZEVOL-JQWIXIFHSA-N 219.284 1.984 0 50 BDAA c1csc(N2CCC[C@]3(CCNC3)C2)n1 534587860 FUOMNZJXAWACRK-LLVKDONJSA-N 223.345 1.723 0 50 BDAA CCN1C[C@H](N[C@@H]2C[C@@H](C)n3ccnc32)CC1=O 333619173 YDMPJHGVASSALE-GMTAPVOTSA-N 248.330 1.099 0 50 BDAA CC(=O)OC[C@@H]1CCC2(CCNCC2)C1 396165452 VOKRTMGCPJNIGN-LLVKDONJSA-N 211.305 1.719 0 50 BDAA CN(C)c1ccc(NC(=O)N2CCOCC2)cc1 30324 KRLLADIRUVUPTA-UHFFFAOYSA-N 249.314 1.617 0 50 BDAA Cc1cc2n(n1)-c1cc(C)nn1-c1cc(C)nn1-2 62409 RRVYKTOCIBSWQN-UHFFFAOYSA-N 240.270 1.482 0 50 BDAA Cc1nc2ccccc2c(C(=O)O)c1N 160865 UOHNIVJCDQGCCY-UHFFFAOYSA-N 202.213 1.824 0 50 BDAA CC1(C[C@H]2[C@@H](CC(N)=O)C2(C)C)OCCO1 517797 RBMKLNUHIGZRHT-BDAKNGLRSA-N 227.304 1.287 0 50 BDAA biogenic Cc1occc1C(=O)N[C@H](C)[C@H]1CCCO1 1055650 OWTIFGURJYNEKS-LDYMZIIASA-N 223.272 1.885 0 50 BDAA N[C@@H](C(=O)O)c1cc(O)ccc1Cl 3995814 UNIDAFCQFPGYJJ-SSDOTTSWSA-N 201.609 1.130 0 50 BDAA in-vitro CNC(=O)C(=O)c1c(C)[nH]c2ccccc12 4092521 WFVJHMJQUDFREQ-UHFFFAOYSA-N 216.240 1.405 0 50 BDAA C[C@H](CN1C[C@H](C(=O)O)CC1=O)c1ccccc1 8732555 PLFKPSVQQAHHQS-ZYHUDNBSSA-N 247.294 1.723 0 50 BDAA Fc1ccccc1CN1CCCNCC1 23093603 MIIIOVWEOPQCKE-UHFFFAOYSA-N 208.280 1.621 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H](N)C[C@H]1C(F)F 66351309 RBKSKJDQWDXKGU-RQJHMYQMSA-N 236.262 1.588 0 50 BDAA CC(=O)c1ccc(OC[C@@H](C)O)cc1O 5532438 CDWQIZZNRUUWLN-SSDOTTSWSA-N 210.229 1.354 0 50 BDAA biogenic O=C(Nc1ccnnc1)NC1C[C@@H]2C[C@H]2C1 333427251 SXBGUGVDRWSOJI-YUMQZZPRSA-N 218.260 1.397 0 50 BDAA COc1ccc(-c2cncc(=O)[nH]2)cc1OC 235005556 FKBYPKCQVAFSLU-UHFFFAOYSA-N 232.239 1.454 0 50 BDAA COc1ccc(CCn2cc(C)cnc2=O)cc1 253418974 GCHYNLUOJAHRJS-UHFFFAOYSA-N 244.294 1.803 0 50 BDAA O=C(O)c1cnn(-c2ncc(Cl)cn2)c1 126746945 BLXOEERITMGVQN-UHFFFAOYSA-N 224.607 1.014 0 50 BDAA COCC1(C(=O)N2CC(OC(F)F)C2)CCC1 342509622 JMMHJOALTFMCGV-UHFFFAOYSA-N 249.257 1.253 0 50 BDAA NC(=O)N1CCOc2cccc(F)c2C1 334614003 KSXVREIYRHXVMI-UHFFFAOYSA-N 210.208 1.099 0 50 BDAA CNc1nc(C)cc(N2CCC[C@@H](CO)C2)n1 129748710 SNKPOYCSIHOYLN-SNVBAGLBSA-N 236.319 1.035 0 50 BDAA C[C@]12CCN(Cc3cnn[nH]3)C[C@H]1C2(F)F 336275604 XGSKPDKVGOHKHZ-BDAKNGLRSA-N 228.246 1.282 0 50 BDAA Cc1cccc(CS(=O)(=O)N2CCCC2)c1 16578563 VKPKFELOZMKSDK-UHFFFAOYSA-N 239.340 1.921 0 50 BDAA COc1ccc([C@]2(C)NC(=O)NC2=O)cc1C 41583575 HTEFKSXFXAEVHZ-LBPRGKRZSA-N 234.255 1.058 0 50 BDAA CNC[C@H]1CCN(C(=O)/C=C/c2cccnc2)C1 178996654 RIFPLLIEXOXHEJ-MUBLQREKSA-N 245.326 1.163 0 50 BDAA O=C(NCCn1cccc1)[C@H]1CC12CC2 421772298 GOHVMSZCLMMTRL-SNVBAGLBSA-N 204.273 1.404 0 50 BDAA CC1(C)[C@H]2C(=O)N(c3ccc(O)cc3)C(=O)[C@H]21 83251925 WKOAIGCEIKPCKN-AOOOYVTPSA-N 231.251 1.538 0 50 BDAA N#CN(CCOCCO)c1ccc(F)cc1 252494042 NJKZAGKQKDRCJU-UHFFFAOYSA-N 224.235 1.122 0 50 BDAA CC(C)(C)OC(=O)N[C@H]1CC[C@H](O)C[C@H]1F 250597104 SSJLYZCXMMQWCU-YIZRAAEISA-N 233.283 1.763 0 50 BDAA O=C1NCCC[C@H]1n1ccnc1C1CCCC1 1875248296 JDUFEAABBQKWSU-LLVKDONJSA-N 233.315 1.992 0 50 BDAA Cc1n[nH]c(C)c1CCN(C)CCn1cccn1 299781342 WSILSBAAKWMLIR-UHFFFAOYSA-N 247.346 1.398 0 50 BDAA CCCc1cnc(N2CC[C@H](CN(C)C)C2)nc1 670470901 YGBMGFMBRSMEGY-CYBMUJFWSA-N 248.374 1.817 0 50 BDAA CCOC(=O)c1nc(Br)no1 66347716 SVPHHQVOADRTJA-UHFFFAOYSA-N 221.010 1.009 0 50 BDAA in-vitro Nc1cn(COCc2ccccc2)cn1 685951318 GEJWCTRPJFOMCC-UHFFFAOYSA-N 203.245 1.640 0 50 BDAA C=CC(=O)NC[C@@H](C)Cn1ccc(C)n1 1875376448 XCTOAWPZBNPRFG-SECBINFHSA-N 207.277 1.130 0 50 BDAA CCc1nc(-c2cnn[nH]2)n(C(C)C)n1 1875331198 UYJZVYKFUHJCKZ-UHFFFAOYSA-N 206.253 1.207 0 50 BDAA Oc1n[nH]c2c1CCN(Cc1ccccc1)C2 44136869 XDDWGECWOBJRNT-UHFFFAOYSA-N 229.283 1.674 0 50 BDAA in-vitro O=C(N[C@@H]1CC12CC2)c1cccc(O)c1F 1570546797 DPIQAQDYQRDXET-SECBINFHSA-N 221.231 1.814 0 50 BDAA COC[C@H](O)COc1cccc2nc(C)ccc12 170078816 ISXQJSMWYZVZBM-NSHDSACASA-N 247.294 1.929 0 50 BDAA CC(C)(C)OC(=O)NCC1(CC(=O)O)CC1 211918555 XHYKUPXTKLTOHH-UHFFFAOYSA-N 229.276 1.766 0 50 BDAA CNCc1nnc(N[C@@H]2CCc3ccccc32)o1 687252053 NTXUCUWBNHKUKS-LLVKDONJSA-N 244.298 1.888 0 50 BDAA C[C@H]1C[C@H]1C(=O)COC(=O)c1cccc(O)n1 909289656 IAWPLWCRRVWZKI-JGVFFNPUSA-N 235.239 1.169 0 50 BDAA COC(=O)/C=C/c1cc(OC)cc(OC)c1 3051709 SPYLOSISVANWEF-SNAWJCMRSA-N 222.240 1.890 0 50 BDAA CNC(=O)[C@@H](C)CN(C)c1ccc(F)cn1 225821852 WWZQLJUAIYUHEA-QMMMGPOBSA-N 225.267 1.039 0 50 BDAA NC(=O)c1c(F)cccc1Br 5784313 ISOBQSJJWXAPFP-UHFFFAOYSA-N 218.025 1.687 0 50 BDAA in-vitro O=S(=O)(c1cscn1)N1C[C@@H]2CCC[C@@H]21 335349988 NGEWCNIGLCGTRR-YUMQZZPRSA-N 244.341 1.316 0 50 BDAA CO[C@@H]1CN(C(=O)C2CC(C)(O)C2)CC[C@@H]1C 336265006 WCPXDIFFWYFLBO-MSLYCWSTSA-N 241.331 1.031 0 50 BDAA CCN[C@H]1CCCN(C(=O)OC(C)(C)C)C1 14807192 APWWQUZRVODKQP-JTQLQIEISA-N 228.336 1.995 0 50 BDAA in-vitro COc1ccc(-c2noc([C@@H](C)N)n2)cc1 15417139 NVQPHUMPAJNSEO-SSDOTTSWSA-N 219.244 1.765 0 50 BDAA in-vitro COCC[C@@H]1CCN(c2ccc(C(N)=O)cn2)C1 1875365177 KRWROWCTCZYMFE-JTQLQIEISA-N 249.314 1.043 0 50 BDAA CC(C)(C)OC(=O)N1C=CCC[C@H]1C(=O)O 16697205 FFOXQMAOPSBJON-QMMMGPOBSA-N 227.260 1.984 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CC[C@H]2C[C@]21C(=O)O 34117238 ALUFNEQAPCLIBB-WRWORJQWSA-N 227.260 1.471 0 50 BDAA in-vitro c1ccc2c(c1)N[C@]1(CCSC1)n1nnnc1-2 1615056049 TXGMWYYWXWKDFE-LLVKDONJSA-N 245.311 1.555 0 50 BDAA Nc1cc(Cl)nc(C(=O)O)c1Cl 12955882 NIXXQNOQHKNPEJ-UHFFFAOYSA-N 207.016 1.669 0 50 BDAA in-vitro COCCCN1CCn2c(nc3ccccc32)C1 19855510 BGTYMYQVKWOHCF-UHFFFAOYSA-N 245.326 1.888 0 50 BDAA CC(C)OC(=O)/C=C(\N)c1ccccc1 5284737 WOILBSPQNZTYHV-FLIBITNWSA-N 205.257 1.938 0 50 BDAA CC(C)Cn1c(O)nc2cc(C(=O)O)cnc21 1857684113 ZNQGHHJUXBHYAT-UHFFFAOYSA-N 235.243 1.491 0 50 BDAA CC(C(=O)N1CCC[C@@H]1C(=O)O)=C1CCCC1 236693557 LYOGCGLROQNWSZ-LLVKDONJSA-N 237.299 1.953 0 50 BDAA COC(=O)c1ccc2c(c1)[C@H](C(=O)O)CO2 1857780403 CWUAAVBZNNHERV-MRVPVSSYSA-N 222.196 1.034 0 50 BDAA O=C(NCC[C@@H]1CCOC1)c1ccoc1 344332869 VURRCTXAIJUNJF-SECBINFHSA-N 209.245 1.436 0 50 BDAA COC(=O)c1ccc(P(C)(C)=O)cc1N 1857786310 JGYIRIYZHADBCU-UHFFFAOYSA-N 227.200 1.303 0 50 BDAA O=C(COc1ccccc1)NCc1ccncc1 311205 XSHFULYQSBYAHM-UHFFFAOYSA-N 242.278 1.777 0 50 BDAA CCC(=O)c1ccc(OCC(N)=O)cc1 372381 NWMHSVVSALXBQM-UHFFFAOYSA-N 207.229 1.143 0 50 BDAA O=C(O)Cc1cc(Cl)ccc1C(=O)O 1578016 WVTJEXSVQSHCPZ-UHFFFAOYSA-N 214.604 1.665 0 50 BDAA COc1cc(CCC(=O)O)cc(OC)c1O 2566012 BPPVOXVSMSXBEI-UHFFFAOYSA-N 226.228 1.427 0 50 BDAA endogenous,in-man CCCCSc1nnc(C(F)F)n1N 4294075 QWKXFWOAZSFOTR-UHFFFAOYSA-N 222.264 1.822 0 50 BDAA c1ccc(OCc2nn3cnnc3s2)cc1 4487485 MDKFYESAWZRKST-UHFFFAOYSA-N 232.268 1.765 0 50 BDAA Cc1nsc(NC(=O)N2CCC[C@H]2C)n1 55360210 WORZSSOLHAMZMZ-ZCFIWIBFSA-N 226.305 1.863 0 50 BDAA C[C@@H]1C[C@@H]1NC(=O)NCC1(C(=O)O)CCCC1 137910975 WAGDHUSXNVTRGJ-BDAKNGLRSA-N 240.303 1.339 0 50 BDAA CO[C@]1(C)CCCN(C(=O)C(C)(C)C(=O)O)C1 230280216 BXIIPYXBFICHDU-GFCCVEGCSA-N 243.303 1.125 0 50 BDAA COC(=O)[C@@H]1CC[C@](C)(C(=O)O)C1(C)C 160437 VFNNTVXOZWMVGX-WRWORJQWSA-N 214.261 1.687 0 50 BDAA biogenic CC(C)(C)OC(=O)N1CCC[C@H]1C(=N)O 2549345 PITJAAIPVBVRAO-ZETCQYMHSA-N 214.265 1.921 0 50 BDAA biogenic,in-vitro Cc1nn(C)cc1CN[C@H]1CCc2c[nH]nc2C1 328775652 KSWOZOKMFNPDQT-LBPRGKRZSA-N 245.330 1.099 0 50 BDAA O=C(O)c1nc2cccnc2n1C1CCC1 215503392 VWFTYMCYJBRXBV-UHFFFAOYSA-N 217.228 1.855 0 50 BDAA O=C(N[C@H]1COC2(CCCCC2)C1)c1cn[nH]c1 216037628 TZVLUDHSPICKNC-LLVKDONJSA-N 249.314 1.631 0 50 BDAA Cc1cc(CN[C@H]2CCC(=O)NC2(C)C)ccn1 336223145 FTMNGZDIKOPXQL-LBPRGKRZSA-N 247.342 1.537 0 50 BDAA Cc1ccc(C2CCN(C(=O)[C@H](C)O)CC2)cn1 336332612 WLOOPOBIBMGPGO-NSHDSACASA-N 248.326 1.477 0 50 BDAA [CH2]OC[C@]1(N)CCN(C(=O)OC(C)(C)C)C1 328579059 LZQHELODUJWKPI-NSHDSACASA-N 229.300 1.133 0 50 BDAA CC(C)N(Cc1ccnc(N)c1)C1COC1 298484503 TVDPKDLWGDIWBA-UHFFFAOYSA-N 221.304 1.273 0 50 BDAA Cc1cc([C@H](O)c2cccnc2)nn1C 299805394 LSIPTIMAHGPCHU-LLVKDONJSA-N 203.245 1.205 0 50 BDAA CCNC(=O)[C@@H]1CCN(CCCn2cccc2)C1 823123359 LLYCPUZEFVHYEF-CYBMUJFWSA-N 249.358 1.336 0 50 BDAA C[C@@H](Cc1ccccc1)NCCS(=O)(=O)O 670419681 BNUSHMIIPCXKDA-JTQLQIEISA-N 243.328 1.095 0 50 BDAA OCc1cc(Cl)ncc1Br 66324191 OFGOXDSEEYDXQV-UHFFFAOYSA-N 222.469 1.990 0 50 BDAA in-vitro CCC1=N[C@@H]([C@@H](C)O)C(=O)Nc2ccccc21 1875281637 MONYPPCQTXRAAQ-PELKAZGASA-N 232.283 1.587 0 50 BDAA C=CC(=O)NC1CCC(N2CCCC2=O)CC1 1875366684 UDPIXQUVMJKIHR-UHFFFAOYSA-N 236.315 1.222 0 50 BDAA C=CC(=O)N1CCC(n2cc(Cl)cn2)CC1 1335323293 FATIFXOABQBNAH-UHFFFAOYSA-N 239.706 1.886 0 50 BDAA C=CC(=O)NC[C@@]1(C)CCO[C@@H]1C1CC1 1336677385 XVJNCEANFVHVEO-VXGBXAGGSA-N 209.289 1.494 0 50 BDAA CN1CCC(NC(=O)Nc2ccccc2)CC1 18179163 DYJNPSFTIQYAIF-UHFFFAOYSA-N 233.315 1.902 0 50 BDAA COc1ccc(N(C#N)CCCO)cc1 279812937 AGDQQSKAFHOGMR-UHFFFAOYSA-N 206.245 1.365 0 50 BDAA C[C@H]1CCN(CC(F)(F)F)[C@H](C(N)=O)C1 187390345 WOIRSIKZTBOWGJ-BQBZGAKWSA-N 224.226 1.135 0 50 BDAA CC[C@@H]1C=CCN1C(=O)c1ccc(N)nc1 1506407902 SYRLWKIMFHMFIS-SNVBAGLBSA-N 217.272 1.454 0 50 BDAA CC(C)CNS(=O)(=O)c1ccc(N)cc1 416654 QOKGSVHQDFFSRS-UHFFFAOYSA-N 228.317 1.203 0 50 BDAA in-vitro c1ccc(CN2C[C@H]3CCN[C@H]3C2)cc1 101392673 HSZHVFDKBROTBA-OLZOCXBDSA-N 202.301 1.480 0 50 BDAA in-vitro COc1cc(C(=O)O)ccc1OC(F)F 2522278 QEZBOPWZULAPBJ-UHFFFAOYSA-N 218.155 1.995 0 50 BDAA in-vitro C[C@@H](Cn1cnc2ccccc21)C(=O)O 2584213 NIIJKDXDTQPYOQ-QMMMGPOBSA-N 204.229 1.757 0 50 BDAA in-vitro C[C@H](C(=O)N(C)CCC(=O)O)c1cccs1 124016898 YPUPCQRLYWVYEH-QMMMGPOBSA-N 241.312 1.785 0 50 BDAA O=C(O)C[C@H]1CC2(CCOCC2)CO1 606275394 VCGFVLLIKRSQOK-QMMMGPOBSA-N 200.234 1.047 0 50 BDAA COC(=O)c1cc(C(=O)O)n2c1CCCC2 757121186 FMSVONQZPAFECD-UHFFFAOYSA-N 223.228 1.309 0 50 BDAA CN(C)CC[C@H](Cc1ccccc1)C(=O)O 253533297 MVESGEUGPWQJCZ-GFCCVEGCSA-N 221.300 1.882 0 50 BDAA in-vitro CC(C)n1ccc(C(=O)Nc2nncs2)n1 264875406 ISIVCVSLHAPSIE-UHFFFAOYSA-N 237.288 1.568 0 50 BDAA CCOc1ccc(CONC(=O)OC)cc1 5102826 KSGQNVIAAZCBFG-UHFFFAOYSA-N 225.244 1.873 0 50 BDAA O=C(O)c1cnc2cc(F)cc(F)c2c1O 12422106 ZFQCYTCLVOIKAS-UHFFFAOYSA-N 225.150 1.917 0 50 BDAA CC[C@H](C)C(=O)Nc1cccc2c1C(=O)NC2=O 16648554 NQEXPFZICCDYJA-ZETCQYMHSA-N 246.266 1.555 0 50 BDAA O[C@H]1CCC[C@@H]1n1ccnc1-c1cnc[nH]1 1875240242 NOYWXACXNNNRSL-UWVGGRQHSA-N 218.260 1.359 0 50 BDAA Cc1ccc(NC(=O)CCCC(=O)O)nc1 1113638 NTBKQGKIFJWNRW-UHFFFAOYSA-N 222.244 1.583 0 50 BDAA c1ccc2oc(NC[C@@H]3COCO3)nc2c1 408522559 BGQLZNBVNKOPOK-MRVPVSSYSA-N 220.228 1.613 0 50 BDAA C=CC(=O)NC1(C(=O)Nc2ccccc2)CC1 820436986 XOGAEFMDPMQIAI-UHFFFAOYSA-N 230.267 1.460 0 50 BDAA Cc1nnc(CN(C)CCC[C@H]2CCCO2)o1 252480426 BZZWWUXNXXBITA-NSHDSACASA-N 239.319 1.769 0 50 BDAA CC[C@H]1CN(CCCC(=O)O)C[C@H](C)O1 116400471 GLUQQWHEDJBSTA-UWVGGRQHSA-N 215.293 1.351 0 50 BDAA CNc1ccnc(NCC2(CO)CCCC2)n1 534633614 VPCDDILAOBPKON-UHFFFAOYSA-N 236.319 1.483 0 50 BDAA Cc1nnc(CN2CCOCC[C@H]2C)s1 374991360 XKWSGFDRWRGAFH-MRVPVSSYSA-N 227.333 1.457 0 50 BDAA COc1cccc2cc(C=O)n(C)c(=O)c12 337107 YONMQOLIFYCWOS-UHFFFAOYSA-N 217.224 1.360 0 50 BDAA Cn1nccc1CNC[C@]12CCCN[C@H]1CCC2 2325777524 JCGWYYQHMCHYTM-KBPBESRZSA-N 248.374 1.432 0 50 BDAA N=C(N)NC(=N)Nc1c(Cl)cccc1Cl 16382 PZXIBLJRRIQYKP-UHFFFAOYSA-N 246.101 1.823 0 50 BDAA CC1(C)c2ccccc2S(=O)(=O)N1F 388679 VMDJWSACUFRJRE-UHFFFAOYSA-N 215.249 1.811 0 50 BDAA CS(=O)(=O)NC(=O)Nc1ccc(Cl)cc1 400472 SBNUBUPQYMNBIY-UHFFFAOYSA-N 248.691 1.421 0 50 BDAA CC(=O)N1C=CC(C2C=CN(C(C)=O)C=C2)C=C1 1557134 BODPPTYPIPEJTD-UHFFFAOYSA-N 244.294 1.998 0 50 BDAA Cc1occc1C(=O)NCCCn1ccnc1 2738765 GRYZGDQJKJUHQH-UHFFFAOYSA-N 233.271 1.605 0 50 BDAA CCOc1cccc(OCCCNCCO)c1 3003602 ZLOKINDRXOQFCY-UHFFFAOYSA-N 239.315 1.436 0 50 BDAA OCCOCCNCc1cccc2ccccc12 6890633 WHDCAXNZHTZLBH-UHFFFAOYSA-N 245.322 1.938 0 50 BDAA Cc1cc(C)nc(NC(=O)Cc2cc(C)on2)n1 225795142 MIBFJPNTYMBSEO-UHFFFAOYSA-N 246.270 1.571 0 50 BDAA C=CC(=O)NC[C@@H]1Cc2ccccc2CO1 700265592 VZZBXMFTRIFPSN-LBPRGKRZSA-N 217.268 1.430 0 50 BDAA CCc1nc(NC(=O)NCc2ccco2)nn1C 20204553 ZECTVNHRGOWRGX-UHFFFAOYSA-N 249.274 1.292 0 50 BDAA COc1ccc(-n2c(C3CCC3)n[nH]c2=O)cc1 65395158 BQAFJJPWMPDCMD-UHFFFAOYSA-N 245.282 1.837 0 50 BDAA CN(CCO)C(=O)c1ccc2c(ccn2C)c1 170045641 ZLSIQJXDALKCCM-UHFFFAOYSA-N 232.283 1.243 0 50 BDAA COc1c(F)cc(F)cc1CC(=O)O 12359272 ZGQFCTIILPHXJN-UHFFFAOYSA-N 202.156 1.601 0 50 BDAA CS(=O)(=O)N1CCC[C@H]1c1cccc(F)c1 35476448 XZVCCWWEVLLELD-NSHDSACASA-N 243.303 1.922 0 50 BDAA C[C@H](NC(=O)[C@@H](C)n1ccnc1)c1cnn(C)c1 32541648 SITFHXJFFRQTFF-VHSXEESVSA-N 247.302 1.055 0 50 BDAA CCOC(=O)CNC(=O)c1ccccc1NC 39200986 ZCKLWQXUYVLXCD-UHFFFAOYSA-N 236.271 1.021 0 50 BDAA CCCO[C@H]1CCCN(C(=O)CCCN)CC1 236900842 QBZZMTCIDABNNJ-LBPRGKRZSA-N 242.363 1.533 0 50 BDAA CN1CCO[C@@](Cc2ccccc2)(C(=O)O)C1 77010873 XDXYJPQBUFOPFJ-CYBMUJFWSA-N 235.283 1.015 0 50 BDAA Cc1nnc(NC(=O)[C@]2(C)C[C@H]2F)s1 335177030 SHAWLYDYHXHFFS-SVGQVSJJSA-N 215.253 1.533 0 50 BDAA Cc1cc(N)c(I)cn1 71255417 UJDOLPPZRSZZAS-UHFFFAOYSA-N 234.040 1.577 0 50 BDAA Cn1cnc(C(=O)N[C@H]2CC[C@@H](F)C2)c1 335793838 KUUXVXRIOBRQQI-SFYZADRCSA-N 211.240 1.041 0 50 BDAA Cc1cccnc1C[C@H](C)NC(=O)c1cnco1 219518799 QLMSBDYJXPWBQJ-JTQLQIEISA-N 245.282 1.739 0 50 BDAA O=Cc1ncc2n1CCN(Cc1ccccc1)C2 89195622 SNLVADHMLFZLHT-UHFFFAOYSA-N 241.294 1.711 0 50 BDAA CCCC[C@@H]1C[C@@H]1C(=O)NCCc1ncc[nH]1 426506867 VCDNHFXBTCFXAJ-MNOVXSKESA-N 235.331 1.895 0 50 BDAA c1cc(-c2noc(CC3CCNCC3)n2)ccn1 45893378 DVOAACGZONUIQH-UHFFFAOYSA-N 244.298 1.674 0 50 BDAA O=C(NCCn1cnc2ccccc21)C1CC1 299033167 JOUVVZCIMHWQDR-UHFFFAOYSA-N 229.283 1.563 0 50 BDAA CN1CC[C@H]2CCN(c3ccc(F)cn3)[C@@H]2C1 252502829 UUHMAHSQLWEZEB-CMPLNLGQSA-N 235.306 1.751 0 50 BDAA COC(=O)[C@@H]1CCc2nnc(C(C)(C)C)n2C1 261122432 JSEMBNFNRCCTCF-MRVPVSSYSA-N 237.303 1.311 0 50 BDAA CCN(Cc1cnc(OC)nc1)CC1CC1 823082065 STIBKMNIZASUJA-UHFFFAOYSA-N 221.304 1.717 0 50 BDAA C[C@H](N=c1[nH]nc(-c2ccncc2)[nH]1)C1CC1 1875275375 DUGMMSSQOHGOMN-QMMMGPOBSA-N 229.287 1.499 0 50 BDAA C=CC(=O)NC[C@H]1CCC[C@@]2(CCOC2)O1 1776006823 WPFTVJYGYCIOKE-PWSUYJOCSA-N 225.288 1.017 0 50 BDAA C=CC(=O)NCc1cc(COC)cs1 1335286654 BJFNPDAKOQGCGD-UHFFFAOYSA-N 211.286 1.697 0 50 BDAA CC(=O)N1CCC[C@]1(CO)c1ccccc1 1348730153 XHYDXSICJADXTR-ZDUSSCGKSA-N 219.284 1.517 0 50 BDAA COC(=O)C[C@H]1COc2cc(O)ccc21 72482122 RHMDISFJOKCCAQ-ZETCQYMHSA-N 208.213 1.431 0 50 BDAA in-vitro Cc1noc([C@H]2COCCN2Cc2cc[nH]c2)n1 170087165 AXCNXXHHUTYLJF-LLVKDONJSA-N 248.286 1.280 0 50 BDAA CCSCCN1[C@@H](C)[C@H](C)NC(=O)[C@H]1C 585116939 MTZWSNJXBDXZGM-LPEHRKFASA-N 230.377 1.337 0 50 BDAA C[C@@H]1C[C@@H](NCc2cnsc2)CCO1 687225794 WZGAXPUOLGUNQU-SCZZXKLOSA-N 212.318 1.800 0 50 BDAA CCO[C@H]1CCN(C(=O)Nc2nc(C)no2)C1 930755935 STKOURHXHYGQHH-QMMMGPOBSA-N 240.263 1.021 0 50 BDAA CCOC(=O)c1cnc(Cl)c(O)c1 215536220 XCWFGLKZMHUQLT-UHFFFAOYSA-N 201.609 1.617 0 50 BDAA C[C@H]1C[C@H](O)CN1C(=O)CC(C)(F)F 307706107 WVAQCQOJISCOBP-BQBZGAKWSA-N 207.220 1.013 0 50 BDAA N[C@@H]1CCN(Cc2ccccc2)CC1(F)F 118360054 UYGYDHWSKUCHFY-LLVKDONJSA-N 226.270 1.855 0 50 BDAA in-vitro COc1cccc2c1C[C@@H](C(=O)O)CC2 5227864 VOAFGTBETRJDPU-VIFPVBQESA-N 206.241 1.885 0 50 BDAA in-vitro C[C@@H]1CC2(CCC2)CN1C(=O)[C@](C)(O)C1CC1 334395588 BUGGTFRYNXGGON-ZWNOBZJWSA-N 237.343 1.939 0 50 BDAA COc1cc(C(N)=O)ccc1Br 15021269 YHMZDFBWPAFJOJ-UHFFFAOYSA-N 230.061 1.557 0 50 BDAA in-vitro NN1C(=O)c2cccc3cc(O)cc(c23)C1=O 5059642 IGDASURZQZXOAY-UHFFFAOYSA-N 228.207 1.015 0 50 BDAA O=C(c1ccncc1)n1nnc2ccccc21 5520081 FVEXIHSMWMFMRK-UHFFFAOYSA-N 224.223 1.515 0 50 BDAA C[C@@H](CN)Cn1ccc(C(F)(F)F)n1 12357768 BASYXSJHXKSXBO-LURJTMIESA-N 207.199 1.497 0 50 BDAA CN1C[C@H]2CN(c3ccccc3)C[C@H]2C1 15782891 NNBJPCWQEMXQPU-TXEJJXNPSA-N 202.301 1.684 0 50 BDAA CC(=O)Nc1cn(-c2ccccc2)nn1 238123494 CPXFDIBPYJNESU-UHFFFAOYSA-N 202.217 1.226 0 50 BDAA O=C(O)c1cccnc1Oc1cccnc1 34937723 BBOCDFBQFGUCCI-UHFFFAOYSA-N 216.196 1.967 0 50 BDAA in-vitro O=C([C@@H]1C=CCN1)N(Cc1cccnc1)C1CC1 1857689267 LOSIAIPXMKBWBC-ZDUSSCGKSA-N 243.310 1.101 0 50 BDAA CC(=O)Nc1ccc(CN[C@@H]2COC[C@H]2C)cn1 926317966 WXMKHWVYMYUMLF-BXKDBHETSA-N 249.314 1.165 0 50 BDAA CCc1ncnc(NC[C@@H](C)C[C@@H](C)O)c1F 271173493 KVRSVHIMTVUJHD-DTWKUNHWSA-N 241.310 1.997 0 50 BDAA O=C(C[C@H]1C=CCC1)N[C@H]1C[C@@H](C(=O)O)C1 263200079 JUQMZVZMDMNFHL-LPEHRKFASA-N 223.272 1.322 0 50 BDAA Cc1nc[nH]c1CNC(=O)[C@@H]1C[C@H]1C1CC1 333074704 VRVOKYCOHRAKLN-VHSXEESVSA-N 219.288 1.380 0 50 BDAA Cc1ccncc1NC(=O)c1nccnc1N 358903446 LSVPOYZAZKYPSG-UHFFFAOYSA-N 229.243 1.015 0 50 BDAA COc1ccc(NC(=O)[C@@H](C)NC2CC2)cn1 382986608 WFPSOEXMGFWUOB-MRVPVSSYSA-N 235.287 1.169 0 50 BDAA CC(=O)N1CCN(c2ccc(F)cc2)CC1 60685 UZEZNYRFOKQIKJ-UHFFFAOYSA-N 222.263 1.494 0 50 BDAA CCCc1cnc(N2CCCNCC2)nc1 66456 VCYGWMDVJHDLFT-UHFFFAOYSA-N 220.320 1.229 0 50 BDAA COc1ccc(C2(C(N)=O)CCCC2)cc1 619320 KPNUZWFOSIZSCN-UHFFFAOYSA-N 219.284 1.992 0 50 BDAA CCOC[C@@H](O)CSc1nc(C)cc(C)n1 2496775 AKIUFJBJVWAPKZ-SNVBAGLBSA-N 242.344 1.583 0 50 BDAA C[C@@]1(NCc2ccccc2)CCS(=O)(=O)C1 3865870 QUZCDXMSDWMIPD-GFCCVEGCSA-N 239.340 1.353 0 50 BDAA COc1cc2c(cc1OC)C[C@H](C)NC2 4262282 SRXUBSWMMKWIBE-QMMMGPOBSA-N 207.273 1.738 0 50 BDAA Cn1c(CCCO)nc2cc(N)ccc21 4859359 MOTAGPUCSMKTQT-UHFFFAOYSA-N 205.261 1.080 0 50 BDAA CC(=O)Nc1cccc(C(=O)NC(C)C)c1 9478982 FCPXYZFDOSUHTI-UHFFFAOYSA-N 220.272 1.783 0 50 BDAA Cc1[nH]c2nc(C(F)(F)F)nn2c(=O)c1C 100726858 LDSROQBGYDCGCC-UHFFFAOYSA-N 232.165 1.053 0 50 BDAA O=S1(=O)C=C[C@H](NCc2ccccc2)C1 53943747 TWHVPYIIKNOXRH-NSHDSACASA-N 223.297 1.087 0 50 BDAA COc1ccc([C@@H]2NC(=O)C2(C)C)cc1OC 310424209 LQUOCAQVMRRALT-NSHDSACASA-N 235.283 1.901 0 50 BDAA Cc1cc(=O)[nH]c2ccc(S(=O)(=O)O)cc12 65361965 AARZHOHYUAHHNW-UHFFFAOYSA-N 239.252 1.083 0 50 BDAA CC(=O)Nc1cc(C(C)=O)c(O)c([N+](=O)[O-])c1 143682561 LUSCJQUQAZJVSR-UHFFFAOYSA-N 238.199 1.461 0 50 BDAA c1cc(CN2CCCC[C@H]2c2nc[nH]n2)ccn1 121815959 CYYAAMUCBVMKGA-LBPRGKRZSA-N 243.314 1.927 0 50 BDAA COc1cc(-n2cccn2)ccc1C=O 147426751 JOSLWMHZVILTFG-UHFFFAOYSA-N 202.213 1.693 0 50 BDAA N[C@H](Cc1ccc2ccccc2c1)C(=O)O 128259 JPZXHKDZASGCLU-GFCCVEGCSA-N 215.252 1.794 0 50 BDAA biogenic,in-vitro Cc1ncc(C(=O)N(C)c2cnn(C)c2)c(C)n1 330710367 PAQCYYCFBGCVDM-UHFFFAOYSA-N 245.286 1.104 0 50 BDAA c1cc(CNCCCn2ccnc2)ccn1 39170029 QWKABRUIDAEGCV-UHFFFAOYSA-N 216.288 1.458 0 50 BDAA Cc1n[nH]c(C)c1[C@H](C)C(=O)N1CCC1 130956516 TYCLQMZJZXKVMW-ZETCQYMHSA-N 207.277 1.362 0 50 BDAA CCn1cc(N(CC(=O)OC)CC(C)C)cn1 328600192 WNGBKVFHVGJWON-UHFFFAOYSA-N 239.319 1.538 0 50 BDAA Cc1ccnc(N2C[C@@H]3[C@@H](C2)C3(C)C)n1 136252534 VFLFHHPMFSTSQZ-NXEZZACHSA-N 203.289 1.877 0 50 BDAA C[C@@]1(C(=O)O)Cc2ccccc2NC1=O 144416717 ZSTNDRNEHHDPQB-LLVKDONJSA-N 205.213 1.272 0 50 BDAA CC(=O)C(C(C)=O)C(=O)C1CCCCC1 721132081 LGNKXIRNHJBXPQ-UHFFFAOYSA-N 210.273 1.930 0 50 BDAA c1nc(N2CCOC3(CCC3)C2)c2cc[nH]c2n1 270770897 GYZPMQCRHMOTSA-UHFFFAOYSA-N 244.298 1.717 0 50 BDAA CC(=O)N(C)CC(=O)Nc1cccnc1C1CC1 1351857058 SNZSHTNJYGQVHD-UHFFFAOYSA-N 247.298 1.376 0 50 BDAA CC(C)(C)OC(=O)N[C@H]1C[C@]12CCNC2 39093678 MWTHZUMWDMOWQO-KWQFWETISA-N 212.293 1.263 0 50 BDAA in-vitro C[C@H]1CN(C(=O)N=c2ccc(C3CC3)n[nH]2)[C@H]1C 585119433 HPZJTGKGTMNNCU-IUCAKERBSA-N 246.314 1.648 0 50 BDAA COC(=O)c1ccc2c(c1)nnn2C1CC1 85210120 UIFVVSTTZRWKFU-UHFFFAOYSA-N 217.228 1.553 0 50 BDAA in-vitro C[C@@H]1CN(C(=O)Nc2ccncc2)CCC1=O 170613424 JDIYBLZMLDXBHT-SECBINFHSA-N 233.271 1.524 0 50 BDAA COCc1[nH]nc(C)c1Br 42384095 UXQSDVYMXCEJHH-UHFFFAOYSA-N 205.055 1.627 0 50 BDAA in-vitro CC[C@@H]1CN(CC)CCN1c1ccnc(C)n1 408519739 XEUJLECGSJQYLH-GFCCVEGCSA-N 234.347 1.706 0 50 BDAA CNC(=O)/C=C1\NC(C)(C)Cc2ccccc21 211114 JOHLXSYQNOBEBL-WQLSENKSSA-N 230.311 1.698 0 50 BDAA C[C@@H](NC1CC(C)(C)C1)c1cnnn1C 926733261 LYTDCBIBVLOBQZ-MRVPVSSYSA-N 208.309 1.654 0 50 BDAA CN1C[C@@H](n2ccnc2-c2nccs2)CC1=O 1875249288 PTVBAFSXRIVABI-QMMMGPOBSA-N 248.311 1.410 0 50 BDAA Cc1nc(C)c(-c2nnc(S)n2C)s1 120445 VTPTUNHSVKMSOT-UHFFFAOYSA-N 226.330 1.844 0 50 BDAA in-vitro O=C(O)c1ccccc1C(=O)N1CCCC1 142147 QCEUWPGTKKABMR-UHFFFAOYSA-N 219.240 1.621 0 50 BDAA in-vitro Nc1cc(=O)n(C(=O)C2CCCCC2)o1 216624655 CZZFADZPKFPKIM-UHFFFAOYSA-N 210.233 1.244 0 50 BDAA in-vitro O=C(N[C@@H]1CC[C@H](F)C1)c1ccncc1 334171208 BHNCHHMPNGVLRB-VHSXEESVSA-N 208.236 1.702 0 50 BDAA COc1ccc(Cn2cc(C=O)cn2)cc1 34498439 HHSVPEKERHITDE-UHFFFAOYSA-N 216.240 1.753 0 50 BDAA in-vitro C[C@H](CN(C)C)NC(=O)C(=O)C1CCCCC1 2325811231 GJFUUWPDKKXKFB-SNVBAGLBSA-N 240.347 1.202 0 50 BDAA CN1C[C@H](C(=O)N2CCc3ccccc32)CC1=O 12416712 KIKQQTKRQBMOFC-LLVKDONJSA-N 244.294 1.054 0 50 BDAA O=C(O)C[C@@H]1Oc2ccc(Cl)cc2NC1=O 5137608 MOZBBVBSBDWULD-QMMMGPOBSA-N 241.630 1.514 0 50 BDAA O=Cc1cncc(N2CCC(F)(F)C2)c1 169725602 BIRZDYQZXWEIOG-UHFFFAOYSA-N 212.199 1.740 0 50 BDAA CC(C)(C)OC(=O)N1CCCC[C@H]1C(N)=O 4241175 KIFYKONQFFJILQ-QMMMGPOBSA-N 228.292 1.261 0 50 BDAA biogenic,in-vitro C[C@H](NC(=O)Nc1ccccc1Cl)C(=O)O 5147800 WQFVYGFYMSRCFT-LURJTMIESA-N 242.662 1.935 0 50 BDAA in-vitro NCc1cccc(NC(=O)c2ccco2)c1 12481401 YFHUTGIMZXHIFQ-UHFFFAOYSA-N 216.240 1.991 0 50 BDAA in-vitro CN(CC(=O)O)C[C@@H]1C[C@H]1c1ccccc1 568065757 FMFJICIMKHUIHH-RYUDHWBXSA-N 219.284 1.807 0 50 BDAA COC[C@H](C)NCc1ccc2nsnc2c1 824344086 GRMPECCVQLOCDS-QMMMGPOBSA-N 237.328 1.816 0 50 BDAA Cc1nocc1CC(=O)NOCc1cccnc1 2325766268 NHIFREZXMMTZRP-UHFFFAOYSA-N 247.254 1.169 0 50 BDAA Cc1n[nH]c(=O)nc1Nc1cccc(Cl)c1 145759 GGZREEQKQCBYOP-UHFFFAOYSA-N 236.662 1.870 0 50 BDAA O=c1ccc(Cl)nn1-c1ccc(Cl)nn1 1696651 RIFBOVNFYVRSAD-UHFFFAOYSA-N 243.053 1.329 0 50 BDAA N[C@@H](Cc1c[nH]c2ccc(Cl)cc12)C(=O)O 2572392 TUKKZLIDCNWKIN-VIFPVBQESA-N 238.674 1.776 0 50 BDAA biogenic,in-vitro COCCNCCOc1ccc(C)cc1C 2931909 OXMPIPUTIQTBCN-UHFFFAOYSA-N 223.316 1.918 0 50 BDAA CN1CCC[C@@H]1C(=O)Nc1cncc(F)c1 281727214 NVRFAXREYVYWGO-SNVBAGLBSA-N 223.251 1.253 0 50 BDAA CC(=O)N(C)Cc1cc2ccccc2[nH]c1=O 8989756 SYUCZLRTIDBHSQ-UHFFFAOYSA-N 230.267 1.506 0 50 BDAA c1ccc(Cc2ncnc3c2CNCC3)cc1 20442473 NVALTAMLSIENGH-UHFFFAOYSA-N 225.295 1.713 0 50 BDAA CNc1ccc(Br)cc1C(N)=O 66323450 MIPMEJPLAIPEIQ-UHFFFAOYSA-N 229.077 1.590 0 50 BDAA Cc1[nH]nc([C@@H]2NCCc3[nH]cnc32)c1Cl 67724637 WDTOBGATGGAPGQ-SNVBAGLBSA-N 237.694 1.330 0 50 BDAA O=C(O)c1cc(Cl)c2c(c1)C(=O)OC2=O 113176082 KEYVVMODSGANOW-UHFFFAOYSA-N 226.571 1.349 0 50 BDAA Cn1ccc(CC(=O)Nc2ccccn2)c1 65373078 IXIBYAXCPGPCLU-UHFFFAOYSA-N 215.256 1.601 0 50 BDAA COc1ccccc1CCCN[C@@H]1CCCNC1 67676398 NBWDORVJUMADHK-CQSZACIVSA-N 248.370 1.969 0 50 BDAA Cc1cnc2cc(C(=O)O)nn2c1C(F)(F)F 223251577 FKJOHJWOOSUSGH-UHFFFAOYSA-N 245.160 1.755 0 50 BDAA COC(=O)C1CCC2(CC1)OCCO2 66349379 XUTIURCKMWHHLX-UHFFFAOYSA-N 200.234 1.093 0 50 BDAA in-vitro C[C@H](Oc1ccnc(N)c1)C(F)(F)F 227672219 ADOXWNWNWJTEFW-YFKPBYRVSA-N 206.167 1.993 0 50 BDAA CCCCNCCCN1CCOCC1 2509943 AWXNXBGZWQGAMM-UHFFFAOYSA-N 200.326 1.098 0 50 BDAA in-vitro COC(=O)c1ccc(C(=O)OC(C)(C)C)cn1 38764722 XABUQHDIXPOBCU-UHFFFAOYSA-N 237.255 1.824 0 50 BDAA CC1(C)[C@H]2CN(S(=O)(=O)CCC3CC3)C[C@@H]21 334332822 RUNLLAHDRUCOSR-QWRGUYRKSA-N 243.372 1.704 0 50 BDAA O=C([C@H]1CC12CC2)N1CC[C@H](O)C12CCCC2 335031381 TWYGVNVCXPMPNV-MNOVXSKESA-N 235.327 1.693 0 50 BDAA CC(C)(C)OC(=O)NC[C@@H]1CC(F)(F)CN1 95743008 KEWAAHJOSNDLHV-ZETCQYMHSA-N 236.262 1.508 0 50 BDAA CC[C@@]1(CO)CCCN(Cc2cncnc2)C1 91519399 QAXBNMRZYWKQGS-CYBMUJFWSA-N 235.331 1.461 0 50 BDAA CC(C)(C)OC(=O)NC(C)(C)C1CNC1 238119828 OJURJDDXYFRCBQ-UHFFFAOYSA-N 214.309 1.509 0 50 BDAA CCCNC(=O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O 233073088 RHFHIRIZGUBNHQ-AATLWQCWSA-N 223.272 1.036 0 50 BDAA CSC1CN(C(=O)OC(C)(C)C)C1 146379311 PBXTWTZHEKIAJE-UHFFFAOYSA-N 203.307 1.969 0 50 BDAA CCc1ccc(C(=O)NCCc2nccn2C)[nH]1 534673045 GTLAJXLPKIMXPF-UHFFFAOYSA-N 246.314 1.283 0 50 BDAA Cc1nnsc1CNC(=O)[C@@]1(C)CCCO1 292419455 PUQVETMGMKEZSD-SNVBAGLBSA-N 241.316 1.032 0 50 BDAA Nc1cccc(-c2nocc2CCCO)c1 675067988 PSTWZIIQVAUNLV-UHFFFAOYSA-N 218.256 1.849 0 50 BDAA COCCNC(=O)[C@@H](C)n1cnc2ccccc21 65394288 DSGXVXVLFALXGZ-SNVBAGLBSA-N 247.298 1.360 0 50 BDAA C=CC(=O)N1CCC[C@@H](C[C@@H]2CCOC2)C1 952884508 HQHDVXVYBREPJV-RYUDHWBXSA-N 223.316 1.838 0 50 BDAA O=C(O)c1cc(OCc2ccccc2)cnn1 953111067 IEDCGILZSXRKPZ-UHFFFAOYSA-N 230.223 1.754 0 50 BDAA Brc1cncc(N2CCOCC2)n1 40448397 OVLIISDBFJFQQH-UHFFFAOYSA-N 244.092 1.076 0 50 BDAA in-vitro CC(C)(C)OC(=O)N[C@@H]1CCNC[C@@H]1F 79035482 MPIIBGAKGQZLDK-JGVFFNPUSA-N 218.272 1.211 0 50 BDAA in-vitro CCOc1cc(C(=O)OC)ccc1C=O 91305140 UIOIPBDTRCVPNJ-UHFFFAOYSA-N 208.213 1.684 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1C[C@@H]2CC[C@H](C1)C2O 95629914 XKTZALADSXGEHI-ULKQDVFKSA-N 227.304 1.624 0 50 BDAA in-vitro CO[C@@H]1CN(C(=O)c2ccon2)CC[C@@H]1C 187772170 BNVTUARFWZGBIS-WCBMZHEXSA-N 224.260 1.172 0 50 BDAA Cc1nn(C)cc1NC(=O)N1CCC[C@@H](C)C1 189716463 WMDLCOFUVSYKOZ-SECBINFHSA-N 236.319 1.992 0 50 BDAA C[C@H]1CCN(c2cc(Cl)ccn2)C[C@H]1O 725685085 NZBFFCWTZBZVFJ-WCBMZHEXSA-N 226.707 1.942 0 50 BDAA N=c1cc(COC(=O)[C@H]2CC=CCC2)cc[nH]1 585081007 ZIPZHKGTPASSOC-NSHDSACASA-N 232.283 1.894 0 50 BDAA Cc1cc(N2CC[C@H]3C[C@H]32)n2ncnc2n1 804688636 KYHWTFVTAHMKLS-DTWKUNHWSA-N 215.260 1.031 0 50 BDAA C[C@H]1Sc2ccc(C(=O)O)cc2NC1=O 336196 QSSXMCACTGDTCK-RXMQYKEDSA-N 223.253 1.818 0 50 BDAA in-vitro CS(=O)(=O)c1ccc2ccn(O)c2c1 86753 DSXUTUMPWBBNSD-UHFFFAOYSA-N 211.242 1.282 0 50 BDAA in-vitro COC(=O)CC(=O)c1ccc(OC)cc1O 13820390 AZJQOYPDNARFMM-UHFFFAOYSA-N 224.212 1.147 0 50 BDAA in-vitro C[C@@H]1CC[C@@H](C)N(C(=O)NC[C@H]2CCCO2)C1 246649087 CUQVXWICDFUSOD-IJLUTSLNSA-N 240.347 1.995 0 50 BDAA CC1(C(=O)NCc2noc(-c3ccco3)n2)CC1 1634612980 SCYHVJJJWOYAGB-UHFFFAOYSA-N 247.254 1.746 0 50 BDAA NCc1nnc(N2CC3C[C@H]4CC2C[C@@H](C3)C4)o1 1772712559 SJDJWMLNEZVKOG-IXBNRNDTSA-N 248.330 1.543 0 50 BDAA Cc1cc(=O)[nH]c(Nc2ccccc2)n1 17782157 ZQASUEBEKLHMME-UHFFFAOYSA-N 201.229 1.822 0 50 BDAA N[C@H](Cc1ccc(Br)cc1)C(=O)O 32334 PEMUHKUIQHFMTH-MRVPVSSYSA-N 244.088 1.404 0 50 BDAA biogenic,in-vitro CC(C)(C)[C@@H](CCC(=O)O)CC(=O)O 2163734 LHSCNQRBIIDZCB-ZETCQYMHSA-N 202.250 1.988 0 50 BDAA in-vitro c1ccc([C@H]2NCCc3nc[nH]c32)nc1 8733337 QAGHLLMJFGLYIP-SNVBAGLBSA-N 200.245 1.040 0 50 BDAA biogenic,in-vitro COc1ccc(NC(=O)c2ccncc2)cn1 9379090 IQZBSOABMMIATF-UHFFFAOYSA-N 229.239 1.738 0 50 BDAA C[C@@H]1OCC[C@@]1(O)CNC(=O)C(C)(C)C1CC1 331602744 DIFXYSOXVYPHOX-TVQRCGJNSA-N 241.331 1.079 0 50 BDAA O=C(NC[C@@H]1CCCO1)c1ccc(F)cc1 136041 YLCHGPYMLNKWSY-NSHDSACASA-N 223.247 1.735 0 50 BDAA CCOc1ccc(S(=O)(=O)N(C)C)cc1 380186 XSTHITZVAIQOGN-UHFFFAOYSA-N 229.301 1.336 0 50 BDAA N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O 1652105 GWHQTNKPTXDNRM-QMMMGPOBSA-N 234.082 1.948 0 50 BDAA N[C@H](CC(=O)O)c1cc(F)cc(F)c1 2504829 OYIOVKBLAKVZEC-MRVPVSSYSA-N 201.172 1.439 0 50 BDAA Cc1ccccc1NC(=O)CSC1=NCCN1 2597802 XZRKKWNEIRUUBT-UHFFFAOYSA-N 249.339 1.626 0 50 BDAA CCn1c(=O)c(C)nc2cc(C(=O)O)ccc21 4206092 XDMONCLSHJEVSR-UHFFFAOYSA-N 232.239 1.423 0 50 BDAA CCOC(=O)[C@@H]1CCCN(C2CCNCC2)C1 4312829 NCCMYMPJFQWVCO-LLVKDONJSA-N 240.347 1.014 0 50 BDAA in-vitro CCCCN(Cc1cnc(C)nc1N)C(C)=O 4529663 ACWMLBVSMRJRRO-UHFFFAOYSA-N 236.319 1.516 0 50 BDAA NCCCN1CC[C@@H](c2ccccc2)C1 8737717 ZVWBNKZIXYWKTC-CYBMUJFWSA-N 204.317 1.825 0 50 BDAA CCOc1cc(CO)c(Br)cn1 306537664 RMVBVZYWSZWBLP-UHFFFAOYSA-N 232.077 1.735 0 50 BDAA C[C@@H]1CCN(C(=O)C[C@H]2CNCCO2)[C@H](C)C1 252134980 LJNWJCNKYWCLFI-UTUOFQBUSA-N 240.347 1.012 0 50 BDAA CC(=O)N1CC(c2nc(CC3CCC3)no2)C1 329697243 YEZHNJJQMQPQAL-UHFFFAOYSA-N 235.287 1.358 0 50 BDAA Nc1nc2nccc(-c3cccs3)n2n1 169636 OOOMCZWDEQGXMD-UHFFFAOYSA-N 217.257 1.435 0 50 BDAA CCC[C@H](NC(=O)OC(C)(C)C)C(=O)O 1579886 INWOAUUPYIXDHN-ZETCQYMHSA-N 217.265 1.764 0 50 BDAA biogenic,in-vitro Cc1[nH]c(=O)[nH]c(=O)c1-c1cc2ccccc2o1 32500760 OKXPIVJGFBDVSX-UHFFFAOYSA-N 242.234 1.785 0 50 BDAA CCOC(=O)CS(=O)(=O)Cc1ccccc1 34183555 KQCBLFUXPRFYDD-UHFFFAOYSA-N 242.296 1.165 0 50 BDAA O=c1scnn1C[C@@H](O)CC1CCCC1 333572773 MRZNNCBWKRXVNW-VIFPVBQESA-N 228.317 1.246 0 50 BDAA COc1ccncc1NC(=O)[C@@]1(C)C[C@@H]1F 335043889 USMLULWJOWHGGY-ONGXEEELSA-N 224.235 1.777 0 50 BDAA C[C@H]1CCn2ncc(C(=O)NC3CC3)c2C1 335507983 SJDOVPHUBCGZAX-QMMMGPOBSA-N 219.288 1.358 0 50 BDAA CN(C(=O)CO)C1CCC(F)(F)CC1 335828723 LKSRZTSQQVODPI-UHFFFAOYSA-N 207.220 1.015 0 50 BDAA O=C(O)Cc1cncc([C@H]2CCCCN2)c1 86003150 MCXRVULLNLEINL-LLVKDONJSA-N 220.272 1.523 0 50 BDAA CN(C[C@H]1CCOC1)C(=O)N1CCSCC1 335067277 YNNYOEAOZRVMEM-SNVBAGLBSA-N 244.360 1.124 0 50 BDAA CC[C@H](Nc1cc(C)nc(N)n1)c1nc(C)no1 91474353 METYIJMBOOHHKW-QMMMGPOBSA-N 248.290 1.622 0 50 BDAA O=C(O)Cc1ccc(O)nc1C(F)(F)F 238692538 SXZOPCKQYQAACZ-UHFFFAOYSA-N 221.134 1.433 0 50 BDAA CC(C)[C@H](CNc1cc(N)ncn1)N1CCCC1 1120880472 IJFOWEYGIGORKC-NSHDSACASA-N 249.362 1.591 0 50 BDAA O=C1CC(C(=O)O)=Cc2ccccc2N1 238701118 RVVIIOWGNLXYGX-UHFFFAOYSA-N 203.197 1.497 0 50 BDAA CC(C)=CC(=O)N1C[C@@H](C)[C@](O)(C2CC2)C1 91769370 SCTCOYYPWUTHMB-MFKMUULPSA-N 223.316 1.572 0 50 BDAA CN(CCN(C)C1CC1)C(=O)c1ccsn1 294997693 NUNBADLLSVNLAJ-UHFFFAOYSA-N 239.344 1.309 0 50 BDAA CCOC(=O)c1cnc2n1CC=C(Cl)O2 261508972 YSJSQQFHLRGQOV-UHFFFAOYSA-N 228.635 1.532 0 50 BDAA N[C@H]1[C@H]2CC[C@@H]1CN(C(=O)C[C@@H]1CC1(F)F)C2 534645488 YAFJKBBFUJKIDK-PKIKSRDPSA-N 244.285 1.227 0 50 BDAA COc1cc(Br)cc(N)n1 238453343 OODYYMJBNVYSLH-UHFFFAOYSA-N 203.039 1.435 0 50 BDAA COc1cc(OC)c2c(c1Cl)NC(=O)C2=O 382645885 XKCUBAAAVCWCBV-UHFFFAOYSA-N 241.630 1.492 0 50 BDAA Nc1ncc(-c2ccc(C=O)cc2)cc1C(=O)O 65347218 SIKDKDMFLKXFLD-UHFFFAOYSA-N 242.234 1.842 0 50 BDAA in-vitro Cc1cc2c[nH]nc2cc1[C@@H]1NCCC[C@@H]1CN 757212121 LZUFYKYGKBUOOE-QMTHXVAHSA-N 244.342 1.871 0 50 BDAA Cc1cc[nH]c1C(=O)N[C@@H](C)C[C@H]1CCOC1 797930863 WZOMMYJHHXKREK-WDEREUQCSA-N 236.315 1.868 0 50 BDAA Cc1ccnc(N2CCCC[C@H]2c2nc[nH]n2)n1 302130591 JZFXPJJPRKPCBE-JTQLQIEISA-N 244.302 1.635 0 50 BDAA CN(C)[C@H]1[C@@H]2CN(c3nc4ccccc4o3)C[C@@H]21 408523526 SNKWUINQAUKHFM-IWIIMEHWSA-N 243.310 1.824 0 50 BDAA C=C(OC)C(=O)N1CCOC2(CCCCC2)C1 408522188 FEXRICOIOCKMBZ-UHFFFAOYSA-N 239.315 1.708 0 50 BDAA CC[C@@H](Oc1ccc(C)c(F)c1)C(N)=O 192576034 VSKUFBHHLPVYLI-SNVBAGLBSA-N 211.236 1.777 0 50 BDAA CC(C)(C)OC(=O)NC[C@H](N)C(C)(C)C 144594959 OTSWUUVDIYKZTD-QMMMGPOBSA-N 216.325 1.885 0 50 BDAA in-vitro O=C(O)c1ccnc(N2CCCCCC2=O)c1 213566967 IMKDDOJMCVNWTH-UHFFFAOYSA-N 234.255 1.687 0 50 BDAA CCc1cc(C)c(C(=O)NCCC(=O)O)o1 222121782 VFVFCRKBGHUKMC-UHFFFAOYSA-N 225.244 1.355 0 50 BDAA CN1CCN(c2ccc(CO)cc2F)CC1 34956767 ZASYEYNRJJRDFF-UHFFFAOYSA-N 224.279 1.070 0 50 BDAA in-vitro C[C@@H](Nc1ccncc1Cl)C(=O)NC1CC1 162574649 IUVKQHOBCUMQFX-SSDOTTSWSA-N 239.706 1.814 0 50 BDAA CCn1cc(NC(=O)c2ccn(C(C)C)n2)cn1 264962114 DWGPADATSGODEB-UHFFFAOYSA-N 247.302 1.933 0 50 BDAA CCOC(=O)[C@@H]1CCCC[C@@H]1C(=O)O 5650631 XGRJGTBLDJAHTL-JGVFFNPUSA-N 200.234 1.441 0 50 BDAA NCc1ccc(C(=O)N2CCCC2)cc1 12505459 PNVVNCBOVQVCIR-UHFFFAOYSA-N 204.273 1.381 0 50 BDAA in-vitro O=C(OCc1ccccc1)N1C[C@@H]2CN[C@@H]2C1 16697395 BCONCMOUSFKNCK-NWDGAFQWSA-N 232.283 1.227 0 50 BDAA CCCNC(=O)NCC(N)(CC)CC 168501226 DUBBCOCXQUBWJM-UHFFFAOYSA-N 201.314 1.213 0 50 BDAA O=C(O)c1cc(C(=O)O)c2ccccc2n1 183782 JPGZDTDZZDLVHW-UHFFFAOYSA-N 217.180 1.631 0 50 BDAA in-vitro CC1(C)[C@H]2CC[C@@]13CS(=O)(=O)N[C@H]3C2 120428 DPJYJNYYDJOJNO-NRPADANISA-N 215.318 1.114 0 50 BDAA in-vitro Nc1ccc2nc(N3CC(CO)C3)sc2c1 309579029 RICRFFKLYBSMMG-UHFFFAOYSA-N 235.312 1.307 0 50 BDAA CN(CCO)C(=O)[C@@H]1CCCCC1(F)F 327918768 SFDPTKCYWMZZAS-QMMMGPOBSA-N 221.247 1.263 0 50 BDAA C[C@@H](N[C@@H]1CC[C@H](C(=N)O)C1)[C@H]1CCCCN1 333241591 DYVPCAXTRPDTFZ-WRWGMCAJSA-N 239.363 1.811 0 50 BDAA COC(=O)CCS(=O)(=O)c1ccc(C)cc1 225767 LXFORVRFXINBSA-UHFFFAOYSA-N 242.296 1.332 0 50 BDAA CCOC(=O)C[C@]1(O)CCOC(C)(C)C1 295447 XVUNXYZHZYCXHC-LLVKDONJSA-N 216.277 1.260 0 50 BDAA biogenic O=C(Nn1cnnc1)c1cc2c(s1)CCCC2 1056285 RXTWRQKQVMERPH-UHFFFAOYSA-N 248.311 1.602 0 50 BDAA CCOC(=O)c1cc(OC)c(OC)c(OC)c1 1634150 UEOFNBCUGJADBM-UHFFFAOYSA-N 240.255 1.889 0 50 BDAA endogenous,in-man O=C(Nc1cn[nH]c1)[C@H]1CCCc2[nH]ncc21 134534800 OZCLNZWFGMFEQK-QMMMGPOBSA-N 231.259 1.191 0 50 BDAA CC(C)S(=O)(=O)[C@@H]1C[C@H]2CC[C@H]1C2 100980927 WGYVIEAFDYJBIC-LPEHRKFASA-N 202.319 1.998 0 50 BDAA O=C(O)c1cc(Br)cc(C(=O)O)n1 22004139 JVCWTTKJXQPITQ-UHFFFAOYSA-N 246.016 1.241 0 50 BDAA CCC1(CO)COC(c2ccco2)OC1 284983 YKAFXJZVYUOEIY-UHFFFAOYSA-N 212.245 1.714 0 50 BDAA biogenic C[C@H](O)CN(CC1CCCCC1)C[C@@H](C)O 2498719 IDKZBAVMSJFTQT-TXEJJXNPSA-N 229.364 1.630 0 50 BDAA Nc1nonc1NC(=O)c1ccc(Cl)cc1 4686802 PFMZRTQDNICBFP-UHFFFAOYSA-N 238.634 1.558 0 50 BDAA CC[C@@]1(C)C[C@@H]1C(=O)N1CC(OC(F)F)C1 437594435 WKVGSBAEEXAWPW-KCJUWKMLSA-N 233.258 1.873 0 50 BDAA CN(C)c1cc(NC[C@H]2CCCO2)ncn1 32592969 LPHVDLVKTKGCTO-SECBINFHSA-N 222.292 1.134 0 50 BDAA O=C(C[C@H]1CCCCO1)N1CCC[C@@H]1CF 335667392 OKUXFXXPFAGBST-GHMZBOCLSA-N 229.295 1.906 0 50 BDAA CS[C@H]1CCN(c2ncc(F)cn2)C1 294929374 HFZSEQNMBUMQFF-QMMMGPOBSA-N 213.281 1.557 0 50 BDAA O=C(O)c1nc2ccc(C(F)(F)F)cn2n1 258528743 MJQIUZLIHKYVNX-UHFFFAOYSA-N 231.133 1.446 0 50 BDAA COc1ncc([C@@H]2CCCC(=O)C2)c(OC)n1 261506831 BKEOUSACXRADPA-MRVPVSSYSA-N 236.271 1.721 0 50 BDAA CCCC(=O)Nc1ncc(C(=O)O)s1 719937687 HTUDENOHBMGWFS-UHFFFAOYSA-N 214.246 1.580 0 50 BDAA CC(C)(C)OC(=O)N[C@@H]1CC[C@@H](O)C1 64033440 SBUKINULYZANSP-HTQZYQBOSA-N 201.266 1.425 0 50 BDAA in-vitro COCCc1nc(-c2c(C)cc(C)nc2O)n[nH]1 584888068 JFOWMOWFYCMMQV-UHFFFAOYSA-N 248.286 1.378 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@]2(CCC(=O)N2)C1 72194309 KDEWBRLRCKHABS-GFCCVEGCSA-N 240.303 1.276 0 50 BDAA in-vitro CC(C)(C)[C@@H](N)C1(O)CCC2(CC1)OCCO2 958527906 IDSXPHKETIYSDG-SNVBAGLBSA-N 243.347 1.408 0 50 BDAA C[C@H]1CC[C@H](O)CN1C(=O)c1cccn1C 399210996 FZIYLRYSAFVJHG-UWVGGRQHSA-N 222.288 1.011 0 50 BDAA CCc1cc(C(=O)Nc2cnns2)[nH]n1 170607732 JFGMBIJIIHZUSG-UHFFFAOYSA-N 223.261 1.076 0 50 BDAA CCCN(CCCN(C)C)C(=O)CCCOC 170605738 AYQYVRVROCAVDZ-UHFFFAOYSA-N 244.379 1.603 0 50 BDAA C[C@@H]1CCC(=O)CN1C(=O)OC(C)(C)C 95634879 CSTUUOYWLVVNLE-MRVPVSSYSA-N 213.277 1.975 0 50 BDAA in-vitro CO[C@H]1CN(C(=O)c2ccoc2)CC[C@H]1C 188033534 HNILGEFSCKXUIT-KOLCDFICSA-N 223.272 1.777 0 50 BDAA CN(Cc1ccncc1)C1(CO)CCOCC1 191013752 XCPADZURMPDPAN-UHFFFAOYSA-N 236.315 1.055 0 50 BDAA COc1ncc(Br)c(C)c1C=O 694739240 IIDGUFCJFPWYPU-UHFFFAOYSA-N 230.061 1.974 0 50 BDAA Cc1nn(C)cc1-c1cc(C(=O)O)no1 2538050 POAACBFRLKLYDU-UHFFFAOYSA-N 207.189 1.082 0 50 BDAA in-vitro Cc1ccccc1CNCC1(O)CCOCC1 112717060 KVBJSNLKVAGTFH-UHFFFAOYSA-N 235.327 1.626 0 50 BDAA COc1ncc(Br)c(N(C)C)n1 4208951 NOOYIUJOLZYHBS-UHFFFAOYSA-N 232.081 1.314 0 50 BDAA in-vitro Cn1c(=O)cc(C(=O)O)c2ccccc21 12428097 FPUDHXQUWBZZMY-UHFFFAOYSA-N 203.197 1.237 0 50 BDAA biogenic,in-vitro c1cncc(-c2noc(C3CCNCC3)n2)c1 12955125 DYVVZZYZACPGHP-UHFFFAOYSA-N 230.271 1.599 0 50 BDAA in-vitro C[C@H](NC(=O)[C@H]1CC1(C)C)c1ccon1 357939129 GCIMVOGEDLOEIT-JGVFFNPUSA-N 208.261 1.898 0 50 BDAA CC(C)c1ocnc1C(=O)Nc1cnn[nH]1 935596471 JYLYWWWRTPFGRG-UHFFFAOYSA-N 221.220 1.168 0 50 BDAA Cn1c(=O)[nH]c2cc(Br)ccc21 32500765 YNULJBICDDCLTN-UHFFFAOYSA-N 227.061 1.629 0 50 BDAA in-vitro C=CC(=O)N[C@H]1CCC[C@@H]1Cc1cc(C)nn1C 1615563949 ZZMRJYQMMOAFLS-YPMHNXCESA-N 247.342 1.742 0 50 BDAA CC(C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C 19414170 ONGLMOYFXKVCRD-QMMMGPOBSA-N 230.308 1.424 0 50 BDAA O[C@@H](CNCc1ccncc1)c1ccccc1 19871986 RNQIHZNYBSBNCC-AWEZNQCLSA-N 228.295 1.905 0 50 BDAA Cc1cccc(C)c1N1C[C@H](C(=O)O)CC1=O 5001328 PMFQUYSCBXNYOR-SNVBAGLBSA-N 233.267 1.741 0 50 BDAA OC[C@@H]1CCCN1Cc1ccc2c(c1)OCO2 11727403 HYUQEQNTEQNOHP-NSHDSACASA-N 235.283 1.372 0 50 BDAA CC(C)(C)OC(=O)N1CCC(=O)C[C@H]1C(=O)O 12954235 GPBCBXYUAJQMQM-QMMMGPOBSA-N 243.259 1.040 0 50 BDAA S=C1SCCN1CN1CCCCC1 19878079 UZFFPVYUJRRFCF-UHFFFAOYSA-N 216.375 1.764 0 50 BDAA NC[C@H](CS(=O)(=O)O)c1ccc(Cl)cc1 3995577 JYLNVJYYQQXNEK-MRVPVSSYSA-N 249.719 1.270 0 50 BDAA in-vitro CC[C@@H](CO)NC(=O)c1ccccc1Cl 395824 PWIPIFRUDVRHJH-QMMMGPOBSA-N 227.691 1.841 0 50 BDAA CCOC(=O)c1cnc(Cl)cc1N 19801142 OAQIVHCEAFDMTK-UHFFFAOYSA-N 200.625 1.494 0 50 BDAA in-vitro O=C1NCCn2c3c(c(F)c21)CCCC3 220822014 PAFWZCVBLLZBGG-UHFFFAOYSA-N 208.236 1.249 0 50 BDAA O=C1c2ccccc2C(=O)N1c1nccs1 55235 PYVGPAOBJCWIHT-UHFFFAOYSA-N 230.248 1.944 0 50 BDAA COC(=O)c1ccc(CNC(C)(C)C)o1 186088 SRPJENHPLLVPEC-UHFFFAOYSA-N 211.261 1.954 0 50 BDAA CCCN1C(=O)c2ccc(F)cc2C1=O 198109 DYRQHOSQVRFRET-UHFFFAOYSA-N 207.204 1.832 0 50 BDAA CNC(=O)c1ccc2nc(N)sc2c1 246907 AQXKWXHAJJEYCG-UHFFFAOYSA-N 207.258 1.238 0 50 BDAA Cc1ccc(C(=O)NCC(=O)O)cc1C 1465750 ZDHXVMSVUHHHAE-UHFFFAOYSA-N 207.229 1.118 0 50 BDAA in-vitro Fc1ccc(N2CCNCC2)cc1Cl 2579291 MKXFXPRJCBUTLX-UHFFFAOYSA-N 214.671 1.889 0 50 BDAA COc1ccc(C[C@H]2SC(=N)N=C2N)cc1 3959752 XKTBEPSQMXBQQV-SECBINFHSA-N 235.312 1.645 0 50 BDAA Cc1ccc(C)c(N2C[C@@H](C(=O)O)CC2=O)c1 4724361 DCROVTQLKXLIHL-JTQLQIEISA-N 233.267 1.741 0 50 BDAA CCCCNc1nc(N(C)C)nc(=S)[nH]1 4810857 ROLOAFXTVXZRRF-UHFFFAOYSA-N 227.337 1.812 0 50 BDAA O=C(NC1CC1)c1nc(-c2ccc(F)cc2)no1 6747671 LBRZJWLEUNIKLM-UHFFFAOYSA-N 247.229 1.768 0 50 BDAA Cn1cc([C@H]2CCCN2C(=O)C(F)F)cn1 225626112 MXZXDHUECWPZOH-MRVPVSSYSA-N 229.230 1.349 0 50 BDAA O=C(O)COc1ccnc(C(F)(F)F)c1 308834961 VYINLKYJTOWXKJ-UHFFFAOYSA-N 221.134 1.564 0 50 BDAA O=C1C[C@H](C(=O)N2CCCO2)c2ccccc2N1 20537889 SNKCDNRBDRBRSH-JTQLQIEISA-N 246.266 1.276 0 50 BDAA CC[C@@H](OC)C(=O)N[C@H]1CCC[C@H]2C[C@H]21 253393231 ISLCKBDTHDELRT-ZRUFSTJUSA-N 211.305 1.716 0 50 BDAA Nn1c(Cc2ccccc2Cl)n[nH]c1=S 34972168 NZOYFJJZSJIIQF-UHFFFAOYSA-N 240.719 1.899 0 50 BDAA COc1c(C)cccc1C(=O)NC[C@@H]1CCCO1 4813869 KRLMVIKRCKUMCC-NSHDSACASA-N 249.310 1.912 0 50 BDAA CC(C)c1c[nH][nH]c1=NC(=O)[C@@H]1C[C@H]2CC[C@@H]1O2 333772173 RWVHZMQSVVKSIO-KKZNHRDASA-N 249.314 1.461 0 50 BDAA C[C@@H](C[C@@H]1CCCO1)NC(=O)c1cccnc1 333975412 BNXRDXZYWSLCSY-JQWIXIFHSA-N 234.299 1.769 0 50 BDAA O=C(Cc1ccon1)Nc1cncc(F)c1 336595773 JPTSXSVHWJHRMW-UHFFFAOYSA-N 221.191 1.390 0 50 BDAA CN(C[C@@H]1Cc2ccccc2O1)c1ncncn1 222967157 IGHZZOINFMGSCS-NSHDSACASA-N 242.282 1.312 0 50 BDAA NC[C@H]1CCN(C(=O)/C=C/c2cccc(F)c2)C1 178574708 DBIXCYCRBQPHRB-ZYOFXKKJSA-N 248.301 1.646 0 50 BDAA C[C@H]1C[C@H]1c1noc(CC2CCNCC2)n1 86573265 LBBHKSIASQLRNT-WCBMZHEXSA-N 221.304 1.735 0 50 BDAA Cc1ccnc(C(=O)O)c1Br 238467496 GNGKETYLLMGBME-UHFFFAOYSA-N 216.034 1.851 0 50 BDAA NC[C@H]1CCCN1C(=O)C[C@H](N)c1ccccc1 238038581 FVJRGVZTHWKIQJ-OLZOCXBDSA-N 247.342 1.026 0 50 BDAA Cc1ccncc1C(=O)Nc1cnn(C)c1C 335865034 CDLQYDASYHUVDT-UHFFFAOYSA-N 230.271 1.684 0 50 BDAA CCOC(=O)c1nc(O)c2sccc2n1 91301514 MZMHHCYVZKHGQJ-UHFFFAOYSA-N 224.241 1.574 0 50 BDAA COc1cccc(F)c1N[C@@H]1CCNC1=O 184556338 KRQBYUXZRRLJGV-MRVPVSSYSA-N 224.235 1.135 0 50 BDAA COc1ncc(CN(C)Cc2cc(C)no2)cn1 824851803 ILPHYGGOMKBUTJ-UHFFFAOYSA-N 248.286 1.414 0 50 BDAA COc1nccnc1N(C)Cc1cscn1 824853285 RTAVWYSVGCKNCP-UHFFFAOYSA-N 236.300 1.578 0 50 BDAA Nc1nc(CN[C@@H]2CCCSC2)cs1 584888526 SDFVZVMNBJSWPQ-SSDOTTSWSA-N 229.374 1.711 0 50 BDAA COc1c(C)cnc(Cn2c(C)noc2=O)c1C 1875391644 NTDQMSRQLJSWBW-UHFFFAOYSA-N 249.270 1.213 0 50 BDAA Cn1ncc2c1CCCN(Cc1cnsn1)C2 952886906 GFEVOVIPHMQVMP-UHFFFAOYSA-N 249.343 1.220 0 50 BDAA CCCCC[C@@H]1NC(=O)[C@H](CC(C)C)NC1=O 1875278923 XCSINARFDVHXKA-QWRGUYRKSA-N 240.347 1.596 0 50 BDAA C=CC(=O)Nc1ccc(C(=O)NC)cc1OC 1120554899 YHLYAMCXAGYPHH-UHFFFAOYSA-N 234.255 1.179 0 50 BDAA C[C@@H]1C[C@H]1c1nc(-c2cccnc2O)no1 888093047 XSFZFAQWSGOXTN-HTRCEHHLSA-N 217.228 1.961 0 50 BDAA CC(C)(C)OC(=O)NC(C)(C)C1=NCCN1 1772715933 AWRMWHUSBZILST-UHFFFAOYSA-N 227.308 1.291 0 50 BDAA CCC1(CNC(=O)C[C@@]2(O)CCOC2)CCC1 1775999245 CSQNOXXXBWEQAO-ZDUSSCGKSA-N 241.331 1.224 0 50 BDAA C=CC(=O)NCc1ccc(F)c(COC)c1 1338389274 JNNWVTPDVKCFDB-UHFFFAOYSA-N 223.247 1.774 0 50 BDAA CC(C)c1nc(CN2CC[C@@H]3CNC[C@@H]32)co1 1565510743 GVGXBKUBVFKCPC-PWSUYJOCSA-N 235.331 1.592 0 50 BDAA C=CC(=O)N(Cc1ccncc1)C[C@H]1CCCO1 585139936 UKZYPFMCAJIFHT-CYBMUJFWSA-N 246.310 1.775 0 50 BDAA Cc1nsc(N2CCC[C@H](F)C2)n1 306543502 WNXJEGJBHDANGK-ZETCQYMHSA-N 201.270 1.785 0 50 BDAA O=C1NCC[C@H]1Oc1cc(F)ccc1Cl 193543493 IHFGLYLJXDZNGP-MRVPVSSYSA-N 229.638 1.746 0 50 BDAA CCc1nc(Sc2nc(C)ncc2C)n[nH]1 656107203 VGXMXWKQWZRXIU-UHFFFAOYSA-N 235.316 1.925 0 50 BDAA C[C@@H]1CCC(=CC(=O)N2CCC[C@@H]2C(=O)O)C1 1857528838 BTOVVNCAUQBAGP-MWLCHTKSSA-N 237.299 1.808 0 50 BDAA COCCNc1ncc(Br)cn1 1736541 HIDHZHFCKYPDIW-UHFFFAOYSA-N 232.081 1.297 0 50 BDAA in-vitro CN1C(=O)[C@H](CC(=O)O)c2ccccc21 4344256 BAUWIAWMJHZMIV-MRVPVSSYSA-N 205.213 1.221 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CCOC[C@@H]1CC(=O)O 12650647 QVOPNRRQHPWQMF-QMMMGPOBSA-N 245.275 1.097 0 50 BDAA in-vitro CCOC(=O)c1cc2cc(N)ccc2[nH]1 14984978 WCGCOZXVVVIAEF-UHFFFAOYSA-N 204.229 1.927 0 50 BDAA in-vitro CN1CCN(C(=O)c2ccc(Cl)s2)CC1 16580635 XZNIODPZGSLFEB-UHFFFAOYSA-N 244.747 1.789 0 50 BDAA CSC(C)(C)CN[C@H](C)C[C@@H]1CC(=O)N1 1616029169 PKXOEEOOMPBUHJ-RKDXNWHRSA-N 230.377 1.385 0 50 BDAA COc1ccccc1OCCN1CCOCC1 19638378 TZVCRURTWPSQQH-UHFFFAOYSA-N 237.299 1.406 0 50 BDAA C[C@@H](N)C[C@@H](C)NC(=O)OC(C)(C)C 165673167 HVQMFOQHGQTVAM-HTQZYQBOSA-N 202.298 1.637 0 50 BDAA O=C1NC(=O)[C@H](c2cccc(Cl)c2)N1 1667936 WPJLWWOKUOJTOU-ZETCQYMHSA-N 210.620 1.221 0 50 BDAA COc1ccc(C(C)=O)c(OC)c1OC(C)=O 2146950 DJHZYEIVECLLGP-UHFFFAOYSA-N 238.239 1.832 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CCc2[nH]ncc2C1 8729964 BHYPERDTLBCHAE-UHFFFAOYSA-N 223.276 1.703 0 50 BDAA in-vitro Cc1nnc(CN(C)Cc2ccnn2C)s1 348379321 UOJHLWXIPCLYEN-UHFFFAOYSA-N 237.332 1.212 0 50 BDAA COc1ccc(-c2ccncc2N)c(OC)n1 426701537 BWGAEGDBQKGKFN-UHFFFAOYSA-N 231.255 1.743 0 50 BDAA Cc1ccc2cccnc2c1CN1CCNCC1 2325783566 HOURBZFKCJEXCW-UHFFFAOYSA-N 241.338 1.948 0 50 BDAA CCOC(=O)c1n[nH]c(-c2ccccn2)n1 105964 KHVTXPYEXJSEKT-UHFFFAOYSA-N 218.216 1.043 0 50 BDAA CNC(=O)[C@@H]1CC(=O)N(c2ccc(C)cc2)C1 182466 GHFNWUSSYHRTDE-SNVBAGLBSA-N 232.283 1.094 0 50 BDAA COC(=O)C(=C/C=C/c1ccccn1)C(=O)OC 276210 GFBTVLMACGXATP-FNORWQNLSA-N 247.250 1.367 0 50 BDAA CN(C)c1ccc([C@H](O)c2nccn2C)cc1 302101 JRPMVQWEJVNEEW-LBPRGKRZSA-N 231.299 1.568 0 50 BDAA Cc1cc(N)c(S(=O)(=O)O)cc1Cl 1669674 VYZCFAPUHSSYCC-UHFFFAOYSA-N 221.665 1.477 0 50 BDAA Cc1ccc(/C=C2\NC(=S)N(C)C2=O)cc1 1853466 FSYZMJMOPLMQSQ-YFHOEESVSA-N 232.308 1.682 0 50 BDAA c1cn(CCCN[C@@H]2CCSC2)cn1 2498924 XXYSQCSZIHXPEC-SNVBAGLBSA-N 211.334 1.368 0 50 BDAA OCCNc1nc2cc(Cl)ccc2[nH]1 3876752 VQHNSHMJBRVDAH-UHFFFAOYSA-N 211.652 1.621 0 50 BDAA aggregator C[C@@H](C(=O)O)[C@](C)(C(=O)O)c1ccccc1 4825702 ZVAMSWXABJPVQH-UFBFGSQYSA-N 222.240 1.750 0 50 BDAA COC(=O)c1cc(C)cc2c(O)ncnc12 116238991 SQAPOAWGYNTVAH-UHFFFAOYSA-N 218.212 1.430 0 50 BDAA CC/C=C(\C)CN1C[C@H](N(C)C)C[C@H]1CO 65405901 UOZVEFKGVUNHHX-YCBFNFSOSA-N 226.364 1.340 0 50 BDAA Nc1cc(C(=O)c2ccc(O)c(N)c2)ccc1O 240999 AEWGGPYHSLODJJ-UHFFFAOYSA-N 244.250 1.493 0 50 BDAA biogenic CCOC(=O)n1c(=O)[nH]c2ccccc21 1733171 LOMOPJCGTDGQBS-UHFFFAOYSA-N 206.201 1.334 0 50 BDAA in-vitro Cc1noc(C)c1[C@@H](C)CNC(=O)c1cn[nH]c1 151984653 TWIWKDVMWMSXSC-ZETCQYMHSA-N 248.286 1.548 0 50 BDAA NC(=O)c1cc(-n2ccnc2)nc2ccccc12 70183699 CUTUANWTBNPRFS-UHFFFAOYSA-N 238.250 1.519 0 50 BDAA Cc1cnc([C@@H](C)Sc2n[nH]c(O)n2)cn1 488249680 FQSNNTMGYGAUJS-ZCFIWIBFSA-N 237.288 1.462 0 50 BDAA CC(=O)Nc1cc(C)nn1C1CCN(C)CC1 334206951 CBUFMKSPCUHKKW-UHFFFAOYSA-N 236.319 1.417 0 50 BDAA C[C@@H](NC(=O)[C@@H]1CCSC1)C(C)(F)F 334685062 NJFTUEBDYOMZJN-RNFRBKRXSA-N 223.288 1.899 0 50 BDAA Cc1cc(C(=O)N[C@@H](C)C(C)(F)F)cnn1 334634372 MVLVSRSACPDNJV-ZETCQYMHSA-N 229.230 1.559 0 50 BDAA N=C(O)CN1CCc2ccc(F)c(F)c21 334811080 NVYOCEOXVDZTBU-UHFFFAOYSA-N 212.199 1.863 0 50 BDAA Cc1ccnn1Cc1nnc2n1CCCCC2 35655653 WHWREMNNCHGABA-UHFFFAOYSA-N 231.303 1.558 0 50 BDAA CN(C)C[C@@H]1COCCN(Cc2ccoc2)C1 216277914 PJZOCLIHFQEYFA-ZDUSSCGKSA-N 238.331 1.290 0 50 BDAA Cc1cc(F)cc(NC(=O)N(C)CCN)c1 335648299 FTVJWXCATKYMOI-UHFFFAOYSA-N 225.267 1.557 0 50 BDAA C[C@@H](CNN[C@H](C)Cc1ccccc1)CN(C)C 71773091 AMWQKRZOKPAZHA-UONOGXRCSA-N 249.402 1.910 0 50 BDAA Nc1nccc(OC(F)(F)F)c1C=O 238699528 WKAYEOZSXKHTHI-UHFFFAOYSA-N 206.123 1.375 0 50 BDAA Cc1ccc(-c2cnc(C(=O)O)nc2)o1 675069969 NNCCPODFXAGAID-UHFFFAOYSA-N 204.185 1.743 0 50 BDAA C[C@H](OC(N)=O)C(Cl)(Cl)Cl 71773036 MFRQODPYKMPASG-REOHCLBHSA-N 206.456 1.840 0 50 BDAA C=CC(=O)N1CCC[C@]2(CCSC2)C1 1336702082 NSQZTMAGEQZJOT-NSHDSACASA-N 211.330 1.918 0 50 BDAA OCc1cn(-c2ccccc2Cl)nn1 52221175 IWUAROCRGSEOMO-UHFFFAOYSA-N 209.636 1.413 0 50 BDAA in-vitro Cc1ncncc1I 40546812 UEOHKOJFUQOWKY-UHFFFAOYSA-N 220.013 1.390 0 50 BDAA in-vitro CC(C)n1cc(-c2cn([C@H]3CCOC3)nn2)cn1 630595894 AMQYCBVTNBJESO-NSHDSACASA-N 247.302 1.684 0 50 BDAA COC(=O)C[C@@H]1C(=O)Nc2c(F)cccc21 675050386 SMJHGDNQBCZHDW-ZETCQYMHSA-N 223.203 1.425 0 50 BDAA COc1ccccc1N1CCC(=O)NC1=O 86784778 PCUUMCBQIMQBTC-UHFFFAOYSA-N 220.228 1.142 0 50 BDAA COC(=O)c1cc(F)c(Br)cc1N 95628807 OVHIPEYONTVANB-UHFFFAOYSA-N 248.051 1.957 0 50 BDAA in-vitro C[C@H](O)[C@@H]1C[C@H](C)CCN1Cc1nccn1C 408514340 IZKHNNHQXSJGIC-WOPDTQHZSA-N 237.347 1.401 0 50 BDAA CNC(=O)C[C@H]1CCN(c2nncc(C)c2C)C1 1857679662 PNJPPPOXXVDGFA-LLVKDONJSA-N 248.330 1.056 0 50 BDAA O=C1CC(=O)CC(c2ccc3c(c2)OCO3)C1 4640335 BNXUYPAIVILSTN-UHFFFAOYSA-N 232.235 1.821 0 50 BDAA in-vitro O=C(O)[C@@H]1CCCN(Cc2ccccc2)C1 8699136 HGCSHWVOIUCAJN-GFCCVEGCSA-N 219.284 1.983 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CC[C@H]2C[C@]2(CO)C1 144950507 GMAGWSPHCFZKPN-JOYOIKCWSA-N 227.304 1.626 0 50 BDAA COc1cc(Br)cnc1N 33358743 NFBIWMFMHLPVLT-UHFFFAOYSA-N 203.039 1.435 0 50 BDAA in-vitro O=C(NCCN1CCCCC1)C1CCCC1 16604561 AIOUFZABDIAZBA-UHFFFAOYSA-N 224.348 1.779 0 50 BDAA O=S(=O)(c1ccc(O)cc1)N1CCCC1 19731546 MISYZISDEPUMMN-UHFFFAOYSA-N 227.285 1.177 0 50 BDAA C[C@@H](OC[C@H]1COc2ccccc2O1)C(=O)O 160493376 JYRPSTXKCHEJTB-BDAKNGLRSA-N 238.239 1.316 0 50 BDAA C[C@@H]1C(=O)NC(=O)N1c1ccc(F)cc1 4218997 ROVJZYRAYUJYKN-ZCFIWIBFSA-N 208.192 1.270 0 50 BDAA in-vitro O=C(O)c1coc(=N[C@@H]2CC[C@@H]3C[C@H]3C2)[nH]1 403840917 PJTCEMVXNCVMNC-GJMOJQLCSA-N 222.244 1.395 0 50 BDAA O=C1OC[C@@H]2CN(Cc3ccsc3)CCN12 371336063 NKLIJCMOEOCXFJ-JTQLQIEISA-N 238.312 1.385 0 50 BDAA CC(C)(C)OC(=O)N[C@H]1CC[C@@](C)(O)C1 149649498 UYJVGPICOQDHIC-GZMMTYOYSA-N 215.293 1.815 0 50 BDAA C=CC(=O)N1CCC[C@@H]1c1c(C)n[nH]c1C 2325883873 HCEMKWUBCDJISA-SNVBAGLBSA-N 219.288 1.876 0 50 BDAA COc1ccc(N2C(=O)C=CC2=O)c(OC)c1 98145 FZOPHURHMRGGIY-UHFFFAOYSA-N 233.223 1.133 0 50 BDAA O=Cc1cccn1CCc1ccccn1 1527321 HKEWBOGJSHWADR-UHFFFAOYSA-N 200.241 1.938 0 50 BDAA in-vitro Cn1nc(C(F)(F)F)c(C(=O)O)c1Cl 2558767 IKGVBNQPAJOSFP-UHFFFAOYSA-N 228.557 1.791 0 50 BDAA O=C(O)CCn1cc(Br)cn1 2549513 FUQHYUVPDLMICC-UHFFFAOYSA-N 219.038 1.120 0 50 BDAA in-vitro CCN(CC)S(=O)(=O)c1ccc(C)c(N)c1 3885366 URPZZPGQCSFZLH-UHFFFAOYSA-N 242.344 1.608 0 50 BDAA CCC(CC)[C@H]1N[C@@H](C(=O)O)CS1 4829957 HHUQBDKRKKAATQ-SFYZADRCSA-N 203.307 1.538 0 50 BDAA CCOC(=O)c1cnc2ccccc2c1N 6656163 IEJDBXDYSPBDTO-UHFFFAOYSA-N 216.240 1.994 0 50 BDAA in-vitro O=S(=O)(NC1CC1)c1ccccc1Cl 7375415 ZMQHENBWKGRFOC-UHFFFAOYSA-N 231.704 1.781 0 50 BDAA O=C1C2[C@@H]3C4C5[C@@H]3C1(Br)[C@@H]5[C@H]24 104304938 YWBXAUKSDNKZOM-CSJXVLDGSA-N 211.058 1.071 0 50 BDAA c1cncc(-c2nc3ncc4c(n3n2)CCC4)c1 67630971 PDSLPLVPTCBGCX-UHFFFAOYSA-N 237.266 1.675 0 50 BDAA O=CNc1cncc(Br)c1 300793838 ZEPBLZGNWKOQND-UHFFFAOYSA-N 201.023 1.412 0 50 BDAA CNC(=O)C[C@H](C)N(C)C1Cc2ccccc2C1 65526301 OWEBRXBSMJJITJ-NSHDSACASA-N 246.354 1.610 0 50 BDAA O=P(O)(O)Cc1c(F)cccc1F 114134423 BNNGITGCJOYNHF-UHFFFAOYSA-N 208.100 1.643 0 50 BDAA CN(C)c1ccc(I)nc1 306929507 BIAAHLCRYXLWAA-UHFFFAOYSA-N 248.067 1.752 0 50 BDAA Cc1nc(CCC(=O)O)n(-c2ccccc2)n1 34927209 QCZWDCOKZVFUKF-UHFFFAOYSA-N 231.255 1.593 0 50 BDAA CC(C)[C@@H](O)C(=O)Nc1cnc2n1CCCC2 67974603 OHNYSLLEVCXYFA-LLVKDONJSA-N 237.303 1.175 0 50 BDAA Cc1ccc(=O)n(Cc2nnc(C(C)C)o2)n1 330643853 JXMXQWMHGBRUHG-UHFFFAOYSA-N 234.259 1.106 0 50 BDAA COCc1cc(CNc2nc(C)cnc2C)n[nH]1 32507871 RFHBNHHIDPLXAT-UHFFFAOYSA-N 247.302 1.575 0 50 BDAA CNC[C@H](C)CNC(=O)C1CCCCCC1 132677172 KAYRZYQGISJPLF-NSHDSACASA-N 226.364 1.929 0 50 BDAA O=C(NCC1CCC1)N[C@H]1CCc2[nH]ncc2C1 178500346 OGZBTABFICKKOT-NSHDSACASA-N 248.330 1.366 0 50 BDAA CC(=O)N1C[C@H](CO)Cc2ccccc21 616673659 QICWVUQCFBRFCK-SNVBAGLBSA-N 205.257 1.204 0 50 BDAA CCOC(=O)c1cc(C(F)F)n(C)n1 95221338 BMVYTGAFLXSYNX-UHFFFAOYSA-N 204.176 1.534 0 50 BDAA O=C1CCC[C@@H](O)N1Cc1ccc(F)cc1 334162643 DOQAMMIYHJVDFJ-LLVKDONJSA-N 223.247 1.657 0 50 BDAA CCc1nnc(NCCc2nc(C3CC3)no2)o1 95386717 LQJYRCMBOROJAU-UHFFFAOYSA-N 249.274 1.547 0 50 BDAA C[C@@]12CCN(Cc3c[nH]cn3)C[C@H]1C2(F)F 298257280 LUOGBABCNTXCEW-NXEZZACHSA-N 227.258 1.887 0 50 BDAA Cn1ncc2c1CCC[C@H]2Nc1cnccn1 298458585 XGPAHKPMKDYKLX-SNVBAGLBSA-N 229.287 1.700 0 50 BDAA CCOC(=O)[C@H]1Cc2cc(C)ncc2C1=O 38917604 ZFKCLYRGGDRTAW-VIFPVBQESA-N 219.240 1.308 0 50 BDAA in-vitro O=C(C=C(Cl)Cl)NC[C@H]1CCCOC1 408523435 RQPCIKDOQMGWQF-SSDOTTSWSA-N 238.114 1.848 0 50 BDAA CC1=C(C)CN(c2cn[nH]c(=O)c2Cl)CC1 280921125 IFWOCOTYIPHLSS-UHFFFAOYSA-N 239.706 1.970 0 50 BDAA CCS[C@@H]1CCCC[C@H]1NCC(=O)OC 190059298 WCHLRMQGNDAXFA-NXEZZACHSA-N 231.361 1.813 0 50 BDAA CC(=O)c1cccc(N(C)C[C@@H]2CCC[C@H]2O)n1 689755302 GKCPLICTPJZKPR-WCQYABFASA-N 248.326 1.881 0 50 BDAA CCCC[C@H](N)C(=O)N1Cc2cnc(C)cc2C1 1857699899 CQRVAWXWVCQBJU-ZDUSSCGKSA-N 247.342 1.750 0 50 BDAA O=S(=O)(O)c1ccc(O)c2ccccc12 1700071 HGWQOFDAUWCQDA-UHFFFAOYSA-N 224.237 1.792 0 50 BDAA in-vitro COC(=O)c1cccc2c1N[C@@H](C)C(=O)N2 225471885 MLODFKIYPKZFPL-LURJTMIESA-N 220.228 1.226 0 50 BDAA in-vitro O=C(OCC1CC1)c1cnc(Cl)cn1 230161810 HJMSFAAVTNEKCC-UHFFFAOYSA-N 212.636 1.697 0 50 BDAA in-vitro c1ccc(CN2C[C@@H]3CCN[C@@H]3C2)cc1 34453817 HSZHVFDKBROTBA-QWHCGFSZSA-N 202.301 1.480 0 50 BDAA in-vitro Cc1cn2nc(N3CCC[C@H]3CO)sc2n1 264340473 YIXFIHCXRCJBIV-QMMMGPOBSA-N 238.316 1.060 0 50 BDAA CCc1nc(N)nc(N(C)CC2CC2)c1C 1772704665 OPKLUASZWSUKEB-UHFFFAOYSA-N 220.320 1.776 0 50 BDAA C[C@](O)(c1ccncc1)[C@](C)(O)c1ccncc1 12401964 GBOSNRFNGIFXLO-OKILXGFUSA-N 244.294 1.592 0 50 BDAA C[C@@H]1CCC[C@H](NCCN2CCOCC2)C1 19637508 OLZAXJVRHIMHKT-OLZOCXBDSA-N 226.364 1.487 0 50 BDAA COc1cc(OC)cc([C@@]2(F)CCNC2)c1 163332917 VDOORMXVSYACQL-GFCCVEGCSA-N 225.263 1.862 0 50 BDAA COc1ccc([C@H](N)CC(=O)O)cc1OC 31179 FGCXSFRGPCUBPW-MRVPVSSYSA-N 225.244 1.178 0 50 BDAA biogenic,in-vitro COc1ccc(NC(N)=S)c(OC)c1 156699 ABBNWHMKEWXTNO-UHFFFAOYSA-N 212.274 1.359 0 50 BDAA in-vitro COc1ccc(CN2C(=O)C=CC2=O)cc1 104048 JDVPTEHVKDQQAO-UHFFFAOYSA-N 217.224 1.120 0 50 BDAA in-vitro NC[C@@H](O)c1ccc(Cl)c(Cl)c1 2038543 KAFHLYIMFOUYGL-MRVPVSSYSA-N 206.072 1.986 0 50 BDAA in-vitro COc1ccccc1-n1cc(C(=O)O)cn1 2559666 GETIPSHEOZTBRP-UHFFFAOYSA-N 218.212 1.579 0 50 BDAA in-vitro CNC(=O)c1c(N)sc2c1CCCCC2 4031046 XQCOFFXMUSTGGT-UHFFFAOYSA-N 224.329 1.959 0 50 BDAA in-vitro COC(=O)/C=C/S(=O)(=O)c1ccccc1 5510644 XWOASDHTCGBACV-BQYQJAHWSA-N 226.253 1.147 0 50 BDAA in-vitro O=C(O)C1CCN(CC(F)(F)F)CC1 19408061 XIUOKZDKFRRRSA-UHFFFAOYSA-N 211.183 1.345 0 50 BDAA in-vitro CN1CCC(N[C@@H]2CCC[C@@H]3OCC[C@H]32)CC1 230163989 YMUYHSLEGBPDRN-MJBXVCDLSA-N 238.375 1.628 0 50 BDAA C[C@@H]1C[C@@H](NC(=O)c2nc[nH]n2)CC(C)(C)C1 5487231 FZDGDQZXMLTTGG-RKDXNWHRSA-N 236.319 1.749 0 50 BDAA CCOc1ccccc1OCCn1ccnn1 128054915 SMJULXYEZIREJG-UHFFFAOYSA-N 233.271 1.756 0 50 BDAA NC(=O)[C@H]1CCCN(CCC[C@H]2CCCO2)C1 253369654 GGAWLCRPCILIPT-RYUDHWBXSA-N 240.347 1.143 0 50 BDAA O=C(O)[C@H]1CC12CCN(C(=O)C1CC=CC1)CC2 262415845 KBLRYNXBNOZXDQ-LLVKDONJSA-N 249.310 1.666 0 50 BDAA Cc1ccncc1C(=O)N(C1CC1)[C@@H](C)C(=O)O 263567169 XFENWLVBZYLRGG-VIFPVBQESA-N 248.282 1.468 0 50 BDAA Cc1ncncc1C(=O)NCCC1(O)CCCC1 97522670 GCWWRIQJEJNYEA-UHFFFAOYSA-N 249.314 1.210 0 50 BDAA Cc1ccccc1CN1CCC(O)(C(=O)O)CC1 71767881 PTSNGBDTSFOZDL-UHFFFAOYSA-N 249.310 1.407 0 50 BDAA Cc1c[nH]nc1CN1CC[C@H](c2nccn2C)C1 335166985 IDHFFJBVGQJPDJ-NSHDSACASA-N 245.330 1.441 0 50 BDAA C[C@@]1(F)CCCN(C[C@H]2COCCO2)C1 336267284 CVAWVNMVMKMVAZ-WDEREUQCSA-N 217.284 1.226 0 50 BDAA CCc1[nH]nc(-c2nn3c(C)nnc3s2)c1C 15080775 GJWBVYNFTFDQHZ-UHFFFAOYSA-N 248.315 1.755 0 50 BDAA C[C@@H](O)CN(CCc1ccccc1)C[C@@H](C)O 761378 XHHPEPNGSHCDHQ-CHWSQXEVSA-N 237.343 1.293 0 50 BDAA Cc1cc(N2C(=O)[C@H]3C[C@H](C)CCN3C2=O)no1 225452897 BDMXPNGHFBOBRV-VXNVDRBHSA-N 249.270 1.550 0 50 BDAA Clc1ccc(OC2CCNCC2)nc1 2527175 AMZYBOJPLHNYJD-UHFFFAOYSA-N 212.680 1.866 0 50 BDAA Cc1nn([C@@H](C)C(=O)O)c(=O)c2ccccc12 4109114 WQKSXQSNUARHNX-QMMMGPOBSA-N 232.239 1.351 0 50 BDAA CC(C)(C)OC(=O)N[C@@H](C(=O)O)C1CC1 4242009 QFVJNEASAAJIDF-SSDOTTSWSA-N 215.249 1.374 0 50 BDAA in-vitro COc1ccccc1Cn1nc(C)cc1N 4575261 JAHFKQSEHNXHST-UHFFFAOYSA-N 217.272 1.831 0 50 BDAA Fc1ccc(CN[C@H]2CCSC2)nc1 307708966 KUTLUGZKDNDKEJ-JTQLQIEISA-N 212.293 1.816 0 50 BDAA CCC(=O)N1CCN(Cc2ccccc2)CC1 20247004 HYIIOHRACFSVNW-UHFFFAOYSA-N 232.327 1.741 0 50 BDAA COc1ccc(C(=O)[C@H](C)N)cc1OC 53194844 WCTWVUARVFTBTD-ZETCQYMHSA-N 209.245 1.234 0 50 BDAA in-vitro CC(C)(C)OC(=O)NCC1[C@H]2CNC[C@H]1C2 103540476 XMGLCYSYJLJFDK-RKDXNWHRSA-N 226.320 1.367 0 50 BDAA COc1ccc2c(c1)[C@@H](C)C(=O)NC=C2 144533306 MBHFEIHWHZHDAS-MRVPVSSYSA-N 203.241 1.899 0 50 BDAA C[C@@H](NS(=O)(=O)C1CC1)c1ccncc1F 252492721 MUFHMHVUTXGAFN-SSDOTTSWSA-N 244.291 1.364 0 50 BDAA C[C@H](CCO)NC1CCC2(CC1)OCCO2 120620445 MOHDPHRMUYLPRR-SNVBAGLBSA-N 229.320 1.033 0 50 BDAA CONC(=O)CSc1nccn1C(C)(C)C 121258698 ARYYDOYEFLICIM-UHFFFAOYSA-N 243.332 1.408 0 50 BDAA N[C@H](C(=O)O)c1cc(F)c(F)cc1F 2528425 CJTOUVYPNIXPGH-ZETCQYMHSA-N 205.135 1.188 0 50 BDAA COc1ccc(NC(=O)C2(C)CC2)cn1 156041692 ZKZUWEQLBMNJLS-UHFFFAOYSA-N 206.245 1.829 0 50 BDAA NC(=O)CCc1cccc(-c2ncc[nH]2)c1 215765086 XBRLJCDHQOOAHE-UHFFFAOYSA-N 215.256 1.495 0 50 BDAA O=C(O)Cc1ncc(C(F)(F)F)cc1F 199713967 MUURSRJUJPUCMS-UHFFFAOYSA-N 223.125 1.867 0 50 BDAA CCC[C@]1(CO)CCCN(Cc2cncnc2)C1 91254377 HGRSMSSNXCVLQD-AWEZNQCLSA-N 249.358 1.851 0 50 BDAA FC(F)(F)c1cccnc1N1CCOCC1 95081267 YAUBVDRHLOCQJR-UHFFFAOYSA-N 232.205 1.937 0 50 BDAA Cc1nn(-c2ccccc2)c(O)c1C(=O)O 95611351 RRCZUMRFXTUKAW-UHFFFAOYSA-N 218.212 1.585 0 50 BDAA N[C@@H]1CCCC[C@@H]1NC(=O)[C@H]1C[C@H]2CC[C@H]1C2 242750295 ZKLONSUVCHGLCQ-NWBUJAPZSA-N 236.359 1.809 0 50 BDAA FC(F)(F)c1cnc(NC2CCNCC2)nc1 255190579 YDEGFBPHBFFURL-UHFFFAOYSA-N 246.236 1.659 0 50 BDAA Cc1noc(C)c1-c1cnc2c(c1)OCC(=O)N2 629712971 YWIHBXCQFTYFQO-UHFFFAOYSA-N 245.238 1.684 0 50 BDAA CC(C)(C)OC(=O)CC1(C(=O)O)CCOCC1 390822196 QACCOGYLZTWYBC-UHFFFAOYSA-N 244.287 1.600 0 50 BDAA Cc1nn[nH]c1C(=O)N[C@H](C)C1=CCCCC1 820723396 VAROODCJMQQECR-MRVPVSSYSA-N 234.303 1.732 0 50 BDAA c1cnc(N2CCC[C@@H](NC3CCCC3)C2)nc1 37090090 IFEAKNVBTVXGOD-CYBMUJFWSA-N 246.358 1.978 0 50 BDAA C=CC(=O)N[C@@H](CO)[C@@H]1CCc2ccccc21 1776003837 BBJBBRUOWJGACA-OLZOCXBDSA-N 231.295 1.380 0 50 BDAA C[C@@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN1 38338228 PGZCVLUQTJRRAA-RKDXNWHRSA-N 214.309 1.604 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CCCC[C@@H]1C(=N)N 57217571 PKSOIBWMODHYAE-MRVPVSSYSA-N 227.308 1.712 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CC[C@]12CCCNC2 75824153 CSDLLXOIJNMILT-LBPRGKRZSA-N 226.320 1.749 0 50 BDAA in-vitro COc1ccc2c(c1)OC[C@H]2CC(=O)O 80166529 UPXQPBXFERQVDB-SSDOTTSWSA-N 208.213 1.646 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CC2(CCCCN2)C1 82359771 WOEVFMCHVPQPPS-UHFFFAOYSA-N 226.320 1.749 0 50 BDAA in-vitro CCC1(CC)CN(C(C)=O)CC[S@@]1=O 186748401 LNCULIIFSHDYNV-AWEZNQCLSA-N 217.334 1.156 0 50 BDAA O=C(NCc1cccs1)Nc1cnns1 170609580 IHXMNAIKSXUFIZ-UHFFFAOYSA-N 240.313 1.921 0 50 BDAA CN(C)C[C@H](O)CNc1nccc2ccccc12 584887158 BTPAFSDHJHEUQC-GFCCVEGCSA-N 245.326 1.569 0 50 BDAA COC[C@@H]1C[C@@H](O)CN1CCc1ccc(C)cc1 649744405 YQXMFVKDBVAKGL-LSDHHAIUSA-N 249.354 1.619 0 50 BDAA Cc1nc(CSC[C@H](O)CO)cs1 86660839 SHIMKJDHTIKSFW-MRVPVSSYSA-N 219.331 1.038 0 50 BDAA Cc1cnc(CN(CCO)Cc2ccco2)cn1 1506411889 VDGWCWNZSVEGLL-UHFFFAOYSA-N 247.298 1.373 0 50 BDAA O=S1(=O)N=C(Cl)c2ccccc21 1681597 VBEJRJPHNPIURV-UHFFFAOYSA-N 201.634 1.374 0 50 BDAA in-vitro CC(C)(C)OC(=O)N[C@H]1C[C@H]2C[C@H]1CN2 146783024 VERHYGQTHIOMQC-YIZRAAEISA-N 212.293 1.262 0 50 BDAA CN1C(=O)C[C@@H](C(=O)O)c2ccccc21 9953725 BCKRBJBCJOYSLP-MRVPVSSYSA-N 205.213 1.221 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CCC2(CC1)CNC2 21300794 NRADOPGBTAJXKB-UHFFFAOYSA-N 226.320 1.607 0 50 BDAA in-vitro COc1ccc(C[C@](C)(N)C(=O)O)cc1 22058149 GSEIHXWCWAMTTH-NSHDSACASA-N 209.245 1.040 0 50 BDAA in-vitro Cc1cc(NC(=O)/C=C\c2cnn(C)c2)no1 5793322 ZEWKNKYLNBEQEK-ARJAWSKDSA-N 232.243 1.368 0 50 BDAA O=C(O)CN1CC(=O)Oc2ccc(Cl)cc21 11731180 SRDGDNUEKOXTSF-UHFFFAOYSA-N 241.630 1.150 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2CC[C@H]1[C@H](N)C2 203801042 VOJMZLZBOIHIRI-AEJSXWLSSA-N 226.320 1.733 0 50 BDAA O=C1[C@@H]2[C@@H](C(=O)N1c1ccccc1)[C@H]1C=C[C@H]2C1 100313111 GAONUEUNHBLHPP-UKJIMTQDSA-N 239.274 1.998 0 50 BDAA O=C1CC2(CCNCC2)Oc2ccccc21 2455949 QHNDQKSXDVVXIB-UHFFFAOYSA-N 217.268 1.774 0 50 BDAA in-vitro O=C(Nc1[nH]nc2cnccc12)C1CC1 2325782623 ONSHHDBELMMLOI-UHFFFAOYSA-N 202.217 1.306 0 50 BDAA C1=C[C@H](Cc2nc(-c3cnn[nH]3)no2)CC1 820385703 JQVDRIHCGBFETR-ZETCQYMHSA-N 217.232 1.363 0 50 BDAA Cn1nc(-c2cccc(CC(=O)O)c2)ccc1=O 1242263734 OORKWRRECLKLCI-UHFFFAOYSA-N 244.250 1.074 0 50 BDAA C[C@H]1C[C@@H](NC(=O)c2nc[nH]n2)CC(C)(C)C1 5487857 FZDGDQZXMLTTGG-DTWKUNHWSA-N 236.319 1.749 0 50 BDAA C[C@H](N[C@H]1CCC[C@H]1C)c1nnnn1C 309019066 VXGJRRYXKWLUHL-VGMNWLOBSA-N 209.297 1.049 0 50 BDAA CCc1cnc(N)nc1NCC[C@@H]1CCCN1 95372514 JEXAIPKXZIMCQV-JTQLQIEISA-N 235.335 1.175 0 50 BDAA Cc1cn(C)nc1-c1ccc2ncnc(O)c2n1 2325863142 XKRXQKAAAZMZRG-UHFFFAOYSA-N 241.254 1.439 0 50 BDAA CC(=O)c1cccc(NC(=O)CCC(=O)O)c1 125413 NORCWPAHFOSSOP-UHFFFAOYSA-N 235.239 1.693 0 50 BDAA Cc1cccc(C)c1-n1c(C)n[nH]c1=O 448960 RKWRPABFNMDFKZ-UHFFFAOYSA-N 203.245 1.486 0 50 BDAA Cc1ccc(OCC(=O)NC(C)C)cc1 449275 BPSRJLCGUIONSP-UHFFFAOYSA-N 207.273 1.898 0 50 BDAA O=C(O)[C@@H]1CCCN1C(=O)NC1CCCCC1 477262 MCMRHIIVSHWBEA-JTQLQIEISA-N 240.303 1.578 0 50 BDAA CCc1c(C(=O)O)[nH]c(C(=O)O)c1CC 2519456 KQVHHECOLHYXDH-UHFFFAOYSA-N 211.217 1.536 0 50 BDAA Cc1nc(-c2cnc(=N)[nH]c2)nc(C)c1C 2356137847 BVBYNMBISALNTE-UHFFFAOYSA-N 215.260 1.271 0 50 BDAA CN(C)CCCNC(=O)c1cccnc1Cl 3410619 ZZGIOUHJZRAVSA-UHFFFAOYSA-N 241.722 1.417 0 50 BDAA Cc1cc(C)nc(-n2nc(C)cc2C)n1 4476898 HZNGLSIEGWQEIB-UHFFFAOYSA-N 202.261 1.896 0 50 BDAA CCOCCC(=O)N1C[C@@H](C)O[C@H](C)C1 4826240 HGRWMLGKWQEJDP-NXEZZACHSA-N 215.293 1.049 0 50 BDAA Cc1ccc2[nH]c(S(=O)(=O)O)nc2c1 6023309 VYVPLRUXEMIVCN-UHFFFAOYSA-N 212.230 1.118 0 50 BDAA CCNS(=O)(=O)c1ccc(F)c(OC)c1 6701193 UGHUHRNHIVXNLJ-UHFFFAOYSA-N 233.264 1.133 0 50 BDAA CCCn1nnnc1NCc1ccco1 7263467 WSNAEIZRVQRXND-UHFFFAOYSA-N 207.237 1.288 0 50 BDAA Cc1cc(C)cc(NC(=O)C2=NCCCN2)c1 170621787 FBVYWWWOMCNUPR-UHFFFAOYSA-N 231.299 1.634 0 50 BDAA Cc1cccc2ncn(CC[C@H](C)O)c(=O)c12 32587040 UAVPXGWQUOOCPD-JTQLQIEISA-N 232.283 1.476 0 50 BDAA Cc1cc(C(=O)N[C@H](C)[C@H]2CCCO2)no1 1052185 BNCCAXKTQXOWFR-PSASIEDQSA-N 224.260 1.280 0 50 BDAA CC1=NS(=O)(=O)c2cc(Cl)ccc2N1 3872277 GDLBFKVLRPITMI-UHFFFAOYSA-N 230.676 1.873 0 50 BDAA biogenic,fda CNS(=O)(=O)c1cccc(C(F)(F)F)c1 7374421 GBWSVFJWWNNYKC-UHFFFAOYSA-N 239.218 1.614 0 50 BDAA C/C=C/C=C/C(=O)N1C[C@H]2CCCN2C[C@H]1C 253416634 VOZHTLGDLGETLF-HTJGUPIISA-N 234.343 1.814 0 50 BDAA COC(=O)[C@H](NC(C)=O)c1ccccc1 32132578 SAPRVTLHJXZROQ-SNVBAGLBSA-N 207.229 1.037 0 50 BDAA C[C@@]1(C(=O)N2CC[C@]3(CCOC3)C2)CCOC1 334585501 ILXYISIQSXRRMJ-OLZOCXBDSA-N 239.315 1.052 0 50 BDAA O=C(N=c1[nH]ncs1)N1CC[C@@H]2CCC[C@H]21 336108824 DBKAKBVHFBLLLR-JGVFFNPUSA-N 238.316 1.366 0 50 BDAA O=C([C@H]1C[C@@]12CCNC2)N1CCC2(CCC2)C1 336596942 CYFUAPKBLYCFLB-BXUZGUMPSA-N 234.343 1.389 0 50 BDAA C[C@@H](CCc1ccccc1)NC(=O)c1cn[nH]n1 72167730 WMYBQSASYIJLPF-JTQLQIEISA-N 244.298 1.556 0 50 BDAA CCN1CCN([C@@H]2C[C@H]3CC[C@H]2C3)CC1 136522827 IEJJKWFKGNZYCS-RWMBFGLXSA-N 208.349 1.813 0 50 BDAA CC(C)=C1[C@H]2CC[C@H]1[C@@H](C(=O)O)[C@@H]2C(=O)O 225678605 POESARFBVDOHKT-KHUVANEUSA-N 224.256 1.764 0 50 BDAA CC(C)(C)OC(=O)NC[C@H](N)C(F)(F)F 220519019 CULJFUHYDUYEEV-YFKPBYRVSA-N 228.214 1.401 0 50 BDAA Cc1nc2cnccn2c1Br 149530187 WHWNMAGVIRSFAF-UHFFFAOYSA-N 212.050 1.800 0 50 BDAA c1cncc(Cn2ccnc2[C@@H]2CCCNC2)c1 96032248 YKLCLDVSMQDSLG-CYBMUJFWSA-N 242.326 1.793 0 50 BDAA COC(=O)CSCCC(F)(F)F 96024693 WVCGLVVBASYKGQ-UHFFFAOYSA-N 202.197 1.845 0 50 BDAA O=C(NCCC[C@H]1CCCCO1)c1cn[nH]c1 184348239 YNBBVDRLUURXOV-LLVKDONJSA-N 237.303 1.489 0 50 BDAA C[C@H]1CN[C@]2(CCN(C(=O)OC(C)(C)C)C2)C1 725256148 VDEHQPCRVXXZQR-ZWNOBZJWSA-N 240.347 1.995 0 50 BDAA Cc1ncc(C)c(N(C)CC2CCN(C)CC2)n1 583033721 GMZKJZXKADYEFH-UHFFFAOYSA-N 248.374 1.871 0 50 BDAA C[C@@H]1C[C@H](N[C@@H]2[C@H]3CCO[C@H]3C2(C)C)CN1C 685939687 SBOGPHNXAYIKSA-NZEXEKPDSA-N 238.375 1.482 0 50 BDAA C=CC(=O)N(C)[C@@H]1C[C@H](OC)C12CCC2 952884530 IATMFWDPNUQAGA-ZJUUUORDSA-N 209.289 1.588 0 50 BDAA C=CC(=O)NCCC1CCN(C(C)C)CC1 1335323641 HSVSZKPQLTUMQP-UHFFFAOYSA-N 224.348 1.799 0 50 BDAA CNC(=O)c1cc(-c2ccccc2)on1 38534565 MOMKSFSROUJANN-UHFFFAOYSA-N 202.213 1.701 0 50 BDAA in-vitro O=C(c1ccc[nH]1)N(C[C@H]1CCCN1)C1CC1 186554003 CXPAXSRCKNWBTP-SNVBAGLBSA-N 233.315 1.371 0 50 BDAA Cc1ccc(N2CCC(=O)NC2=O)cc1C 86785086 VRTOBEAFEYMXCU-UHFFFAOYSA-N 218.256 1.750 0 50 BDAA C[C@H]1C[C@@H]1C(=O)N1CC(OC(F)F)C1 673132343 GXJCHNATYVNHKE-FSPLSTOPSA-N 205.204 1.092 0 50 BDAA C[C@@H]1CN(c2ncnc3[nH]ccc23)CC[C@H]1N 576570198 JGXBYNMARQTHQW-PSASIEDQSA-N 231.303 1.131 0 50 BDAA OC[C@H]1OCCN(CC2CC2)[C@@H]1c1ccccc1 1529179467 YJRXPWOVTHPXOO-HUUCEWRRSA-N 247.338 1.831 0 50 BDAA O=C(N[C@H]1CCc2[nH]ncc2C1)c1ccoc1 114153277 FOFYHUDJEROBFR-JTQLQIEISA-N 231.255 1.290 0 50 BDAA Cc1cc(O)nc(-n2nc(C)cc2C)n1 8628137 XIFVEJXUSTTZKD-UHFFFAOYSA-N 204.233 1.293 0 50 BDAA in-vitro Cc1n[nH]cc1C(=O)N[C@@H]1CC[C@@H](F)C1 335313721 RGRGJOKPCHQDRB-HTQZYQBOSA-N 211.240 1.339 0 50 BDAA O=C(O)c1ccc(C(F)(F)F)c(O)n1 238662398 RKGYPLKKIHKAJB-UHFFFAOYSA-N 207.107 1.504 0 50 BDAA in-vitro C[C@H]1CN(Cc2cccc(CN)c2)CCO1 22220233 QEQIEYOHDKYEOM-NSHDSACASA-N 220.316 1.366 0 50 BDAA in-vitro Cc1cnc(NCCN(C)c2ccccn2)nc1 1615585555 JEGQGTCTVPKNKO-UHFFFAOYSA-N 243.314 1.728 0 50 BDAA C[C@H](C(=O)N1CCN2C[C@@H](F)C[C@H]2C1)C1CC1 1616038835 RQJUBMSXLHJAMR-DLOVCJGASA-N 240.322 1.287 0 50 BDAA Nc1ccc(Br)c(O)c1N 225747547 CBLHZBIBAQMBQE-UHFFFAOYSA-N 203.039 1.319 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CC(N2CCCC2)C1 12359356 YQSWCTNNHKPDNK-UHFFFAOYSA-N 226.320 1.702 0 50 BDAA in-vitro Nc1cccc2c(Br)n[nH]c12 14985819 GFCDWESCMQBURY-UHFFFAOYSA-N 212.050 1.908 0 50 BDAA in-vitro CC(C)c1ccc(C(=O)N2CCNCC2)cc1 20281371 HYPVDIPJTCMUGG-UHFFFAOYSA-N 232.327 1.855 0 50 BDAA in-vitro C[C@@H](N)c1cn(CCc2ccc(F)cc2)nn1 1875282047 KWJINOIXHQYXPS-SECBINFHSA-N 234.278 1.680 0 50 BDAA O=C(O)[C@H]1c2ccccc2OCCN1CC1CC1 903927971 NOWZBYMRNWKLAQ-CYBMUJFWSA-N 247.294 1.917 0 50 BDAA CCS[C@H]1CCC[C@H]1NCCC(=O)NC 233841957 GSTKSZOSMKSBOY-ZJUUUORDSA-N 230.377 1.386 0 50 BDAA COCC1(CN2CCC[C@H](N(C)C)C2)CCC1 253428706 NMCCALCDHFGQIU-ZDUSSCGKSA-N 240.391 1.829 0 50 BDAA Cc1[nH]nc2c1CN(C(=O)C[C@H]1CCOC1)CC2 426590037 UCBBWBNRQRWKSH-SNVBAGLBSA-N 249.314 1.029 0 50 BDAA CNC(=O)C(C)(C)CN[C@@H]1C[C@@H]2CCCC[C@@H]21 712493335 WKXXCUKWFXJQKS-SDDRHHMPSA-N 238.375 1.927 0 50 BDAA C[C@H]1[C@H](F)C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 498035864 OUYQCMJJMXUYEE-RNJXMRFFSA-N 247.266 1.807 0 50 BDAA CN(C)C(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C 167214 AOETWRLEPSRHLG-NWDGAFQWSA-N 225.288 1.197 0 50 BDAA Cc1cc(N)cc(S(=O)(=O)O)c1C 2170562 QIVCVJYFQJQEBP-UHFFFAOYSA-N 201.247 1.132 0 50 BDAA O=C1NC[C@@H](COC[C@H]2CC=CCC2)O1 4326937 BBNWURQUIAKTKC-UWVGGRQHSA-N 211.261 1.468 0 50 BDAA CC[C@H](C)n1nc(O)c2c(C)cc(=O)[nH]c21 8768233 CZUWBURUNWVPJE-ZETCQYMHSA-N 221.260 1.710 0 50 BDAA C[C@@H](N/C=C1/CC(=O)NC1=O)c1ccccc1 22147138 SCQGFGIKZZJKCY-LZUGORFDSA-N 230.267 1.268 0 50 BDAA CC[C@@H]1CCCCCN1C[C@@H](O)COC 127033799 ZQXZBHQSOXCHBC-VXGBXAGGSA-N 215.337 1.648 0 50 BDAA CN(C[C@@H]1CCCOC1)C(=O)c1cnccc1N 127825695 DCJGXTBUQPDPDI-JTQLQIEISA-N 249.314 1.162 0 50 BDAA O=C(N[C@@H]1CC[C@@H](F)C1)c1cccnc1 334147912 WQLJPFHEHQHSOC-NXEZZACHSA-N 208.236 1.702 0 50 BDAA CC(=O)NCCOc1ccc(C)cc1C 72119418 VZYKKWFKKFACNG-UHFFFAOYSA-N 207.273 1.818 0 50 BDAA Cc1nc(N)nc(-c2c(C)n[nH]c2C)c1Cl 426500077 JFRVVRUVHRONBK-UHFFFAOYSA-N 237.694 2.028 0 50 BDAA Fc1cc(Br)c2nn[nH]c2c1 148463672 JTKSVHURHPOGOQ-UHFFFAOYSA-N 216.013 1.860 0 50 BDAA COC[C@@H]1CCN1C(=O)c1ccc(F)cc1 294255914 HJDATUNJMMZFOL-NSHDSACASA-N 223.247 1.687 0 50 BDAA CC(C)[C@@H]1CN(c2cnccn2)C[C@H]1N(C)C 91807950 NRUGLEGQVWFZDX-NWDGAFQWSA-N 234.347 1.499 0 50 BDAA CC(C)(C)OC(=O)N1[C@H]2CC[C@@H](C2)[C@H]1CO 145614046 RWSFXMOBGKTOCH-LPEHRKFASA-N 227.304 1.767 0 50 BDAA Oc1cnc(OCc2ccccc2)nc1 606241617 HNUZAYLUVVMTTC-UHFFFAOYSA-N 202.213 1.761 0 50 BDAA c1ccc2c(c1)N=C1C[C@@H](N2)[C@H]2CO[C@H]1O2 254714596 XUPOORDQQXZJGT-JLLWLGSASA-N 216.240 1.698 0 50 BDAA O=C1CCCc2cc([S@](=O)O)ccc2N1 675060797 JFCPFFYSZCYZGP-UHFFFAOYSA-N 225.269 1.542 0 50 BDAA COc1ccc2c(c1)C[C@H](C(C)=O)CO2 675064193 XHIHXAFSWBHOCY-JTQLQIEISA-N 206.241 1.835 0 50 BDAA Cc1ccc2n[nH]cc2c1[C@@H]1CC[C@@H](CN)CN1 757211097 JDHDSVVUIAAFRE-GWCFXTLKSA-N 244.342 1.871 0 50 BDAA CCCN(CCc1ccccc1)C(=O)[C@@H]1CCN1 952977681 WCZNDXMGBAEGCH-AWEZNQCLSA-N 246.354 1.830 0 50 BDAA CC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1N 82370884 ZFUJATNIGNCUKO-BDAKNGLRSA-N 214.309 1.591 0 50 BDAA in-vitro Cc1n[nH]cc1CN(C)c1ncncc1Cl 631322660 HNKQUTVMHMBYGZ-UHFFFAOYSA-N 237.694 1.798 0 50 BDAA CCCS(=O)(=O)N(C)Cc1cc(C)on1 70265478 SNXWBUXVRRAMDD-UHFFFAOYSA-N 232.305 1.155 0 50 BDAA Cc1cscc1C(=O)N[C@@H](C)CC(=O)O 86815019 IIGDGSNMNQALNN-ZETCQYMHSA-N 227.285 1.650 0 50 BDAA Cn1ccnc1[C@H](O)c1ccc(F)cc1 15635388 KJCSIXINJKNLAE-SNVBAGLBSA-N 206.220 1.641 0 50 BDAA in-vitro COC(=O)c1ccc2c(c1)O[C@H](C)C(=O)N2 22995847 OLLPWCOGKLTZEW-ZCFIWIBFSA-N 221.212 1.193 0 50 BDAA in-vitro O=C1C[C@H]2C(=O)OC[C@@H]2CCc2ccccc21 401390 SZYNICNRODGOLA-CMPLNLGQSA-N 230.263 1.995 0 50 BDAA CC[C@@]12C[C@@H]1CN(Cc1cc(O)nc(C)n1)C2 1772810647 NMRGTQPQSLKBNC-MFKMUULPSA-N 233.315 1.723 0 50 BDAA CC[C@H]1COCc2nnc(-c3cc(C)nn3C)n21 1772808880 DHFZJKRORJSREB-VIFPVBQESA-N 247.302 1.468 0 50 BDAA Cc1cc(C)nc(N2N=C(C(C)C)CC2=O)n1 5388588 ZBTXRFSNWFAWHO-UHFFFAOYSA-N 232.287 1.842 0 50 BDAA Cc1cc(C(F)(F)F)nn1C[C@H](C)CN 12351543 SFCQBXWZPPRIAJ-ZCFIWIBFSA-N 221.226 1.805 0 50 BDAA O=C(O)[C@H](c1cccs1)N1CCOCC1 12954320 UUCFFFMUBSIDDV-VIFPVBQESA-N 227.285 1.206 0 50 BDAA O=C1CCN(C2CCCC2)CCN1CC1CC1 14989913 QWFNZYVFVWCGCV-UHFFFAOYSA-N 236.359 1.873 0 50 BDAA O=S(=O)(c1ccccc1)c1cccnn1 205573050 GEAWOSNICNUCDD-UHFFFAOYSA-N 220.253 1.309 0 50 BDAA COc1ccc(-c2n[nH]c(S)n2)cc1 18114193 USRWSSVQAGNWRI-UHFFFAOYSA-N 207.258 1.769 0 50 BDAA in-vitro O=C(NC1CC1)c1nnc(-c2cscn2)o1 902611542 LFQHZAJSGDHMRT-UHFFFAOYSA-N 236.256 1.085 0 50 BDAA CCOC(=O)c1cc(O)nn1-c1ccccc1 346177 ZICSNTBKDUHAMA-UHFFFAOYSA-N 232.239 1.755 0 50 BDAA C[C@H](CCN[C@@H]1CCCSC1)[S@](C)=O 221365096 SFZPLFHIPZQDPK-RULNRJAQSA-N 235.418 1.629 0 50 BDAA COCC[C@H](C)N[C@@H]1CCCC[C@H]1C(N)=O 253370304 PAQIWKVEZIUIDW-HBNTYKKESA-N 228.336 1.045 0 50 BDAA C1CN(Cc2nc(C3CC3)no2)C2(CC2)CO1 328718140 UWTYFMPEZQJMNM-UHFFFAOYSA-N 235.287 1.312 0 50 BDAA CN(C[C@@H]1CCC(F)(F)C1)S(C)(=O)=O 334940511 OSAXVODLQOXRBU-SSDOTTSWSA-N 227.276 1.313 0 50 BDAA CN1CCN(C[C@H]2CCC(F)(F)C2)CC1 335555888 UDYPVWJXGPMYGZ-JTQLQIEISA-N 218.291 1.669 0 50 BDAA O=C(Nc1cn[nH]c1)[C@@H]1C[C@H]1C(F)(F)F 336245764 NBDBRJVIHKHPRI-PHDIDXHHSA-N 219.166 1.547 0 50 BDAA CC[C@H](C(=O)NC(N)=O)c1ccccc1 274 AJOQSQHYDOFIOX-VIFPVBQESA-N 206.245 1.375 0 50 BDAA in-man CCOC(=O)c1nc(-c2cccs2)no1 115435 JTFIAJRCLMUKEB-UHFFFAOYSA-N 224.241 1.975 0 50 BDAA CCOC(=O)c1cc2ccccc2[nH]c1=O 368699 POZIHPKRJFLANV-UHFFFAOYSA-N 217.224 1.705 0 50 BDAA in-vitro O=C(CSc1ccccc1)N1CCOCC1 443944 NAMFKTBQSCMITK-UHFFFAOYSA-N 237.324 1.638 0 50 BDAA CCCCN(CCCC)c1cc(=O)[nH]c(=O)[nH]1 2833418 LPLSKJRZGYPXNZ-UHFFFAOYSA-N 239.319 1.470 0 50 BDAA CC[C@@H]1COCc2nnc(-c3ccncc3)n21 2356147527 AEOCWSIUBWPEGV-SNVBAGLBSA-N 230.271 1.821 0 50 BDAA O=C(O)C1CCN(CCc2ccncc2)CC1 3882661 OEDNQJKPGDDIOE-UHFFFAOYSA-N 234.299 1.421 0 50 BDAA Cc1nnc2sc(-c3cccnc3)nn12 4665002 SHFHCAQXKJRAEY-UHFFFAOYSA-N 217.257 1.556 0 50 BDAA CCCNCc1ccc2c(c1)n(C)c(=O)n2C 4717551 AXXOGMDZXSJARV-UHFFFAOYSA-N 233.315 1.377 0 50 BDAA CCOc1ccc(CN2CCC[C@H](N)C2)nc1 225490519 ALZTWWJGEJKWOJ-NSHDSACASA-N 235.331 1.403 0 50 BDAA Cc1ccc(Nc2nc(=O)cn[nH]2)cc1Cl 8738156 CXWTZEWFMLBMTR-UHFFFAOYSA-N 236.662 1.870 0 50 BDAA CCOCCOc1ccc(C(=O)NC)cc1 9819299 MLYUTTDYNUSQLD-UHFFFAOYSA-N 223.272 1.462 0 50 BDAA Cc1cc(=O)n2[nH]c(C(F)(F)F)nc2c1 100563853 DSCVNBORKMEUBZ-UHFFFAOYSA-N 217.150 1.350 0 50 BDAA COC(=O)C[C@@H]1C(=O)C[C@@]2(C)CC[C@@]1(O)C2 104298322 SRWXZSIKMZFEDP-GGZOMVNGSA-N 226.272 1.060 0 50 BDAA C[C@@H]1C[C@H](O)CN(C(=O)OC(C)(C)C)C1 141240718 MEYHEQDHYZKZJR-BDAKNGLRSA-N 215.293 1.624 0 50 BDAA COC(=O)[C@]1(C)CCCN1C(=O)OC(C)(C)C 66324403 KXFNLDIOHLDSJA-LBPRGKRZSA-N 243.303 1.949 0 50 BDAA C[C@@H](NC(=O)CCCCC(=O)O)c1ncc[nH]1 138598731 JLUJIMOYAYGXRF-MRVPVSSYSA-N 239.275 1.232 0 50 BDAA Cc1[nH]c(=O)[nH]c(=O)c1/C=C/c1ccccc1 67674675 QJHPFUSEZAHFQS-BQYQJAHWSA-N 228.251 1.542 0 50 BDAA CCOC(=O)[C@H](C)N1C[C@H](C)O[C@H](C)C1 34926216 VRPVHBYXXVIEBV-AEJSXWLSSA-N 215.293 1.047 0 50 BDAA CC(C)NC[C@H](O)COc1cccc2[nH]ccc12 56645 JZQKKSLKJUAGIC-NSHDSACASA-N 248.326 1.906 0 50 BDAA biogenic,fda COc1ccc(NC(=O)CC(C)=O)cc1 56480 SWAJJKROCOJICG-UHFFFAOYSA-N 207.229 1.613 0 50 BDAA biogenic Fc1ccc2ncnc(N[C@@H]3[C@H]4COC[C@H]43)c2c1 360121941 JWRCVSRBGWXYDO-IAZYJMLFSA-N 245.257 1.826 0 50 BDAA COC(=O)[C@@H](C)Oc1ccc(F)cc1F 6824118 OAAVRCUDXMSPGR-ZCFIWIBFSA-N 216.183 1.905 0 50 BDAA CN(Cc1ccccc1)c1ccc2nncn2n1 32095139 UTWYJBGOSPNELY-UHFFFAOYSA-N 239.282 1.761 0 50 BDAA CCc1nnc2ccc(NCCCOC)nn12 32100890 BJEPYXOAXRMTPT-UHFFFAOYSA-N 235.291 1.135 0 50 BDAA COC(=O)CN(C)C[P@@](C)(=O)OC(C)C 35337275 ZOFPUFQDKQIKOX-HNNXBMFYSA-N 237.236 1.382 0 50 BDAA CN(C[C@H]1CCC(F)(F)C1)S(C)(=O)=O 334940512 OSAXVODLQOXRBU-ZETCQYMHSA-N 227.276 1.313 0 50 BDAA CN(C(=O)[C@H]1CC12CC2)c1ccc(F)cn1 335514152 WUVUDBDCRPZAFA-SECBINFHSA-N 220.247 1.984 0 50 BDAA CC(=O)N1CC(Cc2ccc(F)c(F)c2)C1 336327999 XDPSTVNDMRZZTH-UHFFFAOYSA-N 225.238 1.986 0 50 BDAA C[C@H]1CN(Cc2ccnn2C)CCC1(F)F 289719757 IKTLCEJWEPKZMF-VIFPVBQESA-N 229.274 1.897 0 50 BDAA CNC(=O)c1n[nH]c(/C=C/C2CCCCC2)n1 426580770 MPQPPFBXRWIPFJ-BQYQJAHWSA-N 234.303 1.758 0 50 BDAA C=CC(=O)N[C@@H]1CCN(C(C)=O)c2ccccc21 863971484 VFCMANNKZBCRFI-GFCCVEGCSA-N 244.294 1.787 0 50 BDAA Cc1ccc2n[nH]cc2c1[C@@H]1NC[C@H](C)C[C@H]1N 757215738 XPEGUNPXVZGEBF-XPLICSAQSA-N 244.342 1.869 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@H]2CNCC[C@@H]21 57219108 WWQRKRDWYBRFAA-IUCAKERBSA-N 212.293 1.215 0 50 BDAA in-vitro COc1ccc(S(C)(=O)=O)cc1F 79017235 RJKIPWHQSXCLHA-UHFFFAOYSA-N 204.222 1.238 0 50 BDAA in-vitro C[C@H](Oc1ccc(F)cc1)C(=O)N(C)C 41393152 LFHBXBFZBCYTPW-QMMMGPOBSA-N 211.236 1.681 0 50 BDAA CCNC(=O)[C@H](C)Oc1ccc(F)cc1 41393155 LLWXWLMKQXTPQH-QMMMGPOBSA-N 211.236 1.729 0 50 BDAA COCCC(C)(C)NC(=O)CC[C@@H](C)OC 170593870 KTGDKSGQPBSQQW-SNVBAGLBSA-N 231.336 1.733 0 50 BDAA O=C(O)[C@H]1CSC=C(c2ccc(F)cc2)N1 100025185 HSZMBOXVDGPRRJ-SNVBAGLBSA-N 239.271 1.914 0 50 BDAA in-vitro O=C(O)CNC(=O)c1ccc(Cl)c(F)c1 190532161 LKBZDSOUQFASFZ-UHFFFAOYSA-N 231.610 1.294 0 50 BDAA C[C@H]1CC[C@@H](Cn2nnc3ccccc3c2=O)O1 190613821 FFLVHLKATOWRBG-UWVGGRQHSA-N 245.282 1.359 0 50 BDAA C[C@@H](C(N)=O)[S@@](=O)Cc1ccccc1Cl 191208103 WBTRJXITZRVHKK-ZIDLFYJRSA-N 245.731 1.463 0 50 BDAA O=C(O)c1ccc(Cn2cc(Cl)cn2)o1 244434 FTDBLLSABPDLMJ-UHFFFAOYSA-N 226.619 1.876 0 50 BDAA in-vitro CCn1nc(C(F)(F)F)cc1C(=O)O 2537977 IWLWUGGGZQMPIX-UHFFFAOYSA-N 208.139 1.620 0 50 BDAA in-vitro Oc1ccc2c(c1)CN(CCc1cn[nH]c1)C2 625727788 LWRCWNRYVHHTRK-UHFFFAOYSA-N 229.283 1.674 0 50 BDAA CCOC(=O)c1c[nH]c2ccc(OC)cc2c1=O 8925785 VNGGYIBIGOOVNP-UHFFFAOYSA-N 247.250 1.713 0 50 BDAA biogenic,in-vitro CC(C)(C)OC(=O)N1C[C@@H]2CCNC[C@H]21 12506743 ITVHTQLHEQGQNG-DTWKUNHWSA-N 212.293 1.215 0 50 BDAA in-vitro Cc1nnc(N2CCC(C)(C(=O)O)CC2)o1 1594493235 VMGPBGWXFHXJJX-UHFFFAOYSA-N 225.248 1.069 0 50 BDAA C[C@H]1C(=O)OC[C@H]1NC(=O)OCc1ccccc1 406092 NESTVCOYRAOPQU-MWLCHTKSSA-N 249.266 1.474 0 50 BDAA Cc1c(Br)ccc2ncnn12 26894578 LYFZTLWVHLYBEK-UHFFFAOYSA-N 212.050 1.800 0 50 BDAA in-vitro O=C(Nc1nccs1)c1ccncc1F 161384244 OEJYMGZPXKRZOJ-UHFFFAOYSA-N 223.232 1.930 0 50 BDAA CNC(=O)c1n[nH]c(-c2ccccc2)c1C 2325736876 VOCMWAQXIUZQNC-UHFFFAOYSA-N 215.256 1.745 0 50 BDAA Cc1ccc(CN2CCC[C@@H]2CO)cc1 11727380 XSYGFTHHPAOYJI-CYBMUJFWSA-N 205.301 1.952 0 50 BDAA O=C1NCCc2[nH]c(-c3ccncc3)cc21 16052718 DKXHSOUZPMHNIZ-UHFFFAOYSA-N 213.240 1.363 0 50 BDAA in-vivo COc1cc(Br)ccc1CO 12359394 HBEIHPSICGGZIF-UHFFFAOYSA-N 217.062 1.950 0 50 BDAA in-vitro C=CC(=O)NCc1cnn(Cc2ccccc2)c1 390387752 FTMHTSPULSIHEV-UHFFFAOYSA-N 241.294 1.734 0 50 BDAA O=C(O)c1cccn([C@H]2CCSC2)c1=O 1857782994 HUSSZAQADOWDRH-ZETCQYMHSA-N 225.269 1.225 0 50 BDAA CCCCCCNC(=O)C(=O)OCC 5502078 HCIVZTLSCUJOAW-UHFFFAOYSA-N 201.266 1.246 0 50 BDAA CN(CCC(=N)O)C[C@H]1CCC(C)(C)O1 331326400 GLQMSSGHZADZQK-SECBINFHSA-N 214.309 1.801 0 50 BDAA COC(=O)Nc1cc(OC)ccc1OC 396493 XRRPQTSSRVGANE-UHFFFAOYSA-N 211.217 1.882 0 50 BDAA COC[C@@H](C)NC(=O)c1cccc(C)c1 456772 PIXGVNZGDJXVBH-SNVBAGLBSA-N 207.273 1.760 0 50 BDAA COc1cc(C(C)=O)cc(OC)c1OC(C)=O 2146952 SUFHOFZQYXKUCA-UHFFFAOYSA-N 238.239 1.832 0 50 BDAA in-vitro CCCCCCn1cnn2c(=O)cc(C)nc12 3110271 XOAIXLDCDOSVPT-UHFFFAOYSA-N 234.303 1.780 0 50 BDAA COC1([C@H](C)NC(=O)C(C)(C)C)CCOCC1 421729780 RPQNLODMRPAJFS-JTQLQIEISA-N 243.347 1.733 0 50 BDAA CCN(CCO)C(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C 249703108 FIKHGPGIJWMXGH-IJLUTSLNSA-N 242.363 1.835 0 50 BDAA CS[C@H](C)CNC(=O)c1ccc(CN)o1 122356755 NEHHZXNTPVJSHW-SSDOTTSWSA-N 228.317 1.220 0 50 BDAA COC(=O)[C@H](C)n1nc(C)c(Cl)c1C 2731916 VMWVLXGMGADCIB-ZETCQYMHSA-N 216.668 1.887 0 50 BDAA C[C@H](O)CNC(=O)[C@@H]1C[C@H]1c1ccc(F)cc1 127066950 GJXRRXCAGBDQNA-KPXOXKRLSA-N 237.274 1.426 0 50 BDAA CNC(=O)[C@H]1CCN(Cc2ccc(Cl)o2)C1 215937556 ZPXVXQWGNRWMFH-QMMMGPOBSA-N 242.706 1.501 0 50 BDAA CCOC(=O)c1cnc(O)c(C(C)=O)c1 259827456 NRPVMGRUKQJOFB-UHFFFAOYSA-N 209.201 1.167 0 50 BDAA CC[C@]1(C)CNCCN1C(=O)OC(C)(C)C 212200407 ACCKHWZZOYMQBR-GFCCVEGCSA-N 228.336 1.995 0 50 BDAA O=C(C1CCCC1)N1CCCO[C@H](CF)C1 335550172 ZKRDIGOMJVOBKG-LLVKDONJSA-N 229.295 1.764 0 50 BDAA COC(=O)CCn1c(CO)cc2ccccc21 217636594 BEQLFOHZMPODQQ-UHFFFAOYSA-N 233.267 1.697 0 50 BDAA CC1(C)CN[C@@H](C(N)=O)c2ccccc21 218777901 RKUZFANOZKBWTM-SNVBAGLBSA-N 204.273 1.094 0 50 BDAA N[C@@H]1CCN(Cc2ccccc2)C(=O)C1 83985508 VVIQPDGMXGRYBD-LLVKDONJSA-N 204.273 1.136 0 50 BDAA C[C@H](NC1C[C@@H]2C[C@H]2C1)c1ccc(O)nn1 333355073 BWNXFHMBVUZPGW-CIUDSAMLSA-N 219.288 1.631 0 50 BDAA Cc1nsc(N[C@H](C)C(=O)NC(C)C)n1 162566813 FGPFYLWIANOZIK-ZCFIWIBFSA-N 228.321 1.172 0 50 BDAA CC(=O)c1cc(-c2nc([C@@H]3CCOC3)no2)[nH]n1 96161038 HINWDYMSLRUJMS-SSDOTTSWSA-N 248.242 1.166 0 50 BDAA COC(=O)C[C@H](N)c1ccnc(Cl)c1 238363279 JAASWIUTZAQQKG-ZETCQYMHSA-N 214.652 1.298 0 50 BDAA Cc1cc2c[nH]nc2cc1[C@@H]1NCC[C@H](C)[C@H]1N 757216225 ZDBPZWQXJQAQFU-PCTYZZJISA-N 244.342 1.869 0 50 BDAA C=CC(=O)N1CCC[C@]2(C(=O)O)CCCC[C@H]12 1776003919 DAGFTBDGZLGFJN-GXFFZTMASA-N 237.299 1.808 0 50 BDAA C=CC(=O)N[C@@H]1CCc2ccc(OC)cc2C1 1776002842 HKUPJNJJUXNXEV-GFCCVEGCSA-N 231.295 1.855 0 50 BDAA NC(=O)[C@@H](c1ccccc1)N1CCCC1 54582655 KOOCKGZDBDXXAK-LLVKDONJSA-N 204.273 1.309 0 50 BDAA in-vitro c1ccc(CN2C[C@@H]3CCN[C@H]3C2)cc1 82381431 HSZHVFDKBROTBA-STQMWFEESA-N 202.301 1.480 0 50 BDAA in-vitro Cc1cc(C(=O)O)cc(Br)n1 88190215 QGZZJQDQHFJUHC-UHFFFAOYSA-N 216.034 1.851 0 50 BDAA in-vitro C[C@@H]1OCCC[C@H]1C(=O)N(C)c1ccn(C)n1 277124209 VUGVTFKFCVHPMZ-VHSXEESVSA-N 237.303 1.198 0 50 BDAA CC1(C)CN(C(N)=O)CC[C@@H]1C(F)(F)F 191703768 DSNYSDKOZOSWRY-LURJTMIESA-N 224.226 1.976 0 50 BDAA CC[C@H](C)CC(=O)NS(=O)(=O)CC(C)C 192223867 WOUKUEWDZAIIBN-VIFPVBQESA-N 235.349 1.525 0 50 BDAA C[C@H]1C[C@@H](C(=O)NOCCO)CC(C)(C)C1 584908868 VEDDMVPRPGBUKW-VHSXEESVSA-N 229.320 1.489 0 50 BDAA Cc1ccc(C(=O)Nc2nc[nH]n2)cc1 437147 QJNGEUXMEXYZNP-UHFFFAOYSA-N 202.217 1.365 0 50 BDAA C[C@@H](C(=O)O)n1cc(Br)cn1 2732016 QJDBHMKKZWMMJU-BYPYZUCNSA-N 219.038 1.291 0 50 BDAA in-vitro CC(C)(C)OC(=O)N[C@@H]1CC[C@@H]2CNC[C@H]21 113038270 HODGRZURVLFVKM-OPRDCNLKSA-N 226.320 1.509 0 50 BDAA in-vitro 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O=C(NC(=O)N1CCCCC1)c1cccnc1 59694761 GLTCOCNBWVGFDL-UHFFFAOYSA-N 233.271 1.417 0 50 BDAA CC(C)(C)OC(=O)NC[C@H]1C[C@H](O)C1 102145587 PXNMQSMWUFXYNE-OCAPTIKFSA-N 201.266 1.282 0 50 BDAA CCOC(=O)[C@@H](Oc1ccccc1)C(C)=O 100052878 ZXLFQGWHCIRDIM-NSHDSACASA-N 222.240 1.586 0 50 BDAA COC[C@@H](C)NC(=O)c1cccc(F)c1 69098169 IOTNPLWHBVWIFA-MRVPVSSYSA-N 211.236 1.590 0 50 BDAA O=C(O)[C@H]1CS[C@H](CCc2ccccc2)N1 252561 OFMACPNNROAUSV-GHMZBOCLSA-N 237.324 1.735 0 50 BDAA CC1(C)CCCC2=C1C[C@@H]1C(=O)NNC(=O)[C@@H]1C2 273010 BABIJJWXNCRSSX-ZJUUUORDSA-N 248.326 1.680 0 50 BDAA biogenic Nc1c(Br)cccc1C=O 34180430 WLBVFJUXKRSWJC-UHFFFAOYSA-N 200.035 1.844 0 50 BDAA Cc1nnc([C@H](C)N2CCOCC3(CC3)C2)o1 329491415 ZHIYDHQNHIWTFE-VIFPVBQESA-N 237.303 1.551 0 50 BDAA O=C(O)[C@@H]1CCC(=O)N(Cc2ccccc2)C1 38589742 QQVADMMBTIQOOR-LLVKDONJSA-N 233.267 1.510 0 50 BDAA COCCCN1CCc2ccccc2[C@@H]1C(N)=O 369256441 GHQPZJRUQSIXPG-CYBMUJFWSA-N 248.326 1.108 0 50 BDAA Cc1nccc(NC(=O)N[C@@H](C)C(C)C)n1 336187641 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ZZHFDTYLNHXWLM-QMMMGPOBSA-N 244.088 1.622 0 50 BDAA in-vitro O=C1CCN(Cc2cscc2Cl)C(=O)N1 1857531588 FPDJUKVGBYZUCP-UHFFFAOYSA-N 244.703 1.843 0 50 BDAA CC[C@@H](C)NC(=O)c1ccc2c(c1)OCCO2 13582451 YMZTYGNMQCWOLJ-SECBINFHSA-N 235.283 1.986 0 50 BDAA C[C@@H]1C[C@H](N(C)C(=O)CC(C)(C)N)CCN1C 237378410 UUWIBNAAKXLHST-GHMZBOCLSA-N 241.379 1.055 0 50 BDAA Cc1ccccc1[C@@H]1CN(CCC(=O)O)CCO1 237630582 NTFMFLYZKMBFBQ-ZDUSSCGKSA-N 249.310 1.843 0 50 BDAA C[C@H]1CCC[C@@H](C)[C@@H]1N(C)C(=O)CCN 252584859 DKWPBPXIQQVNGH-IAZYJMLFSA-N 212.337 1.618 0 50 BDAA CN(C[C@@H]1CCOC1)[C@H]1Cc2ccccc2[C@H]1O 252734814 DVFSJXIKNLOIDF-TUKIKUTGSA-N 247.338 1.613 0 50 BDAA CO[C@H](C)c1nsc(NCC(C)(C)N)n1 261536664 SKQBCPFEAOCLGF-ZCFIWIBFSA-N 230.337 1.395 0 50 BDAA CC(C)c1nnc(Cn2ccccc2=O)o1 330661002 YXHFZLGRJOLGSE-UHFFFAOYSA-N 219.244 1.403 0 50 BDAA O=C1CCCN1[C@H]1CCN([C@@H]2C=CCCC2)C1 334359171 VLVHDTKBMXGFEO-OLZOCXBDSA-N 234.343 1.792 0 50 BDAA CCN(C)c1ccc(C(=O)Nn2cnnc2)cc1 2325727223 YMKXHLPNBWZFON-UHFFFAOYSA-N 245.286 1.118 0 50 BDAA O=C(O)CCCc1nc(-c2ccccn2)no1 144550 BWRRWBIBNBVHQF-UHFFFAOYSA-N 233.227 1.539 0 50 BDAA C[C@H](NC(=O)c1ccc(F)cc1)C(=O)O 146181 RICKYTLEGMVQTI-LURJTMIESA-N 211.192 1.029 0 50 BDAA COC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C 2567663 XCJLIYKAMLUDGN-QMMMGPOBSA-N 231.292 1.709 0 50 BDAA C[C@@H]1[C@@H](C(=O)O)C[C@H](C(=O)O)C1(C)C 3995848 VWSICSGXUBUSMN-DSYKOEDSSA-N 200.234 1.454 0 50 BDAA COC(CN1CCc2cc(C)ccc21)OC 225451956 RNLZABMTXLJWLJ-UHFFFAOYSA-N 221.300 1.976 0 50 BDAA CCn1nnnc1NCc1cccc(OC)c1 8340092 YPFPAIXOLPCHQG-UHFFFAOYSA-N 233.275 1.314 0 50 BDAA COC(=O)c1nc(Cl)nc(N)c1Cl 1756615 YEUYMEGMXJWEDE-UHFFFAOYSA-N 222.031 1.152 0 50 BDAA O=C(CCN1CCOCC1)NCc1ccccc1 20418597 ZATUEDUCQWTNPE-UHFFFAOYSA-N 248.326 1.025 0 50 BDAA O=c1[nH]nc(O)c2cc(N3CCCC3)ccc12 3893789 XSPRIKTXDGPZDW-UHFFFAOYSA-N 231.255 1.229 0 50 BDAA CC(C)C[C@H](N)c1nc(C(=O)O)cs1 5962793 VPOUHXIFZIYTIR-LURJTMIESA-N 214.290 1.887 0 50 BDAA OC12C[C@H]3C[C@@H](C1)CC(n1cnnc1)(C3)C2 65371027 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336256412 AGUMVWMAWYHFHF-QWHCGFSZSA-N 223.291 1.806 0 50 BDAA CCn1cnnc1NC(=O)[C@@H]1CCCO[C@@H]1C 285825459 NZMLQOJWVZRJMN-RKDXNWHRSA-N 238.291 1.052 0 50 BDAA CC(C)(C)OC(=O)N1[C@@H]2CC[C@H](O)[C@H]1CC2 137294186 SOFQURHPMOOMIL-AEJSXWLSSA-N 227.304 1.909 0 50 BDAA CCOC(=O)Cc1c(Cl)ncnc1Cl 85221757 ZMNVHLAMRJXIJK-UHFFFAOYSA-N 235.070 1.889 0 50 BDAA O=C(O)C[C@@H](c1ccccc1)n1ccnn1 140713926 VBEYHLZQURGIHP-JTQLQIEISA-N 217.228 1.342 0 50 BDAA C=CC(=O)N1CC(=O)N(C)c2ccccc21 863971537 XWXMIYRIEDRJFP-UHFFFAOYSA-N 216.240 1.182 0 50 BDAA COC(=O)Cc1c(C)cc(F)cc1F 263624804 UJUVIRCBCWWRCJ-UHFFFAOYSA-N 200.184 1.989 0 50 BDAA C=C=Cn1c(CCO)nc2ccccc21 575442897 HMTVQUUCHZCKKB-UHFFFAOYSA-N 200.241 1.827 0 50 BDAA CCNC(=O)NC[C@]1(N)C[C@@H](C)CC(C)(C)C1 725255300 YYKQCVCCZVDKAO-GWCFXTLKSA-N 241.379 1.849 0 50 BDAA CC(C)(C)OC(=O)NCc1ocnc1C(=O)O 584883721 RJAKCLRRDWLVNV-UHFFFAOYSA-N 242.231 1.398 0 50 BDAA C[C@@H]1C(=O)Nc2ncccc2N1C(=O)CC1CC1 1875337790 FXTHUDKTPXUPJK-MRVPVSSYSA-N 245.282 1.555 0 50 BDAA Cn1cc(NC(=O)c2cnn[nH]2)c(C2CCC2)n1 1875299601 PPZKZJWDOJAPCK-UHFFFAOYSA-N 246.274 1.058 0 50 BDAA CN1C[C@@H](n2ccnc2-c2ccco2)CCC1=O 1875243774 WPOCPJCTADKFKF-JTQLQIEISA-N 245.282 1.936 0 50 BDAA C=CC(=O)N1CCCn2ncc(C3CC3)c21 888098440 GEISICZAHFRCFD-UHFFFAOYSA-N 217.272 1.683 0 50 BDAA COC[C@@H](C)NCc1ccc(OC)cc1 294261 HTVSIOIPGZGDQI-SNVBAGLBSA-N 209.289 1.820 0 50 BDAA in-vitro Cc1ccnc(C=O)c1Br 168145268 KEKLSHBXRCBCOG-UHFFFAOYSA-N 200.035 1.965 0 50 BDAA in-vitro CC/C=C(\C)C(=O)N1CCCC[C@H]1CC(N)=O 209831281 ZYQQBTKRSPLKQW-RUYJGKKWSA-N 238.331 1.599 0 50 BDAA CC/C=C(\C)C(=O)N1CCCC[C@@H]1CC(N)=O 209831245 ZYQQBTKRSPLKQW-CDCCAWJDSA-N 238.331 1.599 0 50 BDAA CCS[C@@H]1CCCC[C@H]1NC(=O)[C@@H](C)N 119294610 RQCFNITXWWSDHE-OPRDCNLKSA-N 230.377 1.514 0 50 BDAA Cn1cc2cc(Br)ncc2n1 575442386 XJWRZVABCUAXDH-UHFFFAOYSA-N 212.050 1.731 0 50 BDAA O=C(O)CN1CCC[C@@H]1Cc1cccc(F)c1 238155743 OOLJVOPTBWQQJH-GFCCVEGCSA-N 237.274 1.917 0 50 BDAA C[C@H]1OCC[C@H]1Nc1ccnc(N(C)C)n1 134572760 WJKNANZWNYKANT-RKDXNWHRSA-N 222.292 1.132 0 50 BDAA CCCc1nc(C)cc(NCCCN)n1 16489895 XMVFPODZSQSFQQ-UHFFFAOYSA-N 208.309 1.498 0 50 BDAA in-vitro O=C1CCN(C(=O)[C@H]2CCCO2)[C@H](C2CC2)C1 585125233 KVZKNTWJBXECGI-NWDGAFQWSA-N 237.299 1.136 0 50 BDAA O=C(OC1CCC1)N1CC[C@H](c2nc[nH]n2)C1 497079146 RIKZNORGKPEDOD-QMMMGPOBSA-N 236.275 1.283 0 50 BDAA OCCc1ccccc1Br 395544 ADLOWZRDUHSVRU-UHFFFAOYSA-N 201.063 1.984 0 50 BDAA in-vitro CCOC(=O)CS(=O)(=O)c1ccc(C)cc1 410107 VDXYJUBMHZEPOQ-UHFFFAOYSA-N 242.296 1.332 0 50 BDAA CC[C@@]1(c2ccccc2)NC(=O)N(C)C1=O 896648 GMHKMTDVRCWUDX-LBPRGKRZSA-N 218.256 1.474 0 50 BDAA world N[C@H](C/C=C/c1ccccc1)CC(=O)O 2385914 BYMYELCZQGMMKN-TZOMUSMUSA-N 205.257 1.892 0 50 BDAA CCOC(=O)[C@H]1C(=O)Nc2cc(Cl)ccc21 101723028 YYZVTCVOHWAADX-SECBINFHSA-N 239.658 1.939 0 50 BDAA in-vitro O=C(NCCc1nccs1)N1CC(F)C1 335868003 ZSHHMFGUTIKRCE-UHFFFAOYSA-N 229.280 1.049 0 50 BDAA O=c1[nH]cc(Br)c2cccnc12 11919336 OWSHCBPPPAJVAA-UHFFFAOYSA-N 225.045 1.686 0 50 BDAA in-vitro COc1ccc2c(c1)C[C@H](C(=O)O)CC2 16698060 ZDULJHJAQFHUJX-SECBINFHSA-N 206.241 1.885 0 50 BDAA in-vitro CC[C@H](NC(=O)C1CCC1)c1noc(C)n1 1265765635 VAZHXKSTRWDPCC-VIFPVBQESA-N 223.276 1.745 0 50 BDAA CCN(CCC(=O)O)C(=O)C1C[C@@H]2C[C@H]2C1 126320335 PBNYGTOMANKUDV-IUCAKERBSA-N 225.288 1.356 0 50 BDAA CC(C)[C@H]1OCC[C@@H]1CN[C@H]1CCO[C@H]1C 328619538 FZZIJTJTVQLPQX-QNWHQSFQSA-N 227.348 1.815 0 50 BDAA CC1=CC(C)(C)[C@H](C(=O)O)[C@H](C(=O)O)C1 54324 FXRAOARZHSCPPN-SFYZADRCSA-N 212.245 1.764 0 50 BDAA CC(C)CCNC(=O)C(=O)NC1CCCC1 2993620 ABUWGACUZGLSNK-UHFFFAOYSA-N 226.320 1.208 0 50 BDAA CCn1nnc2cc(C(=O)OC)ccc21 57651003 YNCHPTOPGIILEG-UHFFFAOYSA-N 205.217 1.238 0 50 BDAA CCCC[C@]1(C)NCCN2C(=O)CS[C@H]21 55502007 IQFCOMPTRVPQIV-QWRGUYRKSA-N 228.361 1.440 0 50 BDAA biogenic CC(C)Oc1cccc(CNS(C)(=O)=O)c1 10543821 CNCZUWMOGFZWQK-UHFFFAOYSA-N 243.328 1.523 0 50 BDAA NNCCc1c(Cl)cccc1Cl 19166984 OPEMJCJIOGUXAQ-UHFFFAOYSA-N 205.088 1.999 0 50 BDAA O=C(O)Cc1nc(CNc2ccccc2)n[nH]1 26508088 LYTREVBRYGCXRV-UHFFFAOYSA-N 232.243 1.044 0 50 BDAA C[C@H](OC(C)(C)C)[C@H]1CN2CCC[C@H]2CN1 309153889 MOQSXZMCEOQADU-SDDRHHMPSA-N 226.364 1.626 0 50 BDAA Cc1ccccc1NC(=O)CSCC(=O)O 286046 DSBJVZZRHZYWMI-UHFFFAOYSA-N 239.296 1.751 0 50 BDAA Cc1ccc(S(=O)(=O)N(C)C[C@@H]2CO2)cc1 34926210 GFUITOGSNWRXLY-SNVBAGLBSA-N 241.312 1.014 0 50 BDAA CCC(=O)N1CCN(C(=O)[C@]23CCC[C@@H]2C3)C1 335091342 LXYCEYRHTVMCLL-MFKMUULPSA-N 236.315 1.215 0 50 BDAA C[C@@H]1C(=O)Nc2cc(C(=O)O)ccc2N[C@@H]1C 157836721 IOXGTTCBYJXFLD-NKWVEPMBSA-N 234.255 1.773 0 50 BDAA Cc1cc(CN[C@@H]2CCC(=O)NC2(C)C)ccn1 336223144 FTMNGZDIKOPXQL-GFCCVEGCSA-N 247.342 1.537 0 50 BDAA Cc1cc(N(C)CCN(C)C)n2nc(C)cc2n1 72479991 YFBGVNWDQMRWKQ-UHFFFAOYSA-N 247.346 1.344 0 50 BDAA COc1ccccc1OC[C@H]1CN(C)C(=O)O1 71773761 YUXKQZYGXFJHOA-SECBINFHSA-N 237.255 1.525 0 50 BDAA CCOc1ccc(OCc2cnn(C)n2)cc1 290032671 QGOGGCFEWWNRGL-UHFFFAOYSA-N 233.271 1.793 0 50 BDAA C[C@H](Cc1cccs1)Nc1nnc(CN)o1 235472366 RHQSZPFOQASXEI-SSDOTTSWSA-N 238.316 1.633 0 50 BDAA CC(C)OC(=O)C1(C(=O)OC(C)C)CC(O)C1 95644261 KGJGEGCBWIXNRP-UHFFFAOYSA-N 244.287 1.031 0 50 BDAA COC(=O)c1cc(F)c(N)cc1Cl 238362527 ZMJAVSHQQUKUPV-UHFFFAOYSA-N 203.600 1.848 0 50 BDAA CSc1ccc(-c2cn(CCN)nn2)cc1 95384460 NSZWPYJASUKVQO-UHFFFAOYSA-N 234.328 1.626 0 50 BDAA COCCn1nc(C(=O)O)cc1C(F)(F)F 255188674 KSUPDAYBQXYNNA-UHFFFAOYSA-N 238.165 1.247 0 50 BDAA CC(C)(C)OC(=O)NCC12CC(C(=O)O)(C1)C2 258839861 WVTIQANOLLCYCB-UHFFFAOYSA-N 241.287 1.766 0 50 BDAA Cc1ccc2ncn([C@@H]3CC[C@@H](N)C3)c(=O)c2c1 670473698 NQTVVMMZUIMGCE-GHMZBOCLSA-N 243.310 1.757 0 50 BDAA CCc1noc(C(=O)NCc2ccc(F)cc2)n1 685944871 FNKOMHDIZVWDKR-UHFFFAOYSA-N 249.245 1.701 0 50 BDAA CC[C@H](C(=O)NOC1CCC1)n1cccn1 1875294029 LEWCXOCRTOYAEX-SNVBAGLBSA-N 223.276 1.435 0 50 BDAA Nc1ncnc2[nH]c3cc(F)ccc3c12 1153674086 LFMLBPCSGKLSSW-UHFFFAOYSA-N 202.192 1.832 0 50 BDAA C=CC(=O)N[C@H]1C[C@H](C(=O)OC(C)(C)C)C1 1353214308 BABGUZWXMKPYPP-KYZUINATSA-N 225.288 1.409 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@H]2NCC[C@@H]2C1 82359725 NVINVTWMFWHTFK-NXEZZACHSA-N 226.320 1.605 0 50 BDAA in-vitro Cc1cccc(-c2nnc3n2CCOC3)n1 565962985 ZRJMPACSVHBQDI-UHFFFAOYSA-N 216.244 1.179 0 50 BDAA CO[C@@H]1C[C@@H](NC(=O)c2ccncn2)C12CCC2 655321227 JRAUBYWUGGQUBX-GHMZBOCLSA-N 247.298 1.164 0 50 BDAA COC(=O)C[C@H]1C(=O)Nc2c(F)cccc21 675050384 SMJHGDNQBCZHDW-SSDOTTSWSA-N 223.203 1.425 0 50 BDAA CC[C@@](C)(NC(=O)c1ccncc1)C(=O)O 86796489 YHHQZZXLYZQDMU-LLVKDONJSA-N 222.244 1.065 0 50 BDAA C=CC(=O)N[C@@H](C1CC1)[C@@H]1CCCCO1 820436999 YDDGGFHGISDZPX-JQWIXIFHSA-N 209.289 1.636 0 50 BDAA C[C@H]1CC[C@H](C(=O)N2CCC[C@@H]2C(N)=O)CC1 652402665 QZNKPAYCOSKECN-GMTAPVOTSA-N 238.331 1.289 0 50 BDAA CC(C)(O)[C@@H]1CCN(C(=O)Cc2cccnc2)C1 216120386 IXOHXMLWAJJDJA-GFCCVEGCSA-N 248.326 1.244 0 50 BDAA Cc1ccc(C)c(C(=O)N2CCN(C)CC2)c1 5059535 VXADUDQUWYGNMG-UHFFFAOYSA-N 232.327 1.691 0 50 BDAA Cc1ccc(C[C@@H]2SC(=N)NC2=O)cc1 18209165 CPZYOLSNGXJSQL-VIFPVBQESA-N 220.297 1.704 0 50 BDAA COC(=O)[C@H](C)NC(=O)OC(C)(C)C 2391029 GJDICGOCZGRDFM-LURJTMIESA-N 203.238 1.073 0 50 BDAA COC(=O)CNc1ccccc1C(=O)OC 402354 NUIUXLUVFCMOIQ-UHFFFAOYSA-N 223.228 1.058 0 50 BDAA in-vitro NC[C@@H](O)c1ccc(C(F)(F)F)cc1 2513180 VRYRZCFIBXSFEN-MRVPVSSYSA-N 205.179 1.698 0 50 BDAA in-vitro COc1ccnc(NC[C@H]2CCCO2)n1 162293487 FSBXZNYQUIZVGP-MRVPVSSYSA-N 209.249 1.076 0 50 BDAA CN(C)C1CCN(c2ccc(N)cc2F)CC1 36191179 JJPGWMXCKDKAAH-UHFFFAOYSA-N 237.322 1.938 0 50 BDAA in-vitro COc1cnn([C@@]2(C(=O)O)CC[C@H](C)C2)c1 1875271519 BCGXKLWMOLFTNS-KWQFWETISA-N 224.260 1.492 0 50 BDAA CC[C@]12C[C@@H]1CN(C(=O)c1csc(N)n1)C2 1772810345 KRMIFWFBKVTERH-RDDDGLTNSA-N 237.328 1.597 0 50 BDAA CS[C@@H](CO)[C@H](C)Nc1ccc(C)nn1 228322082 NKVKQGLUVQKTBB-IUCAKERBSA-N 227.333 1.309 0 50 BDAA C[C@@H](NC(=O)c1cccnc1)[C@@H]1CCCO1 4750324 IBTYMCBSNIRXSI-KOLCDFICSA-N 220.272 1.379 0 50 BDAA CCC[C@@H]1CN([C@@H](CC)C(=O)O)CCO1 263576486 QMVCAWHYAIHVBV-ZJUUUORDSA-N 215.293 1.351 0 50 BDAA COc1cc(Oc2ccccc2)nc(N)n1 51728 IIOJVHHQYGRCRP-UHFFFAOYSA-N 217.228 1.860 0 50 BDAA CS(=O)(=O)Nc1ccc(Cl)cc1 93610 TZBQEYJPVLKASB-UHFFFAOYSA-N 205.666 1.712 0 50 BDAA in-vitro Cc1ccccc1C(=O)N1CCC(C(=O)O)CC1 208874 ZDLGPPDQCGOJTL-UHFFFAOYSA-N 247.294 1.932 0 50 BDAA CC(=O)NC(NC(C)=O)c1ccccc1Cl 442054 QIQNDEIPTAAPBR-UHFFFAOYSA-N 240.690 1.611 0 50 BDAA COC(=O)Cc1ccc2ncccc2c1 1435977 PCUOFKCRVNHDEB-UHFFFAOYSA-N 201.225 1.950 0 50 BDAA in-vitro CCCC(=O)N[C@@H](C)c1cnn(C)c1C 1056370 UPUXDUWQFDLOQU-QMMMGPOBSA-N 209.293 1.706 0 50 BDAA COc1cccc2c1CCC[C@]2(O)C(C)=O 3122106 ACVZSBJKHYUAFF-ZDUSSCGKSA-N 220.268 1.808 0 50 BDAA COc1cccc(=Nc2cncc(C(=O)O)c2)[nH]1 2356159148 OCIIFXKFFCBEGO-UHFFFAOYSA-N 245.238 1.349 0 50 BDAA C[C@]1(O)C[C@]2(C)N(O)[C@H]3CCCC[C@H]3N2O1 6417272 BNONAEFSRJRCND-LNFKQOIKSA-N 228.292 1.064 0 50 BDAA CN(C)CC(=O)Nc1ccc(Cl)cn1 6830313 YWQCVRFODKCXOF-UHFFFAOYSA-N 213.668 1.235 0 50 BDAA Cc1csc(Cn2cnc(C)c(C)c2=O)n1 225624885 ULTGIHWWCAZXMD-UHFFFAOYSA-N 235.312 1.673 0 50 BDAA CCc1ccc(CN(CC)C[C@@H](O)CO)cc1 55227972 YYAHQCOFBZONLV-CQSZACIVSA-N 237.343 1.424 0 50 BDAA O[C@@H]1CCCN(C2Cc3ccccc3C2)C1 23282325 HBTFDMIGXUNMLN-CQSZACIVSA-N 217.312 1.611 0 50 BDAA c1cc(O[C@@H]2C[C@@H]3CC[C@H](C2)N3)ccn1 114291963 IGEZHWRGYWYXNS-IAZYJMLFSA-N 204.273 1.743 0 50 BDAA O=c1cc(Cc2cccnc2)[nH]c2ccnn12 23619020 RDUSUGBADIUTBK-UHFFFAOYSA-N 226.239 1.008 0 50 BDAA COc1cc(C(=O)O)c(N)cc1OC(F)F 20284167 KHUKTMIHJHVLSI-UHFFFAOYSA-N 233.170 1.577 0 50 BDAA CCOC(=O)c1csc(C[C@H]2CCNC2)n1 260690536 JWDNKXVJHSATQL-MRVPVSSYSA-N 240.328 1.472 0 50 BDAA CCc1noc([C@H](C)N2CCC[C@@H](O)C2)n1 229089033 SMKKAKJIXZJEQU-DTWKUNHWSA-N 225.292 1.150 0 50 BDAA O=C(O)[C@H]1CS[C@@H]2c3ccccc3C(=O)N12 329121 IXPPKDOOVXQPGI-PSASIEDQSA-N 235.264 1.341 0 50 BDAA biogenic C[C@@H]1CSCCN1C(=O)CC(F)(F)F 172509091 XYWIUGUGGDYRDJ-ZCFIWIBFSA-N 227.251 1.903 0 50 BDAA CCN1CCC[C@H]1CNCc1ccco1 32496994 NJRQALNDVRORSR-NSHDSACASA-N 208.305 1.854 0 50 BDAA Cc1n[nH]c2ncc(NC(=O)C3CC3)cc12 126181710 HIBSYIDLMJVSLO-UHFFFAOYSA-N 216.244 1.615 0 50 BDAA C=CC(=O)N[C@@H](C)COCc1ccccc1 238384978 RMONAZWJWXYYMK-NSHDSACASA-N 219.284 1.894 0 50 BDAA N=C(N)NCCCCOc1ccccc1 82078908 BCJIIVIYWZNAKM-UHFFFAOYSA-N 207.277 1.329 0 50 BDAA FC(F)(F)[C@H]1CCCN1C1CCNCC1 85652823 CXYOVFJWORUYTD-SECBINFHSA-N 222.254 1.765 0 50 BDAA O=C(O)CC(=O)Cc1cccc(Cl)c1 198802562 QCXIZVGFIOFIHA-UHFFFAOYSA-N 212.632 1.926 0 50 BDAA CN(C)C(=O)c1cccc(-c2cccnc2)n1 426484443 LNIVCRPQCGHXSX-UHFFFAOYSA-N 227.267 1.845 0 50 BDAA CNc1ncc(CN(C)c2nccc(C)n2)cn1 95366150 ZGMBBVQQWXGLES-UHFFFAOYSA-N 244.302 1.253 0 50 BDAA Cc1nc([C@@H](C)NC(=O)c2c(C)noc2C)n[nH]1 343355534 OOGQHNHDVSZRSV-ZCFIWIBFSA-N 249.274 1.209 0 50 BDAA COCc1noc(CN[C@@H]2CCCSC2)n1 534586718 OGRUUGUQGLWWGU-MRVPVSSYSA-N 243.332 1.201 0 50 BDAA COc1ccc2nnc(CNC3CCCC3)n2n1 1875262320 MPHKSYRMFPUFOZ-UHFFFAOYSA-N 247.302 1.165 0 50 BDAA C[C@H]1CN(C(=O)[C@@H]2C[C@H]3C[C@H]3N2)c2ccccc21 1875263433 CGNHORXFHRENLZ-YGNMPJRFSA-N 242.322 1.887 0 50 BDAA CC[C@@H]1CNC[C@@H]1NCc1ccc(Cl)nc1 1875291312 VBVUSHDFPNTKOG-MNOVXSKESA-N 239.750 1.823 0 50 BDAA C=CC(=O)N[C@@H](C)Cn1nc(C)cc1C 1775952704 FTKVUWUGYNPEKE-VIFPVBQESA-N 207.277 1.191 0 50 BDAA C=CC(=O)N1CCOC2(CCSCC2)CC1 1776003555 XDQDNQXVXZPUSH-UHFFFAOYSA-N 241.356 1.687 0 50 BDAA C=CC(=O)N1C[C@@H](O)CC2(CCCC2)C1 1776004971 VDOPINRWWZYKQZ-JTQLQIEISA-N 209.289 1.326 0 50 BDAA O=C(COc1cccc2c1OCCO2)NC1CC1 185787639 MASMEZCELFGGNX-UHFFFAOYSA-N 249.266 1.115 0 50 BDAA C[C@H]1CC[C@@H](O)CN1C(=O)OC(C)(C)C 96029368 MHIXYMAYESKVIK-DTWKUNHWSA-N 215.293 1.767 0 50 BDAA in-vitro COCCCSCc1nc(C)no1 195571485 UKGAJUCPBVPGKJ-UHFFFAOYSA-N 202.279 1.648 0 50 BDAA CCc1oc(C(=O)N[C@@H]2CCCNC2)cc1C 195542728 JJGNFZOPRUBSKG-SNVBAGLBSA-N 236.315 1.632 0 50 BDAA CCC1(CNS(=O)(=O)c2conc2C)CC1 585115464 BINORGLXUIOXAD-UHFFFAOYSA-N 244.316 1.452 0 50 BDAA CC[C@@H]1C=CCN1C(=O)c1ccc(C)nc1O 1506416508 GULCZQOXJSNNCQ-SNVBAGLBSA-N 232.283 1.886 0 50 BDAA COC(=O)Cn1cc(C(=O)OC)c2ccccc21 555550 DRVGVABTKWIQMX-UHFFFAOYSA-N 247.250 1.601 0 50 BDAA O[C@@H]1COC[C@@H]1n1ccnc1-c1cccc(F)c1 1875243487 IXYSBNSCZPDERZ-NWDGAFQWSA-N 248.257 1.621 0 50 BDAA C[C@H]1[C@H](C)CCC[C@H]1NC(=S)NN 238850834 CWRNCGLPEHAFHA-GJMOJQLCSA-N 201.339 1.149 0 50 BDAA in-vitro Cc1onc(C(=O)O)c1CN1CCCCC1 13944972 OCTCTEVMLMPUQO-UHFFFAOYSA-N 224.260 1.667 0 50 BDAA in-vitro CCN(CC)Cc1c(C(=O)O)noc1C 13945809 OBEDWEOLGXSVRT-UHFFFAOYSA-N 212.249 1.523 0 50 BDAA in-vitro COc1ccc(OC)c(-c2n[nH]c(N)n2)c1 6230242 QVEYODBGCZUGTH-UHFFFAOYSA-N 220.232 1.071 0 50 BDAA in-vitro CC[C@@H](Oc1ccc(Cl)cc1)C(N)=O 6746581 ZZRRASFPCIORQZ-SECBINFHSA-N 213.664 1.983 0 50 BDAA Cc1nc(O)c2c(n1)C1(CCNCC1)CC2 1800414381 QDYALVIOZGOZMS-UHFFFAOYSA-N 219.288 1.058 0 50 BDAA O=C(O)[C@@H]1CC(=O)N(Cc2cccc(F)c2)C1 9246003 FSLHDGFWLYQYCX-SECBINFHSA-N 237.230 1.259 0 50 BDAA in-vitro COC(=O)CC(=O)OCc1ccccc1 409348 IAUZDBFOEWAQFE-UHFFFAOYSA-N 208.213 1.293 0 50 BDAA Cn1nc([C@H]2CCNC2)c2cccnc21 19686681 UBSDVSNPIBAIJF-QMMMGPOBSA-N 202.261 1.045 0 50 BDAA O=c1cc(Cl)oc(N2CCOCC2)c1 34121968 QGZKNCBYDQXMQU-UHFFFAOYSA-N 215.636 1.130 0 50 BDAA in-vitro CCOC(=O)[C@H](C)N1C(=O)C(=O)c2ccccc21 2751189 LRUPULYZEKQQTL-QMMMGPOBSA-N 247.250 1.168 0 50 BDAA CC[C@@H](NC(=O)c1cc[nH]c1C)c1ccnn1C 1857703755 YOJMXVQMFIFSFX-LLVKDONJSA-N 246.314 1.938 0 50 BDAA CC(=O)c1cnn(-c2ccccn2)c1C 141534 YIRYAUXPAJGLSK-UHFFFAOYSA-N 201.229 1.778 0 50 BDAA in-vitro Cc1cc(=O)oc2cc(NC(=O)CCN)ccc12 2517159 XVPHMSHALUIYLX-UHFFFAOYSA-N 246.266 1.389 0 50 BDAA in-vitro Brc1cccc(-c2nn[nH]n2)c1 6224789 UVKPUDRFBHSFJH-UHFFFAOYSA-N 225.049 1.629 0 50 BDAA in-vitro C=CC(=O)NCc1ccn(C2CCCC2)n1 848979109 CHKZTNIJFLWFKH-UHFFFAOYSA-N 219.288 1.800 0 50 BDAA C[C@H]1COC[C@@H](C)N1C(=O)CC1CCNCC1 237634614 CZRVWMGONRIJPT-PHIMTYICSA-N 240.347 1.012 0 50 BDAA CN(C)c1cc(NCCc2ccccn2)ncn1 65525677 KOPKWRWLBGWSSL-UHFFFAOYSA-N 243.314 1.592 0 50 BDAA CCN1C[C@H](O)[C@@H](Oc2cccc3c2CCC3)C1 71773788 JWDYFVZSQLGFFG-ZFWWWQNUSA-N 247.338 1.619 0 50 BDAA C[C@@H](NC(=O)CCc1cn[nH]c1)c1cccnc1 534592020 HLNPZVRCUGDTLL-SNVBAGLBSA-N 244.298 1.615 0 50 BDAA COc1cc(-c2c[nH]ccc2=N)c(=N)[nH]c1C 2100480682 PFGSKCCTQBFNRC-UHFFFAOYSA-N 230.271 1.286 0 50 BDAA COCc1nc(-c2cccc3c2OCC3)nn1C 2100547561 KRVNBVQTYLPTOQ-UHFFFAOYSA-N 245.282 1.563 0 50 BDAA Cc1ccc(C(N)=O)cc1C(=O)N[C@@H]1[C@@H](C)[C@H]1C 2325792773 LHAVIMZMBUOKTA-GDGBQDQQSA-N 246.310 1.478 0 50 BDAA CC(=O)Nc1ccc(OC(=O)N(C)C)cc1 152098 UAIMULSXTPBYPA-UHFFFAOYSA-N 222.244 1.705 0 50 BDAA O[C@H]1CCCN(Cc2ccc3c(c2)OCO3)C1 200509 AYJFLNCWHDQEIU-NSHDSACASA-N 235.283 1.372 0 50 BDAA O=C(Nn1cnnc1)c1cccc(Cl)c1 327207 QCMIZBOYZJEZFJ-UHFFFAOYSA-N 222.635 1.315 0 50 BDAA CC(=O)N[C@H]1CC[C@](C(=O)O)(c2ccccc2)C1 328200 BBNRPFXNYBFATO-GXTWGEPZSA-N 247.294 1.698 0 50 BDAA CCOc1ccccc1NS(=O)(=O)CC 370609 IIYBTSNLYBHSCR-UHFFFAOYSA-N 229.301 1.847 0 50 BDAA CC(C)NC(=O)c1nc(-c2cccs2)no1 1426827 DDVCMEHFIHYGEX-UHFFFAOYSA-N 237.284 1.936 0 50 BDAA COCCn1c([C@@H](C)O)nc2ccccc21 1829667 PXFKEENUHONSOL-SECBINFHSA-N 220.272 1.736 0 50 BDAA biogenic CCn1c(CNC(C)=O)nc2ccccc21 1927041 LVAAWTWXWQECNE-UHFFFAOYSA-N 217.272 1.692 0 50 BDAA Cc1cc(OCCCNCCO)ccc1Cl 2380022 HNNFWQSDKYBIHL-UHFFFAOYSA-N 243.734 1.999 0 50 BDAA CCOC(=O)C(=O)c1ccccc1OC 2570799 IDJWRUFXYLPZLC-UHFFFAOYSA-N 208.213 1.441 0 50 BDAA CCOc1ccc(C[C@@H]2CCC(=O)NC2=O)cc1 2986326 ABJZEFJLHIKWDI-NSHDSACASA-N 247.294 1.681 0 50 BDAA C[C@@H]1CC(=O)CC2=C(C(=O)OC2)[C@H]2C[C@H]21 101141451 FMKCNNYREKKAMN-UASFKTIASA-N 206.241 1.475 0 50 BDAA Nc1ccc(I)c(F)n1 21999170 BCOJWGIXSPPNSA-UHFFFAOYSA-N 238.003 1.408 0 50 BDAA C[Si](CCO)(c1ccccc1)c1ccccc1 170156006 RYVPOJDQPLVTLT-UHFFFAOYSA-N 242.394 1.872 0 50 BDAA CC(C)(C)OC(=O)N[C@@H](C(=O)O)C1(C)CC1 118762780 YIVOXOHBBPCXTC-ZETCQYMHSA-N 229.276 1.764 0 50 BDAA CCc1nc(C)c(C(=O)N[C@H]2CCOC2)o1 65431330 LEAUXYVWWWBVNC-QMMMGPOBSA-N 224.260 1.064 0 50 BDAA O=C([C@H]1CCCO1)N1C[C@H]2CCCC[C@H]2C1 170207531 GOICFILHBGHJEN-GRYCIOLGSA-N 223.316 1.814 0 50 BDAA C[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1N 35571221 DUBXUUPBIKNFEA-JGVFFNPUSA-N 200.282 1.201 0 50 BDAA Cc1cc(CO)c(Br)cn1 306649102 GAEHQTBGBQKJLC-UHFFFAOYSA-N 202.051 1.645 0 50 BDAA Cc1coc(C)c1C(=O)NC1(C(=N)O)CC1 331480558 LNGDJADYNKJMSX-UHFFFAOYSA-N 222.244 1.694 0 50 BDAA CCc1nc(C)cc(N2CC[C@@H](C(=O)O)C2)n1 261543684 DFTKOKGMFRRPQP-SECBINFHSA-N 235.287 1.258 0 50 BDAA C/C=C/CN1CCn2nc(CCC(=O)O)cc2C1 72172672 HUJRUKVJCSXJEY-NSCUHMNNSA-N 249.314 1.292 0 50 BDAA Cc1cnc(=O)n(C[C@@H]2CCCC2(F)F)c1 335298699 JRNRQRZBFGZUQG-VIFPVBQESA-N 228.242 1.987 0 50 BDAA CC(C)C(=O)N1CC(=O)N(C)[C@@H]1c1ccccc1 335383228 DCUIVXGDUIHNQU-ZDUSSCGKSA-N 246.310 1.642 0 50 BDAA CON(C)C(=O)c1ccc(Cl)cc1O 70154160 JKGGNALVUODGML-UHFFFAOYSA-N 215.636 1.679 0 50 BDAA CCOC(=O)C(=O)c1ccc(F)cc1F 42898715 LIXARZQLEXRGQM-UHFFFAOYSA-N 214.167 1.711 0 50 BDAA CCOC(=O)c1ncn2c(Cl)cncc12 89195584 FJDWATOOVGSVIB-UHFFFAOYSA-N 225.635 1.559 0 50 BDAA Cn1cnc2c(Cl)nc3sc(N)nc3c21 149813582 CSIXOOPNDAAYBM-UHFFFAOYSA-N 239.691 1.814 0 50 BDAA CNS(=O)(=O)c1c(C)cccc1F 238310929 HOWUIAGRGYKVMD-UHFFFAOYSA-N 203.238 1.042 0 50 BDAA COC(=O)c1ccnc(C(F)(F)F)c1N 238410984 NGIWWNMZYOQEMD-UHFFFAOYSA-N 220.150 1.469 0 50 BDAA O=C(C[C@@H]1Nc2ccccc2NC1=O)NC1CC1 95117693 CRVPKVPBTLUEID-NSHDSACASA-N 245.282 1.088 0 50 BDAA COCCN1C[C@H](Cc2ccc(C)nc2)CC1=O 244882486 XSTVUNVTGICCHJ-CYBMUJFWSA-N 248.326 1.427 0 50 BDAA NC(=O)c1ccc(Cl)nc1Br 263622785 AXASYLXTGCLMHI-UHFFFAOYSA-N 235.468 1.596 0 50 BDAA C/C=C(\C)CNC[C@@H]1CCN(CCOC)C1 952868051 ASBFPNYXOQAOQI-VFJIKVCNSA-N 226.364 1.511 0 50 BDAA C[C@@H](/C=C/C(=O)O)NC(=O)CCc1ccccc1 1775994354 AWEWJDXPNSTZKN-HUYFXPKMSA-N 247.294 1.765 0 50 BDAA C=CC(=O)NC[C@@]1(O)CCc2cc(F)ccc21 1776003332 JQIADXCBRBOMCA-ZDUSSCGKSA-N 235.258 1.262 0 50 BDAA OC[C@@H]1Cc2cccc(Br)c2O1 95093098 KDCRSIHHGGSDPJ-ZETCQYMHSA-N 229.073 1.745 0 50 BDAA in-vitro c1cnc2ncnc(N[C@@H]3CCOC3)c2c1 188886951 MYXBMWQJWXCUBY-MRVPVSSYSA-N 216.244 1.226 0 50 BDAA Cc1ncc(CN(C)C[C@H]2CCCO2)n1C 667495985 DSZQGBJXUHEIDN-GFCCVEGCSA-N 223.320 1.339 0 50 BDAA C=CC(=O)NC[C@]1(C)CCO[C@H]1C1CC1 1336677384 XVJNCEANFVHVEO-RYUDHWBXSA-N 209.289 1.494 0 50 BDAA COc1ccccc1NC(=O)CC(C)=O 296041 KYYRTDXOHQYZPO-UHFFFAOYSA-N 207.229 1.613 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CC[C@@H](O)[C@H](F)CC1 110916261 DWZSZZQBLOQTIU-RKDXNWHRSA-N 233.283 1.716 0 50 BDAA in-vitro C[C@H]1C[C@@H](NC[C@@]2(O)CCOC2)CC[C@H]1C 230239947 AQDIBQCAKONPGF-VOAKCMCISA-N 227.348 1.552 0 50 BDAA CCOC(=O)c1nc2ccccc2c(=O)[nH]1 12411205 BMCAWNQKVVTNFP-UHFFFAOYSA-N 218.212 1.100 0 50 BDAA in-vitro Cc1ccccc1C(=O)N1CCC(=O)CC1 19507375 OXHVRXMYJFCTGL-UHFFFAOYSA-N 217.268 1.800 0 50 BDAA in-vitro C[C@@H]1N(O)C(C)(C)C(c2ccco2)=[N+]1[O-] 5091838 OMBNLARJESJZCA-ZETCQYMHSA-N 210.233 1.408 0 50 BDAA OCCCc1nnc2n1-c1ccc(F)cc1CC2 1772807874 UZWKNKICEWHZEZ-UHFFFAOYSA-N 247.273 1.430 0 50 BDAA CCN(CC)C(=O)c1cccc(CO)c1 5846000 FRZJZRVZZNTMAW-UHFFFAOYSA-N 207.273 1.661 0 50 BDAA CC(C)=CCN1CC[C@H]2[C@@H]1CC(=O)N2C1CC1 1857703296 PQILBLBOFBREHY-STQMWFEESA-N 234.343 1.790 0 50 BDAA C[C@H]1CC2(CCC2)CN1C(=O)c1cnn(C)c1 225460062 YKQVZZGTVXQLBO-JTQLQIEISA-N 233.315 1.825 0 50 BDAA O=C(O)c1cccc(-c2cncnc2)c1 2563824 URQRFVRGUHUTMI-UHFFFAOYSA-N 200.197 1.842 0 50 BDAA in-vitro C[C@H]1CC[C@@H]2CN=C(NCC(C)(C)F)N2C1 2325801638 QLPIBLIWZSFBAS-VHSXEESVSA-N 227.327 1.794 0 50 BDAA COc1ccccc1C(=O)N[C@H]1C[C@H](C(=O)O)C1 659244087 ASXIWCHELRRZEU-KYZUINATSA-N 249.266 1.288 0 50 BDAA Nc1cc(C(=O)NCC[C@@H]2CC=CCC2)[nH]n1 706923190 HAEFWVWIFNORST-SECBINFHSA-N 234.303 1.468 0 50 BDAA Cc1cc(C(F)(F)F)n2nc(C(N)=O)cc2n1 33029 UNNDRRSVQJGTGO-UHFFFAOYSA-N 244.176 1.155 0 50 BDAA COCc1nc(-c2ccc(CO)cc2)nn1C 2100554691 ACNYESBJUBLYHN-UHFFFAOYSA-N 233.271 1.121 0 50 BDAA c1ccc(C2CC2)c(OCC2=NCCN2)c1 1160 YAORIDZYZDUZCM-UHFFFAOYSA-N 216.284 1.945 0 50 BDAA in-man Cc1nn(C)c(C)c1I 158806 RUOGLHMRBURIEQ-UHFFFAOYSA-N 236.056 1.642 0 50 BDAA in-vitro C1CCN(C[C@@H]2COC3(CCCC3)O2)C1 185903 HMMOFZMGSCGOHZ-LLVKDONJSA-N 211.305 1.768 0 50 BDAA COC(=O)COc1ccc(C(=O)OC)cc1 460232 KNKLWCHCJYAQKD-UHFFFAOYSA-N 224.212 1.025 0 50 BDAA Cc1ccc(-c2cc(C)nc3nc(N)nn23)cc1 1053176 WIHJYQCYPHRVMR-UHFFFAOYSA-N 239.282 1.990 0 50 BDAA CCOC(=O)C1(c2ccccc2)CCNCC1 1608615 QKHMFBKXTNQCTM-UHFFFAOYSA-N 233.311 1.871 0 50 BDAA endogenous,in-man Cc1cc(=O)oc2cc(OCCO)ccc12 2070656 MECBRMAYAIRLRB-UHFFFAOYSA-N 220.224 1.473 0 50 BDAA biogenic c1cc(C2=NCCO2)ccc1C1=NCCO1 2512225 ZDNUPMSZKVCETJ-UHFFFAOYSA-N 216.240 1.240 0 50 BDAA COCCNC(=O)N1CCc2ccccc2C1 9875653 XIGAGTPYXKLJLU-UHFFFAOYSA-N 234.299 1.401 0 50 BDAA C/C=C(\C)CN1CCN(c2ncccn2)CC1 23282093 DKVHNYXKHGSODA-KGVSQERTSA-N 232.331 1.565 0 50 BDAA COC1(C)CN(c2nc(C)nc(C)c2F)C1 346256274 FLYDIZIIMSDVTJ-UHFFFAOYSA-N 225.267 1.458 0 50 BDAA O=C(O)C[C@@H]1CSc2ccccc2NC1=O 20031539 VCSCQLDBPVHQPW-SSDOTTSWSA-N 237.280 1.822 0 50 BDAA Clc1ncc(CN2CCCNCC2)s1 22456909 RQLRTIJRLVNHQH-UHFFFAOYSA-N 231.752 1.592 0 50 BDAA COC[C@@H](C)NCCNc1cc(C)ccn1 65493092 XTPUHUOZEAHESK-LLVKDONJSA-N 223.320 1.426 0 50 BDAA CC(C)c1ccc([C@@H]2NC(=S)N=C(N)N2)cc1 34926958 FSMMSEOGNZUBRM-JTQLQIEISA-N 248.355 1.601 0 50 BDAA O=C(O)C1(C(=O)N[C@H]2C=CCCC2)CC1 154983800 MJRNTWUXOJMDBE-QMMMGPOBSA-N 209.245 1.076 0 50 BDAA O=C(N[C@@H]1CC12CC2)[C@@H]1CC12CCNCC2 335029823 OIFLJVKIYQJUTH-VHSXEESVSA-N 220.316 1.045 0 50 BDAA Cc1csc(NC(=O)NN2CCCCC2)n1 240412905 FORDXTGBZBYOKD-UHFFFAOYSA-N 240.332 1.974 0 50 BDAA CC(=O)O[C@@H]1OC(=O)C[C@@H]2CC[C@@H](C)[C@@H]21 71786581 SRCCTASIBNBMPD-JGWOGQQGSA-N 212.245 1.485 0 50 BDAA C/C=C(\C)C(=O)N1CCC[C@H]([C@H](C)N)C1 381438878 YSCOJTNVPYCWEG-HSHPDBBSSA-N 210.321 1.538 0 50 BDAA O=C(CN1CCCC1)NCc1ccc(F)cc1 40460331 HTMIULHVHKSFCF-UHFFFAOYSA-N 236.290 1.538 0 50 BDAA COC(=O)c1ccc(-c2nc[nH]n2)cc1 40457286 HBBMQBJFBRVVTI-UHFFFAOYSA-N 203.201 1.258 0 50 BDAA Cc1nc(-c2nc(-c3cnccn3)no2)cs1 225462421 IAFQXLQVFRODEG-UHFFFAOYSA-N 245.267 1.959 0 50 BDAA C[C@@H](Cc1cccs1)Nc1nnc(CN)o1 235120564 RHQSZPFOQASXEI-ZETCQYMHSA-N 238.316 1.633 0 50 BDAA c1ccc(CN(C2COC2)C2COC2)cc1 96024429 BOVILBGWKFWUBE-UHFFFAOYSA-N 219.284 1.286 0 50 BDAA CC[C@](C)(CC(=O)O)NC(=O)[C@H]1C[C@H]1C1CC1 299743050 JQCXNEOCUUUZRG-OUJBWJOFSA-N 239.315 1.792 0 50 BDAA Fc1cnccc1OCC1CCNCC1 215060336 YZFZBQYMZNUXIO-UHFFFAOYSA-N 210.252 1.599 0 50 BDAA c1csc(CN2CCC[C@H](c3nc[nH]n3)C2)n1 370873000 NANZJIRMEXJUPX-VIFPVBQESA-N 249.343 1.641 0 50 BDAA Cc1ccc(OC2CN(C[C@@H](O)C3CC3)C2)cc1 670452433 AGGWQVITDIMILH-OAHLLOKOSA-N 247.338 1.829 0 50 BDAA C=CC(=O)N1CCO[C@](C)(C(F)F)C1 698781739 PFLOBZZTQJSGAK-VIFPVBQESA-N 205.204 1.055 0 50 BDAA C=CC(=O)NCCCN(C)c1ccc(F)cc1 1875366008 QUVVCROFOBSBOY-UHFFFAOYSA-N 236.290 1.954 0 50 BDAA CCN1[C@@H](C)CN(c2ncc(F)cn2)C[C@H]1C 874435508 VTCLIPMGVKYBBE-AOOOYVTPSA-N 238.310 1.535 0 50 BDAA C[C@H]1CC(=O)NN1Cc1noc2c1CCCCC2 1875282532 IOGYLRKFMSMSSG-VIFPVBQESA-N 249.314 1.569 0 50 BDAA CNC(=O)C(C)(C)CN[C@H]1CC[C@@H]2CCC[C@@H]21 1775984856 ZTBHNXRLPUUJBH-SRVKXCTJSA-N 238.375 1.927 0 50 BDAA COC(=O)c1ncc(Br)cc1F 47202538 UWDDDYSSTSVUJK-UHFFFAOYSA-N 234.024 1.770 0 50 BDAA in-vitro CCn1ccnc1CN1CCN2CCC[C@H]2C1 247565266 GNALHFPBKHYHJS-LBPRGKRZSA-N 234.347 1.183 0 50 BDAA CC(C)[C@H]1CN(c2ccncc2)C[C@@H]1C(=O)O 1565505968 ATSRFZQZTUBDFW-NEPJUHHUSA-N 234.299 1.875 0 50 BDAA CCN(c1cccc(O)c1)S(=O)(=O)N(C)C 170089510 RSIMZLQWMLGITM-UHFFFAOYSA-N 244.316 1.025 0 50 BDAA Cc1n[nH]c(=NC[C@H]2CCO[C@@H](C(C)C)C2)o1 578834902 HWSZOQUTFWMFJV-WDEREUQCSA-N 239.319 1.663 0 50 BDAA C=CC(=O)N1CCCN(C(=O)c2ccco2)CC1 888102111 BNQQQBUQMGDTDF-UHFFFAOYSA-N 248.282 1.140 0 50 BDAA COCC1(NC(=O)[C@@H]2CC[C@H](N)C2)CCCC1 659335860 KKHCRBQJKHNLEV-MNOVXSKESA-N 240.347 1.189 0 50 BDAA CC[C@]12C[C@H]1CN(c1nc(N)nc3[nH]cnc13)C2 1800414391 QNOIMMUILXOMNV-JVXZTZIISA-N 244.302 1.171 0 50 BDAA COc1ccc2c(c1)[C@@H](C(=O)O)CC(=O)N2 19088980 CSXKQOMETSMOEJ-QMMMGPOBSA-N 221.212 1.206 0 50 BDAA in-vitro O=C(NO[C@@H]1CCOC1)[C@@H]1C=CCCC1 1875259633 WVBGQPZYJRBRCJ-NXEZZACHSA-N 211.261 1.179 0 50 BDAA COCCNC(=O)c1c[nH]c2ccccc12 35134574 SNCVJEHPGOYKPO-UHFFFAOYSA-N 218.256 1.544 0 50 BDAA COC(=O)C1CCN(C(=O)c2ccco2)CC1 31646 SYYGDYYUUNTBOM-UHFFFAOYSA-N 237.255 1.305 0 50 BDAA CC1=NN(CCC(C)C)C(=O)[C@H]1CC(=O)O 100643891 OLDHSYDEJBUYPX-VIFPVBQESA-N 226.276 1.342 0 50 BDAA in-vitro O=c1[nH]nnc2sc3c(c12)CCCC3 8763102 GTRWBCRNNYLZNQ-UHFFFAOYSA-N 207.258 1.258 0 50 BDAA in-vitro O=C(O)CCCC(=O)OCc1ccccc1 14649256 WRSDJJXJDSEUSQ-UHFFFAOYSA-N 222.240 1.985 0 50 BDAA in-vitro CN(C)C(=O)N1CC[C@H](N(C)C)CC12CC2 1875289273 CTLKANPWOFIRKI-JTQLQIEISA-N 225.336 1.227 0 50 BDAA C=CC(=O)N[C@H]1CCOc2c(OC)cccc21 848979069 LADZYNCKKKPIQG-JTQLQIEISA-N 233.267 1.821 0 50 BDAA Cc1n[nH]c([C@@H]2CN([C@@H]3C=CCCC3)CCO2)n1 229299659 OLDZWAANBSMWOI-NEPJUHHUSA-N 248.330 1.595 0 50 BDAA C[C@@](O)(CNc1ncc(Cl)cn1)C1CC1 308998483 QOFDKVKOALVMCM-SNVBAGLBSA-N 227.695 1.703 0 50 BDAA C[C@@H]1CN(C(=O)C2CC=CC2)C[C@@]1(C)C(=O)O 335508368 FJOOZIKXDXOMFG-NOZJJQNGSA-N 237.299 1.522 0 50 BDAA OC[C@@H]1c2ccccc2CCN1[C@H]1CCOC1 685939741 JXIGOEAJPYWIOG-GXTWGEPZSA-N 233.311 1.367 0 50 BDAA Oc1nncn1-c1cc(F)c(F)c(F)c1 1775955920 WLEFUDVCBWWZCC-UHFFFAOYSA-N 215.134 1.390 0 50 BDAA CCc1nnc2n1CCC[C@@H]2C(=O)N1CCCC1 2325810984 VICNNMNGPCACTQ-JTQLQIEISA-N 248.330 1.340 0 50 BDAA N[C@H](CNC(=O)c1cc2ccccc2o1)C1CC1 113493248 JQJLSEKIDRWRSD-LLVKDONJSA-N 244.294 1.900 0 50 BDAA CC[C@H](C)NCc1ccc(C(=O)NC)o1 186799 WQPHBGZERRNIRG-QMMMGPOBSA-N 210.277 1.527 0 50 BDAA CC(C)OCCCNC1CCN(C)CC1 2545025 VFERUZKEIMQACS-UHFFFAOYSA-N 214.353 1.485 0 50 BDAA Cc1ccc(N2C(=O)C=C(Cl)C2=O)cc1 3129965 ATFKQNGAIVNOBS-UHFFFAOYSA-N 221.643 1.991 0 50 BDAA CNC(=O)c1nc(-c2ccc(F)cc2)no1 6742820 DBDSYKWTFDQVCZ-UHFFFAOYSA-N 221.191 1.235 0 50 BDAA CN(c1ccccc1)c1nccc(=O)[nH]1 8691832 DZLRLEPQYCKYDI-UHFFFAOYSA-N 201.229 1.538 0 50 BDAA Cc1cc(F)cc(C(=O)N[C@@H](C)CC(=O)O)c1 135180322 VSQWEWYNDHPCBP-QMMMGPOBSA-N 239.246 1.727 0 50 BDAA COc1ccc([C@H]2NC(=O)C2(C)C)cc1OC 310424208 LQUOCAQVMRRALT-LLVKDONJSA-N 235.283 1.901 0 50 BDAA C[C@H]1CCCN(CCNC(=O)[C@H]2CCCO2)C1 248765662 OFDHKJCTKNUNHD-NWDGAFQWSA-N 240.347 1.014 0 50 BDAA CCN[C@H](C)C[C@H](C(=O)O)C(F)(F)F 25720950 XDLUGTVCMGNDMV-PHDIDXHHSA-N 213.199 1.638 0 50 BDAA Cc1ccc(Cc2nc3c([nH]2)CCCNC3=O)o1 65375048 WGTPXRNPEFAGAR-UHFFFAOYSA-N 245.282 1.578 0 50 BDAA Cn1ccc(CN[C@H]2CCCC[C@@H]2CN)n1 124703028 DWWJRXIYRTUOAW-PWSUYJOCSA-N 222.336 1.027 0 50 BDAA COC(=O)c1cc(OC)c2[nH]ncc2c1 238386315 ACIYVZMILPWSNG-UHFFFAOYSA-N 206.201 1.358 0 50 BDAA CC(C)Cc1nsc(N(C)CCC(=O)O)n1 263408529 LLDNZXRSLZSTKS-UHFFFAOYSA-N 243.332 1.648 0 50 BDAA CC(=O)c1c([Si](C)(C)C)nn(C)c1C 196074935 AMEFJQJRKNWMFP-UHFFFAOYSA-N 210.353 1.476 0 50 BDAA O=C(NC1CCSCC1)c1cc(F)c[nH]1 293507169 UUVRTLPNVXWSEB-UHFFFAOYSA-N 228.292 1.779 0 50 BDAA O=C(O)Cc1ccc(F)c(C(F)(F)F)n1 238691468 PALCKFSBAHBWBW-UHFFFAOYSA-N 223.125 1.867 0 50 BDAA CN(C)[C@H]1CCCN(Cc2ccnn2C)CC1 336541466 JBXJXANPMZAIIU-LBPRGKRZSA-N 236.363 1.336 0 50 BDAA C=CC(=O)N[C@@H]1CCCc2c1ccc(=O)n2C 863971344 PNKUCPVJCIUQFM-SNVBAGLBSA-N 232.283 1.065 0 50 BDAA NS(=O)(=O)c1cc(F)c(Cl)c(Cl)c1 263622804 BAGMWNCKVOWFAY-UHFFFAOYSA-N 244.074 1.780 0 50 BDAA Cc1n[nH]cc1CN(C)Cc1[nH]cnc1C 823701056 ACCAHMYXQIOWNX-UHFFFAOYSA-N 219.292 1.382 0 50 BDAA CCCc1onc(-c2nccn2C)c1C(=O)O 675057815 PXCBSPHCPQZNGG-UHFFFAOYSA-N 235.243 1.726 0 50 BDAA Cc1cc(=O)[nH]c(Nc2nc3ccccc3o2)n1 17747472 BADDFHACWSMNTE-UHFFFAOYSA-N 242.238 1.963 0 50 BDAA COC(=O)Cc1c(Cl)ncnc1Cl 72482151 ORHWGOUAAWDYFP-UHFFFAOYSA-N 221.043 1.499 0 50 BDAA in-vitro [O-][n+]1cc(Br)ccc1Cl 44583837 ZNOXDBXBFJQERJ-UHFFFAOYSA-N 208.442 1.736 0 50 BDAA in-vitro CCNC(=O)c1ccnc(Br)c1 38536914 GCWDXUNXHMTGQF-UHFFFAOYSA-N 229.077 1.594 0 50 BDAA in-vitro O=C1Nc2ccccc2C2(CCNCC2)O1 39381801 NHUBGKMFTPUSRP-UHFFFAOYSA-N 218.256 1.827 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CC[C@@](C)(O)C1 82046717 FXYJNVGRFDRSKS-SNVBAGLBSA-N 201.266 1.378 0 50 BDAA in-vitro O=C(O)c1ccc(OC(F)(F)F)nc1 91302177 NNYMJNIRFKFWIW-UHFFFAOYSA-N 207.107 1.678 0 50 BDAA in-vitro C=CC(=O)N[C@@H]1CCO[C@H](C(C)(C)C)C1 721884415 BRQODBMGIUXGMW-ZJUUUORDSA-N 211.305 1.882 0 50 BDAA COc1cc(OC)c2[nH]c(C)cc(=O)c2c1 8700579 HSWLTMTZQPZCEO-UHFFFAOYSA-N 219.240 1.854 0 50 BDAA in-vitro N[C@H](CO)c1ccc(Br)cc1 12404600 KTNHFPRYCCCOQV-MRVPVSSYSA-N 216.078 1.441 0 50 BDAA in-vitro C[C@@H]1OCC[C@H]1Nc1ccnc(N(C)C)n1 134572783 WJKNANZWNYKANT-DTWKUNHWSA-N 222.292 1.132 0 50 BDAA Cc1cccc(CN[C@H]2CC=CC[C@@H]2C(N)=O)n1 1616101633 GVOPOIDKSRKEDN-STQMWFEESA-N 245.326 1.300 0 50 BDAA COC(=O)C[C@@H](C)NCc1ccccc1 35747603 BNNDKMWWUARZGQ-SNVBAGLBSA-N 207.273 1.728 0 50 BDAA in-vitro O=C(O)C1CCN(C(=O)c2ccccc2)CC1 128620 ZTGMNCCDDKBPML-UHFFFAOYSA-N 233.267 1.623 0 50 BDAA in-vitro CC1(C)[C@H]2CC[C@@]13CS(=O)(=O)[N@]1O[C@@]13C2 1857522660 GBBJBUGPGFNISJ-IANFPDNMSA-N 229.301 1.100 0 50 BDAA Nc1cc2nc3cc(N)c(N)cc3nc2cc1N 114682177 RHMUOJFWSURTRJ-UHFFFAOYSA-N 240.270 1.112 0 50 BDAA O=C(NCCC1CCOCC1)c1ccncc1 170212471 FBRHATNCGSAOHW-UHFFFAOYSA-N 234.299 1.628 0 50 BDAA Cn1ccnc1CN(C(=O)c1ccoc1)C1CC1 47237868 NJGOSMNOJATQNB-UHFFFAOYSA-N 245.282 1.818 0 50 BDAA C[C@H](NC[C@H]1CCCN1C)[C@H]1CCCOC1 309573764 OICZKMBJCFDHAR-RWMBFGLXSA-N 226.364 1.485 0 50 BDAA COCc1ccc(CN2CC(=O)N[C@H](C)C2)cc1 449519242 BMJPFQCJFFAYLM-LLVKDONJSA-N 248.326 1.153 0 50 BDAA Cc1cc(C)n(-c2nc3ccccc3[nH]c2=O)n1 8584588 FYRXDCPWUYWHTF-UHFFFAOYSA-N 240.266 1.726 0 50 BDAA Cc1[nH]c2ccccc2c1CCNC(N)=O 33584 LQYGMXMCMKIKGP-UHFFFAOYSA-N 217.272 1.687 0 50 BDAA biogenic,in-vitro CC(=O)Nc1ccc(C(=O)NC(C)C)cc1 60676 AGOBSEMYQBQCAL-UHFFFAOYSA-N 220.272 1.783 0 50 BDAA O[C@H]1CSCc2nc3ccccc3n2C1 99323 OFGGNXUYOOTKGC-MRVPVSSYSA-N 220.297 1.644 0 50 BDAA O=c1ccc(Cl)nn1-c1ccccc1 272754 GQMSKWMZVCPIRM-UHFFFAOYSA-N 206.632 1.886 0 50 BDAA CCN1CCC(NC2CCC(O)CC2)CC1 757688 QGQWCUYDXACTDI-UHFFFAOYSA-N 226.364 1.364 0 50 BDAA COC(=O)Cc1cc(OC)c(OC)c(OC)c1 2566121 IGXAJUPIDFDTTR-UHFFFAOYSA-N 240.255 1.428 0 50 BDAA COc1ccc(-c2noc(CNC(C)=O)n2)cc1 6660573 BVIRDQLXNCGPSQ-UHFFFAOYSA-N 247.254 1.381 0 50 BDAA biogenic Cn1cc(Oc2ncncc2Cl)cn1 225712801 JGBBXYYBQPDVEM-UHFFFAOYSA-N 210.624 1.656 0 50 BDAA COc1cc(C)nc(Oc2ccc(O)nn2)n1 8579709 LXQIJWZAJIBDQZ-UHFFFAOYSA-N 234.215 1.082 0 50 BDAA OCCOCCNCC1CCCCC1 10436496 ZRBFSJZCDPJSTC-UHFFFAOYSA-N 201.310 1.165 0 50 BDAA Cc1cc(C)n(-c2ccc3nnc(S)n3n2)n1 22779538 DZNOFTCHHLFURA-UHFFFAOYSA-N 246.299 1.216 0 50 BDAA O=C(O)c1ccnc(N2CCCCC2=O)c1 213539666 JSUXZLMMRLOEBJ-UHFFFAOYSA-N 220.228 1.297 0 50 BDAA CC1(C)O[C@@H]2C(Br)=C[C@H]3O[C@H]3[C@@H]2O1 25721814 IJFOOAYHPAECGI-WCTZXXKLSA-N 247.088 1.566 0 50 BDAA CN(CCC[C@H]1CCCO1)Cc1ncc[nH]1 65509314 IRZDNYWRVYPMIA-NSHDSACASA-N 223.320 1.801 0 50 BDAA CC1(C)[C@H](C(=O)O)[C@H]1C(=O)Nc1ccccc1O 34926296 DXAGQZHCBYSYJF-UWVGGRQHSA-N 249.266 1.688 0 50 BDAA CC(C)C(=O)N(C)CC[C@@H](N)C(C)C 122681043 SBXDPJKYBSPBHQ-SNVBAGLBSA-N 200.326 1.474 0 50 BDAA NC(=O)CCc1ccc(Br)cc1 39198875 MSYVIHNLCVUBFM-UHFFFAOYSA-N 228.089 1.867 0 50 BDAA in-vitro C[C@H](N[C@H]1CCC(=O)N[C@@H]1C1CC1)C1CCC1 366922530 ALSLVESTCYOZHM-DUFXMDAXSA-N 236.359 1.822 0 50 BDAA CCn1nc(CN[C@@H]2CCOC2)c2ccccc21 131429141 JTSPVATYELRHQG-LLVKDONJSA-N 245.326 1.935 0 50 BDAA Cn1nncc1CN1CC(C)(C)[C@H]2CCC[C@H]21 334233210 NZGKBZITHKUYCC-NWDGAFQWSA-N 234.347 1.826 0 50 BDAA O=C(C1CC2(CCC2)C1)N1CC2(CCOC2)C1 335547214 JMIWUIXTEUKPBG-UHFFFAOYSA-N 235.327 1.816 0 50 BDAA CCOC(=O)CCc1ccc2c(n1)NCCC2 95483614 IFVFWRBRBWRJFJ-UHFFFAOYSA-N 234.299 1.935 0 50 BDAA Cc1ccc(-c2noc([C@H]3CCCO3)n2)nn1 91848801 PDYXUMLTWXWJJS-SECBINFHSA-N 232.243 1.687 0 50 BDAA O[C@@]12C[C@H]3C[C@@H](C1)[C@@H](N1CCOCC1)[C@H](C3)C2 239038393 DBZPWMVGCMRXDI-NNVHFGSQSA-N 237.343 1.258 0 50 BDAA COc1ccc(-c2c(C)nc(O)nc2O)cn1 534672956 HEAPHFFRZIFWPV-UHFFFAOYSA-N 233.227 1.267 0 50 BDAA COC(=O)c1cc2c(O)c(F)ccc2[nH]1 261035304 BPPCQHCZCJTMLX-UHFFFAOYSA-N 209.176 1.799 0 50 BDAA C[C@@H]1Nc2ccnn2[C@@H](C)[C@@H]1CCC(=O)O 584879993 CBMOPDGKSHYFHW-XHNCKOQMSA-N 223.276 1.739 0 50 BDAA O=C(N[C@@H]1CCCOC1)C1CC2(CSC2)C1 865196144 ZNPSHNBMWZCTGP-SNVBAGLBSA-N 241.356 1.425 0 50 BDAA CCOC(=O)C=C1CN(C(=O)OC(C)(C)C)C1 66308958 WYWJZDFQQJTRDD-UHFFFAOYSA-N 241.287 1.727 0 50 BDAA in-vitro CO[C@@H](C)C(=O)c1nc(C(=O)O)cs1 757121319 ABDXICKYJKOQJC-BYPYZUCNSA-N 215.230 1.059 0 50 BDAA Cc1nc(C)c(CN2C(=O)CCNC2=O)s1 1875278932 YGHMHWVWIIIMQR-UHFFFAOYSA-N 239.300 1.202 0 50 BDAA COC(=O)c1ccc(F)c2c1CCNC2 1772716170 UZERRIMPRBLXEA-UHFFFAOYSA-N 209.220 1.258 0 50 BDAA Clc1csc(N2CCOCC2)n1 59268734 MTZAHLFTBUJSIJ-UHFFFAOYSA-N 204.682 1.633 0 50 BDAA in-vitro c1cc(CN2C[C@H]3CCN[C@H]3C2)c2[nH]ccc2c1 1565505539 BUENYIUJELEMQS-OCCSQVGLSA-N 241.338 1.962 0 50 BDAA C[C@H]1CCN(c2ncccc2F)[C@H]1CO 276106962 ZFLLKEIIFIWHMI-WPRPVWTQSA-N 210.252 1.428 0 50 BDAA C[C@H]1OCCC[C@H]1C(=O)Nc1cncc(F)c1 281516510 WVYKTVJHGOKTQI-LDYMZIIASA-N 238.262 1.974 0 50 BDAA CCC(=O)NC[C@H](NC(=O)CC)c1ccccc1 225440875 GOFDHHMASOFCSU-LBPRGKRZSA-N 248.326 1.780 0 50 BDAA C[C@@H]1CC(C)(C)C[C@@H]1NC[C@]1(O)CCOC1 193144393 QFKBIWBIFCGIRN-NTZNESFSSA-N 227.348 1.552 0 50 BDAA COC(=O)CCC(=O)c1ccc(OC)cc1 1758793 VMGCRNNKDBFNLI-UHFFFAOYSA-N 222.240 1.831 0 50 BDAA in-vitro CN(C)c1cc(C(=O)O)c2ccccc2n1 6125856 NGJFDFAIRAKMPJ-UHFFFAOYSA-N 216.240 1.999 0 50 BDAA in-vitro Cc1nc([C@H](C)N2CCC[C@](C)(F)C2)n[nH]1 334646797 NNQIAKBQXGBZIH-KWQFWETISA-N 226.299 1.998 0 50 BDAA CNCc1cccc(NC(=O)[C@@](C)(O)C2CC2)c1 1857528793 ZIEBQEHROBLRIP-AWEZNQCLSA-N 248.326 1.506 0 50 BDAA O=c1c2[nH]ccc2ncn1CCC[C@H]1CCOC1 1857712446 ZFMMZEHBIDBPQC-JTQLQIEISA-N 247.298 1.541 0 50 BDAA CC1(C)CCc2nnc([C@H]3COCCO3)n2C1 1616038113 IFAHHRQSDQCPKV-SECBINFHSA-N 237.303 1.338 0 50 BDAA O=C(O)[C@@H]1CCCN1C(=O)C1CCCC1 20285016 AJEBWVIODHBWMC-VIFPVBQESA-N 211.261 1.252 0 50 BDAA in-vitro CCOC(=O)c1ncoc1C1CCNCC1 258105722 YHFCJSUHNSTEND-UHFFFAOYSA-N 224.260 1.318 0 50 BDAA Cc1c(Br)c[nH]c(=O)c1N 26438395 MJCZLSIEABVIDQ-UHFFFAOYSA-N 203.039 1.028 0 50 BDAA in-vitro CCC(=O)Nc1ccc(C(=O)O)c(O)c1 11638233 OPPVBLXGMPDDMH-UHFFFAOYSA-N 209.201 1.439 0 50 BDAA CCN1CCC(NC(=O)C2CCCC2)CC1 16603331 RZZGVEAKCOVVEP-UHFFFAOYSA-N 224.348 1.777 0 50 BDAA Cc1cc(N2CCC[C@H](C)C2)c2nncn2n1 16623781 YRKRZQMWHUWXNU-VIFPVBQESA-N 231.303 1.669 0 50 BDAA CC(C)CSc1nc(O)cc(=O)[nH]1 18087106 RWZHSYSXUAUASX-UHFFFAOYSA-N 200.263 1.224 0 50 BDAA O=C(c1cn[nH]c1)N1CCC[C@H](C(F)(F)F)C1 19112519 JCFCZFOAGNHDSA-QMMMGPOBSA-N 247.220 1.824 0 50 BDAA COC(=O)c1cccc(N)c1OC(C)C 164095543 YYZUFFXSFVGIHN-UHFFFAOYSA-N 209.245 1.843 0 50 BDAA C[C@H]1OCC[C@H]1OC(=O)C1SCCCS1 842340961 VJSAPGNKCMMJCC-HTQZYQBOSA-N 248.369 1.903 0 50 BDAA CCN(CC(=O)O)C(=O)CCC1CCOCC1 236926705 FIZZVIWETRNJGH-UHFFFAOYSA-N 243.303 1.126 0 50 BDAA Cc1ncc(C)c(=NCc2nn(C)cc2C)[nH]1 1857529365 MBBPBBMENDAVHD-UHFFFAOYSA-N 231.303 1.169 0 50 BDAA N=[S@]1(=O)CCN[C@@H](c2ccccc2)CC1 1857780509 LZEZBLOPHNDGPJ-IAQYHMDHSA-N 224.329 1.768 0 50 BDAA N[C@@H](CC(F)F)C(=O)N1CCCCCC1 308853187 RYVZQFOHBZHUAG-QMMMGPOBSA-N 220.263 1.372 0 50 BDAA O=C(O)c1coc(=N[C@@H]2CC[C@H]3C[C@H]3C2)[nH]1 403840910 PJTCEMVXNCVMNC-BIIVOSGPSA-N 222.244 1.395 0 50 BDAA O[C@@H]1CCCN(CC2CC(F)(F)C2)CC1 334581185 XVMNAWWHNBRSKS-SNVBAGLBSA-N 219.275 1.879 0 50 BDAA O=C(NC1CCNCC1)[C@]12CCC[C@H]1C2 335381293 QINLTGQBIJYTQK-CABZTGNLSA-N 208.305 1.045 0 50 BDAA O=C(N[C@H]1CCCSC1)c1cc(=O)cc[nH]1 934151503 ACGPLOXCTJWXFN-QMMMGPOBSA-N 238.312 1.000 0 50 BDAA O=C(NCC1CC1)c1n[nH]cc1-c1ccncc1 2325798126 OTDKWROSSAVLLE-UHFFFAOYSA-N 242.282 1.612 0 50 BDAA Cc1ccc2cc(C(=O)O)c(=O)[nH]c2c1 287838 UXAQYUDMBYSMOP-UHFFFAOYSA-N 203.197 1.535 0 50 BDAA COc1cc2c(cc1OC)C(=O)N(C)CC2 487565 BDIZBBGNYDRCCA-UHFFFAOYSA-N 221.256 1.332 0 50 BDAA biogenic,in-vitro O=C(c1cccc(Cl)c1)N1CCNCC1 782987 FBTDRVSCKFZIQH-UHFFFAOYSA-N 224.691 1.385 0 50 BDAA in-vivo C=COCCNC(=O)C(=O)Nc1ccc(C)cc1 2942895 WJMSIZIJTLPEKW-UHFFFAOYSA-N 248.282 1.210 0 50 BDAA OCCCc1nnc2n1Cc1ccccc1CC2 2356166776 MYXSGRPJYOGWTN-UHFFFAOYSA-N 243.310 1.350 0 50 BDAA O=C(O)c1cccc(I)n1 4352696 BUGFWXXZYXILQY-UHFFFAOYSA-N 249.007 1.384 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@H]2CCC[C@H]1CNC2 20286462 SEBKQWOUTPGSCS-MNOVXSKESA-N 240.347 1.995 0 50 BDAA CC(=O)N[C@@H]1C(=O)Nc2c(C)cccc21 101012212 APGANJHZWMQBIY-JTQLQIEISA-N 204.229 1.124 0 50 BDAA CC(C)Oc1cccc(CCN[C@H](C)CO)c1 65370850 SYCPLADPOYLGCG-GFCCVEGCSA-N 237.343 1.987 0 50 BDAA CCOc1ccnc(N(C)Cc2cc(C)[nH]n2)n1 67675801 FQVYWTHNZOPMNR-UHFFFAOYSA-N 247.302 1.543 0 50 BDAA Nc1ccc(-c2cn3cccnc3n2)cc1 337762 BWWCSYRRKAQGID-UHFFFAOYSA-N 210.240 1.979 0 50 BDAA in-vitro CSc1nc(N)n(-c2cccc(Cl)n2)n1 2508427 MCAUTSFBOBQJAZ-UHFFFAOYSA-N 241.707 1.620 0 50 BDAA O=Cc1ccc(N2CCC3(CC2)OCCO3)cc1 3884298 NBKIWJFERFYECA-UHFFFAOYSA-N 247.294 1.842 0 50 BDAA Cn1cc([C@H](CC(=O)O)C(=O)O)c2ccccc21 3999634 ZJEBCRUNWSUUJA-VIFPVBQESA-N 247.250 1.821 0 50 BDAA biogenic CN(C)C[C@H](Oc1ccc(F)cc1)C(=O)O 5008562 XMDWMELVYQFOMP-JTQLQIEISA-N 227.235 1.219 0 50 BDAA COC(=O)c1cc(F)c(CO)c(F)c1 214335633 UDNFJLIHDVRZKC-UHFFFAOYSA-N 202.156 1.244 0 50 BDAA Cn1c(=O)sc2cc(C(=O)O)sc21 219719885 XVPBNPIDCNNRJV-UHFFFAOYSA-N 215.255 1.360 0 50 BDAA CCc1nccn1CCCNC(=O)CSC 219402337 HQYGKUCDSNKSCM-UHFFFAOYSA-N 241.360 1.315 0 50 BDAA OC[C@H]1COCCN1Cc1c(F)cccc1F 157276351 QZBACFJVQXPAMR-VIFPVBQESA-N 243.253 1.158 0 50 BDAA CC[C@@]1(C(=O)O)CCCN1C(=O)[C@H]1CCCO1 157709965 YENNIIFWOKKYJE-SKDRFNHKSA-N 241.287 1.021 0 50 BDAA CN(CC(F)F)C(=O)C1(O)CCCCC1 336201636 QQLAYGMOPLXIIW-UHFFFAOYSA-N 221.247 1.405 0 50 BDAA Cc1nc(C(=O)NCc2cccnc2)c[nH]1 82268969 GNQUTJYHFMSGMY-UHFFFAOYSA-N 216.244 1.043 0 50 BDAA C[C@]12CCN(c3cnccn3)C[C@H]1C2(F)F 292092854 YTDMPLIXMGOIAV-SCZZXKLOSA-N 225.242 1.958 0 50 BDAA CN(C)C(=N)C[C@H](O)C(Cl)(Cl)Cl 96027410 SWXIGJQFCRALOK-BYPYZUCNSA-N 233.526 1.646 0 50 BDAA CC(C)[C@@H]1C=CCN1C(=O)CCCC(=O)O 534575207 DICVQTCGKLSLMN-JTQLQIEISA-N 225.288 1.664 0 50 BDAA Cc1cnc(CN2CCC[C@H](N(C)C)C2)[nH]1 628162245 JCEUJRAJSASOND-NSHDSACASA-N 222.336 1.244 0 50 BDAA Cc1cccc(C[C@H](C)NC(=O)C2(CO)CC2)n1 584884909 QARUIQZVPWJQMC-NSHDSACASA-N 248.326 1.210 0 50 BDAA CC[C@@H](NC(=O)c1ccno1)c1ncc(C)[nH]1 670445280 LJOABZRQDSZXFY-MRVPVSSYSA-N 234.259 1.587 0 50 BDAA CCOCC(=O)N1CCCC[C@@H]1CCCOC 952965564 AQYSLWRQNZFWJD-GFCCVEGCSA-N 243.347 1.831 0 50 BDAA N[C@@H](C1CCOCC1)C1(O)CC(CF)(CF)C1 958528162 MYNZBPNBQAGHBU-JTQLQIEISA-N 249.301 1.191 0 50 BDAA Nc1ccc([C@H]2CCCN2c2cnccn2)nn1 886086148 QWEZJPQNYSLVHQ-SNVBAGLBSA-N 242.286 1.190 0 50 BDAA Oc1cc(-c2noc(-c3ccccc3)n2)ncn1 1776004106 JOXGQJPEGQCWLA-UHFFFAOYSA-N 240.222 1.899 0 50 BDAA COC(=O)C(=O)CC(=O)c1ccccc1 100013641 AQYAHPDSJAFBOS-UHFFFAOYSA-N 206.197 1.002 0 50 BDAA biogenic,in-vitro C[C@@H]1CN(c2ncnc3n[nH]cc23)[C@@H](C)[C@H]1C 642317999 DMTUJCBASKMMQJ-VGMNWLOBSA-N 231.303 1.834 0 50 BDAA CNC(=O)NCC(C)(C)CCCC(OC)OC 583651732 RIUCKYZBAMHMJB-UHFFFAOYSA-N 246.351 1.731 0 50 BDAA C=CC(=O)NCC[C@@H]1CCC(C)(C)CO1 1335323021 AIOFWFCLBAGLKT-JTQLQIEISA-N 211.305 1.884 0 50 BDAA CN1CCC(NC[C@@H](O)CC(C)(C)C)CC1 216715769 QNZWMYOSKDNUTN-LBPRGKRZSA-N 228.380 1.467 0 50 BDAA in-vitro O=C(O)c1cc(Cl)cc(C(=O)O)n1 1733367 IYUMNONNHYADBU-UHFFFAOYSA-N 201.565 1.131 0 50 BDAA biogenic,in-vitro C[C@]1(C(=O)O)CC(c2ccc(F)cc2)=NO1 4512120 PAODOJYVEBJTBZ-LLVKDONJSA-N 223.203 1.793 0 50 BDAA in-vitro COc1ccccc1-c1c(C)n[nH]c1N 8701429 SXSXFYAJYMOMAK-UHFFFAOYSA-N 203.245 1.976 0 50 BDAA in-vitro COc1cccc(N2CCNCC2(C)C)c1 19089427 ADFATRLZAILYJA-UHFFFAOYSA-N 220.316 1.883 0 50 BDAA in-vitro Cc1cc(N)cnc1NC(=O)c1cccc(O)c1 161126199 VWHOUSUQAVWQEI-UHFFFAOYSA-N 243.266 1.930 0 50 BDAA COc1ncccc1C(=O)NC(C)(C)C 34076827 KEOPBHKTPCLLJC-UHFFFAOYSA-N 208.261 1.619 0 50 BDAA in-vitro CN(C)Cc1nnc(N(C)Cc2ccccc2)o1 1772705116 KTZAJHAFBSIRKB-UHFFFAOYSA-N 246.314 1.768 0 50 BDAA Nc1ccc(C(=O)[C@@H](O)c2ccc(N)cc2)cc1 5933425 HLMJTHLNOSWRRH-ZDUSSCGKSA-N 242.278 1.767 0 50 BDAA CC(C)[C@@H]1CN(C(=O)OC(C)(C)C)CCN1 21301018 UHLAQCKNCBYTIF-JTQLQIEISA-N 228.336 1.851 0 50 BDAA in-vitro COC(=O)c1c(Cl)cc(C)nc1O 1857783036 KOTSUCPNMNCHPW-UHFFFAOYSA-N 201.609 1.536 0 50 BDAA N[C@H]1CCN(C(=O)CCc2ccsc2)C1 225468033 XXQUKYOYAFXDAJ-JTQLQIEISA-N 224.329 1.240 0 50 BDAA CCCN1CC[C@@H](Nc2ncnc3[nH]cnc23)C1 389190996 VBVIRAMVZLMMKL-SECBINFHSA-N 246.318 1.249 0 50 BDAA COCc1nc(-c2ccc3c(c2)OCO3)nn1C 2100473777 YXWFNFQGRJAIBZ-UHFFFAOYSA-N 247.254 1.357 0 50 BDAA O=c1nc(-c2cc[nH]n2)[nH]c2cccc(F)c12 2325776434 MMNDZIYOYNBAHM-UHFFFAOYSA-N 230.202 1.452 0 50 BDAA CC[C@@H](C)C(=O)Nc1ccccc1C(N)=O 30875 IMBUPDZXAGZXEG-MRVPVSSYSA-N 220.272 1.770 0 50 BDAA O=C(c1ccccc1Cl)N1CCOCC1 64756 ZRGHSGNYLSCFJY-UHFFFAOYSA-N 225.675 1.812 0 50 BDAA COc1cc(CC(=O)O)c(C(=O)O)c(OC)c1 393203 AGUZDPQUSFEZEP-UHFFFAOYSA-N 240.211 1.029 0 50 BDAA CNCCOC[C@@H](O)CSc1ccccc1 2056665 KMJLFRCREMBWTO-LLVKDONJSA-N 241.356 1.376 0 50 BDAA c1cc2c(cc1NC1CCNCC1)OCO2 4245566 PGCRTEAGKACZMD-UHFFFAOYSA-N 220.272 1.579 0 50 BDAA C[C@]1(C(=O)O)CC(=O)N=C2C=CC(Cl)=CN21 4294760 DQIFVTBOJFSIHQ-SNVBAGLBSA-N 240.646 1.111 0 50 BDAA O=C(NC1CC1)c1nc(-c2cccs2)no1 6742773 WNBWYEYUSAUXGE-UHFFFAOYSA-N 235.268 1.690 0 50 BDAA CC(C)c1cc(=O)n2nc(C(F)(F)F)nc2[nH]1 101368270 AKZKULWYNSBXIS-UHFFFAOYSA-N 246.192 1.560 0 50 BDAA COC(=O)CCCc1nc(C2CC2)n[nH]1 65461259 LEOBBQVNLYEUCQ-UHFFFAOYSA-N 209.249 1.178 0 50 BDAA C[C@H]1CCN(CC(F)(F)F)[C@@H](C(N)=O)C1 249595097 WOIRSIKZTBOWGJ-NKWVEPMBSA-N 224.226 1.135 0 50 BDAA COC(=O)[C@@H]1CC(C)=C[C@@H](C)[C@H]1C(=O)O 5030898 CXSSUKMQLDUVRC-IWSPIJDZSA-N 212.245 1.463 0 50 BDAA COC(=O)c1ccc(CN2CCN[C@@H](C)C2)cc1 22798627 UMYOUNGBUSQMCP-NSHDSACASA-N 248.326 1.267 0 50 BDAA O[C@@H]1CSCc2nc3ccccc3n2C1 99327 OFGGNXUYOOTKGC-QMMMGPOBSA-N 220.297 1.644 0 50 BDAA CC(C)(C)OC(=O)N1CCCC12CC(O)C2 306145589 JNUGZOXEJAWXRI-UHFFFAOYSA-N 227.304 1.911 0 50 BDAA CC(C)(CO)CNC(=O)c1cccnc1S 120070744 OMNCNNZOXKEOQI-UHFFFAOYSA-N 240.328 1.119 0 50 BDAA CCCCN(CCC(=O)OCC)C(C)=O 2558693 VZRKEAFHFMSHCD-UHFFFAOYSA-N 215.293 1.588 0 50 BDAA biogenic,in-vitro COCOc1ccc([C@H]2C[C@@H]2C(=O)O)cc1 217961791 HTLUMLRGVMFBCN-MNOVXSKESA-N 222.240 1.857 0 50 BDAA O=C1Nc2cc(Cl)ccc2[C@@]12CCNC2 211564071 PFOPXMCPUFTBNK-NSHDSACASA-N 222.675 1.523 0 50 BDAA COc1cccc([C@@H]2CCCN2CC(=O)O)c1 237319286 NBCQQSMVTRHXHN-LBPRGKRZSA-N 235.283 1.917 0 50 BDAA Cc1ccnc(N2CCO[C@H](CF)C2)c1 334658584 IWQCCXRXOUYSMS-SNVBAGLBSA-N 210.252 1.565 0 50 BDAA O=Cc1ccc(C(=O)O)c(Br)c1 131922173 FBBRWSVWLQWAOG-UHFFFAOYSA-N 229.029 1.960 0 50 BDAA CC(C)(C)OC(=O)N[C@H](CC(F)F)C(=O)O 44831624 UCCLBCNDXKDPDT-RXMQYKEDSA-N 239.218 1.620 0 50 BDAA CCc1cc(NCc2nc(C3CC3)no2)ncn1 95381502 FCKPEJNBHKMDPX-UHFFFAOYSA-N 245.286 1.912 0 50 BDAA COc1cc(C(=O)OC(C)C)cc(OC)c1O 90525822 UFDMGVMGWSSNPP-UHFFFAOYSA-N 240.255 1.975 0 50 BDAA CC[C@H](CO)NC(=O)CCN1CCCC[C@H]1C 253407930 OWJZNASWOHTXDV-VXGBXAGGSA-N 242.363 1.138 0 50 BDAA COCc1ccc(C(=O)OC)cc1OC 260729041 DOCGWTKPJNEOIX-UHFFFAOYSA-N 210.229 1.628 0 50 BDAA CC(C)(C)OC(=O)c1nccnc1C(=O)O 299805185 BXEYZYHEFFQAGD-UHFFFAOYSA-N 224.216 1.130 0 50 BDAA COC(=O)C1CC(OC)(c2ccc(O)cc2)C1 950756146 SAEGLCYBHPJNJD-UHFFFAOYSA-N 236.267 1.817 0 50 BDAA N[C@H](C1CCCC1)[C@@]1(O)CCSC1 958528157 KEGQCYDURRXOQQ-NXEZZACHSA-N 201.335 1.372 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@@](C)(N)C1 72193756 KYRWEDDXBNZACB-SNVBAGLBSA-N 200.282 1.345 0 50 BDAA in-vitro CCn1ncc(C(=O)N[C@@H]2C[C@H]3OCC[C@@H]23)c1C 1074584813 XOFVLJHHBMHNLS-MVWJERBFSA-N 249.314 1.119 0 50 BDAA Cn1c(C(=O)NCc2ccc(F)cc2)cnc1O 1335899553 XURHRPVJYSVNCQ-UHFFFAOYSA-N 249.245 1.195 0 50 BDAA CCc1noc(C)c1CNc1cc(N)ncn1 1336651111 CNRCWJDKBYNUBS-UHFFFAOYSA-N 233.275 1.530 0 50 BDAA O=C(O)C1(O)CCN(Cc2ccccc2)CC1 37594161 AFPNLFVPVQRYFL-UHFFFAOYSA-N 235.283 1.098 0 50 BDAA in-vitro CC(C)(C)OC(=O)N[C@]1(C)CCCNC1 95707432 IKLFTJQKKCELGD-LLVKDONJSA-N 214.309 1.653 0 50 BDAA in-vitro COC(=O)[C@H]1CCN(C(=O)C2CC2)C[C@H]1C 170610026 QUZUYVMFCKBICX-SCZZXKLOSA-N 225.288 1.054 0 50 BDAA O[C@H]1CCCN(c2cc(Cl)ccn2)C1 725654420 ZHRXIMQOSJSUQV-VIFPVBQESA-N 212.680 1.696 0 50 BDAA CCCn1ncnc1-c1cccnc1N(C)C 1875241328 AOWNPAWUWXKQGJ-UHFFFAOYSA-N 231.303 1.816 0 50 BDAA O=C(NCCCO)OCc1ccccc1 2379657 WXQCFKYWSKKNKY-UHFFFAOYSA-N 209.245 1.295 0 50 BDAA in-vitro Cn1ccnc1-c1noc(C2CCC2)n1 225596080 OPUWQKONOBGDBJ-UHFFFAOYSA-N 204.233 1.738 0 50 BDAA C[C@@H](Cn1cccn1)Nc1cccc(CO)c1 225602213 CSHNBDOTGMVGSD-NSHDSACASA-N 231.299 1.876 0 50 BDAA COC(=O)[C@H]1CNC[C@@H]1c1ccc(F)cc1 8699272 REBCUOWHHZXWGJ-MNOVXSKESA-N 223.247 1.302 0 50 BDAA in-vitro Cc1noc([C@H](C)N2CCn3ccnc32)n1 931526754 OACSGMAUFKQCOX-ZETCQYMHSA-N 219.248 1.156 0 50 BDAA C[C@H]1N(O)C(C)(C)C(c2ccco2)=[N+]1[O-] 5091846 OMBNLARJESJZCA-SSDOTTSWSA-N 210.233 1.408 0 50 BDAA C[C@H]1CCC[C@@H](C)N1c1nnc(N)s1 12410088 DJQXUFKAVNHPLD-KNVOCYPGSA-N 212.322 1.888 0 50 BDAA aggregator Cc1cc(CN(C)CCc2c(C)noc2C)n[nH]1 19731240 BXWUBJZUWOABDD-UHFFFAOYSA-N 248.330 1.997 0 50 BDAA CNCCOc1ccc2ncccc2c1 169726387 ASTABWBZWIBEFM-UHFFFAOYSA-N 202.257 1.833 0 50 BDAA CCOC(=O)c1c(O)c2ccccc2[nH]c1=O 5424324 LGLPFJDOUVCBNP-UHFFFAOYSA-N 233.223 1.410 0 50 BDAA in-vitro CN1C(=O)[C@H](CC(=O)O)c2cc(F)ccc21 19737100 KEAXJAFMTYCYOC-MRVPVSSYSA-N 223.203 1.360 0 50 BDAA in-vitro O=C(O)C(=O)c1ccc(Br)cc1 32222741 UASZGGQRDGLTIQ-UHFFFAOYSA-N 229.029 1.716 0 50 BDAA in-vitro Cc1cc(C(=O)N2C[C@@H]3C[C@@]3(C)C2)cc(O)n1 1772811588 ZYPRLSSPORROQU-GWCFXTLKSA-N 232.283 1.578 0 50 BDAA Cc1cc(C)n(CCN(C)[C@H]2CCSC2)n1 270468799 BOKVXUYCZOZKCE-LBPRGKRZSA-N 239.388 1.937 0 50 BDAA Cc1cc(CNCC2(O)CCCCC2)[nH]n1 309854048 JRXAOBQWIRHUEI-UHFFFAOYSA-N 223.320 1.503 0 50 BDAA CC(F)(F)CN1CCN(c2ncccn2)CC1 1187731994 BEFGZXGUWGJVBT-UHFFFAOYSA-N 242.273 1.254 0 50 BDAA N=C(NN)c1ncc(C(F)(F)F)cc1Cl 1775955668 RLBGMCKMNSIZIJ-UHFFFAOYSA-N 238.600 1.542 0 50 BDAA CC(C)Oc1ccc([C@H]2CC(=O)NC2=O)cc1 235412 HKLLMIGGBZSJIG-LLVKDONJSA-N 233.267 1.604 0 50 BDAA Cc1ccc(C(=O)NC2=NCCS2)cc1 267071 KRNFLODRNBSJFX-UHFFFAOYSA-N 220.297 1.828 0 50 BDAA COC(=O)[C@@H]1CNC[C@H]1c1ccc(F)cc1 2527322 REBCUOWHHZXWGJ-WDEREUQCSA-N 223.247 1.302 0 50 BDAA COc1ccc(CNc2ncn[nH]2)cc1 2951500 QLGGCRSJFCGJRB-UHFFFAOYSA-N 204.233 1.425 0 50 BDAA COC(=O)C[C@@H](N)c1ccc(Cl)cc1 3285421 OWKAREWNOLQNOG-SECBINFHSA-N 213.664 1.903 0 50 BDAA CC(C)N1CC[C@H](N[C@@H](C)c2ncc[nH]2)C1=O 225634663 JMDGKLUQNKUBDU-UWVGGRQHSA-N 236.319 1.070 0 50 BDAA CCCCn1c(-c2cn(CC)nc2C)n[nH]c1=O 65461725 WXCOYMXMPGWFDF-UHFFFAOYSA-N 249.318 1.563 0 50 BDAA Cc1ccn2c(Br)cnc2n1 26894737 JBZXFEPGAAWNRG-UHFFFAOYSA-N 212.050 1.800 0 50 BDAA C[C@H](Oc1ccccc1-c1ccn[nH]1)C(=O)O 32573312 GOUMWNXUVSWXRU-QMMMGPOBSA-N 232.239 1.929 0 50 BDAA c1ccc2c(c1)CC(N1CCNCC1)C2 38086763 KZTQJRQEVNIIDS-UHFFFAOYSA-N 202.301 1.059 0 50 BDAA CCCC[C@@H](CO)n1cnc2ccncc2c1=O 32553561 XTAYKUBJGRCPMZ-JTQLQIEISA-N 247.298 1.515 0 50 BDAA O=C(N1CCOCC1)N1CC[C@H](CC2CC2)C1 334221413 WXYVHHUIMVRLEC-GFCCVEGCSA-N 238.331 1.561 0 50 BDAA CSCC(=O)N1CC[C@@H](C)C(F)(F)C1 336101944 SMFLPPPTWURQDH-SSDOTTSWSA-N 223.288 1.853 0 50 BDAA CC(C)[C@H]1CC[C@@H](C)C[C@H]1OB(O)O 195772342 GNMGRDDGGNNGPH-OPRDCNLKSA-N 200.087 1.433 0 50 BDAA Cc1ccccc1/C=C/C(=O)N(C)[C@H]1CCNC1 179053999 GUHDTDOVVAUIHT-NPQIQWPPSA-N 244.338 1.829 0 50 BDAA CCOC(=O)C(=O)c1cc(F)c(F)c(OC)c1 43504409 GMVDLZVVTVQSQR-UHFFFAOYSA-N 244.193 1.719 0 50 BDAA COc1ccc(C(F)(F)F)nc1CO 238355069 XGZZMTDWZXMMHX-UHFFFAOYSA-N 207.151 1.601 0 50 BDAA CC1(S(=O)(=O)N[C@@H]2CC[C@@H](F)C2)CC1 334536384 WIZCCEDZXSFUCJ-HTQZYQBOSA-N 221.297 1.349 0 50 BDAA C[C@@H]1CC[C@H](CCC(=O)NCCCC(=O)O)O1 237434484 GJECXWUUZAIWLU-NXEZZACHSA-N 243.303 1.315 0 50 BDAA C[C@H](CC(=O)O)NC(=O)C1Cc2ccccc2C1 235447779 APPHJYDSICAHMF-SECBINFHSA-N 247.294 1.381 0 50 BDAA OC[C@H]1CCCN([C@@H]2C[C@H]3CC[C@H]2C3)C1 299872834 PRZFEQNOVKDABP-ZDEQEGDKSA-N 209.333 1.879 0 50 BDAA CCn1nccc1-c1ccc(C(=O)N(C)C)cn1 534649419 CPLCLHTVBULCBC-UHFFFAOYSA-N 244.298 1.667 0 50 BDAA CC(=O)N1CCC[C@@H](Nc2ncc(F)cn2)C1 534660400 YGVXLWAIVVNHLZ-SNVBAGLBSA-N 238.266 1.039 0 50 BDAA Cn1cnc(CNCc2cncs2)c1 379577146 QBXAPJKCVATRIZ-UHFFFAOYSA-N 208.290 1.166 0 50 BDAA CCC(=O)N1CCC(CN)(C(F)(F)F)CC1 685950075 ZVYCPTYMIABLBT-UHFFFAOYSA-N 238.253 1.526 0 50 BDAA c1c[nH]c(CCCN2CCN3CCCC[C@H]3C2)n1 952883040 MEYKHTSGEUZZDU-ZDUSSCGKSA-N 248.374 1.512 0 50 BDAA CCc1onc(C)c1NC(=O)c1nn(C)cc1C 1457989410 AYTUZVWXISLNPQ-UHFFFAOYSA-N 248.286 1.840 0 50 BDAA O=C(OCc1cc(-c2ccncc2)n[nH]1)C1CC1 1875260535 VMUZQMPJJCMUMP-UHFFFAOYSA-N 243.266 1.925 0 50 BDAA CCc1csc(N[C@H]2CC[C@@H](O)[C@@H](O)C2)n1 896968344 CCYZZNZOPNZWTN-AEJSXWLSSA-N 242.344 1.392 0 50 BDAA C=CC(=O)N1CC[C@@](O)(c2ccccc2F)C1 1776003563 XLBMPFCOOSGYSO-ZDUSSCGKSA-N 235.258 1.432 0 50 BDAA COc1ccc(-c2cn([C@H](C)C(=O)O)nn2)cc1 1776000411 RMRULGJDEWQOHF-MRVPVSSYSA-N 247.254 1.599 0 50 BDAA C[C@H](O)c1cncc(Br)c1 39366937 SRELUKWTQNFSRR-YFKPBYRVSA-N 202.051 1.897 0 50 BDAA in-vitro OC1CCN(c2nncc3ccccc23)CC1 40412060 SEKCQZGDWNJUBU-UHFFFAOYSA-N 229.283 1.591 0 50 BDAA in-vitro COCC(=O)Nc1cc(C(F)(F)F)ccn1 170593464 KRZMKYJIVBMUMW-UHFFFAOYSA-N 234.177 1.685 0 50 BDAA CCSCCN[C@H](C(=O)OC)C1CC1 170607220 ZFHDKFFSFNIQJT-VIFPVBQESA-N 217.334 1.281 0 50 BDAA O=c1c2ccncc2ncn1CCCCCCO 170603019 ZITYQDLEKUESLZ-UHFFFAOYSA-N 247.298 1.344 0 50 BDAA CCOc1cc(N2CCc3nc[nH]c3C2)ncn1 408524609 WIAOIXUYLIZGSF-UHFFFAOYSA-N 245.286 1.161 0 50 BDAA C[C@H]1OCCC[C@@H]1C(=O)NC1CCC(O)CC1 190401852 NETSMWLCJJUJPI-YYJSSNLHSA-N 241.331 1.221 0 50 BDAA O=C(OCCn1cncn1)c1cc[nH]c1C1CC1 225387878 SXFISOXZYCZGME-UHFFFAOYSA-N 246.270 1.341 0 50 BDAA O=C(CCc1ccccc1)CN1CCOCC1 71774067 IWDUMFMLAJVUAL-UHFFFAOYSA-N 233.311 1.521 0 50 BDAA O=C1[C@H]2CC=CC[C@@H]2C(=O)N1c1ccccc1O 100309886 YFCCIKUNDGIYGL-UWVGGRQHSA-N 243.262 1.848 0 50 BDAA CCCN1C(=O)[C@](O)(CC(C)=O)c2ccccc21 270719 OOANHZQZDVVMAI-AWEZNQCLSA-N 247.294 1.610 0 50 BDAA in-vitro Nc1cccc2cccc(S(=O)(=O)O)c12 1688378 CYJJLCDCWVZEDZ-UHFFFAOYSA-N 223.253 1.669 0 50 BDAA in-vitro Cc1nc2sc3c(c2c(=O)n1N)CCCCC3 2769323 UXBLDQMSOWQULB-UHFFFAOYSA-N 249.339 1.749 0 50 BDAA in-vitro Cc1c(Br)ccc2c1NC(=O)C2=O 115216467 GTMRDSCDZYHHFY-UHFFFAOYSA-N 240.056 1.892 0 50 BDAA in-vitro Nc1ncnc(N2CCc3ccccc32)n1 4737052 AVAFAFDOURGYKI-UHFFFAOYSA-N 213.244 1.148 0 50 BDAA in-vitro Cc1nnc(O)nc1NCCc1ccccc1 8828700 PPVJDDSQAKGZLX-UHFFFAOYSA-N 230.271 1.540 0 50 BDAA COc1cccc2c1NC(=O)C[C@@H]2C(=O)O 19088993 PSFFRBNBXIMPJH-ZETCQYMHSA-N 221.212 1.206 0 50 BDAA in-vitro O[C@@H]1CN[C@@H](c2ccc(Br)cc2)C1 143952634 ZSCYVRUHGGJQFC-VHSXEESVSA-N 242.116 1.844 0 50 BDAA COC(=O)c1cn2nc(Cl)ccc2n1 30678123 FGCGSZAYZOLZRI-UHFFFAOYSA-N 211.608 1.169 0 50 BDAA in-vitro Cc1nccn1CCCN1C[C@H]2C[C@@]2(C)C1 1772807132 JKQZIWWBMRGITD-OLZOCXBDSA-N 219.332 1.923 0 50 BDAA CC(C)(C)OC(=O)Nc1ccc(CN)cn1 12359567 DFLQTVPEIMTXSZ-UHFFFAOYSA-N 223.276 1.887 0 50 BDAA in-vitro CCCc1nc(C)cc(N2CCN(CC)CC2)n1 16606774 VRNXBPFDTCCGCP-UHFFFAOYSA-N 248.374 1.879 0 50 BDAA CCC[C@@](C)(N)C(=O)Nc1ccc(C)nc1 164849228 RTHMKTLQUWZCSZ-GFCCVEGCSA-N 221.304 1.846 0 50 BDAA CCOC(=O)c1c(N)sc(OC)c1C 166892548 UYDOEMWXYZCHMX-UHFFFAOYSA-N 215.274 1.824 0 50 BDAA Nc1ccc2c(c1)CCN2C(=O)C(F)(F)F 36154414 VIVZNUFDVKYJRB-UHFFFAOYSA-N 230.189 1.720 0 50 BDAA in-vitro O=C1CCCS(=O)(=O)N1CCC1CCC1 1875272807 YEEVOADUKOGCPS-UHFFFAOYSA-N 231.317 1.129 0 50 BDAA Cc1cnc(CN[C@@H]2CCNC23CCC3)nc1 903769501 HXBPTHREDINFRQ-LLVKDONJSA-N 232.331 1.159 0 50 BDAA O=C(O)[C@@H]1CCCC[C@@H]1C1CCNCC1 1857778282 UZQBWGINWXITJU-GHMZBOCLSA-N 211.305 1.877 0 50 BDAA CCCNC(=O)[C@@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2 102284709 RHFHIRIZGUBNHQ-XKNYDFJKSA-N 223.272 1.036 0 50 BDAA Cc1cc(C(=O)NCc2cc(C)[nH]n2)nc(C)n1 680439060 NZAOYUXTYNBLBB-UHFFFAOYSA-N 245.286 1.055 0 50 BDAA Cn1cc(-c2cc(N)cc3c2OCCO3)cn1 2325773002 HARLLVGGTWPDSJ-UHFFFAOYSA-N 231.255 1.441 0 50 BDAA COC(=O)c1c(N)sc2c1CC(C)(C)OC2 615939 SVGGVCOTTKLQGH-UHFFFAOYSA-N 241.312 1.968 0 50 BDAA Cc1cc(CN2C(=O)C[C@H]3NCC[C@H]32)cnc1C 1857681755 FDUYKBBWEPBXJZ-CHWSQXEVSA-N 245.326 1.161 0 50 BDAA Cc1ccccc1C(=O)NC[C@H](C)CN(C)C 2828148 WQPOHJZYJWVOTB-NSHDSACASA-N 234.343 1.923 0 50 BDAA CC(C)CC(=O)N[C@@H]1CCSC1=O 4141212 LAFNKZVHXDCVKL-SSDOTTSWSA-N 201.291 1.181 0 50 BDAA CCN(CC)CC(=O)Nc1cccc(OC)c1 4991129 YLHKDNSEEFJIGV-UHFFFAOYSA-N 236.315 1.976 0 50 BDAA Cc1cccc(N2CCN(CCO)CC2)c1C 57510601 QYOLXSNEMGYJIM-UHFFFAOYSA-N 234.343 1.418 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2[C@H](N)CC[C@H]2C1 26896574 VMUXGMBHACBHJJ-IVZWLZJFSA-N 226.320 1.591 0 50 BDAA CCOc1cc(NC[C@H](C)[S@](C)=O)ncn1 119165392 RJDDKGUDVDNOON-ZKANADHPSA-N 243.332 1.054 0 50 BDAA COC(C)(C)C[C@H](C)NCCc1ncc[nH]1 124858309 ADKITEKINRGHBV-JTQLQIEISA-N 225.336 1.745 0 50 BDAA CCn1cc(C(=O)n2cc(C)cn2)c(C)n1 2780352 NCBBBBMIDGJCSI-UHFFFAOYSA-N 218.260 1.405 0 50 BDAA Cc1nn(C)c2nccc(N(C)C3CC(N)C3)c12 333325241 VDJTXPMZITWSKP-UHFFFAOYSA-N 245.330 1.203 0 50 BDAA C[C@H]1C[C@@H](c2cccc(F)c2)N(C(=O)CN)C1 237543189 ZJTOIHUYCZTUFV-CABZTGNLSA-N 236.290 1.694 0 50 BDAA O=S(=O)(N1CCC1)N1CCC[C@H]2CCC[C@@H]21 334396615 CGGGPEKFWVNIMG-MNOVXSKESA-N 244.360 1.201 0 50 BDAA C[C@H](CCn1ccnc1-c1nccn1C)N(C)C 77287693 WOCYNVUXJQUSOM-LLVKDONJSA-N 247.346 1.624 0 50 BDAA CC(C)(C)[C@H](O)C[C@H](CO)Nc1cnccn1 286579379 WFDUEYAZQHNCNC-NXEZZACHSA-N 239.319 1.047 0 50 BDAA O=C1CC[C@H]2CCCC[C@]23c2nc[nH]c2CCN13 96027938 GBLISLUUELRPAG-QMTHXVAHSA-N 245.326 1.974 0 50 BDAA O=C1[C@H]2C=C[C@@H](C2)[C@@H]1[C@]1(O)C[C@H]2C=C[C@H]1C2 257356857 KRJLSROHJJOJAS-SYWGHLBTSA-N 216.280 1.705 0 50 BDAA CS(=O)(=O)Nc1ccccc1OC(F)F 1460306 VXYRRWNNBDBXLD-UHFFFAOYSA-N 237.227 1.660 0 50 BDAA CN(CCC(=O)O)C(=O)CCC1CCOCC1 299748540 HKFZUHRTGAKYRP-UHFFFAOYSA-N 243.303 1.126 0 50 BDAA CC1=CS(=O)(=O)c2ccccc2N1C 575442776 ZRTORADAYSKNIA-UHFFFAOYSA-N 209.270 1.771 0 50 BDAA COC[C@@H](C)NCc1ccc2nc(C)[nH]c2c1 584890073 CGNJHVNDUNCBST-SECBINFHSA-N 233.315 1.996 0 50 BDAA CCn1cnnc1NCc1csc(C)n1 585139159 YCIWDOIBLYTROP-UHFFFAOYSA-N 223.305 1.675 0 50 BDAA COc1cccc2c1OC[C@@H]([C@H](C)N)C2 675063683 KKDVFWGVZSVZBA-WPRPVWTQSA-N 207.273 1.594 0 50 BDAA Cc1ccc2n[nH]cc2c1[C@H]1NCCC[C@H]1N 757213065 NPBPLGPEEMOYOP-MFKMUULPSA-N 230.315 1.623 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@H]2CCNC[C@@H]21 71373403 KFOSBANHALBORK-ZJUUUORDSA-N 226.320 1.605 0 50 BDAA in-vitro N[C@H](Cc1cscc1C(F)(F)F)C(=O)O 1772716837 AWIOCWILMZQRTR-ZCFIWIBFSA-N 239.218 1.721 0 50 BDAA C=CC(=O)NC1(c2noc(C)n2)CCCCC1 1335284883 ZZVGLPNJPUPHAM-UHFFFAOYSA-N 235.287 1.840 0 50 BDAA CCOC(=O)CN1Cc2ccccc2OC[C@@H]1C 272898058 FVNICDRZTJGKIR-NSHDSACASA-N 249.310 1.833 0 50 BDAA Cc1ccc(-c2nc(C(=O)O)nn2C)cc1F 1506429285 RXLJMOKDDBHHQF-UHFFFAOYSA-N 235.218 1.628 0 50 BDAA C[C@@H](c1cnn(C)c1)n1ccnc1-c1cnc[nH]1 1875244719 QWDFAPHASCPCSN-VIFPVBQESA-N 242.286 1.616 0 50 BDAA c1cncc(Cn2ccnc2-c2cncnc2)c1 1875250553 LKXHVOIUPYEIQU-UHFFFAOYSA-N 237.266 1.783 0 50 BDAA CC(C)(C)OC(=O)N1CCC[C@H](O)[C@H](F)C1 110915920 MDMNNQSCESTAJX-BDAKNGLRSA-N 233.283 1.716 0 50 BDAA in-vitro CCN(C[C@@H]1CCCO1)C(=O)NCCCF 126504311 OJCKZOWGRBJSCS-JTQLQIEISA-N 232.299 1.557 0 50 BDAA CC(C)[C@@H](NC(=O)[C@H]1CCC(F)(F)C1)C(N)=O 360551456 UGCZDHHBTRYKDF-JGVFFNPUSA-N 248.273 1.048 0 50 BDAA c1ccc(C[C@H]2CN3CCC[C@H]3CN2)cc1 22913495 FMZYVYGAYTZOHQ-KBPBESRZSA-N 216.328 1.665 0 50 BDAA in-vitro O=C(O)[C@@H]1CS[C@H](c2ccc(F)cc2)N1 138371 GPKWJQGAXZSDCF-DTWKUNHWSA-N 227.260 1.614 0 50 BDAA in-vitro O=C(O)[C@@H]1CS[C@H](Cc2ccccc2)N1 6240189 SNFSDSLKMQQXDU-VHSXEESVSA-N 223.297 1.345 0 50 BDAA in-vitro Cc1cnn(C(=O)c2cccc(F)c2)c1N 252483962 FLKDEFXVKGKAND-UHFFFAOYSA-N 219.219 1.601 0 50 BDAA Cc1nscc1NC(=O)c1ccnc(CN)c1 1875274402 GUAJNVFTGOXACE-UHFFFAOYSA-N 248.311 1.558 0 50 BDAA O=C(c1ccc(C2CC2)nc1O)N1CC2(CC2)C1 820956644 IJRHQQJAGSJKJD-UHFFFAOYSA-N 244.294 1.901 0 50 BDAA C=CC(=O)Nc1cccc(N2CCOCC2)c1 848979548 YUKTWRRULHTXTF-UHFFFAOYSA-N 232.283 1.648 0 50 BDAA Nc1ccc(CNc2ncncc2Cl)cn1 225546154 KEWGQCPAHIEVPS-UHFFFAOYSA-N 235.678 1.719 0 50 BDAA CCn1cc(CNCc2ccco2)nn1 404514546 UNEDOKTWEZVRJT-UHFFFAOYSA-N 206.249 1.181 0 50 BDAA CN(Cc1cn[nH]c1)C(=O)OC1CCC1 322239691 BAXFIWYWCFFZMT-UHFFFAOYSA-N 209.249 1.531 0 50 BDAA CO[C@@H](C)c1noc(Cn2ccsc2=O)n1 332680909 HUWRBELWJFWGFZ-LURJTMIESA-N 241.272 1.049 0 50 BDAA Cn1ccn(Cc2ccc(Cl)cc2)c1=O 129989802 FWKLLTMKHBIXOY-UHFFFAOYSA-N 222.675 1.889 0 50 BDAA CN1CCC2(CC1)NC(=O)N(c1ccccc1)N2 12416742 MDHOISQLFOQSFF-UHFFFAOYSA-N 246.314 1.143 0 50 BDAA C[C@](NC(=O)c1ccc[nH]1)(C(=O)O)C1CCC1 2325817154 WSKCQFGEJFNBLB-GFCCVEGCSA-N 236.271 1.388 0 50 BDAA Cc1ccc(NC(=O)C(N)=O)cc1Cl 2025047 KROQQXJLONLJFZ-UHFFFAOYSA-N 212.636 1.072 0 50 BDAA CC[C@@H](Oc1ccc2c(c1)OCO2)C(=O)O 2526144 CSSQXZIEIAKRFC-MRVPVSSYSA-N 224.212 1.657 0 50 BDAA Cc1cccc(C(=O)NC[C@@H](C)CN(C)C)c1 4698869 ALDZUVUHWMYTKA-GFCCVEGCSA-N 234.343 1.923 0 50 BDAA CCOC(=O)c1sc(NC)nc1O 8698528 UQLFUKTXOACPCU-UHFFFAOYSA-N 202.235 1.067 0 50 BDAA CCOC(=O)[C@H](CN)Cc1ccc(F)c(F)c1 20580209 PGUZJRQJDGYKNN-VIFPVBQESA-N 243.253 1.645 0 50 BDAA COc1ccc(-n2cc(C)cn2)cc1CO 65373210 JZZVOBOBSRSMMU-UHFFFAOYSA-N 218.256 1.682 0 50 BDAA Nc1nc(-c2ccc(Cl)cc2)cc(=O)[nH]1 20478935 HOGLZZHXSGMSBN-UHFFFAOYSA-N 221.647 1.673 0 50 BDAA C[C@]12N=NC[C@@H]1C(=O)N(c1ccccc1F)C2=O 4721441 WKPQSVOPHWDROS-KRTXAFLBSA-N 247.229 1.540 0 50 BDAA Cc1ncc(NC(=O)c2cnn3c2CCC3)s1 333530776 IXKCTYJFAQEYCT-UHFFFAOYSA-N 248.311 1.847 0 50 BDAA Cc1cc(C)nc(NC(=O)CCC(=O)O)c1 8548812 FZYZPYXIQMRJJF-UHFFFAOYSA-N 222.244 1.502 0 50 BDAA CN(C)C1CN(C(=O)[C@@H]2CCC[C@@H](F)C2)C1 335537696 AEQQPWJFPJRELC-NXEZZACHSA-N 228.311 1.287 0 50 BDAA CC(=O)O[C@]12O[C@H]3[C@@H]4[C@H]5C[C@H]([C@@H]41)[C@H]1[C@H]2[C@H]3[C@H]51 241653306 PUABQNYIHUDNFT-SNXRXIGJSA-N 218.252 1.032 0 50 BDAA CN[C@H]1CCCN(C(=O)CCc2ccncc2)C1 132606031 VSMPTMBOMISOEF-ZDUSSCGKSA-N 247.342 1.225 0 50 BDAA O=C1COc2c(F)cc(Br)cc2N1 45328790 LMBVTDHVXJAUKM-UHFFFAOYSA-N 246.035 1.919 0 50 BDAA Fc1ccnc(I)c1 143243634 RAYWBYPDBZTCQE-UHFFFAOYSA-N 222.988 1.825 0 50 BDAA Clc1ncnc(N2CCOCC2)c1Cl 238574417 KSSUZXBSDYARED-UHFFFAOYSA-N 234.086 1.620 0 50 BDAA CC(C)(C)OC(=O)N1CC(C(C)(C)N)C1 147006437 JSBUPLLZKZGROS-UHFFFAOYSA-N 214.309 1.591 0 50 BDAA Cc1noc([C@@H](c2cccnc2)N2CCCC2)n1 95388703 RJKQMYBCIRLBTB-GFCCVEGCSA-N 244.298 1.958 0 50 BDAA CCCN(Cc1nnc(C)o1)Cc1nccn1C 244678702 IIPITWGKAROCJA-UHFFFAOYSA-N 249.318 1.524 0 50 BDAA CC(C)(C)OC(=O)N1CCC[C@H]([C@H]2C[C@@H]2N)C1 259218182 JTZPMOKTICLZRH-AXFHLTTASA-N 240.347 1.981 0 50 BDAA C=CC(=O)Nc1cc([C@H]2CCCOC2)nn1C 863971288 NBNFSTFJISZGDN-VIFPVBQESA-N 235.287 1.439 0 50 BDAA Cc1ccc(NC(=O)[C@H](C)C(=O)O)cn1 165632189 BAPVFCISZDLCPL-ZETCQYMHSA-N 208.217 1.049 0 50 BDAA C=CC(=O)N1[C@H](C(F)(F)F)CC[C@@H]1C(=O)O 1875366709 ZSCPJMXZFXAZLT-RITPCOANSA-N 237.177 1.179 0 50 BDAA C=CC(=O)NCc1cccc2nsnc12 1875367457 DGXWROSVOKJYJZ-UHFFFAOYSA-N 219.269 1.494 0 50 BDAA CCOc1cc([C@H](N)C(=O)O)ccc1OC 72196335 RSHMDDPZZGLVAD-JTQLQIEISA-N 225.244 1.178 0 50 BDAA in-vitro CCOCCc1nc(-c2ccncc2)n[nH]1 1775986711 PKKPPXDRQSLSOU-UHFFFAOYSA-N 218.260 1.446 0 50 BDAA COC(=O)/C=C/C(C)(C)NCc1cccnc1C 1775991860 WHJRYZYTSHBQHY-BQYQJAHWSA-N 248.326 1.987 0 50 BDAA C[C@H]1CCN(c2ncc(F)cn2)CCS1 276963908 VTZJFGBUJXQNEA-QMMMGPOBSA-N 227.308 1.948 0 50 BDAA CCc1nc(CN2[C@@H](C)CC(O)C[C@@H]2C)no1 170089142 OSUFUNNCSPFTRW-IUCAKERBSA-N 239.319 1.366 0 50 BDAA CC(=O)NCc1ccc(C(=O)O)cc1F 1589145974 MHEGCJDIJNFSQV-UHFFFAOYSA-N 211.192 1.160 0 50 BDAA Cc1ncn(C)c1C(=O)NCc1ccoc1 170607957 FXQXEQAQGFLWNC-UHFFFAOYSA-N 219.244 1.252 0 50 BDAA CCN1CC(=O)N[C@@H]1c1ccc2c(c1)CCO2 189873362 FJHDLUSVCRIPLV-ZDUSSCGKSA-N 232.283 1.072 0 50 BDAA CCOC(CN1CC[C@@H](C)[C@@H](O)C1)OCC 221862644 KROHTBUACNHGNK-MNOVXSKESA-N 231.336 1.088 0 50 BDAA C[C@H]1CO[C@H](C)CN1C(=O)C[C@@H]1C=CCC1 225218580 QQXRBHQEWCCXGW-QJPTWQEYSA-N 223.316 1.979 0 50 BDAA Cc1ccoc1C(=O)Nc1cccc(CO)n1 195577486 FHOGQKIVTUHOGP-UHFFFAOYSA-N 232.239 1.728 0 50 BDAA COC(=O)[C@H]1CC(=O)N(c2ccc(OC)cc2)C1 322957 WSZMKQFUWQHLIJ-VIFPVBQESA-N 249.266 1.221 0 50 BDAA in-vitro COCCNC(=O)/C=C/c1cccs1 2086474 NWTHUWJUTAZMTP-SNAWJCMRSA-N 211.286 1.524 0 50 BDAA COC(=O)c1cnc(O)c2ccsc12 116342683 ZHPGTQXSUVAHIB-UHFFFAOYSA-N 209.226 1.789 0 50 BDAA O=C(O)C1CCN(C(=O)c2ccncc2)CC1 12926565 PGQVNJCDBHHSMK-UHFFFAOYSA-N 234.255 1.018 0 50 BDAA in-vitro Cc1nsc(NCCN(C)c2ccccn2)n1 1615585842 MLXLOXUJSRGHBP-UHFFFAOYSA-N 249.343 1.790 0 50 BDAA CC[C@]12C[C@H]1CN(C(=O)c1n[nH]c3c1CCC3)C2 1772808161 HLOPUGSXRASPPF-LKFCYVNXSA-N 245.326 1.771 0 50 BDAA CCc1nc2ccccc2n1CC(=O)NC1CC1 14796790 JOGDDCPUBGXZEW-UHFFFAOYSA-N 243.310 1.877 0 50 BDAA COc1ccc(CN2CCN(C)CC2)cc1 19359538 VRBZXMTXVNIWQC-UHFFFAOYSA-N 220.316 1.443 0 50 BDAA O=Cc1c(Cl)nc2ccccn2c1=O 61484 VHLHXLJSHPMFCL-UHFFFAOYSA-N 208.604 1.160 0 50 BDAA in-vitro O=C(Nc1ccccc1O)C1CCNCC1 4218722 UDJHELFEUYWSPI-UHFFFAOYSA-N 220.272 1.330 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CCC[C@@H](C(N)=O)C1 14989083 APFUDGDIIFSTSD-MRVPVSSYSA-N 228.292 1.119 0 50 BDAA in-vitro CC(C)(C)OC(=O)Nc1nc(C(N)=O)co1 1857783649 JFASQPUKSXXJJD-UHFFFAOYSA-N 227.220 1.121 0 50 BDAA NC[C@]1(c2ccccc2)CCCC(=O)N1 1857783896 KGMIYCOXSBVHDF-LBPRGKRZSA-N 204.273 1.141 0 50 BDAA O=C(NOCC(F)(F)F)c1ccccc1 135208385 ZBCHDVZICFDLKW-UHFFFAOYSA-N 219.162 1.910 0 50 BDAA O=C(NCc1cccc(CO)c1)[C@H]1CC12CC2 421785769 LKHUJKRKDKIZQB-GFCCVEGCSA-N 231.295 1.595 0 50 BDAA O=C1NCCC[C@H]1N1CCC2(CCCC2)CC1 335163671 AECANVSNWGLKRR-GFCCVEGCSA-N 236.359 1.921 0 50 BDAA Cn1ccnc1CN1CC(F)(F)C(F)(F)C1 335591226 PDVDADGRBCBPSL-UHFFFAOYSA-N 237.200 1.506 0 50 BDAA O=C(N[C@@H]1CCC[C@H]1O)C1(CF)CCC1 335563968 DIAANWDXCFVKMV-RKDXNWHRSA-N 215.268 1.156 0 50 BDAA N=c1[nH]c2ccccc2cc1C(=O)NC1CC1 2325815819 PAQAJEHNIPEODT-UHFFFAOYSA-N 227.267 1.540 0 50 BDAA c1cnc2nc(NC[C@H]3CCCO3)ccc2n1 111140919 ZTDNOJABWZMHSB-SECBINFHSA-N 230.271 1.616 0 50 BDAA c1ccc(CNc2ncnc3[nH]cnc23)cc1 43479 NWBJYWHLCVSVIJ-UHFFFAOYSA-N 225.255 1.965 0 50 BDAA endogenous,in-man CC1CCN(C(=O)[C@H]2CCCNC2)CC1 4287444 WKILQTXHVFGERV-NSHDSACASA-N 210.321 1.245 0 50 BDAA COc1cc2c(cc1C[C@H](C)N)OCO2 6020981 GPVJAXJRAZVITB-ZETCQYMHSA-N 209.245 1.314 0 50 BDAA in-vitro O=C(NC1CC1)c1ccc(-n2cnnc2)cc1 6701681 KGHNIVZVWBBACX-UHFFFAOYSA-N 228.255 1.160 0 50 BDAA CCCCNc1c(NCCCC)c(=O)c1=O 100317170 NWLXKYLHHGQCFL-UHFFFAOYSA-N 224.304 1.707 0 50 BDAA CCN1CCN(C[C@H]2C[C@H]3C=C[C@H]2C3)CC1 100416520 PDGVEKQRRLWLAS-MELADBBJSA-N 220.360 1.836 0 50 BDAA O=C(O)c1cc(C(=O)O)nc(C(F)(F)F)c1 309219025 NFUZPTYUYMCJCW-UHFFFAOYSA-N 235.117 1.497 0 50 BDAA Cc1nccn1C[C@@](C)(O)C(F)(F)F 282005070 WPOYWQUGRNKZGJ-SSDOTTSWSA-N 208.183 1.505 0 50 BDAA O=C(c1cc(F)cc(F)c1)N1CCNCC1 21953285 VAPNINRCIQNTDD-UHFFFAOYSA-N 226.226 1.010 0 50 BDAA CCCCSc1ncccc1S(N)(=O)=O 2027597 VDNQLNHHOPJWQI-UHFFFAOYSA-N 246.357 1.621 0 50 BDAA O=C1Nc2ccccc2C12CCOCC2 32010151 DRLCYGPZVJLECD-UHFFFAOYSA-N 203.241 1.687 0 50 BDAA O=C(Nc1cccc(F)c1)c1cccnn1 4721915 NXENPBDFZXXUMT-UHFFFAOYSA-N 217.203 1.868 0 50 BDAA CC(C)c1noc(N(C)C2CC(N)C2)n1 333923054 RXYLUEQTVAEDCO-UHFFFAOYSA-N 210.281 1.119 0 50 BDAA CNC(=O)c1ccc(OC(F)F)c(F)c1 334341410 JCPWIFVIKOBFGR-UHFFFAOYSA-N 219.162 1.787 0 50 BDAA C[C@@]1(F)CCN(C(=O)NCc2ccoc2)C1 335278262 CSANZOHJMGEMHC-LLVKDONJSA-N 226.251 1.923 0 50 BDAA O=C(Nc1ccc(F)cn1)[C@@H]1CCSC1 335876640 SUUHTAGQNYGTFW-SSDOTTSWSA-N 226.276 1.912 0 50 BDAA CCCCNCC(=O)c1ccc(O)cc1 71782911 LWKIOSJNIUDMLT-UHFFFAOYSA-N 207.273 1.965 0 50 BDAA CCOc1cncc(NC[C@H](C)C[C@H](C)O)n1 242183857 XCMJGPSWNJXBEE-ZJUUUORDSA-N 239.319 1.694 0 50 BDAA O=C1CNc2cc(Br)ccc2N1 76887631 AFHCUZXZHPMRQJ-UHFFFAOYSA-N 227.061 1.813 0 50 BDAA in-vitro CN(C)CCN(CCCN)Cc1cccs1 45796281 YHPWVXAEUWWEPK-UHFFFAOYSA-N 241.404 1.461 0 50 BDAA CN1CC(=O)Nc2ccc(Cl)cc2C1 141847673 ZTFNKZQRPPMCSM-UHFFFAOYSA-N 210.664 1.724 0 50 BDAA C[C@@H]1CN(Cc2ncc[nH]2)C[C@@]1(O)C1CCC1 91657259 WJOBAIXLJASPDK-MFKMUULPSA-N 235.331 1.393 0 50 BDAA CC(C)c1nnc(CNC(=O)c2ccco2)n1C 183499161 ICVBERNTGMYXNJ-UHFFFAOYSA-N 248.286 1.462 0 50 BDAA CO[C@]1(C)C[C@H](N[C@H]2CCN(C)C2=O)C1(C)C 358154297 NPUCIVQCQQHTLE-OUJBWJOFSA-N 240.347 1.010 0 50 BDAA CCCn1ncnc1[C@@H](C)NC(=O)CSC 534675675 NNQMWJXLKBWHBC-MRVPVSSYSA-N 242.348 1.228 0 50 BDAA c1c[nH]c(CN2CCC[C@H](c3ncc[nH]3)C2)n1 267426930 LPDCNYBBEJRESN-JTQLQIEISA-N 231.303 1.512 0 50 BDAA CC(C)n1ccnc1CNC(=O)c1ccon1 534581111 AWOLPBURKJLKGN-UHFFFAOYSA-N 234.259 1.382 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H](O)C1(C)C 710676220 WDNPDFRFBLSJBI-ZETCQYMHSA-N 201.266 1.377 0 50 BDAA CC[C@H]1CCC(=O)C[C@@H]1N1CCCC1=O 725363223 ZJVDIJVEWQICQV-ONGXEEELSA-N 209.289 1.757 0 50 BDAA Cc1nc(C)c(-c2ncnn2CC(C)(C)O)o1 825268456 AYHCRHNUHLHPCW-UHFFFAOYSA-N 236.275 1.321 0 50 BDAA CC(C)Oc1ccc(CC(=O)O)cc1N 675067601 KMRFTKRVXWORIW-UHFFFAOYSA-N 209.245 1.683 0 50 BDAA CCC[C@H]1C=CCN1C(=O)Cn1nc(C)cc1N 952985790 HEMZQWOVAYUCEF-NSHDSACASA-N 248.330 1.341 0 50 BDAA COc1cccc(C)c1C(=O)N1CCC[C@H](N)C1 952991086 MBZBGCNODJVPRX-NSHDSACASA-N 248.326 1.567 0 50 BDAA C[C@H](NS(=O)(=O)N(C)C)[C@@H]1C[C@H]2CC[C@H]1C2 244337108 XRISHERXSJFUAE-NAKRPEOUSA-N 246.376 1.207 0 50 BDAA Cc1nnc(CN[C@H](C)[C@@H]2CCCO2)o1 170594699 MPYKVIYQPMBFFG-APPZFPTMSA-N 211.265 1.035 0 50 BDAA CO[C@H]1CN(C(=O)CCSC)CC[C@@H]1C 187744664 ISHZPHLKKYGLKZ-UWVGGRQHSA-N 231.361 1.623 0 50 BDAA C[C@H]1C[C@@H](CO)N(C(=O)OC(C)(C)C)C1 95629912 MTGCHOAIXJTLDT-IUCAKERBSA-N 215.293 1.624 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CCn2nc(N)cc21 95803947 ADIJNFTZGYFOQV-UHFFFAOYSA-N 224.264 1.220 0 50 BDAA in-vitro O=C(O)c1ccnc(OC(F)(F)F)c1 98213918 PGAJZMZZYBMULE-UHFFFAOYSA-N 207.107 1.678 0 50 BDAA in-vitro O=C1[C@H]2C[C@@H]2C(=O)N1Cc1ccccc1 100004239 JEISWFNRNZRSHM-UWVGGRQHSA-N 201.225 1.192 0 50 BDAA in-vitro COCCCn1cc(-c2cccc(OC)n2)nn1 641022986 ICUPMIXQWJYLLK-UHFFFAOYSA-N 248.286 1.385 0 50 BDAA Cc1n[nH]cc1CN[C@@H]1CCN2CCCC[C@@H]12 223931359 DOAGEVJWXYLRKG-OLZOCXBDSA-N 234.347 1.435 0 50 BDAA C=CC(=O)N1CCN(C)c2cc(F)ccc21 791376393 LHODLMFETOZLSW-UHFFFAOYSA-N 220.247 1.795 0 50 BDAA CCCN1CCOc2ccccc2[C@@H]1C(=O)O 903926067 CUWPMVMCKSITHM-GFCCVEGCSA-N 235.283 1.917 0 50 BDAA c1cn(C[C@H]2CCCOC2)c(-c2cnc[nH]2)n1 1875251478 NMMBGEQUBRNXNJ-SNVBAGLBSA-N 232.287 1.700 0 50 BDAA CNCCCNC(=O)c1ccc(Cl)c(C)c1 121744030 GHSUGBDBIKGAIA-UHFFFAOYSA-N 240.734 1.988 0 50 BDAA CC(C)(C)OC(=O)NC[C@@]12CNC[C@@H]1C2 15021975 UIYMGRQQGQOESZ-GZMMTYOYSA-N 212.293 1.121 0 50 BDAA in-vitro CC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1 16123721 DXJOJUNLMJMJSN-SECBINFHSA-N 214.309 1.605 0 50 BDAA in-vitro CO[C@@]1(C)CCN(c2nc(C)cc(O)n2)C1 1615054565 JMJXEABQBVZXMF-NSHDSACASA-N 223.276 1.106 0 50 BDAA CC(C)(O)[C@H](NCc1ccccc1)C(=O)O 145887524 RUSUZMYXBIGTLN-SNVBAGLBSA-N 223.272 1.000 0 50 BDAA in-vitro CC(C)(C)OC(=O)N[C@@H]1C=C[C@H](C(=O)O)C1 2558243 WOUNTSATDZJBLP-JGVFFNPUSA-N 227.260 1.540 0 50 BDAA in-vitro CCC[C@@H]1C[C@@H]1NC(=O)Nc1cnns1 252496516 PKFQAZSMQNKIBN-RQJHMYQMSA-N 226.305 1.848 0 50 BDAA COc1ccnc(N2CCC[C@@H](CO)CC2)n1 293978838 IHJTVHMSUXICMG-SNVBAGLBSA-N 237.303 1.084 0 50 BDAA C[C@H](N[C@@H]1CCC[C@H]1C)c1nnnn1C 309019064 VXGJRRYXKWLUHL-HRDYMLBCSA-N 209.297 1.049 0 50 BDAA Cc1nc(CN(C)Cc2ncon2)sc1C 670440774 MDVBHBMHHSVJCT-UHFFFAOYSA-N 238.316 1.775 0 50 BDAA O=C1CCC(=O)N1c1cccc(Cl)c1 31536 NZLHBSYWLCUPSL-UHFFFAOYSA-N 209.632 1.993 0 50 BDAA NC(=O)c1ccccc1NC(=O)c1ccco1 178535 CMSLCRUYTJMHKS-UHFFFAOYSA-N 230.223 1.631 0 50 BDAA O=C(NCc1ccccn1)C1CCCC1 362458 ZEMDWQVSXYFUEU-UHFFFAOYSA-N 204.273 1.888 0 50 BDAA Nc1ccccc1C(=O)Nc1ccccn1 389147 HNCOYXQCGOWJAW-UHFFFAOYSA-N 213.240 1.916 0 50 BDAA COc1ccc([C@@](C)(O)C(=O)O)cc1Cl 395734 BBOQNELEJLKTML-SNVBAGLBSA-N 230.647 1.641 0 50 BDAA CNC(=O)c1cc2ccc(OC)cc2oc1=O 528645 RVPWBHJNGZGABV-UHFFFAOYSA-N 233.223 1.161 0 50 BDAA O=Cc1cc(O)ccc1Br 1857510 SCRQAWQJSSKCFN-UHFFFAOYSA-N 201.019 1.967 0 50 BDAA in-vitro O=C(O)CCN(CCC(=O)O)c1ccccc1 2023071 DVHDYXZJJHYSPU-UHFFFAOYSA-N 237.255 1.442 0 50 BDAA CNC(=O)C(=O)Nc1ccc(Cl)cc1 2025838 FOBGRSUOZVVJLY-UHFFFAOYSA-N 212.636 1.025 0 50 BDAA OCC1CCN(Cc2ccccn2)CC1 2563774 BHICTEOWOQBSSN-UHFFFAOYSA-N 206.289 1.286 0 50 BDAA N[C@@H](Cc1cc(Cl)ccc1Cl)C(=O)O 3679845 SDKIMTATYJGPBJ-QMMMGPOBSA-N 234.082 1.948 0 50 BDAA O=C(O)CNC(=O)c1sccc1Cl 4542618 RFGHOYMAQFIMJB-UHFFFAOYSA-N 219.649 1.216 0 50 BDAA CCC(CC)[C@@H]1N[C@H](C(=O)O)CS1 4829952 HHUQBDKRKKAATQ-JGVFFNPUSA-N 203.307 1.538 0 50 BDAA Cc1cncnc1-c1noc(-c2cnccn2)n1 225597486 IBRFQQOKDKNJSS-UHFFFAOYSA-N 240.226 1.292 0 50 BDAA O=C(O)C[C@H]1C(=O)Nc2nc3ccccc3n21 8701461 DZTIUSDFLLKCCE-QMMMGPOBSA-N 231.211 1.004 0 50 BDAA COc1ccc(C(=O)C(C)(C)N)cc1OC 58327433 KQKJAUXYYFDVBD-UHFFFAOYSA-N 223.272 1.624 0 50 BDAA Cc1ccc(-c2cc(=O)n3nc(C)nc3[nH]2)cc1 100420957 WXGASQQPBLUCSK-UHFFFAOYSA-N 240.266 1.701 0 50 BDAA C[C@@H](c1nc(-c2cccnc2)n[nH]1)n1cncn1 65386455 RZSCBBZSIWDJTC-QMMMGPOBSA-N 241.258 1.068 0 50 BDAA O=C1c2ccccc2C(=O)N1CCn1cccn1 34338672 HJJKOBITSBBKBP-UHFFFAOYSA-N 241.250 1.179 0 50 BDAA CC(=O)NCc1cc(C)c(CNC(C)=O)cc1C 37631953 STQPFXJWELQPSZ-UHFFFAOYSA-N 248.326 1.576 0 50 BDAA Cn1c(SCc2ccccc2)nc(N)cc1=O 2231334 KVFLVVCMQSAHOU-UHFFFAOYSA-N 247.323 1.655 0 50 BDAA C[C@@H]1C[C@@H](N)CN1C(=O)OC(C)(C)C 39084846 RDMVVTNPIKHJHP-HTQZYQBOSA-N 200.282 1.343 0 50 BDAA CC1(C)[C@@H](C(=O)O)[C@@H]1C(=O)Nc1ccccc1O 34926295 DXAGQZHCBYSYJF-NXEZZACHSA-N 249.266 1.688 0 50 BDAA C[C@H]1CN2Cc3ccccc3C[C@H]2CN1 72233306 YYAJPUFVQUKQKT-GWCFXTLKSA-N 202.301 1.405 0 50 BDAA C[C@@H]1C[C@H]1NC(=O)c1cncnc1C1CC1 333178339 LDJCSXQVIQYQPF-GMSGAONNSA-N 217.272 1.492 0 50 BDAA O[C@@H]1[C@@H]2CC[C@H]1N(Cc1ccccc1)C2 37263079 GRNDIXAFZQOWOE-JHJVBQTASA-N 203.285 1.642 0 50 BDAA Cc1ccccc1[C@H](C)NS(C)(=O)=O 70225026 XWPQNFFZYLVWJS-VIFPVBQESA-N 213.302 1.605 0 50 BDAA Cc1cccc([C@H]2CCCN2C(=O)[C@H](C)N)n1 157547814 FKUGJVBUFUXKJF-CMPLNLGQSA-N 233.315 1.401 0 50 BDAA CC[C@H](CN(C)C)Nc1cc(C)nc2ccnn12 72463455 INCPCYNQGRUPAQ-LLVKDONJSA-N 247.346 1.790 0 50 BDAA CC1=C(C(=O)N2CC[C@@H](C(=O)O)[C@H]2C)CCC1 263216668 PSMHPFMWZPBVJO-MWLCHTKSSA-N 237.299 1.808 0 50 BDAA OCC1(c2ccc(Br)cc2)COC1 40443022 QWACCRJECGGDBD-UHFFFAOYSA-N 243.100 1.709 0 50 BDAA CC(C)c1nc(NCc2ccnn2C)n(C)n1 162333689 CBNZHRAFMRTNIC-UHFFFAOYSA-N 234.307 1.284 0 50 BDAA O=C(C[C@H]1CCCOC1)NCCc1cccnc1 192524949 VJORHWPJHFBPPR-CYBMUJFWSA-N 248.326 1.557 0 50 BDAA C=C=CCNC(=O)c1nc(C2CC2)no1 585137133 JRZSKOOLQCDLCR-UHFFFAOYSA-N 205.217 1.018 0 50 BDAA Cn1cc2ncn(Cc3cccs3)c(=O)c2n1 584887666 QLRNXIYLKKGPMY-UHFFFAOYSA-N 246.295 1.240 0 50 BDAA O=C(NCC[C@@H]1C[C@@H]2C=C[C@H]1C2)Nc1cnn[nH]1 1875304576 OFURTBMJQYADKF-KXUCPTDWSA-N 247.302 1.529 0 50 BDAA C[C@H](O)CNCc1nc(Cl)cs1 877120907 KJJZNVCLSSSVDP-YFKPBYRVSA-N 206.698 1.267 0 50 BDAA C[C@@H](c1cnn(C)c1)c1nc(-c2cc[nH]n2)no1 952993150 NMAFCRBVBDKUPB-ZETCQYMHSA-N 244.258 1.345 0 50 BDAA O=C(O)COCc1cc(Cl)ccn1 958528601 RCTMHCRKQATGRD-UHFFFAOYSA-N 201.609 1.336 0 50 BDAA C[C@H]1CCN(Cc2ccccc2)C[C@H]1N 168573386 UMKXOVBYIBQJBM-WCQYABFASA-N 204.317 1.856 0 50 BDAA in-vitro CNC(=O)c1ccccc1OCC[C@@H]1CCCO1 189241246 UDHZVYOCUOXYCK-NSHDSACASA-N 249.310 1.994 0 50 BDAA COC(=O)C(=O)CC(=O)c1ccccc1F 100020278 FJWAJGTYVMQLHP-UHFFFAOYSA-N 224.187 1.141 0 50 BDAA in-vitro C/C=C(\C)C(=O)O[C@H](C)CCN1CCCC1=O 222008244 XAHMZTGLILZVSD-LLMHMKPQSA-N 239.315 1.897 0 50 BDAA COC(=O)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1 323409 YTJWOGDOCWTOTL-MRVPVSSYSA-N 237.230 1.352 0 50 BDAA in-vitro CCOC(=O)C=C1CCC2(CC1)OCCO2 1631827 UIWISFUVNHCOBJ-UHFFFAOYSA-N 226.272 1.793 0 50 BDAA in-vitro O=C(NC[C@@H]1C[C@@H]1C(=O)O)c1ccc(Cl)o1 715257150 TWXDXINLAJQCRU-WDSKDSINSA-N 243.646 1.384 0 50 BDAA c1cc(C2CN(CC[C@@H]3COCCO3)C2)ccn1 1800410767 ZXFJXQKYYKXLIJ-CQSZACIVSA-N 248.326 1.286 0 50 BDAA C=CC(=O)N1CC[C@@](C(=O)O)(c2ccccc2)C1 1614423158 HYPAHTQVSKDVGR-AWEZNQCLSA-N 245.278 1.427 0 50 BDAA O=c1cc(CO)n(O)cc1OCc1ccccc1 206042661 WXDZAAMYPHQHOA-UHFFFAOYSA-N 247.250 1.157 0 50 BDAA COC(=O)[C@H]1CC(=O)N(c2ccccc2)C1 50102 OIAHHVOKOCPNJP-VIFPVBQESA-N 219.240 1.213 0 50 BDAA in-vitro O=C(NC1CC1)c1cncc(Br)c1 139774 SYKDJEARKMRQGE-UHFFFAOYSA-N 241.088 1.736 0 50 BDAA in-vitro COCC(=O)NCc1ccccc1Cl 458182 WXDMQJXQBZBMDJ-UHFFFAOYSA-N 213.664 1.603 0 50 BDAA CC(C)[C@@H]1C[C@@](C(=O)O)(n2ccnc2)CCO1 1776006971 CZPRQIUABRVZSL-JQWIXIFHSA-N 238.287 1.498 0 50 BDAA C[C@@H]1CCC[C@@H](C(=O)NC[C@]2(O)CCOC2)C1 225510102 XWQNRNVKIMNKSN-NQBHXWOUSA-N 241.331 1.080 0 50 BDAA C[C@@H]1COC[C@@H]1N[C@@H]1c2ccccc2C[C@H]1O 925248135 QTOBGXCOQGAMAV-GJQVQUKXSA-N 233.311 1.269 0 50 BDAA CC(=O)N1CC[C@H](N(C)C(=O)c2[nH]ccc2C)C1 936281355 ZPTSQFMITZLTBS-NSHDSACASA-N 249.314 1.016 0 50 BDAA O=C(c1cccc(F)c1F)N1CCOCC1 36446 CODUWGGYIDMCLK-UHFFFAOYSA-N 227.210 1.437 0 50 BDAA CNC(=O)CCC(=O)Nc1ccc(C)cc1C 1197074 NJYAUBCNVGYSQI-UHFFFAOYSA-N 234.299 1.768 0 50 BDAA O=C(O)[C@@H]1CCc2nc(Cl)nc(Cl)c2C1 1602804 IGTFBKKBTPDJCU-SCSAIBSYSA-N 247.081 1.973 0 50 BDAA N[C@@H](CCSCc1ccccc1)C(=O)O 2035154 KIPDMPPOTUGMPW-JTQLQIEISA-N 225.313 1.722 0 50 BDAA in-vivo COc1cc(-c2nc(-n3ccnc3)n[nH]2)ccn1 2356170791 SPSYAHFWUOFTOH-UHFFFAOYSA-N 242.242 1.061 0 50 BDAA Cc1nnc(C)n1-c1ccccc1C(=O)O 4344101 DZFUZPRUJIVZBA-UHFFFAOYSA-N 217.228 1.582 0 50 BDAA O=C1C2CCN(CC2)[C@H]1Cc1ccccc1O 55202067 OKDLAMMIKZVDRP-LBPRGKRZSA-N 231.295 1.598 0 50 BDAA biogenic COC(=O)c1cccn(-c2ccccc2)c1=O 115314933 XMYPFXMZSPVINW-UHFFFAOYSA-N 229.235 1.624 0 50 BDAA CCOC(=O)c1n[nH]c(C(=O)OCC)c1C 143959799 URRLMKSFDQSKEX-UHFFFAOYSA-N 226.232 1.072 0 50 BDAA O=C(NCCN1CCCC1)c1cccs1 4476149 MEUKGVCYMSPJBG-UHFFFAOYSA-N 224.329 1.574 0 50 BDAA CN(C)c1nc(N(C)C)c2ccccc2n1 39194008 GPBKZMDZTHHJKK-UHFFFAOYSA-N 216.288 1.762 0 50 BDAA Nc1ccc(C=O)c(Br)c1 70042647 AGFVRMKCYRWLJD-UHFFFAOYSA-N 200.035 1.844 0 50 BDAA COC[C@H](C)NCCc1nncn1C(C)C 129657504 CCKWGHLNNWSKJY-JTQLQIEISA-N 226.324 1.026 0 50 BDAA CC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1[C@@H]1CNC[C@@H]12 215654103 QJZVNVXPXCKEEX-DTIDVZRVSA-N 238.331 1.604 0 50 BDAA C[C@H](NC(=O)[C@H](C)n1ccnc1)c1cnn(C)c1 32541651 SITFHXJFFRQTFF-UWVGGRQHSA-N 247.302 1.055 0 50 BDAA O=C(N[C@@H]1CCCC[C@H]1F)c1cc[nH]n1 335213714 NCNAZNMCOWXFOD-HTQZYQBOSA-N 211.240 1.420 0 50 BDAA O=C(c1cccc(C(F)F)c1)N1CC(O)C1 177990210 GFRFKMJXDHDKDQ-UHFFFAOYSA-N 227.210 1.441 0 50 BDAA CC(C)CS(=O)(=O)c1ccc(O)cc1 142095469 LRSOIINFIJUUMK-UHFFFAOYSA-N 214.286 1.822 0 50 BDAA COC(=O)c1cc(C(F)(F)F)cnc1O 238343497 IHEIGXVJDBWJBT-UHFFFAOYSA-N 221.134 1.593 0 50 BDAA CCCn1ccnc1CNC(=O)CSCC 534648394 PYGVVJPXRFUIMO-UHFFFAOYSA-N 241.360 1.662 0 50 BDAA CCn1nccc1-c1nc(C)ccc1C(N)=O 534662597 QNWOBAFSCSLNEZ-UHFFFAOYSA-N 230.271 1.372 0 50 BDAA C[C@H](N)Cn1ccnc1-c1ccccn1 1940196020 DFCXYCRAHSUCJY-VIFPVBQESA-N 202.261 1.292 0 50 BDAA CCc1nc(NCc2sccc2C)n[nH]1 585139137 ICSSQSYHYADAKV-UHFFFAOYSA-N 222.317 2.349 0 50 BDAA CCC(O)(CC)[C@@H](N)c1ccns1 958527859 GUBBDAPIBXFSQC-QMMMGPOBSA-N 200.307 1.694 0 50 BDAA O=S(=O)(Cc1ccccc1F)N1CCCC1 16576956 KQSDMOHFYMRFLK-UHFFFAOYSA-N 243.303 1.751 0 50 BDAA C=CC(=O)NCc1ccc(-c2noc(C)n2)cc1 1776005303 GVMVZBBKOMSTCO-UHFFFAOYSA-N 243.266 1.847 0 50 BDAA C=CC(=O)NC1(C(N)=O)CCC(C)(C)CC1 1776000221 PPJKYAPMBLDABL-UHFFFAOYSA-N 224.304 1.113 0 50 BDAA C[C@H](c1cccnc1)N1CCC(=O)NC1=O 86785519 MNLCIFUNSUUDSQ-MRVPVSSYSA-N 219.244 1.085 0 50 BDAA C[C@@H]1COCC[C@H]1Nc1ncccc1C(=O)O 304226805 PTJXWUFEGIAJQS-PSASIEDQSA-N 236.271 1.617 0 50 BDAA CC(C)CN1CCC2(CC1)NCCc1[nH]cnc12 65385370 VZSKTDBJVKZINK-UHFFFAOYSA-N 248.374 1.503 0 50 BDAA CC[C@H]1C(=O)NCCN1C[C@@](C)(OC)C1CC1 585117660 QFMNRFFOZMXUSK-WCQYABFASA-N 240.347 1.012 0 50 BDAA CCCCCOCC(=O)NCCc1cnoc1 585128086 RKWCODWLPDKQCJ-UHFFFAOYSA-N 240.303 1.540 0 50 BDAA CCCc1cnc(N(C)CC(C)(C)CO)nc1 1506421646 SVSAGGHSAAPGDR-UHFFFAOYSA-N 237.347 1.884 0 50 BDAA CC(=O)c1cccc(NS(C)(=O)=O)c1 93589 UTNQCUWLQFFFSL-UHFFFAOYSA-N 213.258 1.261 0 50 BDAA in-vitro COc1cc(C(C)=O)cc(OC)c1OC 57170 VUGQIIQFXCXZJU-UHFFFAOYSA-N 210.229 1.915 0 50 BDAA biogenic,in-vitro CCOc1ccc(N2C[C@@H](C(=O)O)CC2=O)cc1 317464 ZKFRIZLJBPRXKI-VIFPVBQESA-N 249.266 1.523 0 50 BDAA in-vitro CC[C@@H](CO)NC(=O)c1ccccc1F 408620 SASFWGKYKROEFG-QMMMGPOBSA-N 211.236 1.326 0 50 BDAA O=C(O)CN1CC[C@H](c2ccccc2)C1 19088069 ACXOIDBFMZDERH-NSHDSACASA-N 205.257 1.561 0 50 BDAA in-vitro Clc1ccc2nnc([C@H]3CCCO3)n2n1 34962807 HURZYRQDOKOZMA-ZCFIWIBFSA-N 224.651 1.629 0 50 BDAA in-vitro CCC1(O)CN(c2ncncc2Cl)C1 163709305 ZLFLNKBTEZBFOU-UHFFFAOYSA-N 213.668 1.091 0 50 BDAA N=C(N)NC(=O)c1ccc(Cl)c2occc12 2325840600 HUIHPHTXWFUXIU-UHFFFAOYSA-N 237.646 1.709 0 50 BDAA O=C(O)CCSc1n[nH]c(=S)s1 5822495 GJIWVACHHXLDQV-UHFFFAOYSA-N 222.316 1.767 0 50 BDAA Cc1ccc(C)c(S(=O)(=O)n2cccn2)c1 11614086 UTTSDFRNSOPSFX-UHFFFAOYSA-N 236.296 1.737 0 50 BDAA CCCNC(=O)c1c(C)[nH]c(C(=O)O)c1CC 1857532205 QEOCUCFUZUYORE-UHFFFAOYSA-N 238.287 1.724 0 50 BDAA C[C@H](CC(=O)O)CC(=O)N1C[C@H](C)O[C@@H](C)C1 13737163 QUPIUYNKDWUNKQ-GUBZILKMSA-N 243.303 1.123 0 50 BDAA Cc1nnc(=O)[nH]c1NCc1ccccc1 18068306 ZYTKVJJGOZXSTK-UHFFFAOYSA-N 216.244 1.085 0 50 BDAA CN1CCC[C@@H]1[C@H]1CCCN1C(=O)c1ccc[nH]1 248165153 ZNVWMKBJQUROOG-CHWSQXEVSA-N 247.342 1.714 0 50 BDAA COC[C@H](C)C(=O)Nc1cccc(C(=O)O)c1 237234707 VXNLYHAKPJUDBG-QMMMGPOBSA-N 237.255 1.606 0 50 BDAA CN(C)C(=O)CNC(=O)c1sccc1Cl 285145750 XGVHCAQUKLNUCV-UHFFFAOYSA-N 246.719 1.220 0 50 BDAA C[C@@H](N)c1ccc(NC(=O)Cc2cc[nH]n2)cc1 429580121 STBRXBZAFBWQGX-SECBINFHSA-N 244.298 1.611 0 50 BDAA NC(=O)CC1CCN(CC[C@@H]2CC2(F)F)CC1 826835024 CGBOXZWWMPMXFR-SNVBAGLBSA-N 246.301 1.619 0 50 BDAA C[C@@]1(N)CCCC[C@@H]1C(=O)Nc1nccs1 864092696 UHCUABREDFTWMZ-LDYMZIIASA-N 239.344 1.989 0 50 BDAA Cc1nc(N)nc(NCc2c(C)cccc2C)n1 865621144 JZTVDIIASHAGLV-UHFFFAOYSA-N 243.314 1.991 0 50 BDAA OCc1cccc(-c2cnc3cnccn23)c1 2100547653 MMBQTVMSBBQEBV-UHFFFAOYSA-N 225.251 1.889 0 50 BDAA C[C@H]1CCc2[nH]nc(C(=O)N3CCC3)c2C1 895523215 ZAOPELJPOIUDEY-QMMMGPOBSA-N 219.288 1.380 0 50 BDAA c1ccc(-c2nsc(N3CCNCC3)n2)cc1 117404 UMFMHSLRNJBGKO-UHFFFAOYSA-N 246.339 1.615 0 50 BDAA in-vitro COC(=O)c1cc2ccccc2oc1=O 193692 JZAJARGAUOHFCU-UHFFFAOYSA-N 204.181 1.580 0 50 BDAA CCCN1CCC(N2CCC(O)CC2)CC1 279581 HYNPRNJYAOWMSB-UHFFFAOYSA-N 226.364 1.318 0 50 BDAA CS(=O)(=O)Nc1cccc(Cl)c1 383590 YZTNYEJMDCLPNA-UHFFFAOYSA-N 205.666 1.712 0 50 BDAA Cc1cc(C)n(C[C@@H](O)CNCc2ccco2)n1 812236 BBKQXYSANRUXJD-LBPRGKRZSA-N 249.314 1.244 0 50 BDAA COc1ccccc1C(=O)Nc1ccon1 1055664 BLNRZNUCYIDFBB-UHFFFAOYSA-N 218.212 1.936 0 50 BDAA O=S1(=O)Oc2cccc3cccc1c23 1628358 IEIADDVJUYQKAZ-UHFFFAOYSA-N 206.222 1.921 0 50 BDAA O=C(O)c1ccoc1CN1CCCCC1 2575541 SOCSDZWHAFKJTN-UHFFFAOYSA-N 209.245 1.964 0 50 BDAA CN(C)CCOCCOc1ccc(F)cc1 2823291 NBOIMSWBKUCNOY-UHFFFAOYSA-N 227.279 1.783 0 50 BDAA Cc1ccc(CN2CCC(C(N)=O)CC2)o1 4681911 TWFXYKQLVYZDSC-UHFFFAOYSA-N 222.288 1.285 0 50 BDAA NC[C@H]1CCN(Cc2ccccc2F)C1 54956851 LPGFHFDNRSIKNH-SNVBAGLBSA-N 208.280 1.606 0 50 BDAA Nc1cc(NC(=O)c2ccccn2)ccn1 115710257 PNYPOQZYIQJJRD-UHFFFAOYSA-N 214.228 1.311 0 50 BDAA O=C1CC[C@H](CCC(=O)OCc2ccccc2)N1 27556699 DFIPKFMAIKHPTC-GFCCVEGCSA-N 247.294 1.789 0 50 BDAA CC(=O)OCCN1C(=O)[C@@H](C)C=C(C)C=C1C 71787003 NTQWCJNEOMZLAD-JTQLQIEISA-N 237.299 1.878 0 50 BDAA O=c1c(-c2ccccc2)c(O)nc2cnccn12 31560184 BHBLOBRJLDMUNP-UHFFFAOYSA-N 239.234 1.462 0 50 BDAA CC(C)[C@@H]1OCC[C@@H]1C(=O)N1CC(CF)C1 335213761 BHXDFOFOPLBVOC-QWRGUYRKSA-N 229.295 1.475 0 50 BDAA CC1(C(=O)N[C@@H]2CCCC[C@H]2F)COC1 335210465 SSGYDXUZMGUAMT-RKDXNWHRSA-N 215.268 1.420 0 50 BDAA O=C(O)CSC(=S)c1ccc(O)cc1 39243682 KQUSARLKWLRAPY-UHFFFAOYSA-N 228.294 1.886 0 50 BDAA C[C@H](O)c1ccc(-c2cn(CC(=O)O)nn2)cc1 216078696 ZMNDMFYGHUBPTE-QMMMGPOBSA-N 247.254 1.083 0 50 BDAA CC(C)(C(=O)Nc1ncccn1)C(F)F 336059175 ZWIOMXLUMHYUKN-UHFFFAOYSA-N 215.203 1.706 0 50 BDAA CCC(C)(C)NC(=O)CSc1nncn1C 79011988 JZYYVQAXBAHXJM-UHFFFAOYSA-N 242.348 1.212 0 50 BDAA CN(C)Cc1ccc(Br)cn1 132990693 HGRJHRRQFVHPLJ-UHFFFAOYSA-N 215.094 1.906 0 50 BDAA Cc1ccc([C@@H](CCO)Nc2ncncn2)cc1 223515604 ZXRFJSUSNXOBGD-GFCCVEGCSA-N 244.298 1.716 0 50 BDAA Cc1ccc(C(=O)O)nc1Br 95830097 WMNTYVZHTYHFLX-UHFFFAOYSA-N 216.034 1.851 0 50 BDAA C[C@@H]1CN(Cc2cccnc2)C[C@]1(C)O 91690772 YMEXASPVMUKYFA-PWSUYJOCSA-N 206.289 1.284 0 50 BDAA CC(C)CN(C(=O)CCS(C)(=O)=O)C1CC1 97263205 KYBBIDZGLRUBTK-UHFFFAOYSA-N 247.360 1.068 0 50 BDAA CN1C(=O)Cc2c1cc(Cl)nc2Cl 261509007 YZPOAUAEDVPPLI-UHFFFAOYSA-N 217.055 1.907 0 50 BDAA Cc1nc(C)c(C)c(NCCc2ncc[nH]2)n1 534633587 SGYOYMKUEAUTPY-UHFFFAOYSA-N 231.303 1.780 0 50 BDAA Cc1nonc1CN[C@@H](C)CCn1ccnc1C 584886002 WMEHZZQIVBPWRK-VIFPVBQESA-N 249.318 1.451 0 50 BDAA CCn1cc(C(=O)NCc2ccc(F)cc2)nn1 685944861 DRQGPHDQQHYBJD-UHFFFAOYSA-N 248.261 1.367 0 50 BDAA C=CC(=O)Nc1ccc2c(c1)CCN(C)C2=O 1335860524 OXIBEICTYUKXOI-UHFFFAOYSA-N 230.267 1.439 0 50 BDAA Cc1cscc1C(=O)NC[C@@H](C)C(=O)O 86815058 AQAMWLHLWXMALK-ZCFIWIBFSA-N 227.285 1.507 0 50 BDAA CC1(C)C[C@@H](O)CCN(C2CCOCC2)C1 395318393 KKFHKRGUSVOFGR-LBPRGKRZSA-N 227.348 1.648 0 50 BDAA Cc1cc(=O)c(OCc2ncc(C)o2)co1 170619163 DSPGPJUZDDFIGQ-UHFFFAOYSA-N 221.212 1.824 0 50 BDAA CCc1cnc(CNc2nc(C)cc(OC)n2)[nH]1 719145715 SQHFLWUIGDTUDV-UHFFFAOYSA-N 247.302 1.691 0 50 BDAA c1ccc(-c2nccn2C[C@@H]2COCCO2)cc1 1875241087 OVZVVIILVYFHRA-CYBMUJFWSA-N 244.294 1.966 0 50 BDAA CC(=O)CC(=O)Nc1ccc(F)cc1F 166920 CNAPKPKZXWZLMD-UHFFFAOYSA-N 213.183 1.882 0 50 BDAA in-vitro CC[C@@](C)(CC(=O)O)NC(=O)C1CC=CC1 123816639 SULGMFDVAGCGQF-LBPRGKRZSA-N 225.288 1.712 0 50 BDAA Cc1cc(C)c2c(c1)NC(=O)[C@@H]2CC(=O)O 19088386 HKNNXDHSHRLGCO-MRVPVSSYSA-N 219.240 1.814 0 50 BDAA in-vitro C[C@H](N)C(=O)N1CCC[C@]2(CC=CCC2)C1 157332987 NSRDIFZCOPXXFO-WCQYABFASA-N 222.332 1.683 0 50 BDAA CC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C 34594852 NNCPMJHKYIRKSA-VIFPVBQESA-N 213.277 1.975 0 50 BDAA in-vitro Cc1cc(C(=O)O[C@H](C)c2nc(C)no2)on1 926100889 IKXTXLUNRKMOFC-ZCFIWIBFSA-N 237.215 1.592 0 50 BDAA Cc1cc(C(=O)N[C@H]2CCCN3CCC[C@@H]23)no1 1772810881 QCXJUWHOGUEEPC-JQWIXIFHSA-N 249.314 1.340 0 50 BDAA Cc1ccc(C)c(NCn2cncn2)c1 5330670 SQQAFOBTJWQJOJ-UHFFFAOYSA-N 202.261 1.965 0 50 BDAA NC1CCN(Cc2ccccc2F)CC1 11729464 BOFKUKJMMWHACT-UHFFFAOYSA-N 208.280 1.749 0 50 BDAA CCNCc1ccc(OCCO)c(OC)c1 13730840 OZWSSZDJLXKEHF-UHFFFAOYSA-N 225.288 1.176 0 50 BDAA CC(C)(C)OC(=O)N1CC2(CC[C@H](CO)O2)C1 205247840 IQPBJPYNUXVTEC-SECBINFHSA-N 243.303 1.147 0 50 BDAA CC[C@H]1CN(c2ncnc3[nH]ccc23)C[C@@H](C)O1 264701276 DVLXFIAECAJNOU-ZJUUUORDSA-N 246.314 1.962 0 50 BDAA O=C(NCc1cccnc1)NC1CCCC1 9874290 BQTSVORDIOUSJJ-UHFFFAOYSA-N 219.288 1.823 0 50 BDAA O=C(Nc1cnn[nH]1)c1ccc(NC2CC2)nc1 935596922 WSEMZVIHVYQVPS-UHFFFAOYSA-N 244.258 1.026 0 50 BDAA CCO[C@@H]1C[C@H]1C(=O)NC(C)(C)CCC(=O)O 236861695 WKVYURLCPUKPSX-RKDXNWHRSA-N 243.303 1.171 0 50 BDAA CC1(C)CCC[C@]1(O)CNc1ncc(F)cn1 292727620 HXHLHJCOWIURBS-LBPRGKRZSA-N 239.294 1.969 0 50 BDAA CN(CC1CC1)C(=O)C1=CNC2=NCCCC2=C1 2325806152 ZKGUUVFTOBAECY-UHFFFAOYSA-N 245.326 1.461 0 50 BDAA C[C@@H]1c2c[nH]nc2CC[C@H]1C(=O)N1CCC1 905375023 GCHFIDBRZIJKOD-DTWKUNHWSA-N 219.288 1.308 0 50 BDAA CCOC(=O)[C@H]1CNc2ccccc2C1=O 40658 MVJOPRHICXQNLB-VIFPVBQESA-N 219.240 1.474 0 50 BDAA Nc1ccc(N2CCOCC2)c(Cl)c1 122384 BBUAXVLPFRRBQR-UHFFFAOYSA-N 212.680 1.759 0 50 BDAA C[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN 141848 SFTSSVCRTXAUQR-SECBINFHSA-N 231.299 1.174 0 50 BDAA biogenic CC(=O)Nc1c(C)cc(C)cc1NC=O 409923 FWAPAJPKPRMELO-UHFFFAOYSA-N 206.245 1.830 0 50 BDAA COC[C@H](C)NC(=O)c1ccc(N(C)C)cc1 455817 JUUUEGZKMINGBV-JTQLQIEISA-N 236.315 1.517 0 50 BDAA CC(=O)OCC[C@@H](OC(N)=O)c1ccccc1 2166301 XGXPNZMVERKFFW-LLVKDONJSA-N 237.255 1.776 0 50 BDAA O=C(O)CN1C(=O)CC(c2ccccc2)CC1=O 4503928 OXUSRELOYBHRRX-UHFFFAOYSA-N 247.250 1.004 0 50 BDAA CN1CCC(NCc2cccnc2)CC1 54957068 OMTMWLSXGHRLID-UHFFFAOYSA-N 205.305 1.265 0 50 BDAA COc1cccc(Nc2ncnc(N)n2)c1 8703318 HPACLZVFOIZIGQ-UHFFFAOYSA-N 217.232 1.206 0 50 BDAA COCCCOc1ccc(C(=O)O)cc1 8731422 CHURMVNLEIRYIC-UHFFFAOYSA-N 210.229 1.800 0 50 BDAA CCOC(=O)c1cnn(C(C)(C)C)c1N 20078730 DJFSJKPXNYYPFK-UHFFFAOYSA-N 211.265 1.397 0 50 BDAA OC[C@@H]1CCCCN1CCNC1CCCC1 65396104 WZKKVDSCNWIRCX-ZDUSSCGKSA-N 226.364 1.365 0 50 BDAA Cn1ccc(CCc2nc(-c3ccco3)no2)n1 350526003 KUXYUCOGCAMYEQ-UHFFFAOYSA-N 244.254 1.848 0 50 BDAA CN1CCC(N[C@@H]2[C@@H]3CCO[C@H]3C2(C)C)CC1 251174707 PRBOWUVBAUMWGV-YNEHKIRRSA-N 238.375 1.484 0 50 BDAA COC(=O)[C@@H]1CNC[C@H]1c1cc(F)cc(F)c1 234542159 DLFVYIHVOPHQLJ-WDEREUQCSA-N 241.237 1.441 0 50 BDAA Cc1nccn1CCCN(C)C[C@H]1CCCO1 125099830 SFXATXJDUVZZAW-CYBMUJFWSA-N 237.347 1.692 0 50 BDAA CC[C@@]1(C)C[C@H]1C(=O)N1CC(OC(F)F)C1 437594437 WKVGSBAEEXAWPW-KWQFWETISA-N 233.258 1.873 0 50 BDAA F[C@@H]1CCCC[C@H]1NCc1csnn1 307710516 PVNAAWVTFOQLMA-RKDXNWHRSA-N 215.297 1.908 0 50 BDAA COC(=O)c1[nH]c2ccc(F)cc2c1N 300201 NPLGYDWUOAONMC-UHFFFAOYSA-N 208.192 1.676 0 50 BDAA in-vitro Cc1cc(C(F)(F)F)nc2nc(N)nn12 1385131 DIRSPPCNLNNFSN-UHFFFAOYSA-N 217.154 1.034 0 50 BDAA CC[C@@]1(c2ccc(N)cc2)CCC(=O)NC1=O 1530855 ROBVIMPUHSLWNV-ZDUSSCGKSA-N 232.283 1.353 0 50 BDAA biogenic,world CC[C@]1(C2=NCCN2)Cc2ccccc2O1 1842775 RATZLMXRALDSJW-CYBMUJFWSA-N 216.284 1.772 0 50 BDAA biogenic,world CCn1ncc2c1NC(=O)C[C@@H]2c1[nH]cnc1C 67587354 JVPNRWNVHBXUJE-QMMMGPOBSA-N 245.286 1.409 0 50 BDAA COc1ccnc(N2C[C@H]3[C@@H]4CC[C@@H](O4)[C@H]3C2)n1 72165335 REBFAPWYMJJKFI-CKIJPRSSSA-N 247.298 1.099 0 50 BDAA O=C(O)COc1cccnc1Br 38541142 UEKYGQXOQQMBGC-UHFFFAOYSA-N 232.033 1.308 0 50 BDAA CSCCCCNC(=O)[C@@H]1CC[C@H](N)C1 158409420 SBDCJJIEUXUSBN-ZJUUUORDSA-N 230.377 1.373 0 50 BDAA O=C(CCc1ccoc1)N1CCCc2n[nH]cc21 334288634 JDTBZYYNKKDMIT-UHFFFAOYSA-N 245.282 1.915 0 50 BDAA CN(C)CCCN1CC[C@H](O)[C@@H]2CCCC[C@H]21 230052633 JHEIOFIBTVJIHC-MCIONIFRSA-N 240.391 1.564 0 50 BDAA Cc1nc2c([nH]1)CN(C(=O)COC(C)C)CC2 821933525 UCOTXEYTMXXHOO-UHFFFAOYSA-N 237.303 1.028 0 50 BDAA C=CC(=O)Nc1ccc2c(c1)N(C)CC2 863970471 MHVDTLQARGLFCA-UHFFFAOYSA-N 202.257 1.803 0 50 BDAA C=CC(=O)N1Cc2cccc(OC)c2C1 863970616 OSMKNBRHIRMKRH-UHFFFAOYSA-N 203.241 1.723 0 50 BDAA O=C(N1CCc2c[nH]nc2C1)[C@@]12CCCC[C@H]1C2 866897833 JRPKHSDLMRMQBC-SMDDNHRTSA-N 245.326 1.875 0 50 BDAA C=CC(=O)N1CCC(c2cnn(C)c2)CC1 952888222 OPYUKVBLOKGUND-UHFFFAOYSA-N 219.288 1.312 0 50 BDAA CCc1nccc(N2CCO[C@@H](CCF)C2)n1 884566923 XOBMWIMKIJVPOF-JTQLQIEISA-N 239.294 1.604 0 50 BDAA C=CC(=O)N1CC[C@H](Oc2ccccc2F)C1 1776007083 MKXBGTACQJENEM-JTQLQIEISA-N 235.258 1.991 0 50 BDAA O=c1[nH]nc(-c2cccc(Br)c2)o1 40435300 ZVWSHDFGLFCEID-UHFFFAOYSA-N 241.044 1.792 0 50 BDAA in-vitro FC(F)(F)c1cnc(-n2cccn2)nc1 91693049 KOJJGAXXRQRERS-UHFFFAOYSA-N 214.150 1.681 0 50 BDAA in-vitro C[C@@H]1CCN(Cc2ccc(F)cn2)[C@@H]1CO 276261351 RAKSXAJDZOBGJS-BXKDBHETSA-N 224.279 1.423 0 50 BDAA COC[C@@H](O)COc1ccc(-n2ccnc2)cc1 170067313 NEFPGAOHLVYETA-GFCCVEGCSA-N 248.282 1.258 0 50 BDAA C=CC(=O)N1CC[C@H](c2nc(C)cs2)C1 1120553504 BYXCZWMTZHMOCN-VIFPVBQESA-N 222.313 1.953 0 50 BDAA COC(=O)c1cc(Br)ccc1N 156417 QVNYNHCNNGKULA-UHFFFAOYSA-N 230.061 1.818 0 50 BDAA in-vitro O=C(NC1CC1)[C@@H]1COc2ccccc2O1 307392 XSEFLCAZAPLJJM-NSHDSACASA-N 219.240 1.105 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@@H]2C[C@]21CO 110915755 NOSRZTLSBWIBHC-KCJUWKMLSA-N 213.277 1.378 0 50 BDAA in-vitro COc1cc(N2CCC(N(C)C)CC2)ccc1N 111049996 STOCRCLYMPKTEC-UHFFFAOYSA-N 249.358 1.808 0 50 BDAA in-vitro CCOc1c(C(=O)O)cnc2c1cnn2C 161128966 UGZCVHQBIPFLFS-UHFFFAOYSA-N 221.216 1.065 0 50 BDAA Cc1nccn1Cc1ccc(CO)cc1 163280593 JPLYOLOMDXUHOC-UHFFFAOYSA-N 202.257 1.732 0 50 BDAA CCN1CCN(Cc2cccc(F)c2)CC1 19536566 QXEUVNKKZMSAGO-UHFFFAOYSA-N 222.307 1.963 0 50 BDAA Cc1ccsc1CN1CCN(CCO)CC1 19606903 CMTNWTDDQNGNDX-UHFFFAOYSA-N 240.372 1.166 0 50 BDAA O=C1C=CC(=O)N1c1ccc(F)cc1F 97843 WQAYULVQTJAUMD-UHFFFAOYSA-N 209.151 1.394 0 50 BDAA in-vitro O=C1Nc2ccccc2C(=O)N2CCC[C@@H]12 40627 MXBNEEHQIDLPLQ-JTQLQIEISA-N 216.240 1.243 0 50 BDAA biogenic,in-vitro O=C(NCC1Cc2ccccc2C1)[C@H](O)C1CC1 828057753 ASIIFRMRELBHCI-CQSZACIVSA-N 245.322 1.289 0 50 BDAA CC(C)(C)OC(=O)N[C@H]1CC2(CCC2)[C@H]1O 1857782901 ARLDCHVHNKSLRC-IUCAKERBSA-N 227.304 1.815 0 50 BDAA CCOC(=O)Cn1nc(C2CC2)cc1C=O 1857786630 VALVIKVLVCCHOZ-UHFFFAOYSA-N 222.244 1.136 0 50 BDAA Fc1ccc(N[C@H]2C[C@H]3CC[C@H]2O3)nc1 225477335 QGXJIAQMQDRCSM-KXUCPTDWSA-N 208.236 1.953 0 50 BDAA C[C@@H]1COC[C@@H]1N[C@H]1c2ccccc2C[C@H]1O 925248137 QTOBGXCOQGAMAV-PCDDKUFXSA-N 233.311 1.269 0 50 BDAA Cn1cccc(-c2nccn2C2CC2)c1=O 2100482466 AZWZMKOUCRQXMW-UHFFFAOYSA-N 215.256 1.584 0 50 BDAA O=C1CNC(=O)N1Cc1ccccc1Cl 217360348 KEUXZLLQGPBUEA-UHFFFAOYSA-N 224.647 1.392 0 50 BDAA O=C(c1cccnc1)N1CCC2(CC1)OCCO2 1055030 XQJJZDZOBKWIPV-UHFFFAOYSA-N 248.282 1.061 0 50 BDAA CC1(C)OC(=O)[C@@H]2C(=O)O[C@]3(C)CC[C@H]1[C@H]2C3 1229636 BOGWRXDLEWNHCD-LOKDSWTASA-N 238.283 1.670 0 50 BDAA biogenic COCCNC(=O)Nc1ccccc1C 2171802 NWLSHSGVKVMLIB-UHFFFAOYSA-N 208.261 1.763 0 50 BDAA NC(=O)C1(c2ccccc2)CCOCC1 2883800 DWJCANLTOGGBNS-UHFFFAOYSA-N 205.257 1.220 0 50 BDAA O=c1c(CO)c[nH]c2c(Cl)cccc12 6188234 BAAKQOFDIXIXKK-UHFFFAOYSA-N 209.632 1.674 0 50 BDAA O=C1c2ccccc2NC2=NCCCCN12 6492090 VXLQEGSDBDDJQH-UHFFFAOYSA-N 215.256 1.704 0 50 BDAA biogenic Cc1cnc(NC(=O)c2ccnn2C)s1 6731321 FNKJGHIVJMTRHF-UHFFFAOYSA-N 222.273 1.437 0 50 BDAA CCOc1nc(Br)c(C=O)[nH]1 115234754 AQZYDDPSFIPBNC-UHFFFAOYSA-N 219.038 1.383 0 50 BDAA Cc1ccc(C(=O)C(=O)Nc2nonc2C)cc1 119602373 WZBVLMAHOICTKE-UHFFFAOYSA-N 245.238 1.508 0 50 BDAA COC[C@H](O)CN1CCC[C@@H](C(C)C)CC1 126876579 PCGANPZUXZHYLQ-CHWSQXEVSA-N 229.364 1.752 0 50 BDAA O=C1CCC(Cn2nnc(C3CC3)n2)CC1 329190419 QBGBYNKMLPFVPD-UHFFFAOYSA-N 220.276 1.310 0 50 BDAA C[C@@H](C(=O)O)N1Cc2ccccc2C1=O 170224 XBPWPQBDGZFHQI-ZETCQYMHSA-N 205.213 1.116 0 50 BDAA in-vitro CCC(=O)N1CC[C@@H](NC(=O)[C@H]2CC2(C)C)C1 127674658 UIPPBECFNLOTMJ-NXEZZACHSA-N 238.331 1.160 0 50 BDAA C[C@@H]1OCC[C@H]1C(=O)N1CCC(CF)CC1 334531569 KGUITSWGECNAOU-GXSJLCMTSA-N 229.295 1.620 0 50 BDAA Cc1c(-c2ccccc2F)o[nH]c1=NC(N)=O 335897388 FEEZNKFFZIVRJS-UHFFFAOYSA-N 235.218 1.702 0 50 BDAA Cc1ccnc(OCC(=O)N2CCC(C)CC2)n1 72437819 QITJHBLEOZYGFT-UHFFFAOYSA-N 249.314 1.422 0 50 BDAA CCOC(=O)c1cc2ccccc2n2nnnc12 40544902 JJSQLOHUACETQX-UHFFFAOYSA-N 242.238 1.454 0 50 BDAA CN(CC(=O)O)c1nnc(C(F)(F)F)s1 160237481 IJHHMECOPSHLTH-UHFFFAOYSA-N 241.194 1.078 0 50 BDAA Cc1cc(NC(=O)[C@H]2CCCO2)sn1 176844422 QMRZBXVMTHITDG-SSDOTTSWSA-N 212.274 1.569 0 50 BDAA CCOCC(=O)N1CCc2[nH]nc(C3CC3)c2C1 223607896 BAMITHAFWPEXTG-UHFFFAOYSA-N 249.314 1.208 0 50 BDAA OC1CCN(c2ccnc(-c3ccoc3)n2)CC1 426716885 NLXCKFLZVUILIA-UHFFFAOYSA-N 245.282 1.698 0 50 BDAA COc1ccc(-c2nc(N(C)C)ns2)cn1 426510481 WHEIPAIQOTZVKY-UHFFFAOYSA-N 236.300 1.675 0 50 BDAA C=CC(=O)N[C@@H](COC)c1ccc(F)cc1 1356509212 LSWMQKJZDJZHKE-NSHDSACASA-N 223.247 1.815 0 50 BDAA Cc1cccc(OC2CN([C@H]3CCOC3)C2)c1 670456190 FIVQSQWCJFBBGG-LBPRGKRZSA-N 233.311 1.847 0 50 BDAA CC(=O)N1CCC[C@@]12CCC[S@](=N)(=O)C2 1875288884 IPUAWQTUPYFOPQ-BONVTDFDSA-N 230.333 1.208 0 50 BDAA COC(=O)/C=C/CNC(=O)[C@@H](C)C1=CCCC1 1875333168 GDWBULZIRKBZPL-YVFTVSHDSA-N 237.299 1.578 0 50 BDAA C=CC(=O)Nc1ccc(-n2nncc2C)cc1 1336704760 DDKGQFSTDXKKFT-UHFFFAOYSA-N 228.255 1.700 0 50 BDAA Cn1nc2c(c1CNC1CC1)CCCC2 631030683 WQAJVVSCLXTIQI-UHFFFAOYSA-N 205.305 1.551 0 50 BDAA C=CC(=O)NC[C@@H](Cc1ccccc1)OC 585086928 SRGCEIMSZGJJNI-GFCCVEGCSA-N 219.284 1.546 0 50 BDAA CCc1cc(NC(=O)[C@@H]2CCCO[C@H]2C)[nH]n1 192150028 UZZOLAZIYFJITD-WCBMZHEXSA-N 237.303 1.726 0 50 BDAA c1cc2nncn2[nH]c1=NCC1CCCCCC1 570345732 UMSQMBFVPMCTLD-UHFFFAOYSA-N 245.330 1.929 0 50 BDAA CC(C)Cc1nc(CN(C)c2cnccn2)no1 1506419357 ZMSWZXANIRPKKK-UHFFFAOYSA-N 247.302 1.695 0 50 BDAA Cc1cccc(NCCc2ccn(C)n2)n1 227003160 AWKAKFBUVGOQGT-UHFFFAOYSA-N 216.288 1.778 0 50 BDAA CN1CCC(NCc2ccccc2)CC1 6645104 RCMXNLSUDHVDJU-UHFFFAOYSA-N 204.317 1.870 0 50 BDAA in-vitro C[C@@H]1CC[C@H](NC[C@@](C)(O)CN(C)C)C[C@H]1C 239475417 AOCAKCXXIXRELJ-YIYPIFLZSA-N 242.407 1.713 0 50 BDAA COc1ccc(-c2noc([C@H](C)N)n2)cc1 15417142 NVQPHUMPAJNSEO-ZETCQYMHSA-N 219.244 1.765 0 50 BDAA in-vitro Cc1cc(N)n([C@H]2CCOC(C)(C)C2)n1 209143 XZDYLPLVKWXNBY-VIFPVBQESA-N 209.293 1.904 0 50 BDAA C[C@H]1CN(C(=O)OC(C)(C)C)C[C@@]1(C)O 261508971 YSHFQGLESIRPQQ-GZMMTYOYSA-N 215.293 1.624 0 50 BDAA Cc1ccc(C)c(NC(=O)c2nc[nH]n2)c1 5730454 JXBBZJQHFGRSCZ-UHFFFAOYSA-N 216.244 1.674 0 50 BDAA COc1ccc(Cn2nccc2N)c(OC)c1 12504943 KMVDBKQZHBXLDI-UHFFFAOYSA-N 233.271 1.531 0 50 BDAA in-vitro CNC(=O)/C=C(\C)OP(=O)(OC)OC 13827879 KRTSDMXIXPKRQR-AATRIKPKSA-N 223.165 1.054 0 50 BDAA endogenous,in-man Cc1ccc(NC(=O)/C=C/C(=O)O)cc1 94129 VLWFSWMZGGZHGD-VOTSOKGWSA-N 205.213 1.574 0 50 BDAA in-vitro COc1cc(-c2cc(N)n[nH]2)cc(OC)c1OC 4234700 ZASLKPOJZFAGHA-UHFFFAOYSA-N 249.270 1.685 0 50 BDAA in-vitro O=CN1CCN(C/C=C/c2ccccc2)CC1 23282268 GTQMAIAHDWDUBG-QPJJXVBHSA-N 230.311 1.474 0 50 BDAA c1cc2nncn2nc1NC[C@@H]1CCCCO1 295635226 XVEXEUHUAFUKOY-VIFPVBQESA-N 233.275 1.105 0 50 BDAA CC[C@@]1(CCc2ccccc2)NC(=O)NC1=O 2518815 BPIOFCLDIJNCQY-ZDUSSCGKSA-N 232.283 1.607 0 50 BDAA CN1C(=O)[C@H]2CCCN2C(=O)c2ccccc21 12296518 OWLRIHUHKJIHNS-LLVKDONJSA-N 230.267 1.268 0 50 BDAA biogenic COC[C@H](C)SCc1nsc(N(C)C)n1 131283444 YTRUSZRVXXOKMU-ZETCQYMHSA-N 247.389 1.872 0 50 BDAA NC(=O)c1ccccc1Nc1ccnc(Cl)n1 150033034 JJNWOWPIHQOTSK-UHFFFAOYSA-N 248.673 1.973 0 50 BDAA CC[C@H](NC)c1nc(-c2ccnc(OC)c2)no1 849228106 CWIADVPOLPQCME-VIFPVBQESA-N 248.286 1.811 0 50 BDAA COc1ccc(C(=O)CCC(=O)O)cc1OC 401229 BUAYFJKMVBIPKA-UHFFFAOYSA-N 238.239 1.751 0 50 BDAA c1ccc(-c2n[nH]c(-c3ccccn3)n2)nc1 1761361 TUASFNZQWJGIHZ-UHFFFAOYSA-N 223.239 1.929 0 50 BDAA COC(=O)CC(=O)c1ccc(OC)cc1OC 2575884 KYIVDZUWNQZWOH-UHFFFAOYSA-N 238.239 1.450 0 50 BDAA Cn1nc(-c2ccnnc2)nc1C(F)(F)F 2356169745 YCDLTZVPWDVMGD-UHFFFAOYSA-N 229.165 1.291 0 50 BDAA O=C(N[C@@H]1N=CCS1)C(Cl)(Cl)Cl 25626366 REKDXSLDLGQGSU-BYPYZUCNSA-N 247.534 1.574 0 50 BDAA N[C@@H]1CCCN(c2nccnc2Cl)C1 306920693 NLGRMOBVOOYGIS-SSDOTTSWSA-N 212.684 1.058 0 50 BDAA O=C(O)/C=C\C(=O)Nc1cccc(Cl)c1 29786494 VGCOUGYIWJRLKT-PLNGDYQASA-N 225.631 1.919 0 50 BDAA C[C@H](CO)NCc1cccc(CN2CCCC2)c1 65528086 IEIIQSMREJIKOX-CYBMUJFWSA-N 248.370 1.753 0 50 BDAA CN(CC(F)(F)F)C(=O)c1cc[nH]n1 120626007 HNLUSSZFITVGFJ-UHFFFAOYSA-N 207.155 1.044 0 50 BDAA CCOC(=O)Cn1ccc(C(F)(F)F)n1 2584103 VNLIOYLBFTVQPQ-UHFFFAOYSA-N 222.166 1.465 0 50 BDAA COC(=O)c1cc2cnn(C)c2nc1Cl 260067504 KFZQHTVRVQOEIO-UHFFFAOYSA-N 225.635 1.408 0 50 BDAA O=C(Cc1cc(F)cc(F)c1)N[C@@H]1CCOC1 215164352 MBDGUEGTBLDRLN-LLVKDONJSA-N 241.237 1.412 0 50 BDAA CCOC1CN(C(=O)[C@H]2CCC[C@@H](F)C2)C1 335160455 XTBJROYVOBTGIJ-VHSXEESVSA-N 229.295 1.762 0 50 BDAA COc1cccc([C@@H]2[C@H](C(=O)O)CC(=O)N2C)c1 40162853 OMBSJXKIDSUKKC-ZYHUDNBSSA-N 249.266 1.299 0 50 BDAA COCc1n[nH]c(C)c1-c1cccnc1 426424166 AHNBKBCQUYTWPB-UHFFFAOYSA-N 203.245 1.927 0 50 BDAA CCn1cc([C@H](C)NC(=O)c2cccnc2)cn1 296880147 HSQRWUGSQGJDEL-JTQLQIEISA-N 244.298 1.789 0 50 BDAA CN1CCCC[C@H](NC(=O)OC(C)(C)C)C1=O 142801564 SWINVBZVWRAGFO-VIFPVBQESA-N 242.319 1.522 0 50 BDAA C[C@H](C[S@@](C)=O)N(C)C(=O)c1ccco1 184388505 HSNVQLHZMZGCCE-ANRSDYALSA-N 229.301 1.119 0 50 BDAA O=C1[C@@H]2[C@@H]3[C@@H]1[C@@H]1CC(=O)[C@@H]4[C@@H]1[C@H]3[C@H]1[C@@H]2C=C[C@@H]41 257355532 BCUZMZGSYPKKDL-CMECIBRVSA-N 226.275 1.315 0 50 BDAA CC(C)(C)OC(=O)N1CCC2(CC1)OC[C@@H]2N 261508379 RUISZMJRDRIHBV-VIFPVBQESA-N 242.319 1.114 0 50 BDAA CCNS(=O)(=O)c1cc(F)c(F)cc1F 264399149 NTUGFLFRXXMFND-UHFFFAOYSA-N 239.218 1.402 0 50 BDAA CCCc1nc(N2CCC[C@@H](CNC)C2)no1 534638543 IYIWCCMCYZKZQN-JTQLQIEISA-N 238.335 1.458 0 50 BDAA CN(C[C@H](O)C(C)(C)C)C[C@H](O)C(C)(C)C 1772718195 XGPJBZQMURAYDH-QWRGUYRKSA-N 231.380 1.732 0 50 BDAA C=CC(=O)N1CCC(=O)Nc2ccc(OC)cc21 1776003297 HUDHGFNCPHDKFO-UHFFFAOYSA-N 246.266 1.556 0 50 BDAA CCN(Cc1ncnn1C)c1cccc(O)c1 170608665 CSUGZCJATJWBNQ-UHFFFAOYSA-N 232.287 1.547 0 50 BDAA CCCCO[C@@H](C)C(=O)N(CCC)CC(=O)O 170671693 KDOOEWVZNFWQFQ-JTQLQIEISA-N 245.319 1.515 0 50 BDAA C[C@@H]1CN(C(=O)C[C@@H](C)c2ccncc2)CCN1 408519306 QOEVNNZJMZTDGN-VXGBXAGGSA-N 247.342 1.396 0 50 BDAA COC(=O)[C@@H]1CCC[C@H]1NCc1cccc(O)c1 225396996 JESCDOWVVZVPIT-CHWSQXEVSA-N 249.310 1.824 0 50 BDAA CCCc1nccn1-c1cccc(N)n1 65370453 VSJPXPXCSNAYFL-UHFFFAOYSA-N 202.261 1.802 0 50 BDAA COc1cc(C=O)cc(OC(F)F)c1O 575662840 JZDSSDBNIAAOGT-UHFFFAOYSA-N 218.155 1.815 0 50 BDAA O=C(COC[C@H]1CCCO1)Nc1ccns1 585125703 CDSHEHLGZPZQGX-MRVPVSSYSA-N 242.300 1.277 0 50 BDAA O=C(O)/C=C/C(=O)Nc1cccc(Cl)c1 53893 VGCOUGYIWJRLKT-SNAWJCMRSA-N 225.631 1.919 0 50 BDAA Cc1cc(=O)cc(C(=O)N[C@H]2C=CCCC2)[nH]1 1857689746 XIPPESPGOFJPHR-JTQLQIEISA-N 232.283 1.522 0 50 BDAA O=C1CSc2ccc(C(=O)O)cc2N1 229641 NBIVLYUEDPRLGI-UHFFFAOYSA-N 209.226 1.429 0 50 BDAA in-vitro O=Cc1cn(CCC(=O)O)c2ccccc12 346402 JTZOWGOXFQNPPO-UHFFFAOYSA-N 217.224 1.929 0 50 BDAA in-vitro O=Cc1cc(Cl)ccc1OCC(=O)O 2019167 VXVIICNFYDEOJG-UHFFFAOYSA-N 214.604 1.616 0 50 BDAA in-vitro O=C(O)c1nnn(C2CC2)c1C(F)F 307277852 SNWRLFUAAVAUGQ-UHFFFAOYSA-N 203.148 1.249 0 50 BDAA Cc1nc(NC[C@H](C)O)ccc1Br 223874017 OLCCMMRELVLAOS-LURJTMIESA-N 245.120 1.945 0 50 BDAA O=C1CCN(C(=O)[C@H]2CCc3ccccc32)CC1 336507040 KTHYCMDZBBEBGJ-AWEZNQCLSA-N 243.306 1.908 0 50 BDAA O=C(NCc1ccncn1)c1ccc(F)c(O)c1 215310120 PSPYOHXEKCZCDC-UHFFFAOYSA-N 247.229 1.251 0 50 BDAA O=C1CN(C(=O)C2=CCCC2)[C@H]2CCCC[C@@H]2N1 158850849 QAFKEGWLAAOEBF-RYUDHWBXSA-N 248.326 1.366 0 50 BDAA CCc1cc(-c2nc(C[C@@H]3CCCO3)no2)n[nH]1 265037888 QFSPMGTVJYFNTF-VIFPVBQESA-N 248.286 1.744 0 50 BDAA O=C(O)Cc1cnnn1-c1ccc(F)cc1 11888233 HRZKKRRUVVLDLQ-UHFFFAOYSA-N 221.191 1.034 0 50 BDAA CC(C)(Oc1ccc(C(N)=O)cc1)C(=O)O 5186961 LCMOUKCVPZXKLT-UHFFFAOYSA-N 223.228 1.028 0 50 BDAA COCCNC(=O)c1csc(C)c1C 13331984 WANCZJHZKQGZFZ-UHFFFAOYSA-N 213.302 1.741 0 50 BDAA CSc1ccc(CN2CCNCC2)cc1 19737252 QLOKJRIVRGCVIM-UHFFFAOYSA-N 222.357 1.814 0 50 BDAA Cc1nc2c([nH]1)CN(C(=O)c1ccns1)CC2 1857691671 VSNCZLQYFGRBQW-UHFFFAOYSA-N 248.311 1.373 0 50 BDAA CC(=O)[C@@H](C)Oc1ccc2c(c1)OCO2 169272 BYIVAECGUIYOLC-MRVPVSSYSA-N 208.213 1.772 0 50 BDAA in-vitro COC(=O)[C@@H]1CC(=O)N(CCc2ccccc2)C1 12404676 PBDFLHDOLZAQHM-GFCCVEGCSA-N 247.294 1.251 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1C[C@H](CN)OCC12CC2 1857779209 GDHRJRMEISYLRD-VIFPVBQESA-N 242.319 1.114 0 50 BDAA C[C@@H](N)C(=O)N[C@H](c1nccs1)C1CC1 237472011 VCDIAOMRQKRDCM-SVRRBLITSA-N 225.317 1.058 0 50 BDAA Cc1nscc1C(=O)N[C@@H](C)[C@H](C)C(=O)O 263431301 KTSJWSDTPZCAPL-WDSKDSINSA-N 242.300 1.291 0 50 BDAA c1nc(N2CC[C@@]3(CCNC3)C2)c2cc[nH]c2n1 333905087 JRHYFDDCGWSSRO-CYBMUJFWSA-N 243.314 1.148 0 50 BDAA COCc1nnc(CN2CCCC[C@H]2C)o1 2325771646 CMRMQGDYKFVPTP-SECBINFHSA-N 225.292 1.590 0 50 BDAA Cc1n[nH]cc1CN(C)C(=O)CCc1cn[nH]c1 823629785 ZNBDEFZIYWFZDL-UHFFFAOYSA-N 247.302 1.032 0 50 BDAA C=COCCNC(=O)C(=O)Nc1ccccc1C 2944102 VTRIYEYCJFJARP-UHFFFAOYSA-N 248.282 1.210 0 50 BDAA O=C(O)[C@H]1CSC2(CCCCC2)N1 39918 HEUZVMPNXULHIT-SSDOTTSWSA-N 201.291 1.436 0 50 BDAA S=C(c1cccs1)N1CCOCC1 86628 QVHKXXQHVIOSMM-UHFFFAOYSA-N 213.327 1.756 0 50 BDAA N=C(N)Cc1ccc(Br)cc1 1437880 UZAORPZGWBQCRV-UHFFFAOYSA-N 213.078 1.928 0 50 BDAA CC(C)NC(=O)C(=O)N[C@@H](C)c1ccccc1 2993998 TUDLMVLIMLWPFB-JTQLQIEISA-N 234.299 1.388 0 50 BDAA O=C(Nc1ccccc1)N[C@H]1CCNC1 3622346 GWEMXUIOODAQAE-JTQLQIEISA-N 205.261 1.170 0 50 BDAA Nc1cccc(S(=O)(=O)N2CCCC2)c1 3885334 PNMVTNBCFFLBNV-UHFFFAOYSA-N 226.301 1.053 0 50 BDAA CS(=O)(=O)N1[C@@]23CC=CC[C@@]12CCC3 101042705 VKSXAWRSOUKXFF-ZACCUICWSA-N 213.302 1.273 0 50 BDAA OC[C@H]1CCCN(C[C@@H]2C[C@H]3C=C[C@H]2C3)C1 103522183 LMLBBEPKBYRPJB-XUXIUFHCSA-N 221.344 1.903 0 50 BDAA CC1CCC(N2CCN(CCO)CC2)CC1 22455788 DNSQWJPPAQJSOU-UHFFFAOYSA-N 226.364 1.175 0 50 BDAA Ic1c[nH]c2nccnc12 66055046 YGZUTCSWHPWNMC-UHFFFAOYSA-N 245.023 1.563 0 50 BDAA C[C@@H]1C[C@@H]1NC(=O)NC[C@@](C)(O)c1ccco1 229835737 RBSWXFRYDXCTCH-VDDIYKPWSA-N 238.287 1.195 0 50 BDAA C[C@@H](Cn1cncn1)NCC1=CCCCC1 67878815 JVQAKVHOWMLMEU-NSHDSACASA-N 220.320 1.757 0 50 BDAA Cc1cc(Br)ccc1CC(N)=O 148866627 HYAISVSHJDHKHS-UHFFFAOYSA-N 228.089 1.785 0 50 BDAA O=C(O)c1ccc2n[nH]c(Br)c2n1 214891404 VISCISQAKWSTKS-UHFFFAOYSA-N 242.032 1.419 0 50 BDAA Nc1nc(OCC2CCCCC2)c2nc[nH]c2n1 3873285 MWGXGTJJAOZBNW-UHFFFAOYSA-N 247.302 1.894 0 50 BDAA biogenic,in-vivo CCOC(=O)CNc1cc(CO)ccc1Cl 242389348 ZWJXZMRQZMGVKL-UHFFFAOYSA-N 243.690 1.807 0 50 BDAA CC(C)(C)OC(=O)NCc1nc(C(=O)O)co1 32099177 AKUIDVVQFDMLAW-UHFFFAOYSA-N 242.231 1.398 0 50 BDAA CC(C)c1noc([C@H](C)NC(=O)c2cn[nH]c2)n1 215993035 APJNVTUPPMWRTH-ZETCQYMHSA-N 249.274 1.407 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@H]2CC[C@H](C1)NC2=O 217121259 PDTLUVMGYJWBHZ-DTWKUNHWSA-N 240.303 1.132 0 50 BDAA CC[C@H](C)CS(=O)(=O)NC(=O)[C@H]1C[C@H]1C 242273547 YDPNFDRRXWZORH-YIZRAAEISA-N 233.333 1.135 0 50 BDAA Cc1noc([C@H]2CNC[C@@H]2c2ccccc2)n1 328579575 PORBAEOFKOZWTA-NEPJUHHUSA-N 229.283 1.849 0 50 BDAA CC(C)(O)C1(C(=O)O)[C@H]2C=CC3C=C[C@H]1C32 45027992 CNCRUTLUUWSYJX-FYVSNTTRSA-N 220.268 1.446 0 50 BDAA CCOC(=O)c1cc(O)c2[nH]ncc2c1 89196877 HUZCBEDXVPHTFW-UHFFFAOYSA-N 206.201 1.445 0 50 BDAA Cc1c(F)cccc1S(=O)(=O)N(C)C 266079453 BKVMVRYUQXNGOA-UHFFFAOYSA-N 217.265 1.384 0 50 BDAA O=c1cc(N2CCCC2)cnn1C[C@H]1CCCO1 95385974 RHQBATAGSZWPBV-GFCCVEGCSA-N 249.314 1.023 0 50 BDAA COCC(C)(C)CNC(=O)c1c(C)ncn1C 534667870 QYYRXPNFYATUTE-UHFFFAOYSA-N 239.319 1.131 0 50 BDAA Cc1cnc(CN2CCCC[C@H]2C(=O)O)[nH]1 534647977 YNNLYOCYNHYUPH-VIFPVBQESA-N 223.276 1.157 0 50 BDAA Cc1cccc([C@@H](C)N[C@H](C)C(N)=O)c1C 164526867 LSKBJDNBEMCFGI-GHMZBOCLSA-N 220.316 1.828 0 50 BDAA CCCc1cnc(N(C)C[C@@H]2CCOC2)nc1 670456503 JXRPMLNCMPBDES-LBPRGKRZSA-N 235.331 1.902 0 50 BDAA COC(=O)c1ncc(C)cc1Br 66327917 WBEKRCUPWRCRGA-UHFFFAOYSA-N 230.061 1.939 0 50 BDAA in-vitro CC(C)(C)OC(=O)Nc1ncc(CO)s1 71261359 LCXINUDSGSPWRO-UHFFFAOYSA-N 230.289 1.982 0 50 BDAA in-vitro O=C(NO[C@H]1CCOC1)[C@H]1CCc2ccccc21 1875280621 CGIRXOSMJPNFKN-AAEUAGOBSA-N 247.294 1.553 0 50 BDAA C=CC(=O)N[C@@H](C)[C@@H](O)Cc1ccccc1 1875374810 FXRBXQVNLLZOFD-JQWIXIFHSA-N 219.284 1.281 0 50 BDAA COC(=O)C12CCCC(C(=O)O)(CC1)CC2 59242218 ZUZBTCVOLMTOBD-UHFFFAOYSA-N 226.272 1.975 0 50 BDAA in-vitro CO[C@H](C)CS(=O)(=O)N[C@H]1C=CCCC1 170620357 QFIXABJEYPBQRX-ZJUUUORDSA-N 233.333 1.049 0 50 BDAA Cc1nnc(CS(=O)(=O)C2CCCC2)s1 408096449 BZIXLYDNHUNZLS-UHFFFAOYSA-N 246.357 1.704 0 50 BDAA CC(C)[C@@H]1OCC[C@@H]1C(=O)NC(C)(C)[C@@H](C)O 408400480 SMHYNPADCFBXGD-VWYCJHECSA-N 243.347 1.323 0 50 BDAA C[C@@H]1CC[C@@H](Cn2nnc3ccccc3c2=O)O1 190613803 FFLVHLKATOWRBG-ZJUUUORDSA-N 245.282 1.359 0 50 BDAA O=C(Nc1ccc2nccn2c1)C1(O)CCC1 681274710 SCBFEQGVAYFMCU-UHFFFAOYSA-N 231.255 1.188 0 50 BDAA OC1(CN2CCCc3ccccc32)CCNCC1 19685498 PSOTZQURECSCQW-UHFFFAOYSA-N 246.354 1.554 0 50 BDAA OCc1c(F)cncc1Br 209853761 ZWLOVNMLDKYAMK-UHFFFAOYSA-N 206.014 1.476 0 50 BDAA in-vitro O=C(O)C1(c2ccccc2)CCNCC1 3860541 DZZGGKPKWGPNJA-UHFFFAOYSA-N 205.257 1.392 0 50 BDAA in-vitro Cn1ccc(CNC(=O)c2cc(F)c[nH]2)c1 334410326 MLAFZAVWCUBJMW-UHFFFAOYSA-N 221.235 1.422 0 50 BDAA Cc1cc(C=O)cnc1Br 15684469 GLUTVVKVSPUTKQ-UHFFFAOYSA-N 200.035 1.965 0 50 BDAA in-vitro Fc1ccc(F)c(-c2cnc3nonc3n2)c1 1848444220 XTVSLPNKWFEFSX-UHFFFAOYSA-N 234.165 1.958 0 50 BDAA C[C@](N)(CC(=O)O)C(F)(F)C(F)(F)F 1775955808 IHGRHXBXVCUZPN-BYPYZUCNSA-N 221.125 1.376 0 50 BDAA O=c1cc(-c2ccccc2)nc2nc[nH]n12 12727784 KUHLBQOXSMEIHP-UHFFFAOYSA-N 212.212 1.085 0 50 BDAA C[C@H](CCc1ccccc1)NN1CCOCC1 19169892 WETOZHWXAQOMHL-CYBMUJFWSA-N 234.343 1.845 0 50 BDAA COc1cc2oc(=O)ccc2cc1OC(C)=O 205331088 HIEXDJKQEPFIGS-UHFFFAOYSA-N 234.207 1.727 0 50 BDAA Cc1noc(C)c1I 157342 NMNOXVWRJISEFE-UHFFFAOYSA-N 223.013 1.896 0 50 BDAA in-vitro COC(=O)c1cc(OC)c(C)c(OC)c1 2146989 LEYIAQXZHTVTCH-UHFFFAOYSA-N 210.229 1.799 0 50 BDAA biogenic,in-vitro CCCOc1ccccc1[C@H](N)C(=O)O 4237693 CVVBMIPCLWDJKM-JTQLQIEISA-N 209.245 1.560 0 50 BDAA in-vitro CNS(=O)(=O)c1cc(Cl)ccc1OC 4851226 UDYSGEGCYAIRIC-UHFFFAOYSA-N 235.692 1.257 0 50 BDAA Cc1cc(O[C@H](C)C(N)=O)ccc1Cl 4842238 IPGQRJOWUHHUQS-SSDOTTSWSA-N 213.664 1.901 0 50 BDAA Cc1nn(-c2ccc(F)cc2)cc1CN 11920345 OOGHRTAAWHWFMO-UHFFFAOYSA-N 205.236 1.779 0 50 BDAA in-vitro Nc1ccc(I)nc1 12359488 FHJURFWVUOSFQI-UHFFFAOYSA-N 220.013 1.268 0 50 BDAA in-vitro C(=C/c1ccccc1)\CN1CCNCC1 19203144 WGEIOMTZIIOUMA-QPJJXVBHSA-N 202.301 1.605 0 50 BDAA in-vitro CC(=O)N1CCC[C@H]1CN1CCC(C)CC1 1849320495 IIBNAMCMYUUCJU-ZDUSSCGKSA-N 224.348 1.729 0 50 BDAA NC(=O)[C@H]1CCCN(Cc2cccc(F)c2)C1 217802 JNGFKCAUKGFJLP-NSHDSACASA-N 236.290 1.523 0 50 BDAA C[C@H]1[C@H](CO)CCN1C(=O)OC(C)(C)C 211377983 OUWUIWFTTCJNIM-IUCAKERBSA-N 215.293 1.624 0 50 BDAA Cn1nc(C(=O)O)cc1NC(=O)C1(C)CCC1 725220842 MCJVILHCXQZFRY-UHFFFAOYSA-N 237.259 1.247 0 50 BDAA O=C(O)[C@@H]1CCC2(CCC3(CC2)OCCO3)O1 953109279 WBGNOFJKWKAXDE-VIFPVBQESA-N 242.271 1.306 0 50 BDAA CNC(=O)[C@H]1CCCN1C[C@@H]1CC=CCC1 245558805 LENZRUKRCJGYJI-VXGBXAGGSA-N 222.332 1.553 0 50 BDAA CCC(=O)N(C)[C@@H](C)[C@@H](O)c1ccccc1 404014 NOUIRZGGWSLLAJ-GXFFZTMASA-N 221.300 1.977 0 50 BDAA Cc1ccccc1OC[C@@H]1CNC(=O)O1 380679 GXGGAMQHXKHZSA-VIFPVBQESA-N 207.229 1.482 0 50 BDAA O=C(C(=O)N1CCCC1)c1c[nH]c2ccccc12 2492429 YGWYYPSWJRQAGM-UHFFFAOYSA-N 242.278 1.973 0 50 BDAA NC(=O)N[C@H](CC(=O)O)c1ccccc1Cl 2650689 SSFXPTPGKHWHHQ-MRVPVSSYSA-N 242.662 1.524 0 50 BDAA CC(C)c1ccc(OC(=O)NCCO)cc1 2836048 CZWJNSIZURPUGY-UHFFFAOYSA-N 223.272 1.891 0 50 BDAA NC[C@@H](O)COc1cccc2ccccc12 3471216 ZFMCITCRZXLMDJ-LLVKDONJSA-N 217.268 1.538 0 50 BDAA world O=C(c1ccc2c(c1)OCO2)n1cccn1 4155705 BIOIMHYLBCTZCU-UHFFFAOYSA-N 216.196 1.300 0 50 BDAA O=C(N[C@@H]1CCC[C@H]2OCC[C@@H]12)c1cc[nH]c1 247324097 ITNSCIDJAVGGQM-QJPTWQEYSA-N 234.299 1.702 0 50 BDAA NC1CCN(C(=O)/C=C/c2ccccc2)CC1 20508560 ZIHBBBYEFSNZJG-VOTSOKGWSA-N 230.311 1.650 0 50 BDAA Cn1cncc1-c1cccc2c1O[C@@H](CN)C2 67587273 MKNDXEFCGLBYHU-SNVBAGLBSA-N 229.283 1.349 0 50 BDAA Cc1cc2cc(CO)c(=O)[nH]c2cc1C 421648 NISWOLHSXUXWJK-UHFFFAOYSA-N 203.241 1.637 0 50 BDAA biogenic c1cc(Cc2noc([C@H]3C[C@@]34CCOC4)n2)no1 329586654 MOWVVOBUKYIPQF-BXKDBHETSA-N 247.254 1.542 0 50 BDAA O=C(CNC(=O)c1ccc[nH]1)NC1CCCCC1 330758804 YTBCSQXMDDZYMH-UHFFFAOYSA-N 249.314 1.193 0 50 BDAA O=C(/C=C/c1ccc[nH]1)N1CCCC[C@@H](CO)C1 364839922 NZOBISSLAAWHBQ-NNNHXZLVSA-N 248.326 1.649 0 50 BDAA CNC(=O)Nc1ccc(C(F)(F)F)nc1 131137969 HIPZSQNUULHRLP-UHFFFAOYSA-N 219.166 1.852 0 50 BDAA CCOc1cncc(NC[C@H](C)C[C@@H](C)O)n1 242183854 XCMJGPSWNJXBEE-NXEZZACHSA-N 239.319 1.694 0 50 BDAA COC(=O)[C@H]1Cc2c(F)ccc(F)c2C(=O)O1 225415598 MXIICCZLCBUEAM-MRVPVSSYSA-N 242.177 1.219 0 50 BDAA O=c1[nH]cncc1-c1nc(-c2cccs2)no1 221630291 HJHCYOLVBALYMD-UHFFFAOYSA-N 246.251 1.548 0 50 BDAA C[C@@]12CCN(c3ncccn3)C[C@H]1C2(F)F 291879133 IVKWTSBJPBGNPP-PSASIEDQSA-N 225.242 1.958 0 50 BDAA CC(C)(C)OC(=O)CCOCCCN 143896675 WOEMZRXBYZNYSR-UHFFFAOYSA-N 203.282 1.084 0 50 BDAA C[C@@]1(c2ccccc2)CCC(=O)N(CC(=O)O)C1 91725166 XHGFNPFSZSELAW-CQSZACIVSA-N 247.294 1.651 0 50 BDAA CC(C)CNC(=O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O 232601837 MQZLINDXEIXGOM-XWLWVQCSSA-N 237.299 1.282 0 50 BDAA C[C@@H]1CO[C@H](CO)CN1CCCCCF 252508302 XJOMIMJGSGCNHN-MNOVXSKESA-N 219.300 1.208 0 50 BDAA Cc1ccc2n[nH]cc2c1[C@H]1CCN[C@H](CN)C1 757210054 HTIRUOIHYRTFRP-QWRGUYRKSA-N 244.342 1.666 0 50 BDAA Clc1cccnc1N1CCCNCC1 19015135 CYHSXTLNQKPUQO-UHFFFAOYSA-N 211.696 1.535 0 50 BDAA Cn1nc(Br)c2ccc(N)cc21 44831840 JVIGJNCYOXHIBK-UHFFFAOYSA-N 226.077 1.918 0 50 BDAA in-vitro CN(CCC(=O)O)c1ccc(C(F)(F)F)nn1 167033350 FAHLDGCXBDEUEE-UHFFFAOYSA-N 249.192 1.406 0 50 BDAA Cc1nnnn1Cc1ccc(C(F)F)cc1 274008020 AWSHBFRXCNCOQS-UHFFFAOYSA-N 224.214 1.967 0 50 BDAA Cc1c(Br)cncc1CO 82046888 BAFXMNLXDXWMOA-UHFFFAOYSA-N 202.051 1.645 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CCC2(CC1)C[C@H]2CN 82049866 KUFZKQLFEAITSM-JTQLQIEISA-N 240.347 1.982 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1C[C@H]2CC[C@@H](C1)C2CN 95644192 YSMVRMWNBGATCE-ZACCUICWSA-N 240.347 1.838 0 50 BDAA in-vitro CCn1cc(NC(=O)[C@H]2CCCO[C@H]2C)cn1 188600473 PSALKZFAZUHIOS-ONGXEEELSA-N 237.303 1.657 0 50 BDAA OC1(Cc2cn(CC3CC3)nn2)CCC1 585091542 XZHJEZSJJZPFTE-UHFFFAOYSA-N 207.277 1.146 0 50 BDAA CC(=O)N1CC[C@@H](C(N)=O)c2ccccc21 408007953 ITAUCIWWHHEPSQ-SNVBAGLBSA-N 218.256 1.012 0 50 BDAA CCSCC[C@H](C)N(C)CC(=O)O 225475739 IZKPDZSRJZOGEO-QMMMGPOBSA-N 205.323 1.535 0 50 BDAA CSc1cccc(NC(=O)NC[C@@H](C)O)c1 191776350 ZEKBIEWOBVXHJM-MRVPVSSYSA-N 240.328 1.911 0 50 BDAA O=C1c2ccccc2C(=O)N1[C@H]1CC[C@@H](O)CC1 115151222 YLHCMDNAKVPTIO-MGCOHNPYSA-N 245.278 1.586 0 50 BDAA in-vitro C[S@@](=O)c1nncn1CC1(C)CCC1 242106175 WHORPBZAQNBDHC-CQSZACIVSA-N 213.306 1.206 0 50 BDAA CC(C)(C)[C@H](NC(=O)C1(O)CC1)C(F)(F)F 1615058824 WYSQLSBUOHIFNZ-LURJTMIESA-N 239.237 1.605 0 50 BDAA C[C@H](CN(C)c1ccnc2c1cnn2C)C(=O)O 263543536 FIABREWELFTYHS-MRVPVSSYSA-N 248.286 1.125 0 50 BDAA Cc1cnnn1-c1ccc(C(=O)O)cc1 11888149 MPRPKHXNQIVMHR-UHFFFAOYSA-N 203.201 1.274 0 50 BDAA O=C(O)[C@H]1CCCN(CC(F)(F)F)C1 19408067 NXVLLLCFRLCPOM-LURJTMIESA-N 211.183 1.345 0 50 BDAA NC(=O)c1cc(F)cc(C(F)(F)F)c1 156351 BBUBHNZCRQRAQG-UHFFFAOYSA-N 207.126 1.943 0 50 BDAA in-vitro NC(=O)c1ccc(N2CCCCC2)c(N)c1 2507247 PMPIUPQQXZIRFH-UHFFFAOYSA-N 219.288 1.358 0 50 BDAA in-vitro COc1ccc([C@@H](N)C(=O)O)cc1Cl 3676836 FOSCCJQLVQVWDM-MRVPVSSYSA-N 215.636 1.433 0 50 BDAA in-vitro CCOC(=O)[C@]1(Cc2ccncc2)CCCNC1 15020807 UHEMKEWUSZCAAU-AWEZNQCLSA-N 248.326 1.557 0 50 BDAA in-vitro COC(=O)c1nn(C2CC2)cc1Cl 1848350484 QUEWQIJXNPOOGJ-UHFFFAOYSA-N 200.625 1.658 0 50 BDAA C=CC(=O)N1CCC[C@H]1Cn1cccn1 848979169 NXQYMNQHYYDSRL-JTQLQIEISA-N 205.261 1.060 0 50 BDAA CN(C(=O)c1cc(O)nc2c1CCCC2)C1CC1 930122354 OMEYMHJUPWSJDB-UHFFFAOYSA-N 246.310 1.900 0 50 BDAA CCOC(=O)C1=C(O)C(=O)N(c2ccccc2)C1 25970227 GQWLFHZHHVTAOT-UHFFFAOYSA-N 247.250 1.408 0 50 BDAA O=C(N[C@@H]1CCSC1)c1ccc(F)cn1 272936664 JQLPVXXFSNWOTL-MRVPVSSYSA-N 226.276 1.456 0 50 BDAA CN(CC(C)(C)O)C(=O)[C@@]1(C)CC1(F)F 335553410 CIDATSJAWNTMOJ-SECBINFHSA-N 221.247 1.261 0 50 BDAA C[C@@H]1[C@H](O)CCCN1Cc1ccncc1F 336218271 TTXBNQREWZQEKK-BXKDBHETSA-N 224.279 1.566 0 50 BDAA Cc1cc(CN(C)CCc2nccn2C)ccn1 670473390 NBXXVZSMJSAFOQ-UHFFFAOYSA-N 244.342 1.798 0 50 BDAA COc1cc(C(=O)N2C[C@@H](C)C[C@H](C)C2)[nH]n1 2325772311 VYOXPOSZECFFQT-IUCAKERBSA-N 237.303 1.536 0 50 BDAA CCOC(=O)c1cnn2c(C)cc(C)nc12 134732 TTXVZCLTILVGML-UHFFFAOYSA-N 219.244 1.523 0 50 BDAA CC1(C)NC(=S)N(c2ccccc2)N1 197952 IEGNHJAOYPHKHE-UHFFFAOYSA-N 207.302 1.622 0 50 BDAA CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H]1O 1613357 CGZQRJSADXRRKN-SFYZADRCSA-N 201.266 1.425 0 50 BDAA Cc1ccccc1NC(=O)CSc1cn[nH]n1 4386593 BEKVHUVQYHRSBZ-UHFFFAOYSA-N 248.311 1.844 0 50 BDAA COC(=O)C1CC(NCc2ccccc2)C1 307563965 PTFQYFGPJZWWOX-UHFFFAOYSA-N 219.284 1.728 0 50 BDAA COC[C@@H](O)CN[C@H](C)c1ncc(C)s1 126123762 BOIQJFPLRXJGRH-BDAKNGLRSA-N 230.333 1.109 0 50 BDAA C[C@@H]1CN(C(N)=S)N(c2ccccc2)C1 321130 KPNKSXFAKMSOKV-VIFPVBQESA-N 221.329 1.603 0 50 BDAA biogenic Cc1cc(C(=O)O)ccc1NC(N)=S 1392930 ONNCBFBNVWNYEE-UHFFFAOYSA-N 210.258 1.349 0 50 BDAA COC(=O)[C@H]1C=CCN1C(=O)OC(C)(C)C 2571894 YDQDZLXTPXNOKO-MRVPVSSYSA-N 227.260 1.335 0 50 BDAA in-vitro CCCNC(=O)[C@@H]1CC(=O)N(c2ccccc2)C1 3061090 GJHMHMBTMZRNOO-LLVKDONJSA-N 246.310 1.566 0 50 BDAA Cn1c(=O)[nH]c2cc(C(F)(F)F)ccc21 34131851 MBIIQZYKXCFYLI-UHFFFAOYSA-N 216.162 1.885 0 50 BDAA COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](C)N1 35388759 WZHYQHKXXRMALW-PRHODGIISA-N 244.294 1.916 0 50 BDAA biogenic,in-vitro O=c1ccncn1C[C@@H]1Cc2ccccc2O1 125303752 GBHQGRMQABMKRU-NSHDSACASA-N 228.251 1.247 0 50 BDAA Cc1ccc(CNC(=O)N[C@H]2CC[C@H]2N)cc1 72165829 ZUUUJFSDYYSGPZ-NEPJUHHUSA-N 233.315 1.284 0 50 BDAA CCN(C)C(=O)C1C[C@@H]2CCC[C@H](C1)C2N 262363075 VVHSLOUQBADJLU-ZYANWLCNSA-N 224.348 1.618 0 50 BDAA Cc1c[nH]c(C(=O)N[C@H]2COC3(CCCC3)C2)n1 218918501 QBPHRVJYTRLOFU-SNVBAGLBSA-N 249.314 1.550 0 50 BDAA Cn1cccc1CN1CCO[C@@H](CF)C1 334864746 QVCDWZTWMLEJTG-NSHDSACASA-N 212.268 1.195 0 50 BDAA CN(C)[C@H]1CCCN(Cc2cccnc2N)CC1 72122612 UMDUCUYFCRMHPG-ZDUSSCGKSA-N 248.374 1.580 0 50 BDAA O=C([C@@H]1CCN(C2CCCC2)C1)N1CCCC1 335960303 ZLIATPNFVQCPCL-GFCCVEGCSA-N 236.359 1.873 0 50 BDAA O[C@]1(C(F)F)CCN(Cc2ccco2)C1 336207029 FYQXNTYRMXPLIL-SNVBAGLBSA-N 217.215 1.482 0 50 BDAA Cn1cc(NC(=O)N2CC[C@@H]3CCC[C@@H]32)cn1 336514943 LMPKKZKRVUHPKA-ONGXEEELSA-N 234.303 1.826 0 50 BDAA CCc1c(C)n(O)c2ccccc2[n+]1=O 136467942 XRPRXDWDPJYZKW-UHFFFAOYSA-N 205.237 1.664 0 50 BDAA CNC(=O)CSCCc1cccc(F)c1F 342561004 CMXDEAWQLFKIQL-UHFFFAOYSA-N 245.294 1.987 0 50 BDAA CCOc1cc(S(=O)(=O)NC)ccc1Cl 41105632 FBPSUWDUZBFKDY-UHFFFAOYSA-N 249.719 1.647 0 50 BDAA C[C@@H]1CN(Cc2cncn2C)CCC1(F)F 290005235 ZHIKSXPADUCWIG-SECBINFHSA-N 229.274 1.897 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2C[C@H]2[C@H]1CO 95707514 SRRXFFKYXKCTOS-IWSPIJDZSA-N 213.277 1.234 0 50 BDAA O[C@@H]1COCCN(Cc2ccccc2F)C1 294871833 UTTYSGYIXCUYOS-NSHDSACASA-N 225.263 1.019 0 50 BDAA COCC(C)(C)CNC(=O)[C@@]1(C)CCCCO1 457807648 KEQKNUKJHOTURQ-CYBMUJFWSA-N 243.347 1.734 0 50 BDAA O=C(O)c1cnn(-c2cc(F)cc(F)c2)c1O 575602587 OVDSNRLISZFBLW-UHFFFAOYSA-N 240.165 1.554 0 50 BDAA C[C@H]1CN(CN2C[C@@H](C)OC[C@@H]2C)[C@H](C)CO1 725378000 MSAGREGWQXZZPG-FNFFVJSTSA-N 242.363 1.162 0 50 BDAA C=CC(=O)N1CC[C@]2(C1)C(=O)Nc1ccccc12 863971587 ZTXFUYDUVMQALK-CQSZACIVSA-N 242.278 1.295 0 50 BDAA O=C1COc2ccc(Br)nc2N1 64034198 GDVHYNCHZKTTSQ-UHFFFAOYSA-N 229.033 1.175 0 50 BDAA in-vitro Cc1ccc2n[nH]cc2c1[C@@H]1CC[C@H](CN)NC1 757207391 ATMMMKHAVVMEFZ-GHMZBOCLSA-N 244.342 1.666 0 50 BDAA C[C@H](C(=O)N1CCc2[nH]ccc(=O)c2C1)C1CC1 1875273733 QCCMEDPMOHAGMP-VIFPVBQESA-N 246.310 1.306 0 50 BDAA COC(=O)c1cc2c(cc1F)CNCC2 1775956128 UQGQLPLEZPLOJO-UHFFFAOYSA-N 209.220 1.258 0 50 BDAA C=CC(=O)N1CC[C@](O)(c2ccccc2F)C1 1776003562 XLBMPFCOOSGYSO-CYBMUJFWSA-N 235.258 1.432 0 50 BDAA O=C(O)[C@H]1CNC[C@@H]1c1ccccc1Cl 56958686 JGQMSOHBYCXLNS-BDAKNGLRSA-N 225.675 1.728 0 50 BDAA in-vitro CC(C)CC[C@@]1(C2CC2)NC(=O)NC1=O 170689201 CVSZBGARSLBZPN-NSHDSACASA-N 210.277 1.411 0 50 BDAA in-vitro Cc1ccc(Cc2nnn(CCCF)n2)cc1 170606285 WLMMHXLRPGDVLC-UHFFFAOYSA-N 234.278 1.932 0 50 BDAA CC[C@]1(O)CCCN(S(=O)(=O)CC(C)C)C1 710591447 QGDYGQQAPJRFIA-NSHDSACASA-N 249.376 1.209 0 50 BDAA CCS[C@@H]1CCCC[C@@H]1NC(=O)[C@@H](C)N 119294347 RQCFNITXWWSDHE-KXUCPTDWSA-N 230.377 1.514 0 50 BDAA CCc1ccccc1C(=O)N1CCC[C@H]1C(=O)O 161684617 UEDKWHDODVQMIL-LBPRGKRZSA-N 247.294 1.938 0 50 BDAA CCCNc1nccn2cc(C(=O)OCC)nc12 34247726 RXMVXHVADWNRQN-UHFFFAOYSA-N 248.286 1.728 0 50 BDAA CCOC(=O)c1coc(Cl)c1C=O 1775973541 UCIGBWQSZIMRNO-UHFFFAOYSA-N 202.593 1.922 0 50 BDAA OCc1ccc(Cl)cc1-n1cncn1 163105566 UEHMNGRIRJPSQS-UHFFFAOYSA-N 209.636 1.413 0 50 BDAA in-vitro COC(=O)Cc1cc(Br)ccc1O 15042904 WDMIWHBNMUBGHF-UHFFFAOYSA-N 245.072 1.870 0 50 BDAA O=C1CNC(=O)N1c1cccc(Cl)c1 616400 MNKDIKHHWCYCOJ-UHFFFAOYSA-N 210.620 1.396 0 50 BDAA in-vitro Cn1cnc2nc(Cl)cc(C(=O)O)c21 307488731 DGWISGQTZXZQJV-UHFFFAOYSA-N 211.608 1.320 0 50 BDAA C[C@H]1CCC[C@@H](CCNC(=O)NC[C@@H](C)O)C1 225497422 GIBHGMCVUNONLI-TUAOUCFPSA-N 242.363 1.883 0 50 BDAA NC[C@H]1CCCN(C(=O)OCc2ccccc2)C1 2585678 PAIJQGYSIGOWOF-CYBMUJFWSA-N 248.326 1.994 0 50 BDAA in-vitro CCOC(=O)C[C@H](CC(C)=O)C(=O)OCC 2545268 AAPVOVKOHNCXJA-VIFPVBQESA-N 230.260 1.098 0 50 BDAA in-vitro O=C(O)[C@@H]1C[C@H](O)CCN1CCc1ccccc1 247349602 BZIDLYFZABDERB-OLZOCXBDSA-N 249.310 1.139 0 50 BDAA Cc1nnc(N2C[C@@H]3CC[C@H](O)C[C@H]3C2)nc1C 333325337 VENMMRYIBFOLGO-SRVKXCTJSA-N 248.330 1.086 0 50 BDAA C[C@@H](C(=O)N1CCC[C@H](O)CC1)C1CC1 334328532 MZKVASAKQYCGCH-KOLCDFICSA-N 211.305 1.406 0 50 BDAA CCOCCCC(=O)NCc1ncc(CC)[nH]1 719119081 AJKGXGLMQFQIDK-UHFFFAOYSA-N 239.319 1.405 0 50 BDAA CCOC(=O)Cc1nc2ccccc2c(=O)[nH]1 337998 GURSKCGVYASDGK-UHFFFAOYSA-N 232.239 1.029 0 50 BDAA C[C@]1(C(=O)N2CC[C@@H]3[C@H](C(=O)O)[C@@H]3C2)C=CCC1 923104618 RELWWYNDRMLEAF-MIJXAVMKSA-N 249.310 1.522 0 50 BDAA COc1ccc(OC)c(CCCC(N)=O)c1 399912 LDWZWOKSRMPQBE-UHFFFAOYSA-N 223.272 1.512 0 50 BDAA Cc1occc1C(=O)NC[C@@H]1CCCO1 1200145 CJXLBTUPCVWDSY-VIFPVBQESA-N 209.245 1.497 0 50 BDAA CC(C)c1nnc(S)n1C[C@@H]1CCCO1 2569118 IYZSVWPJINCGHJ-QMMMGPOBSA-N 227.333 1.869 0 50 BDAA COC(=O)CC(=O)c1ccccc1OC 2575880 OEIWRCBBMGTEMA-UHFFFAOYSA-N 208.213 1.441 0 50 BDAA CC(C)(C)C(=O)NCCCNC(=O)C(C)(C)C 2745523 RWILRFIHGJCSIP-UHFFFAOYSA-N 242.363 1.701 0 50 BDAA Cc1cccc(NC(=S)NC(=O)C(C)C)n1 4841290 CBVJTIKOESLYHK-UHFFFAOYSA-N 237.328 1.859 0 50 BDAA O=S(=O)(O)c1cc(O)c2ccccc2c1 1669722 HKWPUUYEGGDLJF-UHFFFAOYSA-N 224.237 1.792 0 50 BDAA in-vitro COc1cc(C)nc(N(C)Cc2cc(C)on2)n1 605146653 OEJZRLDLOPCIGR-UHFFFAOYSA-N 248.286 1.726 0 50 BDAA CNC(=O)[C@@H](C)Oc1cccc(OC)c1 20456926 QGNKALIHVOZDFO-MRVPVSSYSA-N 209.245 1.209 0 50 BDAA COc1ccc(Cn2nccc2N)cc1OC 4207363 DZRCUBRTSCVVQJ-UHFFFAOYSA-N 233.271 1.531 0 50 BDAA O=c1cn[nH]c(NC2CCCCCC2)n1 5009515 TUSQQDDRWUKIEC-UHFFFAOYSA-N 208.265 1.300 0 50 BDAA CCCN1C(=O)N[C@H](Cc2ccc(O)cc2)C1=O 30952952 MZTZORQCXHCSCX-LLVKDONJSA-N 248.282 1.265 0 50 BDAA C[C@H]1CCC[C@@H](C(=O)N[C@H](C)C(=O)O)C1 124141903 PBRKCWDUJVZYLP-DJLDLDEBSA-N 213.277 1.402 0 50 BDAA CC(C)(C)c1n[nH]c(CNC(=O)N2CCC2)n1 333579383 JVKZTVJMLFNDRD-UHFFFAOYSA-N 237.307 1.018 0 50 BDAA Cc1nn(CC(C)C)c(=O)n(CC(C)C)c1=O 48255083 BPIKMVPRBVLGTD-UHFFFAOYSA-N 239.319 1.025 0 50 BDAA CN=[S@](C)(=O)c1ccccc1C(=O)O 521399718 JXXXLCANESPHSO-CQSZACIVSA-N 213.258 1.471 0 50 BDAA NC(=O)c1cccc(NCC[C@H]2CCCOC2)n1 534631724 WGLHVBXAYIJNFH-SNVBAGLBSA-N 249.314 1.409 0 50 BDAA CCc1noc(C)c1C(=O)Nc1nccn1C 622708292 WFJAWAMDVNHVOG-UHFFFAOYSA-N 234.259 1.531 0 50 BDAA CC(C)NS(=O)(=O)CC(=O)c1ccccc1 725375638 KJOGEZJOVRSFQO-UHFFFAOYSA-N 241.312 1.197 0 50 BDAA Cc1cc(=O)c2c(o1)C(C)(C)CC(=O)O2 828327212 KRJYMHZVORUGBH-UHFFFAOYSA-N 208.213 1.535 0 50 BDAA Cn1cncc1-c1noc(C2CC2)c1C(=O)O 675057353 CDYPGLGWTFAZPH-UHFFFAOYSA-N 233.227 1.651 0 50 BDAA CC(C)(C)OC(=O)N[C@@H]1[C@H]2CCCCN[C@H]21 950756082 KLSOXZVGCGFOFI-IVZWLZJFSA-N 226.320 1.652 0 50 BDAA FC(F)n1cc(-c2cnc3ncccn23)cn1 1875321306 CMRMFIXCBIIAEA-UHFFFAOYSA-N 235.197 1.988 0 50 BDAA CCc1cnc(NC(=O)Cc2ccn(C)n2)o1 889385289 NQHOJKXRKAYCBQ-UHFFFAOYSA-N 234.259 1.152 0 50 BDAA Cn1nccc1COC(=O)C1=CC(C)(C)C1 1775999823 YMDGMLBZKDANOC-UHFFFAOYSA-N 220.272 1.820 0 50 BDAA C=CC(=O)N[C@H](C)c1ccc2c(c1)CC(=O)N2C 1356509665 XYWAJLLCGOIOSP-SECBINFHSA-N 244.294 1.569 0 50 BDAA C[C@@H](C(=O)N1CCCC1)N(C)C[C@H]1CCCO1 248096799 GSPGUBOSBNAXOX-NWDGAFQWSA-N 240.347 1.108 0 50 BDAA Cc1cccc(C)c1NC(=O)N1CCOCCN1 583651130 HWKSAXLKFLGSSI-UHFFFAOYSA-N 249.314 1.672 0 50 BDAA COC(=O)[C@H]1CCC(=O)c2ccccc21 91296931 FJXPXNBKKZUONN-JTQLQIEISA-N 204.225 1.920 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CCc2n[nH]nc2C1 91304913 ZRLOOYBJFUODRF-UHFFFAOYSA-N 224.264 1.098 0 50 BDAA in-vitro CSc1ccc(CN2CC[C@H](C(N)=O)C2)o1 585117671 QQZHPZOMEIUDPD-QMMMGPOBSA-N 240.328 1.309 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@H](CO)C(F)(F)C1 199834550 OEMRLSZFXVVDLS-ZETCQYMHSA-N 237.246 1.481 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1[C@H](C(=O)O)C[C@@]2(C)C[C@@H]12 115771303 ITNAYTUVWAOJPY-SXMVTHIZSA-N 241.287 1.859 0 50 BDAA COC[C@@H](C)NC(=O)c1ccc2nccnc2c1 4811172 AFMSHJONFFOUEM-SECBINFHSA-N 245.282 1.395 0 50 BDAA O=C(c1n[nH]c2c1CCC2)N1CC[C@@H]2CCC[C@H]21 428156850 WZYPDXHSTUTVAG-JOYOIKCWSA-N 245.326 1.913 0 50 BDAA Nc1nc(N)c2ccc(Br)cc2n1 5974292 YPWBLOIRVSSESG-UHFFFAOYSA-N 239.076 1.557 0 50 BDAA in-vitro CCCO[C@@H]1CCCN(C(N)=O)CC1 331965193 KSVKZWXDLACHNG-SECBINFHSA-N 200.282 1.346 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@H](C(=O)O)C2(CC2)C1 238150876 XDFSKDGVRVJWGF-QMMMGPOBSA-N 241.287 1.718 0 50 BDAA in-vitro Cc1cccc(NC(=S)NCCO)c1C 17201410 TXSTZMCMZJIAFY-UHFFFAOYSA-N 224.329 1.582 0 50 BDAA CC(C)(C)NC(=O)CN1C=CC=CC1=CN=O 1857525304 LFIJUCIELORVRB-UHFFFAOYSA-N 235.287 1.894 0 50 BDAA Cc1nc(C(=O)NCc2ccc(O)c(C)c2)co1 1857527324 KCOHZRUXRWPNEG-UHFFFAOYSA-N 246.266 1.927 0 50 BDAA O=C(O)CCc1nc(-c2cccnc2)no1 3882917 XFXBCTUNCOJZGA-UHFFFAOYSA-N 219.200 1.149 0 50 BDAA in-vitro Cc1nc(NCCO)ccc1Br 230075090 SWWBTCGVPKYYID-UHFFFAOYSA-N 231.093 1.557 0 50 BDAA Cc1nnc([C@H](NC(=O)[C@@H]2C[C@H]2C)C(C)C)[nH]1 245224888 HJMPDYGCXCDDDV-SZEHBUNVSA-N 236.319 1.582 0 50 BDAA Cc1nc2ccc(Cl)nn2c1C(=O)O 20357954 QPUBOGNHAFQPOP-UHFFFAOYSA-N 211.608 1.389 0 50 BDAA in-vitro COC(=O)c1ccc2cnnc(O)c2c1 1857783465 RCIQCOSVDOLPSK-UHFFFAOYSA-N 204.185 1.122 0 50 BDAA CCc1ncc(CN[C@@H]2CCNC23CCC3)o1 923399686 RVFDLKYORYWXPU-LLVKDONJSA-N 235.331 1.611 0 50 BDAA Cc1ccc(-n2c(N)cc(=O)[nH]c2=S)cc1 337985 WNXXIEDYUAGZKV-UHFFFAOYSA-N 233.296 1.786 0 50 BDAA COCc1nc(-c2ccc(OC)cc2C)nn1C 2100545172 IMTAJYYKYLXEBW-UHFFFAOYSA-N 247.298 1.946 0 50 BDAA O=C(N=c1[nH][nH]c2c1CCCC2)c1ccccc1 2325744745 ARMOIVSWTPSQNH-UHFFFAOYSA-N 241.294 1.963 0 50 BDAA S=C(CN1CCCC1=S)N1CCOCC1 183138 KRKCDFNOMHMFSK-UHFFFAOYSA-N 244.385 1.069 0 50 BDAA O[C@@H]1CSc2nc(-c3ccccc3)nn2C1 499981 MTZLGPCSOBARNC-VIFPVBQESA-N 233.296 1.412 0 50 BDAA Cn1ccc(CNCCc2ccccc2)n1 2536461 KFUQJDBRNAORPV-UHFFFAOYSA-N 215.300 1.752 0 50 BDAA in-vitro O=C(O)CCCNC(=O)Nc1ccccc1 2173099 ZKJLSEQFBGFBMS-UHFFFAOYSA-N 222.244 1.673 0 50 BDAA COC(=O)c1ccccc1Cn1cc(N)cn1 2536956 QSFZLYUDTYBWMC-UHFFFAOYSA-N 231.255 1.300 0 50 BDAA CNCC(=O)Nc1ccccc1C(F)(F)F 2650754 AWFQIOMHGADMGU-UHFFFAOYSA-N 232.205 1.863 0 50 BDAA CCn1ncnc1-c1cc2c(cc1OC)OCO2 2356168316 YMLVWUNFJDCPQM-UHFFFAOYSA-N 247.254 1.702 0 50 BDAA Cc1nc2ccc(NC(=O)[C@@H](C)O)cc2o1 258964560 YCVJUJSHCJVMGM-ZCFIWIBFSA-N 220.228 1.456 0 50 BDAA CCc1noc(C)c1CN1CCc2[nH]ncc2C1 20455841 SGUVZSQPNQBBGH-UHFFFAOYSA-N 246.314 1.827 0 50 BDAA c1cn(CCc2c[nH]cn2)c([C@@H]2CCOC2)n1 67884724 LEJCIDZMNRHZKD-SNVBAGLBSA-N 232.287 1.353 0 50 BDAA C[C@@H](Nc1nc(C(F)(F)F)ns1)C(=O)O 228763064 NEGKHQVCUQGKCF-UWTATZPHSA-N 241.194 1.442 0 50 BDAA O=C(N[C@@H]1CCOC1)c1cc(F)cc(F)c1 179043465 YXXJUBKROZQGAZ-SNVBAGLBSA-N 227.210 1.484 0 50 BDAA O=C(c1cccc(Cl)c1F)N1CCOCC1 121793327 SCSPOYCVGZCWMP-UHFFFAOYSA-N 243.665 1.952 0 50 BDAA Cc1nc(-c2ccc(Cn3cnnc3)cc2)no1 65404199 SSNWDHWWHDURQH-UHFFFAOYSA-N 241.254 1.685 0 50 BDAA C=CC(=O)NCc1cc(-c2ccco2)on1 149063410 ZPMBTWWFZYZXBI-UHFFFAOYSA-N 218.212 1.737 0 50 BDAA Cc1nc(CN2CCCC[C@H]2C[C@@H](C)O)no1 123778848 NXGLFTZZJUUDDP-KOLCDFICSA-N 239.319 1.503 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@@H]2COC(=O)[C@H]2C1 211011858 FLBVYWSEVCIARF-BDAKNGLRSA-N 241.287 1.416 0 50 BDAA C[C@@]1(C(=O)N=c2cc(C3CC3)[nH][nH]2)C[C@H]1F 335173959 LJLDFZFHMFUQPI-LDYMZIIASA-N 223.251 1.396 0 50 BDAA O=C([C@H]1CC12CC2)N1CCOC[C@H]1C1CCC1 335395480 ZBYGOEQOGNMELN-NEPJUHHUSA-N 235.327 1.814 0 50 BDAA Cc1ncc(C(=O)N[C@@H]2CCCC[C@H]2F)[nH]1 335467802 DWSNDXATKYBVNH-RKDXNWHRSA-N 225.267 1.729 0 50 BDAA C[C@@H]1COCC[C@@H]1NC(=O)CC(C)(F)F 335862246 CWROGVCYMIFBRZ-SFYZADRCSA-N 221.247 1.573 0 50 BDAA CC(C)CN(CC(=O)O)C(=O)OC(C)(C)C 62742043 HPDNHXHMUBENMG-UHFFFAOYSA-N 231.292 1.964 0 50 BDAA in-vitro O=C(O)c1ccc2c(Br)cnn2c1 211845791 DPFBNMKYGYAYOA-UHFFFAOYSA-N 241.044 1.795 0 50 BDAA NC1CCN(C2CCSCC2)CC1 40457230 LJDBWJGRQUBZBU-UHFFFAOYSA-N 200.351 1.305 0 50 BDAA C[C@@H](C(=O)N1CCC(F)(F)CC1)n1ccnc1 426734043 PJRJVGPTNIHRLH-VIFPVBQESA-N 243.257 1.702 0 50 BDAA CCOC(=O)c1nnc(-c2ccc(OC)cc2)o1 85225013 PZYYPTIVTNFIOR-UHFFFAOYSA-N 248.238 1.922 0 50 BDAA OC1CN(Cc2ccnc(Br)c2)C1 146196291 QLQBKWLBINNJJI-UHFFFAOYSA-N 243.104 1.021 0 50 BDAA CC(C)C(=O)N1[C@H]2CC[C@H]1c1cncnc1C2 238813569 AXEIAMSSXPCYOX-CABZTGNLSA-N 231.299 1.721 0 50 BDAA C=CC(=O)N[C@H]1[C@@H]2c3ccc(F)cc3C[C@H]21 863971332 PCYFXOYTHSLCRP-RAIGVLPGSA-N 217.243 1.766 0 50 BDAA C[C@@H](CN(C)C(=O)[C@@]1(C)CC1(F)F)C(=O)O 263189971 LCPZARDCDPATOM-IMTBSYHQSA-N 235.230 1.211 0 50 BDAA CS[C@@H](C)CC(=O)N[C@@H]1CCNC1(C)C 563206414 FTYYAHGRDPNNAB-DTWKUNHWSA-N 230.377 1.385 0 50 BDAA CCCCNC(=O)NC[C@]1(N)C[C@H]2CC[C@H]1C2 725254856 HDIOQIVXNKMTFC-GMXVVIOVSA-N 239.363 1.603 0 50 BDAA CCn1cncc1CN1CC[C@@H]1C(F)F 585135982 LABBXACAZHPXSO-SECBINFHSA-N 215.247 1.742 0 50 BDAA CN(CC1(C)COC1)C(=O)C[C@H]1CCCOC1 584903382 JOUAQXNTKULVNR-LLVKDONJSA-N 241.331 1.298 0 50 BDAA COC(=O)c1ccc2c(c1)C[C@@H](C(C)=O)CO2 675063926 UHCNCCLBKZEGEE-LLVKDONJSA-N 234.251 1.613 0 50 BDAA Cc1ccc2c(c1)N1CCNC[C@H]1CC(=O)N2 66054751 CQWBTNMXUFIACV-SNVBAGLBSA-N 231.299 1.115 0 50 BDAA in-vitro Cc1ccc2n[nH]cc2c1[C@@H]1NC[C@H](N)C[C@H]1C 757208749 DAXRXQLVNFBKKN-GPCCPHFNSA-N 244.342 1.869 0 50 BDAA CC(C)n1nccc1C(=O)N[C@H](C)c1ncon1 272146516 FNIUGXKYCJQXHV-MRVPVSSYSA-N 249.274 1.338 0 50 BDAA CCNC(=O)[C@@H](C)Oc1ccc(F)cc1 41393154 LLWXWLMKQXTPQH-MRVPVSSYSA-N 211.236 1.729 0 50 BDAA CCN1CC(=O)N[C@H]1c1ccc(OC)cc1 189876904 FTTBYOMUQJPTGN-GFCCVEGCSA-N 220.272 1.146 0 50 BDAA CCNS(=O)(=O)c1cc(F)ccc1OC 1440301 AKRIITGOSLSQIW-UHFFFAOYSA-N 233.264 1.133 0 50 BDAA Cc1nonc1Cn1ccnc1-c1nccs1 1875242882 GOBRECVRLOMIRO-UHFFFAOYSA-N 247.283 1.746 0 50 BDAA COc1ccc2[nH]c(C(=O)O)cc2c1OC 489270 OJLHCDSLZDJBKE-UHFFFAOYSA-N 221.212 1.883 0 50 BDAA biogenic,in-vitro COC(=O)/C(=C\c1cccnc1)CC(=O)O 214475447 FZOMEEPZIQGXTL-UITAMQMPSA-N 221.212 1.113 0 50 BDAA COc1ccc([C@@H](N)C(=O)O)c2ccccc12 4204135 GJOJMRIHNOFQBJ-GFCCVEGCSA-N 231.251 1.933 0 50 BDAA in-vitro C[C@@H](N)C(=O)N1Cc2ccccc2N(C)C[C@H]1C 237454290 CCLDGRZIKCKSKL-GHMZBOCLSA-N 247.342 1.201 0 50 BDAA O=c1sc2c(F)cccc2n1CCCO 335441698 PSUSEHQJIOUBAA-UHFFFAOYSA-N 227.260 1.585 0 50 BDAA NS(=O)(=O)c1ccc(C(F)(F)F)cc1 1845641 TVHXQQJDMHKGGK-UHFFFAOYSA-N 225.191 1.353 0 50 BDAA in-vitro Cc1noc(-c2ccc(N3CCCCO3)nc2)n1 12074966 XEMUEMLAWMNLDP-UHFFFAOYSA-N 246.270 1.972 0 50 BDAA C=CC(=O)NC1(c2ccccc2)CCOCC1 848979603 ZSLVKFJBYMNJHQ-UHFFFAOYSA-N 231.295 1.995 0 50 BDAA C=CC(=O)N1CCN(C)c2ncccc21 848979231 KRIGULXEDIIDED-UHFFFAOYSA-N 203.245 1.050 0 50 BDAA CC[C@H](O)CCNC(=O)c1ccc(O)c(C)c1 227040654 HYEIIKKWFOYCCX-NSHDSACASA-N 237.299 1.591 0 50 BDAA NC[C@H](Nc1cnccn1)C1CCCC1 236235586 RLTWEVQSZCIJEL-JTQLQIEISA-N 206.293 1.406 0 50 BDAA Cc1nc(CN2CCC[C@](C)(F)C2)no1 336268804 OBAAWODABQEGOZ-JTQLQIEISA-N 213.256 1.702 0 50 BDAA Cc1cnc(CN2C[C@H]3CCC[C@]3(N)C2)nc1 903769555 JDDXAAPQQXNIJG-YPMHNXCESA-N 232.331 1.098 0 50 BDAA Cc1cc(C)n(-c2oc(C(C)C)nc2C(N)=O)n1 2050024864 DTTSTCQGLCRWLS-UHFFFAOYSA-N 248.286 1.699 0 50 BDAA c1ccc(-c2nn3cnnc3s2)cc1 88621 YZYHQEVIKOTCTI-UHFFFAOYSA-N 202.242 1.853 0 50 BDAA COc1nc(NC(C)C)nc(NC(C)C)n1 246221 ISEUFVQQFVOBCY-UHFFFAOYSA-N 225.296 1.521 0 50 BDAA biogenic,in-vitro COc1ccc2c(c1)CCCN2C(N)=O 1063808 NYSJJVOQHZQAII-UHFFFAOYSA-N 206.245 1.527 0 50 BDAA CC(C)(C)OC(=O)NCc1ccc(C(=N)N)cc1 1435870 ARUMMNTYOXBYCC-UHFFFAOYSA-N 249.314 1.995 0 50 BDAA COc1ccc(-c2nc(OC)cc(OC)n2)cn1 1741447 GPSOKMBLSFNVFU-UHFFFAOYSA-N 247.254 1.564 0 50 BDAA O=CC(=O)c1ccc(Br)s1 4204400 QBCWOTKQUSQMPV-UHFFFAOYSA-N 219.059 1.892 0 50 BDAA COc1ccc(-c2noc(-c3ccon3)n2)cn1 225557488 OMUWEWCPAOOMGI-UHFFFAOYSA-N 244.210 1.795 0 50 BDAA O=C1C[C@@H]([C@H]2CCCO2)C(=O)N1c1ccccc1 100623118 HBOREFWWYMODDM-NWDGAFQWSA-N 245.278 1.745 0 50 BDAA CC[C@H](CO)NC(=O)c1ccc(O)c(C)c1 227017809 FMCRQHLJGWXSFH-SNVBAGLBSA-N 223.272 1.201 0 50 BDAA CCOC(=O)[C@H](C)n1cc(Br)cn1 26547331 VBOJPCJNZNNSHL-LURJTMIESA-N 247.092 1.770 0 50 BDAA CCc1cc(-c2nccn2CCN(C)C)on1 67880615 LMKWOCWLLNVYNZ-UHFFFAOYSA-N 234.303 1.662 0 50 BDAA CC(C)[C@H](N)CC(=O)Nc1ccc2[nH]ncc2c1 136336919 WRIUHTZDPFXGLO-LLVKDONJSA-N 246.314 1.875 0 50 BDAA CCOC(=O)c1ccc(C(F)(F)F)nc1N 116002210 SYWBXHBOURLVKO-UHFFFAOYSA-N 234.177 1.859 0 50 BDAA CC(=O)c1ccc(C(F)(F)F)[nH]c1=O 12506708 OCXZQCGYAFJZQA-UHFFFAOYSA-N 205.135 1.596 0 50 BDAA in-vitro CC(=O)Nc1cc(C)nc(C)c1OC(C)=O 300813 OHOLTMDCEOQQSP-UHFFFAOYSA-N 222.244 1.582 0 50 BDAA biogenic Fc1ccc(COC2CNC2)c(Cl)c1 34928754 ANVZERPGEDJKHL-UHFFFAOYSA-N 215.655 1.968 0 50 BDAA CN(CCCCCO)C[C@]1(C)CCN(C)C1 32590361 WLQIZYAPVJPSEU-ZDUSSCGKSA-N 228.380 1.423 0 50 BDAA Cc1cc(C)n(-c2ccc(C(=N)N)nc2)n1 122600217 RAHJZWYKYBXCIG-UHFFFAOYSA-N 215.260 1.168 0 50 BDAA Cc1c[nH]ccc1=NCCNC(=O)[C@@H]1CC12CC2 426361642 CWOONQFHDZEGOF-NSHDSACASA-N 245.326 1.140 0 50 BDAA C[C@@]1(F)CCN(C(=O)NC[C@@H]2CC23CC3)C1 335289271 NKOKRZQVKZQNJT-GXSJLCMTSA-N 226.295 1.930 0 50 BDAA O=C(NCCCc1ccccn1)[C@@H]1CC12CC2 421783369 GPPRJYUJJDGRLY-LBPRGKRZSA-N 230.311 1.931 0 50 BDAA CNc1ccnc(N2C[C@@H](C)[C@](O)(C3CC3)C2)n1 91444605 GDOXTJWQXXQHAG-RNCFNFMXSA-N 248.330 1.116 0 50 BDAA Nc1cc(F)c(Br)cc1O 97447175 QRRYTSCZSPPVQQ-UHFFFAOYSA-N 206.014 1.876 0 50 BDAA NCCCNC(=O)O[C@H]1CCC=CCCC1 98050693 MMNVKTBTNQJBEE-NSHDSACASA-N 226.320 1.950 0 50 BDAA COC(=O)C1=CCCCCC(O)=C1C(=O)OC 95881883 ZXZXPJGDACOSQM-UHFFFAOYSA-N 240.255 1.645 0 50 BDAA Cc1cc(C)n(C[C@H](C)NC2(C(=O)O)CC2)n1 534658688 JLAQPRZQKLJOPU-VIFPVBQESA-N 237.303 1.095 0 50 BDAA CCN(CC)CCC[C@@H](C)NC(C)=O 44124637 ZOJVTDHSAWHVEC-SNVBAGLBSA-N 200.326 1.633 0 50 BDAA Nc1ccc(Br)c2cn[nH]c12 44713415 CZHGKGRFBMFAFI-UHFFFAOYSA-N 212.050 1.908 0 50 BDAA in-vitro COc1ccc2c(c1)[C@H](C(=O)O)[C@H](C)N2 1775956256 GNYANQLPCVGUMS-QUBYGPBYSA-N 207.229 1.677 0 50 BDAA CC(C)C[C@@H](C)CC(=O)NCc1nc(=O)o[nH]1 1336476362 WWYKMFDVOQIEPG-MRVPVSSYSA-N 241.291 1.051 0 50 BDAA CC1(C(=O)Nc2cccc(F)c2F)COC1 272751706 MBXRLLKEFMEIFV-UHFFFAOYSA-N 227.210 1.940 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@H]2CCCN[C@H]2C1 82359769 LPNOEYLQBVUWGH-UWVGGRQHSA-N 226.320 1.605 0 50 BDAA in-vitro C[C@@H]1OCCC[C@H]1C(=O)Nc1cccnc1 190309965 BUWNARSIUFELBQ-GXSJLCMTSA-N 220.272 1.835 0 50 BDAA CO[C@@H]1C[C@@H](NS(=O)(=O)C2CC2)C12CCC2 562783802 LREGLAFRONEUSC-NXEZZACHSA-N 245.344 1.026 0 50 BDAA C[C@@H](Cc1ccncc1)Nc1ncccn1 91504872 YWJMEMDCUJFTEX-JTQLQIEISA-N 214.272 1.915 0 50 BDAA Cc1cc(NCCCO[C@H]2CCOC2)ncn1 301603101 KTLSCRSZLJELQN-NSHDSACASA-N 237.303 1.393 0 50 BDAA N[C@@H](CC(=O)O)c1ccccc1Br 3678206 OETRFEPZCAGEMK-QMMMGPOBSA-N 244.088 1.924 0 50 BDAA in-vitro COc1ncccc1I 2383954 BXCHJERCAUZLOE-UHFFFAOYSA-N 235.024 1.695 0 50 BDAA in-vitro COC(=O)[C@@H]1CC[C@H]1NC(=O)OC(C)(C)C 138727743 PJCOLFTZORXKKQ-HTQZYQBOSA-N 229.276 1.463 0 50 BDAA in-vitro CCOC(=O)[C@H]1CN(Cc2ccccc2)CCO1 34617028 JDVADOGJQJZIOJ-CYBMUJFWSA-N 249.310 1.451 0 50 BDAA in-vitro Cn1cc(NC(=O)OCCCF)c(C(=O)O)n1 1616039873 XLNPEKRZOWHTMK-UHFFFAOYSA-N 245.210 1.026 0 50 BDAA CC1(C)Cc2nc3[nH]nc(N)c3cc2CO1 5075158 WAPCXVYXZOMTJM-UHFFFAOYSA-N 218.260 1.391 0 50 BDAA Cc1cc(N2C[C@H](C)O[C@@H](C)C2)ncn1 11902805 RWTKCJIJNSPGGQ-UWVGGRQHSA-N 207.277 1.399 0 50 BDAA Cc1ccc2c(c1)C1(OCCCO1)C(=O)N2C 16552264 OJPSPGSAMNFFFN-UHFFFAOYSA-N 233.267 1.561 0 50 BDAA CC1CCC2(CC1)OC[C@@H](Cn1cncn1)O2 16622683 UZVMVGJWMDMXEM-MOENNCHZSA-N 237.303 1.600 0 50 BDAA Cc1cccc(OCCCN2CCNCC2)c1C 19728662 IVFCTCRRFNNDON-UHFFFAOYSA-N 248.370 1.978 0 50 BDAA CCOC(=O)CNC(=O)/C=C/c1cccs1 2739187 XETPTONVGMWCKO-AATRIKPKSA-N 239.296 1.441 0 50 BDAA Cc1nonc1CNC(=O)[C@H]1CC[C@@H]2CCC[C@@H]21 1857698557 XRDCBMPJNWQUHH-DCAQKATOSA-N 249.314 1.821 0 50 BDAA Cc1cn(C)nc1CN[C@H](C)Cc1cnccn1 1656984845 OYNVXLPSRGCRSA-LLVKDONJSA-N 245.330 1.239 0 50 BDAA C=CC(=O)N1CCC[C@@H]1c1ccccn1 848978955 DQBKSBDBWBJMSX-LLVKDONJSA-N 202.257 1.931 0 50 BDAA C=CC(=O)N1CCO[C@@H](c2nccs2)C1 848979041 JLLYCLCGIYCCIM-MRVPVSSYSA-N 224.285 1.229 0 50 BDAA CCOc1cc(NC[C@@H](O)C(C)(C)C)ncn1 124543970 CYVNUWPNCNGZNN-SECBINFHSA-N 239.319 1.694 0 50 BDAA CCOC(=O)CN1CCC[C@H]1c1ccccn1 67894074 XWESDQDFDZKWHA-LBPRGKRZSA-N 234.299 1.782 0 50 BDAA N[C@H](C(=O)NC[C@H]1C[C@H]2C=C[C@H]1CC2)C1CCC1 333803272 ICXQUNXPSVOKQL-VTPLQMEGSA-N 248.370 1.832 0 50 BDAA O=C(O)CNC(=O)c1cccc(C2CC2)c1 582676567 IIGDWMSMIOTTLA-UHFFFAOYSA-N 219.240 1.378 0 50 BDAA COCc1nc(-c2ccccc2OC)nn1C 2100473477 MQOAZGSKISHMGG-UHFFFAOYSA-N 233.271 1.637 0 50 BDAA COC(=O)Nc1sc(C)c(C)c1C(N)=O 442587 JGEGRERLVOVORD-UHFFFAOYSA-N 228.273 1.642 0 50 BDAA Cc1cccc2nc(C(F)(F)F)nc(=O)n12 462642 KQYVMPPNIQKPGN-UHFFFAOYSA-N 229.161 1.417 0 50 BDAA CCn1c(=O)c2nn(C)cc2c2ccccc21 974901 HURAYAOUAUQEEG-UHFFFAOYSA-N 227.267 1.908 0 50 BDAA CC[C@H](C)NC(=O)C(=O)NCCc1ccccc1 2497355 QNQSSAYNTLMSJD-NSHDSACASA-N 248.326 1.260 0 50 BDAA CCN(CC)C(=O)C(=O)Nc1ccccc1C 2838352 PNVASOVFSHPTGB-UHFFFAOYSA-N 234.299 1.802 0 50 BDAA O=C1c2ccccc2C(=O)N1c1cccnc1 4915403 GVWGTAAAAKXKQR-UHFFFAOYSA-N 224.219 1.882 0 50 BDAA Cc1cc(C(=O)Nc2ccc3c(c2)OCO3)on1 6738046 SUQPQIVWQAOGKG-UHFFFAOYSA-N 246.222 1.964 0 50 BDAA O=C(O)/C=C/c1cccnc1Br 306391886 ZKETXDFYCVQZLP-ONEGZZNKSA-N 228.045 1.942 0 50 BDAA CCOC(=O)c1[nH]c(C)c(C(=O)OCC)c1C 97687 XSBSXJAYEPDGSF-UHFFFAOYSA-N 239.271 1.985 0 50 BDAA biogenic,in-vitro Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C 57115 RMMXTBMQSGEXHJ-UHFFFAOYSA-N 231.299 1.550 0 50 BDAA biogenic,world CC(=O)N1CC[C@H](CN(C)C[C@H]2C[C@@H]2C)C1 253369271 ANHIYMXWLVCGTF-CYZMBNFOSA-N 224.348 1.443 0 50 BDAA C[C@@H]1CC(C)(C)C[C@@H]1NC[C@@]1(O)CCOC1 235298206 QFKBIWBIFCGIRN-MDZLAQPJSA-N 227.348 1.552 0 50 BDAA Cn1c(CN)nnc1SCCC(F)(F)F 70913935 VPHUXRFFQKEPFK-UHFFFAOYSA-N 240.254 1.318 0 50 BDAA CCC1(CC)[C@H](NC(N)=O)[C@H](C)[C@H]1OC 245578922 AMGLBWAFDPSPRG-DJLDLDEBSA-N 214.309 1.494 0 50 BDAA C[C@H](CN)N(C)C(=O)c1cccc(F)c1Cl 237635350 SXBNIXSDLVOFOG-SSDOTTSWSA-N 244.697 1.898 0 50 BDAA Cc1cc(C(=O)N[C@@H]2CCC[C@@H]2C(=O)O)co1 129850087 CIMWGHXBDCEBMN-VHSXEESVSA-N 237.255 1.571 0 50 BDAA CCOC(=O)c1oc(Br)nc1C 32915081 DNPOJRGNNVJCRZ-UHFFFAOYSA-N 234.049 1.922 0 50 BDAA CCOc1cc(NCC(C)(C)OC)ncn1 158060076 FMFCOMKYBDJOIZ-UHFFFAOYSA-N 225.292 1.712 0 50 BDAA COc1ncccc1-c1cncc(C(N)=O)c1 32597808 NFQCIONOWSCKND-UHFFFAOYSA-N 229.239 1.251 0 50 BDAA O=C(NCCc1cccc(O)n1)[C@H]1CC12CC2 426511558 DPEOQMLZXQAKII-SNVBAGLBSA-N 232.283 1.246 0 50 BDAA CC(C)(C)OC(=O)n1ccc2c(=O)[nH]cnc21 97756667 MECVZDFNZMOMTB-UHFFFAOYSA-N 235.243 1.508 0 50 BDAA C[C@H](Oc1ccccc1-c1cn[nH]c1)C(=O)O 534581220 HAPZHKFXJAUKHC-QMMMGPOBSA-N 232.239 1.929 0 50 BDAA CC1CCC(N)(CNC(=O)NC(C)C)CC1 725255084 QWIGRVSYECAEJR-UHFFFAOYSA-N 227.352 1.602 0 50 BDAA CCOC(=O)c1cncnc1CC(C)C 675063751 NNTPXWHHNOSGAA-UHFFFAOYSA-N 208.261 1.852 0 50 BDAA Cc1ncn(CCNC(=O)[C@H]2CC23CCC3)c1C 670468578 YGFHYTVRCGMINZ-GFCCVEGCSA-N 247.342 1.806 0 50 BDAA CC[C@H](N[C@@H]1CC(C)(C)OC1(C)C)C(N)=O 132688395 MNZGELBQXQRQMZ-DTWKUNHWSA-N 228.336 1.186 0 50 BDAA CC(C)(C)OC(=O)N1CCC(C(=O)O)=C(F)C1 1772801197 AXOXKYRGIDAECD-UHFFFAOYSA-N 245.250 1.935 0 50 BDAA COc1cc(CO)ccc1Br 40448303 KXUYHKRDJBTPDF-UHFFFAOYSA-N 217.062 1.950 0 50 BDAA in-vitro CN[C@H]1CCN(C(=O)OC(C)(C)C)C1 39084822 OKUCEQDKBKYEJY-QMMMGPOBSA-N 200.282 1.215 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CC[C@]2(C[C@@H]2CO)C1 95742951 CJKAAFNTBCOVOE-SKDRFNHKSA-N 227.304 1.626 0 50 BDAA in-vitro CCC1CN(CC(=O)NCCc2ccccn2)C1 585122188 PYWZKHKLEUCXGT-UHFFFAOYSA-N 247.342 1.082 0 50 BDAA CC(C)Cc1nsc(N2Cc3c[nH]nc3C2)n1 408518566 NZINHYBFOPCSJM-UHFFFAOYSA-N 249.343 1.980 0 50 BDAA CCOC(=O)Cn1c(=O)oc2ccccc21 243320 WPYCPWHVMGKKRF-UHFFFAOYSA-N 221.212 1.158 0 50 BDAA in-vitro CCn1nc(C(=O)N(C)C)c(=O)c2ccccc21 332681099 FCSLQBOKZSJHSD-UHFFFAOYSA-N 245.282 1.118 0 50 BDAA C[C@@H](O)Cc1nnc(S)n1-c1ccccc1 5687686 VKWHGQNWCYOJIJ-MRVPVSSYSA-N 235.312 1.479 0 50 BDAA COC(=O)c1ocnc1Br 165265297 UTDUILHCYGNBNZ-UHFFFAOYSA-N 205.995 1.224 0 50 BDAA CN(CC[C@H]1CCCCO1)c1cncc(N)n1 1857683321 ZNDXFKHBFLLBFX-SNVBAGLBSA-N 236.319 1.454 0 50 BDAA N[C@@H](CO)c1cc(Cl)cc(Cl)c1 4284376 LRORZXIRKBZZAG-QMMMGPOBSA-N 206.072 1.986 0 50 BDAA in-vitro Nc1ccc(O)c(Cc2cc(N)ccc2O)c1 22116185 HLIGKHFHQXRAOX-UHFFFAOYSA-N 230.267 1.853 0 50 BDAA in-vitro N[C@]1(C(=O)O)CCCN(Cc2ccccc2)C1 26896459 SIHICTGIUNQECV-CYBMUJFWSA-N 234.299 1.065 0 50 BDAA in-vitro O=c1nc(O)cc2c(Br)cccn12 1857782236 XGKROIJYKCPGFQ-UHFFFAOYSA-N 241.044 1.163 0 50 BDAA O=C(O)C1(C(=O)N2C[C@@H]3CCCC[C@H]3C2)CC1 154972922 DQDIMSKNJXFVRP-UWVGGRQHSA-N 237.299 1.500 0 50 BDAA C=Cn1cc(CNC2CCSCC2)cn1 194355934 RASNQRMLDDTVOL-UHFFFAOYSA-N 223.345 1.969 0 50 BDAA O=C([C@@H]1CCC(F)(F)C1)N1CCOCC1 308607806 VLQPDRNENKMMMX-MRVPVSSYSA-N 219.231 1.281 0 50 BDAA NC(=O)c1ccnc(NCC[C@H]2CCCOC2)c1 534584096 JLKWQKBOJXGSAC-SNVBAGLBSA-N 249.314 1.409 0 50 BDAA COCc1nc(-c2ccc(OC)nc2)nn1C 2100557121 NEFNWPHNGFUYHT-UHFFFAOYSA-N 234.259 1.032 0 50 BDAA CN(C(=O)C1CC1)c1nc2ccccc2n1C 120422472 INUHUKQWXCRMMO-UHFFFAOYSA-N 229.283 1.946 0 50 BDAA O=Cc1cccn1S(=O)(=O)c1ccccc1 158254 XZMIDORMXBMWTQ-UHFFFAOYSA-N 235.264 1.538 0 50 BDAA O=C1CCCN1c1ccc(N2CCCC2=O)cc1 340377 BOILDXNHBGQJJE-UHFFFAOYSA-N 244.294 1.940 0 50 BDAA CC(C)NC(=S)NC(=O)c1cccnc1 610777 XARRLSTVNXRYOG-UHFFFAOYSA-N 223.301 1.094 0 50 BDAA Nc1ccc(C(=O)O)c(Br)c1 1566365 AQBXIOGPHBWBFP-UHFFFAOYSA-N 216.034 1.730 0 50 BDAA in-vitro C[C@@H]1C[C@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)O 134068916 ZKHHNWPRCVVSIZ-YUSALJHKSA-N 247.294 1.455 0 50 BDAA c1ccc([C@H]2NCCN3CCC[C@@H]23)cc1 23549858 WLVJVWZEFAATBB-QWHCGFSZSA-N 202.301 1.795 0 50 BDAA CCc1nc2nc3c(cn2n1)C(=O)CC(C)(C)C3 8731915 LXOKQPNQTHBLDT-UHFFFAOYSA-N 244.298 1.842 0 50 BDAA O=C1NCCNc2c1cnc1c(F)cccc21 53994729 WMWPNNXQSQKUGV-UHFFFAOYSA-N 231.230 1.529 0 50 BDAA COc1cc(SC)c(OC)cc1CCN 27298508 UPZMYCMLLQTYEM-UHFFFAOYSA-N 227.329 1.927 0 50 BDAA in-vitro Nc1ncnc(Nc2ccc(F)c(F)c2)n1 20153868 VVHNNGPIZKECCM-UHFFFAOYSA-N 223.186 1.476 0 50 BDAA CCOC(=O)C1=C(N)S[C@@H]2CCC[C@@H]12 22298990 JKYNTRZZBVMJCV-RNFRBKRXSA-N 213.302 1.635 0 50 BDAA CC(C)(CN)C(=O)Nn1cnc2ccccc21 150765830 IMSXVCQWWLMEJB-UHFFFAOYSA-N 232.287 1.091 0 50 BDAA COC(=O)c1cc(O)c2nc(C)oc2c1 260651939 FMUXAMAVGXKCMF-UHFFFAOYSA-N 207.185 1.628 0 50 BDAA CN(Cc1ccc(Cl)cc1)S(C)(=O)=O 20492425 WOMBQCHHWUTQEC-UHFFFAOYSA-N 233.720 1.731 0 50 BDAA Cc1[nH]ccc1C(=O)N1CCC[C@H]([C@@H](C)N)C1 237323093 AYAAEUKLMZOEJE-KOLCDFICSA-N 235.331 1.523 0 50 BDAA Cn1cccc1C(=O)N[C@H]1CC[C@@H](F)C1 334280879 RWFGMQZKBOTEMM-BDAKNGLRSA-N 210.252 1.646 0 50 BDAA Cc1ccc2[nH]c3c(NN)ncnc3c2c1 215665775 LHQDFINHZCEAFX-UHFFFAOYSA-N 213.244 1.705 0 50 BDAA CC[C@]1(C(=O)O)CCCN1C(=O)[C@H]1CCCO1 157709807 YENNIIFWOKKYJE-BXKDBHETSA-N 241.287 1.021 0 50 BDAA Cc1ocnc1C(=O)N1CCC12CCC2 335277166 CEVBSIZMXCVVNJ-UHFFFAOYSA-N 206.245 1.752 0 50 BDAA Cc1cc(CN2CCC[C@@H]2C(F)F)n(C)n1 335636330 ATXFIPQTEAYAHY-SNVBAGLBSA-N 229.274 1.958 0 50 BDAA Cc1cc(C)n(CCCNCc2ncc[nH]2)n1 134294027 SJHVXJHOIYKRPD-UHFFFAOYSA-N 233.319 1.403 0 50 BDAA COC(=O)c1ncc(F)cc1Br 47202530 BXVIPHUMAZBNSW-UHFFFAOYSA-N 234.024 1.770 0 50 BDAA O=C(NCCc1cccc(O)n1)[C@@H]1CC12CC2 426511557 DPEOQMLZXQAKII-JTQLQIEISA-N 232.283 1.246 0 50 BDAA NC1(c2cccc(Cl)c2F)COC1 95630832 IKINDHSSQXYIQA-UHFFFAOYSA-N 201.628 1.663 0 50 BDAA CC(C)(C)N[C@@H]1CC(=O)N(c2ccccc2)C1=O 95952495 RBSFXHPVVMLFJI-LLVKDONJSA-N 246.310 1.707 0 50 BDAA O[C@H]1[C@]23CCC[C@]2(C3)[C@@H](O)[C@]23CCC[C@]12C3 253615548 OOCVEKZQVWCOPA-XUYNTYLMSA-N 220.312 1.843 0 50 BDAA N[C@H]1[C@H]2C[C@H]3C(=O)N[C@@H]1[C@@H]3C21CCCCC1 601012558 MQOPIMNZUGACCY-MVCUBJFGSA-N 220.316 1.029 0 50 BDAA CCCc1cnc(C)nc1NCCn1cncn1 534672324 HTAMYWWZSILGFJ-UHFFFAOYSA-N 246.318 1.441 0 50 BDAA CCNCc1cc(-c2ccc(F)cc2N)n[nH]1 725264709 LXJGUZVCZLARQV-UHFFFAOYSA-N 234.278 1.908 0 50 BDAA CC1([C@H](O)CNc2ncc(Cl)c(O)n2)CC1 1875294341 FMAURKYZUGVFOE-SSDOTTSWSA-N 243.694 1.409 0 50 BDAA C=CC(=O)N[C@@H]1CC[C@H](CO)C(C)(C)[C@@H]1C 1875376119 MROHWDROFBDJAK-GMTAPVOTSA-N 225.332 1.722 0 50 BDAA CC[C@@H](C(=O)NCC1CCC1)N(C)CC 952867835 TVBHELLRKRHBQK-NSHDSACASA-N 212.337 1.633 0 50 BDAA C[C@H]1C[C@H](N)CCN1C(=O)OC(C)(C)C 44682149 OGIPSHDJYIEDKG-DTWKUNHWSA-N 214.309 1.733 0 50 BDAA in-vitro C=CC(=O)N[C@@H]1CCC(F)(F)C[C@H]1F 1775997657 OGMKXJDGNPONSG-RNFRBKRXSA-N 207.195 1.815 0 50 BDAA C[C@@H]1C[C@H](C(=O)NOCCO)CC(C)(C)C1 584908869 VEDDMVPRPGBUKW-ZJUUUORDSA-N 229.320 1.489 0 50 BDAA CCC(CC)N1C[C@@H](C)O[C@@H](C(=O)OC)C1 170595557 JLLOPEBWFFQRCO-MWLCHTKSSA-N 229.320 1.437 0 50 BDAA c1ccc2c(CNC3=NCCN3)cccc2c1 96027935 PCGPBIZZOBEWMS-UHFFFAOYSA-N 225.295 1.889 0 50 BDAA COCCn1ncc2c([nH]c3ccccc32)c1=O 642119199 ZFJMIFUUIVPGRS-UHFFFAOYSA-N 243.266 1.524 0 50 BDAA CC[C@@H]1CN(c2ccncc2F)CCN1C 1506414395 PJUMRLCPINZQMT-SNVBAGLBSA-N 223.295 1.751 0 50 BDAA O[C@H](CN1CCOCC1)c1ccccc1 19784974 CKCUWHAMJDWXOH-GFCCVEGCSA-N 207.273 1.052 0 50 BDAA C=CC(=O)N1CCC[C@H](OCC(F)(F)F)C1 820436737 KUHGVAKEPAFYLM-QMMMGPOBSA-N 237.221 1.742 0 50 BDAA O=C(O)c1ccccc1N1CCOCC1 159005 XUBUJTVBAXQIKG-UHFFFAOYSA-N 207.229 1.221 0 50 BDAA in-vitro CCN1CCN(c2ccc(CO)cc2)CC1 2563839 HWFUWSSTCWTUSE-UHFFFAOYSA-N 220.316 1.321 0 50 BDAA in-vitro CC(C)OC(=O)C1(C(=O)OC(C)C)CC(=O)C1 4228180 WOHVVNMAISCDLA-UHFFFAOYSA-N 242.271 1.239 0 50 BDAA in-vitro C1CCc2nnc([C@H]3CCCNC3)n2CC1 9458297 RMOJOJDSSOTAMN-JTQLQIEISA-N 220.320 1.472 0 50 BDAA in-vitro Cc1cccc(NCCCO[C@@H]2CCOC2)n1 157952706 ZFVRONUHTHHDDJ-GFCCVEGCSA-N 236.315 1.998 0 50 BDAA CN(C)C[C@H]1CN(Cc2ccccc2)CCO1 34081934 FQCYGFFRWTZCGJ-AWEZNQCLSA-N 234.343 1.449 0 50 BDAA in-vitro C[C@H](C(=O)NCc1ccccc1F)C1CNC1 163841636 HRENFJGVPWBVNT-VIFPVBQESA-N 236.290 1.297 0 50 BDAA CCC(=O)Nc1cccc(C(=O)NC)c1 13021590 QVNXLIOIEOOSMW-UHFFFAOYSA-N 206.245 1.395 0 50 BDAA CCC(=O)N[C@H]1CCCc2nc(N(C)C)ncc21 14951764 VHHIGBKMWCHYJV-JTQLQIEISA-N 248.330 1.446 0 50 BDAA Nn1nnnc1Nc1cccc2ccccc12 15800023 DGDHAVVIOLLIDO-UHFFFAOYSA-N 226.243 1.284 0 50 BDAA C[C@H](Cc1ccsc1)NC(=O)c1ccnnc1 19782225 YSRHAECLDZOEOY-SECBINFHSA-N 247.323 1.899 0 50 BDAA C[C@H]1C(=O)CCCN1C(=O)OC(C)(C)C 22114311 GZOHWMOHDHOZOR-QMMMGPOBSA-N 213.277 1.975 0 50 BDAA in-vitro CC[C@]1(C)COCCN1C(=O)c1ccnnc1 408090118 UQGPVCVNXSDBTH-GFCCVEGCSA-N 235.287 1.118 0 50 BDAA O=C1NCCC[C@H]1n1ccnc1-c1nccs1 1875242936 ISFQWAXQVKRRCA-MRVPVSSYSA-N 248.311 1.458 0 50 BDAA Nc1cccc(NC(=O)c2cccnc2)c1 12480655 AOFYAWXZEPQFIW-UHFFFAOYSA-N 213.240 1.916 0 50 BDAA in-vitro CC1(C(=O)N2C[C@@H](N)C3(CCC3)C2)CC=CC1 1775962065 QOKYRXIRWYPHGK-LLVKDONJSA-N 234.343 1.683 0 50 BDAA Cc1nc2ccc(NC(=O)[C@H](C)O)cc2s1 276156141 RSIOZWLCVIOOCY-LURJTMIESA-N 236.296 1.924 0 50 BDAA C[C@H]1[C@@H](O)CCCN1CC1CC(F)(F)C1 335376023 QEUARENZXVLZLC-WPRPVWTQSA-N 219.275 1.877 0 50 BDAA NCCc1ccc(C(F)(F)F)c2c1OCCO2 217856344 VPHCDLYNPYCCNS-UHFFFAOYSA-N 247.216 1.978 0 50 BDAA CCOC(=O)/C=C1/OC(=O)c2ccccc21 146675016 YUYJWUQIKNLSPN-JXMROGBWSA-N 218.208 1.761 0 50 BDAA CC[C@]1(c2ccccc2)NC(=O)N(C)C1=O 453 GMHKMTDVRCWUDX-GFCCVEGCSA-N 218.256 1.474 0 50 BDAA world Cc1ccc(C(=O)Cn2cncn2)cc1 175028 ZFWAVFITNQYLMB-UHFFFAOYSA-N 201.229 1.469 0 50 BDAA O=C(N[C@@H]1CSCC1=O)c1ccccc1 227134 NIXOCXSONMLYOE-SECBINFHSA-N 221.281 1.101 0 50 BDAA O=C(Nc1ncccn1)c1cccc(F)c1 338525 ZEBIRXNMLPFURU-UHFFFAOYSA-N 217.203 1.868 0 50 BDAA CN(C)CCCn1cnc2ccccc21 350294 JLTDIDMXNFDJAY-UHFFFAOYSA-N 203.289 1.988 0 50 BDAA NC(=O)c1cc(N)ccc1N1CCCCC1 376746 LUAYPIWXMDEQHJ-UHFFFAOYSA-N 219.288 1.358 0 50 BDAA CCn1nnc(NC(=O)c2cccc(C)c2)n1 557393 PDRYWTAXZMNURK-UHFFFAOYSA-N 231.259 1.254 0 50 BDAA Cc1noc(C)c1C(=O)Nc1ccccn1 1052042 QTPSGYZZGSDQGR-UHFFFAOYSA-N 217.228 1.939 0 50 BDAA O=C1C=CCN1[C@@H](CO)c1ccccc1 2511837 IPPHIZDKNVGDJX-NSHDSACASA-N 203.241 1.118 0 50 BDAA Cc1cc(C)nc(N2CCC[C@@H](C(=O)O)C2)n1 4399972 YCSSRSNBRMYUKP-SNVBAGLBSA-N 235.287 1.394 0 50 BDAA CCCn1c(CNC=O)nc2ccccc21 4810521 OMJHLKSKMPBMPH-UHFFFAOYSA-N 217.272 1.692 0 50 BDAA O=C([C@@H]1CNc2ccccc2O1)N1CCCC1 7466060 OKXULTYAOOTBMI-LBPRGKRZSA-N 232.283 1.482 0 50 BDAA CCN1CN=C(Nc2nc3ccccc3o2)NC1 8997562 FKSLZTFGIARUGJ-UHFFFAOYSA-N 245.286 1.436 0 50 BDAA CC/C=C(\C)CN1CCN2CCN(C)C[C@@H]2C1 65375272 VMUOXXHUFBPPIN-BRRGFWCPSA-N 237.391 1.274 0 50 BDAA CSc1nnc(-c2ccncc2)n1CCO 10312577 BFUKEXMCRFPUKA-UHFFFAOYSA-N 236.300 1.054 0 50 BDAA CC(C)[C@H](N)CN[C@@H]1CCCCC[C@H]1N 331966779 KYLSMSPCRIIFFL-IJLUTSLNSA-N 213.369 1.219 0 50 BDAA O=S(=O)(NCc1ccco1)c1ccccc1 2489669 XBKYSJYBCSCYCW-UHFFFAOYSA-N 237.280 1.758 0 50 BDAA C[C@@H]1C[C@@H](C)CN(C(=O)CSCC(=O)O)C1 2667428 PBXZBMCZYSMVLN-RKDXNWHRSA-N 245.344 1.309 0 50 BDAA biogenic CCO[C@]1(CO)CCOc2cccnc21 214470986 WYLKXTCIJPQYKK-NSHDSACASA-N 209.245 1.088 0 50 BDAA COC1(C)CN(C(=O)c2sccc2F)C1 335896385 OZYBABXHYMDZBC-UHFFFAOYSA-N 229.276 1.748 0 50 BDAA Cc1ccc(NCc2cnnn2C)c(C)n1 158879521 BHXAWTXOQYQRNK-UHFFFAOYSA-N 217.276 1.439 0 50 BDAA CC(C)(C)OC(=O)N1CC(N2CC(F)C2)C1 72267081 OHVJYJRGWBFBGR-UHFFFAOYSA-N 230.283 1.259 0 50 BDAA CCCCn1c(=O)c(=O)[nH]c2ccccc21 40545779 WJCQVTLCFNBGME-UHFFFAOYSA-N 218.256 1.490 0 50 BDAA O=S(=O)(C1(Cl)CC1)C1(Cl)CC1 45028144 LEYOXMLEUJOPNO-UHFFFAOYSA-N 215.101 1.859 0 50 BDAA O=C(NCC(F)F)c1cc2n(n1)CCCC2 334649149 XRNUHXXDLDVNTO-UHFFFAOYSA-N 229.230 1.214 0 50 BDAA O=[n+]1c(-c2ccc(F)cc2)cn(O)c2c1CCC2 334157100 ROXULNKVBBIMHO-UHFFFAOYSA-N 247.249 1.935 0 50 BDAA COC(=O)c1cn(-c2ccccc2)cn1 95932353 PLFZRIONUNNYOY-UHFFFAOYSA-N 202.213 1.659 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2C[C@H](N)[C@H]1C2 238856520 WDLJVXLPYIOWOZ-XHNCKOQMSA-N 212.293 1.343 0 50 BDAA C[C@H]1C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 238493219 SZFDJSLFSMVIOM-BQBZGAKWSA-N 215.249 1.469 0 50 BDAA COCC[C@@H](C)NCCc1nc(C2CC2)no1 824377520 HLRWOBUHVXOYPR-SECBINFHSA-N 239.319 1.504 0 50 BDAA COCCC(=O)N1CCC[C@@H](CCOC)C1 584893080 HDJWDBJIYFLDJV-NSHDSACASA-N 229.320 1.298 0 50 BDAA Cc1cccc(OC2CN(C[C@@H](O)C3CC3)C2)c1 670451596 KQXNWDKTTJBNPC-OAHLLOKOSA-N 247.338 1.829 0 50 BDAA COc1cn2c(Br)cnc2cn1 66322889 FSJPJGFVJOHUAR-UHFFFAOYSA-N 228.049 1.500 0 50 BDAA in-vitro C=CC(=O)N[C@H](CO)c1c(C)cc(C)cc1C 1875367664 AXLWVIWFSBOVAU-GFCCVEGCSA-N 233.311 1.947 0 50 BDAA C[C@H](NCC(C)(C)O)c1ccsn1 1775991876 NNADXAVYVITOGW-ZETCQYMHSA-N 200.307 1.565 0 50 BDAA CC(C)Cc1nc([C@@H]2CCO[C@H]2C)n[nH]1 1776005381 IJCWSAFXWITMGB-DTWKUNHWSA-N 209.293 1.896 0 50 BDAA COc1cccc(Cn2cnc(C)c(C)c2=O)n1 188205901 RREYBRTUJVDIJW-UHFFFAOYSA-N 245.282 1.312 0 50 BDAA Cc1cnn(Cc2noc(C(C)C)n2)c(=O)c1 195434216 NSKFSKQWZDLLKP-UHFFFAOYSA-N 234.259 1.106 0 50 BDAA C[C@H](C(=O)NCC(C)(C)C1CC1)[C@@H](C)C(=O)O 725263318 JFVMJLXMNIEOLE-DTWKUNHWSA-N 241.331 1.896 0 50 BDAA CC(C)(C)OC(=O)N[C@@H](CN)CC(F)(F)F 698519055 BQZRRMJPWXIETB-ZCFIWIBFSA-N 242.241 1.791 0 50 BDAA CC(C)(C)OC(=O)N[C@@H]1[C@H]2CC[C@H]1NC2 238853865 LKMTYLUKCLIYBU-DJLDLDEBSA-N 212.293 1.262 0 50 BDAA in-vitro C[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1N 22130030 UMBWKSXEVUZEMI-BDAKNGLRSA-N 214.309 1.591 0 50 BDAA in-vitro OC[C@H]1CC[C@H](CO)N1Cc1ccccc1 34504665 KDHJNPHFSBLEMM-CHWSQXEVSA-N 221.300 1.004 0 50 BDAA in-vitro C=CC(=O)N1CC(OCc2ccccc2F)C1 1776007114 ARVDXSYCSOIMAA-UHFFFAOYSA-N 235.258 1.739 0 50 BDAA CC(=O)O[C@H](c1c[nH]cn1)C(F)(F)F 5685878 ORUFOCLYOULORH-ZCFIWIBFSA-N 208.139 1.576 0 50 BDAA COc1ccc(-c2ccc(N)nn2)cc1 15021765 PCPMUYYPWJFHEQ-UHFFFAOYSA-N 201.229 1.734 0 50 BDAA in-vitro COCCNCc1ccc2[nH]ccc2c1 15424206 NLFOLSCWDSUFTK-UHFFFAOYSA-N 204.273 1.904 0 50 BDAA O=C(O)c1cc(CN2CCCCC2)on1 4237835 NARCGKIHGJYFGP-UHFFFAOYSA-N 210.233 1.359 0 50 BDAA in-vitro CC(C)CC(=O)N1CCC(C(=O)O)CC1 11566520 WTTTVJRTMHFDHO-UHFFFAOYSA-N 213.277 1.356 0 50 BDAA in-vitro O=C(O)Cn1ccc(=O)c2ccccc21 26507922 IVUSDAZOMBVFMI-UHFFFAOYSA-N 203.197 1.086 0 50 BDAA biogenic,in-vitro Cc1ncc(C[n+]2ccccc2C)c(N)n1 230267 UKALEFDQJPYCBH-UHFFFAOYSA-N 215.280 1.011 0 50 BDAA Cc1ccc(C(=O)Nn2cnnc2)cc1Cl 317870 JDHVRSVMCQUWAE-UHFFFAOYSA-N 236.662 1.624 0 50 BDAA CCc1nnc2sc(-c3ccc(N)cc3)nn12 556353 GAJKVTDZIAHPIA-UHFFFAOYSA-N 245.311 1.997 0 50 BDAA CCCCN1C(=O)c2ccc(N)cc2C1=O 1569011 HCVCNKOLEMUCHT-UHFFFAOYSA-N 218.256 1.665 0 50 BDAA O=C(O)[C@H](C[C@H]1CCCCN1)C(F)(F)F 6185617 PQIQQLVQNDTREE-RQJHMYQMSA-N 225.210 1.782 0 50 BDAA in-vitro CCOCCCNC1CCN(C(C)=O)CC1 3028960 BDWRRYWYDLJVHD-UHFFFAOYSA-N 228.336 1.014 0 50 BDAA COc1ccc(Cl)cc1CNC[C@H](C)O 6730045 UFQIFJUKTPDMGO-QMMMGPOBSA-N 229.707 1.819 0 50 BDAA O=C1NCCCC[C@H]1NC1Cc2ccccc2C1 23283351 WCZQTRRXOVQQAY-CQSZACIVSA-N 244.338 1.412 0 50 BDAA COc1ccc(/C(=C\C(=O)O)C(=O)O)cc1 5358452 QUPAHTUIJMRCDZ-RMKNXTFCSA-N 222.196 1.248 0 50 BDAA CCCNC(=O)[C@H](C)N1CCO[C@@H](CC)C1 229171578 YJOCADSOOTUFNV-QWRGUYRKSA-N 228.336 1.012 0 50 BDAA C[C@@H](O)CNCC1=Cc2ccccc2OC1 125201909 LYWPYBQCCQBRDD-SNVBAGLBSA-N 219.284 1.433 0 50 BDAA CS(=O)(=O)c1nc2ccccc2s1 39662 YZOXPLQWARQVEJ-UHFFFAOYSA-N 213.283 1.700 0 50 BDAA biogenic,in-vitro CC[C@H](NC(=O)OC(C)(C)C)C(=O)O 2384824 PNFVIPIQXAIUAY-LURJTMIESA-N 203.238 1.374 0 50 BDAA biogenic,in-vitro CC(=O)NC1CN(C[C@H]2C(C)=CCC[C@H]2C)C1 253430284 KMAVLBBZELBFIT-RISCZKNCSA-N 236.359 1.799 0 50 BDAA Clc1ncc2ncnc(Cl)c2n1 34415167 FVNFFJZCBGWGDZ-UHFFFAOYSA-N 201.016 1.727 0 50 BDAA CCN(Cc1cn(C)nn1)C(=O)[C@@H]1[C@H]2CCC[C@H]21 329465515 RJLYMZVJYWCNSU-GDNZZTSVSA-N 248.330 1.210 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2CC(=O)C[C@@H]2C1 34597800 GGNDIMLSSMWKDR-RKDXNWHRSA-N 225.288 1.832 0 50 BDAA COc1ccnc(NC(=O)CC2CC2)c1 129444350 TYWZYHHIKTWGTQ-UHFFFAOYSA-N 206.245 1.829 0 50 BDAA Cc1cc(CN[C@@H]2CC[C@@H](F)C2)n(C)n1 334931238 QHCTVMHJMZXSED-NXEZZACHSA-N 211.284 1.709 0 50 BDAA Cc1cnc(N2C[C@H](C)[S@@](=O)[C@H](C)C2)s1 336406814 LXMPIZDVNSBOCY-ZZCKJEPUSA-N 244.385 1.797 0 50 BDAA COC(C)(C)C(=O)NCC1(O)CCCCC1 174738088 JCGCLNOUOFFEIN-UHFFFAOYSA-N 229.320 1.223 0 50 BDAA COCCOc1cccc(Cl)c1N 132680659 VRCPKPIAVIOZAJ-UHFFFAOYSA-N 201.653 1.947 0 50 BDAA COc1ccc([C@H]2CCCN(C)C2)cn1 48564117 IEUVJJGBKMXGRU-NSHDSACASA-N 206.289 1.899 0 50 BDAA CCO[C@H]1C[C@H]1C(=O)Nc1ccc(C)nc1 178611061 FYELHIRQLRWSFD-MNOVXSKESA-N 220.272 1.754 0 50 BDAA Cc1cc(N2CC[C@H]2C)n2ncnc2n1 619698631 ZMBGGBZUKJZNQE-MRVPVSSYSA-N 203.249 1.031 0 50 BDAA NCCCNC(=O)O[C@@H]1CCC=CCCC1 98050694 MMNVKTBTNQJBEE-LLVKDONJSA-N 226.320 1.950 0 50 BDAA COC(=O)CCn1ccc(Br)n1 252508926 XXNNZCYFXWMFQI-UHFFFAOYSA-N 233.065 1.209 0 50 BDAA CCCNS(=O)(=O)c1cccc(F)c1C 266200513 KMSRMUDEUDCZFP-UHFFFAOYSA-N 231.292 1.822 0 50 BDAA COc1cc(NC(=O)[C@@H](C)OC)ccc1O 281856473 SSMRVTUJBSVTAC-SSDOTTSWSA-N 225.244 1.374 0 50 BDAA O=C(OCc1ccccc1)N1C[C@H]2C[C@]2(CO)C1 575447770 UFGWUTLIQUXXEX-TZMCWYRMSA-N 247.294 1.637 0 50 BDAA COCc1n[nH]c(CCc2c(C)nn(C)c2C)n1 670434577 BMZDGVQDLNRZNV-UHFFFAOYSA-N 249.318 1.087 0 50 BDAA COc1ccc2c(=O)oc(O)nc2c1F 675050615 BXRKZBNZZAAGGN-UHFFFAOYSA-N 211.148 1.041 0 50 BDAA N[C@@H](C1CCCCC1)C1(O)CCNCC1 958527897 HXODNHKBYNLREV-NSHDSACASA-N 212.337 1.009 0 50 BDAA CCCCN(CCCO)c1ncnc2[nH]ccc12 271674562 ITZVUNNSCLIQHF-UHFFFAOYSA-N 248.330 1.947 0 50 BDAA CC(C)(C)OC(=O)Nc1ncns1 39091329 HKRDLXVLFKXELZ-UHFFFAOYSA-N 201.251 1.885 0 50 BDAA in-vitro COC(=O)c1cc(Br)cnc1C 40546590 UZSAODVBMBLKCX-UHFFFAOYSA-N 230.061 1.939 0 50 BDAA in-vitro COC(=O)Cc1cccc(NC(=O)CC2CC2)n1 170090418 IULZEWPDXKTYDV-UHFFFAOYSA-N 248.282 1.536 0 50 BDAA C[C@H](NC(=O)c1cccn1C)c1cnccn1 585130702 ZIUMPNINFISHBX-VIFPVBQESA-N 230.271 1.306 0 50 BDAA CC(C)(C)OC(=O)N[C@H]1CNC[C@@H](F)C1 95743475 ACHGEWOGBWGEEL-JGVFFNPUSA-N 218.272 1.211 0 50 BDAA in-vitro CC(=O)NCc1ccc2c(=O)cc[nH]c2c1 684168494 HNYQSOWQLHNJGC-UHFFFAOYSA-N 216.240 1.164 0 50 BDAA CC1(C)C[C@@H](NC2(CO)CCC2)CCO1 634681990 DUIMZPWKAWUXBF-JTQLQIEISA-N 213.321 1.449 0 50 BDAA COC(Cn1nc2ccccc2n1)OC 5720025 CZQLCYHOYFMWLR-UHFFFAOYSA-N 207.233 1.050 0 50 BDAA O=c1[nH]c2cc(F)ccc2n1-c1ncccn1 169837182 GYSVOWLHDMFMEO-UHFFFAOYSA-N 230.202 1.248 0 50 BDAA O=C(O)[C@H]1CC(=O)N(Cc2ccccc2)C1 151450 VYKQDWPBYULGPF-JTQLQIEISA-N 219.240 1.120 0 50 BDAA in-vitro O=Cc1ccc(O)c(Br)c1 1410691 UOTMHAOCAJROQF-UHFFFAOYSA-N 201.019 1.967 0 50 BDAA biogenic,in-vitro CNC(=O)N1CCN(c2ccc(F)cc2)CC1 9875531 ZCLXPCPQMQUKPA-UHFFFAOYSA-N 237.278 1.287 0 50 BDAA CC(C)N(CCN1CCNCC1)C(C)C 20026870 IDWCYRNCJHGJAL-UHFFFAOYSA-N 213.369 1.010 0 50 BDAA in-vitro CC(C)(NC(=O)C1CC1)c1nnc2n1CCCC2 2325758936 MWWJURHTXDANRU-UHFFFAOYSA-N 248.330 1.376 0 50 BDAA Nc1c[nH]nc1[C@H]1CCN(C(=O)C2CCC2)C1 864380127 UQBIRIBIUWZNNM-VIFPVBQESA-N 234.303 1.108 0 50 BDAA O=C(O)[C@H]1CCCN1C(=O)NC1CCCCC1 477263 MCMRHIIVSHWBEA-SNVBAGLBSA-N 240.303 1.578 0 50 BDAA CCOC(=O)CCSCC(=O)OCC 1621735 VKVGPGWOHFRXIG-UHFFFAOYSA-N 220.290 1.236 0 50 BDAA CC[C@@H](CO)NCc1ccc2c(c1)OCO2 4290947 BAGYVQMSXHKUFC-JTQLQIEISA-N 223.272 1.276 0 50 BDAA CC(C)CO[C@H]1C(=O)CCC[C@H]1CC(=O)O 4839461 ZGLOOFZDWDJHCH-JOYOIKCWSA-N 228.288 1.872 0 50 BDAA O=C(O)c1cncc(I)c1 6091394 UPFHREFMESXXLW-UHFFFAOYSA-N 249.007 1.384 0 50 BDAA CC(=O)c1sc(N2CCN(C)CC2)nc1C 7983117 LMNATHWBVMREBU-UHFFFAOYSA-N 239.344 1.406 0 50 BDAA Cc1ccc(-c2cccc3c2O[C@H](CN)C3)nn1 67739719 GDQUZCUHSLNJAI-NSHDSACASA-N 241.294 1.714 0 50 BDAA CCCC[C@@H](CO)n1cnc2cnccc2c1=O 32517837 UAEAOHZXZITWJP-JTQLQIEISA-N 247.298 1.515 0 50 BDAA CCC[C@@H](NC(=O)OC(C)(C)C)C(=O)O 1731781 INWOAUUPYIXDHN-SSDOTTSWSA-N 217.265 1.764 0 50 BDAA biogenic,in-vitro CCCC[C@]1(CC)C(=N)NC(=O)NC1=O 2895903 HQKKVUATDCAHCN-SNVBAGLBSA-N 211.265 1.390 0 50 BDAA biogenic Cc1ccc(C(=O)N2CCCCCO2)nn1 333163061 OIGUQEYBIKYKBS-UHFFFAOYSA-N 221.260 1.343 0 50 BDAA C[C@@H]1C[C@@H](C)CN(C(=O)/C=C/CN(C)C)C1 491684289 DJNRNWDXYHIUIX-IEVRTODYSA-N 224.348 1.609 0 50 BDAA CC1(C(=O)N2CC(O)(C3CC3)C2)C[C@@H]2C[C@H]2C1 335839110 UGCYVYIHWCRLSE-UWVGGRQHSA-N 235.327 1.406 0 50 BDAA CC(=O)c1cnc2ccnn2c1/C=C/N(C)C 72406725 PCLKTEWKPFWQAJ-FNORWQNLSA-N 230.271 1.464 0 50 BDAA Cc1ncc(N2C[C@@H](C)[C@](O)(C(C)C)C2)nc1C 92036936 VSQVAMRTHGTCEN-QMTHXVAHSA-N 249.358 1.937 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@@H]2[C@H](O)CC[C@H]21 261507611 KEZZKTYQLOJDSX-IVZWLZJFSA-N 227.304 1.767 0 50 BDAA Cc1cc(C)nc(N[C@H](C)Cn2cncn2)n1 270278520 LRUMDINWMQCRFQ-SNVBAGLBSA-N 232.291 1.186 0 50 BDAA Cn1cncc1[C@@H]1[C@@H](CO)CCCN1C1CC1 390822158 NEXMBLHCCYTXQB-MFKMUULPSA-N 235.331 1.328 0 50 BDAA CC(C)(C)[C@H](CN1CCCC1)NS(C)(=O)=O 820701073 HXNJTFDKGZSXAW-JTQLQIEISA-N 248.392 1.046 0 50 BDAA C=CC(=O)N1CC2(CCOCC2)[C@@H]1C1CC1 585086926 SKPLRESVQFHNBT-LBPRGKRZSA-N 221.300 1.590 0 50 BDAA CNC(=O)CCC(C)(C)NC(=O)[C@@H]1CC1(C)C 952971693 FUQYHXGCNSUZKK-VIFPVBQESA-N 240.347 1.454 0 50 BDAA COc1cc(C)nc(N(C)Cc2ncccn2)n1 895061709 GWBMZKKDEVMCAY-UHFFFAOYSA-N 245.286 1.220 0 50 BDAA CSC1(C(=O)Nc2cncc(F)n2)CC1 1775999675 UINAPRWPMOKSMB-UHFFFAOYSA-N 227.264 1.450 0 50 BDAA C=CC(=O)NC[C@H]1CC(c2ccc(C)cc2)=NO1 1335324427 PDZAHWYBUYFWSX-GFCCVEGCSA-N 244.294 1.790 0 50 BDAA C=CC(=O)NCc1ccccc1Cn1cncn1 1356520780 OOLRLKYPMXMVPW-UHFFFAOYSA-N 242.282 1.129 0 50 BDAA C[C@H](O)C1CN(C(=O)C[C@H]2C[C@H]3CC[C@H]2C3)C1 585127557 DECLTOBOGQFHMM-FIQHERPVSA-N 237.343 1.652 0 50 BDAA C[C@@H]1C(=O)CC(=O)N1C(=O)OC(C)(C)C 100088787 XLXSMICXDWTYCA-ZCFIWIBFSA-N 213.233 1.111 0 50 BDAA in-vitro C[C@@H]1CCCN(C(=O)NC2(C(=O)O)CC2)C1 203651849 COKHVSLSQQNGRY-MRVPVSSYSA-N 226.276 1.045 0 50 BDAA O=C(O)c1cnc(F)c(C(F)(F)F)c1 307037749 FBAXKZFHLVFKJU-UHFFFAOYSA-N 209.098 1.938 0 50 BDAA Cc1ccc(S(N)(=O)=O)cc1Cl 394023 YAUUWNCFVUUNCM-UHFFFAOYSA-N 205.666 1.296 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CCCC[C@H](CN)C1 117941065 QTTMMHODJVCZPK-SNVBAGLBSA-N 228.336 1.982 0 50 BDAA in-vitro CC(C)(C)C(=O)Nc1cnccc1C(=O)O 4352663 GJUJFYBFOLWZSQ-UHFFFAOYSA-N 222.244 1.764 0 50 BDAA in-vitro Fc1ccc(C2=NOC3(CCOCC3)N2)cc1 1121205883 XMEPHDYSMRXWOM-UHFFFAOYSA-N 236.246 1.614 0 50 BDAA CC(C)(C)OC(=O)N1CC(n2cc(N)cn2)C1 16696929 JYDHOTMQNGXWGO-UHFFFAOYSA-N 238.291 1.257 0 50 BDAA in-vitro O=C1CNc2ccc(Br)cc2N1 19511980 ZITQQDFTRWZLSH-UHFFFAOYSA-N 227.061 1.813 0 50 BDAA in-vitro CN(Cc1ccccc1)Cn1nc(O)ccc1=O 19787738 PIJMBDYJXJVRHI-UHFFFAOYSA-N 245.282 1.038 0 50 BDAA COCc1cc(CN=c2[nH]c(C)ncc2C)no1 1857529027 HTWZZPYLSMELBF-UHFFFAOYSA-N 248.286 1.262 0 50 BDAA O=C(NC[C@H]1CCCCO1)c1cnsc1 1857703229 YISTTYKLXDAUEI-SECBINFHSA-N 226.301 1.442 0 50 BDAA OCCOc1cc(C(F)(F)F)ccn1 2581930 LDURNZFWQFUAPD-UHFFFAOYSA-N 207.151 1.472 0 50 BDAA in-vitro C=CC(=O)N(C)C[C@](C)(O)C1CCCCC1 1875373227 WNSCXMLGQSWIPP-ZDUSSCGKSA-N 225.332 1.962 0 50 BDAA C=CC(=O)N1CCC[C@H](Cc2noc(C)n2)C1 848979525 XZJNIXLYICJUJK-SNVBAGLBSA-N 235.287 1.345 0 50 BDAA Cc1n[nH]c(C)c1C(=O)N1CCC[C@@H]1C1(O)CC1 1772807219 RQSRBGCUFMVCSX-SNVBAGLBSA-N 249.314 1.156 0 50 BDAA CN1CCC[C@H]1CNc1ncc(Cl)cn1 224407802 MQAWCLJCLZKRKH-VIFPVBQESA-N 226.711 1.636 0 50 BDAA Cc1[nH]cnc1CNC(=O)c1ccnn1C(C)C 268933016 SYFHVXZJZIEDDD-UHFFFAOYSA-N 247.302 1.426 0 50 BDAA CSCCCN1CCC2(CCNCC2)C1 67472625 PSQKHEQLYMSQBK-UHFFFAOYSA-N 228.405 1.815 0 50 BDAA c1cnc(N2CCC([C@H]3CCNC3)CC2)nc1 71747863 VIRMRWMUAREPGO-LBPRGKRZSA-N 232.331 1.303 0 50 BDAA Cc1ccc(C(=O)N2C[C@@H](O)C[C@H]2C)cc1F 385133430 LJEZUJCWYVEAKL-KOLCDFICSA-N 237.274 1.729 0 50 BDAA CC(=O)CS(=O)(=O)c1ccc(Cl)cc1 34175 BRDBHPZILGTBFY-UHFFFAOYSA-N 232.688 1.703 0 50 BDAA OCCOCCOCCOCc1ccccc1 2577016 KVPHZILZNXDCNH-UHFFFAOYSA-N 240.299 1.229 0 50 BDAA CC(=O)N[C@H](Cc1ccccc1)C(C)=O 3069075 SJAVOHKJNGHDEC-GFCCVEGCSA-N 205.257 1.323 0 50 BDAA CCOC(=O)CCP(=O)(OC)OC 3099495 ULHWUQRABPZYQY-UHFFFAOYSA-N 210.166 1.426 0 50 BDAA O=C(O)Cn1nc(C(F)(F)F)c2c1CCCC2 4976927 NOFFCWXIBYKMBU-UHFFFAOYSA-N 248.204 1.865 0 50 BDAA in-vitro CCc1nnc(S)n1C[C@H]1CCCO1 6125616 CAFYJUHLIUYUDU-SSDOTTSWSA-N 213.306 1.308 0 50 BDAA OC1[C@H]2CC=CC[C@H]2C(O)[C@@H]2CC=CC[C@H]12 6691788 FXTUOZRVNGJWKI-QHMRNEKISA-N 220.312 1.887 0 50 BDAA CCCc1nc(C)cc(N2CCNCC2)n1 6702247 YFGWQYGNDYCUAE-UHFFFAOYSA-N 220.320 1.147 0 50 BDAA C[C@@H]1C[C@@H]1c1nc(Cc2ccon2)no1 225595437 SVICDIXFJRILMZ-SVRRBLITSA-N 205.217 1.772 0 50 BDAA CC1(C)[C@@H]2CC[C@@]13CS(=O)(=O)N1O[C@@]13C2 100026936 GBBJBUGPGFNISJ-HPFPYREMSA-N 229.301 1.100 0 50 BDAA Cc1cc(N(C)CCCCCO)n2ncnc2n1 227110082 SVBURKSCAONRHI-UHFFFAOYSA-N 249.318 1.032 0 50 BDAA NC(=O)c1ccc(Br)cc1O 1683168 ZUYVEVLBOGNWOE-UHFFFAOYSA-N 216.034 1.254 0 50 BDAA in-vitro Cc1cc(S(=O)(=O)NC(C)C)ccc1F 9062029 ONAWVTATCRIOTK-UHFFFAOYSA-N 231.292 1.821 0 50 BDAA CN(C)CCNCCOc1ccc2c(c1)CCC2 20418772 XQULILBZPHXXTO-UHFFFAOYSA-N 248.370 1.705 0 50 BDAA OC/C=C/c1cncc(Br)c1 135137498 OYPRXMBFEZBYQC-OWOJBTEDSA-N 214.062 1.850 0 50 BDAA CC[C@@H](C)[C@H](N)C(=O)N1Cc2ccccc2C1 28826977 UBDCHKXSBGAGNJ-MFKMUULPSA-N 232.327 1.902 0 50 BDAA in-vitro O=C(O)[C@H]1CCCN(c2ncnc3[nH]ccc23)C1 141333948 WWNAKDRFVWZIMY-QMMMGPOBSA-N 246.270 1.259 0 50 BDAA CCOc1ccccc1CNS(C)(=O)=O 30753046 OHGUAZRFTOTMLI-UHFFFAOYSA-N 229.301 1.135 0 50 BDAA C[C@@]1(O)NC(=O)O[C@@]1(C)Cc1ccccc1 1421323 FOQILFMOPQGDSY-RYUDHWBXSA-N 221.256 1.436 0 50 BDAA Cc1cc(CN(C)C(=O)c2ocnc2C)no1 330002453 YTXRFKQOFRPNBE-UHFFFAOYSA-N 235.243 1.552 0 50 BDAA CC(C)[C@H](Nc1ncncn1)c1nccn1C 219532396 JQOQCHAQHPRWFH-VIFPVBQESA-N 232.291 1.414 0 50 BDAA C[C@H](C[S@](C)=O)N(C)Cc1ccccc1 158573276 QNVFOUAMZDXEEL-IAQYHMDHSA-N 225.357 1.885 0 50 BDAA CC1(C)C[C@H]1C(=O)NCCCN1CCCC1=O 130237660 QKJTTYVMSBYSPC-JTQLQIEISA-N 238.331 1.161 0 50 BDAA COC(=O)c1ccc2c(c1)[C@H](OC)OC2=O 43214926 GOMMGBZTVSCTLX-LLVKDONJSA-N 222.196 1.289 0 50 BDAA COC(=O)c1ccc(-n2ccnc2)c(N)c1 41046065 ZXZVUUMPELAZOP-UHFFFAOYSA-N 217.228 1.241 0 50 BDAA CN[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1C 84248948 FWTHDJLHNCEJBW-NXEZZACHSA-N 228.336 1.851 0 50 BDAA C[C@]12CCN(Cc3cc[nH]n3)C[C@H]1C2(F)F 292765575 JXJMUMMJUNJTCD-ZJUUUORDSA-N 227.258 1.887 0 50 BDAA Nc1c(O)cc(Br)cc1F 147877088 SDDCVDYTJPRZIY-UHFFFAOYSA-N 206.014 1.876 0 50 BDAA O=c1[nH]c(Br)ccc1Cl 95773683 MWPTUKRTKIOTHO-UHFFFAOYSA-N 208.442 1.791 0 50 BDAA C=CC(=O)N[C@H]1C[C@H](Oc2ccccc2)C1 863971211 JJDZXEYLIBSZMB-UMSPYCQHSA-N 217.268 1.899 0 50 BDAA O=C(O)c1ncc(-c2ccsc2)cn1 675069156 CLUSSGJCZFVYLT-UHFFFAOYSA-N 206.226 1.903 0 50 BDAA CC(C)(C)C(=O)N1CCC(CCN)CC1 66339525 HMDRWSSAAHEJNK-UHFFFAOYSA-N 212.337 1.620 0 50 BDAA in-vitro Cc1cc2c[nH]nc2cc1[C@@H]1CCN[C@@H](CN)C1 757215139 VAJUHQAFFJVQMU-ZYHUDNBSSA-N 244.342 1.666 0 50 BDAA Cc1ccc(O[C@H](C)CNCCC(=O)O)cc1 1875280795 ZYHDDLFYFSNYKW-LLVKDONJSA-N 237.299 1.827 0 50 BDAA C=CC(=O)N1CC(C(=O)NCC(C)(C)CC)C1 1875387812 YSACESOSKRANCP-UHFFFAOYSA-N 238.331 1.183 0 50 BDAA C=CC(=O)N[C@H](CN(C)C)c1cccc(C)c1 1875367706 GRXWOPLPSPVYPZ-CYBMUJFWSA-N 232.327 1.900 0 50 BDAA C=CC(=O)NC[C@@H]1CC[C@@H]2COCC[C@H]2C1 1875368491 UZOMJNYHZZNWPE-GRYCIOLGSA-N 223.316 1.741 0 50 BDAA C=CC(=O)N[C@@H]1[C@H](C)[C@H](OC)C12CCC2 952884731 LHOCGEJJJHZNPZ-GDPRMGEGSA-N 209.289 1.492 0 50 BDAA CNC(=O)CCC(C)(C)NC(=O)[C@H]1CC1(C)C 952971682 FUQYHXGCNSUZKK-SECBINFHSA-N 240.347 1.454 0 50 BDAA COC(=O)c1ccc(CCC(=O)O)cc1 45796186 AEPLPTIERJSGES-UHFFFAOYSA-N 208.213 1.490 0 50 BDAA in-vitro O=C(CCCc1cn[nH]c1)N[C@H]1C[C@H]2OCC[C@@H]12 1565529522 CFJTYUAYLFZSMG-SDDRHHMPSA-N 249.314 1.026 0 50 BDAA C[C@H]1OCCC[C@H]1C(=O)Nc1cnn(C)c1 188513236 UXWUSBQJAYGPQL-PSASIEDQSA-N 223.276 1.174 0 50 BDAA CNC1(CNC(=O)OC(C)(C)C)CCOCC1 669371534 DRDVXDYJLVNPKG-UHFFFAOYSA-N 244.335 1.280 0 50 BDAA Cc1cccc(/C=C2/NC(=O)NC2=O)c1 73208 XWKLMEXYFOBTGK-RMKNXTFCSA-N 202.213 1.175 0 50 BDAA Cn1ccc(-c2nccn2[C@@H]2CCCC[C@H]2O)n1 1875244825 WJBKREXGIFADHH-VXGBXAGGSA-N 246.314 1.760 0 50 BDAA O=C(CCCc1cccs1)N1C[C@H](O)CO1 304335666 IDTRPOMLSUXSJS-VIFPVBQESA-N 241.312 1.206 0 50 BDAA C[C@H](NC(=O)c1ccnn1C)c1ccccc1 6699315 BSYXOUNPWDZFBY-JTQLQIEISA-N 229.283 1.911 0 50 BDAA Cc1ccnc(N2CCC[C@H]2C(=O)NC2CC2)c1 134897713 ZGVWJPIGDSNUAF-LBPRGKRZSA-N 245.326 1.637 0 50 BDAA CCc1nnc(CNC(=O)[C@H]2CC2(C)C)o1 348655908 RBCAVWVBNCLOJE-SSDOTTSWSA-N 223.276 1.294 0 50 BDAA COC(=O)[C@@H]1CC(=O)N(c2cccc(C)c2)C1 22124483 WSDIOOXYCRWHKW-SNVBAGLBSA-N 233.267 1.521 0 50 BDAA in-vitro COC(=O)[C@H](N)c1ccccc1Br 26423344 ZZHFDTYLNHXWLM-MRVPVSSYSA-N 244.088 1.622 0 50 BDAA in-vitro Cc1ccc(=O)n(CC(=O)Nc2ccccc2)n1 5541821 CQDZAAFRHXCTTA-UHFFFAOYSA-N 243.266 1.190 0 50 BDAA CC(=O)Nc1ncc(Br)cc1O 150226108 OVEQPORPJLPAFN-UHFFFAOYSA-N 231.049 1.508 0 50 BDAA CC[C@@H](C)N1CCN(C(=O)c2ccncc2)CC1 55250725 YPLDWQVOEIZDSM-GFCCVEGCSA-N 247.342 1.638 0 50 BDAA COC(=O)c1cnc(N2CCCC23CCC3)nc1 408108337 RRPJJERVWRKTGB-UHFFFAOYSA-N 247.298 1.786 0 50 BDAA CSCC(=O)N(C)Cc1c[nH]nc1C 584898588 AATOBPIXXMLVCI-UHFFFAOYSA-N 213.306 1.040 0 50 BDAA CC(C)C1(C(=O)N2CCC3(CC3)C2)COC1 2325796408 OEAPFCUGFZEQGP-UHFFFAOYSA-N 223.316 1.672 0 50 BDAA Cc1cc(NCc2nc(C)cc(O)n2)nc(C)n1 894377043 KFSMRZYVYXONLR-UHFFFAOYSA-N 245.286 1.510 0 50 BDAA CC1(C)OC(=O)N(Nc2ccccc2)[C@@]1(C)O 79530 RVHRPQLQKXFIOV-LBPRGKRZSA-N 236.271 1.953 0 50 BDAA O=C(OCc1ccccc1)N1CC[C@H](O)[C@H]2C[C@@H]21 584624931 NTJMTKNNINIVGA-AVGNSLFASA-N 247.294 1.778 0 50 BDAA C[C@H](CC(=O)N=c1cc[nH]cc1O)c1ccco1 1457619817 XVWWPEUMNYOBJS-SECBINFHSA-N 246.266 1.934 0 50 BDAA COc1ccccc1OCCn1ccnc1 433461 VOKCLXLRLFCLEW-UHFFFAOYSA-N 218.256 1.971 0 50 BDAA COc1ccccc1C(=O)N[C@@H](C)[C@H]1CCCO1 1055807 BKIHSFOWRKABBI-CMPLNLGQSA-N 249.310 1.993 0 50 BDAA COc1ccc(Cl)cc1NC(=O)C(=O)O 3004820 QMLKYGBXGRAIKU-UHFFFAOYSA-N 229.619 1.372 0 50 BDAA CN(C)CCNc1nc2ccccc2[nH]1 4150360 WOYNSNHVPQOUTC-UHFFFAOYSA-N 204.277 1.536 0 50 BDAA CCN(C(=O)N1CC=CCC1)[C@H](C)CC(=O)O 122071504 ADRCXVWXRDUTQL-SNVBAGLBSA-N 240.303 1.553 0 50 BDAA CC(=O)Oc1cccc(C(=O)O)c1OC(C)=O 1316 NYIZXMGNIUSNKL-UHFFFAOYSA-N 238.195 1.235 0 50 BDAA biogenic,world Cc1cc(S(=O)(=O)N(C)C)c(C)s1 118718 FDBBQRFCYXDYDD-UHFFFAOYSA-N 219.331 1.615 0 50 BDAA NC(=O)c1ccc(CN2CCCCC2)cc1 10338489 RLFNDZRCJNYKHM-UHFFFAOYSA-N 218.300 1.771 0 50 BDAA OCc1cc(-c2ccc3c(c2)OCO3)no1 4343499 ZHPSCWJFYANYDL-UHFFFAOYSA-N 219.196 1.563 0 50 BDAA in-vitro CN(CC[C@H]1CN(C)C(=O)O1)Cc1ccccc1 71773740 QRWNPOPBULVTFS-ZDUSSCGKSA-N 248.326 1.959 0 50 BDAA CNc1cc(C[C@H]2CCCNC2)ncn1 72344177 NXTDJAYQNBQGKV-SECBINFHSA-N 206.293 1.060 0 50 BDAA Nc1nc2ccc(Br)cc2c(=O)[nH]1 82049705 BDPCBRSHZVHPKX-UHFFFAOYSA-N 240.060 1.268 0 50 BDAA CCN(C)C(=O)c1ccc(-c2ccnn2C)nc1 426501692 BTCUUUPQRJCZJW-UHFFFAOYSA-N 244.298 1.574 0 50 BDAA COCCC(=O)N1C[C@H](C(C)C)[C@@H](N(C)C)C1 91350616 WQJQJOFVMIZLGZ-NEPJUHHUSA-N 242.363 1.068 0 50 BDAA O=C1OC[C@@H]2[C@H](NCc3ccccc3)CCCN12 96372361 JXMGZQLHAJPGBK-CHWSQXEVSA-N 246.310 1.759 0 50 BDAA Cc1ccc(C(=O)N2CCCCC2)c(=O)n1C 685945022 HXKWYKNSOCMMJY-UHFFFAOYSA-N 234.299 1.320 0 50 BDAA Cn1cccc1C(=O)N[C@@H]1C[C@H]1[C@H]1CCCO1 888099712 MXHFJGKNKQBNOQ-CKYFFXLPSA-N 234.299 1.322 0 50 BDAA Cc1nn(C2C[C@H](C)O[C@@H](C)C2)c2c1C(=O)NC2 899359619 CZBNEUCAHFGESX-YUMQZZPRSA-N 249.314 1.563 0 50 BDAA C=CC(=O)N[C@H](C)[C@H](O)c1ccc(C)cc1 1776003345 KHSJAEPGQBJFSE-MFKMUULPSA-N 219.284 1.719 0 50 BDAA OCc1cn2c(Br)cccc2n1 89201603 KRBUYVZVAOWCRU-UHFFFAOYSA-N 227.061 1.589 0 50 BDAA in-vitro CC(=O)N1CCC[C@H](CNc2ccnc(C)n2)C1 280613485 YLMDOGWUYRKRBV-GFCCVEGCSA-N 248.330 1.455 0 50 BDAA CC(C)Oc1cncc(-c2cnn(C)c2CN)c1 709347351 ZEDHTAUNBDDLPV-UHFFFAOYSA-N 246.314 1.728 0 50 BDAA O=C(O)CCNC(=O)OCc1ccccc1 1758363 GEVGRLPYQJTKKS-UHFFFAOYSA-N 223.228 1.388 0 50 BDAA in-vitro CNC[C@H]1CCCN1C(=O)c1cncc(C)c1 122579295 GERXOWGABVVUSF-GFCCVEGCSA-N 233.315 1.214 0 50 BDAA O=C(O)[C@@H]1CCC(=O)N(C2CCCC2)C1 12343484 MITBXWOAYZPGJN-MRVPVSSYSA-N 211.261 1.252 0 50 BDAA in-vitro OC[C@H]1CN(Cc2ccccc2)CC[C@H]1F 242688608 VUSIMSUGLBODCD-CHWSQXEVSA-N 223.291 1.839 0 50 BDAA in-vitro COCCNC(=O)c1ccc(Cl)nc1 17321387 NEASHCWKBUMQOT-UHFFFAOYSA-N 214.652 1.111 0 50 BDAA in-vitro CC1CC(C(=O)N2CCC[C@@H]2CC(=O)O)C1 575141632 HPLJPUQLTKLBRP-UDNWOFFPSA-N 225.288 1.498 0 50 BDAA CN(C)c1ccnc(Br)c1 35653819 XEBMNCFTJBFRJG-UHFFFAOYSA-N 201.067 1.910 0 50 BDAA in-vitro NC12C[C@@H]3C[C@H](C1)CC(n1cncn1)(C3)C2 12953748 MEBRHDOGOQBNLX-ZYANWLCNSA-N 218.304 1.285 0 50 BDAA in-vitro C1CCCC(NCCN2CCOCC2)CC1 19953921 QKFPVZDJXQMFKI-UHFFFAOYSA-N 226.364 1.631 0 50 BDAA C[C@H](Cc1ccccc1)NC(=O)/C=C/C(=O)O 1644652 PBKAUTSUBNRJGW-QROSGCPLSA-N 233.267 1.375 0 50 BDAA CC(C)N1CN(CC(=O)O)CSC1=S 1857526211 ZIALVUBNMFXWAZ-UHFFFAOYSA-N 234.346 1.030 0 50 BDAA O=C1[C@@H]2CCCN2C(=S)N1c1ccccc1 403552 YNJJBMAKBUZCKN-JTQLQIEISA-N 232.308 1.783 0 50 BDAA biogenic,in-vitro CC(C)OCCN(C)C[C@@H]1CCCCO1 126080873 SFIKUNKRTFBZKN-LBPRGKRZSA-N 215.337 1.912 0 50 BDAA CC[C@H](C)N1CCN(C(=O)c2ccncc2)CC1 55250728 YPLDWQVOEIZDSM-LBPRGKRZSA-N 247.342 1.638 0 50 BDAA CCC(CC)N(CC)C(=O)c1ccc(O)nn1 67948023 IVWSJUUNBIXEEG-UHFFFAOYSA-N 237.303 1.833 0 50 BDAA CCc1nocc1CN[C@@H]1CCNC12CCC2 903470445 BTLJNHXWKUBXGZ-GFCCVEGCSA-N 235.331 1.611 0 50 BDAA O=C(CCc1cn[nH]c1)NCCc1ccncc1 863859962 DCPZUKPXZWFDIG-UHFFFAOYSA-N 244.298 1.096 0 50 BDAA O=c1[nH]c2ccccc2n1C1CCNCC1 119391 BYNBAMHAURJNTR-UHFFFAOYSA-N 217.272 1.254 0 50 BDAA O=C(O)CCC(=O)Nc1nccc2cccnc12 154304 QXLLOFROZJRIHD-UHFFFAOYSA-N 245.238 1.433 0 50 BDAA C[C@H](Nc1ccccc1C(=O)O)C(=O)O 393205 QDHUFUMCOCIMMV-LURJTMIESA-N 209.201 1.270 0 50 BDAA CC(=O)NC(=S)Nc1ccc(F)cc1 615321 QQPMKAIEKJNRKI-UHFFFAOYSA-N 212.249 1.659 0 50 BDAA CCOC(=O)c1ccc(S(C)(=O)=O)cc1 1670060 ADTIKXSMRDSYSK-UHFFFAOYSA-N 228.269 1.267 0 50 BDAA CCCCc1nnc(NC(=O)COC)s1 1903780 LLLVOQXMIDKFEH-UHFFFAOYSA-N 229.305 1.466 0 50 BDAA Cc1sc2ncnc(NCCO)c2c1C 2147468 FROBNNGHZPWAHF-UHFFFAOYSA-N 223.301 1.712 0 50 BDAA CCOc1ccc([C@]2(C)NC(=O)NC2=O)cc1 4219056 VAHWJQLCMYETMH-LBPRGKRZSA-N 234.255 1.140 0 50 BDAA Nc1ncnc(N2CCCc3ccccc32)n1 4737053 LGILJKNUTIFEBG-UHFFFAOYSA-N 227.271 1.538 0 50 BDAA C[C@@H](O)[C@H](NCc1ccc(Cl)cc1)C(=O)O 4829022 ZHJSBAPNHLCKPY-XCBNKYQSSA-N 243.690 1.264 0 50 BDAA O=C(O)/C=C/C(=O)NCc1ccc(Cl)cc1 4904933 LRJZEZSSKPJDCG-AATRIKPKSA-N 239.658 1.597 0 50 BDAA O=C(Nc1ccc(C(=O)O)c(O)c1)c1ccco1 4945040 LJIIJMMNGKIFRX-UHFFFAOYSA-N 247.206 1.936 0 50 BDAA COCCCOc1ccc(-c2ncn(C)n2)cc1 225533700 ZGFVRLATZXRVMC-UHFFFAOYSA-N 247.298 1.897 0 50 BDAA Cc1cncc(I)c1N 8698254 DVQAPTFRMTZTJK-UHFFFAOYSA-N 234.040 1.577 0 50 BDAA c1ccc(CN2C[C@@H]3COC[C@H]3C2)cc1 114495784 CVRHDLHYOBFXGB-CHWSQXEVSA-N 203.285 1.765 0 50 BDAA CC(C)OC(=O)[C@H](N)Cc1ccccc1 55027908 JPWDURLJLRNJAT-LLVKDONJSA-N 207.273 1.508 0 50 BDAA Ic1ncccn1 21298949 AXDGIPMYJALRKV-UHFFFAOYSA-N 205.986 1.081 0 50 BDAA in-vitro CC(C)(C)OC(=O)NC[C@@H]1C[C@H]2CC[C@H]1NC2 307356193 UZOVFHUCEDNGOP-OUAUKWLOSA-N 240.347 1.899 0 50 BDAA CNC(=O)c1ccc(OC)c(-n2ccc(C)n2)c1 65384390 MPZVKNOPLHLJKI-UHFFFAOYSA-N 245.282 1.549 0 50 BDAA CCC(CC)(CCO)NCc1cc[nH]n1 283009068 ONTZEIDTEIERTA-UHFFFAOYSA-N 211.309 1.441 0 50 BDAA CCc1ccc(S(C)(=O)=O)cc1C(=O)NC 121815821 XOEIDJVNKDMBDY-UHFFFAOYSA-N 241.312 1.012 0 50 BDAA CC(=O)N1CCN(C2CCCCCC2)CC1 3683702 AZDAZOYKEXTYOY-UHFFFAOYSA-N 224.348 1.873 0 50 BDAA COc1cc(OC)cc(-c2nnc(S)[nH]2)c1 6520511 OLJIQHTWQDXOAC-UHFFFAOYSA-N 237.284 1.778 0 50 BDAA COc1cc2c(Cl)ncnc2cc1O 36294259 BXRGTEOKLSVMJU-UHFFFAOYSA-N 210.620 1.997 0 50 BDAA CC1(C)CCC[C@]1(O)CNc1ncccn1 378745324 LIFLZUKJKPWLEH-LBPRGKRZSA-N 221.304 1.830 0 50 BDAA NC[C@H]1Cc2cccc(-c3ncccn3)c2O1 71278606 UFEPIIJCKIXSHS-SNVBAGLBSA-N 227.267 1.406 0 50 BDAA O=C(N[C@H]1C[C@@H]2C[C@@H]2C1)c1csc(O)n1 333522726 WIUHLEAPVNUTDN-KVSKUHBBSA-N 224.285 1.377 0 50 BDAA COC(=O)c1cc(Br)co1 39189351 RKEXKLRKXLRNMV-UHFFFAOYSA-N 205.007 1.829 0 50 BDAA N[C@H]1CCN(C(=O)/C=C/c2cccc(F)c2)C1 237925079 OSFUMZCKONBVST-ITKZLYELSA-N 234.274 1.399 0 50 BDAA O=C(N[C@@H]1C[C@H]1C1CCC1)N1CCCOCC1 335138538 GVCNEFXSSMPSDP-NWDGAFQWSA-N 238.331 1.607 0 50 BDAA CN1CN(Cc2ccc(Cl)s2)CC1=O 335330393 RKTNUFNUXCWMOQ-UHFFFAOYSA-N 230.720 1.633 0 50 BDAA C[C@@H](NC(=O)c1cnn(C)c1)C(C)(F)F 335470796 MEDHEBCHWYEVMT-ZCFIWIBFSA-N 217.219 1.194 0 50 BDAA CC(C)CCO[C@@H]1CCN(CCCC(=O)O)C1 175595219 BVIVJVZHTQWXEO-GFCCVEGCSA-N 243.347 1.988 0 50 BDAA O=C(CCC(F)(F)F)NCCc1cnccn1 221317197 YHWKNIGSDZAQMH-UHFFFAOYSA-N 247.220 1.478 0 50 BDAA CC(=O)Oc1ccc(/C=C\C(N)=O)cc1 225421493 WUBXXHYMNBIMTC-DAXSKMNVSA-N 205.213 1.110 0 50 BDAA CC1=C(C)[C@H](O)N(C[C@H]2CCCCO2)C1=O 334162926 HGDFFUDYHLFFHN-MNOVXSKESA-N 225.288 1.053 0 50 BDAA CC[C@@]1(CN)CCN1C(=O)OC(C)(C)C 230571019 NVQBEHUDULEKJC-NSHDSACASA-N 214.309 1.735 0 50 BDAA CCN1c2ccccc2[C@@H]2CNCC[C@@H]21 238276463 GZYIJZZKJIPDMP-AAEUAGOBSA-N 202.301 1.972 0 50 BDAA CC1=CCN(C(=O)c2n[nH]c3c2COCC3)CC1 244678931 IMONLZQSALXUBJ-UHFFFAOYSA-N 247.298 1.275 0 50 BDAA COC[C@@H](NC(=O)C1CC=CC1)c1ccccn1 534638534 VRSNEYLDOZPAIS-CYBMUJFWSA-N 246.310 1.852 0 50 BDAA CC(C)c1occc1C(=O)NCC(=O)O 263144720 NBFCTWHXAWRTJJ-UHFFFAOYSA-N 211.217 1.217 0 50 BDAA CN(C)c1nccnc1-c1ccccc1C(=O)O 534585988 AXFIBJQRDPZCEX-UHFFFAOYSA-N 243.266 1.908 0 50 BDAA Cc1ccc2c(c1)CN(CC(=O)O)C[C@@H](C)O2 299800585 HNCGXMMQJARGAE-SNVBAGLBSA-N 235.283 1.663 0 50 BDAA CCNC(=O)NC[C@@](C)(N)C(C)(C)C 725255223 WQISMMBIURCAPM-SNVBAGLBSA-N 201.314 1.069 0 50 BDAA CCN(C)[C@H](C)C(=O)NCCC1(O)CCCC1 670465588 SBTFPMJPAGHCSB-LLVKDONJSA-N 242.363 1.138 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@H](C(=O)O)C12CCC2 1875381234 ODKHECCIGLAXPM-QMMMGPOBSA-N 241.287 1.861 0 50 BDAA CCC1=N[C@@H](CC(=O)O)C(=O)Nc2ccccc21 1875281463 BTMOCXUBWRHWID-NSHDSACASA-N 246.266 1.681 0 50 BDAA Cc1onc(C2CC2)c1C(=O)Nc1ccnnc1 1875270294 VKHXNKRISVCJOD-UHFFFAOYSA-N 244.254 1.903 0 50 BDAA CC(C)(C)[C@@H](N)[C@@]1(O)CCCSC1 958528096 JLMOTGUMWHNTMY-PSASIEDQSA-N 203.351 1.618 0 50 BDAA CN1C(=O)Cc2ccc(Br)cc21 88342752 UUQLZGHQLZAFHD-UHFFFAOYSA-N 226.073 1.968 0 50 BDAA in-vitro COC(=O)[C@@]1(C)CCN1C(=O)OC(C)(C)C 96372365 SXPBYQSHKGEXHF-LLVKDONJSA-N 229.276 1.559 0 50 BDAA in-vitro CCO[C@H]1C[C@@H]1NC(=O)Cc1c(C)noc1C 170614980 GNCIDQGMLOBBPO-QWRGUYRKSA-N 238.287 1.128 0 50 BDAA CCOCCN(C)Cc1c(C)nnn1CC 408519420 TVQNXTJSUAVHQE-UHFFFAOYSA-N 226.324 1.075 0 50 BDAA OCCN(Cc1cncnc1)c1ccccc1 191970817 JZWPZKBTRFERAP-UHFFFAOYSA-N 229.283 1.476 0 50 BDAA CSC[C@@H](C)C(=O)N[C@H](C)c1cc(O)n[nH]1 585131550 YXTQOAUWRBZRAH-RNFRBKRXSA-N 243.332 1.292 0 50 BDAA O=C(O)c1ccc2c(c1)C(=O)N(C1CC1)C2=O 19702694 POBKDVVNFBAOBJ-UHFFFAOYSA-N 231.207 1.143 0 50 BDAA CN1CC[C@@H](n2ccnc2-c2cnsc2)C1=O 1857733585 PUBXWYVRXMYETD-SECBINFHSA-N 248.311 1.410 0 50 BDAA C=CC(=O)N1CC[C@H](C)[C@@H](n2ccnc2)C1 834392741 PGCUQSKCLVCIIA-QWRGUYRKSA-N 219.288 1.479 0 50 BDAA C=CC(=O)NC[C@@]1(C)COc2ccccc2O1 1120459230 GZDCLFXIWFHMLK-ZDUSSCGKSA-N 233.267 1.519 0 50 BDAA Cn1nc(C2CC2)nc1Br 108349776 ZWKVMZAFVIJSBK-UHFFFAOYSA-N 202.055 1.455 0 50 BDAA CN(C)CCNC(=S)NC1CCCCC1 2853444 HNLJENAFIMHRRE-UHFFFAOYSA-N 229.393 1.345 0 50 BDAA COc1cc(CO)cc(OC)c1Br 16123914 TYICCDYGCBAFCB-UHFFFAOYSA-N 247.088 1.959 0 50 BDAA in-vitro CO[C@@H](CN1CCNCC1)c1ccccc1 19362586 IYIGKZBUYCQJKO-ZDUSSCGKSA-N 220.316 1.279 0 50 BDAA in-vitro CCCNC(=O)CN1CCC[C@H]1c1ccon1 1615613934 CVBXJOAVMBNLKN-NSHDSACASA-N 237.303 1.338 0 50 BDAA CN1CCN(CCCC(=O)O)Cc2ccccc21 265221486 GZDANDVCZMBNAT-UHFFFAOYSA-N 248.326 1.803 0 50 BDAA CC(=O)Nc1ccc2c(c1)nc1n2CCOC1 12379735 ZUOMHJBVNIMSJT-UHFFFAOYSA-N 231.255 1.525 0 50 BDAA COc1cccc(C(=O)NC2CCN(C)CC2)c1 16604815 CILHSZCRBNGLOM-UHFFFAOYSA-N 248.326 1.519 0 50 BDAA Cc1ccc([C@]23CCC(=O)N2CCN3)cc1 19947119 YKKODNYBKYPDKY-ZDUSSCGKSA-N 216.284 1.373 0 50 BDAA CCCCB(O)OC(C)(C)C(C)(C)O 169980504 FEJLVOLZQKJHFV-UHFFFAOYSA-N 202.103 1.833 0 50 BDAA O=C(NC1CCC1)c1ccn2nccc2c1 1857734762 QISMYZIGYVCKPM-UHFFFAOYSA-N 215.256 1.617 0 50 BDAA CC1(C)CN(C(=O)OC(C)(C)C)CCN1 26898258 LBAIYWWWORXVEQ-UHFFFAOYSA-N 214.309 1.605 0 50 BDAA in-vitro CC1(C)[C@H]2CC[C@]13CS(=O)(=O)[N@@]1O[C@]13C2 1857524352 GBBJBUGPGFNISJ-DMLMCSCLSA-N 229.301 1.100 0 50 BDAA O[C@H]1Cc2ccccc2[C@@H]1NCc1cncnc1 119165856 NGLDHTONWMNULX-KBPBESRZSA-N 241.294 1.225 0 50 BDAA C[C@H](C(=O)O)N(C(=O)c1cscn1)C1CC1 261580077 MQJOHMHUSXOJAN-ZCFIWIBFSA-N 240.284 1.221 0 50 BDAA CC(C)n1ccc(C(=O)N[C@H](C)c2ncc[nH]2)n1 408518163 VWRFGYQFYCYLMV-SECBINFHSA-N 247.302 1.678 0 50 BDAA Cc1nc[nH]c1CN(C)C[C@H]1CCCCN1C 584894630 QAKMYEJJYXBMQD-GFCCVEGCSA-N 236.363 1.634 0 50 BDAA c1ccc2c(c1)C[C@H]1OC(c3cnccn3)=N[C@@H]21 215672465 NHUZBFRWVMEXCG-OLZOCXBDSA-N 237.262 1.919 0 50 BDAA COC(=O)C[C@@H]1Sc2ccccc2NC1=O 118332 ZAQAENJTGPJUEZ-VIFPVBQESA-N 237.280 1.663 0 50 BDAA Oc1cccnc1NCc1ccc2c(n1)NCC2 2356135577 KTSJMAMBZLYQOB-UHFFFAOYSA-N 242.282 1.762 0 50 BDAA NC(=O)c1c(F)cccc1C(F)(F)F 2575081 BYQGJCJJFXIYHC-UHFFFAOYSA-N 207.126 1.943 0 50 BDAA c1ccc2c(c1)nnn2C1CCNCC1 4293803 SIAVYRCOEMDHCU-UHFFFAOYSA-N 202.261 1.356 0 50 BDAA CN1CCC(OC(=O)c2ccco2)CC1 4476139 SXMQVAJAGRWRKS-UHFFFAOYSA-N 209.245 1.531 0 50 BDAA CNC(=O)c1cc(F)c(Cl)cc1F 34884786 PCZUBIUXDYLJCN-UHFFFAOYSA-N 205.591 1.978 0 50 BDAA CCOC(=O)CCNC[C@@H]1CCCN1CC 36667640 ZPTCRPRYBUXBTH-NSHDSACASA-N 228.336 1.014 0 50 BDAA in-vitro C[C@@H]1CC[C@H](CNC(=O)OC(C)(C)C)NC1 211672560 HFAZFQJYDPHNQJ-NXEZZACHSA-N 228.336 1.899 0 50 BDAA CCOC(=O)c1cnc(Cl)nc1C 35269647 XJNJPQSXRUJCIB-UHFFFAOYSA-N 200.625 1.615 0 50 BDAA Cc1cncc(CN2C(=O)CC3(CCC3)C2=O)c1 333470400 DFGXQJGXIJXJGD-UHFFFAOYSA-N 244.294 1.819 0 50 BDAA O=C(NCC1=CCCCC1)N[C@H]1CCCOC1 333489460 IRTQSCQOLFBLIF-LBPRGKRZSA-N 238.331 1.965 0 50 BDAA COC(=O)C1(NC(=O)OC(C)(C)C)CCC1 78016669 SRRLSLUOBZWDNA-UHFFFAOYSA-N 229.276 1.607 0 50 BDAA O=C1CC[C@@H](C(=O)Nc2ccc(F)cn2)C1 335511207 CQCCTHWVQGXWSB-SSDOTTSWSA-N 222.219 1.528 0 50 BDAA O=C([C@@H]1CCCN1)N1CCc2c(F)cccc21 335550248 QYQJOJVYZLBLCN-NSHDSACASA-N 234.274 1.467 0 50 BDAA Cc1n[nH]cc1CN1CCC[C@@H]1C(F)F 335997025 CKVNJDIKRQBINF-SECBINFHSA-N 215.247 1.948 0 50 BDAA CC1=C(C)CN(C[C@H]2CCNC(=O)CC2)CC1 336260762 YVQOPQKTPAPPPA-CYBMUJFWSA-N 236.359 1.945 0 50 BDAA Cc1cnn([C@@H](C)c2cnn(C)c2)c1N 44500781 LAWMLTCMCHUAOK-QMMMGPOBSA-N 205.265 1.117 0 50 BDAA COc1ccc(OC)c(-c2nc(OC)n[nH]2)c1 426401748 LUAOGBYJYIUKQQ-UHFFFAOYSA-N 235.243 1.498 0 50 BDAA CCCC(=O)N[C@H](C)C1(OC)CCOCC1 622731070 GEVHYYFDRPLPTB-SNVBAGLBSA-N 229.320 1.487 0 50 BDAA CCC[C@]12CNC[C@](CCC)(CN(C)C1)[C@@H]2O 253620611 CERUTFUONTYINA-BTTYYORXSA-N 240.391 1.469 0 50 BDAA CCNC(=O)NCC1(N)CCC(C)CC1 725254972 LZPHAIXXEXXMPN-UHFFFAOYSA-N 213.325 1.213 0 50 BDAA FCCOc1nccc(Br)n1 725345674 WAMXQSVDFMHKNT-UHFFFAOYSA-N 221.029 1.587 0 50 BDAA CCOC(=O)Cc1noc(-c2ccccc2)n1 66323367 BFOOPCCRWDHSOG-UHFFFAOYSA-N 232.239 1.842 0 50 BDAA in-vitro O=C(c1ccc(F)c(CO)c1)N1CC=CCC1 1875335462 LSVUAZOIZMLFQJ-UHFFFAOYSA-N 235.258 1.720 0 50 BDAA C=CC(=O)N1CC(COC)(c2ccccc2)C1 888098921 XPHCABFNPZHVGV-UHFFFAOYSA-N 231.295 1.599 0 50 BDAA Cc1ocnc1C(=O)N[C@@H](C)Cc1cccnc1 889659390 HQUVZYQKULCCPW-VIFPVBQESA-N 245.282 1.739 0 50 BDAA COc1cncc(OC)c1Br 79058179 VZEQDTASUOQIOZ-UHFFFAOYSA-N 218.050 1.861 0 50 BDAA in-vitro COc1cc2c(cc1OC)CC(C(=O)O)C2 165781958 KXCSKBHPZZVXJN-UHFFFAOYSA-N 222.240 1.503 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H](N)C(F)(F)C1 95742990 DODJSPBKCAGGTQ-LURJTMIESA-N 222.235 1.200 0 50 BDAA in-vitro c1coc(-c2nnn(CC[C@@H]3CCCO3)n2)c1 276114729 WQLIGMOHULHTMP-VIFPVBQESA-N 234.259 1.502 0 50 BDAA O=C(Cc1ncccc1F)N1CCCCO1 281267050 QXFANMNDZXIAMC-UHFFFAOYSA-N 224.235 1.317 0 50 BDAA Cc1nc(C)n(C[C@](C)(O)C(F)(F)F)n1 281766491 GMTMTJNUXZNDSL-ZETCQYMHSA-N 223.198 1.208 0 50 BDAA C=CC(=O)NCc1ccc(N2CCCC2)nc1 791315523 AXIUYARCMBEIFN-UHFFFAOYSA-N 231.299 1.484 0 50 BDAA COC1CCN(c2cc(C)cc3ncnn23)CC1 408526012 UVMCCMMHESWOBY-UHFFFAOYSA-N 246.314 1.653 0 50 BDAA O=C(O)c1c[nH]c2ncc(Br)nc12 145469655 GMNHPDGWLWPFSV-UHFFFAOYSA-N 242.032 1.419 0 50 BDAA in-vitro N[C@@H]1C[C@@H]2C[C@@H](C(=O)NC3CCC=CCC3)C[C@H]21 1615001265 NTZPNMJLUMSOEM-OIMNJJJWSA-N 248.370 1.975 0 50 BDAA CCOC(=O)C1CCC(CC(=O)O)CC1 34761343 PUZVRPZVVLUGOJ-UHFFFAOYSA-N 214.261 1.831 0 50 BDAA in-vitro Cc1nc[nH]c1-c1nnc2n1CCS[C@@H]2C 1775978960 RHWWVYKSSQXBBM-SSDOTTSWSA-N 235.316 1.784 0 50 BDAA CC(C)C(=O)NCn1nnc2ccccc21 5284465 BIYOZWUBYOBZCL-UHFFFAOYSA-N 218.260 1.161 0 50 BDAA Cn1c2c(ccc1=O)[C@H](O)CC(C)(C)C2 11919781 QFLLFDSFNOHPLU-SNVBAGLBSA-N 207.273 1.391 0 50 BDAA CN1C(=O)CC[C@@H](C(=O)O)[C@H]1c1ccccc1 13718804 AHVBATBBFVYBGJ-ZYHUDNBSSA-N 233.267 1.681 0 50 BDAA biogenic N[C@H]1COc2ccc(Br)cc2C1 16083026 BUFGYKCIZBYJSH-MRVPVSSYSA-N 228.089 1.711 0 50 BDAA NCC[C@@H]1CCN(Cc2ccccc2)C1 19088852 IBSQNIPUVCQZAC-CYBMUJFWSA-N 204.317 1.857 0 50 BDAA Cc1nc2n(n1)[C@H](c1ccco1)C=C(C(=O)O)N2 19962525 ZWIZRQWXHDAFCB-QMMMGPOBSA-N 246.226 1.163 0 50 BDAA CCOC(=O)[C@@H]1CS[C@H]([C@@H]2CC=CCC2)N1 169677056 JSJMOWNYJADTCQ-OUAUKWLOSA-N 241.356 1.937 0 50 BDAA CCN=c1ccc(-c2noc(C)n2)c[nH]1 585120478 PHEZGJILTLLYBT-UHFFFAOYSA-N 204.233 1.294 0 50 BDAA CCCC(=O)N1CCOc2cnccc2C1 2325731706 VWTLUTICASXXJO-UHFFFAOYSA-N 220.272 1.603 0 50 BDAA CCOC(=O)c1c(C=O)nn2ccccc12 1857778925 RNPVCQHQQMUTNJ-UHFFFAOYSA-N 218.212 1.324 0 50 BDAA c1ccc(-n2ncnc2[C@H]2CCNC2)cc1 215310916 DGUOYPBDXOEEHV-JTQLQIEISA-N 214.272 1.344 0 50 BDAA COc1cccc(CN2CCC[C@H](O)C2)c1 200839 IUUQVCIOVSXWMF-LBPRGKRZSA-N 221.300 1.652 0 50 BDAA CCOC(=O)[C@@H]1Sc2ccccc2NC1=O 260168 JTPWXHVRRAHTHX-SECBINFHSA-N 237.280 1.663 0 50 BDAA Cc1ccccc1C(=O)NC(C)(C)CO 395836 FSJWWZFVMVPLOV-UHFFFAOYSA-N 207.273 1.496 0 50 BDAA O[C@H]1CCN(Cc2ccc(F)c(F)c2)C1 757221 RGPJTOUBYNQBHR-VIFPVBQESA-N 213.227 1.531 0 50 BDAA O=C(O)CCNC(=S)Nc1ccccc1 1219074 NMBWTDIFSHKDJO-UHFFFAOYSA-N 224.285 1.448 0 50 BDAA Cc1n[nH]c(C)c1OCc1ccc2c(n1)NCC2 2356144342 SWMSZOYUUNWWAL-UHFFFAOYSA-N 244.298 1.969 0 50 BDAA Brc1cncc(-c2nn[nH]n2)c1 2523077 XJGDASCALCDOQH-UHFFFAOYSA-N 226.037 1.024 0 50 BDAA in-vitro CSc1ncc(O)c(N2CCSCC2)n1 2584119 IWUCYIMMUTVJEQ-UHFFFAOYSA-N 243.357 1.457 0 50 BDAA CC(=O)CC(=O)C(F)(F)Br 103541448 UBEWJXPURHXIEX-UHFFFAOYSA-N 214.993 1.522 0 50 BDAA O=C(NC[C@@H]1CCCO1)OC[C@@H]1CCCO1 225832330 BJLWGFPRUWJSPA-UWVGGRQHSA-N 229.276 1.071 0 50 BDAA Cc1[nH]c2ccccc2c1[C@H]1CC(=O)NC1=O 100644244 WXYALNNGKUJFKN-SECBINFHSA-N 228.251 1.606 0 50 BDAA CC(C)=CCC[C@]1(C)OC(=O)N[C@]1(C)O 3672213 UWLBQWQXNGKNBD-WDEREUQCSA-N 213.277 1.940 0 50 BDAA Nn1c(-c2ccncc2)nnc1-c1ccncc1 140445 HBXLKHXFCBAVDO-UHFFFAOYSA-N 238.254 1.116 0 50 BDAA in-vitro Cn1c(=O)[nH]c2cc(F)cc(Br)c21 217049597 WAHHUZCZSLHKFH-UHFFFAOYSA-N 245.051 1.768 0 50 BDAA CCOCCC(=O)NCC1(N(C)C)CCCC1 76847294 RCZIZEQPKFPMKM-UHFFFAOYSA-N 242.363 1.404 0 50 BDAA C[C@@H](CCC1CC1)N[C@@H]1CCc2nnnn2CC1 333588779 UYNXJUHOCLRVOL-CMPLNLGQSA-N 249.362 1.546 0 50 BDAA O=C(c1csc(O)n1)N1C[C@@H]2CCC[C@H]21 334495559 PNUPYUKMDORJAS-POYBYMJQSA-N 224.285 1.473 0 50 BDAA CC[C@H](C)OCC(=O)N1CC[C@H](SC)C1 452562856 WSNZLBSRYKLYEC-UWVGGRQHSA-N 231.361 1.765 0 50 BDAA C[C@H]1CCCCN1C(=O)COc1ncccn1 72437455 HKGSPIDETHSAKN-JTQLQIEISA-N 235.287 1.256 0 50 BDAA CC(C)(C)OC(=O)N1C2CC(C2)[C@H]1C(=O)O 211657290 RAOHNBRXEIPXBB-RRQHEKLDSA-N 227.260 1.469 0 50 BDAA CC1(C)OC[C@@H](CC2C(=O)CCCCC2=O)O1 43763387 CNKORZKPVHSIIN-SECBINFHSA-N 240.299 1.856 0 50 BDAA CC(=O)O[C@]12C[C@@H]3[C@H]([C@@H]1C(C)=NO2)C3(C)C 43732562 HMBZERLHUQKQFZ-KLBPJQLPSA-N 223.272 1.944 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@H](c2cnn[nH]2)C1 616610342 ZCYDEOUYLNNAPP-QMMMGPOBSA-N 238.291 1.529 0 50 BDAA CC1(C)CN(CC(N)=O)C[C@H]1c1ccccc1 91435362 QTMVPAFAFSUMRR-LBPRGKRZSA-N 232.327 1.597 0 50 BDAA O=C(NCc1ccoc1)N1CCC[C@@H]1CF 296288979 ITOUNHVISZQYPQ-SNVBAGLBSA-N 226.251 1.923 0 50 BDAA C[C@H]1[C@H](O)CCCN1C(=O)c1cc(F)c[nH]1 295838830 AZGHPIKNSARJLT-OIBJUYFYSA-N 226.251 1.139 0 50 BDAA Cn1cnc(CNCc2cccnc2)c1 379880621 VNDVKXWTLIPIQN-UHFFFAOYSA-N 202.261 1.105 0 50 BDAA Cc1noc(C2(C(=O)O)CC2)c1Br 148476811 XXXYSFCGCBLEEF-UHFFFAOYSA-N 246.060 1.862 0 50 BDAA Cc1c(C(F)(F)F)[nH][nH]c1=NC(=O)C1(C)CC1 2325776171 YXFMQYHTLNNDNQ-UHFFFAOYSA-N 247.220 1.897 0 50 BDAA CCO[C@H]1COC[C@@H]1N=c1cc(C)[nH]c(C)c1 584888956 QKFBJLLXMQCJOM-STQMWFEESA-N 236.315 1.336 0 50 BDAA CC[C@H](NC(=O)c1cc(C)on1)c1ncc(C)[nH]1 670464156 QOBVQEQIVYGSPA-VIFPVBQESA-N 248.286 1.896 0 50 BDAA O=C(NC[C@@H]1C[C@H]1c1ccco1)Nc1cnn[nH]1 1875301810 VWVIOLRDHUEQEZ-JGVFFNPUSA-N 247.258 1.323 0 50 BDAA C=CC(=O)NC1CCN([C@H](C)CC)CC1 1875367360 NIDQSIRMWGZTOS-SNVBAGLBSA-N 210.321 1.552 0 50 BDAA CNc1cc(CNc2ncc(C)cn2)ccn1 895256072 ZISMZARJMDHRTI-UHFFFAOYSA-N 229.287 1.834 0 50 BDAA CC(C)[C@@H](O)CN[C@H](C)c1csnn1 398353336 YLTQELYTNXWYDP-APPZFPTMSA-N 215.322 1.206 0 50 BDAA Nc1cncc(N2CCC3(CCCCO3)CC2)n1 1857670578 VWBSJAKKLXSWEY-UHFFFAOYSA-N 248.330 1.598 0 50 BDAA Cc1nc[nH]c1-c1nnc2n1CCSCC2 1857687131 NYMUIJOTQSSDCD-UHFFFAOYSA-N 235.316 1.266 0 50 BDAA C=CC(=O)Nc1ccc(OC)c(COC)c1 1120554306 PTLAKJTXIYIBBA-UHFFFAOYSA-N 221.256 1.966 0 50 BDAA Nc1cc(-c2ccc(F)cc2)nc(N)n1 82203 UJHDGCSPZQBXEB-UHFFFAOYSA-N 204.208 1.447 0 50 BDAA in-vitro CC(=O)C[C@]1(O)C(O)=Nc2ccccc21 1261680 CBMTTXBZZZABGG-LLVKDONJSA-N 205.213 1.455 0 50 BDAA biogenic,in-vitro O=C(N[C@@H]1C[C@H]2OCC[C@@H]12)c1cc(Cl)c[nH]1 709986073 JLWLYWOAXBRZQP-QXFUBDJGSA-N 240.690 1.575 0 50 BDAA Cc1cc(C(=O)NCC2(N(C)C)CC2)ns1 416307920 NJJHDJJDZUEFGC-UHFFFAOYSA-N 239.344 1.276 0 50 BDAA CC[C@@H](Oc1cc(C)ccc1C)C(N)=O 20453482 PSEDTXMKJZQFSX-SNVBAGLBSA-N 207.273 1.946 0 50 BDAA CC(C)[C@H]1CN(C(=O)OC(C)(C)C)CCN1 21299398 UHLAQCKNCBYTIF-SNVBAGLBSA-N 228.336 1.851 0 50 BDAA in-vitro Nc1ncccc1CNC(=O)NCCC1CC1 1615549477 HYAZHHVHPOJHOR-UHFFFAOYSA-N 234.303 1.263 0 50 BDAA COC(=O)C1CCC2(CCNCC2)CC1 261264709 MLBIAXNHPAIPKK-UHFFFAOYSA-N 211.305 1.719 0 50 BDAA O=C(Nc1nnc2n1CCCC2)[C@H]1C[C@@H]1C1CC1 162425100 OQXKWERGRUUHBJ-ZJUUUORDSA-N 246.314 1.599 0 50 BDAA O=C(O)c1cn(Cc2ccccc2F)nn1 13998400 QOQJFBGZXPUNOZ-UHFFFAOYSA-N 221.191 1.164 0 50 BDAA O=C(NCCN1CCCC1=O)Nc1ccccc1 179057 OYRHWZOYGOUXNC-UHFFFAOYSA-N 247.298 1.431 0 50 BDAA COCCNC(=S)Nc1ccccc1C 2905906 HLPLPVRBYIPNHE-UHFFFAOYSA-N 224.329 1.928 0 50 BDAA O=CN1CCC(N[C@@H]2[C@H]3[C@H]4CC[C@@H](C4)[C@H]32)CC1 928995472 ZPHWACSUDOZPAC-GOCOPAARSA-N 234.343 1.241 0 50 BDAA C[C@@H]1OCC[C@H]1NCc1ccc(C(=O)O)o1 134530077 MFGJRZLPOLIESK-IONNQARKSA-N 225.244 1.245 0 50 BDAA c1cc2c(cc1CNC[C@@H]1CCCO1)OCO2 299714 GSKKKMLEVJZIAD-NSHDSACASA-N 235.283 1.684 0 50 BDAA Cc1ccc(C(=O)Nn2cnnc2)c(C)c1 514580 MNGUPRHSPNLOHS-UHFFFAOYSA-N 216.244 1.279 0 50 BDAA CC[C@@H](C)C(=O)Nc1ccc2c(c1)C(=O)NC2=O 2875547 OEOLCNIATDFEEU-SSDOTTSWSA-N 246.266 1.555 0 50 BDAA COc1ccc2[nH]c3c(=O)n(C)cnc3c2c1 3094468 CTGPUSJXTAEECH-UHFFFAOYSA-N 229.239 1.423 0 50 BDAA CC(C)C[C@H](NC(=O)OC(C)(C)C)C(N)=O 4344048 LJPDJTPZNJKXPW-QMMMGPOBSA-N 230.308 1.411 0 50 BDAA Nc1ncc(Oc2ccccc2)c(=O)[nH]1 8466923 HSTJPDNRLDGHJI-UHFFFAOYSA-N 203.201 1.144 0 50 BDAA N=c1c[n+](CC23CC4CC(CC(C4)C2)C3)[nH]o1 8658050 OQDDUPWKSWVFLZ-UHFFFAOYSA-N 234.323 1.591 0 50 BDAA Sc1nnc(Cc2ccc3c(c2)OCO3)o1 8732360 JFIWJXUSTARLNY-UHFFFAOYSA-N 236.252 1.678 0 50 BDAA CCn1cc2c(OC)cc(C(=O)OC)cc2n1 116935659 FRCUUKKZWYSRAK-UHFFFAOYSA-N 234.255 1.851 0 50 BDAA Cn1[nH]c2c(cnc3c(F)cccc32)c1=O 26507545 YKXBZHXCBLLSEM-UHFFFAOYSA-N 217.203 1.554 0 50 BDAA CNC(=O)NCCc1ccc(C)c(OC)c1 172647596 QUYQSUFTGIODKY-UHFFFAOYSA-N 222.288 1.475 0 50 BDAA CC(C)C[C@@](C)(CN)NC(=O)c1cccnc1 122078626 ZUGNGRZGCGOYCJ-ZDUSSCGKSA-N 235.331 1.575 0 50 BDAA CCOC(=O)c1ccccc1NC(=O)NC 71773692 LBSONDVTWBOGGC-UHFFFAOYSA-N 222.244 1.615 0 50 BDAA COc1ccccc1N1CC[C@@H](NC(C)=O)C1 157021300 PYBGYXJVLPMHLW-LLVKDONJSA-N 234.299 1.410 0 50 BDAA CC(C)(C)OC(=O)N1CC([C@H](N)C2CCC2)C1 214704570 MQNHIGBPJIWQKX-LLVKDONJSA-N 240.347 1.981 0 50 BDAA CC(C)c1ccc(N2C[C@@H](C(N)=O)CC2=O)cc1 35655458 UYAIKSCUEOAFSL-NSHDSACASA-N 246.310 1.648 0 50 BDAA O=C(N[C@@H]1CC[C@H](F)C1)c1cccnc1 334147914 WQLJPFHEHQHSOC-VHSXEESVSA-N 208.236 1.702 0 50 BDAA CC(C)[C@](C)(CC(=O)O)NC(=O)[C@H]1CCOC1 263133487 XXNPZIVMWBXISC-CABZTGNLSA-N 243.303 1.029 0 50 BDAA O=C(O)Cc1ccc(NC(=O)C2CC2)cc1F 263195440 LSIVNLUUVUHNDX-UHFFFAOYSA-N 237.230 1.801 0 50 BDAA Cc1cc(C(=O)N2CCO[C@@H](CF)C2)co1 335212705 DMWYRHFSJCJMEX-JTQLQIEISA-N 227.235 1.399 0 50 BDAA CN1CCCN(C[C@@H]2CC=CCC2)CC1 222201108 VIWKCHMQDWOSKF-CYBMUJFWSA-N 208.349 1.980 0 50 BDAA N[C@H]1CN(c2ccc(Br)cc2)C1=O 227618647 BYRSAVKQQHFGCV-QMMMGPOBSA-N 241.088 1.123 0 50 BDAA CCc1nc(NCCC[C@H]2CCOC2)ncc1C 426606695 FFAOXOHOCLECSK-LBPRGKRZSA-N 249.358 2.576 0 50 BDAA CC(C)(N)C(=O)Nc1cnc2c(c1)CCCC2 335357476 JCDDDRXLZIMEQK-UHFFFAOYSA-N 233.315 1.636 0 50 BDAA CO[C@@H]1CCN(C(=O)c2ncccc2C)C1 334764969 AFSOYSQCBPCBBV-SNVBAGLBSA-N 220.272 1.251 0 50 BDAA CC(C)(C)OC(=O)N1C(=O)c2ccncc2C1=O 238108468 MLRUXAIJTMBAAH-UHFFFAOYSA-N 248.238 1.613 0 50 BDAA Cc1nc2cc(CN[C@@H]3CCOC3)ccc2n1C 584898745 WUJVFEIQBGHDKW-GFCCVEGCSA-N 245.326 1.760 0 50 BDAA CCc1nnc(NC(=O)c2cccnc2)s1 2790459 FJZMJTXABOLXCG-UHFFFAOYSA-N 234.284 1.748 0 50 BDAA Cc1c(Br)ccc2nnnn12 65337537 KQYOSRGYBCRHCH-UHFFFAOYSA-N 213.038 1.195 0 50 BDAA in-vitro CNC(=O)[C@@H]1C[C@H]1c1nn(C)c2ccccc12 1875306735 NDUPXJSRBDGZCH-NXEZZACHSA-N 229.283 1.423 0 50 BDAA c1cc2cc(N[C@@H]3CCOC3)c[nH]c-2n1 952994758 UXPZAQGNQUAXTC-SECBINFHSA-N 203.245 1.715 0 50 BDAA CC[C@@H](Cn1ccnc1)NCCCn1cccn1 952962160 BZCQAFVTGNORQV-ZDUSSCGKSA-N 247.346 1.538 0 50 BDAA CC(C)(C)OC(=O)N1CCn2c(N)cnc2C1 1772717356 VNEHRCRMEHMEIE-UHFFFAOYSA-N 238.291 1.216 0 50 BDAA O[C@@H]1Cc2ccccc2[C@H]1N[C@H]1C[C@@H]2COC[C@@H]21 1775985179 XEHASVSLCJLTAA-BGNCJLHMSA-N 245.322 1.269 0 50 BDAA CNC(=O)[C@@H]1CCCN(C(=O)C(C)(C)C)C1 49057726 KRJGHXVLEOOUNE-SECBINFHSA-N 226.320 1.017 0 50 BDAA O=C(NC1CC(F)(F)C1)c1ccncc1 277084547 UMFWMJSKZWESPY-UHFFFAOYSA-N 212.199 1.609 0 50 BDAA O[C@@H]1CCCC[C@H]1NCc1cnsc1 687224018 WCBNMYZYJSJUQN-NXEZZACHSA-N 212.318 1.536 0 50 BDAA C[C@@H](CNC(=O)c1cccc2c1CCC2)C(=O)O 192882660 HRSLHAKQOPPALE-VIFPVBQESA-N 247.294 1.626 0 50 BDAA CC(C)(C)c1nc(N[C@H]2CCC[C@H]2O)no1 195575485 CFEWCCJZDOIRRA-JGVFFNPUSA-N 225.292 1.692 0 50 BDAA CNCC(=O)N1CCC[C@]2(CCC[C@H]2OC)C1 1704340820 MZBRQLSRHORZDL-DGCLKSJQSA-N 240.347 1.014 0 50 BDAA COC[C@H](C)NCc1ccc(OC)cc1 294258 HTVSIOIPGZGDQI-JTQLQIEISA-N 209.289 1.820 0 50 BDAA in-vitro O=C([C@@H]1COc2ccccc2O1)N1CCCC1 270990 NQDSGCHYXIQWPV-LBPRGKRZSA-N 233.267 1.449 0 50 BDAA C[C@H](C(=O)O)n1cnc2ccccc2c1=O 253691 AOIOGRLXASIYJK-SSDOTTSWSA-N 218.212 1.042 0 50 BDAA biogenic,in-vitro C=CC(=O)N(C)[C@@H]1CCN(CC)C[C@H]1C 1262555247 LDRVMLMBNSLCBA-GHMZBOCLSA-N 210.321 1.361 0 50 BDAA CC(C)(C)OC(=O)N1CCC[C@H](CN)C1 4202453 WPWXYQIMXTUMJB-SECBINFHSA-N 214.309 1.592 0 50 BDAA in-vitro NC1(C(=O)N2CCc3c(F)cccc32)CC1 335551037 ZLQIPCGHMZPCDY-UHFFFAOYSA-N 220.247 1.206 0 50 BDAA CCOC(=O)c1[nH]ncc1C1CCNCC1 260097220 OMTGOJKLYFNUIW-UHFFFAOYSA-N 223.276 1.053 0 50 BDAA C[C@H](NC(=O)c1ccco1)[C@@H]1CCCO1 1053671 IADZVRRDZREAAO-IUCAKERBSA-N 209.245 1.577 0 50 BDAA COc1ccc(/C=C(\NC(C)=O)C(=O)O)cc1 12364122 NPEYOJSWXAGTJW-XFFZJAGNSA-N 235.239 1.257 0 50 BDAA CCOc1cccc(C(=O)NCCOC)c1 13744350 PZYUXQMLEDBBAL-UHFFFAOYSA-N 223.272 1.462 0 50 BDAA CCOc1ccc(CNS(C)(=O)=O)cc1 13668427 UKCCNIMTFPZLHZ-UHFFFAOYSA-N 229.301 1.135 0 50 BDAA CCc1ccccc1OCCN1CCOCC1 19770623 GSIZEUZYZVKMCQ-UHFFFAOYSA-N 235.327 1.960 0 50 BDAA CC(C)CNC(=O)COc1ccc(F)cc1 19935026 LVDSMODJCVULPH-UHFFFAOYSA-N 225.263 1.977 0 50 BDAA O=C(O)c1cc2cc(Cl)ccc2[nH]c1=O 2512973 XCWIXLMCHFBXLT-UHFFFAOYSA-N 223.615 1.880 0 50 BDAA in-vitro COc1ccc(-n2cc(C)cn2)c(C(=O)O)c1 67739876 ZVINFMAFYFRBBM-UHFFFAOYSA-N 232.239 1.888 0 50 BDAA Cc1occc1CN1CCC[C@@H](C(=O)O)C1 321092968 QYOKWDIHXUNURT-LLVKDONJSA-N 223.272 1.885 0 50 BDAA O=C1NCCOc2ccc(CN3CCCC3)cc21 2325808758 NZKCJXIWMJNZFZ-UHFFFAOYSA-N 246.310 1.405 0 50 BDAA CN(C)C1=NC(=O)[C@H](c2ccccc2)O1 764 JJSHYECKYLDYAR-VIFPVBQESA-N 204.229 1.202 0 50 BDAA in-man CCOc1ccccc1NS(=O)(=O)N(C)C 30852 YJBMNINUJMYAEJ-UHFFFAOYSA-N 244.316 1.304 0 50 BDAA CC(=O)NCCOc1ccc(NC(C)=O)cc1 2812293 VKJJUAHUDRHEPQ-UHFFFAOYSA-N 236.271 1.160 0 50 BDAA CCN(CCc1noc(C2CCC2)n1)C(C)=O 225594495 AOUUQRPOVPUQRU-UHFFFAOYSA-N 237.303 1.748 0 50 BDAA CC(C)(C)OC(=O)c1cccc(C=O)n1 115435538 JXQRPRAHBJCZHI-UHFFFAOYSA-N 207.229 1.849 0 50 BDAA COCCNC(=O)c1cccc(-n2cccn2)c1 65492233 VYQMDFMYKDONBU-UHFFFAOYSA-N 245.282 1.249 0 50 BDAA Cc1ccnc(NCCN[C@@H]2CCNC2(C)C)c1 67724410 UQXVBUWTNXGLDV-GFCCVEGCSA-N 248.374 1.532 0 50 BDAA CC1(C)CN[C@H](C(N)=O)c2ccccc21 218777976 RKUZFANOZKBWTM-JTQLQIEISA-N 204.273 1.094 0 50 BDAA CCOC(=O)c1cc(C(=O)O)c(C)cc1OC 259963070 DIZICUQXLLAKAS-UHFFFAOYSA-N 238.239 1.879 0 50 BDAA CCOC(=O)c1cc2c(s1)CCNC2 36220487 HLYOOHYZCZJODO-UHFFFAOYSA-N 211.286 1.571 0 50 BDAA CCN1C[C@@H](C(=O)Nc2cccnc2)CCC1=O 32529830 HQQDVRNAJHDXRT-JTQLQIEISA-N 247.298 1.279 0 50 BDAA O=C(Nc1ccon1)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O 225743872 JMLJCGDCEVJQQD-ZRUAGYDASA-N 248.238 1.136 0 50 BDAA CCOC(=O)C(=O)c1c(F)cccc1F 43209655 RDOGFTKBJKBTOX-UHFFFAOYSA-N 214.167 1.711 0 50 BDAA Cc1ccccc1/C=C/C(=O)N1CCC[C@@H]1CN 178270320 PKLLPFLHIQDACS-MYSGNRETSA-N 244.338 1.958 0 50 BDAA CCSCCNC(=O)c1n[nH]c(C)c1Cl 426445534 KPSDKGITSJXRAM-UHFFFAOYSA-N 247.751 1.854 0 50 BDAA Cc1ccc(/C=C/C(=O)N[C@@]2(C)CCOC2=O)o1 291361443 BKXNQOZZSAXDSQ-GFUIURDCSA-N 249.266 1.423 0 50 BDAA C[C@@H]1[C@H](CO)CCN1C(=O)OC(C)(C)C 97759019 OUWUIWFTTCJNIM-BDAKNGLRSA-N 215.293 1.624 0 50 BDAA CCC1=NO[C@H](CN(C)Cc2c[nH]nc2C)C1 670465152 VMAWFOVOJJEWSP-LBPRGKRZSA-N 236.319 1.705 0 50 BDAA Cc1cc2c[nH]nc2cc1[C@H]1C[C@@H](N)CCN1 757213948 SCBPHCALGLUTMS-GXFFZTMASA-N 230.315 1.623 0 50 BDAA CC[C@@H](C(=O)NCCOC)c1ccccc1 2774478 BOSJRUHFHYVEPD-GFCCVEGCSA-N 221.300 1.943 0 50 BDAA C=CC(=O)NCc1ccnc2c1CCCC2 1875366587 GYPDRJNKOQMOMF-UHFFFAOYSA-N 216.284 1.763 0 50 BDAA CCCONC(=O)[C@@H]1c2c[nH]nc2CC[C@H]1C 880419794 QHXHFNFNBFXNAD-KCJUWKMLSA-N 237.303 1.533 0 50 BDAA CCOC(=O)[C@H]1Cc2ccccc2C1=O 43647212 CRUSDTXUTKVYLW-JTQLQIEISA-N 204.225 1.605 0 50 BDAA in-vitro Cc1ccc(N[C@H]2C[C@H]3OCC[C@@H]23)nn1 1565517001 MLXSRPDBZVQUEZ-LPEHRKFASA-N 205.261 1.374 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2CC(CN)C[C@@H]2C1 76685768 RJVLJEBUNGKANQ-GHMZBOCLSA-N 240.347 1.838 0 50 BDAA in-vitro C=CC(=O)N[C@H]1CCc2nc(C(C)C)nn2C1 585086894 NIWBKBXLWIPWFO-VIFPVBQESA-N 234.303 1.019 0 50 BDAA C=CC(=O)N[C@H]1CC[C@H](OC(F)F)C1 585122707 NCLUFCSBTCIWSE-BQBZGAKWSA-N 205.204 1.449 0 50 BDAA Cc1cnc(NC(=O)CCc2ncccn2)o1 1262339886 JVKSYZGTAHZKHE-UHFFFAOYSA-N 232.243 1.344 0 50 BDAA O=C(O)CN1CCO[C@@H](c2ccc(F)cc2)C1 238160691 IBWAIQSIGONGJU-LLVKDONJSA-N 239.246 1.284 0 50 BDAA Cc1cc(C(F)(F)F)n(C[C@@H](C)CN)n1 12395526 KXBCPRSVJPVCNI-LURJTMIESA-N 221.226 1.805 0 50 BDAA in-vitro C[C@@H]1CN(C(=O)[C@@H]2CCC[C@H]2N)CC(C)(C)O1 247066489 YCFARPGSZKEQMS-GMTAPVOTSA-N 240.347 1.140 0 50 BDAA Cc1ccc2c(c1)nc(CN1CCOCC1)n2C 16577639 AMBBVVCJDIKWHB-UHFFFAOYSA-N 245.326 1.714 0 50 BDAA O=C(O)CCCCN1Cc2ccccc2C1=O 19091246 HXQRGRXVOJSQBK-UHFFFAOYSA-N 233.267 1.897 0 50 BDAA O=C(O)CCC(=O)NCc1ccccc1 64861 GFVMZKFJMYHDNM-UHFFFAOYSA-N 207.229 1.168 0 50 BDAA in-vitro O=C(O)[C@@H]1CCN(c2ccccc2)C1=O 11890845 KIXWRXJXMVUWCP-SECBINFHSA-N 205.213 1.124 0 50 BDAA in-vitro O=c1oc2ccc(O)cc2c2c1CCC2 15746787 LYCZVRBMNHDJRO-UHFFFAOYSA-N 202.209 1.987 0 50 BDAA in-vitro CC[C@@H](COC)NC(=O)[C@H]1C[C@H]2C=C[C@H]1C2 253429428 NHOARBMYTCNWAN-BJDJZHNGSA-N 223.316 1.740 0 50 BDAA O=C(c1ccco1)N1CCC(N2CCCC2)CC1 4744153 KQEGLIQUJKEXSZ-UHFFFAOYSA-N 248.326 1.980 0 50 BDAA Cc1c[nH]nc1CN1C[C@H](N)C2(CCC2)C1 1775962149 VPBZMJJFYZTAPF-NSHDSACASA-N 220.320 1.031 0 50 BDAA C[C@H](C(=O)O)N(C(=O)[C@H]1CC=CCC1)C1CC1 262439708 NSJFJLPLPIHRLP-ZJUUUORDSA-N 237.299 1.807 0 50 BDAA O=C1CCCN1S(=O)(=O)c1ccc(F)cc1 595619 MARYKGHPPKBCIS-UHFFFAOYSA-N 243.259 1.137 0 50 BDAA Cc1cc(C(=O)Nc2ccccn2)no1 1056237 JCZMIBVIPIVMFK-UHFFFAOYSA-N 203.201 1.630 0 50 BDAA CCC1(CCC(C)C)C(=O)NC(=O)NC1=O 4811698 VIROVYVQCGLCII-UHFFFAOYSA-N 226.276 1.185 0 50 BDAA metabolite,world NCC(=O)NC(c1ccccc1)c1ccccc1 4729158 LHHLBENYRHCCQD-UHFFFAOYSA-N 240.306 1.851 0 50 BDAA CCOCCOc1ccc(C(N)=O)cc1 7509741 XMAJFUATTUKACI-UHFFFAOYSA-N 209.245 1.201 0 50 BDAA NC(=O)NCCNc1ccc(C(F)(F)F)cn1 111363679 SUVWBPUQWYSRHS-UHFFFAOYSA-N 248.208 1.181 0 50 BDAA OCCOCCNCc1ccccc1Cl 10436197 HHQYDPYIKOFOPS-UHFFFAOYSA-N 229.707 1.439 0 50 BDAA O=C(NCCOc1ccccc1)N1CCCO1 225853790 INZCGMKTXDDESR-UHFFFAOYSA-N 236.271 1.412 0 50 BDAA Cc1ccc2c(c1)C(=O)CCCS2(=O)=O 8755350 GQZWMWGFIXEKHZ-UHFFFAOYSA-N 224.281 1.745 0 50 BDAA O=C(O)c1ccc(CN2C(=O)CCC2=O)cc1 9156372 CZYMXZWZYTZRRF-UHFFFAOYSA-N 233.223 1.034 0 50 BDAA CC(C)(C)OC(=O)N[C@H]1C[C@@H](C(=O)O)C1 100005368 KLCYDBAYYYVNFM-LJGSYFOKSA-N 215.249 1.374 0 50 BDAA O=C([C@@H]1[C@H]2CCC[C@H]21)N1CC[C@@H](N2CCCC2)C1 248339025 IAWZPESIGCAFIE-MQYQWHSLSA-N 248.370 1.729 0 50 BDAA NC[C@H]1CCCN(c2nc3ncccc3o2)C1 22637924 HTPJMLAFRPQOSJ-SECBINFHSA-N 232.287 1.398 0 50 BDAA CSc1cccc(S(N)(=O)=O)c1 36533125 MGPHDXOVGHRZJB-UHFFFAOYSA-N 203.288 1.056 0 50 BDAA O=C1Cc2cc(Br)cnc2N1 22007415 DHPKTHROZFIEJK-UHFFFAOYSA-N 213.034 1.339 0 50 BDAA in-vitro O=C(O)c1nc2ccc(Cl)cn2c1F 20354506 ALODLZLCVTUQQF-UHFFFAOYSA-N 214.583 1.825 0 50 BDAA C[C@H](N)C1CCN(Cc2cncc(F)c2)CC1 231425675 LDXPNXYSUJXGSV-JTQLQIEISA-N 237.322 1.780 0 50 BDAA c1ccc2c(c1)CCN([C@@H]1CCCNC1)C2 37246753 JITYCRYXIKJRBA-CQSZACIVSA-N 216.328 1.797 0 50 BDAA Cc1cc2c(cc1C)N([C@H](C)C(N)=O)CC2 253417460 REYFQGKPXVDMGB-SNVBAGLBSA-N 218.300 1.540 0 50 BDAA CC(C)CCOc1c[nH]c(CO)cc1=O 36262194 DRNSTIAKNJQSLT-UHFFFAOYSA-N 211.261 1.292 0 50 BDAA CC(C)[C@@H](CN)NC(=O)OC(C)(C)C 11593531 GKTZYOHYPBQYAX-MRVPVSSYSA-N 202.298 1.494 0 50 BDAA in-vitro CCN1CCO[C@@H](C(=O)Nc2cccc(C)c2)C1 174354509 RWXUFCSHCQWLEN-CYBMUJFWSA-N 248.326 1.654 0 50 BDAA Cc1ccccc1[C@H]1C[C@@H]1C(=O)NCC(=O)O 237678869 MZJJRBCLBRGHRX-MNOVXSKESA-N 233.267 1.299 0 50 BDAA O=C(O)C(=O)N1CCC[C@@H](c2ccccc2)CC1 335217825 JBJCCNTXCDINKL-GFCCVEGCSA-N 247.294 1.867 0 50 BDAA CN(C(=O)[C@@H]1CC12CC2)c1ccc(F)cn1 335514153 WUVUDBDCRPZAFA-VIFPVBQESA-N 220.247 1.984 0 50 BDAA COc1cccc2c1ccn2CC(=O)O 40162797 QRLZFKJRNQDGFV-UHFFFAOYSA-N 205.213 1.735 0 50 BDAA biogenic CN[C@H]1CCCN(C(=O)/C=C/c2cccnc2)C1 133706961 SJRCDSGTDHLDSW-YBJDMEARSA-N 245.326 1.305 0 50 BDAA O=c1[nH]ccc2c1cnn2Cc1ccccc1 89220337 ZTYSJFGAKMUYSH-UHFFFAOYSA-N 225.251 1.773 0 50 BDAA Cc1cnc(-c2c(C)n[nH]c2C)nc1N(C)C 426728287 NRVICDMPMGSWJV-UHFFFAOYSA-N 231.303 1.858 0 50 BDAA Cc1cccc(C)c1OC1CN(C(=O)CCO)C1 95377124 OJYFUEOSXNOFDN-UHFFFAOYSA-N 249.310 1.275 0 50 BDAA C[C@@H](NC(=O)[C@]1(C)CCOC1)C(C)(F)F 334696012 IMKBHTOPIKSWGT-VXNVDRBHSA-N 221.247 1.573 0 50 BDAA CC[C@@H](C)C(=O)Nc1c[nH]c(C(N)=O)c1 268118435 QJIAWUGOPUYWMW-ZCFIWIBFSA-N 209.249 1.098 0 50 BDAA COCC(=O)NC[C@H]1CCN(C2CCCC2)C1 534637125 NDOHFZUNXBHXQM-LLVKDONJSA-N 240.347 1.014 0 50 BDAA CC[C@H](C(=O)NCCc1ccncc1)N(C)CC 822555130 WSBOCOKVQPLIMY-CYBMUJFWSA-N 249.358 1.471 0 50 BDAA CCc1nnc(CN(C)c2nc(C)cc(C)n2)o1 670441159 BVPAWUMPONKANL-UHFFFAOYSA-N 247.302 1.675 0 50 BDAA Cc1ncccc1CN[C@@H]1CCCC[C@H]1O 164086775 CHOBMJKZEWDTKB-CHWSQXEVSA-N 220.316 1.783 0 50 BDAA NC(=O)c1ccnc(N2CC[C@H]3CCCC[C@H]32)c1 685939596 JOSXZLDHAXZBDW-ZYHUDNBSSA-N 245.326 1.949 0 50 BDAA Nc1nc(Br)n(C(F)F)n1 685951552 QVHVHYAKEKZAHV-UHFFFAOYSA-N 212.985 1.018 0 50 BDAA N=c1[nH][nH]c2c1[C@H](C(F)(F)F)CCC2 1875361626 XDSBUXKOWRCQDP-SCSAIBSYSA-N 205.183 1.804 0 50 BDAA Cn1nccc1[C@H](N)C1(O)CCCCCCC1 958527545 CDUXVVLVYYQCKE-LBPRGKRZSA-N 237.347 1.895 0 50 BDAA CC(=O)C[C@@]1(C)N(O)C2=C(CCCC2)[N+]1=O 952853169 XJKBVTHZHSHVRL-NSHDSACASA-N 225.268 1.951 0 50 BDAA CCc1nccc(N2CCO[C@H](CCF)C2)n1 884566924 XOBMWIMKIJVPOF-SNVBAGLBSA-N 239.294 1.604 0 50 BDAA C=CC(=O)N1CCC[C@@]2(C(=O)O)CCCC[C@@H]12 1776003920 DAGFTBDGZLGFJN-MFKMUULPSA-N 237.299 1.808 0 50 BDAA Cc1cncnc1NCc1ccc(CCO)cc1 897357888 PKZCUPOKIKHHSQ-UHFFFAOYSA-N 243.310 1.932 0 50 BDAA C[C@H](c1ccccc1)N1C[C@H](CO)CC1=O 39645183 REDSEXWGKAYROX-GHMZBOCLSA-N 219.284 1.588 0 50 BDAA in-vitro Cc1cc(NC(=O)NCCc2ccnn2C)on1 186554229 GBSGTTBGEGUQJH-UHFFFAOYSA-N 249.274 1.081 0 50 BDAA COC(=O)c1cc2cccc(C=O)c2[nH]1 168474451 ILKSCZIGBODEHE-UHFFFAOYSA-N 203.197 1.767 0 50 BDAA CCOc1c(NCc2ccccc2)c(=O)c1=O 100018650 JFBJJNQPIJHMPP-UHFFFAOYSA-N 231.251 1.293 0 50 BDAA in-vitro c1cn2cnnc2c(N(CC2CC2)CC2CC2)n1 170003694 GSDWUDQPKLOISA-UHFFFAOYSA-N 243.314 1.751 0 50 BDAA Cc1cccnc1NCCn1cnnc1 65529650 HXSHDYZETRDXKK-UHFFFAOYSA-N 203.249 1.094 0 50 BDAA C[C@H](c1ccncn1)N(C)Cc1cnn(C)c1 1506401515 SIHXPRBMCOZKCM-SNVBAGLBSA-N 231.303 1.403 0 50 BDAA O=C1CCN(C(=O)c2ccc(O)cc2)CC1 19508466 WIVMVULLVKJCLE-UHFFFAOYSA-N 219.240 1.197 0 50 BDAA CCOC(=O)COc1ccc(C=O)cc1OC 586281 SVYWLZTVBMJCGG-UHFFFAOYSA-N 238.239 1.450 0 50 BDAA in-vitro NCCNC(=O)Cc1cccc2ccccc12 1736635 OJWZEVNPRJDAME-UHFFFAOYSA-N 228.295 1.457 0 50 BDAA in-vitro Cc1ccc(CS(=O)(=O)NC2CC2)cc1 16577017 BDNSTRGKDFTYJF-UHFFFAOYSA-N 225.313 1.577 0 50 BDAA O=S(=O)(Cc1ccc(F)cc1)N1CCCC1 16578538 XVEOSSVCFJANEJ-UHFFFAOYSA-N 243.303 1.751 0 50 BDAA O=C(c1ccccc1)N1CCC[C@H]1CO 19781102 BAVMVXYQHCAUQS-NSHDSACASA-N 205.257 1.284 0 50 BDAA NC(=O)[C@H](c1ccccc1)C1CCNCC1 205343111 SVWIDMNGSODSJO-GFCCVEGCSA-N 218.300 1.255 0 50 BDAA COC(=O)c1cccc(Br)c1N 35940321 FGSIUBWPZRBMOC-UHFFFAOYSA-N 230.061 1.818 0 50 BDAA in-vitro O=C(NCC1=CCCCC1)[C@H]1[C@@H]2CC[C@H]1CN2 1857694065 ZBQWGDKNFPZHLC-RWMBFGLXSA-N 234.343 1.601 0 50 BDAA O=c1[nH]c2cccc(Br)c2o1 35803628 LHTQHBZJSVUNBG-UHFFFAOYSA-N 214.018 1.884 0 50 BDAA in-vitro C[C@H](CNC(=O)OC(C)(C)C)C(=O)O 2526566 GDQRNRYMFXDGMS-ZCFIWIBFSA-N 203.238 1.232 0 50 BDAA in-vitro CCOC(=O)C(=O)c1c[nH]c2ncccc12 4037137 CCFIFACOXYODQN-UHFFFAOYSA-N 218.212 1.309 0 50 BDAA in-vitro O=C(O)CC1(NC(=O)[C@@H]2C[C@H]3C=C[C@H]2C3)CC1 398427026 RCXZMPIBMKACOX-LPEHRKFASA-N 235.283 1.322 0 50 BDAA Cc1ccc(NC(=O)NN2CCN(C)CC2)cc1 2884698 JCYDBFJOGWVPSL-UHFFFAOYSA-N 248.330 1.279 0 50 BDAA CC[C@H](C(=O)O)N1CCO[C@@H](C(C)C)C1 263581670 XMNRRCIFLQEPFX-NXEZZACHSA-N 215.293 1.206 0 50 BDAA C=CC(=O)Nc1ccc(N2CCOCC2=O)cc1 2069355927 URPHPBWGVVXRLQ-UHFFFAOYSA-N 246.266 1.174 0 50 BDAA c1nnc2c3c4c(sc3ncn12)CCC4 72450 BODCKPILFGWHGC-UHFFFAOYSA-N 216.269 1.828 0 50 BDAA O=Cc1sccc1SCC(=O)O 334197 BYDYBIUZSOKSKP-UHFFFAOYSA-N 202.256 1.737 0 50 BDAA N[C@@H](CO)[C@H](O)c1ccc(-c2ccccc2)cc1 1601472 KCNCKSOQGJUYPZ-LSDHHAIUSA-N 243.306 1.707 0 50 BDAA Cc1nc(Cl)cc(N2CCOCC2)n1 8698463 UPGDYMACJFZROW-UHFFFAOYSA-N 213.668 1.275 0 50 BDAA COC(=O)c1cc(F)c(F)c(O)c1F 21304481 RGYDATSCTAJHIZ-UHFFFAOYSA-N 206.119 1.596 0 50 BDAA CC(=O)[C@@H]1C(=O)N(c2ccccc2)N=C1C 100733903 LQEMQGRMLUUWAW-LLVKDONJSA-N 216.240 1.614 0 50 BDAA COc1ccc([C@@H](N)CCN(C)C)cc1 20274039 XLXASEROEWXCOV-LBPRGKRZSA-N 208.305 1.647 0 50 BDAA CC(C)(C)/C=C/C(=O)N1CCC[C@@H](C(=O)O)C1 136120090 WIKFQZPYXSMJLF-VQCYPWCPSA-N 239.315 1.912 0 50 BDAA COc1ccc2c(CC(=O)O)cc(=O)oc2c1C 1237928 CZMSBZXWVIYCIA-UHFFFAOYSA-N 248.234 1.737 0 50 BDAA Cn1cc(C(=O)O)c(Cc2ccccc2)n1 257735782 LFIVVTCYNFZLGO-UHFFFAOYSA-N 216.240 1.709 0 50 BDAA Cc1cc(C(=O)N[C@@H]2C[C@@H]3OCC[C@@H]32)c(C)n1C 219525916 JWWOZPXICNESIE-RTXFEEFZSA-N 248.326 1.549 0 50 BDAA Cc1ncncc1C(=O)N[C@@H](C)C(C)(F)F 334696759 QKSSYQCLUIEDLF-ZETCQYMHSA-N 229.230 1.559 0 50 BDAA C1=C(CN2CCOC[C@@]23CCOC3)CCCC1 335231912 ATXBIAJQIXZTGN-AWEZNQCLSA-N 237.343 1.978 0 50 BDAA CCCOc1nc(C)c(C(=O)O)s1 85863745 MXRQAWOHYZGYNA-UHFFFAOYSA-N 201.247 1.939 0 50 BDAA NC[C@@H]1CCN(C(=O)/C=C/c2cncc(F)c2)C1 178553063 PUVLIIJWVBZIIN-GXFZAYBSSA-N 249.289 1.041 0 50 BDAA O=C1Cc2c(Cl)cc(Cl)nc2N1 44700192 BVYWJVMTYRWFEK-UHFFFAOYSA-N 203.028 1.883 0 50 BDAA in-vitro COc1ccc([C@H]2[C@H](C(=O)O)CC(=O)N2C)cc1 40162851 QNSWMCHYUYYFKA-PWSUYJOCSA-N 249.266 1.299 0 50 BDAA Cc1ccc2c(c1)=CC(=C1C=CN(C)C=C1)N=2 334157396 GHXKKOWRRLIECM-UHFFFAOYSA-N 222.291 1.636 0 50 BDAA CN(C)[C@H]1CN(Cc2cncnc2)C[C@@H]1C1CC1 91270554 GRILERFLUFTPOQ-KGLIPLIRSA-N 246.358 1.249 0 50 BDAA O=C([C@@H]1CC1(F)F)N1CCCc2n[nH]cc21 296034914 DZXBSJILMKSSDS-LURJTMIESA-N 227.214 1.344 0 50 BDAA Cc1ncn(Cc2nc([C@H]3CCOC3)no2)c1C 96140399 YGSFSDVERQHAHM-JTQLQIEISA-N 248.286 1.435 0 50 BDAA Cc1nn(C)c(C)c1NC(=O)c1ccnnc1 269295178 RCPNPLUBZLDCRW-UHFFFAOYSA-N 231.259 1.079 0 50 BDAA CN(C[C@@H]1CCOC1)c1ncnc2[nH]ccc12 267278845 OMWIQZYCJRRCTG-VIFPVBQESA-N 232.287 1.431 0 50 BDAA CCc1nccn1C[C@H](C)NCc1nonc1C 584891489 CAAMMHJACAHGBT-VIFPVBQESA-N 249.318 1.315 0 50 BDAA COc1ccc2c(c1)C[C@@H]([C@H](C)N)CO2 675063919 UARWTXFHULRJFZ-WCBMZHEXSA-N 207.273 1.594 0 50 BDAA O=C(O)[C@]1(NCc2ccccc2)CCOC1 70992865 UZLSSCFGNVYENJ-LBPRGKRZSA-N 221.256 1.020 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1[C@H](N)C2 71373469 JRZFZVWZIJNIEQ-DJLDLDEBSA-N 212.293 1.486 0 50 BDAA in-vitro CN(C)C(=O)N1CCC[C@@]2(CCO2)CC1 1875289364 LVODDTRQVDRRCV-NSHDSACASA-N 212.293 1.313 0 50 BDAA C=CC(=O)N(C)Cc1cnc(CC)s1 1875365962 BOCJTJMBCJJKJV-UHFFFAOYSA-N 210.302 1.850 0 50 BDAA CC(C)(C)OC(=O)N1CCC(=O)C(F)(F)C1 72194270 GDZBFUOJMJSIAZ-UHFFFAOYSA-N 235.230 1.832 0 50 BDAA in-vitro CC(C)C[C@H](N)C1(O)CCSCC1 958528421 OMQDOSSVDOWTAC-VIFPVBQESA-N 203.351 1.618 0 50 BDAA Cc1cccc(CN[C@@H]2CC=CC[C@H]2C(N)=O)n1 952872010 GVOPOIDKSRKEDN-CHWSQXEVSA-N 245.326 1.300 0 50 BDAA Cn1cc(Br)c2cncnc21 169799148 FMMVPJVZSROLKR-UHFFFAOYSA-N 212.050 1.731 0 50 BDAA in-vitro CO[C@H](C)CS(=O)(=O)NCc1ccccc1 170616451 WRSMGMKBBUGLEL-SNVBAGLBSA-N 243.328 1.141 0 50 BDAA COC1(C)CN(c2cc(C(F)(F)F)cnn2)C1 585092767 MYMMLNDEWIZYQV-UHFFFAOYSA-N 247.220 1.721 0 50 BDAA Cc1nc(C)n(C[C@@H](O)CC2CCCC2)n1 188645380 OLPUXGNZTNHQEF-LBPRGKRZSA-N 223.320 1.836 0 50 BDAA Cn1nc(-c2cccc3nc(O)[nH]c23)ccc1=O 1857713537 OWMVZKJFMOOIAT-UHFFFAOYSA-N 242.238 1.029 0 50 BDAA CCOCn1ccnc1Br 2525531 FZLPPSCLJGMJCZ-UHFFFAOYSA-N 205.055 1.640 0 50 BDAA in-vitro Cc1cccc([S@](=O)Cc2nncn2C)c1 123423042 XQPXOFQXBSGOSG-INIZCTEOSA-N 235.312 1.431 0 50 BDAA Cn1cc(Br)c2cn[nH]c2c1=O 146677717 UQQLTGMTXNYECX-UHFFFAOYSA-N 228.049 1.024 0 50 BDAA Cc1nn(C)cc1-c1noc(C)c1C(=O)O 21649358 UHDVDKQSBPUIIS-UHFFFAOYSA-N 221.216 1.390 0 50 BDAA in-vitro COC(=O)c1cc2c(Cl)ncnc2[nH]1 30678572 XMIPXNXFZLDDPZ-UHFFFAOYSA-N 211.608 1.398 0 50 BDAA in-vitro Cc1ccc(Cn2ncc3c(=O)[nH]cnc32)cc1 5044850 LSKSFZHLFXXJOT-UHFFFAOYSA-N 240.266 1.476 0 50 BDAA O=C1CCN([C@H](C(=O)O)c2ccccc2)CC1 11962658 QCBIWGPSVRMWGK-LBPRGKRZSA-N 233.267 1.477 0 50 BDAA CN(C)c1ccc(C2CCNCC2)nc1 19686592 VRADVBXICPPRCK-UHFFFAOYSA-N 205.305 1.615 0 50 BDAA O=c1cc(OCc2ccccc2)cc[nH]1 155105 DOVNUEPFPBWTSV-UHFFFAOYSA-N 201.225 1.954 0 50 BDAA in-vitro Cc1nccc(N2CCC[C@H](c3ncc[nH]3)C2)n1 266435709 UZMZBMOMOJHQRV-NSHDSACASA-N 243.314 1.892 0 50 BDAA C1CCN(C[C@H]2CCCN2C[C@H]2CCOC2)C1 222059528 AKKCFUTZPKSJLU-ZIAGYGMSSA-N 238.375 1.583 0 50 BDAA O=C(C1CC1)N1CC[C@H]([C@H]2CCOC2)C1 335234484 YVMKKECKMRDFCC-QWRGUYRKSA-N 209.289 1.281 0 50 BDAA CCc1cc(N[C@@H]2CCC[C@@H]2CO)nc(C)n1 227866005 ANBDCLQGTNTEBX-ZYHUDNBSSA-N 235.331 1.920 0 50 BDAA Cc1cc(C)n(C(=O)c2cc(C)on2)n1 1053450 VPOXCRFTWGJXFL-UHFFFAOYSA-N 205.217 1.485 0 50 BDAA C=CC(=O)OCCOC(=O)NCCCC 2389293 FLKHVLRENDBIDB-UHFFFAOYSA-N 215.249 1.242 0 50 BDAA Cc1nc(N[C@H]2CCCCNC2=O)nc(C)c1C 2356138206 IBWGJKPTQOTXTQ-NSHDSACASA-N 248.330 1.482 0 50 BDAA Cc1cc(C(=O)N[C@@H](C)C[C@@H](C)O)ccc1O 228838124 YISVLGUILSQXCZ-VHSXEESVSA-N 237.299 1.590 0 50 BDAA O=C1Nc2snnc2C(=O)[C@H]1c1ccccc1 109861878 KPILJRDZLPHUPV-SSDOTTSWSA-N 245.263 1.457 0 50 BDAA CCc1c(O)nc2n(c1=O)CCCS2 9195813 HOCNEONZKWCPSW-UHFFFAOYSA-N 212.274 1.007 0 50 BDAA C[C@H]1CCN(Cc2ccccc2)C[C@H]1O 115086802 QRGQXVUZVXXWAG-WCQYABFASA-N 205.301 1.889 0 50 BDAA O=C1NCS/C1=C/c1ccccc1O 22779834 PCABREDFFUFWMG-WEVVVXLNSA-N 207.254 1.554 0 50 BDAA CCN1CCC[C@H](CNC(=O)[C@@H]2C[C@H]2C)C1 252517721 PVPYEWASVQBCNQ-IJLUTSLNSA-N 224.348 1.491 0 50 BDAA C[C@@H](Nc1ccc(Cl)cn1)n1cncn1 22014180 IDVAHEGSYFKZES-ZETCQYMHSA-N 223.667 1.957 0 50 BDAA CCOc1ccc(-n2ccc(C)n2)cc1C(N)=O 65373451 YLYABMOTKHHLEJ-UHFFFAOYSA-N 245.282 1.678 0 50 BDAA O=C(O)[C@@H]1CS[C@H](c2ccccc2)N1 40089 AZDYQBFYMBALBY-DTWKUNHWSA-N 209.270 1.475 0 50 BDAA biogenic,in-vitro C[C@@H](C(=O)OC(C)(C)C)N(C)c1ccn(C)n1 253416859 DUKMXCIYTIPHCC-VIFPVBQESA-N 239.319 1.587 0 50 BDAA CCCCSCC(=O)NCCCOC 71774046 BPTCNYAFCCRSSH-UHFFFAOYSA-N 219.350 1.672 0 50 BDAA C[C@@H]1COCC[C@H]1C(=O)N1CC(OC(F)F)C1 336165678 OKLKRJWDCDLNLJ-VXNVDRBHSA-N 249.257 1.109 0 50 BDAA OCCN1CCOC[C@H]1c1ccc(F)cc1 336294691 TXHQLPLKWBKHOG-LBPRGKRZSA-N 225.263 1.191 0 50 BDAA C[C@@]1(F)CCCN(Cc2cnns2)C1 336266676 BNABGZBLXYPZKR-SECBINFHSA-N 215.297 1.862 0 50 BDAA Cc1ccc(C(=O)OCc2c[nH]nn2)s1 242183892 XCTBDMNIWMXVBP-UHFFFAOYSA-N 223.257 1.532 0 50 BDAA COC(=O)c1ccc2c(c1)OCC[C@@H]2O 146223161 LFICZGOSAKNVIV-VIFPVBQESA-N 208.213 1.289 0 50 BDAA CC(C)(C)OC(=O)N[C@@H]1CC[C@](C)(O)C1 149649705 UYJVGPICOQDHIC-KCJUWKMLSA-N 215.293 1.815 0 50 BDAA CS[C@@H](C)C(=O)NCc1nccn1C(C)C 534664019 BEZRFUBARWHDDT-VIFPVBQESA-N 241.360 1.832 0 50 BDAA Cc1nnc([C@H]2C[C@@H](NC(=O)C3CC3)C2)o1 2325782510 CDJSDLUBPARWDS-DTORHVGOSA-N 221.260 1.150 0 50 BDAA Cc1cc(C)cc(OCC(=O)N2CCOCC2)c1 904130 LHNCSUUPKCLEPH-UHFFFAOYSA-N 249.310 1.541 0 50 BDAA O=C1CC[C@@H](CN2CCc3ccccc3CC2)O1 821380247 OUXFXNRKELUOQZ-AWEZNQCLSA-N 245.322 1.793 0 50 BDAA CC(C)c1ncncc1C(=O)N1CCCNCC1 269129303 NQKJXZQRDFSAHQ-UHFFFAOYSA-N 248.330 1.036 0 50 BDAA COC(=O)c1ncc(Br)cc1N 66054259 DWRSWUPHDNTLKJ-UHFFFAOYSA-N 231.049 1.213 0 50 BDAA in-vitro Cc1csc(CN[C@@]23CCC[C@H]2NCC3)n1 873230121 MHSGPKUYCZPDTG-ZYHUDNBSSA-N 237.372 1.826 0 50 BDAA O=C(N=c1[nH]oc2c1CCCCC2)C1CC1 1875303117 WNXNBWGMOMGPHZ-UHFFFAOYSA-N 220.272 1.714 0 50 BDAA CCOC(=O)Cc1ccccc1C(=O)O 71774068 OQXSHNPPCWOLOB-UHFFFAOYSA-N 208.213 1.490 0 50 BDAA CCCONC(=O)[C@H]1c2c[nH]nc2CC[C@@H]1C 880419793 QHXHFNFNBFXNAD-GZMMTYOYSA-N 237.303 1.533 0 50 BDAA C=CC(=O)N[C@@H](c1ccccc1)C1(O)CCC1 1776003147 CAMXULCHUKWUSS-ZDUSSCGKSA-N 231.295 1.945 0 50 BDAA C=CC(=O)N[C@H](c1ccc(F)cc1)c1ncc[nH]1 1776003163 DDKOHYAYMIXROM-GFCCVEGCSA-N 245.257 1.940 0 50 BDAA CCOC(=O)c1sc2ncncc2c1N 39076303 QSPORVCPSXHMMJ-UHFFFAOYSA-N 223.257 1.450 0 50 BDAA in-vitro COc1ccc(CSC[C@@H](O)CO)cc1F 86660677 ZXLCLMVNRIJOJG-VIFPVBQESA-N 246.303 1.421 0 50 BDAA CCOC(=O)Cc1ccc2c(c1)CNCC2 91304958 OLAKVHYUFVKUTI-UHFFFAOYSA-N 219.284 1.438 0 50 BDAA in-vitro Cc1ccoc1[C@@H](C)N[C@H]1CCCCNC1=O 170072110 GNBKKNAVCPBHOV-MNOVXSKESA-N 236.315 1.907 0 50 BDAA CC[C@@H](C)OCC(=O)Nc1cnns1 170605796 POUAOMQKTHLCKU-ZCFIWIBFSA-N 215.278 1.292 0 50 BDAA CO[C@@H]1CCC[C@H](OC(=O)CC2OCCO2)C1 225528068 LEHWNRIFLWGOFZ-ZJUUUORDSA-N 244.287 1.250 0 50 BDAA CCN(Cc1cc[nH]n1)C[C@H](O)C(F)(F)F 189874979 RVERPLHEARWZCE-QMMMGPOBSA-N 237.225 1.155 0 50 BDAA O=C(O)CCC(=O)Nc1ncc(C2CC2)[nH]1 647197379 QHNQAGLHBASZNO-UHFFFAOYSA-N 223.232 1.090 0 50 BDAA CCOC(=O)c1cocc1C(=O)OCC 56429 ZODFWNHYQARJLC-UHFFFAOYSA-N 212.201 1.633 0 50 BDAA in-vitro CC(C)N(C)S(=O)(=O)c1ccc(N)cc1 2619110 BKKBUSJNRXXHSX-UHFFFAOYSA-N 228.317 1.298 0 50 BDAA in-vitro CC(=O)N/C(=C\c1c[nH]c2ccccc12)C(=O)O 4579047 NQUBINHDFKVKMK-SDQBBNPISA-N 244.250 1.730 0 50 BDAA Cc1ccc(Br)c(CO)n1 238531382 BHCDMOIPPZDVFZ-UHFFFAOYSA-N 202.051 1.645 0 50 BDAA COC(=O)[C@@H]1Cc2cc(Cl)ccc2N1 146331617 KMAJCOHYHSXZFU-VIFPVBQESA-N 211.648 1.850 0 50 BDAA COC(=O)CCCn1cnc(-c2ccccn2)c1 1615551993 QMLFBPMNBSCIDE-UHFFFAOYSA-N 245.282 1.898 0 50 BDAA C[C@@H]1CNCC[C@@H]1NC1CSCCSC1 1615753414 NKWKMKWLHMMUHU-KOLCDFICSA-N 246.445 1.423 0 50 BDAA O[C@]12CCCC[C@@H]1O[C@]1(O)CCCC[C@@H]1O2 18168426 OLLWHBLCQGPTMZ-FIQHERPVSA-N 228.288 1.296 0 50 BDAA C[C@@H](CN1CCOCC1)OC(=O)c1ccco1 19885185 PHTBVYOFMQOPPZ-JTQLQIEISA-N 239.271 1.157 0 50 BDAA CC(=O)c1nn(-c2ccccc2)nc1C 150129106 XBECQWBFUFIUPC-UHFFFAOYSA-N 201.229 1.778 0 50 BDAA N[C@@H](CC1CCCCC1)[C@H]1COCCO1 161496229 WRUSSQDCGCXMEA-NWDGAFQWSA-N 213.321 1.700 0 50 BDAA O=C(O)CCNC(=O)Nc1ccccc1 173212 IYVODFJSPSNFKO-UHFFFAOYSA-N 208.217 1.283 0 50 BDAA in-vitro C[C@@H](C(=O)O)N(C)C(=O)OCc1ccccc1 2526285 QGEQKVZQPWSOTI-VIFPVBQESA-N 237.255 1.728 0 50 BDAA biogenic,in-vitro CC(C)(C)OC(=O)[C@H]1CC[C@H](O)CC1 114195510 MVSANBPTBLEQMT-DTORHVGOSA-N 200.278 1.879 0 50 BDAA CCCOc1ccccc1[C@@H](N)C(=O)O 4237694 CVVBMIPCLWDJKM-SNVBAGLBSA-N 209.245 1.560 0 50 BDAA in-vitro C[C@@H](NC(=O)[C@@H]1[C@H]2CCCC[C@H]21)c1nc[nH]n1 246579259 TYPLRCYAMFNYEB-IMSYWVGJSA-N 234.303 1.418 0 50 BDAA CN1CCC(N(C)Cc2cccnc2)CC1 6661768 YMGDVAWUAJTADF-UHFFFAOYSA-N 219.332 1.608 0 50 BDAA CCc1cnc(N)nc1NC[C@H]1CCCCCN1 95357589 JDGWYTGXGFAMHO-LLVKDONJSA-N 249.362 1.565 0 50 BDAA c1nc(CN2CCC[C@@H](C3CCC3)C2)n[nH]1 1333621364 BWUMHLFZYCMKOT-LLVKDONJSA-N 220.320 1.817 0 50 BDAA Cc1cccc(CNC(=O)N2CC[C@H](N)C2)c1C 426563158 DVZSPWQSVSDIIK-ZDUSSCGKSA-N 247.342 1.546 0 50 BDAA CC1CN(C(=O)c2n[nH]c3ccc(F)cc23)C1 2325773551 VNAQKKQTDQPNMK-UHFFFAOYSA-N 233.246 1.794 0 50 BDAA O=C(CCc1ccccc1)N[C@@H]1CCSC1=O 182204 IXNNBHGXSHYBQW-LLVKDONJSA-N 249.335 1.768 0 50 BDAA CC1(C)Cc2nc3c(N)n[nH]c3cc2CO1 331053 RVGLTIHVDCIJOR-UHFFFAOYSA-N 218.260 1.391 0 50 BDAA CCNC(=O)NS(=O)(=O)c1ccc(C)cc1 394103 TYRVXLIAZXPCND-UHFFFAOYSA-N 242.300 1.003 0 50 BDAA COC(=O)c1noc(-c2ccc(OC)cc2)n1 528513 SCBLFYAQSGOWMU-UHFFFAOYSA-N 234.211 1.532 0 50 BDAA CCCNC(=O)/C=C/c1ccc2c(c1)OCO2 2958984 CEFWEZFUQYSVNT-GQCTYLIASA-N 233.267 1.955 0 50 BDAA CCOc1cc(C(=O)CCC(=O)O)ccc1O 3250335 HMFFSXFQTCZSLY-UHFFFAOYSA-N 238.239 1.838 0 50 BDAA NC(=O)CC[C@@H]1COc2ccccc2O1 6703500 YJHDBZVBHKNODZ-MRVPVSSYSA-N 207.229 1.092 0 50 BDAA O=c1onc(-c2cccnc2)n1CC(F)F 112770902 NJWFAUMIQPPEAU-UHFFFAOYSA-N 227.170 1.163 0 50 BDAA CC(C)(C)OC(=O)NC1CCC(O)CC1 50885781 DQARDWKWPIRJEH-UHFFFAOYSA-N 215.293 1.815 0 50 BDAA in-vitro COc1cc(Br)[nH]c1C=O 113355026 KZPPJJDZYATJFM-UHFFFAOYSA-N 204.023 1.598 0 50 BDAA O=C(O)[C@]12C[C@@H]1CN(Cc1ccccc1)C2 100085603 COCNBXQWBCBUHL-YPMHNXCESA-N 217.268 1.593 0 50 BDAA CC(C)=C1[C@H]2C=C[C@H]1[C@H]1C(=O)NC(=O)[C@@H]21 101170736 MOUDGOQQAUDGFJ-ZXZZCXTASA-N 203.241 1.027 0 50 BDAA CN(C)CCN(C)C(=O)Nc1ccc(F)cn1 123266197 QYLDHSYGUSJOCF-UHFFFAOYSA-N 240.282 1.246 0 50 BDAA CCC(CC)C(=O)c1c[nH]c(C(N)=O)c1 1403976 ZPKVHPTZBYKGIY-UHFFFAOYSA-N 208.261 1.733 0 50 BDAA COC(=O)c1ccccc1P(C)(C)=O 3165243 SFIYMZQKFIDHKF-UHFFFAOYSA-N 212.185 1.721 0 50 BDAA c1csc(-c2ncn(C[C@@H]3CCCO3)n2)n1 329767890 DIFFBLSVMBUIAP-QMMMGPOBSA-N 236.300 1.581 0 50 BDAA CC[C@H]1CCCCN1S(=O)(=O)N(C)C 5656842 RADIWAOZNFJZOR-VIFPVBQESA-N 220.338 1.057 0 50 BDAA Cn1cccc1C(=O)N[C@@H]1CC[C@H](F)C1 334280881 RWFGMQZKBOTEMM-DTWKUNHWSA-N 210.252 1.646 0 50 BDAA CC(C)(C)OC(=O)COC1CCNCC1 34116752 PCOKVBQRZCEGTJ-UHFFFAOYSA-N 215.293 1.097 0 50 BDAA CCC[C@@H](C(C)=O)n1nc(C)ccc1=O 71773396 AIYOWRCRUHEWTJ-JTQLQIEISA-N 208.261 1.482 0 50 BDAA COc1ccc(CO)c(OC)c1Br 160287254 VKQOSSSWQOKSMV-UHFFFAOYSA-N 247.088 1.959 0 50 BDAA COCCOc1ccc(-c2nc(C)n(C)n2)cc1 426479587 AIFRZKVBUUZKQE-UHFFFAOYSA-N 247.298 1.816 0 50 BDAA Cc1ccc(NC(=O)N(C)CCN)c(F)c1 335254706 DQCLNFSUERTQFR-UHFFFAOYSA-N 225.267 1.557 0 50 BDAA Cn1ccc(C(=O)N2CCC(CF)CC2)c1 295748780 NCZFKFUPQDEAMP-UHFFFAOYSA-N 224.279 1.847 0 50 BDAA O=C1NCCC[C@@H]1n1ccnc1-c1nccs1 1875242937 ISFQWAXQVKRRCA-QMMMGPOBSA-N 248.311 1.458 0 50 BDAA c1ccc(-c2nccn2Cc2nc[nH]n2)cc1 1875251009 PWUTVCZOGMXWMY-UHFFFAOYSA-N 225.255 1.717 0 50 BDAA C[C@@H](N)c1ccc(-c2cnc(C(=O)O)nc2)cc1 675070527 ZTAAYBBYKLDCRM-MRVPVSSYSA-N 243.266 1.862 0 50 BDAA C=CC(=O)N[C@@H]1CCC(=O)N(c2ccccc2)C1 1875375594 FNIAZXAAPSBUHA-LLVKDONJSA-N 244.294 1.484 0 50 BDAA CC(C)(C)c1noc(=O)n1Cc1cnns1 1875315990 PUMZDZSDUQOIIU-UHFFFAOYSA-N 240.288 1.034 0 50 BDAA COCc1nccc(N[C@@H](C)c2nccn2C)n1 894590729 GRMAZMYBLFHRIZ-VIFPVBQESA-N 247.302 1.530 0 50 BDAA C=CC(=O)NCc1nccc(C(F)F)n1 1330747646 DVORLHKZCCXCBB-UHFFFAOYSA-N 213.187 1.216 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2CC(O)C[C@@H]2C1 91690668 DIDQRACXWWEPDZ-RKDXNWHRSA-N 227.304 1.624 0 50 BDAA in-vitro CC(C)(C)OC(=O)N[C@H]1CC[C@@]12CCNC2 95743186 WRSIZFQACIWVCA-CABZTGNLSA-N 226.320 1.653 0 50 BDAA in-vitro O=Cc1cnc2sc(Br)cn12 709925255 SAPWTJURFVYMAM-UHFFFAOYSA-N 231.074 1.971 0 50 BDAA CC(C)SCC(=O)N1CC[C@H](C(C)(C)O)C1 721775806 IMYUAHFGXNBWSR-JTQLQIEISA-N 245.388 1.747 0 50 BDAA COc1cc([C@@H](C)NC[C@@H](C)CCO)sn1 725376943 HCCYVWKHJBRFGN-DTWKUNHWSA-N 244.360 1.821 0 50 BDAA COc1cc(N2CCOCC2)ccc1N 393736 BQTMHUUWYHEPNQ-UHFFFAOYSA-N 208.261 1.114 0 50 BDAA in-vitro O=c1oc2cc(O)ccc2c2c1CCC2 1801074 HLHZQJPJPNQANY-UHFFFAOYSA-N 202.209 1.987 0 50 BDAA biogenic,in-vitro CCO[C@H](C(=O)N1CC[C@@H](N)C1)c1ccccc1 132240091 QSDKDDAXPFYOOC-OLZOCXBDSA-N 248.326 1.324 0 50 BDAA COc1ccc(C(=O)NC2CC2)cc1N 19092892 YFKWIIUCAHLWQU-UHFFFAOYSA-N 206.245 1.170 0 50 BDAA in-vitro Cc1cc(Br)cnc1-n1cnnc1 21953402 BDDRADUUYBCZPW-UHFFFAOYSA-N 239.076 1.733 0 50 BDAA in-vitro Cc1ccccc1OCCNC[C@@H](C)O 2881292 ZOQATLGXJJMNSI-LLVKDONJSA-N 209.289 1.344 0 50 BDAA CNCc1ccc(-c2ccn(C)n2)cc1 12370178 BBOCGPKUAXCMLG-UHFFFAOYSA-N 201.273 1.807 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CCO[C@H](CC(=O)O)C1 2527110 BBSISPMRGFJLDI-MRVPVSSYSA-N 245.275 1.097 0 50 BDAA in-vitro C[C@](O)(C(=O)O)c1ccc(Cl)cc1 2547708 CUDDZZCNPJYPBF-SECBINFHSA-N 200.621 1.632 0 50 BDAA in-vitro CC1(C)[C@@H]2CC[C@]13CS(=O)(=O)[N@]1O[C@]13C2 1857524163 GBBJBUGPGFNISJ-PXIYARARSA-N 229.301 1.100 0 50 BDAA c1cnc(N2CCN(Cc3ccoc3)CC2)nc1 55544034 KMULPPJSKHNXOS-UHFFFAOYSA-N 244.298 1.392 0 50 BDAA N[C@H](C(=O)NC[C@@H]1C[C@H]2C=C[C@H]1CC2)C1CCC1 333803270 ICXQUNXPSVOKQL-IMIFBBOLSA-N 248.370 1.832 0 50 BDAA Cc1ccc[n+](Oc2ncccc2N)c1 335036 VOMPUPFJBOQNHS-UHFFFAOYSA-N 202.237 1.102 0 50 BDAA Cn1cnc2c(CN3CCOCC3)cccc21 2325799343 PMGRUHQCZPTDLY-UHFFFAOYSA-N 231.299 1.406 0 50 BDAA CCC(=O)N1C(=O)OC[C@H]1Cc1ccccc1 403114 WHOBYFHKONUTMW-LLVKDONJSA-N 233.267 1.987 0 50 BDAA in-vitro CCC(=O)NC(=S)Nc1ccc(Cl)cn1 456210 LNZBSFKYNLWHSQ-UHFFFAOYSA-N 243.719 1.958 0 50 BDAA COc1ccccc1OC[C@H]1CNC(=O)O1 2041300 ZMNSRFNUONFLSP-MRVPVSSYSA-N 223.228 1.182 0 50 BDAA in-man Cc1ccc(Cl)c(OCCNCCO)c1 2933074 SXJZVNJCCKGRTK-UHFFFAOYSA-N 229.707 1.609 0 50 BDAA CC[C@H](C)c1ccc(S(=O)(=O)NN)cc1 6121169 UDBATFUGGFUTDH-QMMMGPOBSA-N 228.317 1.352 0 50 BDAA CCNS(=O)(=O)c1cc(OC)ccc1Cl 171834588 ZWRVSTONZWABOV-UHFFFAOYSA-N 249.719 1.647 0 50 BDAA CN1CCC(NCCN2CCCCC2)CC1 22455562 ANZSFPFKKQXSPA-UHFFFAOYSA-N 225.380 1.156 0 50 BDAA CCn1cc(N)c(C(=O)Nc2ccccc2)n1 2536959 RUIVEJRVCKOYLP-UHFFFAOYSA-N 230.271 1.738 0 50 BDAA C[C@@H]1CCN(CC(=O)O)[C@@H]2CCCC[C@H]12 241774021 RMJCYTRHIVJWJV-GMTAPVOTSA-N 211.305 1.972 0 50 BDAA Nn1c(S)nnc1-c1ccccc1Cl 2768834 LCHRECYVKFDKAP-UHFFFAOYSA-N 226.692 1.601 0 50 BDAA in-vitro C[C@H]1CN(C(=O)/C=C/c2cccnc2)C[C@H](C)N1 153765170 XRKDXMIOPYXCPV-WTIVYXKASA-N 245.326 1.304 0 50 BDAA O=C1NC[C@H](COc2cc(F)cc(F)c2)O1 259402006 CBPUHNFEKFSBAW-SECBINFHSA-N 229.182 1.452 0 50 BDAA COc1ccc(-c2ncccc2O)cn1 156687142 RQZIOGBOWDRWMT-UHFFFAOYSA-N 202.213 1.858 0 50 BDAA NC[C@H]1CCCCN1C(=O)/C=C/c1cccnc1 237955739 ZHSITTGUFHMRJA-KTRBRXNASA-N 245.326 1.435 0 50 BDAA CC1(F)CC(NC(=O)[C@@H]2CCCS2)C1 334846068 LKPHGXHUQFQXPV-ZCUBBSJVSA-N 217.309 1.889 0 50 BDAA C[C@H]1CCCN(C(=O)[C@H]2C[C@H]2C)[C@@H]1CN 242263387 XYOHEPPCIUBUHN-ZRUFSTJUSA-N 210.321 1.228 0 50 BDAA CCn1cc(Cl)c(C(=O)CC(=O)OC)n1 48623154 AMJLQPANUOPTCH-UHFFFAOYSA-N 230.651 1.302 0 50 BDAA c1cc2c(s1)CCOC21CCNCC1 198476906 KARGZLCFESUWBW-UHFFFAOYSA-N 209.314 1.900 0 50 BDAA Ic1ccnc2[nH]ncc12 80441602 PEHWWSPOLYSDBW-UHFFFAOYSA-N 245.023 1.563 0 50 BDAA CN([C@@H]1CCCC[C@@H]1O)[C@@H]1CCCC[C@H]1O 45027504 DCOWSAJHGYDKOR-LPWJVIDDSA-N 227.348 1.525 0 50 BDAA CCCn1c[n+](Cc2ccc(F)cc2)cn1 252494269 NQFUJBGLKJOQJY-UHFFFAOYSA-N 220.271 1.768 0 50 BDAA CC(C)[C@@H](CN)ONC(=O)OC(C)(C)C 258697126 ZABJAWMMYFUHPE-MRVPVSSYSA-N 218.297 1.426 0 50 BDAA Cc1nc(CN2CCC[C@H](O)CC2)n(C)c1C 584899564 XGJOHINWLWPSSY-LBPRGKRZSA-N 237.347 1.384 0 50 BDAA C=CC(=O)N(C)[C@@H]1CCN(CC)[C@H](C)C1 952888343 VXAIHIPQUQLGFM-GHMZBOCLSA-N 210.321 1.504 0 50 BDAA CC(C)OC(=O)c1ccc(Cl)nn1 71787960 NRINMSGZBCRNMZ-UHFFFAOYSA-N 200.625 1.695 0 50 BDAA in-vitro CCOC(=O)c1nc(NC(=O)[C@@H](C)CC)c[nH]1 170614484 LCVNGTPTFJYHHA-ZETCQYMHSA-N 239.275 1.571 0 50 BDAA CC(=O)NCCCN[C@H]1CC(C)(C)C[C@@H]1C 193121617 IINRZBZLMMKGAA-JQWIXIFHSA-N 226.364 1.927 0 50 BDAA CC(C)c1ccoc1C(=O)N(C)CCC(=O)O 649359554 NEZMUSZYOXHCOH-UHFFFAOYSA-N 239.271 1.950 0 50 BDAA Cc1ccc(-c2nc(N)nc(N)n2)cc1 1558117 DECZZKFYYMMMCQ-UHFFFAOYSA-N 201.233 1.011 0 50 BDAA in-vitro Fc1cnc(Cl)nc1N1CCOCC1 3121570 WSPHSTZJODFDMB-UHFFFAOYSA-N 217.631 1.106 0 50 BDAA in-vitro CCOC(=O)c1[nH]c(C(=O)O)c(CC)c1C 3122527 MKNHWTOENPMOPQ-UHFFFAOYSA-N 225.244 1.760 0 50 BDAA in-vitro C[C@H]1CCN(C(=O)c2cc3n(n2)CCCC3)C1 334666381 KXCGVRQVBWWESA-JTQLQIEISA-N 233.315 1.701 0 50 BDAA O=C(N[C@H]1CCCC[C@@H]1O)C1(CF)CCC1 335501000 CYXSFHOURQIUGO-UWVGGRQHSA-N 229.295 1.546 0 50 BDAA CCOC(=O)[C@@H]1CCC(=O)[C@H](C(C)=O)C1 156801653 ZXZJORMCJNXQAB-BDAKNGLRSA-N 212.245 1.124 0 50 BDAA in-vitro C[C@]12C[C@H]1CN(C(=O)c1cn3ccsc3n1)C2 1772805797 SHPKSVUQTMDFJG-QPUJVOFHSA-N 247.323 1.878 0 50 BDAA CCOc1ccc(CNc2ncn[nH]2)cc1OC 5019170 AWBMMVGRTXCISY-UHFFFAOYSA-N 248.286 1.824 0 50 BDAA COc1cccc(CC(=O)NC2CC2)c1 12902468 QTYHPLWTBOPIDQ-UHFFFAOYSA-N 205.257 1.516 0 50 BDAA COC(=O)[C@@](C)(N)Cc1ccc(O)c(C)c1 19864921 IJHKPBBVCNYJME-LBPRGKRZSA-N 223.272 1.134 0 50 BDAA C[C@@H](O)c1nc2cc(C(=O)O)ccc2[nH]1 6283189 DJTZCUDCEWMZBL-RXMQYKEDSA-N 206.201 1.314 0 50 BDAA in-vitro C1CCN(Cc2n[nH]c3c2COCC3)C1 929212571 XGNJMASMPLQIQQ-UHFFFAOYSA-N 207.277 1.078 0 50 BDAA O=C(O)[C@H]1CCCCN1C(=O)[C@@H]1C[C@@H]1C1CC1 128594386 KLWLTLSVYMVIRW-GMTAPVOTSA-N 237.299 1.498 0 50 BDAA Cc1nc2sc3c(c2c(=O)n1N)CCCC3 61857 CZRSWELKXRQSMW-UHFFFAOYSA-N 235.312 1.359 0 50 BDAA CCCNC[C@@H](O)CNc1ccc(C)cc1 3636239 LRKHSSWFQRVLEO-CYBMUJFWSA-N 222.332 1.767 0 50 BDAA N=C(N)N1CCC(Cc2ccccc2)CC1 4287797 BYAUYVJQTAFGKV-UHFFFAOYSA-N 217.316 1.835 0 50 BDAA Cc1cc(=O)[nH]c(=O)n1-c1ccc(Cl)cc1 6702950 SEKCBDGZPRMHAO-UHFFFAOYSA-N 236.658 1.488 0 50 BDAA CC(=O)[C@H](C(=O)Nc1ccccc1)[C@H](C)N(C)C 6929686 DIQROJVJEOVKAC-GXFFZTMASA-N 248.326 1.780 0 50 BDAA CN1CCC(N[C@@H]2[C@H]3CCO[C@H]3C2(C)C)CC1 251174702 PRBOWUVBAUMWGV-JHJVBQTASA-N 238.375 1.484 0 50 BDAA COC(=O)[C@](C)(N)Cc1c[nH]c2ccccc12 65747664 RCUNGDZWHFRBBP-CYBMUJFWSA-N 232.283 1.601 0 50 BDAA in-vitro CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1CN 506 GJJFMKBJSRMPLA-DZGCQCFKSA-N 246.354 1.771 0 50 BDAA biogenic,fda CCc1nc2sc(C(N)=O)c(N)c2cc1C 1295866 OMCVFWKKORHZMW-UHFFFAOYSA-N 235.312 1.848 0 50 BDAA COC(=O)[C@H]1C=C[C@H](NC(=O)OC(C)(C)C)C1 34558753 HKLDTKMTZPXEAZ-IUCAKERBSA-N 241.287 1.629 0 50 BDAA CC(C)c1noc([C@@H](C)NC(=O)c2cn[nH]c2)n1 215992996 APJNVTUPPMWRTH-SSDOTTSWSA-N 249.274 1.407 0 50 BDAA Cc1c(NC(=O)C[C@H]2CCCOC2)cnn1C 193509415 KANBFNZBOYCNGD-SNVBAGLBSA-N 237.303 1.484 0 50 BDAA O=C(Cc1ccncc1Cl)N1CC[C@@H](F)C1 615746815 GDAIYZXOZXJGIN-SECBINFHSA-N 242.681 1.848 0 50 BDAA COC(=O)c1cc(N)ncc1C(F)(F)F 238369892 ACQCGUHCFGSUOA-UHFFFAOYSA-N 220.150 1.469 0 50 BDAA COC(=O)CC1(F)CN(C(=O)OC(C)(C)C)C1 260592684 XZBWUBOMJUHKDN-UHFFFAOYSA-N 247.266 1.509 0 50 BDAA C[C@H](NC(=O)c1cc(N)n[nH]1)C1=CCCCC1 820723351 FGEHHUZWIUJWJV-QMMMGPOBSA-N 234.303 1.611 0 50 BDAA CCOC(=O)Cc1ccn(CC(F)(F)F)n1 901383298 QCIMQANTUDEDAH-UHFFFAOYSA-N 236.193 1.551 0 50 BDAA CC[C@@H](OC)C(=O)N(C)Cc1cscn1 65744687 NCUOGFLUJDKKKI-SECBINFHSA-N 228.317 1.527 0 50 BDAA Cc1cc2c[nH]nc2cc1[C@@H]1NC[C@H](N)C[C@H]1C 757209071 FOMAYWCETVDHGL-GLXFQSAKSA-N 244.342 1.869 0 50 BDAA CC1(C)C[C@H](N[C@H]2CCOC2=O)C(C)(C)O1 132655274 SLXGPPKKGGQYJF-IUCAKERBSA-N 227.304 1.238 0 50 BDAA C=CC(=O)NCc1ccn(CC(F)(F)F)n1 1776007358 ZCBLDNCEJDJTJE-UHFFFAOYSA-N 233.193 1.248 0 50 BDAA C[C@@H]1CCN1C(=O)c1ccccc1-c1nn[nH]n1 1186992868 VOTAYPKNARSTLV-MRVPVSSYSA-N 243.270 1.101 0 50 BDAA CN(C)CCC(=O)c1cnnn1-c1ccccc1 168234247 PQIWCUYNXBEJLJ-UHFFFAOYSA-N 244.298 1.402 0 50 BDAA O=Cc1cn2ccc(Br)cc2n1 85224704 VJRBGUGBMHSWEB-UHFFFAOYSA-N 225.045 1.909 0 50 BDAA in-vitro CCCC(=O)N[C@H](C)[C@@H](C)NC(=O)CCC 408514535 KMNQTDRYHZPVBW-NXEZZACHSA-N 228.336 1.596 0 50 BDAA CC(=O)[C@@H]1COCCN1C(=O)OC(C)(C)C 201907468 DLUVGYXVQLATAK-VIFPVBQESA-N 229.276 1.211 0 50 BDAA in-vitro CCN1C[C@@H](CNC)Oc2ccccc21 3888919 SRHOYMFCVAJPNQ-SNVBAGLBSA-N 206.289 1.493 0 50 BDAA in-vitro CCOC(=O)c1c[nH]c(=S)nc1O 16971237 FQFSHLBWRUOCPX-UHFFFAOYSA-N 200.219 1.021 0 50 BDAA in-vitro O=Cc1cccc(CN2CCOCC2)c1 20029295 KMYNYFKOOXFQGB-UHFFFAOYSA-N 205.257 1.331 0 50 BDAA in-vitro CSCCN(C)C(=O)[C@@H](N)c1ccccc1 163482932 PRGYACWGTACGAC-NSHDSACASA-N 238.356 1.508 0 50 BDAA Cc1cnc(CNC(=O)CCc2cccnc2)[nH]1 215946690 HBSNCQBSPOIUMK-UHFFFAOYSA-N 244.298 1.362 0 50 BDAA CSc1nc2[nH]c(=O)cc(O)c2s1 5800234 RUOALCWXNCAECA-UHFFFAOYSA-N 214.271 1.412 0 50 BDAA c1cc(CN2CCc3nncn3CC2)cs1 14882655 CEQKMGMBSQDZGQ-UHFFFAOYSA-N 234.328 1.398 0 50 BDAA Cc1noc(C)c1C(=O)N[C@H]1CCSC1 19147583 FDEZEUYDZCDPLT-QMMMGPOBSA-N 226.301 1.527 0 50 BDAA COc1ccc(CN2CCN(C)CC2)cc1C 19537000 ZLKDVXJGQGZMSC-UHFFFAOYSA-N 234.343 1.751 0 50 BDAA CC(=O)N1C[C@@H](N2CCCC2)C[C@H]1C(C)C 1647871581 GOPCJRNTMIHAQG-STQMWFEESA-N 224.348 1.728 0 50 BDAA NCCCNC12CC3CC(CC(C3)C1)C2 2469584 PEISMEIIGOUEOP-UHFFFAOYSA-N 208.349 1.894 0 50 BDAA CSCCCCNC(=O)[C@H]1CCC[C@@H]1N 158408643 WGDKAKVWPOYGSF-UWVGGRQHSA-N 230.377 1.373 0 50 BDAA CN(C)c1cccc(CNC(=O)C2(F)CC2)n1 843839293 MNJXNEXPZSNTRZ-UHFFFAOYSA-N 237.278 1.266 0 50 BDAA O=C(c1ccc(O)cc1)N1CC[C@@H]2COCC[C@@H]21 1875271566 RGZXESUERPOQPG-YPMHNXCESA-N 247.294 1.643 0 50 BDAA O=C(Cc1cccnc1)N1CCC[C@@H]1C1(O)CC1 1772819798 UCCMNTNMAZQPQV-GFCCVEGCSA-N 246.310 1.140 0 50 BDAA C[C@@H]1CN(CCCCCF)CC[C@@H]1O 225809439 LJYVTSWTJAEFRH-MNOVXSKESA-N 203.301 1.829 0 50 BDAA CNc1ccc(-c2ccc(OC)nc2OC)nn1 426505655 FYNBDBAGFQJPCJ-UHFFFAOYSA-N 246.270 1.598 0 50 BDAA COc1ccc([C@H]2N[C@@H](C(=O)O)CS2)cc1 138410 ZQRSXNJVEHLFCE-ZJUUUORDSA-N 239.296 1.483 0 50 BDAA COC[C@@H](C)NC(=O)Nc1ccccc1 388971 OEZXDVHORFGUPV-SECBINFHSA-N 208.261 1.843 0 50 BDAA O=C(O)C1CC2C(C1)C1CC(C(=O)O)CC21 400264 YPVLXAFYVLIXFS-UHFFFAOYSA-N 224.256 1.454 0 50 BDAA C[C@H]1CCc2cc(F)ccc2N1S(C)(=O)=O 473254 KHILBRDQBPRGJI-QMMMGPOBSA-N 243.303 1.926 0 50 BDAA CCOC(=O)CP(=O)(OCC)OCC 1592066 GGUBFICZYGKNTD-UHFFFAOYSA-N 224.193 1.816 0 50 BDAA in-vitro O=C(O)[C@H](O)c1c(F)c(F)c(F)c(F)c1F 2025530 GGQAKKRNFCXRFB-SSDOTTSWSA-N 242.099 1.500 0 50 BDAA Cc1nn([C@@H](C)C(=O)O)c(C)c1Cl 2731905 ZFBIVBZRAMXENI-LURJTMIESA-N 202.641 1.799 0 50 BDAA COC[C@H](C)NC(=O)c1cccc(C)c1 2856563 PIXGVNZGDJXVBH-JTQLQIEISA-N 207.273 1.760 0 50 BDAA c1ccc2c(c1)CC(NCCc1c[nH]cn1)C2 3683626 QWAHDSYZBXRJDY-UHFFFAOYSA-N 227.311 1.709 0 50 BDAA O=C(NC1CC(C(=O)O)C1)OCc1ccccc1 3880947 OBTCPLYMKZBZTO-UHFFFAOYSA-N 249.266 1.776 0 50 BDAA O=C(Cn1c(=O)oc2ccccc21)N1CCCC1 4842306 DUWZTEDZUGRICF-UHFFFAOYSA-N 246.266 1.217 0 50 BDAA CCc1nc2nc3c(cn2n1)C(=O)C[C@H](C)C3 8731912 AOEFVIQYSZMGDO-SSDOTTSWSA-N 230.271 1.452 0 50 BDAA COc1cc(Cl)c(C(=O)O)cc1N 117105402 APHXRJLAVHRJON-UHFFFAOYSA-N 201.609 1.629 0 50 BDAA CCOc1ccc(CNCCO)cc1Cl 10473821 FCTDHBDZOPQFDQ-UHFFFAOYSA-N 229.707 1.821 0 50 BDAA O=C(Cc1ccoc1)N[C@@H]1C[C@H]2OCCC[C@@H]12 251586393 FILNJKPGBFEAQP-QJPTWQEYSA-N 235.283 1.506 0 50 BDAA C[C@@H](NC(CO)CO)c1ccc2c(c1)CCCC2 65454268 UHHMFEHNOVKPEX-LLVKDONJSA-N 249.354 1.569 0 50 BDAA CCC1(CC)C(=O)NC(=O)N=C1SC 190971 DMFVKPUUKDJRLS-UHFFFAOYSA-N 214.290 1.804 0 50 BDAA biogenic CC(C)(C)OC(=O)N1CC[C@@H]([C@@H](F)C(=O)O)C1 258147862 ZTDXVQFLZHPSJK-HTQZYQBOSA-N 247.266 1.666 0 50 BDAA CCOC(=O)/C(=C\N(C)C)c1ccccn1 12858868 CFQAJMAPWQSTJP-KTKRTIGZSA-N 220.272 1.547 0 50 BDAA COc1nccc(Br)c1OC 34146133 ANXFZVZPRQFCHO-UHFFFAOYSA-N 218.050 1.861 0 50 BDAA CC(C)Cn1c(C(=O)O)nc2cccnc21 215685174 IZTDESYQVSCJKA-UHFFFAOYSA-N 219.244 1.786 0 50 BDAA O=C(O)[C@H]1CCC(=O)[C@@H]1c1ccccc1 71773807 XMXFTFOHICRWNP-GXSJLCMTSA-N 204.225 1.834 0 50 BDAA O=C(c1ccccc1)N1CCO[C@H](CF)C1 335212811 GCJVETCFFUPAQF-LLVKDONJSA-N 223.247 1.497 0 50 BDAA CC(C)NC(=O)N[C@@H]1[C@H]2[C@H]3CC[C@@H](C3)[C@H]21 246133298 ZRZVUIWPGGJCRQ-LADJIXMOSA-N 208.305 1.739 0 50 BDAA COCc1nc(-c2cccc3c2OCC3)n[nH]1 426497179 IRWWBVRMUBIUPC-UHFFFAOYSA-N 231.255 1.553 0 50 BDAA Fc1cnccc1NCC1CCNCC1 238586931 PMUPCYYZMAOMIN-UHFFFAOYSA-N 209.268 1.632 0 50 BDAA CCC(C)(C)NCCCCNC(=O)OC 96027383 XRVLNXWUJGTIMG-UHFFFAOYSA-N 216.325 1.901 0 50 BDAA C#Cc1ccc(N2CCC(O)CC2)cc1 146788735 FZDYPDHAQBBYLW-UHFFFAOYSA-N 201.269 1.629 0 50 BDAA Cc1c[nH]c(CN(C)C[C@H]2CCCN(C)C2)n1 97694604 FMCCOKCNGBHMHQ-LBPRGKRZSA-N 236.363 1.492 0 50 BDAA C[C@H]1[C@H](C)CN1C(=O)c1n[nH]c2c1CCC2 294373544 XOYFXXLAUYCPCL-SFYZADRCSA-N 219.288 1.379 0 50 BDAA NC(=O)c1c(F)ccc(F)c1Br 238582545 WJNHMMBULSSOGI-UHFFFAOYSA-N 236.015 1.826 0 50 BDAA CN[C@@H]1CCN(C(=O)OC(C)(C)C)[C@H]1C 601012715 ZTMYCSZJYFOFQC-DTWKUNHWSA-N 214.309 1.604 0 50 BDAA OCC1(CNc2ncccc2F)CCOCC1 439095417 KRAMSVFATUQLTM-UHFFFAOYSA-N 240.278 1.422 0 50 BDAA CCCN(CCC)c1cc(N)c(N)cn1 669383032 TWMMTTXAOVPTHB-UHFFFAOYSA-N 208.309 1.872 0 50 BDAA C=CC(=O)Nc1ccc2ccc(=O)n(C)c2c1 863971060 DDWYFABIPFSYJR-UHFFFAOYSA-N 228.251 1.663 0 50 BDAA C=CC(=O)N1CC[C@@H](Oc2ccccc2)C1 863971320 OSNJCPNRNGCCAP-GFCCVEGCSA-N 217.268 1.852 0 50 BDAA CCc1onc(-c2ccnn2CC)c1C(=O)O 675058219 YCSJZVUZBWQVQU-UHFFFAOYSA-N 235.243 1.819 0 50 BDAA Cc1ccc(S(=O)(=O)NCC(C)C)cc1 1599078 AAJQLLWEQXLVJJ-UHFFFAOYSA-N 227.329 1.929 0 50 BDAA CCB(CC)OC(=O)[C@@H](N)CSCSC 169873161 KHTYDIWVWNKLKJ-QMMMGPOBSA-N 249.210 1.942 0 50 BDAA Cc1noc(C(=O)N2C[C@@H](N)C3(CCC3)C2)c1C 1775962273 BNEOHZKGCCPSJX-SNVBAGLBSA-N 249.314 1.245 0 50 BDAA CCOC(=O)c1sc2nc[nH]c(=O)c2c1C 18173703 ZPNFLBDMBNUQAI-UHFFFAOYSA-N 238.268 1.470 0 50 BDAA NC1(c2cncc(Br)c2)CC1 84192978 RUSNYPWBTXEEPZ-UHFFFAOYSA-N 213.078 1.792 0 50 BDAA in-vitro Cc1cc(N2C[C@@H](C)[C@@H](C)C2)n2ncnc2n1 301427994 HSZJUMIGOXYWHD-DTORHVGOSA-N 231.303 1.525 0 50 BDAA Cc1cc(C(=O)N[C@@H](C)c2csnn2)on1 1337318333 MYYHKUGIMLSQBL-LURJTMIESA-N 238.272 1.326 0 50 BDAA C[C@H]1CN(c2ccncc2F)CC[C@@H]1C(=O)O 699684417 CWNHLJKUEVOJJZ-IUCAKERBSA-N 238.262 1.768 0 50 BDAA Fc1cc(NCc2cnn3c2CCCC3)ncn1 952994139 VJPXAFMNTNBPGW-UHFFFAOYSA-N 247.277 1.761 0 50 BDAA CC(=O)c1cnc(NC[C@]2(C)CCCO2)nc1C 1704303875 KNGGFXPSJIXBKG-ZDUSSCGKSA-N 249.314 1.969 0 50 BDAA O=C(NCC(F)F)N[C@@H]1CCCSC1 334661215 KXTDXMAQRBKNFW-ZCFIWIBFSA-N 224.276 1.446 0 50 BDAA COc1cc(C)cc(CNC(=O)c2cnc[nH]2)c1 337312179 DPWIFHYYWXZMHB-UHFFFAOYSA-N 245.282 1.657 0 50 BDAA O=C1Nc2cc(Br)c(F)cc2C1=O 146149101 ZWODPNMMHAURNN-UHFFFAOYSA-N 244.019 1.723 0 50 BDAA in-vitro c1cc(-c2nnc3n2CCSCC3)ccn1 1775981551 LZQNEHTZFRCCFQ-UHFFFAOYSA-N 232.312 1.629 0 50 BDAA Nc1cc(Br)cc2[nH]ncc12 14983010 JORDVWJEXMDSBI-UHFFFAOYSA-N 212.050 1.908 0 50 BDAA CO[C@H]1C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1 19434962 COHIMMPWCAHSFN-YUMQZZPRSA-N 245.275 1.095 0 50 BDAA COc1cc(CN2CCN(C)CC2)ccc1O 19536851 BKYAUROCOILCFE-UHFFFAOYSA-N 236.315 1.148 0 50 BDAA COC(OC)c1ccnc(-c2ccncc2)n1 156710688 GXTBCZYLEZVHCB-UHFFFAOYSA-N 231.255 1.830 0 50 BDAA On1nnc2ccc(C(F)(F)F)cc21 56862 DGIBHCWBCOAPDN-UHFFFAOYSA-N 203.123 1.687 0 50 BDAA in-vitro CC(C)(C)C(=O)NCCNc1ccc(F)cn1 225821347 UFPLZVWEUJJUFI-UHFFFAOYSA-N 239.294 1.795 0 50 BDAA O=C(O)CCN1CCc2cc(F)ccc2C1 261563382 BUUXCEGYFGXKEY-UHFFFAOYSA-N 223.247 1.659 0 50 BDAA CCn1ccnc(N[C@@H]2CCCOCC2)c1=O 182993614 DNBGGSHTHGSWFM-SNVBAGLBSA-N 237.303 1.244 0 50 BDAA COc1nn(C)cc1NCc1ccncc1 336699793 NAHQJISDCQWAMK-UHFFFAOYSA-N 218.260 1.436 0 50 BDAA Cc1occc1CN(C)C[C@@H]1C[C@H]1C(=O)O 903888315 YODHRGAISITACF-WDEREUQCSA-N 223.272 1.741 0 50 BDAA Cc1ccc(F)c(CC(N)=O)c1Cl 1857783673 NQNBFQFBNPUPDC-UHFFFAOYSA-N 201.628 1.815 0 50 BDAA CON(C)C(=O)/C=C/c1cccc(F)c1F 1857798638 SYHYYDVTVODOEJ-VOTSOKGWSA-N 227.210 1.998 0 50 BDAA O=C1N[C@@H](c2ccncc2)Nc2ccccc21 65290 WHSLICPSSNGCOM-LBPRGKRZSA-N 225.251 1.936 0 50 BDAA Nc1ncnc(Nc2ccc(F)cc2F)n1 88763 PGZOEGOIYNTJCI-UHFFFAOYSA-N 223.186 1.476 0 50 BDAA in-vitro COCc1nnc(NC(=O)c2ccco2)s1 199434 LWWIVUFTRLVTBR-UHFFFAOYSA-N 239.256 1.530 0 50 BDAA O=S(=O)(c1ccccc1)c1cc[n+]([O-])cc1 383287 MBZARMGBTQLCSC-UHFFFAOYSA-N 235.264 1.153 0 50 BDAA COc1cc2ncnc(C)c2cc1OC 389290 IVRQVBUDDJNGRF-UHFFFAOYSA-N 204.229 1.955 0 50 BDAA CC1=NN(C(=O)c2ccccc2)[C@](C)(O)C1 432470 UEAYAOJPDRULLL-GFCCVEGCSA-N 218.256 1.617 0 50 BDAA CCNC(=O)[C@H](C)Oc1ccc(OC)cc1 514396 RCGAOMIBVZAVAK-VIFPVBQESA-N 223.272 1.599 0 50 BDAA O=C(CC1CCCCC1)Nn1cnnc1 859043 AOBWCUAFPHIXSM-UHFFFAOYSA-N 208.265 1.319 0 50 BDAA NC(=O)c1c(N)sc2c1CCCCC2 3684478 LULYZYNTDPUEKK-UHFFFAOYSA-N 210.302 1.698 0 50 BDAA CC[C@@H](C(=O)O)n1cnc2ccccc2c1=O 4137215 CVIZXZUKXBPCJK-JTQLQIEISA-N 232.239 1.432 0 50 BDAA CCOCCC(=O)Nc1cc(C)ccn1 4384626 GYIHASJYPCHDHI-UHFFFAOYSA-N 208.261 1.755 0 50 BDAA Oc1cnnc(Nc2ccc3c(c2)OCO3)n1 8997348 OQBSJRREEOTPEQ-UHFFFAOYSA-N 232.199 1.050 0 50 BDAA C[C@@H](CCCN)NC(=O)NC[C@H]1CC=CCC1 417302200 QQHXKMQMLGGFQB-RYUDHWBXSA-N 239.363 1.769 0 50 BDAA c1ccc(CNc2ncnc3[nH]ncc23)cc1 4317660 NNSLOBNGHHXORI-UHFFFAOYSA-N 225.255 1.965 0 50 BDAA biogenic CCCCNC(=O)N[C@@H](C)C1=CCN(C)CC1 357763340 RBKGPSXOQYSEMV-NSHDSACASA-N 239.363 1.736 0 50 BDAA CC(C)[C@@H](O)CC(=O)Nc1ccc(O)cc1F 124611573 UFILWYAXIVVUKJ-NSHDSACASA-N 241.262 1.877 0 50 BDAA CC[C@H](Cn1ccnc1)NC(=O)c1cc(C)no1 71760213 GOSUUSSVVWWWKC-SNVBAGLBSA-N 248.286 1.388 0 50 BDAA COc1ccc(COCCCCO)cc1 72266148 QJBRTONGVUXECN-UHFFFAOYSA-N 210.273 1.984 0 50 BDAA Cc1cnc(NC(=O)CC2CCOCC2)o1 333353391 SBNOJHDXRNDVLI-UHFFFAOYSA-N 224.260 1.738 0 50 BDAA C[C@@H](F)CCN1CCOC[C@]12CCOC2 335794423 RCXOWWNNPJEQQN-GHMZBOCLSA-N 217.284 1.226 0 50 BDAA O=C1CC[C@@]2(CCCO2)[C@@]12CCCCO2 43763601 VLUORJRHCYUSDW-NWDGAFQWSA-N 210.273 1.838 0 50 BDAA COc1cccc(OC)c1-c1nc(OC)n(C)n1 426595127 YWOSQJKJVRCZNM-UHFFFAOYSA-N 249.270 1.508 0 50 BDAA Cc1cc(C(=O)NC(C)(C)CC(=O)O)ccn1 235747609 NDRDFNYALXWQDA-UHFFFAOYSA-N 236.271 1.373 0 50 BDAA Cc1cc2cc(C(=O)N3C[C@H](O)CO3)ccc2o1 92046900 LZFXKBBGXRAGCL-NSHDSACASA-N 247.250 1.490 0 50 BDAA COc1ccc(F)cc1-c1cncc(C(N)=O)n1 97681844 WDNQJTGXYFZGHM-UHFFFAOYSA-N 247.229 1.390 0 50 BDAA O=c1cnc(Br)cn1CC1CCC1 255187976 IAXPHGDJFCXELS-UHFFFAOYSA-N 243.104 1.806 0 50 BDAA CCn1nccc1-c1cnc(CO)c(F)c1 630052316 VLFZXARQELPRFC-UHFFFAOYSA-N 221.235 1.596 0 50 BDAA C[C@@H]1NCCC[C@H]1NC(=O)c1cccc(CO)c1 585136568 KZLQSDZAYNIHGK-GXFFZTMASA-N 248.326 1.049 0 50 BDAA NC1CCN(c2nc(Cl)nc(Cl)n2)CC1 665887196 YOJCYOZKPUBLNH-UHFFFAOYSA-N 248.117 1.106 0 50 BDAA CCC[C@H]1CN(c2cc(CC)ncn2)CCN1 585139259 IBGOYRZOYDDVKL-LBPRGKRZSA-N 234.347 1.617 0 50 BDAA C=CC(=O)N1CCOc2cc(F)ccc2C1 863971286 MYUGYEVSOIEKHW-UHFFFAOYSA-N 221.231 1.733 0 50 BDAA C=CC(=O)NC[C@]1(CO)C[C@H]1c1ccc(F)cc1 1875374597 AAOBQZCQNFJCQC-JSGCOSHPSA-N 249.285 1.594 0 50 BDAA C[C@H](Oc1ccccc1)C(=O)N1CCOCC1 5515497 ZNRRHVBKCRETTH-NSHDSACASA-N 235.283 1.313 0 50 BDAA C=CC(=O)N[C@@H](CC1CCCCC1)C(=O)OC 1346091200 SRMZPGUJBDNUDF-NSHDSACASA-N 239.315 1.801 0 50 BDAA C[C@@H](c1ccccn1)N1CCC(=O)NC1=O 86785527 NHIPFUQMHUBCCG-QMMMGPOBSA-N 219.244 1.085 0 50 BDAA O=C(O)c1ccccc1CC1CCNCC1 216054785 QNYMYMTUVLXOTQ-UHFFFAOYSA-N 219.284 1.927 0 50 BDAA C=CC(=O)N1CCC[C@@H](Cc2nccn2C)C1 408525942 UOPONIRSIWXBFN-NSHDSACASA-N 233.315 1.387 0 50 BDAA COCC[C@@H](C)Nc1ncnc(N)c1Cl 192298452 OCSMEJZEGDNXAM-ZCFIWIBFSA-N 230.699 1.549 0 50 BDAA C[C@@H](C(=O)N[C@H]1C[C@H]2CN[C@@H](C2)C1)C(C)(C)C 709485345 BBSTXCALRLJKAF-BJDJZHNGSA-N 238.375 1.925 0 50 BDAA C=CC(=O)NCCCc1ncccc1C 693638795 CWMXWXJKBWPVLB-UHFFFAOYSA-N 204.273 1.625 0 50 BDAA CCCCCOCC(=O)N(C)[C@H](C)CCO 585090564 NLVPRLHMHGTBMB-LLVKDONJSA-N 231.336 1.423 0 50 BDAA COCCn1cncc1CN1CCSCC1 1506415334 WSMIPKNNUWDSBL-UHFFFAOYSA-N 241.360 1.078 0 50 BDAA CCN(C)c1cc(N2CC[C@H]2C)ncn1 1704314457 QXNQUAZZYHAXDI-SECBINFHSA-N 206.293 1.531 0 50 BDAA Cc1cc(Cl)nc(N2CCOCC2)n1 402593 RZJHEWQAORJNGN-UHFFFAOYSA-N 213.668 1.275 0 50 BDAA in-vitro C=CC(=O)NCc1cc(C2CC2)nn1C 1120463456 YVSBPLDWIUFVHA-UHFFFAOYSA-N 205.261 1.100 0 50 BDAA C[C@H]1C[C@H](C(=O)O)CN(C(=O)OC(C)(C)C)C1 114494296 BPUPMHVBVYPFDZ-IUCAKERBSA-N 243.303 1.964 0 50 BDAA in-vitro Cc1cc(N)ccc1N1CCN(C)CC1 7986283 VVMXAXVHQDIGRF-UHFFFAOYSA-N 205.305 1.329 0 50 BDAA in-vitro Cc1noc(C2CC2)c1NC(=O)NC[C@H](C)O 331788706 RQEXIJBHIMUIQU-LURJTMIESA-N 239.275 1.363 0 50 BDAA C[C@H]1CCC[C@H](OCC(=O)N[C@@H](C)C(=O)O)C1 237596866 VQEPAFVKPQSPLT-GUBZILKMSA-N 243.303 1.171 0 50 BDAA C[C@@H](CC(N)=S)n1cc(Cl)cn1 12394418 ZCQITIVMYGCFHZ-YFKPBYRVSA-N 203.698 1.774 0 50 BDAA in-vitro O=C(O)CC[P@@](=O)(O)c1ccccc1 35635599 MORLYCDUFHDZKO-UHFFFAOYSA-N 214.157 1.057 0 50 BDAA in-vitro COc1cc(CO)cc(Br)c1OC 2530755 XAEVAYJQNWVYDX-UHFFFAOYSA-N 247.088 1.959 0 50 BDAA in-vitro COC(=O)c1scnc1Br 215932747 JDWFDQBKAUUTNB-UHFFFAOYSA-N 222.063 1.692 0 50 BDAA COc1c(C=O)cccc1-n1cccn1 1857778186 LXPJFZUEZKPAFI-UHFFFAOYSA-N 202.213 1.693 0 50 BDAA C[C@H](C(N)=O)N1CCOC2(CCCCCC2)C1 119581073 YSWQUNPAPVWUIR-LLVKDONJSA-N 240.347 1.285 0 50 BDAA CC[C@@H](CC(=O)O)NC(=O)c1cc(C)co1 257697520 PETLNCMNMYQQDB-QMMMGPOBSA-N 225.244 1.571 0 50 BDAA O=C(N[C@H](O)C(=O)c1ccccc1)c1ccco1 238349 MPSUPKUMPBDGQN-CYBMUJFWSA-N 245.234 1.211 0 50 BDAA CCN1CCc2c(sc(N)c2C(=O)OC)C1 265910 QDZJROJNKFKBEP-UHFFFAOYSA-N 240.328 1.495 0 50 BDAA CC(=O)Nc1nonc1-c1ccccc1 296940 SKXMBHAZGWCGGR-UHFFFAOYSA-N 203.201 1.695 0 50 BDAA CC(=O)N1[C@H](O)C[C@@H](C)N1c1ccccc1 313432 FMWONULLLVRUJH-BXKDBHETSA-N 220.272 1.367 0 50 BDAA Cc1cc(C(=O)NC2=NCCS2)cs1 1053761 MESYCVOFSOUXRI-UHFFFAOYSA-N 226.326 1.889 0 50 BDAA Cc1cc(OC(=O)N(C)C)n(C(C)C)n1 1599147 RNNBHZYEKNHLKT-UHFFFAOYSA-N 211.265 1.833 0 50 BDAA CCOC(=O)c1ccccc1S(=O)(=O)O 2165003 LOLNBPIBSIYZQM-UHFFFAOYSA-N 230.241 1.110 0 50 BDAA C[C@@H]1CC[C@H](NCCCN2CCOCC2)C1 3681050 DYCKPDCCXCHIEY-OLZOCXBDSA-N 226.364 1.487 0 50 BDAA Cc1c(C(N)=O)oc2c1[C@@H](O)CC(C)(C)C2 4084518 HZKVXNACNYLIFG-ZETCQYMHSA-N 223.272 1.693 0 50 BDAA Cn1c(SCC(=O)O)nnc1-c1ccccc1 4294295 XFLPLILYLZYALY-UHFFFAOYSA-N 249.295 1.659 0 50 BDAA Cc1n[nH]c(C)c1Cc1c(C(=O)O)noc1C 4944074 CCSWELOITWWLFL-UHFFFAOYSA-N 235.243 1.612 0 50 BDAA CC[C@H](CO)NCc1ccc(OC)cc1OC 6703559 BSVRULRQUWFQLQ-LLVKDONJSA-N 239.315 1.564 0 50 BDAA CC[C@@H]1c2cccn2CCN1C(=O)c1cc[nH]n1 151284175 HTAKUSOWGDWKNK-LLVKDONJSA-N 244.298 1.818 0 50 BDAA Cc1n[nH]c(Cc2ccc(-n3cnnc3)cc2)n1 65384714 MCSXOYHAVNBFIK-UHFFFAOYSA-N 240.270 1.285 0 50 BDAA Cc1cccc2ncn([C@H](CO)C(C)C)c(=O)c12 32580903 RCDNNMKGYKWUCS-GFCCVEGCSA-N 246.310 1.894 0 50 BDAA Cc1c(Cl)c(C(=O)n2cccn2)nn1C 2760878 KWVJTRCEGDAGQF-UHFFFAOYSA-N 224.651 1.267 0 50 BDAA c1ccc(-c2nnc3n2CCNCC3)cc1 212523943 OARVITLKNNCRER-UHFFFAOYSA-N 214.272 1.091 0 50 BDAA CCOC(=O)CN1C[C@@H](c2ccccc2)CC1=O 39252144 GLCIFTVZMWHJBE-LBPRGKRZSA-N 247.294 1.566 0 50 BDAA Cc1nc[nH]c1CC(=O)N[C@H]1C[C@@H]2C[C@@H]2C1 333399495 FLPNPFJRLFDXKL-ILWJIGKKSA-N 219.288 1.175 0 50 BDAA COC(=O)Cc1cc(C(C)=O)ccc1OC 72564161 HJAIRGUURAYSDR-UHFFFAOYSA-N 222.240 1.613 0 50 BDAA Cc1cnn(CC(=O)N[C@@H]2CC[C@@H](F)C2)c1 335982760 BSVILALCHYNRPZ-NXEZZACHSA-N 225.267 1.198 0 50 BDAA CC1(C)C(NC(=O)[C@H]2C[C@@]23CCNC3)C1(C)C 336314742 IEMRFYRULFZVGW-YMTOWFKASA-N 236.359 1.537 0 50 BDAA CCOC(=O)c1cnc(C(F)(F)F)cc1O 71864386 JVONRNVUWMRJOK-UHFFFAOYSA-N 235.161 1.983 0 50 BDAA in-vitro O=S(=O)(C[C@H]1CCCCO1)c1nccs1 177525154 OKWDIQCRWJFFPY-MRVPVSSYSA-N 247.341 1.486 0 50 BDAA c1ccc(CN2CCn3cncc3C2)cc1 40443077 LPAGGGGZFFUSJX-UHFFFAOYSA-N 213.284 1.899 0 50 BDAA Cc1[nH]c(=O)c(Br)cc1C(=O)O 198457712 SHLGKKPQUWEIDI-UHFFFAOYSA-N 232.033 1.144 0 50 BDAA Nn1c(Cc2cc(F)cc(F)c2)n[nH]c1=S 40457228 HIHCUKAGLGYTCH-UHFFFAOYSA-N 242.254 1.523 0 50 BDAA CC(C)(C)OC(=O)NCC1(CCO)CC1 133037026 POFWYIATPFTSOR-UHFFFAOYSA-N 215.293 1.674 0 50 BDAA CNc1ncnc(Cl)c1Br 230530617 MPTOKOBUEJUSIS-UHFFFAOYSA-N 222.473 1.934 0 50 BDAA CC(C)[C@H](C)CNC(=O)N1CC[C@H]([C@@H](C)O)C1 181813804 YIMVIUQOPVJIET-UTUOFQBUSA-N 242.363 1.691 0 50 BDAA O=C(O)Cc1ccc(OC(F)(F)F)cn1 238692614 NXUMHSFDNABSKC-UHFFFAOYSA-N 221.134 1.607 0 50 BDAA Cc1cc(F)cc(-c2nc(C(=O)N(C)C)n[nH]2)c1 426668200 CDZGCYIDBYLLDU-UHFFFAOYSA-N 248.261 1.621 0 50 BDAA CCc1ncc(CN(C)Cc2cnccn2)cn1 97402438 NMSUZUHFZUJHCB-UHFFFAOYSA-N 243.314 1.461 0 50 BDAA O=c1c2cccc(F)c2ncn1[C@@H]1CCCNC1 258134576 JFCYBJQUXUYDCZ-SECBINFHSA-N 247.273 1.460 0 50 BDAA CSc1ccccc1N1C(=O)C=CC1=O 97826 ORMUSUFZYXWOKE-UHFFFAOYSA-N 219.265 1.838 0 50 BDAA Cc1noc([C@H]2CCN(C(=O)c3ccoc3)C2)n1 299798886 SZZZWONURRAXGM-VIFPVBQESA-N 247.254 1.601 0 50 BDAA CC[C@@H](COC)NC(=O)NCC1CSC1 585137069 GIWLWVMXXSTCBG-VIFPVBQESA-N 232.349 1.074 0 50 BDAA NC(=O)CCc1nc(CCc2ccccc2)no1 952877066 LJSGFQMNAVOBIU-UHFFFAOYSA-N 245.282 1.273 0 50 BDAA COc1ccc(-c2ccnc(N)n2)cc1OC 43861805 RFGVLEVDUSPLOX-UHFFFAOYSA-N 231.255 1.743 0 50 BDAA in-vitro C=CC(=O)N[C@H]1CCC(F)(F)C[C@H]1F 1775997658 OGMKXJDGNPONSG-RQJHMYQMSA-N 207.195 1.815 0 50 BDAA C=CC(=O)N1C[C@H]2CCO[C@H]2CC(C)(C)C1 1776006544 XKDCQRXIBHNOFD-MNOVXSKESA-N 223.316 1.836 0 50 BDAA C=CC(=O)N1CCCc2ccnc(N(C)C)c21 1776005068 ZQYJCJQCSTXCOF-UHFFFAOYSA-N 231.299 1.613 0 50 BDAA C[C@H](O)CN1CCN(CC2CCCC2)C[C@H]1C 247186128 NXHMGKAEFFOXRS-OLZOCXBDSA-N 240.391 1.564 0 50 BDAA COC(=O)c1ccc(NC=O)c(N(C)C)c1 74937710 RDJBWNFNJZBHQJ-UHFFFAOYSA-N 222.244 1.108 0 50 BDAA in-vitro O=C(OCc1ccccc1)N1CC(CO)C1 39952166 BUUQZVRTLWYKDL-UHFFFAOYSA-N 221.256 1.247 0 50 BDAA in-vitro CCc1nccn1CCO[C@H]1CCCCO1 187697084 YRIQIMRXDIPCQA-LBPRGKRZSA-N 224.304 1.989 0 50 BDAA CCO[C@H](CC)C(=O)Nc1ccns1 1353536130 FIBNTKBHBIPUQX-SSDOTTSWSA-N 214.290 1.897 0 50 BDAA C=CC(=O)Nc1ccc2nc(C)nn2c1 820437511 PHNRPGNJXUIRHC-UHFFFAOYSA-N 202.217 1.162 0 50 BDAA COc1ccc(NC(=O)c2ccnn2C)cc1 6725680 JPQJTIAERKTLQT-UHFFFAOYSA-N 231.255 1.681 0 50 BDAA C[C@H](NC(=O)CO[C@H]1CCCC[C@@H]1C)C(=O)O 237547296 ZEFLAYZRCCYHTE-GUBZILKMSA-N 243.303 1.171 0 50 BDAA CNCc1nnc2n1C[C@@H](Cc1ccccc1)C2 1800413390 FLCRTZHNWYLRKE-LBPRGKRZSA-N 242.326 1.413 0 50 BDAA CC(C)n1cnc2cc(N)ccc2c1=O 670419590 AINLGKUFESWQPT-UHFFFAOYSA-N 203.245 1.560 0 50 BDAA CCCCOc1ccc([C@H](N)CO)cc1 12404650 QXTSIVSFEQJPOE-GFCCVEGCSA-N 209.289 1.858 0 50 BDAA C[C@@H](O)[C@H]1CN(Cc2ccccc2)CCO1 165049453 RDPBSGJIEIFTMG-DGCLKSJQSA-N 221.300 1.268 0 50 BDAA O=c1c2[nH]ccc2ncn1[C@H]1CCCC[C@@H]1O 1857741439 SPIBOAHMVVIEQQ-UWVGGRQHSA-N 233.271 1.201 0 50 BDAA O=C(O)c1ccc(CSc2nnc[nH]2)o1 11851230 GNWPFJRHXNYZJV-UHFFFAOYSA-N 225.229 1.388 0 50 BDAA in-vitro Cc1nc(C)c(C(=O)Nc2cnccn2)o1 346606122 LPUVZPVIRGXTHY-UHFFFAOYSA-N 218.216 1.334 0 50 BDAA Cc1csc(N2CCC(C(=O)O)CC2)n1 20439837 OCCNNHHMDCZCNB-UHFFFAOYSA-N 226.301 1.753 0 50 BDAA in-vitro CC(C)C[C@H](N)C(=O)N1CC[C@@H](C)[C@@H]1C 236650475 OVNBDJZGXHPUAN-VWYCJHECSA-N 212.337 1.617 0 50 BDAA O=C(CSC(F)(F)F)NC[C@@H]1CCCN1 178730135 UGUBTIIKTSWOJC-LURJTMIESA-N 242.266 1.108 0 50 BDAA CN(CCCC(=O)O)c1ncnc2[nH]ccc12 416423833 XWTXGKMITRKYMG-UHFFFAOYSA-N 234.259 1.259 0 50 BDAA Cc1cc(F)ccc1NC(=O)C1(C)CNC1 335022640 FXAWRUYEMCWXQG-UHFFFAOYSA-N 222.263 1.682 0 50 BDAA Cc1cc(C(=O)N(C)Cc2ccoc2)cc(O)n1 336146937 WRAOUOKJPDRFRX-UHFFFAOYSA-N 246.266 1.961 0 50 BDAA O=C(O)C[C@@H](C(=O)O)c1c[nH]c2ccccc12 141567 HVTXQEBIPXLXDW-MRVPVSSYSA-N 233.223 1.811 0 50 BDAA COc1cc2ccc(=O)oc2cc1OC 2067 GUAFOGOEJLSQBT-UHFFFAOYSA-N 206.197 1.810 0 50 BDAA endogenous,in-man NC(=O)[C@H]1CCCN(CC2CCCCC2)C1 217817 GFLFGLIJRVRQSR-LBPRGKRZSA-N 224.348 1.764 0 50 BDAA Cc1cc(C(=O)NCc2ccco2)no1 1054954 GEDGIPFITBQUBL-UHFFFAOYSA-N 206.201 1.506 0 50 BDAA COC(=O)CC(=O)c1ccc2c(c1)OCO2 2575891 QYNFBQXZTZKAEB-UHFFFAOYSA-N 222.196 1.161 0 50 BDAA COc1ccc(C(=O)NC(C)(C)CO)cc1 2622189 NOWCHZNCHVDTGT-UHFFFAOYSA-N 223.272 1.196 0 50 BDAA CNC(=S)Nc1ccc2c(c1)OCO2 2905051 PJFISILCFOJOMR-UHFFFAOYSA-N 210.258 1.332 0 50 BDAA CC1(C)Cc2c(sc(N)c2C(=O)O)CO1 2956409 QUNNOUKRRVDLIL-UHFFFAOYSA-N 227.285 1.880 0 50 BDAA O=C(O)[C@H]1CCCN(CCc2ccccn2)C1 4245538 UTWQWIWCQBYOAD-NSHDSACASA-N 234.299 1.421 0 50 BDAA Cc1ccc(N2CCS[C@H]2C(=O)O)cc1 4599797 JZTNITXHWUANHS-JTQLQIEISA-N 223.297 1.959 0 50 BDAA O=Cc1ccc(N2CCC(C(=O)O)CC2)cc1 8730000 CXXCXICUGGOJPU-UHFFFAOYSA-N 233.267 1.800 0 50 BDAA Cc1n[nH]c(Nc2ccc(N(C)C)cc2)nc1=O 8742642 LYWXGDQJOVVVLM-UHFFFAOYSA-N 245.286 1.283 0 50 BDAA O=C(O)c1cc(F)c(C(=O)O)cc1F 1845854 LWKOWFVDUSZDRA-UHFFFAOYSA-N 202.112 1.361 0 50 BDAA c1ccc2c(c1)CC[C@@H](N1CCOCC1)C2 22007627 XUNWLSIZOQCHMX-CQSZACIVSA-N 217.312 1.876 0 50 BDAA CNC(=O)CCc1ccc2c(c1)OCO2 10752467 NGTFPOLFMNROGE-UHFFFAOYSA-N 207.229 1.094 0 50 BDAA CNC(=O)c1cn2c3c(cccc3c1=O)CCC2 22235077 KSUJVXMLIMVAQX-UHFFFAOYSA-N 242.278 1.307 0 50 BDAA Cc1n[nH]c2c1[C@H](c1cccc(O)c1)CC(=O)N2 35476214 ZSDKGHXRZJUDCE-JTQLQIEISA-N 243.266 1.898 0 50 BDAA CC(=O)Oc1cc(C)c2sc(=O)[nH]c2n1 4708458 FYUKCWAJGHJKBL-UHFFFAOYSA-N 224.241 1.218 0 50 BDAA Cc1ccc(-n2ncc(C(=O)O)c2O)cc1 71520427 NTTMJIIKWCDBJN-UHFFFAOYSA-N 218.212 1.585 0 50 BDAA COc1ccc([C@H]2C[C@H](C)N(CC(=O)O)C2)cc1 237278454 PIALFXJFPRGVIF-JQWIXIFHSA-N 249.310 1.958 0 50 BDAA CCc1nc(CN(C)Cc2cc(C)on2)n[nH]1 185180191 QIHVLUBQKGVUDP-UHFFFAOYSA-N 235.291 1.296 0 50 BDAA C[C@]12CCC(=O)[C@H](CCC(=O)O)[C@@H]1CCC2=O 71774101 PCCFNLPWOFTZPJ-ZDMBXUJBSA-N 238.283 1.816 0 50 BDAA Cc1cc(C)n([C@@H](C)CNc2ncncn2)n1 219938605 SYLZCASADOMJQO-JTQLQIEISA-N 232.291 1.358 0 50 BDAA COCCN1C[C@H](Cc2cccc(O)c2)CC1=O 219979609 FSQDLHHZZZRFFX-GFCCVEGCSA-N 249.310 1.430 0 50 BDAA CC1(C)C[C@@H]1NC(=O)C1(CF)CCOCC1 335223149 OMFGKPGFBNMOGK-VIFPVBQESA-N 229.295 1.667 0 50 BDAA Cn1ccc(C(=O)N2CCC=C(F)C2)c1 335333704 PXNLHDNDNQPRCX-UHFFFAOYSA-N 208.236 1.724 0 50 BDAA CC(=O)Nc1cc(-c2nc[nH]n2)ccc1F 336049184 GCGDPRDNCGZNFV-UHFFFAOYSA-N 220.207 1.569 0 50 BDAA COC(=O)CN1Cc2ccccc2OC(C)(C)C1 288784308 JLXLCNOSWXEQFA-UHFFFAOYSA-N 249.310 1.833 0 50 BDAA O=S(=O)(O)[C@H](O)CC1CCCCC1 95221318 ONCMDYSUWMKBEM-QMMMGPOBSA-N 208.279 1.163 0 50 BDAA CNc1ncc(Br)nc1C(=O)OC 98177585 UKVSTTVEIRVEMS-UHFFFAOYSA-N 246.064 1.067 0 50 BDAA COc1ncc(O)cc1Br 95829893 GPLHBPPGBOMBRH-UHFFFAOYSA-N 204.023 1.558 0 50 BDAA CCOc1ccnc(N2CCN3CCC[C@H]3C2)n1 244659517 HEBXHZQFFLYVOJ-NSHDSACASA-N 248.330 1.160 0 50 BDAA CC(C)c1cc(C(=O)N[C@@H](CO)C(C)C)n[nH]1 252508090 XCJRKEYZTMKRMT-NSHDSACASA-N 239.319 1.280 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2COC[C@@H]2C1 261508968 YRVZSKVYVRYIBG-IUCAKERBSA-N 213.277 1.500 0 50 BDAA Cc1ccc(OC(C)(C)C(=O)N2CC(O)C2)cc1 299764658 CDXYDRMVJCZJSM-UHFFFAOYSA-N 249.310 1.356 0 50 BDAA C[C@H]1CN(CC(=O)O)Cc2ccccc2O1 299757828 KATXDFZPIBJHDS-VIFPVBQESA-N 221.256 1.354 0 50 BDAA Cn1cc([C@@H](O)CN[C@@H]2CC3CCC2CC3)cn1 863982390 HVLZNLSJGACVAN-QUINOFQRSA-N 249.358 1.622 0 50 BDAA C=CC(=O)Nc1cnn(C2CCN(C)CC2)c1 863971352 PYGLHAACOAYBFA-UHFFFAOYSA-N 234.303 1.274 0 50 BDAA COC(=O)C1CC2(C1)C[C@H](N)CCS2 685943972 RERMJJARGFBWCN-CCNFQMFXSA-N 215.318 1.163 0 50 BDAA C=CC(=O)NCc1csc2nccn12 1875366588 ICGFXIODNNNKBZ-UHFFFAOYSA-N 207.258 1.198 0 50 BDAA O=C([C@@H]1CCCO1)N1CCc2cc(F)cnc21 952882396 QNQQVOWMZHTGHX-JTQLQIEISA-N 236.246 1.289 0 50 BDAA C=CC(=O)N1CC(Cc2ccsc2)C1 952885109 ZIOIQOKMMDMILP-UHFFFAOYSA-N 207.298 1.935 0 50 BDAA CNC(=O)c1cn(CCc2ccc(F)cc2)nn1 1875282234 SVBXAWDDNVIQCK-UHFFFAOYSA-N 248.261 1.020 0 50 BDAA C[C@@H](OC(N)=O)C(Cl)(Cl)Cl 71773037 MFRQODPYKMPASG-UWTATZPHSA-N 206.456 1.840 0 50 BDAA Cc1ccc(O)c(C(=O)N=S(C)(C)=O)c1 389628946 LMNSHEMTNNWPFR-UHFFFAOYSA-N 227.285 1.568 0 50 BDAA O=C(O)[C@@H]1CSC=C(c2ccc(F)cc2)N1 100025188 HSZMBOXVDGPRRJ-JTQLQIEISA-N 239.271 1.914 0 50 BDAA in-vitro Cc1noc([C@@H]2COCCN2Cc2cc[nH]c2)n1 170087162 AXCNXXHHUTYLJF-NSHDSACASA-N 248.286 1.280 0 50 BDAA Cc1cc(Cn2ccc(C(C)(C)C)nc2=O)no1 408525192 OYMSLFIXQVAQHI-UHFFFAOYSA-N 247.298 1.886 0 50 BDAA CC[C@@H](SC)C(=O)Nc1nccc(C)n1 194670894 MAJWKZLMZYTSED-MRVPVSSYSA-N 225.317 1.865 0 50 BDAA CN=c1[nH]nc(-c2c(C)nc3ccccn23)s1 1857526002 MHFOVEHIMFNQAZ-UHFFFAOYSA-N 245.311 1.625 0 50 BDAA Cc1ocnc1C(=O)N1CCN(C2CC2)C[C@H]1C 1611461589 UZSFMRHZKKZDDI-SECBINFHSA-N 249.314 1.292 0 50 BDAA CC(C)(C)OC(=O)N1[C@H]2CC[C@H]1[C@H](F)[C@@H](O)C2 101739636 PNYPYVVSZDGBSI-XKNYDFJKSA-N 245.294 1.857 0 50 BDAA in-vitro Nc1ccc(C(=O)Nc2ccccn2)cc1 794585 GBYNWLIJDNPFRH-UHFFFAOYSA-N 213.240 1.916 0 50 BDAA in-vitro COc1ccc(C(N)=O)cc1C(F)(F)F 2382158 HCCSFTCLDDNWRP-UHFFFAOYSA-N 219.162 1.813 0 50 BDAA in-vitro Cn1c(Cl)nc(Cl)c(Cl)c1=O 714057304 QYISNYYGONBDTR-UHFFFAOYSA-N 213.451 1.741 0 50 BDAA C[C@@H]1CC2(CCC2)CN1C(=O)[C@@](C)(O)C1CC1 334395583 BUGGTFRYNXGGON-MFKMUULPSA-N 237.343 1.939 0 50 BDAA COc1ccc([C@H](CN)N2CCOCC2)cc1 19362033 ZDQVUBJFLWWYQA-ZDUSSCGKSA-N 236.315 1.027 0 50 BDAA biogenic,in-vitro NCC[C@H]1CN(Cc2ccccc2)CCO1 26472416 ZWNMRNMIZKFLBZ-ZDUSSCGKSA-N 220.316 1.236 0 50 BDAA in-vitro Cc1nonc1NC(=O)[C@H]1Cc2ccccc2O1 263948837 YBNDBIDDRYGYCP-SNVBAGLBSA-N 245.238 1.320 0 50 BDAA NCc1ccncc1OCCC(F)(F)F 163042673 XUUKJMIMIXCIPK-UHFFFAOYSA-N 220.194 1.872 0 50 BDAA in-vitro CC[C@@]1(c2ccc(OC)cc2)NC(=O)N(C)C1=O 13829459 RMGQLZCVLUJCLD-ZDUSSCGKSA-N 248.282 1.482 0 50 BDAA CCOCC(=O)N[C@H]1CCCCCC[C@@H]1O 1857680806 UXGHFDKRAAMVHZ-QWRGUYRKSA-N 229.320 1.223 0 50 BDAA COC(=O)C[C@@H]1Oc2ccccc2N=C1O 4712630 ZXHVFOBSOSTVJS-VIFPVBQESA-N 221.212 1.599 0 50 BDAA in-vitro O=C1OCC(Br)=C1Br 5133237 UBAYSWXSWXORAN-UHFFFAOYSA-N 241.866 1.545 0 50 BDAA in-vitro COc1ccc2c(=O)cc(C(=O)O)[nH]c2c1 13821195 JUQPPCMGDXBUFQ-UHFFFAOYSA-N 219.196 1.235 0 50 BDAA in-vitro Cc1ccc2c(c1)CCN2C(=O)[C@@H]1C[C@H]2C[C@H]2N1 843490355 SQZOQVLNRDOZIY-UPJWGTAASA-N 242.322 1.635 0 50 BDAA O=C(O)c1ccc(Cn2cncn2)cc1F 236489760 UPWWXOOSRNWPCD-UHFFFAOYSA-N 221.191 1.164 0 50 BDAA CC(=O)N(C)CCc1nc(C)c(C(=O)O)s1 252507656 WQRHACNYXBDQRG-UHFFFAOYSA-N 242.300 1.171 0 50 BDAA COC(=O)[C@@H](C)C(=O)N(C)CCCC(C)C 2325773444 ALNTWERTQZSNMC-JTQLQIEISA-N 229.320 1.690 0 50 BDAA Cc1nc([C@@H]2CCCN(Cc3ncc[nH]3)C2)n[nH]1 268533944 ZJFBFEAMKWFZRI-SNVBAGLBSA-N 246.318 1.216 0 50 BDAA OCCCN1CCO[C@@H](c2ccc(F)cc2)C1 51688888 ZJYYLJCNMOXLSY-CYBMUJFWSA-N 239.290 1.581 0 50 BDAA O=C(CCc1nc2cccc(F)c2[nH]1)N1CCC1 2325744662 GUFACSJSCARFDB-UHFFFAOYSA-N 247.273 1.867 0 50 BDAA CN(C)[C@@H](CNc1ncc2ncnc-2[nH]1)C1CC1 2325780457 IOBWLWWXRYUEMO-JTQLQIEISA-N 246.318 1.057 0 50 BDAA NC(=O)C1CCN(C[C@H]2CC=CCC2)CC1 42133 NKSAYWLDLIPAMJ-NSHDSACASA-N 222.332 1.540 0 50 BDAA CCn1nc(C)c(Br)c1C(=O)O 121429 CABAIQRHBLZKEG-UHFFFAOYSA-N 233.065 1.672 0 50 BDAA CO[C@H](Cc1nc2ccccc2s1)C(=O)O 167360 YMRYELDXMWHXIK-MRVPVSSYSA-N 237.280 1.938 0 50 BDAA Cc1cccc(C)c1NC1=NC(N)=NC(C)(C)N1 203689 OKHGGCCWIVGKKR-UHFFFAOYSA-N 245.330 1.725 0 50 BDAA O=C1O[C@H](Nc2ncccn2)c2ccccc21 2224798 DBPOGDUHEMKORJ-JTQLQIEISA-N 227.223 1.758 0 50 BDAA COC(=O)[C@](O)(c1ccc(N)cc1)C(F)(F)F 2469433 YOVPEPARFAVFFO-SECBINFHSA-N 249.188 1.192 0 50 BDAA CCCCS(=O)(=O)CCSC(C)=O 2810255 FAXGCCOOSWQBTN-UHFFFAOYSA-N 224.347 1.481 0 50 BDAA COC(=O)N1CCCc2cc(N)ccc21 6659310 NRFKTHKRWVPCRM-UHFFFAOYSA-N 206.245 1.788 0 50 BDAA in-vitro Cc1nc(Cl)nc2sc(=N)[nH]c12 1857523503 ASLBLOXWVHIFDH-UHFFFAOYSA-N 200.654 1.461 0 50 BDAA C[C@H](N)C(=O)N1C[C@@H](C)Oc2cc(F)ccc21 118961005 USYOINJIUPKDJP-SFYZADRCSA-N 238.262 1.287 0 50 BDAA CCOc1ccnc(N2CCN3CCC[C@@H]3C2)n1 65455042 HEBXHZQFFLYVOJ-LLVKDONJSA-N 248.330 1.160 0 50 BDAA COc1nsc(C=O)c1Br 407985823 MCMOUHUYEOHIOJ-UHFFFAOYSA-N 222.063 1.727 0 50 BDAA O=C(NC1CCCCC1)c1nc2ncccn2n1 338902 ZHFXGKUITJNTLF-UHFFFAOYSA-N 245.286 1.187 0 50 BDAA Cc1ccccc1Cn1cc(-n2cnnn2)cn1 2786698 RADMVSYSFWAIKX-UHFFFAOYSA-N 240.270 1.216 0 50 BDAA O[C@@H](CNCCc1ccccn1)C(F)(F)F 4053432 PIILXKJHIKQKAF-VIFPVBQESA-N 234.221 1.137 0 50 BDAA COC(=O)[C@H]1[C@@H](CC(C)=O)[C@H]2C=C[C@H]1C2 216551499 YNSKQOYAGDSGNE-XWLWVQCSSA-N 208.257 1.577 0 50 BDAA CCn1cc(C(=O)Nc2cnn(C(C)C)c2)cn1 74562479 IQCYVSVRRPXCRD-UHFFFAOYSA-N 247.302 1.933 0 50 BDAA Cn1c(C(=O)Nc2nccs2)cccc1=O 156367980 UGBXASHKOCYDNS-UHFFFAOYSA-N 235.268 1.094 0 50 BDAA CN(C)Cc1ccc(-c2cc(O)nc(N)n2)cc1 426389265 NHFGRDUIQMDPQN-UHFFFAOYSA-N 244.298 1.493 0 50 BDAA CCC[C@@H]1NC(=O)CN(Cc2ccccc2)C1=O 82959368 NRVVVSMDLOPXJD-LBPRGKRZSA-N 246.310 1.314 0 50 BDAA Cc1c[nH]c(CNC(=O)C2CC=CC2)c(C)c1=O 534639276 WJNQSOLDOFOTBD-UHFFFAOYSA-N 246.310 1.574 0 50 BDAA Cc1cc(-c2n[nH]c(CCC(=O)O)n2)ccc1O 534634896 QYHMQKOFDLJINO-UHFFFAOYSA-N 247.254 1.503 0 50 BDAA Cc1cc(C(=O)N2CCC=C(F)C2)[nH]n1 272110557 OLUSCCSXUCMEHI-UHFFFAOYSA-N 209.224 1.417 0 50 BDAA C=CC(=O)N1CCC[C@H]1c1ncccn1 863970901 YYMZJUQJWOTIBP-VIFPVBQESA-N 203.245 1.326 0 50 BDAA C=CC(=O)Nc1ccc2occc(=O)c2c1 1875368501 VZOZSFKOTBZSNF-UHFFFAOYSA-N 215.208 1.918 0 50 BDAA C=CC(=O)NC[C@@]1(CO)CCc2ccccc21 1875368314 IOCILCQBGFVUHG-CQSZACIVSA-N 231.295 1.165 0 50 BDAA CCN[C@@H]1CCN(C(=O)OC(C)(C)C)C1 71788733 ADWPVFGFNNKQIP-SECBINFHSA-N 214.309 1.605 0 50 BDAA in-vitro O=C1CNc2cc(Br)cnc2N1 82046892 HAPKFTGLUZRZNM-UHFFFAOYSA-N 228.049 1.208 0 50 BDAA in-vitro Cc1nn(Cc2cncc(F)c2)c(=O)s1 192458376 KKDAURVGCDXKEM-UHFFFAOYSA-N 225.248 1.196 0 50 BDAA Cc1cc(OCCN2CCCCC2)nn1C 194400924 TWYGDQPMZYFVMD-UHFFFAOYSA-N 223.320 1.593 0 50 BDAA COC(=O)c1nc[nH]c1NC(=O)[C@@H]1C[C@@H]2C[C@@H]2C1 598846298 INCJTDVFRQYUQJ-JIGDXULJSA-N 249.270 1.181 0 50 BDAA C[C@@H]1C[C@@H](C(=O)NOCCO)CC(C)(C)C1 584908866 VEDDMVPRPGBUKW-NXEZZACHSA-N 229.320 1.489 0 50 BDAA Cc1ccc(C)c([C@@H](C)NS(C)(=O)=O)c1 6700153 PKRFURMSJBRENV-SNVBAGLBSA-N 227.329 1.914 0 50 BDAA CCOc1ccc(S(=O)(=O)NC(C)C)cc1 471056 MVYLAVPRSGMOLT-UHFFFAOYSA-N 243.328 1.772 0 50 BDAA O=C1CCCc2ccc(C(=O)O)cc2N1 214599829 PNJQJBKUCJEQGO-UHFFFAOYSA-N 205.213 1.660 0 50 BDAA CN1C(=N)S/C(=C\c2cccnc2)C1=O 1202108 ONLBVNQEDRSMMZ-VKSFIRGCSA-N 219.269 1.562 0 50 BDAA CCOC(C)(C)CNc1ncnc(N)c1Cl 233705228 PNKAOSTXGOLNFY-UHFFFAOYSA-N 244.726 1.939 0 50 BDAA CN1CCc2nc(Cl)nc(Cl)c2C1 238341154 UUNXJLUESRFPLL-UHFFFAOYSA-N 218.087 1.771 0 50 BDAA in-vitro Cc1ncsc1CN1C[C@H]2CCN[C@H]2C1 1615751826 WDDZPPJQYXBXOI-ZJUUUORDSA-N 223.345 1.245 0 50 BDAA c1csc(-c2cnc3nonc3n2)c1 1848444126 NWUKNYNGGKQARM-UHFFFAOYSA-N 204.214 1.741 0 50 BDAA CC(C)C[N@]1C[C@@H]1C(=O)NCc1ccccc1 1857666538 ZUFUDKQKYLXYMI-CZUORRHYSA-N 232.327 1.643 0 50 BDAA COc1ccc(Cl)cc1CNc1nn[nH]n1 5019510 HDDGCHIPYQMXGP-UHFFFAOYSA-N 239.666 1.474 0 50 BDAA CCn1nnnc1NC/C=C/c1ccccc1 8339848 RPHPNBUHOJCDAQ-RMKNXTFCSA-N 229.287 1.818 0 50 BDAA COCCCNC(=O)/C=C/c1cccs1 2749690 QFHDLANQDWZTBK-AATRIKPKSA-N 225.313 1.914 0 50 BDAA O=C(OCc1cc(C2CC2)n[nH]1)C1CC1 848016029 LWGGCGWIRGZFPM-UHFFFAOYSA-N 206.245 1.740 0 50 BDAA C[C@H](O)CNC(=O)c1ccc(F)c(F)c1 32013041 AXSHANRGIKUWJU-LURJTMIESA-N 215.199 1.075 0 50 BDAA in-vitro COC(=O)[C@H]1CCC(=O)N(C)[C@H]1c1ccccc1 398515 YCXCIUKOKIRFJZ-AAEUAGOBSA-N 247.294 1.769 0 50 BDAA C[C@@H](CCO)NCC1(N(C)C)CCCCC1 309576543 PBPYOQPURYPKCE-LBPRGKRZSA-N 228.380 1.611 0 50 BDAA N[C@@H]1CCN(Cc2ccc(C(F)(F)F)nc2)C1 534632388 UVUGZJJONNMFLC-SECBINFHSA-N 245.248 1.633 0 50 BDAA COc1ccc2[nH]cc(CCNC(=N)N)c2c1 94217 BVCJTXDGLWLZSU-UHFFFAOYSA-N 232.287 1.202 0 50 BDAA Cc1ccc(F)c(-n2c(C)cc(=O)[nH]c2=O)c1 9189665 LIQBBXCYUJAOCV-UHFFFAOYSA-N 234.230 1.282 0 50 BDAA Cn1nc(C(=O)NC2CC2)c2cc(F)ccc21 2319979778 LJCPETRSDJEEFS-UHFFFAOYSA-N 233.246 1.605 0 50 BDAA NS(=O)(=O)c1c(F)ccc(Cl)c1F 40571884 XQAZTAXRGUWDJQ-UHFFFAOYSA-N 227.619 1.266 0 50 BDAA COc1ccccc1[C@H](O)c1nccn1C 266698 XRBKCADAGBPTOE-NSHDSACASA-N 218.256 1.510 0 50 BDAA CCOC(=O)C(C(=O)OCC)[C@@H](C)CC 1661233 MIIZSUOEOUHAIZ-QMMMGPOBSA-N 216.277 1.775 0 50 BDAA O=C(O)CCCC(=O)NCCc1ccccc1 2143646 YDQWOZQRRHREID-UHFFFAOYSA-N 235.283 1.600 0 50 BDAA CC(=O)N(CC(=O)O)c1ccc(F)cc1 2544908 JLPNGLJHJLOCCZ-UHFFFAOYSA-N 211.192 1.263 0 50 BDAA O=c1[nH]ncn1-c1ccc(OC(F)(F)F)cc1 1393939 CSKHWBXGLJOXIO-UHFFFAOYSA-N 245.160 1.459 0 50 BDAA O=C(NCc1ccc(O)nc1)c1ccc[nH]1 135591324 HFOVRQDMOQTVGZ-UHFFFAOYSA-N 217.228 1.045 0 50 BDAA CC(=O)C1C(=O)CC(c2ccccc2)CC1=O 101407114 FFRZBJZNGBJEPS-UHFFFAOYSA-N 230.263 1.907 0 50 BDAA CCOC(=O)c1ccc2c(c1)sc(=N)n2C 8729856 GIYHAFRYFUOTJJ-UHFFFAOYSA-N 236.296 1.896 0 50 BDAA Cc1ccc(NCc2nn(C)c(=O)[nH]2)cc1 65364485 IXXPTZQAJXBPCA-UHFFFAOYSA-N 218.260 1.029 0 50 BDAA c1cc(-c2nccn2CCc2c[nH]cn2)ccn1 67447134 BOVWPRORYZWWBC-UHFFFAOYSA-N 239.282 1.911 0 50 BDAA Cc1[nH]ccc1C(=O)N[C@H](C)c1cnn(C)c1C 175404187 CTMWLICZQLGQGM-SECBINFHSA-N 246.314 1.856 0 50 BDAA C1CCN(CCN[C@H]2CCSC2)CC1 22455871 SFTWTHVKSGANSI-NSHDSACASA-N 214.378 1.567 0 50 BDAA Cc1c(NC=O)c(=O)n(-c2ccccc2)n1C 301550 WSJBSKRPKADYRQ-UHFFFAOYSA-N 231.255 1.053 0 50 BDAA biogenic,in-vitro Clc1nc2ccccc2n2cnnc12 865061 NLAAGSHTVZHFTR-UHFFFAOYSA-N 204.620 1.931 0 50 BDAA O=C(O)c1cnc(-c2ccncc2)nc1 12370793 GTKJGOOMSODGOU-UHFFFAOYSA-N 201.185 1.237 0 50 BDAA in-vitro CC(C)(C)C(=O)Nc1nc(O)c2cc[nH]c2n1 33359328 LEGZZSRPJRCXSF-UHFFFAOYSA-N 234.259 1.648 0 50 BDAA COc1ccc(C2=NO[C@@H](CC(N)=O)C2)cc1 34929277 OFPVDRAYTSBGGP-SNVBAGLBSA-N 234.255 1.064 0 50 BDAA COCCCN(CCN)Cc1ccco1 32919831 GBADHHHYEMCWAF-UHFFFAOYSA-N 212.293 1.077 0 50 BDAA C[C@@H]1CN(C[C@H]2CCCCCN2)C[C@@H](C)O1 216195031 ZEFSYICWVYTDPY-JHJVBQTASA-N 226.364 1.628 0 50 BDAA CCc1nnc(O)c(C(=O)N(C)C)c1CC 330942783 HABKLOXTXIADOW-UHFFFAOYSA-N 223.276 1.009 0 50 BDAA C[C@]1(CO)CCC[C@H]1NC[C@H]1CCC=CO1 241383149 MSWKGRVZRHEZEM-JHJVBQTASA-N 225.332 1.820 0 50 BDAA CCOC(OCC)[C@@H](O)CN(CC)CC 71774080 SFPZYVBTKKNZCM-JTQLQIEISA-N 219.325 1.088 0 50 BDAA CC1(C)C[C@@H]1C(=O)N=c1cc(C(F)(F)F)[nH][nH]1 337678810 YYWQVDFMCZSNML-RXMQYKEDSA-N 247.220 1.835 0 50 BDAA O=C(N[C@@H]1CC[C@H](O)C1)OCc1ccccc1 80685011 BOLLUGKKOBOJGH-NEPJUHHUSA-N 235.283 1.826 0 50 BDAA CCO[C@@H]1C[C@H]1C(=O)Nc1cnc(CC)nc1 178744768 XVEYJBAVTADDMG-NXEZZACHSA-N 235.287 1.403 0 50 BDAA Cn1cc(OCc2ccccc2)ccc1=O 1857777558 DLTUFBULGISJJW-UHFFFAOYSA-N 215.252 1.964 0 50 BDAA COc1nccc(F)c1Br 238425641 RRWUVLPVWOLDSD-UHFFFAOYSA-N 206.014 1.992 0 50 BDAA CC(C)[C@@H]1CN(C(=O)c2cc[nH]c2)C[C@H]1N(C)C 95354652 LWLPXMPKDPUHEY-QWHCGFSZSA-N 249.358 1.673 0 50 BDAA N[C@@H]1CCc2nc(Br)sc2C1 95830917 BKZWJPJKNKMPQJ-SCSAIBSYSA-N 233.134 1.722 0 50 BDAA CCn1ncc(CNC(=O)c2cc[nH]c2C)c1C 534585005 DCNDXWAZYMQNJU-UHFFFAOYSA-N 246.314 1.778 0 50 BDAA O=Cc1ccc(-c2ccc(C(=O)O)o2)cn1 725261231 XWACBEVRIWUTHH-UHFFFAOYSA-N 217.180 1.852 0 50 BDAA Nc1ncc(C(=O)N2C[C@H]3CC[C@H](C3)C2)s1 584897441 PFAHUJPJTRTZNY-OCAPTIKFSA-N 237.328 1.597 0 50 BDAA O=C(NCCc1nc(C2CC2)no1)C1CC=CC1 670444054 POKRTQHZUWWDAN-UHFFFAOYSA-N 247.298 1.572 0 50 BDAA CC[C@@H](C)c1nc([C@H](C)NC(=O)C23CC2C3)n[nH]1 1875358630 CTPBAZLATYQDTF-DIQFCNOHSA-N 248.330 1.905 0 50 BDAA CCOC(=O)[C@@H]1CC[C@@H](N)C(F)(F)CC1 1772795545 JUYYIIUDOYDHFC-HTQZYQBOSA-N 221.247 1.702 0 50 BDAA CCn1cc(I)cn1 40456638 XWZIDZDMNYAEOP-UHFFFAOYSA-N 222.029 1.508 0 50 BDAA in-vitro O=C(c1cccnc1)N(C[C@@H]1CCCN1)C1CC1 186537289 WGQOPIZDIROMKV-LBPRGKRZSA-N 245.326 1.438 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@](F)(CO)C1 95644301 HMMKNNFZSSJGNC-SNVBAGLBSA-N 219.256 1.328 0 50 BDAA in-vitro Brc1cnn(C2COC2)c1 95917998 JQMOXXCOWYOPHE-UHFFFAOYSA-N 203.039 1.217 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1C[C@@H]2C[C@@H](N)[C@H]1C2 307068441 WDLJVXLPYIOWOZ-IWSPIJDZSA-N 212.293 1.343 0 50 BDAA Cc1ccc(CNCCNC[C@@H](C)O)s1 19217274 JZZKGESVCWVVPX-SECBINFHSA-N 228.361 1.117 0 50 BDAA Cn1ncc2c(F)c(C(=O)O)c(F)cc21 114224581 OOMWZBMYRQKNBY-UHFFFAOYSA-N 212.155 1.550 0 50 BDAA in-vitro CS(=O)(=O)Cc1noc([C@H]2C[C@@H]2C2CC2)n1 328829914 JMYFBRGRQTYHGO-SFYZADRCSA-N 242.300 1.128 0 50 BDAA COc1ccc(Nc2cn(C)nc2C(=O)O)cc1 6701860 DGOFLKNYHJXUMF-UHFFFAOYSA-N 247.254 1.871 0 50 BDAA COC(=O)[C@H](N)c1ccc(OCC(F)F)cc1 259856943 BRUVDIOGIMMWOJ-SNVBAGLBSA-N 245.225 1.503 0 50 BDAA CC[C@]12C[C@H]1CN(C(=O)CCc1ccnn1C)C2 1772812444 JAPKGVGKKHQZIB-SMDDNHRTSA-N 247.342 1.611 0 50 BDAA COc1cccc(OCCCCNCCO)c1 5527473 PYYPGUUUXSFBGM-UHFFFAOYSA-N 239.315 1.436 0 50 BDAA CS(=O)(=O)CC(=O)c1c[nH]c2ccccc12 14007614 USMMRSLOWZEGTL-UHFFFAOYSA-N 237.280 1.395 0 50 BDAA in-vitro CN1CCCN(Cc2ccsc2)CC1 19536179 XPAPACNVPLPNJR-UHFFFAOYSA-N 210.346 1.886 0 50 BDAA Cc1ccc(N2C[C@@H](C(=O)O)CC2=O)cc1C 34947 FVLRNFDPKXYNTR-JTQLQIEISA-N 233.267 1.741 0 50 BDAA in-vitro CC(C)(C)NC(=O)[C@@H]1CCCC[C@H]1C(=O)O 397872 MDYLQMLQBRWTPP-RKDXNWHRSA-N 227.304 1.792 0 50 BDAA in-vitro NC[C@@H](O)c1cc(Cl)cc(Cl)c1 2513179 SWDAVNPCXAGELD-MRVPVSSYSA-N 206.072 1.986 0 50 BDAA in-vitro CCn1ncc(-c2cc(C(=O)O)on2)c1C 2538065 FKGSVAZABZXXDJ-UHFFFAOYSA-N 221.216 1.565 0 50 BDAA in-vitro CCN(CC)C(=O)c1ccc(CCN)cc1 2599325 YPNJSWQKAZEDJY-UHFFFAOYSA-N 220.316 1.670 0 50 BDAA in-vitro NC(=O)CN[C@H]1CCCC[C@H]1Cc1ccccc1 119008287 VADYSSCVUIQVPV-KBPBESRZSA-N 246.354 1.863 0 50 BDAA N[C@@H](C(=O)O)c1cc(F)c(F)c(F)c1 4290234 SKPOIZISALNBFF-SSDOTTSWSA-N 205.135 1.188 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1C[C@H]2CC[C@H]1[C@@H](O)C2 238790004 VFFQJOPVEDWZCN-GUBZILKMSA-N 227.304 1.767 0 50 BDAA in-vitro Nc1nccnc1C(=O)Nc1ccsc1 125177941 QAUWHFZGXFMLEA-UHFFFAOYSA-N 220.257 1.373 0 50 BDAA Cn1cnn(C[C@H]2CCC(F)(F)C2)c1=O 335470596 YXJFCOPWXFZWMG-ZETCQYMHSA-N 217.219 1.017 0 50 BDAA COC(=O)c1cc(NC(C)=O)c2oc(C)nc2c1 4786544 IRQIZKSIAYISOZ-UHFFFAOYSA-N 248.238 1.881 0 50 BDAA C=CC(=O)N1CCC[C@@H]1c1noc(C2CC2)n1 2325884444 WZIHYYUQCLVIJQ-SECBINFHSA-N 233.271 1.797 0 50 BDAA Cc1ccc(C(=O)NC[C@H]2CCCO2)o1 37383 LOEPXJNSYHXUIJ-SECBINFHSA-N 209.245 1.497 0 50 BDAA CCC(=O)c1ccccc1OCC(=O)O 392596 JFHXZDNSABDMHT-UHFFFAOYSA-N 208.213 1.743 0 50 BDAA c1ccc2nc3c(nc2c1)CCc1nonc1-3 439658 QCXQMNMQJYSPER-UHFFFAOYSA-N 224.223 1.778 0 50 BDAA CNS(=O)(=O)c1ccc(OC)c(Cl)c1 581567 VRYLEXBBCVIISK-UHFFFAOYSA-N 235.692 1.257 0 50 BDAA Cn1cc(C(=O)O)c(=O)c2ccc(Cl)cc21 864968 UEZCMDFHCHWUFM-UHFFFAOYSA-N 237.642 1.890 0 50 BDAA CC(C)(C)OC(=O)NC[C@@H]1CCCNC1 4202259 KHPQHXGYYXYTDN-SECBINFHSA-N 214.309 1.511 0 50 BDAA in-vitro O=C1NC(=S)N/C1=C/c1cccs1 6513089 BHMMWVDJRGROOU-GQCTYLIASA-N 210.283 1.093 0 50 BDAA OCCn1c(-c2ccccc2)n[nH]c1=S 6557724 QZUSDJZJNHZWCV-UHFFFAOYSA-N 221.285 1.600 0 50 BDAA COc1cccc(C(=O)N[C@@H](C)[C@@H]2CCCO2)c1 6742058 MDCNKEJWPGTWBX-GWCFXTLKSA-N 249.310 1.993 0 50 BDAA O=S(=O)(Nc1ccc(F)cc1)N1CCCC1 8714290 CKGIVWRIEXVNJQ-UHFFFAOYSA-N 244.291 1.578 0 50 BDAA C[C@@H](NC(=O)CN1CCOCC1)c1ccccc1 20551327 VCWNWYJXKJWYQP-GFCCVEGCSA-N 248.326 1.196 0 50 BDAA CSc1nc2nccc(-c3ccncc3)n2n1 57530960 OEXAMBFXCVETIK-UHFFFAOYSA-N 243.295 1.908 0 50 BDAA O=C(N[C@@H]1CCC[C@@H]2OCC[C@H]21)c1cc[nH]c1 247324106 ITNSCIDJAVGGQM-TUAOUCFPSA-N 234.299 1.702 0 50 BDAA O=Cc1ccc(OCCO)cc1Br 9579625 VMZQTHBODKWHIP-UHFFFAOYSA-N 245.072 1.633 0 50 BDAA O=C(O)[C@@H]1[C@H]2C=C[C@@H]([C@@H]3CC[C@H]23)[C@H]1C(=O)O 104110734 PWUOHXABKPBCCJ-KIOSUUARSA-N 222.240 1.230 0 50 BDAA C[C@@H](NC(=O)c1ccccc1F)C(=O)O 4201404 WPQXEFUAUOMLQE-ZCFIWIBFSA-N 211.192 1.029 0 50 BDAA Cc1nc2nc(Cl)nc(Cl)c2[nH]1 38874139 OKYAPKJJKHBWIO-UHFFFAOYSA-N 203.032 1.968 0 50 BDAA in-vitro CCN(CC)CCn1cc(Br)cn1 38074747 WQTCAALJJAUNEH-UHFFFAOYSA-N 246.152 1.987 0 50 BDAA O=C(Cc1ccon1)N1CCC[C@@H]1c1ncc[nH]1 329385343 RYNGSCNNBKAIGM-SNVBAGLBSA-N 246.270 1.304 0 50 BDAA Nc1nc2cc(CCC(=O)O)ccc2o1 214907534 UEJAAHRIWMDEHI-UHFFFAOYSA-N 206.201 1.427 0 50 BDAA O=C(N[C@@H]1CCC[C@@H]2OCC[C@@H]21)c1cc[nH]c1 126447052 ITNSCIDJAVGGQM-UTUOFQBUSA-N 234.299 1.702 0 50 BDAA Nc1ccc(NC(=O)[C@@H]2CCC[C@H](N)C2)cn1 262536193 BASIZRPMWXHPNI-BDAKNGLRSA-N 234.303 1.120 0 50 BDAA Cc1noc(C)c1C(=O)N[C@H]1CC[C@@H](F)C1 335204448 YKZNJEXNYXLQAX-BDAKNGLRSA-N 226.251 1.912 0 50 BDAA O=C(Cc1cc[nH]n1)N[C@@H]1CCCC[C@H]1F 335201944 MXMPMFCDJRLTGF-NXEZZACHSA-N 225.267 1.349 0 50 BDAA CN([C@H]1CCCC[C@H]1O)[C@@H]1CCCC[C@@H]1O 45027505 DCOWSAJHGYDKOR-FNFFVJSTSA-N 227.348 1.525 0 50 BDAA COc1ccccc1C(=O)Nc1cnn(C)c1 40510935 HPSZVIBNMKMTTD-UHFFFAOYSA-N 231.255 1.681 0 50 BDAA O=c1c(Br)ccc2n1CCC2 222132102 GJNLCLJUJFYCAP-UHFFFAOYSA-N 214.062 1.557 0 50 BDAA O=C1OCC[C@@H]1CCO[C@H]1CCCCO1 45072096 DVYHOFKVLQBDMF-UWVGGRQHSA-N 214.261 1.483 0 50 BDAA NCc1ccc(C(=O)O)cc1C(F)(F)F 145586852 POAUVXGHDALGBD-UHFFFAOYSA-N 219.162 1.862 0 50 BDAA CCOc1ncccc1-c1nc(CC)nn1C 426473617 ONUWOIDAEFAMET-UHFFFAOYSA-N 232.287 1.838 0 50 BDAA Cc1cccnc1Cn1ncn2cccc2c1=O 95354474 JSYYYFVKHBLCEQ-UHFFFAOYSA-N 240.266 1.248 0 50 BDAA CCn1c[n+](Cc2ccccc2C)cn1 252488343 IPOAWTRWOZVCIU-UHFFFAOYSA-N 202.281 1.547 0 50 BDAA CCc1nc(-c2ccc(C(=O)O)s2)n(C)n1 534637878 WPKWMJQTDCKKKW-UHFFFAOYSA-N 237.284 1.804 0 50 BDAA Cc1ncc(C(=O)NCC[C@@H]2CCOC2)c(C)n1 534585837 FRVBMLMWAYMOOB-LLVKDONJSA-N 249.314 1.250 0 50 BDAA CC(C)N1CC[C@@H](N(C)C)[C@@H](CCC(=O)O)C1 299761399 KZZHFIXJEQJIAV-NWDGAFQWSA-N 242.363 1.512 0 50 BDAA CCC1=NO[C@@H](CN2CCc3nc(C)[nH]c3C2)C1 670433920 DXHUNOPLFRMNKB-LLVKDONJSA-N 248.330 1.631 0 50 BDAA C=CC(=O)N[C@H]1[C@@H]2[C@@H]3[C@H]4[C@H]5C[C@@H]3[C@H]1[C@@H]5C[C@H]42 1776000140 BRUSZWXFJBHWND-YHNJSNKWSA-N 215.296 1.435 0 50 BDAA CCOC(=O)c1nc(Cl)nc(Cl)c1N 82046524 CAUKXOUUXPKJQC-UHFFFAOYSA-N 236.058 1.542 0 50 BDAA in-vitro O=C(O)c1ncc(C(F)(F)F)cc1F 39325924 CRZWUUUZTIMHML-UHFFFAOYSA-N 209.098 1.938 0 50 BDAA in-vitro CC(C)(C)n1cc(CNc2nncs2)nn1 191510327 ZNWHXERTTUIPIA-UHFFFAOYSA-N 238.320 1.497 0 50 BDAA Cn1cc([C@H](N=c2cncc[nH]2)C(C)(C)C)cn1 577216977 BATMITZZDIRCPI-LBPRGKRZSA-N 245.330 1.831 0 50 BDAA CCc1nccn1C[C@H](C)N(C)Cc1ncc[nH]1 1506400653 OJEXDYLPUJXZNX-NSHDSACASA-N 247.346 1.689 0 50 BDAA COC(=O)/C=C/c1ccc2c(c1)OCO2 161723 WPNYKVVEDMUXTO-HWKANZROSA-N 206.197 1.602 0 50 BDAA CCNC(=O)[C@H]1CCN(c2ccnc(C)c2)C1 1704313700 NOHFQCSVBGVHDI-NSHDSACASA-N 233.315 1.352 0 50 BDAA NC(=O)c1ccc(N)c(Br)c1 19505928 JEZZLUBVYLEUIH-UHFFFAOYSA-N 215.050 1.130 0 50 BDAA Cc1cc(CNc2ncnc(N)c2Cl)on1 235826106 NFBVUCCEEJFAIO-UHFFFAOYSA-N 239.666 1.621 0 50 BDAA CCc1nnc(NC(=O)[C@@]2(C)C[C@@H]2F)s1 335091980 KLSDDTJIAAZWOA-CDUCUWFYSA-N 229.280 1.787 0 50 BDAA CC(C)c1nc(=NC(=O)NC2CC2)s[nH]1 1875296770 NZLQDTYSTJCMFV-UHFFFAOYSA-N 226.305 1.367 0 50 BDAA COC(=O)c1ccc(OC)nc1Cl 32911313 WDMMBHZPESWUCL-UHFFFAOYSA-N 201.609 1.530 0 50 BDAA in-vitro CC[C@]12C[C@@H]1CN(C(=O)CCCc1cn[nH]c1)C2 1772816078 GUGGGTHCCQSTKF-TZMCWYRMSA-N 247.342 1.991 0 50 BDAA O=C(CN1CCCC1)NC1CCCCC1 5064183 NBZYCUYUXUDYNL-UHFFFAOYSA-N 210.321 1.531 0 50 BDAA Cc1ccc(CN2CCNCC2)cc1C 19371686 PXHRDWNRXRGHDR-UHFFFAOYSA-N 204.317 1.709 0 50 BDAA O=C(O)Cc1ccc([S@@](=O)C2CC2)cc1 166582751 SLBVFDSGLFSPGD-HNNXBMFYSA-N 224.281 1.584 0 50 BDAA COC(=O)[C@@H]1O[C@H]1c1ccc(OC)cc1 120420 CVZUMGUZDAWOGA-VHSXEESVSA-N 208.213 1.308 0 50 BDAA in-vitro CON(C)C(=O)c1ccc(F)c(F)c1 2583945 FDVLMFYILRWQOV-UHFFFAOYSA-N 201.172 1.598 0 50 BDAA in-vitro COc1ccc(CC(=O)O)cc1Cl 3750728 OARWXDXELDVNOC-UHFFFAOYSA-N 200.621 1.976 0 50 BDAA in-vitro COc1nc(SC)ncc1Br 4208953 OZARIZHUDBYVNT-UHFFFAOYSA-N 235.106 1.970 0 50 BDAA in-vitro CC1(c2noc([C@@]3(F)CCNC3)n2)CC1 843239065 YPXLTNIRUDEDOY-SNVBAGLBSA-N 211.240 1.279 0 50 BDAA O=C1CCCc2n[nH]c(-c3cccnc3)c21 6498214 ICNRVPXLXSYJRX-UHFFFAOYSA-N 213.240 1.991 0 50 BDAA C[C@@H](O)CN(CC(=O)O)C1CCCCC1 237383902 MQDKADOGRSZYFY-SECBINFHSA-N 215.293 1.087 0 50 BDAA Cc1cn(C)nc1CNc1nnc(C)c(C)n1 723523120 DQIOXDUGZRBZPI-UHFFFAOYSA-N 232.291 1.142 0 50 BDAA COC(=O)N1CCN(C[C@@H]2C[C@@H]2C2CC2)CC1 888096032 HQWDURVFTIHMEY-NWDGAFQWSA-N 238.331 1.417 0 50 BDAA O=C(O)[C@H]1OCCc2ccc(-c3cn[nH]c3)cc21 2325873545 KYSPRZOCGHLVMQ-LBPRGKRZSA-N 244.250 1.775 0 50 BDAA C=CC(=O)NCCn1c(C)cc2cnccc21 2325899119 OYPWDYKGZXNGRE-UHFFFAOYSA-N 229.283 1.647 0 50 BDAA Cc1cc(C)cc(C(=O)N2CCOCC2)c1 496648 BUXGDAIMTFTMPO-UHFFFAOYSA-N 219.284 1.776 0 50 BDAA CC(=O)Nc1ccc(N(C)S(C)(=O)=O)cc1 620748 AJJFFQULWYOWNV-UHFFFAOYSA-N 242.300 1.041 0 50 BDAA COC(=O)C(=O)c1c[nH]c2ccccc12 2169007 VFIJGAWYVXDYLK-UHFFFAOYSA-N 203.197 1.524 0 50 BDAA biogenic,in-vitro Cc1ccc(NC(=S)NCCCO)c(C)c1 2783589 DPQOTCACHOSNMR-UHFFFAOYSA-N 238.356 1.972 0 50 BDAA c1ncc(-c2nnc3n2CCCCC3)o1 2356153907 ZJXPRORAIKAEAS-UHFFFAOYSA-N 204.233 1.660 0 50 BDAA CCCNC(=O)C(=O)Nc1ccc(C)c(C)c1 2810595 SUWBFFBSCOWKIU-UHFFFAOYSA-N 234.299 1.768 0 50 BDAA O=C(c1n[nH]c(=O)c2ccccc12)N1CCCC1 4625102 ZLJMUSDYMFOGNE-UHFFFAOYSA-N 243.266 1.159 0 50 BDAA CCOC(=O)CN1C(=O)COc2ccc(C)cc21 4670163 GDGKWZQJOSQBRG-UHFFFAOYSA-N 249.266 1.284 0 50 BDAA Clc1ccc(CNc2nnn[nH]2)cc1 4785430 UEUBXINKLHLJJM-UHFFFAOYSA-N 209.640 1.465 0 50 BDAA O=C1C=C2C=C[C@H]3C[C@@]2(O1)[C@H]1CCCCN31 100091960 SWZMSZQQJRKFBP-LOWVWBTDSA-N 217.268 1.405 0 50 BDAA biogenic,in-vitro O=C(O)CCn1c(C2CCCCC2)n[nH]c1=O 65397933 MFKLCDCPXVCQOL-UHFFFAOYSA-N 239.275 1.094 0 50 BDAA CCC(CC)(CC)NCc1nc(N)nc(N)n1 118998656 FDTWGHAXEJVYHR-UHFFFAOYSA-N 238.339 1.094 0 50 BDAA Cn1ccc(NC(=S)N2CCSCC2)n1 6234765 OPUQLJHWWWROEJ-UHFFFAOYSA-N 242.373 1.166 0 50 BDAA Cc1cccc([C@@H]2CCCN2C(=O)[C@H](C)N)n1 157547687 FKUGJVBUFUXKJF-JQWIXIFHSA-N 233.315 1.401 0 50 BDAA Cn1ncc(C(=O)OC(C)(C)C)c1C=O 313318673 VOPWESSRZBFBHO-UHFFFAOYSA-N 210.233 1.188 0 50 BDAA CCc1nnc2ccc(NC[C@@H]3CCCO3)nn12 32104533 KIGRWMHDJKZBCK-VIFPVBQESA-N 247.302 1.278 0 50 BDAA O=C(O)c1nc2c(Br)cccn2n1 211096409 FUXQRKWBLPGMGE-UHFFFAOYSA-N 242.032 1.190 0 50 BDAA COC(=O)c1cc(Cl)cnc1OC 32911393 KHGQMIBDLPEOCL-UHFFFAOYSA-N 201.609 1.530 0 50 BDAA O=C(c1csnn1)N1C[C@H]2CCCC[C@H]2C1 334766253 XVHOISPQNIFTNE-DTORHVGOSA-N 237.328 1.800 0 50 BDAA Cc1cc(=NC(=O)c2ccco2)[nH]nc1C 334963487 YYPPJRDUARJPLF-UHFFFAOYSA-N 217.228 1.361 0 50 BDAA O=C(CCc1cccnc1)NC[C@H]1CCCCO1 139916051 CBMNDPXGSBSASE-CYBMUJFWSA-N 248.326 1.700 0 50 BDAA CC(C)c1nnc([C@@H](C)NC(=O)c2cnc[nH]2)o1 221172362 ZGEJYJZBSPXERD-SSDOTTSWSA-N 249.274 1.407 0 50 BDAA CN(CCC(=O)O)c1ncc(Cl)cn1 263423036 QARVSCPPBIWQGD-UHFFFAOYSA-N 215.640 1.041 0 50 BDAA CC(C)(C)OC(=O)CN1CCCC[C@H]1CO 49751545 YTPAFSWHBIHSFV-JTQLQIEISA-N 229.320 1.175 0 50 BDAA in-vitro C[C@@H]1CO[C@@H](CO)CN1CCCCCF 252508301 XJOMIMJGSGCNHN-GHMZBOCLSA-N 219.300 1.208 0 50 BDAA COC(=O)/C=C/c1cnc2[nH]ncc2c1 66054447 PYBXJLHUQAFETJ-NSCUHMNNSA-N 203.201 1.144 0 50 BDAA in-vitro C[C@H]1C[C@@H]1C(=O)c1nc(C(=O)O)cs1 757126342 VXSODXWAHMVKNG-WHFBIAKZSA-N 211.242 1.680 0 50 BDAA CC(C)C[C@@H](N)C1(O)CCC2(CC1)OCCO2 958528809 VVCYBZGHZDIWFA-LLVKDONJSA-N 243.347 1.408 0 50 BDAA C=CC(=O)NCc1nc(C)n2c1CCCC2 888098486 IZHARFCODSZTPS-UHFFFAOYSA-N 219.288 1.330 0 50 BDAA O=C(NCC1=CCCC1)NCc1cnccn1 1357777481 INWBETWYLGFAIA-UHFFFAOYSA-N 232.287 1.386 0 50 BDAA N[C@H]1CC[C@H](n2cnc3c(F)cccc3c2=O)C1 1565527429 AWWGCVZVPUYHOG-IUCAKERBSA-N 247.273 1.588 0 50 BDAA CC1(CCNCc2cccs2)OCCO1 135002518 IXEQQIDXYMBIMP-UHFFFAOYSA-N 227.329 1.991 0 50 BDAA O=C(N[C@@H]1C=CCCC1)c1cc2ncccn2n1 1326650935 XTZIEWWBICLCIE-SNVBAGLBSA-N 242.282 1.568 0 50 BDAA Cc1noc(CN(C[C@H]2CCCN2)C2CC2)n1 301907657 NLNSCZBEUMJHJN-SNVBAGLBSA-N 236.319 1.094 0 50 BDAA NC[C@H](Nc1cnccn1)C1CCCCC1 168673102 NZFPAWPFWDZCHO-NSHDSACASA-N 220.320 1.796 0 50 BDAA O=C(O)c1ccc(N2CCNCC2)c(Cl)c1 42684492 IXUFWLAEWINGMN-UHFFFAOYSA-N 240.690 1.448 0 50 BDAA in-vitro Cc1nc(CN[C@H]2CCCSC2)no1 170091561 WNYPQROIDMIQAX-QMMMGPOBSA-N 213.306 1.363 0 50 BDAA CO[C@@H]1CN(C(=O)c2cscn2)CC[C@@H]1C 187939569 ZCVUUGSZYGMRNV-WCBMZHEXSA-N 240.328 1.640 0 50 BDAA Oc1cccc(CNCCN2CC=CCC2)c1 279938613 YRGAUUXLBSOGLE-UHFFFAOYSA-N 232.327 1.744 0 50 BDAA C[Si](C)(C)CCOCn1ccc(N)n1 199716977 INNWNVHAODOBFW-UHFFFAOYSA-N 213.357 1.778 0 50 BDAA in-vitro CCN(CCS(C)(=O)=O)CC1=CCCC1 585089081 IWJPCGWQEFRMMT-UHFFFAOYSA-N 231.361 1.463 0 50 BDAA CC1(C)CCC[C@@](O)(C(=O)NCCCCO)C1 585108343 PYOIEPODJSTYDE-ZDUSSCGKSA-N 243.347 1.206 0 50 BDAA CN(C[C@@H]1CCCOC1)c1nccn2ccnc12 585118089 AXVYMCARKHYDBG-NSHDSACASA-N 246.314 1.592 0 50 BDAA CC[C@H]1C=CCN1C(=O)c1cccc(O)n1 1506396748 KCEOSOYOXZAVTD-VIFPVBQESA-N 218.256 1.578 0 50 BDAA O=C1C/C(=C/Nc2ccccc2)C(=O)N1 179007 XSTGGMWDXDDAQT-FPLPWBNLSA-N 202.213 1.029 0 50 BDAA CC[C@H]1CCc2c(sc(N)c2C(N)=O)C1 259049 DDTYZCRSUWTPDY-LURJTMIESA-N 224.329 1.944 0 50 BDAA in-vitro O=C(c1n[nH]c2c1CCC2)N1CC[C@@H]2CCC[C@@H]21 428156848 WZYPDXHSTUTVAG-CABZTGNLSA-N 245.326 1.913 0 50 BDAA O=C(O)CCC(=O)Nc1ccc(O)cc1 5253278 GTGJPSXOXNMQKV-UHFFFAOYSA-N 209.201 1.196 0 50 BDAA in-vitro C[C@@H]1CCC[C@H](OCC(=O)N[C@H](C)C(=O)O)C1 237422113 VQEPAFVKPQSPLT-BBBLOLIVSA-N 243.303 1.171 0 50 BDAA CS[C@@H](C)CN[C@@H]1CCN(C(C)C)C1 221673709 ULAZLSDVKZZYMG-WDEREUQCSA-N 216.394 1.810 0 50 BDAA COc1cccc(Oc2nonc2N)c1 12371604 OPWARCFFAHTIAW-UHFFFAOYSA-N 207.189 1.453 0 50 BDAA CC12CN3CC(C)(CN(C1)C3c1ccco1)C2=O 19320223 PXAPWOCUPRXKAB-UHFFFAOYSA-N 246.310 1.505 0 50 BDAA biogenic Nc1c(C(=O)O)cnn1-c1ccccc1 190751 BFMGSMOYBHOHGI-UHFFFAOYSA-N 203.201 1.153 0 50 BDAA in-vitro O=S(=O)(Nc1ccccc1)C(F)(F)F 372218 OXDSKEQSEGDAFN-UHFFFAOYSA-N 225.191 1.948 0 50 BDAA in-vitro COC(=O)c1cc(N)ccc1Br 1688072 OFDWPQOLEQDJIX-UHFFFAOYSA-N 230.061 1.818 0 50 BDAA in-vitro N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O 2149429 CRFFPDBJLGAGQL-QMMMGPOBSA-N 233.189 1.660 0 50 BDAA in-vitro OCCN1C[C@@H](O)C[C@@H]1c1ccc(F)c(F)c1 225520967 TWYPRYRUPUGXBR-JOYOIKCWSA-N 243.253 1.065 0 50 BDAA CCOC(=O)CC1CCC2(CC1)OCCO2 22112821 MFGQIZPUMIISPR-UHFFFAOYSA-N 228.288 1.873 0 50 BDAA in-vitro COCc1cccc(C(=O)N2CCNC[C@H]2C)c1 124667372 IXDVUAQEEGJVHO-LLVKDONJSA-N 248.326 1.267 0 50 BDAA O=C(O)c1cccc(N2CCCCC2=O)n1 213539488 RATBUCWJMNQKNM-UHFFFAOYSA-N 220.228 1.297 0 50 BDAA OCCC1CCN(Cc2cscn2)CC1 400980390 RKBQPXCEQRJDAS-UHFFFAOYSA-N 226.345 1.738 0 50 BDAA CC1(C)C[C@H](O)CCN(c2cc(N)ncn2)C1 395840447 CLZNYXNKSCHOAP-SECBINFHSA-N 236.319 1.046 0 50 BDAA CCNC(=O)Nc1ccc(OC)nc1OC 620814959 URXJRFWEXSYNJZ-UHFFFAOYSA-N 225.248 1.240 0 50 BDAA CCOc1ccc(Cc2nc(N)nc(N)n2)cc1 349641 FCDAGJPZMQQGGM-UHFFFAOYSA-N 245.286 1.026 0 50 BDAA COC(=O)CCc1nc2ccccc2[nH]1 1301177 KNWWNAWZKMKIPF-UHFFFAOYSA-N 204.229 1.669 0 50 BDAA Nc1cccc2c(O)cc(S(=O)(=O)O)cc12 1641027 GGZZISOUXJHYOY-UHFFFAOYSA-N 239.252 1.374 0 50 BDAA CCCCS[C@@H](CC(=O)O)C(=O)O 3683409 RTJMFWSSMKLWKL-LURJTMIESA-N 206.263 1.448 0 50 BDAA C[C@@H]1CC(=O)[C@@H]2CCCC[C@@H]2S1(=O)=O 4011918 JTTNICREZFUTGU-WEDXCCLWSA-N 216.302 1.321 0 50 BDAA Cc1nn(CCO)c2c1[C@H]1[C@H](C2)C1(C)C 104764082 ZONATEUBOAGVSK-GZMMTYOYSA-N 206.289 1.480 0 50 BDAA c1ccc(CCNC2CCOCC2)cc1 20522236 WLKJVLXONNQXSE-UHFFFAOYSA-N 205.301 1.998 0 50 BDAA COc1cccc(/C=C/C(=O)N2CC[C@@H](N)C2)c1 229017263 BGFNAWPZZSUNLM-BTDICHCPSA-N 246.310 1.268 0 50 BDAA Cc1cc(NC[C@H]2CCO[C@@H]2C(C)C)ncn1 328615429 YJDMBBQTMOTXLM-DGCLKSJQSA-N 235.331 2.258 0 50 BDAA CCN1CCO[C@H](C(=O)Nc2cccc(C)c2)C1 174354492 RWXUFCSHCQWLEN-ZDUSSCGKSA-N 248.326 1.654 0 50 BDAA C[C@H](NC(=O)c1cncc(O)c1)C(C)(C)C 133279553 SAAWPLYBHJXYDW-QMMMGPOBSA-N 222.288 1.952 0 50 BDAA Cc1nc(C)c(C(=O)N[C@H]2CC[C@@H](F)C2)o1 336519603 XLHFDMOLVHHPBV-BDAKNGLRSA-N 226.251 1.912 0 50 BDAA COC(=O)[C@H]1CCCc2cc(O)ccc21 136883241 UFVAZTACFIYTDQ-NSHDSACASA-N 206.241 1.985 0 50 BDAA COC(=O)[C@H]1CC(C)(C)CCC12OCCO2 45071329 DVKICHDFZGIRJH-SECBINFHSA-N 228.288 1.729 0 50 BDAA O=C(CO)N[C@@H]1CCC[C@H]1Cc1ccccc1 241170989 KDIKGCUZCIQHBM-QWHCGFSZSA-N 233.311 1.506 0 50 BDAA Cc1c(C)[n+](=O)c2cc(F)c(F)cc2n1O 136576914 UGCODSGIQYTHNV-UHFFFAOYSA-N 227.190 1.688 0 50 BDAA Cc1nn2c(c1Br)NCCC2 84236767 JCQAOQOBVAKCKR-UHFFFAOYSA-N 216.082 1.770 0 50 BDAA O=c1cnc2cccc(Br)c2[nH]1 85223717 JHXVDOCODXRKOJ-UHFFFAOYSA-N 225.045 1.686 0 50 BDAA CCOC(=O)c1cnn2cccc(O)c12 196356963 GYOIAXZZCAVRCY-UHFFFAOYSA-N 206.201 1.217 0 50 BDAA O=C(NC[C@H]1CCCOC1)c1cc(F)c[nH]1 293749918 ITDQHBHFRFZXOV-MRVPVSSYSA-N 226.251 1.310 0 50 BDAA Nc1ccc(C(F)(F)F)c(C(=O)O)c1 144674985 PFSWMXOTOVEMHA-UHFFFAOYSA-N 205.135 1.986 0 50 BDAA COC(=O)Cc1cc(OC)c(O)c(OC)c1 145433596 HLMFEOFHBFXLNZ-UHFFFAOYSA-N 226.228 1.125 0 50 BDAA N#CN1CCN(C(=O)OCc2ccccc2)CC1 144847102 YTPMYXBSXRTEJE-UHFFFAOYSA-N 245.282 1.422 0 50 BDAA NC(=O)[C@@H]1CCCN(C[C@H]2C[C@H]3C=C[C@H]2C3)C1 246366011 YSRXJBJFDSFBBK-WUHRBBMRSA-N 234.343 1.396 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@@]1(C)C(=O)O 66351359 HFEGSFBKYUXELG-JTQLQIEISA-N 215.249 1.471 0 50 BDAA in-vitro CN(C)c1nc2ncc(Cl)nc2s1 1875388430 ATRWZEIWLMGVGM-UHFFFAOYSA-N 214.681 1.806 0 50 BDAA COc1ccc(NC(=O)C2(C)CC2)c2nonc12 952966962 XYBDHGOXVZYJPM-UHFFFAOYSA-N 247.254 1.970 0 50 BDAA COC(=O)c1ccc2c(O)nncc2c1 1772718168 WFNXFBLGLLPAHL-UHFFFAOYSA-N 204.185 1.122 0 50 BDAA CO[C@H]1CCCN1C(=O)OC(C)(C)C 44831806 DPXHOJKWWBPIKK-QMMMGPOBSA-N 201.266 1.990 0 50 BDAA in-vitro CCOC(=O)c1ccc(Br)[nH]1 82046602 MAWSPHLRAHWQKY-UHFFFAOYSA-N 218.050 1.954 0 50 BDAA in-vitro C[C@H]1CO[C@H](C)CN1C[C@H]1CCCCO1 247974859 USXZGNLJLFECDB-QJPTWQEYSA-N 213.321 1.665 0 50 BDAA Cc1nncn1CCN(C)[C@H](C)c1ccncn1 1506399204 KRMXHHIENURLIP-SNVBAGLBSA-N 246.318 1.070 0 50 BDAA CCc1noc(NC(=O)CCn2cnnc2)c1C 1506402501 IYYCOWBECDHCMW-UHFFFAOYSA-N 249.274 1.166 0 50 BDAA Nc1cncc(N2Cc3ccccc3[C@@H](O)C2)n1 1857677399 ZVLLLOLLFRDMSF-NSHDSACASA-N 242.282 1.112 0 50 BDAA CC1(NC(=O)[C@H](O)c2ccccc2F)CCC1 1857681680 BYIFMAHBXXKPOA-LLVKDONJSA-N 237.274 1.918 0 50 BDAA NNc1ccc(I)cc1 88594 IQMLCMKMSBMMGR-UHFFFAOYSA-N 234.040 1.577 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CC(CO)(C(F)F)C1 953118711 ZMMUSSLRVSHJBR-UHFFFAOYSA-N 237.246 1.481 0 50 BDAA c1c[nH]c(COCc2nnc3n2CCCCC3)n1 346747899 SWDGSZQAGGRUOI-UHFFFAOYSA-N 247.302 1.444 0 50 BDAA CN[C@H](CN1CC[C@H](O)C1)c1ccccc1 22465913 HEJUZZDQTLAMIH-QWHCGFSZSA-N 220.316 1.014 0 50 BDAA in-vitro COc1ccc(I)c(N)c1 26891785 CYDBBGSUZRDOPE-UHFFFAOYSA-N 249.051 1.882 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CC[C@@H](N)C(C)(C)C1 34371241 MNJCZOJFFXXZKR-SECBINFHSA-N 228.336 1.981 0 50 BDAA in-vitro O=C(O)C[C@@H]1Cc2ccccc2NC1=O 35287417 VOOBKBWATCPJRK-QMMMGPOBSA-N 205.213 1.272 0 50 BDAA in-vitro C=CC(=O)N1CCC[C@@H](c2ccn(C)n2)C1 1120463220 XIFMFJGORPUURC-SNVBAGLBSA-N 219.288 1.312 0 50 BDAA C/C=C(\C)CN1CC[C@]2(CCCN(C)C2=O)C1 12299273 JGGXYSGOTQHFTC-NQADCFBISA-N 236.359 1.897 0 50 BDAA CNC/C=C/COc1ccccc1OC 16623829 MDURBVCJNPKKHO-AATRIKPKSA-N 207.273 1.850 0 50 BDAA COC(=O)c1cc(F)cc(C(=O)OC)c1 393335 XEOLLJWHFPBAMQ-UHFFFAOYSA-N 212.176 1.399 0 50 BDAA in-vitro CCOC(=O)C(=O)CCc1ccccc1 2384874 STPXIOGYOLJXMZ-UHFFFAOYSA-N 206.241 1.751 0 50 BDAA in-vitro CC(C)(C)OC(=O)N[C@H](C(=O)O)C1CC1 4242007 QFVJNEASAAJIDF-ZETCQYMHSA-N 215.249 1.374 0 50 BDAA in-vitro COc1ccc(-n2nc(C)cc2N)cc1 5926166 YQSZHCXCUDINAM-UHFFFAOYSA-N 203.245 1.772 0 50 BDAA in-vitro O=C(O)c1nnn(-c2ccccc2)c1C1CC1 11888138 IMCJMKXJTVDBSX-UHFFFAOYSA-N 229.239 1.843 0 50 BDAA in-vitro O=C(O)CC1(c2ccc(F)cc2)CNC1 1857784843 NHFPIVDPPFPCMY-UHFFFAOYSA-N 209.220 1.141 0 50 BDAA CCCN1CC[C@@H](CNCc2cncn2C)C1 236786378 HLFGNPGVHICWKJ-LBPRGKRZSA-N 236.363 1.242 0 50 BDAA OCCCCN1CCCN(c2ccccc2)CC1 170871539 RQPXGFULTAOPPA-UHFFFAOYSA-N 248.370 1.971 0 50 BDAA CC1(C(=O)N2CCC[C@@H](c3nc[nH]n3)C2)CC1 408284899 DGCQULQNMWUWSF-SECBINFHSA-N 234.303 1.311 0 50 BDAA O=C(C[C@@H]1CCOC1)Nc1cccc(C(=O)O)c1 362753869 VPWLGVYRQPNBKT-VIFPVBQESA-N 249.266 1.750 0 50 BDAA Cc1ccc(N2C=NNC(=O)C2)cc1C 186614 QQBICKFDICGEEM-UHFFFAOYSA-N 203.245 1.183 0 50 BDAA CCOC(=O)[C@H]1Sc2ccccc2NC1=O 260172 JTPWXHVRRAHTHX-VIFPVBQESA-N 237.280 1.663 0 50 BDAA CCc1ccc(C(=O)Nc2nnn(CC)n2)cc1 557675 CXLVUYZKSPAZJP-UHFFFAOYSA-N 245.286 1.508 0 50 BDAA COC(=O)Cc1cc(=O)oc2cc(OC)ccc12 1237925 IEMSTXMWFNGNTK-UHFFFAOYSA-N 248.234 1.517 0 50 BDAA O=C1CCCC(=O)N1c1ccc(O)cc1 2204686 COBPPHAXOHBWAN-UHFFFAOYSA-N 205.213 1.436 0 50 BDAA CC(C)(C)NC(=O)CSc1nnc(N)s1 2770891 ZPWPUBKWUWLEGE-UHFFFAOYSA-N 246.361 1.127 0 50 BDAA O=C1OC[C@@H]2CN(Cc3ccccc3)C[C@@H]12 4203331 BZOLMBUOVVXGMF-NWDGAFQWSA-N 217.268 1.291 0 50 BDAA NC(=S)Nc1cc(Cl)ccc1O 4536389 OSHLYWNKLYGHQH-UHFFFAOYSA-N 202.666 1.701 0 50 BDAA NC(=O)C(=O)Nc1cc(Cl)ccc1Cl 4839337 HIGGXYQTRJJUPZ-UHFFFAOYSA-N 233.054 1.417 0 50 BDAA CCCC[C@@]1(C)NCCN2C(=O)CS[C@@H]21 55502002 IQFCOMPTRVPQIV-GHMZBOCLSA-N 228.361 1.440 0 50 BDAA biogenic CCOC(=O)[C@H](Oc1ccccc1)C(C)=O 100052876 ZXLFQGWHCIRDIM-LLVKDONJSA-N 222.240 1.586 0 50 BDAA COc1ccnc(CNC(=O)c2ncc(C)[nH]2)c1 215770955 QOUYNSYABCPJMV-UHFFFAOYSA-N 246.270 1.052 0 50 BDAA CC1C2(OCCO2)c2ccccc2C12OCCO2 23115582 LANKZMHBLWWMDJ-UHFFFAOYSA-N 248.278 1.736 0 50 BDAA COC(=O)[C@@H]1CNCc2ccc(OC)cc21 141202355 HXXPNIUCDLBEEW-LLVKDONJSA-N 221.256 1.055 0 50 BDAA CC(C)Cc1n[nH]c([C@H](C)n2cncn2)n1 65383188 DZVPOBFEWZQWMJ-QMMMGPOBSA-N 220.280 1.204 0 50 BDAA CO[C@H]1CCN(C(=O)c2cccc(F)c2C)C1 218892967 SIWLBNMYQYOXRA-JTQLQIEISA-N 237.274 1.995 0 50 BDAA NC1CCC(NC(=O)CC2CCC2)CC1 131728636 VFMAFJLSSTYSGF-UHFFFAOYSA-N 210.321 1.563 0 50 BDAA c1cncc(-c2cc(N3CCOCC3)ncn2)c1 32565242 YDRTVDBEEKWMLN-UHFFFAOYSA-N 242.282 1.375 0 50 BDAA COC(=O)c1nnsc1-c1ccccc1 39247251 FJNHAAAKQDMAHK-UHFFFAOYSA-N 220.253 1.992 0 50 BDAA CC1(C)[C@H]2C(=O)N(c3cccc(O)c3)C(=O)[C@H]21 83251926 SZWGTXQUSSHNMO-AOOOYVTPSA-N 231.251 1.538 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2CCNCC[C@@H]2C1 43214581 SXVYKJHEKCFXFM-GHMZBOCLSA-N 240.347 1.853 0 50 BDAA CN(C)c1ccc(-c2cnc3ncnn3c2)cn1 426434808 GFPACTDLKRHGAJ-UHFFFAOYSA-N 240.270 1.252 0 50 BDAA CCC[C@H]1CN(c2nc(C)cc(C)n2)C[C@@H]1N 91725128 IGAAMCDPXVUMRP-RYUDHWBXSA-N 234.347 1.657 0 50 BDAA CC(C)CC(=O)Nc1ncc(C(=O)O)s1 147837412 CZBHFEBUWXPVIF-UHFFFAOYSA-N 228.273 1.826 0 50 BDAA CNc1ncccc1-c1nc([C@H]2CCOC2)n[nH]1 97295079 ZSVMYPJTKWOSGW-QMMMGPOBSA-N 245.286 1.412 0 50 BDAA COc1ccc(CN2C[C@H]3[C@H](N)[C@H]3C2)cc1 238855629 SGOHAKLJRYWYME-ITGUQSILSA-N 218.300 1.084 0 50 BDAA COC(=O)Cc1cc(O)nc2c(OC)cccc12 260779078 HMWYCVLCZQIGPF-UHFFFAOYSA-N 247.250 1.665 0 50 BDAA CCc1nc(C)c(-c2nccn2C2CNC2)[nH]1 1940197611 CIFZQIDCAUFRCG-UHFFFAOYSA-N 231.303 1.288 0 50 BDAA CC(=O)Nc1ccc(C(=O)N2CCCC2)cc1 4007339 SEQARRPLSYHGNJ-UHFFFAOYSA-N 232.283 1.881 0 50 BDAA CCNCc1cc(-c2ccc(N)cc2)n[nH]1 685949167 MIUPJXURIYRLSS-UHFFFAOYSA-N 216.288 1.768 0 50 BDAA C=CC(=O)N[C@H]1CCN(C(=O)CC)C[C@H]1CC 1875366686 UKAJYMBPIDJHQK-MNOVXSKESA-N 238.331 1.326 0 50 BDAA Cc1ncsc1CN(C)CC1=NOCC1 952881497 OTTJTKPKILVMIQ-UHFFFAOYSA-N 225.317 1.660 0 50 BDAA CCc1nnc(COc2cncnc2)o1 901706120 KUVXOLQUBPSJCG-UHFFFAOYSA-N 206.205 1.001 0 50 BDAA C=CC(=O)NC1CCC(c2ncno2)CC1 888098950 YVAHGFLOCQRCAK-UHFFFAOYSA-N 221.260 1.398 0 50 BDAA C=CC(=O)N[C@H](C)c1cnn(CCC)c1 1775998066 ZFFUCZZLTHSACA-SECBINFHSA-N 207.277 1.656 0 50 BDAA NC(=O)[C@@H]1CCCC[C@H]1NC[C@H]1CCCCO1 249404102 WAHHPEMMEVDRLM-IJLUTSLNSA-N 240.347 1.189 0 50 BDAA COc1cc(CN2CCOCC2)cc(OC)c1 19632836 YYLXOWZSJJBNRZ-UHFFFAOYSA-N 237.299 1.536 0 50 BDAA Nc1ncnn2cc(Br)cc12 95707253 LYYPBKFBMYMOGX-UHFFFAOYSA-N 213.038 1.074 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CC[C@@]2(C(=O)O)C[C@H]2C1 96893839 RMTDJEYZSNNPNM-QPUJVOFHSA-N 241.287 1.718 0 50 BDAA in-vitro Cc1cc(C(=O)OCCc2cn[nH]c2)cc(O)n1 170593926 QNWWFAIOYBVXFH-UHFFFAOYSA-N 247.254 1.218 0 50 BDAA FC1(F)CCC[C@H](N[C@@H]2CCOC2)C1 306212065 JZBINXAXUOQSPQ-DTWKUNHWSA-N 205.248 1.943 0 50 BDAA CSC[C@@H](C)Nc1ncnc(N)c1Cl 225479382 PRVHCUQUTPXROY-RXMQYKEDSA-N 232.740 1.876 0 50 BDAA O=C(OCc1ccccc1)[C@H]1C[C@H]1C(=O)O 196083009 PVARIGOXRLDYSP-ZJUUUORDSA-N 220.224 1.451 0 50 BDAA NC[C@@H]1C[C@@H]1C(=O)Nc1cccc(Cl)c1 715162376 ZQSOJLFMBCHGSO-XVKPBYJWSA-N 224.691 1.873 0 50 BDAA CCOC(=O)CNc1cccc(C(=O)O)c1 268364 RBDOGNPBVBDZHY-UHFFFAOYSA-N 223.228 1.360 0 50 BDAA in-vitro COc1ccc(OS(C)(=O)=O)cc1 2057777 BZKNVCHUULQHAT-UHFFFAOYSA-N 202.231 1.034 0 50 BDAA in-vitro O=C1C[C@@H](C(=O)O)c2ccc(F)cc2N1 9690946 WQOGWVAXXVNUOX-SSDOTTSWSA-N 209.176 1.336 0 50 BDAA in-vitro Cc1cnc([C@@H](NC(=O)CO)C2CC2)s1 677949814 DKLZHOLOWJLVJM-VIFPVBQESA-N 226.301 1.011 0 50 BDAA CN(C)c1ncccc1NC(=O)[C@@H]1CCCO1 153994062 CXGYLCVSSDUYMB-JTQLQIEISA-N 235.287 1.265 0 50 BDAA Cc1cc(I)n[nH]1 34320339 SOPCMQAOTNXTBK-UHFFFAOYSA-N 208.002 1.323 0 50 BDAA in-vitro NC[C@@H](Cc1ccc(Cl)cc1)C(=O)O 11979187 DHPVJZGGWAJJBV-MRVPVSSYSA-N 213.664 1.542 0 50 BDAA in-vitro Cc1[nH]ncc1I 15022021 SHDMYGCRVXWTGR-UHFFFAOYSA-N 208.002 1.323 0 50 BDAA COc1ccc2c(ccn2CC(=O)O)c1 13693211 BNNOCRQLZYVEGV-UHFFFAOYSA-N 205.213 1.735 0 50 BDAA in-vitro C[C@@H]1C=CC[C@H]2C(=O)N(c3nccs3)C(=O)[C@@H]12 248335568 NGOWIZARTJMCMB-HLTSFMKQSA-N 248.307 1.845 0 50 BDAA C[C@H]1CN(CC(=O)O)CCN1c1ccccc1 903707508 BPWMGLQFAOEJCL-NSHDSACASA-N 234.299 1.282 0 50 BDAA CC[C@H](C)CN1CCN(c2cnccn2)CC1 154362010 CXHUBMRVWGKDLU-LBPRGKRZSA-N 234.347 1.645 0 50 BDAA CCCn1cnnc1CN[C@H]1CCSC1 65398831 XJEMZQSVURCLPY-VIFPVBQESA-N 226.349 1.283 0 50 BDAA CCCCNC(=O)N1CCN(CCF)CC1 402779986 BYJIBIPZZFXNCT-UHFFFAOYSA-N 231.315 1.083 0 50 BDAA COCC[C@H]1CCCN(Cc2nonc2C)C1 670460668 UFDLWPIRKPOMCD-LLVKDONJSA-N 239.319 1.627 0 50 BDAA CCOC(C)(C)C(=O)NCc1csc(N)n1 670442161 YSPAPFXIERGUMO-UHFFFAOYSA-N 243.332 1.157 0 50 BDAA N=c1[nH]cnc2c3c(sc12)N1CCC[C@@H]1N=C3 2049513534 UYUURSTZILLDCK-SSDOTTSWSA-N 245.311 1.463 0 50 BDAA Cc1nc2ccccc2n1C(=O)N(C)C 152112 FVRULHPHNJMRAQ-UHFFFAOYSA-N 203.245 1.874 0 50 BDAA Cc1ccc(C)c(CN2CC[C@H](O)C2)c1 212809 GGOPGTUMPPQSLE-ZDUSSCGKSA-N 205.301 1.870 0 50 BDAA Cc1ccccc1O[C@H](C)C(=O)Nn1cnnc1 1066302 ZABNQAJYMCDDBT-SNVBAGLBSA-N 246.270 1.124 0 50 BDAA COC(=O)c1cc(OC)c(OC)cc1OC 1459049 JPQYUDLPVJWPLD-UHFFFAOYSA-N 226.228 1.499 0 50 BDAA CN(C)CCNc1ncc(Br)cn1 1496960 UWJSSGLQBDGUEP-UHFFFAOYSA-N 245.124 1.213 0 50 BDAA COC(C)(C)CCC[C@@H](C)[C@@H](O)CO 2495645 IABAOBVWYBZJEZ-ZJUUUORDSA-N 204.310 1.571 0 50 BDAA C[C@@H](O)CNCCOc1ccc2c(c1)CCC2 2879680 NFFZATZVFAYFFR-LLVKDONJSA-N 235.327 1.525 0 50 BDAA CC[C@H](C)NC(=O)C(=O)NCc1ccc(C)cc1 2991993 UDDNUXIVTPLNOF-NSHDSACASA-N 248.326 1.526 0 50 BDAA COCCOc1ccc(C(=O)OC)cc1 9280667 MICGBQSMTKKKJM-UHFFFAOYSA-N 210.229 1.498 0 50 BDAA Cc1cc(C(=O)Nc2c(C)n[nH]c2C)c(C)nn1 135596593 WINYKDCLAQYMII-UHFFFAOYSA-N 245.286 1.686 0 50 BDAA FC(F)(F)[C@@H]1CC[C@H]([C@@H]2CCCNC2)CN1 309327509 SJXIBZJDOXHFOZ-UTLUCORTSA-N 236.281 1.917 0 50 BDAA C[C@H]1CN(Cc2ccc(C(=O)O)cc2)CCO1 20283520 VOQFHFKQLBBNMR-JTQLQIEISA-N 235.283 1.606 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H](N)C[C@@H]1CF 66351310 QJBVSYYFYCEZGQ-HTQZYQBOSA-N 218.272 1.293 0 50 BDAA COc1cccc(NC(=O)CSC(N)=O)c1 33252 UEVAUASSEQCPCW-UHFFFAOYSA-N 240.284 1.446 0 50 BDAA Nc1ccc2c3c(cccc13)C(=O)NC2=O 8558 SSMIFVHARFVINF-UHFFFAOYSA-N 212.208 1.306 0 50 BDAA biogenic,in-vivo O=C(NC1(C(=O)O)CCC1)OCc1ccccc1 1433308 GDJSFBNRXFOUEQ-UHFFFAOYSA-N 249.266 1.920 0 50 BDAA biogenic,in-vitro CN(C)[C@@H]1CCCN(c2ncc(F)cn2)CC1 72146853 OXZYEDURULAYCD-LLVKDONJSA-N 238.310 1.536 0 50 BDAA Cc1cn2cc(Br)cnc2n1 32915197 SONZOBLCVCKXEX-UHFFFAOYSA-N 212.050 1.800 0 50 BDAA CN(C)c1ccc(NC(=O)/C=C\C(=O)O)cc1 31647681 YVQGKOJJBOYTDX-FPLPWBNLSA-N 234.255 1.332 0 50 BDAA Cc1cccc(C(=O)Nc2nncn2C2CC2)n1 285792266 MIESZIGSFVYEJT-UHFFFAOYSA-N 243.270 1.569 0 50 BDAA Cc1cc(OCC(N)=O)c2ccccc2n1 192192723 HQQHZLXVJKBHDJ-UHFFFAOYSA-N 216.240 1.407 0 50 BDAA CCc1cc(N(C)[C@@H](C)C[S@](C)=O)ncn1 613892076 HGRRYWQVPXFFNK-FVMDXXJSSA-N 241.360 1.242 0 50 BDAA NC(=O)c1cc(F)c(F)cc1Br 143577256 MRFOYEOEXYFSKS-UHFFFAOYSA-N 236.015 1.826 0 50 BDAA CC[C@H]1CCN(c2cc(C)nc3ncnn23)C1 268050908 SUCOKUHHCJZHAA-JTQLQIEISA-N 231.303 1.669 0 50 BDAA COC(=O)c1ccccc1-n1ccnc1 97756927 ZILNPUWFRKBRES-UHFFFAOYSA-N 202.213 1.659 0 50 BDAA COC(=O)c1c(C(F)(F)F)ccnc1OC 261132968 LKQCJEUNRONKRN-UHFFFAOYSA-N 235.161 1.896 0 50 BDAA COC(=O)c1nc(C(F)(F)F)ccc1OC 263623345 GRUJSFAEJXTBCQ-UHFFFAOYSA-N 235.161 1.896 0 50 BDAA COc1nc(N(C)CCC(C)(C)O)ncc1F 824845489 VPQGQTBFXCTJKG-UHFFFAOYSA-N 243.282 1.222 0 50 BDAA CC1(Cn2cnc3c(F)cccc3c2=O)COC1 584892700 MIVISGYCQTZLKL-UHFFFAOYSA-N 248.257 1.572 0 50 BDAA O=C1CC[C@H](c2cnc(C(=O)O)nc2)C1 675069153 CHHAMJAWTCITQA-LURJTMIESA-N 206.201 1.011 0 50 BDAA COC(=O)c1scc(Br)c1N 71863995 LWSWLXPUUCBUPI-UHFFFAOYSA-N 236.090 1.879 0 50 BDAA in-vitro O=c1[nH]oc2cc(Br)ccc12 40566701 ZXDOSRLQEYIVJC-UHFFFAOYSA-N 214.018 1.884 0 50 BDAA in-vitro O=Cc1ccc(F)c(N2CCOCC2)c1 42684457 SBXBJWGAYVPGBM-UHFFFAOYSA-N 209.220 1.475 0 50 BDAA in-vitro Cc1cnn(Cc2nc(C(C)C)no2)c(=O)c1 195432261 OVFWTGALIUIHBI-UHFFFAOYSA-N 234.259 1.106 0 50 BDAA O=C(O)[C@@H]1[C@H]2C[C@@]1(c1ccccc1)CO2 722009954 SDNCXHWVQSCSRW-SCVCMEIPSA-N 204.225 1.428 0 50 BDAA C[C@H]1CCC(=CC(=O)N2CC[C@H](C(=O)O)C2)C1 1857531867 YMSJQPORZATALT-ONGXEEELSA-N 237.299 1.666 0 50 BDAA CN1C(=O)[C@@H](CC(=O)O)c2ccccc21 19088492 BAUWIAWMJHZMIV-QMMMGPOBSA-N 205.213 1.221 0 50 BDAA in-vitro CCOc1ccc(C(=O)NCCOC)cc1C 13582215 CRPWWYBFVJUCIH-UHFFFAOYSA-N 237.299 1.770 0 50 BDAA Cc1ccc([C@H](C)NS(C)(=O)=O)cc1C 14218968 KGCCLIGUVKYURZ-JTQLQIEISA-N 227.329 1.914 0 50 BDAA O=CN1CCN(Cc2cccc(Cl)c2)CC1 19636079 KWSSRSXEJQZJKH-UHFFFAOYSA-N 238.718 1.614 0 50 BDAA COc1ccc(/C=C2/OC(=S)N(C)C2=O)cc1 4471402 HUZBFUHOQXPGCL-JXMROGBWSA-N 249.291 1.810 0 50 BDAA O=C(O)[C@H]1CCCN1Cc1ccccc1 139543 XNROFTAJEGCDCT-LLVKDONJSA-N 205.257 1.736 0 50 BDAA in-vitro CCNC(=O)[C@H]1CC[C@](C)(C(=O)O)C1(C)C 19094380 KUBXPGRPHGZSAH-PRHODGIISA-N 227.304 1.650 0 50 BDAA in-vitro O=C1NCCc2cc(Cl)nc(Cl)c21 1857786288 AAABRPMPSVUIQV-UHFFFAOYSA-N 217.055 1.674 0 50 BDAA Cc1ccc(CN2C[C@H](N)C3(CCC3)C2)nc1 1875272561 GMROEXCTJBPHLB-ZDUSSCGKSA-N 231.343 1.703 0 50 BDAA CCn1c(O)nnc1[C@H]1NCC[C@@H]1C1CC1 1857528371 PAKXGQHLFVXVFL-BDAKNGLRSA-N 222.292 1.064 0 50 BDAA C[C@H]1CCCN(Cc2ccnc(N)c2)[C@H]1C(=O)O 263030362 GWEKOTPHEOCZMR-JOYOIKCWSA-N 249.314 1.349 0 50 BDAA Cc1cc(=N)[nH]c(SCCc2cnoc2)n1 629103394 GQSJFSLTBAPDGK-UHFFFAOYSA-N 236.300 1.520 0 50 BDAA O=C(Nc1cncc(-c2cc[nH]n2)c1)C1CC1 2325800636 ZDCQBFASBCARPX-UHFFFAOYSA-N 228.255 1.820 0 50 BDAA CC(C)[C@@H]1CCC(=O)C[C@@H]1OCC(=O)O 392921 PPPCNBYRWDHKNV-UWVGGRQHSA-N 214.261 1.481 0 50 BDAA O=C1CSC2=NCN(c3ccccc3)CN12 1020857 RHYYCQIWPPQUBO-UHFFFAOYSA-N 233.296 1.353 0 50 BDAA Cc1ccc(NC(=O)C(=O)NC2CCCC2)cc1 2961578 DJRVKTSDEROBDT-UHFFFAOYSA-N 246.310 1.992 0 50 BDAA NCCc1c(O)n[nH]c1-c1ccccc1 4235062 PLMQLLKCHZBBGZ-UHFFFAOYSA-N 203.245 1.284 0 50 BDAA c1ccc(Cn2nnc(-c3ccncc3)n2)cc1 4770680 QZKNKHPCDZAIAO-UHFFFAOYSA-N 237.266 1.783 0 50 BDAA CCCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 4008400 NDNBJQKWRCYCID-UHFFFAOYSA-N 219.244 1.595 0 50 BDAA NC(=S)c1ccc(C(F)(F)F)nc1 154404 PDBGSSVKKHIEBN-UHFFFAOYSA-N 206.192 1.735 0 50 BDAA in-vitro Cc1ccc(NC(=O)N2CCC(=O)N2)cc1 1395499 COGQOZBEXNPTGS-UHFFFAOYSA-N 219.244 1.264 0 50 BDAA NC[C@@H]1CCCC[C@@H]1N[C@H]1CCC[C@H](CO)C1 261564141 XNCGGGYEBSGQIF-XUXIUFHCSA-N 240.391 1.645 0 50 BDAA C[C@@H]1Cc2cc(C(=O)NC3CC3)ccc2O1 9028945 GRMKZWLGQXHVSL-MRVPVSSYSA-N 217.268 1.902 0 50 BDAA O=C(c1cccnc1)N1CCOCC(F)(F)C1 288884268 IAIVTHMOBDAVAA-UHFFFAOYSA-N 242.225 1.189 0 50 BDAA CC1=CCCN(C(=O)Nc2ccnc(C)n2)C1 333034611 IELGYCZNNKTAGX-UHFFFAOYSA-N 232.287 1.969 0 50 BDAA O[C@H]1CCN(Cc2ncc[nH]2)Cc2ccccc21 374934395 ZXGGEGUFOUQUFV-ZDUSSCGKSA-N 243.310 1.849 0 50 BDAA Cc1cc(CN2CCC[C@@H]2CF)n(C)n1 334935006 BLLYYCTYPJTSAE-SNVBAGLBSA-N 211.284 1.662 0 50 BDAA CCN1CCN(C(=O)OC(C)(C)C)C[C@@H]1C 82666558 AQDAFCXAXXIOCW-JTQLQIEISA-N 228.336 1.948 0 50 BDAA CN(C)CCn1cnc2cc(F)ccc2c1=O 43082551 NIIQNUNZOHQMQT-UHFFFAOYSA-N 235.262 1.097 0 50 BDAA Cc1nn(C)c2nc(Nc3nccn3C)sc12 96136555 DFMADZCUUBLAJL-UHFFFAOYSA-N 248.315 1.815 0 50 BDAA CC(C)n1cnnc1CN(C)C(=O)c1ccc[nH]1 91690986 FBGMJBZXWUGUEO-UHFFFAOYSA-N 247.302 1.459 0 50 BDAA CC1CC(NC(=O)c2ccc(C(=O)O)s2)C1 162757868 QTKFMBNEDJVVNL-UHFFFAOYSA-N 239.296 1.975 0 50 BDAA C[C@@H]1Cc2ccccc2N1C(=O)[C@]1(F)CCNC1 163341655 GCMMLDGCOHMHIJ-YGRLFVJLSA-N 248.301 1.666 0 50 BDAA CC1(C)C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O 257357132 MFVDTGVNNOKWEM-IZOAKFFESA-N 216.280 1.849 0 50 BDAA Cc1cc(C(=O)NCCn2ccnn2)cs1 534676046 BRCXSLKPSBDLSX-UHFFFAOYSA-N 236.300 1.078 0 50 BDAA CC[C@H](NC(=O)CCN(C)C)c1cc(C)ccn1 299780683 KZMMZRRDBIBLNE-LBPRGKRZSA-N 249.358 1.909 0 50 BDAA COc1cccc2ncn([C@H]3CCOC3)c(=O)c12 584900257 RTXKMTIBFDWHNP-VIFPVBQESA-N 246.266 1.367 0 50 BDAA CC(C)Cc1cc(N2C[C@@H]3C[C@]3(CO)C2)ncn1 865711633 PMJLMQDMGZJGTK-SMDDNHRTSA-N 247.342 1.494 0 50 BDAA CCCCc1ncc(CN2C[C@@H](O)[C@H](F)C2)[nH]1 952984857 OHDVDZBGMIZHIU-GHMZBOCLSA-N 241.310 1.267 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@@]2(CCC(=O)N2)C1 72194310 KDEWBRLRCKHABS-LBPRGKRZSA-N 240.303 1.276 0 50 BDAA in-vitro C=CC(=O)N1C[C@H](O)CC2(CCCC2)C1 1776004972 VDOPINRWWZYKQZ-SNVBAGLBSA-N 209.289 1.326 0 50 BDAA C=CC(=O)N1CC(CC2CCOCC2)C1 1335287469 NLWLVWRQQXAIPB-UHFFFAOYSA-N 209.289 1.448 0 50 BDAA Fc1ccc2c(c1)C1(CCNCC1)CN2 79032899 TVFGWSVHUUTITG-UHFFFAOYSA-N 206.264 1.872 0 50 BDAA in-vitro C=CC(=O)NCCc1nccn1CC(F)(F)F 408525939 UGJDZWNSRGNBME-UHFFFAOYSA-N 247.220 1.290 0 50 BDAA CC(=O)Oc1cccnc1Br 394176 KBAUPWCLRRXCFP-UHFFFAOYSA-N 216.034 1.769 0 50 BDAA in-vitro C[C@@H]1C[C@H](C(=O)O)CN(C(=O)OC(C)(C)C)C1 114494294 BPUPMHVBVYPFDZ-BDAKNGLRSA-N 243.303 1.964 0 50 BDAA in-vitro C[C@H]1CCCC[C@@H]1OCC(=O)N[C@H](C)C(=O)O 237547791 ZEFLAYZRCCYHTE-AEJSXWLSSA-N 243.303 1.171 0 50 BDAA Cc1cccc(CN2CCN[C@H](C)C2=O)c1 16944354 BJTCKRDDGJDCAD-LLVKDONJSA-N 218.300 1.315 0 50 BDAA in-vitro CNC(=O)c1cncc(Br)c1 26522766 QHORMANADMCWSL-UHFFFAOYSA-N 215.050 1.204 0 50 BDAA in-vitro NC(=O)[C@@H]1CC(=O)N(c2ccccc2Cl)C1 12404668 QBYMWCJELRJYJA-SSDOTTSWSA-N 238.674 1.178 0 50 BDAA CCNS(=O)(=O)Cc1ccc(Cl)cc1 14291422 SDPJJFQWVSSQEI-UHFFFAOYSA-N 233.720 1.779 0 50 BDAA COc1ccc(C=O)cc1CN1CCOCC1 19701705 YHRYKKIGMYJYLB-UHFFFAOYSA-N 235.283 1.340 0 50 BDAA O=C1CC[C@]2(c3ccccc3)NCCCN12 19947314 VXKUXARBYXJFRT-ZDUSSCGKSA-N 216.284 1.455 0 50 BDAA CC(C)(C)OC(=O)n1cnc(/C=C/C(=O)O)c1 5313974 BGNMSJBSPKDGNR-SNAWJCMRSA-N 238.243 1.764 0 50 BDAA Cc1ccc(-n2nc(C(=O)O)nc2C)cc1 21948248 XHFNOIFAKRXWAA-UHFFFAOYSA-N 217.228 1.582 0 50 BDAA in-vitro c1cc(-c2noc3c2CNCC3)ccn1 142568461 IEJLORGVCJIALV-UHFFFAOYSA-N 201.229 1.382 0 50 BDAA CCc1ccc(C(=O)N2CCOCC2)s1 13331097 QKXICAHMAFTVDH-UHFFFAOYSA-N 225.313 1.783 0 50 BDAA CCOC(=O)N1CCN([C@@H]2CC[C@@H](C)C2)CC1 215999 OWVOYDCGWMWYSR-VXGBXAGGSA-N 240.347 1.949 0 50 BDAA CCCN1CC[C@@H](Nc2cc(C#N)ccn2)C1 389446928 PFWHGYIYZGZBFG-GFCCVEGCSA-N 230.315 1.849 0 50 BDAA O=C(c1cc[nH]n1)N1CCC[C@@]2(C1)OC[C@@H]1C[C@@H]12 2325782899 MEVXRWLGOUYOLS-KWBADKCTSA-N 247.298 1.051 0 50 BDAA O=C(O)[C@H](c1ccccc1F)n1cccn1 2325712092 IYPYKNWZDHUOPZ-JTQLQIEISA-N 220.203 1.696 0 50 BDAA O=S(=O)(Nc1cccnc1)c1ccccc1 34140 UFVHQLOWDFKPIU-UHFFFAOYSA-N 234.280 1.882 0 50 BDAA Fc1ccc(NC(=S)N2CCOCC2)cc1 46177 ZXRLPXAHXOCANL-UHFFFAOYSA-N 240.303 1.855 0 50 BDAA CNC(=S)Nc1ccc(C(=O)O)cc1 378220 CKBJZCSRMLXJKT-UHFFFAOYSA-N 210.258 1.301 0 50 BDAA CCOC(=O)c1cn(C)c2ccccc2c1=O 1459817 YWXSZQRCUSJNGK-UHFFFAOYSA-N 231.251 1.715 0 50 BDAA O=C1N=C2C=CC=CN2C12Cc1ccccc1C2 1491487 QZWYXEBIQWJXAR-UHFFFAOYSA-N 236.274 1.848 0 50 BDAA investigational CCCNS(=O)(=O)c1ccc(F)c(OC)c1 8480441 SOULPKPNMSBMIW-UHFFFAOYSA-N 247.291 1.523 0 50 BDAA C[C@@]1(NC(=O)OCc2ccccc2)CCNC1 59912945 RHHCLMKILIIQLR-CYBMUJFWSA-N 234.299 1.665 0 50 BDAA C[C@@H]1[C@H](CN)CCN1C(=O)OC(C)(C)C 107155217 ZEGUGBZHMDGDJD-BDAKNGLRSA-N 214.309 1.591 0 50 BDAA CCc1noc(CCNc2nc(C)cc(C)n2)n1 65452740 DBDSQFFSJNOSDN-UHFFFAOYSA-N 247.302 1.693 0 50 BDAA O=C(NCc1ccc(CO)cc1)C(F)(F)F 22060802 BRPKWGMIAIWOJL-UHFFFAOYSA-N 233.189 1.357 0 50 BDAA in-vitro COc1nc(-c2cnn3ccccc23)ncc1F 118701315 KIBBHSYFRYRGHE-UHFFFAOYSA-N 244.229 1.939 0 50 BDAA Cc1cc2c(c(-c3cnccn3)c1)O[C@@H](CN)C2 67966416 HPQIXPMPSYCBSE-LLVKDONJSA-N 241.294 1.714 0 50 BDAA CCC1(CC)C(=O)N(C)C(=O)N=C1N(C)C 190985 LAEUTSXLNRWGPZ-UHFFFAOYSA-N 225.292 1.345 0 50 BDAA biogenic O=C1Nc2cc(O)c(Br)cc2C1=O 307333120 CQWQAWKRPSQAMJ-UHFFFAOYSA-N 242.028 1.290 0 50 BDAA O=c1[nH]c(-c2ccccc2F)nc2c1CCNC2 77538313 BWYANZVIBREXLS-UHFFFAOYSA-N 245.257 1.222 0 50 BDAA CN(C)c1ncccc1CNC1CCOCC1 12714638 PQQLQFTULDOFST-UHFFFAOYSA-N 235.331 1.416 0 50 BDAA CC[C@@H]1OCC[C@H]1NC(=O)c1ccsn1 333796880 YXJBGDCGGIJQJY-APPZFPTMSA-N 226.301 1.440 0 50 BDAA Cc1cc(C)c(C(=O)N2CC[C@H](N)C[C@@H]2C)o1 237517579 YFKPPSJVVDEMGF-ONGXEEELSA-N 236.315 1.848 0 50 BDAA CC(C)S(=O)(=O)c1ccc(F)cc1N 39320774 VLCOVUAWNJGWQH-UHFFFAOYSA-N 217.265 1.590 0 50 BDAA COc1ncc(C)cc1NC(=O)Nc1cn[nH]c1 174993935 DNADPKKMSDGKDJ-UHFFFAOYSA-N 247.258 1.766 0 50 BDAA O[C@@]1(C(F)F)CCN(Cc2ccco2)C1 336207028 FYQXNTYRMXPLIL-JTQLQIEISA-N 217.215 1.482 0 50 BDAA O=c1cc(C2CCC2)ncn1Cc1cnns1 287412353 CKQBSMHAZFRIGY-UHFFFAOYSA-N 248.311 1.411 0 50 BDAA O=C(O)C[C@H]1COCCN1Cc1ccsc1 72167363 LNIRMTLLAVQUMT-JTQLQIEISA-N 241.312 1.424 0 50 BDAA C[C@]12CCN(Cc3cc[nH]n3)C[C@@H]1C2(F)F 292765571 JXJMUMMJUNJTCD-UWVGGRQHSA-N 227.258 1.887 0 50 BDAA N[C@@H]1Cc2ccc(Br)cc2NC1=O 238600365 NMRXSNNIBZXOCM-SSDOTTSWSA-N 241.088 1.271 0 50 BDAA Cc1c(NC(=O)N[C@H]2CCSC2)cnn1C 96130651 BPRYKHFQAZGDRH-QMMMGPOBSA-N 240.332 1.356 0 50 BDAA C[C@H](N[C@@H]1C[C@@H](O)C1(C)C)c1cc2n(n1)CCC2 333935725 JUGXRVGOVFEFRK-ZWKOPEQDSA-N 249.358 1.639 0 50 BDAA N[C@H](Cc1ccc(C(F)F)cc1)C(=O)O 116924543 WAAULDXYXPJAKD-MRVPVSSYSA-N 215.199 1.579 0 50 BDAA O=C(CCCn1cccc1)N1CCC[C@@H]1CO 275097076 BIDVJVPEKGMRCS-GFCCVEGCSA-N 236.315 1.252 0 50 BDAA CNc1nc(N2CCC[C@@H](C)C2)ncc1F 725272355 PHXRADKFDMTGEN-MRVPVSSYSA-N 224.283 1.894 0 50 BDAA CCCOC[C@H]1CCN(C(=O)c2cnc[nH]2)C1 584889696 JZPMGDUZTOTTER-JTQLQIEISA-N 237.303 1.298 0 50 BDAA C[C@@H](C(=O)N1CCc2[nH]ccc(=O)c2C1)C1CC1 1875273732 QCCMEDPMOHAGMP-SECBINFHSA-N 246.310 1.306 0 50 BDAA Cc1nccc(N2CCNC(=O)CC2)c1Cl 1875275464 XVLGPCMKVCWOCO-UHFFFAOYSA-N 239.706 1.370 0 50 BDAA C=CC(=O)Nc1ccnn1C[C@H]1CCOC1 888093258 YXCIVXWRPMJURY-SECBINFHSA-N 221.260 1.044 0 50 BDAA CC(=O)Nc1ncc(F)cc1Br 38537130 GGDXFTPHNXSROV-UHFFFAOYSA-N 233.040 1.942 0 50 BDAA in-vitro CS[C@H](C)CC(=O)N1[C@H]2CCNC[C@H]1CC2 567052074 MFHKXXJWMZEJHZ-GMTAPVOTSA-N 242.388 1.481 0 50 BDAA COc1ccccc1NC(=O)/C=C/C(=O)O 48081 HGLMERMZXFKZOL-VOTSOKGWSA-N 221.212 1.275 0 50 BDAA Cc1cnc(CNC(=O)[C@@H]2CC=CCC2)cn1 1857688547 OWNWINNVWHNMSK-LLVKDONJSA-N 231.299 1.758 0 50 BDAA CC(C)c1nccc(N2CCn3cnnc3C2)n1 408301135 OKUPMOIYWOSWDD-UHFFFAOYSA-N 244.302 1.212 0 50 BDAA CC(=O)c1ccc(S(=O)(=O)O)cc1 2166812 ACPXHHDRVABPNY-UHFFFAOYSA-N 200.215 1.136 0 50 BDAA in-vitro CCN1CCO[C@H](CN)[C@H]1c1ccccc1 238853081 IHYHVOPKIDYLEC-CHWSQXEVSA-N 220.316 1.407 0 50 BDAA COC(=O)[C@H]1CCCC[C@H]1C(=O)OC 12417683 AIACXWOETVLBIA-OCAPTIKFSA-N 200.234 1.139 0 50 BDAA in-vitro CC[C@@]12C[C@@H]1CN(c1nc(N)nc3[nH]cnc13)C2 1800414392 QNOIMMUILXOMNV-KRTXAFLBSA-N 244.302 1.171 0 50 BDAA CC[C@]12C[C@H]1CN(C(=O)c1cnc(C)nc1O)C2 1800409401 FXCXLKMXKAAAMC-TVQRCGJNSA-N 247.298 1.363 0 50 BDAA C=CC(=O)NC[C@@H]1CCO[C@H](C(C)C)C1 1262555671 CUEQISLODCCXEL-MNOVXSKESA-N 211.305 1.740 0 50 BDAA O=C(C[C@@H]1C=CCC1)N(CCO)Cc1ncc[nH]1 1704315609 MBYOHVSTHXSWRW-LLVKDONJSA-N 249.314 1.087 0 50 BDAA Cc1ccc2c(c1)N(C(=O)C1(C(=O)O)CC1)CC2 154903195 PTTVFJHWYJXDNQ-UHFFFAOYSA-N 245.278 1.749 0 50 BDAA C[C@@H]1CN(C(=O)c2ccncc2)C[C@@H](C)O1 1053724 JLMUOLDNTODLMT-NXEZZACHSA-N 220.272 1.331 0 50 BDAA COc1ccc(Cn2nc(O)ccc2=O)cc1 1772715762 KACKFVWZCXHHQM-UHFFFAOYSA-N 232.239 1.006 0 50 BDAA O=C(N[C@H]1C[C@@H](C(=O)O)C1)OCc1ccccc1 100030709 OBTCPLYMKZBZTO-XYPYZODXSA-N 249.266 1.776 0 50 BDAA OCc1cc(OC(F)F)c(Cl)cn1 307620139 APRPOQPZQXBVLM-UHFFFAOYSA-N 209.579 1.829 0 50 BDAA O=C(O)[C@@H]1CC(=O)N(c2ccc(F)c(F)c2)C1 3104988 ZONVRPYTUSSRDE-ZCFIWIBFSA-N 241.193 1.402 0 50 BDAA in-vitro O=C(Cc1cccc(C(=O)O)c1)NOCC1CC1 911812126 YTSSLGLFZZKQBC-UHFFFAOYSA-N 249.266 1.385 0 50 BDAA COc1ccc(Cl)cc1NS(C)(=O)=O 29502 FPIRAFIXJWRGIJ-UHFFFAOYSA-N 235.692 1.720 0 50 BDAA O=C1Nc2ccccc2[C@@]1(O)c1ccccc1 83563 CYPJCGXWLXXEHL-AWEZNQCLSA-N 225.247 1.875 0 50 BDAA COC(=S)NC(=O)Cc1ccccc1Cl 210260 BOFLJDMYYVWKRT-UHFFFAOYSA-N 243.715 1.930 0 50 BDAA Cc1ccccc1Cn1cc[n+](C)c1C 281334 XYQNVKXHDFRSSH-UHFFFAOYSA-N 201.293 1.978 0 50 BDAA CC(C)N1CC[C@@H](Nc2ccccc2)N1C=O 282679 ZIHZBIAQVPJQJI-ZDUSSCGKSA-N 233.315 1.912 0 50 BDAA CCC(=O)N(NC(N)=S)c1ccccc1 611241 UWHXMEXMRDFERI-UHFFFAOYSA-N 223.301 1.178 0 50 BDAA CC(C)c1ccc(NC(=O)C(N)=O)cc1 2864966 VBIRCIJFFIQMKE-UHFFFAOYSA-N 206.245 1.234 0 50 BDAA O=C1c2cc3c(cc2O[C@@H]2CCCN12)OCCO3 3959449 RQEPVMAYUINZRE-GFCCVEGCSA-N 247.250 1.412 0 50 BDAA in-vivo CCn1nnnc1NCc1ccccc1Cl 8340153 DKEGLQUTMWCKHF-UHFFFAOYSA-N 237.694 1.959 0 50 BDAA CCc1c(O)nc(S)n([C@@H](C)CC)c1=O 104483681 UVDMRSMTCAKJGM-LURJTMIESA-N 228.317 1.771 0 50 BDAA Cc1n[nH]c(C)c1CCNCc1ccco1 51756145 VGRZICCDSVJTIZ-UHFFFAOYSA-N 219.288 1.952 0 50 BDAA Cc1cc(-c2nc(C(C)(C)C)no2)nc(N)n1 20472527 RNTVZJMARDDPGY-UHFFFAOYSA-N 233.275 1.715 0 50 BDAA CC[C@@H]1C=CCN1C(=O)c1c(C)cc(C)[nH]c1=O 65370708 TWRLPOOHJKGUCZ-LLVKDONJSA-N 246.310 1.782 0 50 BDAA Cc1cccc(NC(=O)CN2CCOCC2)c1 20387484 FBGVFYLARIGOJS-UHFFFAOYSA-N 234.299 1.266 0 50 BDAA O=S(=O)(C1CC1)N1CCc2ccsc2C1 121723629 VQBOIIUOMPUDJC-UHFFFAOYSA-N 243.353 1.598 0 50 BDAA Cn1c(NCc2cccnn2)nc2ccccc21 236100085 ONSRTGXEMHIMIU-UHFFFAOYSA-N 239.282 1.975 0 50 BDAA CCN[C@H](C)Cc1ccc2c(c1)OCO2 403024 PVXVWWANJIWJOO-SECBINFHSA-N 207.273 1.956 0 50 BDAA biogenic,in-man CC(=O)Oc1ccc(C=O)cc1OC(C)=O 1440527 WYHMNJKAVNPOOR-UHFFFAOYSA-N 222.196 1.350 0 50 BDAA biogenic,in-vitro COC(=O)c1ccc2cc(O)ccc2n1 34455417 JLJVETNNBYVBKA-UHFFFAOYSA-N 203.197 1.727 0 50 BDAA c1cn(C[C@@H]2CCCO2)c(-c2c[nH]cn2)n1 82134901 ZMQWMFXWUUGMET-VIFPVBQESA-N 218.260 1.452 0 50 BDAA COC(=O)c1ccc(N)nc1C(F)(F)F 238393212 RVBHWULALOWLPC-UHFFFAOYSA-N 220.150 1.469 0 50 BDAA CC(C)CN(CC(=O)O)CC(=O)OC(C)(C)C 141182824 JDXGIYHGJAJPJH-UHFFFAOYSA-N 245.319 1.371 0 50 BDAA COc1ccnc(N2CC(C)(C)[C@@](C)(O)C2)n1 91966640 WBUVFPCKZGYHCY-LBPRGKRZSA-N 237.303 1.082 0 50 BDAA COC(=O)[C@@H]1CSC2(CCCC2)N1 95221288 CEHTUQBCPXHMGP-ZETCQYMHSA-N 201.291 1.135 0 50 BDAA CN(C)c1cc(NC(=O)CC(F)(F)F)ncn1 298603160 JXLNTYXBSDTEDN-UHFFFAOYSA-N 248.208 1.434 0 50 BDAA CC(C)c1occc1C(=O)N[C@H](C)C(=O)O 263193012 TVTCARMMRSBLLD-SSDOTTSWSA-N 225.244 1.606 0 50 BDAA CO[C@H](C)C1CN(C(=O)OC(C)(C)C)C1 261508409 SBZMUAXRAALHFD-MRVPVSSYSA-N 215.293 1.888 0 50 BDAA O=C(NO[C@@H]1CCOC1)[C@H]1CCc2ccccc21 1875280622 CGIRXOSMJPNFKN-YPMHNXCESA-N 247.294 1.553 0 50 BDAA O=C(C=C1COC1)OCc1ccccc1 74938380 HHQLRHRBQDOIQS-UHFFFAOYSA-N 204.225 1.686 0 50 BDAA in-vitro C[C@@]1(NC(=O)c2ccncn2)CCO[C@@H]1C1CC1 275020738 IIDQSPPUBCPXNF-DGCLKSJQSA-N 247.298 1.164 0 50 BDAA O=C(c1[nH]nc2c1CCCC2)N1CCCCO1 170603949 GYNLEBDESWMVNX-UHFFFAOYSA-N 235.287 1.456 0 50 BDAA Cc1nnnn1C[C@@H](O)c1cccc(Cl)c1 193414199 CZMXUBAUZMCLOZ-SNVBAGLBSA-N 238.678 1.369 0 50 BDAA COc1cc(Br)c(O)c(C=O)c1 153448 BSLKYCQDKAAGGV-UHFFFAOYSA-N 231.045 1.976 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CC[C@]2(C1)OCC[C@H]2O 110915322 HJHRVJQXPJUTBU-BXKDBHETSA-N 243.303 1.147 0 50 BDAA Nc1nc(Cl)c(C=O)c(N2CCCC2)n1 12505570 JGCLUZSQORFOMJ-UHFFFAOYSA-N 226.667 1.125 0 50 BDAA in-vitro CC(=O)N1CC2(CCC2)OC2(CCC2)C1 1875281327 HLYTUGCBMLNWMF-UHFFFAOYSA-N 209.289 1.711 0 50 BDAA Clc1ccc(N2CCSCC2)nn1 32500182 DCKGDNDIGVZXMY-UHFFFAOYSA-N 215.709 1.683 0 50 BDAA in-vitro CC(C)[C@@H](N)C(=O)OCc1ccccc1 35051067 YIRBOOICRQFSOK-LLVKDONJSA-N 207.273 1.713 0 50 BDAA in-vitro Cc1c(CC(=O)O)nnn1-c1ccc(F)cc1 11888231 JDLOOZRHTOVQOM-UHFFFAOYSA-N 235.218 1.342 0 50 BDAA O=C(O)C1CCN(c2nc3ncccc3o2)CC1 14987851 GKYOKNGSKMTPCN-UHFFFAOYSA-N 247.254 1.524 0 50 BDAA Cc1ccccc1NC(=O)CSCCO 2829263 DWVBORWVKUNRGX-UHFFFAOYSA-N 225.313 1.659 0 50 BDAA CCCC(=O)N1CCN(c2ccccn2)CC1 13744900 MVQCDRIPIWRHFG-UHFFFAOYSA-N 233.315 1.530 0 50 BDAA O=C(O)CC[C@@H]1C(=O)Nc2ccccc21 19701876 BFQGSVVUAHHSFU-QMMMGPOBSA-N 205.213 1.587 0 50 BDAA biogenic,in-vitro FC(F)(F)c1cccc(N2CCNCC2)n1 20246573 IAOMYUZAXMFANI-UHFFFAOYSA-N 231.221 1.510 0 50 BDAA in-vitro COCCNC(=O)c1cccc(OC)c1OC 2846557 WIGGIVDJXNTYHA-UHFFFAOYSA-N 239.271 1.080 0 50 BDAA CCOc1ccc(C(=O)O)nc1Cl 5046342 GXZJCFQQJUJZEI-UHFFFAOYSA-N 201.609 1.832 0 50 BDAA COCCN(C)[C@H]1CCC[C@H]1SC 252670791 LSAVTPCOLLMQLE-VHSXEESVSA-N 203.351 1.849 0 50 BDAA C[C@@H](NC(=O)c1ccsc1)c1ncnn1C 276397606 BSDOWJXUUREKGC-SSDOTTSWSA-N 236.300 1.368 0 50 BDAA c1ccc2c(c1)SCC[C@H]2NC1=NCCN1 58355129 OMFJDJDOLLZHQK-SNVBAGLBSA-N 233.340 1.772 0 50 BDAA CC(C)OC[C@@H](O)Cn1cnc(C(C)(C)C)n1 310072913 ABWUDYNLGHFNGM-JTQLQIEISA-N 241.335 1.362 0 50 BDAA O=C(c1cn[nH]c1)N1CC[C@H](C2CCOCC2)C1 334310604 GEMXHBKIOBWZEQ-NSHDSACASA-N 249.314 1.298 0 50 BDAA Clc1ccc(N2C[C@@H]3CC[C@H](C2)N3)nn1 7429 USXYDBGSWSSTGE-OCAPTIKFSA-N 224.695 1.071 0 50 BDAA in-vivo COc1cccc([C@@H]2N[C@@H](C(=O)O)CS2)c1 40416 TVACMXQCMBZPME-NXEZZACHSA-N 239.296 1.483 0 50 BDAA Nc1c(F)c(F)c(F)c(F)c1C(=O)O 56844 CNSGPAMLXMBLNA-UHFFFAOYSA-N 209.098 1.523 0 50 BDAA CCOc1ccc([C@@](C)(N)C(=O)O)cc1 288938 KDMLGZZVBSGVPE-LLVKDONJSA-N 209.245 1.344 0 50 BDAA COc1ccc(S(=O)(=O)C(F)F)cc1N 2170466 SLIBQMZTHIRSRY-UHFFFAOYSA-N 237.227 1.274 0 50 BDAA O=C(NCCc1ccccc1)[C@H]1CCCO1 6339049 MGHPDKQKQZNGLD-GFCCVEGCSA-N 219.284 1.524 0 50 BDAA CC(C)(C)c1cc(Cn2cnnc2)[nH]n1 65455516 XHQSONHDOUGQNI-UHFFFAOYSA-N 205.265 1.347 0 50 BDAA COC(=O)CN1C[C@H](OC)Cc2ccccc21 282480584 HAMLABRTEDFDGL-LLVKDONJSA-N 235.283 1.237 0 50 BDAA COC[C@@H](C)n1cnc2sccc2c1=O 32561883 IVEPHQDKURBJAW-SSDOTTSWSA-N 224.285 1.665 0 50 BDAA NC[C@@H](CP(=O)(O)O)c1ccc(Cl)cc1 25725600 VSGNGLJPOGUDON-QMMMGPOBSA-N 249.634 1.560 0 50 BDAA in-vivo C[C@H](Nc1c[nH]c(=O)[nH]c1=O)c1ccccc1 4487877 PVIKSBZFUSEAMF-QMMMGPOBSA-N 231.255 1.236 0 50 BDAA C=CC(=O)N1CCN=C(O)[C@H]1c1cccs1 328599163 QCRXNOHEGDIBRG-SNVBAGLBSA-N 236.296 1.774 0 50 BDAA COc1cc(NC(N)=O)c2ncccc2c1 71774250 SQZHJYOYIXQJET-UHFFFAOYSA-N 217.228 1.734 0 50 BDAA CN(CC[C@@H]1CCCCO1)C(=O)c1cnccn1 74599720 JIFAQRQDQCSZTM-NSHDSACASA-N 249.314 1.508 0 50 BDAA CCCOC(=S)SCCC(=O)O 71773001 YCUMSNLTPCDZIQ-UHFFFAOYSA-N 208.304 1.906 0 50 BDAA CCc1nc(CN2CCSCC[C@H]2C)n[nH]1 336327408 FIXLIDYWHJQYOZ-SECBINFHSA-N 240.376 1.695 0 50 BDAA CC(C)(C)OC(=O)N1CCCO[C@H](CO)C1 42684545 WBAQNCJUTMXJTK-VIFPVBQESA-N 231.292 1.005 0 50 BDAA Cc1cc(Cl)cc2c(=O)[nH]c(=O)[nH]c12 149236538 NJSJPERDKZUPDQ-UHFFFAOYSA-N 210.620 1.178 0 50 BDAA CCOC(=O)c1ccc2c(c1)OCC(=O)N2C 259542386 RCLOKMYOGYETHK-UHFFFAOYSA-N 235.239 1.219 0 50 BDAA Cc1cc([C@@H]2CCCN([C@H]3CCOC3=O)C2)n[nH]1 299754191 NPIQCTLZYYEQRN-PWSUYJOCSA-N 249.314 1.213 0 50 BDAA C=CC(=O)N1C[C@]23CCCC[C@@]2(COC3)C1 863971427 SSSVVMBFBLSSLK-STQMWFEESA-N 221.300 1.592 0 50 BDAA C=CC(=O)N1CC(C)(C)[C@H]1c1cnn(C)c1 863971372 QVUQXYQERFHYGL-LLVKDONJSA-N 219.288 1.516 0 50 BDAA CCc1nsc(NCc2cnc(CC)[nH]2)n1 952881893 HPZFWXFGLBSVHR-UHFFFAOYSA-N 237.332 1.998 0 50 BDAA COc1cc(CN(C)c2ncccn2)sn1 952995575 QGXPIVWSUPDPQB-UHFFFAOYSA-N 236.300 1.578 0 50 BDAA COc1ncc(C(=O)O)c(C(F)F)n1 1772716139 RURQSTWOVCKCQN-UHFFFAOYSA-N 204.132 1.121 0 50 BDAA C=CC(=O)NC[C@H](CC)n1nc(C)cc1C 1775997443 IRMHBSCVJLXLIS-NSHDSACASA-N 221.304 1.753 0 50 BDAA Clc1nc(Cl)n([C@H]2CCCO2)n1 49584919 ILQNPZBUICZSGH-SCSAIBSYSA-N 208.048 1.894 0 50 BDAA in-vitro COC(=O)c1ccc2c(c1)[C@@H](N)CCC2 39085476 SJXJNEAOJHBQIZ-NSHDSACASA-N 205.257 1.809 0 50 BDAA in-vitro CC(C)[C@H]1CCCN1C(=O)CCc1c[nH]cn1 280678742 USCYYQBERZQYLZ-GFCCVEGCSA-N 235.331 1.989 0 50 BDAA CCCn1ccnc1CN1C[C@H]2[C@@H](C1)[C@@H]2C(=O)O 217570870 NRZXBGXGJQAZGF-IAZYJMLFSA-N 249.314 1.056 0 50 BDAA Cn1nc(NC(=O)OC(C)(C)C)cc1C(=O)O 196836213 RDGBHWPHTCTABM-UHFFFAOYSA-N 241.247 1.465 0 50 BDAA in-vitro c1cc(-c2nccn2C[C@H]2COCCO2)ccn1 1875249460 UQEGOMTZNOHDQW-LBPRGKRZSA-N 245.282 1.361 0 50 BDAA CC(=O)CC(=O)Nc1ccc(F)c(F)c1 236457 KONWBQBDOHKZAL-UHFFFAOYSA-N 213.183 1.882 0 50 BDAA in-vitro O=CC(=O)c1ccc(Br)cc1 1664834 LWOHGIMAROGMMF-UHFFFAOYSA-N 213.030 1.831 0 50 BDAA in-vitro COc1ccc([C@@H](C(=O)O)N(C)C)cc1 16873044 MLRPRAUQNABPHF-JTQLQIEISA-N 209.245 1.383 0 50 BDAA in-vitro O=C(N[C@H]1[C@@H]2CNC[C@@H]21)C1CCC(F)(F)CC1 250650260 LSUAZIPQJFPGCB-MYJAWHEDSA-N 244.285 1.146 0 50 BDAA O=C(NC[C@H](O)c1cccnc1)c1ccoc1 772501959 KBULSMYKGLHRGK-NSHDSACASA-N 232.239 1.138 0 50 BDAA Cc1cc(=O)[nH]c(Nc2ccc(N(C)C)cc2)n1 13113928 FUAVDVUSICOAKE-UHFFFAOYSA-N 244.298 1.888 0 50 BDAA Cc1ccccc1C[C@H](CC(=O)O)C(=O)O 5009762 WFWVINOHIVDSEV-SNVBAGLBSA-N 222.240 1.713 0 50 BDAA O=C(O)c1ccc(S(=O)(=O)C2CCC2)cc1 161186672 BMDXGDJVWUPVIF-UHFFFAOYSA-N 240.280 1.711 0 50 BDAA NNCc1ccc(OC(F)(F)F)cc1 19277901 TVQQKOLNFGDRKY-UHFFFAOYSA-N 206.167 1.549 0 50 BDAA in-vitro O=C1Nc2c(OC(F)(F)F)cccc2C1=O 22173309 JDVUYYNGNVYMKQ-UHFFFAOYSA-N 231.129 1.720 0 50 BDAA in-vitro C[C@H]1c2ccccc2CN1C1=NCCN1C 1776003649 CDJMIJSGJNHWQK-JTQLQIEISA-N 215.300 1.865 0 50 BDAA COc1ccc(CCn2ccnn2)cc1 128078939 WIKFJYFSEQGXAJ-UHFFFAOYSA-N 203.245 1.529 0 50 BDAA CCCCn1ccc(C(=O)OC)cc1=O 204467580 WDECAAODBGSTAV-UHFFFAOYSA-N 209.245 1.435 0 50 BDAA CCN(CC)CCNc1nc(C)cc(C)n1 150093 KTJAHULDOTXWQZ-UHFFFAOYSA-N 222.336 1.847 0 50 BDAA CNC(=O)Nc1ccccc1NC(=O)NC 289618 INCYWRMYZYGPFA-UHFFFAOYSA-N 222.248 1.189 0 50 BDAA COC(=O)[C@H]1CC(=O)N(c2ccc(C)c(C)c2)C1 313896 PYMAVONUJAAVEB-NSHDSACASA-N 247.294 1.829 0 50 BDAA COCC(=O)NCc1ccc(Cl)cc1 458543 CNZWEOMIGGWKHK-UHFFFAOYSA-N 213.664 1.603 0 50 BDAA COc1ccc(N[C@H]2C=CS(=O)(=O)C2)cc1 1232259 MMHNAFPMTMYROC-JTQLQIEISA-N 239.296 1.418 0 50 BDAA O=C(NCCO)NC12CC3CC(CC(C3)C1)C2 1643992 BBHYFNMMUBVBEX-UHFFFAOYSA-N 238.331 1.247 0 50 BDAA in-vivo CC(C)(C)OC(=O)N1CCc2[nH]nc(O)c2C1 1857104 DTLXVAXCKABFRY-UHFFFAOYSA-N 239.275 1.409 0 50 BDAA CC[C@H]1COCc2nnc(-c3ccccn3)n21 2356170172 YJSBILAFRXWCPE-VIFPVBQESA-N 230.271 1.821 0 50 BDAA COCCN[C@@H]1CCN(C(=O)OC(C)(C)C)C1 8698515 ZBOLNVWIGGSZDE-SNVBAGLBSA-N 244.335 1.232 0 50 BDAA COC(OC)[C@]1(C)NC(=O)c2ccccc2N1 8306531 JEAGXAUBNMIHLO-LBPRGKRZSA-N 236.271 1.177 0 50 BDAA C[C@]12CCC(=O)[C@H]3O[C@@]31CCC21OCCO1 101142019 UJUFLKALLQWXQT-VWYCJHECSA-N 224.256 1.030 0 50 BDAA CC(C)(CO)N1C[C@@H]1C(=O)OCc1ccccc1 55554717 KMFZGKVKVPQUGF-KEKZHRQWSA-N 249.310 1.185 0 50 BDAA Cc1nc(N2CC[C@@H](N)C2)c2ccsc2n1 55281014 FKQNIEBSJZDELG-MRVPVSSYSA-N 234.328 1.537 0 50 BDAA Cc1nn(C)c2c1[C@H](c1ccccn1)CC(=O)N2 65462029 FRXVHBIONNRPBP-VIFPVBQESA-N 242.282 1.598 0 50 BDAA CN(C)c1ncncc1NC(=O)[C@@H]1CC=CCC1 126282005 YXJCGHUZAPVCNY-SNVBAGLBSA-N 246.314 1.837 0 50 BDAA COC(=O)CC(=O)Cc1ccc(F)cc1 35316371 OZELTQPRZKEBGN-UHFFFAOYSA-N 210.204 1.500 0 50 BDAA CC(C)Oc1ccccc1[C@@H](N)CC(=O)O 32919353 AZRVYDVDGLRBJS-JTQLQIEISA-N 223.272 1.948 0 50 BDAA Cc1cc(C)nc(N[C@H]2CCC[C@@H]2N(C)C)n1 517669472 ZEAMKQISYKAMNL-RYUDHWBXSA-N 234.347 1.988 0 50 BDAA Cn1ncnc1S[C@H]1CCCN=C1O 329771969 HDTILWAZDRLVGP-LURJTMIESA-N 212.278 1.026 0 50 BDAA CCC[C@H](C(C)=O)n1nc(C)ccc1=O 71773397 AIYOWRCRUHEWTJ-SNVBAGLBSA-N 208.261 1.482 0 50 BDAA O=C1CC(Cc2ccc3c(c2)OCO3)C1 32236016 AWAOUJUBBHDZRM-UHFFFAOYSA-N 204.225 1.937 0 50 BDAA CC(C)c1nc(CN2C[C@@H](F)C[C@H]2CO)no1 364627458 FNFOMLJYULFERK-IUCAKERBSA-N 243.282 1.098 0 50 BDAA CCS[C@H](C(=O)NC[C@@H](N)CC)C(C)C 449601614 ATFVKGMMXBLOBW-UWVGGRQHSA-N 232.393 1.618 0 50 BDAA C[C@H]1CC[C@]2(CCN(Cc3cnnn3C)C2)C1 336560547 KIMFFOOIDYPXEV-AAEUAGOBSA-N 234.347 1.827 0 50 BDAA CC(C)(CCCCC(C)(C)C(N)=O)C(N)=O 71773113 STJQMIKPGBYCDC-UHFFFAOYSA-N 228.336 1.570 0 50 BDAA O=C(CSc1ccccn1)NCc1cc[nH]n1 222966204 PZTJVTZIHLUOFF-UHFFFAOYSA-N 248.311 1.213 0 50 BDAA c1ccc(CN2CC[C@@H]3NCCC[C@@H]3C2)nc1 160349606 YPLAVRUGFWIQIB-OCCSQVGLSA-N 231.343 1.656 0 50 BDAA COc1ccc(F)c(N[C@H]2CCNC2=O)c1 179049371 XEVUOZKRQYQTGZ-VIFPVBQESA-N 224.235 1.135 0 50 BDAA Cc1cc(-c2cc(OC(C)C)nc(N)n2)n[nH]1 426484408 GVRJCCNNJPSZHU-UHFFFAOYSA-N 233.275 1.545 0 50 BDAA CCOc1ncccc1-c1cnc2ncnn2c1 426652784 ABRGWLPXGIHVAA-UHFFFAOYSA-N 241.254 1.585 0 50 BDAA COc1cc(F)ccc1N[C@@H]1CCNC1=O 178991114 DAKUXUCWVWOCIU-SECBINFHSA-N 224.235 1.135 0 50 BDAA O=C(O)[C@@H]1CCCCN1C(=O)C1[C@@H]2CCC[C@@H]12 161830343 LHTRFIWQVCUUFU-BBBLOLIVSA-N 237.299 1.498 0 50 BDAA CC(=O)Nc1ccc([S@@](=O)O)cc1Cl 146176761 MJBHTMYCZXQFJA-UHFFFAOYSA-N 233.676 1.879 0 50 BDAA NNc1ncc(Br)cc1Cl 146293920 IYGAESOPIUEMRW-UHFFFAOYSA-N 222.473 1.783 0 50 BDAA NC(=O)c1nccc(C(F)(F)F)c1Cl 143078185 HOGIWLVOUDALJR-UHFFFAOYSA-N 224.569 1.853 0 50 BDAA CCCc1cncnc1N1C[C@H](CCC)[C@@H](N)C1 92081603 JDNUNZKNAQIWAM-STQMWFEESA-N 248.374 1.993 0 50 BDAA CCOc1cncc(CN[C@@H]2CCC[C@H]2O)c1 621360476 YWEUGQSXGYPDLX-CHWSQXEVSA-N 236.315 1.483 0 50 BDAA Nc1nc2cc[nH]c2cc1Br 253400185 KWMNCAVOUYPKNE-UHFFFAOYSA-N 212.050 1.908 0 50 BDAA NC[C@H]1Cc2c(F)ccc(-c3ncccn3)c2O1 299776381 KGKIHKJIRGXVFP-MRVPVSSYSA-N 245.257 1.545 0 50 BDAA O=c1c2ncccc2ncn1C[C@@H]1CCCOC1 584896481 PCMVMYKDAICJPC-JTQLQIEISA-N 245.282 1.218 0 50 BDAA CCc1nnc(CN(C)CCc2nccn2C)o1 670452005 FHRVJDNQBHFAJH-UHFFFAOYSA-N 249.318 1.040 0 50 BDAA O=C1CC[C@@H](c2cnc(C(=O)O)nc2)C1 675069155 CHHAMJAWTCITQA-ZCFIWIBFSA-N 206.201 1.011 0 50 BDAA C[C@H](O)[C@@H]1CN(Cc2ccccc2)CCO1 165049106 RDPBSGJIEIFTMG-AAEUAGOBSA-N 221.300 1.268 0 50 BDAA CCOCC(=O)c1nc(C(=O)O)cs1 757124710 OCNDYGOFKCJQHY-UHFFFAOYSA-N 215.230 1.061 0 50 BDAA COc1nn(CC(F)F)cc1NC(C)=O 1875321432 IEOPUFZOOSXGDM-UHFFFAOYSA-N 219.191 1.115 0 50 BDAA C=CC(=O)N1CCC2(CC(OCC)C2)C1 952884536 IGECLENXXRLTQV-UHFFFAOYSA-N 209.289 1.590 0 50 BDAA CCC(CC)CCn1cc(C(N)=O)cn1 888096083 RRKQPPDOBOKFMJ-UHFFFAOYSA-N 209.293 1.808 0 50 BDAA CS(=O)(=O)c1ccc(C=O)cc1F 44790277 ATFKDQOGYYWXIY-UHFFFAOYSA-N 202.206 1.042 0 50 BDAA in-vitro NC[C@@H]1CCCN(Cc2ccccc2)C1 54954893 BYNIUBOJBWXZCC-ZDUSSCGKSA-N 204.317 1.857 0 50 BDAA in-vitro COc1cccc(Cl)c1CC(=O)O 88190193 DVHQMZULSWDQIF-UHFFFAOYSA-N 200.621 1.976 0 50 BDAA in-vitro CC[C@H]1OCCC[C@H]1C(=O)NCc1ncc[nH]1 277559223 VMHNDSOLCHBCOG-NXEZZACHSA-N 237.303 1.231 0 50 BDAA C[C@@H]1CC[C@H]2[C@H](CCCN2CC(=O)O)C1 169988062 LHKUHVNVIRULBI-MXWKQRLJSA-N 211.305 1.972 0 50 BDAA C1CCN(C[C@@H]2CCCN2C[C@@H]2CCOC2)C1 170623263 AKKCFUTZPKSJLU-KBPBESRZSA-N 238.375 1.583 0 50 BDAA COCCC(C)(C)C(=O)N1CCCCO1 170603937 KFIFXIUJINICHL-UHFFFAOYSA-N 215.293 1.603 0 50 BDAA CC(C)(C)OC(=O)NC[C@@]1(C(=O)O)CCCO1 716192036 LVIXTCGVNTUYFM-LLVKDONJSA-N 245.275 1.145 0 50 BDAA Cc1cc(C(=O)N[C@H]2CCCC[C@@H]2F)on1 713845585 CXQCTZQBLMWESZ-IUCAKERBSA-N 226.251 1.994 0 50 BDAA C[C@@H](NC(=O)c1ccc[nH]1)C(C)(F)F 335470780 LPCWVROLSHPOIE-ZCFIWIBFSA-N 202.204 1.788 0 50 BDAA C[C@H]1CCCN1C(=O)c1cc2n(n1)CCCC2 336220216 DDHUICFUQKBETP-JTQLQIEISA-N 233.315 1.844 0 50 BDAA CC(C)(C)OC(=O)c1ccc(N)c(N)c1 34405861 PSXWMTJULZJDAI-UHFFFAOYSA-N 208.261 1.806 0 50 BDAA in-vitro O=C(O)Cc1n[nH]c2ccc(Cl)cc12 35569844 OIQMRQZOCUNAIN-UHFFFAOYSA-N 210.620 1.843 0 50 BDAA in-vitro CC(C)C(=O)Nc1ccc2c(c1)n(C)c(=O)n2C 12381943 YLVKYYNHMMKSFR-UHFFFAOYSA-N 247.298 1.472 0 50 BDAA COc1ccc([C@@H]2NCCc3[nH]cnc32)cc1 4637222 UOPHZIRDFPECOW-LBPRGKRZSA-N 229.283 1.653 0 50 BDAA biogenic,in-vitro O=C(O)c1cn(-c2ccc(F)cc2)cn1 12404851 SOGAKFHVIAQANZ-UHFFFAOYSA-N 206.176 1.710 0 50 BDAA in-vitro CSc1nc(N)nc(C(C)(C)F)n1 135767697 XUNFRPAQSZNIFJ-UHFFFAOYSA-N 202.258 1.380 0 50 BDAA in-vitro c1cncc(-c2noc([C@@H]3CCCCN3)n2)c1 19233008 SOADWPCYWPCEDK-JTQLQIEISA-N 230.271 1.946 0 50 BDAA in-vitro CC(C)(C)C(=O)N1CC[C@@](CF)(C(=O)O)C1 1875291844 NKHOWBACYBRVFJ-NSHDSACASA-N 231.267 1.305 0 50 BDAA O=C(O)c1ccoc1CNC(=O)C1CC1 1875276930 OGKBIWGORHWSRV-UHFFFAOYSA-N 209.201 1.004 0 50 BDAA CC[C@H]1CNC(=O)c2cc(Br)cn21 1857778550 VRUSBWFRCWCFFH-ZETCQYMHSA-N 243.104 1.945 0 50 BDAA Cc1cc(C)n(CCC(=O)Nc2cc(C)on2)n1 12420495 HHJPTZLNMHDAOD-UHFFFAOYSA-N 248.286 1.825 0 50 BDAA Cc1cc(C)c(CNC(=O)[C@@H]2C=CCN2)c(C)c1 534631126 BNRAILBVWJBKDW-AWEZNQCLSA-N 244.338 1.756 0 50 BDAA CN(c1nccc2occc12)C1CC(N)C1 333063250 BIQYQXZFCYUGLW-UHFFFAOYSA-N 217.272 1.754 0 50 BDAA Cc1ccc(N2C(=O)CC(=O)NC2=S)c(C)c1 170698 XJYFURXFFISHJN-UHFFFAOYSA-N 248.307 1.441 0 50 BDAA Cc1ccccc1OC[C@H](C)OC(N)=O 2000682 QFQQCSOIKYRSMA-VIFPVBQESA-N 209.245 1.858 0 50 BDAA CCCc1nnc2sc(-c3cnccn3)nn12 6661560 IJAUKHHWULGAJC-UHFFFAOYSA-N 246.299 1.595 0 50 BDAA CCc1nnc(NC(=O)[C@H]2CCCO2)s1 8076145 KKBVPDRSYCAPEU-ZCFIWIBFSA-N 227.289 1.218 0 50 BDAA O=C(O)CCc1nc2ccccc2nc1O 8861082 HROJWOXFEZYMGL-UHFFFAOYSA-N 218.212 1.353 0 50 BDAA in-vitro C[C@@H](C(=O)Nc1nccs1)N1CCCCC1 9096031 IAKYTPIAKQVLMH-VIFPVBQESA-N 239.344 1.956 0 50 BDAA CCOc1ccc2cc(C=O)c(=O)[nH]c2c1 9438745 CYTKPGMPOSVASD-UHFFFAOYSA-N 217.224 1.739 0 50 BDAA CONC(=O)C(=O)Nc1cccc(Cl)c1F 134762601 JLRUPKRTPGSKIJ-UHFFFAOYSA-N 246.625 1.095 0 50 BDAA C[C@H](NC[C@H]1CCCCO1)[C@H](C)n1cccn1 248207473 BSMBSVRSKVHRJM-RWMBFGLXSA-N 237.347 1.991 0 50 BDAA COCC(=O)N1C[C@@H](C)C(=O)Nc2ccccc21 21793275 IFEUMOVUNDCURW-SECBINFHSA-N 248.282 1.254 0 50 BDAA O=C1CC[C@@H](c2nc(-c3ccsc3)no2)CN1 20537837 LQFNZDIQPGPMPL-SSDOTTSWSA-N 249.295 1.792 0 50 BDAA OC[C@H]1C[C@@H](O)CCN1Cc1ccccc1 117385359 RWRUUJIGSSPHBC-OLZOCXBDSA-N 221.300 1.004 0 50 BDAA O=C(O)Cn1ccnc1[C@@H](O)c1ccccc1 22204006 GLUOIBYUJXHDCR-NSHDSACASA-N 232.239 1.049 0 50 BDAA CCn1cc(C(=O)Nc2cc(C)on2)cn1 371570 BOPLDFNLSKYJSN-UHFFFAOYSA-N 220.232 1.452 0 50 BDAA Cc1cc(NC(=O)NCCc2cncn2C)on1 153027259 RRTADDSXGMDHQJ-UHFFFAOYSA-N 249.274 1.081 0 50 BDAA Cc1nnc(COc2cccc3c2OCCO3)o1 331884617 CUCZRYAFLBXYPM-UHFFFAOYSA-N 248.238 1.728 0 50 BDAA O=C(Cc1ccsc1)N1CC(CF)C1 335223873 XHAADTUWQMEZGP-UHFFFAOYSA-N 213.277 1.719 0 50 BDAA C[C@@H]1C[C@@H](NC(=O)N2CCC=C(F)C2)CO1 335349098 DVVBDFPIOPZVFF-PSASIEDQSA-N 228.267 1.433 0 50 BDAA CC1(C)C[C@@H]1C(=O)N[C@@H]1CC[C@H](C(=O)O)C1 262198018 ZQUXKHDTKSFNHO-DJLDLDEBSA-N 225.288 1.402 0 50 BDAA CC(=O)c1ccc(C(=O)N2CCC2)c(F)c1 335958961 IWNXKYUARUKQJH-UHFFFAOYSA-N 221.231 1.874 0 50 BDAA O=C([C@@H]1C[C@@]12CCNC2)N1CCC2(CCC2)C1 336596950 CYFUAPKBLYCFLB-SMDDNHRTSA-N 234.343 1.389 0 50 BDAA Cc1cc(-c2cncnc2)cnc1-n1cnnc1 426386996 BNCUSYONLVUVRY-UHFFFAOYSA-N 238.254 1.428 0 50 BDAA O=S1(=O)C[C@H]2[C@H]3C=C[C@H]([C@H]2C1)[C@@H]1C=C[C@@H]31 247355891 XVHVDAARNKCOKB-IXJGYNTHSA-N 222.309 1.265 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2C[C@H]1CC[C@H]2N 259397820 BYSRAGCGOQPDAF-OPRDCNLKSA-N 226.320 1.733 0 50 BDAA NC(=O)c1ccc2cc(C(=O)O)cnc2c1 261507095 FFWFJFXJLZAEIX-UHFFFAOYSA-N 216.196 1.032 0 50 BDAA CCc1[nH]nc2c1CN(Cc1nccs1)CC2 823545274 JLCOLOBHGMOGRC-UHFFFAOYSA-N 248.355 1.987 0 50 BDAA CO[C@H]1CCN(C(=O)c2cnc(C)c(C)c2)C1 584894192 RBOBMKJHHIFDTL-LBPRGKRZSA-N 234.299 1.559 0 50 BDAA Cn1nc(C(=O)N[C@H]2C[C@]2(C)C2(C)CC2)cc1N 1875392378 GFZQNLUOIGDWQO-ZANVPECISA-N 248.330 1.311 0 50 BDAA Cc1cc(-c2nnc([C@@H]3CCCOC3)o2)nn1C 886031079 JVUGKQLGARMLRW-SECBINFHSA-N 248.286 1.673 0 50 BDAA O=C(O)c1cccc(Nc2cnccn2)c1 37453599 ZHUOYCJZFXGGGJ-UHFFFAOYSA-N 215.212 1.918 0 50 BDAA in-vitro C=CC(=O)N[C@H](C1CCC1)[C@H]1CCCO1 1338394493 LKBPKXZYZHVRBN-ZYHUDNBSSA-N 209.289 1.636 0 50 BDAA C=CC(=O)Nc1ccc(CCC(=O)O)cc1 167584843 CWFSSDNMEXQXJY-UHFFFAOYSA-N 219.240 1.828 0 50 BDAA NC(=O)c1cc(C(F)(F)F)ccc1N 84191289 MOKMVZDIJPORMZ-UHFFFAOYSA-N 204.151 1.387 0 50 BDAA in-vitro CC(=O)Nc1cccc(OC(C)=O)c1C 89157232 JGAOUSXREOGFST-UHFFFAOYSA-N 207.229 1.879 0 50 BDAA in-vitro Cc1ncc(C)c(SCCS(C)(=O)=O)n1 408518629 QTQJPPDWMAIJDS-UHFFFAOYSA-N 246.357 1.230 0 50 BDAA CCNc1c(N)cncc1Br 42750174 GMVUJEJUOUSPCP-UHFFFAOYSA-N 216.082 1.858 0 50 BDAA in-vitro C[C@@H]1OCCC[C@@H]1C(=O)NCc1ccncc1 190300101 JKZBXGPHNWXURX-JQWIXIFHSA-N 234.299 1.513 0 50 BDAA CCOC(=O)[C@@]1(C)CCN1C(=O)OC(C)(C)C 205120536 SGPDJLPHUZYXCT-GFCCVEGCSA-N 243.303 1.949 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1C[C@H]2C[C@]2(C(=O)O)C1 102237378 OUTDFRNFTVGFRQ-HQJQHLMTSA-N 227.260 1.328 0 50 BDAA in-vitro CCOC(=O)COc1ncnc2ccccc12 221483176 JYKMCYFPFYYJTM-UHFFFAOYSA-N 232.239 1.572 0 50 BDAA O=C1NC(=O)/C(=C/c2cc(Cl)ccc2O)N1 4181235 MTRZKJJPKVYORW-DAXSKMNVSA-N 238.630 1.226 0 50 BDAA O=C(Nc1cccnc1)N[C@@H]1CCSC1 266435931 ZDOGKCJAAVHYNV-SECBINFHSA-N 223.301 1.709 0 50 BDAA C[C@@H](O)CNCc1c(F)cccc1Cl 5912724 GWIHCXHNSNSJKI-SSDOTTSWSA-N 217.671 1.950 0 50 BDAA Cc1cccnc1NC(=O)[C@H]1CCCO1 5936219 DDFPIOQJXKTYIS-SECBINFHSA-N 206.245 1.508 0 50 BDAA C[C@@H]1CNCCN1C(=O)OCc1ccccc1 2513941 KKBYAYOFCRJQQT-LLVKDONJSA-N 234.299 1.617 0 50 BDAA in-vitro O=C(O)[C@@H]1CCN(Cc2ccccc2)C1 4202929 RLRDUQNUBMAYDS-LLVKDONJSA-N 205.257 1.593 0 50 BDAA biogenic,in-vitro C[C@H](O)CN(C[C@@H]1CC=CCC1)C[C@@H](C)O 4612460 OBFTVZRVSNHQDB-FRRDWIJNSA-N 227.348 1.406 0 50 BDAA O=C(O)CN(CC1CC=CC1)C1CCC1 659792879 FBCSMSYRQWBGDO-UHFFFAOYSA-N 209.289 1.892 0 50 BDAA Cc1cnc(CN2CCO[C@@H](C)C2)cn1 336643582 DBGJGEMNTYJANB-JTQLQIEISA-N 207.277 1.006 0 50 BDAA COCc1cc(=O)oc2cc(O)ccc12 57928 PRVOZGKAZHXKMM-UHFFFAOYSA-N 206.197 1.645 0 50 BDAA biogenic O=C(O)[C@H]1CCCN1C(=O)Cc1ccccc1 76079 UBQCWSGRNIOFFC-LLVKDONJSA-N 233.267 1.305 0 50 BDAA COc1ncnc(Cl)c1Br 330791 RQCSBAREGSCKDL-UHFFFAOYSA-N 223.457 1.901 0 50 BDAA O=C(O)c1ccc(NC(=O)C(F)(F)F)cc1 332028 TZDURDLECJWHJD-UHFFFAOYSA-N 233.145 1.886 0 50 BDAA in-vitro CCOc1cc(CO)cc(Cl)c1O 475955 ZOHNVNLOASVXNO-UHFFFAOYSA-N 202.637 1.937 0 50 BDAA CCn1nc(CCC(=O)O)c2ccccc2c1=O 873882 YPXWARXRBMZEJU-UHFFFAOYSA-N 246.266 1.434 0 50 BDAA NCCc1ccc(-c2nc(CO)cs2)cc1 2356156299 VDAQWKTYRKXFFM-UHFFFAOYSA-N 234.324 1.804 0 50 BDAA Cc1cc([C@@H](CCO)C[C@@H](C)O)ccn1 8701049 LIFCAEGXHCVVOE-PWSUYJOCSA-N 209.289 1.627 0 50 BDAA Cc1ccc(NC(=O)CCn2cncn2)c(C)c1 8714427 IKNSGGJCNIIPQR-UHFFFAOYSA-N 244.298 1.924 0 50 BDAA COC(=O)[C@H]1C[C@@H](NC(=O)OC(C)(C)C)C1 100453881 LJEVCFPGOOEUKG-ZKCHVHJHSA-N 229.276 1.463 0 50 BDAA COc1cc(N2CC[C@H](N)C(C)(C)C2)ccc1N 114003166 ZBQZMPOLCXEVMD-ZDUSSCGKSA-N 249.358 1.841 0 50 BDAA c1cc(-c2nccn2CCn2ccnc2)ccn1 67909639 VSRALDNLFUHYOZ-UHFFFAOYSA-N 239.282 1.842 0 50 BDAA CCO[C@@H](CC)c1n[nH]c(=O)n1C(C)C 65528187 HZYCWDVKNKLZAT-QMMMGPOBSA-N 213.281 1.640 0 50 BDAA CN(C)CCOc1ccc2c(c1)OCCO2 31623053 OJGJXMSSGWKXEV-UHFFFAOYSA-N 223.272 1.398 0 50 BDAA CCc1ccc(Cn2cc(CCN)nn2)cc1 36719736 XJKNXHPJTSPFRJ-UHFFFAOYSA-N 230.315 1.390 0 50 BDAA CCOc1ccc(NC(=O)C[C@@H](C)O)cc1 99 LIAWQASKBFCRNR-SECBINFHSA-N 223.272 1.795 0 50 BDAA biogenic,world CCOc1cc(C(=O)O)c(N)cc1OC 3888862 LMLMBWMYHXXDAN-UHFFFAOYSA-N 211.217 1.374 0 50 BDAA NC(=O)/C=C\C(=O)Nc1ccccc1Cl 33295880 JSJRBJRXVXUQLB-WAYWQWQTSA-N 224.647 1.320 0 50 BDAA Cc1ccc2c(=O)cc(C(=O)O)[nH]c2c1C 71025646 WQYUWRVKNBTRGO-UHFFFAOYSA-N 217.224 1.843 0 50 BDAA CN(CC(F)F)c1ncnc2[nH]ccc12 334305940 GRLGNZVOJXTJKE-UHFFFAOYSA-N 212.203 1.659 0 50 BDAA COc1ccc(F)c(-c2cnc(C(=O)O)cn2)c1 215294080 MKUYAWILAHWUFZ-UHFFFAOYSA-N 248.213 1.990 0 50 BDAA CCOC(=O)c1cnc(Br)nc1C 134312685 YBFOJUWCXCEMTI-UHFFFAOYSA-N 245.076 1.724 0 50 BDAA COc1ncc(C(=O)N(C)Cc2ccoc2)cn1 426530407 KKRIZXMRPWHANE-UHFFFAOYSA-N 247.254 1.350 0 50 BDAA CC(C)(C)OC(=O)Nc1nccc(O)n1 238084881 LZJBAKGNFSSGSE-UHFFFAOYSA-N 211.221 1.529 0 50 BDAA CCCC(=O)N[C@@H](C)C1(OC)CCOCC1 622731069 GEVHYYFDRPLPTB-JTQLQIEISA-N 229.320 1.487 0 50 BDAA CCc1nnc(CNC(=O)c2cnccc2C)o1 534634316 UWCRPJQZNCOXCI-UHFFFAOYSA-N 246.270 1.265 0 50 BDAA N[C@@H]1[C@H]2CC[C@@H]1CN(Cc1cc(C3CC3)on1)C2 299784302 GLXSCFNSPWWAOQ-YABSGUDNSA-N 247.342 1.721 0 50 BDAA CC1(C)OC[C@H](C2=C[C@H]3OC(C)(C)O[C@H]3O2)O1 71773968 WOCMGMMZCJVMDH-OPRDCNLKSA-N 242.271 1.530 0 50 BDAA in-vitro C=CC(=O)NCc1ccccc1N(C)C(C)=O 1875372303 CIKKOBVEAJOOLL-UHFFFAOYSA-N 232.283 1.472 0 50 BDAA CCOC(=O)c1cnc(CN)nc1C(F)F 1772770232 JBBYWJAOPUANBA-UHFFFAOYSA-N 231.202 1.050 0 50 BDAA CN(CCO)C(=O)OCc1ccccc1 37859057 GMIQMQBHYROSKY-UHFFFAOYSA-N 209.245 1.247 0 50 BDAA in-vitro C=CC(=O)N1CCCC[C@H]1[C@@H]1CCCO1 1776006471 QIPQELLOMSFGLW-QWRGUYRKSA-N 209.289 1.733 0 50 BDAA C=CC(=O)N[C@H](C)c1ccc2nc(O)oc2c1 1335301855 ZKODTAZWGGCJSR-SSDOTTSWSA-N 232.239 1.897 0 50 BDAA COC(=O)CC(=O)c1cc(OC)ccc1OC 41279751 WLSWSBDPGZVKSB-UHFFFAOYSA-N 238.239 1.450 0 50 BDAA in-vitro CC(=O)N1CC[C@H](N[C@H](C)c2cc(C)on2)C1 408217012 XEVZVFYDKWHJBU-KOLCDFICSA-N 237.303 1.254 0 50 BDAA O=C(O)c1ccc(Cl)cc1C(=O)O 133154 DVIPPHSQIBKWSA-UHFFFAOYSA-N 200.577 1.736 0 50 BDAA in-vitro CC[C@H](C)N1C(=O)c2ccc(C(=O)O)cc2C1=O 150012 PZJIUMRRAXHPLT-ZETCQYMHSA-N 247.250 1.779 0 50 BDAA in-vitro CC(C)C(CNCc1nnn(C)n1)C(C)C 232540456 ABZUAHRFESFTEI-UHFFFAOYSA-N 225.340 1.228 0 50 BDAA O=C(Nc1nncs1)c1sccc1F 334210551 YOZQKBZONTVGCH-UHFFFAOYSA-N 229.261 1.991 0 50 BDAA CC1(O)CC(C(=O)N[C@@H]2CC[C@H](F)C2)C1 334828919 YDXDCWOIMLGCPD-UVCIYIGYSA-N 215.268 1.154 0 50 BDAA CC(F)(F)CNC(=O)[C@H]1C[C@@H]2[C@H](N)C[C@H]2C1 1615001052 KNOIXKUAUBWSBH-LURQLKTLSA-N 232.274 1.131 0 50 BDAA CNc1ncc(Br)cc1N 34496710 BKWVCWSASGSHSS-UHFFFAOYSA-N 202.055 1.468 0 50 BDAA in-vitro COCCNC(=O)Cc1cc(C)ccc1C 20459900 XKGQPJNQMRWKIQ-UHFFFAOYSA-N 221.300 1.609 0 50 BDAA CCCC(CCC)C(=O)NCC(=O)O 5819711 QBKXUUNBNHZZPK-UHFFFAOYSA-N 201.266 1.404 0 50 BDAA endogenous,in-man CCN1CCC(N(CC)CCN(C)C)CC1 19636881 SNYRJEUOPLTRKK-UHFFFAOYSA-N 227.396 1.354 0 50 BDAA COc1cccc(NC(=O)/C=C/C(=O)O)c1 4582804 CXOUTHKBZTXXAU-AATRIKPKSA-N 221.212 1.275 0 50 BDAA biogenic,in-vitro O=C(O)c1cc(=O)c2cc(F)ccc2[nH]1 1420704 RHDREWQIVYIOGH-UHFFFAOYSA-N 207.160 1.365 0 50 BDAA in-vitro Cn1cnc(Br)c1Br 2571267 JGFCQTKCCPQLKP-UHFFFAOYSA-N 239.898 1.945 0 50 BDAA in-vitro Nc1cc(Br)cn2cnnc12 36242501 DXDYQEVFUVHKQP-UHFFFAOYSA-N 213.038 1.074 0 50 BDAA in-vitro Nc1ncc(-c2ccc3c(c2)NC(=O)NC3)cn1 1243876343 XNWWBSDBJSTNPO-UHFFFAOYSA-N 241.254 1.361 0 50 BDAA CC(C)n1ccc(C(=O)NC[C@@H]2CCCO2)n1 264863421 GDWLJLXVAJCWBK-JTQLQIEISA-N 237.303 1.373 0 50 BDAA C[C@@H]1CCN(Cc2ccncc2F)[C@H]1CO 336217515 GFZILJXWWGWACE-SKDRFNHKSA-N 224.279 1.423 0 50 BDAA O[C@@H](C[n+]1ccccc1)c1ccccc1 337498 ACVOAOZMIDJCBK-ZDUSSCGKSA-N 200.261 1.708 0 50 BDAA Cc1occc1C(=O)NCc1ccc(C(=O)O)o1 35125 YOBRTNVYCBTSBS-UHFFFAOYSA-N 249.222 1.809 0 50 BDAA O=c1c2sccc2nc2n1CCCS2 1857795650 DOLNXNLDSQCNOZ-UHFFFAOYSA-N 224.310 1.954 0 50 BDAA NC(=O)N[C@H](c1ccccc1)c1cccnc1 227830 MHSJESGSHGBZPS-GFCCVEGCSA-N 227.267 1.839 0 50 BDAA CC(=O)NCC(=O)c1ccc(Cl)cc1 1601505 JDULJEQJLPNIPK-UHFFFAOYSA-N 211.648 1.659 0 50 BDAA CCC[C@H](C)C(=O)N[C@@H]1CCSC1=O 4524569 MPVYGOCMNUHQEV-JGVFFNPUSA-N 215.318 1.571 0 50 BDAA CCOC(=O)[C@@H](C)[C@@H](C)NC(=O)NC(C)(C)C 225741440 HDZHOYMDPGVGNF-DTWKUNHWSA-N 244.335 1.672 0 50 BDAA Cc1cc(C)n(CCC(=O)Nc2ccccn2)n1 8714315 UJCGOCFKWPYTSW-UHFFFAOYSA-N 244.298 1.924 0 50 BDAA CCOC(=O)c1c(Cl)cc(C)[nH]c1=O 115145326 LCAOURNJLXCNNF-UHFFFAOYSA-N 215.636 1.513 0 50 BDAA C[C@]1(C(=O)OCC(=O)C2CC2)CCCS1 151166670 LSNJKLLQMRBHIS-LLVKDONJSA-N 228.313 1.794 0 50 BDAA C[C@@H](CC(=O)O)N1C(=O)c2ccccc2C1=O 37453859 XGMBQBFMNKULBV-ZETCQYMHSA-N 233.223 1.146 0 50 BDAA C[C@H]1CC[C@H](CNC(=O)OC(C)(C)C)NC1 211672626 HFAZFQJYDPHNQJ-VHSXEESVSA-N 228.336 1.899 0 50 BDAA COc1cncc(-c2ccc(C(N)=O)cc2)c1 32576400 IVBVCUMTRUTIMK-UHFFFAOYSA-N 228.251 1.856 0 50 BDAA COC(=O)[C@H](Cc1ccc(Cl)cc1)NC=O 34273139 GCIFKUKRHHEWOO-JTQLQIEISA-N 241.674 1.170 0 50 BDAA COc1cccc([C@H]2OC(=O)NC2=O)c1OC 27872732 VQPAZJCWUISDIP-SECBINFHSA-N 237.211 1.011 0 50 BDAA Cc1c(S(C)(=O)=O)ccc(C(=O)O)c1Cl 34258102 RRFGGUXLGOVPOP-UHFFFAOYSA-N 248.687 1.750 0 50 BDAA Cc1nn(C)cc1C(=O)NC1(C(F)F)CC1 336343370 PCUPBIQWFVNPEV-UHFFFAOYSA-N 229.230 1.256 0 50 BDAA C[C@H]1CCCCN1CCNCc1cncn1C 237514242 FAYXTMBJPNHLGN-LBPRGKRZSA-N 236.363 1.384 0 50 BDAA Cc1cc(NC(N)=O)c(C)c2sc(=O)oc12 585152470 MTPPZBAJSCVKIT-UHFFFAOYSA-N 238.268 1.962 0 50 BDAA C=CC(=O)N1CCC[C@@H](c2nccn2C)C1 952884906 QSYMULSPNXWTGQ-SNVBAGLBSA-N 219.288 1.312 0 50 BDAA COCCCOc1cc(C)nc2c1cnn2C 952881878 DPNUNLLREBZBKI-UHFFFAOYSA-N 235.287 1.692 0 50 BDAA Cc1cc(-n2nnc(C(=O)O)c2C)ccc1F 45918745 RFNSMTNFEQHLHI-UHFFFAOYSA-N 235.218 1.721 0 50 BDAA in-vitro Nc1ncnc2cc(Br)ccc12 77028066 RTKSTBCHSICNLP-UHFFFAOYSA-N 224.061 1.975 0 50 BDAA in-vitro Cn1ccc(C(=O)N[C@@H]2CCC[C@H]2CCO)c1 275119862 IZNCCPMCQYNHJI-CMPLNLGQSA-N 236.315 1.306 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2C[C@@]2(C(=O)O)C1 91304807 OUTDFRNFTVGFRQ-RDDDGLTNSA-N 227.260 1.328 0 50 BDAA in-vitro C[C@H](NC[C@@H]1CC[C@@H]2C[C@@H]2C1)c1ncn(C)n1 403675746 OWKXLACRPWLTKI-QCNOEVLYSA-N 234.347 1.902 0 50 BDAA CCO[C@H]1C[C@H]1NC(=O)Cc1c(C)noc1C 170614982 GNCIDQGMLOBBPO-MNOVXSKESA-N 238.287 1.128 0 50 BDAA CC(=O)c1ccc(NC[C@@](C)(O)C2CC2)nc1 678401503 MSYDPKFAWXTPJG-CYBMUJFWSA-N 234.299 1.857 0 50 BDAA CC1CC(CO)(NC(=O)OC(C)(C)C)C1 223339454 MMLMPPXJUOESHO-UHFFFAOYSA-N 215.293 1.672 0 50 BDAA Cc1ccncc1NC(=O)C12CC(CO1)C2 1875281471 CHDXHNRWLVKHFG-UHFFFAOYSA-N 218.256 1.508 0 50 BDAA CSc1ccccc1C(=O)Nc1nc[nH]n1 18227685 GQSQOSVHQBGOLD-UHFFFAOYSA-N 234.284 1.779 0 50 BDAA CC(C)(C)c1ccc(S(N)(=O)=O)cc1N 380058802 ZBGXMTVHDWFXKO-UHFFFAOYSA-N 228.317 1.214 0 50 BDAA C[C@@H]1CN(c2cc(N)cnn2)C[C@@H](C2CC2)O1 1615585227 LFNDWAVCGGBGSX-KCJUWKMLSA-N 234.303 1.063 0 50 BDAA C[C@@H](C(=O)O)N1CCc2ccccc2C1 11797924 WBBXROBGMOSNAC-VIFPVBQESA-N 205.257 1.518 0 50 BDAA in-vitro C[C@@H]1C[C@H](C(=O)O)N(C(=O)OC(C)(C)C)C1 15444682 MXKSXPYZNXUHEZ-HTQZYQBOSA-N 229.276 1.717 0 50 BDAA in-vitro COc1ccc(CNCCN(C)C)cc1 19582938 QJYMFFDAQJBYQH-UHFFFAOYSA-N 208.305 1.346 0 50 BDAA in-vitro COCC1CN(C(=O)NC[C@H](C)SC)C1 1263721776 BRCMMZNLYGIKDJ-QMMMGPOBSA-N 232.349 1.026 0 50 BDAA O=C1NCCCC[C@H]1Nc1ncnc2cc[nH]c12 1772809099 MEXHCNGQBXWCOL-SECBINFHSA-N 245.286 1.039 0 50 BDAA Cc1ccc(OCC(=O)N2CC[C@@H](N)C2)c(C)c1 237694366 ROFIITZFFRROCB-GFCCVEGCSA-N 248.326 1.242 0 50 BDAA Nc1cc(N)nc(SCc2ccccc2)n1 37758 DAZJCNWHHPUGCC-UHFFFAOYSA-N 232.312 1.933 0 50 BDAA Cc1cccc(C[C@@H](CC(=O)O)C(=O)O)c1 249044 OHQFGTDAUDLCBG-JTQLQIEISA-N 222.240 1.713 0 50 BDAA in-vitro NC(=O)C1CCN(C2CCCCCC2)CC1 757547 NRHSOCSCYQELRP-UHFFFAOYSA-N 224.348 1.907 0 50 BDAA CCOC(=O)c1c(N)ncn1-c1ccccc1 1191415 PGEJFLHDITYMDZ-UHFFFAOYSA-N 231.255 1.631 0 50 BDAA CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)O)C(=O)C2 1673035 MIOPJNTWMNEORI-GMSGAONNSA-N 232.301 1.270 0 50 BDAA in-vitro O=c1c2ccccc2nnn1Cc1ccccc1 2872413 WKEMRZGWOVHUQI-UHFFFAOYSA-N 237.262 1.840 0 50 BDAA CN(C)CCNC(=O)c1cccc(F)c1 4954749 VJSKMJDNCBTKJL-UHFFFAOYSA-N 210.252 1.117 0 50 BDAA O=C(NCCC(=O)N1CCCC1)c1ccccc1 10463272 ZUMILHRHFWKWLE-UHFFFAOYSA-N 246.310 1.429 0 50 BDAA CCS(=O)(=O)Nc1ccc(C(=O)OC)cc1 8325705 GIXRIPLLJYIGAL-UHFFFAOYSA-N 243.284 1.235 0 50 BDAA C[C@@H]1[C@@H]2[C@H]3O[C@@H](c4ccccc43)[C@@H]2S1(=O)=O 104277708 LAMDKVXWDAVDJB-OVBJLEGISA-N 236.292 1.614 0 50 BDAA O=C1OCC2=C1NC(=S)Nc1ccccc12 101684381 MDZKBPRJWKJMGU-UHFFFAOYSA-N 232.264 1.255 0 50 BDAA CCN(CC)CCOc1ccc(CO)cc1 20031289 ATDHATXQAQKFNY-UHFFFAOYSA-N 223.316 1.900 0 50 BDAA CSC[C@@H](C)NC(=O)Cc1cccc(N)c1 127214202 IWZSOJHNFUXDCD-SECBINFHSA-N 238.356 1.679 0 50 BDAA CCOc1ccccc1N1C(=O)CNC1=S 2731866 VBMZKZDJYBDUDD-UHFFFAOYSA-N 236.296 1.306 0 50 BDAA Cc1cccc(CC(=O)N2CC[C@H](N)C[C@H]2C)c1 124730592 ZBQUKHKHLPKHRB-OCCSQVGLSA-N 246.354 1.876 0 50 BDAA C[C@@H]1CN(C(=O)CCN)C[C@@H](c2ccccc2)O1 237409899 CZICPUCKKAHRMD-YPMHNXCESA-N 248.326 1.324 0 50 BDAA C[C@H](F)CCN1CC[S@](=O)CC1(C)C 334394758 BHQDSFYMSVFHDP-XPTSAGLGSA-N 221.341 1.577 0 50 BDAA CC1(F)CC(NC(=O)Cc2ccoc2)C1 334836158 WZKDYAKFELVWFE-UHFFFAOYSA-N 211.236 1.829 0 50 BDAA Cc1csc(CNC(=O)[C@]2(C)C[C@H]2F)n1 335115981 OMKGAHGWHGQBQC-GMSGAONNSA-N 228.292 1.816 0 50 BDAA Cc1cccc(/C=C/C(=O)N2CCC[C@@H](N)C2)c1 158525362 MZSHBFAGURPGSH-HSBSLETESA-N 244.338 1.958 0 50 BDAA COCCn1c(=N)sc2cccc(F)c21 225394305 SVTJXPXERJQLOB-UHFFFAOYSA-N 226.276 1.968 0 50 BDAA COC(=O)c1ccc2ncccc2c1O 238409878 MXMXNUCGQSHTNE-UHFFFAOYSA-N 203.197 1.727 0 50 BDAA CCN1CCN(c2cc(Cl)ncn2)C[C@H]1C 250253735 IUGCGTHWIPOSIF-SECBINFHSA-N 240.738 1.660 0 50 BDAA NC(=O)c1ncn(-c2ccc(Cl)cc2)n1 252487600 HYBAOJNNHNYVAY-UHFFFAOYSA-N 222.635 1.020 0 50 BDAA NC[C@H]1Cc2cc(F)cc(-c3ncccn3)c2O1 299795170 NXXQSABQIGKLDL-SNVBAGLBSA-N 245.257 1.545 0 50 BDAA O=C1C[C@@H](Oc2ccc(Br)cc2)N1 299805425 NQEVODJKSGEQMS-SECBINFHSA-N 242.072 1.674 0 50 BDAA CC(C)[C@H](NC(=O)OCCF)c1ncc[nH]1 685942072 CIULZQRJJLTOLE-QMMMGPOBSA-N 229.255 1.803 0 50 BDAA COc1nsc(OC)c1[C@H](C)NC(C)=O 1875299500 NBYHYMNVTSUVDN-YFKPBYRVSA-N 230.289 1.357 0 50 BDAA OCCNCCCCCOc1ccccc1 23634177 CUFYQDGYNIYKCS-UHFFFAOYSA-N 223.316 1.818 0 50 BDAA Cc1n[nH]cc1CNC(=O)OC(C)(C)C 38011354 JEYRUMGJGKFQRG-UHFFFAOYSA-N 211.265 1.743 0 50 BDAA in-vitro CN(Cc1cncc(F)c1)c1cnn(C)c1 274834016 IIFOCYIFGKWCKQ-UHFFFAOYSA-N 220.251 1.591 0 50 BDAA Cn1cnc(CNC2CCN(C3CC3)CC2)c1 170619835 LMMPEDRYHXYUKL-UHFFFAOYSA-N 234.347 1.137 0 50 BDAA Nc1nn([C@H]2CCCCO2)c2cnccc12 95631160 NUSMWTRFMVFCLI-SNVBAGLBSA-N 218.260 1.713 0 50 BDAA in-vitro Cc1cc(N(C)Cc2cc(C)on2)ncn1 301243212 NAGJTEJQMBRGMT-UHFFFAOYSA-N 218.260 1.718 0 50 BDAA C=CC(=O)N1CCOC[C@@H]1Cc1ccccc1 196425802 LNQGZJYOJUJERB-ZDUSSCGKSA-N 231.295 1.643 0 50 BDAA C=CC(=O)N[C@@H]1CCO[C@@H](C(C)(C)C)C1 721884406 BRQODBMGIUXGMW-NXEZZACHSA-N 211.305 1.882 0 50 BDAA Cc1cc(CN(C)c2nccnc2C(=O)O)no1 1506415247 VSKHVDCMWKPQLU-UHFFFAOYSA-N 248.242 1.108 0 50 BDAA Cc1sc2ncnc(NCC(=O)O)c2c1C 131620 XZZINGVQMPIXPU-UHFFFAOYSA-N 237.284 1.805 0 50 BDAA in-vitro CC1(C)CCC[C@H]1C(=O)NCc1c[nH]cn1 228995522 SAZVTTUTCKYMOC-JTQLQIEISA-N 221.304 1.852 0 50 BDAA CCNC(=O)[C@@H](C)NC(=O)OC(C)(C)C 4344159 IUYXQFLOYFCQKL-SSDOTTSWSA-N 216.281 1.036 0 50 BDAA in-vitro CCCC(=O)N[C@@H]1COC[C@H]1Cc1ccncc1 1616077928 JRIJLVOXAJZVHB-CHWSQXEVSA-N 248.326 1.555 0 50 BDAA COC(=O)c1c(N)ncn1-c1ccc(C)cc1 5044828 FPBMJWMLQXJJCU-UHFFFAOYSA-N 231.255 1.550 0 50 BDAA Cn1c(NCc2cnccn2)nc2ccccc21 700547871 FKKDPSYUGZZIDR-UHFFFAOYSA-N 239.282 1.975 0 50 BDAA CCn1nncc1CN[C@@H]1CCC1(C)C 418053921 DOEPAIUNLFWGGK-SNVBAGLBSA-N 208.309 1.576 0 50 BDAA CC[C@H](O)CN(C)C[C@H]1CCc2nccn2C1 328654127 XFYROQFEOWUEDF-NEPJUHHUSA-N 237.347 1.148 0 50 BDAA CC1(C)CO[C@@H]1CNC(=O)N1CCCCC1 2325783756 ZCKFJBMLXWACLJ-SNVBAGLBSA-N 226.320 1.607 0 50 BDAA CCc1nnc2n1CCC[C@H]2C(=O)N1CCCC1 2325810985 VICNNMNGPCACTQ-SNVBAGLBSA-N 248.330 1.340 0 50 BDAA CN(CCn1ccnc1CO)Cc1ccccc1 2325879965 NSCZPIPEVAAHFL-UHFFFAOYSA-N 245.326 1.507 0 50 BDAA C=CC(=O)N1CCOC[C@]1(C)c1ccccc1 888098401 CNTLYGSKKSDKCM-CQSZACIVSA-N 231.295 1.947 0 50 BDAA Cc1ccc(N2CCS[C@@H]2C(N)=O)cc1 53195 ZQDBPJYYUNZLFC-LLVKDONJSA-N 222.313 1.360 0 50 BDAA COC(=O)[C@H]1CN(Cc2ccccc2)CCC1=O 56560 PHTILULPLFUXPS-LBPRGKRZSA-N 247.294 1.251 0 50 BDAA in-vitro Cc1nn2c3ccccc3n(C)c2c1C=O 82340 QAPJPUVPXMHUFT-UHFFFAOYSA-N 213.240 1.947 0 50 BDAA Cc1ccccc1C(=O)NC[C@@H]1CCCO1 142727 NRSKFBXGJXDGQD-NSHDSACASA-N 219.284 1.904 0 50 BDAA Cc1cccc(CSc2n[nH]c(N)n2)c1 1068765 QDHZUNGSZNAWMA-UHFFFAOYSA-N 220.301 1.988 0 50 BDAA Cc1nn(Cc2c(C)nn(C)c2C)c(C)c1N 2537810 YYDUOMZLYPAZKE-UHFFFAOYSA-N 233.319 1.481 0 50 BDAA Cc1c(Cl)cccc1NC(=S)NCCO 2784532 STAWXIIFVPXACD-UHFFFAOYSA-N 244.747 1.927 0 50 BDAA CCCC[C@@H](CC)CNC(=O)C(=O)NC 2993576 QJASOENLSDPYIP-SECBINFHSA-N 214.309 1.065 0 50 BDAA O=S1(=O)CC[C@H](Nc2ccccc2)C1 3865832 BGIRRCNOGXPKCK-JTQLQIEISA-N 211.286 1.286 0 50 BDAA in-vitro O=c1ncc(-c2cccc(-n3cccn3)c2)c[nH]1 67868313 WFNRTGWCVQHCFB-UHFFFAOYSA-N 238.250 1.623 0 50 BDAA Cc1noc(C)c1CN[C@H](C)Cn1cncn1 67723550 GSBFSLGIMZFVNH-MRVPVSSYSA-N 235.291 1.061 0 50 BDAA CNC[C@@H]1CCCN1C(=O)c1cccc(C)c1 122617966 RMILOXNNWHVXHL-ZDUSSCGKSA-N 232.327 1.819 0 50 BDAA CCc1n[nH]c(-c2cccc(-n3cnnc3)c2)n1 65457446 ZKFRFWRQCMDRCR-UHFFFAOYSA-N 240.270 1.615 0 50 BDAA Cc1nn(C)c(Cl)c1/C=C/C(=O)O 2565074 ODPSFNRSRKYGOG-ONEGZZNKSA-N 200.625 1.480 0 50 BDAA in-vitro Cc1cc2c(=O)n(CC[C@@H](C)O)cnc2s1 32553428 DHWZPSCJLNZBOW-SSDOTTSWSA-N 238.312 1.537 0 50 BDAA CCOc1ccccc1CCNC(=N)N 71510521 ADTPYPTYTWEKKT-UHFFFAOYSA-N 207.277 1.111 0 50 BDAA CN1CN(Cc2ccccc2F)CC1=O 335178206 BOACAIDALHCSBB-UHFFFAOYSA-N 208.236 1.057 0 50 BDAA CNC[C@@H](C)CNC(=O)c1ccsc1 132685020 FBEZKGKUTUJVMJ-MRVPVSSYSA-N 212.318 1.333 0 50 BDAA Cc1ncsc1CCNC(=O)c1ccnnc1 216196670 NYAURAITPFHMST-UHFFFAOYSA-N 248.311 1.214 0 50 BDAA CCc1noc(C)c1C(=O)N[C@@H](C)c1nnc[nH]1 227765792 GDDUECUNBKNFGU-LURJTMIESA-N 249.274 1.155 0 50 BDAA Cc1noc(C)c1CCC(=O)NCc1ccon1 81053318 ULWHMCHHELRVSZ-UHFFFAOYSA-N 249.270 1.528 0 50 BDAA O=C(O)c1nnn(-c2ccccc2)c1C(F)F 334163863 PXOHWNBANPFVKI-UHFFFAOYSA-N 239.181 1.903 0 50 BDAA CCc1cc(C)c(C(=O)NC2(C(=O)O)CC2)o1 237125954 OOVZPAGFYZLJQE-UHFFFAOYSA-N 237.255 1.497 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2C[C@@H](C1)C2CN 95707380 PEOLPCXJPIAKQS-ULKQDVFKSA-N 226.320 1.448 0 50 BDAA Cc1ccc2c(c1C)OC[C@@H]2NC(=O)[C@H](C)N 269050336 JXUPZAKTWPINKV-ONGXEEELSA-N 234.299 1.200 0 50 BDAA C[C@@H]1CC(C(=O)NS(C)(=O)=O)C[C@@H](C)C1 182516175 QWXVTMZIBDNDIT-YUMQZZPRSA-N 233.333 1.135 0 50 BDAA CCOC(=O)Cc1nc(C(F)(F)F)ccc1O 263623957 MDOHVFPBJDJTMT-UHFFFAOYSA-N 249.188 1.912 0 50 BDAA c1csc(-c2cnnn2[C@H]2CCCNCC2)n1 725266192 VGUMYWRGCBYBRK-VIFPVBQESA-N 249.343 1.716 0 50 BDAA CCCn1ccc(I)n1 72339574 GKECSHRUAMABEX-UHFFFAOYSA-N 236.056 1.898 0 50 BDAA in-vitro CN(CCn1cc(Cl)cn1)CC(C)(C)CO 244795819 ROGMYUUWDROMAH-UHFFFAOYSA-N 245.754 1.487 0 50 BDAA CS[C@H](C)C(=O)Nc1cnns1 170610055 UFUWCUDHXHYXGN-SCSAIBSYSA-N 203.292 1.228 0 50 BDAA CN(CC(F)F)C(=O)Nc1nncs1 171718531 RGDIEEZNCFGMNJ-UHFFFAOYSA-N 222.220 1.267 0 50 BDAA COC(=O)[C@H]1CCC[C@@H]1NCc1cccc(O)c1 225396960 JESCDOWVVZVPIT-STQMWFEESA-N 249.310 1.824 0 50 BDAA CCn1ccc(NC(=O)Nc2ccccn2)n1 1215966780 VPOSZTNJOMKOQA-UHFFFAOYSA-N 231.259 1.942 0 50 BDAA Brc1c[nH]c(Br)n1 15020990 KJBTZMYWBSAZAQ-UHFFFAOYSA-N 225.871 1.935 0 50 BDAA in-vitro CN1CCN(Cc2cnc(Cl)s2)CC1 19369702 CQXQBPFZYUZAKD-UHFFFAOYSA-N 231.752 1.544 0 50 BDAA in-vitro CC[C@]12C[C@@H]1CN(C(=O)c1nc(N)[nH]c1C)C2 1775979918 PULFDOTVMLGSBB-PRHODGIISA-N 234.303 1.172 0 50 BDAA O=C(N1CCCC1)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2 139024572 ZTSAIHFQSFRFJB-HGWMRPEMSA-N 249.354 1.940 0 50 BDAA CN1CCCN(c2ccc(CO)cc2)CC1 12370635 DZPOSPVFLJMLQF-UHFFFAOYSA-N 220.316 1.321 0 50 BDAA O=c1cc(O)nc(Cc2ccccc2)[nH]1 16857314 GOLXNPRSAZFLNL-UHFFFAOYSA-N 202.213 1.066 0 50 BDAA COC(=O)c1ccnc(Br)c1 2511834 MULLTHQTADMZDM-UHFFFAOYSA-N 216.034 1.631 0 50 BDAA in-vitro c1ccc2c(c1)ncn2[C@@H]1CCCNC1 2577372 JUMOLFANWQYULP-SNVBAGLBSA-N 201.273 1.961 0 50 BDAA in-vitro COc1ccc(-c2ncc(C=O)cn2)cc1 4503368 MFDOVPXTXKRPNI-UHFFFAOYSA-N 214.224 1.965 0 50 BDAA in-vitro Nc1cc(C(=O)O)sc1Br 5749135 YYJRQBYVIMZIIX-UHFFFAOYSA-N 222.063 1.791 0 50 BDAA in-vitro O=C(O)[C@H]1CS[C@@H](Cc2ccccc2)N1 6344339 SNFSDSLKMQQXDU-ZJUUUORDSA-N 223.297 1.345 0 50 BDAA in-vitro CS(=O)(=O)N1CCCc2ccccc2CC1 334635285 MFQKCMZGCVTZHU-UHFFFAOYSA-N 239.340 1.437 0 50 BDAA CC[C@H]1CN(C(=O)[C@@H](N)CC(C)C)C[C@H](C)O1 237040070 ZJKDRENIGAOQQI-SRVKXCTJSA-N 242.363 1.386 0 50 BDAA COCc1nc(Cn2ccnc2C(C)C)no1 182832946 XQLCOGBMGFXESG-UHFFFAOYSA-N 236.275 1.584 0 50 BDAA Cc1noc(CCCN2[C@@H](C)COC[C@H]2C)n1 407949708 MUXAYINXHKOVGN-AOOOYVTPSA-N 239.319 1.420 0 50 BDAA CC(CO)(CO)CNc1nccc2ccccc12 393857646 IUYMSTINLVNTSE-UHFFFAOYSA-N 246.310 1.638 0 50 BDAA O=C(O)[C@@H]1C[C@@H]1[C@@H]1C[C@@H]1NC(=O)[C@@]12CCC[C@@H]1C2 1875311404 YGDIWDKHZNSGGS-LNVSPQHWSA-N 249.310 1.402 0 50 BDAA Cc1cn(C)nc1-c1cnc2cnn(C)c2c1 2325773363 PKDUNPRZAUPWMU-UHFFFAOYSA-N 227.271 1.677 0 50 BDAA O=C(c1cc(O)nc2c1CCCN2)N1CCCC1 2325779216 OVBYORPQPPUPNO-UHFFFAOYSA-N 247.298 1.381 0 50 BDAA Nc1ccc(S(=O)(=O)c2ccc(N)cn2)cc1 2008 XVMSFILGAMDHEY-UHFFFAOYSA-N 249.295 1.079 0 50 BDAA c1cncc([C@H]2OC[C@@H](CN3CCCCC3)O2)c1 187172 AJFBYQYWGNVXSV-KGLIPLIRSA-N 248.326 1.982 0 50 BDAA Cc1ccccc1/C=C/C(=O)N1CCOCC1 263747 YOTHZAPHAXSJJR-VOTSOKGWSA-N 231.295 1.867 0 50 BDAA O=C1c2ccccc2[C@@H]2C[C@@H](O)c3cccn3N12 395910 PBOWLBFDQXXGCY-QWHCGFSZSA-N 240.262 1.758 0 50 BDAA OC[C@H]1CCCN1Cc1ccc(F)c(F)c1 757185 BKEJZQJWZQPDOH-SNVBAGLBSA-N 227.254 1.922 0 50 BDAA O=C(CSc1ncn[nH]1)c1ccc(F)cc1 2480311 UGPFSMIKMKGLJC-UHFFFAOYSA-N 237.259 1.919 0 50 BDAA CCCCNC(=O)C(=O)NCc1ccc(C)cc1 4833350 GHFNICARUQJYLR-UHFFFAOYSA-N 248.326 1.528 0 50 BDAA CCCc1cc(=O)n2cccc(O)c2n1 55104399 TXFWVAQBEGQXIX-UHFFFAOYSA-N 204.229 1.353 0 50 BDAA Nc1ccc(Br)c(F)c1CO 116549821 FTGNJLGMELWIIK-UHFFFAOYSA-N 220.041 1.663 0 50 BDAA c1coc(-c2nc(CN[C@@H]3CCCNC3)no2)c1 67920477 IGCQWEKEFGCERO-SECBINFHSA-N 248.286 1.171 0 50 BDAA CC(C)[C@H](CO)CS(=O)(=O)c1ccccc1 34624590 OXWMCENISSXJOA-LLVKDONJSA-N 242.340 1.725 0 50 BDAA CC1(C)CN(c2ccc(C(=O)O)cc2)C1=O 4107598 KWFCBMNDYWRWQZ-UHFFFAOYSA-N 219.240 1.758 0 50 BDAA O=C1c2ccc(Br)cc2CC[C@H]1O 39020514 CTUWDHRJTDLLHR-SECBINFHSA-N 241.084 1.939 0 50 BDAA C[C@H](CCC(=O)O)N1C(=O)c2ccccc2C1=O 70199101 QQPIBROBPGIYKT-MRVPVSSYSA-N 247.250 1.536 0 50 BDAA Fc1cccc(-n2cnnc2[C@@H]2CCNC2)c1 216674779 OHQRVGSLTOGDMJ-SECBINFHSA-N 232.262 1.483 0 50 BDAA Cc1csc(CNC(=O)[C@]2(C)C[C@@H]2F)n1 335115984 OMKGAHGWHGQBQC-OIBJUYFYSA-N 228.292 1.816 0 50 BDAA CC[C@H]1CN(C(C)=O)[C@@H](CC)CN1C(C)=O 336325371 MIECYCFDLDTYGT-RYUDHWBXSA-N 226.320 1.254 0 50 BDAA Cc1nc([C@@H]2CCOC2)cc(N2CCOCC2)n1 426486130 YVTBTPNKINYVRA-LLVKDONJSA-N 249.314 1.126 0 50 BDAA NCc1ccc(Br)cc1N 84193521 QIQCECRSRHMTQN-UHFFFAOYSA-N 201.067 1.490 0 50 BDAA Ic1n[nH]c2c1CCCC2 95835386 AZHMCMMGUMQQHX-UHFFFAOYSA-N 248.067 1.893 0 50 BDAA CCn1c(C(=O)O)nc2cccc(F)c21 255189270 OUDBBMWPIJXQIX-UHFFFAOYSA-N 208.192 1.894 0 50 BDAA COc1cc(C(=O)O)cc(-c2cncnc2)n1 534652407 KUYNLVNHWCQQOZ-UHFFFAOYSA-N 231.211 1.245 0 50 BDAA Cc1cccc(S(=O)(=O)N2CCCC2)c1 464077 CSASSVXGOLNSJH-UHFFFAOYSA-N 225.313 1.780 0 50 BDAA O=C(O)c1cc(C(=O)NCC2(C3CC3)CC2)[nH]n1 1875394126 WWOFADTWVWHRKZ-UHFFFAOYSA-N 249.270 1.028 0 50 BDAA Cc1ccn2ncc(Br)c2n1 71864020 XYIJUNUYMCAQTR-UHFFFAOYSA-N 212.050 1.800 0 50 BDAA in-vitro COc1cccc(-c2c(C)cnn2C)n1 1875283374 PRHBFTQHXMLNFE-UHFFFAOYSA-N 203.245 1.799 0 50 BDAA CCO[C@]1(c2nnc3n2CCCC3)CCOC1 887282978 LFGPJFXPWDAIJL-GFCCVEGCSA-N 237.303 1.267 0 50 BDAA C=CC(=O)N[C@@H](C)CC(=O)Nc1ccccc1 1776003229 GWLBKWKCZUVTCQ-JTQLQIEISA-N 232.283 1.706 0 50 BDAA CSCCCN1C[C@H](C)O[C@@H](C)C1 23282215 ROVISEVTHMLOQI-UWVGGRQHSA-N 203.351 1.849 0 50 BDAA CS(=O)(=O)Nc1ccc(-c2ccccc2)nn1 195576970 NBISYZSOWUREIW-UHFFFAOYSA-N 249.295 1.515 0 50 BDAA O=C(Nc1cc2ccccc2nn1)[C@H]1CCCO1 585125140 ICXOXFYBYPZLLT-LLVKDONJSA-N 243.266 1.747 0 50 BDAA NC(=O)c1nc(C2Cc3ccccc3C2)no1 904001127 LNFODAPPQBYGGH-UHFFFAOYSA-N 229.239 1.051 0 50 BDAA C[C@@H]1CN(c2cc(N)cnn2)C[C@H](C2CC2)O1 1615585229 LFNDWAVCGGBGSX-LDYMZIIASA-N 234.303 1.063 0 50 BDAA CC(C)[C@H](O)C1(CNc2cc(F)ncn2)CC1 408525865 XYDXISWPZKLBKA-NSHDSACASA-N 239.294 1.825 0 50 BDAA Cc1cccc(N[C@H]2C=CS(=O)(=O)C2)c1 3865848 GKKVNLXLFGUEFH-NSHDSACASA-N 223.297 1.718 0 50 BDAA in-vitro COC[C@@H](C)NCc1ccc2c(c1)OCO2 4030969 ADEAKWCDCFOHJJ-SECBINFHSA-N 223.272 1.540 0 50 BDAA in-vitro COC(=O)C1CCN(C(=O)CC(C)(C)C)CC1 4725607 XGLNMOOLPZPCTH-UHFFFAOYSA-N 241.331 1.834 0 50 BDAA Cc1cnc(O)c(I)c1 12359476 ASWXKNUHPBTHJI-UHFFFAOYSA-N 235.024 1.700 0 50 BDAA O=C1CSC(Nc2ccc(O)cc2)=N1 18211753 QCHXTRSZKFRYJX-UHFFFAOYSA-N 208.242 1.434 0 50 BDAA Cc1cc(C)c(Cn2cncn2)cc1C=O 19094323 BXYIAQSNCWYCCG-UHFFFAOYSA-N 215.256 1.756 0 50 BDAA Cc1cc(C(F)(F)F)n(C[C@H](C)CN)n1 12395528 KXBCPRSVJPVCNI-ZCFIWIBFSA-N 221.226 1.805 0 50 BDAA in-vitro Clc1ccc(CN2CCNCC2)cc1 19370533 GSJXJZOWHSTWOX-UHFFFAOYSA-N 210.708 1.745 0 50 BDAA in-vitro CC(C)(C)[C@H](C(=O)O)[C@H](O)C(F)(F)F 1857783949 UGEJQFOBNSGPCS-WHFBIAKZSA-N 214.183 1.657 0 50 BDAA CC1(C)[C@H]2CN(C(=O)c3ccccn3)C[C@@H]21 174090692 HIMVYCWTSUTKKU-UWVGGRQHSA-N 216.284 1.810 0 50 BDAA CCC[C@@H](NC1CSCCSC1)C(=O)O 534669269 QZGCIAMJTHDETF-SECBINFHSA-N 249.401 1.678 0 50 BDAA C[C@]1(F)CCCN(C[C@@H]2COCCO2)C1 336267282 CVAWVNMVMKMVAZ-MNOVXSKESA-N 217.284 1.226 0 50 BDAA N=C(N)NCc1ccc2sccc2c1 356958832 DOUVVTLTFDVTAC-UHFFFAOYSA-N 205.286 1.884 0 50 BDAA CC[C@@](C)(O)c1cn(Cc2nccnc2C)nn1 687296413 CCWXZHJIFQCKGQ-GFCCVEGCSA-N 247.302 1.042 0 50 BDAA C[C@@H]1Nc2ccc(Cl)cc2S(=O)(=O)N1 5921 VZRNTCHTJRLTMU-RXMQYKEDSA-N 232.692 1.390 0 50 BDAA investigational CCOC(=O)Cc1csc(NC(C)=O)n1 407612 INGKHJJPHOQNBJ-UHFFFAOYSA-N 228.273 1.207 0 50 BDAA Cn1ncc(Cl)c1C(=O)NC1CCCC1 483029 BUFUDNCCSRLVFI-UHFFFAOYSA-N 227.695 1.746 0 50 BDAA CC[C@@H]1COCc2nnc(-c3ccn(CC)n3)n21 2356137054 PTDWLTDBJFFEFN-SECBINFHSA-N 247.302 1.643 0 50 BDAA O=C1N=C(O)N=C(O)[C@H]1Cc1ccc(F)cc1 9138036 GMRGYPUZVJJACN-UHFFFAOYSA-N 236.202 1.395 0 50 BDAA CCc1cc(C(=O)NCc2ccco2)no1 20191924 DCZOSYTYMRMUCJ-UHFFFAOYSA-N 220.228 1.760 0 50 BDAA CO[C@H]1CCCN(c2ccc(F)cn2)C1 144350190 PUZKMHCXVBTJQF-JTQLQIEISA-N 210.252 1.836 0 50 BDAA C[C@@H]1C[C@@H]1NC(=O)N(C)[C@H](C)c1cnn(C)c1 252734500 NAYGGMPAALJHBR-KKZNHRDASA-N 236.319 1.531 0 50 BDAA CC1(C)CCC[C@@H](NCCn2ccnn2)C1 122501874 DPZGMSZWORRROB-LLVKDONJSA-N 222.336 1.837 0 50 BDAA CC(C)[C@H]1OCC[C@@H]1C(=O)N1CC(CF)C1 335213762 BHXDFOFOPLBVOC-WDEREUQCSA-N 229.295 1.475 0 50 BDAA O=C(Cc1ccoc1)N1CCO[C@H](CF)C1 335213252 HGCQMTGMTGKZDU-SNVBAGLBSA-N 227.235 1.019 0 50 BDAA CC(=O)c1ncc(Br)cn1 71257323 NZGSEUQFYKCKRU-UHFFFAOYSA-N 201.023 1.442 0 50 BDAA in-vitro COc1ccccc1CP(=O)(O)O 71773435 UCXRYXBQDSFGJG-UHFFFAOYSA-N 202.146 1.373 0 50 BDAA CN[C@H]1CCN(C(=O)c2ccsc2)C1 132600903 GADKDOUVUOCRIE-VIFPVBQESA-N 210.302 1.182 0 50 BDAA Cc1cc(-c2ccc(N3CCCC3)nn2)n[nH]1 426387288 NLMXCJYLULUGBI-UHFFFAOYSA-N 229.287 1.775 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@H]2OCCO[C@@H]2C1 230529789 YTGMDYKVUYMIQK-DTORHVGOSA-N 229.276 1.021 0 50 BDAA CN(C)c1ccc(-c2cnn(CCO)c2)cn1 426578732 ORWUASUUEMSLCT-UHFFFAOYSA-N 232.287 1.003 0 50 BDAA C[C@@H]1C[C@H](NC(=O)c2cc(F)c[nH]2)CCO1 294349653 BBBKIEIRVFFMKY-VXNVDRBHSA-N 226.251 1.451 0 50 BDAA CC(C)(C)CC(=O)N[C@H]1CC[C@@H](N)CC1 238144189 MXTMMMIPAAPPOO-MGCOHNPYSA-N 212.337 1.809 0 50 BDAA Cc1[nH][nH]c(=N)c1-c1ccc(O)c(F)c1 2325839045 HMBYUQGOCRXJIB-UHFFFAOYSA-N 207.208 1.642 0 50 BDAA Nc1ccnc(C[C@H]2COc3ccccc3C2)n1 91695574 ZHLQFHQISLNBDQ-JTQLQIEISA-N 241.294 1.853 0 50 BDAA CC[C@@H](NC(=O)c1cnc(C)nc1)[C@H]1C[C@H](O)C1 244716263 LLYOHJOZZSPTPX-YUSALJHKSA-N 249.314 1.064 0 50 BDAA CC1(C)CCC(=O)C[C@H]1N1CCOCC1 725361215 MGTLTQUWAUOHNW-LLVKDONJSA-N 211.305 1.466 0 50 BDAA Cc1ocnc1CNCc1c(C2CC2)cnn1C 1875284604 BCELTEBDZLENLV-UHFFFAOYSA-N 246.314 1.884 0 50 BDAA CC(C)(C)OC(=O)NC[C@]1(F)C[C@H](C(=O)O)C1 1772716895 FEZMFXSHIBGYOB-AGGWVSIMSA-N 247.266 1.714 0 50 BDAA O=C(O)C[C@H](C(=O)O)c1cccc(F)c1 44122578 FCGFKFCICBDDMH-QMMMGPOBSA-N 212.176 1.469 0 50 BDAA in-vitro C=CC(=O)NC1CC2(CCC(C(=O)O)CC2)C1 1776002758 BMCOHNRZKSFAFT-UHFFFAOYSA-N 237.299 1.712 0 50 BDAA C=CC(=O)N1CC(=O)N(C)c2ccccc2C1 1336675602 GNWMKNUUULFVIM-UHFFFAOYSA-N 230.267 1.178 0 50 BDAA CC(C)(C)OC(=O)N1CCNC2(CCC2)C1 82048676 GBQBZVRVWHDCJI-UHFFFAOYSA-N 226.320 1.749 0 50 BDAA in-vitro O=c1cc(C(F)(F)F)c2cn[nH]c2[nH]1 170641237 HPMYGOVTLTVSLD-UHFFFAOYSA-N 203.123 1.270 0 50 BDAA in-vitro Cc1ccc(C)c2c1NC(=O)[C@@H]2CC(=O)O 95496180 SOSVVLLFFNVGFR-MRVPVSSYSA-N 219.240 1.814 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CC2(CCC(=O)C2)C1 95628923 NTVVXWBUFPOSBS-UHFFFAOYSA-N 225.288 1.977 0 50 BDAA in-vitro Cc1ncc(Cn2cc(C[C@H](C)O)nn2)s1 709180500 INVGYBSRSASYRG-ZETCQYMHSA-N 238.316 1.015 0 50 BDAA CCOC[C@H]1CCCN1Cc1n[nH]c(CC)n1 1506421956 WXWMCXHGBGRWNS-SNVBAGLBSA-N 238.335 1.368 0 50 BDAA CC[C@@H]1Oc2ccccc2C(=O)NC1=O 134956 FOYZYIYDHVWEDP-QMMMGPOBSA-N 205.213 1.114 0 50 BDAA in-vitro c1ccc(CCC23CNCC2CNC3)cc1 1800414308 MQQDVKMBKCWFGH-UHFFFAOYSA-N 216.328 1.428 0 50 BDAA CN(C)S(=O)(=O)NC[C@H]1CC[C@@H]2CCC[C@@H]21 1857675518 BQISTMXHOAOVKE-AXFHLTTASA-N 246.376 1.209 0 50 BDAA Cn1c(CCN)nc2cc(Cl)ccc21 11568670 LYBSBRJIPSAKMQ-UHFFFAOYSA-N 209.680 1.728 0 50 BDAA in-vitro Cc1ccccc1-c1[nH][nH]c(=O)c1CCN 12404810 GELYQBFHRGBSLF-UHFFFAOYSA-N 217.272 1.180 0 50 BDAA in-vitro O=C1C[C@H]2C[C@@H](O)[C@@H](C1)N2Cc1ccccc1 142811845 MFGHIESVTDVOSV-IACUBPJLSA-N 231.295 1.353 0 50 BDAA in-vitro Nc1nc(Nc2cccc(Cl)c2)n[nH]1 15924287 RPFUCBPCSIJVSM-UHFFFAOYSA-N 209.640 1.784 0 50 BDAA Nc1cc(Cc2ccc(O)c(N)c2)ccc1O 3877364 KCFVSHSJPIVGCG-UHFFFAOYSA-N 230.267 1.853 0 50 BDAA biogenic,in-vitro O=C(O)c1cccc(N2CCOCC2)c1 4272159 VSKFQESEPGOWBS-UHFFFAOYSA-N 207.229 1.221 0 50 BDAA in-vitro Cc1nccc(NC[C@@H]2CC[C@@H](O)C2)n1 235972428 LVMHQRYAULBBAJ-NXEZZACHSA-N 207.277 1.358 0 50 BDAA CC(C)(O)C(=O)NCC(C)(C)[C@H]1CCCCO1 408514667 VCKOVGGUXZZAGW-SNVBAGLBSA-N 243.347 1.469 0 50 BDAA O=c1ccn(Cc2cccc(Cl)c2)c(=O)[nH]1 111548322 LGSHKWPKPDIKBT-UHFFFAOYSA-N 236.658 1.238 0 50 BDAA Cc1ccc(OC[C@H]2CNC(=O)O2)cc1 207875 FXRPWBAIAMITMB-SNVBAGLBSA-N 207.229 1.482 0 50 BDAA COc1cccc(CCC(=O)O)c1OC 1762244 QPHAUUNQQLRYCJ-UHFFFAOYSA-N 210.229 1.721 0 50 BDAA biogenic c1cnn(CCc2nnc3n2CCCCC3)c1 2356137863 CJDXLJNLPGZHIB-UHFFFAOYSA-N 231.303 1.444 0 50 BDAA C[C@H](O)CNCCOc1ccc2c(c1)CCC2 2879679 NFFZATZVFAYFFR-NSHDSACASA-N 235.327 1.525 0 50 BDAA COCC(=O)N1CC=Cc2ccccc21 3625998 POZLVXCQXAUMAT-UHFFFAOYSA-N 203.241 1.693 0 50 BDAA CC(=O)NCc1nc(-c2cccc(C)c2)no1 6702449 PJOYBBKSSFXKGW-UHFFFAOYSA-N 231.255 1.681 0 50 BDAA O=C1C[C@@H](c2ccccc2)NC(=S)N1 8727497 JIBRFUJNQRGYJA-QMMMGPOBSA-N 206.270 1.122 0 50 BDAA COC(=O)C[C@H]1CN([C@@H]2C=CCCC2)CCO1 226756167 WOKDJWIFJQSRFL-NEPJUHHUSA-N 239.315 1.359 0 50 BDAA CC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1C[C@@H](O)C2 100059798 SEGZJJSZYOEABC-ILWJIGKKSA-N 227.304 1.909 0 50 BDAA C[C@H](CNCCOCCO)c1ccccc1 10436484 DVJBCXIXTVUYON-GFCCVEGCSA-N 223.316 1.389 0 50 BDAA O=C(O)c1cc2nccc(C3CC3)n2n1 2802691 XOVLKCCLXCOOOZ-UHFFFAOYSA-N 203.201 1.305 0 50 BDAA NC(=O)c1cccn1Cc1ccc(F)cc1 21780626 GJOXLRBEGATDID-UHFFFAOYSA-N 218.231 1.774 0 50 BDAA CC1(C)CC(=O)c2cnc3ncnn3c2C1 1389337 FYAVBLYWEOYYAU-UHFFFAOYSA-N 216.244 1.279 0 50 BDAA Oc1cc(C(F)(F)C(F)(F)F)[nH]n1 2536619 ZDLSKOYLEDXHJD-UHFFFAOYSA-N 202.082 1.769 0 50 BDAA O=C1NC(=O)[C@@H](c2ccc(Cl)cc2)N1 2890766 VPZYKVWVBSWFFL-SSDOTTSWSA-N 210.620 1.221 0 50 BDAA Nc1c[nH]c2ncc(Br)nc12 219347342 FSILLCUEWRUWFY-UHFFFAOYSA-N 213.038 1.303 0 50 BDAA C[C@H]1CC(=O)N(OCc2ccccc2)C1 34369910 LXTJOZDDAXQXMK-JTQLQIEISA-N 205.257 1.987 0 50 BDAA CC1(C)NC(=O)[C@H](C(Cl)(Cl)Cl)O1 71773018 LHDKRDIYLNDUIA-GSVOUGTGSA-N 232.494 1.608 0 50 BDAA Cc1c[nH]cc(C(=O)N[C@@H]2CC=CCC2)c1=O 334032161 DFHFIZXKFZDHSW-SNVBAGLBSA-N 232.283 1.522 0 50 BDAA C[C@@H]1CCO[C@@H]1C(=O)N1CC2(CCCOC2)C1 334680371 KMZVICBIDPQMEH-MNOVXSKESA-N 239.315 1.050 0 50 BDAA CN(CC(F)(F)F)[C@H]1CC[C@H](O)CC1 335385875 BUYPKRACJQKHJU-ZKCHVHJHSA-N 211.227 1.784 0 50 BDAA CCc1ccc(C(=O)N[C@@H]2CCCN(CC)C2)[nH]1 223167284 BJWFYFDFGDFCDS-GFCCVEGCSA-N 249.358 1.791 0 50 BDAA CSc1ncc(Br)c2nncn12 196928636 PYXSQRIHTWWWIN-UHFFFAOYSA-N 245.105 1.609 0 50 BDAA COc1ccccc1[C@H]1[C@@H](C(=O)O)CC(=O)N1C 40162860 PIIHILKJSXOOPP-CABZTGNLSA-N 249.266 1.299 0 50 BDAA OCCOc1ncccc1Br 42376445 OYHCSVAQQLLOLR-UHFFFAOYSA-N 218.050 1.215 0 50 BDAA O=C(O)COc1ccc(Cl)c(C(=O)O)c1 197376284 IUVWBGALESQXLB-UHFFFAOYSA-N 230.603 1.502 0 50 BDAA CCn1cc(CNc2cccc3nn[nH]c23)cn1 623051487 LRBUYXWMMPBTBH-UHFFFAOYSA-N 242.286 1.786 0 50 BDAA CC(C)[C@H]1CN(C(=O)c2ccc[nH]2)C[C@@H]1N(C)C 91416506 AWSHEFSKVDDVCD-YPMHNXCESA-N 249.358 1.673 0 50 BDAA CC(=O)N[C@@H]1CCN(c2cc(C3CC3)ncn2)C1 91907619 AJSKJIFXYKPDRQ-LLVKDONJSA-N 246.314 1.069 0 50 BDAA CC[C@@H]1CCN(c2cc(C)nc3ncnn23)C1 268050909 SUCOKUHHCJZHAA-SNVBAGLBSA-N 231.303 1.669 0 50 BDAA COC(=O)[C@H]1CN([C@@H]2C=CCCC2)C[C@@H](C)O1 246418048 JQUOXGJBBYPQAR-IJLUTSLNSA-N 239.315 1.357 0 50 BDAA N[C@@H]1CC[C@@H]2CN(C(=O)C3CCCC3)C[C@H]21 185171289 WALAXMSPGJGGGP-IJLUTSLNSA-N 222.332 1.372 0 50 BDAA COCC(C)(C)CNC(=O)c1ccn(C)c1C 534665378 UTFMLZSPCUFDCP-UHFFFAOYSA-N 238.331 1.736 0 50 BDAA O=C(NCc1cc(C2CC2)on1)c1cn[nH]c1 534652444 FDXWXLFNMBNHKT-UHFFFAOYSA-N 232.243 1.205 0 50 BDAA CC[C@@H]1C[C@H](O)CN1C(=O)OC(C)(C)C 208733383 KUVPFTTYCKTIPS-BDAKNGLRSA-N 215.293 1.767 0 50 BDAA CC(C)Cc1nc(Br)n[nH]1 36047684 RJITVBCZEZOLIH-UHFFFAOYSA-N 204.071 1.766 0 50 BDAA in-vitro COCC1(CNC(=O)c2ccncc2C)CCC1 282557009 FGJZCCFFWNNCFG-UHFFFAOYSA-N 248.326 1.937 0 50 BDAA O=Cc1cnc(-c2ccc(C(=O)O)o2)cn1 725260993 DLOMPSWUVAGGIX-UHFFFAOYSA-N 218.168 1.247 0 50 BDAA Cc1nonc1CN(C)Cc1cnn(C(C)C)c1 670447685 HCQGZKPZIKMTQW-UHFFFAOYSA-N 249.318 1.787 0 50 BDAA COc1c(Br)[nH]ccc1=O 66054281 DOXWIDZUNWGGBU-UHFFFAOYSA-N 204.023 1.146 0 50 BDAA in-vitro C=CC(=O)NC[C@@]1(CO)C[C@H]1c1ccc(F)cc1 1875374596 AAOBQZCQNFJCQC-GXTWGEPZSA-N 249.285 1.594 0 50 BDAA C=CC(=O)N[C@@H](c1ccc[nH]1)C(F)(F)F 1875375540 CZERLMXPYHNLFK-QMMMGPOBSA-N 218.178 1.920 0 50 BDAA Cc1ccccc1C[C@@](C)(C(=O)O)n1ccnn1 1776004224 PADUCEDECAVEOA-ZDUSSCGKSA-N 245.282 1.629 0 50 BDAA O=c1ccccn1CCn1cc(C2CCC2)nn1 899707804 YEJAMXHEDNHISD-UHFFFAOYSA-N 244.298 1.408 0 50 BDAA CC(=O)N[C@H](CCc1ccccc1)CC(=O)O 686784732 BKTGEFWYDOHNFT-GFCCVEGCSA-N 235.283 1.599 0 50 BDAA COc1ccc(OCCn2cncn2)cc1 618100 JBUKUIBTDBRRAD-UHFFFAOYSA-N 219.244 1.366 0 50 BDAA C[C@@H](NC(=O)[C@]1(C)CCCO1)c1ccon1 408095104 LCAPBGLFGYCGJI-KCJUWKMLSA-N 224.260 1.421 0 50 BDAA Cc1nc(=NCc2cnc(Cl)cn2)s[nH]1 408524749 YRXBSKVROMZIEE-UHFFFAOYSA-N 241.707 1.324 0 50 BDAA CCC1(CC)CCCN(CC(N)=O)CC1 190411865 NAOWZBHITOMORN-UHFFFAOYSA-N 212.337 1.764 0 50 BDAA CC(=O)NCCCN[C@@H]1CC(C)(C)C[C@H]1C 193121629 IINRZBZLMMKGAA-ZYHUDNBSSA-N 226.364 1.927 0 50 BDAA Fc1ccc(-c2cnc3nonc3n2)cc1 1848442107 MGDXGFZTVHJHJG-UHFFFAOYSA-N 216.175 1.819 0 50 BDAA C[C@@H]1c2ccccc2N[C@@H]2CNC(=O)[C@H]21 216213475 VWIRWASLWCIGMZ-ONOSFVFSSA-N 202.257 1.330 0 50 BDAA in-vitro CCOC(=O)c1ccn(-c2ccc(N)cc2F)n1 408717782 UFOQGRBBZGGQLG-UHFFFAOYSA-N 249.245 1.770 0 50 BDAA CCOCCOc1ccc(C(=O)O)cc1 9826402 APCMOTIDHJISLL-UHFFFAOYSA-N 210.229 1.800 0 50 BDAA in-vitro O=C(O)[C@@H]1CC[C@H](c2ccccc2)CN1 757123061 QPLXWXRHYMFLQF-QWRGUYRKSA-N 205.257 1.607 0 50 BDAA CC(=O)N1CCC[C@@H](CN2CCCC2)C1 19228823 CUBJWUIMKZQYKM-LBPRGKRZSA-N 210.321 1.341 0 50 BDAA COc1cc2c(cc1OC)CNCCC2 22057922 QHNGDKGTMYVCMX-UHFFFAOYSA-N 207.273 1.740 0 50 BDAA in-vitro O=S(=O)(C[C@H]1CCCNC1)c1ccccc1 11967510 YMIXVHSVINSUPQ-NSHDSACASA-N 239.340 1.460 0 50 BDAA CCO[P@](=O)(O)O[P@](=O)(O)OCC 5463312 RUZMUTWCUZLWQU-UHFFFAOYSA-N 234.081 1.277 0 50 BDAA OCCCc1nnc(S)n1-c1ccccc1 5804603 NXQYJFFFOCXEOM-UHFFFAOYSA-N 235.312 1.481 0 50 BDAA O=C(O)c1ccc(N2CCOCC2)s1 12370490 JCTWKLSFVFWKAB-UHFFFAOYSA-N 213.258 1.283 0 50 BDAA Cc1ccn2ncc(NC(=O)[C@H]3CCOC3)c2c1 1857723620 NXLOYTBHGCCLOZ-JTQLQIEISA-N 245.282 1.618 0 50 BDAA Cn1cccc(-c2nccn2[C@@H]2CCOC2)c1=O 1857727407 RBTHAXWLNFKMAC-SNVBAGLBSA-N 245.282 1.210 0 50 BDAA Clc1cncc(Cl)c1N1CCNCC1 127219 GPCFTLKHUONISF-UHFFFAOYSA-N 232.114 1.798 0 50 BDAA in-vitro Cc1cccc(N2C[C@H](C(=O)O)CC2=O)c1 317002 FEIYFABONGDZKQ-SECBINFHSA-N 219.240 1.433 0 50 BDAA in-vitro COc1cc(CCC(=O)O)cc(OC)c1 2580665 LMBOJOXVLORKSQ-UHFFFAOYSA-N 210.229 1.721 0 50 BDAA in-vitro COc1c(Br)cccc1CO 2561210 VUMYHCICIPHSKN-UHFFFAOYSA-N 217.062 1.950 0 50 BDAA in-vitro CCc1ccc(CN2CCN(CCO)CC2)cc1 19606852 WNFQRFTYETXGEL-UHFFFAOYSA-N 248.370 1.359 0 50 BDAA CC(C)Oc1ccc(C(=O)Nc2nc[nH]n2)cc1 13119478 UFEYDPUWQGUTLK-UHFFFAOYSA-N 246.270 1.844 0 50 BDAA N[C@H](Cc1ccnc(C(F)(F)F)c1)C(=O)O 1857781234 ZYSHLPWHTPDRSS-ZCFIWIBFSA-N 234.177 1.055 0 50 BDAA COc1ccccc1O/C(=C/C(=O)O)C(=O)O 252487844 ICINKPCFYJQJJL-RMKNXTFCSA-N 238.195 1.127 0 50 BDAA O=C(O)CCC(=O)N1CCc2cc(F)ccc21 154275 ZDCJLZIXLLVVRJ-UHFFFAOYSA-N 237.230 1.580 0 50 BDAA C[C@@H]1C[C@H](C(F)(F)F)n2nc(C(=O)O)cc2N1 351354 FSBMSOUGCFEYBD-INEUFUBQSA-N 249.192 1.889 0 50 BDAA C=C1C(=O)OCC(C)(C)N1C(=O)c1ccccc1 442036 DPLIWLFMAVPZMP-UHFFFAOYSA-N 245.278 1.978 0 50 BDAA N[C@H](CCSCc1ccccc1)C(=O)O 1655441 KIPDMPPOTUGMPW-SNVBAGLBSA-N 225.313 1.722 0 50 BDAA Cc1cccc(N[C@@H]2SC(=O)NC2=O)c1 3865891 PUQNPNSSJGZZIS-SECBINFHSA-N 222.269 1.716 0 50 BDAA Cc1c(Cl)cccc1N(C=O)CC(=O)O 4542408 CVPOKUIHZYQGAA-UHFFFAOYSA-N 227.647 1.696 0 50 BDAA COc1ccccc1N1CCN(CCCN)CC1 6275305 OVGGXHMQXIQOBR-UHFFFAOYSA-N 249.358 1.166 0 50 BDAA O=c1cn[nH]c(Nc2ccccc2Cl)n1 9171951 AAGORQRNFGFHMI-UHFFFAOYSA-N 222.635 1.562 0 50 BDAA C/C=C1\[C@H]2C=C(C)C[C@]1(N)c1ccc(=O)[nH]c1C2 9411213 ZRJBHWIHUMBLCN-YQEJDHNASA-N 242.322 1.998 0 50 BDAA biogenic,world N=c1ccccn1C[C@H](O)COc1ccccc1 100310361 QDHFHBIBVRWJLD-LBPRGKRZSA-N 244.294 1.407 0 50 BDAA Fc1ccc(C2=Nn3cnnc3SC2)cc1 6863222 KQXJTXFRKLEZCD-UHFFFAOYSA-N 234.259 1.775 0 50 BDAA S=C1NCN(Cc2ccccc2Cl)CN1 20374944 QLMRVRWKWPLXIU-UHFFFAOYSA-N 241.747 1.535 0 50 BDAA NNc1ncnc2cc(Br)ccc12 253431127 GKRZGUZCXKSONM-UHFFFAOYSA-N 239.076 1.678 0 50 BDAA Cc1cccc(NC(=O)/C=C\C(=O)O)c1 31638490 GTNDLSMAJWWVCH-WAYWQWQTSA-N 205.213 1.574 0 50 BDAA O=C(O)/C=C/C(=O)Nc1ccc2ncoc2c1 2509215 GJGKHXQRSGZBLY-ONEGZZNKSA-N 232.195 1.407 0 50 BDAA O=C(O)c1csc(C[C@@H]2CCCNC2)n1 257895120 BIZVDNZQFREHHY-ZETCQYMHSA-N 226.301 1.383 0 50 BDAA C[C@H]1OCC[C@H]1S(=O)(=O)CC1CCCC1 126122321 FVHANYVWKHUHHH-MWLCHTKSSA-N 232.345 1.769 0 50 BDAA C[C@@]12CCN(Cc3cnn[nH]3)C[C@H]1C2(F)F 336275607 XGSKPDKVGOHKHZ-RKDXNWHRSA-N 228.246 1.282 0 50 BDAA CCC[C@H](N)C(=O)OCc1ccccc1 34856083 WPAVHKMJWQCKLE-NSHDSACASA-N 207.273 1.857 0 50 BDAA CN(C)/C=C\S(=O)(=O)Cc1ccccc1 44628632 HKPWBWDXXXTDQB-HJWRWDBZSA-N 225.313 1.634 0 50 BDAA CC(C)NC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O 138429512 XWRKIOGRAKZBPG-AATLWQCWSA-N 225.288 1.258 0 50 BDAA CCSCCSc1nnc(CNC)n1C 426399283 UQIZOWDLACHXCD-UHFFFAOYSA-N 246.405 1.380 0 50 BDAA CC(=O)N(C)Cc1ccc(CCN(C)C)cc1 144643318 KNXJLZLISIBMGX-UHFFFAOYSA-N 234.343 1.769 0 50 BDAA CC[C@H]1C(=O)Nc2c(OC)cccc2C(=O)N1C 534590057 ZBEBRBPXKMCDSE-VIFPVBQESA-N 248.282 1.498 0 50 BDAA Cc1ccnc(CNC(=O)c2oc(C)nc2C)c1 294429218 ZSBMVCCZAYLYAT-UHFFFAOYSA-N 245.282 1.925 0 50 BDAA CCc1cc(-c2ccnn2CC)nc(N(C)C)n1 823550839 WRJPWFVFNVOIJE-UHFFFAOYSA-N 245.330 1.988 0 50 BDAA COC(=O)c1ccc2nc(COC(C)=O)[nH]c2c1 585135871 GYVBLGHFVKCFQY-UHFFFAOYSA-N 248.238 1.413 0 50 BDAA Cc1nc(-c2cccnc2)[nH]c1C(=O)NC1CC1 1875281000 KRVFWYXHKFOZHB-UHFFFAOYSA-N 242.282 1.672 0 50 BDAA CCC[C@@H]1CN=C(N[C@H](C)CSC)N1 1776004206 OKCKYAXXZXIXMC-RKDXNWHRSA-N 215.366 1.455 0 50 BDAA NC(=O)[C@@H]1CCCC[C@@H]1NC[C@H]1CCCCO1 249404103 WAHHPEMMEVDRLM-UTUOFQBUSA-N 240.347 1.189 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@@]2(C[C@H]2N)C1 76644083 CWXFYOHHOPHYMT-LDYMZIIASA-N 212.293 1.345 0 50 BDAA in-vitro Cc1cnccc1C(=O)N1CCO[C@H]2CCC[C@H]21 274432235 MSMOAJZVWHNJGH-OLZOCXBDSA-N 246.310 1.784 0 50 BDAA CO[C@H](C)[C@H](C)NC(=O)N1CCO[C@@H](C)[C@H]1C 188793761 BCKMPBDTOBDASK-ZDCRXTMVSA-N 244.335 1.229 0 50 BDAA CO[C@H](C)[C@H](C)NC(=O)N1CCO[C@@H](C)[C@@H]1C 188793782 BCKMPBDTOBDASK-MMWGEVLESA-N 244.335 1.229 0 50 BDAA COc1cccc(-c2cnc(N)cn2)c1F 214428091 IOQJIMKTXHVVMI-UHFFFAOYSA-N 219.219 1.874 0 50 BDAA CCn1nccc1CN1CCC[C@H]([C@@H](C)O)C1 195566321 RYCHEEHJNIKPGP-NEPJUHHUSA-N 237.347 1.496 0 50 BDAA Cn1cccc(-c2nccn2[C@H]2CCOC2)c1=O 1857727406 RBTHAXWLNFKMAC-JTQLQIEISA-N 245.282 1.210 0 50 BDAA CC(=O)NCCn1ccnc1-c1ccc(C)cn1 1875250782 GZKDXEVKBCHRDV-UHFFFAOYSA-N 244.298 1.390 0 50 BDAA COC1(C)CCN(C(=O)c2ccon2)CC1 408101638 QIWOILIWFGQXCS-UHFFFAOYSA-N 224.260 1.316 0 50 BDAA CC1(C)C[C@@H]1c1noc(CC[C@H]2CCC(=O)N2)n1 333861415 RTCLGJWRARVVLB-RKDXNWHRSA-N 249.314 1.794 0 50 BDAA Cc1ccc(-n2nncc2CC(=O)O)cc1 11888032 MPUKNLUVWATMIK-UHFFFAOYSA-N 217.228 1.203 0 50 BDAA C[C@H]1CN(Cc2ccc(C(=O)O)cc2)C[C@H](C)O1 11993499 PDXOUFOUVXIPDL-QWRGUYRKSA-N 249.310 1.994 0 50 BDAA O=C(Nc1ccccn1)[C@H](O)c1ccccc1 258684 FPOGTSHZRWBREI-GFCCVEGCSA-N 228.251 1.754 0 50 BDAA O=C(O)[C@@H]1C[C@@H](Cc2ccccc2)CN1 4241295 JQVMMZMKXGQVGQ-MNOVXSKESA-N 205.257 1.292 0 50 BDAA in-vitro CC(C)(C)NCc1ccc(OCC(N)=O)cc1 6701953 UYFJXQJVWIDLEW-UHFFFAOYSA-N 236.315 1.439 0 50 BDAA CC[C@H](C)[C@H](O)CNC(=O)[C@H]1CCC[C@H](N)C1 262613494 CGIFXWHBERYBFL-FIQHERPVSA-N 242.363 1.027 0 50 BDAA Cc1cc(C)nc(N[C@@H](C)c2ncnn2C)n1 276866740 JBCOPBQUMBGIHT-VIFPVBQESA-N 232.291 1.395 0 50 BDAA O=C(c1cc[nH]n1)N1CCC[C@]2(C1)OC[C@@H]1C[C@@H]12 2325782900 MEVXRWLGOUYOLS-OUJBWJOFSA-N 247.298 1.051 0 50 BDAA CCOC(=O)c1cnn2c(C)c(C(C)=O)cnc12 40677 LJKIUSCSHZCQKB-UHFFFAOYSA-N 247.254 1.417 0 50 BDAA O=C1C=C(Nc2ccc(Cl)cc2)CN1 179020 HFHZSFVKNZWDGM-UHFFFAOYSA-N 208.648 1.766 0 50 BDAA Cc1nccn1S(=O)(=O)c1ccc(F)cc1 321449 BNEISNBFJQBVQH-UHFFFAOYSA-N 240.259 1.568 0 50 BDAA O=C(Nc1cccc(Cl)c1)Nn1cnnc1 329885 UOWPKVIDUNKFOK-UHFFFAOYSA-N 237.650 1.707 0 50 BDAA in-vitro O=C1c2ccccc2C(=O)N1[C@H]1CCC[C@@H](O)C1 401655 FBLDVWHNOYBREN-VHSXEESVSA-N 245.278 1.586 0 50 BDAA COc1cc(CO)c(Br)cc1O 470067 YDQFFDILHFWMRX-UHFFFAOYSA-N 233.061 1.656 0 50 BDAA Cc1cccc(N2CCN(CCC(=O)O)CC2)c1 1561662 GDDMWIBZSURPKZ-UHFFFAOYSA-N 248.326 1.592 0 50 BDAA COc1cc(OC)c(OC)cc1C[C@H](C)N 2015685 TVSIMAWGATVNGK-QMMMGPOBSA-N 225.288 1.602 0 50 BDAA biogenic,in-vitro COc1cccc(OC2CCNCC2)c1 2513141 DNZZLFXWMVOBBV-UHFFFAOYSA-N 207.273 1.826 0 50 BDAA in-vitro CCc1ccccc1N1C(=O)CC(=O)NC1=O 4119826 TYBRNGGSYFYIRM-UHFFFAOYSA-N 232.239 1.222 0 50 BDAA O[C@H](CN[C@H]1CCCSC1)c1ccncc1 134815823 BWPGBXWKTWWLHR-NWDGAFQWSA-N 238.356 1.600 0 50 BDAA O=C(O)C1[C@H]2CC[C@H]1[C@@H]1CC[C@@H]2C1C(=O)O 104291683 OPIRQTIRXFXKOA-JTJBYKHLSA-N 224.256 1.454 0 50 BDAA Cc1ccn2cc(CCC(=O)O)nc2n1 64038058 UCNAZGDAZBMRNL-UHFFFAOYSA-N 205.217 1.055 0 50 BDAA c1cncc(N=c2[nH]ncn2C[C@@H]2CCCO2)c1 333129349 ASEGDRQVHJEAMG-NSHDSACASA-N 245.286 1.018 0 50 BDAA CC[C@H](CO)n1cnc2scc(C)c2c1=O 32593091 ORCWKCDRKYQJSH-MRVPVSSYSA-N 238.312 1.710 0 50 BDAA C[C@H]1C[C@@H](O)c2ccsc2S1(=O)=O 38339234 NFUQUGUUAUVBMO-CAHLUQPWSA-N 218.299 1.347 0 50 BDAA O=S(=O)(CC1CC1)N1CCC[C@@H]2CCC[C@@H]21 334625610 FHJVNSMZYCYTOW-RYUDHWBXSA-N 243.372 1.991 0 50 BDAA CS[C@@H](C)c1nc(-c2cncn2C)no1 336427779 BSZROTVDMMJIMP-LURJTMIESA-N 224.289 1.894 0 50 BDAA C[C@@H](C(=O)NCC[C@H]1CCNC1)c1cccnc1 262588280 PYOBUNOSJMWANE-VXGBXAGGSA-N 247.342 1.301 0 50 BDAA CN(C)C(=O)c1ccc(Oc2ncccn2)cc1 72437407 DDPSREFFOOWHPR-UHFFFAOYSA-N 243.266 1.971 0 50 BDAA CC[C@H](O)CN[C@H](c1cnn(C)c1)C(C)(C)C 339077314 LFRXZEBYVMRHOS-NWDGAFQWSA-N 239.363 1.868 0 50 BDAA CCOC(=O)c1cnc2cc(C)nn2c1Cl 95830152 CMIZKEXUPWJMQL-UHFFFAOYSA-N 239.662 1.868 0 50 BDAA O=C(O)c1cc(OC(F)F)cnc1F 263623246 FXUIAFVPSYQSFV-UHFFFAOYSA-N 207.107 1.520 0 50 BDAA CC1(C(=O)NCc2nc(C(F)F)no2)CC1 633479060 OHIZGMVZKMUHLR-UHFFFAOYSA-N 231.202 1.424 0 50 BDAA CNc1nc(N2CCC[C@H](C)C2)ncc1F 725272358 PHXRADKFDMTGEN-QMMMGPOBSA-N 224.283 1.894 0 50 BDAA CCN1CCC[C@H]1CN1C[C@@H]2CC[C@H](C1)[C@H]2N 823110221 UOAQVTDEMOWMPC-CRWXNKLISA-N 237.391 1.140 0 50 BDAA Cc1nc(O)c(Cl)c(NCC2(CO)CC2)n1 584901290 RFNYRCBERRRNGX-UHFFFAOYSA-N 243.694 1.328 0 50 BDAA C[C@H]1C[C@H]1c1nc(-c2cccnc2O)no1 888093048 XSFZFAQWSGOXTN-POYBYMJQSA-N 217.228 1.961 0 50 BDAA CC1(C)C[C@@]1(C)CNC(=O)NCC1(N)CCC1 892054176 SHOVQMWNNRKMLR-LBPRGKRZSA-N 239.363 1.603 0 50 BDAA CC(C)[C@H]1OCC[C@@H]1CNC(=O)c1cncnc1 273714882 FWCUXLGKJPJKAY-ZYHUDNBSSA-N 249.314 1.268 0 50 BDAA C=CC(=O)N1CCC=C(Br)C1 404405651 WNEBSCLSKFIPST-UHFFFAOYSA-N 216.078 1.684 0 50 BDAA NC(=O)N[C@@H]1CCN(CCC2CCCC2)C1 408022614 NXKTUPKUDMZTAO-LLVKDONJSA-N 225.336 1.309 0 50 BDAA C[C@H]1C[C@@H](CN(C)Cc2nc[nH]n2)CCO1 408145063 PKSMCXUEDYQTHS-UWVGGRQHSA-N 224.308 1.052 0 50 BDAA C[C@H]1OCCC[C@H]1C(=O)Nc1ccncc1F 191048409 FNGILYMQKHACNN-RKDXNWHRSA-N 238.262 1.974 0 50 BDAA CCOC(=O)[C@H](CC(C)C)NC(C)=O 1563625 CVLYKMBNKKBAHO-VIFPVBQESA-N 201.266 1.100 0 50 BDAA in-vitro C[C@H](O)C1(C(=O)OCc2ccccc2)CC1 223654726 JGWHKBIJADJSPL-JTQLQIEISA-N 220.268 1.891 0 50 BDAA O=C(O)[C@H]1CCS(=O)(=O)c2ccccc21 117298994 SIXDNAOJMRQGSG-QMMMGPOBSA-N 226.253 1.032 0 50 BDAA in-vitro Cn1cnc(NC(=O)c2cccc(F)c2)n1 334206130 YVRYZGJKUVEKEO-UHFFFAOYSA-N 220.207 1.207 0 50 BDAA CC(C)c1ncncc1C(=O)N1CCC[C@@H](N)C1 262507409 IWBJWQPKDXQLEX-SNVBAGLBSA-N 248.330 1.163 0 50 BDAA COc1ccc(N2C(=N)C(C)(C)NC2=O)cc1 5050237 GNDODQVDJHFINE-UHFFFAOYSA-N 233.271 1.981 0 50 BDAA O=S(=O)(O)c1cc(O)c2cc(O)ccc2c1 5252429 FBYMBFPXCCVIRA-UHFFFAOYSA-N 240.236 1.498 0 50 BDAA C[P@@](=O)(O)c1nccn1-c1ccccc1 11535665 YMGAVFDNVCSYTQ-UHFFFAOYSA-N 222.184 1.398 0 50 BDAA Nc1ccc(I)cn1 19143839 IVILGUFRMDBUEQ-UHFFFAOYSA-N 220.013 1.268 0 50 BDAA in-vitro CNCCN1CCC(OCc2ccccc2)CC1 200482804 HBOJWAYLSJLULG-UHFFFAOYSA-N 248.370 1.887 0 50 BDAA in-vitro COc1ccccc1C(=O)Nc1nc[nH]n1 18169752 QFYGXZLZBIICHZ-UHFFFAOYSA-N 218.216 1.066 0 50 BDAA CCC[C@H](N)C(=O)N(C)[C@H]1CCN(C)[C@H](C)C1 262680875 XGGPDQSXYNFCCM-WOPDTQHZSA-N 241.379 1.055 0 50 BDAA CN(Cc1cc[nH]n1)C(=O)c1ncoc1C1CC1 328807282 CUZGEPICNSVVEX-UHFFFAOYSA-N 246.270 1.547 0 50 BDAA CCCCN1C(=O)[C@@H]2CCC(=O)C[C@H]2C1=O 2955817 MJPGYDKHGVVPDN-NXEZZACHSA-N 223.272 1.141 0 50 BDAA Cc1c(C2CCOCC2)[nH][nH]c1=NC(=O)C1CC1 2325782328 ONAMDQWBKDHUSI-UHFFFAOYSA-N 249.314 1.383 0 50 BDAA Nc1ccc(C(=O)NC[C@H]2CCCO2)cc1 128508 VFMDYLPJOGARCK-LLVKDONJSA-N 220.272 1.178 0 50 BDAA Cc1ccc(N2C(=O)CN(C)C2=S)cc1C 462443 GAAVZKGJIBQOGW-UHFFFAOYSA-N 234.324 1.867 0 50 BDAA CCC[C@H](C)c1nnc(NS(C)(=O)=O)s1 614969 AHBLXQZDNPVMHC-LURJTMIESA-N 249.361 1.813 0 50 BDAA CC(C)CNC(=O)C(=O)Nc1ccccc1F 2864788 TZTPDTKQQFNGJN-UHFFFAOYSA-N 238.262 1.536 0 50 BDAA Cc1cccc(-n2c(C)cc(=O)[nH]c2=O)c1C 9024565 AYPPVAGOMZBBPI-UHFFFAOYSA-N 230.267 1.451 0 50 BDAA COc1cccc2c1O[C@@]1(O)CCN(C)C[C@@H]1C2 101366873 ATSWJHVQQMWTTL-FZMZJTMJSA-N 249.310 1.270 0 50 BDAA COC(=O)c1cnc(Cl)nc1Cl 26898785 FNNAWVXVOHNOFF-UHFFFAOYSA-N 207.016 1.570 0 50 BDAA in-vitro COC(=O)[C@H](C)CN(C)[C@@H](C)c1noc(C)n1 252527866 DOBNSAUZPPUMMQ-SFYZADRCSA-N 241.291 1.180 0 50 BDAA C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)c1cccnc1 237455088 DEEFIDSIQKPVOF-KOLCDFICSA-N 248.282 1.261 0 50 BDAA C[C@@H](CN(C)C(=O)c1ccc(F)nc1)C(=O)O 235091662 NPMLKNRFPCVONH-ZETCQYMHSA-N 240.234 1.013 0 50 BDAA C[C@H](CCC1CC1)N[C@H]1CCc2nnnn2CC1 333588781 UYNXJUHOCLRVOL-PWSUYJOCSA-N 249.362 1.546 0 50 BDAA Cc1ccc(C(N)=O)c(-c2c(C)noc2C)n1 32593103 KJDJPIMFYUKLNP-UHFFFAOYSA-N 231.255 1.761 0 50 BDAA O=C1CC(C(=O)N[C@@H]2CCCC[C@H]2F)C1 335208625 GRVCSWYPVPGGDY-NXEZZACHSA-N 213.252 1.362 0 50 BDAA CCOCCCC(=O)N1CC[C@@H](OC)C[C@H]1C 241124187 JGDNUXMUKMCXHF-VXGBXAGGSA-N 243.347 1.829 0 50 BDAA CC[C@H](C(=O)O)n1cnc(Br)n1 223250510 XSJSENUYLIFHEL-SCSAIBSYSA-N 234.053 1.076 0 50 BDAA C[C@H]1CN(Cc2cncn2C)CCC1(F)F 290005238 ZHIKSXPADUCWIG-VIFPVBQESA-N 229.274 1.897 0 50 BDAA NN1CCN(Cc2cccc3ccccc23)CC1 95081360 QNPZOBQZIDXWQJ-UHFFFAOYSA-N 241.338 1.831 0 50 BDAA C=CC(=O)N[C@@H](c1cccnc1)C1CC1 863970213 FQAJTDMFBFQEMF-GFCCVEGCSA-N 202.257 1.835 0 50 BDAA COC[C@H](C)Nc1nnc(-c2cccnc2)o1 863981155 YHXDKJYSFXADIT-QMMMGPOBSA-N 234.259 1.578 0 50 BDAA CCO[C@H](C)C(=O)NCCn1cccc1 266730503 JNAKWMPDGSSJOH-SNVBAGLBSA-N 210.277 1.029 0 50 BDAA CC1(C)CC(C(=O)O)(n2ccnn2)CC1(C)C 1875299072 XZAQBIMEGUVZTQ-UHFFFAOYSA-N 237.303 1.904 0 50 BDAA C=CC(=O)NC1CC2(CCC(CO)CC2)C1 1875374928 JYNOOJXTRFMQFF-UHFFFAOYSA-N 223.316 1.620 0 50 BDAA CCc1nccc(CNCc2csc(N)n2)n1 952860128 FQADUOLUYAOZDJ-UHFFFAOYSA-N 249.343 1.368 0 50 BDAA N[C@H](C1CCCC1)C1(O)C[C@@H]2CC[C@H](C1)N2 958528569 VFSCKUSRFPFELG-DAAZQVBGSA-N 224.348 1.149 0 50 BDAA C[C@@H](NC1(C(N)=O)CC1)[C@H]1C[C@H]2C=C[C@H]1C2 888095422 CXSXDDMBKHLDRZ-VPOLOUISSA-N 220.316 1.195 0 50 BDAA CC1(C)C(=O)N[C@@H]2CC[C@H](C(=O)O)C[C@H]21 1772716124 QXLIXMLOBUMALG-XLPZGREQSA-N 211.261 1.012 0 50 BDAA C=CC(=O)N[C@H]1CC(=O)N(Cc2ccccc2)C1 1776000264 JXZQKWPZESFFRW-LBPRGKRZSA-N 244.294 1.090 0 50 BDAA C=CC(=O)N[C@@H](CO)[C@H]1CCc2ccccc21 1776003839 BBJBBRUOWJGACA-STQMWFEESA-N 231.295 1.380 0 50 BDAA C=CC(=O)N1CCCC[C@@H]1[C@@H]1CCCO1 1776006470 QIPQELLOMSFGLW-MNOVXSKESA-N 209.289 1.733 0 50 BDAA CCC(=O)NC[C@@H]1CCC2(CCC2)CN1C 1776006919 ZOAZUKPYNLDSHX-NSHDSACASA-N 224.348 1.777 0 50 BDAA NCCCCC[C@@](N)(C(=O)O)c1ccccc1 12404577 GXCSQSLTSHYQHE-ZDUSSCGKSA-N 236.315 1.444 0 50 BDAA O=C([C@@H]1CNc2ccccc21)N1CCCCN1 1354157302 ARBDDQOMEYNDOI-LLVKDONJSA-N 231.299 1.323 0 50 BDAA Cc1nnc2n1-c1ccc(Cl)cc1C(=O)NC2 39261682 LHUBAPWIYFPXRQ-UHFFFAOYSA-N 248.673 1.473 0 50 BDAA in-vitro CC[C@@H]1OCCC[C@H]1C(=O)Nc1cc(C)n[nH]1 277094644 BUEOSDDBZRCZFF-ZJUUUORDSA-N 237.303 1.862 0 50 BDAA C[C@H]1C[C@@H](NCC[S@](C)=O)CC[C@H]1C 170081872 HLOOXACEJIAOHT-ZHPDPMBESA-N 217.378 1.779 0 50 BDAA CCC1(CNC(=O)[C@H]2CCCOC2)CC1 170022534 FWHFRGIXOYIUIR-JTQLQIEISA-N 211.305 1.719 0 50 BDAA C[C@@H](NC(=O)[C@@]1(C)CCCO1)c1ccon1 408095106 LCAPBGLFGYCGJI-LDYMZIIASA-N 224.260 1.421 0 50 BDAA Cc1ncsc1-c1nc(-c2nccn2C)no1 225595960 ATJOUAYBKVGDJK-UHFFFAOYSA-N 247.283 1.902 0 50 BDAA COc1cc(N)ccc1NC(=O)C(C)C 468534 YVMMJJKIFNOYEE-UHFFFAOYSA-N 208.261 1.872 0 50 BDAA in-vitro Nc1cccc(Br)c1CC(=O)O 216459667 VPNLHNHETPWGOV-UHFFFAOYSA-N 230.061 1.658 0 50 BDAA Nc1cncc(-c2cccc(CC(=O)O)c2)c1 1242262125 IJEPENRONOYTCL-UHFFFAOYSA-N 228.251 1.958 0 50 BDAA Nc1ncc(C(=O)C2CCOCC2)s1 720163751 FJTNUFYLUWCZRO-UHFFFAOYSA-N 212.274 1.335 0 50 BDAA CN(C)C(=O)c1ccc(Br)o1 12914688 YCJKKQRKIVZSLB-UHFFFAOYSA-N 218.050 1.744 0 50 BDAA in-vitro CN1CC[C@@H](N)[C@@H](Cc2ccccc2)C1 19090377 DPPPALZSPFEMNV-QWHCGFSZSA-N 204.317 1.508 0 50 BDAA in-vitro O=Cc1cnn(-c2ccc(F)cc2F)c1 19430600 KHJNQQRBDAAYEF-UHFFFAOYSA-N 208.167 1.963 0 50 BDAA in-vitro Cc1cccnc1[C@H](C)NCCS(C)(=O)=O 1120475673 BEYMPORJEKPBGJ-JTQLQIEISA-N 242.344 1.085 0 50 BDAA CC(C)c1ncncc1C(=O)N1CCC[C@H](N)C1 262507408 IWBJWQPKDXQLEX-JTQLQIEISA-N 248.330 1.163 0 50 BDAA Cc1nc(N)nc(N2C[C@H]3C[C@]3(C)C2)c1Cl 1772810167 CRDWEBAMVZWNRT-RDDDGLTNSA-N 238.722 1.867 0 50 BDAA CCc1ccc(OCCNCCOC)cc1 5658148 WOOUGDXTMPEEPP-UHFFFAOYSA-N 223.316 1.864 0 50 BDAA Nc1ccc(C(=O)[C@H](O)c2ccc(N)cc2)cc1 5933429 HLMJTHLNOSWRRH-CYBMUJFWSA-N 242.278 1.767 0 50 BDAA CC(C)CNC(=O)[C@H]1CCC(=O)N(C2CC2)C1 11842868 PGTCHMMLOPZEIG-JTQLQIEISA-N 238.331 1.160 0 50 BDAA O=S1(=O)C=C[C@H]2ON=C(c3ccccc3)[C@@H]21 16623495 KEHYHECISFPVOO-MWLCHTKSSA-N 235.264 1.100 0 50 BDAA Fc1cccc(CN2CCCNCC2)c1 19735663 GUVOCHQLYVTSTO-UHFFFAOYSA-N 208.280 1.621 0 50 BDAA O=C(NC[C@@H]1CC1(F)F)c1n[nH]cc1Cl 1857681767 NGVHLJZWIRWMOZ-BYPYZUCNSA-N 235.621 1.448 0 50 BDAA CC(C)CCn1c(O)nc2cc(C(=O)O)cnc21 1857695951 GDZXXISPBIQDKU-UHFFFAOYSA-N 249.270 1.881 0 50 BDAA C[C@@H](O)Cn1ccnc1-c1cncs1 1875249524 YZKSAUFUJHJCHX-SSDOTTSWSA-N 209.274 1.387 0 50 BDAA C[C@H](NC(=O)[C@@H]1CCCC(F)(F)CC1)C(=O)O 1875288629 PVVDNFAJEBXVPU-JGVFFNPUSA-N 249.257 1.791 0 50 BDAA O=S(=O)(NC1CC1)c1ccc(Cl)cc1F 3325098 MAXZEKSGBQQDGS-UHFFFAOYSA-N 249.694 1.920 0 50 BDAA Nc1cnc(-c2ccc(-n3cccn3)cc2)cn1 32597913 WJSCJYVGOUQQQQ-UHFFFAOYSA-N 237.266 1.912 0 50 BDAA CC1(C)C[C@@H](O)CCN(c2cc(N)ncn2)C1 395840451 CLZNYXNKSCHOAP-VIFPVBQESA-N 236.319 1.046 0 50 BDAA Cc1ccc(C(=O)NC[C@@H]2CCCO2)cc1 38949 BCCAVMYIIFGHBH-LBPRGKRZSA-N 219.284 1.904 0 50 BDAA Cc1cc(NC(=O)c2ccc3c(c2)OCO3)no1 116252 OXODSZPOYQHMPS-UHFFFAOYSA-N 246.222 1.964 0 50 BDAA Cc1ccc(CN2C(=O)CC[C@@H]2C(=O)O)cc1 266798 OJKNXYHTQNXSEG-LLVKDONJSA-N 233.267 1.571 0 50 BDAA CSc1ccc(CNC[C@@H](C)O)cc1 360577 BAEDSFSLXSDZME-SECBINFHSA-N 211.330 1.879 0 50 BDAA CCN(CC)C(=O)[C@@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2 100913333 ZJMFPXBXQHMRLY-NAKRPEOUSA-N 237.299 1.378 0 50 BDAA O=C1[C@@H]2[C@@H](C(=O)N1Cc1ccco1)[C@H]1C=C[C@H]2C1 100305155 FKTUVJLXWJRWPY-QSFUFRPTSA-N 243.262 1.587 0 50 BDAA c1cc(-c2csc(CN3CCNCC3)c2)n[nH]1 20449846 STZBRSAKSHIPGW-UHFFFAOYSA-N 248.355 1.543 0 50 BDAA CC(C)(C)OC(=O)N1[C@@H]2COC[C@@H]1CC(O)C2 100132412 WKBWNRUVSJJEAM-IUCAKERBSA-N 243.303 1.146 0 50 BDAA CCN(CC)C(=O)Cc1cccc(O)c1 42417907 XVFIBTPRGKFGEI-UHFFFAOYSA-N 207.273 1.803 0 50 BDAA O=C(Nc1cnc2n1CCCC2)c1ccncc1 67805068 XVQJNUQHNWZGPN-UHFFFAOYSA-N 242.282 1.867 0 50 BDAA CC(C)c1noc([C@H](C)N2CCC[C@@H](O)C2)n1 229850024 ACFLHGCGUWVCNI-VHSXEESVSA-N 239.319 1.711 0 50 BDAA CC(C)[C@H](N)C1CN(C(=O)OC(C)(C)C)C1 214628849 FYITUPBGQPVDKA-JTQLQIEISA-N 228.336 1.837 0 50 BDAA NC(=O)N[C@H](C1CCCC1)C(F)(F)F 155207608 JCFLMLGIZMVOTF-ZCFIWIBFSA-N 210.199 1.776 0 50 BDAA O=c1[nH]nc(CNc2ccc(Cl)cc2)[nH]1 36559157 WOMGHBFPIPEDFU-UHFFFAOYSA-N 224.651 1.364 0 50 BDAA Cc1cc(C)nc(N2CC[C@@](CO)(C(C)C)C2)n1 377991063 RSWLPWWSTZHEKS-CQSZACIVSA-N 249.358 1.938 0 50 BDAA CC(C)C(=O)N1CC(=O)N(C)[C@H]1c1ccccc1 335383225 DCUIVXGDUIHNQU-CYBMUJFWSA-N 246.310 1.642 0 50 BDAA Cc1nnsc1C(=O)N1CC[C@@](C)(F)C1 336565417 SBCWDLHXJDWXQB-SECBINFHSA-N 229.280 1.421 0 50 BDAA OCCN1CCC[C@H]1c1cccc(F)c1 177689297 GLGDGDYXBDYEGA-LBPRGKRZSA-N 209.264 1.955 0 50 BDAA CC(=O)c1cnc(NC(=O)C(C)(C)C)cn1 137883164 PTQJLVOATZBNQK-UHFFFAOYSA-N 221.260 1.664 0 50 BDAA CCO[C@@H]1C[C@@H]1C(=O)Nc1cnc(CC)nc1 178744780 XVEYJBAVTADDMG-VHSXEESVSA-N 235.287 1.403 0 50 BDAA Cc1n[nH]c(C)c1-c1cnc2nnc(C)n2c1 426523305 BCVWXXUYUZEHJB-UHFFFAOYSA-N 228.259 1.440 0 50 BDAA CC(C)n1cc([C@@H]2OCC[C@H]2C(=O)O)cn1 232867474 NKSPBXAUFCSZFI-ZJUUUORDSA-N 224.260 1.626 0 50 BDAA CCc1ccnc(C(=O)NCC2(C)COC2)c1 180213591 ILRYIUHLFZBALD-UHFFFAOYSA-N 234.299 1.410 0 50 BDAA CC(C)c1cc(C(=O)NCCc2c[nH]cn2)on1 97759246 AKQUXJKIFYGLLA-UHFFFAOYSA-N 248.286 1.494 0 50 BDAA c1cnc(NCCCCN2CCOCC2)cn1 298694693 FPEPWCKQNJIDTK-UHFFFAOYSA-N 236.319 1.001 0 50 BDAA O=S(=O)(Cc1ccccc1)N1CCCC1 304124 GGXXWZKFDBNAQR-UHFFFAOYSA-N 225.313 1.612 0 50 BDAA CC(C)NC(=O)NCC1(N)CCC(C)(C)CC1 725254919 KDILATJLMIAIRX-UHFFFAOYSA-N 241.379 1.992 0 50 BDAA O=C(N[C@@H]1CCCc2cn[nH]c21)[C@@H]1[C@H]2CCC[C@H]21 268971789 LRGKBNXPOVSQGC-KXNHARMFSA-N 245.326 1.949 0 50 BDAA COc1cccc(Cl)c1[C@@H]1OC(=O)NC1=O 27865631 CUMROJNWXHIHIV-QMMMGPOBSA-N 241.630 1.656 0 50 BDAA Cc1c(CN[C@@H]2CCC[C@]23CCCO3)cnn1C 877870619 DAKKUOMHOHHVJC-KGLIPLIRSA-N 249.358 1.920 0 50 BDAA C[C@@H]1CN(C(=O)[C@@H]2C[C@H]3C[C@H]3N2)c2ccccc21 1875263432 CGNHORXFHRENLZ-WFFHOREQSA-N 242.322 1.887 0 50 BDAA C=CC(=O)NC[C@@H]1CC(C(C)(C)C)=NO1 1875368010 IRJVOFPHDSTPKC-QMMMGPOBSA-N 210.277 1.480 0 50 BDAA CCCN(CCc1ccccc1)C(=O)[C@H]1CCN1 952977704 WCZNDXMGBAEGCH-CQSZACIVSA-N 246.354 1.830 0 50 BDAA C=CC(=O)N[C@@H]1[C@H]2[C@H]3C[C@@H]4[C@@H]5[C@H]3[C@H]1[C@@H]5C[C@H]42 1776000138 BRUSZWXFJBHWND-GCXGXSGTSA-N 215.296 1.435 0 50 BDAA COc1nccnc1N1N=C(C)C2(CCC2)C1=O 899351616 PFXPXBATUPXQDY-UHFFFAOYSA-N 246.270 1.378 0 50 BDAA CC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CCO1 96361365 LJUFWUIUVLJYDF-VIFPVBQESA-N 229.276 1.211 0 50 BDAA in-vitro C[C@@H]1OCCC[C@H]1C(=O)NCC1(CCO)CC1 190556789 FOOXCETVUHTHGG-WDEREUQCSA-N 241.331 1.080 0 50 BDAA CCC[C@@H]1CCN(C[C@@H](O)COC)C1 195532095 IWCAAUJPAVJZTG-GHMZBOCLSA-N 201.310 1.116 0 50 BDAA Cc1nc(C[C@H]2CCNC2)sc1C(=O)O 720961651 JMMLHPPJQKKNRE-SSDOTTSWSA-N 226.301 1.302 0 50 BDAA COC(=O)c1ccc(NC(C)C)c(N)c1 161660 HLELQEAHNDLXDC-UHFFFAOYSA-N 208.261 1.876 0 50 BDAA in-vitro C[C@@H]1CN(C=O)c2ccccc2NC1=O 268894 FKIQEBMKCDEDBS-MRVPVSSYSA-N 204.229 1.238 0 50 BDAA in-vitro CCn1cc(CNc2nccs2)nn1 404471574 MBJUAAFDIOAAFO-UHFFFAOYSA-N 209.278 1.367 0 50 BDAA O=C(O)CN1CCOC[C@H]1c1ccccc1 218288306 ZFGKCXMUNLQAQD-NSHDSACASA-N 221.256 1.145 0 50 BDAA C=CC(=O)N1CCC[C@@H](N2CCCC2=O)CC1 820436644 FVNCYDCQZAQMHG-LLVKDONJSA-N 236.315 1.176 0 50 BDAA Cc1ccc(C(=O)NC[C@@H](N)C2CC2)c(O)c1 113493173 XHZRFNMFXYNPCD-LLVKDONJSA-N 234.299 1.168 0 50 BDAA CCOC(=O)c1sc(NC)nc1C 5156793 IBNKTVVCYGHPGD-UHFFFAOYSA-N 200.263 1.670 0 50 BDAA in-vitro NNc1nc2cc(Br)ccc2[nH]1 8730154 BMUOJPIQRDVLDF-UHFFFAOYSA-N 227.065 1.611 0 50 BDAA in-vitro Cn1ccc(-c2noc([C@@H](O)C3CCCC3)n2)n1 1615613502 IQDZGNHEUFTTFI-JTQLQIEISA-N 248.286 1.694 0 50 BDAA CCOCCN[C@H]1CC[C@@H](c2ccnn2C)C1 1615054599 MNZBPSDTQCCYIQ-NEPJUHHUSA-N 237.347 1.682 0 50 BDAA COC(=O)c1cc2c(nc1O)C[C@@H](C)CC2 1775970153 DLHFVIAICUEGFH-ZETCQYMHSA-N 221.256 1.699 0 50 BDAA CC1(C)Cc2c(sc3c2C(N)=NCN3)CO1 5092867 WSXMBIDPCFNIQW-UHFFFAOYSA-N 237.328 1.688 0 50 BDAA C[C@H](C[S@](=O)O)C(=O)Nc1ccccc1 12383578 HTHYNLSGGVIMTR-MRVPVSSYSA-N 227.285 1.483 0 50 BDAA CC(=O)NCCOc1cccc2c1N[C@H](C)CC2 12417860 YAPLYUNTJZCMIS-SNVBAGLBSA-N 248.326 1.948 0 50 BDAA CCOC(=O)c1cc[n+]([Si](C)(C)C)cc1 169795048 HJPCOTLUUPXASA-UHFFFAOYSA-N 224.356 1.834 0 50 BDAA CCOC(=O)c1c2c(nn1C)CCCC2 167568019 JECLVLRNQZNFEA-UHFFFAOYSA-N 208.261 1.476 0 50 BDAA O=C(N[C@@H]1CCc2nccn2C1)c1cccs1 623791121 VDKSCBLESPZWGK-SECBINFHSA-N 247.323 1.689 0 50 BDAA Cc1ncnc(N2CCC[C@@H](CCO)C2)c1C 881923552 BXCQXFHVXJRTPB-LBPRGKRZSA-N 235.331 1.692 0 50 BDAA Cc1cnc(N=c2cc[nH]cc2)nc1N(C)C 2100478302 ZTUCTNPFLBYODJ-UHFFFAOYSA-N 229.287 1.412 0 50 BDAA Cc1cc(Nc2cccc(O)c2)n2ncnc2n1 182721 GXJMDEMTVLWYBM-UHFFFAOYSA-N 241.254 1.882 0 50 BDAA COc1c(Cl)cnn(-c2ccccc2)c1=O 272092 GRENYEBQTKKRGC-UHFFFAOYSA-N 236.658 1.895 0 50 BDAA c1cc(C2OCCO2)cc(C2OCCO2)c1 393105 WYJGFHWBZULLEK-UHFFFAOYSA-N 222.240 1.777 0 50 BDAA CCCOC(=O)Nc1ccccc1C(N)=O 1800721 RDUBPTCXEQRRDM-UHFFFAOYSA-N 222.244 1.744 0 50 BDAA CCn1cc(Br)c(C=O)n1 2559425 RFINZLHOAKPHDH-UHFFFAOYSA-N 203.039 1.478 0 50 BDAA CCCCC(=O)N[C@H](O)C(Cl)(Cl)Cl 2674950 YNQBYSHJOIATQH-ZCFIWIBFSA-N 248.537 1.981 0 50 BDAA Cc1noc(C)c1COC[C@@H]1CCCNC1 51815174 MDBYZGCXBKFZDA-LLVKDONJSA-N 224.304 1.808 0 50 BDAA O=C1CC(=O)[C@H](C(=O)O)[C@@H](c2ccccc2)C1 109672798 HTQUUUMPKJSRDL-ZYHUDNBSSA-N 232.235 1.403 0 50 BDAA O=C(O)[C@@H]1[C@H]2CN(Cc3ccccc3)C[C@H]21 103528622 YGNSZJXUFXZCPP-GDNZZTSVSA-N 217.268 1.449 0 50 BDAA CCC[C@H](C)c1nnc(NC(=O)C(=O)O)s1 20204886 DCVXDGUTJDOPEU-YFKPBYRVSA-N 243.288 1.465 0 50 BDAA F[C@H]1CN[C@@H](c2nc(-c3ccncc3)no2)C1 409422953 JWAYNCWXNSMRKT-RKDXNWHRSA-N 234.234 1.504 0 50 BDAA Cc1ccccc1OCCCCNCCO 23634304 PUPPBAISDBZJIY-UHFFFAOYSA-N 223.316 1.736 0 50 BDAA C[C@@H]1CC[C@@H](C(=O)N2CCOc3ccncc32)O1 119873692 OPCVVSAPFTWSFL-SKDRFNHKSA-N 248.282 1.375 0 50 BDAA CC(=O)NCc1nc(Cc2ccccc2)n[nH]1 65470744 IHRYNCWUDVMZMI-UHFFFAOYSA-N 230.271 1.032 0 50 BDAA c1ccc2c(c1)CCNC21CCNCC1 38979799 SSTCSQVWAMVDNW-UHFFFAOYSA-N 202.301 1.411 0 50 BDAA Cc1ccc(Nc2nccc(=O)[nH]2)cc1 113440 PBCQJLYNCKXHAX-UHFFFAOYSA-N 201.229 1.822 0 50 BDAA O=c1ccc2cc([S@@](=O)O)ccc2o1 125980799 PIDRKFADXPPONH-UHFFFAOYSA-N 210.210 1.374 0 50 BDAA C[C@H]1CCN(C(=O)N2CCOCC3(CC3)C2)C1 334281333 HKAZJCTYZCWMRX-NSHDSACASA-N 238.331 1.561 0 50 BDAA O=C(Nc1cc(F)ccc1O)[C@H]1CCOC1 174887535 HTVJYMFJEPOVSO-ZETCQYMHSA-N 225.219 1.506 0 50 BDAA O=C(O)CC(=O)NCCn1ccc2ccccc21 32587351 BYGOXURSQYZZSY-UHFFFAOYSA-N 246.266 1.232 0 50 BDAA Cc1ccc(F)c(OCc2cnnn2C)c1 289330217 HNGCURYLCANYRS-UHFFFAOYSA-N 221.235 1.842 0 50 BDAA Cn1cc2ncc(Br)cc2n1 228981076 XDBFXYMEKIZLGH-UHFFFAOYSA-N 212.050 1.731 0 50 BDAA in-vitro Brc1cnn(C2CCNCC2)c1 43501220 CUYMHWHMYSOTHL-UHFFFAOYSA-N 230.109 1.570 0 50 BDAA in-vitro OC[C@@H]1C[C@H](OCc2ccccc2)C=CO1 43762683 IQFBQJYJQAEVPP-OLZOCXBDSA-N 220.268 1.867 0 50 BDAA C[C@H]1CCN(C(=O)OC(C)(C)C)CCN1 45672821 SVMXIQUBNSPVCB-VIFPVBQESA-N 214.309 1.605 0 50 BDAA CC(=O)N[C@H]1CCN(c2ccccc2F)C1 292357982 WAFRTQJGQAVPHM-JTQLQIEISA-N 222.263 1.541 0 50 BDAA COC(=O)Nc1ccc(C(=O)O)cc1OC 148241936 ZTTGYORZZCXMIA-UHFFFAOYSA-N 225.200 1.572 0 50 BDAA COc1cc(F)c(Br)cn1 230506002 KODOUZQOTJJKKL-UHFFFAOYSA-N 206.014 1.992 0 50 BDAA COc1ccc(OC)c(C(=O)O)c1F 144102199 KKXGHSOLMUAXJH-UHFFFAOYSA-N 200.165 1.541 0 50 BDAA CC[C@@H]1COCCN1C(=O)[C@@H]1CCO[C@H]1C 356017838 WAWDZHFKNWXIRC-HBNTYKKESA-N 227.304 1.049 0 50 BDAA Cc1ccc2n[nH]cc2c1[C@H]1CNC[C@@H](N)C1 757213667 QMJLECHKIBNFFM-ZJUUUORDSA-N 230.315 1.276 0 50 BDAA CCc1cc(N(C)Cc2ncccn2)ncn1 871596272 CATPUJIISBDQEX-UHFFFAOYSA-N 229.287 1.465 0 50 BDAA CCN1N=C[C@H](C(=O)Nc2cccc(C)c2)C1=O 1875370509 RNCICLRZCNDNEQ-LLVKDONJSA-N 245.282 1.398 0 50 BDAA C=CC(=O)NC[C@H](C)c1ccc(N(C)C)nc1 1776003451 QKXTUSVTQLNIPO-JTQLQIEISA-N 233.315 1.553 0 50 BDAA CC1(C)CC(=O)NCCN1C(=O)OC1CCC1 585135160 BLKLFIBDXQJCKY-UHFFFAOYSA-N 240.303 1.276 0 50 BDAA CC(C)c1nc(=N[C@H]2CCC[C@@H]2CN)o[nH]1 643011278 AQIPMPNPEXHEKC-BDAKNGLRSA-N 224.308 1.154 0 50 BDAA OC[C@@H](O)CSCc1ccccc1F 86660769 SQTSJERHKLOLFU-SECBINFHSA-N 216.277 1.412 0 50 BDAA Fc1cnc(N2C[C@@H]3C[C@@H]4COC[C@@H]4[C@@H]3C2)nc1 1857727474 SYIMGNIYJACRQN-SPFNVWMYSA-N 249.289 1.334 0 50 BDAA CCN(C)c1cc(N2CC[C@@H]2C)ncn1 1704314458 QXNQUAZZYHAXDI-VIFPVBQESA-N 206.293 1.531 0 50 BDAA COc1ccc(CN2C[C@@H](C(=O)O)CC2=O)cc1 266703 GQWNIXGHJLCLCG-JTQLQIEISA-N 249.266 1.128 0 50 BDAA in-vitro O=C1NC(=O)c2cc(Br)ccc21 406661 GNYICZVGHULCHE-UHFFFAOYSA-N 226.029 1.333 0 50 BDAA in-vitro O=C1CC[C@@H](C(=O)O)Cc2ccccc21 401223 XUNZMNVTEDNDCE-SECBINFHSA-N 204.225 1.906 0 50 BDAA in-vitro CC(=O)N(c1ccccc1)C1CCNCC1 1620684 CYTIQZKDSHKYGB-UHFFFAOYSA-N 218.300 1.792 0 50 BDAA in-vitro Nc1cncc(N2CCc3ccccc3C2)n1 111177146 PEVPBBUFTIKDSA-UHFFFAOYSA-N 226.283 1.622 0 50 BDAA CCOC(=O)c1cc2c(C)nc(C)cn2n1 148272475 PWHWSSBNPRHDJB-UHFFFAOYSA-N 219.244 1.523 0 50 BDAA in-vitro O=C1CCC(N2C(=O)c3ccccc3C2=O)CC1 22008408 PWUJQPNLEZZILN-UHFFFAOYSA-N 243.262 1.794 0 50 BDAA in-vitro COC(=O)c1ccc2c(c1)NC(=O)[C@H](C)O2 22995844 TZBHFXRCAVZUCQ-LURJTMIESA-N 221.212 1.193 0 50 BDAA in-vitro CC[C@@]12C[C@H]1CN(CCn1cnnc1C)C2 1772803921 ALPLTPLSDCKAKY-RYUDHWBXSA-N 220.320 1.318 0 50 BDAA Cc1cc(C(=O)Nc2nnc(C)s2)no1 13330525 JUILFOOJGAINCG-UHFFFAOYSA-N 224.245 1.395 0 50 BDAA CC(=O)Nc1ncc(SCC(=O)O)s1 13490934 VUBHPDXNTUPWHT-UHFFFAOYSA-N 232.286 1.278 0 50 BDAA NC(=O)c1ccc(I)cc1 567121 XRNBLQCAFWFFPM-UHFFFAOYSA-N 247.035 1.390 0 50 BDAA in-vitro Cn1nccc1-c1cccc(CC(=O)O)c1 220074614 CZPRTNOJTDAKNM-UHFFFAOYSA-N 216.240 1.714 0 50 BDAA Cc1cn(C)nc1CN[C@@H](C)Cc1cnccn1 1656984846 OYNVXLPSRGCRSA-NSHDSACASA-N 245.330 1.239 0 50 BDAA C=CC(=O)N[C@@H]1CCO[C@@]2(CCSC2)C1 848979635 UVHXVCABHRFZLG-KOLCDFICSA-N 227.329 1.343 0 50 BDAA CC1(C)OC(=O)N(CCCn2ccnc2)C1=O 95501828 HOBCQCZGFFASNT-UHFFFAOYSA-N 237.259 1.031 0 50 BDAA c1ccc(C2=NCCN=C2c2ccccn2)nc1 57712 QGRHYAPZGPPUEM-UHFFFAOYSA-N 236.278 1.769 0 50 BDAA CC(=O)c1c(C)n(CCO)c2ccc(O)cc12 105150 GREBWDHJEBOBJM-UHFFFAOYSA-N 233.267 1.850 0 50 BDAA biogenic,in-vitro OC1CCN(Cc2cccc(F)c2)CC1 241170 UHOIWDILOQRZLA-UHFFFAOYSA-N 209.264 1.782 0 50 BDAA COc1cccc([C@@H](O)c2nccn2C)c1OC 266702 KWTMBPWBXSVFRA-LLVKDONJSA-N 248.282 1.519 0 50 BDAA biogenic CC[C@@H]1Cc2ccc(O)c3c2N(C1)C(=O)C3 392946 YGEPWSQFYDNBMC-MRVPVSSYSA-N 217.268 1.864 0 50 BDAA O=C1C[C@@H]2C(=O)OC[C@H]2CCc2ccccc21 401391 SZYNICNRODGOLA-PWSUYJOCSA-N 230.263 1.995 0 50 BDAA Cc1ccc(S(=O)(=O)n2cnc(C)c2)cc1 439610 BIBSZCXGVNDAEM-UHFFFAOYSA-N 236.296 1.737 0 50 BDAA N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O 2149431 CRFFPDBJLGAGQL-MRVPVSSYSA-N 233.189 1.660 0 50 BDAA in-vitro CCn1c(Cn2ccc(C)n2)n[nH]c1=S 2521317 AYJOFKMXNRVXNU-UHFFFAOYSA-N 223.305 1.514 0 50 BDAA O=C1CCCCN1C(=O)c1cccnc1 2526429 OBJOMGXPOMFNQU-UHFFFAOYSA-N 204.229 1.234 0 50 BDAA Cc1ccccc1[C@@H]1CNC[C@H]1C(=O)O 4241617 PLUOWDZCCZMKBL-WDEREUQCSA-N 205.257 1.383 0 50 BDAA CC(=O)Nc1ccc(OCC(=O)O)cc1C 4520064 JTQVJANJULCLHQ-UHFFFAOYSA-N 223.228 1.417 0 50 BDAA CN(C)C(=O)Oc1cccc(-c2nnco2)c1 4866399 FJMBRRPPBTXLCL-UHFFFAOYSA-N 233.227 1.797 0 50 BDAA CCCC(=O)Nc1nc2nc(C)c(C)c(O)n2n1 9202716 ICWWUNICCMKVOE-UHFFFAOYSA-N 249.274 1.185 0 50 BDAA C[C@@H](CN(C)Cc1ccccc1)N1CCOCC1 65536744 BLQQJOACCFWREK-AWEZNQCLSA-N 248.370 1.839 0 50 BDAA Nc1ncnc(NCc2ccccc2)c1N 22204208 NNFNFMUUXVIHFF-UHFFFAOYSA-N 215.260 1.253 0 50 BDAA Cc1nc(N)sc1Cc1n[nH]c(C2CC2)n1 65408035 SDXASRSKEPSGDM-UHFFFAOYSA-N 235.316 1.620 0 50 BDAA CC(C)(C)OC(=O)N1CCCC[C@H]1O 21991312 ZBCXTNPVDVWHNC-MRVPVSSYSA-N 201.266 1.726 0 50 BDAA C=C(NC(=O)OC(C)(C)C)C(=O)OC 2513235 MGBHVVGQPZDMHA-UHFFFAOYSA-N 201.222 1.198 0 50 BDAA in-vitro COC(=O)CSc1ccsc1C(=O)O 3883173 KZWRGFMRINRZOC-UHFFFAOYSA-N 232.282 1.711 0 50 BDAA CC(C)[C@H](O)CC(=O)Nc1ccc(O)cc1F 124611394 UFILWYAXIVVUKJ-LLVKDONJSA-N 241.262 1.877 0 50 BDAA Cn1nccc1C(=O)N[C@H]1CC[C@H](F)C1 335316952 WIAOURJQJWFWMS-YUMQZZPRSA-N 211.240 1.041 0 50 BDAA CC1(C(=O)N[C@H]2CC[C@H](F)C2)COC1 335794246 SEHLKNJJBBRUBV-YUMQZZPRSA-N 201.241 1.030 0 50 BDAA C[C@H](O)CCNC(=O)N[C@@H]1CC[C@H](C)[C@@H](C)C1 241701798 QLFSLKCNOHGWET-FIQHERPVSA-N 242.363 1.881 0 50 BDAA O[C@]1(c2cccc(Cl)n2)CN2CCC1CC2 43190850 CKLSYZAELUFDEB-GFCCVEGCSA-N 238.718 1.648 0 50 BDAA C[C@@H]1CN(C(=O)NC(C)(C)C)C[C@]1(C)O 91574817 RKZHPHFVDVTLJZ-KCJUWKMLSA-N 214.309 1.197 0 50 BDAA CCC1CCN(C(=O)c2cnc(C)n2C)CC1 863948170 OQYJVCUEXMHNTQ-UHFFFAOYSA-N 235.331 1.991 0 50 BDAA NC(=O)c1ncc(Cl)cc1Br 263625076 WMWBEHDKVHAAME-UHFFFAOYSA-N 235.468 1.596 0 50 BDAA CCc1n[nH]cc1N(CCO)Cc1ccccc1 685948332 IFYNQEWCUPWUCQ-UHFFFAOYSA-N 245.326 1.971 0 50 BDAA C=CC(=O)N[C@@H]1CC[C@H]2CN(C)C[C@@H]2C1 1875367282 MPKVUICHRYWGRR-GARJFASQSA-N 208.305 1.019 0 50 BDAA C=CC(=O)N[C@@H]1C[C@@H](OCC)[C@]12CCCO2 1336703158 YBYBAMGXJBIBDO-FOGDFJRCSA-N 225.288 1.015 0 50 BDAA COC(=O)c1cc(Br)c(F)cc1N 74938087 KCEZKHRRFNEJGO-UHFFFAOYSA-N 248.051 1.957 0 50 BDAA in-vitro CC1(Cn2c(=O)ccn2-c2ccccn2)COC1 585098395 RLCWHCSLDIXILV-UHFFFAOYSA-N 245.282 1.071 0 50 BDAA COC[C@@H](OC(=O)c1ccccc1)C(=O)OC 170599477 HGRIMPKJDVGASA-SNVBAGLBSA-N 238.239 1.031 0 50 BDAA CCc1nn(C)c(C=O)c1Br 214922355 RQEUVUJHQLWWDD-UHFFFAOYSA-N 217.066 1.558 0 50 BDAA CCC(CC)C(=O)NC[C@@H]1CC[C@H](O)C1 191163387 TYRPFQLAJOPCQS-KOLCDFICSA-N 213.321 1.700 0 50 BDAA COc1ncccc1Cn1cc(C2CC2)nn1 664123848 KEQVBUBMKXNOFM-UHFFFAOYSA-N 230.271 1.607 0 50 BDAA CCN1C[C@@H](COc2ccccc2)OC1=O 71773774 HRZOYBZKKZKDNY-NSHDSACASA-N 221.256 1.906 0 50 BDAA C=CC(=O)N1CCC[C@H]1CC(=O)c1cnn(C)c1 791388103 IGUOVIZMPMAUTE-NSHDSACASA-N 247.298 1.170 0 50 BDAA CN(CCC(=O)O)C(=O)OC(C)(C)C 1529077 BBIFRGBXCKOUBW-UHFFFAOYSA-N 203.238 1.328 0 50 BDAA in-vitro CCOP(=O)(CC(=O)OC)OCC 1729388 CTSAXXHOGZNKJR-UHFFFAOYSA-N 210.166 1.426 0 50 BDAA in-vitro NCC(=O)CCC(=O)OCc1ccccc1 2509484 AFFZCQDLQIEQGB-UHFFFAOYSA-N 221.256 1.038 0 50 BDAA in-vitro CN(C)CC(=O)N1C[C@@H](F)C[C@H]1C(F)(F)F 1262665767 DQSIYZYPGJLTFH-BQBZGAKWSA-N 242.216 1.049 0 50 BDAA CC(C)(C)OC(=O)N[C@H]1CCNCC1(C)C 34371235 UPXRTDGIBOVLGV-VIFPVBQESA-N 228.336 1.899 0 50 BDAA in-vitro CC[C@@H](C(=O)O)N1C(=O)COc2ccccc21 5185086 NKHFPPQOFJMSST-QMMMGPOBSA-N 235.239 1.275 0 50 BDAA S=C(N1CCCC1)n1nnc2ccccc21 15780050 CVAUDFJIDMTIES-UHFFFAOYSA-N 232.312 1.660 0 50 BDAA O=c1c2ccccc2[nH]c(=S)n1CCO 619557 IHCXUWLMVZCHML-UHFFFAOYSA-N 222.269 1.051 0 50 BDAA in-vitro CCOC(=O)C(=O)c1ccc(OC)cc1 2571459 FSFFJEWAYWRLFT-UHFFFAOYSA-N 208.213 1.441 0 50 BDAA in-vitro Cc1cccc(N[C@@H]2C=CS(=O)(=O)C2)c1 3865849 GKKVNLXLFGUEFH-LLVKDONJSA-N 223.297 1.718 0 50 BDAA in-vitro O=C(c1cccc(F)c1)N1CCOCC1 235913 JZBARPSUMPODNT-UHFFFAOYSA-N 209.220 1.298 0 50 BDAA c1cn2c(n1)CC[C@@H](CN[C@H]1CCSC1)C2 309593513 HQODKOXYKBHZHH-QWRGUYRKSA-N 237.372 1.541 0 50 BDAA CSc1ncc2c(=O)n(C(C)C)[nH]c2n1 117187918 IXDYRENQELLJKX-UHFFFAOYSA-N 224.289 1.422 0 50 BDAA Cn1cc(Cl)cc1C(=O)NC1(CCO)CC1 331446182 GBFVNAFJSFGQFT-UHFFFAOYSA-N 242.706 1.323 0 50 BDAA OC[C@@H]1CN(C2CCCC2)CCC1(F)F 336031939 QHUQEYCKDAFZNX-VIFPVBQESA-N 219.275 1.879 0 50 BDAA Cc1nn(C)cc1[C@H](C)N[C@@H](C)c1nccn1C 341699275 YIRPHXHNAMUKJK-ONGXEEELSA-N 247.346 1.874 0 50 BDAA O=c1oc2ccccc2n1CC[C@@H]1CCNC1 395848191 LNBVEASEKUEHAX-JTQLQIEISA-N 232.283 1.594 0 50 BDAA Cc1ccc(C(=O)Cn2ccnc2CO)cc1C 2325879804 IPKCUSCWLDEFPE-UHFFFAOYSA-N 244.294 1.875 0 50 BDAA N[C@@H](CNC(=O)c1cc2ccccc2o1)C1CC1 113493244 JQJLSEKIDRWRSD-NSHDSACASA-N 244.294 1.900 0 50 BDAA CC(C)(O)[C@H]1Cc2cc3ccc(=O)oc3cc2O1 51923 FWYSBEAFFPBAQU-GFCCVEGCSA-N 246.262 1.867 0 50 BDAA endogenous,in-man O[C@@H]1CCN(Cc2ccc(Cl)cc2)C1 212917 NVBPYTSZAGPUJC-LLVKDONJSA-N 211.692 1.907 0 50 BDAA CC(C)=C[C@@H]1C=C(C)[C@H](C)[C@H]2C(=O)NNC(=O)[C@@H]12 975140 AGFYVJCJRQPJIS-QCNOEVLYSA-N 248.326 1.558 0 50 BDAA CC(C)CC(=O)N[C@@H](O)C(Cl)(Cl)Cl 2673055 WXPLXFRNBNKNNK-LURJTMIESA-N 248.537 1.837 0 50 BDAA Oc1ncnc2c1cnn2-c1ccc(F)cc1 8647740 BQCBGAAIDUOCJL-UHFFFAOYSA-N 230.202 1.660 0 50 BDAA biogenic CCOC(=O)C(=O)CC(=O)c1ccc(C)cc1 100025907 QQMYOPVSVNPECO-UHFFFAOYSA-N 234.251 1.700 0 50 BDAA CCCn1cnnc1CNC1CCCC1 54497900 MTNVNDADBPUXJM-UHFFFAOYSA-N 208.309 1.720 0 50 BDAA COc1ccc(-c2cc(=O)n3ncnc3[nH]2)cc1 100128263 ZGISPQSJTFPKIQ-UHFFFAOYSA-N 242.238 1.093 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@H]2NCC[C@@H]21 22015996 RVRRDUVETGVTPA-BDAKNGLRSA-N 212.293 1.358 0 50 BDAA CCOc1ncccc1-c1nc(CN(C)C)no1 67920805 LQAQSYGHJGKGEP-UHFFFAOYSA-N 248.286 1.592 0 50 BDAA C[C@H]1C[C@H](Sc2nnnn2C)C[C@@H](C)O1 252477916 XRNITIACZWLZOW-RNLVFQAGSA-N 228.321 1.258 0 50 BDAA CNC(=O)c1ccc(F)c(Br)c1 38537079 XYFHGDQQIOYGME-UHFFFAOYSA-N 232.052 1.948 0 50 BDAA in-vitro Cc1ccc(CS(=O)(=O)c2nc[nH]n2)cc1 6064362 YYQTWXHTIYSIRV-UHFFFAOYSA-N 237.284 1.087 0 50 BDAA in-vitro CSc1nsc(NC(=O)[C@H]2CCCO2)n1 127121295 SUTAGFUXICINOX-RXMQYKEDSA-N 245.329 1.378 0 50 BDAA C[C@]1(F)CCN(C(=O)NCc2ccoc2)C1 335278263 CSANZOHJMGEMHC-NSHDSACASA-N 226.251 1.923 0 50 BDAA CC1(c2nc([C@H]3CCOC3)no2)CCNCC1 87804003 GJJMTLMTEWDERZ-VIFPVBQESA-N 237.303 1.215 0 50 BDAA O=C(N[C@@H]1CC12CNC2)OCc1ccccc1 255190284 WEBXSECROFKGBF-LLVKDONJSA-N 232.283 1.275 0 50 BDAA C=CC(=O)Nc1cnc2c(C)cccn12 863970871 YDLYKTJPEZDMKH-UHFFFAOYSA-N 201.229 1.767 0 50 BDAA O=C(O)c1cc2ccc(Cl)cc2nn1 66054645 HHBZZSHTYSBCBC-UHFFFAOYSA-N 208.604 1.981 0 50 BDAA in-vitro C[C@@H]1C[C@@H]1N=c1[nH]nc(-c2cccnc2)s1 1875318683 LTNBRPNQUGHAPN-APPZFPTMSA-N 232.312 1.842 0 50 BDAA COC1(CN)CCN(C(=O)OC(C)(C)C)CC1 43220623 ZIYOADOXUKBYLJ-UHFFFAOYSA-N 244.335 1.361 0 50 BDAA CC[C@H](Cn1ccnc1)NCCCn1cccn1 952962157 BZCQAFVTGNORQV-CYBMUJFWSA-N 247.346 1.538 0 50 BDAA Cn1ccc2c(OCC(=O)NC3CC3)cccc21 952962715 JQMFBVONIVTHHH-UHFFFAOYSA-N 244.294 1.836 0 50 BDAA C[C@H](F)CCNc1cccc2nncn12 893982330 RFDKEKBSKVVEDJ-QMMMGPOBSA-N 208.240 1.889 0 50 BDAA NCc1cc(Br)c2c(c1)OCO2 36897249 ZIQQORINAWIECM-UHFFFAOYSA-N 230.061 1.637 0 50 BDAA in-vitro CC1(C)C(=O)N[C@@H]2CC[C@H](C(=O)O)C[C@@H]21 1772716121 QXLIXMLOBUMALG-BIIVOSGPSA-N 211.261 1.012 0 50 BDAA C=CC(=O)N[C@H]1Cc2ccccc2C1=O 1775997986 XSQALFMRPXODKM-JTQLQIEISA-N 201.225 1.096 0 50 BDAA C=CC(=O)NC(C)(C)c1nc(C)cs1 1335859503 AYPLMYWARPFTPM-UHFFFAOYSA-N 210.302 1.989 0 50 BDAA O=C(CC1CC1)NC1(c2ncon2)CCC1 1350762367 KSTUVEQNZAIZQS-UHFFFAOYSA-N 221.260 1.365 0 50 BDAA CC(C)(C)OC(=O)N1CCOC[C@]1(C)C(=O)O 38538352 OWKAFGALKWOGOO-LLVKDONJSA-N 245.275 1.097 0 50 BDAA in-vitro CC(C)[C@H]1OCC[C@@H]1CN[C@@H]1CCOC1 165836610 CICZAYZNESYQIY-IJLUTSLNSA-N 213.321 1.426 0 50 BDAA Cc1occc1C(=O)N1CCN(C2CC2)C(=O)C1 225449353 QTMIYPLVSYNTQS-UHFFFAOYSA-N 248.282 1.035 0 50 BDAA CC(=O)c1cc(CN2CC[C@@H](O)[C@@H](C)C2)on1 583448833 QQZMEYRLSNHECG-QPUJVOFHSA-N 238.287 1.080 0 50 BDAA Cc1nc(Cl)cc(NC2([C@@H](C)O)CC2)n1 585099459 KJYLPRXDRDIMRR-ZCFIWIBFSA-N 227.695 1.764 0 50 BDAA Cc1ccc(N/C=C2/CNC(=O)NC2=O)cc1 185638 OTZBOJWKJIPUJX-TWGQIWQCSA-N 231.255 1.130 0 50 BDAA COc1ccc2c(c1)[C@@H](CC(=O)O)CC2=O 56558 QOTZOFGBBCMWEP-SSDOTTSWSA-N 220.224 1.840 0 50 BDAA biogenic,in-vitro CCCc1nc(N)ncc1C(=O)OCC 82237 QYDLUXLMZMKADP-UHFFFAOYSA-N 209.249 1.188 0 50 BDAA in-vitro NC(=O)[C@H]1CCCN1C(=O)OCc1ccccc1 399374 ZCGHEBMEQXMRQL-LLVKDONJSA-N 248.282 1.273 0 50 BDAA in-vitro Cc1ccc(NC(=S)N2CCN(C)CC2)cc1 453022 WIRFEKZEGIUIQR-UHFFFAOYSA-N 249.383 1.939 0 50 BDAA Cc1cc(C)c(CNC(=O)C2(C)COC2)cn1 335055381 BEWXAYNWKYTJEZ-UHFFFAOYSA-N 234.299 1.351 0 50 BDAA CC(C)[C@@H](C)C(=O)NCc1ccoc1C(=O)O 659199781 APPKOBVPFUBQMS-MRVPVSSYSA-N 239.271 1.886 0 50 BDAA Cc1cc(C)c2oc(N)c(C=O)c(=O)c2c1 22130221 NATAUNOXQFPAJJ-UHFFFAOYSA-N 217.224 1.805 0 50 BDAA in-vitro O=C(O)[C@]1([C@H]2CCCCO2)CCCO1 686648125 XPIPLZHHJRBITM-PSASIEDQSA-N 200.234 1.189 0 50 BDAA Cc1cccc(C[S@](=O)c2nc(N)n[nH]2)c1 1738810306 CSAXXKRRYLWIJI-INIZCTEOSA-N 236.300 1.003 0 50 BDAA CCN1CCN(C(=O)c2ccccc2N)CC1 5609693 MZJAZOQCXMKMTF-UHFFFAOYSA-N 233.315 1.047 0 50 BDAA COCCCn1c(C)cc(C(=O)O)c1C 16577415 RVAKZEVLRPWVPQ-UHFFFAOYSA-N 211.261 1.840 0 50 BDAA O[C@H](Cc1ccccc1)C1CCNCC1 19088764 QLQFYCNTRVMVIU-CYBMUJFWSA-N 205.301 1.590 0 50 BDAA CCn1c(-c2nonc2N)nc2ccccc21 206684 HCRQPXYLXXLKPT-UHFFFAOYSA-N 229.243 1.688 0 50 BDAA in-vitro C[C@H]1C[C@H](NC(=O)c2nc[nH]n2)CC(C)(C)C1 5487848 FZDGDQZXMLTTGG-IUCAKERBSA-N 236.319 1.749 0 50 BDAA O=C(NC1C[C@@H]2C[C@H]2C1)[C@@H]1CCc2c[nH]nc2C1 333405329 GKMPLLYSAVOIMN-MIMYLULJSA-N 245.326 1.429 0 50 BDAA CCn1ncc(CNc2nnc(C(C)C)o2)n1 840880452 YAUFJUOTUMPQOI-UHFFFAOYSA-N 236.279 1.417 0 50 BDAA Cc1ccc(CNC[C@@H](O)c2ccccn2)nc1 1120487828 IXYFHDPZUMSWDJ-CQSZACIVSA-N 243.310 1.608 0 50 BDAA CC1(O)CN(Cc2cc3c(F)cccc3[nH]2)C1 2325760875 VQBIFISDJFEGLE-UHFFFAOYSA-N 234.274 1.874 0 50 BDAA CCOC(=O)c1csc(NC(C)=O)n1 84591 RJJRNCMTKFEYCB-UHFFFAOYSA-N 214.246 1.278 0 50 BDAA Nc1ccc2c(c1)S(=O)(=O)c1cc(N)ccc1-2 191104 FUXZRRZSHWQAAA-UHFFFAOYSA-N 246.291 1.664 0 50 BDAA O=C(Nc1ccccn1)C(=O)N1CCCCC1 2852169 JYMHEECFNDFQSX-UHFFFAOYSA-N 233.271 1.033 0 50 BDAA COc1cc(-c2ccccc2CO)c(=N)[nH]c1C 2356161836 LYQTYWBXZRWKES-UHFFFAOYSA-N 244.294 1.970 0 50 BDAA Clc1ccccc1OCc1nnn[nH]1 4728181 QXXWYYZZLHSBJK-UHFFFAOYSA-N 210.624 1.432 0 50 BDAA in-vitro CCN(Cc1cc2ccccc2[nH]c1=O)C(C)=O 8989758 NVTAKQUALZJXLV-UHFFFAOYSA-N 244.294 1.897 0 50 BDAA NC(=O)c1ccccc1C1CCNCC1 59163259 FMIPLBRBLOPRFW-UHFFFAOYSA-N 204.273 1.253 0 50 BDAA COC[C@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C 116180450 FGGZZBDJYMUXDT-RKDXNWHRSA-N 231.292 1.003 0 50 BDAA COc1ccc(-c2cnn(CCO)c2)c(C)c1 67820211 VNYXLIVLMQEVRD-UHFFFAOYSA-N 232.283 1.859 0 50 BDAA COc1ccc(-c2ccc(F)c(CO)c2)nn1 67783848 CRTFDCYDUMLTJB-UHFFFAOYSA-N 234.230 1.784 0 50 BDAA CCC/C=C/c1cc(N2CCOCC2)nc(N)n1 65419105 QKBZRFDHUVOWPJ-SNAWJCMRSA-N 248.330 1.709 0 50 BDAA CC(C)C(=O)N1CCC[C@@H](n2cnnc2)C1 65406890 DWBTYQGPSMMKSE-SNVBAGLBSA-N 222.292 1.098 0 50 BDAA CN(CC(=O)N1CCCCO1)Cc1cccnc1 20455273 ZTFRGINBQMAQHI-UHFFFAOYSA-N 249.314 1.067 0 50 BDAA C[C@H](NC(=O)C1CCC1)C(=O)OC[C@@H]1C[C@H]1C 252474500 GNXCLWYQFIAXLU-YWVKMMECSA-N 239.315 1.490 0 50 BDAA COc1nc(Br)nn1[C@H]1CCCO1 216629260 DMTBDCNOWSGRIL-RXMQYKEDSA-N 248.080 1.358 0 50 BDAA C[C@H](NC[C@@H]1CCC[C@H]1O)c1cc2n(n1)CCC2 333952226 ZTHIGPDZWOAJOT-COPLHBTASA-N 249.358 1.641 0 50 BDAA O=C(c1csnn1)N1C[C@@H]2CCCC[C@H]2C1 336415534 XVHOISPQNIFTNE-IUCAKERBSA-N 237.328 1.800 0 50 BDAA C[C@@H]1CO[C@@H](CO)CN1C(=O)OC(C)(C)C 88093351 QGEFRGPCFOEDNF-RKDXNWHRSA-N 231.292 1.003 0 50 BDAA CC(C)n1c(=O)[nH]c2ccsc2c1=O 45949987 DXNZVSJIUUXQGH-UHFFFAOYSA-N 210.258 1.332 0 50 BDAA COC(=O)[C@@H]1CSC2(CCCCC2)N1 95221291 OHASBSLYWBCVJV-QMMMGPOBSA-N 215.318 1.525 0 50 BDAA CC(C)c1nc(CN2CCCNCC2)co1 426689104 FCBWEMZABHRDPS-UHFFFAOYSA-N 223.320 1.593 0 50 BDAA CCN1CCN(Cc2ccncc2F)CC1 334605811 KYFQAOVLSUMCRC-UHFFFAOYSA-N 223.295 1.358 0 50 BDAA O=C(O)c1cn2c(n1)CC[C@@H](C(F)(F)F)C2 96509840 NPENBVWMGGBQFW-RXMQYKEDSA-N 234.177 1.706 0 50 BDAA C=CC(=O)N[C@H]1COc2cccc(C)c2C1 863971159 HHUFECUFBDYJIJ-SNVBAGLBSA-N 217.268 1.601 0 50 BDAA C[C@@H]1C(=O)Nc2cc(-c3ccccc3)nn2C1=O 252489143 JHRPZNHHFPDJBS-MRVPVSSYSA-N 241.250 1.779 0 50 BDAA c1cnn(CC2(CN[C@H]3CCSC3)CC2)c1 534656749 WXDHHLRNOLIHIU-NSHDSACASA-N 237.372 1.758 0 50 BDAA COc1ccc(-c2cncc(C(=O)O)n2)cn1 534673053 DDKPWJOHBDZXEP-UHFFFAOYSA-N 231.211 1.245 0 50 BDAA CC(=O)c1ccc(-c2c[nH]c(=O)cn2)cc1 669378955 QIHBGNYFYXPZAM-UHFFFAOYSA-N 214.224 1.640 0 50 BDAA CC(C)(C)C(=O)C(=O)NCCc1ccccn1 733885236 VGODUTXUUPXOIG-UHFFFAOYSA-N 234.299 1.356 0 50 BDAA C=CC(=O)N[C@@H]1CCCC[C@H]1[S@](=O)CC 1776000253 HRWYAQKMWPOCCO-IQMDTDKHSA-N 229.345 1.368 0 50 BDAA COc1cc(C(C)=O)c(OC)nc1OC 78494390 ONQIZTWXVHAPDZ-UHFFFAOYSA-N 211.217 1.310 0 50 BDAA in-vitro CNC(=O)c1cc2c(C(F)F)nn(C)c2s1 280115704 YCWHQUMKUMLGND-UHFFFAOYSA-N 245.254 1.932 0 50 BDAA CSC[C@@H](C)C(=O)Nc1conc1C 585130479 RMGWDIQKDLBPPG-ZCFIWIBFSA-N 214.290 1.921 0 50 BDAA COC(=O)c1cccc2c(CCN)c[nH]c12 202031050 PCHCPRUFECGBHQ-UHFFFAOYSA-N 218.256 1.456 0 50 BDAA C[C@H](N[C@@H](C)C1CCC1)c1nnnn1C1CC1 192887614 XUGYQXJWABEJJF-IUCAKERBSA-N 235.335 1.847 0 50 BDAA CC(=O)NCCCN[C@H]1CC(C)(C)C[C@H]1C 193121607 IINRZBZLMMKGAA-PWSUYJOCSA-N 226.364 1.927 0 50 BDAA CC(=O)c1ccc(N[C@H]2CCC[C@H]2O)nc1 195575457 BBKDZZFBXRTQGH-WDEREUQCSA-N 220.272 1.610 0 50 BDAA CC[C@@]1(O)CCC[C@@H]2CN(Cc3cnc[nH]3)C[C@@H]21 1704297441 RZRQGJCQKLNVFZ-KWCYVHTRSA-N 249.358 1.783 0 50 BDAA CCC(CC)(CO)CN(C)c1n[nH]c(=N)s1 1857672662 JFXOQCHJAXYLHR-UHFFFAOYSA-N 244.364 1.186 0 50 BDAA O=C(O)CCCC(=O)NCc1ccccc1 2143645 QJKFETKWAWVFBY-UHFFFAOYSA-N 221.256 1.558 0 50 BDAA in-vitro O=C(C1CCNCC1)N1CCCCCC1 4218211 BWKOHTHENZSVRL-UHFFFAOYSA-N 210.321 1.389 0 50 BDAA in-vitro CC(C)NC(=O)c1cncc(Br)c1 4727614 IONIYOWDLSXKNQ-UHFFFAOYSA-N 243.104 1.982 0 50 BDAA in-vitro O=C(O)[C@@H]1[C@H]2CC[C@@]1(C1CCNCC1)C2 725262949 WAJWHBWNTOHTHI-PEXQALLHSA-N 209.289 1.487 0 50 BDAA c1cc2c(cc1-c1cnc3nonc3n1)OCO2 1848444196 UOSMWEKHPVZTCI-UHFFFAOYSA-N 242.194 1.409 0 50 BDAA CCNC(=O)c1c(N)sc2c1CCCC2 8227054 NCNUSSRKSGGKPR-UHFFFAOYSA-N 224.329 1.959 0 50 BDAA in-vitro O=C1CCC(=O)N1CNC1CCCCC1 12343523 DNCAQNYZHMSGSC-UHFFFAOYSA-N 210.277 1.015 0 50 BDAA N[C@@H]1CCN(c2ccncc2Br)C1 159892609 LDAKYCWXMPAAMP-SSDOTTSWSA-N 242.120 1.382 0 50 BDAA CCCn1nnc2cc(C(=O)O)ccc21 9237228 JCDAFVMXCOGHRL-UHFFFAOYSA-N 205.217 1.540 0 50 BDAA in-vitro N[C@H](C(=O)O)c1ccc(Br)cc1 169735 APLQICUORRMFHY-ZETCQYMHSA-N 230.061 1.534 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1C[C@@H]2CC[C@H]1CN2 2547787 RBLOMFQUEUBEBG-IUCAKERBSA-N 212.293 1.358 0 50 BDAA in-vitro CCCCNC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O 6042652 XLQXGWOPKIGCQT-ZJUUUORDSA-N 225.288 1.570 0 50 BDAA in-vitro NCc1cccc(C(=O)NC[C@H]2CCCO2)c1 19387605 SGRCWVFWIACJAV-GFCCVEGCSA-N 234.299 1.054 0 50 BDAA in-vitro Nc1ccccc1S(=O)(=O)C1CCCC1 20283389 NDFGZXFQVSEJDM-UHFFFAOYSA-N 225.313 1.985 0 50 BDAA in-vitro c1cn(C[C@H]2COCCO2)c(C2CCCC2)n1 1875241155 POMTYOQKQAHSJK-LBPRGKRZSA-N 236.315 1.956 0 50 BDAA Cc1cccc(C2(c3noc(C(N)=O)n3)CC2)c1 904078913 VXGRHUAUOCCYJK-UHFFFAOYSA-N 243.266 1.557 0 50 BDAA CC[C@@H]1CN(C(=O)[C@@H]2CCC[C@H]2N)C[C@@H](C)O1 299739623 QQEHSWQIBKMLQZ-DDHJBXDOSA-N 240.347 1.140 0 50 BDAA COCc1nc(-c2cccc(N(C)C)c2)nn1C 2100483453 VQDMVZCNPOGEQF-UHFFFAOYSA-N 246.314 1.695 0 50 BDAA CN[C@H]1CCCN(C(=O)Cc2ccc(C)nc2)C1 133983660 HKWTXRIUOVZAIW-ZDUSSCGKSA-N 247.342 1.143 0 50 BDAA O=S(=O)(c1cccs1)N1CCCC1 170175 LLOAGOZXNGNYHS-UHFFFAOYSA-N 217.315 1.533 0 50 BDAA CCNC(=O)c1cc(OC)c(OC)c(OC)c1 445148 YFIXICUNXHKYRV-UHFFFAOYSA-N 239.271 1.462 0 50 BDAA biogenic NC[C@@H](O)COc1ccc2ccccc2c1 859257 NLDZKMXGSNKPTM-GFCCVEGCSA-N 217.268 1.538 0 50 BDAA CNCCOC[C@H](O)CSc1ccccc1 2056664 KMJLFRCREMBWTO-NSHDSACASA-N 241.356 1.376 0 50 BDAA CC(=O)c1c(NC(C)C)cc(C)oc1=O 3191865 RUSMLKNARTYSRL-UHFFFAOYSA-N 209.245 1.971 0 50 BDAA Cc1cccc(N2C(=O)C[C@]3(CCN=N3)C2=O)c1 4553215 WUKYCYJQJJJOGG-CYBMUJFWSA-N 243.266 1.853 0 50 BDAA CCn1nncc1CN=c1[nH]c2ccccc2[nH]1 416429279 XZWMTNVLZRRDSP-UHFFFAOYSA-N 242.286 1.208 0 50 BDAA O[C@@H](CN[C@@H]1CCCSC1)c1ccncc1 134815804 BWPGBXWKTWWLHR-NEPJUHHUSA-N 238.356 1.600 0 50 BDAA O=C(O)Cn1ccc(=O)c2cccc(F)c21 26507935 PWTGKIOFDDTHIC-UHFFFAOYSA-N 221.187 1.225 0 50 BDAA C[C@@](O)(CCCO)CNC1CCCC1 65385157 PIPFFVAMDVQKAA-LLVKDONJSA-N 201.310 1.042 0 50 BDAA C1CN=C(NC[C@H]2CCCCS2)NC1 252485944 HFPBNVNCPBEBGW-SECBINFHSA-N 213.350 1.211 0 50 BDAA COc1ccc(-c2nnc(N)s2)c(O)c1 20759785 CVLNSBIFGPOMPL-UHFFFAOYSA-N 223.257 1.502 0 50 BDAA COc1cccc(-c2cncc(=O)[nH]2)c1OC 234991370 QJGDTHAJFCNJCH-UHFFFAOYSA-N 232.239 1.454 0 50 BDAA O=C1N(C2CCCCCC2)C[C@@H]2CNCCN12 72233424 MHLURVGBOOSBIN-LBPRGKRZSA-N 237.347 1.419 0 50 BDAA Cc1c(CNC(=O)[C@@H]2CC2(C)C)cnn1C 120042196 SRJDFKMZAXPBCH-JTQLQIEISA-N 221.304 1.391 0 50 BDAA CN(CCc1ccccc1)[C@@H]1CCCNC1 71388678 PDMMSZNLOBDKBE-CQSZACIVSA-N 218.344 1.913 0 50 BDAA Cc1nc2ccccc2nc1N(C)[C@@H](C)CN 123763591 LSMQNKMNTBAFLV-VIFPVBQESA-N 230.315 1.722 0 50 BDAA Cc1ccccc1[C@@H]1CN(C(=O)CN)[C@@H](C)CO1 237706392 KYJYGOHTVPELHN-AAEUAGOBSA-N 248.326 1.242 0 50 BDAA Cc1ncc(C(=O)N[C@@H]2CC[C@H](F)C2)[nH]1 334503300 VUKZIUFAKIAFFK-JGVFFNPUSA-N 211.240 1.339 0 50 BDAA C[C@H]1C[C@@H](NC(=O)N2CC(F)C2)CS1 334819152 UYERJJVVTXZMGY-POYBYMJQSA-N 218.297 1.244 0 50 BDAA COC(=O)C[C@@H]1CC=CC[C@@H]1CC(=O)OC 43761744 MNNDHWWDUFABCI-AOOOYVTPSA-N 226.272 1.695 0 50 BDAA COC[C@@H](C)c1nc(-c2cnccn2)no1 177034423 QFUVTFXYESFQDG-SSDOTTSWSA-N 220.232 1.277 0 50 BDAA CC1(C)C[C@H](C2OCCO2)C2(C1)OCCO2 45071463 FSTFOWHGSBCWDN-SECBINFHSA-N 228.288 1.539 0 50 BDAA COC(=O)c1cccc2c1N(C)CCC2 141720061 XLTKVRDRMSUTJB-UHFFFAOYSA-N 205.257 1.856 0 50 BDAA NC[C@@H]1[C@H]2CC[C@H]1N(Cc1ccccc1)C2 143405421 BPHALVVZXICLHW-BFHYXJOUSA-N 216.328 1.856 0 50 BDAA COc1ccc(-c2cccc(F)c2C(N)=O)cn1 96164523 SLFJAKXRFCLRER-UHFFFAOYSA-N 246.241 1.995 0 50 BDAA CCC[C@H](C)CN(CC)[C@H]1CCS(=O)(=O)C1 244718822 LRHRDGXGBPGTCY-RYUDHWBXSA-N 247.404 1.932 0 50 BDAA O=C(O)c1ccc2nnc(Br)n2c1 212611576 QHWSDDCAPDSFRS-UHFFFAOYSA-N 242.032 1.190 0 50 BDAA O=C(O)c1ccc2c(c1)C(=O)CCCO2 144772235 DIKFTYAMZRWWDF-UHFFFAOYSA-N 206.197 1.740 0 50 BDAA CCc1csc(CNC(=O)c2cc[nH]c2)n1 823541874 AHVXKOYHEHOGGZ-UHFFFAOYSA-N 235.312 1.964 0 50 BDAA Oc1nc2ccc(CN[C@@H]3CCSC3)cc2[nH]1 680333452 BGDQZHWRCQAZDN-SECBINFHSA-N 249.339 1.864 0 50 BDAA c1csc(-c2cnnn2[C@H]2CCCNC2)n1 685951969 MYASXQCLSWHDMJ-QMMMGPOBSA-N 235.316 1.326 0 50 BDAA Cc1ccc(CN[C@H]2C[C@@H](O)[C@@H]2n2cccn2)o1 888077294 ZYULGGNJJLYTIM-YNEHKIRRSA-N 247.298 1.249 0 50 BDAA C=CC(=O)N[C@H](c1nccs1)C1CC1 888102148 IJDCAPCEKHNYNK-VIFPVBQESA-N 208.286 1.896 0 50 BDAA O=C([C@@H]1CCCS1)N1CCC=C(F)C1 273109767 QYDLMSKJVUSMSH-VIFPVBQESA-N 215.293 1.968 0 50 BDAA O=C(O)c1cc(Br)c2nncn2c1 40448960 HDEOWHVZVQHAPO-UHFFFAOYSA-N 242.032 1.190 0 50 BDAA in-vitro CC(F)(F)c1cccc(NC(=O)CO)c1 275505556 HSKYPHKVRUGYJJ-UHFFFAOYSA-N 215.199 1.729 0 50 BDAA COc1cc(OC)c(F)c(CO)c1F 95080168 KKWMGIQEJSZJLI-UHFFFAOYSA-N 204.172 1.474 0 50 BDAA in-vitro CS(=O)(=O)N1CCCC[C@@H]1CCCC(=O)O 216223412 RLNOJXMUYRZSOB-SECBINFHSA-N 249.332 1.055 0 50 BDAA Cc1cc(N2CC[C@H]3NC(=O)CC[C@@H]3C2)ccn1 664343761 MMFBZPQOCUBDNR-DGCLKSJQSA-N 245.326 1.495 0 50 BDAA O=C(O)c1cn2c3c(cccc3c1=O)CCC2 1459494 VQLDRXZBNUFGIY-UHFFFAOYSA-N 229.235 1.646 0 50 BDAA in-vitro Ic1cnccn1 2245235 OYWPFIUVDKHHGQ-UHFFFAOYSA-N 205.986 1.081 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1C[C@H]2C[C@@H](O)C[C@H]2C1 114814809 DIDQRACXWWEPDZ-ILWJIGKKSA-N 227.304 1.624 0 50 BDAA O=Cc1ccc(N2CCOCC2)cc1F 4245476 UEKCASSBRLOEDR-UHFFFAOYSA-N 209.220 1.475 0 50 BDAA in-vitro C[C@@H](OCC1CC1)C(=O)N1CCOC(C)(C)C1 119577177 YCXQUOKZYREWIJ-SNVBAGLBSA-N 241.331 1.439 0 50 BDAA Cc1ncc(C(=O)NC2CC(C)(F)C2)[nH]1 334845097 HMDXMQLHLZBYGE-UHFFFAOYSA-N 211.240 1.339 0 50 BDAA C=CC(=O)NCc1ccnc(OC(C)C)n1 1875368948 KDDTYSDBMLWXMP-UHFFFAOYSA-N 221.260 1.066 0 50 BDAA C[C@@H](N)C(=O)N1CCC[C@]2(CC=CCC2)C1 157333142 NSRDIFZCOPXXFO-DGCLKSJQSA-N 222.332 1.683 0 50 BDAA CCNCC[C@H]1CCC(=O)N1CCCSC 14984821 LRKJIRMRAFDCPB-LLVKDONJSA-N 244.404 1.730 0 50 BDAA CCCC(=O)Cn1nnc2ccccc21 5307927 OJPLRAFJVQCYHI-UHFFFAOYSA-N 203.245 1.801 0 50 BDAA CC1(C)C[C@H]1Nc1ncnc2[nH]c(=N)ccc12 408017875 WCYDCPNWXKDKFH-MRVPVSSYSA-N 229.287 1.648 0 50 BDAA CCOC(=O)c1cnc(C)nc1Cl 11919508 LXIAVLIGRIDNHQ-UHFFFAOYSA-N 200.625 1.615 0 50 BDAA in-vitro O=C(O)[C@H](Cc1cnc[nH]1)n1cccc1 19255986 XTGWWGRMXKSWQM-VIFPVBQESA-N 205.217 1.080 0 50 BDAA in-vitro CN1CCC[C@H](c2nc(-c3ccncc3)no2)C1 1211877627 VTWFYPXCLNLXLT-NSHDSACASA-N 244.298 1.941 0 50 BDAA CC(=O)NCCN[C@H](C)CC1CCCC1 119606434 UOMUDEXUSONBHT-SNVBAGLBSA-N 212.337 1.681 0 50 BDAA OC1CCN(C[C@H]2CCC(F)(F)C2)CC1 300817516 FYVHQKYYAMHYED-VIFPVBQESA-N 219.275 1.879 0 50 BDAA O=C(CC1CCOCC1)NC1(CO)CCCC1 408013035 QETOEFNOQKIPMW-UHFFFAOYSA-N 241.331 1.224 0 50 BDAA Cn1cncc1CN[C@@H]1CCCC[C@H]1F 335632058 VJPKVTSFJFHTQB-GHMZBOCLSA-N 211.284 1.790 0 50 BDAA C[C@@H]1CN(C(=O)[C@@H]2CCC(=O)NC2)[C@@H](C)[C@@H]1C 399625982 SYQJBVNUVGOZQP-CHWFTXMASA-N 238.331 1.016 0 50 BDAA Cc1noc([C@H]2CCCCN2C(=O)C2CC2)n1 286592308 ZATGQJLXQZJHGV-SNVBAGLBSA-N 235.287 1.842 0 50 BDAA CC(=O)N[C@@H](Cc1ccccc1)C(C)=O 333188 SJAVOHKJNGHDEC-LBPRGKRZSA-N 205.257 1.323 0 50 BDAA COc1cc(O)c2c(=O)cc(C)oc2c1 336322 SUTUBQHKZRNZRA-UHFFFAOYSA-N 206.197 1.816 0 50 BDAA endogenous,in-man CC(C)NC(=O)c1ccccc1C(=O)NC(C)C 396171 WYYLYWSIWFBBLG-UHFFFAOYSA-N 248.326 1.963 0 50 BDAA COC(=O)COc1ccc(Cl)cc1 1692357 OSGZHKYFZSNKRI-UHFFFAOYSA-N 200.621 1.892 0 50 BDAA O=S(=O)(O)c1cccc2ccc(O)cc12 1700211 HUYJTJXLNBOVFO-UHFFFAOYSA-N 224.237 1.792 0 50 BDAA CC(C)(CO)NCc1ccc2c(c1)OCO2 4653753 RKPIURLONHNWJO-UHFFFAOYSA-N 223.272 1.276 0 50 BDAA Cn1c(C(=O)O)cc(Br)c1C=O 8329237 HGBXJHMKEDXJRY-UHFFFAOYSA-N 232.033 1.298 0 50 BDAA CC(C)N(C(C)C)S(=O)(=O)n1ccnc1 67802547 UDFYIXVUBLLFFB-UHFFFAOYSA-N 231.321 1.095 0 50 BDAA CCc1ccc(CN(C)C(=O)c2cnon2)nc1 67758803 YQGLEIWPYUHPBS-UHFFFAOYSA-N 246.270 1.299 0 50 BDAA C[C@@H]1CC[C@H](NCC[S@@](C)=O)C[C@H]1C 253369732 HLOOXACEJIAOHT-NJBDSQKTSA-N 217.378 1.779 0 50 BDAA N=C(N)Nc1ccc(OC(F)(F)F)cc1 31772063 RDOHBENOPULTBD-UHFFFAOYSA-N 219.166 1.891 0 50 BDAA Cn1cnc2c(Br)cncc21 213636523 FWFHFUQDFXBGKM-UHFFFAOYSA-N 212.050 1.731 0 50 BDAA C[C@]1(C(=O)N=c2cc(C3CC3)[nH][nH]2)C[C@@H]1F 335173958 LJLDFZFHMFUQPI-KWQFWETISA-N 223.251 1.396 0 50 BDAA O=C(O)CN1CCO[C@@H](c2cccc(F)c2)C1 238160791 BDXHJTQSZOZDFZ-LLVKDONJSA-N 239.246 1.284 0 50 BDAA COC1CCC(C)(CNS(C)(=O)=O)CC1 335755966 SCQISYYKIRUNIX-UHFFFAOYSA-N 235.349 1.131 0 50 BDAA CCN(CC)Cc1ccc(C(=O)O)cn1 87223898 KDYJFQQRMARTHN-UHFFFAOYSA-N 208.261 1.622 0 50 BDAA O=C(C[C@@H]1CCCOC1)NCC1(CO)CCC1 193805588 KRIXMAQUIVLQNQ-NSHDSACASA-N 241.331 1.082 0 50 BDAA CNC(=O)Cc1csc(-c2ccoc2)n1 336577221 FRFZTTHEOCBGAJ-UHFFFAOYSA-N 222.269 1.692 0 50 BDAA O=C(O)c1cccnc1-c1ccncn1 145291269 DNUSEHOQLBQBRR-UHFFFAOYSA-N 201.185 1.237 0 50 BDAA CC(C)(O)CCn1nnc(-c2ccco2)n1 267882604 PPPDAXBBHKUNRR-UHFFFAOYSA-N 222.248 1.094 0 50 BDAA C[C@@H]1C[C@H](CO)N(C(=O)OC(C)(C)C)C1 95629909 MTGCHOAIXJTLDT-RKDXNWHRSA-N 215.293 1.624 0 50 BDAA CC(C)N1CCN(C2CCCC2)C[C@H]1CCO 247963361 AOSLOJJGQWCUCR-CQSZACIVSA-N 240.391 1.706 0 50 BDAA OC[C@H]1CCN(c2nc3ccccc3o2)C[C@@H]1O 248668466 OYPHLIBHGJOPFD-KOLCDFICSA-N 248.282 1.007 0 50 BDAA CC(=O)O[C@@H]1[C@H]2[C@H]3S[C@H]4[C@H]1[C@@H]1[C@@H]2C[C@@H]3[C@H]41 253492334 PJUWVJLCTJNVIF-IXKOZXPFSA-N 222.309 1.544 0 50 BDAA C1=C[C@H]2O[C@H]1[C@H]1C[C@H]3[C@H]4C=C[C@@H](O4)[C@H]3C[C@@H]21 257355467 AVIWQOXLEWUCJG-FFOXSIOBSA-N 216.280 1.919 0 50 BDAA c1c(CN2CCCCC2)nn2c1CNCCC2 601013352 PCNHHANLKNLINB-UHFFFAOYSA-N 234.347 1.362 0 50 BDAA CC(C)(C)OC(=O)N[C@@H]1CC[C@H]1CO 218901370 SOIWSLKMPXBQFY-JGVFFNPUSA-N 201.266 1.282 0 50 BDAA CC(C)(C)C(=O)NC(=N)NC(=O)c1ccccc1 675073132 RRNAGKJSJSDHQG-UHFFFAOYSA-N 247.298 1.513 0 50 BDAA Cc1ncc(-c2nc(C(C)(C)C)no2)c(N)n1 952877752 UXRPMNUJDRMDTI-UHFFFAOYSA-N 233.275 1.715 0 50 BDAA OCc1ncc(Br)cc1F 72193761 NPFXRHRCWLBISH-UHFFFAOYSA-N 206.014 1.476 0 50 BDAA in-vitro CCSCCSCCCn1nnnc1C 585118197 GKKAOJIOZHIREU-UHFFFAOYSA-N 246.405 1.858 0 50 BDAA NC(=O)/C(=C\c1ccco1)NC(=O)c1ccco1 264842 JDYABLFPAJJJBB-VQHVLOKHSA-N 246.222 1.129 0 50 BDAA CO[C@@H]1CCC[C@@]12CCCN(CC(=O)O)C2 1704299197 OHMHQSMTFVNDTF-PWSUYJOCSA-N 227.304 1.352 0 50 BDAA C1CCC2(C1)N[N@]2CC[N@]1NC12CCCC2 1857666345 PZLIYTYXTVDFIK-IYBDPMFKSA-N 222.336 1.167 0 50 BDAA C[C@H](N)[C@H](O)c1ccc(Br)cc1 20216881 CLWNDLFWAFLCSS-RCOVLWMOSA-N 230.105 1.830 0 50 BDAA in-vitro CC(F)(F)CNC(=O)[C@@H]1CC12CCC(N)CC2 1615552493 DLACYWGZNCXCPD-XEVUQIKYSA-N 246.301 1.665 0 50 BDAA CC[C@@H](C)NS(=O)(=O)c1ccc(OC)cc1 5120478 DDLCQPGEDXVFJJ-SECBINFHSA-N 243.328 1.772 0 50 BDAA Cc1cc(C(F)(F)F)nn1C[C@@H](C)N 12397702 BXFMAMDNAXJWKL-RXMQYKEDSA-N 207.199 1.558 0 50 BDAA Cn1ccnc1[C@@H](N)c1ccc(F)c(F)c1 13999895 KNMUEJFWJANZDS-JTQLQIEISA-N 223.226 1.746 0 50 BDAA CCc1noc(C)c1C(=O)NCc1ccncc1 16603622 LCAKYOMPRYXKKC-UHFFFAOYSA-N 245.282 1.870 0 50 BDAA C[C@H](Cc1ccccc1)N/C=C1/CC(=O)NC1=O 18022145 AWIISZGNLGRGGZ-WJEYQPDNSA-N 244.294 1.138 0 50 BDAA O=C(CSc1ncn[nH]1)N1CCCCCC1 18166985 FNXNOJDVNQRAPO-UHFFFAOYSA-N 240.332 1.299 0 50 BDAA N[C@H]1COc2c(Br)cccc21 19875257 PYXLHRQWAAAYSM-ZETCQYMHSA-N 214.062 1.841 0 50 BDAA C[C@@H](C[C@@H](C)N)NC(=O)OC(C)(C)C 165673410 HVQMFOQHGQTVAM-SFYZADRCSA-N 202.298 1.637 0 50 BDAA c1ccc2oc(N3CCNCC3)nc2c1 802586 HLKHIJZYKGDCJM-UHFFFAOYSA-N 203.245 1.237 0 50 BDAA in-vitro CCOC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)C1 1437258 PKDQVUYUWUHNMG-SECBINFHSA-N 243.303 1.807 0 50 BDAA in-vitro O=C(NCCO)c1ccccc1Br 12021043 UPBFNTMEKMTQOB-UHFFFAOYSA-N 244.088 1.171 0 50 BDAA N[C@@H]1CCCN(C(=O)c2ccccc2)C1 19093110 QXZQTLCDKRVYKB-LLVKDONJSA-N 204.273 1.250 0 50 BDAA in-vitro CCN1CCN(Cc2cccc(O)c2)CC1 22591700 RBJZDQXCNCUKMV-UHFFFAOYSA-N 220.316 1.530 0 50 BDAA C[C@@H]1CC[C@H](C(=O)NC[C@@H](O)C(C)(C)C)O1 305154360 PQDHXCHRVBJYSK-OPRDCNLKSA-N 229.320 1.077 0 50 BDAA O=C(O)c1coc(=N[C@@H]2CC[C@H]3C[C@@H]3C2)[nH]1 403840920 PJTCEMVXNCVMNC-XLPZGREQSA-N 222.244 1.395 0 50 BDAA Cc1ccccc1NS(=O)(=O)N(C)C 30851 MJEMZKGDNXNTPX-UHFFFAOYSA-N 214.290 1.213 0 50 BDAA OC1CCN(c2nccc(C(F)(F)F)n2)CC1 66310 QQWTYVSELDRYPM-UHFFFAOYSA-N 247.220 1.457 0 50 BDAA CC[C@H](CO)NC(=O)Nc1ccc(OC)cc1 406467 FUDJIZTYMVEDDF-SECBINFHSA-N 238.287 1.588 0 50 BDAA C[C@]1(NCc2ccccc2)CCS(=O)(=O)C1 3865869 QUZCDXMSDWMIPD-LBPRGKRZSA-N 239.340 1.353 0 50 BDAA O=C1NC(=O)[C@](c2ccccc2)(C(F)(F)F)N1 6116331 QQEXOAWOBWITDK-SECBINFHSA-N 244.172 1.284 0 50 BDAA CCOc1cc(NC[C@@H](C)[S@](C)=O)ncn1 119165290 RJDDKGUDVDNOON-VPTHRUTESA-N 243.332 1.054 0 50 BDAA C=Cc1cccc(CN(C)CCC(=O)NC)c1 67713876 CNEXXCFLLIXJKI-UHFFFAOYSA-N 232.327 1.898 0 50 BDAA c1cc([C@@H]2CCCN(Cc3csnn3)C2)[nH]n1 121269304 UOGIECUSRIUKSI-SECBINFHSA-N 249.343 1.641 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@@H]2NCC[C@@H]21 22015990 RVRRDUVETGVTPA-IUCAKERBSA-N 212.293 1.358 0 50 BDAA COC(=O)c1cn2ncnc(Cl)c2c1C 69592878 VRETWQDNVUPEIR-UHFFFAOYSA-N 225.635 1.478 0 50 BDAA CC(C)=CCNc1nc(N)nc2nc[nH]c12 232645547 JMRBOFKBGCGJJE-UHFFFAOYSA-N 218.264 1.313 0 50 BDAA N[C@@H](C(=O)O)c1ccc(Oc2cccnc2)cc1 35633016 RLUHYCPFPHDMHY-GFCCVEGCSA-N 244.250 1.958 0 50 BDAA Cc1co[nH]c1=NC(=O)c1cncnc1C(C)C 331214825 CAQYUSWYGJDFKN-UHFFFAOYSA-N 246.270 1.571 0 50 BDAA CCOc1cccn2cc(CCN)nc12 36223098 SDMPKNVUYTUIIY-UHFFFAOYSA-N 205.261 1.234 0 50 BDAA CO[C@H](C)C(=O)N1Cc2cccc(F)c2C1 335137156 ZLXAKLAYYYLRQQ-MRVPVSSYSA-N 223.247 1.703 0 50 BDAA CNc1nc(-c2cnn(C)c2)ncc1F 32593283 HMIONMRFSGKPAI-UHFFFAOYSA-N 207.212 1.058 0 50 BDAA C[C@@H](O)C1(C(=O)OCc2ccccc2)CC1 223654784 JGWHKBIJADJSPL-SNVBAGLBSA-N 220.268 1.891 0 50 BDAA COC(/C=C/S(=O)(=O)c1ccccc1)OC 43762222 GKQMEFLQWDPEHR-CMDGGOBGSA-N 242.296 1.593 0 50 BDAA COC(=O)c1ccnc(C(F)(F)F)c1O 238411006 DDUFWALHYOVZPJ-UHFFFAOYSA-N 221.134 1.593 0 50 BDAA C[C@](N)(CO)Cc1ccc(Br)cc1 235699593 WMYIXIRNYLRYKD-SNVBAGLBSA-N 244.132 1.701 0 50 BDAA COCCCCCc1nc(-c2cccnn2)no1 91849045 WDZLDXIRRHEFTG-UHFFFAOYSA-N 248.286 1.886 0 50 BDAA COc1cccc(C(=O)NC[C@@H](OC)C2CC2)c1 294319853 AKJSMMGNRGVIQO-CYBMUJFWSA-N 249.310 1.850 0 50 BDAA C=CC(=O)N1CCC[C@H]1Cn1cc(C2CC2)nn1 863971399 RTTFGTBGQGMVOU-NSHDSACASA-N 246.314 1.333 0 50 BDAA C[C@@H]1[C@H](CO)CN1C(=O)OC(C)(C)C 710676187 GCKYULDQJWNXBA-SFYZADRCSA-N 201.266 1.234 0 50 BDAA Nc1cn(CCOCc2ccccc2)cn1 685951272 CDJQYKABGLXGSX-UHFFFAOYSA-N 217.272 1.682 0 50 BDAA N[C@H](c1ccc(C(=O)O)cc1)C(F)(F)F 72194801 XRHBXDPKZDBKBX-SSDOTTSWSA-N 219.162 1.947 0 50 BDAA in-vitro C=CC(=O)NCc1cc2c(cc1OC)OCO2 1776005884 OKKICYPETGGLLT-UHFFFAOYSA-N 235.239 1.226 0 50 BDAA CC(C)(C)OC(=O)NC[C@@H]1CCC[C@@H]1N 57219281 GTBJUDHXQLLKID-IUCAKERBSA-N 214.309 1.639 0 50 BDAA in-vitro Nc1nnc2ccc(C(F)(F)F)cn12 86887448 FYYHQALGUZDERU-UHFFFAOYSA-N 202.139 1.330 0 50 BDAA C/C=C(\C)c1nc(C2(S(C)(=O)=O)CC2)no1 408014963 XQKXWSFLMQBQOR-QPJJXVBHSA-N 242.300 1.527 0 50 BDAA CC(=O)NCCCN[C@@H]1CC(C)(C)C[C@@H]1C 193121644 IINRZBZLMMKGAA-CMPLNLGQSA-N 226.364 1.927 0 50 BDAA Cc1[nH]nc2c1CN(CCCn1ccnc1)CC2 1506420061 RZWRXSWRBMGYCF-UHFFFAOYSA-N 245.330 1.363 0 50 BDAA CC1([C@H]2CCCN(C(=O)c3cc(O)n[nH]3)C2)N=N1 1857532463 TZROVJJTEFIMJH-ZETCQYMHSA-N 249.274 1.150 0 50 BDAA O=C(O)C[C@@H]1Sc2ccccc2NC1=O 58250 QWXLTZQRYJBZQT-QMMMGPOBSA-N 223.253 1.574 0 50 BDAA in-vitro CCOC(=O)/C=C/c1ccc2c(c1)OCO2 1627468 PTMOFMXIIKUMTA-GQCTYLIASA-N 220.224 1.992 0 50 BDAA in-vitro N[C@H](Cc1cccc2[nH]ccc12)C(=O)O 34402730 DSEIRMIVNPCUSR-SECBINFHSA-N 204.229 1.122 0 50 BDAA in-vitro CCN(CC)C(=O)c1ccc(C(=O)O)cc1 35347386 DGZGEKOOJZWDQO-UHFFFAOYSA-N 221.256 1.867 0 50 BDAA in-vitro O=C(O)CCNC(=O)N1CCc2ccccc21 13654506 IHSHKNLQFZAXRE-UHFFFAOYSA-N 234.255 1.233 0 50 BDAA Cc1nc2c3ccccc3nc(S)n2n1 17832056 PXJHVZHDQSVHSQ-UHFFFAOYSA-N 216.269 1.875 0 50 BDAA Cc1cccn(Cc2ccc(C(=O)O)o2)c1=O 19722986 KOTNERDPTALGMW-UHFFFAOYSA-N 233.223 1.496 0 50 BDAA CN(C)c1ncc(C(=O)C2CCOCC2)cn1 1772710480 WOAJWAGYADJVGZ-UHFFFAOYSA-N 235.287 1.152 0 50 BDAA CC1(C)[C@@H]2CC[C@@]13CS(=O)(=O)[N@]1O[C@]13C2 1857524326 GBBJBUGPGFNISJ-SNXWAXQRSA-N 229.301 1.100 0 50 BDAA O=C(O)[C@@H]1[C@H](C(=O)O)[C@H]2C=C[C@H]1C21CCCC1 100758715 CEEWFKXHCKFINM-KYXWUPHJSA-N 236.267 1.764 0 50 BDAA CC(C)NC(=O)c1nn(C)c2ccc(F)cc12 2325771852 VZRMPLSIGHUCRD-UHFFFAOYSA-N 235.262 1.851 0 50 BDAA O=C(O)[C@@H]1CCCCN1C(=O)[C@@H]1C[C@H]1C1CC1 408513821 KLWLTLSVYMVIRW-AXFHLTTASA-N 237.299 1.498 0 50 BDAA CCC(=O)NC(=S)Nc1ccccc1OC 341971 HAVFCTPHZVXPES-UHFFFAOYSA-N 238.312 1.918 0 50 BDAA O=C1c2ccccc2C(=O)N1[C@@H]1CCC[C@H](O)C1 401658 FBLDVWHNOYBREN-ZJUUUORDSA-N 245.278 1.586 0 50 BDAA CCc1ccc(N2C(=O)CC(=O)NC2=S)cc1 449069 MPGDWTLBPJJEPC-UHFFFAOYSA-N 248.307 1.387 0 50 BDAA O=C(O)CCCN1Cc2ccccc2C1 808021 AMLWOTVLCZLNIJ-UHFFFAOYSA-N 205.257 1.867 0 50 BDAA O=C(O)[C@@H](O)c1c(F)c(F)c(F)c(F)c1F 2025526 GGQAKKRNFCXRFB-ZETCQYMHSA-N 242.099 1.500 0 50 BDAA O=C(O)CCC(=O)NCCCc1ccccc1 2085433 GLLXVCMBRKDNSA-UHFFFAOYSA-N 235.283 1.600 0 50 BDAA biogenic CCO[P@](=O)(O)CCNCc1ccccc1 3683405 ONPNSZAGNIBLFT-UHFFFAOYSA-N 243.243 1.998 0 50 BDAA CC(=O)OCCOC(=O)c1ccccc1O 2556483 MOWWOOBXTGKYPJ-UHFFFAOYSA-N 224.212 1.112 0 50 BDAA CCCNC(=O)C(=O)Nc1cccc(C)c1 2993760 DVOKXZJEOULTFM-UHFFFAOYSA-N 220.272 1.460 0 50 BDAA CC(C)CO[C@@H]1C(=O)CCC[C@H]1CC(=O)O 4839464 ZGLOOFZDWDJHCH-CABZTGNLSA-N 228.288 1.872 0 50 BDAA CCn1c(Cn2nccc2C)n[nH]c1=S 8339803 DBMXETUDRFBAIY-UHFFFAOYSA-N 223.305 1.514 0 50 BDAA Cc1c(C)[n+](=O)c(-c2ccco2)c(C)n1O 103677429 HIDFIQVETLDWHD-UHFFFAOYSA-N 221.236 1.825 0 50 BDAA COC(=O)CS(=O)(=O)c1ccccc1Cl 20431263 AENYIHDPULBYMK-UHFFFAOYSA-N 248.687 1.287 0 50 BDAA CNC(=O)[C@@H](C)Cc1ccc2c(c1)OCO2 138406773 NHVDOQUCVIJYJV-QMMMGPOBSA-N 221.256 1.340 0 50 BDAA CCOC(=O)c1cnc2c(C)cccn2c1=O 62716770 ZXNPJNYRDHFJBV-UHFFFAOYSA-N 232.239 1.180 0 50 BDAA C[C@H]1CN(CCCCCF)CC[C@@H]1O 252537495 LJYVTSWTJAEFRH-QWRGUYRKSA-N 203.301 1.829 0 50 BDAA [O-][n+]1cc(Cl)cc(Cl)c1N1CCNCC1 140958 MHOMPTFJLJHYDE-UHFFFAOYSA-N 248.113 1.036 0 50 BDAA Cc1csc2nc(Cc3ccon3)[nH]c(=O)c12 150715471 DSRHUBDXVSMGCL-UHFFFAOYSA-N 247.279 1.872 0 50 BDAA CCc1ccc(CCN2CCOCC2)nc1 71773153 YSFKESVFXUUOBM-UHFFFAOYSA-N 220.316 1.519 0 50 BDAA Cn1ccc(CN2CCCO[C@H](CF)C2)c1 335639400 LOQOVJFONICAQM-GFCCVEGCSA-N 226.295 1.586 0 50 BDAA c1cnn(-c2cc(-c3cncnc3)ncn2)c1 199291728 HDIGHTHMBBVQMX-UHFFFAOYSA-N 224.227 1.119 0 50 BDAA O=C(O)c1c(F)cccc1-n1nccn1 82048527 NTPOZDBAGMLNQA-UHFFFAOYSA-N 207.164 1.105 0 50 BDAA CCc1nnc(NCC2(Cn3cccn3)CC2)o1 95358156 FVTIRTCJRAFMMK-UHFFFAOYSA-N 247.302 1.721 0 50 BDAA CC(C)(C)OC(=O)N1CCC[C@H]([C@@H]2C[C@H]2N)C1 259218191 JTZPMOKTICLZRH-GARJFASQSA-N 240.347 1.981 0 50 BDAA C[C@@H](c1ccccc1)c1nccn1CC(N)=O 1940198266 ZORSNOXLDMYRPP-JTQLQIEISA-N 229.283 1.520 0 50 BDAA C[C@@]1(O)c2cc(F)ccc2-n2ccnc21 685943877 GHQGIZZPRCHVPN-LLVKDONJSA-N 204.204 1.581 0 50 BDAA C=CC(=O)N1CCC(P(C)(C)=O)CC1 1875368270 FHMSXEYRJIBKKW-UHFFFAOYSA-N 215.233 1.786 0 50 BDAA C=CC(=O)N(C)C1CC(c2cccnc2)C1 1875369817 JZJJSHGIKGPPAL-UHFFFAOYSA-N 216.284 1.972 0 50 BDAA CCOC(=O)c1cc(NC(C)(C)C)ncn1 953019478 CQUDDBPRBAEADJ-UHFFFAOYSA-N 223.276 1.864 0 50 BDAA Cc1cccc(NC(=O)N2CCN(C)CC2)n1 244115347 UKASCIKBNJXPLW-UHFFFAOYSA-N 234.303 1.169 0 50 BDAA CCc1c(NCc2c[nH]nc2C)n[nH]c1C 1776005302 GOSZUUUHNYTNDN-UHFFFAOYSA-N 219.292 1.924 0 50 BDAA O=C([C@H]1CNc2ccccc21)N1CCCCN1 1354157303 ARBDDQOMEYNDOI-NSHDSACASA-N 231.299 1.323 0 50 BDAA COc1cccc(CN2CCCN(C)CC2)c1 19536526 KBUJUQKTJWDPBI-UHFFFAOYSA-N 234.343 1.833 0 50 BDAA C[C@@H]1C[C@@H]1C(=O)N(C)CCN(C)C1CC1 170598366 GWRPHVZPFJVKQR-KOLCDFICSA-N 210.321 1.195 0 50 BDAA Cc1cccc2c1CCN2C(=O)[C@@H]1C[C@H]2C[C@H]2N1 648041006 DHTVPNMCTQSMEF-RTXFEEFZSA-N 242.322 1.635 0 50 BDAA c1ccc([C@H]2CCN(c3cnccn3)C2)nc1 798416891 RFLHNFSCYLQAMS-NSHDSACASA-N 226.283 1.866 0 50 BDAA CC1CC(Cn2cnc3c(N)nc(N)nc32)C1 901475164 QOQUKKSKOBYIPZ-UHFFFAOYSA-N 232.291 1.037 0 50 BDAA CCO/C=C1/N=C(c2ccccc2)OC1=O 2018681 SJHPCNCNNSSLPL-CSKARUKUSA-N 217.224 1.868 0 50 BDAA in-vitro CCCC[C@@H](C)C(=O)N[C@H](C)c1nnnn1C 225703621 ULKCVGMNDVTGOR-RKDXNWHRSA-N 239.323 1.214 0 50 BDAA COc1ccc(OC)c(N2CCCNC2=O)c1 116944672 YJZYJZNNLWLLOA-UHFFFAOYSA-N 236.271 1.624 0 50 BDAA in-vitro O=C(O)[C@@H](C[C@H]1CCCO1)C(F)(F)F 6731705 FQJZEDBSHBNUMD-PHDIDXHHSA-N 212.167 1.819 0 50 BDAA in-vitro CN1C[C@H](CN2C[C@H]3CC=CC[C@H]3C2)CCC1=O 1775982395 UJYYABFLBRZCFT-MCIONIFRSA-N 248.370 1.753 0 50 BDAA O=S1(=O)CC23C=CC=CC2(C=CC=C3)C1 5133281 GJZLCJJIQHGLOB-UHFFFAOYSA-N 220.293 1.640 0 50 BDAA NCCCCNc1ccc(Br)cn1 12648185 VKFSFYVDNIXBMQ-UHFFFAOYSA-N 244.136 1.995 0 50 BDAA CCCCNS(=O)(=O)c1cccc(N)c1 4352782 WGOUCTJBESOZIL-UHFFFAOYSA-N 228.317 1.347 0 50 BDAA in-vitro CCOC(=O)[C@@H]1NCCc2ccccc21 36018906 OOIVWSXZWFQHQS-LLVKDONJSA-N 205.257 1.437 0 50 BDAA in-vitro CCC(=O)NCc1ccc(CNC)cc1 145045946 PCIFLYMEFXEFAZ-UHFFFAOYSA-N 206.289 1.432 0 50 BDAA Cc1nc([C@@H]2CN(C[C@H]3C[C@@H]3C)CCO2)n[nH]1 408360504 VEDAMFDWKYULJI-GDPRMGEGSA-N 236.319 1.142 0 50 BDAA Cc1nc(CNc2ncccc2CO)cs1 871001604 CRERHUSTKLHPNF-UHFFFAOYSA-N 235.312 1.951 0 50 BDAA CO[C@H](C)C(=O)Nc1cnn(CC(F)F)c1 116842040 SWMIFOQHZMEWMK-ZCFIWIBFSA-N 233.218 1.122 0 50 BDAA Cc1nc2cc(NC(=O)C3(N)CCC3)ccc2[nH]1 147742467 LQRYBDRRNIAFLI-UHFFFAOYSA-N 244.298 1.691 0 50 BDAA O=c1cc(Nc2cccc(Cl)c2)[nH]c(=O)[nH]1 169551 VQANRUQCNDDHCV-UHFFFAOYSA-N 237.646 1.460 0 50 BDAA CCc1cc2c(=O)n(CC(=O)O)cnc2s1 1944806 UFNPEWRDMOINGU-UHFFFAOYSA-N 238.268 1.105 0 50 BDAA NC(=O)Cc1ncc(C(F)(F)F)cc1Cl 2383829 KUYHPTSOTBSQCO-UHFFFAOYSA-N 238.596 1.782 0 50 BDAA CN(C)C(=O)c1ccc(-c2cncc(N)n2)cc1 2356138804 IKNYOZYEBCBXAU-UHFFFAOYSA-N 242.282 1.428 0 50 BDAA CC(=O)c1sc(NCCCC(=O)O)nc1C 4218564 QKPLFCRVSBFDLA-UHFFFAOYSA-N 242.300 1.931 0 50 BDAA O=C1C[C@]2(CCN=N2)C(=O)N1c1ccccc1 4873139 VYKGJIRDSBKSIG-GFCCVEGCSA-N 229.239 1.545 0 50 BDAA CS(=O)(=O)NCCCc1ccc(F)cc1 10543302 SDUMRLFVZHIKJN-UHFFFAOYSA-N 231.292 1.308 0 50 BDAA Cc1n[nH]c(Nc2ccc(F)cc2)nc1=O 8769107 GHWHKNKDTPIJHG-UHFFFAOYSA-N 220.207 1.356 0 50 BDAA Cc1cc(C)n(Cc2ccco2)c(=O)c1C(=O)O 8991443 PBUCBCVFRXLSAU-UHFFFAOYSA-N 247.250 1.805 0 50 BDAA COC(=O)[C@@H]1[C@@H](CC(C)=O)[C@H]2C=C[C@H]1C2 104310521 YNSKQOYAGDSGNE-NAKRPEOUSA-N 208.257 1.577 0 50 BDAA Cc1n[nH]c([C@H]2CCCCN2C(=O)C2CC2)n1 65384906 KSNGWOZNIYSPAF-SNVBAGLBSA-N 234.303 1.577 0 50 BDAA Fc1cnc(NC[C@@H]2CCSC2)nc1 228583694 NRXKOEPLZAXPEK-ZETCQYMHSA-N 213.281 1.781 0 50 BDAA Cc1cccc(CN2C[C@@H](C(=O)O)CC2=O)c1 9235651 POPMIPHYUYEILT-NSHDSACASA-N 233.267 1.428 0 50 BDAA CCC(=O)c1c[nH]c(C(=O)N2CCOCC2)c1 1395665 COERLGBXJVKIGX-UHFFFAOYSA-N 236.271 1.080 0 50 BDAA NC(=O)c1cc(OC(F)(F)F)ccc1F 2527819 NYHOMJMCMKWNKT-UHFFFAOYSA-N 223.125 1.823 0 50 BDAA CC(=O)NC(=N)Nc1nc2ccccc2s1 4112149 XDWACZMNUNHITN-UHFFFAOYSA-N 234.284 1.779 0 50 BDAA O=c1cc(O)cnn1-c1cccc(Cl)c1 5763079 HVIYLHSBBUWPFH-UHFFFAOYSA-N 222.631 1.592 0 50 BDAA C[C@]1(c2nc(-c3ccon3)no2)C[C@H]1F 333468405 HUNNCYSKAZPBFO-MUWHJKNJSA-N 209.180 1.724 0 50 BDAA CS[C@@H](C)C(=O)N1CCC[C@H]1CF 334649718 VHZBDMZRONZYDB-YUMQZZPRSA-N 205.298 1.698 0 50 BDAA CCC(=O)N1CCN(C(=O)[C@@]23CCC[C@@H]2C3)C1 335091343 LXYCEYRHTVMCLL-ZWNOBZJWSA-N 236.315 1.215 0 50 BDAA C[C@@H]1CSC[C@@H]1NC(=O)N1CC(F)C1 335976917 UTLQQGJBEQWJAN-SVRRBLITSA-N 218.297 1.101 0 50 BDAA COc1cc(N)cnc1Br 82046903 VNJYEDKEMNOYBM-UHFFFAOYSA-N 203.039 1.435 0 50 BDAA COc1cc(NC(C2CC2)C2CC2)nc(N)n1 226556311 NLLRCDHLQICBTO-UHFFFAOYSA-N 234.303 1.668 0 50 BDAA Cc1cc(F)ccc1NC(=O)C1(O)CCC1 184592328 GOHPBRXOJNWRAD-UHFFFAOYSA-N 223.247 1.988 0 50 BDAA O=C(O)c1nc(F)ccc1OC(F)F 263624757 TYBJKYTWCHZBFU-UHFFFAOYSA-N 207.107 1.520 0 50 BDAA CO[C@H]1COC[C@@H]1NC(=O)c1cccc(C)c1C 292466672 HCNQMZHGKSJXLE-STQMWFEESA-N 249.310 1.447 0 50 BDAA CC(C)N1C[C@@H](N=c2cc[nH]cc2F)CC1=O 678787433 OITXXGLYZQEQTL-VIFPVBQESA-N 237.278 1.064 0 50 BDAA CCOC(=O)CNc1ccc(F)cc1O 950733951 SITUSRPZJDDGTB-UHFFFAOYSA-N 213.208 1.506 0 50 BDAA C[C@@H](Cc1c(F)cccc1F)NCCC(=O)O 1776004753 WLZJIPHFZNLQSD-QMMMGPOBSA-N 243.253 1.960 0 50 BDAA CC(C)n1nccc1NC(=O)Cc1cnn(C)c1 171243010 JUKRPPWDOFWSFX-UHFFFAOYSA-N 247.302 1.379 0 50 BDAA C[C@H]1CC(CNC(=O)c2cncnc2)C[C@H](C)O1 281310608 PJPSPXLYNBKWPV-UWVGGRQHSA-N 249.314 1.410 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@H](O)C(F)(F)C1 96372360 MKRJRMARSARGCB-ZCFIWIBFSA-N 223.219 1.233 0 50 BDAA in-vitro Cc1cc(N2CC[C@@H](C)[C@@H]2C)n2ncnc2n1 301481491 DWZSEEURDLFULH-SCZZXKLOSA-N 231.303 1.667 0 50 BDAA NC(=O)N[C@H]1CCOc2c(F)cccc21 189380128 WHJVAKJDDGSFHA-QMMMGPOBSA-N 210.208 1.318 0 50 BDAA Cc1noc([C@H](C)N(C)C(=O)C(C)C)n1 654203394 SZSMFAVCSPELIV-ZETCQYMHSA-N 211.265 1.553 0 50 BDAA Brc1cnc(-c2ncccn2)cn1 715811671 BGZNWTNTXVPABR-UHFFFAOYSA-N 237.060 1.696 0 50 BDAA Cn1cc(CCn2ccnc2-c2cnc[nH]2)cn1 1857727934 GJPKALZCEDRTMR-UHFFFAOYSA-N 242.286 1.249 0 50 BDAA COc1cccc2c1C1(CCNCC1)OCC2 1800412409 YWNIKWNQNMUOEG-UHFFFAOYSA-N 233.311 1.847 0 50 BDAA CCOC(=O)C[C@@H](N)c1cccc(F)c1 2582551 JVIFBOSEONQBDW-SNVBAGLBSA-N 211.236 1.779 0 50 BDAA in-vitro CCN1CCN(c2ccc(OC)nc2)CC1 147944929 CCNVTITUUAXWRH-UHFFFAOYSA-N 221.304 1.232 0 50 BDAA CCOC(=O)c1ccc(Cl)nc1N 35287632 JBNGZIXONGGHIT-UHFFFAOYSA-N 200.625 1.494 0 50 BDAA in-vitro CC(=O)N1CCC(N[C@H]2COC(C)(C)C2)CC1 396825018 ZWCRUWDTZUXCGK-GFCCVEGCSA-N 240.347 1.154 0 50 BDAA CN1C(=O)[C@H](Cc2ccccc2)NC1(C)C 12955131 UACYWOJLWBDSHG-NSHDSACASA-N 218.300 1.395 0 50 BDAA biogenic Cc1cc(C)cc(N2C(=O)C=CC2=O)c1 103789 PECLZIRCLUPWGS-UHFFFAOYSA-N 201.225 1.733 0 50 BDAA in-vitro CCc1noc(-c2cccc(C(=O)O)c2)n1 12359918 UDGPERFBSLKMSD-UHFFFAOYSA-N 218.212 1.997 0 50 BDAA in-vitro Cc1cc(C)c(-n2c[n+]3c(n2)COCC3)c(C)c1 1848349946 ZCTXRUJTGYFSRA-UHFFFAOYSA-N 244.318 1.615 0 50 BDAA CC(C)C(CNCC(=O)N(C)C)C(C)C 229552283 POEYHWBZRJUZJU-UHFFFAOYSA-N 214.353 1.592 0 50 BDAA Cc1noc(CCCN2[C@@H](C)COC[C@@H]2C)n1 407949716 MUXAYINXHKOVGN-UWVGGRQHSA-N 239.319 1.420 0 50 BDAA OCCCc1nnc2n1Cc1ccccc1OC2 2100534357 DYFQEDLEQIJDMI-UHFFFAOYSA-N 245.282 1.144 0 50 BDAA Nc1ncnc(Nc2ccc(Cl)cc2)n1 1116 YRZQHIVOIFJEEE-UHFFFAOYSA-N 221.651 1.851 0 50 BDAA in-man Cc1cccc(C(=O)N[C@@H]2CCSC2=O)c1 247529 XKMAZNFYSJPEKD-SNVBAGLBSA-N 235.308 1.757 0 50 BDAA C=CC(=O)Nc1cc(OC)ccc1OC 452863 BMHRZYRYDQEWTC-UHFFFAOYSA-N 207.229 1.828 0 50 BDAA CC(C)Oc1c(-c2ccccc2)c(=O)c1=O 2154150 DJHMBVFWUYOHEK-UHFFFAOYSA-N 216.236 1.737 0 50 BDAA OCCNCc1ccccc1C(F)(F)F 2178154 WNABXFXJXBBRFO-UHFFFAOYSA-N 219.206 1.787 0 50 BDAA O=C1CC(=O)N2N=C(c3ccccc3)SC2=N1 2472325 CJWHFLNPQTUOAV-UHFFFAOYSA-N 245.263 1.210 0 50 BDAA CCC(=O)c1cc2c(cc1N)OCCO2 4126676 KTRODHYUWLAMEL-UHFFFAOYSA-N 207.229 1.633 0 50 BDAA CCN1C(=O)C[C@@H](C(=O)O)[C@H]1c1cccc(C)c1 4235149 KUIOWASZZVAXFA-DGCLKSJQSA-N 247.294 1.989 0 50 BDAA C[C@H]1OCC[C@H]1Nc1ccc(-n2nccn2)cc1 134173277 FONFSXYCOLRAIN-ZWNOBZJWSA-N 244.298 1.857 0 50 BDAA CCc1ccc(N2C(=O)CC(=O)N=C2O)cc1 8769096 YSFVAGBTVUXNBT-UHFFFAOYSA-N 232.239 1.426 0 50 BDAA Cc1cc(OS(C)(=O)=O)ccc1Cl 59671947 MLGDKWFNPBAIPM-UHFFFAOYSA-N 220.677 1.987 0 50 BDAA CC(=O)Oc1ccccc1-c1ccc(=O)[nH]n1 59818629 NGGXLSGPCZZJLY-UHFFFAOYSA-N 230.223 1.362 0 50 BDAA COC(=O)[C@@H]1CCc2cc(F)ccc2O1 22114140 QAYAXMIKHJVIJM-JTQLQIEISA-N 210.204 1.692 0 50 BDAA in-vitro CCN(CCCN)c1ccccc1OC 20239370 UJYABCLPLDLUNU-UHFFFAOYSA-N 208.305 1.870 0 50 BDAA O=C1c2ccccc2OC[C@H]1CN1CCOCC1 23623350 GLDIJPLXTYDJBQ-LLVKDONJSA-N 247.294 1.210 0 50 BDAA Nc1nc(CCCNC[C@H]2CCOC2)cs1 1506430193 YLBQURUJDPSLKM-SECBINFHSA-N 241.360 1.284 0 50 BDAA COc1ccc(C(=O)[C@H](C)N(C)C)cc1 37333630 LODCRGDBFNUJIZ-VIFPVBQESA-N 207.273 1.828 0 50 BDAA in-vitro O[C@@H](CNC1CCNCC1)c1ccccc1 38040845 NRYHIIHGRRHTMH-ZDUSSCGKSA-N 220.316 1.062 0 50 BDAA c1ccc(Cn2cccn2)c(Cn2cnnc2)c1 65370693 ZRSQPWJQITUDBC-UHFFFAOYSA-N 239.282 1.571 0 50 BDAA Cn1cc(C(=O)Nc2ccc(F)c(F)c2)cn1 484485 FHEOLGWEOKYMEV-UHFFFAOYSA-N 237.209 1.951 0 50 BDAA C[C@]12N=NC[C@@H]1C(=O)N(c1ccccc1)C2=O 4721405 YDBRQTCAJKVGRJ-SKDRFNHKSA-N 229.239 1.401 0 50 BDAA COc1ccc([C@@H]2C[C@H](C)N(CC(=O)O)C2)cc1 237229200 PIALFXJFPRGVIF-CMPLNLGQSA-N 249.310 1.958 0 50 BDAA O=C(N=c1cc[nH]cc1)N[C@@H]1CC[C@@H](F)C1 336386863 DKJKYZMWBXPPAM-PSASIEDQSA-N 223.251 1.516 0 50 BDAA CN(C)C(=O)c1cccc(-c2cncnc2)n1 426640390 LLPVHCJKVXMZLJ-UHFFFAOYSA-N 228.255 1.240 0 50 BDAA Cc1cc(N2C[C@H]3CCC[C@@]3(CN)C2)ccn1 383396429 ALONQURSCPDWPS-TZMCWYRMSA-N 231.343 1.955 0 50 BDAA O=C(O)CN1CCC[C@@H]1C[C@H](O)c1ccccc1 266515861 BAXZYWRULCPINE-OLZOCXBDSA-N 249.310 1.659 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H](O)C2(CC2)C1 238207049 JIDGHBGXDMQQFD-QMMMGPOBSA-N 213.277 1.378 0 50 BDAA O=C(c1c(O)cccc1F)N1CCOCC1 163498970 XHYRXLLLAJJQFY-UHFFFAOYSA-N 225.219 1.004 0 50 BDAA CCOCCNCc1cc(OC)cnc1F 863984654 XTPRDMWPGSIDTF-UHFFFAOYSA-N 228.267 1.355 0 50 BDAA Cc1cc(C(=O)NCC[C@H]2CCOC2)cc(C)n1 534642892 ZGMZBXZMNUQNKG-LBPRGKRZSA-N 248.326 1.855 0 50 BDAA Nc1ncnc(NC2CC(F)(F)C2)c1Cl 277959002 YFDVZYMPSZBFEB-UHFFFAOYSA-N 234.637 1.922 0 50 BDAA CC(=O)CCC(=O)N1C[C@@H](CO)c2ccccc21 293878621 JOGMIDOHAPABTL-NSHDSACASA-N 247.294 1.478 0 50 BDAA CCNC(=O)NCC1(N)CCC(F)(F)CC1 725254871 HZZILIZSARZYSX-UHFFFAOYSA-N 235.278 1.212 0 50 BDAA C[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1O 66354197 PSDMSGJMWVMEMV-RKDXNWHRSA-N 215.293 1.624 0 50 BDAA in-vitro COC(=O)[C@@H](C)NCc1c(F)cncc1F 685945925 GGTGFLNVHOKXDG-ZCFIWIBFSA-N 230.214 1.011 0 50 BDAA C[C@H](O)CN(C)C(=O)N1[C@H](C)CCC[C@H]1C 685939801 CMCOGBKPPQHWJR-MXWKQRLJSA-N 228.336 1.682 0 50 BDAA CC(C)(C)OC(=O)N1CCC2(COC2)C1 72194280 ACMASIMZBDTNIZ-UHFFFAOYSA-N 213.277 1.644 0 50 BDAA in-vitro OC[C@H]1CCCN(CCNCc2ccoc2)C1 952970428 CFNIIEFIVVOIEM-ZDUSSCGKSA-N 238.331 1.074 0 50 BDAA COc1cnccc1[C@@H](C)NC(=O)N1CCCC1 187483384 ZUCFOHWZAMLSGM-SNVBAGLBSA-N 249.314 1.957 0 50 BDAA Cn1cc(NC(=O)OC(C)(C)C)c(C(=O)O)n1 725216645 QDBCOPQTZOPWON-UHFFFAOYSA-N 241.247 1.465 0 50 BDAA CC(C)[C@@](C)(NCC[C@H]1CCCO1)C(N)=O 304548480 JSODGANNALHLEE-ZYHUDNBSSA-N 228.336 1.045 0 50 BDAA O=C(Nc1ccc2c(c1)OCO2)Nc1cnc[nH]1 225552523 MKQQELSFKSJOHQ-UHFFFAOYSA-N 246.226 1.782 0 50 BDAA CCOC(=O)c1nc(C(=O)O)c(C)s1 757190222 UUORYRLMSXSVLB-UHFFFAOYSA-N 215.230 1.326 0 50 BDAA CC(C)c1ccc(N2CC[C@@H](CN(C)C)C2)nn1 1506422627 DXLIPHNHNAGBDU-LBPRGKRZSA-N 248.374 1.988 0 50 BDAA c1cnc(NCc2cnn3c2CCCC3)cn1 952993776 QWDVDYYXNRYFDT-UHFFFAOYSA-N 229.287 1.622 0 50 BDAA C[C@@H]1CCCCN1CCN(C)Cc1cncnc1 1506427812 SWCNFSSDFNVDIJ-CYBMUJFWSA-N 248.374 1.783 0 50 BDAA CSc1nc(N)nc(-c2cccs2)n1 76669 DKBHZJZOKUMDEF-UHFFFAOYSA-N 224.314 1.904 0 50 BDAA in-vitro Ic1ncn2ccccc12 206090944 DDAJSPWQQIHUCH-UHFFFAOYSA-N 244.035 1.939 0 50 BDAA in-vitro O=C(O)c1ccc(C2CCNCC2)cc1 2559749 XDCLOVOOEKUJBK-UHFFFAOYSA-N 205.257 1.852 0 50 BDAA biogenic,in-vitro Cc1nccc(N2CCC[C@]3(CCC[C@H]3O)C2)n1 1704301366 WMGHNBPETVYNIT-TZMCWYRMSA-N 247.342 1.916 0 50 BDAA COC(=O)c1cc(O)c(Br)c(O)c1 5997470 UXSHRKILYILVSD-UHFFFAOYSA-N 247.044 1.647 0 50 BDAA CC(C)(C)NC(=O)N1CCC[C@H]1C(=O)O 12381465 AJZBOZHQVXINRS-ZETCQYMHSA-N 214.265 1.044 0 50 BDAA Nc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1 12650905 SEZMCAGTLCFNGS-VIFPVBQESA-N 245.282 1.158 0 50 BDAA biogenic O=C(NCCCn1ccnc1)c1ccccc1F 15974354 GLFMDONDHUBQQQ-UHFFFAOYSA-N 247.273 1.842 0 50 BDAA COc1cccc(CN2CCOCC2)c1 19634575 WCXWADPQMJMHPR-UHFFFAOYSA-N 207.273 1.527 0 50 BDAA COCC(=O)Nc1ccc(Cl)cc1N 8732419 QSRMHPFRNGCOEO-UHFFFAOYSA-N 214.652 1.507 0 50 BDAA in-vitro Brc1ccc(N2CCNCC2)cc1 2504575 PJHPFAFEJNBIDC-UHFFFAOYSA-N 241.132 1.859 0 50 BDAA in-vitro CCS(=O)(=O)c1ccc2oc(C)nc2c1 4219014 DJIFOKJAFXGMGY-UHFFFAOYSA-N 225.269 1.930 0 50 BDAA in-vitro COc1ccc(OC)c([C@H](C)NC=O)c1 295711 CMGPNNJQRMDJRZ-QMMMGPOBSA-N 209.245 1.511 0 50 BDAA CC[C@@](C)(CCO)NCc1c[nH]nc1C 230221957 XPHDPKNCKXILSE-NSHDSACASA-N 211.309 1.359 0 50 BDAA C/C(I)=C\C(=O)O 137001224 CSDFWNXJFJAWAM-NSCUHMNNSA-N 211.986 1.410 0 50 BDAA Nc1cccc(I)c1 13616 FFCSRWGYGMRBGD-UHFFFAOYSA-N 219.025 1.873 0 50 BDAA COc1cccc(CN2CCC[C@@H](O)C2)c1 200825 IUUQVCIOVSXWMF-GFCCVEGCSA-N 221.300 1.652 0 50 BDAA c1ccc2c(c1)nc(N1CCCC1)c1nncn12 337370 ZWDYHQGLCPITRV-UHFFFAOYSA-N 239.282 1.878 0 50 BDAA Cc1cc(CN2CCC[C@]23CCCNC3=O)on1 2356133767 CEWSSRHYKLHCEX-ZDUSSCGKSA-N 249.314 1.228 0 50 BDAA COc1cc(-c2cncnc2)c(=N)[nH]c1C 2356138186 HGDPBMISAJAEEG-UHFFFAOYSA-N 216.244 1.268 0 50 BDAA O[C@@H](C1=NCCN1)c1ccc(Cl)cc1 3199975 KLOAJGDBVFVYMH-SECBINFHSA-N 210.664 1.375 0 50 BDAA c1ccc2c(c1)c(N1CCCC1)nn1nnnc21 4511146 XOGNGUXNPKQFRV-UHFFFAOYSA-N 240.270 1.273 0 50 BDAA Oc1cccc(CN2CCC[C@@H](O)C2)c1 4990270 MTERIHPLWDHFDY-GFCCVEGCSA-N 207.273 1.349 0 50 BDAA CC(=O)Nc1nc2c(s1)C(=O)CCC2 8972264 VXXUKWLHWFFUNS-UHFFFAOYSA-N 210.258 1.621 0 50 BDAA CCc1nnc(S)n1-c1ccc2c(c1)OCO2 6395582 IQHSDAWNCLTGCE-UHFFFAOYSA-N 249.295 1.847 0 50 BDAA COC(=O)CC(=O)Cc1cc(F)c(F)cc1F 22010197 XDQLWVSUKUDAEO-UHFFFAOYSA-N 246.184 1.779 0 50 BDAA CCCc1noc([C@H](C)N2CCO[C@@H](C)C2)n1 229121707 XEDWGQLNAMPTRL-UWVGGRQHSA-N 239.319 1.804 0 50 BDAA CC(=O)c1cnc2nc(C(F)(F)F)nn2c1O 64864352 CCLNLZJQVLNBFL-UHFFFAOYSA-N 246.148 1.051 0 50 BDAA Cc1cc(CC(=O)N(C)Cc2ccncc2)n[nH]1 152873130 GODDRHVYQURSGK-UHFFFAOYSA-N 244.298 1.314 0 50 BDAA C[C@H]1CN(C(=O)/C=C/c2cccnc2)C[C@@H](C)N1 153765061 XRKDXMIOPYXCPV-MTJJXUSZSA-N 245.326 1.304 0 50 BDAA CNC(=O)CC(=O)Nc1ccc(C)cc1 123721891 CDHQGNGRRSZHQP-UHFFFAOYSA-N 206.245 1.070 0 50 BDAA CN1CC[C@@H](C(=O)O)[C@H](Oc2ccccc2)C1 75172475 YSTBVGXHJYLGNH-VXGBXAGGSA-N 235.283 1.470 0 50 BDAA COC(=O)C[C@H](Oc1ccccc1)C(=O)OC 35287482 MNKWLOIUZVPYNJ-JTQLQIEISA-N 238.239 1.170 0 50 BDAA CN(C)c1ccc(CC(=O)N[C@H]2CCOC2)cc1 215842235 IVUMOUYTHJPBSK-LBPRGKRZSA-N 248.326 1.200 0 50 BDAA CNC(=O)N(C)[C@H]1CCN(c2ccccc2)C1 71773733 LEUYKARCADRFEP-LBPRGKRZSA-N 233.315 1.537 0 50 BDAA Cc1cn(C)nc1C(=O)NCC1CCCC1 334556975 RZFIOKRUSZKDCX-UHFFFAOYSA-N 221.304 1.649 0 50 BDAA Cc1ccc(CN2CCC(CF)CC2)nn1 334851466 CUGSVRWVDUCIDS-UHFFFAOYSA-N 223.295 1.967 0 50 BDAA O=C1Nc2ccccc2NC12CCNCC2 42383920 LBMJLMGXMFEOAE-UHFFFAOYSA-N 217.272 1.173 0 50 BDAA CCc1cc2c(=O)n(CCOC)cnc2s1 43136024 UTFPJJSOVBDDDF-UHFFFAOYSA-N 238.312 1.667 0 50 BDAA CCC[C@H](NC(=O)c1ccccc1)C(=O)OC 91143792 QMHLHRQGOZFDKJ-NSHDSACASA-N 235.283 1.758 0 50 BDAA OC[C@]1(CC2CC2)CCCN(Cc2ncc[nH]2)C1 91665468 HRWKQKJEMZLMQS-AWEZNQCLSA-N 249.358 1.784 0 50 BDAA O=C(O)[C@@H]1[C@H]2CC[C@@H]([C@@H]3CC[C@@H]23)[C@H]1C(=O)O 257359406 ZZFBEICUUBPSDB-NRNPDCPVSA-N 224.256 1.454 0 50 BDAA Cc1ccc(F)c(C(=O)Nc2nc(C)nn2C)c1 183675071 ZOIWWLSZLUAQNM-UHFFFAOYSA-N 248.261 1.823 0 50 BDAA Cc1cc(CO)cc(Br)c1N 616568636 VVJUPESUEUZUMZ-UHFFFAOYSA-N 216.078 1.832 0 50 BDAA CCCCNC(=O)Nc1ncc(C(=O)O)o1 725256582 WFOXQEZRSHUUDX-UHFFFAOYSA-N 227.220 1.294 0 50 BDAA Cc1nonc1CC(=O)N[C@@H](C)C1=CCCCC1 827856131 LQWVXDMMZNHABA-VIFPVBQESA-N 249.314 1.926 0 50 BDAA Oc1cccc([C@H](O)CNCc2ccccn2)c1 67319290 VZSURLQUQZLWER-CQSZACIVSA-N 244.294 1.610 0 50 BDAA CC(=O)N1CCc2ccc(F)c(C(=O)O)c2C1 872325014 YSVKGANBJIGYEB-UHFFFAOYSA-N 237.230 1.429 0 50 BDAA N[C@H]1C[C@H](NC(=O)c2cc3ccc(O)cc3[nH]2)C1 1875315060 GLNCBVWMLLNIRL-KYZUINATSA-N 245.282 1.093 0 50 BDAA CC[C@H](C)NC(=O)c1cccc2c1C(=O)NC2=O 1875340144 NVCJLFRUVCXLPO-ZETCQYMHSA-N 246.266 1.099 0 50 BDAA O=C(Nc1cccnc1C1CC1)[C@H]1COCCO1 1335360897 GHLREHAFGYPUDH-LLVKDONJSA-N 248.282 1.313 0 50 BDAA CCO[C@H]1OC(=O)C=C1Br 72482130 VPULYXZQTHMKTL-LURJTMIESA-N 207.023 1.185 0 50 BDAA in-vitro CCn1cc(OCCOCC2CC2)cn1 170618005 SXGWJXZFZYOFPT-UHFFFAOYSA-N 210.277 1.708 0 50 BDAA CC(C)N(C)S(=O)(=O)N(C)[C@H](C)C1CC1 225208932 BISQCIXRCUYKTD-SECBINFHSA-N 234.365 1.302 0 50 BDAA C[C@H]1OCCC[C@H]1C(=O)N1CCc2cnccc21 191905616 RRIFYMQQSNAZOH-ZYHUDNBSSA-N 246.310 1.786 0 50 BDAA Cc1c(I)ccnc1N 200261331 JLFQOFYCRYVKQT-UHFFFAOYSA-N 234.040 1.577 0 50 BDAA in-vitro C[C@]1(C(=O)NCc2ccc[nH]2)CC1(F)F 335037882 IPYUWIJIHKODPY-SECBINFHSA-N 214.215 1.676 0 50 BDAA Cc1cc[nH]c1C(=O)N[C@@H]1CC[C@@H](F)C1 335740857 PTGZIHFGXRNWSI-RKDXNWHRSA-N 210.252 1.944 0 50 BDAA CC(=O)NC1CCN(Cc2ccccc2)CC1 20816470 PXKZVCOKJFOTQY-UHFFFAOYSA-N 232.327 1.787 0 50 BDAA in-vitro Cc1cccnc1NC(=O)[C@@H]1CCCO1 5936206 DDFPIOQJXKTYIS-VIFPVBQESA-N 206.245 1.508 0 50 BDAA CC[C@@H](Oc1ccc(C=O)cc1)C(=O)O 19887773 NDEBXGQJHIQFSU-SNVBAGLBSA-N 208.213 1.741 0 50 BDAA S=C(NCc1cccnc1)NC1CC1 612625 ISMAGIGPZPKMFD-UHFFFAOYSA-N 207.302 1.208 0 50 BDAA Cn1nc(Br)c2cccnc21 1715822 BVDWIHGOGVWCCJ-UHFFFAOYSA-N 212.050 1.731 0 50 BDAA in-vitro NC[C@H](O)c1ccccc1C(F)(F)F 2554006 MQEFMQWFYUHRQY-QMMMGPOBSA-N 205.179 1.698 0 50 BDAA in-vitro NC[C@H](c1ccccc1)N1CCOCC1 19272592 WSNSRJWLIVDXDI-GFCCVEGCSA-N 206.289 1.019 0 50 BDAA in-vitro CCc1c(O)nc(N2CCCCC2)[nH]c1=O 10035341 CDCIZNJEWKXASI-UHFFFAOYSA-N 223.276 1.028 0 50 BDAA O=C(Nc1ccc2[nH]ncc2c1)[C@@H]1CCCO1 13323597 CAQPNIRAFBXXNT-NSHDSACASA-N 231.255 1.680 0 50 BDAA CCCn1ncnc1-c1cccc(CC(=O)O)c1 313546808 NBRGEUZRQOBJEG-UHFFFAOYSA-N 245.282 1.982 0 50 BDAA C[C@]1(CN)CCN(c2ncnc3[nH]ccc23)C1 420242907 NMPSWYUGHCHSBT-GFCCVEGCSA-N 231.303 1.133 0 50 BDAA COCc1nc(-c2cccnc2)nn1C 2100483734 KODPHTLDZKTXLY-UHFFFAOYSA-N 204.233 1.024 0 50 BDAA Cc1nnc(N2C[C@@H](O)[C@H](F)C2)c2ccccc12 1506419106 XMFPPYLUUMQPGI-VXGBXAGGSA-N 247.273 1.457 0 50 BDAA CC(=O)c1ccc(NCN2C(=O)CCC2=O)cc1 255968 AYJRMGUOFBKUSF-UHFFFAOYSA-N 246.266 1.408 0 50 BDAA Cc1nc(NC(=O)C2CC2)c2cc[nH]c2n1 2325805906 CGIYBDMSUOERCC-UHFFFAOYSA-N 216.244 1.615 0 50 BDAA COc1ccc(NC(=O)N2CCCC2)nn1 242620268 CMPXDYFQJAWEHA-UHFFFAOYSA-N 222.248 1.113 0 50 BDAA COC(=O)C[C@H]1Sc2ccccc2NC1=O 118335 ZAQAENJTGPJUEZ-SECBINFHSA-N 237.280 1.663 0 50 BDAA O=C(O)CCn1cc(C(F)(F)F)ccc1=O 126901 UNNXVYFHRXGORP-UHFFFAOYSA-N 235.161 1.342 0 50 BDAA COC(=O)[C@@H]1CC(=O)O[C@@H]1c1ccccc1 227426 UTMMTSFNCUGDPF-MWLCHTKSSA-N 220.224 1.464 0 50 BDAA CC(=O)N1CCN(c2ccccc2F)CC1 303221 DQURIGLFYYBRFK-UHFFFAOYSA-N 222.263 1.494 0 50 BDAA COc1cc2c(cc1OC)CN(C)CC2 391550 TXPPKWZEHFNZOE-UHFFFAOYSA-N 207.273 1.692 0 50 BDAA endogenous,in-man COC(=O)N(C)c1ccc(S(C)(=O)=O)cc1 392379 MNDMMPJRWZBLIN-UHFFFAOYSA-N 243.284 1.293 0 50 BDAA CCC(=O)NCc1ccc(CNC(=O)CC)cc1 474962 HOKYXKMTMPMDTJ-UHFFFAOYSA-N 248.326 1.739 0 50 BDAA O=C(NCc1cccnc1)c1ccccn1 463410 PVQLDDRIQCSBFX-UHFFFAOYSA-N 213.240 1.407 0 50 BDAA NC(=O)CCCCCCCCC(N)=O 1587906 VDBXLXRWMYNMHL-UHFFFAOYSA-N 200.282 1.078 0 50 BDAA C[n+]1cccc(I)c1 2388317 MVBDRXROBNCUDL-UHFFFAOYSA-N 220.033 1.116 0 50 BDAA C[C@H]1C(=O)N2CCC[C@@H]2c2nnc(C(C)(C)C)n21 2356137603 RHLPYXKHUUXPMZ-DTWKUNHWSA-N 248.330 1.814 0 50 BDAA COc1cc(C=O)c(Cl)cc1OCC(=O)O 2771056 LNHVLHKQMJQEHS-UHFFFAOYSA-N 244.630 1.625 0 50 BDAA CCCNS(=O)(=O)c1cc(C)ccc1OC 2882221 PPVACONQQNWQCD-UHFFFAOYSA-N 243.328 1.692 0 50 BDAA Cc1ccc(NC(=O)[C@H]2CCCO2)nc1 4750342 BFRXGCPOQMOBHK-SECBINFHSA-N 206.245 1.508 0 50 BDAA CC(C)(C)c1cc(NC(=O)CCC(=O)O)no1 6698565 OBTWSXHBFQXMQV-UHFFFAOYSA-N 240.259 1.775 0 50 BDAA C[C@@H]1C[C@@H](O)CC2=C(C(=O)OC2)[C@H]2C[C@H]21 101141425 LQAPAFFHDPHSMN-PRQTWWFRSA-N 208.257 1.267 0 50 BDAA CC(C)N(Cc1nccn1C)[C@H]1CCCNC1 67755818 DTCRLRJKPOLLDC-LBPRGKRZSA-N 236.363 1.383 0 50 BDAA COc1cc(F)cc(-n2ccc(C(=O)O)n2)c1 304195192 JPMUPWLEVIIHIP-UHFFFAOYSA-N 236.202 1.718 0 50 BDAA CN1Cc2c([nH]c3ccccc23)[C@@H](O)C1 31689660 VWCAYXIOLFWPNK-NSHDSACASA-N 202.257 1.647 0 50 BDAA O=C1CCCC[C@H]1[C@@]1(O)C(=O)Nc2ccccc21 75315 VWHKAOILSLADJS-QMTHXVAHSA-N 245.278 1.586 0 50 BDAA biogenic CC(C)(C)OC(=O)N[C@]1(C(=O)O)CC[C@@H]2C[C@@H]21 253183348 KOSVYFCNHQQNBU-RGNHYFCHSA-N 241.287 1.764 0 50 BDAA Cc1cnc(C(=O)NC2C[C@@H]3C[C@H]3C2)o1 333542988 IECQPGZGJFSUIJ-YUMQZZPRSA-N 206.245 1.511 0 50 BDAA CCOC(=O)C(=O)Nc1ccccc1OCC 1624017 KYQHLNQTKJTCKZ-UHFFFAOYSA-N 237.255 1.587 0 50 BDAA COc1ccc2c(c1)CCc1cnc(N)nc1-2 1654195 CJKQUGYBWAQXHL-UHFFFAOYSA-N 227.267 1.833 0 50 BDAA CN1C(=O)O[C@](C)(c2cccnc2)[C@]1(C)O 4709149 IOBGKMYICPYDMD-MNOVXSKESA-N 222.244 1.087 0 50 BDAA CC(=O)c1ccc(C(=O)NC[C@H]2CCCN2)cc1 178715664 NZVRXGJOOFRHPM-CYBMUJFWSA-N 246.310 1.371 0 50 BDAA C[C@@H]1CCN(C(=O)OC(C)(C)C)CC(=O)N1 146465369 FLTMDHUNVKMYNG-MRVPVSSYSA-N 228.292 1.132 0 50 BDAA CCn1nccc1I 95098451 INTZXERAWGOGMJ-UHFFFAOYSA-N 222.029 1.508 0 50 BDAA in-vitro CC[C@H](COC)NC(=O)c1cnc(C2CC2)nc1 97642055 YWSWQQJHUYCTKX-LLVKDONJSA-N 249.314 1.509 0 50 BDAA COC(=O)[C@@H](C)n1cc(Br)c(C)n1 242750337 ZMDRULBSMNFNMN-ZCFIWIBFSA-N 247.092 1.688 0 50 BDAA C=CC(=O)N[C@H]1COc2cc(F)cc(F)c21 863971192 IGSSCDNJBKFRHY-QMMMGPOBSA-N 225.194 1.701 0 50 BDAA CCOC(=O)c1cc(OC)c2c(c1)OCC2 261297299 OVFRTBHSVOGGQC-UHFFFAOYSA-N 222.240 1.807 0 50 BDAA O=C(O)CCCNC(=O)C1[C@H]2CCC[C@H]12 164434162 IYWZIRNWNVCCTK-YUMQZZPRSA-N 211.261 1.014 0 50 BDAA CCONC(=O)C1(c2ccccn2)CC1 864688436 BNDLUNNJIJOHRC-UHFFFAOYSA-N 206.245 1.181 0 50 BDAA CNC(=O)C[C@@H]1CCN(CC2=CCCCC2)C1 670439886 KFNZMLUUELZMBL-ZDUSSCGKSA-N 236.359 1.945 0 50 BDAA O=C(NOc1ccccc1)[C@@H]1CC[C@H]2C[C@@H]1CO2 1875274268 AHHPLVQHWJQNKO-KGYLQXTDSA-N 247.294 1.912 0 50 BDAA O=C(O)C1CCC(O)(C(F)(F)F)CC1 72482088 FIUBKGKIMNZJSO-UHFFFAOYSA-N 212.167 1.555 0 50 BDAA in-vitro CCN1CCN(Cc2ccc(OC)cc2)CC1 19537521 UTZLJWGRMDDSJX-UHFFFAOYSA-N 234.343 1.833 0 50 BDAA O=C(c1ccc(F)c(Cl)c1)N1CC(O)C1 168981893 MMYMQDVJNIGOCC-UHFFFAOYSA-N 229.638 1.296 0 50 BDAA Cc1nnnn1CCOC(=O)Nc1ccccc1 170594952 DSVOBYMCMAVJCC-UHFFFAOYSA-N 247.258 1.230 0 50 BDAA COC(=O)[C@H](NCc1sccc1C)[C@@H](C)O 170608745 UNABMBVEAJTLMJ-PSASIEDQSA-N 243.328 1.069 0 50 BDAA CC(C)(C)c1noc([C@@]2(C)CCC(=O)NC2)n1 281839218 LGZLXRWLDXIZIA-LBPRGKRZSA-N 237.303 1.535 0 50 BDAA COC1(CC(=O)O)CN(C(=O)OC(C)(C)C)C1 95740501 AJGHLLPKZWAQQI-UHFFFAOYSA-N 245.275 1.097 0 50 BDAA in-vitro CCc1nccn1CCCN[C@H]1CCSC1 65387994 OLJWCPJVGQLPEX-NSHDSACASA-N 239.388 1.931 0 50 BDAA OC[C@@H]1CCC[C@@H]1n1ccnc1-c1cnc[nH]1 1875249893 INMLEEXQPDRCFM-ONGXEEELSA-N 232.287 1.607 0 50 BDAA CC(=O)Nc1nc2ccc(C(=O)O)cc2s1 175326 JPXINLOXBYICBT-UHFFFAOYSA-N 236.252 1.953 0 50 BDAA in-vitro O=C(O)[C@@H]1CCCN(Cc2ccccn2)C1 1503175 WCGWEYKEDPTXOM-SNVBAGLBSA-N 220.272 1.378 0 50 BDAA in-vitro COC1(C(=O)N2C[C@@H](C)[C@H](C(=N)O)C2)CCC1 336332658 PAZDMXLPXYGOBG-RKDXNWHRSA-N 240.303 1.185 0 50 BDAA CCC(CC)CN1C[C@H](F)C[C@H]1C(N)=O 344537828 SIUVQURISBJDGC-ZJUUUORDSA-N 216.300 1.320 0 50 BDAA FC(F)(F)c1cc(C2CCNCC2)n[nH]1 19686196 JPCKFRDIOLETDV-UHFFFAOYSA-N 219.210 1.896 0 50 BDAA C=CC(=O)N[C@@H]1CC[C@H]2SCCS[C@@H]12 1120552877 NWVOAJZPINLANJ-MRTMQBJTSA-N 229.370 1.668 0 50 BDAA CC(C)(O)[C@@H](NCc1ccccc1)C(=O)O 145887719 RUSUZMYXBIGTLN-JTQLQIEISA-N 223.272 1.000 0 50 BDAA in-vitro Cc1cccc(NCCCO[C@H]2CCOC2)n1 157952843 ZFVRONUHTHHDDJ-LBPRGKRZSA-N 236.315 1.998 0 50 BDAA O=C(CCCO)c1ccc2c(c1)OCCO2 5009663 NHAYVRIFRAFESU-UHFFFAOYSA-N 222.240 1.413 0 50 BDAA O=c1[nH]nc(-c2ccc(Cl)cc2)cc1O 12341446 TUBNNPCYSWXMBQ-UHFFFAOYSA-N 222.631 1.796 0 50 BDAA Cc1cc(C(=O)NCCCn2ccnc2)c(C)o1 13325330 NTFKAUZJSLWSHC-UHFFFAOYSA-N 247.298 1.913 0 50 BDAA CCCSc1nc(O)cc(=O)n1CC 16662081 RBULQZASLFBGKA-UHFFFAOYSA-N 214.290 1.471 0 50 BDAA C[C@H]1CCC[C@@H](NCCN2CCOCC2)C1 19637505 OLZAXJVRHIMHKT-QWHCGFSZSA-N 226.364 1.487 0 50 BDAA O=C(c1ccccn1)[C@H](O)c1ccccn1 155883 ZKBDAJDDDOIASC-LLVKDONJSA-N 214.224 1.393 0 50 BDAA in-vitro O=C(O)[C@H]1CC(=O)N(c2ccccc2Cl)C1 198034 ACCRKQWGKXZJPM-ZETCQYMHSA-N 239.658 1.778 0 50 BDAA in-vitro CCN1CCN(C(=O)NC2CCCCC2)CC1 413840 YSFREPVDDBXGAA-UHFFFAOYSA-N 239.363 1.666 0 50 BDAA CCN1CCN(c2ccccc2CO)CC1 2563838 KRYOTUHYCVJRAS-UHFFFAOYSA-N 220.316 1.321 0 50 BDAA in-vitro N[C@@H](C(=O)O)c1ccccc1Br 3676814 PTWAPNNQAOAJDI-SSDOTTSWSA-N 230.061 1.534 0 50 BDAA biogenic,in-vitro O=Cc1cccn1CCc1ccncc1 25726556 OMZPRARAOXZCDC-UHFFFAOYSA-N 200.241 1.938 0 50 BDAA in-vitro C[C@@H](CC(=O)O)CC(=O)N1C[C@@H](C)C(F)(F)C1 1875290614 SQNXGOPWBGPBIT-HTQZYQBOSA-N 249.257 1.601 0 50 BDAA CSC[C@@](C)(O)CNC[C@H]1CCSC1 225610821 AAUYLQJLSFCXAE-ZJUUUORDSA-N 235.418 1.443 0 50 BDAA C[C@@H](C(=O)O)N(C(=O)[C@@H]1CCCCO1)C1CC1 261933726 LTHUEYVBMAQBOY-WPRPVWTQSA-N 241.287 1.020 0 50 BDAA O=C(CNC(=O)c1cccs1)NC1CCC1 264454631 QABIZIUDCBZOSF-UHFFFAOYSA-N 238.312 1.147 0 50 BDAA Cn1cc(CN(C[C@@H]2CCCN2)C2CC2)cn1 328629918 ITYBOVKCMYELAX-LBPRGKRZSA-N 234.347 1.137 0 50 BDAA Cc1cnc(CN(C)C(=O)c2cnn(C)c2C)[nH]1 426431702 CBVLSSAOJNXUCN-UHFFFAOYSA-N 247.302 1.032 0 50 BDAA O=C(N[C@@H](CO)c1ccccc1)c1cnsc1 687178213 ZTGSWBLJRDHMGV-NSHDSACASA-N 248.307 1.607 0 50 BDAA Cc1csc(CN(C)Cc2nonc2C)n1 823719860 SEKKKNDPOAUZSO-UHFFFAOYSA-N 238.316 1.775 0 50 BDAA COc1ccccc1C(=O)N1CCN(C)CC1 228282 OAECATGGRKFHPW-UHFFFAOYSA-N 234.299 1.083 0 50 BDAA O=c1nc2n3ccccc3ncc-2s1 257208 ZKHVCQSPKGAONX-UHFFFAOYSA-N 203.226 1.256 0 50 BDAA CC1=C(C(=O)O)[C@@H](c2ccccc2)NC(=O)N1 407595 RJPIEFIYDRBNFF-SNVBAGLBSA-N 232.239 1.399 0 50 BDAA CCOC(=O)[C@H]1CC[C@@H]2CCCCN2C1=O 1641330 LVUMZRALTVHCSE-UWVGGRQHSA-N 225.288 1.341 0 50 BDAA COc1ccc(NC2CCNCC2)cc1 4245547 UFNFEMTWSJTTFW-UHFFFAOYSA-N 206.289 1.859 0 50 BDAA COCCNC(=O)c1ccc(OC(C)C)cc1 6747346 BHXYNAUOXMGYBO-UHFFFAOYSA-N 237.299 1.850 0 50 BDAA CC[C@H](Oc1cccc(C)c1)C(=O)NC 20453773 LMFJZILWUNAVPJ-NSHDSACASA-N 207.273 1.898 0 50 BDAA Cc1cccn2c(=O)c3c(nc12)CCCC3 29327504 MLQGXQCCBVXMRQ-UHFFFAOYSA-N 214.268 1.882 0 50 BDAA CC(=O)OCn1ncc(Cl)c(Cl)c1=O 1393646 PJGXIBOVZVUVBO-UHFFFAOYSA-N 237.042 1.071 0 50 BDAA COC(=O)[C@@H]1CC(C)=C(C)C[C@H]1C(=O)OC 4050269 DRIHIJXHHLHRAL-NXEZZACHSA-N 226.272 1.695 0 50 BDAA CCCCNC(=O)[C@@H](N)c1ccccc1 34717611 ZOSWTIYFXDVZQO-NSHDSACASA-N 206.289 1.603 0 50 BDAA Cc1nc(=NC(=O)[C@H]2C[C@@H]2C2CC2)s[nH]1 328887571 POOPESMSSIXHHI-SFYZADRCSA-N 223.301 1.253 0 50 BDAA C[C@H](N[C@H]1CCC(=O)N[C@H]1C1CC1)C1CCC1 366922532 ALSLVESTCYOZHM-WFBYXXMGSA-N 236.359 1.822 0 50 BDAA COc1cccc(NC(=O)[C@H]2CCCN(C)C2)c1 71375436 CLLXKBDFWHIYEL-NSHDSACASA-N 248.326 1.976 0 50 BDAA C[C@H](NC(=O)c1cn(C)cn1)C(C)(F)F 334682637 GWVUGXSRNUMIRF-LURJTMIESA-N 217.219 1.194 0 50 BDAA COC(=O)CN1CCOc2c1ccc(F)c2F 335645799 WKQCPZQTTZRDRI-UHFFFAOYSA-N 243.209 1.337 0 50 BDAA Cn1cc(NC(=O)N2CC[C@@H]3CCC[C@H]32)cn1 336514940 LMPKKZKRVUHPKA-GXSJLCMTSA-N 234.303 1.826 0 50 BDAA C1CC[C@@H]2[C@@H](C1)OCCN2C[C@H]1CCOC1 336708565 VCDLHXWNWGLPBI-JHJVBQTASA-N 225.332 1.666 0 50 BDAA Cc1nnc([C@@H](C)N(C)C[C@H]2CCCO2)o1 246074267 DDMUMKDOUKUFEG-PSASIEDQSA-N 225.292 1.550 0 50 BDAA Cc1cc(N)n([C@@H]2CCOC(C)(C)C2)n1 209146 XZDYLPLVKWXNBY-SECBINFHSA-N 209.293 1.904 0 50 BDAA CN([C@H]1CCCC[C@@H]1O)[C@@H]1CCCC[C@@H]1O 45027503 DCOWSAJHGYDKOR-RNJOBUHISA-N 227.348 1.525 0 50 BDAA COC(=O)c1ccc(NCCN(C)C)c(N)c1 41079837 FSXHBDGNHGEPOI-UHFFFAOYSA-N 237.303 1.029 0 50 BDAA C[C@H]1CNC[C@@]1(CC(=O)OC(C)(C)C)C(=O)O 145850514 AYESCXPKJQDVGF-QPUJVOFHSA-N 243.303 1.029 0 50 BDAA C[C@@H]1CCC[C@@H](C)N1C(=O)[C@H]1CCCO1 239235312 VTHMIAIICZYKHG-GMTAPVOTSA-N 211.305 1.955 0 50 BDAA CN1CCC(COc2cnc(Cl)nc2)CC1 95743238 KOJCOLTUVIRIGR-UHFFFAOYSA-N 241.722 1.851 0 50 BDAA O=C(CCN1CC[C@@H](F)C1)NC1CCCCC1 65508116 SQAFWZCANLYDGJ-LLVKDONJSA-N 242.338 1.869 0 50 BDAA C=CC(=O)NCC(=O)c1c[nH]c2ccccc12 1875368252 CMMPKOBQQHUTKF-UHFFFAOYSA-N 228.251 1.653 0 50 BDAA COC[C@@H](N)C1(O)CCCCCCC1 958527763 HJKJIHZDMMCAEG-SNVBAGLBSA-N 201.310 1.436 0 50 BDAA C[C@@H]1SCC[C@]1(O)[C@@H](N)C1CCC1 958528698 ZLFNUPPZTMPLLF-UJNFCWOMSA-N 201.335 1.370 0 50 BDAA Cc1cc(S(=O)(=O)NCC2CC2)cc(C)n1 1775989109 DKHOTAVWJFMSQF-UHFFFAOYSA-N 240.328 1.387 0 50 BDAA C=CC(=O)N1CCC([C@@H]2C[C@H]2C(=O)O)CC1 1776004236 IIEULWFCKBMVFH-VHSXEESVSA-N 223.272 1.132 0 50 BDAA O[C@@H]1CCC[C@@H]1NC[C@H]1C[C@H]2C=C[C@H]1C2 246278592 JUVLTTHMVMPLGF-IEECTRCBSA-N 207.317 1.702 0 50 BDAA O=C(O)c1ccnc(NCCC2(O)CCC2)c1 398268384 XTTBOLZMSOWQNR-UHFFFAOYSA-N 236.271 1.497 0 50 BDAA C=CC(=O)NC1[C@H]2[C@H]3C[C@@H]4[C@@H]2[C@@H]2C[C@H]4[C@H]3[C@@H]12 585091381 DRVXMZVQUHXVOU-JBNLAOPDSA-N 215.296 1.435 0 50 BDAA C[C@@H]1CN(CCSc2nccn2C)CCO1 170605502 WGIVQCNKCXETIF-SNVBAGLBSA-N 241.360 1.233 0 50 BDAA FC(F)(F)c1ccc([C@@H]2CNCCN2)cc1 95079072 NLNCQJXRJLNBOU-JTQLQIEISA-N 230.233 1.939 0 50 BDAA in-vitro CC(C)[C@](C)(NCC[C@@H]1CCCO1)C(N)=O 304548461 JSODGANNALHLEE-JQWIXIFHSA-N 228.336 1.045 0 50 BDAA C[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O 195542076 RCIWOWAOOUIUIE-UWVGGRQHSA-N 235.283 1.455 0 50 BDAA CC1(Cn2ccnc2C2CCOCC2)COC1 1875248323 KYXFORPGNUFERP-UHFFFAOYSA-N 236.315 1.814 0 50 BDAA Nc1c(Br)cc(F)cc1C(=O)O 165668 LTOCPZGBNWZMBA-UHFFFAOYSA-N 234.024 1.869 0 50 BDAA in-vitro O=C1Cc2ccccc2N1C1CCNCC1 154390 JQYYDAPQCHWQCC-UHFFFAOYSA-N 216.284 1.328 0 50 BDAA in-vitro NC(=O)C[C@@H](CC(=O)O)c1ccc(Cl)cc1 5240090 NLCJVRPOYTZTMS-QMMMGPOBSA-N 241.674 1.774 0 50 BDAA in-vitro CCNC(=O)c1ccc(Br)cn1 8699974 RVMCYHHRHDNMIM-UHFFFAOYSA-N 229.077 1.594 0 50 BDAA in-vitro c1ccc([C@@H]2NCCc3nc[nH]c32)nc1 8733340 QAGHLLMJFGLYIP-JTQLQIEISA-N 200.245 1.040 0 50 BDAA biogenic,in-vitro CC1(C)CC(C(=O)N2C[C@@H](F)C[C@H]2CO)C1 334174102 AVGHBNGNGMZTIQ-UWVGGRQHSA-N 229.295 1.354 0 50 BDAA CNC[C@@H]1CCCN(C(=O)OC(C)(C)C)C1 11593868 FWYMKDGOQBTQNE-JTQLQIEISA-N 228.336 1.853 0 50 BDAA in-vitro Cc1cnc(C(=O)N2C[C@@H]3CC[C@@]3(N)C2)cc1C 1615547728 VAJHCIVHAKWUCX-SMDDNHRTSA-N 245.326 1.262 0 50 BDAA O=S1(=O)Nc2ccccc2N1C1CCC1 584880102 VCSOYRIXZOJWIK-UHFFFAOYSA-N 224.285 1.716 0 50 BDAA O=C1C=C2C(F)=NC3=C2[C@@H](CCC3)CN1 1772715356 QGADOMIFOCJKHT-LURJTMIESA-N 206.220 1.478 0 50 BDAA CC[C@@H]1COCc2nnc(-c3cccnc3)n21 1775977589 HYKNZDWJLGDKFL-SNVBAGLBSA-N 230.271 1.821 0 50 BDAA O[C@H]1C[C@@H]2CN(C[C@H]3C[C@@H]4CC[C@H]3O4)C[C@@H]2C1 1775980404 XBBAIRHNBWUJIO-QTJJRWQNSA-N 237.343 1.257 0 50 BDAA CN1CCCN(c2ccc(C=O)cc2)CC1 12370634 MRMHNZCHZCRCAV-UHFFFAOYSA-N 218.300 1.641 0 50 BDAA C[C@@H]1CNC[C@@H](C)C1(O)c1ccccc1 5530278 PPXAJUZJHQALQU-GHMZBOCLSA-N 205.301 1.750 0 50 BDAA O=C(O)[C@@H]1CCCC[C@H]1c1nc(=S)[nH][nH]1 5816946 DYLXWYPNDHPRPQ-PHDIDXHHSA-N 227.289 1.826 0 50 BDAA COc1cnc(-c2ccccn2)nc1O 12336319 MHWROIDLUXMKFP-UHFFFAOYSA-N 203.201 1.253 0 50 BDAA CCCC(=O)Nc1cccc(C(=O)NC)c1 13630565 ZMGPAKJUCKRJOK-UHFFFAOYSA-N 220.272 1.785 0 50 BDAA CCc1noc(C)c1C(=O)NCc1cccnc1 16603288 OSLQOIIXAVGASN-UHFFFAOYSA-N 245.282 1.870 0 50 BDAA O=C(CCc1ccccc1)N[C@@H]1CCCNC1 19277714 HIAZOMKBOXFTGZ-CYBMUJFWSA-N 232.327 1.487 0 50 BDAA CC(C)NS(=O)(=O)c1ccc(O)cc1 19733477 YEOBZRKHWNKLFZ-UHFFFAOYSA-N 215.274 1.079 0 50 BDAA CCN(CC)CCNC1CCN(C)CC1 19735360 GCBYFXPUGDYLPV-UHFFFAOYSA-N 213.369 1.012 0 50 BDAA Nc1ccccc1C(=O)N[C@H]1CC[C@@H](O)CC1 166694939 RODNVULEJJJVHO-MGCOHNPYSA-N 234.299 1.302 0 50 BDAA CCNS(=O)(=O)c1cccc(F)c1 5938321 ACWVKIUBBLNBHY-UHFFFAOYSA-N 203.238 1.124 0 50 BDAA in-vitro Fc1cccc([C@H]2NCCc3[nH]cnc32)c1 5928269 BEHWECGZOPAKRV-LLVKDONJSA-N 217.247 1.784 0 50 BDAA in-vitro O=S(=O)(c1ccccc1)n1ccnc1 22000992 WOKXNHIYUMJTHA-UHFFFAOYSA-N 208.242 1.120 0 50 BDAA in-vitro Nc1ccc(-c2ccc3c(c2)NC(=O)NC3)cn1 1236313008 GIHOGFHLFKAEGC-UHFFFAOYSA-N 240.266 1.966 0 50 BDAA O=C(Nc1ncc(Cl)cc1O)C1CC1 2325774332 LNEJRYLFAVXQBR-UHFFFAOYSA-N 212.636 1.789 0 50 BDAA O=C(NCC1CC1)c1n[nH]cc1C1CCC1 2325784726 FQDXJTAVSIDRFQ-UHFFFAOYSA-N 219.288 1.817 0 50 BDAA CN(C)CCNC(=O)c1ccnc2ccccc12 71781430 VOHHTMMJVZHPAJ-UHFFFAOYSA-N 243.310 1.526 0 50 BDAA CCc1nnc(CN(C)CCCn2cccc2)o1 670458610 CYNDAGJXJJYWSX-UHFFFAOYSA-N 248.330 1.956 0 50 BDAA C[C@@]12N=NC[C@@H]1C(=O)N(c1ccccc1)C2=O 4721409 YDBRQTCAJKVGRJ-BXKDBHETSA-N 229.239 1.401 0 50 BDAA CC(=O)CCS(=O)(=O)c1ccc(C)cc1 50424 PHFAYIXJKFEOBL-UHFFFAOYSA-N 226.297 1.748 0 50 BDAA Cc1cccc(Cl)c1OC[C@H](O)CO 398789 MEVXADNQQUNQKB-MRVPVSSYSA-N 216.664 1.380 0 50 BDAA O[C@]1(C(F)(F)F)ON=C2CCCC[C@@H]21 4290208 JQNKEFXTOKUFER-FSPLSTOPSA-N 209.167 1.814 0 50 BDAA COCCNC(=O)Nc1ccc2nccnc2c1 4974116 WEIWBJMWYRVMOU-UHFFFAOYSA-N 246.270 1.398 0 50 BDAA Cn1cncc1CNCCN1CCCCCC1 112340121 RKCVSVAMADISQK-UHFFFAOYSA-N 236.363 1.386 0 50 BDAA CCOC(=O)[C@H](C)c1n[nH]c(=O)c2ccccc12 8584525 AFYCPQBUUSDCLM-MRVPVSSYSA-N 246.266 1.590 0 50 BDAA COc1ccc(Nc2ncnc(N)n2)c(OC)c1 8703316 BVSGFYNTNYYGKC-UHFFFAOYSA-N 247.258 1.215 0 50 BDAA Clc1cnn(CCCNc2cnccn2)c1 309479987 ZDOCNNLDKTURRJ-UHFFFAOYSA-N 237.694 1.829 0 50 BDAA O=C(NCCc1cscn1)C1CC=CC1 172605796 MUHBGCHTCOSWGO-UHFFFAOYSA-N 222.313 1.768 0 50 BDAA C[C@H](c1nc(-c2cccnc2)n[nH]1)n1cncn1 65386456 RZSCBBZSIWDJTC-MRVPVSSYSA-N 241.258 1.068 0 50 BDAA COC(=O)c1ccc(N2CCNC2=O)cc1 8729848 JJEJWKYMXZCGPN-UHFFFAOYSA-N 220.228 1.003 0 50 BDAA in-vitro O=C(O)[C@@H]1C=CCN1C(=O)c1ccccc1 143496252 YMFHQDGEBVWCRJ-JTQLQIEISA-N 217.224 1.152 0 50 BDAA CC[C@@H]1CNS(=O)(=O)c2ccccc21 306701833 LNHDHIMOEVCLHM-MRVPVSSYSA-N 211.286 1.472 0 50 BDAA COC[C@@H]1CCN1C(=O)c1ccncc1F 335744987 KHPGBDUGZOQDPE-QMMMGPOBSA-N 224.235 1.082 0 50 BDAA COc1cnn(-c2ccccc2)c(=O)c1OC 247288 NEFZKJCNHBXWLP-UHFFFAOYSA-N 232.239 1.250 0 50 BDAA Nc1nc2n(c1C(=O)c1ccccc1)CCC2 210972 VVEDXIBGXSGGQF-UHFFFAOYSA-N 227.267 1.643 0 50 BDAA CCOC(=O)c1snnc1C(C)C 2388278 WKKQOGJHTXSUIQ-UHFFFAOYSA-N 200.263 1.838 0 50 BDAA in-vitro O=C1NC2(CCNCC2)c2ccccc21 34580676 JKJBINGBZKSOFX-UHFFFAOYSA-N 202.257 1.009 0 50 BDAA OC1CCN(c2cnc(Cl)cn2)CC1 217617222 ZGXNOSPJUWEPBP-UHFFFAOYSA-N 213.668 1.091 0 50 BDAA CO[C@@H]1c2ccccc2C2(CCNCC2)[C@H]1O 72144481 HRUUPODBLBTKNH-OLZOCXBDSA-N 233.311 1.370 0 50 BDAA COC(=O)C[C@@H]1CCN(C(=O)OC(C)(C)C)C1 44682220 LEOQXSJKDMPQCT-VIFPVBQESA-N 243.303 1.807 0 50 BDAA NC[C@H]1CCN(C(=O)/C=C/c2cncc(F)c2)C1 178553054 PUVLIIJWVBZIIN-FMBMQGQPSA-N 249.289 1.041 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@@]2(C)CN[C@H]2C1 95743110 PXSDUVHLZMOBDQ-CABZTGNLSA-N 226.320 1.605 0 50 BDAA O=C(NCc1n[nH]c(Cl)n1)c1ccccc1 96032091 IYAJHWKVWNEJAU-UHFFFAOYSA-N 236.662 1.388 0 50 BDAA CCN1CCC[C@H]1CNCc1ccccn1 95223305 KEWZRWGYHXXRLK-ZDUSSCGKSA-N 219.332 1.656 0 50 BDAA Cc1nnc(N2CC(N3CCCCC3)C2)o1 95353193 UZEOIUATTPRYAH-UHFFFAOYSA-N 222.292 1.053 0 50 BDAA O=C1NCCCC[C@@H]1N[C@H]1C[C@H]2CC[C@H]1C2 250831473 JGTGYIRLAVRRBR-BJDJZHNGSA-N 222.332 1.433 0 50 BDAA CCOC(=O)[C@@](N)(C1CCC1)C(F)(F)F 261313072 YWAYOSHSFQETOD-QMMMGPOBSA-N 225.210 1.609 0 50 BDAA Cc1noc(C)c1CNCc1cn(C)cn1 381355846 CHEIVTNFXXCZMD-UHFFFAOYSA-N 220.276 1.315 0 50 BDAA Cc1cc2c[nH]nc2cc1[C@H]1CCNC[C@H]1N 757212163 MEGAAEBYUSQOSI-ZYHUDNBSSA-N 230.315 1.276 0 50 BDAA Cc1cc(NC(=O)NCc2cc(C)[nH]n2)on1 1875258280 ZBLSKTYCVMJPOX-UHFFFAOYSA-N 235.247 1.336 0 50 BDAA CC[C@H](N)[C@@]1(O)CCN(C(=O)OC(C)(C)C)C1 958528431 OSVAGXQNSGDYID-JOYOIKCWSA-N 244.335 1.096 0 50 BDAA C[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1C(=O)O 39941247 IFPZGYNNPYYDGA-RKDXNWHRSA-N 243.303 1.964 0 50 BDAA in-vitro CO[C@@H]1C[C@@H]2CC[C@H](C1)N2Cc1cccnc1N 670466790 GDRLGBGXTWXJFH-ITGUQSILSA-N 247.342 1.806 0 50 BDAA C[C@@H]1CN(c2nccn3cnnc23)CC(C)(C)O1 408189792 QBJULZNJTNNXKE-SECBINFHSA-N 247.302 1.128 0 50 BDAA Cc1[nH]c(=N)[nH]c1C(=O)N[C@H](C)c1cccnc1 1857687098 KREGUUCFRSIRBF-SSDOTTSWSA-N 245.286 1.017 0 50 BDAA CC[C@]12C[C@@H]1CN(C(=O)c1cnc(C)nc1O)C2 1800409389 FXCXLKMXKAAAMC-NOZJJQNGSA-N 247.298 1.363 0 50 BDAA OCC1(n2ccnc2-c2ncc[nH]2)CC=CC1 1875247033 WLHQFGDPJIYUIY-UHFFFAOYSA-N 230.271 1.311 0 50 BDAA NNc1c(O)c(C(=O)O)cc2ccccc12 317946 JWZBLYCUKDQOJD-UHFFFAOYSA-N 218.212 1.529 0 50 BDAA in-vitro NNc1cc(Br)ccc1F 2243285 ZZNMEIHSSSLZBX-UHFFFAOYSA-N 205.030 1.874 0 50 BDAA in-vitro O=C(O)CCc1ccc2c(n1)NCCC2 2527507 RFHWDIVYIDWUDL-UHFFFAOYSA-N 206.245 1.457 0 50 BDAA in-vitro COc1ccc(Cl)cc1N1CCNCC1 2568291 FCZBQMUDGBEIHG-UHFFFAOYSA-N 226.707 1.758 0 50 BDAA in-vitro O[C@@H](c1ccc(F)cc1)C1CCNCC1 4343366 GEOSFHFASCZYCA-LBPRGKRZSA-N 209.264 1.859 0 50 BDAA in-vitro O=C(O)C[C@H](C(=O)O)c1ccc(Cl)cc1 4653553 AGFXJIDIVHRKCA-QMMMGPOBSA-N 228.631 1.983 0 50 BDAA in-vitro CCNC(=O)[C@@H](C)Oc1ccc(C)cc1 13005162 HSFPDMCFCQKSBK-SNVBAGLBSA-N 207.273 1.898 0 50 BDAA Cc1cnn(Cc2ccc(F)cc2)c1N 19090114 BYYKVAPUNIFEHX-UHFFFAOYSA-N 205.236 1.961 0 50 BDAA in-vitro CCCCc1nnc2n1CC[C@@H](C(=O)OC)C2 1616040562 QQMZBJKVLOHPEY-SECBINFHSA-N 237.303 1.356 0 50 BDAA COCCn1cncc1CN1C[C@@H]2C[C@]2(C)C1 1772808487 RPSBGCPJUPUYFA-WCQYABFASA-N 235.331 1.371 0 50 BDAA O=C(NCC(F)(F)C(F)F)c1cccnc1 209049 RPCBLPLBPUMYKF-UHFFFAOYSA-N 236.168 1.712 0 50 BDAA O=C(O)C1CCN(C(=O)C2CCCC2)CC1 13167037 GTMFMPSHKKRARN-UHFFFAOYSA-N 225.288 1.500 0 50 BDAA C[C@]1(NC(=O)c2ccc(C(=O)O)cc2)CCOC1 164865491 YMADMHKAPGYWJT-ZDUSSCGKSA-N 249.266 1.294 0 50 BDAA CC(=O)NC[C@@H]1CCC[C@H](C(F)(F)F)O1 921585432 DTUNJXUCBDAHKW-JGVFFNPUSA-N 225.210 1.623 0 50 BDAA Cc1cc(C(=O)N2C[C@@H]3[C@H]4C=C[C@@H](O4)[C@H]3C2)on1 1120655291 RBFGPFCKHVCFBV-UKKRHICBSA-N 246.266 1.008 0 50 BDAA CC(C)Oc1ccc(C=O)c(N(C)C)n1 1857784538 JYOYHVNTHKVBSV-UHFFFAOYSA-N 208.261 1.747 0 50 BDAA COCCNC(=O)c1c(C)cc(C)cc1C 1777559 CXIXIADSCSCJEH-UHFFFAOYSA-N 221.300 1.988 0 50 BDAA CCCCCC[C@H](CC(=O)O)NC(C)=O 2839281 VMIOCPMZZAXBSE-SNVBAGLBSA-N 215.293 1.936 0 50 BDAA C[C@@H]1C[C@H]1C(=O)N[C@H]1CCOCCC1(F)F 2325781794 NHWHTZJFHDVOSX-HLTSFMKQSA-N 233.258 1.573 0 50 BDAA CC(C)(C)OC(=O)N[C@]1(C)CC[C@@H](O)C1 215787779 TZTWGKRXKFXYGQ-LDYMZIIASA-N 215.293 1.815 0 50 BDAA CC(C)NCCN[C@@H]1CCC[C@@]1(C)CO 253393541 HESKUXBLJCRNJM-NEPJUHHUSA-N 214.353 1.125 0 50 BDAA C[C@@H]1[C@@H](O)CCCN1C(=O)CC(C)(F)F 335472541 HXGVXBQUGWSFAC-SFYZADRCSA-N 221.247 1.404 0 50 BDAA CC(C)c1cc(=NC[C@H](C)C[C@H](C)O)[nH]cn1 397754970 RKVCRUMYSSORRN-MNOVXSKESA-N 237.347 1.841 0 50 BDAA Cc1noc(CN(C)C(=O)C2C3CCC2CC3)n1 2325791565 QHDZMWLQFUUCLW-UHFFFAOYSA-N 249.314 1.773 0 50 BDAA COc1ccc(S(=O)(=O)NC(C)C)cc1 29549 MVFUMLZMJFMYHE-UHFFFAOYSA-N 229.301 1.382 0 50 BDAA Cc1ccc(Cl)cc1NC(=O)C(N)=O 2864622 PBKBYQKGUWFUJU-UHFFFAOYSA-N 212.636 1.072 0 50 BDAA Brc1ccc(C2=NCCN2)cc1 3165146 UMIZQBIGMUWVTO-UHFFFAOYSA-N 225.089 1.799 0 50 BDAA c1cn(C[C@H]2CCCCO2)c(-c2cnc[nH]2)n1 1875247788 OJIWFXJJINOSEP-SNVBAGLBSA-N 232.287 1.842 0 50 BDAA OC[C@H]1CCCCN1CCNC1CCCC1 65396103 WZKKVDSCNWIRCX-CYBMUJFWSA-N 226.364 1.365 0 50 BDAA CSCCC(=O)NCC1CCN(C)CC1 67833495 SHKJKNVLNACYAQ-UHFFFAOYSA-N 230.377 1.198 0 50 BDAA Cn1ccnc1C[C@H](O)c1ccccc1 8709921 YCEPULVSXKKANF-NSHDSACASA-N 202.257 1.696 0 50 BDAA CCOC(=O)c1ccnc(C(F)(F)F)c1O 309154922 COLGMGRDEJMBRO-UHFFFAOYSA-N 235.161 1.983 0 50 BDAA O=C(O)[C@H](Cc1ccccc1)Nc1ncccn1 31775774 IVJZYRZYVLZTQK-NSHDSACASA-N 243.266 1.584 0 50 BDAA biogenic CCOC(=O)COc1ccc2c(c1)OCC2=O 35663516 DFUNSGWGJQCDMP-UHFFFAOYSA-N 236.223 1.204 0 50 BDAA COc1c(F)ccc(F)c1C(=O)N(C)C 153556198 YSGAPULLZKUHCV-UHFFFAOYSA-N 215.199 1.675 0 50 BDAA O=C(O)c1cc(=O)n2nc3cccc(F)c3c2[nH]1 216630597 XTOZGWNVDGOATG-UHFFFAOYSA-N 247.185 1.013 0 50 BDAA OC[C@H]1CCCN(Cc2ccccn2)C1 40434836 IISDRBUMWAGCNB-NSHDSACASA-N 206.289 1.286 0 50 BDAA OC[C@H]1CCCN([C@H]2C[C@H]3CC[C@H]2C3)C1 299872831 PRZFEQNOVKDABP-CYDGBPFRSA-N 209.333 1.879 0 50 BDAA CCCCS(=O)(=O)c1ccccc1C(=O)O 19510734 RHHIBSFKGKUZBX-UHFFFAOYSA-N 242.296 1.959 0 50 BDAA C=CC(=O)N[C@@H]1CCC[C@]23OCC[C@@H]2C[C@H]13 1775996970 OROHDPXEUNKNGI-UZWSLXQKSA-N 221.300 1.636 0 50 BDAA Cc1cnc(NC(=O)[C@H]2CCCO[C@H]2C)[nH]1 276828042 PDTMONXCUJEUOE-IUCAKERBSA-N 223.276 1.472 0 50 BDAA O=C(O)C[C@H](C(=O)O)c1cccc(Cl)c1 41250208 OUPCJGJSIKKQND-QMMMGPOBSA-N 228.631 1.983 0 50 BDAA in-vitro CCc1nc(=N[C@H](C)c2cnccn2)s[nH]1 585086753 CCLTWAJHLWKCKW-SSDOTTSWSA-N 235.316 1.486 0 50 BDAA CCOC(=O)c1ccc2c(N)cccc2n1 95802884 QQBFJPGBXDDRAO-UHFFFAOYSA-N 216.240 1.994 0 50 BDAA in-vitro C[C@H](NC(=O)[C@]1(C)CCCO1)c1ccon1 408095105 LCAPBGLFGYCGJI-KWQFWETISA-N 224.260 1.421 0 50 BDAA O=c1ccc(F)cn1Cc1nnc(C2CCC2)o1 225560042 MYAMGFVRWFEZQX-UHFFFAOYSA-N 249.245 1.686 0 50 BDAA COCc1nsc(NCc2ncc(C)o2)n1 192734326 QYYBBCIYHZQFLB-UHFFFAOYSA-N 240.288 1.593 0 50 BDAA O=C(O)[C@@H]1CC(=O)N(CCc2ccccc2)C1 266775 WXPXDXDHJYRETJ-LLVKDONJSA-N 233.267 1.162 0 50 BDAA in-vitro COc1cc(I)ccc1N 13514693 AEPCMLLYVXZOLQ-UHFFFAOYSA-N 249.051 1.882 0 50 BDAA in-vitro CCC(=O)Nc1ccccc1N1CCOCC1 5501001 TZUBSDXUQBKXTP-UHFFFAOYSA-N 234.299 1.872 0 50 BDAA C[C@H](O)[C@@H]1CCN(c2ccc(C(=O)O)cc2)C1 162007633 XWUAYTSKHCREKO-GXSJLCMTSA-N 235.283 1.592 0 50 BDAA O=S(=O)(NC1CC1)c1ccc(Cl)cc1 382032 BAOROYZLWUOHLF-UHFFFAOYSA-N 231.704 1.781 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1[C@H]2CC[C@H](O)[C@H]1CC2 238790021 SOFQURHPMOOMIL-BBBLOLIVSA-N 227.304 1.909 0 50 BDAA in-vitro O=C(O)c1ccc(Cn2ccnc2)cc1 12370278 PBTHRDAMTTXZFL-UHFFFAOYSA-N 202.213 1.630 0 50 BDAA in-vitro CNC(=O)[C@@H](C)N(C)Cc1ccc(C(C)=O)cc1 65396273 FURUQYQITIJGCO-SNVBAGLBSA-N 248.326 1.456 0 50 BDAA CC1CCN(C(=O)[C@@H](N)CC(F)F)CC1 308824139 HLHVVCXRWMKUHK-QMMMGPOBSA-N 220.263 1.227 0 50 BDAA C[C@@H]1CCCCN1C(=O)[C@H](N)CC(F)F 308844864 OWELMBPGDZNTPM-HTQZYQBOSA-N 220.263 1.370 0 50 BDAA FCCN[C@@H]1CCc2ccccc2OC1 308939749 PRKNGXGZPVMEFF-LLVKDONJSA-N 209.264 1.939 0 50 BDAA CCCCCc1nc(O)c2c(n1)CNCC2 77341345 ZFTMBWBOHYKIQI-UHFFFAOYSA-N 221.304 1.561 0 50 BDAA Cc1nnc(NC2C[C@@H]3C[C@H]3C2)nc1C 333799391 XWDPMDXPOOJWTP-IUCAKERBSA-N 204.277 1.699 0 50 BDAA OC1([C@H]2CCCCN2C[C@@H]2CCCCO2)CC1 335157477 NULDEVOHDJCRAV-QWHCGFSZSA-N 239.359 1.935 0 50 BDAA CC1=CC(C)(C)[C@@H](C(=O)O)[C@H](C(=O)O)C1 54322 FXRAOARZHSCPPN-HTQZYQBOSA-N 212.245 1.764 0 50 BDAA C[C@@H]1CS(=O)(=O)c2ccccc2C1=O 384018 RYBZBWQHLZSAGB-SSDOTTSWSA-N 210.254 1.293 0 50 BDAA CN(C)C(=O)Oc1ccc(-c2nnco2)cc1 618490 LWUZCVSCQFFRIN-UHFFFAOYSA-N 233.227 1.797 0 50 BDAA OCC/C=C/CCO[C@@H]1CCCCO1 1710042 GDWHTYMAERZJCX-GXFZAYBSSA-N 200.278 1.858 0 50 BDAA CCOC(=O)C(=O)Nc1ccc(OCC)cc1 2850263 OBCOUMMVQFTMLX-UHFFFAOYSA-N 237.255 1.587 0 50 BDAA OC[C@@H]1O[C@H](Nc2ccc(Cl)cc2)C[C@@H]1O 4587524 NOWPQOSODBBZNW-DCAQKATOSA-N 243.690 1.220 0 50 BDAA Cc1nn(Cc2ccccc2)cc1C(=O)O 4998494 NBBUHXANSADUKL-UHFFFAOYSA-N 216.240 1.938 0 50 BDAA Oc1nc2ccc3nsnc3c2nc1O 100494487 LBHJHPKAXIICGU-UHFFFAOYSA-N 220.213 1.046 0 50 BDAA CCCN1C(=O)[C@@H](NC(C)=O)c2cccc(C)c21 100291711 CAENRFGKBBAPGF-LBPRGKRZSA-N 246.310 1.929 0 50 BDAA CCOc1cc(-c2nnn(C)n2)ccc1OC 10337762 VBSGJCKMRUSCBK-UHFFFAOYSA-N 234.259 1.284 0 50 BDAA NC(=O)Cn1ccc(-c2ccccc2)n1 111181219 GXSNDPGJEZZSAK-UHFFFAOYSA-N 201.229 1.035 0 50 BDAA CNCCCOc1ccc(C(=O)O)cc1 219349691 PYHKCZGTFQYWIW-UHFFFAOYSA-N 209.245 1.373 0 50 BDAA CC(C)COc1cccc(N2CCN(C)CC2)n1 28225745 KFLQUSLBERJMQX-UHFFFAOYSA-N 249.358 1.868 0 50 BDAA CCn1ncnc1[C@@H](C)Nc1cc(OC)ncn1 65410789 AQWVCPASEUSNCG-MRVPVSSYSA-N 248.290 1.270 0 50 BDAA O=C(O)c1cccc(OC(F)(F)F)c1O 22011140 SDFAGXLFYRIEBD-UHFFFAOYSA-N 222.118 1.989 0 50 BDAA O=C(c1cn[nH]c1)N1CC[C@@]2(O)CCCC[C@H]2C1 127744110 BVMXMPWPHOGRNF-AAEUAGOBSA-N 249.314 1.177 0 50 BDAA FC(F)(F)c1cnc2c(c1)CNCC2 34583457 YVKYZZSGAOUFGK-UHFFFAOYSA-N 202.179 1.746 0 50 BDAA CCOC(=O)[C@H]1CC(c2ccccc2)=NNC1=O 1387382 UHDWMBABBXSTIR-JTQLQIEISA-N 246.266 1.090 0 50 BDAA CC1(C)NC(=S)N(c2ccccc2F)N1 1428642 FLVITKYFJOEANP-UHFFFAOYSA-N 225.292 1.761 0 50 BDAA Cn1nccc1C(=O)Nc1cc(F)ccc1F 1430092 YKXRKWTXRUCSLT-UHFFFAOYSA-N 237.209 1.951 0 50 BDAA CCCCS(=O)(=O)c1ccccc1N 32012847 JPZWHGFZYGEABQ-UHFFFAOYSA-N 213.302 1.843 0 50 BDAA CC(C)NC(=O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)O 79387326 XWRKIOGRAKZBPG-UTINFBMNSA-N 225.288 1.258 0 50 BDAA C[C@]1(C(=O)N2CCCc3n[nH]cc32)C[C@@H]1F 335508728 AKTXQZYTHJGAJL-ONGXEEELSA-N 223.251 1.437 0 50 BDAA CC(=O)c1cn(CCN)c2ccccc12 72220572 HBKKGMWOGUTFDF-UHFFFAOYSA-N 202.257 1.803 0 50 BDAA COC(=O)c1ccc(Cl)cc1C(=O)OC 32233936 XPBFMFXGZOLOKX-UHFFFAOYSA-N 228.631 1.913 0 50 BDAA C[C@@H]1[C@@H](CO)CCN1C(=O)OC(C)(C)C 211378045 OUWUIWFTTCJNIM-RKDXNWHRSA-N 215.293 1.624 0 50 BDAA COC(=O)c1c[nH]c2cc(OC)ccc2c1=O 96379199 CRZHMQDANCVLGS-UHFFFAOYSA-N 233.223 1.323 0 50 BDAA CNc1ncc(Br)c(C)c1N 95494842 OMFBORKZTOCRCM-UHFFFAOYSA-N 216.082 1.776 0 50 BDAA CC[C@@H]1COCCN1C(=O)C1[C@@H]2CCC[C@@H]12 246444813 LABODVLLALSGPX-GMTAPVOTSA-N 223.316 1.670 0 50 BDAA CN[C@@H]1CNC(=O)c2cc(-c3cccs3)nn21 263619026 WNTHZGVJPLOOGS-JTQLQIEISA-N 248.311 1.073 0 50 BDAA O=C(N[C@H]1C[C@H]1[C@H]1C[C@H]1C(=O)O)[C@@H]1CC=CCC1 1875311264 RWFNJUOXAPGVMA-ZIQFBCGOSA-N 249.310 1.568 0 50 BDAA C=CC(=O)NCC(=O)N1CCC2=C(CCCC2)C1 1875381567 ZPUZPGFRPIQTFM-UHFFFAOYSA-N 248.326 1.392 0 50 BDAA CC1(C)CC(O)(C(=O)NOC2CCCCC2)C1 1875293195 GJOGANCEIIRUNR-UHFFFAOYSA-N 241.331 1.918 0 50 BDAA Nc1cc(Br)c(CC(=O)O)cc1N 1772715577 KDAZUWXZMUGTMF-UHFFFAOYSA-N 245.076 1.241 0 50 BDAA C=CC(=O)N1CC[C@H](O)C12CCCCC2 1776004407 KHRROZAVLVJKLL-JTQLQIEISA-N 209.289 1.469 0 50 BDAA Nc1ncc(Br)c2ccncc12 85221776 GIFGLLRPNLFCGT-UHFFFAOYSA-N 224.061 1.975 0 50 BDAA in-vitro N=C1NC(=O)O[C@]12CCCc1ccccc12 170620277 REFIFZTZIBUIDV-LBPRGKRZSA-N 216.240 1.935 0 50 BDAA in-vitro C/C=C/C=C/C(=O)Nc1nc2ccc(F)cn2n1 170648230 WCEZXHBFKZHTHP-MQQKCMAXSA-N 246.245 1.939 0 50 BDAA OCCCSc1nc(O)cc(C2CC2)n1 170614904 KMHCBOOINNNHAY-UHFFFAOYSA-N 226.301 1.534 0 50 BDAA CC1(C)CN(c2ncccc2F)C[C@H]1O 279562157 UEGVWHVSUHDHHI-SECBINFHSA-N 210.252 1.428 0 50 BDAA Cc1cc(N2CC[C@@H](C)[C@H]2C)n2ncnc2n1 301481490 DWZSEEURDLFULH-PSASIEDQSA-N 231.303 1.667 0 50 BDAA Cn1cnc(N2CCc3ccccc3C2)cc1=O 408524696 XWCZHJSHRMFFLK-UHFFFAOYSA-N 241.294 1.343 0 50 BDAA Cc1nc(Cl)cc(N2CCC[C@@H]2[C@@H](C)O)n1 409424756 CYBWOYWFVGJALV-VXNVDRBHSA-N 241.722 1.788 0 50 BDAA CC1(C)[C@H]2CC[C@@]1(C)[C@@H](NC(=O)CCN)C2 223961935 KNEUKERFYRGWLU-KWBADKCTSA-N 224.348 1.666 0 50 BDAA Cc1cc(CC(=O)N[C@@H]2CCO[C@H](C)C2)no1 408078085 AOYFQNCJRSFINQ-PSASIEDQSA-N 238.287 1.209 0 50 BDAA OC[C@@]1(Cc2ccccc2)C[C@H]2CC[C@@H]1N2 1800412292 XHRVEAFIMFPQFY-HZSPNIEDSA-N 217.312 1.732 0 50 BDAA O=C(O)[C@H]1CC(c2ccccc2Cl)=NO1 4504975 XBABASIBBODKAE-SECBINFHSA-N 225.631 1.918 0 50 BDAA in-vitro CCn1nc(C)c(CNCCOC)c1C 19089146 ZNINVYRZRSLENF-UHFFFAOYSA-N 211.309 1.256 0 50 BDAA in-vitro O=C(O)C1CN(C(=O)OCc2ccccc2)C1 26894652 PVJPBKZGIUAESY-UHFFFAOYSA-N 235.239 1.340 0 50 BDAA in-vitro Cc1ccc(C)c(CNc2nnc(CCN)o2)c1 1772709069 HNEQLBSGUUJJSR-UHFFFAOYSA-N 246.314 1.800 0 50 BDAA CC(C)OC[C@]1(c2ccccc2)NC(=O)NC1=O 5963074 BTLFNHWTEHPEFQ-CYBMUJFWSA-N 248.282 1.146 0 50 BDAA O=C(Cc1ccccc1)Nc1ccon1 13746932 SGBROXCJKREELC-UHFFFAOYSA-N 202.213 1.856 0 50 BDAA CCOC(=O)c1nc(N)sc1C(=O)OCC 16968843 WYTAFFGWAKJBTC-UHFFFAOYSA-N 244.272 1.079 0 50 BDAA CNCc1nccn1Cc1ccccc1 19090166 SXQBMBVSEYZPFP-UHFFFAOYSA-N 201.273 1.651 0 50 BDAA N[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1 11920015 ZVAQQYUVQZKQDJ-QMMMGPOBSA-N 210.664 1.404 0 50 BDAA in-vitro Cc1cccc(N2C[C@@H](C(=O)O)CC2=O)c1C 35034 OPPJYODZNFUYTP-JTQLQIEISA-N 233.267 1.741 0 50 BDAA in-vitro COc1ccc(-c2cnc(N)nc2)cc1 2563811 PKSSRSRVRREPTQ-UHFFFAOYSA-N 201.229 1.734 0 50 BDAA in-vitro CO[C@]1(C)C[C@H](NC(=O)[C@H]2CCCN2)C1(C)C 261835631 ZCYGXJQQPATVKV-GBIKHYSHSA-N 240.347 1.058 0 50 BDAA CCCSC[C@](C)(C(=O)O)n1ccnc1 1776000022 UPLBCBKMIBTJSD-SNVBAGLBSA-N 228.317 1.826 0 50 BDAA CCOC(=O)CN1CCOC[C@@]1(C)CC 340888396 PPMPUKYLJCUWBW-LLVKDONJSA-N 215.293 1.050 0 50 BDAA Cc1nccnc1N[C@H]1CC[C@@H](CO)C1 296331154 PFEDDFXBQNCSLM-ZJUUUORDSA-N 207.277 1.358 0 50 BDAA COC(=O)[C@H]1CCc2n[nH]cc2N1CC1CC1 2325801857 YOUQRAOVNVWNKK-SNVBAGLBSA-N 235.287 1.114 0 50 BDAA CC(C)n1nnc2cc(C(=O)O)ccc21 161662 RUTVRAJKELSHCC-UHFFFAOYSA-N 205.217 1.710 0 50 BDAA in-vitro Cc1cccc(Cl)c1OC[C@@H](O)CO 398790 MEVXADNQQUNQKB-QMMMGPOBSA-N 216.664 1.380 0 50 BDAA COc1ccc(CCNC(=O)C(F)(F)F)cc1 457981 WRLCLLXPCZJIIH-UHFFFAOYSA-N 247.216 1.916 0 50 BDAA CCc1c(C)sc(NC(C)=O)c1C(N)=O 460511 UCGSRWNELQGUKA-UHFFFAOYSA-N 226.301 1.676 0 50 BDAA COC(=O)c1ccc(Cn2c(C)cc(C)[n+]2C)o1 509803 QMLCZZGLTMCTOV-UHFFFAOYSA-N 249.290 1.357 0 50 BDAA C[C@H](CCCC(C)(C)O)NC1CCN(C)CC1 757643 UNSBWRMGOSOQKW-GFCCVEGCSA-N 242.407 2.000 0 50 BDAA C[C@H]1CC(=O)c2cnc(N3CCOCC3)nc2C1 1431641 ZKABXXZMAQOZCR-SECBINFHSA-N 247.298 1.078 0 50 BDAA CCOC(=O)C(=O)NCc1ccc(Cl)cc1 1686817 AIGHLUGGIZLWGU-UHFFFAOYSA-N 241.674 1.519 0 50 BDAA CCCC(=O)Nc1ccc2c(c1)C(=O)NC2=O 4263896 HYNFGUHAYZBBCE-UHFFFAOYSA-N 232.239 1.309 0 50 BDAA NC[C@@H]1CCN(Cc2ccccc2F)C1 54956853 LPGFHFDNRSIKNH-JTQLQIEISA-N 208.280 1.606 0 50 BDAA CCN1CCN(Cc2ccc(C)o2)CC1 23281399 WFDHWNWSZCTYRC-UHFFFAOYSA-N 208.305 1.726 0 50 BDAA COC(=O)Cn1c(=N)sc2ccccc21 100394774 GKFYSTSIEDLYIB-UHFFFAOYSA-N 222.269 1.355 0 50 BDAA CC1(C)[C@H]2C(=O)N(c3ccc(O)cc3)C(=O)[C@@H]21 100162592 WKOAIGCEIKPCKN-NXEZZACHSA-N 231.251 1.538 0 50 BDAA CS(=O)(=O)N1CCc2ccc(F)cc2C1 115701548 ISRRCRUOGVHBQB-UHFFFAOYSA-N 229.276 1.143 0 50 BDAA CNC(=O)c1nc(C(F)(F)F)n2ccccc12 1290583750 IUAYHIWBVDVDJS-UHFFFAOYSA-N 243.188 1.713 0 50 BDAA Cc1ccnc(-c2cccc3c2O[C@H](CN)C3)n1 67947775 UAHUYPCJJOBOMQ-NSHDSACASA-N 241.294 1.714 0 50 BDAA CCC(=O)N1C[C@@H](NC(C)=O)Cc2ccccc21 366689733 MQHGRHQKPYSZPV-LBPRGKRZSA-N 246.310 1.490 0 50 BDAA c1cc(-c2ccc(N3CCNCC3)cc2)n[nH]1 32581960 FLXQMWXZPNHPAA-UHFFFAOYSA-N 228.299 1.486 0 50 BDAA O=C([C@H]1CC12CC2)N1CC[C@@H](O)C12CCCC2 335031380 TWYGVNVCXPMPNV-GHMZBOCLSA-N 235.327 1.693 0 50 BDAA CCc1ccc(Cn2ccn(C)c2=O)cc1 129973008 ROOKYCWLPNYFEO-UHFFFAOYSA-N 216.284 1.798 0 50 BDAA Cc1cc(N[C@H](CO)c2ccccc2)nc(N)n1 82060646 GZAMEPUVCBXLEO-LLVKDONJSA-N 244.298 1.513 0 50 BDAA O=c1ccc(-c2nc(C3CC3)no2)c[nH]1 45894056 HOTJNZOTFHKUHD-UHFFFAOYSA-N 203.201 1.302 0 50 BDAA c1n[nH]cc1CCCc1nc([C@@H]2CCOC2)no1 96148963 OBLWIYBQSXBESN-SNVBAGLBSA-N 248.286 1.472 0 50 BDAA C[C@@H]1CN(C(=O)c2n[nH]c3c2CCC3)[C@@H]1C 294373535 XOYFXXLAUYCPCL-HTQZYQBOSA-N 219.288 1.379 0 50 BDAA COC(=O)c1cc(F)cc2c1CC[C@@H]2N 238384532 BUDLOWSOWKSKRK-JTQLQIEISA-N 209.220 1.558 0 50 BDAA C[C@@H]1C[C@@H]1C(=O)N[C@@H]1[C@H]2CCO[C@H]2C1(C)C 247335961 YELPXXRNEXRRFJ-KAMPLNKDSA-N 223.316 1.572 0 50 BDAA C[C@@H]1CC(=O)[C@@H]2CCCC[C@H]2S1(=O)=O 245226177 JTTNICREZFUTGU-KHQFGBGNSA-N 216.302 1.321 0 50 BDAA O=C(O)CCCNC(=O)C1[C@@H]2CCC[C@@H]12 164433909 IYWZIRNWNVCCTK-HTQZYQBOSA-N 211.261 1.014 0 50 BDAA CC[C@@H](NC(=O)C1(C)COC1)c1cc(C)ccn1 534578280 VQJVWLGKCVTCPW-LLVKDONJSA-N 248.326 1.994 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2C[C@H](C(=O)O)[C@H]1C2 498050948 WQJNGLXEWNXGLB-XHNCKOQMSA-N 241.287 1.717 0 50 BDAA Cc1cc(O)cc(=O)n1CCc1ccc(O)cc1 828911269 XBISUDATSSXXEY-UHFFFAOYSA-N 245.278 1.811 0 50 BDAA biogenic Nc1nc2cc(Cl)cc(Cl)n2n1 66054834 LBSAWUJERBIKBF-UHFFFAOYSA-N 203.032 1.618 0 50 BDAA in-vitro COc1cccc(OCc2nc(C(=O)O)co2)c1 67642350 DGSTYBNQLKBRNI-UHFFFAOYSA-N 249.222 1.960 0 50 BDAA C=CC(=O)N(C)[C@@H]1C[C@@H](OC)C12CCC2 952884522 IATMFWDPNUQAGA-NXEZZACHSA-N 209.289 1.588 0 50 BDAA N=c1nc(-c2ccccn2)[nH]n1-c1ccccc1 1772717340 UOFCDUXOHSEFQZ-UHFFFAOYSA-N 237.266 1.742 0 50 BDAA Cc1nc(N2CCC(=O)[C@@H](C)C2)c2c[nH]nc2n1 1775985758 DTZJSENPBKMLJF-ZETCQYMHSA-N 245.286 1.077 0 50 BDAA CC(C)(C)OC(=O)N1CCO[C@H](CCO)C1 38530151 VUDVZUAUPOAVLM-SECBINFHSA-N 231.292 1.005 0 50 BDAA in-vitro O=C(c1ccc[nH]1)N1CCOCC12CCCC2 170057423 GYORMIBAMGYMQA-UHFFFAOYSA-N 234.299 1.800 0 50 BDAA NC(=O)N[C@H]1C[C@H](c2ccccc2F)C1 280590235 NSJYMYRCRLFRCM-ZKCHVHJHSA-N 208.236 1.740 0 50 BDAA COc1cc(F)cc(F)c1[C@@H]1CNCCO1 216577571 JAJQLQWNUHJIHF-JTQLQIEISA-N 229.226 1.634 0 50 BDAA CCc1nnc(SCCC2OCCO2)n1C 195565873 BDZAUMKCTNFQBN-UHFFFAOYSA-N 243.332 1.233 0 50 BDAA Cc1nccc(NC[C@@H](O)c2cccc(O)c2)n1 1529126371 HIKXQQVUEUSRMS-GFCCVEGCSA-N 245.282 1.636 0 50 BDAA CC(C)(C)OC(=O)N1CCS[C@H](C(=O)O)C1 2581099 VJGKMSGPYQNGGK-ZETCQYMHSA-N 247.316 1.424 0 50 BDAA in-vitro C=CC(=O)N(C[C@H](O)c1ccccc1)C1CC1 1875366327 APRNDNHHXCRAGP-ZDUSSCGKSA-N 231.295 1.897 0 50 BDAA CCCCNS(=O)(=O)c1ccc(O)cc1 19733480 XTPPGSDLOGIRMD-UHFFFAOYSA-N 229.301 1.471 0 50 BDAA in-vitro CN(C)C(=O)c1cncc(-c2cncc(O)c2)c1 1236582496 HIIWEKUREDUORF-UHFFFAOYSA-N 243.266 1.551 0 50 BDAA C[C@@H](NC(=O)[C@H]1CC1(C)C)c1ccon1 357939127 GCIMVOGEDLOEIT-HTQZYQBOSA-N 208.261 1.898 0 50 BDAA C[C@@H]1[C@@H](O)CC[C@@]1(C(=O)O)c1ccccc1 12652429 METRELNUPXWZHY-CDMKHQONSA-N 220.268 1.800 0 50 BDAA biogenic CCc1nc(-c2cccc3nn[nH]c23)n(CC)n1 1857707836 LWTGSJSWXXGEAP-UHFFFAOYSA-N 242.286 1.799 0 50 BDAA COc1ccccc1C1=NO[C@H](C(=O)O)C1 819001 DZQPCQZVKAAAJK-JTQLQIEISA-N 221.212 1.273 0 50 BDAA biogenic,in-vitro COC(=O)c1c(C)cncc1Br 259552422 DKDRZUXFRIUFCG-UHFFFAOYSA-N 230.061 1.939 0 50 BDAA in-vitro CCOC(=O)CCN[C@]1(C)CCO[C@@H]1C 233650534 RJELEWQGYOGXFH-MWLCHTKSSA-N 215.293 1.097 0 50 BDAA C[C@H]1CN(C)CC[C@H]1Nc1cnn(C)c1 253370710 VAWKNCFCSDGWHR-GXSJLCMTSA-N 208.309 1.172 0 50 BDAA O=C(CO)c1ccc(Br)cc1 167257 FGROGLJVXNYNQC-UHFFFAOYSA-N 215.046 1.624 0 50 BDAA in-vitro COC[C@H](C)NC(=O)Nc1ccccc1 388970 OEZXDVHORFGUPV-VIFPVBQESA-N 208.261 1.843 0 50 BDAA O=Cc1cccn1-c1cccc(C(=O)O)c1 468126 XBIODRDXFUJXFH-UHFFFAOYSA-N 215.208 1.988 0 50 BDAA Cc1cc(C)n(CC(=O)n2nc(C)cc2C)n1 497842 WGMHYIBILLAZIT-UHFFFAOYSA-N 232.287 1.654 0 50 BDAA O=C1C[C@@H](c2ccc(Cl)cc2)n2ncnc2N1 1288626 IIOUPVTUZAYDRW-VIFPVBQESA-N 248.673 1.863 0 50 BDAA COC[C@@H](C)NC(=O)CCc1ccccc1 2191068 CVEQKIDOFCRWNR-LLVKDONJSA-N 221.300 1.770 0 50 BDAA Cc1ccc(-c2noc(CCCC(N)=O)n2)cc1 2232971 SYQRYYZLBIKFAE-UHFFFAOYSA-N 245.282 1.853 0 50 BDAA Cc1ccc(OCCOCCN(C)C)cc1 2821836 PTEOVUCTUMDVGK-UHFFFAOYSA-N 223.316 1.952 0 50 BDAA Cc1cc(C(=O)NC[C@@H]2CCCO2)c(C)o1 6418897 SYVGKSPMEGRBAK-JTQLQIEISA-N 223.272 1.805 0 50 BDAA CN(C)c1nc2c(C(=O)O)cccc2o1 115011744 OSVJUVPAHAAHOV-UHFFFAOYSA-N 206.201 1.592 0 50 BDAA CCOC(=O)Cn1c(=O)n(CC)c2ccccc21 9879868 VDCYRIAEIGGENU-UHFFFAOYSA-N 248.282 1.386 0 50 BDAA NC(=O)c1c(F)cc(F)cc1Br 116923906 PCMVUFWNYCASAS-UHFFFAOYSA-N 236.015 1.826 0 50 BDAA Cc1cc(O)nc2sc3c(O)cc(=O)[nH]c3c12 65365513 SEXRYXRBSQUTCX-UHFFFAOYSA-N 248.263 1.857 0 50 BDAA CN(CCO)C(=O)c1ccc2ccn(C)c2c1 170045643 SHXLYIIJVOLODU-UHFFFAOYSA-N 232.283 1.243 0 50 BDAA Cc1ccsc1CN=c1nc(N(C)C)[nH][nH]1 331235144 DUIOEJUOWMHSTI-UHFFFAOYSA-N 237.332 1.275 0 50 BDAA Cn1cncc1CN1CC[C@@]2(O)CCCC[C@H]2C1 216128757 NLURYELDSMFVJG-JSGCOSHPSA-N 249.358 1.547 0 50 BDAA O=C(NC[C@@H]1CCSC1)[C@H]1CC1(F)F 336261412 AYUYAOGPWIAHFE-NKWVEPMBSA-N 221.272 1.511 0 50 BDAA CN(CC(F)F)C(=O)[C@H]1CCCCS1 336436763 SVJUOKRJCIHGGG-SSDOTTSWSA-N 223.288 1.996 0 50 BDAA CC(=O)O[C@@H]1CC[C@H]2[C@@H]1CC[C@H]2OC(C)=O 36405508 HYVIARUUVHVLHF-NNYUYHANSA-N 226.272 1.670 0 50 BDAA Cc1cc(Br)ncc1C=O 72222942 VIURTWJYOMPUAX-UHFFFAOYSA-N 200.035 1.965 0 50 BDAA C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](CO)O1 179051575 YJPPRECNUURDRC-RKDXNWHRSA-N 231.292 1.003 0 50 BDAA N[C@H]1CCN(Cc2cccc(F)c2F)C1=O 84942358 FLXOUOWGUXWXOY-VIFPVBQESA-N 226.226 1.024 0 50 BDAA O=C1N[C@]2(CCCSC2)N2CCCC[C@@H]12 227257269 PAOCMMGWHOVMQK-GXSJLCMTSA-N 226.345 1.194 0 50 BDAA CC1(C)[C@@H]2CC[C@]13CS(=O)(=O)[N@@]1O[C@]13C2 1857524162 GBBJBUGPGFNISJ-GRLWKWRFSA-N 229.301 1.100 0 50 BDAA c1cc(Cn2ccnc2[C@@H]2CCCNC2)ccn1 96032250 ZEXLGDDSLHGKHY-CYBMUJFWSA-N 242.326 1.793 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@@]2(CNC(=O)O2)C1 97758983 UXGQZIUZIIDYGW-LLVKDONJSA-N 242.275 1.106 0 50 BDAA CN(C[C@H]1Cc2ccccc2O1)c1ncncn1 230518732 IGHZZOINFMGSCS-LLVKDONJSA-N 242.282 1.312 0 50 BDAA Cc1ccc([C@@H](CN)N2CC[C@@H](C(=O)O)C2)cc1 248141639 FSKYQMYLIYKANW-CHWSQXEVSA-N 248.326 1.401 0 50 BDAA O=c1cnc(Br)cn1CC1CC1 255189793 SBVBTTZWSVPSKA-UHFFFAOYSA-N 229.077 1.416 0 50 BDAA C[C@@H]1CC(=O)[C@@]2(C)CCCC[C@H]2S1(=O)=O 584904247 AUELPNDBQPCNSV-FBIMIBRVSA-N 230.329 1.711 0 50 BDAA O=C1NC[C@H](COc2ccccc2Cl)O1 70244167 FKPQKHAGDASLEY-SSDOTTSWSA-N 227.647 1.827 0 50 BDAA CC(C)CC[C@H]1NC(=O)[C@H](C(C)(C)C)NC1=O 1875319931 YZTSLAQFTADVFY-NXEZZACHSA-N 240.347 1.452 0 50 BDAA Cc1nscc1CNc1ccc(CCO)nc1 1875281318 DRNIPIOVWPMFCS-UHFFFAOYSA-N 249.339 1.993 0 50 BDAA C=CC(=O)NCc1ccc2oc(O)nc2c1 1776003472 RJJXRFWFIXAMHS-UHFFFAOYSA-N 218.212 1.336 0 50 BDAA C[C@@H]1C[C@@H](NC(=O)OC(C)(C)C)CCN1 73657435 NURXHODEVCLVNT-BDAKNGLRSA-N 214.309 1.652 0 50 BDAA in-vitro CC(C)CC[C@H](C)N1CCO[C@H](CCN)C1 200486173 ZGBWYPPIBRODSV-QWHCGFSZSA-N 228.380 1.861 0 50 BDAA CCc1ccc(C(=O)N[C@H]2C[C@H]3OCC[C@@H]23)[nH]1 1565506407 KKJOOIUGDDESRE-ZMLRMANQSA-N 234.299 1.484 0 50 BDAA NCC(=O)c1ccc(F)c(C(F)(F)F)c1 79016977 WZPSNPSAYYCJGX-UHFFFAOYSA-N 221.153 1.986 0 50 BDAA in-vitro CC[C@@H](CO)NCc1c[nH]nc1C(C)(C)C 186528202 HUJCJCLVZCHKDV-JTQLQIEISA-N 225.336 1.568 0 50 BDAA C[C@@H]1O[C@H](C)C[C@H]1C(=O)N1CC(OC(F)F)C1 632669977 YQNSSUPYMDJJHE-BKPPORCPSA-N 249.257 1.250 0 50 BDAA Cc1cccc(NC(=O)N(C)c2cnn(C)c2)n1 585140922 NBUAATOQKNDKHC-UHFFFAOYSA-N 245.286 1.792 0 50 BDAA O=C(O)c1ccc(Br)c(F)c1O 91252032 JSWHARUAJCATOJ-UHFFFAOYSA-N 235.008 1.992 0 50 BDAA in-vitro COc1cncc(CN=c2ccnc(C)[nH]2)c1 585118011 ROOFGZYBDMDFNE-UHFFFAOYSA-N 230.271 1.223 0 50 BDAA COc1ccc(Cn2cc(CC(=O)O)cn2)cc1 95740495 SCCZLMMKSPZIHR-UHFFFAOYSA-N 246.266 1.567 0 50 BDAA in-vitro C[C@H]1CCN2C(=O)N(c3cccnc3)C(=O)[C@H]2C1 225452732 KBSYESQRMZRAPP-GXSJLCMTSA-N 245.282 1.649 0 50 BDAA C[C@H](N)CCC(=O)Nc1ccc2c(c1)CC(=O)N2 193190066 IPIDVQZVFFQRFX-QMMMGPOBSA-N 247.298 1.247 0 50 BDAA C[C@H](CCn1cccn1)N[C@H]1CCO[C@@H]1C 195555557 GZVGDQZSELVZSH-UTUOFQBUSA-N 223.320 1.429 0 50 BDAA O=C(CC1=CCCC1)N1CCCC[C@@H]1CO 1857684439 NZNWQDRLZSCXRY-GFCCVEGCSA-N 223.316 1.860 0 50 BDAA CCc1cccc(NC(=O)/C=C/C(=O)O)c1 461705 KMKWOFRSOXHIAE-VOTSOKGWSA-N 219.240 1.828 0 50 BDAA NC(=O)[C@H]1CCN(C[C@H]2CC=CCC2)C1 157089938 BZPGQWQAUFDPSN-QWRGUYRKSA-N 208.305 1.150 0 50 BDAA C=CC(=O)N[C@@H]1CCOc2c(OC)cccc21 848979070 LADZYNCKKKPIQG-SNVBAGLBSA-N 233.267 1.821 0 50 BDAA CN(Cc1cnn(C)c1)Cc1nccs1 175048132 YFLPBCJCARKPMX-UHFFFAOYSA-N 222.317 1.509 0 50 BDAA N[C@@H]1C[C@H](C(=O)NCC2CC=CC2)[C@H]2C[C@H]21 1263165359 ZZAITMMIZFUKNI-WHOHXGKFSA-N 220.316 1.052 0 50 BDAA Cn1ncc(C(=O)c2ccccc2)c1C(=O)O 225505 PAFHLKNAWYOXRB-UHFFFAOYSA-N 230.223 1.349 0 50 BDAA O=C1CN(c2ccc(Cl)cc2)C(=O)N1 262564 MIUFTVKWLAFLSL-UHFFFAOYSA-N 210.620 1.396 0 50 BDAA Cn1c(=O)oc2cc(Cl)c(C(=O)O)cc21 448163 VNOJJOPKNFQTQZ-UHFFFAOYSA-N 227.603 1.483 0 50 BDAA COc1ccc(I)nn1 1696653 JUVFOWOFPFXHJN-UHFFFAOYSA-N 236.012 1.090 0 50 BDAA CN(C)CCCOC(=O)/C=C/c1ccco1 1906471 JFKRMGUAVZAQET-VOTSOKGWSA-N 223.272 1.788 0 50 BDAA CCCc1nc(I)c[nH]1 117526071 GQRAAXDRAXWEAO-UHFFFAOYSA-N 236.056 1.967 0 50 BDAA CCC[C@H](NC)C(=O)c1ccc2c(c1)OCO2 64859566 DFMLULIEUUXXSA-JTQLQIEISA-N 235.283 1.986 0 50 BDAA in-vitro CSC[C@@H](C)C(=O)Nc1cn(C)nc1C 172770670 LHVHRDMALOXLHX-SSDOTTSWSA-N 227.333 1.666 0 50 BDAA CC(C)CN1C[C@@H](c2nc(C3CC3)n[nH]2)CC1=O 65386221 GBMBOHSGAFUXAV-JTQLQIEISA-N 248.330 1.654 0 50 BDAA COc1ccc(C(=O)N2CCCC2=O)cc1 15951 ZXNRTKGTQJPIJK-UHFFFAOYSA-N 219.240 1.458 0 50 BDAA biogenic,in-man Nc1ccccc1NC(=O)c1cnccn1 37116434 LMWPVSNHKACEKW-UHFFFAOYSA-N 214.228 1.311 0 50 BDAA in-vitro C[C@@H](NC(=O)c1cccc(Cl)c1)C(=O)O 4201396 VYCDVTGBGFGGJV-ZCFIWIBFSA-N 227.647 1.543 0 50 BDAA CC(=O)N[C@@H]1CCN(C(=O)OC(C)(C)C)C1 34213164 SLFZPSKIMUPQSR-SECBINFHSA-N 228.292 1.132 0 50 BDAA CCS[C@H]1CCC[C@H]1NCC(OC)OC 233841648 ZLRXJKWRHNIEGP-ZJUUUORDSA-N 233.377 1.869 0 50 BDAA Fc1cnc(-n2cc(Br)cn2)nc1 128534060 HICGPXPXTSZXNG-UHFFFAOYSA-N 243.039 1.564 0 50 BDAA O=C(O)c1c[nH]c2ccc3occc3c2c1=O 71773401 MYVUFFLCXCTDLB-UHFFFAOYSA-N 229.191 1.973 0 50 BDAA CSCn1cnc2cccc(F)c2c1=O 334252937 JPPZTWKEXMWUDN-UHFFFAOYSA-N 224.260 1.856 0 50 BDAA C[C@@H]1CCO[C@@H]1C(=O)N1CCC(F)(F)C1 334789142 JBASBVVPSPXFEN-SFYZADRCSA-N 219.231 1.279 0 50 BDAA N=C(O)[C@@H]1C[C@@H](F)CN1C(=O)C1=CCCC1 335705687 VWYYSBUMPQAEPD-BDAKNGLRSA-N 226.251 1.571 0 50 BDAA O=C([C@H]1CC1(F)F)N1CCO[C@@H](C2CC2)C1 336256298 WTRSKPHIINRGGR-RKDXNWHRSA-N 231.242 1.279 0 50 BDAA O=C(O)c1c[nH]c2nc(Cl)nc(Cl)c12 238708626 VPWFJCIQVRPJRY-UHFFFAOYSA-N 232.026 1.963 0 50 BDAA CON(C)C(=O)c1ccnc(Br)c1 95761015 OOGALSDKTFQSKW-UHFFFAOYSA-N 245.076 1.478 0 50 BDAA O=S1(=O)CCN[C@H](c2ccccc2)CC1 238610397 CUAIBXUDTZGVTD-NSHDSACASA-N 225.313 1.136 0 50 BDAA CC(=O)O[C@@H]1[C@H]2[C@H]3S[C@@H]4[C@H]5[C@H]3C[C@H]2[C@H]5[C@H]14 253492337 PJUWVJLCTJNVIF-SDLCUAEDSA-N 222.309 1.544 0 50 BDAA CC(=O)O[C@@H]1C=C[C@H]2[C@@H]1[C@H]1C=C[C@H]2C12OCCO2 253489938 GXDDVBOKXXNEHU-SYLRKERUSA-N 248.278 1.279 0 50 BDAA C[C@@H](CCn1cccn1)NCCc1ncc[nH]1 534581864 XZRVTMSTCRKZOW-NSHDSACASA-N 233.319 1.217 0 50 BDAA NCc1ccc(N)c(-c2ncccn2)c1 669379748 BDBZPHRXECEFRS-UHFFFAOYSA-N 200.245 1.185 0 50 BDAA COCC1(C(=O)N[C@H](C)c2ccc(C)nc2)CC1 670452437 LEBWRDFZNYLWKN-LLVKDONJSA-N 248.326 1.994 0 50 BDAA Nc1cc(-c2cc[nH]n2)ccc1C(=O)O 1875343120 RFGQJZILVOAIJA-UHFFFAOYSA-N 203.201 1.357 0 50 BDAA Cc1ccc(-n2nnc(C(=O)O)c2C)c(F)c1 36895331 JPIDDNRWXJDOTB-UHFFFAOYSA-N 235.218 1.721 0 50 BDAA in-vitro CC(C)Nc1ncccc1C(=O)NC1COC1 634256088 KCEJWXWUKATZPI-UHFFFAOYSA-N 235.287 1.031 0 50 BDAA C[C@@H]1CCCN(c2cc(C(N)=O)ccn2)C1 223874538 CQSAKIDKEHBFEE-SECBINFHSA-N 219.288 1.417 0 50 BDAA C[C@@H](C1CCC1)N(C)CCC1OCCO1 195565987 POZKEBCQRWGFBB-JTQLQIEISA-N 213.321 1.870 0 50 BDAA CCOc1ccccc1/C=C1/NC(=O)NC1=O 72265 HEVMPJZRFSDLON-VQHVLOKHSA-N 232.239 1.266 0 50 BDAA O=C(O)CCCN1CCC[C@]2(CCC[C@H]2O)C1 1704337125 VYVQDIZRTQSTGV-DGCLKSJQSA-N 241.331 1.478 0 50 BDAA CNC1CCN(C(=O)OC(C)(C)C)CC1 2392245 CZYUGTLMFHDODF-UHFFFAOYSA-N 214.309 1.605 0 50 BDAA in-vitro O=C(O)c1ccc(S(=O)(=O)C(F)F)cc1 3097863 BFPZRESURWVHTN-UHFFFAOYSA-N 236.195 1.381 0 50 BDAA in-vitro Cn1ccc(NC(=O)[C@H]2NCCCC2(C)C)n1 236093303 WIEGKGYINUDJHW-SNVBAGLBSA-N 236.319 1.137 0 50 BDAA C[C@@H]1CCN(C(=O)c2cc3n(n2)CCCC3)C1 334666383 KXCGVRQVBWWESA-SNVBAGLBSA-N 233.315 1.701 0 50 BDAA C[C@@H]1NC(=O)N(Cc2cccc(O)c2)C(=O)[C@@H]1C 1615549228 QDSIJWXQMJEAAG-BDAKNGLRSA-N 248.282 1.469 0 50 BDAA O=C(c1ncc[nH]1)C(F)(F)C(F)(F)F 148489382 YQWOFYKDJMRTLF-UHFFFAOYSA-N 214.093 1.790 0 50 BDAA CN1CCC(NC(=O)CC(C)(C)C)CC1 12381426 PUUZOWGFZAGVEM-UHFFFAOYSA-N 212.337 1.633 0 50 BDAA Cn1ncc2cc(Br)ncc21 200368710 ZHFVKDMZVPFKDG-UHFFFAOYSA-N 212.050 1.731 0 50 BDAA CCN1C(=O)C[C@@H](C(=O)O)[C@@H]1c1ccc(C)cc1 4237905 NGKNKSOOFHUJQF-YPMHNXCESA-N 247.294 1.989 0 50 BDAA in-vitro Cc1ccc(C(=O)N2CCOCC2)cc1C 2626507 IPHMFPONENJIJB-UHFFFAOYSA-N 219.284 1.776 0 50 BDAA COc1ccc([C@@H]2CCN(CCC(=O)O)C2)cc1 237228275 NHNYERAIPVSLEZ-GFCCVEGCSA-N 249.310 1.959 0 50 BDAA CCCc1csc(NC(=O)[C@@H](C)C(=O)O)n1 263562799 SWBIUROIOJKXLV-ZCFIWIBFSA-N 242.300 1.755 0 50 BDAA Cc1cccc2c1CC(C)(C)N/C2=C\C(N)=O 100072838 DUVCZACXAHCUHM-GHXNOFRVSA-N 230.311 1.746 0 50 BDAA biogenic CCS(=O)(=O)N[C@@H](C)c1cccc(C)n1 534650101 AMDOQPKXBPKBQN-VIFPVBQESA-N 228.317 1.390 0 50 BDAA C[C@]12N=NC[C@H]1C(=O)N(c1ccccc1)C2=O 4721398 YDBRQTCAJKVGRJ-CABZTGNLSA-N 229.239 1.401 0 50 BDAA NC(=O)[C@H]1CCN(C[C@@H]2C[C@H]2c2ccccc2)C1 459286057 CTKZHCHATGQJON-IHRRRGAJSA-N 244.338 1.597 0 50 BDAA CCOC(=O)c1sc(SC)nc1N 43484 WAFDSQXKSGGKCD-UHFFFAOYSA-N 218.303 1.624 0 50 BDAA in-vitro CCOC(=O)CNC(=O)c1ccsc1 2497073 UJDNVQWASNLVOO-UHFFFAOYSA-N 213.258 1.041 0 50 BDAA OCc1cccc(-c2nc(-n3ccnc3)n[nH]2)c1 2356142518 WGQMKAXTQQRGPQ-UHFFFAOYSA-N 241.254 1.150 0 50 BDAA O=C(O)c1ccc(Cl)nc1N1CCOCC1 4770126 WZPQWSNGXVEMGE-UHFFFAOYSA-N 242.662 1.270 0 50 BDAA O=C(O)c1cncc(-c2cccnc2)c1 8419477 BDYBZQYAJHFPGM-UHFFFAOYSA-N 200.197 1.842 0 50 BDAA CCOC(=O)C1CCC(=CC(=O)O)CC1 59979960 XTONOHQVKBNEEY-UHFFFAOYSA-N 212.245 1.751 0 50 BDAA CN(C)S(=O)(=O)c1cccc(Cl)c1 57428089 XLQKZEOINNDMTR-UHFFFAOYSA-N 219.693 1.590 0 50 BDAA C[C@H](O)CN(C[C@H]1C[C@H]2C=C[C@H]1C2)C[C@@H](C)O 100417439 RFSOTBUZJUNKFT-ZUWCUPBKSA-N 239.359 1.262 0 50 BDAA O=C(Nc1cccnc1)c1cc(C2CC2)n[nH]1 20877462 WPMWOMAYDWCUSD-UHFFFAOYSA-N 228.255 1.934 0 50 BDAA CCN(CC)[C@@H](Cn1cnnc1)c1ccco1 65383318 VMQUBQMYZLQFMQ-NSHDSACASA-N 234.303 1.954 0 50 BDAA c1ccc2c(c1)CCO[C@@H]2Cn1cnnc1 65380678 PWBYTOVWMKMVSD-GFCCVEGCSA-N 215.256 1.592 0 50 BDAA COCCNC(=O)c1noc2c1C[C@H](C)CC2 2803711 BTTVSABLXBSFIO-MRVPVSSYSA-N 238.287 1.176 0 50 BDAA O=C(O)CC[P@@](=O)(O)[C@H]1CCCC[C@H]1O 4402572 CVQXBBSODAEBOP-SFYZADRCSA-N 236.204 1.035 0 50 BDAA CO[C@H](C(=O)OCc1cnn[nH]1)c1ccccc1 328596756 YWFNGTJYQZRENZ-NSHDSACASA-N 247.254 1.236 0 50 BDAA CC(C)OCCCNC(=O)Nc1cnn(C)c1 76073612 NXUJRZWFIJWIDI-UHFFFAOYSA-N 240.307 1.357 0 50 BDAA NC1CCN(C2Cc3ccccc3C2)CC1 37374859 WKCGEZCOLSQCQQ-UHFFFAOYSA-N 216.328 1.577 0 50 BDAA CCOC(=O)c1cc(Cl)cnc1N 72482146 QFAFZWZBZJZCKN-UHFFFAOYSA-N 200.625 1.494 0 50 BDAA Cc1cc(CN(C)c2ccnc(N(C)C)n2)no1 607143032 WWISFOOVYCZPNJ-UHFFFAOYSA-N 247.302 1.475 0 50 BDAA O=C(O)CN1CCOC[C@@H]1Cc1ccccc1 263120565 RGEQTNPLBZBRDJ-LBPRGKRZSA-N 235.283 1.015 0 50 BDAA Cn1cccc1CN1CCO[C@H](CF)C1 334864745 QVCDWZTWMLEJTG-LLVKDONJSA-N 212.268 1.195 0 50 BDAA CN1CCC[C@H]1CCN[C@H]1CCSC1 244601748 DRHJDVZKNVDIRZ-QWRGUYRKSA-N 214.378 1.566 0 50 BDAA CO[C@@]1(C)OCc2c1[n+](=O)c1ccccc1n2O 135938735 MQXZQGUCLBQMHX-LBPRGKRZSA-N 249.246 1.142 0 50 BDAA CCNC(=O)c1cccnc1N(C)CC 199814439 ZWEGAJCXBJKFOF-UHFFFAOYSA-N 207.277 1.287 0 50 BDAA CCOCCCNC1CCN(C)CC1 95188440 SAQKCOKECNZJAH-UHFFFAOYSA-N 200.326 1.097 0 50 BDAA CCOC(=O)c1occc(=O)c1OC(=O)CC 602993646 LTIIECGPHFOUGX-UHFFFAOYSA-N 240.211 1.132 0 50 BDAA C[C@H](C(=O)O)[C@H](C)C(=O)NC[C@H]1CCCCO1 300039659 NDWUMTUFIWLSOZ-LPEHRKFASA-N 243.303 1.029 0 50 BDAA CN(CCN1CCCC1)c1ncc(Cl)cn1 359003328 NOJRTPLTGFOGRJ-UHFFFAOYSA-N 240.738 1.662 0 50 BDAA CO[C@@H](C)CCNC(=O)C1Cc2ccccc2C1 277308182 SLPLEPMRDCVKEB-NSHDSACASA-N 247.338 1.943 0 50 BDAA O=C(Cc1cnc[nH]1)N[C@@]12CCC[C@@H]1C2 887031795 NDNBJYLVQBCYBP-LDYMZIIASA-N 205.261 1.011 0 50 BDAA C=CC(=O)N[C@H](C1CCOCC1)C1CC1 1356521821 YRKUCYJRJFTUJV-LBPRGKRZSA-N 209.289 1.494 0 50 BDAA N[C@]1(C(=O)O)CCc2cc(Cl)ccc2C1 95635304 ULPHLMBCRBDFDH-LLVKDONJSA-N 225.675 1.611 0 50 BDAA in-vitro COC(=O)c1c(F)c(C)cc(N)c1F 214271061 FSCKZAPINBOACQ-UHFFFAOYSA-N 201.172 1.642 0 50 BDAA C[C@H]1OCCC[C@@H]1C(=O)Nc1ccon1 189940877 AIXJYWOLSQVKHU-SFYZADRCSA-N 210.233 1.428 0 50 BDAA CCc1ccc([C@H]2CN(C(N)=O)CCO2)cc1 191704605 JVZWZXLFXCCQOW-GFCCVEGCSA-N 234.299 1.701 0 50 BDAA Cc1noc(C)c1C(=O)NC1(CC(=O)O)CC1 398262826 FSFROZPBYZHSDL-UHFFFAOYSA-N 238.243 1.029 0 50 BDAA CC(=O)CCC(=O)OC[C@@H]1Cc2ccccc2O1 170617321 BHGVDKWMXRGCEI-LBPRGKRZSA-N 248.278 1.903 0 50 BDAA CC(C)N(CCO)C(=O)Nc1cccnc1 193957933 FQZZTCFKCLUUFN-UHFFFAOYSA-N 223.276 1.316 0 50 BDAA Cc1nc(N[C@H](C)CO)ccc1Br 223886119 ATDXPRPPVXLKGZ-ZCFIWIBFSA-N 245.120 1.945 0 50 BDAA C[C@@H]1C[C@@H]1NC(=O)N1C[C@@H]2[C@@H](C1)[C@H]1CC[C@H]2O1 225399667 ACVLWFYTEXCDMU-ZZLGJBLRSA-N 236.315 1.214 0 50 BDAA CCOC(=O)c1cc(Br)cnc1N 19851189 QGADVECLXFPSOE-UHFFFAOYSA-N 245.076 1.603 0 50 BDAA in-vitro CN(C)C(=O)c1cnc(O)c2ccccc12 309561483 OYRZTRJAYYQJFB-UHFFFAOYSA-N 216.240 1.642 0 50 BDAA in-vitro CC(C)(C)OC(=O)N[C@@H]1CNCC12CC2 22007245 CGEBPOMWRHSMLI-MRVPVSSYSA-N 212.293 1.263 0 50 BDAA in-vitro CCOC(=O)Cn1cnc(-c2ccccn2)c1 1616031327 LFEKMDOCRFANQG-UHFFFAOYSA-N 231.255 1.508 0 50 BDAA C[C@H](Oc1ccccc1Br)C(N)=O 12380309 FVIIVIULKTZXPI-LURJTMIESA-N 244.088 1.702 0 50 BDAA Cc1cc(=O)[nH]c2ccc(CC(=O)O)cc12 12444897 DFXDYPDRZDFRDI-UHFFFAOYSA-N 217.224 1.464 0 50 BDAA O=C(O)c1cnc(Cl)nc1NC1CC1 200608045 NWGFQXFVANZYHK-UHFFFAOYSA-N 213.624 1.403 0 50 BDAA Cc1ccccc1CC(=O)NC1CCN(C)CC1 6698264 JSVDKDKIATWWLM-UHFFFAOYSA-N 246.354 1.748 0 50 BDAA Cc1cn(S(=O)(=O)c2ccccc2)cn1 4032172 DCKAJWKWLMCGBW-UHFFFAOYSA-N 222.269 1.429 0 50 BDAA in-vitro NS(=O)(=O)c1cccc(C(F)(F)F)c1 138322 ZUTVRDMZQSHCID-UHFFFAOYSA-N 225.191 1.353 0 50 BDAA in-vitro COC(=O)c1cccc(C(=O)OC)c1C 3132415 UPGQXOHLGDXBJJ-UHFFFAOYSA-N 208.213 1.568 0 50 BDAA biogenic,in-vitro C[C@](O)(CN)c1ccc(Br)cc1 11803534 QJGNVTOFOKTFAU-VIFPVBQESA-N 230.105 1.615 0 50 BDAA in-vitro CO[C@H]1C[C@H](C(=O)O)N(C(=O)OC(C)(C)C)C1 19434966 COHIMMPWCAHSFN-JGVFFNPUSA-N 245.275 1.095 0 50 BDAA in-vitro CN1CCN(C(=O)NC2CCCCC2)CC1 6375904 XTJXGCZFAUCOBU-UHFFFAOYSA-N 225.336 1.276 0 50 BDAA C=CC(=O)N[C@@H]1CCN(c2cccc(OC)c2)C1 848978892 AFKXWMPBJJJSBZ-LLVKDONJSA-N 246.310 1.576 0 50 BDAA CCCCCC(=O)NCCCCC(=O)O 3683332 QYYPKMVWKVZQNY-UHFFFAOYSA-N 215.293 1.938 0 50 BDAA COC(=O)c1ccc(CO)c(Cl)n1 144244719 PUKRIPXCTULABY-UHFFFAOYSA-N 201.609 1.014 0 50 BDAA Cc1cc(NC(=O)Cn2ccnc2C(C)C)on1 123630323 RMVZYUOVYIPNCF-UHFFFAOYSA-N 248.286 1.942 0 50 BDAA Cc1nc(C)c(F)c(N[C@@H]2CCC[C@H]2O)n1 309885870 YGTMZARHVYWKNE-RKDXNWHRSA-N 225.267 1.558 0 50 BDAA C[C@H](C(=O)N1CCN(C)CC1)C(C)(F)F 335919748 LKXUGSGFHIRHNX-MRVPVSSYSA-N 220.263 1.052 0 50 BDAA CC1CC(C(=O)N(C)[C@H]2C[C@@H](C(=O)O)C2)C1 659230594 SPFVFQGICABACD-OXYCZDQYSA-N 225.288 1.354 0 50 BDAA COc1cccc(C(=O)N2CCOCC2)c1 30034 RHNTVFHFVCLETB-UHFFFAOYSA-N 221.256 1.168 0 50 BDAA COc1ccc(C=O)c(C(=O)O)c1OC 294707 HVXXOIGTXJOVON-UHFFFAOYSA-N 210.185 1.215 0 50 BDAA biogenic,in-vitro Cc1sc2ncn3ncnc3c2c1C 369274 QULZRAJLUWHOKV-UHFFFAOYSA-N 204.258 1.956 0 50 BDAA O=C(CN1CCCC1=O)Nc1ccccc1 494416 CNWFSJQGPKKZKR-UHFFFAOYSA-N 218.256 1.248 0 50 BDAA COc1ncc(Br)cc1C=O 1438964 VRNOWEKCASDTFG-UHFFFAOYSA-N 216.034 1.665 0 50 BDAA in-vitro Cn1nnnc1NCc1cccc2ccccc12 4488501 JEZAQTOSSGWGIP-UHFFFAOYSA-N 239.282 1.975 0 50 BDAA O=C1CSC(Nc2cccc(F)c2)=N1 4745875 XFEVSQFSSYRMHN-UHFFFAOYSA-N 210.233 1.867 0 50 BDAA OCCOc1cccc(OCC(F)(F)F)c1 111997796 ISVJRKSWBRZLQC-UHFFFAOYSA-N 236.189 1.999 0 50 BDAA CCC1(CC)[C@H](NC(N)=O)[C@@H](C)[C@H]1OC 245578927 AMGLBWAFDPSPRG-IWSPIJDZSA-N 214.309 1.494 0 50 BDAA O=C(N1CCOCC12CCC2)[C@]12CCC[C@H]1C2 335025400 KFJLHJDHWIFHAK-FZMZJTMJSA-N 235.327 1.958 0 50 BDAA Fc1ccc(CSc2cnn[nH]2)nc1 336046815 ZRONJRQHOXZFLD-UHFFFAOYSA-N 210.237 1.631 0 50 BDAA CC(=O)[C@H]1[C@H](CC(=O)O)C(C)(C)OC1(C)C 214074632 HBEVASDIEQDACS-WPRPVWTQSA-N 228.288 1.870 0 50 BDAA Cc1cc(C)c(CNC(=O)[C@@H](C)N(C)C)cn1 426382908 KODSVAUQURYHFH-LLVKDONJSA-N 235.331 1.265 0 50 BDAA COC(=O)C1=CCc2cc(OC)ccc21 45071770 FEIQLCFWQXGFTH-UHFFFAOYSA-N 204.225 1.808 0 50 BDAA CN(C)[C@H]1CN(C2CCOCC2)C[C@@H]1C1CC1 91426573 ODDQERMOQVWPEG-KGLIPLIRSA-N 238.375 1.437 0 50 BDAA CCCC[C@@H](Nc1ncnc(C)c1C)C(N)=O 91779601 LTHSDQOPZRPOQL-SNVBAGLBSA-N 236.319 1.549 0 50 BDAA CC(=O)N1CCN([C@H]2C[C@H]3CC[C@H]2C3)CC1 246781157 IZCGBZIGSAOPGU-AVGNSLFASA-N 222.332 1.339 0 50 BDAA NC1(c2ccccc2)CCS(=O)(=O)CC1 606242775 FQDNTFWLTMKMHH-UHFFFAOYSA-N 225.313 1.049 0 50 BDAA CN(Cc1cc(O)ccc1Cl)C1CNC1 629531492 NAGMHUFGRNJVEU-UHFFFAOYSA-N 226.707 1.449 0 50 BDAA COc1ncccc1-c1cncc(C(=O)O)c1 67788383 QVLXUCVMVUYPQK-UHFFFAOYSA-N 230.223 1.850 0 50 BDAA CC(C)(C)OC(=O)N1C=COC[C@@H]1C(=O)O 1772715686 PAANOOPTHRACGJ-SSDOTTSWSA-N 229.232 1.178 0 50 BDAA C=CC(=O)N[C@@H]1CCc2ccccc2OC1 1356521823 YUDTUVLPDMWUQD-LLVKDONJSA-N 217.268 1.682 0 50 BDAA COc1cc(C=O)c(O)cc1Br 39213168 GOESFKNCRQYFCU-UHFFFAOYSA-N 231.045 1.976 0 50 BDAA in-vitro CC(C)c1nccn1C[C@H]1COCCO1 71757329 QTTOPLXJMNXUER-JTQLQIEISA-N 210.277 1.422 0 50 BDAA CN1CC[C@@H]2CN(C(=O)c3cccn3C)C[C@@H]2C1 585130680 YSNCJEDQFVEYBG-NEPJUHHUSA-N 247.342 1.049 0 50 BDAA Cc1n[nH]c(C)c1NC(=O)[C@H]1CCCO[C@@H]1C 188835480 NVCXDVLZVDPVLS-ZJUUUORDSA-N 237.303 1.780 0 50 BDAA CC[C@@H]1OCCC[C@@H]1C(=O)NCc1ccncc1 408474748 OLLCYMVALVILMY-STQMWFEESA-N 248.326 1.903 0 50 BDAA CC(=O)c1cccc(N(C)C[C@H]2CCC[C@H]2O)n1 689755301 GKCPLICTPJZKPR-DGCLKSJQSA-N 248.326 1.881 0 50 BDAA Cn1nccc1CN1CC(c2ccncc2)C1 1529189766 YATRYYLPJVUCCG-UHFFFAOYSA-N 228.299 1.415 0 50 BDAA Cc1ccc(S(=O)(=O)CCC(=O)O)cc1 274520 HXZLEMZJRUFEKH-UHFFFAOYSA-N 228.269 1.243 0 50 BDAA in-vitro CC[C@H](CO)NC(=O)c1ccccc1Cl 395825 PWIPIFRUDVRHJH-MRVPVSSYSA-N 227.691 1.841 0 50 BDAA CCOC(=O)C[C@H](N)c1ccc(F)cc1F 3678335 VNSICQFDYLZXLG-JTQLQIEISA-N 229.226 1.918 0 50 BDAA in-vitro CN(CC1CCNCC1)C(=O)OC(C)(C)C 16941930 ZREUHPKGCXOWCK-UHFFFAOYSA-N 228.336 1.853 0 50 BDAA in-vitro COc1ccc(C(N)=O)cc1Br 20136286 TYWVUCRHAURJMY-UHFFFAOYSA-N 230.061 1.557 0 50 BDAA in-vitro CNC(=O)[C@@H](NC)c1ccc(Cl)cc1 34781292 ODSUDGUYWWIADP-VIFPVBQESA-N 212.680 1.347 0 50 BDAA in-vitro C=CC(=O)NC[C@@H]1CCO[C@@H](C(C)C)C1 1262555670 CUEQISLODCCXEL-GHMZBOCLSA-N 211.305 1.740 0 50 BDAA COCCc1noc(-c2cncnc2Cl)n1 1775972934 DVFWVVLFVFXDRJ-UHFFFAOYSA-N 240.650 1.369 0 50 BDAA O[C@@H](c1ccncc1)[C@H](O)c1ccncc1 12341259 DHKSJSQSVHHBPH-TXEJJXNPSA-N 216.240 1.244 0 50 BDAA CCC(=O)c1ccc(OCC(=O)OC)cc1 12418397 DTQJOWPTEIWZPX-UHFFFAOYSA-N 222.240 1.831 0 50 BDAA CCN(C(C)=O)c1ccccc1C(=O)O 16623543 MCMSFXZURNVWFR-UHFFFAOYSA-N 207.229 1.758 0 50 BDAA Nc1sc2c(c1C(=O)NC1CC1)CCC2 2558489 MYEHOGZQWBRXJZ-UHFFFAOYSA-N 222.313 1.711 0 50 BDAA in-vitro c1ccn2c([C@H]3CCCNC3)nnc2c1 4219064 ZWXUXOSRVISZHS-VIFPVBQESA-N 202.261 1.196 0 50 BDAA in-vitro O=C(O)[C@@H]1CCCN(c2ccccn2)C1 4384477 QZQCXIGVFAOJNE-SECBINFHSA-N 206.245 1.383 0 50 BDAA in-vitro Nc1cc(F)cc(Br)c1N 16158947 VCINLTLIJKUOQC-UHFFFAOYSA-N 205.030 1.753 0 50 BDAA in-vitro O=Cc1cnc2ccc(Br)cn12 20357669 LBCRSOFJVLOCIK-UHFFFAOYSA-N 225.045 1.909 0 50 BDAA in-vitro CC(C)NC(=O)c1cc2ccccc2oc1=O 47682 DYFRHCOMCPYXPQ-UHFFFAOYSA-N 231.251 1.931 0 50 BDAA biogenic C[C@H](NC(=O)CN1CCCC1)c1ccccc1 12383850 XKBUNLAOZIGDNT-LBPRGKRZSA-N 232.327 1.960 0 50 BDAA CN(C[C@H](O)C1CC1)C(=O)[C@@H]1C[C@H]1C1CC1 252516918 XWMCOJVRGMDAIP-TUAOUCFPSA-N 223.316 1.262 0 50 BDAA Cc1occc1-c1noc([C@H]2CNCCOC2)n1 700453174 ZUZQKKUZRVDMQE-VIFPVBQESA-N 249.270 1.341 0 50 BDAA CC1(C(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)CC1 335672759 YAUMWGDJFYVBLI-TVQRCGJNSA-N 237.299 1.500 0 50 BDAA Cc1c(Cl)c(C(=O)N2CCCC2)nn1C 371807 QIORNVLLTJBNMS-UHFFFAOYSA-N 227.695 1.618 0 50 BDAA Cc1cc(C(=O)O)c(S(C)(=O)=O)s1 42385 DSGQILVAIIURPV-UHFFFAOYSA-N 220.271 1.158 0 50 BDAA Cc1cc(NS(=O)(=O)NC(C)(C)C)no1 191176 HIIHHEKAUYTKDT-UHFFFAOYSA-N 233.293 1.028 0 50 BDAA COc1ccc(CNC(=O)CCC(=O)O)cc1 386813 UCWWQJUWQZSRDW-UHFFFAOYSA-N 237.255 1.176 0 50 BDAA O=C(O)[C@@H]1CCC(=O)N1Cc1cccc(F)c1 395924 BYBOQLGVEVRAFQ-JTQLQIEISA-N 237.230 1.401 0 50 BDAA CC(=O)Nc1cc(C(=O)O)cc(N)c1Cl 446347 FMDQFDFZADBSMS-UHFFFAOYSA-N 228.635 1.579 0 50 BDAA Nc1nc(N2CCOCC2)nc2ccccc12 524355 YDJFNOKQEHSBBB-UHFFFAOYSA-N 230.271 1.049 0 50 BDAA CCOc1ccc(NC(=O)CN(C)C)cc1 3349100 YXZHQGIVWYVWJA-UHFFFAOYSA-N 222.288 1.585 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@H]2CC[C@H](O)[C@H]2C1 101279441 LVSMJGHUOLKTJI-GUBZILKMSA-N 227.304 1.624 0 50 BDAA Cc1nc(C)n(C[C@H](C)c2nc(C3CC3)n[nH]2)n1 67771680 NRCHCCCCRIWUDW-ZETCQYMHSA-N 246.318 1.694 0 50 BDAA CC[C@H](NC(CO)CO)c1ccc(F)cc1 65466529 NOEFPSHYXVVJQS-LBPRGKRZSA-N 227.279 1.220 0 50 BDAA Cc1noc(C)c1[C@H](C)CNC(=O)c1cn[nH]c1 151984716 TWIWKDVMWMSXSC-SSDOTTSWSA-N 248.286 1.548 0 50 BDAA CC(C)(C)OC(=O)Cn1cccc1C(=O)O 147208522 FDHJVIGMEHIAIK-UHFFFAOYSA-N 225.244 1.528 0 50 BDAA CCOC(=O)c1ccnc(C(F)(F)F)c1N 309175568 WFAOEXYMJVZYOS-UHFFFAOYSA-N 234.177 1.859 0 50 BDAA O=C(N[C@H]1C[C@@H]2C[C@@H]2C1)c1snnc1C1CC1 333386667 CHDKRUUBHXUFPB-AYMMMOKOSA-N 249.339 1.944 0 50 BDAA Cc1nnc(N2CC(C)(C)[C@@H]3COC[C@@H]32)nc1C 333673719 JJWOPZBVCPTGBW-MNOVXSKESA-N 248.330 1.350 0 50 BDAA COC(=O)[C@@H]1CCc2c(ccc(OC)c2C)C1=O 71774112 CCDHFGBCVQNOAU-LLVKDONJSA-N 248.278 1.922 0 50 BDAA NCc1cc(Br)cc2[nH]ncc12 86032147 ZEVLHWXCTIUJHA-UHFFFAOYSA-N 226.077 1.784 0 50 BDAA COC(=O)c1cc(N)ccc1OC(F)(F)F 95093228 MGEYHPSLXLUDAA-UHFFFAOYSA-N 235.161 1.954 0 50 BDAA CC/C(C)=C/C(=O)NC[C@H]1CCCOC1 294313055 DJILVDANRYWMSP-PFEDMVJOSA-N 211.305 1.886 0 50 BDAA COC(=O)c1c(C(F)(F)F)ccnc1N 238331637 PPLQOVNUYBRXHU-UHFFFAOYSA-N 220.150 1.469 0 50 BDAA COC(=O)c1cc(F)cc(N2CCNCC2)c1 96330656 BYHSTOUNBQCJMU-UHFFFAOYSA-N 238.262 1.022 0 50 BDAA CC1(C)CN(Cc2nccs2)C[C@]1(C)O 91873151 FSSJAVBVDWRWFY-NSHDSACASA-N 226.345 1.736 0 50 BDAA N[C@H]1CC[C@H](NC(=O)c2ccccc2)CC1 255189161 OCVGSWDIPVHRLV-HAQNSBGRSA-N 218.300 1.686 0 50 BDAA O=C1[C@H]2[C@@H]3[C@H]4[C@H]2[C@@H]2[C@H]4[C@@H]3[C@@]12Br 257359179 YWBXAUKSDNKZOM-YRIMZOOJSA-N 211.058 1.071 0 50 BDAA CC(C)(C)OC(=O)N[C@@H]1CC[C@@H]2C[C@]21C(=O)O 250593905 OLDOQXPRLNCEGU-RWYTXXIDSA-N 241.287 1.764 0 50 BDAA N=C(NCc1ccc(F)cn1)Nc1ccccn1 849092275 SODGDLRYCSCTTD-UHFFFAOYSA-N 245.261 1.752 0 50 BDAA N=c1[nH][nH]c2c1[C@@H](C(F)(F)F)CCC2 1875361625 XDSBUXKOWRCQDP-BYPYZUCNSA-N 205.183 1.804 0 50 BDAA CCN(C[C@H]1CCOC1)c1nnnn1C(C)C 1119714534 CYWSGWCXANZVEK-SNVBAGLBSA-N 239.323 1.117 0 50 BDAA C[C@](CCc1ccco1)(C(=O)O)n1ccnc1 1776004857 ZSZNODFVVFDNGA-LBPRGKRZSA-N 234.255 1.909 0 50 BDAA C=CC(=O)NCc1ccc2c(c1)C[C@@H](C)O2 1356519463 CZHBKVGJWVMFDI-SECBINFHSA-N 217.268 1.812 0 50 BDAA Cc1nnc(CCCSc2cnn[nH]2)o1 170059233 JTKUNXNJLJBACN-UHFFFAOYSA-N 225.277 1.221 0 50 BDAA CCn1nccc1CNc1cnccn1 170607187 KLMNBFVKZFGIOG-UHFFFAOYSA-N 203.249 1.305 0 50 BDAA CNC[C@@H]1CCCN1C(=O)Cc1ccccc1C 211622891 CAGCYSAGLLBALT-AWEZNQCLSA-N 246.354 1.748 0 50 BDAA C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@]1(C)C(=O)O 306421487 ZPCYYDZCQYGSCB-PRHODGIISA-N 243.303 1.964 0 50 BDAA CC[C@H](C)C(=O)N[C@@H]1CC[C@H](C(=O)OC)C1 192662894 XBJAFLQAGAHMKT-LPEHRKFASA-N 227.304 1.490 0 50 BDAA COc1ccc2[nH]c(N3CCOCC3)nc2c1 239225 OMDWXGXRHLDSMK-UHFFFAOYSA-N 233.271 1.408 0 50 BDAA O=C(O)C1=NN(c2ccccc2)C(=O)CC1 1426679 YVKMCSMHVJNAAM-UHFFFAOYSA-N 218.212 1.254 0 50 BDAA in-vitro C[C@H]1C[C@H]1C(=O)NCCc1cccc(C(=O)O)c1 111403448 GMGUGHYTCXOLEX-JOYOIKCWSA-N 247.294 1.700 0 50 BDAA NCC(=O)Nc1ccc(F)c(F)c1F 2633221 QHHISXJXWLNFGV-UHFFFAOYSA-N 204.151 1.001 0 50 BDAA in-vitro C[C@@H]1CCCC[C@@H]1OCC(=O)N1CC[C@@H](N)C1 237372193 KYNCUGOBBODYQY-UTUOFQBUSA-N 240.347 1.141 0 50 BDAA O=C1CC[C@@]2(CCCNC2)CN1C1CC1 1800412174 WAQQZGSUHQJZQX-GFCCVEGCSA-N 208.305 1.141 0 50 BDAA CCOC(=O)c1cnc2c(c1)C(=O)CCC2 20358016 XIJNJSGZCDFBRJ-UHFFFAOYSA-N 219.240 1.777 0 50 BDAA in-vitro Cc1nc[nH]c1C(=O)N[C@H]1CCC1(C)C 822921208 CHJKGDGBDPYXSF-QMMMGPOBSA-N 207.277 1.637 0 50 BDAA CCOC(=O)c1cnc2ccnn2c1C 34496255 MMBKYLRFLOZGEC-UHFFFAOYSA-N 205.217 1.214 0 50 BDAA in-vitro CCOC(=O)c1cn2ncnc(Cl)c2c1C 30678414 ZIMADRWWQDVUQL-UHFFFAOYSA-N 239.662 1.868 0 50 BDAA in-vitro CN(C)c1ncc(N)cc1Br 36250600 TWXRGEYMSGGYKS-UHFFFAOYSA-N 216.082 1.492 0 50 BDAA in-vitro COc1ccnc(C(=O)O)c1Br 214973132 PFGDLWWTOWVIDN-UHFFFAOYSA-N 232.033 1.551 0 50 BDAA OC[C@H]1CCCN(C(=S)NC2CCCC2)C1 477871 VPAOOLPZHXPVFJ-JTQLQIEISA-N 242.388 1.508 0 50 BDAA CC(C)OC(=O)Cn1c(=O)oc2ccccc21 405489 VVDWFEMXCXNCMU-UHFFFAOYSA-N 235.239 1.546 0 50 BDAA N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O 1652104 NRCSJHVDTAAISV-QMMMGPOBSA-N 234.082 1.948 0 50 BDAA in-vitro CCOC(=O)C(=O)Cc1nc2ccccc2s1 1670696 NGENAUZCHCXMIC-UHFFFAOYSA-N 249.291 1.971 0 50 BDAA Cn1[nH]c(-c2cccc3ncccc23)nc1=O 2356137487 MNUQBVUDCVIDKL-UHFFFAOYSA-N 226.239 1.324 0 50 BDAA Cc1ccc(NC(=S)NNC(N)=S)cc1 4530324 XLYVHDFPBSASOQ-UHFFFAOYSA-N 240.357 1.030 0 50 BDAA Cc1nn(C(=O)CCC(=O)O)c2ccccc12 6750000 LMUYAUNRNMLOMY-UHFFFAOYSA-N 232.239 1.850 0 50 BDAA CC(C)(C)OC(=O)N1CCS[C@H](CO)C1 113531438 AXZDMSKEPOXUIO-QMMMGPOBSA-N 233.333 1.331 0 50 BDAA Cc1cc(NC(=O)NCC(F)F)nn1C 122186923 YFVRURIMSYQKAI-UHFFFAOYSA-N 218.207 1.115 0 50 BDAA c1ccc2c(c1)CCN2CCNc1ncncn1 219289609 FLGLPYCKJUDNCB-UHFFFAOYSA-N 241.298 1.346 0 50 BDAA COc1cccc2cc(CNC(=N)N)oc12 1329226071 RQAAKXKGWFHMMU-UHFFFAOYSA-N 219.244 1.424 0 50 BDAA COC[C@H](O)CN(C)[C@@H](C)c1ccccc1F 126221609 XPQVLDFQGLIDLT-WDEREUQCSA-N 241.306 1.826 0 50 BDAA O=C(O)c1ccn2nc(Br)nc2c1 211858544 SCOMEELYLURYAL-UHFFFAOYSA-N 242.032 1.190 0 50 BDAA O=C1c2cc(Br)ccc2CC[C@H]1O 43214713 SZJDIARPEXUGDX-SECBINFHSA-N 241.084 1.939 0 50 BDAA COC[C@H]1CCN1C(=O)c1ccc(F)cn1 293914832 MQHAFPMBXDZSLK-SECBINFHSA-N 224.235 1.082 0 50 BDAA COC(=O)c1ccc(CO)c(Br)c1 95831103 FHBYEUICKVHSAL-UHFFFAOYSA-N 245.072 1.728 0 50 BDAA COC[C@@H]1CCN(C(=O)[C@@H]2[C@H]3CCCC[C@H]32)C1 358478138 NBWCYGKZLAGTSZ-NDBYEHHHSA-N 237.343 1.918 0 50 BDAA COC(=O)[C@@H]1CCCN(c2cncc(C)n2)C1 358289326 GGLBMWFODXKHDS-SNVBAGLBSA-N 235.287 1.174 0 50 BDAA Cc1cnccc1C(=O)N1C[C@@H]2CC[C@H](C1)[C@H]2N 534578713 YTRXKOXBHVXXEB-PTEHBNRSSA-N 245.326 1.199 0 50 BDAA C=CC(=O)N1CC[C@]2(C1)OCc1ccccc12 863971432 SYIDZJVAINDDEL-CQSZACIVSA-N 229.279 1.830 0 50 BDAA COc1ccccc1CN1C(=O)NC(C)(C)C1=O 296332191 YBPVQAUFCTWDFL-UHFFFAOYSA-N 248.282 1.526 0 50 BDAA CCOCCCNC(=O)c1ccccc1 2735161 GYFRGPBGRPHDHJ-UHFFFAOYSA-N 207.273 1.843 0 50 BDAA CC(C)ONC(=O)[C@H]1c2c[nH]nc2CC[C@H]1C 880184425 FPMBXJRUVIIOSW-LDYMZIIASA-N 237.303 1.532 0 50 BDAA CC(C)(O)Cn1ncc2cc(F)ccc2c1=O 899357993 QBUZLLRFZWDIEL-UHFFFAOYSA-N 236.246 1.307 0 50 BDAA CCCN1CCN(c2ccnc(C)c2)CC1 185883592 SCGXSUAPQCYPAN-UHFFFAOYSA-N 219.332 1.922 0 50 BDAA COC(=O)[C@H]1CCN(c2ccccn2)C[C@H]1C 276836917 FWYXKMHRSIVDDV-MNOVXSKESA-N 234.299 1.717 0 50 BDAA CC[C@H](C(=O)OC)N(C)Cc1nc(C)cs1 170646316 HATMWCAFTZWUFU-SECBINFHSA-N 242.344 1.835 0 50 BDAA CO[C@H]1CCC[C@@H](OC(=O)CC2OCCO2)C1 225528145 LEHWNRIFLWGOFZ-VHSXEESVSA-N 244.287 1.250 0 50 BDAA Cc1cc(CNCCc2cn(C)nn2)ccc1F 585089177 ZGCXQOCOVJUPAI-UHFFFAOYSA-N 248.305 1.595 0 50 BDAA COCCN1CCc2[nH]nc(C3CC3)c2CC1 1857673984 VSSLKJPGNPVTSY-UHFFFAOYSA-N 235.331 1.334 0 50 BDAA C1COC2(CCC3(CC2)OCCO3)O1 83429 YSMVSEYPOBXSOK-UHFFFAOYSA-N 200.234 1.047 0 50 BDAA in-vitro C[C@H](NC(=O)[C@H]1C[C@H]1C(=O)O)c1ccccc1 111754255 FNTNSZPLICLPHV-INTQDDNPSA-N 233.267 1.585 0 50 BDAA CCOCCCNC(=S)NC1CC1 4702281 WEUGWRNYSFTODZ-UHFFFAOYSA-N 202.323 1.040 0 50 BDAA Cc1cc(O[C@@H](C)C(N)=O)ccc1Cl 4842237 IPGQRJOWUHHUQS-ZETCQYMHSA-N 213.664 1.901 0 50 BDAA COc1cccc2c1C[C@H](C(=O)O)CC2 5227860 VOAFGTBETRJDPU-SECBINFHSA-N 206.241 1.885 0 50 BDAA in-vitro CC(C)Oc1cccc(C(=O)Nc2nc[nH]n2)c1 18244136 BUHZFEQMHNEQAQ-UHFFFAOYSA-N 246.270 1.844 0 50 BDAA CNc1cnc(Br)cc1N 143161876 WTJXYGZHIVWLOS-UHFFFAOYSA-N 202.055 1.468 0 50 BDAA in-vitro CO[C@@H]1Cc2ccc(NC(C)=O)cc2C1 784238877 YLWBBOYRAMVTBG-GFCCVEGCSA-N 205.257 1.759 0 50 BDAA CO[C@H]1Cc2ccc(NC(C)=O)cc2C1 784238878 YLWBBOYRAMVTBG-LBPRGKRZSA-N 205.257 1.759 0 50 BDAA O=C(OC[C@@H]1CCCO1)c1ccc(O)cc1 12137851 KEGKIHXGXDHBEL-NSHDSACASA-N 222.240 1.728 0 50 BDAA COc1ccc(/C=C/C(=O)O)cc1CN(C)C 12355510 UJBHNCBRCWQMAD-FNORWQNLSA-N 235.283 1.855 0 50 BDAA CN(C)CC(=O)NCc1ccc(Cl)cc1 13323029 LRDHVIWGTARPDU-UHFFFAOYSA-N 226.707 1.518 0 50 BDAA Clc1cccc2nc(N3CCNCC3)oc12 14988076 TWCCPNKMEBWDPV-UHFFFAOYSA-N 237.690 1.891 0 50 BDAA CC(=O)NCCSC(=O)C1CCCCC1 205201806 CGDLYRNYJORDEX-UHFFFAOYSA-N 229.345 1.963 0 50 BDAA COc1cccc([C@@H](CC(=O)O)C(=O)O)c1 392950 DFRXNLZHJFZSSL-SECBINFHSA-N 224.212 1.338 0 50 BDAA in-vitro N[C@@H](Cc1cccc(C(F)(F)F)c1)C(=O)O 2170205 BURBNIPKSRJAIQ-QMMMGPOBSA-N 233.189 1.660 0 50 BDAA in-vitro CC(C)OC(=O)Cn1nnc(-c2ccccc2)n1 3174204 MHPLVIDDEXFYHV-UHFFFAOYSA-N 246.270 1.292 0 50 BDAA O=CC(=O)c1cccc(Br)c1 4204402 ANVCBQQMGRYOGJ-UHFFFAOYSA-N 213.030 1.831 0 50 BDAA in-vitro N[C@H]1CCCN(C(=O)c2ccc(F)cc2)C1 20457461 VIUSVTOXZSTKKV-NSHDSACASA-N 222.263 1.389 0 50 BDAA in-vitro O=C(CCc1cnccn1)N[C@@H]1C=CCC1 855433869 UBOOZNDZQGTCKA-SNVBAGLBSA-N 217.272 1.244 0 50 BDAA CC[C@@H](NC)c1nc(-c2ccnc(OC)c2)no1 849228105 CWIADVPOLPQCME-SECBINFHSA-N 248.286 1.811 0 50 BDAA c1ccc2c(c1)ncn2CCC1OCCO1 120107122 OYAKFLFVGZVTSK-UHFFFAOYSA-N 218.256 1.799 0 50 BDAA C[C@@H]1CCC[C@H](C(=O)NC[C@@]2(O)CCOC2)C1 252571352 XWQNRNVKIMNKSN-MDZLAQPJSA-N 241.331 1.080 0 50 BDAA C[C@H]1CN(C[C@H]2CCCCO2)C[C@@H](C)O1 180288150 GOUMEBZCQCSBQA-GRYCIOLGSA-N 213.321 1.665 0 50 BDAA Cc1ncoc1-c1noc([C@](C)(O)C2CC2)n1 896321738 SHFYCNSYGGDNKH-LLVKDONJSA-N 235.243 1.651 0 50 BDAA CCOC(=O)C(C(=O)OCC)=C1CCCC1 2172012 LAVZDVNJFVRYRZ-UHFFFAOYSA-N 226.272 1.983 0 50 BDAA COc1ccc2c(C)c(CC(=O)O)c(=O)oc2c1 4046486 HJBKLHJMBSDFCB-UHFFFAOYSA-N 248.234 1.737 0 50 BDAA biogenic NC(=O)CC[C@H]1COc2ccccc2O1 6703499 YJHDBZVBHKNODZ-QMMMGPOBSA-N 207.229 1.092 0 50 BDAA CC(=O)c1c[nH]c(C(=O)NC[C@H]2CCCO2)c1 1403997 KNPXIMPGZBNZMJ-SNVBAGLBSA-N 236.271 1.126 0 50 BDAA CN(CCO)CCC(=O)c1ccccc1 53931707 XYESNGRZFYDEPP-UHFFFAOYSA-N 207.273 1.184 0 50 BDAA CC1(C)C[C@H](NC(=O)c2ccsn2)CCO1 328600501 XWPIZUPEEGFJET-MRVPVSSYSA-N 240.328 1.831 0 50 BDAA O=C1c2ccccc2C(=O)N1CCc1cn[nH]c1 66324177 FLPXNNZKIUNNPQ-UHFFFAOYSA-N 241.250 1.248 0 50 BDAA COC(C)(C)C[C@H](C)NCCc1cnn(C)c1 128001894 DRMTWFDKFYZKEU-NSHDSACASA-N 239.363 1.756 0 50 BDAA CCOC(=O)[C@@H](O)CC(=O)c1ccccc1 2584555 HEWAMPODKFTBJZ-NSHDSACASA-N 222.240 1.183 0 50 BDAA in-vitro Nc1cc(C(=O)N[C@H]2CC[C@@H]3CCC[C@@H]32)ccn1 77554885 GODRUMKITNYWBU-DLOVCJGASA-N 245.326 1.972 0 50 BDAA CC(=O)N(C)Cc1ccc2c(c1)OCO2 33978722 JIWDGIYBLGMPRV-UHFFFAOYSA-N 207.229 1.394 0 50 BDAA CS[C@H](C)C(=O)N1CCC[C@@H]1c1ncc[nH]1 241965778 UVOKSSLMPLCHGI-RKDXNWHRSA-N 239.344 1.825 0 50 BDAA O=C1C[C@H](COC(=O)[C@@H]2C[C@H]2c2ccco2)CN1 242302086 YPKGPMIQHIXBCQ-IVZWLZJFSA-N 249.266 1.062 0 50 BDAA OCC1(CN2CCc3ccsc3C2)COC1 132718996 PMKLQJSVVMBTFP-UHFFFAOYSA-N 239.340 1.115 0 50 BDAA CC(C)Cn1c(CN)nnc1SCC1CC1 426599808 VSGAKQILAIZUBB-UHFFFAOYSA-N 240.376 1.895 0 50 BDAA C[C@@](N)(CO)Cc1ccc(Br)cc1 235387621 WMYIXIRNYLRYKD-JTQLQIEISA-N 244.132 1.701 0 50 BDAA CC(C)[C@H](NC(=O)C1CC=CC1)c1ncnn1C 299782751 JKCNTGJSEWWNDL-NSHDSACASA-N 248.330 1.595 0 50 BDAA Cc1n[nH]c(=NC(=O)Nc2cccnc2)s1 1875253095 XUVQMMJNINCIFN-UHFFFAOYSA-N 235.272 1.307 0 50 BDAA CCO[C@@]1(C)C[C@H]1NC(=O)N[C@@H]1C[C@@H]1C(F)F 888100105 KNUNFQMLGUWVHN-RFOGZPIASA-N 248.273 1.507 0 50 BDAA CC(C)(C)OC(=O)NC[C@H]1CCC[C@@H]1N 57219283 GTBJUDHXQLLKID-BDAKNGLRSA-N 214.309 1.639 0 50 BDAA in-vitro CCC(CC)(CO)CNc1cnccn1 229176876 BWELEYDNQSMVIF-UHFFFAOYSA-N 209.293 1.687 0 50 BDAA CC[C@H]1OCCC[C@H]1C(=O)Nc1cc(C)n[nH]1 277094634 BUEOSDDBZRCZFF-NXEZZACHSA-N 237.303 1.862 0 50 BDAA CN(C(=O)c1ccc(CO)c(F)c1)C1CC1 278984837 YWPYRHWDSBRTEF-UHFFFAOYSA-N 223.247 1.552 0 50 BDAA COCc1ccc(C(=O)Nc2cnns2)cc1 170603841 GMQMLZRJBHLIJA-UHFFFAOYSA-N 249.295 1.937 0 50 BDAA COc1noc(C(=O)O)c1Br 212521224 IZOLNARBAPVMQA-UHFFFAOYSA-N 221.994 1.144 0 50 BDAA CN(C)CCN(C)C(=O)c1ccccc1 71773635 PHEVAYWCEHMFME-UHFFFAOYSA-N 206.289 1.320 0 50 BDAA c1ccc2c(CN3CCOCC34CC4)n[nH]c2c1 670273176 MWQDLFFHBIXUNI-UHFFFAOYSA-N 243.310 1.928 0 50 BDAA Cc1c[nH]nc1CNC(=O)N1CCCCCC1 716792067 XLVVGVLRRXWIMX-UHFFFAOYSA-N 236.319 1.804 0 50 BDAA Cn1c(=O)n(CC[C@@H]2CCNC2)c2ccccc21 574683944 MZSSOPYLTYUXLU-NSHDSACASA-N 245.326 1.340 0 50 BDAA CN1CCC(n2ccc(Br)n2)CC1 575464148 JRCBJIRLYHDLKC-UHFFFAOYSA-N 244.136 1.912 0 50 BDAA Cc1nnc(Cc2ccc(C(=O)O)cc2)o1 118895285 BLSCKLLTGWSWNO-UHFFFAOYSA-N 218.212 1.667 0 50 BDAA CC(C)N[C@@H]1COC[C@H]1Cc1ccncc1 1704299201 NLQRFNHMGFJGJE-CHWSQXEVSA-N 220.316 1.637 0 50 BDAA CC(C)(C)OC(=O)NCC[C@@H]1CCCN1 22015291 UNANQGCDACTJPA-VIFPVBQESA-N 214.309 1.653 0 50 BDAA in-vitro COC(=O)[C@@H](N)Cc1ccc2ccccc2c1 23640481 NJPNWMZBNBROPE-ZDUSSCGKSA-N 229.279 1.883 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CCC2(CCNC2)CC1 26898315 MGHFVXFMQGQAKJ-UHFFFAOYSA-N 240.347 1.997 0 50 BDAA in-vitro C=CC(=O)N1CCC[C@H](c2ncccn2)C1 1120554265 OYUBLYFTLHFFQK-JTQLQIEISA-N 217.272 1.369 0 50 BDAA Cc1ccc(F)c(NC(=O)N(C)CCO)c1 265393958 FCYFMJIRBSKZKK-UHFFFAOYSA-N 226.251 1.590 0 50 BDAA O=c1cn[nH]c(Nc2ccccc2F)n1 12732073 MPKJZKSPUNKYDG-UHFFFAOYSA-N 206.180 1.048 0 50 BDAA Cc1cc(N2C(=O)[C@H]3C[C@H](C)CC[C@H]3C2=O)no1 12660297 CTPRSICAOYQUJR-QNSHHTMESA-N 248.282 1.909 0 50 BDAA CCOC[C@@H]1CCCN1C(=O)c1ncc[nH]1 1857683159 DOBFVBZYWSRLRJ-VIFPVBQESA-N 223.276 1.051 0 50 BDAA O=C1[C@H]2CC=CC[C@H]2C(=O)N1C[C@@H]1CCCO1 18241226 QHPIEADHRQVPCV-GARJFASQSA-N 235.283 1.117 0 50 BDAA CCOC(=O)c1c(C)nc2sccn12 32013 NSUFDDBQLKSSIN-UHFFFAOYSA-N 210.258 1.881 0 50 BDAA in-vitro CCOC(=O)c1cc2c([nH]c1=O)CCCC2=O 10339437 FFOFAQDXXXISML-UHFFFAOYSA-N 235.239 1.071 0 50 BDAA in-vitro Cc1cccc([C@H](CN)N2CCOCC2)c1 19796004 VTZFEALSICCHLT-ZDUSSCGKSA-N 220.316 1.327 0 50 BDAA in-vitro CCS(=O)(=O)c1ccc(Cl)nc1 36377888 QODYXXLKCFWFJV-UHFFFAOYSA-N 205.666 1.529 0 50 BDAA in-vitro CN(CC[C@H]1COCCO1)Cc1cscn1 1775984007 XSSCZCHKIAEEGS-NSHDSACASA-N 242.344 1.380 0 50 BDAA COc1ccc([C@@H]2CCN([C@H](C)C(=O)O)C2)cc1 265281001 XGVIDAORJAZYSY-ZYHUDNBSSA-N 249.310 1.958 0 50 BDAA O=C(c1cc(F)cc(Cl)c1)N1CC(O)C1 268851407 CGZBQZDIMQOPNI-UHFFFAOYSA-N 229.638 1.296 0 50 BDAA C[C@H]1OCC[C@@]1(O)CNC(=O)C(C)(C)C1CC1 331602738 DIFXYSOXVYPHOX-NOZJJQNGSA-N 241.331 1.079 0 50 BDAA Cc1nc2nc(N)nn2c2c1C(=O)CC(C)(C)C2 36559186 JEUWBAYJWVTPNK-UHFFFAOYSA-N 245.286 1.170 0 50 BDAA Cc1nc2sc3c(c2c2nnnn12)CCC3 81193 JWPBYVZBGPEKJB-UHFFFAOYSA-N 231.284 1.531 0 50 BDAA O=C(Cc1cccs1)NC[C@@H]1CCCO1 373151 FBBGQQWNZLUCCK-VIFPVBQESA-N 225.313 1.586 0 50 BDAA O=C(N[C@@H]1CCCCO1)c1ccccc1 398490 ACJOIWBNYDPODS-NSHDSACASA-N 205.257 1.943 0 50 BDAA CCOC(=O)CC(=O)Cc1cccc(OC)c1 2518209 KBNNDJXTUQSJOF-UHFFFAOYSA-N 236.267 1.760 0 50 BDAA COc1ccccc1C1(O)CCNCC1 2545021 RQKOZXQKXHODOQ-UHFFFAOYSA-N 207.273 1.266 0 50 BDAA CSc1nc(NN)c2ccccc2n1 6850448 GKXPZQHDHQSGCO-UHFFFAOYSA-N 206.274 1.637 0 50 BDAA CC(C)Oc1ccc(C[C@H]2CC(=O)NC2=O)cc1 100652084 FEWBZKVFSILBEN-NSHDSACASA-N 247.294 1.679 0 50 BDAA biogenic Cc1ccc(CNCCC2(C)OCCO2)o1 135002545 VUMAGRBKZYVZNO-UHFFFAOYSA-N 225.288 1.831 0 50 BDAA Cc1ncc(C(=O)O)c(C(F)(F)F)n1 20443227 BECLGVAKEOAIAW-UHFFFAOYSA-N 206.123 1.502 0 50 BDAA O=C(COc1ccccc1F)N1CCCO1 125348437 RZLNPMVQDMGHII-UHFFFAOYSA-N 225.219 1.368 0 50 BDAA CC[C@H](Nc1cc(OC)ncn1)c1cnn(C)c1 65527025 CGVMFOUMASDPRZ-JTQLQIEISA-N 247.302 1.782 0 50 BDAA CCCC[C@@H]1C=CCN1C(=O)c1ccc(=O)[nH]c1 67955730 MOPGUDALMZBMNQ-GFCCVEGCSA-N 246.310 1.946 0 50 BDAA Cc1cc(C(=O)NCC(=O)O)nc2ccccc12 154274317 SUOQVWWOAYYUQC-UHFFFAOYSA-N 244.250 1.358 0 50 BDAA N[C@@H]1CCCN(C(=O)/C=C/c2cccc(F)c2)C1 158403554 QYRKYICMJUBENM-KTRBRXNASA-N 248.301 1.789 0 50 BDAA CC1(C)NC(=O)[C@@H](C(Cl)(Cl)Cl)O1 71773019 LHDKRDIYLNDUIA-VKHMYHEASA-N 232.494 1.608 0 50 BDAA CCOCCCC(=O)N1CC[C@@H](OC)C[C@@H]1C 241124185 JGDNUXMUKMCXHF-NWDGAFQWSA-N 243.347 1.829 0 50 BDAA CS(=O)(=O)Nc1ccc(C(=O)O)c(Cl)c1 42417429 JJPZWTSCHWHTEH-UHFFFAOYSA-N 249.675 1.410 0 50 BDAA O=C(O)[C@@H]1CCC[C@@H](Br)C1=O 139202013 AUQWJFMEDWJXNT-RFZPGFLSSA-N 221.050 1.204 0 50 BDAA Nc1cc(C(F)(F)F)cnc1CC(=O)O 238617366 CZOVJUCUNUMWSR-UHFFFAOYSA-N 220.150 1.310 0 50 BDAA c1ccc2sc(NNC3=NCCN3)nc2c1 96027901 RPJWRZGVWFVNOA-UHFFFAOYSA-N 233.300 1.172 0 50 BDAA CCN(Cc1nc(C)cs1)[C@H]1COC[C@@H]1O 252482653 DLRCBLDCYBYJRE-UWVGGRQHSA-N 242.344 1.033 0 50 BDAA c1ccc(CN2CCN([C@H]3CCCN3)CC2)cc1 601013349 NTYIEWSFWJIQFQ-HNNXBMFYSA-N 245.370 1.514 0 50 BDAA CCCNC(=O)[C@H](O)CCc1ccccc1 270723371 DSUAXAJAGBKHDM-GFCCVEGCSA-N 221.300 1.506 0 50 BDAA COCCNC(=O)[C@H](C)n1cnc2ccccc21 65394287 DSGXVXVLFALXGZ-JTQLQIEISA-N 247.298 1.360 0 50 BDAA CCC(=O)NCC1(C(F)(F)F)CCNCC1 685949142 LIQWYSOELUTVRN-UHFFFAOYSA-N 238.253 1.445 0 50 BDAA C=CC(=O)N[C@@H]1CC[C@H](CO)C(C)(C)[C@H]1C 1875376120 MROHWDROFBDJAK-HBNTYKKESA-N 225.332 1.722 0 50 BDAA Cc1nocc1NCc1cnn2c1CCC2 952847893 HMRYXHXAWXOXPD-UHFFFAOYSA-N 218.260 1.738 0 50 BDAA CC(=O)NCCc1cc(C(F)(F)F)co1 1875290203 FSIINAUJUWJJMG-UHFFFAOYSA-N 221.178 1.977 0 50 BDAA C=CC(=O)N1CCC[C@H]([C@@H](O)C(F)(F)F)C1 1776003382 MIGJSKUAKKVIRM-IONNQARKSA-N 237.221 1.334 0 50 BDAA C[C@@H](NC(=O)c1cc(C2CC2)no1)c1ncon1 281881514 GEJZFQGOMNVHOH-ZCFIWIBFSA-N 248.242 1.426 0 50 BDAA C[C@H](Cc1ccccc1F)NCc1ncnn1C 188095366 INDKRQOSAZPUPV-SNVBAGLBSA-N 248.305 1.675 0 50 BDAA C[C@H]1OCCC[C@H]1C(=O)N(C)c1cccnc1 191643022 NAFJFJWJWJNOLN-ZYHUDNBSSA-N 234.299 1.860 0 50 BDAA Cc1c(CN(C)CCc2nccn2C)cnn1C 1506428168 XSQSWKMLNBEKMO-UHFFFAOYSA-N 247.346 1.137 0 50 BDAA CCc1nccn1C[C@@H](C)NCCn1cccn1 1506409068 FRHRLJLEVRUQFH-GFCCVEGCSA-N 247.346 1.320 0 50 BDAA COC(=O)[C@@H]1CCc2nnc(-c3ccoc3)n2C1 601045261 UPXLDRFWMYCTRB-MRVPVSSYSA-N 247.254 1.274 0 50 BDAA CNC(=O)c1ccccc1Br 173185 FKVCJQNPXXXZIE-UHFFFAOYSA-N 214.062 1.809 0 50 BDAA in-vitro NC[C@H](O)c1ccc(C(F)(F)F)cc1 2554007 VRYRZCFIBXSFEN-QMMMGPOBSA-N 205.179 1.698 0 50 BDAA in-vitro NC(=O)COc1cccc2ccccc12 2559922 DEZGTCIAWFYNLJ-UHFFFAOYSA-N 201.225 1.704 0 50 BDAA in-vitro CCN(C[C@H]1CCCO1)C(=O)NCCCF 126504541 OJCKZOWGRBJSCS-SNVBAGLBSA-N 232.299 1.557 0 50 BDAA O=C(c1cccs1)N1C[C@@H](F)C[C@H]1CO 334433533 MQWAPFMRYINJGY-YUMQZZPRSA-N 229.276 1.293 0 50 BDAA CC(C)(C)OC(=O)N(CCO)CCC#N 140747271 UNMGNPSVWSXIHW-UHFFFAOYSA-N 214.265 1.129 0 50 BDAA CC(=O)c1c(C)nc(N2CCOCC2)nc1C 13640214 UCEPWQMTIODXMP-UHFFFAOYSA-N 235.287 1.133 0 50 BDAA c1ccc2[nH]c(N3CCOCC3)nc2c1 94717 DYERGUDBIQHVKO-UHFFFAOYSA-N 203.245 1.400 0 50 BDAA in-vitro Nc1nc2ccc(CCC(=O)O)cc2s1 911943 PMKXQVFLMAHCTC-UHFFFAOYSA-N 222.269 1.896 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CCNCC1(C)C 21985854 DVMUNQAGXAMHOR-UHFFFAOYSA-N 214.309 1.605 0 50 BDAA in-vitro CC(C)(C)C(C)(C)NC(=O)[C@@H]1CNC(=O)C1 309420327 XVXMWHWEFQVOHZ-QMMMGPOBSA-N 226.320 1.063 0 50 BDAA NC(=O)[C@@H]1CCN(C[C@@H]2C[C@H]2c2ccccc2)C1 361285450 CTKZHCHATGQJON-RDBSUJKOSA-N 244.338 1.597 0 50 BDAA C[C@H]1CNCCC12CN(C(=O)OC(C)(C)C)C2 575440825 JOLHQICFIFKJQI-JTQLQIEISA-N 240.347 1.853 0 50 BDAA CN(C)Cc1cn(-c2ccc3nc[nH]c3c2)nn1 2325791750 GWAZFCKWXLQYPS-UHFFFAOYSA-N 242.286 1.205 0 50 BDAA CCn1ccnc1[C@H](O)c1cccc(OC)c1 170026 CFCGUCORRSEWOX-GFCCVEGCSA-N 232.283 1.993 0 50 BDAA O=C(O)CCc1cccc(CCC(=O)O)c1 2163727 DIVRAHZSTAIUNB-UHFFFAOYSA-N 222.240 1.721 0 50 BDAA biogenic,in-vitro C[C@@H]1[C@H](C(=O)O)C[C@H](C(=O)O)C1(C)C 3995846 VWSICSGXUBUSMN-FSDSQADBSA-N 200.234 1.454 0 50 BDAA COc1ccc(F)cc1-c1cc(N)n[nH]1 4234680 FHPYHIPDKLZGJW-UHFFFAOYSA-N 207.208 1.807 0 50 BDAA CN(C)C[C@H](O)[C@H]1CCOC(C)(C)C1 4697679 JIWIONXENNGZDF-UWVGGRQHSA-N 201.310 1.114 0 50 BDAA biogenic Cn1c(=O)[nH]c2c3c(sc2c1=O)CCCC3 9136611 SOEIUGSSXWLFPO-UHFFFAOYSA-N 236.296 1.167 0 50 BDAA CC(C)c1noc(N[C@H]2C[C@H]3CC[C@H]2O3)n1 110680673 KVDAYCBYXXWUME-HRDYMLBCSA-N 223.276 1.925 0 50 BDAA CCN1CCC(N2CCN(CC)CC2)CC1 22455693 MBHXNBGFVYWLML-UHFFFAOYSA-N 225.380 1.108 0 50 BDAA CC(C)c1cnn2c(O)nc(=S)[nH]c12 306707356 RGISLMSLBUBTKY-UHFFFAOYSA-N 210.262 1.616 0 50 BDAA CCc1onc(-c2cn(C)nc2C)c1C(=O)O 128910738 NIISNYYSKJYEBN-UHFFFAOYSA-N 235.243 1.644 0 50 BDAA CCN[C@@H](C)Cc1ccc2c(c1)OCO2 441 PVXVWWANJIWJOO-VIFPVBQESA-N 207.273 1.956 0 50 BDAA biogenic,in-man CN(Cc1ccccc1)c1nnc(N)s1 3913691 CTQCLNBVYPTZLZ-UHFFFAOYSA-N 220.301 1.757 0 50 BDAA C[C@@H](Nc1c[nH]c(=O)[nH]c1=O)c1ccccc1 4487878 PVIKSBZFUSEAMF-MRVPVSSYSA-N 231.255 1.236 0 50 BDAA CN(/C=C1/SC(=O)NC1=O)c1ccccc1 33546492 RLZLBRZMAJUSLQ-VQHVLOKHSA-N 234.280 1.947 0 50 BDAA Cc1ccc(C(=O)N[C@H](C)C(C)(F)F)nn1 335192483 SNPYJXJIGSJQNG-SSDOTTSWSA-N 229.230 1.559 0 50 BDAA COc1cc(C(=O)O)cnc1C(F)(F)F 238361336 CPBXURSMPCIIDE-UHFFFAOYSA-N 221.134 1.807 0 50 BDAA Cc1cnn(CC(=O)N[C@H]2CC[C@@H](F)C2)c1 335982763 BSVILALCHYNRPZ-ZJUUUORDSA-N 225.267 1.198 0 50 BDAA NCC1(c2cccc(Br)c2)COC1 76686663 ZBKMGNNTWDLXER-UHFFFAOYSA-N 242.116 1.676 0 50 BDAA CC(=O)c1ccc2c(c1)NC(=O)CS2 41581409 XAZBRXLFKCEBGC-UHFFFAOYSA-N 207.254 1.933 0 50 BDAA O=C(CCc1cccnc1)N[C@H]1C[C@@H]2OCC[C@H]12 222403174 PQMQEZBIGNHBKM-AGIUHOORSA-N 246.310 1.308 0 50 BDAA CO[C@H]1CC[C@@H](C(=O)N2CC(OC(F)F)C2)C1 613765873 LQXKFUYVUAPTJN-SFYZADRCSA-N 249.257 1.252 0 50 BDAA COc1nc(-c2ccc3c(c2)OCCO3)nn1C 426443075 CMZMEPFHZSHNIO-UHFFFAOYSA-N 247.254 1.262 0 50 BDAA O=c1oc2cc(F)ccc2n1C1CCNCC1 98213416 HYBLJIOWOKBPRA-UHFFFAOYSA-N 236.246 1.658 0 50 BDAA O=C(O)[C@@H]1CCN(C(=O)/C=C/c2ccccn2)C1 237951851 CQIFKIJAYCFZQA-ORAHPGNNSA-N 246.266 1.028 0 50 BDAA CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](N)[C@H]1CC2 238790020 LJSMXQVRQBFKNF-OPRDCNLKSA-N 226.320 1.876 0 50 BDAA CCc1cnc(N)nc1N(C)Cc1nc(C)c[nH]1 95371219 IUIGDEMEYDLFPO-UHFFFAOYSA-N 246.318 1.289 0 50 BDAA O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1C1CCCC1 238900779 JXFCGNHRVPBFJL-GAIPPQHRSA-N 231.295 1.736 0 50 BDAA CC[C@@H](CO)NCc1cc(C)ccc1F 164103672 RASMUIRJIOFSCR-NSHDSACASA-N 211.280 1.995 0 50 BDAA NC(=O)c1ccc(F)c(F)c1Br 263623754 KLQUOLVEBDQILD-UHFFFAOYSA-N 236.015 1.826 0 50 BDAA c1csc(O[C@H]2C[C@@H]3CC[C@H](C2)N3)n1 263625101 WSZMESVHFZZJOG-AYMMMOKOSA-N 210.302 1.805 0 50 BDAA O=C(NCC1(Cn2ccnc2)CC1)C1CC=CC1 534632397 AJXVXUCAERUXIW-UHFFFAOYSA-N 245.326 1.746 0 50 BDAA O=C(COc1ccc(F)cc1F)N1CCCC1 1054787 UODCKTNJJGPMGL-UHFFFAOYSA-N 241.237 1.966 0 50 BDAA Cc1c(C(=O)N2CCN(C)[C@H](C)C2)ccn1C 584892775 UKFHMUQTSRACEH-SNVBAGLBSA-N 235.331 1.110 0 50 BDAA CC(C)c1cnc(N2CC[C@@H](CN(C)C)C2)nc1 670455118 ZKZRHHGEJQADCA-LBPRGKRZSA-N 248.374 1.988 0 50 BDAA Cn1cnnc1-c1ncc(Br)cn1 888082319 HSNKTOAKFWNUTA-UHFFFAOYSA-N 240.064 1.035 0 50 BDAA O=C(CN1C[C@H]2CC[C@@H](C2)C1)Nc1cccnn1 1334735125 ASUOUPSFRNRIOD-QWRGUYRKSA-N 246.314 1.147 0 50 BDAA O=S(=O)(Cc1ccccc1)C1CCNCC1 58256073 LYQYKUWCEFIIAZ-UHFFFAOYSA-N 239.340 1.353 0 50 BDAA in-vitro O=Cc1ccc(N2CC(C(=O)O)C2)cc1 85210097 JBVARJKZZNPSDV-UHFFFAOYSA-N 205.213 1.020 0 50 BDAA in-vitro COC(=O)[C@@H]1C[C@@H]1NC(=O)OC(C)(C)C 91252266 JYDFYTQQOAHATE-RQJHMYQMSA-N 215.249 1.073 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1C[C@H]2NCCC[C@H]21 91302530 FDFLOMHRKLYFOT-RKDXNWHRSA-N 212.293 1.358 0 50 BDAA in-vitro C=CC(=O)NC[C@@]1(C)OCCc2sccc21 585122687 DTVPEODCPJEJSI-GFCCVEGCSA-N 237.324 1.838 0 50 BDAA O=C(O)CNC(=O)c1cccn1C1CCCC1 190529039 KTDGSBANTLFQQU-UHFFFAOYSA-N 236.271 1.418 0 50 BDAA Cc1cc[nH]c1C(=O)OC[C@@H]1CCCOC1 797908157 FJBWGEJAWAKJSE-SNVBAGLBSA-N 223.272 1.907 0 50 BDAA NC(=O)Cn1cc(C(=O)C2CC2)c2ccccc21 578897 NVMCQPCULUKWGT-UHFFFAOYSA-N 242.278 1.719 0 50 BDAA O=C(O)/C=C/C(=O)Nc1ccccc1Cl 53881 YZGAQJUBGHWISG-AATRIKPKSA-N 225.631 1.919 0 50 BDAA in-vitro O=C(O)CCNc1ncnc2ccccc12 118552 PQPGVNNBHZWUBV-UHFFFAOYSA-N 217.228 1.516 0 50 BDAA in-vitro CCc1nn(C)c(NC(=O)c2ccnn2C)c1C 1529119233 FGCRJWVSGKYNHW-UHFFFAOYSA-N 247.302 1.277 0 50 BDAA O=C(O)c1cc(-c2ccccc2F)[nH]n1 6849555 DAFWBGVQDOZAQL-UHFFFAOYSA-N 206.176 1.914 0 50 BDAA in-vitro C[C@H]1CN([C@H](CN)c2cccs2)CCO1 238854531 OFMFEVBNWWMEFZ-VHSXEESVSA-N 226.345 1.469 0 50 BDAA in-vitro O=C(O)[C@H]1CCN(Cc2ccsc2)C[C@H]1O 1704326575 HSTYEOAPEDSNGY-VHSXEESVSA-N 241.312 1.016 0 50 BDAA O=C(OCC1CC1)N1CC(O)(C(F)(F)F)C1 1616030867 GRXGDEIIHROPSD-UHFFFAOYSA-N 239.193 1.142 0 50 BDAA CC(C)(C)OC(=O)Nc1cc(CO)ccn1 26896417 WWIMVFCGNYLUMJ-UHFFFAOYSA-N 224.260 1.921 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1[C@H](CO)C[C@@]2(C)C[C@@H]12 217644921 IGPQGEGCVGXHSS-SBMIAAHKSA-N 227.304 1.767 0 50 BDAA Cc1noc(C)c1C(=O)NC[C@H]1CCCO1 13331172 VWQWOPMRETXIKV-SECBINFHSA-N 224.260 1.200 0 50 BDAA CC(=O)c1nc(C(C)=O)n([C@@H]2CCCCO2)n1 2518970 BPHDGAIXUMOZRD-VIFPVBQESA-N 237.259 1.382 0 50 BDAA COC(=O)[C@H]1CCC[C@@H](C(=O)OC)C1 5997247 BZUOYGUOKMUSPA-OCAPTIKFSA-N 200.234 1.139 0 50 BDAA in-vitro C[C@H](O)Cc1cn(CCc2ccc(F)cc2)nn1 1875282274 VWQFVIDCKCMOMC-JTQLQIEISA-N 249.289 1.583 0 50 BDAA C=CC(=O)N[C@@H]1CCCN(c2ccc(C)nn2)C1 848978887 ADAFQEDQHDLSKG-LLVKDONJSA-N 246.314 1.056 0 50 BDAA C[C@H](NS(=O)(=O)N(C)C)c1ccccc1 30546 WSDKUCKRGIMJEX-VIFPVBQESA-N 228.317 1.144 0 50 BDAA CCO[C@@H]1OC(=O)c2c1ccc(OC)c2OC 62002 NYDJHDGSNJNFFF-GFCCVEGCSA-N 238.239 1.909 0 50 BDAA CC1(C)c2ccccc2C(C)(C)[C@@H](O)[C@@H]1O 392965 BQJZVDXYYPCPOA-RYUDHWBXSA-N 220.312 1.977 0 50 BDAA NC(=O)NOCc1ccc(Cl)cc1 1607219 ZIQNKRKCQCKDHW-UHFFFAOYSA-N 200.625 1.440 0 50 BDAA CCC[C@H]1[C@@H]2CNC[C@@H](C2)[C@@H]2CCCC(=O)N12 2356157290 IUZJOKWPCNUDHD-RNJOBUHISA-N 236.359 1.776 0 50 BDAA Cc1cccc(O[C@@H]2CCS(=O)(=O)C2)c1 4791389 ZKRXKHFSPLYTON-LLVKDONJSA-N 226.297 1.561 0 50 BDAA O=C1S/C(=C\c2cccs2)C(=O)N1CO 4955925 GIFWAEOTCKRVPA-DAXSKMNVSA-N 241.293 1.734 0 50 BDAA Cc1cccc(CC(=O)N2CCN(C)CC2)c1 20408053 PTVJDHHEJBPZNY-UHFFFAOYSA-N 232.327 1.312 0 50 BDAA Cc1nc2[nH]c(-c3ccccc3)cc(=O)n2n1 100943246 YKDLBIFFWPSAIV-UHFFFAOYSA-N 226.239 1.393 0 50 BDAA c1cncc(CN[C@@H]2CN3CCC2CC3)c1 23094273 XZATXEKZESYHKS-CYBMUJFWSA-N 217.316 1.265 0 50 BDAA Cc1ccn(CCC(=O)Nc2ccon2)n1 2781906 YPFIUPSJNYVGBP-UHFFFAOYSA-N 220.232 1.208 0 50 BDAA C[C@H]1C[C@H](c2ccc(F)cc2)CN1C(=O)CN 237572114 AOLYASDGYQUFIV-ONGXEEELSA-N 236.290 1.489 0 50 BDAA CCc1ncnc(N2CC3(CC3)C2)c1F 334794271 XQHOKIOPIWETCQ-UHFFFAOYSA-N 207.252 1.778 0 50 BDAA C[C@H]1[C@@H](c2ccccc2)OC(=O)C(=O)N1C 38363892 APLZFAOVXIKLKF-WPRPVWTQSA-N 219.240 1.131 0 50 BDAA C[C@H](C(=O)Nc1cnns1)C(F)(F)F 335690497 KDVWLMKYCMOACR-GSVOUGTGSA-N 225.195 1.675 0 50 BDAA C[C@@H]1OCCC[C@@H]1C(=O)NCc1cccn1C 335848300 WXTIDUBKSHVUOF-JQWIXIFHSA-N 236.315 1.456 0 50 BDAA CCOC(=O)[C@@H](C)N1C[C@H](C)O[C@H](C)C1 34926215 VRPVHBYXXVIEBV-KXUCPTDWSA-N 215.293 1.047 0 50 BDAA CC[C@H](NS(C)(=O)=O)c1ccccc1C 72119153 BXPWEFZELHKAAG-NSHDSACASA-N 227.329 1.995 0 50 BDAA CC[C@@H](N)C1CN(C(=O)OC(C)(C)C)C1 214564216 IQABHQNNJFMISW-SECBINFHSA-N 214.309 1.591 0 50 BDAA C[C@@H](CN(C)c1noc(C(C)(C)C)n1)C(=O)O 263566891 XAAUKHNRVRSBLY-ZETCQYMHSA-N 241.291 1.524 0 50 BDAA Cc1c(NC(=O)C[C@@H]2CCCOC2)cnn1C 193509399 KANBFNZBOYCNGD-JTQLQIEISA-N 237.303 1.484 0 50 BDAA CCOC(=O)[C@@H](CO)Cc1ccccc1 142071479 OBMFDJXMVDATQK-LLVKDONJSA-N 208.257 1.401 0 50 BDAA O=C(O)c1nc(C2CC2)ncc1Br 90225797 OZBCWWVNZKSSDG-UHFFFAOYSA-N 243.060 1.815 0 50 BDAA C[C@@H]1CN(CCC(=O)O)CC[C@@]1(O)C1CCC1 91625426 IDVJZMSKSTUGLP-MFKMUULPSA-N 241.331 1.334 0 50 BDAA O=C(CN1CCCC1)NCC[C@H]1CCCOC1 534656854 LHJIRCUTTMQVIE-GFCCVEGCSA-N 240.347 1.015 0 50 BDAA COc1ccc(C(F)(F)C(=O)O)cn1 393809486 BNTCVKNJNASDTE-UHFFFAOYSA-N 203.144 1.267 0 50 BDAA COC(=O)[C@@H]1C[C@@H](N)CC[C@@H]1C(F)(F)F 725359338 OEWVCMJXNWDBHV-XVMARJQXSA-N 225.210 1.465 0 50 BDAA CSCCc1nc([C@@H]2CCCCN2C)n[nH]1 670447671 BJJHYRYLRQJAMY-VIFPVBQESA-N 240.376 1.867 0 50 BDAA Cc1n[nH]cc1-c1ccc(N[C@@H](C)CO)nc1 1875268780 PSMZRAMYACWNJO-QMMMGPOBSA-N 232.287 1.573 0 50 BDAA CCCN1CCCN(Cc2cnc(C)cn2)CC1 1506399749 QEQXJIAJAMIWEL-UHFFFAOYSA-N 248.374 1.703 0 50 BDAA C[C@H](NC(=O)[C@H](C)C1CC1)c1nn(C)cc1O 1304545295 QKVVCCOUFOKFJB-SFYZADRCSA-N 237.303 1.349 0 50 BDAA CC(C)(C)OC(=O)N1CC2(CCNC2)C1 49581921 UJIOQJJFPYXAEM-UHFFFAOYSA-N 212.293 1.217 0 50 BDAA in-vitro CCOC(=O)[C@H]1CCCN1C(=O)OC(C)(C)C 38885444 IBCLKOLOJLBQDZ-SECBINFHSA-N 243.303 1.949 0 50 BDAA in-vitro C[C@@H]1CCNC[C@@H]1CNC(=O)OC(C)(C)C 84237604 RNFPBXPQIJEINV-NXEZZACHSA-N 228.336 1.757 0 50 BDAA in-vitro CCn1cncc1CN1C[C@@H](O)CC[C@@H]1C 399250619 MJTVQCUOPGUHNE-JQWIXIFHSA-N 223.320 1.248 0 50 BDAA COC(=O)NC1(CCC(=O)O)CCCCC1 1598881511 ANPDBMXEYPNPMH-UHFFFAOYSA-N 229.276 1.910 0 50 BDAA CNC(=O)Cn1ccnc1-c1ccc(C)s1 1875246509 AHUSYMZXJQTTOF-UHFFFAOYSA-N 235.312 1.666 0 50 BDAA CCO[C@H](C)C(=O)Nc1cccc(C(=O)O)c1 236914055 SRMXBVKFPUXBFG-MRVPVSSYSA-N 237.255 1.748 0 50 BDAA COC(=O)[C@H](N[C@@H]1CC[C@H](C)[C@@H](C)C1)[C@@H](C)O 241401163 NBQKIPKEPMTKNT-PREPNJAASA-N 243.347 1.323 0 50 BDAA O=C(O)C1CCN(Cc2ccco2)CC1 16124613 IODLAFGCWHHWTO-UHFFFAOYSA-N 209.245 1.576 0 50 BDAA in-vitro CC[C@@]12C[C@H]1CN(C(=O)c1n[nH]c3c1CCC3)C2 1772808163 HLOPUGSXRASPPF-XPTSAGLGSA-N 245.326 1.771 0 50 BDAA O=C(O)[C@H]1CC[C@@H](C(=O)O)c2ccccc21 5121028 WDFBLFTVCQEYEB-AOOOYVTPSA-N 220.224 1.817 0 50 BDAA c1cnc2[nH]c([C@@H]3CNCCO3)cc2c1 19686705 OSIZYSXZNDMXDX-JTQLQIEISA-N 203.245 1.224 0 50 BDAA Cc1cnc(CNC(=O)c2ccoc2)cn1 1857691569 QJWVUZRJTLRDOE-UHFFFAOYSA-N 217.228 1.308 0 50 BDAA NS(=O)(=O)c1ccc(N2CCCCC2)cc1 151759 ZVFUVTSBLLDOHJ-UHFFFAOYSA-N 240.328 1.324 0 50 BDAA in-vitro Cc1nn(C[C@H](C)C(=O)O)c(C)c1Cl 2537609 BAKDQYHGSMTKMU-YFKPBYRVSA-N 216.668 1.874 0 50 BDAA in-vitro O=C1CC2(CCNCC2)Oc2ccc(F)cc21 2524476 VIDRCVJKHNBSPC-UHFFFAOYSA-N 235.258 1.913 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CCC[C@@H]1C(N)=S 14806774 KPAOKCBKJXBXNI-SSDOTTSWSA-N 230.333 1.672 0 50 BDAA in-vitro CC(C)CN(CC(=O)O)C(=O)[C@@H]1C[C@H]1C1CC1 236673795 RYHUPMCDMVULLF-WDEREUQCSA-N 239.315 1.602 0 50 BDAA CN1CCC(N(C)CCC[C@H]2CCCO2)CC1 32547753 ABWYYHOOAAJGIN-AWEZNQCLSA-N 240.391 1.972 0 50 BDAA Cc1ccc(CCNC(=O)CCc2cn[nH]c2)o1 629948616 JLUINOSVQYDRLP-UHFFFAOYSA-N 247.298 1.603 0 50 BDAA CC1(C(=N)O)CN(Cc2ccncc2F)C1 335394723 HWGZLDCPVDWTFN-UHFFFAOYSA-N 223.251 1.578 0 50 BDAA O=C(OC1CC1)c1csc2nccn12 2325769402 NGXHNGDYIZZGCJ-UHFFFAOYSA-N 208.242 1.715 0 50 BDAA O=C(OCCO)c1ccc(O)c(Cl)c1 2028408 FDMCADKIHAADLZ-UHFFFAOYSA-N 216.620 1.195 0 50 BDAA CN(C)c1cnnc(Br)c1 146933297 OUIQNUOIYVJKPU-UHFFFAOYSA-N 202.055 1.305 0 50 BDAA Cc1[nH]nc2c1CC[C@@H](NC(=O)C1CC1)C2 2325790454 MMOZCZFHRYBXLU-SECBINFHSA-N 219.288 1.102 0 50 BDAA O=c1[nH]ccn2ncc(-c3cccc(CO)c3)c12 2325839323 PQRITHQZUJQRJX-UHFFFAOYSA-N 241.250 1.182 0 50 BDAA O[C@@H]1CSc2nc3ccccc3n2C1 115706 BLOJMWLHCBDQHM-ZETCQYMHSA-N 206.270 1.503 0 50 BDAA CCOC(=O)/C=C/C(=O)Nc1nccs1 2643608 XEPOQFCTWLPJAU-ONEGZZNKSA-N 226.257 1.201 0 50 BDAA Cc1ccc(N[C@H]2SC(=O)NC2=O)cc1 3865883 KAWARGVFKZRXJI-VIFPVBQESA-N 222.269 1.716 0 50 BDAA O=C(OCc1ccccc1)N1CCNCC1 4977160 CTOUWUYDDUSBQE-UHFFFAOYSA-N 220.272 1.228 0 50 BDAA CN(C)CCN(C)C[C@H]1C[C@H]2C=C[C@H]1C2 100418482 GHRVLKSXCNMHCF-RWMBFGLXSA-N 208.349 1.692 0 50 BDAA Cn1cc2c(Cl)nc(Cl)nc2n1 117960732 QLHBOALBAOKBJV-UHFFFAOYSA-N 203.032 1.670 0 50 BDAA COc1cccc2c(N)c(C(=O)O)cnc12 26463086 UQCXQCSUKAOKBP-UHFFFAOYSA-N 218.212 1.524 0 50 BDAA O=C(O)c1ncccc1-c1ccc(CO)cc1 65347316 DKNNEDTUDAFYKL-UHFFFAOYSA-N 229.235 1.939 0 50 BDAA CC(C)(C)OC(=O)N1CCC(C(=O)O)CC1 57562 JWOHBPPVVDQMKB-UHFFFAOYSA-N 229.276 1.718 0 50 BDAA biogenic,in-vitro COC(=O)CCSc1cc(Cl)nc(N)n1 1398023 VQQABAJFCOYXSX-UHFFFAOYSA-N 247.707 1.367 0 50 BDAA CN(C)C(=O)N1CC[C@@H](Oc2ccncc2)C1 127541406 AJFIBYCSZMJQMW-LLVKDONJSA-N 235.287 1.216 0 50 BDAA COc1ccc([C@H]2CCCN2CC(=O)O)cc1 237277068 QQXMNNDGRWTNNK-GFCCVEGCSA-N 235.283 1.917 0 50 BDAA CC(C)c1nnc([C@H](C)NC(=O)c2cn[nH]c2)o1 216541995 RBFAYVPOTRZMGE-ZETCQYMHSA-N 249.274 1.407 0 50 BDAA CNC(=O)CCN1CC[C@H](C)C(F)(F)C1 335713755 GIHTWYGLUAXVQI-QMMMGPOBSA-N 220.263 1.100 0 50 BDAA CC[C@@H](C)OCC(=O)N1CC[C@@H](SC)C1 452562854 WSNZLBSRYKLYEC-NXEZZACHSA-N 231.361 1.765 0 50 BDAA CSc1ccc(OCCNC(C)=O)cc1 40546456 RYMSOHCEYXHXMT-UHFFFAOYSA-N 225.313 1.923 0 50 BDAA FC(F)(F)Cc1nnc([C@@H]2CCCCN2)o1 225494036 AQHSMKLLCCFRAM-LURJTMIESA-N 235.209 1.989 0 50 BDAA C=CC(=O)NCCCCCC(=O)OCC 197341477 ACVYIWNUDMDVTE-UHFFFAOYSA-N 213.277 1.412 0 50 BDAA CSc1ccccc1-c1nnc(S)n1N 40450068 DFNYHGISWLKFQH-UHFFFAOYSA-N 238.341 1.670 0 50 BDAA COC[C@@H]1CCN(C(=O)Cc2cccs2)C1 222985380 WYLIGNJOJAICLC-SNVBAGLBSA-N 239.340 1.786 0 50 BDAA COC(=O)[C@@H]1CN(C)C[C@H]1c1ccccc1 197244892 VNJDWHIKXSJJGX-NWDGAFQWSA-N 219.284 1.505 0 50 BDAA CC(=O)N1c2ccccc2[C@H]2CNCC[C@H]21 238061947 VCHMFUOHDGZSMX-DGCLKSJQSA-N 216.284 1.499 0 50 BDAA O=C1NCCS[C@H]1c1ccc(F)cc1 261507543 JRSUYHOXEXEDLL-VIFPVBQESA-N 211.261 1.730 0 50 BDAA N[C@H](CO)C(=O)NCCC1CCCCCCC1 828793333 FPNXGOCACCNRID-GFCCVEGCSA-N 242.363 1.173 0 50 BDAA CNC(=O)c1c(-c2ccccc2)n[nH]c1C 1857686994 MDXBRNSXMDECOR-UHFFFAOYSA-N 215.256 1.745 0 50 BDAA CC(C)(O)Cn1ncnc1CCc1cccnc1 670463554 OIQNBZIYFAREEM-UHFFFAOYSA-N 246.314 1.229 0 50 BDAA C=CC(=O)NCCc1ccc(N2CCC2)nc1 1875370291 JIFWIXIIIZPYTM-UHFFFAOYSA-N 231.299 1.136 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@@H]2CCNC[C@@H]21 71373404 KFOSBANHALBORK-UWVGGRQHSA-N 226.320 1.605 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1C[C@H]2CNCC[C@@H]21 57219107 WWQRKRDWYBRFAA-BDAKNGLRSA-N 212.293 1.215 0 50 BDAA in-vitro CC[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1N 82370885 ZFUJATNIGNCUKO-IUCAKERBSA-N 214.309 1.591 0 50 BDAA in-vitro COC(=O)c1ccc(N2CCCC2=O)c(C)c1 85210085 BSFMQXXDLRVIPF-UHFFFAOYSA-N 233.267 1.908 0 50 BDAA in-vitro CO[C@@H]1CN(C(=O)c2ccoc2)CC[C@H]1C 188033586 HNILGEFSCKXUIT-MWLCHTKSSA-N 223.272 1.777 0 50 BDAA COc1nc(C)cc(NC[C@@]2(C)CCOC2)n1 680621770 JZRIETHOOBJEOR-GFCCVEGCSA-N 237.303 1.632 0 50 BDAA O=C(O)/C=C/C(=O)Nc1ccc(F)cc1 53889 NRDZVHHPNZDWRA-AATRIKPKSA-N 209.176 1.405 0 50 BDAA in-vitro CC(C)C(=O)Nc1nc(CC(=O)O)cs1 11638415 QNOOLSWNJYOGJF-UHFFFAOYSA-N 228.273 1.365 0 50 BDAA in-vitro CCO[C@@H]1CCCN(C(=O)[C@H]2CCC[C@H]2N)C1 250524777 QQWJPRVNTDSSPR-GRYCIOLGSA-N 240.347 1.141 0 50 BDAA CN(C(=O)OC(C)(C)C)C1CC(C(=O)O)C1 261508059 PHNDFCGTUWXBMI-UHFFFAOYSA-N 229.276 1.717 0 50 BDAA in-vitro Cc1cccc(Oc2cnc(=O)[nH]c2)c1 17120697 HJQILFPVRNHTIG-UHFFFAOYSA-N 202.213 1.871 0 50 BDAA in-man Cc1ccc(C)c(CN2CCN(CCO)CC2)c1 19606608 ZPTCKONIPWZEPD-UHFFFAOYSA-N 248.370 1.413 0 50 BDAA CCOC(=O)/C=C1/C(=O)Oc2ccccc21 205954554 HBQUJMVLXRWOBH-VQHVLOKHSA-N 218.208 1.552 0 50 BDAA O=C(O)[C@@H]1CC(=O)N(c2cccc(F)c2)C1 4383793 MIRPNVFOUKDBEF-SSDOTTSWSA-N 223.203 1.263 0 50 BDAA in-vitro c1ccc(CN2C[C@@H]3CCCN[C@H]3C2)cc1 22921709 AFYZAHZKOFBVLE-KBPBESRZSA-N 216.328 1.870 0 50 BDAA in-vitro Cc1nocc1CN1CC(F)(F)C[C@@H]1C(=O)O 1875283553 WGFHLJCNBHBHCP-MRVPVSSYSA-N 246.213 1.277 0 50 BDAA CC[C@@H](C)N(CC(=O)O)C(=O)C(F)=C(C)C 225479862 MZTPVSBZPHDNSU-MRVPVSSYSA-N 231.267 1.962 0 50 BDAA CC1(C)OCC[C@@H]1Nc1ccc2nncn2n1 296296594 MHHYAVSCJYSTOZ-QMMMGPOBSA-N 233.275 1.104 0 50 BDAA CN(CCO)C(=O)[C@H]1CCCCC1(F)F 327918765 SFDPTKCYWMZZAS-MRVPVSSYSA-N 221.247 1.263 0 50 BDAA O=C(CC1=CCCCC1)N[C@H]1C[C@H](C(=O)O)C1 570464016 GLAPVOSZDLUDHH-XYPYZODXSA-N 237.299 1.856 0 50 BDAA CCOC1CC(C(=O)N[C@H]2CC[C@H](O)CC2)C1 332422774 DBZHCXICPSHWKA-XKVACCQBSA-N 241.331 1.221 0 50 BDAA CC(C)N1CCCN(CCCCC(=O)O)CC1 670473128 RUVZWFSZBRQVRR-UHFFFAOYSA-N 242.363 1.657 0 50 BDAA COCc1nc(-c2cc[nH]c3nccc2-3)nn1C 2100539437 IMFYWOCUYMIECB-UHFFFAOYSA-N 243.270 1.456 0 50 BDAA CC1(C)[C@@H]2CC[C@]13CS(=O)(=O)N=C3C2 120565 ZAHOEBNYVSWBBW-GMSGAONNSA-N 213.302 1.597 0 50 BDAA in-vitro O=C(N[C@@H]1CCc2[nH]ncc2C1)N1CCCCC1 151404146 LJJPDZZFZNQNPR-LLVKDONJSA-N 248.330 1.463 0 50 BDAA CCn1c(CNC(=O)COC)nc2ccccc21 200647 INIFTRBPKIPQCZ-UHFFFAOYSA-N 247.298 1.319 0 50 BDAA COc1cccc(CN2CCC(O)CC2)c1 238827 JMZYMOPMSUDPSE-UHFFFAOYSA-N 221.300 1.652 0 50 BDAA CCOc1ccccc1N1C[C@H](C(=O)O)CC1=O 266701 OBDVPBLMUOHJQO-SECBINFHSA-N 249.266 1.523 0 50 BDAA CCOC(=O)c1cc2c([nH]1)C(=O)CCC2 382877 FRUNPDDVIUSYEQ-UHFFFAOYSA-N 207.229 1.710 0 50 BDAA Cc1cccc(CN2C(=O)CC[C@H]2C(=O)O)c1 395893 HJBLZCOSFUVQTG-NSHDSACASA-N 233.267 1.571 0 50 BDAA COC(=O)N[C@@H](O)C(Cl)(Cl)Cl 1462723 CIJJPLRKKROSSY-REOHCLBHSA-N 222.455 1.031 0 50 BDAA COCCNCCOc1ccccc1C 2932893 GMNXZUIFWDXNGI-UHFFFAOYSA-N 209.289 1.610 0 50 BDAA Cc1cc(C(=O)NC2CCN(C)CC2)cs1 4804113 SIWJJPPJAFHZCO-UHFFFAOYSA-N 238.356 1.881 0 50 BDAA CNC(=O)C(=O)Nc1cc(Cl)ccc1Cl 4839809 CNYCMTFJNWUEFO-UHFFFAOYSA-N 247.081 1.678 0 50 BDAA CCCn1cnnc1[C@H](C)NC(=O)C=C(C)C 67849999 UOTBXJSGHHXMPI-JTQLQIEISA-N 236.319 1.832 0 50 BDAA CC(=O)OC[C@H]1COc2ccccc2O1 4108021 YVLJWDWINWYFAP-VIFPVBQESA-N 208.213 1.390 0 50 BDAA O=C(O)c1cc(=O)c2cc(F)cc(F)c2[nH]1 62611873 PJHYUKCCONWVHG-UHFFFAOYSA-N 225.150 1.505 0 50 BDAA Nc1cccc(-n2ccc(-c3cnccn3)n2)n1 65526072 VRIUAJXYRQKPTR-UHFFFAOYSA-N 238.254 1.307 0 50 BDAA CCCS(=O)(=O)CCCCCCN 308257365 KJVUYIAFHOMHKN-UHFFFAOYSA-N 207.339 1.330 0 50 BDAA Nc1nc(N)nc(SC2CCCC2)n1 122636032 FMYIMRVKJXDLMM-UHFFFAOYSA-N 211.294 1.071 0 50 BDAA CC1(C)S[C@H](c2cccnc2)N[C@H]1C(=O)O 3135680 WFIBNIODPWJRHK-DTWKUNHWSA-N 238.312 1.648 0 50 BDAA O=c1[nH]ncc2c(Br)cccc12 219835249 CWAACMNYIMGXFD-UHFFFAOYSA-N 225.045 1.686 0 50 BDAA Cc1c[nH]cc1C(=O)N1CCC(C(=O)O)CC1 262204610 OXPUMRFQENZVIU-UHFFFAOYSA-N 236.271 1.260 0 50 BDAA COc1ccc(CNC(=O)[C@@H]2CCNC2)cc1C 237298330 RZZNOGBNLXIQPT-GFCCVEGCSA-N 248.326 1.229 0 50 BDAA Cc1ccc(NC(=O)N2CCNCC2)cc1C 41261131 OCGLIUMBNHAMTA-UHFFFAOYSA-N 233.315 1.741 0 50 BDAA Cc1ccc(N[C@@H]2CCNC2=O)c(F)c1 179037879 NMBKVXLKTYPRTM-SNVBAGLBSA-N 208.236 1.435 0 50 BDAA C[C@@H](OCOCC[Si](C)(C)C)C(=O)O 195998655 KNYIOTKZTBKTMT-MRVPVSSYSA-N 220.341 1.788 0 50 BDAA Cc1nnc(CN[C@H](CCO)C(C)(C)C)o1 181482965 SNEPBUPALKXPJL-SECBINFHSA-N 227.308 1.265 0 50 BDAA CO[C@@H]1CCN(CCC(=O)Nc2cccnc2)C1 244641279 GMSSZVJUMWJVSM-GFCCVEGCSA-N 249.314 1.131 0 50 BDAA Cc1nc(CNC(=O)C[C@H]2CCOC2)cs1 606836368 NIKTYNSCBOGQOG-SECBINFHSA-N 240.328 1.494 0 50 BDAA CC(C)(C)[C@]1(O)[C@H](O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]21 257358928 XIAFODZMRCLGFD-NSDWCEMUSA-N 208.301 1.576 0 50 BDAA CC(C)=CCN(C)[C@H]1CCC[C@H]1S(C)(=O)=O 252517149 AZEKOFUKIRALTA-NWDGAFQWSA-N 245.388 1.850 0 50 BDAA NS(=O)(=O)c1c(Cl)ccc(F)c1Cl 263624738 TUTZWMBEELOKDH-UHFFFAOYSA-N 244.074 1.780 0 50 BDAA C[C@H]1CCC(=O)C[C@@H]1n1ccccc1=O 725359927 HNSFQEBGDOBWLG-ONGXEEELSA-N 205.257 1.779 0 50 BDAA CCOC(=O)NCCCN1CCCCC1 70245128 ZGENWGHSFGCPHI-UHFFFAOYSA-N 214.309 1.609 0 50 BDAA C=CC(=O)N1CCN(C)C[C@@H]1Cc1ccccc1 863971240 LFFLHKDIOFEBHZ-AWEZNQCLSA-N 244.338 1.558 0 50 BDAA CS(=O)(=O)c1cc(C(F)(F)F)cnc1N 1161695622 QDBWZDLSFODOIJ-UHFFFAOYSA-N 240.206 1.086 0 50 BDAA C1C[C@H](C2CCC3(CC2)OCCO3)CN1 1875360122 ZHAKWHBICUYJRB-NSHDSACASA-N 211.305 1.529 0 50 BDAA CC(C)(C(=O)Nc1cn[nH]c1)c1cc[nH]n1 1875321272 BBWSIIANKHSVPZ-UHFFFAOYSA-N 219.248 1.049 0 50 BDAA COC[C@H](C)NC(=O)c1ccc2n[nH]c(C)c2c1 1875271062 BEUADXNVNXQKOU-QMMMGPOBSA-N 247.298 1.636 0 50 BDAA CC(C)[C@@H]1NC(=O)N(Cc2ccsc2)C1=O 272328522 UMMAXWMJENQZCI-VIFPVBQESA-N 238.312 1.825 0 50 BDAA C=CC(=O)NC[C@H](O)c1c(F)cccc1F 1776003228 GVLHFDGDVQXGQT-VIFPVBQESA-N 227.210 1.300 0 50 BDAA CSC[C@H](O)CN[C@H]1CCCC1(C)C 170612355 GWVRHTKBFKDMSV-ZJUUUORDSA-N 217.378 1.879 0 50 BDAA C[C@@H]1C[C@@H](C(=O)N2CC(OC(F)F)C2)[C@@H](C)O1 632669979 YQNSSUPYMDJJHE-ZXFLCMHBSA-N 249.257 1.250 0 50 BDAA CC(C)(C)OC(=O)N[C@@H]1CNCC1(F)F 97757494 AYPWPGOPAZUJDF-ZCFIWIBFSA-N 222.235 1.118 0 50 BDAA in-vitro Cc1cc(Cn2nc(C(F)(F)F)nc2C)no1 408525254 RVEXLBBWDGOZHO-UHFFFAOYSA-N 246.192 1.950 0 50 BDAA CCOC[C@H](C)OC(=O)c1cnn(C)c1 190755733 JSBKEYQSTMIJDI-QMMMGPOBSA-N 212.249 1.002 0 50 BDAA Cc1nc(N)nc(N[C@@H](C)C(C)(C)O)c1Cl 1506405131 VBPRNLIRNYSONG-LURJTMIESA-N 244.726 1.592 0 50 BDAA O=C(O)CNC(=O)CCC=Cc1ccccc1 1857532412 NXOSLXZHLXTMBO-UHFFFAOYSA-N 233.267 1.681 0 50 BDAA O=C(O)C12CC3CC(C1)CC(C(=O)O)(C3)C2 3096570 PAVQGHWQOQZQEH-UHFFFAOYSA-N 224.256 1.742 0 50 BDAA in-vitro Cc1ccc(NC(=O)N[C@H](C)C(=O)O)c(N)c1 244163943 UZOROWLXRCVSSD-SSDOTTSWSA-N 237.259 1.172 0 50 BDAA O=C(O)[C@H]1OCCO[C@H]1c1ccc(Cl)cc1 217699503 SPHJGKXYYRNZOM-UWVGGRQHSA-N 242.658 1.881 0 50 BDAA Cc1c[nH]cc1C(=O)N[C@H]1CC[C@@H](C(=O)O)C1 262734215 VCTSIRDWWIIPON-BDAKNGLRSA-N 236.271 1.306 0 50 BDAA CC(C)c1ccc(/C=C2\NC(=O)NC2=O)cc1 12410472 BURKMABBGWIRER-XFFZJAGNSA-N 230.267 1.990 0 50 BDAA Cc1ccc(C(=O)CCC(=O)O)c(O)c1 5542528 VEMILKYHFUPAJA-UHFFFAOYSA-N 208.213 1.748 0 50 BDAA CCOc1cc(C=O)ccc1O[C@@H](C)C(=O)O 5958804 SQWDGIFPMCHJMH-QMMMGPOBSA-N 238.239 1.750 0 50 BDAA Nc1ncnc2[nH]nc(Nc3ccc(F)cc3)c12 13816313 UQPMANVRZYYQMD-UHFFFAOYSA-N 244.233 1.818 0 50 BDAA in-vitro CC(=O)NCCSC(=O)c1ccc(F)cc1 2895840 VUDYJYOWGBGHIB-UHFFFAOYSA-N 241.287 1.835 0 50 BDAA Cc1nccc(N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)n1 247951115 KKGYSTCYDXQTCT-MNOVXSKESA-N 247.298 1.332 0 50 BDAA Nc1nnc(-c2ccc3c(c2)OCO3)s1 335676 HPGXVMFPLXUDND-UHFFFAOYSA-N 221.241 1.516 0 50 BDAA in-vitro O=C1C[C@H](C(=O)OC2CC2)[C@@H]2CCCC[C@@H]2N1 850973675 BAVIWKRKRPBHOJ-DCAQKATOSA-N 237.299 1.387 0 50 BDAA Cc1nc([C@H]2CCCN(Cc3ncc[nH]3)C2)n[nH]1 268533942 ZJFBFEAMKWFZRI-JTQLQIEISA-N 246.318 1.216 0 50 BDAA COCC[C@H]1CCCN(CCC(=O)N(C)C)C1 670455643 LVYJAHUHAAMIGC-GFCCVEGCSA-N 242.363 1.213 0 50 BDAA CN1CCN(CCOCc2ccccc2)C1=O 95525407 QZWAXVUSPPMMHL-UHFFFAOYSA-N 234.299 1.571 0 50 BDAA Cc1conc1CN[C@H]1CCNC12CCC2 903470400 AWBMPEMASCIDKX-NSHDSACASA-N 221.304 1.357 0 50 BDAA CC(C)(C)OC(=O)N[C@]1(C)C[C@H]2CC[C@H]1N2 575441616 ZWPWUBQASYMSSD-KBVBSXBZSA-N 226.320 1.794 0 50 BDAA CC[C@@H](C)NCc1ccc(C(=O)OC)o1 93336 XBGIGYSTIRRWKY-MRVPVSSYSA-N 211.261 1.954 0 50 BDAA CCN1CCC2(CC1)NC(=O)c1ccccc1O2 103698 CNRRVOZJQGQCND-UHFFFAOYSA-N 246.310 1.621 0 50 BDAA CNC(=O)C[C@@H]1Sc2ccccc2NC1=O 108934 INCDAYCZTFRGQP-VIFPVBQESA-N 236.296 1.236 0 50 BDAA OC[C@@H]1CCCN(Cc2cccs2)C1 211025 KCDLXIQEVPMPMI-SNVBAGLBSA-N 211.330 1.952 0 50 BDAA COc1ccc(OC)c(NC(=O)N(C)C)c1 395379 OYKNVSADNKVCMH-UHFFFAOYSA-N 224.260 1.797 0 50 BDAA O=C(O)[C@@H]1SCCN1c1ccccc1 443020 WGIROCSDYHZQIG-VIFPVBQESA-N 209.270 1.651 0 50 BDAA CCCN(CCC)c1nc(OC)nc(OC)n1 620333 RHDHPNTVDGTMAH-UHFFFAOYSA-N 240.307 1.515 0 50 BDAA O=C(NCc1ccccc1F)c1cnccn1 1055855 HSPNPGZCQGHPAS-UHFFFAOYSA-N 231.230 1.546 0 50 BDAA Cc1ccc(N(C=O)CC(=O)O)c(C)c1 2519849 GZWRGNITCZBZCF-UHFFFAOYSA-N 207.229 1.351 0 50 BDAA O=Cc1ccccc1OCC(=O)N1CCCC1 4200454 LIGWFZVNSDLFAJ-UHFFFAOYSA-N 233.267 1.500 0 50 BDAA CCN(CC1CCOCC1)[C@@H]1CCCNC1 67758979 XZTZYCWJCCPVGZ-CYBMUJFWSA-N 226.364 1.487 0 50 BDAA Cc1ccc(-c2ccnc3nc(N)nn23)o1 1382405 XFAVEJJJJAWNOP-UHFFFAOYSA-N 215.216 1.275 0 50 BDAA CC1(C)[C@@H]2CC[C@@]13CS(=O)(=O)[N@]1O[C@@]13C2 1857524327 GBBJBUGPGFNISJ-WKJUBOCMSA-N 229.301 1.100 0 50 BDAA C[C@H](NC(=S)NCCO)c1ccccc1 2756208 PRRKOJVSCMDXRL-VIFPVBQESA-N 224.329 1.204 0 50 BDAA CCCCc1n[nH]c(=O)n1-c1cccc(OC)c1 65386562 SSGYDAOMFJKGBR-UHFFFAOYSA-N 247.298 1.912 0 50 BDAA CC[C@]1(C)C[C@H]1C(=O)N1CCC[C@H](CNC)C1 158987850 YHZRBPQGMYFBOG-MBNYWOFBSA-N 238.375 1.881 0 50 BDAA COc1c(F)ccc(F)c1C(=O)N1CCC1 334650667 DZRFNQIKOSPWIP-UHFFFAOYSA-N 227.210 1.819 0 50 BDAA CS(=O)(=O)Nc1cc(C(F)(F)F)ccn1 130425117 YHCADRYZFPCMAF-UHFFFAOYSA-N 240.206 1.472 0 50 BDAA CN(C)C1CCN(c2ncnc3[nH]ccc23)CC1 339140815 PBMZGAGDFOWWJI-UHFFFAOYSA-N 245.330 1.488 0 50 BDAA CN(C)[C@@H]1C=CC[C@H]2[C@H]1S(=O)(=O)C2(C)C 43215033 BEQUQTVFBHNPGH-IVZWLZJFSA-N 229.345 1.068 0 50 BDAA c1nc(-c2ccc3c(c2)OCO3)c2nc[nH]c2n1 426490700 YOXLBKDMTFGWQS-UHFFFAOYSA-N 240.222 1.749 0 50 BDAA Cc1nc(C)c(F)c(N2CCSCC2)n1 335841364 CZWZPNXCHBJTDO-UHFFFAOYSA-N 227.308 1.786 0 50 BDAA C=CC(=O)N1CC(Cc2ccccc2)C1 863970960 ZSELNZBVQPPLIH-UHFFFAOYSA-N 201.269 1.874 0 50 BDAA C[C@@H](CNC(=O)NCC1CSC1)C1CC1 864095413 KMFLOFPASUYJOR-QMMMGPOBSA-N 228.361 1.695 0 50 BDAA Cc1ccc([S@](=O)O)c(C)c1C(=O)O 675061824 PIEMONPRSOQDKE-UHFFFAOYSA-N 214.242 1.582 0 50 BDAA C[C@@H]1CN(C)CCN1C(=O)[C@H]1C[C@@H]1c1ccco1 685939467 UMGADMPEBSQSMP-WOPDTQHZSA-N 248.326 1.546 0 50 BDAA Cc1ccc(O)cc1NC(=O)c1[nH]c(O)nc1C 1454710108 CREAHTGOFFCOQE-UHFFFAOYSA-N 247.254 1.690 0 50 BDAA C=CC(=O)N(C)Cc1cn(C2CC2)cn1 1875375550 DJJALVJRSPIXOX-UHFFFAOYSA-N 205.261 1.362 0 50 BDAA CN(C)c1cc(N(C)CC2(C)COC2)ncn1 894726097 PEGOPKVEJYKBJI-UHFFFAOYSA-N 236.319 1.015 0 50 BDAA CCCN1CC[C@H](Nc2nccc(NCC)n2)C1 1506421767 MQCQBRXAKURRPO-NSHDSACASA-N 249.362 1.805 0 50 BDAA C=CC(=O)N1CCC[C@H]1c1ccncn1 888098136 FJHUWWKJFIXOPM-JTQLQIEISA-N 203.245 1.326 0 50 BDAA C=CC(=O)Nc1ccc2nnc(C3CC3)n2c1 888098450 IDSJIAYUKCKFOV-UHFFFAOYSA-N 228.255 1.731 0 50 BDAA C[C@@H](C(=O)N1CCC[C@H](c2cnn[nH]2)C1)C1CC1 1775985531 JJAAODAESSDFAM-KOLCDFICSA-N 248.330 1.557 0 50 BDAA N[C@H]1CC(=O)N(Cc2ccccc2Cl)C1 75939185 UHISTAFNTIFXHV-VIFPVBQESA-N 224.691 1.400 0 50 BDAA in-vitro CC(C)(C)OC(=O)N[C@H]1CNCCC1(F)F 95742601 PQJOHBZTOIMHCM-ZETCQYMHSA-N 236.262 1.508 0 50 BDAA in-vitro CC(C)(C)n1cc(CNc2ccon2)nn1 191518264 NWRWXOPXDAPGQE-UHFFFAOYSA-N 221.264 1.633 0 50 BDAA CC[C@@H](C)NCCCN1CCC(O)CC1 65418621 VDRLYNGBKWNRHP-LLVKDONJSA-N 214.353 1.221 0 50 BDAA Cc1cnn(C)c1CN(C)Cc1ccns1 585138201 UZVKEISOSZOZFW-UHFFFAOYSA-N 236.344 1.817 0 50 BDAA COc1cccc(-c2nnc(S)[nH]2)c1 18191658 RTTMZCCBDAJGRW-UHFFFAOYSA-N 207.258 1.769 0 50 BDAA in-vitro N[C@@H]1CCCN(C(=O)CCCc2ccccn2)C1 157768627 VOXXNKZEVAHAFW-GFCCVEGCSA-N 247.342 1.354 0 50 BDAA Cc1cnc(N2CC[C@@](C)(N(C)C)C2)nc1 1615585880 NMNTZSQDWBHZDF-GFCCVEGCSA-N 220.320 1.315 0 50 BDAA CN(C)c1ccc(CN2C[C@@H]3C[C@]3(C)C2)cn1 1772806925 MEWPVMSSPLMSAU-GXTWGEPZSA-N 231.343 1.989 0 50 BDAA Cc1nc(N)nc(N2C[C@H]3C[C@@]3(C)C2)c1Cl 1772810165 CRDWEBAMVZWNRT-HQJQHLMTSA-N 238.722 1.867 0 50 BDAA CC[C@@H]1CN(CCCC(=O)O)C[C@H](C)O1 116400468 GLUQQWHEDJBSTA-VHSXEESVSA-N 215.293 1.351 0 50 BDAA C[C@H]1CN(Cc2ccc(C(=O)O)cc2)C[C@@H](C)O1 11993498 PDXOUFOUVXIPDL-PHIMTYICSA-N 249.310 1.994 0 50 BDAA O=C(NC1CCCCC1)C(=S)N1CCCC1 12341835 WGAUTABDHIXZAU-UHFFFAOYSA-N 240.372 1.859 0 50 BDAA Cc1ncc(CO)n1Cc1ccccc1 13281801 UPWPVTWYDGPIKR-UHFFFAOYSA-N 202.257 1.732 0 50 BDAA c1ccc2c(c1)COC(CN1CCOCC1)OC2 19706678 BMIQODJRPSMGNY-UHFFFAOYSA-N 249.310 1.392 0 50 BDAA Cc1nnc(C)n1N[C@H]1OC(=O)c2ccccc21 4857743 JKUXVNBMGLJBHA-NSHDSACASA-N 244.254 1.308 0 50 BDAA COc1cc(C(C)=O)ccc1OCC(=O)O 116191 WVXLLHWEQSZBLW-UHFFFAOYSA-N 224.212 1.361 0 50 BDAA in-vitro CC(=O)Nc1ccc(C(=O)C2CCNCC2)cc1 12370871 LLEYCMVEUNZRIO-UHFFFAOYSA-N 246.310 1.827 0 50 BDAA in-vitro Cc1c[nH]cc1C(=O)N(CC(=O)O)C1CC1 261572368 IBELYNWJQIESKJ-UHFFFAOYSA-N 222.244 1.012 0 50 BDAA CN1CCC2(CCN([C@@H]3CCCOC3)CC2)C1 823769797 BTPMLHFEDNZODW-CYBMUJFWSA-N 238.375 1.583 0 50 BDAA COC(=O)c1ccc(N)c(P(C)(C)=O)c1 1857786592 UAZXPFLHZOQHQL-UHFFFAOYSA-N 227.200 1.303 0 50 BDAA Cn1cnnc1CCOC(=O)c1cccs1 225855199 AWFBZOOFFKOOIL-UHFFFAOYSA-N 237.284 1.276 0 50 BDAA O=C1CCC(c2ccc(Cl)cc2)=NN1 58287 AZDWIMWFLAIPIR-UHFFFAOYSA-N 208.648 1.954 0 50 BDAA COC(=O)[C@@H]1CC[C@@](C)(C(=O)O)C1(C)C 160438 VFNNTVXOZWMVGX-CPCISQLKSA-N 214.261 1.687 0 50 BDAA biogenic O=C([C@@H]1C[C@H]1c1ccccc1)N1CCOCC1 293813 XFELRKSEVQXDDH-QWHCGFSZSA-N 231.295 1.649 0 50 BDAA COc1cc(OC)c([C@@H](C)O)c(OC)c1 2566072 OSDJJQHSRCSLPC-SSDOTTSWSA-N 212.245 1.766 0 50 BDAA COc1ccc(CN2CCC[C@H](O)C2)cc1 4977712 BHSIHYZSNGOYDV-LBPRGKRZSA-N 221.300 1.652 0 50 BDAA Cc1ccccc1N1CCN(CC(=O)O)[C@@H](C)C1 106976741 WUNSLRUWAWYRTA-LBPRGKRZSA-N 248.326 1.590 0 50 BDAA COC(=O)C[C@H]1CC(c2ccc(O)cc2)=NO1 100036051 AIXMJTYHQHQJLU-SNVBAGLBSA-N 235.239 1.448 0 50 BDAA in-vivo CCNC(=O)CCc1ccc2c(c1)OCO2 57547683 AGMIYXCNZUYBIW-UHFFFAOYSA-N 221.256 1.484 0 50 BDAA CNC[C@H]1Cc2cc(OC)c(OC)cc21 22007311 SAVVFXUMMFHSJC-SECBINFHSA-N 207.273 1.563 0 50 BDAA Cc1cccc(C(=O)NC2(C(F)F)CC2)n1 334224890 YCDAGSOTBWBNJQ-UHFFFAOYSA-N 226.226 1.918 0 50 BDAA Cc1nc(C2CCN(c3ncccn3)CC2)no1 67448028 QWQATEVGTSSCTP-UHFFFAOYSA-N 245.286 1.552 0 50 BDAA CC(C)NC(=O)CNC1CCCCCC1 37387747 VEPGSIGLCIAQCI-UHFFFAOYSA-N 212.337 1.823 0 50 BDAA CCc1cccnc1C(=O)N1C[C@H](O)C2(CC2)C1 335206254 AYCRYXCUMXZKKX-NSHDSACASA-N 246.310 1.241 0 50 BDAA Cc1cccc(C(=O)N2CC(CF)C2)c1O 335221567 KHCJSJWGJKBTKI-UHFFFAOYSA-N 223.247 1.742 0 50 BDAA CC(C)(C)OC(=O)N[C@H]1CCC[C@@H](N)C1 39093829 OBSACSBMTRJNPH-BDAKNGLRSA-N 214.309 1.781 0 50 BDAA in-vitro O=C(CC(F)(F)F)N1CCCSCC1 335907299 CCBUPHMHWJETOZ-UHFFFAOYSA-N 227.251 1.904 0 50 BDAA COc1ccc([C@H]2[C@@H](C(=O)O)CC(=O)N2C)cc1 40162852 QNSWMCHYUYYFKA-JQWIXIFHSA-N 249.266 1.299 0 50 BDAA Cc1cc(Cl)nc([C@H]2CCS(=O)(=O)C2)n1 134551350 WOARBSAJQNOOTQ-ZETCQYMHSA-N 246.719 1.341 0 50 BDAA C=C1C(c2nnc(S)n2C)=CC=CN1CC 238852685 HCAFMBQSEOQAGD-UHFFFAOYSA-N 234.328 1.850 0 50 BDAA O=C(O)[C@@H](F)C1CCC2(CC1)OCCO2 236432095 UKHTVDSWJYCUTN-QMMMGPOBSA-N 218.224 1.342 0 50 BDAA CNc1nc(Br)ccc1[N+](=O)[O-] 140387904 MRAXDUSASHBAQX-UHFFFAOYSA-N 232.037 1.794 0 50 BDAA COc1cc(F)ccc1-c1nc2c([nH]1)CCNC2 97766272 OHHAWAJXPISQQT-UHFFFAOYSA-N 247.273 1.870 0 50 BDAA CC(C)(C)OC(=O)N1CCC12CC(O)C2 95630169 ZWWHBQKHQHYPPF-UHFFFAOYSA-N 213.277 1.521 0 50 BDAA Cc1ccc([C@H](CN)N2CC[C@@H](C(=O)O)C2)cc1 248141643 FSKYQMYLIYKANW-OLZOCXBDSA-N 248.326 1.401 0 50 BDAA Cc1nnc(CN(C)[C@@H](C)c2ccncn2)s1 299772507 AFYJPLYRIHFPLL-QMMMGPOBSA-N 249.343 1.830 0 50 BDAA COC[C@H](C)C1CCN(Cc2cc[nH]n2)CC1 670439367 RYBWQVMAFXYYLS-NSHDSACASA-N 237.347 1.904 0 50 BDAA CN(CCc1ncon1)C(=O)[C@H]1C[C@@H]2C[C@@H]2C1 1875285826 AZODURMKCIVLBU-ILWJIGKKSA-N 235.287 1.117 0 50 BDAA CC(=O)N[C@@H](C(N)=O)c1ccc2ccccc2c1 1875321749 UDECHCLUYOAHTO-CYBMUJFWSA-N 242.278 1.502 0 50 BDAA C=CC(=O)NC[C@H]1C[C@H]1NC(=O)OC(C)(C)C 1875370287 IWSUBVYFVBIRFR-RKDXNWHRSA-N 240.303 1.202 0 50 BDAA O=C(N[C@H]1C[C@@H](C(=O)O)C1)[C@H]1C[C@@H]2CC[C@@H]21 1875312866 DHNZTRUAKZFQCD-CIQUZCHMSA-N 223.272 1.012 0 50 BDAA C=CC(=O)N1CCSC[C@H]1c1nccs1 952880468 OILZOLHYCRKUTL-QMMMGPOBSA-N 240.353 1.946 0 50 BDAA CCc1nccn1Cc1cccc(N(C)C)n1 952878385 DEILFLSNUFYIRB-UHFFFAOYSA-N 230.315 1.955 0 50 BDAA C[C@@H](CCN(C)C)C(=O)N1CC=CCC1 952992566 OIZCXJQIZKDVAG-NSHDSACASA-N 210.321 1.363 0 50 BDAA COC(=O)c1[nH]nc2cccc(OC)c12 44137139 QHTKTZDEOKQZJO-UHFFFAOYSA-N 206.201 1.358 0 50 BDAA in-vitro N=C(N)NCc1cnc(-c2ccccc2)s1 1346588282 FDRZUXAIIXIRJL-UHFFFAOYSA-N 232.312 1.793 0 50 BDAA Ic1ccnn1CC1CC1 74937922 ZHDDOQWIKLEOBV-UHFFFAOYSA-N 248.067 1.898 0 50 BDAA in-vitro Cn1nc(-c2cccc(C(=O)O)c2)ccc1=O 41631491 FSJPGAAQAXWPQR-UHFFFAOYSA-N 230.223 1.146 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@@H]2C[C@@]21CO 110915757 NOSRZTLSBWIBHC-LDYMZIIASA-N 213.277 1.378 0 50 BDAA in-vitro COC(=O)CCCN1CCO[C@H]2CCCC[C@H]21 227155446 QLVOZDAMDXCEMB-NEPJUHHUSA-N 241.331 1.583 0 50 BDAA COC(=O)C[C@@H](N)c1ccc(SC)cc1 4599221 UDZBDPGRFQAORG-SNVBAGLBSA-N 225.313 1.971 0 50 BDAA in-vitro CC(C)(C)NC(=O)COc1ccc(CO)cc1 4839609 JUDMODPHZKISRP-UHFFFAOYSA-N 237.299 1.472 0 50 BDAA NCc1ccc(CN2CCCC2=O)cc1 19089354 GPTRFBASHRQLSQ-UHFFFAOYSA-N 204.273 1.268 0 50 BDAA in-vitro COc1ccccc1-c1cnc(CO)o1 257838876 BARAPEJTMZWJOG-UHFFFAOYSA-N 205.213 1.843 0 50 BDAA CC(C)CC[C@@H](N)C(=O)Nc1cccc(N)c1 1614994591 IOWFTZVKINOYBQ-GFCCVEGCSA-N 235.331 1.971 0 50 BDAA Cc1ccc(S(=O)(=O)n2ccnc2C)cc1 5641666 ZQJKJFXHLPAQNE-UHFFFAOYSA-N 236.296 1.737 0 50 BDAA CC(=O)c1ccc(NC(=S)NN)cc1 5713081 MQEVWQQRCKUCPJ-UHFFFAOYSA-N 209.274 1.049 0 50 BDAA CC(C)Nc1nc(NC2CC2)nc(N(C)C#N)n1 12382667 XXGWITGGDLAZPM-UHFFFAOYSA-N 247.306 1.183 0 50 BDAA Oc1cccc2ccc(N3CCOCC3)nc12 190585 OBRGWSMLHPWHSI-UHFFFAOYSA-N 230.267 1.777 0 50 BDAA in-vitro O[C@]1(C2CC2)CCN(c2nc3ccccc3[nH]2)C1 336095078 ATQAJODXOGFQFG-CQSZACIVSA-N 243.310 1.914 0 50 BDAA CCO[C@@H]1[C@@H](C)[C@@H]1C(=O)Nc1ccc(C)nc1 907070188 UDRAHIKZKWRFDG-ZMLRMANQSA-N 234.299 2.000 0 50 BDAA O[C@]1(C(Cl)(Cl)Cl)CCNC1 1857782208 VHWHTRSNKWZHPG-SCSAIBSYSA-N 204.484 1.081 0 50 BDAA CS[C@@H](C)CNC(=O)N1CC(F)C1 308288564 CBTJMQOTRSFHFO-LURJTMIESA-N 206.286 1.101 0 50 BDAA COc1cccc(C(=O)N2CC[C@H](CO)[C@H]2C)c1 336049924 CTISSPIIILUGFR-ZYHUDNBSSA-N 249.310 1.538 0 50 BDAA CCCc1nccnc1NCc1cnn(CC)n1 853027918 GFLBNXKIXVHQPB-UHFFFAOYSA-N 246.318 1.653 0 50 BDAA CC(=O)c1cc2ccc(O)cc2oc1=O 47516 BRQZHMHHZLRXOO-UHFFFAOYSA-N 204.181 1.701 0 50 BDAA biogenic,in-vivo Nc1oc2ccc(Cl)cc2c(=O)c1C=O 58154 GCFVPLUXLQEQJX-UHFFFAOYSA-N 223.615 1.841 0 50 BDAA biogenic,in-vitro COc1ccc([C@@H]2N[C@H](C(=O)O)CS2)cc1 138418 ZQRSXNJVEHLFCE-VHSXEESVSA-N 239.296 1.483 0 50 BDAA COc1ccc(S(=O)(=O)n2cccn2)cc1 376007 VUHHYUFMCKQPEN-UHFFFAOYSA-N 238.268 1.129 0 50 BDAA Cc1ccc(N2C(=O)CCC2=O)cc1C 406634 YAIBKJFJZUDRAK-UHFFFAOYSA-N 203.241 1.957 0 50 BDAA O=C(CC1CCCCC1)N1CCOCC1 457776 MZUQIZOMRHMOCV-UHFFFAOYSA-N 211.305 1.816 0 50 BDAA Cc1ccc(CSc2nnnn2C)cc1 883705 AZVPFDQJBPONJY-UHFFFAOYSA-N 220.301 1.811 0 50 BDAA OCCOc1ccc(Br)cc1 1732293 QYIOGYCRGNHDNK-UHFFFAOYSA-N 217.062 1.820 0 50 BDAA COc1ccc(C(=O)CCN(C)C)cc1OC 1735391 HSSNCUJHRGPSFH-UHFFFAOYSA-N 237.299 1.838 0 50 BDAA biogenic,in-vitro CCOC(=O)C(C(=O)OCC)[C@H](C)CC 2048068 MIIZSUOEOUHAIZ-MRVPVSSYSA-N 216.277 1.775 0 50 BDAA CC[C@@H](CO)n1cnnc1-c1ccncc1 2482568 OYBUYSYZXPMVOD-JTQLQIEISA-N 218.260 1.284 0 50 BDAA Nc1cc(C(F)(F)F)cc2c1OCC(=O)N2 4371906 TWGPRVZKUXCWRK-UHFFFAOYSA-N 232.161 1.619 0 50 BDAA O=C(O)[C@@H]1CCN(c2ccccc2F)C1=O 6884587 WUHKWNJTHHFDNQ-SSDOTTSWSA-N 223.203 1.263 0 50 BDAA Cc1cc(Br)cc(F)c1C(N)=O 116941846 IJOBPZLSYVGZPQ-UHFFFAOYSA-N 232.052 1.996 0 50 BDAA in-vitro Nc1cccc2ccc(S(N)(=O)=O)cc12 117166170 XZCXIJGKZSJOAG-UHFFFAOYSA-N 222.269 1.069 0 50 BDAA CCOC(=O)COc1cccc(OC)c1 5458736 RGCXMLIHLKQOHN-UHFFFAOYSA-N 210.229 1.637 0 50 BDAA in-vitro CC[C@@H](Sc1cnn[nH]1)C(OC)OC 408522916 NGZFVVAFNZODFK-ZCFIWIBFSA-N 217.294 1.294 0 50 BDAA COCc1nc(C2CC2)nn1-c1ccnc(C)c1 65492404 PRGPNQDMWSSUEM-UHFFFAOYSA-N 244.298 1.995 0 50 BDAA c1cn(C2CN(c3ccnc(C4CC4)n3)C2)nn1 329539400 MSPJYFOCJUCMTR-UHFFFAOYSA-N 242.286 1.007 0 50 BDAA Cc1cc(S(=O)(=O)NC2CC2)c(C)s1 118714 OVXMBVROKKEICJ-UHFFFAOYSA-N 231.342 1.806 0 50 BDAA CCCc1ccccc1S(=O)(=O)NCC 308789519 GWSXVYYGFIINNI-UHFFFAOYSA-N 227.329 1.937 0 50 BDAA CS(=O)(=O)N1CCC[C@@H]1c1ccc(F)cc1 35476453 QQCIVWXBXVTFHA-LLVKDONJSA-N 243.303 1.922 0 50 BDAA COC(=O)c1ccc2c(c1)C(=O)CCC2 34590270 CIZUNRVGSYFMQM-UHFFFAOYSA-N 204.225 1.992 0 50 BDAA Cc1nc2ccnn2cc1C(=O)N1CCC[C@H]1C 336220185 AKVGQQXJZZPVDJ-SECBINFHSA-N 244.298 1.662 0 50 BDAA O[C@@H]1CCN(c2nc3c(F)cccc3o2)C1 336367392 GCPRRUFPDKACCW-SSDOTTSWSA-N 222.219 1.538 0 50 BDAA CCCc1nccn1Cc1n[nH]c(CC)n1 131084726 LSCFZIQMJFUXSS-UHFFFAOYSA-N 219.292 1.564 0 50 BDAA CCCCOC(=O)COC(=O)CCC(C)=O 71774022 KUFRRBQOXMGYKC-UHFFFAOYSA-N 230.260 1.242 0 50 BDAA COC(=O)c1nc(C(F)(F)F)ccc1N 199768624 YUGAODRFFSGPNM-UHFFFAOYSA-N 220.150 1.469 0 50 BDAA COC(=O)[C@H]1CCN(C(=O)OC(C)(C)C)[C@H]1C 238852424 FXGNPVCOVMTUBO-IUCAKERBSA-N 243.303 1.805 0 50 BDAA CN(C)c1ccc(-c2cncc(C(N)=O)n2)cc1 426518710 FWVBVTDRVSODBO-UHFFFAOYSA-N 242.282 1.309 0 50 BDAA COc1cc(Br)c(N)nc1C 238450272 ZJEXUIGQZGWJPL-UHFFFAOYSA-N 217.066 1.743 0 50 BDAA O=c1ncc2cc(F)cc(Br)c2[nH]1 98179756 IZLVJYKIZZWDPX-UHFFFAOYSA-N 243.035 1.825 0 50 BDAA Cc1cc(C(=O)N2CCC[C@@H](N)C2)cc(C)n1 534644093 LVSQVLAEDKNOMO-GFCCVEGCSA-N 233.315 1.262 0 50 BDAA C=CC(=O)NC[C@@]1(C(C)(C)C)CCCO1 1875368213 ZBTPGFNHERJHPA-GFCCVEGCSA-N 211.305 1.884 0 50 BDAA C=CC(=O)NC[C@@H](OC)C1CC(F)(F)C1 1875369071 PIMRXFCTMBTXQE-MRVPVSSYSA-N 219.231 1.349 0 50 BDAA O=C(O)c1cnn2cc(Br)ccc12 72266005 FMBOJXDAZYNIQN-UHFFFAOYSA-N 241.044 1.795 0 50 BDAA in-vitro OC[C@@H]1CCCCN1CCNCc1ccoc1 952873726 ZCHQSPMLBXXFMT-ZDUSSCGKSA-N 238.331 1.216 0 50 BDAA CCCCNC(=O)N1CC[C@H](c2cc[nH]n2)C1 1775987627 KKQMYSHQRFFJDW-JTQLQIEISA-N 236.319 1.709 0 50 BDAA COCCc1cc(O)nc([C@H](C)C2CC2)n1 1776003832 IEZUGSNIMRWURH-MRVPVSSYSA-N 222.288 1.885 0 50 BDAA C=CC(=O)NCc1cc(OC)c(OC)cc1F 1776003407 NNWYRIRXGQAATL-UHFFFAOYSA-N 239.246 1.645 0 50 BDAA Cc1cccc2cnn(CC(C)(C)O)c(=O)c12 899357827 OFNNARLZELCQNP-UHFFFAOYSA-N 232.283 1.476 0 50 BDAA Cc1nc(C)c(Cn2cc(CCO)cn2)s1 273599647 XZFCRMXOSQAXHZ-UHFFFAOYSA-N 237.328 1.540 0 50 BDAA Cc1cnccc1CCN[C@H]1CCCNC(=O)C1 585117078 QKKZXAYMKLYGCD-ZDUSSCGKSA-N 247.342 1.191 0 50 BDAA C=CC(=O)N[C@@H]1CCN(c2ccccc2)C1=O 791357536 CXTNZZWHYUVHDT-LLVKDONJSA-N 230.267 1.094 0 50 BDAA Cc1cc(=O)cc(C(=O)N2CC=C[C@H]2C(C)C)o1 1857690773 SGYOSFFBXBMLJA-LBPRGKRZSA-N 247.294 1.985 0 50 BDAA O=C(NC[C@@H]1CC1(F)F)c1ccc(O)c(F)c1 1857702162 BYRZOZAUXZELRG-ZETCQYMHSA-N 245.200 1.916 0 50 BDAA O=Cc1cccc(OCCN2CCCC2)c1 9261366 NBHXDQSTKBOKNO-UHFFFAOYSA-N 219.284 1.974 0 50 BDAA in-vitro Cc1c(N)ncn(Cc2ccc(Cl)cc2)c1=O 240551437 GTSILIOCVGIJLI-UHFFFAOYSA-N 249.701 1.836 0 50 BDAA CSCC(=O)N1C[C@H](C)[C@@](O)(C(C)C)C1 248197118 QVHCVBQWCBITEZ-ONGXEEELSA-N 231.361 1.215 0 50 BDAA c1ccc(CN2C[C@@H]3CNC[C@H]3C2)cc1 21982217 AOBSJQWEYXEPBK-STQMWFEESA-N 202.301 1.338 0 50 BDAA in-vitro Fc1ccc(CCn2cncn2)cc1F 163428965 GLKHDXQRFWQKQD-UHFFFAOYSA-N 209.199 1.799 0 50 BDAA O=C1C=C2C=C[C@@H]3C[C@@]2(O1)[C@H]1CCCCN31 19701765 SWZMSZQQJRKFBP-WZRBSPASSA-N 217.268 1.405 0 50 BDAA biogenic,world Cc1cc(Nc2ccc(C(=O)O)c(O)c2)ncn1 11903104 JLKVSNMDGVLETB-UHFFFAOYSA-N 245.238 1.932 0 50 BDAA C=CC(=O)N[C@@H]1CCO[C@]2(CCSC2)C1 848979636 UVHXVCABHRFZLG-MWLCHTKSSA-N 227.329 1.343 0 50 BDAA COCc1ccc(C(=O)N2CCNC[C@H]2C)cc1 124819573 AXBPSYIMPGMHIR-LLVKDONJSA-N 248.326 1.267 0 50 BDAA O=C(O)c1coc(Cn2cnc3ccccc32)n1 67676101 GTHYTKNNSHXPHG-UHFFFAOYSA-N 243.222 1.771 0 50 BDAA COC(=O)[C@@H](C)N[C@@H]1CCC12CCCC2 308846038 AFELWDWICIZOPR-NXEZZACHSA-N 211.305 1.860 0 50 BDAA O=C(Cc1ccsc1)N[C@H]1C[C@H](C(=O)O)C1 426412159 FSBDOQXQEMFBQX-KYZUINATSA-N 239.296 1.270 0 50 BDAA COC(=O)COc1ccc(Cl)cc1C=O 336085 AOOCMMIWDTZPAR-UHFFFAOYSA-N 228.631 1.704 0 50 BDAA CN1C(=O)CC[C@]1(C(=O)O)c1ccccc1 178395 MKKMTGHNCAJXTA-GFCCVEGCSA-N 219.240 1.219 0 50 BDAA CN(C)c1ccc([C@@H](O)c2nccn2C)cc1 302097 JRPMVQWEJVNEEW-GFCCVEGCSA-N 231.299 1.568 0 50 BDAA CCNC(=S)NCc1ccc(OC)cc1 315318 YHYPJRZFEMRBFI-UHFFFAOYSA-N 224.329 1.679 0 50 BDAA Fc1ccccc1CNC(=S)NC1CC1 621635 UNAYQCQTCNHDEL-UHFFFAOYSA-N 224.304 1.952 0 50 BDAA OCCCCNCc1ccc2c(c1)OCO2 4897293 STJLDSPZLJTFOQ-UHFFFAOYSA-N 223.272 1.277 0 50 BDAA CCOc1ccccc1-n1nnc(C(=O)O)c1C 4943147 RWBSJSOLKFXQGX-UHFFFAOYSA-N 247.254 1.673 0 50 BDAA CCCC(=O)Nc1ccc(C(=O)NC)cc1 8424188 GJNINKBHJISUOE-UHFFFAOYSA-N 220.272 1.785 0 50 BDAA CC(C)(C)OC(=O)N1CC(n2ccc(N)n2)C1 113407569 PKYVWZDLZSTWHV-UHFFFAOYSA-N 238.291 1.257 0 50 BDAA CN(C)c1ncccc1CNC[C@@H]1CCOC1 20205346 QZDVBMZNXPGZGJ-NSHDSACASA-N 235.331 1.274 0 50 BDAA CC(=O)OCc1ccc(COC(C)=O)cc1 38293684 AMUSNJQKNUGRRF-UHFFFAOYSA-N 222.240 1.813 0 50 BDAA CC[C@H](CO)NC(=O)c1ccc(F)cc1O 123985901 FLQXJBARIXASLJ-MRVPVSSYSA-N 227.235 1.032 0 50 BDAA N[C@@H]1c2c(ccc3ccccc23)OC[C@H]1CO 167388 DPVMRKPAOPNUIX-YGRLFVJLSA-N 229.279 1.841 0 50 BDAA CN[C@@H](CC(C)C)C(=O)OC(C)(C)C 34212799 YUFWGGKEIRULTL-VIFPVBQESA-N 201.310 1.962 0 50 BDAA Cc1ccccc1[C@@H]1C[C@@H]1C(=O)NCC(=O)O 237632813 MZJJRBCLBRGHRX-QWRGUYRKSA-N 233.267 1.299 0 50 BDAA O=C1Nc2ccccc2[C@@]12CCCNC2 33994111 SVSIGYKHPRVZCP-LBPRGKRZSA-N 202.257 1.260 0 50 BDAA CC(=O)N[C@@H]1c2cccc(F)c2O[C@H]1C 378165962 MHPRGBIRDHLQSL-WKEGUHRASA-N 209.220 1.784 0 50 BDAA COc1cc(C(=O)O)cc(-c2cncc(N)c2)n1 219179233 ISPARMLJCJCLAO-UHFFFAOYSA-N 245.238 1.433 0 50 BDAA Cc1cc(C(=O)N2CC[C@](F)(C(=O)O)C2)co1 263533057 NIKNJRFKWNTZFK-LLVKDONJSA-N 241.218 1.227 0 50 BDAA O=C1[C@H]2[C@H](C(=O)N1c1ccccc1)[C@H]1CC[C@H]2O1 137836491 PHRHVYRRQVLATP-DDHJBXDOSA-N 243.262 1.353 0 50 BDAA O=c1cncc(-c2cccc(-c3cc[nH]n3)c2)[nH]1 426484783 NKXVHBLSSTWASJ-UHFFFAOYSA-N 238.250 1.827 0 50 BDAA COc1ccccc1C(=O)N1CCN2CC[C@H]1C2 615559620 NEVBDVIVZXTGAB-NSHDSACASA-N 246.310 1.225 0 50 BDAA CC(C)(C)OC(=O)N1CCC[C@@]1(C)CO 82370293 VTUUHTGTUIJRSA-NSHDSACASA-N 215.293 1.768 0 50 BDAA CCc1onc(-c2cnn(CC)c2)c1C(=O)O 234200527 NQMDYZCVVMIIFJ-UHFFFAOYSA-N 235.243 1.819 0 50 BDAA CS(=O)(=O)c1ccc2cc(N)cnc2c1 141843603 XAEZFBGIRMELPG-UHFFFAOYSA-N 222.269 1.221 0 50 BDAA O=C(NCCc1cc[nH]n1)c1cccn1C1CC1 534676176 JBXJITAKKHJQFI-UHFFFAOYSA-N 244.298 1.519 0 50 BDAA C1=C[C@H]2O[C@H]1[C@H]1C[C@H]3[C@H]4C=C[C@@H](O4)[C@@H]3C[C@H]21 257355466 AVIWQOXLEWUCJG-AZLQIUJGSA-N 216.280 1.919 0 50 BDAA C=CC(=O)N1CC[C@@H](c2cccnc2)C1 863970155 BQAGQGWJZPEDAC-LLVKDONJSA-N 202.257 1.584 0 50 BDAA CN(CC(=O)O)C(=O)c1cscc1Cl 711257536 HPEYRNARSDQESI-UHFFFAOYSA-N 233.676 1.558 0 50 BDAA CC(C)(C)[C@@](C)(N)CNC(=O)NC1CCCC1 725254935 KSMVAIWBOJGGPB-ZDUSSCGKSA-N 241.379 1.992 0 50 BDAA O=Cc1cn2cccc(Br)c2n1 71864334 DDCSWBYPSZSEHW-UHFFFAOYSA-N 225.045 1.909 0 50 BDAA in-vitro CN(Cc1nncn1C)[C@H]1CCC(C)(C)C1 514972602 LKWNMJNGVXQBKN-JTQLQIEISA-N 222.336 1.826 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@H]2CC[C@H](C1)C2N 91302543 HLEQZRPOOJVDHJ-ULKQDVFKSA-N 226.320 1.591 0 50 BDAA in-vitro NC(=O)c1ccccc1Br 71498 NHNAEZDWNCRWRW-UHFFFAOYSA-N 200.035 1.548 0 50 BDAA in-vitro N[C@H]1C[C@H]2CO[C@@H](c3ccccc3)CN2C1 1800410151 OQZBOOQPWGURCR-RWMBFGLXSA-N 218.300 1.160 0 50 BDAA C[C@H]1CN(C(=O)OCc2ccccc2)CCN1 5240567 JRPIQMPFKMFAOX-NSHDSACASA-N 234.299 1.617 0 50 BDAA in-vitro NCc1cccc(NC(=O)[C@H]2CCCO2)c1 21958472 CIRAABQZDSQPHA-LLVKDONJSA-N 220.272 1.263 0 50 BDAA in-vitro Cc1nnc(CN(C)Cc2cncn2C(C)C)o1 215378680 QCBGJOGZXFQZAF-UHFFFAOYSA-N 249.318 1.787 0 50 BDAA NC(=O)/C=C/c1ccc(Br)cc1 34407695 PFAWHKGYPQXDSK-ZZXKWVIFSA-N 226.073 1.948 0 50 BDAA in-vitro CCOC[C@H]1CCCN1C(=O)c1ncc[nH]1 1857683157 DOBFVBZYWSRLRJ-SECBINFHSA-N 223.276 1.051 0 50 BDAA C[C@]1(c2ccccc2)NCCN2C(=O)CS[C@H]21 19287506 CLZVWAWTBIWIMO-QWHCGFSZSA-N 248.351 1.407 0 50 BDAA CN1CCCN(Cc2ccc(F)cc2)CC1 19536295 VIPJLTZFERSEDJ-UHFFFAOYSA-N 222.307 1.963 0 50 BDAA CCNS(=O)(=O)c1cnccc1Cl 2566959 QITNZORWYWVLKV-UHFFFAOYSA-N 220.681 1.033 0 50 BDAA NC1CCN(C(=O)c2ccccc2F)CC1 4299059 YBVVDCMQKWGTHH-UHFFFAOYSA-N 222.263 1.389 0 50 BDAA in-vitro Cc1ccc(C(=O)N2CC[C@@H]2C(=O)O)cc1 211569269 TZHQSBOJCPGBKQ-SNVBAGLBSA-N 219.240 1.294 0 50 BDAA CCN(CCCCO)C(=O)[C@@H]1CC1(C)C 952984212 XVNZQJGGVLYMHE-JTQLQIEISA-N 213.321 1.654 0 50 BDAA Cc1ccc(N2C(=O)C=CC2=O)cc1C 96850 QIFBMDXYCWMHJW-UHFFFAOYSA-N 201.225 1.733 0 50 BDAA O=C(NCCN1CCCC1)Oc1ccccc1 12336604 PZIRFKCZOIJSHV-UHFFFAOYSA-N 234.299 1.871 0 50 BDAA in-vitro CCn1nc([C@H](C)C(=O)O)c2ccccc2c1=O 295528 XAXREQRLDORKRY-QMMMGPOBSA-N 246.266 1.605 0 50 BDAA O=C(O)[C@@H]1CC=CC[C@H]1C(=O)NC1CCCC1 475057 GFFQGBWDOUPKBF-GHMZBOCLSA-N 237.299 1.712 0 50 BDAA CCNS(=O)(=O)c1cc(C)c(OC)cc1C 527881 SLJCLYFJMSUCRG-UHFFFAOYSA-N 243.328 1.610 0 50 BDAA O=C(O)CCCCCNC(=O)Cc1ccccc1 1837657 BTDJPHNTWHKTNT-UHFFFAOYSA-N 249.310 1.990 0 50 BDAA CCOC(=O)COc1ccc(C)cc1OC 6401662 DDMYOTMQBJMRNN-UHFFFAOYSA-N 224.256 1.946 0 50 BDAA CSc1nc(O)c(Cc2ccccc2)c(=O)[nH]1 8672510 ZBSZIRBJORCNGH-UHFFFAOYSA-N 248.307 1.788 0 50 BDAA C[C@@H]1[C@H]2C[C@@H]([C@H](S(=O)(=O)O)C2=O)C1(C)C 101817476 WQESTXBGOYWEQR-JAKMQLQISA-N 232.301 1.124 0 50 BDAA COC(=O)C1=C(O)CCc2nc(OC)ccc21 100183611 OPTRBDFGSOAYQF-UHFFFAOYSA-N 235.239 1.479 0 50 BDAA Cc1nc(Nc2cn[nH]c2)c2cc[nH]c2n1 348721876 OVQOAAXHNAFQIS-UHFFFAOYSA-N 214.232 1.733 0 50 BDAA CCc1ncsc1-c1nc(COC)no1 137039422 BRHVCOQQGYWTMI-UHFFFAOYSA-N 225.273 1.902 0 50 BDAA Cc1ccc(OC2CN(C3CCNCC3)C2)cc1 1506398772 GBJVJOMVFYROSA-UHFFFAOYSA-N 246.354 1.810 0 50 BDAA COc1cc(OC)c(OC)c(C(=O)O)c1 62721294 SRLTVIITBRPPCB-UHFFFAOYSA-N 212.201 1.411 0 50 BDAA C1CCCC(NN2CCOCC2)CCC1 23283384 OEELLIFAWDYLLK-UHFFFAOYSA-N 212.337 1.936 0 50 BDAA CCC[C@@H](C)CN(CC)[C@@H]1CCS(=O)(=O)C1 32590341 LRHRDGXGBPGTCY-VXGBXAGGSA-N 247.404 1.932 0 50 BDAA O=C([C@@H]1CCCO1)N1CC(c2cccnc2)C1 72161710 RNJXGJAVPKVOCX-LBPRGKRZSA-N 232.283 1.186 0 50 BDAA O=C(O)C[C@@H](c1cccnc1)N1CCCC1 32918879 GQGVQOAGMRMIHU-NSHDSACASA-N 220.272 1.693 0 50 BDAA CCc1cc(NC(=O)[C@@H](C)COC)nc(C)n1 174215793 DTCRYSBZJACIME-QMMMGPOBSA-N 237.303 1.568 0 50 BDAA O=c1ccnc(NCCc2ccccc2)[nH]1 8667238 GYTTWOQVSQQXBS-UHFFFAOYSA-N 215.256 1.425 0 50 BDAA O=c1[nH]cc(F)cc1I 38530308 KCBSXUQSZXQHQM-UHFFFAOYSA-N 238.987 1.119 0 50 BDAA in-vitro Cc1cn[nH]c1C1CCN(C[C@H]2CCOC2)CC1 216109571 LXSVBBOYTHGOIZ-GFCCVEGCSA-N 249.358 1.934 0 50 BDAA CN(C)CCCn1cnc2cc(N)ccc21 44965586 XKOGTPVTPOBYTR-UHFFFAOYSA-N 218.304 1.570 0 50 BDAA Cc1ccc(NC(=O)c2nnc(CN)s2)cc1 47218823 IFXNKKHBRLUGTI-UHFFFAOYSA-N 248.311 1.558 0 50 BDAA COC(=O)c1ccc2nnc(C(F)F)n2c1 132332204 ZKBVKHMXSCBUSP-UHFFFAOYSA-N 227.170 1.454 0 50 BDAA O=C1c2ccccc2CN1[C@H]1CCNC1 40449802 VWSCJPFMSDBIHM-JTQLQIEISA-N 202.257 1.004 0 50 BDAA C[C@@]1(C(=O)NCc2n[nH]c3c2CCC3)CCCO1 426647891 HLUSKFCAMULCFW-ZDUSSCGKSA-N 249.314 1.084 0 50 BDAA CC[C@H](Cn1ccnc1)NC(=O)c1cccn1C 223858009 NSBVNRSXHGCBLW-LLVKDONJSA-N 246.314 1.430 0 50 BDAA O=C(c1cccc(O)c1)N1CCC[C@@H]1CF 294085317 IOFHUWJIMJCFFU-SNVBAGLBSA-N 223.247 1.966 0 50 BDAA C[C@@H]1[C@H](C(=O)O)CN1C(=O)OC(C)(C)C 238454222 GLXXUWWAQCAPNM-RNFRBKRXSA-N 215.249 1.326 0 50 BDAA O=C(CC1CC1)N1CC[C@]2(CCCO2)C1 2325764894 VEJHILLVTHZBHD-GFCCVEGCSA-N 209.289 1.568 0 50 BDAA Fc1cnc(N2C[C@H]3CCC[C@H]3C2)nc1 269529644 YEUWFQZOHJXERL-DTORHVGOSA-N 207.252 1.852 0 50 BDAA CC[C@@H](NC(=O)C1(C)COC1)c1ncccc1C 534581481 UTPXKAYSPOHTEK-LLVKDONJSA-N 248.326 1.994 0 50 BDAA CCO/C=C/C(=O)NCCOCC(F)(F)F 493797038 WZZUGDQXEGZTHO-HWKANZROSA-N 241.209 1.232 0 50 BDAA Cc1cc2c[nH]nc2cc1[C@@H]1NC[C@H](C)C[C@H]1N 757207490 BIPWZMLEUIJQDR-RGZBUGHASA-N 244.342 1.869 0 50 BDAA N=c1cc[nH]cc1-c1ccc2c(c1)CC[C@@H](N)C2 952849812 RUJQNCXQYLEITO-CYBMUJFWSA-N 239.322 1.977 0 50 BDAA Cc1nc(OC(C)C)sc1C(=O)O 72324065 DGFJLZVNVMIESZ-UHFFFAOYSA-N 201.247 1.937 0 50 BDAA in-vitro COc1cccc(C)c1C(=O)N1CCC[C@@H](N)C1 952991085 MBZBGCNODJVPRX-LLVKDONJSA-N 248.326 1.567 0 50 BDAA c1ccc(-n2ccnc2)c(OC[C@@H]2CO2)c1 218259520 AXQCUWWYKAGEFH-JTQLQIEISA-N 216.240 1.650 0 50 BDAA Cc1noc(C)c1Cc1nc(-c2cocn2)no1 225552931 REBBMYWHWXJAKF-UHFFFAOYSA-N 246.226 1.920 0 50 BDAA C[C@H](CC(=O)O)n1cc(-c2cncnc2)cn1 657203590 KNOPSPXWSRSLSQ-MRVPVSSYSA-N 232.243 1.376 0 50 BDAA Cc1cc(=O)[nH]c(Nc2cccc(O)c2)n1 5625864 BTTNKEBBLIHCJG-UHFFFAOYSA-N 217.228 1.528 0 50 BDAA in-vitro CC(=O)N1CC2(C1)CN(C(=O)OC(C)(C)C)C2 139820468 KUJJAAMONZQMMV-UHFFFAOYSA-N 240.303 1.086 0 50 BDAA in-vitro COC(=O)[C@H](CN)Cc1ccc(C)cc1 20579346 VPUKVVPIACLWAQ-NSHDSACASA-N 207.273 1.285 0 50 BDAA in-vitro CCCC[C@H](COC)NC(=O)[C@H]1C[C@@H]1C(=O)O 262377865 HRBZRHKMXRDYKY-UTLUCORTSA-N 243.303 1.029 0 50 BDAA C[C@H](NC(=O)c1ccco1)[C@H]1CCCO1 1053667 IADZVRRDZREAAO-DTWKUNHWSA-N 209.245 1.577 0 50 BDAA O=c1c(Cl)c(Cl)cnn1-c1ccccn1 19909970 BBFKVSHYSHBPMY-UHFFFAOYSA-N 242.065 1.934 0 50 BDAA CC(=O)COc1ccccc1OCC(=O)O 188996 CVGRNKJSGVQYGB-UHFFFAOYSA-N 224.212 1.118 0 50 BDAA in-vitro O=C1[C@H]2CCCC[C@H]2C(=O)N1Cc1ccccn1 100971202 MKRXBBHQRFPUOT-TXEJJXNPSA-N 244.294 1.757 0 50 BDAA CC(C)c1nccc(N2CCC[C@@H]2C(=O)O)n1 212930858 YPZSKRNSKJIXAC-SECBINFHSA-N 235.287 1.653 0 50 BDAA C[C@@H]1CCCN(Cc2cc[nH]n2)[C@@H]1C(=O)O 424418436 NKOKVQBRNCMQDQ-SCZZXKLOSA-N 223.276 1.095 0 50 BDAA Cn1ccn(CCCC(=O)O)c1=S 1857533464 JXPRMZOUUHAANA-UHFFFAOYSA-N 200.263 1.421 0 50 BDAA Fc1ccc(F)c(-n2cc(-c3cc[nH]n3)nn2)c1 2325776349 BOVFRARTXNOUMI-UHFFFAOYSA-N 247.208 1.936 0 50 BDAA O=C(O)c1ccc(I)cc1 167246 GHICCUXQJBDNRN-UHFFFAOYSA-N 248.019 1.989 0 50 BDAA in-vitro COc1ccccc1-c1nnc(CC(=O)O)o1 409485 FGRUPOMYGQEIFT-UHFFFAOYSA-N 234.211 1.372 0 50 BDAA CCCn1nnc(NC(=O)c2ccccc2F)n1 470215 XVXNEZLCVLRLRP-UHFFFAOYSA-N 249.249 1.475 0 50 BDAA Cn1nc(-c2cc[nH]n2)nc1C(F)(F)F 2356148175 KMXCWKSWDPQOEX-UHFFFAOYSA-N 217.154 1.224 0 50 BDAA Cc1ccnc(NS(=O)(=O)c2ccccc2)n1 2865400 JHBCSXMWPZTKTF-UHFFFAOYSA-N 249.295 1.586 0 50 BDAA Cc1cc(C)c(OCCNCCO)c(Cl)c1 2931006 UZBVAJYKSYTQAI-UHFFFAOYSA-N 243.734 1.918 0 50 BDAA Cc1cc(=O)c2cc(N3CCOCC3)ccc2[nH]1 8700562 VDRBNEULMWOYIM-UHFFFAOYSA-N 244.294 1.673 0 50 BDAA Cc1ccc(CNC(=O)c2ccc[n+]([O-])c2)s1 20138335 LUHUCFPBTZMREH-UHFFFAOYSA-N 248.307 1.620 0 50 BDAA N[C@@H]1c2c(ccc3ccccc23)OC[C@@H]1CO 167384 DPVMRKPAOPNUIX-HZMBPMFUSA-N 229.279 1.841 0 50 BDAA Cc1c(CCO)c(=O)oc2cc(O)ccc12 332199 VCGFYFKJZGIZMX-UHFFFAOYSA-N 220.224 1.342 0 50 BDAA biogenic,in-vivo C[C@@H]1CCCCN1CCN(C)Cc1ncc[nH]1 65422114 WAFVKTTVUSCPFF-GFCCVEGCSA-N 236.363 1.716 0 50 BDAA Nn1c(S)nnc1-c1cc(Cl)ccc1F 34972194 JGSLQOAVUAVOTP-UHFFFAOYSA-N 244.682 1.740 0 50 BDAA CCOC(=O)[C@@H]1CC(=O)Nc2ccccc21 32189198 WSBUDAJUVYHBLM-SECBINFHSA-N 219.240 1.676 0 50 BDAA CCn1nncc1CN1CCC[C@@](C)(F)C1 334549446 DVSSCKWFFHOAHJ-LLVKDONJSA-N 226.299 1.622 0 50 BDAA Cc1[nH]nc(C(=O)N2CCC(F)(F)C2)c1C 334674272 KGCIJFFGSGZQBF-UHFFFAOYSA-N 229.230 1.508 0 50 BDAA O[C@@H]1Cc2ccc(Br)cc2C1 45331669 QYVONEHTDRTAHN-SECBINFHSA-N 213.074 1.909 0 50 BDAA in-vitro CN(C)C(=O)CN1CCCC[C@H]1C(F)F 336385461 YREPUOCUGFOWPC-QMMMGPOBSA-N 220.263 1.194 0 50 BDAA Cn1cc(-c2ccc(C(C)(C)C(N)=O)cc2)cn1 426545155 WDYZPOPOJDYHQY-UHFFFAOYSA-N 243.310 1.850 0 50 BDAA O=C(O)c1ccc(O)c(OC(F)(F)F)c1 142873985 WFZFXTGWKQOWRS-UHFFFAOYSA-N 222.118 1.989 0 50 BDAA Cc1ccc(F)cc1CNC[C@]1(O)CCOC1 180348579 VBDOMXURFBPMAM-CYBMUJFWSA-N 239.290 1.375 0 50 BDAA CC(C)(C)OC(=O)N1CC2(CC2)[C@@H]1C(=O)O 238176145 VEXHVXDUXUEPFT-ZETCQYMHSA-N 227.260 1.471 0 50 BDAA CC(C)(C)OC(=O)N1C[C@]2(C)C[C@H]1C(=O)O2 97463355 LGEAVYPLBGGRHO-CPCISQLKSA-N 227.260 1.311 0 50 BDAA O=C(O)[C@H](F)C1CCC2(CC1)OCCO2 236436457 UKHTVDSWJYCUTN-MRVPVSSYSA-N 218.224 1.342 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@H]2COC(=O)[C@H]2C1 95707998 FLBVYWSEVCIARF-IUCAKERBSA-N 241.287 1.416 0 50 BDAA O=P(O)(O)Cc1ccc(F)c(F)c1 238730549 RBWZNPGUZZKJHV-UHFFFAOYSA-N 208.100 1.643 0 50 BDAA N[C@@H]1CC[C@H]2CN(C(=O)C3CCCC3)C[C@@H]12 185171273 WALAXMSPGJGGGP-QJPTWQEYSA-N 222.332 1.372 0 50 BDAA C=CC(=O)N1CCOC[C@H]1c1cccc(F)c1 863971430 SVQNBWQHTIQCJY-LBPRGKRZSA-N 235.258 1.912 0 50 BDAA CN(C[C@@H]1CCCN1)C(=O)OC(C)(C)C 71790500 LVAKRZOPSFPOGC-VIFPVBQESA-N 214.309 1.605 0 50 BDAA in-vitro O=C(O)c1c(C(F)(F)F)nn2c1CCCC2 1875359155 WLHMCBHEDPSFNL-UHFFFAOYSA-N 234.177 1.936 0 50 BDAA Cc1nsc(N[C@@H]2CCn3ccnc32)n1 894015323 HRFPFUQEDBVISH-SSDOTTSWSA-N 221.289 1.600 0 50 BDAA COc1ccc2c(c1)C[C@H](C)CNC2=O 1772716109 QERUDFXWHBRVKP-QMMMGPOBSA-N 205.257 1.617 0 50 BDAA C=CC(=O)Nc1c(OC)nc(Cl)nc1OC 1775997292 FEZJSNHIIFSIJF-UHFFFAOYSA-N 243.650 1.272 0 50 BDAA C=CC(=O)N1CC[C@](O)(Cc2cccc(F)c2)C1 1776003552 XCCWTHDXOFDKEE-AWEZNQCLSA-N 249.285 1.518 0 50 BDAA Cc1nnnn1Cc1ccc(Cl)c(F)c1 225500317 NUTUTGSOPKDLFL-UHFFFAOYSA-N 226.642 1.822 0 50 BDAA O=c1cccnn1Cc1cccc(F)c1F 195417818 XAGGMAABBZSYGD-UHFFFAOYSA-N 222.194 1.570 0 50 BDAA CCN1CCOc2ccccc2[C@@H]1C(=O)O 903928898 RPULISRJPMWBKD-LLVKDONJSA-N 221.256 1.527 0 50 BDAA COc1ccccc1CNC(=O)CC(C)=O 283215 DPAZAAMOYPROLF-UHFFFAOYSA-N 221.256 1.291 0 50 BDAA in-vitro Cc1[nH]ccc1C(=O)N1CCO[C@H](CF)C1 335200283 UFFWTMYSPLGWMN-SECBINFHSA-N 226.251 1.134 0 50 BDAA O=C(c1ccc[nH]1)N1CC(C(F)(F)F)C1 336423368 MJLSIWFVAURACG-UHFFFAOYSA-N 218.178 1.649 0 50 BDAA CCO[C@H](C(=O)N1CC[C@H](N)C1)c1ccccc1 132239674 QSDKDDAXPFYOOC-STQMWFEESA-N 248.326 1.324 0 50 BDAA Cc1coc(C(=O)N[C@@H]2CCCSC2)n1 1616032181 IYOGSMDQVICGPW-MRVPVSSYSA-N 226.301 1.608 0 50 BDAA NCCc1c(C2CC2)[nH]n(-c2ccccc2)c1=O 12404878 JGLRUDADYMQXGE-UHFFFAOYSA-N 243.310 1.544 0 50 BDAA Cc1cccc(NCC2CC2)c1C(N)=O 127756484 CIPQTDVSOXCMCF-UHFFFAOYSA-N 204.273 1.916 0 50 BDAA C[C@H]1COC[C@@H](C)N1C(=O)[C@H]1CCC[C@H](N)C1 262638491 QHPQFGRSHBFWIM-USZNOCQGSA-N 240.347 1.140 0 50 BDAA COC(=O)c1cnc(N2CC[C@@H]3CCC[C@H]32)nc1 408107221 MZXADTRIYISGSY-GXSJLCMTSA-N 247.298 1.642 0 50 BDAA NCC[C@H]1CCCN(c2ncnc3[nH]ccc23)C1 420241458 LKALSCKENZDLSR-SNVBAGLBSA-N 245.330 1.523 0 50 BDAA Cc1cc(C)nc(N[C@@H]2CCC[C@H]2N(C)C)n1 623051535 ZEAMKQISYKAMNL-VXGBXAGGSA-N 234.347 1.988 0 50 BDAA COCC1(CN[C@H]2CCNC(=O)CC2)CCC1 396744973 XHYXLGLJAFDVAA-LLVKDONJSA-N 240.347 1.061 0 50 BDAA C[C@@H]1CN(C(=O)[C@@H]2CCC(=O)NC2)[C@@H](C)[C@H]1C 399625987 SYQJBVNUVGOZQP-VPOLOUISSA-N 238.331 1.016 0 50 BDAA CC(C)c1noc(NCc2ncccn2)n1 853900907 KYKDSOLAKCBGGP-UHFFFAOYSA-N 219.248 1.595 0 50 BDAA O=C(N[C@H](O)C(Cl)(Cl)Cl)C1CCC1 1857798476 IOUPAWAEQHAUME-ZCFIWIBFSA-N 246.521 1.591 0 50 BDAA CCOC(=O)c1cc(CC)sc1NC(N)=O 212622 USRGIKSDNHTREK-UHFFFAOYSA-N 242.300 1.978 0 50 BDAA CCN1CCC(N2CCC[C@H](CO)C2)CC1 280473 KIDHIAQSMIHXPR-LBPRGKRZSA-N 226.364 1.175 0 50 BDAA C[C@@H]1CNC(=S)N(c2ccccc2)[C@H]1O 390837 MTLVYJSPEQQYHY-SCZZXKLOSA-N 222.313 1.336 0 50 BDAA COC(=O)COc1ccc2oc(=O)cc(C)c2c1 617706 KECDOAHYSVDJHW-UHFFFAOYSA-N 248.234 1.653 0 50 BDAA CC(=O)c1c(C)nn([C@@H](C)CC(=O)O)c1C 818956 UHEKEXSWYZMSDA-LURJTMIESA-N 224.260 1.738 0 50 BDAA CCOC(=O)[C@H]1CC[C@H]2CCCCN2C1=O 1641328 LVUMZRALTVHCSE-ZJUUUORDSA-N 225.288 1.341 0 50 BDAA COC(=O)[C@H]1CC[C@@](C)(C(N)=O)C1(C)C 1679963 ICJYRSYOGXZDBJ-HQJQHLMTSA-N 213.277 1.087 0 50 BDAA COCCN[C@@H](C)Cc1ccc(F)cc1 3680938 PCRMPYNSGZWFMH-JTQLQIEISA-N 211.280 1.993 0 50 BDAA C=CC(=O)OCCC(=O)OCCCC 116829434 XGLCPAAXEJBUMT-UHFFFAOYSA-N 200.234 1.449 0 50 BDAA CN(C)C(=O)N1CCC[C@@H](C(F)(F)F)C1 135867579 BSIFITRARIQKNM-SSDOTTSWSA-N 224.226 1.942 0 50 BDAA COC(=O)CC1=Nc2ccccc2NC(=O)C1 100121213 XVXKHWPPBXOWKF-UHFFFAOYSA-N 232.239 1.664 0 50 BDAA COC(=O)c1ccc(CN2CCOCC2)cc1 20302764 JENXYLLXQAOUJO-UHFFFAOYSA-N 235.283 1.305 0 50 BDAA O=C(O)CCCN1CCOc2cc(F)ccc21 118533358 KKUSZPDKGJGTFM-UHFFFAOYSA-N 239.246 1.889 0 50 BDAA Cc1cc(CN2CCOCC2)cc(C)c1O 20268119 RHTPQLQOEZCYEO-UHFFFAOYSA-N 221.300 1.841 0 50 BDAA CCOC(=O)[C@H]1CNC[C@H]2CCCC[C@H]21 306139615 TVVSTLWLDOBLBA-MXWKQRLJSA-N 211.305 1.575 0 50 BDAA Cn1ccnc1NC(=O)[C@@H]1CCC(F)(F)C1 335202240 PAVHICUHAPWRSX-SSDOTTSWSA-N 229.230 1.794 0 50 BDAA CCOC(=O)c1nc2ccc(F)cc2[nH]1 71009251 HGLMFXKNPVUXTF-UHFFFAOYSA-N 208.192 1.879 0 50 BDAA CCn1nc(CN[C@H]2CCOC2)c2ccccc21 131429340 JTSPVATYELRHQG-NSHDSACASA-N 245.326 1.935 0 50 BDAA O=C(O)c1ccc(C(=O)N2C[C@@H]3CCC[C@H]3C2)o1 160131989 POMZMPXIHSPSOR-IUCAKERBSA-N 249.266 1.850 0 50 BDAA Nc1cn2ccc(Br)cc2n1 89228971 GJNUCHYUWAFTGQ-UHFFFAOYSA-N 212.050 1.679 0 50 BDAA in-vitro COc1ccc(Cc2ncc3c(n2)CNC3)cc1 131705605 QOWGGJXIRUEKEV-UHFFFAOYSA-N 241.294 1.679 0 50 BDAA O=C1N(C2CCCC2)CCC[C@@]12CCNC2 261361072 CPTDDUWWBBIGKE-ZDUSSCGKSA-N 222.332 1.531 0 50 BDAA O=C([C@H]1CC=CCC1)N1[C@H]2CC[C@@H]1[C@@H]1CNC[C@@H]12 534584934 UUWHKFYLESZLQU-PDWCTOEPSA-N 246.354 1.552 0 50 BDAA CC(C)[C@@H](NC(=O)c1ccon1)c1nccn1C 299783354 YJFDDJIOCZIKGI-SNVBAGLBSA-N 248.286 1.535 0 50 BDAA C[C@@]12CCCN1C(=O)[C@@H](c1ccccc1)NC2=O 828328339 GYHIFPMDJGXDNC-RISCZKNCSA-N 244.294 1.239 0 50 BDAA Cc1cnc(C(=O)O)c(Br)c1 66322851 BAFGEDISONEYIX-UHFFFAOYSA-N 216.034 1.851 0 50 BDAA in-vitro CC(F)(F)c1noc(CNC(=O)NC2CC2)n1 1875282748 QSVDOFNFXZPGFE-UHFFFAOYSA-N 246.217 1.143 0 50 BDAA Cn1ncc2nc(Cl)nc(Cl)c21 72267045 ILSHTSRLVMUZKS-UHFFFAOYSA-N 203.032 1.670 0 50 BDAA in-vitro Cn1ncc2c1C[C@H](C(=O)O)[C@H](C(F)(F)F)N2 1772718101 SNJRXZVRNBGZCC-MHTLYPKNSA-N 249.192 1.020 0 50 BDAA C=CC(=O)N1CC[C@@H](Oc2ccccc2F)C1 1776007085 MKXBGTACQJENEM-SNVBAGLBSA-N 235.258 1.991 0 50 BDAA C=CC(=O)NCc1cccc(C(=O)NC2CC2)c1 1336726431 TUYWMESTUKZPNS-UHFFFAOYSA-N 244.294 1.381 0 50 BDAA CC(C)(C)OC(=O)NC1([C@@H]2CCNC2)CC1 38272238 QJTCVIHNVLALCL-SECBINFHSA-N 226.320 1.653 0 50 BDAA in-vitro C=CC(=O)NCc1ccc(Cn2cccn2)cc1 408515259 URLKRVJGNHXJLO-UHFFFAOYSA-N 241.294 1.734 0 50 BDAA O=C(C1[C@@H]2CCCC[C@@H]12)N1CCC[C@@H](CO)C1 225795075 XLKSHBUSHLMQCZ-IJLUTSLNSA-N 237.343 1.654 0 50 BDAA Cc1ccc(O)c(CN(C)C[C@H]2CCOC2)n1 93839760 PYQPXEPSGMGLFM-LLVKDONJSA-N 236.315 1.564 0 50 BDAA Cc1ccc(-c2cnc(CNC(=O)CO)o2)cc1 1857527697 HVNNSOSHPOAUOE-UHFFFAOYSA-N 246.266 1.259 0 50 BDAA C1C[C@H](N2CCc3[nH]nc(C4CC4)c3CC2)CO1 1857709774 QRMNJJUUSWPTPE-NSHDSACASA-N 247.342 1.477 0 50 BDAA CN(C)c1nc(Cl)ncc1Br 4208958 JAYGQJGPTKZUKQ-UHFFFAOYSA-N 236.500 1.959 0 50 BDAA in-vitro CC1(C)C[C@@H]1C(=O)N(CC(=O)O)C1CC1 232800095 GDIBOOAZGSNTAK-MRVPVSSYSA-N 211.261 1.108 0 50 BDAA CCOC(=O)c1c(C)nn2c1NCCC2 233701196 BUVVWAPTWJHEJT-UHFFFAOYSA-N 209.249 1.184 0 50 BDAA CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)O 21969040 MSJXONVQCMKJDI-UHFFFAOYSA-N 249.675 1.410 0 50 BDAA in-vitro CCOc1cc(CNc2ncn[nH]2)ccc1OC 16577478 FZFSUMSWTJHCMV-UHFFFAOYSA-N 248.286 1.824 0 50 BDAA Cc1nc(O)nc(C)c1CCC(=O)N1CC=CC1 1857687642 XRTJEJKXULELJV-UHFFFAOYSA-N 247.298 1.130 0 50 BDAA CCc1ncc(CNc2nnc(C)c(C)n2)[nH]1 1655896531 PZMVLZHSZWTANX-UHFFFAOYSA-N 232.291 1.386 0 50 BDAA CC(C)OCCCNc1cnc(N)c(Cl)n1 849478304 PQNXDVYWEXQUFJ-UHFFFAOYSA-N 244.726 1.939 0 50 BDAA C[C@H]1CNCC[C@H]1NC(=O)CCc1ccncc1 262818284 PIDYMKMKPSGKNG-WCQYABFASA-N 247.342 1.128 0 50 BDAA c1cc(CN(C[C@H]2CCCN2)C2CC2)no1 328607701 WQODWJWSMGPQRF-SNVBAGLBSA-N 221.304 1.391 0 50 BDAA COC(=O)[C@@H]1[C@H]2C[C@@]1(c1cncc(C)c1)CO2 2325873409 GFOWCPABFNNWKY-MDZLAQPJSA-N 233.267 1.220 0 50 BDAA N=C1c2c(oc3c2CCCC3)NC2=NCCCN12 1857795693 WJUPSMXRNGAOAF-UHFFFAOYSA-N 244.298 1.971 0 50 BDAA CC(C)=C(NC(=O)c1ccccc1)C(=O)N(C)C 174597 IPRCMNALNSCRQX-UHFFFAOYSA-N 246.310 1.799 0 50 BDAA CC(C)[C@H](NC(=O)c1ccco1)C(=O)O 185619 SGPKMOKGOBWXPC-QMMMGPOBSA-N 211.217 1.119 0 50 BDAA CC(C)(C)C(=O)NC[C@H](O)c1ccccc1 405602 HYMFWOJCXBWXGX-NSHDSACASA-N 221.300 1.882 0 50 BDAA CC(=O)NCCOc1ccccc1Cl 3163404 AFFVPQOZQUCFCD-UHFFFAOYSA-N 213.664 1.855 0 50 BDAA COc1cccc(CCC(N)=O)c1Cl 4542852 MXVVNUOTLYUCFF-UHFFFAOYSA-N 213.664 1.767 0 50 BDAA CCCC[C@]1(C(=O)OCC)CCOC1=O 4582535 HSKWKXQBYGPEEJ-LLVKDONJSA-N 214.261 1.673 0 50 BDAA O=C1NC(=O)[C@@H](c2cccc(Cl)c2)N1 4945754 WPJLWWOKUOJTOU-SSDOTTSWSA-N 210.620 1.221 0 50 BDAA COc1ccc(S(=O)(=O)N(C)C)c(C)c1C 6747418 NYWANQPPIKBRCS-UHFFFAOYSA-N 243.328 1.562 0 50 BDAA Oc1ccc(-c2n[nH]cc2-c2c[nH]cn2)c(O)c1 9358723 YNRRQFJFMPDKQJ-UHFFFAOYSA-N 242.238 1.878 0 50 BDAA CC(C)(C)OC(=O)/C=C1/NC(=O)CS1 141611547 WROGFZSEYAXFKX-DAXSKMNVSA-N 215.274 1.033 0 50 BDAA C[C@@H]1CN(Cc2ccccc2CN)C[C@@H](C)O1 21952920 OYLCGJSRLTUEOC-VXGBXAGGSA-N 234.343 1.755 0 50 BDAA Cn1cc(CN2CCCC[C@H]2c2cc[nH]n2)nn1 329073856 OZTWRHKBAAJYGW-LBPRGKRZSA-N 246.318 1.265 0 50 BDAA CC(C)(C)OC(=O)NC1(C(=O)O)CC1 57220 DSKCOVBHIFAJRI-UHFFFAOYSA-N 201.222 1.128 0 50 BDAA biogenic CC(C)(C)OC(=O)N[C@H](CCCCN)C(=O)O 2555028 DQUHYEDEGRNAFO-MRVPVSSYSA-N 246.307 1.093 0 50 BDAA biogenic CCCCO[C@@H](C)n1cc(C)c(=O)[nH]c1=O 3901825 DPFIWTZRICNDSB-VIFPVBQESA-N 226.276 1.180 0 50 BDAA COC(=O)c1[nH]c2cccc(C)c2c1N 4343315 DDUWWLMBKLMKSH-UHFFFAOYSA-N 204.229 1.845 0 50 BDAA CCOc1ccc(C)cc1S(N)(=O)=O 36948603 DPGOTEGIJVQWMT-UHFFFAOYSA-N 215.274 1.041 0 50 BDAA Cc1nnc(NC(=O)C2(CF)CCC2)s1 335464099 HMIHLVWOUJEQSA-UHFFFAOYSA-N 229.280 1.925 0 50 BDAA Cc1c(C(=O)N[C@H]2CC[C@H](F)C2)cnn1C 336440829 WUIIWQVKQCDVBV-IUCAKERBSA-N 225.267 1.349 0 50 BDAA COc1ccc(Br)c(C=O)n1 79048176 DIEXLHDCCJFFON-UHFFFAOYSA-N 216.034 1.665 0 50 BDAA in-vitro CC(C)c1noc(N(C)C[C@@H](C)C(=O)O)n1 263543375 FGTNLXIHLXOCGP-SSDOTTSWSA-N 227.264 1.350 0 50 BDAA COC(=O)c1cc(C)nn1-c1ccccc1 196750170 XQKCOSKXSLTXPE-UHFFFAOYSA-N 216.240 1.967 0 50 BDAA C[C@@H]1C[C@H](N2CCC[C@@H](c3ccn[nH]3)C2)C(=O)O1 229220636 ONZMSXVIEJGXSX-FOGDFJRCSA-N 249.314 1.293 0 50 BDAA CC(=O)NC1CC(C)(C)N([O])C(C)(C)C1 84843266 UXBLSWOMIHTQPH-UHFFFAOYSA-N 213.301 1.490 0 50 BDAA O=C(O)[C@@H]1[C@H]2C[C@H]2CN1C(=O)c1ccc(F)cc1 247367410 GDVQTWSMSQVCRX-LSJOCFKGSA-N 249.241 1.371 0 50 BDAA COC(=O)c1cnn2ccc(Cl)cc12 253496203 VLYUPRNNFYDULI-UHFFFAOYSA-N 210.620 1.774 0 50 BDAA CC[C@H](NC(=O)c1ccon1)c1ncnn1CC 534645914 UELBSDBMUUFIOD-QMMMGPOBSA-N 249.274 1.167 0 50 BDAA Cc1ccccc1OCC(=O)N1CCCC1 449379 OGBQIAQQPWQNOT-UHFFFAOYSA-N 219.284 1.996 0 50 BDAA COC(=O)c1cc(N)c(C(F)(F)F)cn1 318902674 QSRMQIUQOAIEPO-UHFFFAOYSA-N 220.150 1.469 0 50 BDAA CC[C@H](N)C(=O)N(C[C@@H]1C[C@H]1C)C(C)C 118967858 INTCXZSOEZECBY-VWYCJHECSA-N 212.337 1.617 0 50 BDAA CCN(C)C1(CNc2nccc(N)n2)CCCC1 584886976 DLHVLGPUOPGWHT-UHFFFAOYSA-N 249.362 1.735 0 50 BDAA CCc1onc(-c2ccc[nH]2)c1C(=O)O 675057927 RXMZWOQVDPZWNL-UHFFFAOYSA-N 206.201 1.930 0 50 BDAA CC(=O)N1CCC[C@H](COC(F)(F)F)C1 1875290237 HUQLIPNIRJJQNH-QMMMGPOBSA-N 225.210 1.781 0 50 BDAA COCC[C@H]1CCN(c2ccc(C(N)=O)cn2)C1 1875365178 KRWROWCTCZYMFE-SNVBAGLBSA-N 249.314 1.043 0 50 BDAA COC(=O)c1cc(C)c(Br)cn1 71787941 WNUFTWCRMKYPKE-UHFFFAOYSA-N 230.061 1.939 0 50 BDAA in-vitro CCCN1CC[C@@H](Nc2nccc(NCC)n2)C1 1506421764 MQCQBRXAKURRPO-LLVKDONJSA-N 249.362 1.805 0 50 BDAA Cc1ccccc1OC[C@@H](O)C(=O)N1CC=CC1 952968289 BOJMKQNAVKAOSH-GFCCVEGCSA-N 247.294 1.133 0 50 BDAA C=CC(=O)N1C[C@H](OC)Cc2ccccc21 888098779 OQTKGNVYQRPXEE-LLVKDONJSA-N 217.268 1.777 0 50 BDAA C=CC(=O)Nc1ccccc1CCC(N)=O 1776003390 MRRZWHYJFSNHCL-UHFFFAOYSA-N 218.256 1.229 0 50 BDAA COc1ccc(O[C@H](C)C(=O)N(C)C)cc1 61142548 IMSCGIAMEQIKAL-SECBINFHSA-N 223.272 1.551 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@H](F)C[C@H](CO)C1 79036420 ADBCBWSBSVSRHK-IUCAKERBSA-N 233.283 1.574 0 50 BDAA in-vitro CC(C)[C@H](O)CN[C@H](C)c1csnn1 398353341 YLTQELYTNXWYDP-VXNVDRBHSA-N 215.322 1.206 0 50 BDAA NS(=O)(=O)c1ccc2ccccc2c1 406428 SWBLLSQMOMPTMC-UHFFFAOYSA-N 207.254 1.487 0 50 BDAA in-vitro CCOc1ccc([C@@H]2CCC(=O)NC2=O)cc1 2469630 MCCJEXLTGJARAU-NSHDSACASA-N 233.267 1.606 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@H]2C[C@]21CO 110915745 NOSRZTLSBWIBHC-KWQFWETISA-N 213.277 1.378 0 50 BDAA in-vitro CC1=N[C@@H](C)C(=O)Nc2ccc(F)cc21 1615057752 IMSWCHAMEBRXEB-ZETCQYMHSA-N 206.220 1.975 0 50 BDAA COC(=O)CN1CCC(C)(C)NC(C)(C)C1 1615589078 WKYFVPGOTIWGKD-UHFFFAOYSA-N 228.336 1.012 0 50 BDAA O=C(CSc1ncn[nH]1)c1ccccc1 18095703 UJVOAHVGRTVDDA-UHFFFAOYSA-N 219.269 1.780 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@@H]2COC(=O)[C@@H]2C1 200301547 FLBVYWSEVCIARF-RKDXNWHRSA-N 241.287 1.416 0 50 BDAA CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OB(O)O 205693459 GNMGRDDGGNNGPH-KXUCPTDWSA-N 200.087 1.433 0 50 BDAA Nc1oc2ccc(F)cc2c(=O)c1C=O 2508403 XXNARJSQOPJACL-UHFFFAOYSA-N 207.160 1.327 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1C[C@H]2CCC(=O)[C@@H]2C1 22015573 MZQZNAQWIOWKSR-RKDXNWHRSA-N 225.288 1.832 0 50 BDAA in-vitro C=CC(=O)NCc1nc2cc(OC)ccc2n1C 820437578 ZCXLSRNHAVCSDF-UHFFFAOYSA-N 245.282 1.384 0 50 BDAA CC1=CCC[C@@H](C)[C@H]1CNCc1ncnn1C 152611201 OWMKWDJAEDGDTD-NEPJUHHUSA-N 234.347 1.897 0 50 BDAA O=C(c1ccncc1)N1CC[C@H]2NCCC[C@@H]2C1 299781003 QNKWGZQHUVCAQF-CHWSQXEVSA-N 245.326 1.296 0 50 BDAA O=C(Nc1cn[nH]c1)[C@@H]1CCC[C@H](F)C1 335110372 ABEAWDIPPQYICI-SFYZADRCSA-N 211.240 1.877 0 50 BDAA CN1CCN(C(=O)[C@H]2CCC[C@H](F)C2)CC1 335560380 CBMLTOWRQHJJRJ-QWRGUYRKSA-N 228.311 1.289 0 50 BDAA C[C@H](NC(=O)Nc1ccccc1)C(=O)O 39440 SWIUEMANOAFYHY-ZETCQYMHSA-N 208.217 1.281 0 50 BDAA biogenic,in-vitro O=C1CC[C@@H](C(=O)Nc2ccc(Cl)cc2)N1 61464 VMKVDCUAGWPHJJ-VIFPVBQESA-N 238.674 1.557 0 50 BDAA COC(=O)[C@H]1CC(=O)O[C@H]1c1ccccc1 227420 UTMMTSFNCUGDPF-ONGXEEELSA-N 220.224 1.464 0 50 BDAA C[C@H](SCCc1ccccn1)C(=O)O 271007 KGXMQKHBWDSVNQ-QMMMGPOBSA-N 211.286 1.830 0 50 BDAA Cc1cccc2c(C[C@H](N)C(=O)O)c[nH]c12 403081 KBOZNJNHBBROHM-JTQLQIEISA-N 218.256 1.431 0 50 BDAA in-vitro C[C@@H](CCC(=O)NC1CCCCC1)C(=O)O 618635 ORHBRNGIQYZQRP-VIFPVBQESA-N 227.304 1.936 0 50 BDAA O=C1CCCC[C@H]1N1C(=O)c2ccccc2C1=O 2028490 MJPKHSSFTWJJSX-LLVKDONJSA-N 243.262 1.794 0 50 BDAA CN(C)CCNC(=O)CSc1ccccc1 2636165 SBXWVNZZDFATGS-UHFFFAOYSA-N 238.356 1.457 0 50 BDAA CCN(CC)C(=O)CNc1ccccc1 3634727 DQKMLOJHVJGWCB-UHFFFAOYSA-N 206.289 1.967 0 50 BDAA CCC[C@@H](C)C(=O)N[C@@H]1CCSC1=O 4524566 MPVYGOCMNUHQEV-HTQZYQBOSA-N 215.318 1.571 0 50 BDAA O=c1[nH]c(-c2ccc3c(c2)OCO3)cs1 6664442 CEUZADRQHQQZQN-UHFFFAOYSA-N 221.237 1.832 0 50 BDAA Oc1ccc(Nc2nncc(O)n2)cc1 8741398 QUZOFJZBFGZQNI-UHFFFAOYSA-N 204.189 1.026 0 50 BDAA CC(C)(C)OC(=O)N1CCC[C@@H]2NC[C@@H]21 57219122 KQJIICGAXIAFIA-IUCAKERBSA-N 212.293 1.358 0 50 BDAA C1CC[C@@H](Cc2nc([C@@H]3CCOC3)no2)OC1 118973769 VOGNGRMCFHXQCL-ZJUUUORDSA-N 238.287 1.685 0 50 BDAA COCCn1cnc2ccc(C)cc2c1=O 60816440 ROXIJPNFWPQMER-UHFFFAOYSA-N 218.256 1.351 0 50 BDAA O=S(=O)(Cc1ccc(F)cc1)NC1CC1 16579096 YHASZYYBGFCYKI-UHFFFAOYSA-N 229.276 1.408 0 50 BDAA C[C@H](NC(=O)c1cccc(Cl)c1)C(=O)O 4201395 VYCDVTGBGFGGJV-LURJTMIESA-N 227.647 1.543 0 50 BDAA CCc1nc(CCNC(=O)[C@@H]2[C@H]3CCC[C@H]32)no1 332966220 UNWICACIPODKLT-GDGBQDQQSA-N 249.314 1.337 0 50 BDAA CC[C@H](Oc1ccccc1C)C(=O)NC 30753332 SIANIVYOFRPBGG-JTQLQIEISA-N 207.273 1.898 0 50 BDAA C[C@@H]1C[C@@H]1NC(=O)c1cncnc1C1CC1 333178659 LDJCSXQVIQYQPF-XCBNKYQSSA-N 217.272 1.492 0 50 BDAA CC(C)c1cc(C[C@@](C)(N)C(=O)O)ccc1O 71773413 VYGOZODJYPOFTR-CYBMUJFWSA-N 237.299 1.860 0 50 BDAA C[C@@H](C(=O)N1CCSCC1)C(C)(F)F 334183420 GHTKTKNVBFLIMA-ZETCQYMHSA-N 223.288 1.853 0 50 BDAA Cc1cc(NC(=O)N[C@@H]2CC[C@@H](F)C2)no1 334340952 IFBXZGDSASXKEL-HTQZYQBOSA-N 227.239 1.995 0 50 BDAA CCCc1cc(=O)n2c(C)cccc2n1 39409919 LVORIIZZMPAWFB-UHFFFAOYSA-N 202.257 1.955 0 50 BDAA O=C(O)c1nc(-c2cncnc2)ccc1Cl 32573357 NEYKBXMNKXHKPC-UHFFFAOYSA-N 235.630 1.890 0 50 BDAA Clc1cncc(OCCN2CCCC2)n1 40240101 YCTXOVQPGATDBV-UHFFFAOYSA-N 227.695 1.605 0 50 BDAA CCc1nnc(NCc2nnc3n2CCCC3)o1 95367499 FJKXPOOHKSEKSA-UHFFFAOYSA-N 248.290 1.172 0 50 BDAA Cc1cc(N2CCC[C@@H]2C)n2ncnc2n1 267698759 RLHJHAPTVUMZMX-VIFPVBQESA-N 217.276 1.421 0 50 BDAA CC(C)(C)OC(=O)NC[C@@H]1CCNC[C@@H]1F 95743087 YFIXLOOYHRDQJF-IUCAKERBSA-N 232.299 1.459 0 50 BDAA COc1nc(Br)ccc1CO 95830233 MTHRVTUIZBUYCH-UHFFFAOYSA-N 218.050 1.345 0 50 BDAA O=C(O)COCc1ccc(Cl)nc1 238613815 GOZPZRKIZDFBEN-UHFFFAOYSA-N 201.609 1.336 0 50 BDAA C1CC(c2nnc(NC[C@H]3CCCO3)o2)C1 95358414 FZLFREACGALQME-SECBINFHSA-N 223.276 1.928 0 50 BDAA C[S@](=O)c1ccc(Br)nc1 97757559 ZVUHIPJSZBEXED-SNVBAGLBSA-N 220.091 1.582 0 50 BDAA C=CC(=O)Nc1ccn(C2CCOCC2)n1 863971358 QEQRSWTUYLQWDU-UHFFFAOYSA-N 221.260 1.359 0 50 BDAA CC(C)NC(=O)NC[C@]1(N)C[C@H]2CC[C@H]1C2 725255266 XWAPXCZTVCYMSA-JBLDHEPKSA-N 225.336 1.212 0 50 BDAA Cc1cc(C)n2c(=O)cc(Cl)nc2c1 725244659 LFFYABXLKZMEFO-UHFFFAOYSA-N 208.648 1.965 0 50 BDAA CCOCCC(=O)N(C)C[C@@H]1CCCCN1C 584899519 YANGHHALWIVPMF-LBPRGKRZSA-N 242.363 1.356 0 50 BDAA Cc1nonc1CNC(=O)Cc1ccsc1 584885089 ZWFBRLVAOFUNNQ-UHFFFAOYSA-N 237.284 1.298 0 50 BDAA CCCCS(=O)(=O)N[C@@H]1CCC[C@H]1N(C)C 682256438 CQYJAYANFBQNIX-GHMZBOCLSA-N 248.392 1.189 0 50 BDAA Cc1cc(-c2noc(-c3cc(C)[nH]n3)n2)n[nH]1 1875345478 YXXAATFUXQXQCF-UHFFFAOYSA-N 230.231 1.467 0 50 BDAA CC(C)CS[C@@H](CC(=O)O)C(=O)O 2299567 YDHQINANGZTFLM-LURJTMIESA-N 206.263 1.304 0 50 BDAA Cn1ncc(Cl)c1C(=O)N[C@H]1C=CCCC1 1330668718 SEEMHASTHIBTKW-QMMMGPOBSA-N 239.706 1.912 0 50 BDAA COc1ccc(C(=O)CCN2CCOCC2)cc1 19313993 MARDRZQLSPCWMG-UHFFFAOYSA-N 249.310 1.600 0 50 BDAA in-vitro O=C(O)[C@H]1CC[C@@H](C(=O)O)[C@@H]2CCCC[C@H]12 60138439 FEMXBCRRAJLQAS-YNFQOJQRSA-N 226.272 1.988 0 50 BDAA in-vitro COc1ccc(F)cc1CSC[C@H](O)CO 86660410 CWCOGMUOSKBOGH-SNVBAGLBSA-N 246.303 1.421 0 50 BDAA Cc1cccc(NC[C@H](CO)[C@@H]2CCOC2)n1 281062033 SZFIPFLPCVOFIV-VXGBXAGGSA-N 236.315 1.447 0 50 BDAA CCOC(=O)c1cc2nc(Cl)ccn2n1 91691527 HVKZDATVDUBOCP-UHFFFAOYSA-N 225.635 1.559 0 50 BDAA in-vitro O=C(N[C@@H]1CCOC1)c1c[nH]c2cc(F)ccc12 188386942 GYPFUNUKTJNNST-SECBINFHSA-N 248.257 1.826 0 50 BDAA CC(C)(C)OC(=O)N1CC2(CC[C@H](O)C2)C1 95628896 YFPCKEAWCYQRAV-VIFPVBQESA-N 227.304 1.768 0 50 BDAA in-vitro Cc1cnc(NCc2cccnc2)nc1N(C)C 1529173731 PSOHLQSPKVPERN-UHFFFAOYSA-N 243.314 1.858 0 50 BDAA Cc1cc(O)ccc1N1C(=O)CCC1=O 4484357 JKGFTIFFVKCRHC-UHFFFAOYSA-N 205.213 1.354 0 50 BDAA O=C(O)CNc1ccc(Br)cc1 8702688 PEWAAAOJNYRFMW-UHFFFAOYSA-N 230.061 1.946 0 50 BDAA in-vitro O=C(Cc1ccc(F)cc1)NC[C@H]1CCCO1 917604 RZJRHKVMSWZDKP-GFCCVEGCSA-N 237.274 1.663 0 50 BDAA O=c1ncc(Br)cn1C1CCC1 1772718296 QWDAAVZHNXUDEL-UHFFFAOYSA-N 229.077 1.731 0 50 BDAA CNC(=O)[C@@H](C)Oc1ccccc1Cl 12380555 DPKQDTZOFREGNW-SSDOTTSWSA-N 213.664 1.853 0 50 BDAA C[C@H]1C[C@@H]1C(=O)NCCCn1ccnc1 12384705 DCFMCGAOVXBGHW-UWVGGRQHSA-N 207.277 1.045 0 50 BDAA CN1C(=O)CC[C@H](C(=O)O)[C@@H]1c1ccccc1 13718792 AHVBATBBFVYBGJ-JQWIXIFHSA-N 233.267 1.681 0 50 BDAA biogenic CC[C@@H](C)Sc1nc(O)cc(=O)[nH]1 18227436 WWGZKYNFFKZCFX-RXMQYKEDSA-N 200.263 1.366 0 50 BDAA S=C1SCCN1CN1CCCC1 19865123 RJBUWWWKRPBMCE-UHFFFAOYSA-N 202.348 1.373 0 50 BDAA CC(=O)Nc1cc(C2CCNCC2)ccn1 202114573 BLWLSQLZSBMUNX-UHFFFAOYSA-N 219.288 1.507 0 50 BDAA CC(C)(C)OC(=O)N[C@@H]1C[C@@H]2CC[C@@]1(N)C2 1857778201 NDLZRIWCERVVSO-YGOYTEALSA-N 226.320 1.781 0 50 BDAA CC(=O)N1CCN(Cc2cc(C)ccc2C)CC1 23281344 KDLAODMDHLOLEQ-UHFFFAOYSA-N 246.354 1.968 0 50 BDAA CC(C)c1cc(N[C@H]2CC[S@](=O)C2)ncn1 309461526 OZRJLBOZCGWCJH-FVMDXXJSSA-N 239.344 1.533 0 50 BDAA C[C@H]1CCN(C(=O)C2CC(F)(F)C2)[C@@H]1CO 336171017 VTTCKIPBWRCNNL-IONNQARKSA-N 233.258 1.261 0 50 BDAA CN(CC1(C)COC1)C1CSCCSC1 670436351 QCBUJYKEKWYUEQ-UHFFFAOYSA-N 247.429 1.803 0 50 BDAA O=C(NCC1CC1)[C@@H]1CCCO[C@H]1c1cc[nH]n1 2325754954 FMRUBDYGRGDGET-ZYHUDNBSSA-N 249.314 1.404 0 50 BDAA C[C@@H]1CC[C@H]2CN=C(N[C@H](C)c3ncco3)N2C1 2325801572 NTSHPMLVLACFPP-MXWKQRLJSA-N 248.330 1.795 0 50 BDAA CCOC(=O)C[P@](=O)(CC)OCC 2497864 BLHQMYLAXZLLHT-ZDUSSCGKSA-N 208.194 1.884 0 50 BDAA CC[C@H]1COCc2nnc(-c3ccn(CC)n3)n21 2356137055 PTDWLTDBJFFEFN-VIFPVBQESA-N 247.302 1.643 0 50 BDAA Brc1ccc(OC2CNC2)cc1 2548668 FWLCPBKLVSGXQV-UHFFFAOYSA-N 228.089 1.800 0 50 BDAA Cc1oc(CC(C)C)c(CN)c1C(=O)O 2586580 UDHBELQCCIULDQ-UHFFFAOYSA-N 211.261 1.943 0 50 BDAA Cc1ccc(C(=O)NCCCN(C)C)o1 2772588 LWSUFDUSBJZVNK-UHFFFAOYSA-N 210.277 1.270 0 50 BDAA OCCNCCCCOc1ccccc1F 2902091 XXPRBQYNRBGRTJ-UHFFFAOYSA-N 227.279 1.567 0 50 BDAA Cc1ccccc1CSc1nnnn1C 6302793 MWPGDDXVDGOAAF-UHFFFAOYSA-N 220.301 1.811 0 50 BDAA COc1ccc(CNC2CC2)c(OC)c1 8473059 LWUFIKVIDUKIGU-UHFFFAOYSA-N 207.273 1.956 0 50 BDAA NC[C@@H](O)c1ccccc1Br 8699498 LNRDJBNFUFLKON-MRVPVSSYSA-N 216.078 1.441 0 50 BDAA in-vitro CCN(CC)Cc1cc2n(n1)CCCNC2 309503995 JKQGGCAHPOZAMA-UHFFFAOYSA-N 222.336 1.218 0 50 BDAA O=C1c2ccc(O)cc2C(=O)N1c1nccs1 21005484 JTXICMVTOBXIRY-UHFFFAOYSA-N 246.247 1.649 0 50 BDAA NC(=O)c1cc2c(OC(F)F)cccc2[nH]1 121043479 OUFZRBWRVUISGR-UHFFFAOYSA-N 226.182 1.868 0 50 BDAA C[C@H](CCC(N)=O)C(=O)c1ccccc1 301187 DMYKTBJDQFBOGE-SECBINFHSA-N 205.257 1.771 0 50 BDAA biogenic CCOC(=O)[C@@H]1CC(c2ccccc2)=NNC1=O 1387383 UHDWMBABBXSTIR-SNVBAGLBSA-N 246.266 1.090 0 50 BDAA CCCCO[C@H](C)n1cc(Cl)c(=O)[nH]c1=O 2183547 FXBDLZPRXMFFKM-SSDOTTSWSA-N 246.694 1.525 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@@H](O)[C@H](F)C1 32915016 XRNLYXKYODGLMI-HTQZYQBOSA-N 219.256 1.326 0 50 BDAA in-vitro Cc1cc(C)c(C(=O)N2C[C@@H](C)N[C@H](C)C2)o1 153429270 ZPFVCSQCILPOCC-NXEZZACHSA-N 236.315 1.719 0 50 BDAA CC(C)(C)OC(=O)c1ccc(N)cc1O 37729900 JHTXKCAAVOPISU-UHFFFAOYSA-N 209.245 1.930 0 50 BDAA Cc1nn(C)c2ncnc(N[C@@H](CO)C(C)C)c12 72424552 HRXSMUGZOSIOGS-VIFPVBQESA-N 249.318 1.101 0 50 BDAA CCc1nc2c(F)cccc2n1CC(=O)O 216206819 KFHGZKVZJUNMGU-UHFFFAOYSA-N 222.219 1.822 0 50 BDAA OC[C@@]1(F)CCCN(C2CCCC2)C1 335959246 YMZVSMKKKVNGOV-LLVKDONJSA-N 201.285 1.725 0 50 BDAA CC(=O)N1C[C@@H]2CN(C)[C@@H](c3ccccc3)[C@@H]2C1 377819018 OQTCSUMWAJXRAH-ZNMIVQPWSA-N 244.338 1.768 0 50 BDAA Cc1ccc(C(=O)O)cc1N(C)S(C)(=O)=O 226088095 ALNWGEXSRHSNJJ-UHFFFAOYSA-N 243.284 1.089 0 50 BDAA CCC1(C)CN(C(=O)CCc2c[nH]cn2)C1 291120738 UYFPFESCVCEIDV-UHFFFAOYSA-N 221.304 1.601 0 50 BDAA CC(C)(C)OC(=O)[C@@H]1NCCSC1(C)C 96482543 IOMCQUXALFMUBK-QMMMGPOBSA-N 231.361 1.812 0 50 BDAA COC(=O)c1cccc(OC(F)(F)F)c1N 97756726 YJXGGECNRJYPDZ-UHFFFAOYSA-N 235.161 1.954 0 50 BDAA CNc1ncnc(NC)c1Br 96026688 HKDRCVLLSDEJNP-UHFFFAOYSA-N 217.070 1.323 0 50 BDAA Cn1cnc2cnc(-c3cccnc3)nc21 1239566628 OMWSFICYIPCVDW-UHFFFAOYSA-N 211.228 1.425 0 50 BDAA Cc1noc(-c2coc(CN3CCOCC3)c2)n1 96165868 PVJWHMILGMXRSG-UHFFFAOYSA-N 249.270 1.470 0 50 BDAA CCC[C@H]1CN(Cc2c[nH]cn2)C[C@@H]1N(C)C 92066131 XSANLIXFXYZWHP-AAEUAGOBSA-N 236.363 1.572 0 50 BDAA Fc1cccc(-n2ncnc2Cn2cnnc2)c1 96140861 MKIUFGRVLNCZCU-UHFFFAOYSA-N 244.233 1.046 0 50 BDAA CC1(C)CN(Cc2c[nH]cn2)CC[C@]1(C)O 91518844 SFHJUNYXLHGGSV-LBPRGKRZSA-N 223.320 1.393 0 50 BDAA C1C[C@]23CC[C@@]45CO[C@@]16CO[C@@](CC2)(CO4)[C@@]635 257358626 VKXGAYYYEJFWKR-QSLWVIQJSA-N 234.295 1.648 0 50 BDAA CCOC(=O)Cc1nc(C(F)(F)F)ccc1N 263624349 PNXTUTCAUQFSRE-UHFFFAOYSA-N 248.204 1.788 0 50 BDAA O=C(O)c1cncc(-c2cccc3ccnn23)n1 534671556 JVPQLAPPYNTGDG-UHFFFAOYSA-N 240.222 1.490 0 50 BDAA O=C(O)c1cnc(NC(=O)C2CCCC2)s1 719945039 GPNCXEQROPKLMQ-UHFFFAOYSA-N 240.284 1.970 0 50 BDAA N[C@]12C[C@@H]1CN(C(=O)OCc1ccccc1)C2 575440831 JUVCIMRPEDATGP-YPMHNXCESA-N 232.283 1.356 0 50 BDAA CC(C)(C)OC(=O)c1cc2c(N)ncnc2[nH]1 950697790 IODHEPNYPFJCGI-UHFFFAOYSA-N 234.259 1.495 0 50 BDAA Cc1nc(CC2CC2)oc1C(=O)Nc1cnn[nH]1 1875255140 VIQVWACPTNPNFO-UHFFFAOYSA-N 247.258 1.306 0 50 BDAA CCc1nc(CNC(=O)C2CCCC2)no1 1875298321 WWMLSPUGHMMEPY-UHFFFAOYSA-N 223.276 1.438 0 50 BDAA C=CC(=O)N1CCO[C@](CC)(C(F)(F)F)C1 1875366625 BTETWBRHYZWATQ-VIFPVBQESA-N 237.221 1.742 0 50 BDAA O=C(O)C1CC2(CCCN2C(=O)c2cc[nH]c2)C1 1875300486 FLXRUJIIWAOIMX-UHFFFAOYSA-N 248.282 1.484 0 50 BDAA C[C@H]1C[C@H](N)CN1C(=O)OC(C)(C)C 39084863 RDMVVTNPIKHJHP-YUMQZZPRSA-N 200.282 1.343 0 50 BDAA in-vitro CC(=O)c1sccc1OCC1OCCO1 170619332 UDEYTKQDTWGNNV-UHFFFAOYSA-N 228.269 1.702 0 50 BDAA O=C(COc1ccccc1)N[C@@H]1C[C@H]2OCC[C@@H]12 1074626987 AURIGUVEHOUFBU-YNEHKIRRSA-N 247.294 1.359 0 50 BDAA OCc1csc2cnc(Cl)nc12 97758754 NLHRDDSLPKKMCJ-UHFFFAOYSA-N 200.650 1.837 0 50 BDAA in-vitro Nc1c(C(F)(F)F)nn(C2CC2)c1C(=O)O 584880495 DRBRGIFMPQEPRM-UHFFFAOYSA-N 235.165 1.517 0 50 BDAA CCCC(=O)Nc1ccc(-n2cncn2)cn1 682967411 OCBYYTVHRJPFGK-UHFFFAOYSA-N 231.259 1.401 0 50 BDAA CC(=O)NCCN[C@@H](C)CC1CCCC1 119606320 UOMUDEXUSONBHT-JTQLQIEISA-N 212.337 1.681 0 50 BDAA O=C(O)[C@@H]1CC(c2ccccc2F)=NO1 819005 DAYPQGQLFQVFPV-VIFPVBQESA-N 209.176 1.403 0 50 BDAA in-vitro O=C(C[C@@H]1CC1(F)F)N1C[C@H]2C[C@@H](O)C[C@H]2C1 1800414400 QUDSTPGEVKJFDO-UTINFBMNSA-N 245.269 1.261 0 50 BDAA Cc1ccc(F)c(Cn2ncn(C)c2=O)c1 335602007 KATACZXVNGWYCL-UHFFFAOYSA-N 221.235 1.078 0 50 BDAA CC(C)(C)OC(=O)N1CCC[C@@H](F)C(=O)C1 110916212 WIJMFJCEVOJLQM-MRVPVSSYSA-N 231.267 1.925 0 50 BDAA in-vitro O=C(c1ccon1)N1CC(Oc2ccccc2)C1 589992255 QPHWUNHSNDQBTR-UHFFFAOYSA-N 244.250 1.578 0 50 BDAA N[C@H]1CC(=O)N(Cc2c(F)cccc2F)C1 11920019 AKPDJEPRKHDIBX-ZETCQYMHSA-N 226.226 1.024 0 50 BDAA COCCCNc1nc2ccccc2[nH]c1=O 13682979 URKIWZIOHIFCGF-UHFFFAOYSA-N 233.271 1.372 0 50 BDAA Cc1ccc(I)c(N)n1 15684440 QOAIVYVMHSWJDH-UHFFFAOYSA-N 234.040 1.577 0 50 BDAA CNCc1cnn(-c2cccc(OC)c2)c1 19088476 ZGPJXPOICQUTNV-UHFFFAOYSA-N 217.272 1.600 0 50 BDAA CC1(C)c2cc(O)ccc2O[C@@H]1N1CCOCC1 19864994 ACPKVLPHIUATOO-ZDUSSCGKSA-N 249.310 1.721 0 50 BDAA C=C(NC(=O)OCc1ccccc1)C(=O)O 2516280 QCHJVTWVRPQBBU-UHFFFAOYSA-N 221.212 1.511 0 50 BDAA in-vitro Cc1ccc(C(N)=O)cc1Br 45937 HAUIONXDUJDQSK-UHFFFAOYSA-N 214.062 1.856 0 50 BDAA in-vitro CCC[C@H]1CCN([C@H]2CCN(C)C2=O)C1 257365169 UTBIAVQUCWIUAP-QWRGUYRKSA-N 210.321 1.339 0 50 BDAA CC[C@@](C)(O)c1cn(C[C@H]2CCCCO2)nn1 310298370 PMBNNIMEPZNHJB-ZYHUDNBSSA-N 239.319 1.465 0 50 BDAA S=C(Nc1ccccc1)N1CCOCC1 28362 PMYMYVBNBAVIRT-UHFFFAOYSA-N 222.313 1.716 0 50 BDAA COc1ccc2c(CC(=O)O)cc(=O)oc2c1 56577 ZEKAXIFHLIITGV-UHFFFAOYSA-N 234.207 1.429 0 50 BDAA biogenic,in-vitro C[C@@](O)(c1ccncc1)[C@](C)(O)c1ccncc1 57591 GBOSNRFNGIFXLO-ZIAGYGMSSA-N 244.294 1.592 0 50 BDAA CCn1c2ccccc2c2nnc(NN)nc21 241710 XYDZEWLSHNZMFH-UHFFFAOYSA-N 228.259 1.285 0 50 BDAA aggregator COc1ccc(CN2C(=O)[C@H](C)[C@@H](C)C2=O)cn1 131926856 COYINIVAUPBOBV-RKDXNWHRSA-N 248.282 1.231 0 50 BDAA C[C@@H]1CC[C@H](NC[C@H]2CN(C)CCO2)C[C@H]1C 252552199 QDKBVOPWMUJSEI-MQYQWHSLSA-N 240.391 1.731 0 50 BDAA Cc1ccn(-c2cc3c(cc2C(N)=O)OCO3)n1 65410586 VDHQOJIBLUJGBB-UHFFFAOYSA-N 245.238 1.008 0 50 BDAA C[C@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1C(=O)O 39941248 IFPZGYNNPYYDGA-DTWKUNHWSA-N 243.303 1.964 0 50 BDAA in-vitro COc1cc(Cl)cnc1CC(=O)O 214321338 IFSLMNRPDYWKOG-UHFFFAOYSA-N 201.609 1.371 0 50 BDAA Cn1nncc1-c1ccc(C(=O)O)cc1 128675325 OTAFRUNRXUCRGC-UHFFFAOYSA-N 203.201 1.180 0 50 BDAA O=C1CC2(CCN(Cc3ccccc3)CC2)NN1 8729973 GAWGGDNMPCOVJM-UHFFFAOYSA-N 245.326 1.046 0 50 BDAA CS(=O)(=O)N1CCC[C@@H]1c1cccc(F)c1 35476447 XZVCCWWEVLLELD-LLVKDONJSA-N 243.303 1.922 0 50 BDAA Cc1co[nH]c1=NC(=O)[C@H](C)C(F)(F)F 335698190 JSLJRCPGSCVWIE-YFKPBYRVSA-N 222.166 1.542 0 50 BDAA C[C@H]1CC2(C[C@H](C)C1CO)OCCO2 45071557 LCLRRODHUMQPOW-IUCAKERBSA-N 200.278 1.404 0 50 BDAA Cc1nc2c([nH]1)CN(C(=O)C[C@H]1CCOC1)CC2 426405187 UBUIJPWSOWULFN-SNVBAGLBSA-N 249.314 1.029 0 50 BDAA COC(=O)C[C@@H]1CNCc2ccccc21 238344773 SUEMITZJWUCAFY-SNVBAGLBSA-N 205.257 1.437 0 50 BDAA O=C1NCCCC[C@H]1N[C@H]1C[C@H]2CC[C@H]1C2 250831479 JGTGYIRLAVRRBR-YFKTTZPYSA-N 222.332 1.433 0 50 BDAA CC(C)(C)OC(=O)N1CCC[C@H]([C@H]2C[C@H]2N)C1 259218195 JTZPMOKTICLZRH-HBNTYKKESA-N 240.347 1.981 0 50 BDAA CC(C)(C)[C@@]1(O)[C@@H]2[C@H]([C@H]3C=C[C@H]2C3)[C@H]1O 257358929 XIAFODZMRCLGFD-ODXBXFEASA-N 208.301 1.576 0 50 BDAA O=C1C2=C(CCCC2)C(=O)N1Br 252507922 WXDJAIACPITNNA-UHFFFAOYSA-N 230.061 1.536 0 50 BDAA C=CC(=O)Nc1cccc2c1CCN2C(C)=O 863971467 UKTXJUSHBHUPOG-UHFFFAOYSA-N 230.267 1.720 0 50 BDAA C=CC(=O)N[C@]1(CO)CCc2ccccc21 1875376373 VCQPPNWVFBFEPF-ZDUSSCGKSA-N 217.268 1.123 0 50 BDAA CCc1csc(N(C)Cc2nc(=O)o[nH]2)n1 882511377 QQTHCYQXLNJAFG-UHFFFAOYSA-N 240.288 1.018 0 50 BDAA CCc1nc(CN2CCC(F)(F)CC2)n[nH]1 796543504 WOZCPDWFFSELLA-UHFFFAOYSA-N 230.262 1.598 0 50 BDAA O=C(O)c1cccn2c(Br)cnc12 76914408 ZXMYLMDOAKZVIA-UHFFFAOYSA-N 241.044 1.795 0 50 BDAA in-vitro O=C(O)/C=C\C(=O)NCC1CCCCC1 204655329 VGURNDUAODAGEO-SREVYHEPSA-N 211.261 1.324 0 50 BDAA CC1(C)C[C@H](NC(=O)/C=C/c2ncc[nH]2)CCO1 408522221 FODLMOJZQCVZHI-HMDXOVGESA-N 249.314 1.497 0 50 BDAA Cc1occc1CN[C@@H](CCO)C(F)F 585118488 QOJGVKSCVJBMML-VIFPVBQESA-N 219.231 1.694 0 50 BDAA Cc1ccc(N2Cc3nc(C)nc(O)c3C2)nn1 641690796 SMXVAFFOVKBWCQ-UHFFFAOYSA-N 243.270 1.109 0 50 BDAA c1n[nH]cc1CSc1nnnn1C1CC1 683902168 RSRQFTRPBJDYJW-UHFFFAOYSA-N 222.277 1.023 0 50 BDAA CO[C@H]1CC[C@H](Nc2ncnc(N)c2Cl)C1 300372436 XBGLPEREQOROIA-BQBZGAKWSA-N 242.710 1.692 0 50 BDAA CCOC(=O)Cc1cc(OC)ccc1OC 396066 RNNQUXSAPFQIOP-UHFFFAOYSA-N 224.256 1.809 0 50 BDAA in-vitro Cn1cnnc1-c1ccc(Br)cn1 228237993 DEIJUOZZEGNVJJ-UHFFFAOYSA-N 239.076 1.640 0 50 BDAA CC(C)N(C)C(=O)c1ccc(CN)cc1 12481065 CINROHPPTHQGJY-UHFFFAOYSA-N 206.289 1.626 0 50 BDAA in-vitro CC1(C)OC[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1 2016441 NKZDPBSWYPINNF-BZNPZCIMSA-N 230.260 1.014 0 50 BDAA biogenic,in-vitro Cc1cc(C)nc(Nc2nc(C)n[nH]2)n1 18244288 ADAWETSAVXSBNR-UHFFFAOYSA-N 204.237 1.264 0 50 BDAA CC(C)[C@H]1C(=O)N(C)CCN1C(=O)C1(C)CC1 19771211 QFXWLXJAEHORQX-JTQLQIEISA-N 238.331 1.112 0 50 BDAA Oc1cccc([C@@H](O)CNCc2cccnc2)c1 19797547 LGVNPTXVXXPSPH-AWEZNQCLSA-N 244.294 1.610 0 50 BDAA CCc1ncc(C(=O)N(C)CC2(C)COC2)cn1 1857691079 YPARCFQWAIYACR-UHFFFAOYSA-N 249.314 1.148 0 50 BDAA CCOC(=O)c1ccc2c(c1)OCCO2 9925809 LIQWCKWRILLHAQ-UHFFFAOYSA-N 208.213 1.635 0 50 BDAA in-vitro Nc1ccc(Br)c(C(=O)O)c1 12956785 FEXDUVBQBNYSQV-UHFFFAOYSA-N 216.034 1.730 0 50 BDAA in-vitro COC(=O)C[C@@H](N)c1ccc(F)cc1F 20577510 FCVSGKVSVMNVBK-SECBINFHSA-N 215.199 1.528 0 50 BDAA in-vitro C[C@@H]1CN(Cc2cccc(CN)c2)CCO1 22220231 QEQIEYOHDKYEOM-LLVKDONJSA-N 220.316 1.366 0 50 BDAA in-vitro CCCC(=O)NC1CCC(N(C)C)CC1 421694013 UEGGQQYFYUNTCV-UHFFFAOYSA-N 212.337 1.776 0 50 BDAA NC(=O)[C@@H]1CCN(C[C@H]2C[C@@H]2c2ccccc2)C1 361285449 CTKZHCHATGQJON-MGPQQGTHSA-N 244.338 1.597 0 50 BDAA O=C(NC[C@@H]1CCCO1)c1n[nH]cc1C1CC1 2325766162 KCERQYGHDTUCDJ-VIFPVBQESA-N 235.287 1.196 0 50 BDAA Cc1nn(-c2ccccc2)c(Cl)c1C(N)=O 40284 QLNZRHXJKIOJHN-UHFFFAOYSA-N 235.674 1.933 0 50 BDAA O=C(NC1CCCCC1)c1cnn2cccnc12 1063818 LVODHWYJMRBZAX-UHFFFAOYSA-N 244.298 1.792 0 50 BDAA CCOC(=O)CCNC(=O)c1ccccc1 2495465 OEKIULQFBZZRGS-UHFFFAOYSA-N 221.256 1.370 0 50 BDAA CCn1cc(-c2csc(N)n2)c(C)n1 2537671 XTCYXUNFSOUYPJ-UHFFFAOYSA-N 208.290 1.917 0 50 BDAA CCOC(=O)CNC(=S)Nc1ccccc1 2565550 XMDBJTMVHHYSFG-UHFFFAOYSA-N 238.312 1.536 0 50 BDAA C[C@@H]1CCC(CC(=O)O)(CC(=O)O)C1 4759603 NSIWGWOIAUQJFI-SSDOTTSWSA-N 200.234 1.742 0 50 BDAA CN1C(=O)/C(=C/c2ccccc2O)N(C)C1=S 4893783 HQBUBASYMSHXNO-CLFYSBASSA-N 248.307 1.422 0 50 BDAA O=C(O)[C@H](O)COc1cccc2ccccc12 6118683 CFQFHRDQYGTGFA-LLVKDONJSA-N 232.235 1.664 0 50 BDAA COc1ccc(-c2cc[nH]c(=O)n2)cc1 8492838 HRLRMYOMZYYDCE-UHFFFAOYSA-N 202.213 1.446 0 50 BDAA COC(=O)Cc1cccc(CC(=O)O)c1 116521683 CVSJWBIWUPDLBV-UHFFFAOYSA-N 208.213 1.029 0 50 BDAA CC1(NC(=O)[C@@H]2CC23CCNCC3)CCC1 228861587 RUKAFFVROXQTGW-JTQLQIEISA-N 222.332 1.435 0 50 BDAA O=C(C1CC1)N1CCCN(Cc2ccco2)CC1 119053868 OZIFGNVRWPLZDE-UHFFFAOYSA-N 248.326 1.724 0 50 BDAA O=C(CN1CCOCC1)NC1CCCCCC1 20160590 VXFTUZSNADRBCP-UHFFFAOYSA-N 240.347 1.158 0 50 BDAA CN1CC[C@@](C)(Cn2ccnc2-c2c[nH]cn2)C1 71479537 OBZORYWYOOFRNA-CYBMUJFWSA-N 245.330 1.615 0 50 BDAA CN(CCCC(N)=O)C(=O)OC(C)(C)C 67127676 MQUJQTSTRHEWJS-UHFFFAOYSA-N 216.281 1.119 0 50 BDAA CC(C)(C)OC(=O)N[C@H](CO)CC(F)F 306405825 FIGRNQDEWAYPRM-LURJTMIESA-N 225.235 1.527 0 50 BDAA COc1nccc(C=O)c1Br 230814687 ZZLNABLXMDDFHP-UHFFFAOYSA-N 216.034 1.665 0 50 BDAA C[C@@H](Oc1ccccc1-c1cnn(C)c1)C(N)=O 32597968 IFMFBTUYLUAHBA-SECBINFHSA-N 245.282 1.340 0 50 BDAA CC(C)=CC(=O)N1CCCn2cncc2C1 72161049 YSJMYAYWNUPQOU-UHFFFAOYSA-N 219.288 1.582 0 50 BDAA O=C(CC(F)(F)F)NCc1nncn1C1CC1 331765836 LOGMZEDDJRBQHV-UHFFFAOYSA-N 248.208 1.182 0 50 BDAA CCOC(=O)[C@H](C(C)=O)C(=O)Nc1ccccc1 34397939 MRTIPUVIZFFIRM-LLVKDONJSA-N 249.266 1.393 0 50 BDAA CCCn1c(Cl)nc2c(C)nn(C)c2c1=O 74941311 VDCNGFQQPGUHJP-UHFFFAOYSA-N 240.694 1.502 0 50 BDAA C[C@H](N[C@H]1C[C@@H]2C[C@@H]2C1)c1ccc(O)nn1 333355076 BWNXFHMBVUZPGW-QEYWKRMJSA-N 219.288 1.631 0 50 BDAA C[C@]1(NC(=O)CCn2ccnn2)CC=CCC1 333729971 JQRIHYCWAJUZPZ-LBPRGKRZSA-N 234.303 1.283 0 50 BDAA CN(C)C1CN(C(=O)C(C)(C)C(F)F)C1 336368028 OPVOJTZJSREMMT-UHFFFAOYSA-N 220.263 1.050 0 50 BDAA CC(=O)N1CCC([C@H]2CCCCN2)CC1 82952490 DLVLRGKDKMWYFZ-GFCCVEGCSA-N 210.321 1.387 0 50 BDAA C[C@@H](NC(=O)CCC(C)(C)C)c1nc(N)n[nH]1 426633830 HBEYFQRFOSZOQL-SSDOTTSWSA-N 239.323 1.390 0 50 BDAA C[C@@H]1CN(C(=O)CCC(F)(F)F)C[C@]1(C)O 92037664 HPMJABXUPVVYDX-APPZFPTMSA-N 239.237 1.558 0 50 BDAA Cc1ncncc1C(=O)NCC1(O)CCCCC1 97568801 GBRSHYGQHFDPBT-UHFFFAOYSA-N 249.314 1.210 0 50 BDAA C[C@H]1C[C@@H](C)C[C@H](OS(=O)(=O)O)C1 247651452 NLZXYVZEEQNJLB-JIGDXULJSA-N 208.279 1.631 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@@H]2C[C@H](N)C[C@H]21 252506401 SIDLVNZIPCOTFU-KXUCPTDWSA-N 226.320 1.733 0 50 BDAA C[C@@]1(C(=O)O)CCCN1C(=O)C=C1CCC1 585134608 BUJJVIRYFMBOEY-LBPRGKRZSA-N 223.272 1.562 0 50 BDAA O=Cc1ccc(-c2cnc(C(=O)O)nc2)cc1 675070437 YTUQKYVNCJNROW-UHFFFAOYSA-N 228.207 1.654 0 50 BDAA C[C@H](O)[C@H]1CCN(C(=O)c2ccco2)C1 165963798 ISNBHQIHEFODKU-IUCAKERBSA-N 209.245 1.123 0 50 BDAA CC1(S(=O)(=O)NCc2cncc(F)c2)CC1 952883633 OJXFGOITDSWKPZ-UHFFFAOYSA-N 244.291 1.193 0 50 BDAA CC(C)[C@@H](N)C1(O)CC(CF)(CF)C1 958527530 BSCAPKZOQLDKMF-MRVPVSSYSA-N 207.264 1.420 0 50 BDAA CC(C)(C)OC(=O)N[C@@H]1CC[C@@]12C[C@H]2C(=O)O 1775955749 FJBAWEKTWJZKEW-SXMVTHIZSA-N 241.287 1.764 0 50 BDAA COc1cccc(N2N=C(C)C3(CCC3)C2=O)n1 899351668 QLGORTKWBGLQET-UHFFFAOYSA-N 245.282 1.983 0 50 BDAA OC[C@@H](O)CSC/C=C/c1ccccc1 86660544 XHSMXLXPVXBZHK-RPTYSRGTSA-N 224.325 1.786 0 50 BDAA CCn1cc(OC(=O)c2c(C)noc2C)cn1 170612105 HBWHUQZZXUIGFA-UHFFFAOYSA-N 235.243 1.727 0 50 BDAA C[C@H]1CN(CCc2ccncc2)[C@@H](C)CO1 225216251 FJNHWCPRAHWMHH-RYUDHWBXSA-N 220.316 1.733 0 50 BDAA Cc1nc([C@@H]2CCCCN2c2ncccn2)n[nH]1 225751642 MQDFKDZYYFVWMD-JTQLQIEISA-N 244.302 1.635 0 50 BDAA C[C@H](N)[C@@H]1CCCN(c2ncnc3[nH]ccc23)C1 643010646 SOFYPVQQRKAPOX-VHSXEESVSA-N 245.330 1.522 0 50 BDAA Cn1cc(-c2cc3c(Cl)ncnn3c2)cn1 1690107136 UFIRISYMYHBEJF-UHFFFAOYSA-N 233.662 1.783 0 50 BDAA COc1ccccc1N1CC[C@@H](CN)C1 11891654 CVGYDKVFXXSBNS-JTQLQIEISA-N 206.289 1.480 0 50 BDAA in-vitro COc1ccc(S(=O)(=O)N(C)C)cc1C 471074 FNDTWUAKIPDWDG-UHFFFAOYSA-N 229.301 1.254 0 50 BDAA COc1ccc(N[C@@H]2CCN(C)C[C@H]2C)cn1 252515137 HNWIKAZDULCWRD-ZYHUDNBSSA-N 235.331 1.842 0 50 BDAA CC[C@H](C(=O)O)N(CC)Cc1cnn(C)c1 261570387 GVDLQCHBVYGTNB-SNVBAGLBSA-N 225.292 1.105 0 50 BDAA Cc1ccc([C@@H](C)C(=O)NCCNC2CC2)cc1 170048216 QQHCIZKFNNEHDS-GFCCVEGCSA-N 246.354 1.967 0 50 BDAA C[C@H]1CCN(c2ncnc3[nH]ccc23)C[C@@H]1CN 643052369 YGSVBOOIEOIESN-UWVGGRQHSA-N 245.330 1.379 0 50 BDAA COc1cc(CCN)cc(OC)c1OC 1689 RHCSKNNOAZULRK-UHFFFAOYSA-N 211.261 1.214 0 50 BDAA biogenic,in-vivo Cc1[nH]c(=O)n(C(C)(C)C)c(=O)c1Cl 240079 NBQCNZYJJMBDKY-UHFFFAOYSA-N 216.668 1.253 0 50 BDAA biogenic,in-vitro Nc1ccc2ccccc2c1S(=O)(=O)O 1686994 GWIAAIUASRVOIA-UHFFFAOYSA-N 223.253 1.669 0 50 BDAA in-vitro NC(=O)c1cc(Br)ccc1N 2525095 LHAJKJQNMKXZSZ-UHFFFAOYSA-N 215.050 1.130 0 50 BDAA in-vitro Cc1ccc(OCCNCCO)cc1C 2931143 PXAUWIWDYIDUGE-UHFFFAOYSA-N 209.289 1.264 0 50 BDAA Cc1ccc(C(C)C)c(OC[C@H](O)CO)c1 6070651 XIHHEYPANRXLFS-LLVKDONJSA-N 224.300 1.850 0 50 BDAA COCCOCOc1ccc(C(C)=O)cc1 4831706 GHLVSOIOFYPLKU-UHFFFAOYSA-N 224.256 1.889 0 50 BDAA Cc1nnc(O)nc1Nc1ccc(O)cc1 8581266 ASJZEIGLFYBXEZ-UHFFFAOYSA-N 218.216 1.335 0 50 BDAA Cc1ccc(-c2cnc([C@@H]3CNC(=O)C3)[nH]2)cc1 20109949 WXQNULRVPRIQCK-NSHDSACASA-N 241.294 1.989 0 50 BDAA C[C@@H]1C[C@@H](C(=O)O)CN1C(=O)OC(C)(C)C 115841840 WZZGWPOKJCVJGU-HTQZYQBOSA-N 229.276 1.717 0 50 BDAA C=CC(=O)N1CCC(c2noc(C3CC3)n2)CC1 328598593 NLRWODYASSAVQC-UHFFFAOYSA-N 247.298 1.839 0 50 BDAA CN(C)C(=O)c1ccc(NCc2ccco2)nc1 32513834 OSUGCURHJWGCBF-UHFFFAOYSA-N 245.282 1.989 0 50 BDAA CCOC(OCC)[C@H](O)CSCC 71774082 QRLUSFRIZFDHDF-MRVPVSSYSA-N 208.323 1.500 0 50 BDAA COc1ccc(-c2n[nH]c(=O)c3nocc23)cc1 12336413 AVSDLKCPVLCUBK-UHFFFAOYSA-N 243.222 1.587 0 50 BDAA O[C@@]1(COc2cccc(F)c2)CCCNC1 38580675 CQYWOOFRSGOAIX-LBPRGKRZSA-N 225.263 1.319 0 50 BDAA CC(C)(C)OC(=O)N1CCc2ncc(N)cc2C1 36468297 YHALGDJDGQKVHY-UHFFFAOYSA-N 249.314 1.957 0 50 BDAA FC[C@@H]1CN(C[C@H]2CCSC2)CCO1 334860310 XMFAEQHEIHZQIG-NXEZZACHSA-N 219.325 1.410 0 50 BDAA C[C@@H]1CCN(Cc2cncnc2)CC1(F)F 336363924 BHKSBYRZCCRRPZ-SECBINFHSA-N 227.258 1.954 0 50 BDAA CC(=O)N1CCC2(CCCN(C)C2)CC1 213418663 HWVMIISPGNJXCF-UHFFFAOYSA-N 210.321 1.341 0 50 BDAA O=S1(=O)N=Cc2cc(Cl)ccc2O1 136592459 FSJOTWFQOBRYKY-UHFFFAOYSA-N 217.633 1.396 0 50 BDAA NNC1CCN(C(=O)OCc2ccccc2)CC1 49587346 DWGHTTWFCWLICZ-UHFFFAOYSA-N 249.314 1.251 0 50 BDAA CCO[C@@H]1C[C@H]1C(=O)Nc1ccc(C)nc1 178611053 FYELHIRQLRWSFD-GHMZBOCLSA-N 220.272 1.754 0 50 BDAA C[C@@H](C(=O)NC1(C(=O)O)CC1)c1ccc(O)cc1 426589176 XKDUULVWHQEDHO-MRVPVSSYSA-N 249.266 1.229 0 50 BDAA C[C@@H]1CC/C(=C\C(=O)N2CCC[C@@H]2C(=O)O)C1 269078630 BTOVVNCAUQBAGP-YIVZINCLSA-N 237.299 1.808 0 50 BDAA CCNC(=O)[C@H]1CCN(c2ncc(CC)cn2)C1 95390432 ZGZNMHIPOHHKNP-NSHDSACASA-N 248.330 1.001 0 50 BDAA CC[C@@H](SC)C(=O)Nc1c[nH]c(C(N)=O)c1 438192931 RRMXDJFCVXWASJ-MRVPVSSYSA-N 241.316 1.194 0 50 BDAA C=CC(=O)N1CC(OC)(c2ccccc2)C1 863971282 MVLABXCSBRMHHA-UHFFFAOYSA-N 217.268 1.557 0 50 BDAA CCC[C@@H](NC(=O)CSC)c1nccn1C 534585033 TWBVUFCCPLGQOP-SECBINFHSA-N 241.360 1.741 0 50 BDAA C[C@@H](Cn1ccnc1-c1ncc[nH]1)n1ccnc1 1940198186 SWDDGNCZOJDBMI-JTQLQIEISA-N 242.286 1.731 0 50 BDAA O=C1COC[C@@H](c2ccc(C(F)(F)F)cc2)N1 382641715 XEWLUIUJLIBKQK-VIFPVBQESA-N 245.200 1.893 0 50 BDAA CC1(C)C[C@@](C)(NC[C@@H]2CCC=CO2)C(=O)O1 685945152 YNTNOEGNGLZQCM-GXFFZTMASA-N 239.315 1.753 0 50 BDAA CCC[C@H](COC)NCCC(=O)OCC 70625703 GRQBLEVTPZPHLD-SNVBAGLBSA-N 217.309 1.344 0 50 BDAA in-vitro CC(C)n1ccc(C(=O)N[C@H](C)c2ncon2)n1 272157597 HFJLBUBASDXRMQ-MRVPVSSYSA-N 249.274 1.338 0 50 BDAA COC(CNC(=O)OC(C)(C)C)OC 39093364 QUUJLCMTXMSQHF-UHFFFAOYSA-N 205.254 1.130 0 50 BDAA in-vitro CC(C)[C@@H]1OCC[C@H]1C(=O)NC(C)(C)[C@H](C)O 408400477 SMHYNPADCFBXGD-AXFHLTTASA-N 243.347 1.323 0 50 BDAA CC(=O)c1ccc(N2C(=O)CN(C)C2=O)cc1 192414458 MTLRYUSWWJVWSH-UHFFFAOYSA-N 232.239 1.288 0 50 BDAA C=CC(=O)N[C@H](C1CCC1)[C@@H]1CCOC1 711854102 DTXAQAPSRVKSDK-ZYHUDNBSSA-N 209.289 1.494 0 50 BDAA Cc1cc(N2C[C@H](C)[C@@H]2C)n2ncnc2n1 663946460 KULHWMRCKKDJQW-CBAPKCEASA-N 217.276 1.277 0 50 BDAA CN(C)c1cc(-c2cccnc2N(C)C)ncn1 1875251090 LTQOLDJJVVQVAI-UHFFFAOYSA-N 243.314 1.671 0 50 BDAA COc1cc(C(=O)O)ccc1NC(=O)C1CC1 211403906 CBUSHSBEDAOJEH-UHFFFAOYSA-N 235.239 1.742 0 50 BDAA C[C@@H]1[C@@H](NC(=O)CCC(=O)O)CCC[C@H]1C 239119581 IVWRIOWFEJWQBO-UTLUCORTSA-N 227.304 1.792 0 50 BDAA O=C(O)c1csc(-c2ncccn2)n1 29866054 JLEFSHGKRSIMSK-UHFFFAOYSA-N 207.214 1.298 0 50 BDAA in-vitro CC[C@@]12C[C@H]1CN(C(=O)c1cnc(C)nc1O)C2 1800409403 FXCXLKMXKAAAMC-ZANVPECISA-N 247.298 1.363 0 50 BDAA C[C@@H]1C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1 32098872 MXKSXPYZNXUHEZ-SFYZADRCSA-N 229.276 1.717 0 50 BDAA in-vitro CC(C)n1ccc(C(=O)N2CCO[C@@H](C)C2)n1 264925627 UJIAZMKOAWPSKK-JTQLQIEISA-N 237.303 1.325 0 50 BDAA CCC(=O)NC[C@@]12CNC[C@]1(C(F)(F)F)C2 1615546537 OWGIHOHGOBMSSE-RKDXNWHRSA-N 236.237 1.055 0 50 BDAA C=CC(=O)NC[C@H]1CCO[C@H](C(C)C)C1 1262555672 CUEQISLODCCXEL-QWRGUYRKSA-N 211.305 1.740 0 50 BDAA Cc1cnc([C@H](C)NC(=O)c2cncc(O)c2)[nH]1 1857686696 CJXRAHYPLHVCHC-QMMMGPOBSA-N 246.270 1.310 0 50 BDAA C/C=C/CCCC(=O)N1C[C@@H]2CC[C@H](C1)[C@H]2N 1857702684 GTRXJBODMIUKGY-AXJJDKBISA-N 236.359 1.929 0 50 BDAA COc1ccc(Br)c2c1[C@@H](O)CN2 169725896 XXHQYLDRTRRNOO-LURJTMIESA-N 244.088 1.917 0 50 BDAA CCC(=O)N1CCN(c2ccccc2F)CC1 376496 CMFJQMQNGYZGBZ-UHFFFAOYSA-N 236.290 1.884 0 50 BDAA O=C(O)[C@@H]1CC(c2ccc(F)cc2)=NO1 819003 PBZBMHSUDXPYCP-VIFPVBQESA-N 209.176 1.403 0 50 BDAA in-vitro CCc1n[nH]c(=O)n1CCOc1ccccc1 1999905 STUGRPIYVZOYAH-UHFFFAOYSA-N 233.271 1.213 0 50 BDAA in-vitro COc1ccnc(N[C@H](C)C2CCOCC2)n1 230217100 QQZIXNSMFIKAIM-SECBINFHSA-N 237.303 1.712 0 50 BDAA CN[C@H](C)C(=O)N1C[C@H](C)c2ccncc21 2325888514 ZQDUJZQAHQINHV-DTWKUNHWSA-N 219.288 1.140 0 50 BDAA C[C@H]1CCN(c2ncnc3[nH]ccc23)C[C@@H]1CO 621347970 QADBJYCOAKSYEU-VHSXEESVSA-N 246.314 1.413 0 50 BDAA COc1ccccc1NCN1C(=O)CCC1=O 244449 QNCIXXYPECGJHQ-UHFFFAOYSA-N 234.255 1.214 0 50 BDAA CC(C)(C)C(=O)NC(C(N)=O)=C(Cl)Cl 283753 SSEVFAYDKJJQTH-UHFFFAOYSA-N 239.102 1.281 0 50 BDAA O=C(NCCCn1ccnc1)c1ccco1 2744834 SJCOIXPRMXVMDX-UHFFFAOYSA-N 219.244 1.296 0 50 BDAA CCN(CC)CC(=O)NC1CCCCC1 4993601 BOHOZTSAZCZGBT-UHFFFAOYSA-N 212.337 1.777 0 50 BDAA COc1ccc(C(=O)N[C@H](C)[C@H]2CCCO2)cc1 6726940 SEUZYPKNGWQYLX-ZWNOBZJWSA-N 249.310 1.993 0 50 BDAA CNS(=O)(=O)c1cc(C(C)C)ccc1OC 6747098 JJZWYEXLXBRCPR-UHFFFAOYSA-N 243.328 1.727 0 50 BDAA C[C@H](O)CN(C[C@@H](C)O)C[C@@H]1C[C@H]2C=C[C@H]1C2 100417431 RFSOTBUZJUNKFT-NDKCEZKHSA-N 239.359 1.262 0 50 BDAA CCCN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 170624135 RQGOXSVAQXFULZ-AATLWQCWSA-N 205.257 1.204 0 50 BDAA Cc1nccc(-c2cccc3c2O[C@@H](CN)C3)n1 67790118 OEJORRQMSWVYKK-LLVKDONJSA-N 241.294 1.714 0 50 BDAA CCc1c(C)nc2sc(N)n[n+]2c1C 22341585 NWRNTYVMUVXGDJ-UHFFFAOYSA-N 209.298 1.038 0 50 BDAA Cc1nc(CCN)cc(NC2CCC2)n1 67983029 RZYYFIIEVQRTLM-UHFFFAOYSA-N 206.293 1.251 0 50 BDAA Cn1cc(C(=O)Nc2cccc(F)c2)cn1 355839 USLIINDCLMTNNK-UHFFFAOYSA-N 219.219 1.812 0 50 BDAA CCOc1ccc(-c2cncnc2)cc1C(N)=O 32573374 ZAJJLTQOOGYYTB-UHFFFAOYSA-N 243.266 1.641 0 50 BDAA O[C@H](CN1CCc2ccccc21)C(F)(F)F 1394281 VIHKSSVAVUUYPN-SNVBAGLBSA-N 231.217 1.972 0 50 BDAA Nc1ccc(OC(F)(F)F)c(C(=O)O)c1 36467547 IVFQGRBOCWDWKI-UHFFFAOYSA-N 221.134 1.866 0 50 BDAA CCCN1CCC(N2CCCN(C)CC2)CC1 32519437 ONABYPVNVGKVCP-UHFFFAOYSA-N 239.407 1.498 0 50 BDAA C[C@]1(C(=O)NOCCO)[C@@H]2Cc3ccccc3[C@@H]21 368186663 UXSFVWNCSVZAPQ-DYEKYZERSA-N 247.294 1.003 0 50 BDAA O=C([C@H]1CCCS1)N1CCC[C@H]1CF 334531235 SBKMDUKZMPKMSL-DTWKUNHWSA-N 217.309 1.843 0 50 BDAA Nc1cccc(C(=O)NC2=NCCS2)c1 44891615 GHENYKIFOTYEDB-UHFFFAOYSA-N 221.285 1.101 0 50 BDAA N[C@H]1CCN(Cc2ccccc2)C(=O)C1 83985507 VVIQPDGMXGRYBD-NSHDSACASA-N 204.273 1.136 0 50 BDAA C[C@@H](C(=O)NCc1cnc2c(c1)CCC2)N(C)C 426382612 GNVZQQBPTLSXSE-JTQLQIEISA-N 247.342 1.137 0 50 BDAA CC(C)c1nc(CN(C)C(=O)c2ccc[nH]2)no1 244685584 ISSCJJXAXOABFN-UHFFFAOYSA-N 248.286 1.793 0 50 BDAA NCCCS(=O)(=O)c1cccc2ccccc12 258956014 BNESQXJKGUSPGE-UHFFFAOYSA-N 249.335 1.962 0 50 BDAA Cc1ccc([C@@H](N)c2ocnc2C(=O)O)cc1 616573383 MOWZGTMPCRSTEU-SECBINFHSA-N 232.239 1.729 0 50 BDAA CC1(C)CCC(=O)C[C@@H]1N1CCCC1=O 725358874 CANRIAYTFGUADK-JTQLQIEISA-N 209.289 1.757 0 50 BDAA CC(C)N(CCC(=O)O)C(=O)[C@@H]1[C@@H](C)C1(F)F 1591581448 RJKHPXDGHBUJQB-APPZFPTMSA-N 249.257 1.599 0 50 BDAA O=C(NCCc1cnc(O)nc1)[C@@H]1CC=CCC1 899725202 VPLQJVNEWORQKL-LLVKDONJSA-N 247.298 1.197 0 50 BDAA COC(=O)c1cnc(N)nc1-c1ccc(C)cc1 38537285 RURVMBMZJVLGHL-UHFFFAOYSA-N 243.266 1.821 0 50 BDAA in-vitro C[C@@H](NC[C@@]1(C)CCCS1)c1ncn(C)n1 391950535 SSLYSUPZPNCOQT-MWLCHTKSSA-N 240.376 1.751 0 50 BDAA C[C@@H]1CC[C@H](N2CCC[C@@H](C(N)=O)C2)C1 23280180 ZZEINKPTFWVMPI-MXWKQRLJSA-N 210.321 1.372 0 50 BDAA COCCOC(=O)Cc1cnc2ccccc2c1 170609447 LNBJNJDDGLNAIZ-UHFFFAOYSA-N 245.278 1.967 0 50 BDAA CCN(C(=O)CSC)c1cccnc1 171501511 JVSZYDORYCNNCL-UHFFFAOYSA-N 210.302 1.798 0 50 BDAA C[C@H](C1CCC1)N(C)CCC1OCCO1 195565993 POZKEBCQRWGFBB-SNVBAGLBSA-N 213.321 1.870 0 50 BDAA Cc1ccccc1NC(=O)[C@@H]1CCC(=O)N1 174541 QDSSBKISDUDIEU-JTQLQIEISA-N 218.256 1.212 0 50 BDAA in-vitro C[C@H](OC(=O)Nc1ccccc1)C(=O)O 389515 HYIHYWQSOXTJFS-ZETCQYMHSA-N 209.201 1.708 0 50 BDAA in-vitro C[C@H](C(=O)O)n1cc(Br)cn1 2537570 QJDBHMKKZWMMJU-SCSAIBSYSA-N 219.038 1.291 0 50 BDAA in-vitro CCc1cccnc1C(=O)N[C@H]1CC[C@@H](CN)C1 423732895 AVPCULWMSIYIKC-PWSUYJOCSA-N 247.342 1.501 0 50 BDAA COc1ccc(/C=C/C(=O)OCCN(C)C)cc1 2350140 QZFQTZLNQFIFCU-RMKNXTFCSA-N 249.310 1.813 0 50 BDAA CN(Cc1ncnn1C)c1ccccc1F 267386363 NNEKDMURUUFBRA-UHFFFAOYSA-N 220.251 1.591 0 50 BDAA Cc1cccc(N2CCN(CCN)CC2)c1C 19362990 XBLQGJHCMWDBPU-UHFFFAOYSA-N 233.359 1.384 0 50 BDAA COc1ccccc1CC(=O)N1CCN(C)CC1 19770516 GIGGQJMJVQWVHN-UHFFFAOYSA-N 248.326 1.012 0 50 BDAA COc1ccc(C)cc1CN1CCNCC1 19770107 VPVBTJQMHXERRH-UHFFFAOYSA-N 220.316 1.409 0 50 BDAA in-vitro O=[IH2]c1ccccc1 253497487 JYJVVHFRSFVEJM-UHFFFAOYSA-N 222.025 1.637 0 50 BDAA in-vitro CCc1cnc(N)nc1NCc1c(C)noc1C 1772700235 AQLRASVGMXRMET-UHFFFAOYSA-N 247.302 1.838 0 50 BDAA C=CC(=O)N[C@H]1CCCC2(CC1)OCCO2 1775999287 IDIVPACMSWDMAH-JTQLQIEISA-N 225.288 1.364 0 50 BDAA CCc1nocc1CN1CC[C@]2(CCCNC2)C1 852748184 MDRZHQBIECJNKY-AWEZNQCLSA-N 249.358 1.813 0 50 BDAA Cn1cc(C(=O)O)c(CCC(F)(F)F)n1 1857778271 SZKHOQYVYUWUBB-UHFFFAOYSA-N 222.166 1.613 0 50 BDAA c1ccc(N2CCN(Cc3ccoc3)CC2)nc1 239317 XHLAGGHUXPEMQX-UHFFFAOYSA-N 243.310 1.997 0 50 BDAA Cn1cnc2nc(N[C@H]3CCSC3)ncc21 2100545380 RQAJOXFALKCNOX-ZETCQYMHSA-N 235.316 1.281 0 50 BDAA C[n+]1cscc1COc1ccc(C=O)cc1 337631 DLQKMKBDNVKMBT-UHFFFAOYSA-N 234.300 1.964 0 50 BDAA COC(=O)c1nn(-c2ccc(C)c(C)c2)cc1O 102649 ZHMMHCVHYBLEKQ-UHFFFAOYSA-N 246.266 1.981 0 50 BDAA CCOc1c(OC)cc(CCN)cc1OC 2007526 RHOGRSKNWDNCDN-UHFFFAOYSA-N 225.288 1.604 0 50 BDAA in-vitro O=C(O)[C@@H]1CCCN(CCc2ccccn2)C1 4245539 UTWQWIWCQBYOAD-LLVKDONJSA-N 234.299 1.421 0 50 BDAA Brc1c[nH]nc1Br 4552403 DFUAIALZXKLUQU-UHFFFAOYSA-N 225.871 1.935 0 50 BDAA COc1ccc(NC(=O)CCn2cncn2)cc1 8714552 GIKWXWYREPOXQY-UHFFFAOYSA-N 246.270 1.316 0 50 BDAA CC(=O)c1c(O)c2ccccc2[nH]c1=O 100010528 UTOJPZBVJLHYGO-UHFFFAOYSA-N 203.197 1.436 0 50 BDAA Cc1n[nH]c(CSc2ccncc2)n1 65428911 KYEUDIGCOZASCO-UHFFFAOYSA-N 206.274 1.800 0 50 BDAA C[C@@H]1CC[C@H](N[C@H]2CCS(=O)(=O)C2)C[C@H]1C 251551695 BAKPVAVNBBJVPQ-WYUUTHIRSA-N 245.388 1.588 0 50 BDAA Cc1cc(F)cc(C(=O)N2CC[C@H](O)C2)c1 119733367 YUIGMCJSKGCTQG-NSHDSACASA-N 223.247 1.341 0 50 BDAA CCCN(CC1CC1)c1cc(CCN)ncn1 67472840 PZNMJVNSNQOWOH-UHFFFAOYSA-N 234.347 1.604 0 50 BDAA Cn1cc(C(=O)NCc2ccccc2F)cn1 1002029 RHGVMKXGKTXKNM-UHFFFAOYSA-N 233.246 1.489 0 50 BDAA O=C(Cc1ccon1)N1CCC[C@H]1c1ncc[nH]1 329385342 RYNGSCNNBKAIGM-JTQLQIEISA-N 246.270 1.304 0 50 BDAA Nc1ccc(I)cc1O 39947699 NXBSMRUIIBNDSL-UHFFFAOYSA-N 235.024 1.579 0 50 BDAA in-vitro O=c1cccc(-c2cccc3c2CCNC3)[nH]1 71763190 ABDUPPHPAZLTLH-UHFFFAOYSA-N 226.279 1.688 0 50 BDAA COC(=O)[C@@]12CC=CC[C@]1(C(N)=O)CCCC2 71785605 AJZCLRNIVLLZGY-OLZOCXBDSA-N 237.299 1.542 0 50 BDAA C[C@H]1CN(Cc2ncccn2)CCC1(F)F 334176043 ADGHSTRFBAMOCW-VIFPVBQESA-N 227.258 1.954 0 50 BDAA O=C(N[C@@H]1CC[C@@H](F)C1)c1ccsn1 334825543 OXOWPSBCBXVKCG-RNFRBKRXSA-N 214.265 1.764 0 50 BDAA O=C(C[C@H]1CCOC1)N1CCC12CCC2 335521730 DTGUPPFGSJELTK-SNVBAGLBSA-N 209.289 1.568 0 50 BDAA COCCN1CC[C@@](O)(C2CC2)[C@H](C)C1 92098520 RMHWRZMNYCLXQE-PWSUYJOCSA-N 213.321 1.116 0 50 BDAA Nc1nc2c(N)c(F)c(F)c(F)c2o1 97757441 DFUJUEPORUGOOO-UHFFFAOYSA-N 203.123 1.410 0 50 BDAA COCC(=O)N1CCc2ccc(OC)cc2CC1 95392398 NEUOMRRGABWETP-UHFFFAOYSA-N 249.310 1.269 0 50 BDAA COC(=O)C1(c2ccccc2)CC(=O)C1 96530141 MQDXIAPHJHTTNW-UHFFFAOYSA-N 204.225 1.460 0 50 BDAA CC(C)Cn1ncc(Br)cc1=O 606242800 SJZKNILNLCCACO-UHFFFAOYSA-N 231.093 1.662 0 50 BDAA N[C@H]1CC[C@H](NC(=O)c2ccncc2)CC1 255190085 UXSZNUFRMVAARS-XYPYZODXSA-N 219.288 1.081 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2COC[C@H]2C1 261508967 YRVZSKVYVRYIBG-DTORHVGOSA-N 213.277 1.500 0 50 BDAA COCc1noc(-c2n[nH]cc2C(F)(F)F)n1 585136456 HDEITMIMTBOVRG-UHFFFAOYSA-N 248.164 1.625 0 50 BDAA O=C(O)C1(Oc2ccncc2)CCOCC1 1875280759 MLURZQGSFDOJOY-UHFFFAOYSA-N 223.228 1.094 0 50 BDAA O=S(=O)(Cc1ccccc1)c1ncccc1O 71766347 OJRUJRDDZFCIEF-UHFFFAOYSA-N 249.291 1.761 0 50 BDAA O=c1nc[nH]c2c(Br)c[nH]c12 40448835 HNQUXIMIIVPBPC-UHFFFAOYSA-N 214.022 1.014 0 50 BDAA in-vitro C=C=CCNS(=O)(=O)c1ccccc1CC 583651322 JOKWXUFJAINZKU-UHFFFAOYSA-N 237.324 1.868 0 50 BDAA CC(C)(C)OC(=O)NC(C)(C)C(C)(C)C(N)=O 170651229 LQKZJCCVHHLLRV-UHFFFAOYSA-N 244.335 1.801 0 50 BDAA c1ccc(CSc2nnnn2C2CC2)nc1 280643310 RYLHVMTUFAEENI-UHFFFAOYSA-N 233.300 1.695 0 50 BDAA COCCC(=O)NC[C@H]1CCO[C@@H]1C(C)(C)C 188724021 FYJSQGOTRVTKOE-PWSUYJOCSA-N 243.347 1.590 0 50 BDAA C=CC(=O)NC[C@@H]1CC[C@@H](C(F)(F)F)O1 722398213 LGHBJCGYCWWNKH-BQBZGAKWSA-N 223.194 1.399 0 50 BDAA O=C(O)c1cc(NC(=O)[C@@H]2CCC[C@@H]3C[C@H]32)n[nH]1 694294565 UARMYCAEQYXMBW-BWZBUEFSSA-N 249.270 1.483 0 50 BDAA CN(C)c1ncccc1-c1cccc2nnnn12 1875244218 FDDRJXKMLMYUHA-UHFFFAOYSA-N 240.270 1.252 0 50 BDAA Cc1nn(C)c2nc(Cl)c(C=O)cc12 12926557 GROJIEMGBWEVOY-UHFFFAOYSA-N 209.636 1.743 0 50 BDAA in-vitro Cc1cc(F)cc(C(=O)NCCCC(=O)O)c1 135172225 SWQCQOZXHJEKQI-UHFFFAOYSA-N 239.246 1.729 0 50 BDAA N[C@H]1CCCN(C(=O)c2ccccc2)C1 19093112 QXZQTLCDKRVYKB-NSHDSACASA-N 204.273 1.250 0 50 BDAA in-vitro CCCCCCC(=O)N[C@@H]1CCOC1=O 13350890 FTMZLSDESAOPSZ-SECBINFHSA-N 213.277 1.389 0 50 BDAA NC(=O)[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1 11866623 OTLOPSYNVYESND-SSDOTTSWSA-N 238.674 1.178 0 50 BDAA Cc1ccc2[nH]c3c(=O)n(N)c(C)nc3c2c1 13554985 OQLOMJQTXYSSFH-UHFFFAOYSA-N 228.255 1.208 0 50 BDAA CC(=O)NCC(=O)Nc1ccc(F)c(F)c1 15388290 GEZMYFXRXOIYMK-UHFFFAOYSA-N 228.198 1.039 0 50 BDAA CCCCn1nnnc1NCc1cccnc1 15906898 AWTWWUCCKVSEDA-UHFFFAOYSA-N 232.291 1.480 0 50 BDAA O=C(O)COc1ccc2ccc(=O)oc2c1 443416 YENBPUAYKYLKSL-UHFFFAOYSA-N 220.180 1.256 0 50 BDAA biogenic,in-vitro O=C(O)c1cc2c(cc1Br)OCO2 400530 NRFYLBBOKXFHMO-UHFFFAOYSA-N 245.028 1.876 0 50 BDAA in-vitro CCOC(=O)COc1ccc2ccc(=O)oc2c1 81012 ISXXLZFMWXHVPE-UHFFFAOYSA-N 248.234 1.735 0 50 BDAA biogenic,in-vitro Cc1ccc([C@@H]2N[C@@H](C(=O)O)CS2)cc1 174286 HTRWLFRKMUVNPG-NXEZZACHSA-N 223.297 1.783 0 50 BDAA in-vitro O=C1c2ccccc2C(=O)N1[C@@H]1CCCNC1 19513198 POAZMSVKCTYEPJ-SECBINFHSA-N 230.267 1.035 0 50 BDAA in-vitro O=C(O)c1cccc(-c2cnccn2)c1 20446473 FQEYELBTYMODMC-UHFFFAOYSA-N 200.197 1.842 0 50 BDAA in-vitro C=CC(=O)NC[C@@H]1[C@H]2Cc3ccccc3[C@@H]21 390834577 FRAQZHPCBWXYLW-BZPMIXESSA-N 213.280 1.875 0 50 BDAA CN1CCCN=C1C1(NC(=O)C2CC2)CCC1 2325803479 JMMMJYVGCYYRRW-UHFFFAOYSA-N 235.331 1.169 0 50 BDAA COc1cc(-c2ccc(C)nc2C)nc(N)n1 32587196 MWCZCLGKECNKIL-UHFFFAOYSA-N 230.271 1.746 0 50 BDAA CC(C)(C)c1nc[nH]c(=O)c1Br 8684304 SFQWQHYQBKGKQN-UHFFFAOYSA-N 231.093 1.830 0 50 BDAA COC(=O)N1C[C@@H]2C[C@H]1CN2Cc1ccccc1 874434074 ZCNURRHLUKJTHA-STQMWFEESA-N 246.310 1.712 0 50 BDAA O=C(NCC1CC1)c1cnc2[nH]cncc1-2 2325771083 LKXPPZAGNIQQEZ-UHFFFAOYSA-N 216.244 1.049 0 50 BDAA CCC[C@H]1CN=C(N(C)Cc2ccoc2)N1 2325771386 HHOVWPDOTSZQNF-NSHDSACASA-N 221.304 1.839 0 50 BDAA CS(=O)(=O)CC(=O)c1ccc(Cl)cc1 153891 LXWVEFAAYCFRPS-UHFFFAOYSA-N 232.688 1.567 0 50 BDAA CCOC(=O)[C@]1(CC(C)=O)CCCC1=O 3121852 KULBPQHZKAFAQU-NSHDSACASA-N 212.245 1.268 0 50 BDAA Nc1nc(-c2ccc(-n3cnnn3)cc2)cs1 4344239 NRNBTFAJPSSUDH-UHFFFAOYSA-N 244.283 1.368 0 50 BDAA CCOc1cccc(CNCCOC)c1 6702475 KBOJIDBRNDVQJF-UHFFFAOYSA-N 209.289 1.821 0 50 BDAA Cc1nc2[nH]c(C)c(CCC(C)C)c(=O)n2n1 8994738 ZAIVRCMUXWMMBY-UHFFFAOYSA-N 234.303 1.623 0 50 BDAA O=C(O)Cc1ccc(OC[C@@H]2CO2)c(Cl)c1 6091852 FQBFPTMSLNQVNW-QMMMGPOBSA-N 242.658 1.745 0 50 BDAA O=C(O)Cc1cccc(OC(F)F)n1 409418825 BZYSVCRTEQWOIG-UHFFFAOYSA-N 203.144 1.310 0 50 BDAA COC(=O)CCOCCNC(=O)OC(C)(C)C 307724859 ZSWXQSWRPOZMSS-UHFFFAOYSA-N 247.291 1.091 0 50 BDAA CCOC(=O)Cn1ncc(Br)c1C 2505968 WKLQKQJGKPYCOY-UHFFFAOYSA-N 247.092 1.517 0 50 BDAA COc1ccc(N(C(=O)CN)[C@H](C)C2CC2)cc1 237248324 RCPSFJYGKORFBJ-SNVBAGLBSA-N 248.326 1.785 0 50 BDAA O=C([C@H]1OCCc2ccccc21)N1CC2(CC2)C1 334878709 IJQDQCUCZIRARW-ZDUSSCGKSA-N 243.306 1.923 0 50 BDAA Cc1cc(C[C@@H](C)NC(=O)c2nc(C)c[nH]2)[nH]n1 219960186 ZFYNYNVRGBUUIA-SSDOTTSWSA-N 247.302 1.111 0 50 BDAA CCCOc1ccc(S(=O)(=O)NC)cc1C 41105629 INBIWFQZAVRMBB-UHFFFAOYSA-N 243.328 1.692 0 50 BDAA O=C(c1cn[nH]c1)N1CC[C@H](N2CCCCC2)C1 62983809 HERSRKRDWICDFW-LBPRGKRZSA-N 248.330 1.110 0 50 BDAA N[C@@H](CO)Cc1ccc2ccccc2n1 44464166 BRYUBCDFOCHSBZ-SNVBAGLBSA-N 202.257 1.097 0 50 BDAA CC[C@@H](C)[C@@H](N)C(=O)N(C)CCC1CC1 182676737 GSMCCVIZSQYQCV-MWLCHTKSSA-N 212.337 1.618 0 50 BDAA NC[C@@H]1Cc2cccc(-c3cnccn3)c2O1 299756450 FGJPDMKCQAVDFN-JTQLQIEISA-N 227.267 1.406 0 50 BDAA CNc1ncccc1C(=O)N[C@H](C)C(C)(C)O 584884674 UADKCMQLYSZMQW-MRVPVSSYSA-N 237.303 1.013 0 50 BDAA CC(C)C[C@@H]1CN(CCn2cnnc2)CCO1 670453208 DBQCMJLCWQHDBN-GFCCVEGCSA-N 238.335 1.025 0 50 BDAA C=CC(=O)N(C)c1ccc(NC(C)=O)cc1 1776003161 CZNHUIXCTQFHKN-UHFFFAOYSA-N 218.256 1.794 0 50 BDAA CO[C@@H](C)C(=O)N1CCC[C@H](CCC(=O)O)C1 169148164 XDIBQTRCMLFYDR-VHSXEESVSA-N 243.303 1.125 0 50 BDAA C[C@H]1CN(c2nnc(C3CC3)o2)C[C@H](C)O1 170087326 UGEXBMXJIYNZRQ-YUMQZZPRSA-N 223.276 1.561 0 50 BDAA CN(C(=O)[C@H]1CCCO1)c1ccsc1 585125069 FRBHVOVVEJKOJM-SECBINFHSA-N 211.286 1.890 0 50 BDAA CC(=O)N1CC(C(=O)N2Cc3ccccc3C2)C1 188414800 IOHYJZSDMSTVBP-UHFFFAOYSA-N 244.294 1.007 0 50 BDAA CO[C@@H]1CCC[C@@H](OC(=O)CC2OCCO2)C1 225528114 LEHWNRIFLWGOFZ-NXEZZACHSA-N 244.287 1.250 0 50 BDAA CC(C)(C)OC(=O)N1CC2(CC[C@@H](CN)O2)C1 307314540 LDLGEBQAVINBNL-VIFPVBQESA-N 242.319 1.114 0 50 BDAA CS[C@@H](C)CC(=O)N1[C@H]2CCNC[C@H]1CC2 567052075 MFHKXXJWMZEJHZ-HBNTYKKESA-N 242.388 1.481 0 50 BDAA CCN(CC)CCCOc1cc(NC)ncn1 96026652 COOSIHKDIVECIN-UHFFFAOYSA-N 238.335 1.629 0 50 BDAA CCOc1cc(Cl)ncc1C(=O)O 332013 KCYIQGBNKNCDNM-UHFFFAOYSA-N 201.609 1.832 0 50 BDAA in-vitro COC(=O)c1nnn(-c2ccc(C)c(C)c2)c1N 408434 MOUYOBRVRDNRSI-UHFFFAOYSA-N 246.270 1.253 0 50 BDAA CC(=O)c1cn(CC(=O)O)c2ccccc12 807322 DAZONLHSNIDOME-UHFFFAOYSA-N 217.224 1.929 0 50 BDAA biogenic,in-vitro C[C@@H](O)CCOc1cccc2c1NC(=O)CO2 332686032 JENNTPQUXVCTIH-MRVPVSSYSA-N 237.255 1.167 0 50 BDAA O=C1CCN(C(=O)[C@@H]2CCc3ccccc32)CC1 336507042 KTHYCMDZBBEBGJ-CQSZACIVSA-N 243.306 1.908 0 50 BDAA Nc1ncc2ccc(Br)cc2n1 14982018 CFUQBLOSOCYEIG-UHFFFAOYSA-N 224.061 1.975 0 50 BDAA in-vitro C[C@@H]1NCCC[C@@H]1NC(=O)OC(C)(C)C 32915028 FBYZKXFNBXLZDN-IUCAKERBSA-N 214.309 1.652 0 50 BDAA in-vitro COC(=O)c1cc(Cl)c(OC)cc1O 2028886 LAXDTJRDBCETGC-UHFFFAOYSA-N 216.620 1.841 0 50 BDAA CC1(C)CCc2nnc([C@@H]3COCCO3)n2C1 1616038120 IFAHHRQSDQCPKV-VIFPVBQESA-N 237.303 1.338 0 50 BDAA O[C@@H]1CN(Cc2ccccc2)CC1(F)F 307114064 SBGAZJGIHIWTSU-SNVBAGLBSA-N 213.227 1.498 0 50 BDAA C[C@@H](NC(=O)c1cncc(=O)[nH]1)c1ccsc1 1857689824 LZFWQWRULJLUBB-SSDOTTSWSA-N 249.295 1.322 0 50 BDAA COc1ccc(CNc2ncn[nH]2)c(OC)c1 5019282 IBLRBPZSOZPPKZ-UHFFFAOYSA-N 234.259 1.434 0 50 BDAA C[C@@H](Cc1ccc2c(c1)OCO2)C(=O)O 11976609 DBXAHUCZEXVUKS-ZETCQYMHSA-N 208.213 1.679 0 50 BDAA O=C(NCCCN1CCCC1=O)c1ccccc1 13324026 QCUKOSKYQVGDOS-UHFFFAOYSA-N 246.310 1.429 0 50 BDAA NC(=O)C1(n2ccnc2-c2ccco2)CCCC1 1875247257 HUTWJURKBXKBCX-UHFFFAOYSA-N 245.282 1.898 0 50 BDAA c1coc(CN[C@H]2CN3CCC2CC3)c1 19946291 INILIKYEJNBXMX-LBPRGKRZSA-N 206.289 1.463 0 50 BDAA CC(C)(C)OC(=O)N1CC2(CC(=O)CS2)C1 258828193 FHOZIXXVWRTGSO-UHFFFAOYSA-N 243.328 1.682 0 50 BDAA in-vitro c1cn(Cc2nc[nH]n2)c(C2CCCC2)n1 1875248131 YSXHFJTVUCIGEX-UHFFFAOYSA-N 217.276 1.707 0 50 BDAA CC(=O)[C@H]1CC(=O)N(c2ccccc2C)C1 1857779788 KOQIRMVBVCKEKQ-NSHDSACASA-N 217.268 1.937 0 50 BDAA CN(C)CCCN1C[C@H](c2ccccc2)CC1=O 189944 ILGGUQKGDFTTNF-CQSZACIVSA-N 246.354 1.954 0 50 BDAA CC(C)(C)OC(=O)NCCCCCC(N)=O 122963356 WPLUCEZCNAKZPL-UHFFFAOYSA-N 230.308 1.557 0 50 BDAA O=C1C[C@H](C(=O)NCC2CC2)c2cccnc2N1 2325771065 FGYLQVPXMVQFKC-JTQLQIEISA-N 245.282 1.034 0 50 BDAA O=C(O)C1CN(C(=O)C[C@@H]2C[C@@H]3C=C[C@H]2CC3)C1 2325810129 YNTLHEKWQLUBJK-VWYCJHECSA-N 249.310 1.522 0 50 BDAA NC(=O)c1sccc1Br 109585 KWXUWNXTRUZHNQ-UHFFFAOYSA-N 206.064 1.610 0 50 BDAA COC(=O)c1cc(=O)c2ccccc2[nH]1 337866 RMPKIWQIHSVNCB-UHFFFAOYSA-N 203.197 1.315 0 50 BDAA in-vitro CC(C)CN1C(=O)c2ccccc2S1(=O)=O 380675 UWUTVMFWEYTQMI-UHFFFAOYSA-N 239.296 1.487 0 50 BDAA Cc1ccc2[nH]cc(C[C@H](N)C(=O)O)c2c1 391256 HUNCSWANZMJLPM-JTQLQIEISA-N 218.256 1.431 0 50 BDAA in-vitro O=C(Nc1cccc(F)c1)C(=O)NC1CC1 2817914 PEMVSMVEUKNKHB-UHFFFAOYSA-N 222.219 1.043 0 50 BDAA COc1cncc(-c2nc(-n3ccnc3)n[nH]2)c1 2356163169 QWGFSKPRJJISIQ-UHFFFAOYSA-N 242.242 1.061 0 50 BDAA CCOCCC(=O)Nc1nnc(COC)s1 4384635 DZMVWDVEEONWEH-UHFFFAOYSA-N 245.304 1.050 0 50 BDAA CCOC(=O)[C@@H](Cc1ccccc1)NC(C)=O 4533838 YIVZYFDBEPMPNL-GFCCVEGCSA-N 235.283 1.297 0 50 BDAA biogenic Cc1cc(=O)n2c(n1)CC(c1ccccc1)=N2 102504797 LKZJLJPJFMZMGZ-UHFFFAOYSA-N 225.251 1.360 0 50 BDAA CC(C)=CCO[P@@](=O)(O)OP(=O)(O)O 8215740 CBIDRCWHNCKSTO-UHFFFAOYSA-N 246.092 1.179 0 50 BDAA endogenous,in-man CC(C)NC[C@@H](O)c1ccc2c(c1)CCO2 55028867 ZYJHYHQUZKHUBG-GFCCVEGCSA-N 221.300 1.653 0 50 BDAA c1cc(CCc2nc([C@@H]3CCOC3)no2)co1 118990285 OMHYICFKXCJEAM-SNVBAGLBSA-N 234.255 1.952 0 50 BDAA OC[C@H]1C[C@H](O)CCN1Cc1ccccc1 117385362 RWRUUJIGSSPHBC-CHWSQXEVSA-N 221.300 1.004 0 50 BDAA CC(C)(C)c1ccc2nc([C@H](O)CO)[nH]c2c1 55036047 LWZXKDIIUVKNAV-LLVKDONJSA-N 234.299 1.886 0 50 BDAA CCNc1nnc(Cn2nc(C)cc2C)s1 2764917 OGQQDXKQAWKFFF-UHFFFAOYSA-N 237.332 1.832 0 50 BDAA CNC(=O)Oc1cc(C)c([S@](C)=O)c(C)c1 31622694 FNCMBMZOZQAWJA-MRXNPFEDSA-N 241.312 1.759 0 50 BDAA in-vitro O=C(Nn1cnnc1)c1csc2c1CCCC2 4748853 PWGIZOOKOPFKFN-UHFFFAOYSA-N 248.311 1.602 0 50 BDAA COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](C)N1 35388763 WZHYQHKXXRMALW-PELKAZGASA-N 244.294 1.916 0 50 BDAA biogenic,in-vitro O=C(NC[C@@H](O)c1ccccc1)C(F)(F)F 38003864 FZQBDQGADVTUDJ-MRVPVSSYSA-N 233.189 1.399 0 50 BDAA COC(=O)c1ccc2ncc(CN(C)C)n2c1 8855420 NERAYKXMTQLCLV-UHFFFAOYSA-N 233.271 1.183 0 50 BDAA CNC[C@H](C)CNC(=O)CCC(F)(F)F 132685637 QIWGUZXAMZKSEN-ZETCQYMHSA-N 226.242 1.301 0 50 BDAA COc1ccc(CNC(=O)CNC(C)C)cc1 37386066 AQJFZVGCKHCJSX-UHFFFAOYSA-N 236.315 1.309 0 50 BDAA O=C(N[C@@H]1CC[C@H](F)C1)c1ccsn1 334825542 OXOWPSBCBXVKCG-NKWVEPMBSA-N 214.265 1.764 0 50 BDAA O=C(NCc1ccc(F)cn1)N1CC(F)C1 335153739 MDZGYDNXUMUYDU-UHFFFAOYSA-N 227.214 1.084 0 50 BDAA CC1(C(=O)N2CCO[C@@H](CF)C2)CCCC1 335639477 NNQHTHOYJGCBIS-JTQLQIEISA-N 229.295 1.764 0 50 BDAA CCS(=O)(=O)C[C@H](C)Nc1ccc(C)nc1 131866319 GGVXOYFOFAXISB-JTQLQIEISA-N 242.344 1.625 0 50 BDAA NC(=O)/C=C/c1ccc(Cl)nc1Cl 44262567 IUANTXONUKBMJJ-DUXPYHPUSA-N 217.055 1.887 0 50 BDAA Cc1cc(C)c(NC(=O)C2=NCCN2)c(C)c1 40456299 ASKMDFGLVQWFSF-UHFFFAOYSA-N 231.299 1.552 0 50 BDAA C[C@H]1CN(C(=O)CCN)C[C@@H](c2ccccc2)O1 237583951 CZICPUCKKAHRMD-AAEUAGOBSA-N 248.326 1.324 0 50 BDAA COCCN1CC[C@H](O)[C@H]2CCCC[C@H]21 245254567 AHGSGJBYLULRAA-TUAOUCFPSA-N 213.321 1.258 0 50 BDAA COc1ncccc1NC(C)(C)CCO 257354894 DORIBENRPNIVDI-UHFFFAOYSA-N 210.277 1.663 0 50 BDAA COC(=O)c1ccc2c(c1O)C[C@@H](C)O2 261507824 MOQWLOVHQZIAPD-ZCFIWIBFSA-N 208.213 1.502 0 50 BDAA O=C(O)CCNc1nnc(-c2ccon2)s1 263454046 AJKHRBZOPOSMPH-UHFFFAOYSA-N 240.244 1.080 0 50 BDAA C=CC(=O)N1CCC(c2ccc(OC)cn2)CC1 863971289 NBRASWKZCSTMMG-UHFFFAOYSA-N 246.310 1.982 0 50 BDAA COC(=O)[C@@]12C[C@H]3C[C@@H](C1)[C@H](O)[C@H](C3)C2 383463734 HWVZUHZRMUARMJ-DANLNYFGSA-N 210.273 1.347 0 50 BDAA CCCNC(=O)NCC1(N)CCC(C)(C)CC1 725254811 DOYHZUGTXSSZMW-UHFFFAOYSA-N 241.379 1.993 0 50 BDAA O=C(N[C@@H]1CCCc2cn[nH]c21)C1[C@H]2CCC[C@H]12 268971785 LRGKBNXPOVSQGC-GARJFASQSA-N 245.326 1.949 0 50 BDAA Nc1ccc(-c2nocc2CCO)cc1 675067237 CHTLTXHPGGUWBB-UHFFFAOYSA-N 204.229 1.459 0 50 BDAA CC(=O)N1CCC(CN)(C(F)(F)F)CC1 685949112 IMTHYPVDMJGAAI-UHFFFAOYSA-N 224.226 1.136 0 50 BDAA Cc1cnc(NC(=O)C2(CO)CCC2)s1 1875282870 WJEPWKYRPBEHJM-UHFFFAOYSA-N 226.301 1.553 0 50 BDAA CCC(CC)[C@@H](N)[C@]1(O)CCSC1 958527851 GQEIZMJGIAGARZ-ZJUUUORDSA-N 203.351 1.618 0 50 BDAA Cn1nccc1-c1ccccc1OCC(=O)O 885938845 BBJOJXWHBOLFJF-UHFFFAOYSA-N 232.239 1.551 0 50 BDAA CCC1(CC)CNC(=O)[C@H]1Nc1ncccn1 896673922 KEEHVZWQYSVPMO-SECBINFHSA-N 234.303 1.193 0 50 BDAA CCc1cc(C)nc(N2CC(c3cc[nH]n3)C2)n1 1775989139 FETXUFMPEILQQG-UHFFFAOYSA-N 243.314 1.674 0 50 BDAA CC(=O)Nc1ccc(Cl)c(C(=O)O)n1 38537880 KSBJMIADAUOHHA-UHFFFAOYSA-N 214.608 1.392 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CC(F)(F)C[C@@H]1CN 95743400 MHRFRDWLNRHXMY-SSDOTTSWSA-N 236.262 1.590 0 50 BDAA in-vitro O=C(O)c1cc(Br)c2cccnn12 306755224 KZWMMXCQNQCHFH-UHFFFAOYSA-N 241.044 1.795 0 50 BDAA CC(=O)N[C@@H](CC(=O)O)c1cccc(C)c1C 110966828 HBYKKZXLPHPEKF-LBPRGKRZSA-N 235.283 1.955 0 50 BDAA CNC(=O)[C@@H](C)Oc1ccc(C)cc1C 8495322 IXNQTSTWPGSIRJ-SNVBAGLBSA-N 207.273 1.817 0 50 BDAA CCO[C@@H]1C[C@@](NC(=O)OC)(C(=O)O)C1(C)C 905989353 BBUKFUJHQAKZTJ-RDDDGLTNSA-N 245.275 1.001 0 50 BDAA O=C(O)[C@H]1CCC(=O)N1Cc1ccccc1 395920 MOHLVDJRXGVGOM-SNVBAGLBSA-N 219.240 1.262 0 50 BDAA in-vitro CCOCCNCCOCc1ccccc1 2875579 BVIPSTOMTJQLTR-UHFFFAOYSA-N 223.316 1.829 0 50 BDAA C[C@@H]1CN(C(=O)c2ccccc2)CCN1 5240503 BCXBBYDLRSJZTE-SNVBAGLBSA-N 204.273 1.121 0 50 BDAA in-vitro COCCn1cc(CN[C@]23CCCC[C@H]2C3)cn1 631224650 CECKAQGULFTAKX-KBPBESRZSA-N 249.358 1.952 0 50 BDAA CC[C@H](NC(=O)c1ncc[nH]1)c1ccncc1 669115587 YMEUVKGEPAJLDN-JTQLQIEISA-N 230.271 1.686 0 50 BDAA C[C@@H]1NC(=O)N(CCc2ccccn2)C(=O)[C@@H]1C 1615548916 OATGKPKCMGSCQP-ZJUUUORDSA-N 247.298 1.201 0 50 BDAA COC1CCC(NCCn2ccnc2)CC1 164249042 XPKKOUPRXCODQT-UHFFFAOYSA-N 223.320 1.430 0 50 BDAA C[C@@H](C(N)=O)N1C(=O)c2cccc3cccc1c23 5051116 JLPIVFLTTJRXHO-QMMMGPOBSA-N 240.262 1.674 0 50 BDAA O=Cc1cc2cc(Cl)ccc2[nH]c1=O 11956090 CBLORNUIUVMGAS-UHFFFAOYSA-N 207.616 1.994 0 50 BDAA in-vitro COC(=O)CNc1ccc2ccn(C)c(=O)c2c1 241409020 NDXDSYLVUMDAKG-UHFFFAOYSA-N 246.266 1.123 0 50 BDAA CC(C)(C)OC(=O)C[C@@H](N)C(=O)OC(C)(C)C 19943541 FNCGNFXGKHSMKJ-MRVPVSSYSA-N 245.319 1.387 0 50 BDAA in-vitro COC(=O)c1ccc2c(C=O)c[nH]c2c1 153775 KRDRROJESQUFMJ-UHFFFAOYSA-N 203.197 1.767 0 50 BDAA in-vitro O=c1cn[nH]c2ccc(Br)cc12 1704367 VWMHMZLZLNLBPB-UHFFFAOYSA-N 225.045 1.686 0 50 BDAA in-vitro Cc1cccc(NC(=O)[C@H]2CCC(=O)N2)c1C 12404704 HCVOBDUJPSQGKD-LLVKDONJSA-N 232.283 1.521 0 50 BDAA in-vitro COc1cnn([C@]2(C(=O)O)CC[C@H](C)C2)c1 1875271517 BCGXKLWMOLFTNS-GZMMTYOYSA-N 224.260 1.492 0 50 BDAA COc1cc(Cc2noc(C(N)=O)n2)ccc1C 903972531 KJZGPQXYZYCARW-UHFFFAOYSA-N 247.254 1.076 0 50 BDAA CCS[C@@H]1CCCC[C@H]1NC(=O)[C@H](C)N 119293586 RQCFNITXWWSDHE-IVZWLZJFSA-N 230.377 1.514 0 50 BDAA CNc1ccc(NC(=O)[C@@H]2CCCCO2)cn1 262313005 ZGMRUZOQPUCWDW-JTQLQIEISA-N 235.287 1.631 0 50 BDAA Cc1n[nH]c(=N[C@H]2CC23CCCCC3)o1 328649738 IUNZFWQDMVYULP-VIFPVBQESA-N 207.277 1.935 0 50 BDAA Cc1ccsc1CN1C[C@H]2[C@@H](C1)[C@@H]2C(=O)O 534660435 DUPBXBMGASIASY-JZYVYDRUSA-N 237.324 1.819 0 50 BDAA O=C(O)CN(C(=O)[C@@H]1C[C@H]2C=C[C@H]1C2)C1CCC1 655588729 OYFFPTLXJHQYBC-JBLDHEPKSA-N 249.310 1.664 0 50 BDAA CC(CO)(CO)CN=c1ccc2ccccc2[nH]1 393857472 HVSZVBVYNCFEFP-UHFFFAOYSA-N 246.310 1.060 0 50 BDAA C[C@@H]1C[C@H]1C(=O)N=c1cc(C2(C)CC2)[nH][nH]1 2325770220 YWUYETSPIYDSOX-HTQZYQBOSA-N 219.288 1.478 0 50 BDAA COc1cc(-c2ccccc2)nc(N)n1 40343 NVXGRADJIFIBIO-UHFFFAOYSA-N 201.229 1.734 0 50 BDAA Cc1n[nH]c(C)c1I 157367 MZZXIXHKDJNBJQ-UHFFFAOYSA-N 222.029 1.631 0 50 BDAA in-vitro O[C@H]1CCCN(Cc2ccc(F)cc2F)C1 201465 CLFSIJUHZPXSJS-NSHDSACASA-N 227.254 1.922 0 50 BDAA C[C@@H]1C[C@@H](C(F)(F)F)n2nc(C(=O)O)cc2N1 351352 FSBMSOUGCFEYBD-XINAWCOVSA-N 249.192 1.889 0 50 BDAA CCCC(=O)NCc1ccc2c(c1)OCO2 458478 OAAOQORCVVMSHQ-UHFFFAOYSA-N 221.256 1.832 0 50 BDAA O=C(O)CN1C(=O)COc2ccc(Cl)cc21 4226263 CFZFARSJRUJYDY-UHFFFAOYSA-N 241.630 1.150 0 50 BDAA COC(=O)C[C@H](N)c1cccc(Cl)c1 4298865 WKTWPAVCKXHOQH-VIFPVBQESA-N 213.664 1.903 0 50 BDAA CC[C@@]1(C(=O)O)CCCN(C(=O)CSC)C1 62869756 CGFPFJMHCGCMBJ-LLVKDONJSA-N 245.344 1.453 0 50 BDAA OCc1ccccc1-n1ncc2cccnc21 65398091 JXVLCTBGMXLIIZ-UHFFFAOYSA-N 225.251 1.913 0 50 BDAA COc1cc(-c2ccccc2N)nc(OC)n1 65375055 HOYIOVFUEWTOCM-UHFFFAOYSA-N 231.255 1.743 0 50 BDAA CCOc1cc(C(=O)N2CCNCC2)ccc1C 236887487 UMAYMROGKGIMPU-UHFFFAOYSA-N 248.326 1.439 0 50 BDAA O=C(NC1C[C@H]2C[C@@H]2C1)c1snnc1C1CC1 333386668 CHDKRUUBHXUFPB-HTQZYQBOSA-N 249.339 1.944 0 50 BDAA CC(F)(F)CC(=O)N1C[C@@H]2C[C@H]1CS2 335143594 XDVOSQHQVBXXGM-BQBZGAKWSA-N 221.272 1.748 0 50 BDAA C[C@H](O[C@H]1CCCCO1)C(C)(C)CO 43214677 IXIGGJJMBSLKPK-UWVGGRQHSA-N 202.294 1.937 0 50 BDAA C[C@H]1C[C@@H]1C(=O)NCC1(C(=O)O)CCC1 132394320 RQDOJANUUGKGOR-YUMQZZPRSA-N 211.261 1.014 0 50 BDAA CN(C)C(=O)CN1CCCC[C@@H]1C(F)F 336385460 YREPUOCUGFOWPC-MRVPVSSYSA-N 220.263 1.194 0 50 BDAA NNc1ncc2c(n1)-c1ccccc1CCC2 81947207 NPWSSYMZGXUKCL-UHFFFAOYSA-N 226.283 1.918 0 50 BDAA COc1ccc(-n2ncc3c(N)ncnc32)cc1 40860976 TWRVJKDDEYQGIB-UHFFFAOYSA-N 241.254 1.406 0 50 BDAA CN1CCN(c2ccc(F)cc2)C[C@H]1C(=O)O 245224595 ZJXIGZPJUCWWLO-NSHDSACASA-N 238.262 1.031 0 50 BDAA C=CC(=O)Nc1cc(C)c2nccn2c1 863970671 SJGBRSPXOUBJJN-UHFFFAOYSA-N 201.229 1.767 0 50 BDAA CN(C)C[C@H]1CNC[C@H]1c1ccccc1 601014763 BUUNJRAKOZFHMS-OLZOCXBDSA-N 204.317 1.551 0 50 BDAA O=C(O)C1(C2CCNCC2)CC(F)(F)C1 258745538 COPIKYRZUANUGN-UHFFFAOYSA-N 219.231 1.486 0 50 BDAA Cc1cc2c[nH]nc2cc1[C@@H]1CC[C@H](CN)NC1 757213879 RHINYONIMYGJGS-ZYHUDNBSSA-N 244.342 1.666 0 50 BDAA C=CC(=O)N(C)Cc1cnc(-n2cccn2)s1 1875368371 MIPMVKMZRCAGKE-UHFFFAOYSA-N 248.311 1.473 0 50 BDAA C=CC(=O)N(C)Cc1cc(Cl)cn1C 791386631 JLEPWFOLOOPQOR-UHFFFAOYSA-N 212.680 1.823 0 50 BDAA C=CC(=O)Nc1cn(CC(F)(F)F)nc1C 1776006000 RGFYJQRLASVFQQ-UHFFFAOYSA-N 233.193 1.878 0 50 BDAA Cc1ccc(OCC(=O)NC2CC2)c(C)c1 45966091 GKBMGNWBBDXLLO-UHFFFAOYSA-N 219.284 1.961 0 50 BDAA O=C(O)[C@H]1CNC[C@@H]1c1cccc(Cl)c1 56958667 BJGWYFRCQPUPCO-ZJUUUORDSA-N 225.675 1.728 0 50 BDAA in-vitro OCc1cc(Cl)cnc1Br 95830532 PCMSIEWNWZBDPO-UHFFFAOYSA-N 222.469 1.990 0 50 BDAA in-vitro C1CCC2(C1)COCCN2C[C@@H]1CCOC1 170057443 QNOTYLGOHAYNSM-LBPRGKRZSA-N 225.332 1.668 0 50 BDAA CC[C@@H]1CN(CC)CCN1c1nc(C)ns1 408519718 TVJFPJFAUDMKPI-SNVBAGLBSA-N 240.376 1.767 0 50 BDAA O=C(O)[C@H]1CCCN1C(=O)C1CCC=CCC1 634803710 HMEBDJKYHFIJEP-LLVKDONJSA-N 237.299 1.808 0 50 BDAA COc1cc(CN=c2nc(C)cc(C)[nH]2)on1 585117959 HSBBNLXQQJJUOP-UHFFFAOYSA-N 234.259 1.124 0 50 BDAA CN[C@@H](CO)c1cccc(-c2cn[nH]c2)c1 1348447717 SEFACMRVWNDBTC-LBPRGKRZSA-N 217.272 1.330 0 50 BDAA CCCN1C[C@H](Nc2ncc(F)cn2)CC1=O 1506403467 BPLXSVWOGCDICE-SECBINFHSA-N 238.266 1.039 0 50 BDAA CC[C@@H]1C=CCN1C(=O)c1csc(NC)n1 1506419377 ZRQULVWQNOFYSQ-MRVPVSSYSA-N 237.328 1.975 0 50 BDAA O=C(O)c1cc(-c2ccc(O)cc2)on1 810970 PSQJYQJRWKEMEC-UHFFFAOYSA-N 205.169 1.745 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CCC[C@H](O)[C@@H](F)C1 110915914 MDMNNQSCESTAJX-IUCAKERBSA-N 233.283 1.716 0 50 BDAA in-vitro COC(=O)C[C@@H](N)c1ccccc1Cl 4219124 DCRQVNQTTSOOAI-SECBINFHSA-N 213.664 1.903 0 50 BDAA in-vitro COc1cc(I)ccn1 8698216 JWIBTPMTSDSVQR-UHFFFAOYSA-N 235.024 1.695 0 50 BDAA in-vitro O=C(O)c1ccc([C@@H]2CCCNC2)cc1 12649126 CBQKKABCNQVVOP-LLVKDONJSA-N 205.257 1.852 0 50 BDAA in-vitro NCc1cccc(OC[C@H]2CCCO2)c1 14000198 VQHVEECMNCLZGU-GFCCVEGCSA-N 207.273 1.703 0 50 BDAA in-vitro Cc1csc(NC(=O)N2C[C@H](C)[C@@H](O)C2)n1 350512986 JLMBQGFLODRCJM-XPUUQOCRSA-N 241.316 1.296 0 50 BDAA C[C@H]1CNC[C@H]1NC(=O)OC(C)(C)C 23508779 BKITXDSDJGOXPN-JGVFFNPUSA-N 200.282 1.119 0 50 BDAA in-vitro Cc1onc(C(=O)O)c1Br 26547669 TVXIVXIIHHPVRX-UHFFFAOYSA-N 205.995 1.444 0 50 BDAA in-vitro COc1ccc2c(C)cc(=O)oc2c1O 32202998 HHSJFOILNWMNFO-UHFFFAOYSA-N 206.197 1.816 0 50 BDAA biogenic c1nc(N2CCNCC2)c2ccsc2n1 12954996 HFGUINASBGDWLY-UHFFFAOYSA-N 220.301 1.101 0 50 BDAA in-vivo Cc1ccc(COC[C@@H](O)CN2CCCC2)cc1 16578876 GCPZUFJLSKPLEJ-HNNXBMFYSA-N 249.354 1.968 0 50 BDAA CN1CCN(c2c(N)cccc2Cl)CC1 4536027 VNTFENAMCOIFBF-UHFFFAOYSA-N 225.723 1.674 0 50 BDAA in-vitro O=C(O)CN1CCO[C@H](c2ccc(F)cc2)C1 238161001 IBWAIQSIGONGJU-NSHDSACASA-N 239.246 1.284 0 50 BDAA COC[C@H](C)NC(=O)N1C[C@H]2[C@H]3CC[C@@H](C3)[C@H]21 257365133 UFRXKDWWOMBPMA-UHFZAUJKSA-N 238.331 1.461 0 50 BDAA O=C(O)[C@H]1CC[C@@H](Oc2ccncc2)C1 1857783695 RPRJTOBKOFYZTC-WCBMZHEXSA-N 207.229 1.714 0 50 BDAA O=C(NC[C@H]1CCCO1)c1ccc2c(c1)OCO2 311437 SMQCZQQUXDJUOE-SNVBAGLBSA-N 249.266 1.324 0 50 BDAA CN(CCOc1ccccc1)Cc1cc[nH]n1 114188296 GYXRZQIBIDXBAT-UHFFFAOYSA-N 231.299 1.921 0 50 BDAA O=C1NCC[C@@H]1N1CCCc2ccccc2C1 178303669 VASWDQASGULLNV-ZDUSSCGKSA-N 230.311 1.323 0 50 BDAA Nc1ncnc(N2[C@H]3CC[C@H]2COC3)c1Cl 334126149 PLBPFIPHHKTRKD-BQBZGAKWSA-N 240.694 1.080 0 50 BDAA O=C(Nc1ccccc1)Nn1cnnc1 161444 DXOVRICRSZZUJR-UHFFFAOYSA-N 203.205 1.054 0 50 BDAA CCOC(=O)Cc1csc(NC(=O)CC)n1 146571 HWOZHOYTOPPPKV-UHFFFAOYSA-N 242.300 1.597 0 50 BDAA O[C@@H](c1ccncc1)[C@@H](O)c1ccncc1 186903 DHKSJSQSVHHBPH-RYUDHWBXSA-N 216.240 1.244 0 50 BDAA CC1(C)C(=O)NC(=O)N1C(=O)c1ccccc1 199217 HKHHUXCFTMSKOD-UHFFFAOYSA-N 232.239 1.157 0 50 BDAA O=C(O)[C@H]1CCCN1C(=O)Oc1ccccc1 307666 OUPMLYISWFZSNV-SNVBAGLBSA-N 235.239 1.734 0 50 BDAA Cc1ccc(C(=O)O)cc1NC(=O)[C@H]1CCCO1 367882 GKSYTSXHEUFQLG-LLVKDONJSA-N 249.266 1.811 0 50 BDAA CC[C@H](C)OC(=O)Cn1c(=O)oc2ccccc21 405482 UKSZSYWUTNUTDM-VIFPVBQESA-N 249.266 1.936 0 50 BDAA Cn1nnc(NC(=O)c2ccc(Cl)cc2)n1 526336 DFWWMBPTVSYKJO-UHFFFAOYSA-N 237.650 1.116 0 50 BDAA O=C(Nc1ccccn1)C(=O)NC1CCCCC1 2497356 AUFHFSWPCDOZBR-UHFFFAOYSA-N 247.298 1.469 0 50 BDAA O=C1C=CC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@@H]34 3881784 AAGFPTSOPGCENQ-JLNYLFASSA-N 246.354 1.648 0 50 BDAA biogenic,in-vitro Cc1ccccc1Cn1cccc(C(=O)O)c1=O 8769009 CBRYYSFIRYCNRY-UHFFFAOYSA-N 243.262 1.903 0 50 BDAA O=c1cc(NCCO)c2ccccc2o1 101751589 CPSFCSRBIIMKAA-UHFFFAOYSA-N 205.213 1.197 0 50 BDAA O=C(Cn1cccn1)NCC[C@@H]1C[C@@H]2C=C[C@H]1C2 20204619 ZLOMRRVQSNPZKT-FRRDWIJNSA-N 245.326 1.602 0 50 BDAA CC(C)N1C=C(C(=O)O)C(=O)[C@H]2C=CC=C[C@@H]21 102243196 MLYWEMXZEYVBLB-ONGXEEELSA-N 233.267 1.359 0 50 BDAA O=C1Cc2cccc(Br)c2CN1 117620631 HTSMLQVNWVZSLU-UHFFFAOYSA-N 226.073 1.621 0 50 BDAA Cc1nccc(-c2cccc3c2O[C@H](CN)C3)n1 67790115 OEJORRQMSWVYKK-NSHDSACASA-N 241.294 1.714 0 50 BDAA CN(C[C@H]1C[C@H]2C=C[C@H]1C2)CC(C)(CO)CO 128052547 FDGNEVINVRESDI-RWMBFGLXSA-N 239.359 1.121 0 50 BDAA Cc1ccoc1C(=O)N1[C@H]2CC[C@@H]1CCNC2 65534636 FIPJOJHHVZHQJK-MNOVXSKESA-N 234.299 1.555 0 50 BDAA CCOC(=O)c1cc(-c2cccc(N)c2)[nH]n1 1399572 MPOQSVFICVMPKW-UHFFFAOYSA-N 231.255 1.836 0 50 BDAA CCCOc1ccc2[nH]/c(=N\C(=O)OC)[nH]c2c1 4685859 RAOCRURYZCVHMG-UHFFFAOYSA-N 249.270 1.952 0 50 BDAA biogenic,investigational COC(OC)c1c(C=O)ccnc1Cl 35270545 SRUWHAJZDHAOLF-UHFFFAOYSA-N 215.636 1.839 0 50 BDAA CCN(CC)C(=O)N1CCO[C@H](CF)C1 334913163 WKIQGUJZAXZIOY-SECBINFHSA-N 218.272 1.119 0 50 BDAA Cc1ccccc1-c1cc2c(=O)[nH]ccn2n1 70459046 HCIDDFLKSPZOOQ-UHFFFAOYSA-N 225.251 1.998 0 50 BDAA CS(=O)(=O)c1ccc([N+](=O)[O-])c(Cl)c1 34146899 SUVXUYQMUBDFAR-UHFFFAOYSA-N 235.648 1.652 0 50 BDAA CC[C@H](C)CS(=O)(=O)NC(=O)[C@@H]1C[C@H]1C 242273546 YDPNFDRRXWZORH-DJLDLDEBSA-N 233.333 1.135 0 50 BDAA c1cncc(-c2nc3c([nH]2)CCNC3)c1 76637970 NHTAJAHRZBOVOK-UHFFFAOYSA-N 200.245 1.117 0 50 BDAA CC(C)Nc1nc(N)nc(Cl)c1N 139825021 CNYHXCROGLKAFF-UHFFFAOYSA-N 201.661 1.115 0 50 BDAA CC1(CNC(=O)CCOc2ccccc2)COC1 83522341 KTQAGJNCLYQIIG-UHFFFAOYSA-N 249.310 1.608 0 50 BDAA C1CSC[C@@H](N2[C@H]3CC[C@@H]2[C@@H]2CNC[C@@H]23)C1 426486514 VZDHRWSHNQXWAD-IEECTRCBSA-N 238.400 1.564 0 50 BDAA CSCc1noc(CNc2nnc(C)o2)n1 95379256 BSCUZDGPWNKYFN-UHFFFAOYSA-N 241.276 1.236 0 50 BDAA CC(C)(C)OC(=O)N[C@H]1C[C@@H]2CNC[C@@H]2C1 250595808 RBDAMENQASWZDZ-MYJAWHEDSA-N 226.320 1.509 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2CC[C@@H](C1)[C@H]2CN 261508976 YSMVRMWNBGATCE-URLYPYJESA-N 240.347 1.838 0 50 BDAA Cc1ccc(NC(=O)N[C@@H]2CCO[C@@H]2C)c(C)n1 270700435 ZFMOACWKOVXCDC-ZYHUDNBSSA-N 249.314 1.997 0 50 BDAA C=CC(=O)N(C)C[C@]1(O)CCc2ccccc21 1875368505 WEXWPKSTBRAGAH-CQSZACIVSA-N 231.295 1.465 0 50 BDAA C=CC(=O)NC[C@H]1CCCc2nccn21 1875369640 ACCPUWJAXVMZCO-SECBINFHSA-N 205.261 1.063 0 50 BDAA C[C@H]1C[C@H](c2nc(-c3cc[nH]n3)no2)CCO1 1775987905 AWRFUOCCDAQWMX-JGVFFNPUSA-N 234.259 1.742 0 50 BDAA CN(C)c1cncc(Br)c1 75629563 ORIMPJHDGVFITH-UHFFFAOYSA-N 201.067 1.910 0 50 BDAA in-vitro Cc1cc(N2CCC(CC(N)=O)CC2)ccn1 274390067 VLCZTOORPWFOHD-UHFFFAOYSA-N 233.315 1.482 0 50 BDAA CC[C@@H]1OCCC[C@@H]1C(=O)Nc1cc(C)n[nH]1 277094637 BUEOSDDBZRCZFF-UWVGGRQHSA-N 237.303 1.862 0 50 BDAA CCN(C)S(=O)(=O)NCC[Si](C)(C)C 170619722 KWJJVWOMBFPRJL-UHFFFAOYSA-N 238.429 1.111 0 50 BDAA Cc1occc1CN[C@@H]1CCCC12OCCO2 585118106 BTGSRGXFDYECGD-GFCCVEGCSA-N 237.299 1.973 0 50 BDAA O=C(O)c1cc(F)ncc1Br 98210504 DIFWPLZQKZLPHK-UHFFFAOYSA-N 219.997 1.681 0 50 BDAA in-vitro C/C(=C\c1ccc(F)cc1)C(=O)N1CC[C@@H](N)C1 221928837 LOGZRUJGUSCLPH-AORWBKJGSA-N 248.301 1.789 0 50 BDAA CCN(CC(N)=O)C(=O)[C@H]1C[C@@H]1c1ccccc1 225604562 DWAHGDPKOBGYMX-NEPJUHHUSA-N 246.310 1.124 0 50 BDAA C[C@@H](C(=O)N[C@@H]1C[C@H]2CN[C@@H](C2)C1)C(C)(C)C 709485347 BBSTXCALRLJKAF-FIQHERPVSA-N 238.375 1.925 0 50 BDAA CC(C)(C)OC(=O)NC[C@]1(C(=O)O)CCCO1 716192039 LVIXTCGVNTUYFM-NSHDSACASA-N 245.275 1.145 0 50 BDAA CCn1nccc1[C@H](C)NCc1c[nH]nc1C 1857529370 WWKSLRUFHHWZFR-JTQLQIEISA-N 233.319 1.785 0 50 BDAA CC[C@H](COC)Sc1nc2cncnc2[nH]1 1857532335 HUBIORKUYCFQGF-SSDOTTSWSA-N 238.316 1.870 0 50 BDAA COCCCNC(=O)[C@H](C)Oc1ccccc1 2739456 XVOXZSRKVIKZBZ-NSHDSACASA-N 237.299 1.607 0 50 BDAA C=CC(=O)Nc1ccc(-c2ncon2)cc1 1120553110 UQKKNEHRDOKXDR-UHFFFAOYSA-N 215.212 1.861 0 50 BDAA CCCC(=O)Nc1ccc(C(=O)O)c(O)c1 11638302 LPCCRGDVOZJRAP-UHFFFAOYSA-N 223.228 1.829 0 50 BDAA COC(=O)Nc1cc(OC)c(OC)c(OC)c1 13327591 RBHCSXUPCBOQJU-UHFFFAOYSA-N 241.243 1.891 0 50 BDAA CCOC(=O)c1cc2ccccc2oc1=O 28114 XKHPEMKBJGUYCM-UHFFFAOYSA-N 218.208 1.970 0 50 BDAA biogenic,in-vitro COC1(CNc2cnccn2)CCOCC1 120583344 CMZXPFKRLUKBHY-UHFFFAOYSA-N 223.276 1.084 0 50 BDAA O=C(N[C@H]1CC[C@@H](C(=O)O)C1)[C@H]1C[C@@H]1C1CC1 252486546 LGDYPCFQWWENAY-YTWAJWBKSA-N 237.299 1.402 0 50 BDAA C[C@@H]1CC[C@@H](C(=O)NC[C@H](O)C(C)(C)C)O1 305154362 PQDHXCHRVBJYSK-UTLUCORTSA-N 229.320 1.077 0 50 BDAA CCc1ncnc(N[C@@H]2CC[S@](=O)C2)c1F 309621370 FIIGWAVBUPRHEU-QZTNRIJFSA-N 243.307 1.111 0 50 BDAA COCC[C@@H]1CCCN(CCC(=O)N(C)C)C1 670455644 LVYJAHUHAAMIGC-LBPRGKRZSA-N 242.363 1.213 0 50 BDAA Cc1ccc(C(=O)n2cnnc2N)cc1Cl 91081 BSNNZVXOFKPFNO-UHFFFAOYSA-N 236.662 1.511 0 50 BDAA O=S1(=O)C=C(N2CCCC2)c2ccccc21 250685 BXAXDAGYMSTWSX-UHFFFAOYSA-N 235.308 1.868 0 50 BDAA CC[C@H](NC(=O)Nc1ccccc1)C(=O)O 314061 GXCFAXUHECFUJY-VIFPVBQESA-N 222.244 1.671 0 50 BDAA C[C@@H](CNC(=O)C(C)(C)C)NC(=O)C(C)(C)C 2754584 YBORZPIWPWYYLK-VIFPVBQESA-N 242.363 1.700 0 50 BDAA COc1cc(Br)cc(CO)c1OC 2837987 OTDKUOMBIVRHSV-UHFFFAOYSA-N 247.088 1.959 0 50 BDAA CCC(=O)Oc1ccc(N2C(=O)CCC2=O)cc1 3159779 ZVPLZXBDLXIKGX-UHFFFAOYSA-N 247.250 1.655 0 50 BDAA CC(C)c1cccc(N=c2cc(C(N)=O)[nH][nH]2)c1 2356166889 DVCHYGUDVKTVQC-UHFFFAOYSA-N 244.298 1.798 0 50 BDAA CS(=O)(=O)Cc1cccc(Br)c1 4290591 ILNDSIUAAUCZED-UHFFFAOYSA-N 249.129 1.994 0 50 BDAA C[C@@H]1Cc2ccccc2N1S(C)(=O)=O 6701903 INAAAWAHHXNOPL-MRVPVSSYSA-N 211.286 1.397 0 50 BDAA CC(C)CNC(=O)c1cccc(-n2cnnn2)c1 20427055 PGLQVEYRQXQFSS-UHFFFAOYSA-N 245.286 1.048 0 50 BDAA CNc1cc(Br)cn(C)c1=O 306218810 SAHYLJHPZZVPTG-UHFFFAOYSA-N 217.066 1.190 0 50 BDAA CC(C)N(C)C(=O)c1ccc(-n2cncn2)nc1 330733819 LXQJFMWCWUUZMM-UHFFFAOYSA-N 245.286 1.143 0 50 BDAA OC1(c2ccc(-c3cc[nH]n3)cc2)CCNCC1 67852020 GZMGRUQUYXKJID-UHFFFAOYSA-N 243.310 1.648 0 50 BDAA COc1cc(C[C@@H](C)N)cc(OC)c1OC 1850907 WGTASENVNYJZBK-MRVPVSSYSA-N 225.288 1.602 0 50 BDAA biogenic,in-man COCC1(C(=O)NCC[C@@H]2CCOC2)CCC1 65526112 JZZOVEIRVWJGJN-LLVKDONJSA-N 241.331 1.346 0 50 BDAA COc1c(C)cc(C)cc1CN1CC[C@@H]1C(=O)O 215832601 IHZVICUZHYJTJR-GFCCVEGCSA-N 249.310 1.971 0 50 BDAA C=CC(=O)N1CCCC[C@@H]1c1ncon1 328594329 BWGXRFMRMXKRQX-MRVPVSSYSA-N 207.233 1.309 0 50 BDAA CCn1nc([C@H]2OCC[C@H]2C)n(C(C)C)c1=O 328647321 TZCZYJJWHNXPLP-ZJUUUORDSA-N 239.319 1.743 0 50 BDAA CCOC(=O)[C@@H]1CCCN(C[C@H]2CCCO2)C1 155915095 GWYHGMXRVCSETJ-VXGBXAGGSA-N 241.331 1.441 0 50 BDAA CO[C@](C)(CNC(=O)c1ccncc1C)C1CC1 331852291 MIELMWPVTNATQX-CQSZACIVSA-N 248.326 1.935 0 50 BDAA O=c1nc(-c2nc[nH]n2)[nH]c2cc(Cl)ccc12 339561007 AACYDQWACWZDCU-UHFFFAOYSA-N 247.645 1.362 0 50 BDAA CC(=O)[C@@H]1[C@H](CC(=O)O)C(C)(C)OC1(C)C 214074575 HBEVASDIEQDACS-WCBMZHEXSA-N 228.288 1.870 0 50 BDAA Cc1cc(NC(=O)N[C@H]2CC[C@@H](F)C2)no1 334340956 IFBXZGDSASXKEL-SFYZADRCSA-N 227.239 1.995 0 50 BDAA C[C@H]1COCC[C@H]1C(=O)N1CC(OC(F)F)C1 336165677 OKLKRJWDCDLNLJ-IONNQARKSA-N 249.257 1.109 0 50 BDAA C=CC(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C 131098210 AIANGNGNRAGRFV-JTQLQIEISA-N 227.304 1.655 0 50 BDAA COC(OC)c1cnc2cccnc2c1 66054305 VOYWQTGTGIDMGG-UHFFFAOYSA-N 204.229 1.921 0 50 BDAA in-vitro COC(=O)c1ccc2nc(C)nc(O)c2c1 1875391522 ORZAIJPSHZEKFN-UHFFFAOYSA-N 218.212 1.430 0 50 BDAA C=CC(=O)N1CCN(C)C2(CCCCC2)C1 1346090519 JJEFNYOEBANZJN-UHFFFAOYSA-N 222.332 1.649 0 50 BDAA CC1(C(=O)O)CN(C(=O)[C@H]2CC=CCC2)C1 399303479 YDZJFNVUMLDAMF-VIFPVBQESA-N 223.272 1.276 0 50 BDAA CC1(C)C[C@@H](NC(=O)c2ncc[nH]2)C(C)(C)O1 408523176 HSRCYFRSVHCNFQ-MRVPVSSYSA-N 237.303 1.486 0 50 BDAA C[C@@H]1OCCC[C@H]1C(=O)Nc1cn[nH]c1 188603301 LQHSTHHXXKRIJF-IONNQARKSA-N 209.249 1.163 0 50 BDAA Cc1ccc(CS(=O)(=O)[C@H](C)CO)cc1C 190836934 CEBRHOUZUSNZQR-LLVKDONJSA-N 242.340 1.599 0 50 BDAA Cc1ccnc(CN(C2CCC2)[C@H](C)C(=O)O)n1 563455568 YFPDLLOGKAMMQM-SNVBAGLBSA-N 249.314 1.613 0 50 BDAA CN(CCn1ncccc1=O)c1ccccc1 195420811 TYYPMQDVSPGRSJ-UHFFFAOYSA-N 229.283 1.380 0 50 BDAA CCOc1cc([C@@H](N)C(=O)O)ccc1OC 199809877 RSHMDDPZZGLVAD-SNVBAGLBSA-N 225.244 1.178 0 50 BDAA Cc1ccc(-n2cnnc2)c(C(=O)NC2CC2)c1 568706113 OMKKYTHKXPBPOZ-UHFFFAOYSA-N 242.282 1.468 0 50 BDAA C=CC(=O)NC[C@H](OC)C1CCCCC1 695119080 KRKIVNXREHCLFJ-NSHDSACASA-N 211.305 1.884 0 50 BDAA CO[C@@H]1C[C@@H]2CC[C@H](C1)N2Cc1cnn(C)c1C 670455924 LXRZEIHYMGQSLY-WDNDVIMCSA-N 249.358 1.870 0 50 BDAA CN1C[C@H]2CCCN(CCc3ccncc3)[C@H]2C1 585116345 RKBCSSBOPOUXGC-CABCVRRESA-N 245.370 1.650 0 50 BDAA COc1nc(C)cc(N[C@H](C)c2nc[nH]n2)n1 680621975 CZZYDMIUHOOWMA-SSDOTTSWSA-N 234.263 1.085 0 50 BDAA COc1ccc(NC(=O)C(C)C)c(N)c1 874345 ALBPLOCZDLKOSA-UHFFFAOYSA-N 208.261 1.872 0 50 BDAA in-vitro OC1(CNCc2ccc(F)cc2)CCOCC1 112717010 BDKKOKHMWLYKFP-UHFFFAOYSA-N 239.290 1.457 0 50 BDAA CCOC(=O)c1ccc(NC(N)=S)cc1 5836509 ZJGHEUYKWKTKCH-UHFFFAOYSA-N 224.285 1.519 0 50 BDAA in-vitro CNC1CCN(Cc2ccccc2)CC1 6792514 RGEQSTMITLEXKD-UHFFFAOYSA-N 204.317 1.870 0 50 BDAA in-vitro Cc1cnc(CN(C)C(=O)c2c(C)noc2C)[nH]1 215575850 KBNWEMMHQUVYBW-UHFFFAOYSA-N 248.286 1.595 0 50 BDAA CCOC[C@H](O)C[S@@](=O)Cc1ccccc1 5334376 VKWOYBDESMFJBO-BLLLJJGKSA-N 242.340 1.333 0 50 BDAA C[C@@H]1CCCCN1C(=O)[C@H]1[C@@H](C(=O)O)C1(C)C 169676193 KGENRCCKPMOQGZ-BBBLOLIVSA-N 239.315 1.744 0 50 BDAA C[C@H](NC(=O)/C=C/C(=O)O)c1ccccc1 1754803 YBCNEBVTRKGSFM-FLOXNTQESA-N 219.240 1.505 0 50 BDAA Cc1ccc([C@@](O)(CCN)C(F)(F)F)o1 8981493 LGRROCWYDUUILY-QMMMGPOBSA-N 223.194 1.687 0 50 BDAA in-vitro C=CC(=O)N[C@@H]1CCCN(c2ccccc2)C1 848979286 TUBMTAYWLPIEEM-GFCCVEGCSA-N 230.311 1.958 0 50 BDAA C=CCNC(=O)[C@H]1CC[C@](C)(C(=O)O)C1(C)C 1685244 LEBHALSQCBVOKB-NOZJJQNGSA-N 239.315 1.816 0 50 BDAA CCn1nc(C)c(CNc2cnccn2)c1C 263878945 NBCHUBHXESVFIG-UHFFFAOYSA-N 231.303 1.922 0 50 BDAA Cc1[nH]nc(Cl)c1C(=O)N[C@@H](C)C1CC1 899981566 AKFLMPNCQYKJMB-YFKPBYRVSA-N 227.695 1.900 0 50 BDAA CS(=O)(=O)c1ccc(F)c2c1C(=O)CC2 953102491 MXSXOWBXGXOAMP-UHFFFAOYSA-N 228.244 1.358 0 50 BDAA Fc1ccc(-c2n[nH]c(N3CCOCC3)n2)cc1 2100483820 OHPXBZVCAWQHBF-UHFFFAOYSA-N 248.261 1.447 0 50 BDAA CN(C)C(=O)c1ccccc1C(=O)N(C)C 50259 ZUMRZCLVLLRVIF-UHFFFAOYSA-N 220.272 1.090 0 50 BDAA O=C1C[C@H]([C@H]2CCCO2)C(=O)N1c1ccccc1 250825 HBOREFWWYMODDM-VXGBXAGGSA-N 245.278 1.745 0 50 BDAA CCOc1ccc([C@@H](O)c2nccn2C)cc1 255305 UZISVLFOVHAKDL-GFCCVEGCSA-N 232.283 1.901 0 50 BDAA O=c1ccc(-c2nc3ccccc3[nH]2)n[nH]1 281223 MGAZGOOHQVSQAS-UHFFFAOYSA-N 212.212 1.313 0 50 BDAA COc1cc(OC)c(CC(=O)O)c(OC)c1 391983 XVJDJIVBWDQELV-UHFFFAOYSA-N 226.228 1.340 0 50 BDAA Cc1ccc(SC[C@H](N)C(=O)O)cc1 1733857 CHRJYKJYNAKSHG-VIFPVBQESA-N 211.286 1.499 0 50 BDAA CCCNC(=O)c1ccccc1C(=O)NCCC 3105953 NBVXHUJPWXFFLT-UHFFFAOYSA-N 248.326 1.966 0 50 BDAA C[C@@H]1CN(CCCCCF)C[C@@H](CO)O1 252480674 CCHATHHODYUEIF-MNOVXSKESA-N 219.300 1.208 0 50 BDAA Cc1cc(C)n(C[C@H](C)n2cnnc2)n1 65464402 RGTAXHHJZZWSJP-JTQLQIEISA-N 205.265 1.353 0 50 BDAA COc1ccc(CNC[C@@H](C)O)cc1OC 268966 QWSXDJLRBJHSGL-SECBINFHSA-N 225.288 1.174 0 50 BDAA COC(OC)c1c(CO)ccnc1Cl 38534040 AETBLKFNUDOPSK-UHFFFAOYSA-N 217.652 1.519 0 50 BDAA Cc1ccc(C(=O)Nc2ccn(C)n2)cc1 2795661 LFZSEWXLVDCHKX-UHFFFAOYSA-N 215.256 1.981 0 50 BDAA CCOCC1(C(=O)N2CC(OC(F)F)C2)CC1 442760363 GKNVBHHOEDEVMB-UHFFFAOYSA-N 249.257 1.253 0 50 BDAA C[C@H]1C[C@@H]1NC(=O)c1cncnc1C1CC1 333178662 LDJCSXQVIQYQPF-XVKPBYJWSA-N 217.272 1.492 0 50 BDAA COC1(C[C@@H](C)N[C@H]2CCCNC2=O)CCC1 333538357 KPVIOKHUABBVRV-MNOVXSKESA-N 240.347 1.202 0 50 BDAA CN(C)[C@H]1CCCN(C(=O)c2ccccn2)CC1 72132126 YNASHPQBHPYWRJ-LBPRGKRZSA-N 247.342 1.638 0 50 BDAA CC(=O)N[C@H]1CCO[C@@H]1c1ccnn1C(C)C 285375381 DQYICPOLKPWYBY-JQWIXIFHSA-N 237.303 1.430 0 50 BDAA N[C@H]1CCCN(C(=O)/C=C/c2cccc(F)c2)C1 158403404 QYRKYICMJUBENM-YBJDMEARSA-N 248.301 1.789 0 50 BDAA Cc1ccc2cccc(OCCN)c2n1 30834315 DUPCODKNXKGSAK-UHFFFAOYSA-N 202.257 1.881 0 50 BDAA O=C(NC[C@@H]1CCCS1)N1CC(F)C1 335728779 VWTWIECSLNXXQJ-QMMMGPOBSA-N 218.297 1.245 0 50 BDAA CC[C@H]1CO[C@@H](C)CN1c1ccc(C=O)cn1 161688988 LMYGHRYEPVQNJZ-JQWIXIFHSA-N 234.299 1.898 0 50 BDAA Nc1ccc(N[C@H]2CC[C@@H](O)CC2)nc1 238579781 PSJLVIOGQMEMPY-MGCOHNPYSA-N 207.277 1.379 0 50 BDAA Cn1ccc2c(-c3ncnn3CCO)cccc21 91780915 ZFJWZYBTRPZSOS-UHFFFAOYSA-N 242.282 1.429 0 50 BDAA C[C@H]1C[C@H](C(=O)O)N1C(=O)OC(C)(C)C 238520077 SZFDJSLFSMVIOM-NKWVEPMBSA-N 215.249 1.469 0 50 BDAA O[C@H]1C[C@@H]([C@H]2C[C@H]3CC[C@H]2C3)CC[C@H]1O 245256757 SGUPAOBRTOEZCB-RJRAAQABSA-N 210.317 1.945 0 50 BDAA Cc1cc(C)nc(CN(C)Cc2nc(C)n[nH]2)c1 244884006 YDIQMQCFYHJCHQ-UHFFFAOYSA-N 245.330 1.757 0 50 BDAA COCC(C)(C)CNC(=O)[C@]1(C)CCCCO1 457807649 KEQKNUKJHOTURQ-ZDUSSCGKSA-N 243.347 1.734 0 50 BDAA COC(=O)C1Cc2cc(OC)c(OC)cc2C1 824131697 GXTWDSHSUPYUEM-UHFFFAOYSA-N 236.267 1.592 0 50 BDAA CCN1CCC[C@@H]1CN1CCc2nc(C)[nH]c2C1 823110183 IDOLDFZDUKPLDI-GFCCVEGCSA-N 248.374 1.561 0 50 BDAA CN(CC1(C)COC1)C(=O)CCc1cccnc1 584900092 IMOVRTONJBQHNL-UHFFFAOYSA-N 248.326 1.509 0 50 BDAA CCc1cnc(C)nc1N(C)C[C@@H]1CCCO1 670468925 IFLZZFWFWMNDKT-LBPRGKRZSA-N 235.331 1.963 0 50 BDAA C=CC(=O)N[C@H]1CCCc2c1ccc(=O)n2C 863971343 PNKUCPVJCIUQFM-JTQLQIEISA-N 232.283 1.065 0 50 BDAA C=CC(=O)N1CC(C(=O)NC[C@H]2CC=CCC2)C1 1875387465 JEPAIDBFZLURJL-NSHDSACASA-N 248.326 1.103 0 50 BDAA COC(=O)c1c[nH]c(Br)c1 37593621 XFBMRYPQVXPYQB-UHFFFAOYSA-N 204.023 1.564 0 50 BDAA in-vitro O=C(CCc1ccon1)N[C@H]1CCNC12CCC2 1344127694 FZSZMGGRYRXZIC-NSHDSACASA-N 249.314 1.008 0 50 BDAA C=CC(=O)N[C@@H](C)C(=O)OCc1ccccc1 1346098307 AWKJFCDLBJWFIF-JTQLQIEISA-N 233.267 1.421 0 50 BDAA COC(=O)c1c(OC)ccnc1Cl 77020727 GQIGLHVYCRDEFF-UHFFFAOYSA-N 201.609 1.530 0 50 BDAA in-vitro CC[C@@H]1OCCC[C@H]1C(=O)Nc1ccn(C)n1 277748179 IYPVWQZCNXJPRU-ZJUUUORDSA-N 237.303 1.564 0 50 BDAA O=C(O)[C@@H]1CCCN1C(=O)C1CCC=CCC1 634804439 HMEBDJKYHFIJEP-NSHDSACASA-N 237.299 1.808 0 50 BDAA C[C@H](NC(=O)c1cc(C2CC2)no1)c1ncon1 281881512 GEJZFQGOMNVHOH-LURJTMIESA-N 248.242 1.426 0 50 BDAA CC(=O)CC(=O)N[C@@H](C)c1ccccc1 287761 ZUBWRZYVHWXVPS-JTQLQIEISA-N 205.257 1.843 0 50 BDAA in-vitro S=C(NCCc1ccccc1)NC1CC1 2738233 HZXVNUKELQHGGL-UHFFFAOYSA-N 220.341 1.856 0 50 BDAA CC1=N[C@H](C)C(=O)Nc2cc3c(cc21)OCO3 1615058745 VXTRCUZOLGLNTK-SSDOTTSWSA-N 232.239 1.565 0 50 BDAA CCOC(=O)[C@@H]1CCc2ccoc2C1=O 261188086 IQIDNQMKCQRQIO-MRVPVSSYSA-N 208.213 1.588 0 50 BDAA COCCNC(=O)c1ccc(Cl)s1 13331986 WMGGVSSVZJTOIN-UHFFFAOYSA-N 219.693 1.778 0 50 BDAA COc1cccnc1CN1C[C@H]2C[C@@H](O)C[C@H]2C1 1775981572 MFKPFUGFBQVWON-ZSBIGDGJSA-N 248.326 1.293 0 50 BDAA CC[C@H]1CN(c2ncc(C(C)=O)c(C)n2)CCN1 1772701404 OCXGYFKRIIODQY-NSHDSACASA-N 248.330 1.176 0 50 BDAA Cc1cccc(C[C@H](C(=O)O)[C@@H](C)C(=O)O)c1 5007687 INWOKZOLKGYIQG-KOLCDFICSA-N 236.267 1.959 0 50 BDAA CC(C)=C1[C@H]2C=C[C@H]1[C@@H]1C(=O)[C@@H]3O[C@@H]3C(=O)[C@@H]21 169795918 HIVYPZWBGZBBND-SOCFDOKZSA-N 230.263 1.290 0 50 BDAA O=C(NC1(C(=O)O)CCC1)c1cccn1C1CC1 164901645 ZROFGLKUJJLZJS-UHFFFAOYSA-N 248.282 1.560 0 50 BDAA CC(=O)Nc1ccc(N2C(=O)C=CC2=O)cc1 1574337 QQFMVORCQKXLRN-UHFFFAOYSA-N 230.223 1.074 0 50 BDAA in-vitro OC[C@@H]1CCCN1Cc1ccc(F)cc1 2489785 GNRVSNDRVLFXJD-LBPRGKRZSA-N 209.264 1.782 0 50 BDAA in-vitro O=C(O)c1ccc(N2CCCCC2=O)cc1 2524428 WNHDBSPODXLMRX-UHFFFAOYSA-N 219.240 1.902 0 50 BDAA in-vitro CCc1c(C(=O)O)cnn1-c1ccccn1 12481537 YGUYAMAJYZDTGO-UHFFFAOYSA-N 217.228 1.528 0 50 BDAA in-vitro COC(=O)[C@@H](C)N[C@H]1CCC12CCCC2 308846041 AFELWDWICIZOPR-ZJUUUORDSA-N 211.305 1.860 0 50 BDAA Cc1nscc1C(=O)NCC1(C(=O)O)CC1 621572749 XQWJVLDDMOIJCA-UHFFFAOYSA-N 240.284 1.046 0 50 BDAA CC1(CN2CC[C@H](C(C)(C)O)C2)CCOCC1 822307013 IEGLHFSYARVKFZ-LBPRGKRZSA-N 241.375 1.896 0 50 BDAA COc1ccc(CC[C@]2(C)NC(=O)NC2=O)cc1 125703 HYRDVXQOZUFAFW-ZDUSSCGKSA-N 248.282 1.226 0 50 BDAA O=C(c1cccc(Cl)c1)N1CCOCC1 126084 CDQHMXCLFRYRPM-UHFFFAOYSA-N 225.675 1.812 0 50 BDAA CCC[C@@H](C(=O)O)N1C(=O)c2ccccc2C1=O 261898 ROTMDPBBCASFCW-JTQLQIEISA-N 247.250 1.536 0 50 BDAA CCn1c(SCC(N)=O)nc2ccccc21 316787 OMMYXXQJGAGMLY-UHFFFAOYSA-N 235.312 1.634 0 50 BDAA O=C(O)c1cccc(NC(=O)[C@@H]2CCCO2)c1 367880 HQDKLCORJIEXRD-JTQLQIEISA-N 235.239 1.502 0 50 BDAA Cc1ccc(-c2nnc(CC(=O)O)o2)cc1 396008 HTCQVERJQNOZCZ-UHFFFAOYSA-N 218.212 1.672 0 50 BDAA C[n+]1ccccc1CS(=O)(=O)c1ccccc1 399133 XMZBOYGTCDCVDI-UHFFFAOYSA-N 248.327 1.485 0 50 BDAA CCCn1nccc1N=c1ccc(N(C)C)n[nH]1 2356134506 PVTSEDJNEMQCPX-UHFFFAOYSA-N 246.318 1.315 0 50 BDAA COC(=O)c1cccc(C2CCNCC2)c1 2391724 BOXQVEQTPQDDIT-UHFFFAOYSA-N 219.284 1.940 0 50 BDAA Cc1ccn(CCSCC(=O)O)n1 2578349 LJRBYTNIWDEEOD-UHFFFAOYSA-N 200.263 1.009 0 50 BDAA COC(=O)c1c(C)nn(-c2ccccc2)c1N 3913707 KASJAHNEUJSZQP-UHFFFAOYSA-N 231.255 1.550 0 50 BDAA CCc1ccc(Nc2ncnc(N)n2)cc1 20192654 GDVGYDMDIFMVAU-UHFFFAOYSA-N 215.260 1.760 0 50 BDAA COC(=O)Cc1cc(O)n(-c2ccccc2C)n1 100243210 AZTCXLQCLCLEAA-UHFFFAOYSA-N 246.266 1.602 0 50 BDAA c1cncc(-c2n[nH]c([C@@H]3CCOC3)n2)c1 65467918 JKBPWFXSWOVVQU-SECBINFHSA-N 216.244 1.371 0 50 BDAA CCOC(CC(=O)C(F)(F)F)OCC 66345631 WJFVSOOKSANNIR-UHFFFAOYSA-N 214.183 1.907 0 50 BDAA Cc1ccc(COn2ccnc2C=O)cc1 2387412 SNLNOBFDJOBJEB-UHFFFAOYSA-N 216.240 1.633 0 50 BDAA CC(=O)c1ccccc1NS(C)(=O)=O 3128522 LBGKSJBYJPWYPE-UHFFFAOYSA-N 213.258 1.261 0 50 BDAA C[C@@H]1CCN(C(=O)C2CCCC2)[C@@H](C(=O)O)C1 125321426 ADJJTLYSRDRUFJ-MWLCHTKSSA-N 239.315 1.888 0 50 BDAA COCCOc1ccc(Br)nc1 122978937 QMNYDLUNGKGNLV-UHFFFAOYSA-N 232.077 1.869 0 50 BDAA O=C(CCn1cccn1)Nc1nccs1 32498209 XCWQHNNKAWTPAN-UHFFFAOYSA-N 222.273 1.368 0 50 BDAA Cc1cc(CC(=O)N2CCC3(CCC3)C2)n[nH]1 158563103 HBNKBFNSPQIQEF-UHFFFAOYSA-N 233.315 1.663 0 50 BDAA Cc1ncc(C(=O)N2CCO[C@@H](C3CCC3)C2)[nH]1 334109977 AZBBWSSNUAXRFO-GFCCVEGCSA-N 249.314 1.359 0 50 BDAA O=C([C@@H]1CCCCO1)N1CC(OC(F)F)C1 335726107 HUFXDOCPPSCRPU-QMMMGPOBSA-N 235.230 1.006 0 50 BDAA CN(CCO)C(=O)c1ccc(F)c(Cl)c1 131743198 GMNDEQXJMCUJKZ-UHFFFAOYSA-N 231.654 1.543 0 50 BDAA O=C(N=c1[nH]ncs1)N1CC[C@H]2CCC[C@H]21 336108823 DBKAKBVHFBLLLR-HTQZYQBOSA-N 238.316 1.366 0 50 BDAA COC(=O)Cc1ccc2ncccc2n1 49588658 QJLYPVCCYRBJQC-UHFFFAOYSA-N 202.213 1.345 0 50 BDAA Cc1nc(C2CCN(c3nnc(C)o3)CC2)no1 95385263 MHDSIIGBSOEFAF-UHFFFAOYSA-N 249.274 1.453 0 50 BDAA CC1(C)CN(c2ccncc2)C[C@]1(C)O 91915513 XEEDOMXRJJVHRA-LBPRGKRZSA-N 206.289 1.679 0 50 BDAA CC(C)CN(C)c1ccc(C(=O)N(C)C)nn1 298186709 HEIAEHQGHKZJQU-UHFFFAOYSA-N 236.319 1.271 0 50 BDAA CN(C)c1cc(NC(=O)[C@H]2CC2(C)C)ncn1 298797344 WVIAFWBUMMNEEK-MRVPVSSYSA-N 234.303 1.527 0 50 BDAA CCCCNC(=O)NC[C@](C)(N)C(C)(C)C 725255017 OEZAIVKYGKZMFP-LBPRGKRZSA-N 229.368 1.849 0 50 BDAA CCCc1cnc(N2CC[C@@H](CN(C)C)C2)nc1 670470902 YGBMGFMBRSMEGY-ZDUSSCGKSA-N 248.374 1.817 0 50 BDAA C=CC(=O)N(C)Cc1ncc(C(F)(F)F)n1C 1875376342 SZWCPNJLDRRYAU-UHFFFAOYSA-N 247.220 1.583 0 50 BDAA Cc1n[nH]cc1CN(C)C(=O)[C@@H](C)n1cccc1 952867566 PGKNFLICMUBIRM-LLVKDONJSA-N 246.314 1.739 0 50 BDAA COCc1cn(Cc2ccc(C)nc2C)nn1 1775994575 HHHBGHRNUBDSIZ-UHFFFAOYSA-N 232.287 1.485 0 50 BDAA c1cnn(CCN2CCO[C@H]3CCCC[C@H]32)c1 249694305 OWIXGMCLWKGGCH-OLZOCXBDSA-N 235.331 1.527 0 50 BDAA COC(=O)[C@@H]1Cc2ccc(OC)cc2C1 85221093 CJKBZZXRBXKIOK-SNVBAGLBSA-N 206.241 1.583 0 50 BDAA in-vitro CN1CCN(c2ccc(C(=O)O)c(F)c2)CC1 42684471 OVEGQNMSWXCGBQ-UHFFFAOYSA-N 238.262 1.276 0 50 BDAA in-vitro CCOC(=O)[C@H]1CCC(=O)[C@H](C(C)=O)C1 156801795 ZXZJORMCJNXQAB-IUCAKERBSA-N 212.245 1.124 0 50 BDAA in-vitro CC(C)(/C=C/C(=O)O)NC(=O)OC(C)(C)C 165020010 SSLNQRXQTDSQHQ-VOTSOKGWSA-N 229.276 1.931 0 50 BDAA CCc1ccccc1CC(=O)NC[C@H](O)C1CC1 225497558 PBRHHYMZRHQMEK-AWEZNQCLSA-N 247.338 1.679 0 50 BDAA CC(C)(C)OC(=O)N1CC(C)(C)OC[C@@H]1CN 1857780480 KASFWBBKNJFEGM-VIFPVBQESA-N 244.335 1.360 0 50 BDAA C[C@@H]1C[C@H](N[C@@H]2CCC[C@]2(C)C(=O)O)[C@@H](C)O1 901732857 NQAGFLMTTVKKQJ-HMUNZLOLSA-N 241.331 1.785 0 50 BDAA CCc1cccc(NS(=O)(=O)C2CC2)c1O 901962086 MCYQKEDEBGIOMA-UHFFFAOYSA-N 241.312 1.859 0 50 BDAA CC1(C)CN(c2ncnc3[nH]ccc23)CC[C@@H]1O 275533319 YJQPBJBRPYUEPI-JTQLQIEISA-N 246.314 1.555 0 50 BDAA COc1ccccc1C(=O)NCCCC(=O)O 2275897 SEOYJTIHERCQOM-UHFFFAOYSA-N 237.255 1.290 0 50 BDAA O=C(c1c[nH]nc1C1CCOCC1)N1CCCC1 2325754103 NRQXOSXDVGQCSE-UHFFFAOYSA-N 249.314 1.540 0 50 BDAA CCc1nc2sc3c(c2c(=O)n1N)CCCC3 127938 JTUOIPZAMZSVTD-UHFFFAOYSA-N 249.339 1.613 0 50 BDAA CCc1ccc(C2=NNC(=O)CC2)cc1 257859 QUNQDHIBLIKEMT-UHFFFAOYSA-N 202.257 1.863 0 50 BDAA Cc1ccc(S(=O)(=O)CCC(=O)O)cc1C 266359 BQBZVJSVOQMDRC-UHFFFAOYSA-N 242.296 1.552 0 50 BDAA Cc1cc(C(F)(F)F)nc(N2CCNCC2)n1 2554495 VYJXARJVRTWEKS-UHFFFAOYSA-N 246.236 1.213 0 50 BDAA COCCn1c(COC)nc2ccccc21 2842245 FGJMXIPLUNRRLK-UHFFFAOYSA-N 220.272 1.829 0 50 BDAA CCCNC(=O)C(=O)NCc1ccc(CC)cc1 2993631 DFTFSVLODODHIO-UHFFFAOYSA-N 248.326 1.391 0 50 BDAA c1cc2occc2c(N2CCNCC2)n1 4287704 LUIZVTKJWSGSPA-UHFFFAOYSA-N 203.245 1.237 0 50 BDAA in-vivo CC1(C)CNc2cc(S(=O)(=O)O)ccc21 118359959 KFEPPZBGGHMGSD-UHFFFAOYSA-N 227.285 1.636 0 50 BDAA CCOc1cccc2c(=O)c(C(=O)O)c[nH]c12 4136847 QCWQXUIPKUUXKJ-UHFFFAOYSA-N 233.223 1.625 0 50 BDAA Cc1nnc(CNC(=O)OC(C)(C)C)s1 79064917 GJWMQNYLRZKODM-UHFFFAOYSA-N 229.305 1.871 0 50 BDAA CCCC[C@H](CC)COC[C@H](O)CO 33994126 NCZPCONIKBICGS-WDEREUQCSA-N 204.310 1.573 0 50 BDAA in-vitro COC(=O)[C@@](O)(c1ccccc1)C(C)C 39619007 MXJVHJNZKMJCMC-LBPRGKRZSA-N 208.257 1.703 0 50 BDAA CO[C@@H]1CN(C(=O)CSC2CC2)CC[C@H]1C 451013823 HAFAECVWLJWNID-MWLCHTKSSA-N 243.372 1.765 0 50 BDAA COC(=O)CC[C@H]1C[C@@H]1CCC(=O)OC 39617970 UMDKUJHBADQUKF-IUCAKERBSA-N 214.261 1.529 0 50 BDAA Nc1ccc(Br)c2c1CNCC2 85224517 ZCXVHSIERUIKMS-UHFFFAOYSA-N 227.105 1.677 0 50 BDAA Nc1cncc(Br)c1C(=O)O 88190168 ICWQHQLOJAZOCD-UHFFFAOYSA-N 217.022 1.125 0 50 BDAA O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N1CCCCC1 239306146 GMGSBHKQYIKIIH-NNYUYHANSA-N 246.310 1.194 0 50 BDAA CN(C)[C@H]1CN(Cc2ccccn2)C[C@@H]1C1CC1 91644135 WGIDCXDZEROEEM-CABCVRRESA-N 245.370 1.854 0 50 BDAA Cn1cnc(CNCc2cccs2)c1 236134629 CZGKJAMAMNLAOZ-UHFFFAOYSA-N 207.302 1.771 0 50 BDAA CCn1ccnc1CNC(=O)c1cccnc1F 385226326 MPEMDHADFIIWAD-UHFFFAOYSA-N 248.261 1.367 0 50 BDAA CCn1cc(-c2nc([C@@H]3CCOC3)no2)c(C)n1 96147956 VZOFOCXWDKTZDA-SECBINFHSA-N 248.286 1.765 0 50 BDAA CNCCN(C)C[C@@H]1CCOc2ccccc2C1 95523862 YFGWSZVFHYJSDP-CYBMUJFWSA-N 248.370 1.779 0 50 BDAA CC(C)[C@H]1CN(C)CCN1C[C@H]1CCCO1 240824882 QLQIHNRFTACRLZ-CHWSQXEVSA-N 226.364 1.437 0 50 BDAA CNC[C@H]1CN(Cc2ccccc2)CCO1 64033603 CNCPNEYAICYKCN-ZDUSSCGKSA-N 220.316 1.107 0 50 BDAA in-vitro CN(C)C[C@@H]1CNC[C@@H]1c1ccccc1 601014764 BUUNJRAKOZFHMS-QWHCGFSZSA-N 204.317 1.551 0 50 BDAA CCC[C@@H](NC(=O)COC)c1nccn1C 534589125 MRIOYZWQUQCVKG-SECBINFHSA-N 225.292 1.024 0 50 BDAA COC(=O)Cc1cc(O)nc2c(F)cccc12 260485515 SYWSSRPMNLFARH-UHFFFAOYSA-N 235.214 1.795 0 50 BDAA COCCOC[C@@](C)(O)c1ccccc1 725255385 OXQRKQSTNDFVFA-GFCCVEGCSA-N 210.273 1.557 0 50 BDAA Cc1ccc(C)c(Cc2ncnn2CCO)c1 828778281 CVQSOAUJWXZMJF-UHFFFAOYSA-N 231.299 1.478 0 50 BDAA CC[C@@H](NC(=O)c1cnn[nH]1)c1ccc(C)cn1 584888890 RVAMVYLZWNGLOU-SECBINFHSA-N 245.286 1.389 0 50 BDAA Cc1cc2c[nH]nc2cc1[C@@H]1NC[C@H](N)C[C@@H]1C 757209066 FOMAYWCETVDHGL-DRCTWCGVSA-N 244.342 1.869 0 50 BDAA CC1(C)C[C@H](N[C@@H]2CCOC2=O)C(C)(C)O1 132654858 SLXGPPKKGGQYJF-BDAKNGLRSA-N 227.304 1.238 0 50 BDAA CCN1CCC(NC(=O)c2cccnc2)CC1 16604329 ATVDTZHDCZYBNB-UHFFFAOYSA-N 233.315 1.296 0 50 BDAA CC1(C)COC[C@@H](C(=O)O)N1Cc1ccccc1 1775956197 ATEHXYJSIQVEQB-LBPRGKRZSA-N 249.310 1.751 0 50 BDAA COC(=O)c1ccc(NC(C)=O)c(C)c1 38283758 KGSWFKCUXPXLSK-UHFFFAOYSA-N 207.229 1.740 0 50 BDAA in-vitro C=CC(=O)NCc1ccc2nonc2c1 1356522737 KHCBBZXSLXNXCT-UHFFFAOYSA-N 203.201 1.025 0 50 BDAA CCN(CC)C(=O)CN1CCSCC[C@H]1C 170616721 DYLCWCXZWSZKHK-LLVKDONJSA-N 244.404 1.682 0 50 BDAA O=C(NC[C@@H]1Cc2ccccc21)c1cc[nH]n1 170646036 VPSCHCBAGHJZBZ-JTQLQIEISA-N 227.267 1.479 0 50 BDAA [C-]#[N+]c1cc(C(=O)OC)ccc1C(=O)OC 100000360 VZPNZYNXEWNAAV-UHFFFAOYSA-N 219.196 1.811 0 50 BDAA in-vitro NC(=O)C1CCN(C(=O)Nc2ccccc2)CC1 249866 OSBGPHZLIBZPGJ-UHFFFAOYSA-N 247.298 1.416 0 50 BDAA O=C(N=c1[nH]sc2ccccc12)[C@H]1CCCO1 585125041 DUBXEWJJHVOGPP-SECBINFHSA-N 248.307 1.836 0 50 BDAA C[C@@H]1CCC[C@H]2CCCN(CCOCCO)[C@H]21 222071568 DIQSSKRPKSIJJD-RDBSUJKOSA-N 241.375 1.896 0 50 BDAA C/C=C(\C)C(=O)N1CCC[C@H]([C@@H](C)N)C1 222123832 YSCOJTNVPYCWEG-BDMRALOESA-N 210.321 1.538 0 50 BDAA O=C(NC1=NCCS1)C1[C@H]2[C@H]3CC[C@@H](C3)[C@H]12 225404567 SGPUHXRNWDVOLY-JBDRJPRFSA-N 236.340 1.498 0 50 BDAA CCN(CC)CCN1CC[C@H](C)[C@@H](O)C1 195555854 AOHAWZLYDISOEL-RYUDHWBXSA-N 214.353 1.031 0 50 BDAA C[C@H]1CCCN(C(=O)c2ccncc2)C1 474808 WNTMLRIDVBCRJT-JTQLQIEISA-N 204.273 1.954 0 50 BDAA COc1ccc(-c2cc(CO)on2)cc1 1383163 SROFDUACOHNMJB-UHFFFAOYSA-N 205.213 1.843 0 50 BDAA in-vitro Nc1ccc(S(=O)(=O)O)c2cccc(O)c12 1683638 LRDIEHDJWYRVPT-UHFFFAOYSA-N 239.252 1.374 0 50 BDAA in-vitro COc1ccc([C@H](N)C(=O)O)cc1Cl 2582473 FOSCCJQLVQVWDM-QMMMGPOBSA-N 215.636 1.433 0 50 BDAA in-vitro Cc1cc(=NC(=O)[C@]2(C)CC2(F)F)[nH]n1C 335025739 KRBQBYKSGQAZTG-VIFPVBQESA-N 229.230 1.134 0 50 BDAA O=C([C@H](O)C1CCC1)N1CCC(CF)CC1 336285340 IWMYRNCGONDYDR-LLVKDONJSA-N 229.295 1.356 0 50 BDAA CCO[C@H](C)C(=O)NC1CCC(C(=O)O)CC1 262107979 MMURIEVCJXTCCH-XNWIYYODSA-N 243.303 1.171 0 50 BDAA CCc1ccccc1NC(=O)c1nc[nH]n1 5686813 UBUDFKPFTGXYGV-UHFFFAOYSA-N 216.244 1.619 0 50 BDAA Nc1cc(=O)[nH]c(=S)n1C1CCCC1 12428330 BNMFFKSMNKMBTL-UHFFFAOYSA-N 211.290 1.603 0 50 BDAA O=C1O[C@@H](c2ccccc2)CN1C1CCNCC1 167163196 HKJOWCCIQUHNTQ-CYBMUJFWSA-N 246.310 1.932 0 50 BDAA Cc1cnc([C@H](C)NC(=O)c2cccc(O)n2)[nH]1 1857686368 SJYGHKKKTUBYRA-QMMMGPOBSA-N 246.270 1.310 0 50 BDAA Nc1nnc(Cc2ccccc2F)s1 178748 KMYBNTVFQUSIQM-UHFFFAOYSA-N 209.249 1.850 0 50 BDAA in-vitro O=C1CC[C@H](C(=O)OCc2ccccc2)N1 3264666 NVKOCDGGRHAHOJ-SNVBAGLBSA-N 219.240 1.008 0 50 BDAA biogenic,in-vitro NCCCNc1ccc(Br)cn1 12648182 CJPNRBHTHRCYQX-UHFFFAOYSA-N 230.109 1.605 0 50 BDAA in-vitro Cn1cc(CN)c(OCc2ccccc2)n1 2325885333 JTWAFALSWHPBIT-UHFFFAOYSA-N 217.272 1.458 0 50 BDAA COCCNC(=O)c1ccc(NC(C)=O)cc1 2743244 SLNZOJDVJKGVRO-UHFFFAOYSA-N 236.271 1.021 0 50 BDAA COc1ccccc1OCCn1ccnn1 128055369 MPJJMCUOBMEFSI-UHFFFAOYSA-N 219.244 1.366 0 50 BDAA CC(C)CCN1C[C@@H]2COC[C@]2(C(=O)O)C1 662220851 YGDUTXMRCFPLEO-ZYHUDNBSSA-N 227.304 1.066 0 50 BDAA Cc1noc(C)c1CCn1cnccc1=O 328754526 DTHTXUPNUSJSAO-UHFFFAOYSA-N 219.244 1.091 0 50 BDAA Cc1nc(CN2CC[C@H](O)CC(C)(C)C2)n[nH]1 331581812 FSFIMHHRGRLGOP-JTQLQIEISA-N 238.335 1.096 0 50 BDAA CCn1cnc(CN[C@@H](C)[C@H](C)OC)c1 902519394 ABHOXLFGORGDJQ-UWVGGRQHSA-N 211.309 1.416 0 50 BDAA CCOC(=O)c1cccc(NC(C)=O)c1 80671 LVOGEXYCOVAAIH-UHFFFAOYSA-N 207.229 1.822 0 50 BDAA O=C(Nn1cnnc1)c1ccccc1Cl 249390 UBXBNHYVBQGVLX-UHFFFAOYSA-N 222.635 1.315 0 50 BDAA C[C@@H]1SC(NC(=O)c2ccccc2)=NC1=O 1306233 ZQLOFFWUOZJMTD-ZETCQYMHSA-N 234.280 1.434 0 50 BDAA N[C@H](C(=O)O)c1ccc(F)c(Cl)c1 2382036 DVSWHHQDQJPPBH-ZETCQYMHSA-N 203.600 1.564 0 50 BDAA in-vivo COCCNC(=S)Nc1cccc(F)c1 2891894 YSSVJDTVRPDWBH-UHFFFAOYSA-N 228.292 1.759 0 50 BDAA O=c1cc(Nc2ccccc2Cl)[nH]c(=O)[nH]1 3683250 XPZKTMYYBVDAFQ-UHFFFAOYSA-N 237.646 1.460 0 50 BDAA COc1ccccc1CN1CCC[C@@H](C(N)=O)C1 4989062 ARLPOCCYXCGZDT-GFCCVEGCSA-N 248.326 1.393 0 50 BDAA COCC1(CNC(=O)[C@H](N)CC(C)C)CCC1 310422625 OKIQSFSECYUJMM-LLVKDONJSA-N 242.363 1.293 0 50 BDAA COC(=O)Cc1c(F)ccc(N)c1F 26896572 ROSSYYRWJGVZJB-UHFFFAOYSA-N 201.172 1.263 0 50 BDAA CC(C)Cc1nc(CN(C)Cc2ncc[nH]2)no1 65398509 BSTKSNVWGKRXLG-UHFFFAOYSA-N 249.318 1.623 0 50 BDAA CC(C)(C)OC(=O)N1[C@H](C(=O)O)[C@H]2CC[C@@H]1C2 32628910 IFAMSTPTNRJBRG-YIZRAAEISA-N 241.287 1.859 0 50 BDAA COC(=O)c1cc(=O)c2c(C)ccc(C)c2[nH]1 21985645 XAXBMFDNCVYZNH-UHFFFAOYSA-N 231.251 1.932 0 50 BDAA CCn1ncnc1[C@H](C)Nc1cc(OC)ncn1 65410792 AQWVCPASEUSNCG-QMMMGPOBSA-N 248.290 1.270 0 50 BDAA Nc1ncn(Cc2ccc(Cl)cc2)n1 2558426 WXDJXOOKDYDYGW-UHFFFAOYSA-N 208.652 1.562 0 50 BDAA in-vitro CCCNC(=O)c1cncc(Br)c1 38537609 RBMGZXJPSYXVGD-UHFFFAOYSA-N 243.104 1.984 0 50 BDAA in-vitro O=C([C@H]1C[C@H]2CC[C@H]1O2)N1CC(OC(F)F)C1 437610848 ZCGILCNJAIVEIA-BWVDBABLSA-N 247.241 1.004 0 50 BDAA O=C(N[C@H]1CC[C@@H](F)C1)c1ccsn1 334825544 OXOWPSBCBXVKCG-RQJHMYQMSA-N 214.265 1.764 0 50 BDAA O=c1[nH]c2cccnc2cc1Br 71255760 DOLOOTZBCRCOGK-UHFFFAOYSA-N 225.045 1.686 0 50 BDAA Cc1cnc(=O)n(Cc2cccc(F)c2)c1 336021195 CSUYRVKJWMOSJR-UHFFFAOYSA-N 218.231 1.739 0 50 BDAA COc1ccc(C(=O)Nc2cccnn2)cc1 240787204 AXSLCUQPVUEWOA-UHFFFAOYSA-N 229.239 1.738 0 50 BDAA O=C(O)CCc1cccnc1Br 238652973 YWYXKJQVNFLXNC-UHFFFAOYSA-N 230.061 1.861 0 50 BDAA COc1ccc(F)c(-c2nc3c([nH]2)CCNC3)c1 97766296 GNVSFSNFXXUBMQ-UHFFFAOYSA-N 247.273 1.870 0 50 BDAA CCOC(=O)c1nc(Cl)c2c(ccn2C)n1 95629944 JMENTCJVROGGOB-UHFFFAOYSA-N 239.662 1.798 0 50 BDAA C[C@@H]1CCCN([C@H]2CN3CCC2CC3)C1 299872801 MDRYBUFXERNVDE-YPMHNXCESA-N 208.349 1.813 0 50 BDAA C[C@H](c1ccccc1)N1C(=O)C(=O)C(C)(C)C1=O 575631088 UKNKEVVZJPNQQB-SECBINFHSA-N 245.278 1.712 0 50 BDAA O=C(O)c1c(-c2cnc[nH]2)noc1C(F)F 675057400 GCXXAQWEGYTFCM-UHFFFAOYSA-N 229.142 1.701 0 50 BDAA CC(C)(C)OC(=O)N1Cc2cnc(N)nc2C1 44136823 CCGFCEXVKKHXQK-UHFFFAOYSA-N 236.275 1.310 0 50 BDAA in-vitro CC(C)n1ccc(C(=O)N[C@@H](C)c2ncon2)n1 272157598 HFJLBUBASDXRMQ-QMMMGPOBSA-N 249.274 1.338 0 50 BDAA O=C1NCC[C@@H]1Oc1cc(F)ccc1Cl 193543506 IHFGLYLJXDZNGP-QMMMGPOBSA-N 229.638 1.746 0 50 BDAA C=CC(=O)N[C@@H](C1CC1)[C@@H]1CCCOC1 723752959 SKQPBMQTQMSJEX-PWSUYJOCSA-N 209.289 1.494 0 50 BDAA CCCCn1cc2c(n1)CCCNC2=O 585123061 SQDWPDXEKCCZAJ-UHFFFAOYSA-N 207.277 1.359 0 50 BDAA NC(=O)c1cc(-c2nc(C3CCC3)no2)co1 680690436 BDQDBKPSGISGLU-UHFFFAOYSA-N 233.227 1.696 0 50 BDAA CC(C)n1cc(NC(=O)CCn2cnnc2)cn1 1529152346 KGFXOISJUOWYCM-UHFFFAOYSA-N 248.290 1.084 0 50 BDAA CC(=O)Nc1ccc2nc(N)sc2c1 8615067 BRSUAKMKDAAYJX-UHFFFAOYSA-N 207.258 1.837 0 50 BDAA in-vitro CCOc1ccc(CNCCN(C)C)cc1 19823638 XWCHWEXBWHLVLN-UHFFFAOYSA-N 222.332 1.737 0 50 BDAA O=C(O)c1cc2c([nH]c1=O)[C@H]1CC[C@H]2C1 158980749 LRBPBOAICXSCIE-WDSKDSINSA-N 205.213 1.438 0 50 BDAA CC[C@H](CO)NC(=O)/C=C/c1ccccc1 1583152 HMZWQDVKGZGOKN-IDVQTMNDSA-N 219.284 1.587 0 50 BDAA Cc1cc(C)c(-c2nc(C)nn2CC(=O)O)cn1 1857700969 JCBZWMPYQDFCMC-UHFFFAOYSA-N 246.270 1.350 0 50 BDAA Cc1ccc(N2CC[C@@H](C(=O)O)C2=O)cc1 11890848 BQAYIKBVMPQAFU-SNVBAGLBSA-N 219.240 1.433 0 50 BDAA in-vitro O=C1CC(C(=O)OCc2ccccc2)C1 34750448 OPGPYIKNRCXNQY-UHFFFAOYSA-N 204.225 1.709 0 50 BDAA in-vitro Nc1nc(C2CCC(F)(F)CC2)no1 1775984158 IDQZLPYTCNIGEA-UHFFFAOYSA-N 203.192 1.945 0 50 BDAA Cc1nscc1C(=O)N1CCC[C@H]1C(=O)O 263503252 ZLJQKVUPRRYCBH-QMMMGPOBSA-N 240.284 1.141 0 50 BDAA CC(C)[C@]1(C)C[C@H]1NC(=O)c1cccc(O)n1 333692473 CSQTWDXFRHEJCG-MFKMUULPSA-N 234.299 1.952 0 50 BDAA CCCC(=O)N1CC2CC1(c1nnc(C)o1)C2 2325757721 XKTJAVMNGKFDBO-UHFFFAOYSA-N 235.287 1.626 0 50 BDAA COc1ccc(N2C(=O)CCC2=O)c(OC)c1 401161 ARGFKAVRWPWYKE-UHFFFAOYSA-N 235.239 1.357 0 50 BDAA CCOC(=O)C(=O)c1ccc(F)c(F)c1 2245439 DYIBSNLBZKOXNA-UHFFFAOYSA-N 214.167 1.711 0 50 BDAA CCCOc1ccc([C@@H]2CC(=O)NC2=O)cc1 2299489 AKUMXPMEIFGRPN-NSHDSACASA-N 233.267 1.606 0 50 BDAA Cc1ccc(-c2ccn(CC(=O)O)n2)cc1 2567210 JVTYKOFIZWQPAR-UHFFFAOYSA-N 216.240 1.943 0 50 BDAA COc1cc(C=O)c(NC(C)=O)cc1OC 4299112 PITYZXFPIHPLHV-UHFFFAOYSA-N 223.228 1.475 0 50 BDAA O=S(=O)(NCc1ccco1)N1CCCCC1 4820533 ZXLJODZUZZWRNU-UHFFFAOYSA-N 244.316 1.100 0 50 BDAA O=C(O)C12[C@H]3C=C[C@H]4C3C3[C@H]1C=C[C@H]3C42C(=O)O 101046736 LDLYJDCPHPDWMT-QFUGBFDCSA-N 244.246 1.006 0 50 BDAA COC[C@@H](C)NCCCc1c(C)n[nH]c1C 67868381 JNJHDKILKHTUJE-SECBINFHSA-N 225.336 1.584 0 50 BDAA CCOC(=O)Cn1cnc(Cl)c1Cl 160919 RFDHEBGHIJMRTI-UHFFFAOYSA-N 223.059 1.753 0 50 BDAA COC(=O)C(=O)Nc1ccc(C(F)(F)F)cc1 5719851 IJVRVXDXVCCCFC-UHFFFAOYSA-N 247.172 1.817 0 50 BDAA Nc1ncccc1CN1CC(c2ccccn2)C1 72168617 IPZYBLFSWTXZOH-UHFFFAOYSA-N 240.310 1.658 0 50 BDAA NCc1ccc(Br)nc1Cl 95761421 GQYYRNGHDVXZSK-UHFFFAOYSA-N 221.485 1.956 0 50 BDAA Cc1ccc([C@@H]2CC(=O)c3cnc(N)nc3C2)o1 95117733 TZBOBINRJQQLNY-QMMMGPOBSA-N 243.266 1.873 0 50 BDAA CC(C)(C)OC(=O)NCc1ncccn1 95630147 TXOFDWCPZCHHEE-UHFFFAOYSA-N 209.249 1.501 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CCC(CC(=N)N)CC1 96893968 YMZLZEYCGNMWHK-UHFFFAOYSA-N 241.335 1.960 0 50 BDAA CCNC(=S)NCCc1ccncc1 620637 GQXIFESLERPDCL-UHFFFAOYSA-N 209.318 1.108 0 50 BDAA Cc1cc2ncc(Cl)c(C(=O)O)c2nc1O 575438564 OLIUIAMKZJJJSD-UHFFFAOYSA-N 238.630 1.995 0 50 BDAA Cc1cc(O)nc(NCCC[C@H](C)O)n1 1348127104 ORAMYVDZIIHAPN-QMMMGPOBSA-N 211.265 1.064 0 50 BDAA Cc1cncnc1N1CCC(C2OCCO2)CC1 585118389 MNNZMTVLKDRZHV-UHFFFAOYSA-N 249.314 1.374 0 50 BDAA COC[C@]1(C(=O)Nc2cnccc2C)CCCN1 649301684 NXPWHXDRTVLCGR-ZDUSSCGKSA-N 249.314 1.097 0 50 BDAA c1cc(-c2nccn2C[C@@H]2COCCO2)ccn1 1875249459 UQEGOMTZNOHDQW-GFCCVEGCSA-N 245.282 1.361 0 50 BDAA Nc1cccc2ccc(S(=O)(=O)O)cc12 1680644 QEZZCWMQXHXAFG-UHFFFAOYSA-N 223.253 1.669 0 50 BDAA in-vitro Cc1nc(CN2C[C@H]3CCN[C@H]3C2)sc1C 722672572 ZNLLAFAKZNPJAX-MNOVXSKESA-N 237.372 1.554 0 50 BDAA O=C(O)c1ccc(CSc2nnc[nH]2)cc1 6492338 DJNSBDVLCREAQV-UHFFFAOYSA-N 235.268 1.795 0 50 BDAA in-vitro CCOC(=O)c1nc(-c2ccccn2)no1 12407271 CUWZWDHUUHHHGH-UHFFFAOYSA-N 219.200 1.308 0 50 BDAA in-vitro CN(CC1CCCCC1)C(=O)[C@@H]1COC(=O)N1 253405254 IYXRVUAMVBWUCM-JTQLQIEISA-N 240.303 1.134 0 50 BDAA Cc1nc(C(=O)O)nn1-c1ccccc1 21948246 XPBATPBRNKFEPI-UHFFFAOYSA-N 203.201 1.274 0 50 BDAA in-vitro CCOC(=O)c1c(C)[nH]c(C)c(Cl)c1=O 5350103 NLYTVOUDPCYVLL-UHFFFAOYSA-N 229.663 1.822 0 50 BDAA Cc1cccc(C(=O)N2CCC(C(=O)O)CC2)c1 5795910 ZNSUCIWHJIYYFN-UHFFFAOYSA-N 247.294 1.932 0 50 BDAA COCC(=O)N1CCC[C@@H](Nc2ccccc2)C1 12441036 PLZFJZXQKQSOAK-CYBMUJFWSA-N 248.326 1.736 0 50 BDAA CCOC(=O)c1c[nH]c2cc(F)ccc2c1=O 16697955 LDZCUWZFXKDMHH-UHFFFAOYSA-N 235.214 1.844 0 50 BDAA CC(C)(C)OC(=O)N1CC(CCCCN)C1 166792269 ARXILKDHBYZMHT-UHFFFAOYSA-N 228.336 1.982 0 50 BDAA COc1ccc2c(c1)OCC(C(=O)O)=C2 2599383 AYKKNCZWZNXBGY-UHFFFAOYSA-N 206.197 1.556 0 50 BDAA in-vitro CC(C)(C)OC(=O)NC1(CN)CCCC1 6744690 XEJPADMAPZAZEL-UHFFFAOYSA-N 214.309 1.783 0 50 BDAA in-vitro CC(C)n1[nH]cnc1=NC(=O)c1ccc(F)nc1 824012468 BPYSSHNFLXJUBT-UHFFFAOYSA-N 249.249 1.067 0 50 BDAA Cc1nc(O)c2c(n1)CN(Cc1nocc1C)C2 931310869 BCGDZHBBILSNFH-UHFFFAOYSA-N 246.270 1.303 0 50 BDAA Cc1nc2cc(-c3cnn[nH]3)cnc2[nH]1 2332239468 ZFBPQWUYPPCMDF-UHFFFAOYSA-N 200.205 1.051 0 50 BDAA C[C@@H]1CCC[C@H](C(=O)N(CC(=O)O)C2CC2)C1 237599133 ASEOQNVPPKXIDV-ZJUUUORDSA-N 239.315 1.888 0 50 BDAA O=C(O)c1cccc2c1S(=O)(=O)CCC2 216215323 WMBVCIIOSFPVMT-UHFFFAOYSA-N 226.253 1.105 0 50 BDAA C[C@@H]1C[C@@H](CNC(=O)N[C@H](C)C2CC2)CCO1 408083679 KODLPRUJGDCYGQ-MXWKQRLJSA-N 240.347 1.899 0 50 BDAA O=C(NC1CCCC1)N1CCOc2cccnc21 2325798225 XVQXKEJYWWKMKA-UHFFFAOYSA-N 247.298 1.933 0 50 BDAA COc1ccc(C=O)c(Br)c1O 57109 QPDFBPIHEDAUKK-UHFFFAOYSA-N 231.045 1.976 0 50 BDAA in-vitro C[C@@H](OCc1ccccc1)[C@H](N)C(=O)O 402724 ONOURAAVVKGJNM-SCZZXKLOSA-N 209.245 1.004 0 50 BDAA in-vitro COc1ccc(C(=O)NC2CC2)cc1OC 434009 JSYDBIFXQDRSKT-UHFFFAOYSA-N 221.256 1.596 0 50 BDAA O=C(c1cc2ccccc2[nH]1)N1CCNCC1 509902 FIVCRRVYLAXYFC-UHFFFAOYSA-N 229.283 1.213 0 50 BDAA in-vivo Cc1nc2ccccc2n1CCC(N)=O 560684 HZTUIHZIQKFSIL-UHFFFAOYSA-N 203.245 1.220 0 50 BDAA in-vitro CONC(=O)N[C@@H]1[C@H]2CCO[C@H]2C12CCCC2 246991628 TZQDFAWSKIYJHB-OPRDCNLKSA-N 240.303 1.195 0 50 BDAA Cc1cc(C(F)F)nn1[C@H](C)C(=O)O 2549558 OFPDXUOHYXDFMV-RXMQYKEDSA-N 204.176 1.775 0 50 BDAA CCNC(=O)COc1ccc(CC)cc1 4833519 RQOHJCMOXBDSST-UHFFFAOYSA-N 207.273 1.764 0 50 BDAA COc1ccc(F)cc1S(=O)(=O)NC1CC1 10301808 KPAFSCYVCKRDIB-UHFFFAOYSA-N 245.275 1.275 0 50 BDAA CCOC(=O)c1cnc(-c2ccccc2)[nH]c1=O 8619744 JSIHCFJCICVJHJ-UHFFFAOYSA-N 244.250 1.614 0 50 BDAA CNC(=O)Nc1ccc(Cn2cncn2)cc1 9875619 QOGKFYAPOHFBKG-UHFFFAOYSA-N 231.259 1.078 0 50 BDAA CN1CCN(CC(C)(C)C)C[C@@H]1CCO 20598669 VMFPXZVWNRJRJR-NSHDSACASA-N 214.353 1.031 0 50 BDAA COc1cccc2c1oc1c(=O)[nH]cnc12 113052394 KPRMKWDXGLPXIR-UHFFFAOYSA-N 216.196 1.678 0 50 BDAA COC(=O)c1ccn(COc2ccccc2)n1 32363 DEYMARZBLCTSFV-UHFFFAOYSA-N 232.239 1.706 0 50 BDAA NC[C@H]1CCN(C(=O)/C=C/c2ccccc2F)C1 328596367 JYOGZZUJWDGGLL-MVIFTORASA-N 248.301 1.646 0 50 BDAA CC(=O)c1ccc(-n2cc[n+](C)c2)cc1 1402348 PLTSZWOPGWNHBT-UHFFFAOYSA-N 201.249 1.504 0 50 BDAA Cc1ccc(N[C@@H]2C[C@H](O)[C@H](CO)O2)cc1C 3878476 AOQSVYINZVHXNI-AVGNSLFASA-N 237.299 1.184 0 50 BDAA O=C(NCc1cnn2ccccc12)c1ccno1 72130804 QLKLYJIHISBUNX-UHFFFAOYSA-N 242.238 1.252 0 50 BDAA CCOC(=O)CNc1ccc(Cl)cn1 37472716 ZZEORRWGOPDHBM-UHFFFAOYSA-N 214.652 1.710 0 50 BDAA COC(=O)c1c(N)cccc1Br 77031766 REOMFJKQWUJOMK-UHFFFAOYSA-N 230.061 1.818 0 50 BDAA in-vitro CO[C@@H]1CCCN(C(=O)CC(C)(F)F)C1 336044071 FGILFOODHXUGTC-MRVPVSSYSA-N 221.247 1.669 0 50 BDAA C[C@@]12CCN(c3cnccn3)C[C@H]1C2(F)F 292092852 YTDMPLIXMGOIAV-PSASIEDQSA-N 225.242 1.958 0 50 BDAA COC(=O)c1ccc2c(c1)[C@@H](OC)OC2=O 43214925 GOMMGBZTVSCTLX-NSHDSACASA-N 222.196 1.289 0 50 BDAA CCCc1cc(CN(C)Cc2nnc(C)o2)n[nH]1 223768863 RHPMPONECMVFPD-UHFFFAOYSA-N 249.318 1.686 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@@H](c2cnn[nH]2)C1 616612237 ZCYDEOUYLNNAPP-MRVPVSSYSA-N 238.291 1.529 0 50 BDAA O=c1[nH]cncc1-c1nc(-c2ccccc2)no1 40351430 CQACMDAQWTVDMV-UHFFFAOYSA-N 240.222 1.487 0 50 BDAA CC(C)[C@@H](NC(=O)c1cnc[nH]1)c1nccn1C 223329893 LUPCKMHZDZCJDJ-SNVBAGLBSA-N 247.302 1.270 0 50 BDAA O=C(C[C@@H]1CCOC1)N1CC(c2ccccn2)C1 426582873 RQVTZGNFUMDPKC-NSHDSACASA-N 246.310 1.434 0 50 BDAA CC(C)NC[C@H]1COc2ccccc2C1=O 96026757 KWSXPIWDXFLMQQ-JTQLQIEISA-N 219.284 1.876 0 50 BDAA Cn1cc(Br)c(Cl)cc1=O 218515094 FPAVPKYINGLQCE-UHFFFAOYSA-N 222.469 1.801 0 50 BDAA C=CC(=O)N[C@H]1CCCN2CCCC[C@H]12 863970899 YUHFAAKWLMVQFL-WDEREUQCSA-N 208.305 1.306 0 50 BDAA O=c1c(Br)ccnn1CC1CC1 255188912 MNRKJXORHCVOHV-UHFFFAOYSA-N 229.077 1.416 0 50 BDAA C[C@H](n1ccnc1-c1ccn(C)n1)C(C)(C)O 1940195088 LNOPXDZCEVMNON-VIFPVBQESA-N 234.303 1.616 0 50 BDAA COCC1(CNC(=O)c2cncs2)CCC1 282592947 HXEWXWOCTYCIBK-UHFFFAOYSA-N 240.328 1.690 0 50 BDAA COc1nc(C)cc(COC(=O)C2CC2)n1 1875298644 IEWDGMJRAKRIJS-UHFFFAOYSA-N 222.244 1.247 0 50 BDAA CC(C)(C)[C@H](N)[C@@]1(O)CCCSC1 958528098 JLMOTGUMWHNTMY-WCBMZHEXSA-N 203.351 1.618 0 50 BDAA C=CC(=O)N1CCC[C@@H]1[C@@H]1CCCOC1 820436654 FZJQWXOGKXXWIQ-GHMZBOCLSA-N 209.289 1.590 0 50 BDAA NC(=O)Cn1ccnc1-c1cccc(F)c1 1875242444 TXJCIHQSFZIELT-UHFFFAOYSA-N 219.219 1.175 0 50 BDAA c1ccc([C@H]2COC[C@H]3CNCCN23)cc1 1800414353 OMZPGCARNKKSLH-CHWSQXEVSA-N 218.300 1.032 0 50 BDAA C[C@H]1c2c(F)cccc2CCN1C(=O)CN 225464151 HNTLSOWTKCODJG-QMMMGPOBSA-N 222.263 1.230 0 50 BDAA CN(C1CCC(F)(F)CC1)S(C)(=O)=O 334307013 DDGSEYZPHJANBH-UHFFFAOYSA-N 227.276 1.456 0 50 BDAA CNC(=O)c1cc(Cl)cc(Cl)n1 238337568 IJWIURVNWMGRII-UHFFFAOYSA-N 205.044 1.748 0 50 BDAA CCCC[S@@](=O)C[C@@H](COC)OC(C)=O 5707972 PELWSXJKDOEKTO-BMIGLBTASA-N 236.333 1.113 0 50 BDAA O=C(O)c1ccc([C@H]2CCCNC2)cc1 12649131 CBQKKABCNQVVOP-NSHDSACASA-N 205.257 1.852 0 50 BDAA in-vitro O=C1CCC(=O)N1CN1CCc2ccccc2C1 19375388 FTMAYTLLZJHDEK-UHFFFAOYSA-N 244.294 1.151 0 50 BDAA Cc1nn(-c2ccccc2)c(C)c1CN 333413 OBCGZRPPRQGJNF-UHFFFAOYSA-N 201.273 1.948 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CCC[C@H]1CCN 2527459 VCYKQOGWPICUKV-VIFPVBQESA-N 214.309 1.735 0 50 BDAA in-vitro COc1ccc(-c2n[nH]c(=S)n2N)cc1 3886218 WNMOXHUUEHEKLB-UHFFFAOYSA-N 222.273 1.330 0 50 BDAA in-vitro Cc1cncc(N2CCC(C(=O)O)CC2)n1 12370607 MBDLISJDSPPRMR-UHFFFAOYSA-N 221.260 1.086 0 50 BDAA in-vitro COC(=O)[C@@H](CN)Cc1ccc(C)cc1 20579344 VPUKVVPIACLWAQ-LLVKDONJSA-N 207.273 1.285 0 50 BDAA in-vitro COCc1noc(-c2cccc3nc(O)[nH]c23)n1 904534064 VWVMITBLJAVZCG-UHFFFAOYSA-N 246.226 1.465 0 50 BDAA C[C@@]1(C(=O)N2CCC[C@H]2CC(=O)O)CC1(F)F 263216785 OFXFOHQEIMEQMB-XVKPBYJWSA-N 247.241 1.497 0 50 BDAA C[C@@H]1CN(Cc2ccncc2F)CCC1=O 334555335 UVRFFGUXESSJKX-SECBINFHSA-N 222.263 1.632 0 50 BDAA O[C@H]1CCCN(CC2CC(F)(F)C2)CC1 334581182 XVMNAWWHNBRSKS-JTQLQIEISA-N 219.275 1.879 0 50 BDAA Fc1ccc(=NCC2=CCOCC2)[nH]c1 335581573 YLJJQDZELAFPAR-UHFFFAOYSA-N 208.236 1.401 0 50 BDAA O=C(c1n[nH]c2ccc(O)cc12)N1CCCC1 2325805140 SJDPWMPQHBJEGW-UHFFFAOYSA-N 231.255 1.505 0 50 BDAA CCCC(=O)Nc1cnc(N(C)C)nc1 125387011 HWRNCPADSMVYBD-UHFFFAOYSA-N 208.265 1.281 0 50 BDAA C[n+]1ccc2c(c1)ncn2Cc1ccccc1 444755 IOETXJGCBUECAB-UHFFFAOYSA-N 224.287 1.909 0 50 BDAA COc1cccc2cc(NC(C)=O)c(=O)oc12 447992 XWXIFNUZFSEBGW-UHFFFAOYSA-N 233.223 1.760 0 50 BDAA NC(=S)Nc1ccccc1OC(F)F 1392932 OSYOJFHAAGZRNS-UHFFFAOYSA-N 218.228 1.944 0 50 BDAA O=C(NCCNC(=O)c1ccco1)c1ccco1 2274513 IBVXYNNDKRCJFW-UHFFFAOYSA-N 248.238 1.032 0 50 BDAA CCOC(=O)Cc1nc2ccccc2o1 2486690 PEUNWNPBUTVGSI-UHFFFAOYSA-N 205.213 1.933 0 50 BDAA CCCn1nccc1Nc1ncc(OC)cn1 2356136572 ZUUCTDIMVZEBPP-UHFFFAOYSA-N 233.275 1.835 0 50 BDAA CN(C)CCCNC[C@H]1COC2(CCCC2)O1 4184644 OPZKYVKFRACHIC-LBPRGKRZSA-N 242.363 1.213 0 50 BDAA CCc1cc(N2CC[C@H](C)[C@@H]2C(=O)O)ncn1 226881889 LWYXWZYDODSFLG-GZMMTYOYSA-N 235.287 1.338 0 50 BDAA O=C(NC1=NCCS1)[C@@H]1[C@H]2[C@H]3CC[C@@H](C3)[C@H]21 247687256 SGPUHXRNWDVOLY-RXKWGBCNSA-N 236.340 1.498 0 50 BDAA Cc1ccccc1C(=O)N1CC[C@H]1C(=O)O 211568299 HLJDWDRPPHMWQB-JTQLQIEISA-N 219.240 1.294 0 50 BDAA COc1ccc(OC)c(CNC[C@H](C)O)c1 3882474 KXWPNTWPSSTMTJ-VIFPVBQESA-N 225.288 1.174 0 50 BDAA N[C@@H](CC(=O)O)Cc1c[nH]c2ccccc12 4521117 DUVVFMLAHWNDJD-SECBINFHSA-N 218.256 1.512 0 50 BDAA biogenic c1cc(-c2nn3cnnc3s2)ccn1 4665004 FQKNQLXEVVARGP-UHFFFAOYSA-N 203.230 1.248 0 50 BDAA Cn1ccc(NC(=S)NCc2ccccn2)n1 6079741 CYIAHAJWFHTJQS-UHFFFAOYSA-N 247.327 1.302 0 50 BDAA CS[C@@H](C)C(=O)N1C[C@H](C)O[C@H](C)C1 180721557 KTZBCJMDJLAIPY-YIZRAAEISA-N 217.334 1.374 0 50 BDAA O=C(NCCc1ccc2c[nH]nc2c1)NC1CC1 340629332 WOVVTVTXIIMVJI-UHFFFAOYSA-N 244.298 1.567 0 50 BDAA COc1ccccc1[C@](C)(O)c1ncc[nH]1 328579484 KRIYJBMOHCJFNZ-LBPRGKRZSA-N 218.256 1.674 0 50 BDAA Cc1ccccc1/C=C/C(=O)N(C)[C@@H]1CCNC1 179053991 GUHDTDOVVAUIHT-HSBSLETESA-N 244.338 1.829 0 50 BDAA Cc1cc(-c2cc(N3CCCC3)nc(N)n2)n[nH]1 426641536 MZKSICXINWJMJO-UHFFFAOYSA-N 244.302 1.358 0 50 BDAA CC(C)(C)OC(=O)N1CCC[C@]2(CCNC2)C1 40449991 ISIJQEHRDSCQIU-CYBMUJFWSA-N 240.347 1.997 0 50 BDAA in-vitro COC(=O)[C@@]12C[C@H]3C[C@@H](C1)[C@H](N)[C@H](C3)C2 231916481 IXBLQWDWMIYKKE-DANLNYFGSA-N 209.289 1.313 0 50 BDAA NCC1CCN(Cc2ccccc2F)CC1 11889000 XLZQDRZYOJNNLZ-UHFFFAOYSA-N 222.307 1.996 0 50 BDAA O=S(=O)(c1cc(F)ccc1F)[C@H]1CCOC1 585136296 AAAYCLLPVKQNNI-QMMMGPOBSA-N 248.250 1.527 0 50 BDAA Cc1ccc2n[nH]cc2c1[C@@H]1CCN[C@@H](CN)C1 757210048 HTIRUOIHYRTFRP-GHMZBOCLSA-N 244.342 1.666 0 50 BDAA CC(C)N1CCN(Cc2ccncc2)CC1 19448019 LEOXLXLUNLYNGK-UHFFFAOYSA-N 219.332 1.608 0 50 BDAA Cc1cc(C(=O)N[C@H]2C[C@H]3OCC[C@@H]23)c(C)n1C 1565510800 JWWOZPXICNESIE-WCFLWFBJSA-N 248.326 1.549 0 50 BDAA CCC1(O)CN(c2ncc(Cl)cn2)C1 168082068 MJYYNPPKETWWMJ-UHFFFAOYSA-N 213.668 1.091 0 50 BDAA C[C@@H]1OCCC[C@H]1C(=O)N1CCc2ccncc21 276918891 YLPLBCAAMHHARM-CMPLNLGQSA-N 246.310 1.786 0 50 BDAA CC(C)C[C@@]1(CO)CCCN1Cc1cc[nH]n1 188036310 VFLKSEIXNVVQNI-CYBMUJFWSA-N 237.347 1.783 0 50 BDAA C/C=C1\[C@H]2C=C(C)C[C@@]1(N)c1ccc(=O)[nH]c1C2 100004253 ZRJBHWIHUMBLCN-HZRLMBICSA-N 242.322 1.998 0 50 BDAA biogenic,investigational C=CC(=O)N1CCC[C@@H]1[C@H]1CCCOC1 820436663 FZJQWXOGKXXWIQ-WDEREUQCSA-N 209.289 1.590 0 50 BDAA NC(=O)[C@@H]1C[C@@H](F)CN1CC=Cc1ccccc1 1857529068 MHXJLKLKOKTPIA-OLZOCXBDSA-N 248.301 1.598 0 50 BDAA CC(C)C[N@@]1C[C@@H]1C(=O)NCc1ccccc1 1857666537 ZUFUDKQKYLXYMI-CJNGLKHVSA-N 232.327 1.643 0 50 BDAA Cn1c(S)nnc1COc1ccccc1 257104 ILRFPLXLFVASAY-UHFFFAOYSA-N 221.285 1.683 0 50 BDAA in-vitro CC(C)[C@H](C(N)=O)n1cc(Br)cn1 306529076 BZTNFOMGBZQRSL-SSDOTTSWSA-N 246.108 1.328 0 50 BDAA CCOCCOC[C@H](O)CNc1ccccc1 2971845 RGZMPEVBYDPYFI-CYBMUJFWSA-N 239.315 1.513 0 50 BDAA Cc1csc(CN(C[C@H](O)CO)C(C)C)n1 421008734 ZLHAWAKRAMULCC-JTQLQIEISA-N 244.360 1.015 0 50 BDAA CC[C@@H](O)CNCc1cccc(OC)c1F 229979497 VPZPWWUFRVDWPZ-SNVBAGLBSA-N 227.279 1.695 0 50 BDAA Cc1nc(CN(C)C(=O)c2cncs2)no1 330548395 LNUBTNOIWSAWAI-UHFFFAOYSA-N 238.272 1.107 0 50 BDAA Cc1ccc(SCc2cc(=O)[nH]c(N)n2)cc1 30714376 ITRVQJAEGVOEDT-UHFFFAOYSA-N 247.323 1.953 0 50 BDAA in-vitro CC(=O)c1cnc(NCCc2ncc[nH]2)nc1C 1772705155 XEVSISRBAMWCJM-UHFFFAOYSA-N 245.286 1.365 0 50 BDAA Cc1nc(N)[nH]c(=O)c1Cc1ccc(Cl)cc1 5625802 GIXYXVRCVFSEGX-UHFFFAOYSA-N 249.701 1.905 0 50 BDAA CCOC(=O)C(=O)c1cccnc1Cl 12359617 ZTIMVJIGNBYGJG-UHFFFAOYSA-N 213.620 1.481 0 50 BDAA Cc1ccc(Cn2cccc(N)c2=O)cc1 13495688 QZMXBBITTHBLIG-UHFFFAOYSA-N 214.268 1.787 0 50 BDAA Cc1ccc(CNCCN2CCOCC2)s1 19871976 QLPXWCTWAPSXTI-UHFFFAOYSA-N 240.372 1.478 0 50 BDAA CSCC[C@@H](N)C(=O)N(C)CC(F)(F)F 157176425 WAYLEBXUWVIUGZ-ZCFIWIBFSA-N 244.282 1.088 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@H]2CC[C@H](N)C[C@H]2C1 250590958 LLTJKZQPTQJCDC-DCAQKATOSA-N 240.347 1.981 0 50 BDAA in-vitro COc1ccc(-n2cccn2)cc1C=O 1857778732 VGEUBNLLLLQXCW-UHFFFAOYSA-N 202.213 1.693 0 50 BDAA OCCCSCCNc1ccc(F)cn1 225484933 KKUMGMYMISJZFC-UHFFFAOYSA-N 230.308 1.748 0 50 BDAA CN(C)CC(=O)Nc1ccc(F)cc1F 14218199 XQWPLAJSNIDBJK-UHFFFAOYSA-N 214.215 1.465 0 50 BDAA O=C1NCC[C@@H]1SCCC(F)(F)F 308423735 VDVQPAWAVTWZBI-YFKPBYRVSA-N 213.224 1.561 0 50 BDAA CC(C)c1cc(NCc2c[nH]nn2)ncn1 309609264 ZLSQRCFZLGIIED-UHFFFAOYSA-N 218.264 1.330 0 50 BDAA CC(C)n1ccc(C(=O)N2C[C@@H](O)C3(CC3)C2)n1 334595670 JHVNJRNZRGKNFT-LLVKDONJSA-N 249.314 1.061 0 50 BDAA Cc1cncc(NC(=O)[C@@H](N)C(F)(F)F)c1 335659706 WORDWCTUTJZHRA-SSDOTTSWSA-N 233.193 1.218 0 50 BDAA O=c1c2ccccc2ncn1Cc1cccnc1 5511315 NDSMZKSVISIQON-UHFFFAOYSA-N 237.262 1.840 0 50 BDAA Cc1nc(C)c(C(=O)N[C@H]2COC[C@H]2C)c(C)n1 2325763305 ZFOLFSLLDVMLQL-HQJQHLMTSA-N 249.314 1.167 0 50 BDAA Cc1cccc(C[C@H](CC(=O)O)C(=O)O)c1 249046 OHQFGTDAUDLCBG-SNVBAGLBSA-N 222.240 1.713 0 50 BDAA in-vitro COc1ccc(-c2cn(CC(N)=O)cn2)cc1 273444 SVIYLSGUNJSPJV-UHFFFAOYSA-N 231.255 1.044 0 50 BDAA COc1ccc(NC(=O)c2cnccn2)cc1 496771 WTFSGNHQWBVVTN-UHFFFAOYSA-N 229.239 1.738 0 50 BDAA O=C(O)c1ccc(Br)cc1C(=O)O 1571173 AZXKGUVDIORSED-UHFFFAOYSA-N 245.028 1.846 0 50 BDAA in-vitro Nc1nc(C(F)(F)F)nc(C(F)(F)F)n1 2011624 MLTSCNFRXRHAMN-UHFFFAOYSA-N 232.087 1.491 0 50 BDAA O=S(=O)(O)[C@H](O)c1cccc2ccccc12 2163989 DSGWTKWZXFRFFX-NSHDSACASA-N 238.264 1.719 0 50 BDAA COC(=O)CCC(=O)N[C@@H](C)c1ccccc1 2495408 ZAGVLWOMVMLESB-JTQLQIEISA-N 235.283 1.817 0 50 BDAA Cn1ccnc1-c1nccn1CCc1cn[nH]c1 2356143458 IPAXFXCQBXIGAH-UHFFFAOYSA-N 242.286 1.249 0 50 BDAA Cc1ccccc1N1CC[C@@H](C(=O)O)C1=O 6504719 VAGVPHQLRWQBBN-SECBINFHSA-N 219.240 1.433 0 50 BDAA Cc1nc2cc(N)ccc2n1CCCO 6681878 JHZTYPZGMYRVER-UHFFFAOYSA-N 205.261 1.309 0 50 BDAA CN(C)CCCNCCc1ccccc1 10435617 GRFCTUZSPFNFDP-UHFFFAOYSA-N 206.333 1.770 0 50 BDAA NC1CCN(c2nc3ccccc3o2)CC1 22637914 FOWDTAQZXGMBMF-UHFFFAOYSA-N 217.272 1.755 0 50 BDAA O=Cc1ccc(N2CCOCC2)c(F)c1 4245479 RYBHUGMTHMMHKH-UHFFFAOYSA-N 209.220 1.475 0 50 BDAA in-vitro COC[C@H]1CN(Cc2ncc[nH]2)CC(C)(C)O1 284529592 KTZSVAXCJUOOQY-SNVBAGLBSA-N 239.319 1.036 0 50 BDAA CC[C@H](SC)C(=O)Nc1c[nH]c(C(N)=O)c1 438192933 RRMXDJFCVXWASJ-QMMMGPOBSA-N 241.316 1.194 0 50 BDAA Cn1ccnc1NC(=O)[C@H]1CCC(F)(F)C1 335202241 PAVHICUHAPWRSX-ZETCQYMHSA-N 229.230 1.794 0 50 BDAA CCN(CCC(=O)O)C(=O)[C@]1(C)CC1(F)F 263265126 VHEHHQQSTKDMCG-VIFPVBQESA-N 235.230 1.355 0 50 BDAA O=C(c1ccc(F)cc1)N1[C@H]2COC[C@H]1C2 336254484 NFIICISEYKYBDP-GHMZBOCLSA-N 221.231 1.439 0 50 BDAA O=C([C@@H]1CCC[C@H](O)C1)N1CCC=C(F)C1 336503946 RBZRERARVXVGMX-KOLCDFICSA-N 227.279 1.623 0 50 BDAA COC(=O)CC[C@H](CC(=O)OC)C(C)C 43762587 BLYIVWMFMHRRRD-SECBINFHSA-N 216.277 1.775 0 50 BDAA CCN(CC)c1cc(-c2cnn(C)c2)nc(N)n1 426489410 UTKRRNWIBLMCHQ-UHFFFAOYSA-N 246.318 1.306 0 50 BDAA CO[C@H]1CCN(C(=O)c2ncccc2C)C1 336457663 AFSOYSQCBPCBBV-JTQLQIEISA-N 220.272 1.251 0 50 BDAA O[C@H]1[C@H]2CC=CC[C@@H]2[C@@H](O)[C@@H]2CC=CC[C@H]12 247707110 FXTUOZRVNGJWKI-ARFNZGECSA-N 220.312 1.887 0 50 BDAA CCOC(=O)c1cccc(-n2cnnc2O)c1 575442427 NIXRZXGYCOFXIV-UHFFFAOYSA-N 233.227 1.150 0 50 BDAA CC(C)C[C@@H]1COCCN1CCCC(=O)O 116402517 LXFNQUVPLYLUPX-LLVKDONJSA-N 229.320 1.598 0 50 BDAA COc1cc(Cl)c(CO)nc1Cl 66054394 HUUSBVJXKQZGCP-UHFFFAOYSA-N 208.044 1.889 0 50 BDAA in-vitro C=CC(=O)NC[C@H]1CCC[C@]2(CCOC2)O1 1776006824 WPFTVJYGYCIOKE-ZYHUDNBSSA-N 225.288 1.017 0 50 BDAA CN[C@@H]1CCCN(C2Cc3ccccc3C2)C1 53201758 AABMYFLDDQNUME-CQSZACIVSA-N 230.355 1.838 0 50 BDAA C[C@@H](O)c1cccnc1Br 38866734 FLTIQQANTYJKSL-RXMQYKEDSA-N 202.051 1.897 0 50 BDAA in-vitro COC(=O)[C@H](NCc1sccc1C)[C@H](C)O 170608747 UNABMBVEAJTLMJ-WCBMZHEXSA-N 243.328 1.069 0 50 BDAA C[C@H]1CC[C@H](CSc2nnc(N)s2)O1 170607699 JTDRLCVAQCSGGH-NTSWFWBYSA-N 231.346 1.780 0 50 BDAA Nc1cc(-n2cccn2)ccc1C(=O)O 42684264 MCADMJGMKMNLIE-UHFFFAOYSA-N 203.201 1.153 0 50 BDAA in-vitro CN(C[C@H]1CCCO1)C1CSCCSC1 1506414191 WQTXPONDBUWQBT-LLVKDONJSA-N 247.429 1.946 0 50 BDAA CC(C)CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 100105112 SQUPUUGLTAUWET-NAKRPEOUSA-N 219.284 1.450 0 50 BDAA in-vitro Cn1nccc1CNc1nnc(C2CC2)o1 134430351 XDESJXIHHVZSOH-UHFFFAOYSA-N 219.248 1.293 0 50 BDAA C=CC(=O)Nc1cnc2c(c1)COCC2 1120461000 VFSTZGBSKDCMMW-UHFFFAOYSA-N 204.229 1.279 0 50 BDAA COc1cc(Br)cnc1OC 35270323 VSXDRIVAPWWONE-UHFFFAOYSA-N 218.050 1.861 0 50 BDAA in-vitro CC[C@]12C[C@H]1CN(C(=O)CCCn1cccn1)C2 1772806837 KOSHDHISSXGMMQ-GXTWGEPZSA-N 247.342 1.922 0 50 BDAA CCOc1ccccc1NC(=O)CN(C)C 14218174 FAEPZTUAVXWGIX-UHFFFAOYSA-N 222.288 1.585 0 50 BDAA C[C@@H]1CCCC[C@H]1NC(=O)[C@@H]1CCCO1 16602946 UUUXGYBRRMHDAO-MXWKQRLJSA-N 211.305 1.860 0 50 BDAA O=C(Cc1ccccc1)OCCN1CCOCC1 19883675 SSRZXBPBSHNGDL-UHFFFAOYSA-N 249.310 1.105 0 50 BDAA O=C(O)c1cn[nH]c1-c1ccccc1F 8700073 FWGJQQSTZGBXSI-UHFFFAOYSA-N 206.176 1.914 0 50 BDAA in-vitro CC[C@@H](C)c1nnc2n1C[C@@H](C(=O)OC)CC2 601045268 UTEROSLEDCBSTE-BDAKNGLRSA-N 237.303 1.527 0 50 BDAA CCOC(=O)C[C@@H](N)c1ccc(OC)cc1 140754 UFUNPGDQFVGWDX-LLVKDONJSA-N 223.272 1.648 0 50 BDAA in-vitro O=C(C[C@@H]1C[C@H]2CC[C@H]1C2)NCCn1ccnn1 584908512 XUQDHCKDJDJSCE-SRVKXCTJSA-N 248.330 1.221 0 50 BDAA O=C(Nc1cncc(Cl)c1)N1CC(CO)C1 932119004 JDNXFHWTDNSUAD-UHFFFAOYSA-N 241.678 1.191 0 50 BDAA CCC[C@@H]1NC(=O)NC(C)=C1C(=O)OCC 162414 PEBUHSRIKMOEDR-QMMMGPOBSA-N 226.276 1.305 0 50 BDAA Cn1nccc1C(=O)NCc1cccs1 1019104 KZOMSPKSWBGZMC-UHFFFAOYSA-N 221.285 1.412 0 50 BDAA CCOC(=O)[C@@H](CCC(C)=O)C(C)=O 2170400 FSXQBIOXTYIIDI-VIFPVBQESA-N 200.234 1.124 0 50 BDAA CCOC(=O)[C@@]1(Cc2cccnc2)CCCNC1 2513086 TZWRROFYPCCRQC-CQSZACIVSA-N 248.326 1.557 0 50 BDAA O=C(c1ccc(Cl)s1)N1CCOCC1 2872800 MNGWDKFCAWGETD-UHFFFAOYSA-N 231.704 1.874 0 50 BDAA CNC(=O)C(=O)Nc1ccc(OC)c(Cl)c1 2900432 FEHCLGLSFWDFPE-UHFFFAOYSA-N 242.662 1.033 0 50 BDAA Cc1ccc(CN2CCC[C@H](C(N)=O)C2)cc1 4988872 LHRVCONLTQHNBG-ZDUSSCGKSA-N 232.327 1.692 0 50 BDAA Cc1cc(C)n(C(=N)NC(=O)c2ccccc2)n1 6484642 KDTSAMCTLHBETH-UHFFFAOYSA-N 242.282 1.713 0 50 BDAA CCNCCOc1c(OC)cccc1OC 6728676 BGPYYBGNEPKQLH-UHFFFAOYSA-N 225.288 1.692 0 50 BDAA CC(=O)c1ccc(CS(C)(=O)=O)cc1 107839534 MLDVELMUBAXDJC-UHFFFAOYSA-N 212.270 1.434 0 50 BDAA O=C1CC23CC=CCC2(CC=CC3)[C@H]1O 101036907 DJKSCLDWVPXKEC-HIFPTAJRSA-N 204.269 1.993 0 50 BDAA CCN(CC)CCC[C@@H](C)n1cnnc1 65532229 YTKPMDJIRVIDPE-LLVKDONJSA-N 210.325 1.961 0 50 BDAA C[C@@]1(NC(=O)CCc2ccco2)CCCOC1 330624152 FVRMLGNUTFTNAQ-CYBMUJFWSA-N 237.299 1.898 0 50 BDAA C[C@@H]1C[C@H]1NC(=O)NCC1(C(=O)O)CCCC1 137911193 WAGDHUSXNVTRGJ-RKDXNWHRSA-N 240.303 1.339 0 50 BDAA O=C1N=CN=C2CCN(Cc3ccccc3)C[C@H]12 39698265 UUBYONJHDUREIJ-LBPRGKRZSA-N 241.294 1.518 0 50 BDAA NC(=O)Cn1ccnc1-c1ccc2occc2c1 71735765 GIWSJQRRQPGLCH-UHFFFAOYSA-N 241.250 1.782 0 50 BDAA c1csc(-c2ncn(C[C@H]3CCCO3)n2)n1 329767889 DIFFBLSVMBUIAP-MRVPVSSYSA-N 236.300 1.581 0 50 BDAA COc1ccc(CN(C)CCN(C)C)cc1O 22585275 SRGDCQDYDQLZBH-UHFFFAOYSA-N 238.331 1.394 0 50 BDAA COc1cc(NC(=S)NN)ccc1Cl 32919229 AZLKOEOOMMWZQM-UHFFFAOYSA-N 231.708 1.509 0 50 BDAA COCCNCc1c[nH]c2ccc(OC)cc12 30714480 ITPPSPYMRPRVTM-UHFFFAOYSA-N 234.299 1.913 0 50 BDAA biogenic O=C(O)c1nc(Br)n2ccccc12 40448949 VPWMZWDPDKBVGR-UHFFFAOYSA-N 241.044 1.795 0 50 BDAA in-vitro NCC1(CO)CCN(Cc2ccccc2)CC1 72233407 HYQLLESNZAWFCJ-UHFFFAOYSA-N 234.343 1.220 0 50 BDAA CN(CC(F)F)C(=O)Nc1ccncn1 334207110 KZZCXBISZGCIFF-UHFFFAOYSA-N 216.191 1.205 0 50 BDAA CCCCCC[C@H](O)CN(CC)CCO 240934471 JCINBNKBNVPKNP-LBPRGKRZSA-N 217.353 1.632 0 50 BDAA CCOc1cncc(NC[C@@H](C)C[C@@H](C)O)n1 242183856 XCMJGPSWNJXBEE-VHSXEESVSA-N 239.319 1.694 0 50 BDAA CC[C@@H]1C[C@H]1NC(=O)N1CC[C@](C)(C(=O)O)C1 263428652 YKRCHGHYTMYENN-LNLATYFQSA-N 240.303 1.291 0 50 BDAA CC[C@H]1CN(c2nccc(N)n2)CCN1C(C)C 96149811 RXFOOUYSRLLKTC-NSHDSACASA-N 249.362 1.368 0 50 BDAA O=c1[nH]c(Br)cnc1NC1CCC1 142590118 NXOFMUWKLAGRLV-UHFFFAOYSA-N 244.092 1.497 0 50 BDAA O[C@H]1[C@@H]([C@]2(O)C[C@H]3C=C[C@H]2C3)[C@H]2C=C[C@H]1C2 257358089 RNNSANMXTHYXNA-WGSKYGEUSA-N 218.296 1.497 0 50 BDAA O=C(C[C@H]1C=CCC1)N1[C@H]2CC[C@@H]1[C@@H]1CNC[C@@H]12 534591668 YTBODJXIPLPHFJ-PDWCTOEPSA-N 246.354 1.552 0 50 BDAA COCC1(C(=O)N[C@@H](C)c2ccc(C)nc2)CC1 670452438 LEBWRDFZNYLWKN-NSHDSACASA-N 248.326 1.994 0 50 BDAA Cc1ccc2n[nH]cc2c1[C@@H]1NC[C@@H](N)C[C@@H]1C 757208754 DAXRXQLVNFBKKN-PKFCDNJMSA-N 244.342 1.869 0 50 BDAA N[C@@H](C1CCCC1)C1(O)CC(CF)(CF)C1 958527684 DPSWISQTIQTWJL-JTQLQIEISA-N 233.302 1.954 0 50 BDAA Brc1cnn([C@@H]2CCOC2)c1 69624550 DUCXLVIAUPCYIC-SSDOTTSWSA-N 217.066 1.607 0 50 BDAA in-vitro C[C@H]1CCCN(CC(=O)N2CCC[C@@H](C)C2)C1 243446685 NEZMQXBGNRZNFF-QWHCGFSZSA-N 238.375 1.977 0 50 BDAA CC(C)CN1CCC([C@H]2CCNC2)CC1 71764597 BJCUQARVSLNCJT-ZDUSSCGKSA-N 210.365 1.964 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2NCCC[C@@H]21 91302528 FDFLOMHRKLYFOT-BDAKNGLRSA-N 212.293 1.358 0 50 BDAA in-vitro CC[C@H]1CC[C@@H](C(=O)Nc2cnns2)O1 276453852 CAHYJFGEBXSGKB-BQBZGAKWSA-N 227.289 1.434 0 50 BDAA Cc1ccc(NC(=O)NC[C@@H](C)O)c(F)c1 191779413 JTKVTNNJNHMCJA-MRVPVSSYSA-N 226.251 1.636 0 50 BDAA C[C@H](O)CS(=O)(=O)c1ccc2c(c1)CCC2 193168590 GSTJYUFTVCADIX-VIFPVBQESA-N 240.324 1.330 0 50 BDAA CCN1CCCC[C@@H]1CN=c1ccc(F)n[nH]1 585092865 QYUFVDJURHBRLN-SNVBAGLBSA-N 238.310 1.324 0 50 BDAA Cc1cccc(NC(=O)NN2CCC[C@@H]2CO)c1 585118765 BAPYMZIMEIYIQF-GFCCVEGCSA-N 249.314 1.488 0 50 BDAA CC[C@](C)(NC(=O)c1ccncc1)C(=O)O 86796487 YHHQZZXLYZQDMU-NSHDSACASA-N 222.244 1.065 0 50 BDAA CC(C)c1nn(C)cc1-c1nc2ncccn2n1 1616036822 YURQDIQYPSLZMZ-UHFFFAOYSA-N 242.286 1.648 0 50 BDAA COc1ccc(CCC(=O)C(C)(C)O)cc1 3097744 VJHFVKOUIXVKTH-UHFFFAOYSA-N 222.284 1.968 0 50 BDAA Cc1ccc(C)c(CNCC2(O)CCOCC2)c1 112717083 MTBXIAFNLSVNFS-UHFFFAOYSA-N 249.354 1.935 0 50 BDAA O=C(CO)N[C@H]1CCCc2c(F)cccc21 334525335 ILCBAXSLVXJTEN-NSHDSACASA-N 223.247 1.312 0 50 BDAA Cn1ccc(I)n1 12370361 SITJXRWLFQGWCB-UHFFFAOYSA-N 208.002 1.025 0 50 BDAA in-vitro CCn1c(NCCO)nc2ccccc21 12631501 QHZCFFWOJSZWPD-UHFFFAOYSA-N 205.261 1.460 0 50 BDAA in-vitro c1cncc(-c2noc([C@@H]3CCCN3)n2)c1 19089621 GSELZSLDFVXXLZ-VIFPVBQESA-N 216.244 1.556 0 50 BDAA O=Cc1ccccc1OCCCN1CCOCC1 19201454 BDGADLKNLKXJNY-UHFFFAOYSA-N 249.310 1.600 0 50 BDAA CCCC(=O)OCc1nc2cncnc2[nH]1 225689886 CWDAIYGALHKULR-UHFFFAOYSA-N 220.232 1.196 0 50 BDAA C[C@H](O)c1cn(Cc2ccc3c(c2)CCC3)nn1 163402207 RCDPZNMSBBEQFK-JTQLQIEISA-N 243.310 1.868 0 50 BDAA COCC(C)(C)c1noc(-c2coc(C)n2)n1 952876329 MRMHVFQFLDRDRX-UHFFFAOYSA-N 237.259 1.957 0 50 BDAA CC[C@@H](C(=O)NOC1CCC1)n1cccn1 1875294028 LEWCXOCRTOYAEX-JTQLQIEISA-N 223.276 1.435 0 50 BDAA C=CC(=O)N[C@H]1C(=O)SC12CCCCC2 1776005927 QFQULJVPHVIJHG-VIFPVBQESA-N 225.313 1.634 0 50 BDAA C[C@H](NC[C@H]1CN2CCC[C@H]2CO1)C(C)(C)C 252511755 KIRVRSRUXYZZDN-AVGNSLFASA-N 240.391 1.874 0 50 BDAA C[C@@H](C(=O)O)N(C(=O)c1ccsc1)C1CC1 261583799 PFDUQIBOMJQTBP-ZETCQYMHSA-N 239.296 1.826 0 50 BDAA CC1=NN(C(=O)C(C)C)[C@@](O)(C(F)(F)F)C1 108343 OAYOZAPGZYQDSW-QMMMGPOBSA-N 238.209 1.502 0 50 BDAA c1ccc2nc3c(nc2c1)Nn1cnnc1S3 111714 BYFVEDJXQHTOGB-UHFFFAOYSA-N 242.267 1.561 0 50 BDAA COc1ccc(C)cc1S(=O)(=O)NC(C)C 583241 MVLUNXDJALLNCB-UHFFFAOYSA-N 243.328 1.690 0 50 BDAA NS(=O)(=O)c1ccccc1C(F)(F)F 2584327 AFFPZJFLSDVZBV-UHFFFAOYSA-N 225.191 1.353 0 50 BDAA biogenic,in-vitro CN1C[C@@H](n2ccnc2-c2ncc[nH]2)CCC1=O 2356154106 IHACRZWEEOWLSZ-VIFPVBQESA-N 245.286 1.067 0 50 BDAA COc1ccc(CNC(=O)c2ccnn2C)cc1 2738530 MFTIJKQEERCFMK-UHFFFAOYSA-N 245.282 1.359 0 50 BDAA CCOC(=O)c1c(C)nc(C)c(C=O)c1C 3132240 CVHRYOCKFVWTDE-UHFFFAOYSA-N 221.256 1.996 0 50 BDAA Cn1nccc1CCNc1ccc(F)cn1 225558945 UDCFGPZRLNRRRD-UHFFFAOYSA-N 220.251 1.609 0 50 BDAA O=C(NC[C@H]1CCCO1)OC[C@H]1CCCO1 225832384 BJLWGFPRUWJSPA-NXEZZACHSA-N 229.276 1.071 0 50 BDAA C[C@@H](CCCN)NC(=O)NC[C@@H]1CC=CCC1 417302198 QQHXKMQMLGGFQB-NWDGAFQWSA-N 239.363 1.769 0 50 BDAA OCC[C@H]1CCC[C@@H]1NCC1(O)CCC1 308908861 RCSJSALHZMOMRY-MNOVXSKESA-N 213.321 1.042 0 50 BDAA Fc1ccc2c(c1)COC21CCNCC1 114483872 QAEQUICBVZIZRS-UHFFFAOYSA-N 207.248 1.935 0 50 BDAA COCC(C)(C)N(C)C(=O)c1csc(O)n1 330693556 YMIJTDMYJSXAPZ-UHFFFAOYSA-N 244.316 1.346 0 50 BDAA Cc1nn(C)cc1C(=O)NCc1ccccc1 1000048 MBPFTJHGIHHHRA-UHFFFAOYSA-N 229.283 1.659 0 50 BDAA O=C1N(C2CC2)C(=S)NC12CCCCC2 2538935 KYRIFJPFGUVNIP-UHFFFAOYSA-N 224.329 1.568 0 50 BDAA COC(=O)/C=C/c1ccc(-n2cncn2)cc1 4108576 DBMMXTVBUNQBRV-QPJJXVBHSA-N 229.239 1.454 0 50 BDAA Cn1ccc(CN[C@@H]2CCCC[C@@H]2CN)n1 124702792 DWWJRXIYRTUOAW-ZYHUDNBSSA-N 222.336 1.027 0 50 BDAA CCOC(=O)[C@H]1C(=O)Cc2ccccc21 37629014 JPHAXHCYCMPVSY-LLVKDONJSA-N 204.225 1.459 0 50 BDAA CC(C)(C)OC(=O)N1CCC[C@]1(C)CN 82370852 KTQQDWACAUDUJC-LLVKDONJSA-N 214.309 1.735 0 50 BDAA CC(C)(C)OC(=O)[C@H]1CC[C@@H](O)CC1 143446091 MVSANBPTBLEQMT-KYZUINATSA-N 200.278 1.879 0 50 BDAA CN(C)[C@H]1CCN(C(=O)CCc2ccncc2)C1 97813740 HYQLTCHCMYHJES-ZDUSSCGKSA-N 247.342 1.177 0 50 BDAA c1ncc(-c2cn(Cc3ccoc3)nn2)cn1 95370579 ZIKVLVIONKWODJ-UHFFFAOYSA-N 227.227 1.376 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@@]2(C[C@@H]2C(=O)O)C1 91304540 QXRGGYBREHVBNA-PRHODGIISA-N 241.287 1.718 0 50 BDAA CCOC(=O)c1cccn2c(C=O)cnc12 259840980 SMOOGMLISHBTGA-UHFFFAOYSA-N 218.212 1.324 0 50 BDAA c1cnc(C2=N[C@@H]3c4ccccc4C[C@@H]3O2)nc1 147956132 NCBUCRJRQQJEEL-NWDGAFQWSA-N 237.262 1.919 0 50 BDAA C1CC(Cc2nc(C3=NOCC3)no2)C1 2325774385 WQRBBZVJIAKURM-UHFFFAOYSA-N 207.233 1.537 0 50 BDAA O=C(OC[C@H]1OC[C@H](O)S1)c1ccccc1 261508789 WXHXZKLUDXHATI-ZJUUUORDSA-N 240.280 1.251 0 50 BDAA CC(C)(C)OC(=O)NC[C@H]1OCC[C@@H]1C(=O)O 299805656 ZRKOZYSIEWQQQS-JGVFFNPUSA-N 245.275 1.001 0 50 BDAA CCCc1onc(-c2cnc[nH]2)c1C(=O)O 675057746 MYAZQZFWJIWJOH-UHFFFAOYSA-N 221.216 1.715 0 50 BDAA CC(C)OC(=O)[C@@H](N)Cc1ccc(O)cc1 57620068 YLCSDOJYHFGZHH-NSHDSACASA-N 223.272 1.214 0 50 BDAA in-vitro Nc1nc2cc(C(F)(F)F)ccn2n1 90408696 RKRDDLQSJKKOGL-UHFFFAOYSA-N 202.139 1.330 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CCC[C@@](C)(CN)C1 91691278 OTKNVRVCUGATSZ-LBPRGKRZSA-N 228.336 1.982 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CC[C@@]2(C[C@H]2CO)C1 95742957 CJKAAFNTBCOVOE-JOYOIKCWSA-N 227.304 1.626 0 50 BDAA in-vitro CCC[C@@]1(C)C(=O)NCCN1C(=O)c1ccc[nH]1 189803459 FKYCGBMUXWRBGL-ZDUSSCGKSA-N 249.314 1.146 0 50 BDAA CCN1CCCC[C@H]1CN=c1ccc(F)n[nH]1 585092864 QYUFVDJURHBRLN-JTQLQIEISA-N 238.310 1.324 0 50 BDAA O=C(Nc1cnn2ccccc12)[C@H]1CCCO1 585125139 ICJIBWWVGUKEEQ-LLVKDONJSA-N 231.255 1.452 0 50 BDAA C=CC(=O)N[C@@H]1CCO[C@H]1c1ccc(OC)nc1 585141343 SYXJWKOGKOSTIQ-MFKMUULPSA-N 248.282 1.222 0 50 BDAA CC[C@H](C(=O)OC)S(=O)(=O)c1ccccc1 192712083 CMWWMURDMLXRGF-SNVBAGLBSA-N 242.296 1.412 0 50 BDAA CCOC(=O)c1nn(C)c2c1CCCC2=O 39110438 CYKSYDSDCBBLQG-UHFFFAOYSA-N 222.244 1.116 0 50 BDAA in-vitro C[C@@H](CNC(=O)c1ncc[nH]1)Oc1ccccc1 1465198041 GNDSUQUCQWJMMO-JTQLQIEISA-N 245.282 1.607 0 50 BDAA Cc1cc(C)n(C[C@@H](C)N(C)Cc2cc[nH]n2)n1 1506417521 MQQGNMKDNGDTOE-GFCCVEGCSA-N 247.346 1.744 0 50 BDAA CCNC(=O)c1cc(-c2ccccc2O)[nH]n1 1618493249 NURHCQHVPXBMGI-UHFFFAOYSA-N 231.255 1.532 0 50 BDAA Cc1nnc(N2C(=O)c3ccccc3C2=O)s1 297122 XGMXWOHAESHEAA-UHFFFAOYSA-N 245.263 1.647 0 50 BDAA Cc1cc(Cn2ccnc2-c2cncnc2)no1 1875248246 FWRXFSCFXRZOIW-UHFFFAOYSA-N 241.254 1.685 0 50 BDAA Nc1nc(Cl)cc(N2CCCCC2)n1 1398043 XXWWICKWOHZSQJ-UHFFFAOYSA-N 212.684 1.703 0 50 BDAA in-vitro CN[C@H](C)[C@H](O)c1ccc2c(c1)CCCO2 6468904 NWZPIFDZTSJMEV-RNCFNFMXSA-N 221.300 1.653 0 50 BDAA Cc1nsc(C)c1CN1CC[C@](C)(O)C1 566415253 ZSBROYPLBJBGOJ-NSHDSACASA-N 226.345 1.717 0 50 BDAA CCC(=O)c1ccccc1OCC(=O)N(C)C 19504312 HNTZQZAHCYWDQK-UHFFFAOYSA-N 235.283 1.746 0 50 BDAA in-vitro CC[C@H](Oc1cccc(C)c1C)C(N)=O 20453275 BFPXKBAGJREENK-JTQLQIEISA-N 207.273 1.946 0 50 BDAA Cc1cc(C(=O)N2CCC(C)CC2)no1 13363650 KSBYPPJCNCDNJJ-UHFFFAOYSA-N 208.261 1.855 0 50 BDAA c1ccc2c(c1)N[C@@H](CN1CCOCC1)CO2 19832497 PBDBHLSLPCKGRV-NSHDSACASA-N 234.299 1.192 0 50 BDAA CN(C)Cc1cc(F)ccc1OC(=O)N(C)C 1857526109 MLSHBHIJBOUONN-UHFFFAOYSA-N 240.278 1.948 0 50 BDAA Nc1ccc(C(=O)O)c(C(F)(F)F)c1 2513558 AMVHEVZYTGHASE-UHFFFAOYSA-N 205.135 1.986 0 50 BDAA in-vitro c1cc(-c2nnc(-c3ccncc3)nn2)ccn1 2582077 MQSMIIJCRWDMDL-UHFFFAOYSA-N 236.238 1.391 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1C[C@H]2C[C@H]1C[C@@H]2C(=O)O 238140377 GMGUVTWUHZJSAF-VGMNWLOBSA-N 241.287 1.717 0 50 BDAA in-vitro Cc1ccc(CN2CCN[C@H](C)C2=O)cc1 15015311 RCEPVMUSZMGPMP-LLVKDONJSA-N 218.300 1.315 0 50 BDAA in-vitro CC(C)(C)OC(=O)c1cc(N)c(C2CC2)nn1 1857783132 SNBBGAUUVSIIOB-UHFFFAOYSA-N 235.287 1.892 0 50 BDAA CC(C)Cc1cc(N2C[C@H]3C[C@]3(CO)C2)ncn1 865711625 PMJLMQDMGZJGTK-BXUZGUMPSA-N 247.342 1.494 0 50 BDAA Cn1ncc2c1C[C@@H](C(=O)O)[C@H](C(F)(F)F)N2 1772718094 SNJRXZVRNBGZCC-CLZZGJSISA-N 249.192 1.020 0 50 BDAA CC(C)n1ccc(C(=O)NC[C@H]2CCCO2)n1 264863422 GDWLJLXVAJCWBK-SNVBAGLBSA-N 237.303 1.373 0 50 BDAA Cc1cccc(CCN(C)C[C@@H]2CCOC2)n1 564895114 AGDYXNLLJBTWCZ-ZDUSSCGKSA-N 234.343 1.901 0 50 BDAA C[C@H](NC[C@@H]1CCCN1C)[C@H]1CCCOC1 309573762 OICZKMBJCFDHAR-AVGNSLFASA-N 226.364 1.485 0 50 BDAA O=C(NCCc1cccnc1)[C@@H]1CCCNCC1 827763334 PDUBDJJLIQHIPU-CYBMUJFWSA-N 247.342 1.130 0 50 BDAA CCOC(=O)Nc1ccc2ncn(C)c(=O)c2c1 106897 BFKLIJVOUGLFHG-UHFFFAOYSA-N 247.254 1.502 0 50 BDAA Cc1nc(C(=O)Nc2c(C)cc(O)nc2C)co1 2100541264 YJDKUJOOILLXRD-UHFFFAOYSA-N 247.254 1.953 0 50 BDAA CCOC(=O)COc1cc(Cl)ccn1 343442 DMOAJZUGEPJEOZ-UHFFFAOYSA-N 215.636 1.677 0 50 BDAA in-vitro Cc1cccc(OC[C@H](O)CN2CCCC2)c1 280056 FOJUPLVVORCPSM-CYBMUJFWSA-N 235.327 1.831 0 50 BDAA O=C([C@H]1C[C@@H]1c1ccccc1)N1CCOCC1 293815 XFELRKSEVQXDDH-OLZOCXBDSA-N 231.295 1.649 0 50 BDAA Cc1cc(Br)ccc1OCC(N)=O 311630 JMDNALLRVXHSPT-UHFFFAOYSA-N 244.088 1.622 0 50 BDAA COc1ccc(C2=CCC(=O)O2)c(OC)c1 432460 OVYMMJFKKABCEW-UHFFFAOYSA-N 220.224 1.992 0 50 BDAA CCN(CC)C(=O)c1ccc2c(c1)OCO2 445531 NZQNJNITDVCQRM-UHFFFAOYSA-N 221.256 1.897 0 50 BDAA Cc1ccc2oc(=O)n(CC(=O)OC(C)C)c2c1 612166 DOSMRMGXFZYCDI-UHFFFAOYSA-N 249.266 1.855 0 50 BDAA O=C1NCCN1C(=O)NC1CCCCC1 43515 ZDNNBQVWYCAOLR-UHFFFAOYSA-N 211.265 1.054 0 50 BDAA Cc1ccc(CNC(=O)C(=O)N2CCCC2)cc1 4122388 FCEAMCACEDQRLZ-UHFFFAOYSA-N 246.310 1.234 0 50 BDAA O=c1c2ccccc2[nH]c(=S)n1CCCO 6506986 QGSCELNVXTZYSJ-UHFFFAOYSA-N 236.296 1.441 0 50 BDAA COc1cncc(I)c1 6643297 UJKNMHKWMSUTME-UHFFFAOYSA-N 235.024 1.695 0 50 BDAA CC(=O)N1CC(=O)N(c2ccccc2)C1=O 466295 FKJCEETZQTXSHE-UHFFFAOYSA-N 218.212 1.002 0 50 BDAA C[C@H]1CCCCN1CCN(C)Cc1ncc[nH]1 65422117 WAFVKTTVUSCPFF-LBPRGKRZSA-N 236.363 1.716 0 50 BDAA S=C(NCc1ccccc1)n1cccn1 2781700 IVUUYDQPSGTOBT-UHFFFAOYSA-N 217.297 1.806 0 50 BDAA O=c1[nH]c2ccccc2c2c1C(O)=NCCO2 170624562 XQDFDGKZVBPWKV-UHFFFAOYSA-N 230.223 1.225 0 50 BDAA C/C(=C\C(=O)NC1CCCCCC1)C(=O)O 4652052 OSUKJSXEZIFNHE-CMDGGOBGSA-N 225.288 1.856 0 50 BDAA CSc1nsc(SC)c1C(N)=O 105804 BCSXDEAYNLDINS-UHFFFAOYSA-N 220.344 1.686 0 50 BDAA biogenic COC(=O)c1ccc(N)c(Cl)c1O 146416564 BDSLMUXDNFHBIQ-UHFFFAOYSA-N 201.609 1.414 0 50 BDAA CC[C@H]1CC[C@H](C(=O)N2CC(OC(F)F)C2)O1 437559002 PEVQSUYQCPFNOI-IONNQARKSA-N 249.257 1.394 0 50 BDAA O=[N+]([O-])c1ncc(Br)s1 34541778 RTBUHHOZDGNXDE-UHFFFAOYSA-N 209.024 1.814 0 50 BDAA Cc1ccn(Cc2cccnc2)c(=O)c1 129492852 RQQVADUFYDTQFY-UHFFFAOYSA-N 200.241 1.600 0 50 BDAA OC[C@@H]1COCCN1Cc1cccc(F)c1 159242918 BVOATZSBWXFPFN-GFCCVEGCSA-N 225.263 1.019 0 50 BDAA CC1(C)CC[C@@H](C(=O)N2CC(OC(F)F)C2)O1 335200385 YGQRAQYGRCKVFD-QMMMGPOBSA-N 249.257 1.394 0 50 BDAA O=C1OCC[C@H]1CCO[C@H]1CCCCO1 45072092 DVYHOFKVLQBDMF-ZJUUUORDSA-N 214.261 1.483 0 50 BDAA COC(=O)C[C@H]1CCN(C(=O)OC(C)(C)C)C1 44682217 LEOQXSJKDMPQCT-SECBINFHSA-N 243.303 1.807 0 50 BDAA CCOc1nccnc1Br 238266476 QZKAGNYHIYGFKA-UHFFFAOYSA-N 203.039 1.638 0 50 BDAA Cc1ccc(-c2noc([C@H](O)CC(C)C)n2)nn1 91551726 NCGKJBWLFAUVNC-SNVBAGLBSA-N 248.286 1.915 0 50 BDAA COc1cccn(CCCn2cc(C)cn2)c1=O 95518781 ALICFYDQGHJNTP-UHFFFAOYSA-N 247.298 1.452 0 50 BDAA COC(=O)C1=C[C@H]2C[C@H]1[C@]13[C@H]4C[C@H]5[C@H]([C@@H]41)[C@]523 257356814 KLKJAROTVCSAOC-YVQKCXTKSA-N 214.264 1.618 0 50 BDAA CCN1CCC[C@@H]1CN1CCn2nc(C)cc2C1 252481341 CJJFPHFVEWCJBF-CYBMUJFWSA-N 248.374 1.491 0 50 BDAA Cc1ccccc1C1(C(=O)N2CC[C@@H](N)C2)CC1 299740414 ZLNITAIFIDYFFS-GFCCVEGCSA-N 244.338 1.586 0 50 BDAA COc1ccc(C(=O)O)c(N)c1Cl 113547574 QKMBAVCRSULYPN-UHFFFAOYSA-N 201.609 1.629 0 50 BDAA CCOC(=O)c1cc(O)nc2c1cnn2C(C)C 260462610 GPSUODCOSZXGJJ-UHFFFAOYSA-N 249.270 1.895 0 50 BDAA Fc1cncc2c1COC21CCNCC1 66054992 NNKWGFJKKMMYSU-UHFFFAOYSA-N 208.236 1.330 0 50 BDAA in-vitro Cc1nc(O)c2ncc(Br)cc2n1 66054198 SUAHOXUNIGVBOJ-UHFFFAOYSA-N 240.060 1.801 0 50 BDAA in-vitro COCCN1CC[C@@H](CN(C)C2CCCC2)C1 952868506 ABOFWOMNBJYQGX-ZDUSSCGKSA-N 240.391 1.829 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2[C@@H](C1)[C@@H]2C(=O)O 100047840 GYEQQDCMLKKYGG-JIGDXULJSA-N 227.260 1.184 0 50 BDAA in-vitro CN[C@H](CO)c1cccc(-c2cnn(C)c2)c1 629691344 UYWGQUXVLUEKQN-CYBMUJFWSA-N 231.299 1.340 0 50 BDAA O=C(/C=C/c1ccccc1)NC[C@@H]1CCCO1 182002 NGWLFGFCBIPIMT-XEHSLEBBSA-N 231.295 1.995 0 50 BDAA CCCCn1ncc(C)c1NC(=O)[C@@H]1C=CCN1 1529179168 VVWRJIYAKBEGOQ-NSHDSACASA-N 248.330 1.458 0 50 BDAA COc1ccccc1-c1cc(C(=O)O)n(C)n1 9280218 MDRJMGRQVWMWJD-UHFFFAOYSA-N 232.239 1.794 0 50 BDAA in-vitro CC(=O)Nc1cccc(F)c1-c1nc[nH]n1 335891368 FDOJIUAGRWLURQ-UHFFFAOYSA-N 220.207 1.569 0 50 BDAA O=C1[C@@H](N2CCC3(CCC3)C2)CCN1C1CC1 123347933 FOHWKRSKCNLCDX-LBPRGKRZSA-N 234.343 1.626 0 50 BDAA CC[C@]12C[C@@H]1CN(c1ncccc1C(N)=O)C2 1772810665 NSHZIVLRCIECKQ-NOZJJQNGSA-N 231.299 1.417 0 50 BDAA O=C1C[C@@H](c2ccccc2)n2ncnc2N1 13124836 FZUNCZJIZJBBHX-VIFPVBQESA-N 214.228 1.210 0 50 BDAA CN1CCC(NC(=O)C2CCCCC2)CC1 16580686 IQIGESWSQGAICG-UHFFFAOYSA-N 224.348 1.777 0 50 BDAA CN(C)C1CCN(c2cncc(C=O)c2)CC1 169725604 GUVNOILUJORNNH-UHFFFAOYSA-N 233.315 1.425 0 50 BDAA Cc1cc(C(=O)N2C[C@@H]3CC[C@H]2CN(C)C3)no1 248081106 AIKYQSSXBJSUHV-MNOVXSKESA-N 249.314 1.149 0 50 BDAA COc1cccc2c1NC(=O)C[C@H]2C(=O)O 19088996 PSFFRBNBXIMPJH-SSDOTTSWSA-N 221.212 1.206 0 50 BDAA in-vitro CCN(CC)S(=O)(=O)Cc1ccc(F)cc1 16577687 XNENDSYDRVFBEY-UHFFFAOYSA-N 245.319 1.997 0 50 BDAA Cc1csc(CN[C@]23CCC[C@H]2NCC3)n1 873230120 MHSGPKUYCZPDTG-PWSUYJOCSA-N 237.372 1.826 0 50 BDAA Cc1n[nH]c(C)c1NC(=O)[C@H]1CCO[C@@H](C)C1 271836311 GWOOZKGOUQJCMO-XVKPBYJWSA-N 237.303 1.780 0 50 BDAA C[C@H](Nc1ncnc2[nH]cnc12)c1ccn(C)n1 413449650 FLUUKCRSZWAKAF-ZETCQYMHSA-N 243.274 1.260 0 50 BDAA CCOC(=O)c1csc(-c2cc[nH]n2)n1 338113821 SIZAFJMQAZDSKD-UHFFFAOYSA-N 223.257 1.710 0 50 BDAA C[C@@H]1CN(C[C@H]2COc3ccccc3O2)C[C@H]1O 387920287 OZWPJXUWQZOSGU-GRYCIOLGSA-N 249.310 1.139 0 50 BDAA COc1ccc2[nH]cc(C(=O)O)c(=O)c2c1 117350 YUXLPEGMXYHPCZ-UHFFFAOYSA-N 219.196 1.235 0 50 BDAA biogenic NC(=O)Cn1cnc(-c2ccc(Cl)cc2)c1 375508 RQNHUOUQOOGJOM-UHFFFAOYSA-N 235.674 1.689 0 50 BDAA CC(=O)Nc1ccc(NCC(=O)O)cc1 1672951 XOLVDWAUHOXWJA-UHFFFAOYSA-N 208.217 1.142 0 50 BDAA O=C(O)CC1CN(C(=O)OCc2ccccc2)C1 2577455 LSAPQRPYEJIJAG-UHFFFAOYSA-N 249.266 1.730 0 50 BDAA COCCNC(=O)/C=C/c1ccccc1OC 2816912 CZIQZKUDYLVEEO-BQYQJAHWSA-N 235.283 1.471 0 50 BDAA CC[C@@H]1Cn2cc(Br)cc2C(=O)N1 307666242 MRCCIESLIKEEAB-SSDOTTSWSA-N 243.104 1.773 0 50 BDAA CNCC(=O)N1C[C@@H]2C[C@H]3C[C@H]1C[C@H](C3)C2 101828697 OVTZQKZNGMLHSM-IWDIQUIJSA-N 222.332 1.243 0 50 BDAA O=C(NC1CCC1)N[C@H](CO)c1ccccc1 134905186 SSUDUFFXXLHMBS-GFCCVEGCSA-N 234.299 1.572 0 50 BDAA O=C(O)C[C@H](C(=O)O)C1CCCCC1 25721036 FROUMWCGMNOSBK-QMMMGPOBSA-N 200.234 1.742 0 50 BDAA FC(F)(F)c1ccnc(-c2cc[nH]n2)n1 67982544 BQERWZKCSJNWDH-UHFFFAOYSA-N 214.150 1.886 0 50 BDAA Cc1cc(C)nc([S@@](=O)C(F)F)n1 1238757 RYUVHTDIDDPWSN-CYBMUJFWSA-N 206.217 1.424 0 50 BDAA Cn1cc([C@@H](O)C(Cl)(Cl)Cl)cn1 74934403 ZAFWLEBYKKUUBH-RXMQYKEDSA-N 229.494 1.824 0 50 BDAA O=C1c2ccccc2CC[C@@H]1CN1CCOCC1 31703193 ZSTAKEHYXGXVEV-CYBMUJFWSA-N 245.322 1.764 0 50 BDAA O=C(O)C1(O[N+](=O)[O-])C2CC3CC(C2)CC1C3 4948236 PZNCCKQLSIXSFR-UHFFFAOYSA-N 241.243 1.474 0 50 BDAA CC(C)(C)OC(=O)N[C@@H]1CC=CC[C@@H]1C(=O)O 34445231 FEPYBSDCOQXJAI-DTWKUNHWSA-N 241.287 1.931 0 50 BDAA C1CCC(n2nnnc2C2CCOCC2)C1 333568076 ROIAOZZMVLSCMX-UHFFFAOYSA-N 222.292 1.682 0 50 BDAA O=C(c1ccc(OC(F)F)cn1)N1CCC1 335730769 QLGGKGKHZSKCDW-UHFFFAOYSA-N 228.198 1.529 0 50 BDAA CN(CC(F)F)C(=O)N[C@H]1CCSC1 336042711 ZONROGYFSNOYQH-LURJTMIESA-N 224.276 1.398 0 50 BDAA Cc1cc(C(=O)N2CC[C@@](F)(C(=O)O)C2)co1 263533059 NIKNJRFKWNTZFK-NSHDSACASA-N 241.218 1.227 0 50 BDAA CC1(C)OC(=O)c2cc(C(=O)O)ccc21 238178058 IFKUEVKGVZWNHV-UHFFFAOYSA-N 206.197 1.790 0 50 BDAA COc1ccc(-c2ncn(C)n2)c(OC)c1OC 426472994 UUCIDLZXMHKKNN-UHFFFAOYSA-N 249.270 1.508 0 50 BDAA Cc1ccccc1N1NC(C)(C)NC1=O 334160337 BGXSQQNOEXUHEO-UHFFFAOYSA-N 205.261 1.765 0 50 BDAA CCn1nc(C)c(Cn2cc(C3CC3)nn2)n1 853738234 SAUMBMIXQCVDPG-UHFFFAOYSA-N 232.291 1.124 0 50 BDAA Cc1nnc(CN2CCc3nc[nH]c3C2)s1 625434196 ISAAZIFGXWJIBK-UHFFFAOYSA-N 235.316 1.128 0 50 BDAA NC(=S)c1ncc(C(F)(F)F)cc1F 261494798 HJDOEVOSMNYAHD-UHFFFAOYSA-N 224.182 1.874 0 50 BDAA COc1cccc(N2CC3(CNC3)C2)c1 238407820 RSYNEVCRIAGDHC-UHFFFAOYSA-N 204.273 1.105 0 50 BDAA CC1(CNC(=O)c2cncnc2O)CCCCC1 828202464 MWTSGRLHTVGWFF-UHFFFAOYSA-N 249.314 1.882 0 50 BDAA CN(C)CCNC(=O)c1ccc(F)cc1 213474 XLSAVXTWRCBMRA-UHFFFAOYSA-N 210.252 1.117 0 50 BDAA CC(C)n1cc(CN(C)CCn2cnnc2)cn1 670453631 RSIOELNSHZOCSD-UHFFFAOYSA-N 248.334 1.188 0 50 BDAA CC(C)Cc1cc(N2C[C@H]3C[C@@]3(CO)C2)ncn1 865711632 PMJLMQDMGZJGTK-RISCZKNCSA-N 247.342 1.494 0 50 BDAA O=C(CCn1cncn1)OCc1ccccc1 95495591 XNOZFCJSKZPBNX-UHFFFAOYSA-N 231.255 1.412 0 50 BDAA in-vitro C=CC(=O)N1CCOC[C@@H]1CC(F)F 820436667 FZPXQJDKRSUPES-ZETCQYMHSA-N 205.204 1.055 0 50 BDAA CN(CC[C@@H]1CCCCO1)c1cncc(N)n1 1857683319 ZNDXFKHBFLLBFX-JTQLQIEISA-N 236.319 1.454 0 50 BDAA CCOC[C@H](O)CNc1nc(C)ncc1Cl 1704312980 CYZFJBHJVDQERS-MRVPVSSYSA-N 245.710 1.248 0 50 BDAA NCCC1(O)CCN(c2ccccc2)CC1 236248463 LDLZZULMXHAQQJ-UHFFFAOYSA-N 220.316 1.367 0 50 BDAA in-vitro COc1ccc(Cn2ccnn2)cc1F 128040316 XGJBRKCJDQVQGT-UHFFFAOYSA-N 207.208 1.474 0 50 BDAA O=C(O)[C@H]1CCCN(c2ccncc2)C1 15443889 YZJJTBZZHKLLLK-VIFPVBQESA-N 206.245 1.383 0 50 BDAA in-vitro COc1ccccc1C(=O)NCCCN(C)C 5508986 BCYHMBNXHDGODF-UHFFFAOYSA-N 236.315 1.377 0 50 BDAA CC[C@]12C[C@H]1CN(C(=O)Cc1cc[nH]n1)C2 1772819641 XVIIFCCYURJFLM-JOYOIKCWSA-N 219.288 1.211 0 50 BDAA NCc1cn(-c2ccc(Cl)cc2)nn1 12336351 BYTINHZLLQJDHE-UHFFFAOYSA-N 208.652 1.379 0 50 BDAA CCCn1c(CCN)nc2ccccc21 19734098 BHGLSKXLAUXOIS-UHFFFAOYSA-N 203.289 1.948 0 50 BDAA CNC[C@H](O)COc1cccc(C(F)(F)F)c1 19865049 BBEFWFGTHPTATJ-VIFPVBQESA-N 249.232 1.665 0 50 BDAA C[C@@H]1CCC[C@@H](NCCCN2CCOCC2)C1 2498959 IVZRGHLGFPUBJT-ZIAGYGMSSA-N 240.391 1.877 0 50 BDAA COC(=O)c1cc(OC)c2cc[nH]c2c1 14983378 GZGRBMGAWHIYOU-UHFFFAOYSA-N 205.213 1.963 0 50 BDAA in-vitro COC(=O)c1cnc(O)c2ncccc12 1857782511 QTSZBVBOFGRFRT-UHFFFAOYSA-N 204.185 1.122 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@]1(C)CCN 1857783065 MIWHOOXCVITTEC-NSHDSACASA-N 214.309 1.735 0 50 BDAA CC(C)(C)OC(=O)Cn1c(=N)[nH]c2ccccc21 1857779986 PXDJXWXMYLHXJN-UHFFFAOYSA-N 247.298 1.791 0 50 BDAA CSCC[C@@H](C)N(C)Cc1cc(O)ncn1 1875276476 NWDOPDXZPCPWLD-SECBINFHSA-N 241.360 1.756 0 50 BDAA O=C(NOCc1cccnc1)[C@@H]1C[C@@H]2C[C@H]2CO1 1875306502 ISKQKHQTVGUHGM-SRVKXCTJSA-N 248.282 1.054 0 50 BDAA O=C(NCc1n[nH]cc1C1CC1)C1CC1 1875311848 CJPIMNYWYWVBSM-UHFFFAOYSA-N 205.261 1.313 0 50 BDAA CN(CCCN)C(=O)OCc1ccccc1 39952142 LRBGQVXSNFGHAY-UHFFFAOYSA-N 222.288 1.604 0 50 BDAA in-vitro CCC[C@H](CNC(=O)[C@]1(C)CC1(F)F)C(=O)O 263221803 PFSLNKZLOKNUBB-XCBNKYQSSA-N 249.257 1.649 0 50 BDAA O=C(NC[C@@H]1CCCO1)C1Cc2ccccc2C1 170000579 RADCIWRIILOQNA-AWEZNQCLSA-N 245.322 1.697 0 50 BDAA O=C(CSC(F)(F)F)NC[C@H]1CCCN1 178730129 UGUBTIIKTSWOJC-ZCFIWIBFSA-N 242.266 1.108 0 50 BDAA CC(C)CCc1nc2c(c(=O)[nH]1)CCNCC2 67758639 PRCBXFMQHDZTTF-UHFFFAOYSA-N 235.331 1.047 0 50 BDAA Cc1coc(C(=O)N[C@]23CCC[C@H]2CNC3)c1 718515005 DRBBMIXOAZJTED-GWCFXTLKSA-N 234.299 1.460 0 50 BDAA CC(=O)C[C@]1(O)C(=O)Nc2ccc(C)cc21 84484 USCSGOWYAJZZTP-GFCCVEGCSA-N 219.240 1.114 0 50 BDAA Cc1ccccc1CSc1nnc(C)n1N 130602 FRSMFEMJRSIWBF-UHFFFAOYSA-N 234.328 1.901 0 50 BDAA CN1CCc2nc3ccccc3c(C(=O)O)c2C1 216500 YJLLXEJOXOYNGU-UHFFFAOYSA-N 242.278 1.921 0 50 BDAA Cc1cccc(NC(=O)CCC(=O)O)n1 267105 JYGKRAJXJGXBAK-UHFFFAOYSA-N 208.217 1.193 0 50 BDAA COC(=O)[C@@]12CC[C@@](C)(C(=O)C1)C2(C)C 467359 ZEGAXTLRYKZARX-NWDGAFQWSA-N 210.273 1.945 0 50 BDAA biogenic CC(C)NC(=O)c1ccc(C(=O)O)cc1 1845689 PRCGIFCKPACTDG-UHFFFAOYSA-N 207.229 1.523 0 50 BDAA world CCCCn1nnc(NC(=O)c2ccco2)n1 2865901 DQBVNHWYAMIVNR-UHFFFAOYSA-N 235.247 1.319 0 50 BDAA CCCC[C@H]1SC(NC(C)=O)=NN1C(C)=O 2972302 VLXXDJLGIOJISR-SECBINFHSA-N 243.332 1.505 0 50 BDAA COC(=O)[C@@]1(C)Cc2ccccc2C(=O)O1 4061114 WAFWIJMZCNUWSJ-GFCCVEGCSA-N 220.224 1.331 0 50 BDAA biogenic CC[C@H](Oc1ccc2c(c1)OCO2)C(=O)O 4519986 CSSQXZIEIAKRFC-QMMMGPOBSA-N 224.212 1.657 0 50 BDAA O=C(CCCC(=O)n1cccn1)n1cccn1 460579 YOBVNFWFDRSRIO-UHFFFAOYSA-N 232.243 1.231 0 50 BDAA CCn1c(-c2nccnc2N)nc2cccnc21 111348851 QBNKNFNYGPQLOA-UHFFFAOYSA-N 240.270 1.490 0 50 BDAA COC(=O)N1CCC2(CCN(C)C2)CC1 65507044 SOZBDCJOAVGCQV-UHFFFAOYSA-N 212.293 1.171 0 50 BDAA CCN1CCC(NC(=O)C(C)(C)C)CC1 16603304 LJYZQYHTSZSZCV-UHFFFAOYSA-N 212.337 1.633 0 50 BDAA O=C(NC1CCCCCC1)c1ncn[nH]1 6062894 MXZHETBPQKCLEV-UHFFFAOYSA-N 208.265 1.257 0 50 BDAA CCc1ccc(C(=O)NC)cc1S(C)(=O)=O 119786576 UZIXIQPTRYLANB-UHFFFAOYSA-N 241.312 1.012 0 50 BDAA N[C@@H](Cc1ccc(Br)cc1)C(=O)O 32333 PEMUHKUIQHFMTH-QMMMGPOBSA-N 244.088 1.404 0 50 BDAA biogenic,in-vitro C[C@@H]1CO[C@H](CO)CN1CCSC(C)(C)C 252500269 SQQJLJBAMHESMN-MNOVXSKESA-N 247.404 1.600 0 50 BDAA COc1ccccc1[C@H]1N[C@H](C(=O)O)CS1 859743 LEVUYFUCJRHCNR-WPRPVWTQSA-N 239.296 1.483 0 50 BDAA CC(=O)CC(=O)Nc1cc(C)cc(C)n1 1388171 DWUCRBUEUQUXDH-UHFFFAOYSA-N 206.245 1.616 0 50 BDAA CC(=O)[C@H]1CCN(C(=O)OC(C)(C)C)C1 40435230 WTNNGFYIEBJFPX-VIFPVBQESA-N 213.277 1.832 0 50 BDAA COc1ccc(F)cc1C(=O)N1CC[C@@H](N)C1 237168728 BVBZTTXTFYFBAU-SECBINFHSA-N 238.262 1.008 0 50 BDAA NC(=O)N1CC[C@@H](Oc2cccc(Cl)c2)C1 71773755 GDIXKKHZKUBRMO-SNVBAGLBSA-N 240.690 1.872 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@@H](NC2CC2)C1 72194490 KYEGQEQHIFRJSY-SNVBAGLBSA-N 226.320 1.748 0 50 BDAA O=C(O)c1coc(-c2ccc3c(c2)OCO3)n1 48215281 UACXQAZNLXMPKB-UHFFFAOYSA-N 233.179 1.769 0 50 BDAA CN1C=CN(c2cccc(N3C=CN(C)C3)n2)C1 137904508 QRHYMJXBGIIQTP-UHFFFAOYSA-N 243.314 1.443 0 50 BDAA O=C1CC2(C1)CN(Cc1ccccc1)C2 80781036 SLRJFVDHYZWHES-UHFFFAOYSA-N 201.269 1.852 0 50 BDAA Cc1nnc(C(=O)NCC(F)(F)F)s1 289340481 ZGGXOFQNIBGEAW-UHFFFAOYSA-N 225.195 1.139 0 50 BDAA CC(=O)N1CCC([C@@H]2CCCCN2)CC1 82952489 DLVLRGKDKMWYFZ-LBPRGKRZSA-N 210.321 1.387 0 50 BDAA CC[C@H](C)[C@H](N)C(=O)NCCCc1ccncc1 220507616 VLYIKDBLOWZZCH-AAEUAGOBSA-N 249.358 1.504 0 50 BDAA Cc1cc(C(=O)NCCc2ccco2)nc(C)n1 347538162 VQLVQSUQPXUVLF-UHFFFAOYSA-N 245.282 1.659 0 50 BDAA CCCC(=O)O[C@H]1NC(=O)C1(CC)CC 601013389 QGRDHUYDRAVOBG-SNVBAGLBSA-N 213.277 1.592 0 50 BDAA COc1ccnc(-c2cnc(N)cc2C)n1 717889591 HFNRIHPQYKSOST-UHFFFAOYSA-N 216.244 1.438 0 50 BDAA COC(=O)[C@@H]1CCN1c1ccc(C=O)s1 725345381 MTXDOOVHMICFGC-QMMMGPOBSA-N 225.269 1.312 0 50 BDAA COc1ccc2ncn([C@H]3CCOC3)c(=O)c2c1 584895170 WNDYHKIWRBAHEE-VIFPVBQESA-N 246.266 1.367 0 50 BDAA CCOC(=O)c1nnc(-c2ccns2)o1 685944090 ISQBTLVVEKYYKC-UHFFFAOYSA-N 225.229 1.370 0 50 BDAA Cc1cc(C(=O)N[C@@H]2CC23CCOCC3)cnn1 1339027491 CFJOHKYXDJAORD-LLVKDONJSA-N 247.298 1.084 0 50 BDAA CC(C)N(Cc1nnn(C)n1)c1ccc(F)cc1 170616872 ZBJZMBMRFKIOOZ-UHFFFAOYSA-N 249.293 1.764 0 50 BDAA Cc1cc(-c2ccc(C(N)=O)cc2)cn(C)c1=O 584905258 LCFYRSDVZKRXGW-UHFFFAOYSA-N 242.278 1.460 0 50 BDAA in-vitro O=C(O)c1cc(C(=O)O)cc(-c2cn[nH]c2)c1 200600660 PPAVNVRCVCVWOF-UHFFFAOYSA-N 232.195 1.473 0 50 BDAA C[C@H](N)CCNS(=O)(=O)CCC(C)(C)C 225496963 WPXPEPWXJKDHSH-VIFPVBQESA-N 236.381 1.079 0 50 BDAA O=C(O)c1nn(-c2ccccc2)cc1O 1603274 HYHGNSBTVTYOIK-UHFFFAOYSA-N 204.185 1.276 0 50 BDAA in-vitro CCOC(=O)C(C(=O)OCC)[C@@H]1C=CCC1 2044235 UAZCLBJEBNSEDV-SECBINFHSA-N 226.272 1.695 0 50 BDAA in-vitro CCN1C(=O)C[C@@H](Nc2ccc(C)c(C)c2)C1=O 100752506 ORDLUOQZYJVQKP-GFCCVEGCSA-N 246.310 1.863 0 50 BDAA Nc1cccc(C(=O)N2CCCCC2)c1 190579 AITMOJIGHBMWDB-UHFFFAOYSA-N 204.273 1.895 0 50 BDAA in-vitro CC[C@H]1CN(c2nc(C)ncc2Cl)CCN1 1704335740 RCAJHJSHAVKCQD-VIFPVBQESA-N 240.738 1.627 0 50 BDAA Cc1c[nH]cc1C(=O)N1CCO[C@H](CF)C1 335216225 QJOIIBBTZRUKPR-SECBINFHSA-N 226.251 1.134 0 50 BDAA c1ccc(CN2C[C@H]3CNC[C@@H]3C2)cc1 21982213 AOBSJQWEYXEPBK-CHWSQXEVSA-N 202.301 1.338 0 50 BDAA in-vitro CCC(=O)Nc1cc(-c2nnn(C)n2)ccc1C 1848443995 AWOAFMBEDRBJCB-UHFFFAOYSA-N 245.286 1.534 0 50 BDAA CC(=O)OC[C@H](C(=O)O)c1ccccc1 14504713 OXGQBORIYFGJPM-JTQLQIEISA-N 208.213 1.418 0 50 BDAA in-vitro c1cc2c(cc1CN1CCOCC1)CNCCO2 169676636 RUPLLEDOPSQLTB-UHFFFAOYSA-N 248.326 1.001 0 50 BDAA O=C(N[C@H]1C[C@H](O)C1)OCc1ccccc1 100135491 BCFMGQOQYWGLIL-PHIMTYICSA-N 221.256 1.436 0 50 BDAA C[C@@H]1CC2(CCN(C(=O)c3ncc[nH]3)CC2)CO1 1857692914 ZTLZWVATTVUCRW-SNVBAGLBSA-N 249.314 1.441 0 50 BDAA Cc1sc2nc(C)n(N)c(=O)c2c1C 104688 SVXIDPWZEHWIRT-UHFFFAOYSA-N 209.274 1.097 0 50 BDAA in-vitro Nc1ccc(S(=O)(=O)C(F)F)cc1 344703 OHQOPPCSAGDCDO-UHFFFAOYSA-N 207.201 1.265 0 50 BDAA in-vitro NCc1cccnc1-n1cnc2ccccc21 19260434 GXJFRPGUUIVNAL-UHFFFAOYSA-N 224.267 1.879 0 50 BDAA in-vitro N[C@@]1(C(=O)O)CCCN(Cc2ccccc2)C1 22029285 SIHICTGIUNQECV-ZDUSSCGKSA-N 234.299 1.065 0 50 BDAA in-vitro Cc1cc(C(=O)N2C[C@H]3[C@H]4C=C[C@@H](O4)[C@H]3C2)on1 1120655290 RBFGPFCKHVCFBV-LMLFDSFASA-N 246.266 1.008 0 50 BDAA CCc1nc([C@@H](C)NC[C@H](O)CF)cs1 1875275247 JXVDZMMCLREDFP-HTQZYQBOSA-N 232.324 1.687 0 50 BDAA O=C(O)[C@@]1(n2ccnn2)CCC[C@H](C2CC2)C1 1875280755 MDSJRYZDQXWVHI-CMPLNLGQSA-N 235.287 1.658 0 50 BDAA C=CC(=O)N(C)[C@H](CO)c1ccccc1C 1875368468 SSIZRRRSVCEGEP-GFCCVEGCSA-N 219.284 1.673 0 50 BDAA Oc1ccc([C@@H]2CN3CCSC3=N2)cc1 38867632 QBEDXUHDXKEDES-JTQLQIEISA-N 220.297 1.852 0 50 BDAA in-vitro Cc1coc(C)c1C(=O)N1CCC[C@H](CO)C1 169796045 GBBKUMKPAAWFMM-NSHDSACASA-N 237.299 1.741 0 50 BDAA OC[C@@H](O)CNC1CCC2(CCCCC2)CC1 408259707 PKGHZMZGLGIDON-ZDUSSCGKSA-N 241.375 1.822 0 50 BDAA CCOCCCC(=O)NCc1c(C)n[nH]c1C 718274588 JWEBXGLALOTUDW-UHFFFAOYSA-N 239.319 1.459 0 50 BDAA C[C@@H]1CN(C(=O)[C@@H]2CCC(=O)NC2)[C@H](C)[C@H]1C 399625985 SYQJBVNUVGOZQP-LMLFDSFASA-N 238.331 1.016 0 50 BDAA COCc1nc(-c2ccc3c(c2)CCO3)nn1C 2100483130 UAOAZHYUJBEVRY-UHFFFAOYSA-N 245.282 1.563 0 50 BDAA O=C(O)CCN1CCN(c2ccccc2)CC1 1561656 JUXGOBSASOVDKO-UHFFFAOYSA-N 234.299 1.283 0 50 BDAA OC[C@@H](O)COc1cccc2ccccc12 2008501 BYNNMWGWFIGTIC-LLVKDONJSA-N 218.252 1.572 0 50 BDAA in-vitro COc1ccc(OC)c(-c2cc(N)n[nH]2)c1 4234672 QQGPPHXWNMTUIG-UHFFFAOYSA-N 219.244 1.676 0 50 BDAA C[C@]1(O)C[C@@]2(C)N(O1)[C@H]1CCCC[C@H]1N2O 4863277 BNONAEFSRJRCND-LMLFDSFASA-N 228.292 1.064 0 50 BDAA O=C(O)c1ccc(CN[C@@H]2CCCOC2)cc1 112795058 WDGXYUCJKOCDDV-GFCCVEGCSA-N 235.283 1.653 0 50 BDAA COC(=O)/C(N)=C/c1c[nH]c2ccccc12 101922187 BYHSFFAQTXJPPE-POHAHGRESA-N 216.240 1.641 0 50 BDAA CCOC(=O)CC(C)(C)C(=O)OCC 115647607 DODIKAULZAKDIN-UHFFFAOYSA-N 202.250 1.529 0 50 BDAA in-vitro c1cc(Cn2cnnc2)cc(-n2cccn2)c1 65493113 IKCYLMUVGVMTML-UHFFFAOYSA-N 225.255 1.512 0 50 BDAA C[C@@H]1CC[C@H](N[C@@H]2CCS(=O)(=O)C2)C[C@H]1C 251551688 BAKPVAVNBBJVPQ-WISYIIOYSA-N 245.388 1.588 0 50 BDAA O=C(CCc1ccoc1)N1CC[C@@H](CO)C1 330493709 RLSFQCBTCNCUHP-LLVKDONJSA-N 223.272 1.053 0 50 BDAA CO[C@H]1C[C@@H](C(=N)O)N(Cc2cccnc2C)C1 330510943 BAABNPVQOCNVML-RYUDHWBXSA-N 249.314 1.515 0 50 BDAA CCc1nc(C)cc(NCCc2ccnn2C)n1 252479646 BJFXZIBFMNSSNO-UHFFFAOYSA-N 245.330 1.736 0 50 BDAA COc1ccc(C(=O)c2c[nH]c(C(=O)O)c2)cc1 170437 LWMMMKLOIMOKBF-UHFFFAOYSA-N 245.234 1.953 0 50 BDAA COCCOCCCNC(=O)[C@@H]1[C@H]2CCC[C@H]21 252677674 ZNCURHCJRPSNEX-GDNZZTSVSA-N 241.331 1.202 0 50 BDAA O=C(NC[C@H]1CCCOC1)C1CC=CC1 172550732 NWHAZSGYYHGSPC-SNVBAGLBSA-N 209.289 1.495 0 50 BDAA Nc1cnc(-c2cc(N)nc3[nH]ccc23)cn1 72148604 RYQGSVCSEHEBHC-UHFFFAOYSA-N 226.243 1.184 0 50 BDAA CC[C@]1(C)C[C@@H]1C(=O)N1CCC[C@H](CNC)C1 158987614 YHZRBPQGMYFBOG-YRGRVCCFSA-N 238.375 1.881 0 50 BDAA C[C@@]1(F)CCN(C(=O)NC[C@H]2CC23CC3)C1 335289273 NKOKRZQVKZQNJT-MWLCHTKSSA-N 226.295 1.930 0 50 BDAA CS[C@@H](C)C(=O)N1CCC[C@@H]1c1ncc[nH]1 241965776 UVOKSSLMPLCHGI-DTWKUNHWSA-N 239.344 1.825 0 50 BDAA O=C(C[C@@H]1CCCNCC1)N1CCCC1 238853792 LCVZDXWQCIJGNN-LLVKDONJSA-N 210.321 1.389 0 50 BDAA C[C@H](NC(=O)[C@]1(C)CCOC1)C(C)(F)F 334696011 IMKBHTOPIKSWGT-IONNQARKSA-N 221.247 1.573 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2C[C@H]1CCC2=O 685944089 IMLMCTVICONPMN-RKDXNWHRSA-N 225.288 1.975 0 50 BDAA CC(C)c1cc(NC[C@H](O)c2cnc[nH]2)ncn1 952881398 LRWGEANXCZIRSL-NSHDSACASA-N 247.302 1.469 0 50 BDAA CC(=O)NC(C)(C)c1cc(C(F)F)on1 1875267099 FKRBTONEGJTQHM-UHFFFAOYSA-N 218.203 1.983 0 50 BDAA Cc1cc(Cn2c(C(C)(C)C)noc2=O)on1 1875391314 BSIJVBCJSMNTII-UHFFFAOYSA-N 237.259 1.479 0 50 BDAA COc1c[nH]c(-c2nc(C(C)(C)C)no2)cc1=O 1875347906 VVCPOWVJJDGQKP-UHFFFAOYSA-N 249.270 1.731 0 50 BDAA Cc1c(CN[C@H]2CCC[C@]23CCCO3)cnn1C 877870618 DAKKUOMHOHHVJC-KBPBESRZSA-N 249.358 1.920 0 50 BDAA COc1c(C)cnc(CN2CC[C@@H](CN)C2)c1C 50249116 RQSPWCBOFYBFSI-LBPRGKRZSA-N 249.358 1.488 0 50 BDAA CC(C)(C)OC(=O)[C@@H](N)Cc1ccccc1 55343131 QOISWWBTZMFUEL-NSHDSACASA-N 221.300 1.898 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1C[C@H]2NCCC[C@@H]2C1 82359768 LPNOEYLQBVUWGH-NXEZZACHSA-N 226.320 1.605 0 50 BDAA in-vitro CCN1CCCN(CCC[C@@H](C)O)CC1 170089662 FCFWWGPHKKCXDP-GFCCVEGCSA-N 214.353 1.175 0 50 BDAA Cc1cnccc1CN(C)c1ncccn1 1529187129 OOQLVISSWBOIRB-UHFFFAOYSA-N 214.272 1.816 0 50 BDAA Cc1nc(N2C[C@@H]3C[C@@H]4COC[C@@H]4[C@@H]3C2)no1 1857730814 YJSXXEKQLAMXIY-ZDCRXTMVSA-N 235.287 1.097 0 50 BDAA O=C(O)c1ncc(C(F)(F)F)cc1O 306942776 UELNDZPHYYGDGI-UHFFFAOYSA-N 207.107 1.504 0 50 BDAA OCc1nnn2c1CO[C@@H](c1cccc(F)c1)C2 725236982 LVTSTTXPGCCSBJ-GFCCVEGCSA-N 249.245 1.181 0 50 BDAA C[C@H](C(=O)NC[C@@]1(C)CCC(=O)N1)C1CCC1 331618654 QSJGCFDTPLYGPG-TVQRCGJNSA-N 238.331 1.208 0 50 BDAA CCc1nc(Cn2cnc(C(C)(C)C)n2)no1 332603623 BJUKJDFAGDFQDD-UHFFFAOYSA-N 235.291 1.569 0 50 BDAA COC(=O)COc1ccc2c(c1)CCC2=O 138467990 NIVMIQZITPSCLR-UHFFFAOYSA-N 220.224 1.367 0 50 BDAA CC[C@@H]1CCCN([C@H]2COCC[C@H]2O)C1 252370410 XVICTMDAKGGWOA-GRYCIOLGSA-N 213.321 1.258 0 50 BDAA O=C1CCN(c2nc3ccccc3o2)CC1 34924872 SHLYGCSYYWXLCO-UHFFFAOYSA-N 216.240 1.997 0 50 BDAA in-vitro CCOC(=O)N1CCN[C@H](c2ccccc2)C1 19850402 XTUSUBACDGCSGD-LBPRGKRZSA-N 234.299 1.789 0 50 BDAA CN1CCCN(Cc2cccc(O)c2)CC1 22454594 OUOTWZJCATXKTL-UHFFFAOYSA-N 220.316 1.530 0 50 BDAA C[C@H]1CC(=O)N(Cc2ccc(F)cc2)C1=O 176277222 LXTUHGQWAVRBFH-QMMMGPOBSA-N 221.231 1.721 0 50 BDAA O=C(c1ccc2c(c1)OCO2)c1ccncn1 71780239 JADRUDTXPVABOP-UHFFFAOYSA-N 228.207 1.436 0 50 BDAA Cn1cc(CN[C@@H]2CCCC[C@H]2F)nn1 335631412 NWUFUUFDKOGZDU-NXEZZACHSA-N 212.272 1.185 0 50 BDAA Cc1coc(C(=O)N[C@]23CCC[C@H]2NCC3)c1 718534537 RFAJGEHHPFALLK-YPMHNXCESA-N 234.299 1.602 0 50 BDAA Cc1c2c(nn1CO)CC(C)(C)CC2=O 1030172 VWSZMXXXCSGTNF-UHFFFAOYSA-N 208.261 1.296 0 50 BDAA CC(=O)N/C(=C/c1ccsc1)C(=O)O 334047 SQJBLXUDQHJGCT-XBXARRHUSA-N 211.242 1.310 0 50 BDAA CCc1c[nH]c(C)cc1=NC(=O)N=c1cc[nH][nH]1 2325807721 ORKDKXJRXWVUHY-UHFFFAOYSA-N 245.286 1.163 0 50 BDAA CC[C@H](C)NC1=NS(=O)(=O)c2ccccc21 148158 MGIRBANNLABJTP-QMMMGPOBSA-N 238.312 1.524 0 50 BDAA Oc1cccc(C(=S)N2CCOCC2)c1 193231 DMBPKIZXELGKQI-UHFFFAOYSA-N 223.297 1.400 0 50 BDAA [O-][n+]1cccc([C@@H](O)c2ccccc2)c1 336973 MPRKOTAWRBGXBQ-LBPRGKRZSA-N 201.225 1.402 0 50 BDAA O=S(=O)(c1cccnc1)N1CCCCC1 428280 YVNUZIJEPPTRCL-UHFFFAOYSA-N 226.301 1.256 0 50 BDAA OC1CCC(N[C@H]2CCSC2)CC1 757817 CSFZTATWHZMFQG-KYHHOPLUSA-N 201.335 1.385 0 50 BDAA Cc1ccc(NC(=S)NCCO)cc1 1727234 FCAYIUPXUSYQFA-UHFFFAOYSA-N 210.302 1.274 0 50 BDAA O=S(=O)(O)c1ccc(Br)cc1 1729188 PXACTUVBBMDKRW-UHFFFAOYSA-N 237.074 1.696 0 50 BDAA Cc1cc(C(F)(F)F)nn1C[C@H](C)N 2537941 BXFMAMDNAXJWKL-YFKPBYRVSA-N 207.199 1.558 0 50 BDAA Fc1cnccc1I 4352657 MSLUTDVOKZOXTA-UHFFFAOYSA-N 222.988 1.825 0 50 BDAA in-vitro CCOCCC(=O)Nc1nccs1 4384625 NDASSKUJRREWTE-UHFFFAOYSA-N 200.263 1.508 0 50 BDAA CN(C)C(=O)c1ccc(NC(=O)C2CC2)cc1 7595488 VWPNWUCZNYMCSO-UHFFFAOYSA-N 232.283 1.737 0 50 BDAA COC[C@@H]1C[C@@H](OC)CN1Cc1cc(C)no1 344342760 ATCJYQOKACCSJS-WDEREUQCSA-N 240.303 1.219 0 50 BDAA CNC(=O)C1CCN(Cc2ccccc2)CC1 9062765 MKQRPOKJNOOUIN-UHFFFAOYSA-N 232.327 1.645 0 50 BDAA O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1nccs1 104337669 YZAZRTPOFWTHDJ-RBXMUDONSA-N 246.291 1.455 0 50 BDAA O=C(NC/C=C/C1CC1)N1CCOC1=O 2325804052 ROSVZNOELLKNKX-OWOJBTEDSA-N 210.233 1.114 0 50 BDAA C[C@@H]1CCN(C(=O)OC(C)(C)C)[C@H]1CO 116590559 FPUBEXOAVGKKCY-BDAKNGLRSA-N 215.293 1.624 0 50 BDAA COc1cccc([C@H](C)N(C)CC(=O)O)c1 67587094 KPKVWIXMSIBHFB-VIFPVBQESA-N 223.272 1.773 0 50 BDAA COC[C@H](C)n1cnc2ccsc2c1=O 65469667 CNOLFBLWDUHSMZ-ZETCQYMHSA-N 224.285 1.665 0 50 BDAA Cc1cc(N2CCCN3CCC[C@H]3C2)nc(N)n1 252467615 WBSJEIDOZZTLER-NSHDSACASA-N 247.346 1.042 0 50 BDAA Cc1cnn([C@H](C)[C@H](C)N[C@H]2CCOC2=O)c1 252474519 GZGXKOGLFZPGNI-AXFHLTTASA-N 237.303 1.046 0 50 BDAA CCNc1nc(C(F)(F)F)cc(=O)[nH]1 12336362 VHQNYFFWCONHLT-UHFFFAOYSA-N 207.155 1.221 0 50 BDAA in-vitro C[C@H]1C[C@@H](c2nc(-c3ccon3)no2)CO1 329633815 XIIYRGNVQYPYKP-NKWVEPMBSA-N 221.216 1.617 0 50 BDAA CC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1C[C@H]2N 71373471 JRZFZVWZIJNIEQ-HLTSFMKQSA-N 212.293 1.486 0 50 BDAA CC(C)[C@](C)(NC(=O)[C@@H]1CC1(F)F)C(=N)O 331765594 OQGGLKJUKLARDY-RCOVLWMOSA-N 234.246 1.708 0 50 BDAA CC(C)c1noc([C@]23CCC[C@H]2CNC3)n1 334163815 JEJITCQGLVZCHG-CABZTGNLSA-N 221.304 1.834 0 50 BDAA NC(=O)NCc1cc(C2CC2)ccc1F 335266908 ZSNRFPVBAROEGO-UHFFFAOYSA-N 208.236 1.871 0 50 BDAA Cc1ccn(C)c1C(=O)N[C@H]1CC[C@@H](F)C1 335313659 OCURSNDRJIPSTB-ZJUUUORDSA-N 224.279 1.954 0 50 BDAA Cn1nccc1-c1ncc(F)c(N2CCCC2)n1 426423128 UZFKOPIHOAYYAQ-UHFFFAOYSA-N 247.277 1.616 0 50 BDAA C[C@H](c1ccccc1)N1C[C@H](N)C(C)(C)C1=O 145315492 NVOHBYITWMZMII-PWSUYJOCSA-N 232.327 1.943 0 50 BDAA Cc1c(CN2CCN3CCCC[C@H]3C2)cnn1C 244795589 RJJWRYWZCYGATG-AWEZNQCLSA-N 248.374 1.399 0 50 BDAA O=C(O)c1cnc(N2C[C@H]3CC[C@H]2C3)s1 250748232 BOGVWZRUXBNNAX-BQBZGAKWSA-N 224.285 1.830 0 50 BDAA C=CC(=O)N[C@@H](c1ccc(OC)cc1)[C@@H](C)O 1875375227 VWSGMEJYUBGBDO-NOZJJQNGSA-N 235.283 1.419 0 50 BDAA Cn1cncc1-c1ccc([C@@H]2CNCCO2)cc1 952883972 USCCCGVWRPTIBD-AWEZNQCLSA-N 243.310 1.748 0 50 BDAA O=C(Nc1cnccc1CO)[C@H]1CCCCO1 272162982 UJKWUYYGFTUVOD-LLVKDONJSA-N 236.271 1.082 0 50 BDAA O=C(Nc1nncs1)C12CCCN1CCC2 278696145 ZUXJUXSKNNSVIS-UHFFFAOYSA-N 238.316 1.105 0 50 BDAA C[C@@H]1CN(C(=O)C(C)(C)F)c2cccnc2O1 189060872 GEGVYKLYLZTYLH-MRVPVSSYSA-N 238.262 1.944 0 50 BDAA C/C=C(\C)C(=O)NS(=O)(=O)[C@H]1CC=CCC1 222009032 UUGOCQMJSOULBZ-RZCNENHTSA-N 243.328 1.507 0 50 BDAA O=C(Nc1cn[nH]c1)[C@H]1C[C@H]2CC[C@H]1C2 225234555 QRAKAPAUKSXBFO-NRPADANISA-N 205.261 1.784 0 50 BDAA C[C@H]1CCN1CC(=O)NCc1cccs1 585085910 SGLYNSKYLRQWBU-VIFPVBQESA-N 224.329 1.459 0 50 BDAA C=CC(=O)NC[C@]1(C)OCCc2sccc21 585122688 DTVPEODCPJEJSI-LBPRGKRZSA-N 237.324 1.838 0 50 BDAA C[C@H]1CN(c2ncnc3[nH]ccc23)CC[C@H]1N 576570202 JGXBYNMARQTHQW-WCBMZHEXSA-N 231.303 1.131 0 50 BDAA C[C@H](c1nccs1)N1CCC(=O)NC1=O 86787667 LXAGRZDTKCSYGY-ZCFIWIBFSA-N 225.273 1.146 0 50 BDAA CC1(C(=O)N[C@H]2CCCCCC[C@@H]2O)COC1 1857679296 SIOHXPOQNDQRDO-QWRGUYRKSA-N 241.331 1.223 0 50 BDAA Fc1cncc(-c2ccc3nncn3c2)c1 1240234370 BARDFELONGKAQF-UHFFFAOYSA-N 214.203 1.930 0 50 BDAA CSc1ncc(Br)c(C(=O)O)n1 81138 YJEWVVYJOJJLBP-UHFFFAOYSA-N 249.089 1.659 0 50 BDAA in-vitro CCC(=O)N1CCN(c2ccc(F)cc2)CC1 5916111 GKRKKRKSPVXVOA-UHFFFAOYSA-N 236.290 1.884 0 50 BDAA CCC1(C)N2CC3(C)CN1CC(C)(C2)C3=O 19323039 UDPFYVAGUZAHOS-UHFFFAOYSA-N 222.332 1.339 0 50 BDAA biogenic CCS(=O)(=O)c1cc(Cl)cc(CN)c1 158993237 FBECWLSEXGYBDK-UHFFFAOYSA-N 233.720 1.592 0 50 BDAA CN1CCN(C(=S)NC2CCCCC2)CC1 6330917 DTKBSNCCEFMZDD-UHFFFAOYSA-N 241.404 1.441 0 50 BDAA O=C(O)c1cccc(Cn2cncn2)c1 4384471 XIJPFLBFQZEFKY-UHFFFAOYSA-N 203.201 1.025 0 50 BDAA in-vitro O[C@@H](CCc1ccccc1)C1CCNCC1 19088768 KSJVCEXVUFHCQZ-AWEZNQCLSA-N 219.328 1.980 0 50 BDAA in-vitro CSc1ncc(C(=O)N(C)CC2CC2)cn1 1852801319 UPBQHRHNCDBNIP-UHFFFAOYSA-N 237.328 1.681 0 50 BDAA CC(C)(C)c1nnc(NCCN2CCCC2)o1 91526640 BCQQOKFZTTVVCP-UHFFFAOYSA-N 238.335 1.875 0 50 BDAA C[C@H]1CN(c2nc3cnccc3n2C)CC[C@@H]1O 686552251 ZJMCKIULFUYRMM-CABZTGNLSA-N 246.314 1.175 0 50 BDAA O=C(O)CSCC(=O)c1ccccc1 36415 NNNVHZPLMZHPBQ-UHFFFAOYSA-N 210.254 1.687 0 50 BDAA in-vitro Cc1ccc(CN2CCC(=O)NC2=O)cc1 259878 CWLITJBEWFITOC-UHFFFAOYSA-N 218.256 1.437 0 50 BDAA O=C(O)CSc1nnc(-c2ccccc2)o1 272820 VKPCKQCSWWCRFI-UHFFFAOYSA-N 236.252 1.913 0 50 BDAA O=C(O)c1oc2ccccc2c1C(=O)O 336207 FAEMVAVNTRSKEZ-UHFFFAOYSA-N 206.153 1.829 0 50 BDAA CC1=Nn2c(nnc2-c2ccco2)SC1 527643 LIHGHLUTWVZBHP-UHFFFAOYSA-N 220.257 1.868 0 50 BDAA CC1=[N+]([O-])C(C)(C)C(c2ccc(F)cc2)=[N+]1[O-] 1823436 BLIKPUYODGMSGX-UHFFFAOYSA-N 236.246 1.846 0 50 BDAA Cc1nnc2sc(-c3ccncc3)nn12 2442945 ZYHZWZFGCYQLAX-UHFFFAOYSA-N 217.257 1.556 0 50 BDAA c1ccc(OCCSC2=NCCN2)cc1 2477885 NWXJSCPYTQCGBK-UHFFFAOYSA-N 222.313 1.758 0 50 BDAA NC(=O)N[C@@H](CC(=O)O)c1ccccc1Cl 2650690 SSFXPTPGKHWHHQ-QMMMGPOBSA-N 242.662 1.524 0 50 BDAA O=C1N(Cc2ccccn2)CCC[C@]12CCCN2 2356143445 HZQBSSICVIQFPI-CQSZACIVSA-N 245.326 1.326 0 50 BDAA COc1cccc(C(=O)[C@@H]2COC(=O)C2)c1 3163563 IJEIZBZLMNWDPV-VIFPVBQESA-N 220.224 1.441 0 50 BDAA CSc1nc2cc(S(=O)(=O)O)ccc2[nH]1 6381829 PSSILXDITYQPEA-UHFFFAOYSA-N 244.297 1.532 0 50 BDAA N=c1sccn1CC(=O)c1cccs1 101278296 XYJWFLDOQQNRCC-UHFFFAOYSA-N 224.310 1.973 0 50 BDAA CC[C@]1(C)C[C@@H]1C(=O)N1CCC[C@@H](CNC)C1 247446745 YHZRBPQGMYFBOG-OUCADQQQSA-N 238.375 1.881 0 50 BDAA Cc1nn(Cc2nc(C3CC3)n[nH]2)cc1Cl 65452873 VASYMBQBUQVMMP-UHFFFAOYSA-N 237.694 1.889 0 50 BDAA c1ccc(-c2cc(Cn3cnnc3)[nH]n2)cc1 65410360 LFCLLKWDXMWCHL-UHFFFAOYSA-N 225.255 1.717 0 50 BDAA CN1C(=O)COc2ccc(Br)cc21 62533477 PXVXLTXGIDUXBH-UHFFFAOYSA-N 242.072 1.804 0 50 BDAA CC(C)[C@H](NC(=O)c1cccn1C)c1ncc[nH]1 282918612 FQLSHTNANGISJP-NSHDSACASA-N 246.314 1.875 0 50 BDAA Cc1ccn(CCC(=O)Nc2cc(C)on2)n1 2782282 VPZQVKFIWPNGNF-UHFFFAOYSA-N 234.259 1.517 0 50 BDAA Cn1ncc2c(N3CCC[C@H]3C3CC3)ncnc21 361817231 XYIWCLQIYHYPSS-NSHDSACASA-N 243.314 1.742 0 50 BDAA Cc1ccc(/C=C/C(=O)N2CCC[C@H](N)C2)cc1 158076625 XVGJEZJYVSFNMN-VFNNOXKTSA-N 244.338 1.958 0 50 BDAA O=c1ccnc2ccc(Br)cn12 32914842 DYXIWCORFSTEHG-UHFFFAOYSA-N 225.045 1.457 0 50 BDAA C[C@@H]1COCCN1Cc1ccncc1F 336213133 FIAOBLFOVZEMIS-SECBINFHSA-N 210.252 1.441 0 50 BDAA CC[C@@H](C)Cc1nc(O)c2c(n1)CNCC2 77564976 VFEKLTGPCGJAPA-MRVPVSSYSA-N 221.304 1.417 0 50 BDAA C[C@@H]1C[C@H]1C(=O)NC[C@H](C1CC1)N(C)C 241969538 UXERNLWKJFOGRW-FBIMIBRVSA-N 210.321 1.099 0 50 BDAA CCOC(=O)c1c[nH]c2cc(N)ccc12 41046566 KGZOTMHFJFDDBO-UHFFFAOYSA-N 204.229 1.927 0 50 BDAA O=C(C[C@H]1CCOC1)NCc1cscn1 351741954 ZWIKJISGSVBPNN-MRVPVSSYSA-N 226.301 1.186 0 50 BDAA C[C@@H](CN(C)C(=O)[C@]1(C)CC1(F)F)C(=O)O 263189973 LCPZARDCDPATOM-RCOVLWMOSA-N 235.230 1.211 0 50 BDAA Cc1noc(=O)n1Cc1ccc(Cl)cc1 1875391361 RWEROQQSVHWJLP-UHFFFAOYSA-N 224.647 1.846 0 50 BDAA CC1CCN([C@@H](C)CNCCC(=O)O)CC1 1775996915 MVENYPDAGVRUFW-NSHDSACASA-N 228.336 1.171 0 50 BDAA Cc1cccc(NC(=O)NCC2CSC2)n1 583651873 VJLHYDZBNFKOAO-UHFFFAOYSA-N 237.328 1.875 0 50 BDAA COCCn1c(SC[C@H](C)O)nc(C)c1C 170617579 ORRVPZWXHVAEKE-QMMMGPOBSA-N 244.360 1.619 0 50 BDAA CC(C)C[C@H]1COCCN1c1ccncn1 170606604 AGPDRSFOYWGZPQ-NSHDSACASA-N 221.304 1.728 0 50 BDAA CCOC(=O)c1cnc(N)c(Cl)c1 95215850 DFSATKIZFFMUMG-UHFFFAOYSA-N 200.625 1.494 0 50 BDAA in-vitro O=c1[nH]cc(Br)c2ccncc12 95629904 OBEISHLTGGIGRG-UHFFFAOYSA-N 225.045 1.686 0 50 BDAA in-vitro OC[C@@H]1CN(Cc2ccccc2)CCCO1 42684538 ILNWBWLNHRKSFQ-ZDUSSCGKSA-N 221.300 1.270 0 50 BDAA in-vitro CO[C@@H]1C[C@@H](c2ncc[nH]2)N(c2cnccn2)C1 643745024 LOYXXRQSENJXTO-ZJUUUORDSA-N 245.286 1.166 0 50 BDAA Cc1cnc(COC(=O)Cc2cccc(O)c2)o1 744885028 YSLLUJIHOGXLMU-UHFFFAOYSA-N 247.250 1.975 0 50 BDAA CC(C)C(=O)N1CC[C@@H]2NCCC[C@H]2C1 709920156 NUMYOXYDBFIMOY-QWRGUYRKSA-N 210.321 1.243 0 50 BDAA CNC[C@@H]1CCCN1C(=O)COc1ccccc1 122574194 VQXKMGVESPEGKK-LBPRGKRZSA-N 248.326 1.276 0 50 BDAA CCO[C@H]1COCC[C@@H]1NC(=O)c1ccoc1 353196895 VCUOYPHKMUPVMA-QWRGUYRKSA-N 239.271 1.203 0 50 BDAA C[C@@H]1Oc2ccccc2N([C@H](C)C(=O)O)C1=O 5185140 TYKNSYRLVRTNBF-SFYZADRCSA-N 235.239 1.274 0 50 BDAA N[C@@H](Cc1c[nH]c2c(Cl)cccc12)C(=O)O 13386795 DMQFGLHRDFQKNR-VIFPVBQESA-N 238.674 1.776 0 50 BDAA in-vitro Brc1cccc(N2CCNCC2)n1 15080663 WBRRYSNZMKKYLZ-UHFFFAOYSA-N 242.120 1.254 0 50 BDAA C[C@H](Cn1cnc2ccccc21)C(=O)O 316608 NIIJKDXDTQPYOQ-MRVPVSSYSA-N 204.229 1.757 0 50 BDAA in-vitro O=Cc1cc(=O)n2c3c(cccc13)CCC2 1058322 FVZYAROQZUKQBQ-UHFFFAOYSA-N 213.236 1.760 0 50 BDAA in-vitro CCOc1ccc(O[C@H](C)C(=O)O)cc1 2549358 VNQCEHOLSJDEMQ-MRVPVSSYSA-N 210.229 1.937 0 50 BDAA in-vitro NS(=O)(=O)Cc1ccccc1C(F)(F)F 19615997 IOWBSTPROVYJMM-UHFFFAOYSA-N 239.218 1.494 0 50 BDAA in-vitro CC(C)n1[nH]cnc1=NC(=O)c1cccnc1F 824017899 YIACIRWOERLHRH-UHFFFAOYSA-N 249.249 1.067 0 50 BDAA C[C@@H](Nc1ncnc2c1CCC2)c1cnccn1 828698298 FVGKYRGTMCNLJC-SECBINFHSA-N 241.298 1.928 0 50 BDAA Cc1ccc(C(=O)NC2(C(=O)O)CC2)c(C)c1 203666822 XCXJADRFVPJOSC-UHFFFAOYSA-N 233.267 1.650 0 50 BDAA CNCCCNC(=O)CCc1ccc(F)cc1 120919999 DYCFVDVLWZUGMO-UHFFFAOYSA-N 238.306 1.484 0 50 BDAA NC(=O)c1ccc(NC(=O)c2ccoc2)cc1 12274857 LEBKJMAYSWSKPQ-UHFFFAOYSA-N 230.223 1.631 0 50 BDAA COCc1cc(NC[C@@H]2CCCO2)ncn1 309912535 NMQPUVJSGPIJGF-JTQLQIEISA-N 223.276 1.214 0 50 BDAA C[C@H]1COCCN(Cc2ccc(C(N)=O)cc2)C1 336019329 YRBXNTUURWCIFA-LLVKDONJSA-N 248.326 1.254 0 50 BDAA O=C(Nc1ccccc1F)N[C@@H]1C[C@H]1CO 336150449 ZAMHROMLBOTPLB-OIBJUYFYSA-N 224.235 1.328 0 50 BDAA C[C@H](NC(=O)c1cccc(C2CC2)c1)C(=O)O 581617951 KWNKWUZOVZSWMD-QMMMGPOBSA-N 233.267 1.767 0 50 BDAA Cn1nc(-c2cncc(O)c2)nc1C(F)(F)F 2100473186 DRWAIYDGUOQXMX-UHFFFAOYSA-N 244.176 1.602 0 50 BDAA Cn1c(=O)n([C@@H]2CCCNC2)c2ccccc21 211557023 WFKCKFOTUXECBO-SNVBAGLBSA-N 231.299 1.265 0 50 BDAA Cn1nccc1-c1n[nH]cc1C(=O)N1CCCC1 2325771010 MYCBMVGPCDAENM-UHFFFAOYSA-N 245.286 1.046 0 50 BDAA S=C(Cc1ccccc1)N1CCOCC1 301002 NYFHVSARWRNBEM-UHFFFAOYSA-N 221.325 1.889 0 50 BDAA O=c1sc(-c2ccc(F)cc2)nnc1S 389415 FYBMHYDCZOQTES-UHFFFAOYSA-N 240.284 1.993 0 50 BDAA COc1cc2ccc(=O)oc2c(OC)c1O 1573299 HOEVRHHMDJKUMZ-UHFFFAOYSA-N 222.196 1.516 0 50 BDAA biogenic,in-vitro CCCNC(=O)Cn1nc(C(F)(F)F)cc1C 2305686 RPINYTXGRGTBJH-UHFFFAOYSA-N 249.236 1.737 0 50 BDAA Cc1nn(CCN)c(C)c1Br 2536608 KPBFPJMTSMYSIP-UHFFFAOYSA-N 218.098 1.221 0 50 BDAA in-vitro CC[C@@H](C)NC(=O)C(=O)NCc1ccc(C)cc1 2991992 UDDNUXIVTPLNOF-LLVKDONJSA-N 248.326 1.526 0 50 BDAA Nc1cccc(S(=O)(=O)N2CCCCC2)c1 3885336 AHQOQYXOKZRRPJ-UHFFFAOYSA-N 240.328 1.443 0 50 BDAA O=C(O)[C@H]1Cc2[nH]cnc2[C@@H](c2ccccc2)N1 4719678 KFBHKNNDUHHZKT-GHMZBOCLSA-N 243.266 1.098 0 50 BDAA COc1ccc(-n2c(C)n[nH]c2=O)cc1Cl 65528172 FPZGAUGZOALRHC-UHFFFAOYSA-N 239.662 1.531 0 50 BDAA COc1ccc2c(c1)[C@H](C)C(=O)NC=C2 144533097 MBHFEIHWHZHDAS-QMMMGPOBSA-N 203.241 1.899 0 50 BDAA CN(CCC[C@@H]1CCCO1)Cc1ncc[nH]1 65509313 IRZDNYWRVYPMIA-LLVKDONJSA-N 223.320 1.801 0 50 BDAA Cc1ccncc1NC(=O)COC(C)C 122283530 PNNKWVIBJDJCEG-UHFFFAOYSA-N 208.261 1.754 0 50 BDAA COC(=O)[C@@]12CC=CC[C@@]1(C(=O)OC)CC2 39206117 GQRVVPVOZLEYHL-RYUDHWBXSA-N 224.256 1.449 0 50 BDAA CC(=O)NC1CN(C[C@@H]2C(C)=CCC[C@@H]2C)C1 253430296 KMAVLBBZELBFIT-SMDDNHRTSA-N 236.359 1.799 0 50 BDAA O=C1c2ccccc2C(=O)N1CC1(CO)CCC1 34928984 LHGLDKJTMYLNII-UHFFFAOYSA-N 245.278 1.445 0 50 BDAA O=C(Nc1nccs1)[C@H]1CCCc2[nH]ncc21 133906544 GFZROZWARYXLKK-ZETCQYMHSA-N 248.311 1.925 0 50 BDAA Cc1nc2c(c(NC3CC=CC3)n1)CCNCC2 72430542 DYXWXQWLKNLIAB-UHFFFAOYSA-N 244.342 1.604 0 50 BDAA CC1(CN2C(=O)c3ccccc3C2=O)OCCO1 44125381 DBPLWNFKMHZONP-UHFFFAOYSA-N 247.250 1.046 0 50 BDAA COC(=O)c1c(C)ccc(C)c1C(=O)O 229282309 POJXDEQEBNIOHC-UHFFFAOYSA-N 208.213 1.788 0 50 BDAA Cc1ncn(C)c1I 139805010 DEAGFVZJXHPTDE-UHFFFAOYSA-N 222.029 1.333 0 50 BDAA C=CC(=O)N[C@@H]1C[C@@]1(F)c1ccccc1 863970615 ORIJTPWEUSWVAG-ZYHUDNBSSA-N 205.232 1.926 0 50 BDAA Cc1cnc([C@@H](C)NC(=O)CCn2ccnc2)[nH]1 534576732 NYPOVVKMMQYCRR-SNVBAGLBSA-N 247.302 1.182 0 50 BDAA C[C@@H]1CN(C)CC[C@@]1(O)C(=O)c1ccccc1 4480557 FVSPEICUIGLILX-RISCZKNCSA-N 233.311 1.572 0 50 BDAA O=Cc1cccc(-c2ccc(C(=O)O)o2)n1 725261165 RFPYBHBWRNCWJC-UHFFFAOYSA-N 217.180 1.852 0 50 BDAA Cc1csc(CN[C@@]23CCC[C@@H]2NCC3)n1 873230118 MHSGPKUYCZPDTG-CMPLNLGQSA-N 237.372 1.826 0 50 BDAA CCC(=O)N=[S@@]1(=O)CCNc2ccccc21 1775989308 KABYDWBYELRXGA-MRXNPFEDSA-N 238.312 1.876 0 50 BDAA O=C(NC[C@@H]1CCOC1)[C@@H]1C[C@H]1c1cccnc1 1335694411 CHQJDMKMJOYJLC-WCFLWFBJSA-N 246.310 1.338 0 50 BDAA C=CC(=O)Nc1ccc2c(=O)onc(C)c2c1 1776000041 WGEDAVNYKRHZHI-UHFFFAOYSA-N 230.223 1.621 0 50 BDAA O=C(O)C1CCC(C(=O)Nc2cc[nH]n2)CC1 701776930 QJCLPBMIJJPUBH-UHFFFAOYSA-N 237.259 1.239 0 50 BDAA CSC(C)(C)CCN1CC[C@@H](C(N)=O)C1 585086146 MMLJEZNHESPADZ-SECBINFHSA-N 230.377 1.325 0 50 BDAA Cc1nc[nH]c1C(=O)N[C@@H]1CCC1(C)C 822921207 CHJKGDGBDPYXSF-MRVPVSSYSA-N 207.277 1.637 0 50 BDAA CCc1ncnc(NCC2(O)CCC2)c1F 230355477 ZFNAFBGGHAEDGD-UHFFFAOYSA-N 225.267 1.505 0 50 BDAA C[C@H]1Oc2cc(F)ccc2[C@H]1NC(N)=O 334205573 XZEBTOUABAMIQD-ANLVUFKYSA-N 210.208 1.316 0 50 BDAA CCn1c(CCCO)nc2ccccc21 13633280 PTFZUBBCQIGQHQ-UHFFFAOYSA-N 204.273 1.981 0 50 BDAA in-vitro CNCc1nn(C2CC2)cc1Br 1848350283 DKTRLACVSOVAHJ-UHFFFAOYSA-N 230.109 1.700 0 50 BDAA Cc1ncc(C(O)(O)C(F)(F)F)s1 1775976794 QCFLOMKTILXINH-UHFFFAOYSA-N 213.180 1.151 0 50 BDAA O=C(CCN1CCOCC1)Nc1ccccc1 19841419 YMNVJDSZHKBYON-UHFFFAOYSA-N 234.299 1.347 0 50 BDAA CC(C)(C)OC(=O)N1[C@H]2CCC[C@H]1CNC2 100492009 IZLGOGRHBJIRNU-UWVGGRQHSA-N 226.320 1.748 0 50 BDAA in-vitro CC[C@@H]1CN(c2ncnc3[nH]ncc23)C[C@@H](C)O1 301296304 YKKNFNOLPHTINV-RKDXNWHRSA-N 247.302 1.357 0 50 BDAA Cc1cc(C)c2[nH]c(=O)c(C=O)cc2c1 287824 SGLNASSZZCFBTP-UHFFFAOYSA-N 201.225 1.957 0 50 BDAA in-vitro O=S(=O)(NC1CC1)c1ccc(F)cc1 450713 QXHJRYPFPZGNNV-UHFFFAOYSA-N 215.249 1.266 0 50 BDAA in-vitro CC1(C)CC2(CC(C)(C)N1)OC[C@H](CO)O2 2504691 MWQYHQBSFLBACS-VIFPVBQESA-N 229.320 1.031 0 50 BDAA in-vitro Cn1ccc(OCc2ccccc2)cc1=O 141962934 VGZNRLNERQOPTI-UHFFFAOYSA-N 215.252 1.964 0 50 BDAA in-vitro CCN(CC)S(=O)(=O)c1ccccn1 34572670 ULJQDMIJAGLPMW-UHFFFAOYSA-N 214.290 1.112 0 50 BDAA in-vitro CCOC(=O)c1cc2c(C)nccn2c1 109126 BLDMGQGNDZKNIH-UHFFFAOYSA-N 204.229 1.819 0 50 BDAA c1cncc(CCCN2CCN3CCC[C@H]3C2)c1 252503710 VFXRRTOOAVTEKM-HNNXBMFYSA-N 245.370 1.794 0 50 BDAA Cc1ncsc1CCN(C)CCCO 300823542 NGNVHNUILKGNII-UHFFFAOYSA-N 214.334 1.308 0 50 BDAA COC(=O)N1CCC(N[C@@H](C)CF)CC1 308934420 NQJQIEMDBRDZJY-QMMMGPOBSA-N 218.272 1.165 0 50 BDAA CN(CC1(O)CCCC1)C(=O)[C@@]1(C)C[C@H]1F 335634477 OXBPBQLQGJRKGX-KOLCDFICSA-N 229.295 1.498 0 50 BDAA CN(C)CCOc1ccccc1C=CC(=O)O 1911706190 RXWVQTNWESJLRH-UHFFFAOYSA-N 235.283 1.725 0 50 BDAA Cc1cc(-c2ccc(N)c3c2OCCO3)n[nH]1 2325809712 ATUCLJMXHITVQE-UHFFFAOYSA-N 231.255 1.739 0 50 BDAA O=C(N[C@H]1C[C@@H](C(=O)O)[C@@H]2C[C@H]12)[C@@H]1CC=CCC1 923204324 NEXODUPTPIENOG-ZIQFBCGOSA-N 249.310 1.568 0 50 BDAA O=C(c1ccco1)N1CCN(C2CCCC2)CC1 115855 ZUEMCMNUXHUGTE-UHFFFAOYSA-N 248.326 1.980 0 50 BDAA C[C@@H]1N(O)C(C)(C)C(c2ccc(F)cc2)=[N+]1[O-] 201494 JXMOARQKBCWQAI-QMMMGPOBSA-N 238.262 1.955 0 50 BDAA CN(c1ccccc1Cl)S(C)(=O)=O 409805 KRLQJSFCKYCRJS-UHFFFAOYSA-N 219.693 1.736 0 50 BDAA Cc1ccc(C(=O)n2cnnc2N)cc1C 460933 NLGIEPHLRWKDDF-UHFFFAOYSA-N 216.244 1.166 0 50 BDAA O=Cc1c[nH]nc1-c1ccc2c(c1)OCO2 4237918 KNGSJLHOXNAMTI-UHFFFAOYSA-N 216.196 1.618 0 50 BDAA C[n+]1ccc(/C=C/c2cc[n+](C)cc2)cc1 4823082 XRIOCMZNEKUBEW-ONEGZZNKSA-N 212.296 1.506 0 50 BDAA CC(=O)NC(=S)Nc1ccc(Cl)cn1 6701129 IUMFXGXTPYONHJ-UHFFFAOYSA-N 229.692 1.568 0 50 BDAA CC(C)Oc1ccc(C(=O)n2cnnc2N)cc1 6746573 BFASFCPCUOWUPE-UHFFFAOYSA-N 246.270 1.336 0 50 BDAA CC[C@H]1Cn2cc(Br)cc2C(=O)N1 307666243 MRCCIESLIKEEAB-ZETCQYMHSA-N 243.104 1.773 0 50 BDAA CCOc1ccccc1CNc1nnnn1CC 8340160 DSWZRYAWYONRFV-UHFFFAOYSA-N 247.302 1.704 0 50 BDAA OC[C@@H]1[C@H](CO)[C@H]2C=C[C@H]1[C@]13C=C[C@@]21CC=CC3 104286622 JVPCDHCRCSVLAW-UKRFAEJPSA-N 244.334 1.912 0 50 BDAA CCOCC(=O)N1CCO[C@@H]2CCCC[C@H]21 67975423 HMRCPNZVXCSVET-GHMZBOCLSA-N 227.304 1.193 0 50 BDAA Nc1nnc([C@@H]2CC(=O)N(c3ccccc3)C2)o1 21663356 SPHFRCNQQCHGFF-MRVPVSSYSA-N 244.254 1.172 0 50 BDAA CCCc1nc(C)cc(N2C[C@@H]3CC[C@H](C2)N3)n1 65372802 PYKUZMGWQKZFQY-TXEJJXNPSA-N 246.358 1.678 0 50 BDAA CCOC(=O)c1cn(C)c(=O)cc1Cl 21993459 WGSWOEOJYNQPRP-UHFFFAOYSA-N 215.636 1.215 0 50 BDAA CCOc1ccc(F)cc1[C@H]1OC(=O)NC1=O 27876910 WMYCHCQVNMDKRL-SECBINFHSA-N 239.202 1.532 0 50 BDAA CC[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C(=O)O 117569705 AYHWHPDMLFMSLP-DTWKUNHWSA-N 243.303 1.964 0 50 BDAA CNc1nc(C)cc(N2CC[C@@H](O)[C@@H](C)C2)n1 229492649 CUNDFUHBNCXRHP-WCBMZHEXSA-N 236.319 1.034 0 50 BDAA Cc1ccc(S(=O)(=O)N=S(C)(C)=O)cc1 4349315 IRNAWARRPQUZDU-UHFFFAOYSA-N 247.341 1.411 0 50 BDAA Cc1occc1C(=O)N(C1CC1)[C@@H](C)C(=O)O 262458733 QIUXSFBPAOVFDE-ZETCQYMHSA-N 237.255 1.666 0 50 BDAA CNC[C@@H](C)CNC(=O)CCC(F)(F)F 132685836 QIWGUZXAMZKSEN-SSDOTTSWSA-N 226.242 1.301 0 50 BDAA C[C@H](CNN[C@H](C)Cc1ccccc1)CN(C)C 71773089 AMWQKRZOKPAZHA-ZIAGYGMSSA-N 249.402 1.910 0 50 BDAA C[C@@H]1CN(CC2CC(F)(F)C2)C[C@H]1CO 334621366 UEJCFDLHZHQRJK-SCZZXKLOSA-N 219.275 1.592 0 50 BDAA COc1ncc(C(=O)O)c(C)c1Br 215666112 JUGSEVNFBJPLBS-UHFFFAOYSA-N 246.060 1.859 0 50 BDAA CCc1cc(C(=O)NCc2cc(C)nn2C)on1 215871520 CUZQAGFZLMBYDF-UHFFFAOYSA-N 248.286 1.209 0 50 BDAA O=C(O)C1CCN(c2ccnc(Cl)n2)CC1 40448626 FHKSKATXLAGIAS-UHFFFAOYSA-N 241.678 1.431 0 50 BDAA CCOC(=O)NCCCCN1CCCCC1 41569461 UQYLZEDBWXRJJC-UHFFFAOYSA-N 228.336 1.999 0 50 BDAA Cn1nc(-c2cncnc2)nc1N1CCCCC1 426594802 IUZNGKKUGSQGST-UHFFFAOYSA-N 244.302 1.262 0 50 BDAA C[C@@H]1CN(Cc2ccccc2C(=O)O)C[C@]1(C)O 91997153 CHPMFWZDRGWLNN-YGRLFVJLSA-N 249.310 1.588 0 50 BDAA CC(=O)N[C@@]12C[C@H]3C[C@@H](C1)C(=O)[C@H](C3)C2 231946724 DNADEDKIQXROFJ-WKMPAONESA-N 207.273 1.270 0 50 BDAA C[C@@H](N)C(=O)N1CCc2cccc(F)c2[C@H]1C 299744535 STSITGIOZTXNJD-RKDXNWHRSA-N 236.290 1.619 0 50 BDAA CCCC1(CNC(=O)[C@@H]2C=CCN2)CCC1 534676014 QGEYCGSETIVJTM-NSHDSACASA-N 222.332 1.601 0 50 BDAA Cc1noc([C@@H](C)NC(=O)c2ccncc2C)n1 471790319 RVUAZDDOXJLASO-MRVPVSSYSA-N 246.270 1.572 0 50 BDAA O=C1CC[C@@H](N2C(=O)c3ccccc3C2=O)C1 71488793 RTIZJQCGWLDNKT-MRVPVSSYSA-N 229.235 1.404 0 50 BDAA in-vitro N[C@H]1[C@H]2CC[C@@H]1CN(CCC(F)(F)F)C2 885938837 AAPAKQVQXZYGEW-AYMMMOKOSA-N 222.254 1.608 0 50 BDAA C=CC(=O)N1CC[C@@H](c2cccnc2OC)C1 888098428 FQJPQBCGQQLMPW-SNVBAGLBSA-N 232.283 1.592 0 50 BDAA C=CC(=O)N1CCC[C@@]2(CCCO2)CC1 1776003502 UUMMNQMJZWEQMN-GFCCVEGCSA-N 209.289 1.734 0 50 BDAA C=CC(=O)N[C@@H](C)c1ccc2nc(O)oc2c1 1335301857 ZKODTAZWGGCJSR-ZETCQYMHSA-N 232.239 1.897 0 50 BDAA C=CC(=O)N1CCO[C@H](c2ccccc2OC)C1 1356521805 YILNWWDPKQYYGP-ZDUSSCGKSA-N 247.294 1.781 0 50 BDAA O=C(O)[C@H]1CC[C@@H](C(=O)O)[C@H]2CCCC[C@@H]12 60138442 FEMXBCRRAJLQAS-FIRGSJFUSA-N 226.272 1.988 0 50 BDAA in-vitro C[C@@H]1CCC[C@H](CNC(=O)C(F)(F)F)N1 306485711 HNLSIYLNAGUXDS-RNFRBKRXSA-N 224.226 1.196 0 50 BDAA CCc1nnc(CN[C@H]2CCC[C@@]2(C)CO)o1 170607227 ABOTXXHEQJLJJA-CABZTGNLSA-N 239.319 1.273 0 50 BDAA CCn1nccc1CN1CCC[C@@H]([C@@H](C)O)C1 195566319 RYCHEEHJNIKPGP-VXGBXAGGSA-N 237.347 1.496 0 50 BDAA Cc1ncsc1-c1nccn1[C@H]1CCNC1=O 1875242806 CKHCKYAODASBLT-QMMMGPOBSA-N 248.311 1.376 0 50 BDAA c1ccc(-c2nccn2[C@@H]2CCNC2)nc1 1875248715 JGAZMOZFFGZSRI-SNVBAGLBSA-N 214.272 1.480 0 50 BDAA CC(=O)N[C@@H]1CCN(c2ccnc(C)c2)C1 335566136 CXYZIDBWUIUSJX-LLVKDONJSA-N 219.288 1.105 0 50 BDAA CC(C)(C)OC(=O)[C@@H]1CNCC12CCC2 757184574 MCCVYTDSDBZMQZ-VIFPVBQESA-N 211.305 1.718 0 50 BDAA CN(C[C@@H]1CCCNC1)C(=O)OC(C)(C)C 16124119 HQZPRFQKDGVCLB-SNVBAGLBSA-N 228.336 1.853 0 50 BDAA in-vitro CC[C@@H](O)CNC(=O)C[C@H]1C[C@H]2CC[C@H]1C2 253032380 SWHMWFUVYPWMTE-NNYUYHANSA-N 225.332 1.700 0 50 BDAA NC(=O)c1ccc(Br)cc1N 34160008 OFXMSVAQRRUVHA-UHFFFAOYSA-N 215.050 1.130 0 50 BDAA in-vitro COC(=O)c1ccc(C2(CN)CC2)cc1 383410415 FJPGGDCQIGWIIB-UHFFFAOYSA-N 205.257 1.464 0 50 BDAA CCCn1nnnc1NCc1ccccc1F 5019394 FMYUMDAHAUUEHG-UHFFFAOYSA-N 235.266 1.834 0 50 BDAA COC(=O)c1ccc(N2CCCC2=O)cc1 218245 DKZFCNDOGOKHQH-UHFFFAOYSA-N 219.240 1.600 0 50 BDAA in-vitro CCCCNS(=O)(=O)c1cccc(O)c1 19733598 CZVOOFFSIWTULX-UHFFFAOYSA-N 229.301 1.471 0 50 BDAA in-vitro CCS(=O)(=O)NCc1ccccc1F 6726256 JVCPTXKUKUVIOR-UHFFFAOYSA-N 217.265 1.265 0 50 BDAA C[C@]1(C(=O)Nc2ccc(=N)[nH]c2)CC1(F)F 335032903 CFGBZUAZYLFQFJ-SECBINFHSA-N 227.214 1.478 0 50 BDAA C[C@H](NCc1ccc(F)cn1)c1nccn1C 341845833 ZHARVPCEQKIIRV-VIFPVBQESA-N 234.278 1.805 0 50 BDAA C[C@@H](NC(=S)c1ccccc1)C(=O)O 330105 AOJKAGLIOPXBSP-SSDOTTSWSA-N 209.270 1.425 0 50 BDAA COCC(=O)N[C@H](C)c1nc2ccccc2[nH]1 200917 PJVYEPKTCPHMAN-MRVPVSSYSA-N 233.271 1.387 0 50 BDAA CSc1cccc(NC(=S)NN)c1 259221 GUGDJPRCHPSEEF-UHFFFAOYSA-N 213.331 1.569 0 50 BDAA O=C(O)Cn1c(=O)sc2cccc(Cl)c21 405492 HYJSGOXICXYZGS-UHFFFAOYSA-N 243.671 1.801 0 50 BDAA in-vitro c1nc2c3c4c(sc3ncn2n1)CCC4 1036628 RWFNDDVZVVYWGL-UHFFFAOYSA-N 216.269 1.828 0 50 BDAA Nc1ccc(S(=O)(=O)O)c2ccccc12 1555329 NRZRRZAVMCAKEP-UHFFFAOYSA-N 223.253 1.669 0 50 BDAA in-vitro CCOC(=O)C(CC)(COC)C(=O)OCC 1760300 BISQXVSECVJNHH-UHFFFAOYSA-N 232.276 1.155 0 50 BDAA CCOCC(=O)Nc1nnc(C(C)(C)C)s1 2735972 LOWWJTHPXYFZLW-UHFFFAOYSA-N 243.332 1.811 0 50 BDAA Cc1ccc(S(=O)(=O)N2CCCC2)s1 2888888 VFQIQVADIZSBSO-UHFFFAOYSA-N 231.342 1.841 0 50 BDAA NC(=O)[C@@H]1CCCN(C[C@H]2CC=CCC2)C1 4021753 CJILWIFEBKFTJW-NWDGAFQWSA-N 222.332 1.540 0 50 BDAA Nc1ccc(NC[C@@H]2CCCO2)c(C(=O)O)c1 4629552 WDIRKHDCKISVHQ-VIFPVBQESA-N 236.271 1.558 0 50 BDAA CCOC[C@@H]1CCN(C(=O)[C@@H]2[C@H]3CCC[C@H]32)C1 248330596 DPGSDKATJUEEQX-NDBYEHHHSA-N 237.343 1.918 0 50 BDAA O=C1CC[C@@H](CCC(=O)OCc2ccccc2)N1 27556697 DFIPKFMAIKHPTC-LBPRGKRZSA-N 247.294 1.789 0 50 BDAA Cc1cc(=O)nc(NC(=N)NC2CCCCC2)[nH]1 20423483 VOOTVNIUXKUGME-UHFFFAOYSA-N 249.318 1.347 0 50 BDAA CN(C)CCNC(=O)Oc1ccccc1 8729984 WKOSQASLWPAQCE-UHFFFAOYSA-N 208.261 1.337 0 50 BDAA in-vitro COc1c(C(C)=O)c(=O)[nH]c2ccccc12 1382803 QGMICPWQCVLUIG-UHFFFAOYSA-N 217.224 1.739 0 50 BDAA COc1ccc(/C=C/C(=O)NCCC(=O)O)cc1 2635356 CRPNSNIDMGEYJV-QPJJXVBHSA-N 249.266 1.299 0 50 BDAA CCn1c(C)cc(C(=O)N2CCC[C@H]2CN)c1C 237202716 DEKUTHRCXGUCOS-LBPRGKRZSA-N 249.358 1.688 0 50 BDAA CCC(=O)N=c1ccc(C(F)(F)F)n[nH]1 335202691 KKQDAVMGMNJODN-UHFFFAOYSA-N 219.166 1.266 0 50 BDAA C[C@@H](N[C@@H](CCO)C(C)(C)C)c1ncc[nH]1 286275148 VSTFQCZRKIMLIJ-ZJUUUORDSA-N 225.336 1.857 0 50 BDAA O=c1c2cnc3ccnn3c2ccn1C1CC1 40387544 DBMYEMYSJKNNTC-UHFFFAOYSA-N 226.239 1.379 0 50 BDAA Oc1ncc(Br)c(Cl)n1 238700375 CZLIGKOYXMUAPG-UHFFFAOYSA-N 209.430 1.598 0 50 BDAA Cc1ncncc1C(=O)N1CCC2(CCO2)CC1 97463484 YXNPDPBVKWMGPN-UHFFFAOYSA-N 247.298 1.180 0 50 BDAA Cn1cc(NC(=O)[C@@H]2C[C@H]3C=C[C@H]2C3)cn1 298450620 JQLDZVTUQRHYMZ-ATZCPNFKSA-N 217.272 1.571 0 50 BDAA COC(=O)[C@@H]1[C@H](C)[C@H]2CC[C@@]1(C)CC2=O 257356938 LFCRFMXPHJHWJU-LBRZWBMMSA-N 210.273 1.801 0 50 BDAA Cc1nonc1Cn1ccnc1-c1cnsc1 1940198027 ILELHRUTNKSMKJ-UHFFFAOYSA-N 247.283 1.746 0 50 BDAA CC(C)(C)[C@@H](CN1CCCC1)NS(C)(=O)=O 820701078 HXNJTFDKGZSXAW-SNVBAGLBSA-N 248.392 1.046 0 50 BDAA Cc1ccc2n[nH]cc2c1[C@@H]1C[C@@H](C)[C@@H](N)CN1 757213575 PRHBPHJMLSRTCP-CDMKHQONSA-N 244.342 1.869 0 50 BDAA C=CC(=O)NCc1ccc2c(c1)CCCO2 1875367951 CVFSBWZSRXHKCV-UHFFFAOYSA-N 217.268 1.814 0 50 BDAA C=CC(=O)NCc1ccc2cn(C)nc2c1 888098893 WBFOKMWPVSWJQC-UHFFFAOYSA-N 215.256 1.376 0 50 BDAA C=CC(=O)N[C@H](CO)[C@@H]1CCc2ccccc21 1776003830 BBJBBRUOWJGACA-CHWSQXEVSA-N 231.295 1.380 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@H](O)C(F)(F)C1 82049750 GISYXRBCSOIMTM-ZETCQYMHSA-N 237.246 1.623 0 50 BDAA in-vitro O=C(NCc1nc(C(F)F)no1)C1CC1 633480535 OGLSIJAOTJPPKP-UHFFFAOYSA-N 217.175 1.033 0 50 BDAA C/C=C(\C)C(=O)N1CCC[C@@H]([C@H](C)N)C1 584908153 YSCOJTNVPYCWEG-LTJOXERKSA-N 210.321 1.538 0 50 BDAA COCC1CN(C(=O)C[C@H]2C[C@H]3CC[C@H]2C3)C1 585126863 KBAWWDYHYPVJTJ-WCFLWFBJSA-N 237.343 1.918 0 50 BDAA CC(C)(C)OC(=O)N[C@@H]1C[C@H]2[C@@H](C1)[C@@H]2C(=O)O 307027127 LIVZOLVZWRXCMW-WKALFLHCSA-N 241.287 1.620 0 50 BDAA O=S(=O)(c1cscn1)N1C[C@H]2CCC[C@H]21 335349985 NGEWCNIGLCGTRR-HTQZYQBOSA-N 244.341 1.316 0 50 BDAA OCCNCc1cccc(Br)c1 2862243 PWFAZOJNSCGBPM-UHFFFAOYSA-N 230.105 1.531 0 50 BDAA in-vitro OC[C@@H]1CCCN(Cc2cccnc2)C1 5331412 FNXJMDSDUPCAOP-GFCCVEGCSA-N 206.289 1.286 0 50 BDAA Cc1ccc(-c2nnnn2CCC(=O)O)cc1 13998387 FBSJCALFFZDCAU-UHFFFAOYSA-N 232.243 1.123 0 50 BDAA CCCNS(=O)(=O)Cc1cccc(C)c1 16576967 NAKISJGHXYBFIB-UHFFFAOYSA-N 227.329 1.824 0 50 BDAA C[C@H](N[C@@H]1CC(=O)N(C)C1=O)c1ccccc1 19881564 OTIMFDDQWBRHNR-GXSJLCMTSA-N 232.283 1.095 0 50 BDAA O=C(Cc1ccccn1)NC[C@H]1CC1(F)F 1857695110 UORZUVAOKIXUAB-MRVPVSSYSA-N 226.226 1.396 0 50 BDAA C=CC(=O)N1CCC[C@H]1c1ccccn1 848978956 DQBKSBDBWBJMSX-NSHDSACASA-N 202.257 1.931 0 50 BDAA O=S(=O)(O)c1ccc2c(c1)CCCC2 5845038 CTEWUQNEQPLMMJ-UHFFFAOYSA-N 212.270 1.812 0 50 BDAA in-vitro COc1cccc(CNCC(C)(C)CN)c1 258844355 WRDDSDTWGIRGGA-UHFFFAOYSA-N 222.332 1.770 0 50 BDAA O=C1C[C@H]2COC[C@@H](C1)N2Cc1ccccc1 34616026 QNGMGMDGAYWQHD-BETUJISGSA-N 231.295 1.619 0 50 BDAA in-vitro NC[C@@]1(O)CCc2cc(Br)ccc21 116447893 RZJKEXLZOYPNSM-JTQLQIEISA-N 242.116 1.542 0 50 BDAA COC(=O)[C@H]1CCC[C@@H]1NCc1cncs1 225397347 BGPNEJHQFYHRGZ-UWVGGRQHSA-N 240.328 1.574 0 50 BDAA Cc1occc1C(=O)N(C)C1CCC(O)CC1 225448328 XFTALOAJCACNFQ-UHFFFAOYSA-N 237.299 1.964 0 50 BDAA COC(=O)c1[nH]c2c(c1N)C(=O)CC(C)(C)C2 22023389 UPFUGTKDQRMLHD-UHFFFAOYSA-N 236.271 1.539 0 50 BDAA CCCc1noc(CN2C[C@@H](C)OC[C@H]2C)n1 240412847 FOGIXSLMNHTELL-NXEZZACHSA-N 239.319 1.631 0 50 BDAA CCNC(=S)Nc1cccc(C(=O)OC)c1 136278 CEWNXWJNUZLKEN-UHFFFAOYSA-N 238.312 1.780 0 50 BDAA O=Cc1c(Cl)[nH]c(=O)n1-c1ccccc1 304986 WAKKAEWUOCJXJF-UHFFFAOYSA-N 222.631 1.632 0 50 BDAA Cc1ccc(C(=O)N2CCOCC2)cc1 366420 AUJPGGARDMBNMW-UHFFFAOYSA-N 205.257 1.467 0 50 BDAA CCOC(=O)[C@@H]1CCN(C)c2ccccc2C1=O 401342 FVQGLBINDBXHNI-LLVKDONJSA-N 247.294 1.889 0 50 BDAA Nc1c(N)n(Cc2ccccc2)c(=S)[nH]c1=O 402025 SXVNECJTWLYDEA-UHFFFAOYSA-N 248.311 1.119 0 50 BDAA COc1ccc2[nH]c(C(=O)N(C)C)cc2c1 1583568 SYUDWKXSBCRQMN-UHFFFAOYSA-N 218.256 1.878 0 50 BDAA CCOCC(=O)Nc1ccc(C(=O)OC)cc1 2191131 JLRFFDIOAGONTR-UHFFFAOYSA-N 237.255 1.448 0 50 BDAA Cc1[nH]cnc1I 4352766 YKQGANWRJDKVAD-UHFFFAOYSA-N 208.002 1.323 0 50 BDAA in-vitro C[C@H]1CCC(CC(=O)O)(CC(=O)O)C1 4759604 NSIWGWOIAUQJFI-ZETCQYMHSA-N 200.234 1.742 0 50 BDAA O=C1c2ccccc2C(=O)N1C[C@H]1CS1 4950874 GTCCDZBQJAYKTO-ZETCQYMHSA-N 219.265 1.398 0 50 BDAA NC(=O)C1CCN(C[C@H]2C[C@H]3C=C[C@H]2C3)CC1 100416368 INNMPAAVOYMDSG-WCFLWFBJSA-N 234.343 1.396 0 50 BDAA CCCc1cc(=O)n2nc(SC)nc2[nH]1 100125771 DXWJNELAVKZGFR-UHFFFAOYSA-N 224.289 1.092 0 50 BDAA COC(=O)[C@@H]1CC[C@@H](CBr)C1 116795805 RJCDRLMUQNCVTP-RNFRBKRXSA-N 221.094 1.971 0 50 BDAA Cc1nsc(N[C@H]2CCN3CCC[C@H]3C2)n1 252517543 LCQJZTOZBSFLBE-UWVGGRQHSA-N 238.360 1.885 0 50 BDAA O=C(N[C@@H]1CC[S@](=O)C1)[C@H]1C[C@H]1C1CCC1 252516289 RHPBJASQDKWFQQ-INLINHOESA-N 241.356 1.060 0 50 BDAA C[C@@H]1C[C@@H]1C(=O)N1CCC[C@@H](C)[C@H]1CN 242263385 XYOHEPPCIUBUHN-CHWFTXMASA-N 210.321 1.228 0 50 BDAA O=C1c2ccncc2C(=O)N1Cc1ccccc1 104052 YMGCUHGBTMPMCZ-UHFFFAOYSA-N 238.246 1.878 0 50 BDAA C[C@@H]1CN(C2CCN(C)CC2)C[C@@H](C)O1 220430 DBPYSMQZAZRHAF-GHMZBOCLSA-N 212.337 1.190 0 50 BDAA O=C(c1ccoc1)N1CCC(F)(F)C1 335830297 VJTCHAZMHWMRFR-UHFFFAOYSA-N 201.172 1.761 0 50 BDAA NC(=O)Cn1c([C@H]2CCCO2)nc2ccccc21 32498011 WVJSXIHGQAXSID-LLVKDONJSA-N 245.282 1.373 0 50 BDAA C[C@@H](c1ccccc1F)S(C)(=O)=O 129487963 DSXUBEUCCGPDOZ-ZETCQYMHSA-N 202.250 1.931 0 50 BDAA C[C@]1(C(=O)NOCCO)[C@H]2Cc3ccccc3[C@@H]21 368186664 UXSFVWNCSVZAPQ-OBJOEFQTSA-N 247.294 1.003 0 50 BDAA COc1cc(Cl)ccc1S(=O)(=O)N(C)C 32498281 KQENEDVFQHXPJV-UHFFFAOYSA-N 249.719 1.599 0 50 BDAA C[C@@H](CC(=O)N1CCC[C@H](N)C1)c1ccncc1 158515556 TZFBHEHMVJCFOR-AAEUAGOBSA-N 247.342 1.525 0 50 BDAA CCC1(COCC2(CC)COC2)COC1 34049984 FNYWFRSQRHGKJT-UHFFFAOYSA-N 214.305 1.856 0 50 BDAA O=C(CCCCO)[C@@]1(O)CC[C@@]12CCCCO2 43214715 RIQFWXFIPBYEGK-STQMWFEESA-N 242.315 1.182 0 50 BDAA C[C@H]1[C@@H](c2ccccc2)OC[C@@H](C)N1CC(=O)O 225450109 BPZCEEJRYFYWHQ-SUNKGSAMSA-N 249.310 1.922 0 50 BDAA CC(=O)CCN(C)C(=O)OC(C)(C)C 82382187 XIYYCJHSYGWXMA-UHFFFAOYSA-N 201.266 1.832 0 50 BDAA O=C1N[C@@H]2[C@@H]1[C@H]1c3ccccc3[C@H]2[C@H]2C[C@@H]12 230116249 RENOCYNINGFNNH-OKGQBYDBSA-N 211.264 1.632 0 50 BDAA OC[C@@H]1CC[C@H](Nc2ccc(F)cn2)C1 296414458 WXNLBJDYCUTKPI-SCZZXKLOSA-N 210.252 1.794 0 50 BDAA O=C(O)[C@@H]1[C@@H]2C=C[C@@H]3[C@@H]2[C@@H]2[C@H](C=C[C@@H]12)[C@H]3C(=O)O 247379305 IWODBGOLHQAYHC-KTDUUTKOSA-N 246.262 1.252 0 50 BDAA O=C(O)C(=O)c1ccc(O)c(C(F)(F)F)c1 258268420 WDAIUNLPLXJZBZ-UHFFFAOYSA-N 234.129 1.678 0 50 BDAA CC(C)(C)OC(=O)N1CC(F)(F)C2(CNC2)C1 238172137 SHDSDRJLIUSZTR-UHFFFAOYSA-N 248.273 1.462 0 50 BDAA FC1=CCN(C(=S)NCC2CC2)C1 2325808007 SAAXVNXVFSMXGF-UHFFFAOYSA-N 200.282 1.440 0 50 BDAA Cn1cc(NC(=O)c2ncn3ccccc23)cn1 1875324346 UFDUCAPPLYXDPJ-UHFFFAOYSA-N 241.254 1.320 0 50 BDAA C[C@@H](C(=O)N1CCC[C@@H](c2cnn[nH]2)C1)C1CC1 1775985532 JJAAODAESSDFAM-MWLCHTKSSA-N 248.330 1.557 0 50 BDAA O=C(Cc1ccsc1)Nc1ccc(O)nn1 170607540 KCEVHBLBAODPST-UHFFFAOYSA-N 235.268 1.425 0 50 BDAA COC(=O)[C@@H]1CCN(C(=O)C2CC2)C[C@@H]1C 170610029 QUZUYVMFCKBICX-WCBMZHEXSA-N 225.288 1.054 0 50 BDAA Cc1cc(C(=O)NC2Cc3ccccc3C2)[nH]n1 186780187 KZJOFHJYDPBHKR-UHFFFAOYSA-N 241.294 1.615 0 50 BDAA CC[C@H](NC(=O)C1(C)COC1)c1ccnn1C 1857681153 ABTZOGFYZULUTD-VIFPVBQESA-N 237.303 1.024 0 50 BDAA CN(C)c1ncccc1-c1cncc(C(=O)O)n1 1875249600 IGPTUYZSYSFYAT-UHFFFAOYSA-N 244.254 1.303 0 50 BDAA COc1ccc(CNC[C@H]2CCCO2)cc1 357588 ZJXNNHXMTOVMHI-CYBMUJFWSA-N 221.300 1.964 0 50 BDAA in-vitro Cc1noc(C(=O)N[C@H]2C[C@@H](N)C23CCC3)c1C 1615555652 VXFXBQHUVLRXGY-ZJUUUORDSA-N 249.314 1.291 0 50 BDAA COc1cc(OC)c(C=O)c(O)c1C=O 2382638 KMBLGUFRZSQVSJ-UHFFFAOYSA-N 210.185 1.034 0 50 BDAA in-vitro CC(C)(C)OC(=O)NN1CCCCC1 5284098 FRHOQDDDDFBHGW-UHFFFAOYSA-N 200.282 1.912 0 50 BDAA in-vitro O=c1[nH]cnc2cc(Br)ccc12 7738290 FUGKKMYSCAYXJJ-UHFFFAOYSA-N 225.045 1.686 0 50 BDAA in-vitro COc1ccccc1O[C@H](C)C(=O)NC(C)C 8498301 ZAGOAHODZBMFLY-SNVBAGLBSA-N 237.299 1.987 0 50 BDAA O=c1[nH]c(-c2ccncc2)nc2ccccc12 8673102 QYVWMIMELRGQGM-UHFFFAOYSA-N 223.235 1.985 0 50 BDAA in-vitro O=C(NC1CC1)c1ccc(C(F)(F)F)[nH]1 334670537 PVOZMXRBYFDUEX-UHFFFAOYSA-N 218.178 1.926 0 50 BDAA Cc1noc(-c2ccc(C(=O)O)cc2)n1 12370444 KXXLPIJOPGBFTA-UHFFFAOYSA-N 204.185 1.743 0 50 BDAA in-vitro COc1cc(Cl)cc(CO)c1OC 34593087 FONBQQWMSUSTHT-UHFFFAOYSA-N 202.637 1.850 0 50 BDAA in-vitro CNCc1cccc(Br)n1 12370884 UXUZAQVJXNKSIZ-UHFFFAOYSA-N 201.067 1.564 0 50 BDAA CNC(=O)c1ccnc(Br)c1 2524935 VHTGUQFOXREDMP-UHFFFAOYSA-N 215.050 1.204 0 50 BDAA in-vitro Cc1ccc(NC(=O)[C@H]2CCCN2)c2[nH]ncc12 261905775 XGOGUTHTWFDKMU-LLVKDONJSA-N 244.298 1.562 0 50 BDAA CCCN(CC(=O)O)C(=O)c1cnccc1C 262360777 IPFQMRHHYCJFFH-UHFFFAOYSA-N 236.271 1.327 0 50 BDAA O=C1COc2ccc(-c3cncc(O)c3)cc2N1 1236582374 YXWWJZAOFNTMKN-UHFFFAOYSA-N 242.234 1.785 0 50 BDAA Cc1cccc(C)c1OCC(=O)N(C)C 20064371 FAIOXTMCCOIKPK-UHFFFAOYSA-N 207.273 1.770 0 50 BDAA NCCCC(=O)N1CCC[C@@H]1C1CCC1 157378436 XHYXWSZTCWZRQC-LLVKDONJSA-N 210.321 1.516 0 50 BDAA C[C@H](NC(=O)c1ccncc1)C(C)(F)F 335470792 MBLUKARNDXTRAK-ZETCQYMHSA-N 214.215 1.855 0 50 BDAA C[C@H](N)C(=O)NCc1ccc2occc2c1 659341699 ZNSKRJZFMAJFEX-QMMMGPOBSA-N 218.256 1.396 0 50 BDAA S=C(Cc1cccnc1)N1CCOCC1 75641 GTBVCLWBSABWPA-UHFFFAOYSA-N 222.313 1.284 0 50 BDAA C[C@]1(CO)COC(COc2ccccc2)=N1 1431549 ZCMJTBAWOCMVFW-LBPRGKRZSA-N 221.256 1.245 0 50 BDAA CC[C@H](C(=O)O)n1cc(Br)cn1 2535194 YEHBONHWZVDARH-ZCFIWIBFSA-N 233.065 1.681 0 50 BDAA O=C(O)CCSc1nnc(-c2ccco2)o1 8362655 WSAWRDUGLYWWQU-UHFFFAOYSA-N 240.240 1.896 0 50 BDAA O=C(O)[C@H]1C=CCN1C(=O)c1ccccc1 143496061 YMFHQDGEBVWCRJ-SNVBAGLBSA-N 217.224 1.152 0 50 BDAA Cn1cnc(CNCc2ccc(F)cc2)c1 309264100 IYHDIJIDUJXOMJ-UHFFFAOYSA-N 219.263 1.849 0 50 BDAA Cc1c(N)c(=O)n(-c2ccccc2)n1C 61079 RLFWWDJHLFCNIJ-UHFFFAOYSA-N 203.245 1.067 0 50 BDAA biogenic,in-vitro NCC(=O)N1CCC2(C=Cc3ccccc32)CC1 5092801 OBRBZKLMIUDZTC-UHFFFAOYSA-N 242.322 1.532 0 50 BDAA C[C@@H]1C[C@@H](Nc2cnc(C(=O)O)cn2)CCO1 235357143 ZQLDQJYCVZLMNB-SFYZADRCSA-N 237.259 1.154 0 50 BDAA Cc1nc2nccc(-c3cccnc3)n2n1 39593896 FMBAVHNLOFEBRZ-UHFFFAOYSA-N 211.228 1.495 0 50 BDAA CCOC(=O)[C@@H](C(C)=O)C(=O)Nc1ccccc1 34397938 MRTIPUVIZFFIRM-NSHDSACASA-N 249.266 1.393 0 50 BDAA CC[C@@H]1OCCC[C@@H]1C(=O)Nc1cn[nH]c1 335282565 ADRUJSSKRHSWQG-UWVGGRQHSA-N 223.276 1.553 0 50 BDAA CCS(=O)(=O)N[C@H](c1ccccn1)C(C)C 76833775 UIKWWRUUMZUZOM-NSHDSACASA-N 242.344 1.718 0 50 BDAA N=c1sccn1C[C@H](O)c1cccs1 196582531 UQSLEILJOSBZCR-ZETCQYMHSA-N 226.326 1.824 0 50 BDAA O=C(C[C@H]1CCCO1)Nc1ccncc1F 179094404 ZTWPHPYXNQUWMY-MRVPVSSYSA-N 224.235 1.728 0 50 BDAA CCc1cc(-c2nc(C)nn2CC(=O)O)ccn1 97604060 DKYVCQQMTYHJKO-UHFFFAOYSA-N 246.270 1.296 0 50 BDAA COC(=O)c1ccc2c(c1)OCC[C@H]2O 146223367 LFICZGOSAKNVIV-SECBINFHSA-N 208.213 1.289 0 50 BDAA CCn1cc(-c2nc([C@H]3CCOC3)no2)c(C)n1 96147957 VZOFOCXWDKTZDA-VIFPVBQESA-N 248.286 1.765 0 50 BDAA O=S1(=O)C[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C=C[C@H]43)[C@H]2C1 247355908 XVHVDAARNKCOKB-PQTSNVLCSA-N 222.309 1.265 0 50 BDAA CCOC(=O)c1cnn2cc(F)ccc12 115762081 ZLZKMWIDSKGQON-UHFFFAOYSA-N 208.192 1.650 0 50 BDAA CC(C)OCCNc1cnn(-c2ncccn2)c1 585137301 RKQPUGZVYLDZBP-UHFFFAOYSA-N 247.302 1.499 0 50 BDAA Cc1c(C(=O)N2CCN(C)[C@@H](C)C2)ccn1C 584892774 UKFHMUQTSRACEH-JTQLQIEISA-N 235.331 1.110 0 50 BDAA COC(=O)[C@H]1CCN1Cc1ccccc1 66351477 CTFFWKWHYDAMKP-LLVKDONJSA-N 205.257 1.434 0 50 BDAA in-vitro Cc1cc2c[nH]nc2cc1[C@@H]1NC[C@@H](N)C[C@H]1C 757209075 FOMAYWCETVDHGL-OLUVUFQESA-N 244.342 1.869 0 50 BDAA O=C(N1CCc2c(F)cccc21)[C@]12CNC[C@H]1C2 1875335644 ASKBWZIYMNHZRJ-YMTOWFKASA-N 246.285 1.324 0 50 BDAA C=CC(=O)N[C@H]1c2cccc(F)c2O[C@H]1C 1875366349 CJMBTVOIOAAZKE-WRWORJQWSA-N 221.231 1.950 0 50 BDAA CC1(C)COCC[C@H]1Nc1cnn(CCO)c1 1875285088 CDMKKZSUMPXBIU-LLVKDONJSA-N 239.319 1.102 0 50 BDAA CC[C@H](N)C(=O)N(C[C@H]1C[C@H]1C)C(C)C 118967931 INTCXZSOEZECBY-MXWKQRLJSA-N 212.337 1.617 0 50 BDAA C=CC(=O)NC1(c2ccnc(SC)n2)CC1 1775997392 GSNWPBZAJLSGEM-UHFFFAOYSA-N 235.312 1.490 0 50 BDAA CCNC(=O)c1cncc(Br)c1 38537614 LBNZQARQDQMTGO-UHFFFAOYSA-N 229.077 1.594 0 50 BDAA in-vitro Cn1cnnc1SCCCN1CCCC1 188207567 LYLMQOVZZMCNPJ-UHFFFAOYSA-N 226.349 1.393 0 50 BDAA Cc1cc(N2C(=O)[C@H]3C[C@@H](C)CCN3C2=O)no1 225452932 BDMXPNGHFBOBRV-IONNQARKSA-N 249.270 1.550 0 50 BDAA O=[N+]([O-])c1ccc(-c2cnc3nonc3n2)cc1 196315399 CPCYONHBPOBSFB-UHFFFAOYSA-N 243.182 1.588 0 50 BDAA O[C@H]1C[C@H]2CN(c3cnc4ccccc4n3)C[C@@H]12 1857680214 IGLGODQYVUWSDZ-CWSCBRNRSA-N 241.294 1.447 0 50 BDAA NC(=O)c1ccc(OC[C@@H]2CCCO2)cc1 3422068 NBXYEYDZHYVHFD-NSHDSACASA-N 221.256 1.343 0 50 BDAA in-vitro Nc1c2c(nc3c4c(nn13)CCC4)CCC2 3882737 DKJLZDLLDSQAOK-UHFFFAOYSA-N 214.272 1.289 0 50 BDAA in-vitro CC1(C(=O)NCC[C@H]2CC=CCC2)COC1 529865224 CWRZITQLTAXAFR-NSHDSACASA-N 223.316 1.886 0 50 BDAA CN(CC(F)F)C(=O)Nc1cnns1 334709172 YNQBYWMXUVOJAV-UHFFFAOYSA-N 222.220 1.267 0 50 BDAA COC[C@H](C)NC(=O)N1C[C@@H]2[C@H]3CC[C@@H](C3)[C@H]21 257365131 UFRXKDWWOMBPMA-KKJSVHSVSA-N 238.331 1.461 0 50 BDAA CCc1cnc(N)nc1NC[C@@H]1CCCCO1 1704310534 ZVKXQUZNPFNMRO-JTQLQIEISA-N 236.319 1.602 0 50 BDAA O=c1[nH]c2cccc(Br)c2c(=O)o1 34434133 YELXVMUMHRDCKE-UHFFFAOYSA-N 242.028 1.244 0 50 BDAA in-vitro CC[C@@]12C[C@H]1CN(c1ncccc1C(N)=O)C2 1772810668 NSHZIVLRCIECKQ-ZANVPECISA-N 231.299 1.417 0 50 BDAA CCC(=O)N[C@H]1CCc2nc(N)sc2C1 12647704 VVPFOYOFGUBZRY-LURJTMIESA-N 225.317 1.109 0 50 BDAA in-vitro Cc1ccc2c(c1)c(=O)c(C(=O)O)cn2C 117364 BRENAYCUDGIHED-UHFFFAOYSA-N 217.224 1.545 0 50 BDAA biogenic,in-vitro COC(=O)c1sc2nccnc2c1N 2557577 PSFBMJMQOVCYFD-UHFFFAOYSA-N 209.230 1.060 0 50 BDAA in-vitro CCN(CC)C(=O)N1CCC(C(=O)O)CC1 19982209 ZOAYBBWITZNRCB-UHFFFAOYSA-N 228.292 1.245 0 50 BDAA in-vitro CCCN(CCC)CCN1CCNCC1 19943301 NQRQMDMOABSDEK-UHFFFAOYSA-N 213.369 1.014 0 50 BDAA in-vitro O=C(N[C@H]1C=CCC1)c1cn2cccnc2n1 855423525 DTDJXKPQZGOSHR-VIFPVBQESA-N 228.255 1.178 0 50 BDAA Cc1ncc(CC(=O)NOCc2ccccn2)o1 909518263 WXOLYJKRUXJPNC-UHFFFAOYSA-N 247.254 1.169 0 50 BDAA CN(CC[C@@H]1COCCO1)CC1CCOCC1 1775981495 ABWMKOZVMMFVAP-CYBMUJFWSA-N 243.347 1.150 0 50 BDAA CC(C)(N)C(=O)Nc1cc(F)ccc1O 335522608 ZHENKYWRNSARBS-UHFFFAOYSA-N 212.224 1.207 0 50 BDAA O=C(O)[C@H]1CC(=O)N(Cc2ccc(F)cc2)C1 161826 IYAFJFDPMVQTJO-VIFPVBQESA-N 237.230 1.259 0 50 BDAA CNc1nc(NC(C)C)nc(SC)n1 2040064 HCRWJJJUKUVORR-UHFFFAOYSA-N 213.310 1.456 0 50 BDAA in-vitro CCCN1Cc2nnc(C3CCC3)n2[C@@H](C)C1=O 2356144934 SJJLAENZMUSJSN-VIFPVBQESA-N 248.330 1.859 0 50 BDAA Cc1cccc(OCC(=O)OCCN(C)C)c1 2817268 BTTUCDDTBYABLV-UHFFFAOYSA-N 237.299 1.479 0 50 BDAA Cc1ccc(S(=O)(=O)C(F)F)cc1 3167800 MIENFRAZJABQIZ-UHFFFAOYSA-N 206.213 1.991 0 50 BDAA O=c1c(N2CCOCC2)coc2ccccc12 4110038 DBSFOQMKGXPWOB-UHFFFAOYSA-N 231.251 1.630 0 50 BDAA CCS(=O)(=O)Nc1ccc(C)c(F)c1 6726385 IVLLYBVKRBVFQP-UHFFFAOYSA-N 217.265 1.896 0 50 BDAA CCOC(=O)c1cnc(C(C)C)[nH]c1=O 50103047 UNLGDDICUOMAIG-UHFFFAOYSA-N 210.233 1.070 0 50 BDAA O=C(O)[C@H]1[C@H]2C=C[C@H]([C@H]1C(=O)O)[C@@H]1CC[C@@H]21 104110713 PWUOHXABKPBCCJ-MHCVYJKHSA-N 222.240 1.230 0 50 BDAA CC(C)(c1ccc(N)cc1)S(C)(=O)=O 117888094 IJTJVQWJNYIIFV-UHFFFAOYSA-N 213.302 1.549 0 50 BDAA O=C([C@@H]1CCCO1)N1CC[C@@]2(CCCOC2)C1 252509271 YJAKCGMKVXUGIH-AAEUAGOBSA-N 239.315 1.195 0 50 BDAA Cc1nc(N2CC(O)C2)ccc1Br 230078031 VRFSCCYAMUTCQI-UHFFFAOYSA-N 243.104 1.333 0 50 BDAA Cc1ccc(S(=O)(=O)c2ncccc2N)cc1 1383734 LEILGWGBFNXOBK-UHFFFAOYSA-N 248.307 1.805 0 50 BDAA C[C@@]1(CCc2ccccc2)OC(=O)N[C@]1(C)O 1421477 SSVGCPJHIGGIFS-QWHCGFSZSA-N 235.283 1.826 0 50 BDAA Nc1nc(-c2ccc3c(c2)NC(=O)CO3)cs1 2548749 ABNPNGOJWAZAGV-UHFFFAOYSA-N 247.279 1.723 0 50 BDAA O=C(O)CCc1ccc(-n2cnnc2)cc1 12429193 OYKWSABIJJQOFT-UHFFFAOYSA-N 217.228 1.285 0 50 BDAA CC(C)(C)OC(=O)C(=O)c1ccc(F)nc1F 31176448 XYHCOPQELBEQAZ-UHFFFAOYSA-N 243.209 1.884 0 50 BDAA CC(C)(C)c1cc(CN2CC[C@H]3CNC[C@H]32)n[nH]1 77304011 OJOSUXLKLNKEAE-CMPLNLGQSA-N 248.374 1.501 0 50 BDAA O=C(/C=C/c1ccc[nH]1)N1CC[C@@](O)(C2CC2)C1 373345897 RRVPDPSIFJBHAA-GJBLVYBDSA-N 246.310 1.401 0 50 BDAA COC(=O)CC(=O)Cc1ccc(F)c(F)c1 36532559 IAZITLRYEREOAD-UHFFFAOYSA-N 228.194 1.640 0 50 BDAA CCc1occc1C(=O)N1C[C@@H](F)C[C@H]1CO 334386538 OMJCFMAAKWASEC-IUCAKERBSA-N 241.262 1.387 0 50 BDAA NC(=O)c1ccc(NCc2ccccc2)c(N)c1 35059357 WLHCSEBRNHHRET-UHFFFAOYSA-N 241.294 1.980 0 50 BDAA CC1CCN(CC(=O)N2CC(CF)C2)CC1 335493225 XPJNKDLVQWWBOF-UHFFFAOYSA-N 228.311 1.146 0 50 BDAA CC1(C)C[C@@H]1C(=O)NCCCN1CCCC1=O 130237470 QKJTTYVMSBYSPC-SNVBAGLBSA-N 238.331 1.161 0 50 BDAA O=C([C@H]1C[C@@]12CCOC2)N1CCCc2n[nH]cc21 336546970 SJEAEBCUMHPWMA-NOZJJQNGSA-N 247.298 1.116 0 50 BDAA CC[C@@H](NC(=O)CCSC)c1ncnn1C 223153938 PJUHSBURXDDLKB-MRVPVSSYSA-N 242.348 1.136 0 50 BDAA CC(C)[C@H](O)C(=O)N1CCC=C(F)C1 291483723 ANLXYEJIMRMWIT-VIFPVBQESA-N 201.241 1.089 0 50 BDAA NS(=O)(=O)CC[C@H]1CCc2ccccc21 144469064 ZSFJCCBRANSLIL-SNVBAGLBSA-N 225.313 1.395 0 50 BDAA CC(C)(C)OC(=O)NC1(C(=N)N)CCC1 238121197 HYTUHZVOPTUWLA-UHFFFAOYSA-N 213.281 1.370 0 50 BDAA CC(=O)N(CCN)c1c(C)cccc1C 96027725 PMHNWZPCIKARBO-UHFFFAOYSA-N 206.289 1.615 0 50 BDAA CC(=O)NC(C)(C)C[C@@H](C)NCC1(CO)CC1 534667821 SMMAYMBJUOCOGK-SNVBAGLBSA-N 242.363 1.042 0 50 BDAA C=CC(=O)N1CCCCC[C@H]1c1ncon1 952994666 FVWVPKNJGOGVII-VIFPVBQESA-N 221.260 1.699 0 50 BDAA CC[C@H](C)N(CC)C(=O)/C=C/c1cnc(N)nc1 952979058 FPWHCSTVUQBJQY-FGEFZZPRSA-N 248.330 1.719 0 50 BDAA C=CC(=O)NCCCOCC(F)(F)F 1335284291 RINPCOVJKJJYHT-UHFFFAOYSA-N 211.183 1.258 0 50 BDAA C=CC(=O)N1[C@H]2CC[C@H]1c1cnc(CC)nc1C2 1356521482 UYEBBKVVSPAEQB-CABZTGNLSA-N 243.310 1.813 0 50 BDAA O=C(NC[C@@H]1CCCO1)C1[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]12 247648246 PASYWQCPRQOFMP-KKJSVHSVSA-N 235.327 1.574 0 50 BDAA CC/C=C(\C)C(=O)N(CC(=O)O)CC(C)C 219572177 WRGYQMHQIBJKNZ-UXBLZVDNSA-N 227.304 1.912 0 50 BDAA CC[C@H]1C(=O)NCCN1C[C@](C)(OC)C1CC1 585117658 QFMNRFFOZMXUSK-AAEUAGOBSA-N 240.347 1.012 0 50 BDAA Nc1ncnc2c1ncn2[C@H]1CCCCO1 1670865 ATNWAGKQIUHFQP-SSDOTTSWSA-N 219.248 1.108 0 50 BDAA in-vitro N=c1c2c3c(oc2nc2n1CCN2)CCCC3 226491905 HAVYXUAKZFXVFK-UHFFFAOYSA-N 230.271 1.413 0 50 BDAA CN1CC[C@H](C(=O)c2ccccc2)C1=O 6658264 NDJLOYXZPKXSAR-SNVBAGLBSA-N 203.241 1.348 0 50 BDAA in-vitro NC[C@H](O)c1cc(Cl)cc(Cl)c1 12957636 SWDAVNPCXAGELD-QMMMGPOBSA-N 206.072 1.986 0 50 BDAA in-vitro Nc1cncc(F)c1I 146808754 DYAATERKBWCJIL-UHFFFAOYSA-N 238.003 1.408 0 50 BDAA in-vitro CCCC[S@@](=O)C[C@H](COC)OC(C)=O 5707973 PELWSXJKDOEKTO-BONVTDFDSA-N 236.333 1.113 0 50 BDAA O=C(O)CN1CCO[C@@H](c2ccccc2F)C1 238160853 GAJCQLSXDZDDKG-LLVKDONJSA-N 239.246 1.284 0 50 BDAA Nc1ccc2c(c1)C(=O)N(C1CC1)C2=O 19092516 ZDBRRTRQZCFUKJ-UHFFFAOYSA-N 202.213 1.027 0 50 BDAA in-vitro O=C(CC1=CCCCC1)Nc1c[nH]nc1C(=O)O 902235242 LHNPRRXLCRPDMR-UHFFFAOYSA-N 249.270 1.937 0 50 BDAA O=C(NCc1ccc(Cl)cn1)[C@@H]1CCCN1 225485566 RTQXSCYCQKERMS-JTQLQIEISA-N 239.706 1.103 0 50 BDAA C[C@@H]1C[C@H](NC(=O)c2nc[nH]n2)CC(C)(C)C1 5487219 FZDGDQZXMLTTGG-BDAKNGLRSA-N 236.319 1.749 0 50 BDAA CN(CC1(O)CCCC1)C(=O)[C@@]1(C)C[C@@H]1F 335634484 OXBPBQLQGJRKGX-ONGXEEELSA-N 229.295 1.498 0 50 BDAA Cc1cc(C(=O)Nc2ccc3cc[nH]c3n2)n[nH]1 2325843026 QTLVZGUMJUWEPI-UHFFFAOYSA-N 241.254 1.847 0 50 BDAA ClC(Cl)(Cl)C1OCCOCCO1 1738566 AQGUWZSLDKAKKV-UHFFFAOYSA-N 235.494 1.746 0 50 BDAA Cc1cc(C)nc(NCCCC(=O)O)n1 1857218 BVTPAQUYSVYQDA-UHFFFAOYSA-N 209.249 1.370 0 50 BDAA CCCC[C@@H](CC)CNC(=O)C(=O)NC(C)C 2992130 CXTKEECZGUAPQT-LLVKDONJSA-N 242.363 1.844 0 50 BDAA Cc1c(Cl)c(C(F)F)nn1CC(=O)O 4294612 PIZCTIAZNNVZBR-UHFFFAOYSA-N 224.594 1.867 0 50 BDAA COc1ccc(C2=NO[C@@](C)(C(=O)O)C2)cc1 4512133 JOOJUIXBGNUDBN-GFCCVEGCSA-N 235.239 1.663 0 50 BDAA Cc1ccc(S(=O)(=O)n2cccn2)cc1C 4992992 QDDRLNUCWVJOHI-UHFFFAOYSA-N 236.296 1.737 0 50 BDAA Cc1cc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)no1 100620800 VUIUWTHYORELHD-MPKXCIJOSA-N 246.266 1.519 0 50 BDAA COc1ccc(C(=S)N(C)C)c(OC)c1 9188222 IXMWPCSNQYKDRT-UHFFFAOYSA-N 225.313 1.941 0 50 BDAA COC(=O)COc1ccsc1C(=O)OC 3467589 WJSARGZAIWIRTJ-UHFFFAOYSA-N 230.241 1.087 0 50 BDAA COc1ccc([S@@](C)=O)cc1OC 67801378 COURQMHDWHECPY-ZDUSSCGKSA-N 200.259 1.441 0 50 BDAA CN(C)c1cc(Cl)nc(N(C)C)n1 335683 WOYUZQVWDISJCF-UHFFFAOYSA-N 200.673 1.262 0 50 BDAA CCC1(C(=O)N2CC[C@@H](C(=O)O)[C@H]2C)CC1 261579569 MHZJIIQHYGXLKC-RKDXNWHRSA-N 225.288 1.498 0 50 BDAA O=c1cc(C2CCC2)ncn1CCC1(O)CCC1 334020183 CNWFXTJFOBUNGA-UHFFFAOYSA-N 248.326 1.816 0 50 BDAA C[C@@H](CC(=O)N1CCC[C@@H](N)C1)c1ccncc1 158515857 TZFBHEHMVJCFOR-WCQYABFASA-N 247.342 1.525 0 50 BDAA C[C@H]1[C@H](C)CN1C(=O)NC1CC(F)(F)C1 334776069 KSSQQBSKYMQHBB-RQJHMYQMSA-N 218.247 1.834 0 50 BDAA Cc1cccc(C(=O)N[C@@H]2CC[C@H]2O)c1F 335529048 VRNXLFXGVBSUTP-NXEZZACHSA-N 223.247 1.387 0 50 BDAA Cc1ccc(-n2ncc(CO)c2C)cc1 44672049 BBIFCGIRTGQCIA-UHFFFAOYSA-N 202.257 1.981 0 50 BDAA O=C(O)c1nc(F)ccc1Br 85224204 GXFWACXUJKTGJF-UHFFFAOYSA-N 219.997 1.681 0 50 BDAA in-vitro Cn1nc(-c2ccncc2)nc1N1CCCCC1 426674312 SNFZHPXIXPFCRA-UHFFFAOYSA-N 243.314 1.867 0 50 BDAA NC1(Cc2nnc3ccccn23)CCCCC1 84143797 ZOJBWUPRJLCWFF-UHFFFAOYSA-N 230.315 1.933 0 50 BDAA O=C(O)c1cn2c(n1)CC[C@H](C(F)(F)F)C2 96509841 NPENBVWMGGBQFW-YFKPBYRVSA-N 234.177 1.706 0 50 BDAA COCCN1C[C@H](Cc2ccc(O)cc2)CC1=O 244899700 ZOHNNGPOAUGDQQ-GFCCVEGCSA-N 249.310 1.430 0 50 BDAA CCOCCCC(=O)N1CCN(C)[C@@H](C)[C@H]1C 241126201 JKGLJGFKJNTKNN-NWDGAFQWSA-N 242.363 1.354 0 50 BDAA CCNC(=O)N(C)[C@H]1CCN(CC)C[C@H]1C 246091505 VEZMAIZBAWLWCC-MNOVXSKESA-N 227.352 1.378 0 50 BDAA CCCc1nc(N2CCC[C@H](CNC)C2)no1 534638544 IYIWCCMCYZKZQN-SNVBAGLBSA-N 238.335 1.458 0 50 BDAA C=CC(=O)N1CCC[C@@H]1Cn1cccn1 848979170 NXQYMNQHYYDSRL-SNVBAGLBSA-N 205.261 1.060 0 50 BDAA C=CC(=O)N(CC(F)F)[C@@H](C)c1ccn(C)n1 1875375353 AIVHEEQSNOJIBE-QMMMGPOBSA-N 243.257 1.761 0 50 BDAA C=CC(=O)NCc1n[nH]c2c1CCCC2 1875378152 WLIGTECCRZSNMD-UHFFFAOYSA-N 205.261 1.091 0 50 BDAA C=CC(=O)NCCCc1scnc1C 1875369690 BCVAVEDHHHRAAK-UHFFFAOYSA-N 210.302 1.686 0 50 BDAA CN(Cc1ncon1)C(=O)[C@@H]1CC1(C)C 952978648 SLBLQWPZBHQOAE-ZETCQYMHSA-N 209.249 1.074 0 50 BDAA C[C@@H]1NCCN(C(=O)c2cccc(CO)c2)[C@@H]1C 888096556 IWZBDHDDOQCYBB-WDEREUQCSA-N 248.326 1.001 0 50 BDAA Cc1nc(N2CC[C@H](F)C2)c2c[nH]nc2n1 1775985752 BSLCFJIGDNVCNM-ZETCQYMHSA-N 221.239 1.210 0 50 BDAA C=CC(=O)N1CCC2(CC1)CC(C1CC1)=NO2 1776003497 UMGWPJVCSUXYKJ-UHFFFAOYSA-N 234.299 1.720 0 50 BDAA CCOCC1CN(C(=O)OC(C)(C)C)C1 85477172 IILNXKTXWWZRLR-UHFFFAOYSA-N 215.293 1.890 0 50 BDAA in-vitro C=CC(=O)N1CCCN2c3ccccc3C[C@H]2C1 585140688 GEPMGWOBUDORFB-ZDUSSCGKSA-N 242.322 1.836 0 50 BDAA Cn1cc[n+](CCCCCC[S@@](C)=O)c1 96024081 GLOCUOKWMXFRIJ-HNNXBMFYSA-N 229.369 1.252 0 50 BDAA in-vitro O=C(CF)c1cccc(Br)n1 202093263 OQJONGCUDXVYOO-UHFFFAOYSA-N 218.025 1.996 0 50 BDAA CCCc1noc(CN[C@H](CO)C(C)(C)C)n1 170593849 LLLHPMGRBYWCAI-SECBINFHSA-N 241.335 1.519 0 50 BDAA C[C@@H](C(=O)Nc1cnns1)c1cccnc1 170607742 APPWUTBZCQVIKQ-SSDOTTSWSA-N 234.284 1.675 0 50 BDAA CC(C)S(=O)(=O)CC(=O)N(C)[C@@H]1CC1(C)C 408357853 MBOZESNJWVTKHI-SECBINFHSA-N 247.360 1.067 0 50 BDAA O=C(Cc1ccccc1O)NC[C@H]1CCCO1 111541361 LHGDFZSAFUMFAR-LLVKDONJSA-N 235.283 1.230 0 50 BDAA C[C@H]1OCCC[C@H]1C(=O)Nc1ccon1 189940835 AIXJYWOLSQVKHU-HTQZYQBOSA-N 210.233 1.428 0 50 BDAA OCCN(Cc1cccc(F)c1)CC(F)F 192165567 MJMDBZXUEXIYDL-UHFFFAOYSA-N 233.233 1.885 0 50 BDAA CCn1cnnc1CCNC1CCSCC1 65373296 CDZBTXOWUXKBPX-UHFFFAOYSA-N 240.376 1.326 0 50 BDAA COc1cnc(-c2cccnc2N(C)C)nc1 1875249003 DDAKKTJUGULXJS-UHFFFAOYSA-N 230.271 1.613 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@H]2[C@H](CO)[C@@H]2C1 103522974 JVIDPFGQYMFQDZ-AYMMMOKOSA-N 213.277 1.092 0 50 BDAA in-vitro O=C(Nc1ccc(O)cc1)[C@H]1CCCO1 1066406 CMEHSQAUWFGBLA-SNVBAGLBSA-N 207.229 1.510 0 50 BDAA in-vitro CC(C)C[C@@H](CN)NC(=O)OC(C)(C)C 11593540 WUTNGQAKAKFXRM-VIFPVBQESA-N 216.325 1.885 0 50 BDAA in-vitro C=CC(=O)NCc1ncnn1-c1ccccc1 1262555748 GYLFNAKMHDDRLP-UHFFFAOYSA-N 228.255 1.070 0 50 BDAA O=C(NCn1nnc2ccccc21)c1ccco1 5777751 JUBYWNSZDAWSHA-UHFFFAOYSA-N 242.238 1.412 0 50 BDAA CC12CN3CN(C1)CC(c1ccccc1)(C3)C2=O 19320950 KLLZENCHIRYFEH-UHFFFAOYSA-N 242.322 1.102 0 50 BDAA biogenic COc1ccc(C)nc1N1CCc2n[nH]cc2C1 1857680946 SHAIXACOKMOZBS-UHFFFAOYSA-N 244.298 1.684 0 50 BDAA Brc1ccc(N2CCNCC2)nc1 2527245 UBJBNGGYLBVCJF-UHFFFAOYSA-N 242.120 1.254 0 50 BDAA in-vitro C=CC(=O)N1CCC2(CCC2)[C@@H](C(=O)O)C1 1857787036 YUUIBBSQMNMHKY-SECBINFHSA-N 223.272 1.276 0 50 BDAA CC(C)Cc1noc(Cn2cccn2)n1 109560456 MJTWBTCMUAGZIM-UHFFFAOYSA-N 206.249 1.513 0 50 BDAA Cc1cccc(O[C@H](C)C(=O)N2CC[C@H](N)C2)c1 237513244 YOMGVEKOYDMCAY-NEPJUHHUSA-N 248.326 1.322 0 50 BDAA Cc1nnc(N2C[C@H]3C[C@H](O)CC[C@H]3C2)nc1C 333325328 VENMMRYIBFOLGO-QJPTWQEYSA-N 248.330 1.086 0 50 BDAA CC(C)n1nnnc1CN1CCCC12CCC2 373105840 ZVNPEECIRMXOFH-UHFFFAOYSA-N 235.335 1.773 0 50 BDAA O=C(O)c1ccc(OC2CSC2)cc1 204836 NAPVXVIZWXEVBJ-UHFFFAOYSA-N 210.254 1.879 0 50 BDAA CCc1ccc(NCN2C(=O)CCC2=O)cc1 406202 JSDUITQKDZCWDK-UHFFFAOYSA-N 232.283 1.767 0 50 BDAA CC1(C)NC(=O)N(CCOc2ccccc2)C1=O 618117 POQDQZMUABFXPP-UHFFFAOYSA-N 248.282 1.396 0 50 BDAA O=C(O)[C@@H]1Cc2nc[nH]c2[C@H](c2ccccc2)N1 2456051 KFBHKNNDUHHZKT-QWRGUYRKSA-N 243.266 1.098 0 50 BDAA CC(C)(C)OC(=O)N1CCC[C@@H]1CN 4202585 SOGXYCNKQQJEED-MRVPVSSYSA-N 200.282 1.345 0 50 BDAA in-vitro CCOc1cccc(C(=O)N2CCOCC2)c1 4750183 KEGVYJUSRHCYBW-UHFFFAOYSA-N 235.283 1.558 0 50 BDAA Cc1[nH]c(O)nc1C(=O)CCCCC(=O)O 8690266 QOKBZTDZIZMTMS-UHFFFAOYSA-N 226.232 1.251 0 50 BDAA NNC(=S)Nc1ccc(OC(F)F)cc1 36905660 AGEFYMXSCVWIIR-UHFFFAOYSA-N 233.243 1.448 0 50 BDAA CCO/C=C/C(=O)N(CCN(C)C)C(C)C 328594901 FUSSZAPVURIVPG-JXMROGBWSA-N 228.336 1.335 0 50 BDAA O=C(Cn1cncn1)c1ccc(Cl)cc1 114273 ZDGXDQYBMSMZLC-UHFFFAOYSA-N 221.647 1.814 0 50 BDAA CC(C)(C)OC(=O)N1CCC[C@H](CO)C1 1436288 OJCLHERKFHHUTB-VIFPVBQESA-N 215.293 1.626 0 50 BDAA biogenic,in-vitro CCN(CC)C(=O)[C@H]1CC(=O)O[C@@]1(C)CC 4784807 IYUVUJJONNFBFU-SKDRFNHKSA-N 227.304 1.587 0 50 BDAA O=C(NC1CC1)c1cccc(-n2cnnc2)c1 6701477 KIFQGVTXYQFLFK-UHFFFAOYSA-N 228.255 1.160 0 50 BDAA N[C@H](C(=O)O)[C@H]1CCCc2ccccc21 76914518 QRDRVXBAMXIQMZ-QWRGUYRKSA-N 205.257 1.518 0 50 BDAA N[C@@H](CO)c1ccc(Cl)cc1Cl 34384618 VWMOCFARWTYBNT-QMMMGPOBSA-N 206.072 1.986 0 50 BDAA Cc1cccc([C@H]2CCCN2C(=O)[C@@H](C)N)n1 157547546 FKUGJVBUFUXKJF-ZYHUDNBSSA-N 233.315 1.401 0 50 BDAA CO[C@H](C)C(=O)NC1CCC(F)(F)CC1 334302934 FJHDWFSEPIZXFL-SSDOTTSWSA-N 221.247 1.715 0 50 BDAA O=C(CCc1nc(C2CC2)no1)N1CCCC1 158348028 PZTIOLVYPVVZJT-UHFFFAOYSA-N 235.287 1.502 0 50 BDAA C[C@H](F)CCN1CCOC[C@]12CCOC2 335794426 RCXOWWNNPJEQQN-WDEREUQCSA-N 217.284 1.226 0 50 BDAA O=C1CC23CC=CCC2(CC=CC3)[C@@H]1O 45027888 DJKSCLDWVPXKEC-PNESKVBLSA-N 204.269 1.993 0 50 BDAA C[C@H]1[C@H]2C[C@@H]([C@H](S(=O)(=O)O)C2=O)C1(C)C 229895320 WQESTXBGOYWEQR-XQXXSGGOSA-N 232.301 1.124 0 50 BDAA Cc1ccc([S@@](C)=O)c(CC(=O)O)c1 44126131 NFQVKEXYECATCM-AWEZNQCLSA-N 212.270 1.360 0 50 BDAA CN(C)c1nc(N)cc(-c2cccc(CO)c2)n1 426361310 YCIDGZYVHZHRFQ-UHFFFAOYSA-N 244.298 1.284 0 50 BDAA COc1csc(C(=O)N2CC(CF)C2)c1 335222617 PLBXLBZFJZEQRV-UHFFFAOYSA-N 229.276 1.798 0 50 BDAA C[C@H]1C[C@H](N)CCN1C(=O)/C=C/c1ccccn1 237612622 OFKCSVFTJRDARB-CYLBZQBVSA-N 245.326 1.433 0 50 BDAA CC(C)[C@H](CN)ONC(=O)OC(C)(C)C 258697128 ZABJAWMMYFUHPE-QMMMGPOBSA-N 218.297 1.426 0 50 BDAA Oc1cccc(CN[C@H]2CC[C@H](O)CC2)c1 252700468 ADTGZLMPRKLBFX-HAQNSBGRSA-N 221.300 1.785 0 50 BDAA c1nc(CN2CCCCC2)c2n1CCCNC2 601013420 XSMYCYIBPDBEEF-UHFFFAOYSA-N 234.347 1.362 0 50 BDAA CCN1CCC[C@@H](CNC)[C@H]1c1cnn(C)c1 250216205 DFUPEVKUTOENMN-AAEUAGOBSA-N 236.363 1.413 0 50 BDAA Cc1ccc(NC(=O)c2nc(C)n[nH]2)c(C)c1 65371583 PDKJPBLHFPCSFW-UHFFFAOYSA-N 230.271 1.982 0 50 BDAA O=C(O)[C@H]1CC[C@@H](NC(=O)[C@H]2C[C@@H]3CC[C@@H]32)C1 1875312855 CUMVWXGVUQFQMW-HHKYUTTNSA-N 237.299 1.402 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@](F)(C(=O)O)C1 47845116 YVMHYDQOUZWQQA-SNVBAGLBSA-N 233.239 1.420 0 50 BDAA in-vitro C=CS(=O)(=O)CCN1C[C@@H](C)OC(C)(C)C1 1776007175 WAQMJOHNUSFEPK-SNVBAGLBSA-N 247.360 1.044 0 50 BDAA C[C@H](C(=O)NOC1CCOCC1)n1cccc1 1342931228 GGFQRJANUIZNAH-SNVBAGLBSA-N 238.287 1.276 0 50 BDAA O=C(O)CN1CCS[C@@H]2CCCC[C@@H]21 170026306 KEHGMPDVUYUSGU-DTWKUNHWSA-N 215.318 1.431 0 50 BDAA C[C@H](N)C1CCN(C(=O)c2ccccc2)CC1 110647114 ACHKJWIXQAMFSJ-NSHDSACASA-N 232.327 1.886 0 50 BDAA C[C@H]1CCCN(CCCCNC(=O)C(F)F)C1 225622457 PPEFBDSNTQYAKD-JTQLQIEISA-N 248.317 1.880 0 50 BDAA CCC/C=C/[C@@H](O)C(=O)N[C@@H](CCO)C(C)C 585129705 SEUBXTSGYONOHD-FNSAGKMKSA-N 243.347 1.227 0 50 BDAA CC(=O)Nc1cc(Cl)nc(NC(C)=O)n1 330438 CWYKGJYYAJPKKJ-UHFFFAOYSA-N 228.639 1.047 0 50 BDAA CC(C)(C)OC(=O)N[C@@H]1C[C@H]2CN[C@H]1C2 953095600 JFEPYXAQPBPXRI-XHNCKOQMSA-N 212.293 1.262 0 50 BDAA CCCCSc1nnc(CCC)n1N 1779084 OOXADRGDHUIURY-UHFFFAOYSA-N 214.338 1.837 0 50 BDAA in-vitro COC(=O)[C@@]12CC[C@@](C)([C@H](O)C1)C2(C)C 2136980 AHPQOPKHAHUIPN-JFUSQASVSA-N 212.289 1.737 0 50 BDAA biogenic,in-vitro C[C@H](O)[C@@H](C)S[C@H]1C[C@@H](C)OC1=O 110628653 MOEAFLAZZGOFBL-CWKFCGSDSA-N 204.291 1.193 0 50 BDAA COc1ccc(NC(C)(C)C(=O)O)cc1 8702852 WCPRVWFUKWZJIK-UHFFFAOYSA-N 209.245 1.970 0 50 BDAA in-vitro Cn1cccc1-c1nnc2n1CCCC2 749739974 ITSMHRJYTLLLPD-UHFFFAOYSA-N 202.261 1.620 0 50 BDAA CCOC(=O)c1ccc2c(c1)C[C@H](N)C2 261267632 IFKPYCBJMWEOLP-LLVKDONJSA-N 205.257 1.289 0 50 BDAA COc1ccn(C)c(=O)c1Br 34849944 WYDQWSLLEDKSKL-UHFFFAOYSA-N 218.050 1.156 0 50 BDAA in-vitro C[C@@H]1C(=O)N(Cc2ccccn2)C(=O)N[C@@H]1C 1615548525 NBUKUWXRTZERCK-DTWKUNHWSA-N 233.271 1.158 0 50 BDAA CC[C@H]1COCc2nnc(C3CCOCC3)n21 1772804682 CRCAUAKSHIRLRB-JTQLQIEISA-N 237.303 1.653 0 50 BDAA OCCNCCCNCC1CCCCC1 13732741 IPBRFSTZZHDGNT-UHFFFAOYSA-N 214.353 1.128 0 50 BDAA CCN1CCC(NC(=O)C2CCC2)CC1 16602796 DFYZAWLXXYZTHK-UHFFFAOYSA-N 210.321 1.387 0 50 BDAA CCc1ccc(CNCCN2CCOCC2)cc1 19953896 WBDLXDYTRSQAJW-UHFFFAOYSA-N 248.370 1.671 0 50 BDAA CCOC(=O)Nc1scnc1C(=O)O 225502623 PNSZQYPBXNDXML-UHFFFAOYSA-N 216.218 1.410 0 50 BDAA in-vitro O[C@H]1C2C[C@H]3CN1C[C@@H](C2)C31SCCS1 2509844 BXSFXQGZHZRCBE-UPBARMNASA-N 243.397 1.453 0 50 BDAA CCCCCNc1cncc(OCCO)n1 130327055 KIHRPOSFHZVDPX-UHFFFAOYSA-N 225.292 1.450 0 50 BDAA C[C@H]1CN(C(=O)[C@H]2CNCCO2)c2ccccc21 187436118 VIJGAVOZHNBSJC-GXFFZTMASA-N 246.310 1.125 0 50 BDAA COCc1nc(-c2ccnc(OC)c2)nn1C 2100547536 KBFNJDOXSZCHFS-UHFFFAOYSA-N 234.259 1.032 0 50 BDAA O=C(O)[C@H]1CC=CC[C@H]1C(=O)NC1CCCC1 475059 GFFQGBWDOUPKBF-MNOVXSKESA-N 237.299 1.712 0 50 BDAA C[C@@H]1CCC[C@H](N2CCC(C(N)=O)CC2)C1 757650 YBANFNLAJNEODD-PWSUYJOCSA-N 224.348 1.762 0 50 BDAA CC[C@@H]1C(=O)NC(=O)[C@]1(C)c1ccccc1 1692920 WYOMHOATUARGQV-ZWNOBZJWSA-N 217.268 1.627 0 50 BDAA in-man CCOC(=O)CC(=O)c1ccc2c(c1)OCO2 2380225 UGSBCTHYWAADNY-UHFFFAOYSA-N 236.223 1.551 0 50 BDAA C[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C 2384810 VLHQXRIIQSTJCQ-LURJTMIESA-N 203.238 1.326 0 50 BDAA biogenic,in-vitro COc1cc(O)c(C(=O)O)cc1Br 2563917 KXVQEKFWNOZTQX-UHFFFAOYSA-N 247.044 1.862 0 50 BDAA Cn1c(-c2ccc3c(c2)OCO3)n[nH]c1=S 4736552 LZMYGUFGSQKVLM-UHFFFAOYSA-N 235.268 1.873 0 50 BDAA C=CN1CC[C@@H](C(=O)c2ccc(OC)cc2)C1=O 6658288 ZEDMFRFLZCFXEN-LBPRGKRZSA-N 245.278 1.870 0 50 BDAA Cc1ccoc1C(=O)Nc1ccc(C(N)=O)cc1 9499465 KXDNYYSKTDEOQL-UHFFFAOYSA-N 244.250 1.939 0 50 BDAA CC1(C)[C@H]2C(=O)N(c3cccc(O)c3)C(=O)[C@@H]21 100162602 SZWGTXQUSSHNMO-NXEZZACHSA-N 231.251 1.538 0 50 BDAA O=C(O)[C@@H]1[C@H]2CC[C@@H]([C@H]3CC[C@@H]32)[C@H]1C(=O)O 101367427 ZZFBEICUUBPSDB-KZZCMQFTSA-N 224.256 1.454 0 50 BDAA O=C(O)c1ccc(Cl)c(-n2cnnn2)c1 12428460 SJLJFJOUKICLLL-UHFFFAOYSA-N 224.607 1.014 0 50 BDAA CNC(=O)NCc1c(F)cccc1SC 285238878 YKLZYBMFXLDKNC-UHFFFAOYSA-N 228.292 1.977 0 50 BDAA CS[C@H](C)C(=O)N1CCC[C@H]1CC(=O)O 262888059 HQBSJVCETNYYIS-SFYZADRCSA-N 231.317 1.204 0 50 BDAA Cc1cc(F)ccc1CN1CC(=O)N(C)C1 335828293 JEBULKTWTOGAAT-UHFFFAOYSA-N 222.263 1.366 0 50 BDAA O=C(CCc1ccncc1)NC1(C(=O)O)CCC1 135992584 TXXMMPZDIKUBCJ-UHFFFAOYSA-N 248.282 1.138 0 50 BDAA CCOC(=O)CCNC(=O)c1ccc(O)cc1 41681405 JAOPURNEWDTQBI-UHFFFAOYSA-N 237.255 1.075 0 50 BDAA Cc1ccc(/C=C/C(=O)N[C@]2(C)CCOC2=O)o1 291361447 BKXNQOZZSAXDSQ-URWSZGRFSA-N 249.266 1.423 0 50 BDAA CC[C@]1(CO)CCCN(Cc2cncnc2)C1 91519398 QAXBNMRZYWKQGS-ZDUSSCGKSA-N 235.331 1.461 0 50 BDAA Nc1ccc2[nH]ncc2c1Br 142996879 QBWVKLDTHDZHAP-UHFFFAOYSA-N 212.050 1.908 0 50 BDAA COCCn1ccc(-c2sc(N)nc2C)n1 299763712 ZQMPJHXFSZRIOY-UHFFFAOYSA-N 238.316 1.544 0 50 BDAA Cc1ccc2c(c1)CN(CCN)C[C@@H](C)O2 299788658 ZCOGKPIFGOIKOX-LLVKDONJSA-N 220.316 1.537 0 50 BDAA CC(C)CC[C@@H]1NC(=O)[C@H](C(C)(C)C)NC1=O 1875319933 YZTSLAQFTADVFY-VHSXEESVSA-N 240.347 1.452 0 50 BDAA C=CC(=O)NCc1nc(C)ccc1OC 1875376150 NKCKTHBMYQUZMG-UHFFFAOYSA-N 206.245 1.201 0 50 BDAA O=C(NCc1nc(C(F)F)no1)N1CCCC1 866119993 PCBKSNZECNOMGT-UHFFFAOYSA-N 246.217 1.313 0 50 BDAA C=CC(=O)N(C)Cc1nc2c(n1C)CCCC2 1776003600 AEDSWIAKVUSQMT-UHFFFAOYSA-N 233.315 1.443 0 50 BDAA COc1ncc(Br)cc1CN 51523637 PKFXUPJXWBPWJR-UHFFFAOYSA-N 217.066 1.311 0 50 BDAA in-vitro O=c1[nH]cnc2sc(Br)cc12 38890792 WIURMUHBQYODCB-UHFFFAOYSA-N 231.074 1.747 0 50 BDAA in-vitro Cc1cscc1C(=O)NC[C@H](C)C(=O)O 86815060 AQAMWLHLWXMALK-LURJTMIESA-N 227.285 1.507 0 50 BDAA COC(C)(C)CNC(=O)c1cccnc1S 170643402 HYGFLLDYGDCUQS-UHFFFAOYSA-N 240.328 1.525 0 50 BDAA CC[C@H](C)N1CCN(Cc2ccncc2)CC1 170602819 TZJBVZDAICEWAB-ZDUSSCGKSA-N 233.359 1.998 0 50 BDAA COC(=O)CNCc1ccc(Cl)s1 95870704 MNWQSKIRQZPQLN-UHFFFAOYSA-N 219.693 1.664 0 50 BDAA in-vitro CC(C)(C)[C@H]1OCC[C@@H]1CNCc1ncc[nH]1 189235578 OVECPPZFXXUKLQ-PWSUYJOCSA-N 237.347 1.951 0 50 BDAA COc1cc(C)nc(N(C)Cc2noc(C)n2)n1 679848441 ZQWSSPOURAZVPS-UHFFFAOYSA-N 249.274 1.121 0 50 BDAA C[C@H](Oc1ccccc1)C(=O)NC1CC1 12380573 DZQXTJQLKKATQN-VIFPVBQESA-N 205.257 1.733 0 50 BDAA O=c1[nH]c2ccc(Br)cc2c(=O)o1 396116 DXSMYDSFWCOSFM-UHFFFAOYSA-N 242.028 1.244 0 50 BDAA in-vitro O=C(O)CCc1cnn(-c2ccccc2)c1 4219059 NBHCOIXHQRCPQV-UHFFFAOYSA-N 216.240 1.890 0 50 BDAA in-vitro CC(=O)Nc1cccc(-c2cc(C(=O)O)n[nH]2)c1 4244826 IDHZYXZLBDSPDE-UHFFFAOYSA-N 245.238 1.733 0 50 BDAA in-vitro CC(C)(C)OC(=O)CCSC[C@@H](O)CF 1615586442 OAFMWDALWLQERP-QMMMGPOBSA-N 238.324 1.782 0 50 BDAA O=c1[nH]c(-c2nccs2)nc2c1CCCC2 161489680 CVOWDDKGPHAQNG-UHFFFAOYSA-N 233.296 1.772 0 50 BDAA CC(=O)NCc1cc2c(cc1Cl)OCO2 12364311 ZACGNSWKBYPRRL-UHFFFAOYSA-N 227.647 1.705 0 50 BDAA Brc1cnc2c(c1)CNCC2 12955602 IRZFIOXYROEMPD-UHFFFAOYSA-N 213.078 1.490 0 50 BDAA in-vitro NC[C@@H](O)c1ccc(Br)cc1 12336308 RETMUAMXYIIWAQ-MRVPVSSYSA-N 216.078 1.441 0 50 BDAA in-vitro O=C1[C@H]2C[C@H]2C(=O)N1Cc1ccccc1 12353033 JEISWFNRNZRSHM-AOOOYVTPSA-N 201.225 1.192 0 50 BDAA in-vitro CN1CCN(Cc2c(F)cccc2F)CC1 19609113 RAEVIVAYDHDORN-UHFFFAOYSA-N 226.270 1.712 0 50 BDAA CC(C)(C)OC(=O)N1[C@H](C(=O)O)C[C@]2(C)C[C@H]12 115771578 ITNAYTUVWAOJPY-YVZVNANGSA-N 241.287 1.859 0 50 BDAA Cc1cccc(C(=O)N[C@@H]2CC[C@@H](N)C2)c1O 67855537 QRAMYMBMCGRVHN-NXEZZACHSA-N 234.299 1.310 0 50 BDAA Cc1nc(CN2CCC[C@@H]2c2cccnc2)n[nH]1 428301585 BASOFPJWRPFBEI-GFCCVEGCSA-N 243.314 1.845 0 50 BDAA Nc1cnc(CN2CC[C@H]([C@@H]3CCCO3)C2)cn1 903954707 UBSSUNBNYKIGEK-JQWIXIFHSA-N 248.330 1.060 0 50 BDAA CC(=O)OC12C[C@H]3C[C@@H](C1)CC(C(=O)O)(C3)C2 163463 CWYSSFRCRALTAK-ASZHBFLOSA-N 238.283 1.973 0 50 BDAA CC(=O)N1c2ccccc2NC(=O)C1(C)C 238020 YTNAYHRQNUMLRX-UHFFFAOYSA-N 218.256 1.770 0 50 BDAA O=C(O)CCC(=O)Nc1ccc2c(c1)OCO2 282894 JMRKAGGCXDQMTC-UHFFFAOYSA-N 237.211 1.219 0 50 BDAA CCCOc1ccc([C@@]2(C)CC(=O)NC2=O)cc1 2289112 KGGMWBGFLVMUFE-CQSZACIVSA-N 247.294 1.780 0 50 BDAA CCOC(=O)c1sc(=O)[nH]c1C(F)(F)F 2580707 CTGOETARURNCLO-UHFFFAOYSA-N 241.190 1.632 0 50 BDAA Cc1noc(C)c1Cc1nnc2n1CCOCC2 2356145576 QWBUEVFEQQJAKS-UHFFFAOYSA-N 248.286 1.046 0 50 BDAA COc1cc(-c2nc(C3CC3)n(C)n2)ccn1 2356150084 LBFYMWTXLVOVRA-UHFFFAOYSA-N 230.271 1.763 0 50 BDAA CCC[C@H](C)C(=O)NCCCOCC 2734910 VQEXVUPALKQAOI-JTQLQIEISA-N 201.310 1.965 0 50 BDAA O=C(c1ccc(Br)o1)n1cccn1 2742370 NDTSGHMRLJJXFS-UHFFFAOYSA-N 241.044 1.927 0 50 BDAA Oc1cc(O)cc(-c2c(O)cc(O)cc2O)c1 4023085 KICYRZIVKKYRFS-UHFFFAOYSA-N 234.207 1.882 0 50 BDAA biogenic,in-vivo Cc1ccccc1O[C@H]1CCS(=O)(=O)C1 4111894 KPSIRPMVAVWAIW-JTQLQIEISA-N 226.297 1.561 0 50 BDAA COC(=O)C[C@@H]1COc2ccccc2NC1=O 22126927 LXYQYRHUAUEDDG-MRVPVSSYSA-N 235.239 1.197 0 50 BDAA biogenic COc1ccc(Br)c(N)c1C(=O)O 52092486 VRNHYOUHVGOECL-UHFFFAOYSA-N 246.060 1.738 0 50 BDAA CCc1nc(C)sc1CN[C@H]1CCCNC1 67723492 XXLFVRQZSQBJJY-JTQLQIEISA-N 239.388 1.856 0 50 BDAA C[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1CO 35570901 MRQXTCAWNGPCMI-DGCLKSJQSA-N 249.310 1.883 0 50 BDAA CN(C)CCCOC(=O)c1ccccc1 2900680 HYFRSDYVPRIFOE-UHFFFAOYSA-N 207.273 1.795 0 50 BDAA biogenic,in-vitro Cn1cc([C@@H](CC(=O)O)C(=O)O)c2ccccc21 3999633 ZJEBCRUNWSUUJA-SECBINFHSA-N 247.250 1.821 0 50 BDAA biogenic NNc1cnc2ccc(Br)cc2n1 4342644 ONLLUFRVYCHOSI-UHFFFAOYSA-N 239.076 1.678 0 50 BDAA C[C@H]1CN(C(=O)N(C)C)CCC1(F)F 336007586 UWKOQTMHOPQJNW-ZETCQYMHSA-N 206.236 1.645 0 50 BDAA CC[C@@H](NC(=O)Cc1ccoc1)[C@@H]1CCCO1 130780607 JXFFIGMFGDYFOK-NEPJUHHUSA-N 237.299 1.896 0 50 BDAA NC(=O)c1c(-c2cccc(Cl)c2)noc1N 40488488 APRPZPVXZMBFIC-UHFFFAOYSA-N 237.646 1.676 0 50 BDAA C[C@@H](COc1ccccc1)NS(C)(=O)=O 48672837 PFQCHOXMLJXFSI-VIFPVBQESA-N 229.301 1.003 0 50 BDAA CSc1ccccc1N1C(=O)CNC[C@@H]1C 82170034 CIBPHZRWWNPXIK-VIFPVBQESA-N 236.340 1.733 0 50 BDAA O=C(OCc1ccccc1)[C@@H]1CC[C@H](O)C1 95705099 RDUCOWDKAANTQZ-NEPJUHHUSA-N 220.268 1.891 0 50 BDAA in-vitro COCCN1CCC(=O)[C@@H]2CCCC[C@H]21 230025972 BPIVSDRLPPGKPW-GHMZBOCLSA-N 211.305 1.466 0 50 BDAA Cc1ccc(C)n1CC(=O)Nc1cn[nH]c1 253411880 PFOXNPXWQWIRAO-UHFFFAOYSA-N 218.260 1.467 0 50 BDAA c1ccn2c(CCCN[C@@H]3CCOC3)nnc2c1 584884701 WDKINEQLJBQXQB-LLVKDONJSA-N 246.314 1.040 0 50 BDAA Cc1ccc(-n2nc(CC(N)=O)nc2C)c(C)c1 670464148 HMUINUBSNUKBFZ-UHFFFAOYSA-N 244.298 1.220 0 50 BDAA CCOC(=O)c1ocnc1Br 72482086 ARPHYGHAUCJWCC-UHFFFAOYSA-N 220.022 1.614 0 50 BDAA in-vitro C=CC(=O)Nc1ccc2cnn(CCOC)c2c1 1335866847 LOWGGMJESWWIGP-UHFFFAOYSA-N 245.282 1.807 0 50 BDAA Cn1cc(C(=O)O)c(-c2ccc(N)cc2)n1 38342134 YVJTZYQAEADMNF-UHFFFAOYSA-N 217.228 1.368 0 50 BDAA in-vitro C[C@H](NCc1nn(C)cc1Cl)c1cn[nH]c1 393271850 ACBWMLCEGMXYLJ-ZETCQYMHSA-N 239.710 1.647 0 50 BDAA CC[C@@]1(O)CCCN(C(=O)C2CC=CC2)C1 584889492 MHNLPELAHAZVAC-CYBMUJFWSA-N 223.316 1.716 0 50 BDAA CN1C[C@@H]2CCCN(CCc3ccncc3)[C@H]2C1 585116346 RKBCSSBOPOUXGC-GJZGRUSLSA-N 245.370 1.650 0 50 BDAA CC(C)(C)[C@H](NCc1ccco1)C(N)=O 195573559 YLXFPDBJRAEEDN-SECBINFHSA-N 210.277 1.269 0 50 BDAA COc1cc(OC)c(OC)cc1/C=C/C(=O)O 57171 XCEGAEUDHJEYRY-SNAWJCMRSA-N 238.239 1.810 0 50 BDAA biogenic,in-vitro CCc1c(C)noc1NC(=O)c1cc(C)nn1C 1529187717 YEVQOJRBWALIAP-UHFFFAOYSA-N 248.286 1.840 0 50 BDAA COc1ccc([C@H]2C[C@@H](C)N(C(=O)CN)C2)cc1 237277879 CAWLSRYSNYYPGW-PWSUYJOCSA-N 248.326 1.358 0 50 BDAA CN(C)C[C@H]1CCCN(C2CCNCC2)C1 12955313 BACUERBVBVPLKR-GFCCVEGCSA-N 225.380 1.012 0 50 BDAA in-vitro C/C=C/C/C=C/CCC(=O)[C@H]1O[C@H]1C(N)=O 4102315 GVEZIHKRYBHEFX-NQQPLRFYSA-N 223.272 1.111 0 50 BDAA metabolite,world CC[C@@H](C)C(=O)Nc1cccc2c1C(=O)NC2=O 16648552 NQEXPFZICCDYJA-SSDOTTSWSA-N 246.266 1.555 0 50 BDAA O=C1CN(C(=O)C2=CCCC2)[C@@H]2CCCC[C@H]2N1 158850460 QAFKEGWLAAOEBF-VXGBXAGGSA-N 248.326 1.366 0 50 BDAA O=C(CC1=CCCC1)N(CCO)Cc1ncc[nH]1 1772712585 TXVVMUQAFMCQQT-UHFFFAOYSA-N 249.314 1.231 0 50 BDAA OCCOc1ccc(CNC2CC2)cc1 13731069 YEEUOINTOXGULW-UHFFFAOYSA-N 207.273 1.310 0 50 BDAA OCc1ccccc1OCCCn1ccnc1 16488777 PKJYWDBYSSYMPL-UHFFFAOYSA-N 232.283 1.845 0 50 BDAA COc1ccc(CN2CCOCC2)cc1C 19634730 FCYCCGQUCZVKNH-UHFFFAOYSA-N 221.300 1.836 0 50 BDAA CCN(CC)[C@@H]1CC(=O)N(c2ccccc2)C1=O 19891578 MHTCYIZAJUFFCK-GFCCVEGCSA-N 246.310 1.660 0 50 BDAA CCOc1ccc(CNc2nncn2C)cc1 158741564 IAPYZLORXXQASB-UHFFFAOYSA-N 232.287 1.826 0 50 BDAA O=C(CCCn1cccc1)Nc1cn[nH]c1 156031082 NDLZCQQUASMLQZ-UHFFFAOYSA-N 218.260 1.630 0 50 BDAA COc1ccc(CN2CCC(CN)CC2)cc1 4342601 ZHJBOQLHOJOBAN-UHFFFAOYSA-N 234.343 1.866 0 50 BDAA in-vitro Cn1nncc1NC(=O)CCCC1CC1 905121851 GZNXDQGVISFFSH-UHFFFAOYSA-N 208.265 1.334 0 50 BDAA O=C1[C@@H]2CCCC[C@H]2C(=O)N1Cc1ccccn1 100971203 MKRXBBHQRFPUOT-VXGBXAGGSA-N 244.294 1.757 0 50 BDAA c1ccc(CCN2C[C@@H]3[C@@H](C2)[C@H]2CC[C@H]3O2)nc1 227288542 KCXQYWZYDXJTQR-KBUPBQIOSA-N 244.338 1.733 0 50 BDAA COC[C@H](C)C(=O)Nc1ccc(O)cc1F 124526381 WWUJIPLGRPEXMU-ZETCQYMHSA-N 227.235 1.752 0 50 BDAA Cc1cnccc1CNC(=O)N1CCC(O)CC1 408514237 NRKSRHFYNBEHSQ-UHFFFAOYSA-N 249.314 1.056 0 50 BDAA Cn1cncc1CN(C[C@@H]1CCCN1)C1CC1 328637226 OMPHJIMPUBORTO-NSHDSACASA-N 234.347 1.137 0 50 BDAA O=C(NC[C@@H]1CCCO1)c1cccs1 29374 ZVEOKBMFOXDDJU-QMMMGPOBSA-N 211.286 1.657 0 50 BDAA CC(C)(C)C(=O)CN1C(=O)c2ccccc2C1=O 114462 HAFOAXRAJBJRMB-UHFFFAOYSA-N 245.278 1.898 0 50 BDAA CC(C)NC(=S)NC(=O)c1cccs1 615365 VWJKTLHMYOXZHW-UHFFFAOYSA-N 228.342 1.761 0 50 BDAA CCOC(=O)C[C@@H](O)C(Cl)(Cl)Cl 2170453 RZSBEAZIKBJBBY-SCSAIBSYSA-N 235.494 1.671 0 50 BDAA CN(C)c1ccc(C(=O)O)c(Cl)n1 2386397 KCELKMBUYRXARZ-UHFFFAOYSA-N 200.625 1.499 0 50 BDAA c1ccc(C2=NN=C(c3ccccc3)NN2)cc1 2493545 VEYRTZVLYXCVCX-UHFFFAOYSA-N 236.278 1.903 0 50 BDAA CCCc1ccc(S(=O)(=O)O)cc1 4284071 DUPJEKYVVIGXEJ-UHFFFAOYSA-N 200.259 1.886 0 50 BDAA CCC(=O)NC[C@H]1COc2ccccc2O1 4724842 UACAKWMEYFEIAJ-VIFPVBQESA-N 221.256 1.353 0 50 BDAA COc1ccc(CN2CCC[C@@H](O)C2)cc1 4977716 BHSIHYZSNGOYDV-GFCCVEGCSA-N 221.300 1.652 0 50 BDAA C[C@H](CNC(=O)c1ccc(F)cc1)CN(C)C 2873325 BUOZFSYZDODZPO-SNVBAGLBSA-N 238.306 1.753 0 50 BDAA Cc1cc([C@@H](CCO)C[C@H](C)O)ccn1 8701051 LIFCAEGXHCVVOE-JQWIXIFHSA-N 209.289 1.627 0 50 BDAA COCc1n[nH]c(N)c1-c1ccc(F)cc1 8701440 KZZQBVQMDGLUAT-UHFFFAOYSA-N 221.235 1.944 0 50 BDAA COCCNC(=O)c1ccc(N)cc1Cl 8732468 ZMAIADKLUOQKMC-UHFFFAOYSA-N 228.679 1.298 0 50 BDAA Cc1ccc([C@H]2CNC[C@@H]2C(=O)O)cc1 56958530 HOMQPSPEVRFBRQ-MNOVXSKESA-N 205.257 1.383 0 50 BDAA CC(C)(C)OC(=O)N1CCC[C@H](F)[C@@H](O)C1 110916241 KFDVESWNQZBTDH-IUCAKERBSA-N 233.283 1.716 0 50 BDAA CNc1ncccc1C(=O)N(C)Cc1ncc[nH]1 67833822 UEHGMSGGVRNOTM-UHFFFAOYSA-N 245.286 1.119 0 50 BDAA Cc1cccc([C@@](C)(O)c2ncc[nH]2)c1 114430309 XZAAULZMJXELKA-GFCCVEGCSA-N 202.257 1.974 0 50 BDAA Cc1nc(C(=O)NCc2ccccc2)co1 22606287 WAYUAGMCWXGNSU-UHFFFAOYSA-N 216.240 1.913 0 50 BDAA NC(=O)c1ccccc1I 571726 YEOYYWCXWUDVCX-UHFFFAOYSA-N 247.035 1.390 0 50 BDAA biogenic,in-vitro CC(C)Oc1ccc(C2CC(=O)NC(=O)C2)cc1 2765514 IXKVCIZEWQOGLO-UHFFFAOYSA-N 247.294 1.994 0 50 BDAA CCOC(=O)[C@H](CN)c1ccc(C)cc1 39105565 WSVIBGQDYIRANC-LLVKDONJSA-N 207.273 1.600 0 50 BDAA CCCN1C[C@@H](C(=O)NC(C)(C)C)CC1=O 33359480 SQKQTIONEIPUDD-VIFPVBQESA-N 226.320 1.160 0 50 BDAA N=C(N)NC1CCN(Cc2ccccc2)CC1 33994464 MSZVBZJWLZLDBM-UHFFFAOYSA-N 232.331 1.134 0 50 BDAA Cc1nc(NC2C[C@@H]3C[C@H]3C2)cc2nncn12 333411316 HEPVORVOPQZZHG-IUCAKERBSA-N 229.287 1.643 0 50 BDAA O=C([C@@H]1CC=CCC1)N1CCO[C@H](CF)C1 335212234 ASIPOLHBJKBJAI-GHMZBOCLSA-N 227.279 1.540 0 50 BDAA O=C(Nc1ccc(F)cn1)[C@H]1CCSC1 335876641 SUUHTAGQNYGTFW-ZETCQYMHSA-N 226.276 1.912 0 50 BDAA CN1[C@H]2CC[C@H]1CC(Nc1cnccn1)C2 295660093 AQTULAAYCOWLGS-QWRGUYRKSA-N 218.304 1.514 0 50 BDAA c1cn(CCc2cnc[nH]2)c(-c2cnsc2)n1 1940197541 XZYDRDIHHUXEBV-UHFFFAOYSA-N 245.311 1.972 0 50 BDAA CO[C@H]1CN(C(=O)CC2CCCCC2)C[C@@H]1O 584893256 LWCHQHBWIGKSAR-RYUDHWBXSA-N 241.331 1.175 0 50 BDAA COc1cc2c(cc1OC)OC[C@@H](C(C)=O)C2 675063858 QLWGEYYYJVCTHQ-JTQLQIEISA-N 236.267 1.844 0 50 BDAA Fc1cncc(F)c1I 66323373 IOOXDBPYLFQAQH-UHFFFAOYSA-N 240.978 1.964 0 50 BDAA in-vitro C[C@@H]1CNCCCN1C(=O)OC(C)(C)C 71134376 FPUHWSHGYILARO-SECBINFHSA-N 214.309 1.605 0 50 BDAA in-vitro O=c1[nH]c2ccc(C(F)(F)F)cc2c(=O)o1 71790268 HAMDXJUAHDROHP-UHFFFAOYSA-N 231.129 1.500 0 50 BDAA in-vitro CC(C)C(=O)N1CC[C@H](c2cc(O)n[nH]2)C1 898207484 LMGWAKLGRMPTHW-QMMMGPOBSA-N 223.276 1.087 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@](C)(CN)C1 80673394 QYBNDQGUYWSBCD-LLVKDONJSA-N 214.309 1.592 0 50 BDAA in-vitro C[C@@H](C(=O)c1ccccc1)N1C(=O)CCC1=O 57218738 KXTSYQATORYQIH-VIFPVBQESA-N 231.251 1.407 0 50 BDAA in-vitro CCc1nnc(CN[C@@H]2CCC[C@]2(C)CO)o1 170607228 ABOTXXHEQJLJJA-BXKDBHETSA-N 239.319 1.273 0 50 BDAA CCc1ncc(NC(=O)[C@@H]2CCCO[C@@H]2C)cn1 189644056 TVUXTMXICMKIHA-MWLCHTKSSA-N 249.314 1.793 0 50 BDAA CC1(C(=O)O)CCN(c2ccccn2)CC1 647458213 YQQZQWKTKTWUTF-UHFFFAOYSA-N 220.272 1.773 0 50 BDAA CN1CC[C@@H](Cn2ccnc2-c2ccccn2)C1 1875247738 QELPMNSAMJSCFX-GFCCVEGCSA-N 242.326 1.897 0 50 BDAA Cc1nc[nH]c1-c1nccn1C[C@@H]1CCCO1 1875249951 MLRVKHFOJQUYGL-JTQLQIEISA-N 232.287 1.761 0 50 BDAA CCCCNC(=O)[C@H]1CCCC[C@@H]1C(=O)O 2741777 PSXSDJFHXYJJFU-UWVGGRQHSA-N 227.304 1.794 0 50 BDAA in-vitro CC(=O)CC(=O)NCc1ccc(C)cc1 6814450 VEIYXUWSYZVVJQ-UHFFFAOYSA-N 205.257 1.590 0 50 BDAA in-vitro CC(=O)N1CCN(C(=O)C2=CCCC2)[C@H](C)C1 336069947 RUSMZKMXCGAAFK-SNVBAGLBSA-N 236.315 1.176 0 50 BDAA CC[C@H](C)c1cc(C(=O)N2CC[C@@H](N)C2)on1 132316201 JIEDJTYQMLMPTB-DTWKUNHWSA-N 237.303 1.361 0 50 BDAA Cc1cc(-n2cnnc2)ncc1Br 19093367 PXTPQENZOXPXJD-UHFFFAOYSA-N 239.076 1.733 0 50 BDAA in-vitro C[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1CO 35570898 QNVPXIMDUBAIPY-IUCAKERBSA-N 215.293 1.482 0 50 BDAA in-vitro CC(=O)Nc1ccc(N2CCC(=N)N2)cc1C 15635794 BJHYMEYUEZUKJW-UHFFFAOYSA-N 232.287 1.645 0 50 BDAA CCOC(=O)c1nc2cc(C)c(C)cc2[nH]c1=O 16982934 REXWMOZSJPTQBG-UHFFFAOYSA-N 246.266 1.717 0 50 BDAA NC(=O)c1cc(N2CCC[C@H](F)C2)ccn1 335165167 MYFIWHSHIRZTND-QMMMGPOBSA-N 223.251 1.119 0 50 BDAA Cc1nc([C@H](C)N[C@@H]2CCC[C@@H]3C[C@@H]32)n[nH]1 392392899 WNAZYNKTBYHFMX-CDEVMZEPSA-N 220.320 1.952 0 50 BDAA O=C(NC1CCCCC1)c1cnccn1 3160882 PTFODXPGNVTPQL-UHFFFAOYSA-N 205.261 1.539 0 50 BDAA CC(=O)NC[C@@H]1CCC[C@@H](C(F)(F)F)O1 921585436 DTUNJXUCBDAHKW-YUMQZZPRSA-N 225.210 1.623 0 50 BDAA CO[C@H]1CN(C(=O)CSC)CC[C@H]1C 187970507 OYTZKXUQCMLYJE-BDAKNGLRSA-N 217.334 1.233 0 50 BDAA c1cc([C@H]2CCCN(C3CCOCC3)C2)ncn1 72381921 ZMCKJBOBSKAYEN-LBPRGKRZSA-N 247.342 1.835 0 50 BDAA Cc1cccc(-c2nnc3n2CCOCC3)c1 2100483068 PKUJWLIFNZJXLJ-UHFFFAOYSA-N 229.283 1.826 0 50 BDAA Cn1nc(-c2c[nH]ccc2=N)nc1C(F)(F)F 2100543145 MWMZQBPOWFATNJ-UHFFFAOYSA-N 243.192 1.308 0 50 BDAA Nc1cnc(CN2CC[C@H]([C@H]3CCCO3)C2)cn1 903954703 UBSSUNBNYKIGEK-CMPLNLGQSA-N 248.330 1.060 0 50 BDAA O=C(N[C@@H](O)C(=O)c1ccccc1)c1ccco1 238348 MPSUPKUMPBDGQN-ZDUSSCGKSA-N 245.234 1.211 0 50 BDAA CC[n+]1c2n(c3ccccc31)C[C@H](O)CS2 439703 NRJDTFXFXZOPIZ-VIFPVBQESA-N 235.332 1.415 0 50 BDAA CCCCOc1ccc([C@@H]2CC(=O)NC2=O)cc1 2836041 WMWKWPDLVAONJS-LBPRGKRZSA-N 247.294 1.996 0 50 BDAA C[C@@H]1CCCN(CCNC(=O)[C@H]2CCCO2)C1 248765666 OFDHKJCTKNUNHD-VXGBXAGGSA-N 240.347 1.014 0 50 BDAA c1cncc(-n2cnnc2CC2CCNCC2)c1 67973824 QVNNLVFKJKWVMZ-UHFFFAOYSA-N 243.314 1.204 0 50 BDAA Nc1nc2cc(Br)ccn2n1 68593755 DAYYXZOMYRSLBX-UHFFFAOYSA-N 213.038 1.074 0 50 BDAA in-vitro COc1cccc(Nc2nccc(=O)[nH]2)c1 113443 XLEFZUYVIWKGSI-UHFFFAOYSA-N 217.228 1.522 0 50 BDAA CCNc1nc(Cl)nc(N(CC)CC)n1 1592069 HFBWPRKWDIRYNX-UHFFFAOYSA-N 229.715 1.803 0 50 BDAA biogenic,in-vitro O=C(NCc1ccccn1)N1CCCCCO1 253425593 VEKIJWXIPPFSLN-UHFFFAOYSA-N 235.287 1.709 0 50 BDAA CCN1C(=O)O[C@](C)(c2cccnc2)[C@@]1(C)O 4709194 WBLYRMKZPZPXGG-VXGBXAGGSA-N 236.271 1.477 0 50 BDAA CC[C@H](C)[C@@H](OC)C(=O)Nc1nncn1CC 330643651 RWDLLXSGYXTPPT-DTWKUNHWSA-N 240.307 1.298 0 50 BDAA Cn1cc(Cc2nc(-c3ccco3)no2)cn1 340657125 IPMCBDAKXNESDP-UHFFFAOYSA-N 230.227 1.654 0 50 BDAA Brc1ccccc1CNC1COC1 71792160 HKIYOYNALDGDCM-UHFFFAOYSA-N 242.116 1.938 0 50 BDAA C[C@]1(F)CCN(C(=O)NC[C@@H]2CC23CC3)C1 335289274 NKOKRZQVKZQNJT-ONGXEEELSA-N 226.295 1.930 0 50 BDAA O=C(O)c1cncc([C@H]2CCCCN2)c1 75869144 CBOSCXMEEMUVLE-SNVBAGLBSA-N 206.245 1.594 0 50 BDAA C[C@@H](CC(C)(C)O)NC(=O)c1cccnc1 297191719 LUMJKXINYGCWKI-VIFPVBQESA-N 222.288 1.361 0 50 BDAA COC(=O)c1csc(-c2ccccn2)n1 97756815 MHHRUXCCMNCLNP-UHFFFAOYSA-N 220.253 1.992 0 50 BDAA C[C@H](Cc1ccsc1)NC(=O)c1ccnn1C 522747316 AQDAJTOPYFWIFD-SECBINFHSA-N 249.339 1.843 0 50 BDAA C=CC(=O)NCc1cc(C(F)(F)F)on1 863971135 GTXQYHQVMPCHKJ-UHFFFAOYSA-N 220.150 1.496 0 50 BDAA CN1CC[C@](Cc2ccccc2)(C(=O)O)C1=O 390822137 KBCMAFCOTKGLPA-CYBMUJFWSA-N 233.267 1.162 0 50 BDAA CCNC(=O)NC[C@@]1(N)C[C@H](C)CC(C)(C)C1 725255329 YYKQCVCCZVDKAO-ZWNOBZJWSA-N 241.379 1.849 0 50 BDAA O=C1[C@H](C2(O)CCC2)CCN1Cc1ccccc1 584906680 CMCWDGZTAIVIBE-CYBMUJFWSA-N 245.322 1.950 0 50 BDAA COc1nc(C)cc(N2[C@H]3CC[C@H]2CN(C)C3)n1 585134900 ORDWJOZHCUFULM-QWRGUYRKSA-N 248.330 1.076 0 50 BDAA OC[C@H]1CCCCN1CCNCc1ccncc1 952988519 QKBPARQXAMJWJS-CQSZACIVSA-N 249.358 1.018 0 50 BDAA CCCNC(=O)[C@H](C)NC(=O)OC(C)(C)C 19414228 NIOOIBJUERRSSA-QMMMGPOBSA-N 230.308 1.426 0 50 BDAA C=CC(=O)N1CCCC[C@@H]1c1nc(C)no1 1336677217 TVSKTIKIMSVDTG-SECBINFHSA-N 221.260 1.618 0 50 BDAA CNC(=O)[C@@H]1CCCc2sc(C)nc21 170689223 VHNBWPBVIQVVTE-SSDOTTSWSA-N 210.302 1.617 0 50 BDAA in-vitro C/C=C(\C)C(=O)NCc1ccc(C(=O)O)o1 221726246 YODJWKVIMALNSF-XVNBXDOJSA-N 223.228 1.560 0 50 BDAA CNc1cc(C(=O)O)c(Br)cn1 306519282 CEBZXXJJPVOVME-UHFFFAOYSA-N 231.049 1.584 0 50 BDAA COCCn1oc(-c2ccccc2)nc1=O 225388914 PKZXDAFVJHSPAP-UHFFFAOYSA-N 220.228 1.150 0 50 BDAA C[C@H](O)CNC(=O)Nc1cccc2c1CCO2 225485049 NTHXNCRPKHGDDS-QMMMGPOBSA-N 236.271 1.124 0 50 BDAA c1ccc(C2CN(CC[C@@H]3COCCO3)C2)nc1 1800414558 TVJKNWYKDLJPAE-CYBMUJFWSA-N 248.326 1.286 0 50 BDAA C=CC(=O)NCc1ccncc1COC 1875375401 BEPCMEGYEACHLE-UHFFFAOYSA-N 206.245 1.030 0 50 BDAA CC(C)OC[C@@H](C)N[C@@H]1C=C[C@H](CO)C1 225718116 QZFOIWCWZRARQA-GRYCIOLGSA-N 213.321 1.327 0 50 BDAA CCOC[C@@H](O)C[S@@](=O)Cc1ccccc1 5334389 VKWOYBDESMFJBO-MLGOLLRUSA-N 242.340 1.333 0 50 BDAA CCN1CCC(NC(=O)c2cccs2)CC1 16604463 AARHBTHWYRWOBQ-UHFFFAOYSA-N 238.356 1.962 0 50 BDAA NC(=O)CCC1CCN(c2ccccn2)CC1 19841598 WVNFMITYZQZQNZ-UHFFFAOYSA-N 233.315 1.564 0 50 BDAA c1cn2c(n1)CC[C@@H](CNCC1CCOCC1)C2 328656947 ZVKBSRXMQXPFBC-ZDUSSCGKSA-N 249.358 1.462 0 50 BDAA Cn1cnn(C[C@H]2CCCC2(F)F)c1=O 334569336 IWYGVTRHYTUUGZ-SSDOTTSWSA-N 217.219 1.017 0 50 BDAA CCn1ccc(NC(=O)[C@]23CCC[C@H]2NCC3)n1 711242103 WXBDLBLMGLLCHA-MFKMUULPSA-N 248.330 1.374 0 50 BDAA Cc1cc2ncnc(N[C@H](C)c3ncco3)n2n1 2325789338 KRPTZRWMBLQTKU-MRVPVSSYSA-N 244.258 1.594 0 50 BDAA C[C@H]1CC[C@H]2CN=C(NCC(C)(C)F)N2C1 2325801637 QLPIBLIWZSFBAS-UWVGGRQHSA-N 227.327 1.794 0 50 BDAA Cc1cc(F)cc(C(=O)N2CC[C@H](CN)C2)c1 135222722 IYLDHHODENTRJF-SNVBAGLBSA-N 236.290 1.555 0 50 BDAA O=C(Cc1ccccc1)N1CCOCC1 142423 UOEAKFDLEWRHEY-UHFFFAOYSA-N 205.257 1.088 0 50 BDAA CNc1cnn(-c2ccccc2)c(=O)c1Cl 297128 PVAJKGQADFDSFN-UHFFFAOYSA-N 235.674 1.928 0 50 BDAA C[C@H]1SC(NC(=O)c2ccccc2)=NC1=O 1306235 ZQLOFFWUOZJMTD-SSDOTTSWSA-N 234.280 1.434 0 50 BDAA C[C@@H]1CCO[C@@H]1C(=O)Nc1ccncc1O 134048588 ZIYSVVFTKBMRPF-XCBNKYQSSA-N 222.244 1.151 0 50 BDAA O=C1CN(C(=O)C2CC2)c2ccccc2N1 3340824 QFZLYKRROQBLIH-UHFFFAOYSA-N 216.240 1.382 0 50 BDAA COC(=O)COc1cccc2c1OC(C)(C)C2 3626577 LTBQWKUDDLHZEE-UHFFFAOYSA-N 236.267 1.952 0 50 BDAA CCn1c(=O)n(CC)c2cc(C=O)ccc21 4384219 JZPXIWMYTZXPIF-UHFFFAOYSA-N 218.256 1.655 0 50 BDAA OCc1ccnc(N2CCSCC2)c1 12370430 KDJBEJVGUFHDPW-UHFFFAOYSA-N 210.302 1.127 0 50 BDAA in-vitro Cn1nccc1C(=O)Oc1cccc(C=O)c1 2578424 ROSFYAOJYLQCGG-UHFFFAOYSA-N 230.223 1.452 0 50 BDAA in-vitro O=S1(=O)C(CO)=Cc2ccc3ccccc3c21 35260270 NEUKNEIRLXPDLI-UHFFFAOYSA-N 246.287 1.960 0 50 BDAA O=C(O)C1(C(=O)O)CC2(CC(F)C2)C1 606304239 SWAVRKBOSMKUGM-UHFFFAOYSA-N 202.181 1.054 0 50 BDAA COCCOc1cnc(Br)cn1 215654944 VLRPMRIKPZZZMT-UHFFFAOYSA-N 233.065 1.264 0 50 BDAA CN(Cc1nnc[nH]1)C(=O)NC[C@@H]1CC=CCC1 284282851 WULWCCSMBYWPIO-SNVBAGLBSA-N 249.318 1.302 0 50 BDAA O=C1N(C2CCCCCC2)C[C@H]2CNCCN12 72233425 MHLURVGBOOSBIN-GFCCVEGCSA-N 237.347 1.419 0 50 BDAA Ic1cn[nH]c1C1CC1 72339154 VPRBOUPCQZBZAW-UHFFFAOYSA-N 234.040 1.892 0 50 BDAA O=c1ccc(-c2cccc3c2CCNC3)c[nH]1 72153399 RPSBAPAWHKQVMR-UHFFFAOYSA-N 226.279 1.688 0 50 BDAA O=C([C@H]1CCCCN1)N1CCc2c(F)cccc21 335551047 ZZINSWXGEMTPJX-GFCCVEGCSA-N 248.301 1.857 0 50 BDAA N[C@@H](C(=O)O)[C@H]1CCCc2ccccc21 76914527 QRDRVXBAMXIQMZ-WDEREUQCSA-N 205.257 1.518 0 50 BDAA COC(=O)c1ccc2c(c1)C(C)(C)C(=O)N2C 44682246 MGWJMLXPUZSJKB-UHFFFAOYSA-N 233.267 1.727 0 50 BDAA CN[C@H](C)C(=O)c1ccc(OC)c(OC)c1 41610516 VFOPXGBJCFJIFX-MRVPVSSYSA-N 223.272 1.494 0 50 BDAA in-vitro Cc1ccccc1/C=C/C(=O)N1CCC[C@H](N)C1 178321219 GWJAXXQSAIPEBV-VFNNOXKTSA-N 244.338 1.958 0 50 BDAA COCc1nc(-c2ccc3c(c2)OCCO3)n[nH]1 426563483 PYINWDYRWDXGMU-UHFFFAOYSA-N 247.254 1.389 0 50 BDAA CNC(=O)c1n[nH]c(-c2ccc(C)cc2F)n1 426535702 KRSRMTWQHRPYPI-UHFFFAOYSA-N 234.234 1.279 0 50 BDAA O=C1CCC[C@H](O)N1Cc1ccc(F)cc1 334162644 DOQAMMIYHJVDFJ-NSHDSACASA-N 223.247 1.657 0 50 BDAA O=C(O)C(F)(F)C(F)(F)n1cccn1 238675557 XSGHFPGLAWUSSC-UHFFFAOYSA-N 212.102 1.152 0 50 BDAA Cc1nonc1CN[C@H](C)CCn1cccn1 584890021 YPDBBXGJQMRBJV-SECBINFHSA-N 235.291 1.143 0 50 BDAA CC(C)(C)OC(=O)N[C@H]1C[C@@H](CN)C1(C)C 675046092 SQLOGXVBEJJICK-IUCAKERBSA-N 228.336 1.885 0 50 BDAA CCc1cccnc1C(=O)NC[C@@H]1CCCO1 270891527 REDSLUMZGNYWNZ-NSHDSACASA-N 234.299 1.553 0 50 BDAA CCN(Cc1cccc2c1OCO2)C(C)=O 1875252362 FWJHOIDYIXRXKS-UHFFFAOYSA-N 221.256 1.784 0 50 BDAA CC(C)ONC(=O)Cn1ccc2c(N)cccc21 1875392584 JJQGSKMRNDIVNK-UHFFFAOYSA-N 247.298 1.680 0 50 BDAA C[C@H](N)c1ccc(Br)cn1 44138884 VKVGAVMRFMGWMB-YFKPBYRVSA-N 201.067 1.864 0 50 BDAA in-vitro CC(C)[C@H]1C[C@@H](NC(=O)c2cncnc2)CCO1 273689155 HLZMFSMNRMREFO-NWDGAFQWSA-N 249.314 1.410 0 50 BDAA Fc1cc(Cl)cnc1N1CCCNCC1 86709937 OLASVOQJQRJGBC-UHFFFAOYSA-N 229.686 1.674 0 50 BDAA C=CC(=O)N[C@H]1CCO[C@@H]1c1nccn1CC 408525937 SKQZRPAGDDSTFO-ONGXEEELSA-N 235.287 1.035 0 50 BDAA CO[C@@H]1C[C@@H]2CC[C@H](C1)N2Cc1nonc1C 670465064 CVUGKHKNQHXUGV-URLYPYJESA-N 237.303 1.520 0 50 BDAA C=CC(=O)Nc1ccc2c(c1)N(C)C(=O)CO2 1338389708 PBXWYEVFARVAMB-UHFFFAOYSA-N 232.239 1.166 0 50 BDAA O=C(CCSc1ccccn1)Nc1cnn[nH]1 789926962 LWDDIAMPOOGFOX-UHFFFAOYSA-N 249.299 1.321 0 50 BDAA CNC(=O)[C@H](C)Oc1ccc(C)cc1C 8495313 IXNQTSTWPGSIRJ-JTQLQIEISA-N 207.273 1.817 0 50 BDAA CO[C@H]1CN(c2ccc(Cl)c(C)n2)C[C@@H]1O 1506406449 KRCYKVBQXQIHGK-UWVGGRQHSA-N 242.706 1.239 0 50 BDAA CN1CCN(c2ccccc2C(=O)O)CC1 857677 WKGFDTBUUBBWJZ-UHFFFAOYSA-N 220.272 1.137 0 50 BDAA in-vitro CCOc1ccc(OCCCNCCO)cc1 3000813 CHRWWVYSSOSVOG-UHFFFAOYSA-N 239.315 1.436 0 50 BDAA O=C(N[C@H]1C[C@@H]1C1CCC1)N1CCCOCC1 1615045206 GVCNEFXSSMPSDP-NEPJUHHUSA-N 238.331 1.607 0 50 BDAA Cc1nnc(Sc2ccc(C=O)o2)n1C 4287658 USERAWVDTYYSEC-UHFFFAOYSA-N 223.257 1.680 0 50 BDAA in-vitro Cc1ccc2c(C(=O)C(N)=O)c[nH]c2c1 2029311 DMEFFMPEPSEXJH-UHFFFAOYSA-N 202.213 1.144 0 50 BDAA c1cc(Cn2nnc(C3CC3)n2)c2nccn2c1 1875282346 ZEWLGFPLBPUPCG-UHFFFAOYSA-N 240.270 1.247 0 50 BDAA O=C(Cc1ccccc1)[C@H]1CCCNC1 19088732 GVMHERHUVPIZHD-LBPRGKRZSA-N 203.285 1.798 0 50 BDAA in-vitro O=C(O)CCCC(=O)Nc1ccc(O)cc1 5091125 KJVAPVLPMQWXAJ-UHFFFAOYSA-N 223.228 1.586 0 50 BDAA CC(=O)N1C[C@H](N2CCCC2)C[C@@H]1C(C)C 1647871578 GOPCJRNTMIHAQG-CHWSQXEVSA-N 224.348 1.728 0 50 BDAA O=C(O)[C@@H](F)[C@H]1CCN(Cc2ccccc2)C1 159681921 GSTXIWSFBHXILL-RYUDHWBXSA-N 237.274 1.931 0 50 BDAA CC(C)(C)OC(=O)NC1CCC(N)CC1 2572708 FEYLUKDSKVSMSZ-UHFFFAOYSA-N 214.309 1.781 0 50 BDAA in-vitro CC(C)OC[C@H](C)N[C@@H]1C=C[C@H](CO)C1 225718129 QZFOIWCWZRARQA-SDDRHHMPSA-N 213.321 1.327 0 50 BDAA Cc1cccc(CN2CCC[C@H](C(N)=O)C2)c1 4987590 SQBMCTNPBWEBOQ-ZDUSSCGKSA-N 232.327 1.692 0 50 BDAA Cc1nnc(NC2C[C@H]3C[C@@H]3C2)nc1C 333799395 XWDPMDXPOOJWTP-RKDXNWHRSA-N 204.277 1.699 0 50 BDAA Cn1cc(CN[C@@H]2CCC23CCCC3)nn1 336363684 OVGWDYIRGQLVSH-LLVKDONJSA-N 220.320 1.628 0 50 BDAA Fc1nccnc1NCC1(Br)CC1 1262707185 LHKALOPLWPTPRJ-UHFFFAOYSA-N 246.083 1.955 0 50 BDAA CCOC(=O)/C=C(\C)C(C)(OC)OC 225747095 TWKBYYJRIMZVBR-BQYQJAHWSA-N 202.250 1.505 0 50 BDAA Cc1cnc(N=c2[nH][nH]c(C)c2C)nc1N(C)C 2100537789 WAMFJVGDDDQUAE-UHFFFAOYSA-N 246.318 1.356 0 50 BDAA COc1ccc2cc(C(=O)O)c(=O)oc2c1 187140 VEEGNDSSWAOLFN-UHFFFAOYSA-N 220.180 1.500 0 50 BDAA COc1ccccc1NC(=O)c1cnccn1 311902 XEQIVUGHAGSZLG-UHFFFAOYSA-N 229.239 1.738 0 50 BDAA Cc1cc2nc(SCC(N)=O)[nH]c2cc1C 331428 PDSXZOLWKRVLDH-UHFFFAOYSA-N 235.312 1.757 0 50 BDAA Cn1cnc2cncc(Br)c21 520402 JDHYFPSQNGSLOM-UHFFFAOYSA-N 212.050 1.731 0 50 BDAA in-vitro Cc1cnc(NC(=O)[C@@H]2CCCO2)s1 1055705 VMQAEGQWEGJHJF-ZETCQYMHSA-N 212.274 1.569 0 50 BDAA O=C1c2ccccc2C(=O)N1OCC1CC1 1398065 SVOICZNJJFJTMV-UHFFFAOYSA-N 217.224 1.624 0 50 BDAA in-vitro CCOC(=O)c1c(C)[nH]c(C)c1C(=O)OCC 2381384 AGTHLNPLTSEZRB-UHFFFAOYSA-N 239.271 1.985 0 50 BDAA CC(=O)NCCSC(=O)c1ccccc1F 2895839 DQMIWOIMNXCJHQ-UHFFFAOYSA-N 241.287 1.835 0 50 BDAA CCOC(=O)CC(C)(C)CC(=O)OCC 3106354 WKLBAFKOKJVNMN-UHFFFAOYSA-N 216.277 1.919 0 50 BDAA O=c1ccccn1CCCCn1ccccc1=O 4114274 NLBZLRVVXCYZOQ-UHFFFAOYSA-N 244.294 1.490 0 50 BDAA O=C(O)c1cc(-c2ccc(F)cc2)[nH]n1 4244835 FDNYHBASQZFVBL-UHFFFAOYSA-N 206.176 1.914 0 50 BDAA CCOc1c(CNc2ncn[nH]2)cccc1OC 4998016 YIOVJHCWEJOGST-UHFFFAOYSA-N 248.286 1.824 0 50 BDAA C[C@@H](NC(=O)Cc1ccccc1)[C@H]1CCCO1 6700162 AVSMEBRTAXMLQK-DGCLKSJQSA-N 233.311 1.913 0 50 BDAA CCC1(C(=O)N2CCC(CC(=O)O)CC2)CC1 310267220 HMOURMDIGODLGD-UHFFFAOYSA-N 239.315 1.890 0 50 BDAA O=C(Nc1cccc(Cl)c1)C1=NCCN1 170621769 RXOBKPNNSOHLPD-UHFFFAOYSA-N 223.663 1.280 0 50 BDAA C[C@@H]1CNC(=O)CCN1C(=O)OC(C)(C)C 66324235 JGCIQHSEGIAOBO-MRVPVSSYSA-N 228.292 1.132 0 50 BDAA C[C@H]1Cc2cc(C(=O)NC3CC3)ccc2O1 9028947 GRMKZWLGQXHVSL-QMMMGPOBSA-N 217.268 1.902 0 50 BDAA C[C@H]1CO[C@@H](CO)CN1CCSC(C)(C)C 252500271 SQQJLJBAMHESMN-WDEREUQCSA-N 247.404 1.600 0 50 BDAA CN(CC(F)(F)F)C(=O)c1ccoc1 124521645 STQDZPJNVOFEHV-UHFFFAOYSA-N 207.151 1.914 0 50 BDAA CCOC(=O)c1ccc(OCC)c(N)c1 345706 WKWDSLKXVGZOKZ-UHFFFAOYSA-N 209.245 1.844 0 50 BDAA Cc1nonc1-c1n[nH]c(-c2ccccc2)n1 6668021 NNSKSYNDZMMSCY-UHFFFAOYSA-N 227.227 1.830 0 50 BDAA Nc1ccc(I)cc1N 38364135 FUOSRKZBOIVBOS-UHFFFAOYSA-N 234.040 1.456 0 50 BDAA in-vitro CN1CC[C@@H](C(=O)N2CCC[C@@H]2C2CCC2)C1 334400709 FXUUCNKGGOVHJR-CHWSQXEVSA-N 236.359 1.729 0 50 BDAA COc1cc(F)ccc1-c1cnc(C(=O)O)cn1 215689371 LTMPBOFRYIGYSI-UHFFFAOYSA-N 248.213 1.990 0 50 BDAA CCOC(=O)c1cnc2cccnc2c1 78513458 ARMFCDDVBRLZCM-UHFFFAOYSA-N 202.213 1.807 0 50 BDAA COC(CNC(=O)OCC1CCCCC1)OC 243320714 LNDFSTDXPFVCQG-UHFFFAOYSA-N 245.319 1.912 0 50 BDAA CN(C)[C@@H]1C=CC[C@@H]2[C@H]1S(=O)(=O)C2(C)C 43215032 BEQUQTVFBHNPGH-OPRDCNLKSA-N 229.345 1.068 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@]1(C)CN 238115024 UKKWLYCFJANZTK-SNVBAGLBSA-N 200.282 1.345 0 50 BDAA Cc1noc([C@H](c2cccnc2)N2CCCC2)n1 95388704 RJKQMYBCIRLBTB-LBPRGKRZSA-N 244.298 1.958 0 50 BDAA O=C1[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)N1c1nccs1 239025306 BJRMROHFZNCHNQ-RBXMUDONSA-N 248.307 1.679 0 50 BDAA CC(C)C(=O)Nc1c2c(nn1C)CSC2 604419346 WFMWBNWEEDRUFE-UHFFFAOYSA-N 225.317 1.761 0 50 BDAA COC(=O)Cc1cc(O)nc2ccc(F)cc12 260478074 SNZGFMOAAZSLIW-UHFFFAOYSA-N 235.214 1.795 0 50 BDAA CC1(C)NCC[C@@]12C(=O)Oc1ccccc12 261507082 FCJXMEDYNWARDN-CYBMUJFWSA-N 217.268 1.615 0 50 BDAA O=c1c2nccn2cnn1C1CC2(CC2)C1 2325808615 JQCCWKZZYKZQMX-UHFFFAOYSA-N 216.244 1.006 0 50 BDAA C[C@@H](NC(=O)OC(C)(C)C)C(=O)NC(C)(C)C 43931194 YFJVSEQFUIKLML-MRVPVSSYSA-N 244.335 1.814 0 50 BDAA in-vitro CC1=NO[C@@](C(=O)O)(c2ccccc2)C1 1772715951 BYIIMJUVHYYICQ-LLVKDONJSA-N 205.213 1.763 0 50 BDAA COC(=O)c1ccnc(C(F)(F)F)c1 47202476 XQCJUIRPIWHLLS-UHFFFAOYSA-N 205.135 1.887 0 50 BDAA in-vitro CN(C)CC[C@@H]1CCCCN1Cc1cncnc1 1506415230 MNGVLHSSNIVTGG-AWEZNQCLSA-N 248.374 1.783 0 50 BDAA COC[C@@H](O)CN[C@H]1CCCC1(C)C 86857549 RGILYLJOWYKZBC-UWVGGRQHSA-N 201.310 1.162 0 50 BDAA CNC(=O)CSCc1ccc2nonc2c1 408518663 SQFMGKDDFUZDQC-UHFFFAOYSA-N 237.284 1.202 0 50 BDAA C[C@H]1CC(C)(C)CN1c1ncnc2[nH]cnc12 665750784 FJSPXLJWIHAZTL-QMMMGPOBSA-N 231.303 1.978 0 50 BDAA COc1ccc2[nH]c(CCCN)nc2c1 19737148 UFXLAXGCSCHCGO-UHFFFAOYSA-N 205.261 1.463 0 50 BDAA O=C(NOC1CCC1)[C@H]1CSCCS1 812787711 FNEKJIOAFLOYHA-MRVPVSSYSA-N 233.358 1.435 0 50 BDAA CC1(NC(=O)[C@@H](O)c2ccccc2F)CCC1 1857681682 BYIFMAHBXXKPOA-NSHDSACASA-N 237.274 1.918 0 50 BDAA Cc1nc2n[nH]c(N)c2c(C)c1Br 4023558 RLPPJNGVQYLWPR-UHFFFAOYSA-N 241.092 1.919 0 50 BDAA in-vitro Cc1cc(C(=O)N2CCCC2)ccc1N 19092629 HENXZZAIXYQYKZ-UHFFFAOYSA-N 204.273 1.813 0 50 BDAA in-vitro COC(=O)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1 21981481 LYYJQMCPEHXOEW-SECBINFHSA-N 243.303 1.807 0 50 BDAA in-vitro COC(=O)c1cc(C(N)=O)nc2ccc(F)cc12 584637165 AHEAFPSMZXSJRM-UHFFFAOYSA-N 248.213 1.259 0 50 BDAA COCCn1cncc1CN1C[C@H]2C[C@]2(C)C1 1772808486 RPSBGCPJUPUYFA-DGCLKSJQSA-N 235.331 1.371 0 50 BDAA Cc1cccc(N2C[C@@H](C(=O)N(C)C)CC2=O)c1 11355148 WYGNQARZHBEXKF-NSHDSACASA-N 246.310 1.436 0 50 BDAA O=C(O)Cc1cnnn1-c1ccccc1Cl 11888239 HOAFAHSBLOPRCP-UHFFFAOYSA-N 237.646 1.548 0 50 BDAA CN(C)c1nc2c(c(-c3cc[nH]n3)n1)CCCC2 19760149 SBAVYVRMSNCXDX-UHFFFAOYSA-N 243.314 1.812 0 50 BDAA CCOC(=O)N1CCN[C@H](c2cccs2)C1 19850420 YNIWHEQLSSKQCX-VIFPVBQESA-N 240.328 1.851 0 50 BDAA CCOC(=O)c1cc(=O)oc2cc(O)ccc12 136171 SNMUERBNQDOIQB-UHFFFAOYSA-N 234.207 1.675 0 50 BDAA in-vitro COCCNC(=S)N1CCCCCC1 5041433 CPDFCQFCQVTILK-UHFFFAOYSA-N 216.350 1.383 0 50 BDAA Nc1cccc(Br)c1C(=O)O 14985921 BNQPROAXWQCNKO-UHFFFAOYSA-N 216.034 1.730 0 50 BDAA in-vitro COC[C@H](C)NC(=O)N1C[C@H]2[C@H]3CC[C@@H](C3)[C@@H]21 257365130 UFRXKDWWOMBPMA-HTFCKZLJSA-N 238.331 1.461 0 50 BDAA CC1(C)[C@@H]2CC[C@@]13CS(=O)(=O)[N@@]1O[C@]13C2 1857524324 GBBJBUGPGFNISJ-CZULRBLNSA-N 229.301 1.100 0 50 BDAA CC(C)(C)OC(=O)N1CC(C)(C)OC[C@H]1CN 1857780479 KASFWBBKNJFEGM-SECBINFHSA-N 244.335 1.360 0 50 BDAA Cc1ccncc1NC(=O)CNC[C@@H]1CCCO1 237758666 HBDZOHBOEITFIR-NSHDSACASA-N 249.314 1.097 0 50 BDAA CC(C)[C@H]1OCC[C@@H]1CN[C@H]1CCO[C@@H]1C 328619537 FZZIJTJTVQLPQX-FVCCEPFGSA-N 227.348 1.815 0 50 BDAA C[C@H](N)c1ccc(NC(=O)Cc2cc[nH]n2)cc1 429580122 STBRXBZAFBWQGX-VIFPVBQESA-N 244.298 1.611 0 50 BDAA C[C@@H](C(=O)N1CCC[C@@H](O)CC1)C1CC1 334328533 MZKVASAKQYCGCH-MWLCHTKSSA-N 211.305 1.406 0 50 BDAA O=C1CCCN1[C@@H]1CCN([C@@H]2C=CCCC2)C1 334359170 VLVHDTKBMXGFEO-CHWSQXEVSA-N 234.343 1.792 0 50 BDAA Cc1nn(C)cc1CN(C)CCc1nccn1C 670472535 HBSJPENSWHSFQG-UHFFFAOYSA-N 247.346 1.137 0 50 BDAA Cc1cccc(NC(=O)CCn2cnnn2)c1 4721817 KBONDIPTLPBXHU-UHFFFAOYSA-N 231.259 1.010 0 50 BDAA Cc1noc(C)c1S(=O)(=O)N1CCCC1 141948 NTPMLQSFLOLDEL-UHFFFAOYSA-N 230.289 1.076 0 50 BDAA CCOC(=O)C12CCC(C(=O)O)(CC1)CC2 173573 AKCJDZLLWVXNFU-UHFFFAOYSA-N 226.272 1.975 0 50 BDAA O=C(O)CCC(=O)Nc1cc(F)ccc1F 339234 JSWGHGIKDYAJNI-UHFFFAOYSA-N 229.182 1.768 0 50 BDAA COc1ccc(S(=O)(=O)NC(C)C)cc1C 382489 FZSQKCQDQYGAFC-UHFFFAOYSA-N 243.328 1.690 0 50 BDAA c1cnc2cc3c(cc2n1)[C@H]1CNC[C@@H]3C1 1481833 JQSHBVHOMNKWFT-DTORHVGOSA-N 211.268 1.804 0 50 BDAA fda CCOC(=O)[C@@H](C)N1C(=O)C(=O)c2ccccc21 2751188 LRUPULYZEKQQTL-MRVPVSSYSA-N 247.250 1.168 0 50 BDAA NCCc1ccc(-c2cncc(C(=O)O)n2)cc1 2356153131 SVTYFAHDEDPBPN-UHFFFAOYSA-N 243.266 1.343 0 50 BDAA OCCOCCNCc1ccc(Cl)cc1 6495143 PZOMOFXVOFDMST-UHFFFAOYSA-N 229.707 1.439 0 50 BDAA Cc1nc(C(=O)NCc2ccco2)co1 22606307 QXNTWYRKQPBHHM-UHFFFAOYSA-N 206.201 1.506 0 50 BDAA COc1ccc(-c2nnc3n2C(=O)CS3)cc1 23279784 BISVHCWGKLMNES-UHFFFAOYSA-N 247.279 1.700 0 50 BDAA O=C(O)[C@H]1CCC(=O)N(CC2CCCCC2)C1 50919610 DMTFZGIGCORRAP-NSHDSACASA-N 239.315 1.890 0 50 BDAA CCn1cc(C(=O)NC2=NCCS2)c(C)n1 2762395 JHNKGYDZDWSVDU-UHFFFAOYSA-N 238.316 1.044 0 50 BDAA CC(C)(C)OC(=O)N[C@@]1(C)CCNC1 34480879 DIQWSFWWYVRXRO-JTQLQIEISA-N 200.282 1.263 0 50 BDAA N[C@H](C(=O)O)c1cc(Cl)ccc1F 2528430 LICMDDZCXQAEDE-ZETCQYMHSA-N 203.600 1.564 0 50 BDAA C[C@]1(c2nc(-c3ccon3)no2)C[C@@H]1F 333468408 HUNNCYSKAZPBFO-RCOVLWMOSA-N 209.180 1.724 0 50 BDAA O=C(O)[C@H]1CNc2cc(Cl)ccc2O1 75422855 ZVDAUGDLMLQGFD-MRVPVSSYSA-N 213.620 1.598 0 50 BDAA C[C@@]1(C(=O)N2CCn3cncc3C2)CCCCO1 72147294 MSZRECDVNOIKBE-ZDUSSCGKSA-N 249.314 1.185 0 50 BDAA Cc1cc(C(=O)N2CCC[C@]2(C)C(=O)O)co1 129847395 VEHJGGFMFQXTIH-GFCCVEGCSA-N 237.255 1.667 0 50 BDAA Cc1cc(F)cc(C(=O)N[C@@H]2C[C@H]2CO)c1 335708614 FUHCESOUZPZIEL-GXSJLCMTSA-N 223.247 1.245 0 50 BDAA C[C@@H]1C[C@@H]1CNC(=O)[C@@H]1CCc2cccnc21 341791848 BGQIWQXJHMZJMG-YUSALJHKSA-N 230.311 1.884 0 50 BDAA O=Cc1ccc(N2CCC[C@H](C(=O)O)C2)o1 31973653 SKBRIWPGEGSGJR-QMMMGPOBSA-N 223.228 1.393 0 50 BDAA COC(=O)c1nc(-c2ccccc2)cnc1N 82295907 RVVQRVZLKXYWAR-UHFFFAOYSA-N 229.239 1.512 0 50 BDAA CN[C@@H](CC(C)C)c1nc(-c2cccnn2)no1 95508025 RQSMANIFTDDTOU-JTQLQIEISA-N 247.302 1.833 0 50 BDAA O=C(O)[C@@H]1[C@@H]2C[C@@H]3[C@H]4[C@H]5[C@H](C[C@@H]1[C@H]5[C@@H]42)[C@H]3C(=O)O 257357170 MLCKZXZLBVXZET-ZECHGXAVSA-N 248.278 1.166 0 50 BDAA COC(=O)c1ncn2c1C(=O)c1ccccc1-2 263624463 QSRUFXJYEDDSDB-UHFFFAOYSA-N 228.207 1.203 0 50 BDAA CCCc1ccc(CN2C[C@H]3[C@@H](C2)[C@@H]3C(=O)O)o1 534661623 JDMYUJBSGQBQKP-ITGUQSILSA-N 249.310 1.995 0 50 BDAA CCOCC(=O)N[C@@H]1CC(=O)Nc2ccccc21 584886330 GCOWJDVRPROEIL-LLVKDONJSA-N 248.282 1.223 0 50 BDAA C=CC(=O)N1CC(C)(CC(F)(F)F)C1 952884468 HFJBZXOONDKKPY-UHFFFAOYSA-N 207.195 1.973 0 50 BDAA COC(=O)Cc1ncccc1Br 72267039 KCXIUMHZGOAWOW-UHFFFAOYSA-N 230.061 1.560 0 50 BDAA in-vitro C[C@@H]1SCC[C@]1(O)[C@H](N)C(C)(C)C 958527990 KZGMCXVPYMRNCI-QXFUBDJGSA-N 203.351 1.616 0 50 BDAA CC(C)(C)OC(=O)N1Cc2cncnc2C1 40448946 ZIXLTKRZAAXURW-UHFFFAOYSA-N 221.260 1.727 0 50 BDAA in-vitro Cc1ccc(C[C@H](N)C(=O)O)c(Cl)c1 168778838 HYFOYEOZSRIHPU-VIFPVBQESA-N 213.664 1.603 0 50 BDAA CNC(=O)COc1ccc(F)cc1OC(C)C 170611142 QGTFRNAUHFIJFN-UHFFFAOYSA-N 241.262 1.738 0 50 BDAA CCc1cc(C(=O)O[C@@H]2CCCCC2=O)n[nH]1 914953602 YVFJOKNDXIWAQG-LLVKDONJSA-N 236.271 1.641 0 50 BDAA Cc1ccc(C)c(-c2nc(C(=O)O)nn2C)c1 1506415135 LWCHOZUODVJUMX-UHFFFAOYSA-N 231.255 1.797 0 50 BDAA CN1C(=O)C[C@H](C(=O)O)[C@@H]1c1ccccc1 13727319 OWKGDEDCXQCCSO-ONGXEEELSA-N 219.240 1.291 0 50 BDAA in-vitro CC1=N[C@@H](C)C(=O)Nc2cc(F)ccc21 1615057767 IWGPMWHTECDFLV-ZETCQYMHSA-N 206.220 1.975 0 50 BDAA CSC1=N[S@](=O)c2ccccc2N1 5211213 OMFVVTMJSCAISZ-ZDUSSCGKSA-N 212.299 1.854 0 50 BDAA Cc1ccc(CN2CCN(C)CC2)cc1 19359518 GSDPDUAEOGGTQE-UHFFFAOYSA-N 204.317 1.742 0 50 BDAA C[C@H]1CCCN(Cc2csc(N)n2)C1 3888609 FIQGFRSJRWEWCC-QMMMGPOBSA-N 211.334 1.957 0 50 BDAA in-vitro O=C(O)CNc1cccc(Br)c1 8702687 OXCSUXIQYMOULR-UHFFFAOYSA-N 230.061 1.946 0 50 BDAA in-vitro c1ccc(N2CCN([C@@H]3CCCNC3)CC2)cc1 35835457 GYOZHHAQYIBVKK-OAHLLOKOSA-N 245.370 1.561 0 50 BDAA in-vitro O[C@H]1Cc2ccccc2[C@H]1NCc1cncnc1 119165642 NGLDHTONWMNULX-UONOGXRCSA-N 241.294 1.225 0 50 BDAA CC[C@H](O)CN1CCCC[C@@H](COC)C1 253397661 LCSHZTZWSHPGAN-NEPJUHHUSA-N 215.337 1.506 0 50 BDAA O=C(O)CN(C(=O)[C@H]1C[C@H]2C=C[C@H]1C2)C1CCC1 655588730 OYFFPTLXJHQYBC-NHCYSSNCSA-N 249.310 1.664 0 50 BDAA Cc1c(C=O)c(=O)n(-c2ccccc2)n1C 119347 QFYZFYDOEJZMDX-UHFFFAOYSA-N 216.240 1.297 0 50 BDAA biogenic,in-vitro CCOc1ccc([C@@]2(C)CC(=O)NC2=O)cc1 235393 HTVAFBWOKUXWOZ-CYBMUJFWSA-N 233.267 1.390 0 50 BDAA NC1=NC(=O)[C@H](Cc2cccc(Cl)c2)S1 1298842 RNOYYYMIUKPDIH-QMMMGPOBSA-N 240.715 1.839 0 50 BDAA CC1(C)OC(=O)c2c(O)cc(O)cc2O1 2526537 SCUNOPZGRLWNEJ-UHFFFAOYSA-N 210.185 1.383 0 50 BDAA in-vitro O=C1CN2CC[C@H]1[C@@H](c1ccccc1)C2 6475863 YPNBQPYSEMXOHR-NWDGAFQWSA-N 201.269 1.675 0 50 BDAA Cc1cccc2c1[nH]c1nc(NN)nnc12 6557032 IENCLQAXYAPTJO-UHFFFAOYSA-N 214.232 1.100 0 50 BDAA [O-][n+]1ccc(CCCc2cc[n+]([O-])cc2)cc1 2582070 GNJOFEAHBYONMJ-UHFFFAOYSA-N 230.267 1.129 0 50 BDAA O=C1CCC[C@]2(c3ccccc3)NCCN12 35572437 KPHBHBGNCYQPPL-ZDUSSCGKSA-N 216.284 1.455 0 50 BDAA CC[C@@H](C(=O)O)c1cn2cccnc2n1 34925059 MVOSXTICSYHNIT-SSDOTTSWSA-N 205.217 1.308 0 50 BDAA C[C@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1CO 35570904 MRQXTCAWNGPCMI-WCQYABFASA-N 249.310 1.883 0 50 BDAA C[C@H](C(=O)OC(C)(C)C)N(C)c1ccn(C)n1 253416858 DUKMXCIYTIPHCC-SECBINFHSA-N 239.319 1.587 0 50 BDAA CCNCC(=O)Nc1c(C)cccc1C 2036824 WRMRXPASUROZGT-UHFFFAOYSA-N 206.289 1.851 0 50 BDAA biogenic,world CC[C@@H](C)n1[nH]c(=NC(=O)c2ccon2)cc1C 330698164 WFOZVXANJWLPSB-MRVPVSSYSA-N 248.286 1.825 0 50 BDAA C[C@H]1CN(C(=O)/C=C/c2ccccn2)C[C@@H](C)N1 153469808 SOZVITYTAFQRKW-PKRZQGHMSA-N 245.326 1.304 0 50 BDAA Cc1[nH]ccc1C(=O)N1CCC[C@H](C)[C@@H]1CN 237713487 CNPYCQVNYIKWNX-CABZTGNLSA-N 235.331 1.523 0 50 BDAA O=C([C@H]1CC12CCCC2)N1CC2(CCOC2)C1 334430008 USSLYNWFTOEPJU-LLVKDONJSA-N 235.327 1.816 0 50 BDAA N[C@@H]1C(=O)N[C@H]1c1cccc2ccccc12 44123201 GAEUQJJEFPEHDW-RYUDHWBXSA-N 212.252 1.338 0 50 BDAA CCOCCOCC(=O)Nc1ccc(O)cc1 130907611 OJOHSHXYAQNFET-UHFFFAOYSA-N 239.271 1.384 0 50 BDAA CCOC(=O)c1ncn2ccc(Cl)nc12 149977166 CMGUFWHUAWJDRJ-UHFFFAOYSA-N 225.635 1.559 0 50 BDAA Cc1ccc2c(c1)[C@H](N(C)C)C(=O)N2CC(=O)O 96027436 SWPWAHFNBIQCQS-LBPRGKRZSA-N 248.282 1.029 0 50 BDAA CN(CCN1C[C@H]2CC[C@@H]1C2)Cc1ncc[nH]1 244816876 SQEKKEIGCAGPFK-NWDGAFQWSA-N 234.347 1.326 0 50 BDAA CCOC(=O)c1cn2cccc(C=O)c2n1 390225643 BVMIIWLDDNLTGJ-UHFFFAOYSA-N 218.212 1.324 0 50 BDAA O=Cc1cc(-c2ccc(C(=O)O)o2)ccn1 725261037 HZKIEOFJFOCAEN-UHFFFAOYSA-N 217.180 1.852 0 50 BDAA C/C=C/c1nc(C(C)(C)NC(C)=O)no1 685943594 YZLBSOMQELLNIF-AATRIKPKSA-N 209.249 1.474 0 50 BDAA C=CC(=O)Nc1ccnc(O[C@@H]2CCOC2)c1 888098809 RFLVQDBEXRJRNI-SNVBAGLBSA-N 234.255 1.374 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@H]2C[C@]2(CO)C1 95707963 BTWDGFQQIGGAPU-GZMMTYOYSA-N 213.277 1.236 0 50 BDAA in-vitro Nc1ncc2cccc(Br)c2n1 95930344 IVNZJECPQXPGRG-UHFFFAOYSA-N 224.061 1.975 0 50 BDAA in-vitro Nc1cnc(-c2cccc3ccnn23)cn1 72155923 MNBDPLXLJPBTDW-UHFFFAOYSA-N 211.228 1.374 0 50 BDAA C[C@]1(Cc2nn[nH]n2)CC1(Cl)Cl 408502835 ULKZGNMUARNKJX-YFKPBYRVSA-N 207.064 1.326 0 50 BDAA C[C@@]1(CO)C[C@H](O)CN1Cc1cccc(F)c1 585116018 DIZNUWKWPMEXSK-STQMWFEESA-N 239.290 1.143 0 50 BDAA NS(=O)(=O)c1cc(Cl)cc(Cl)c1 90873 AHNOVNYOUPQVRX-UHFFFAOYSA-N 226.084 1.641 0 50 BDAA in-vitro Cc1nn(C)c2ncc(C(=O)O)c(Cl)c12 160998 LHEUUYZQYKWDSY-UHFFFAOYSA-N 225.635 1.628 0 50 BDAA in-vitro CCCn1nc(C)c(NC(=O)[C@H]2C=CCN2)c1C 1529158443 CXFUXRBBOPGZKZ-LLVKDONJSA-N 248.330 1.376 0 50 BDAA COC(=O)C12CCC(C(=O)OC)(CC1)CC2 1045350 HDOVTVDGSLEUSK-UHFFFAOYSA-N 226.272 1.673 0 50 BDAA in-vitro CC(C)(C)OC(=O)CCn1cc(N)cn1 408717785 UGUOPGYXDOYPNK-UHFFFAOYSA-N 211.265 1.197 0 50 BDAA O=C1COCc2c(Br)cccc2N1 144354920 HFFWCTZDILIVMY-UHFFFAOYSA-N 242.072 1.918 0 50 BDAA CC1(C)CCN(CCS(C)(=O)=O)CC1 240412628 FNLXQTYTVOMIKF-UHFFFAOYSA-N 219.350 1.153 0 50 BDAA Brc1ccc(-n2cncn2)cn1 216131633 UPWCABSGGKKELR-UHFFFAOYSA-N 225.049 1.425 0 50 BDAA CCOC(=O)c1nc2cc(F)ccn2n1 238298722 FDXNTPCWORDYPX-UHFFFAOYSA-N 209.180 1.045 0 50 BDAA OC[C@H]1CCCN(Cc2ccc3c(c2)OCO3)C1 5770852 UEKCCTGUWXNLDT-LBPRGKRZSA-N 249.310 1.620 0 50 BDAA CCc1noc(C)c1C(=O)Nc1nncs1 13330527 LPGIQDBKAHPURD-UHFFFAOYSA-N 238.272 1.649 0 50 BDAA CN(C)C(=O)Cc1ccc(NC(=O)C2CC2)cc1 13715373 HOIQZLJGIWQZSR-UHFFFAOYSA-N 246.310 1.666 0 50 BDAA OCCCNc1ccc(C(F)(F)F)cn1 19232826 KKWVDGAMYOVNLK-UHFFFAOYSA-N 220.194 1.895 0 50 BDAA O=C1CC(=O)[C@@H](C(=O)O)[C@@H](c2ccccc2)C1 19947250 HTQUUUMPKJSRDL-PWSUYJOCSA-N 232.235 1.403 0 50 BDAA CN1C(=O)C(=O)c2c(Br)cccc21 19966728 YIXIWKWPNPKAKX-UHFFFAOYSA-N 240.056 1.608 0 50 BDAA Nc1ccc(C(=O)NC2CC2)c(Cl)c1 20220848 XNNFLYUPGKETEO-UHFFFAOYSA-N 210.664 1.814 0 50 BDAA in-vitro CC(C)(C)c1ccc(OC[C@@H](O)CN)cc1 2454817 LPNCSYWIVAILJB-NSHDSACASA-N 223.316 1.683 0 50 BDAA in-vitro OC1CCN(c2ccc(Cl)nn2)CC1 2563757 GYVIZUPSUNWREG-UHFFFAOYSA-N 213.668 1.091 0 50 BDAA in-vitro O=C(NCC[C@H]1C[C@H](F)C1)c1cc(O)ncn1 1875282658 NTDIDXTVAQDYHE-ZKCHVHJHSA-N 239.250 1.050 0 50 BDAA Nc1nc(N)c2ncn(CC3=CCCC3)c2n1 901474554 KPNJLEFBMDZVPX-UHFFFAOYSA-N 230.275 1.101 0 50 BDAA CCc1cnc(N)nc1N1CCC(F)CC1 1772704743 SQCGLDSNCFEJSL-UHFFFAOYSA-N 224.283 1.560 0 50 BDAA CSc1ccc(C(=O)N[C@H](C)C(=O)O)o1 123920247 ZMJPDNHLBGAQAF-RXMQYKEDSA-N 229.257 1.204 0 50 BDAA CN1CCCN(C(=O)c2cccc(F)c2)CC1 6731409 FMSVQQAYXKPDJV-UHFFFAOYSA-N 236.290 1.603 0 50 BDAA Cc1nccn1CCCN(C)CC1(C)COC1 336710062 QIGCWILWULSDMN-UHFFFAOYSA-N 237.347 1.550 0 50 BDAA O=C1OC[C@H]2CN(Cc3ccsc3)CCN12 371336066 NKLIJCMOEOCXFJ-SNVBAGLBSA-N 238.312 1.385 0 50 BDAA CC[C@@H](NC(=O)Cc1ccccc1)C(=O)O 280935 DYABLFHJCQDJHY-SNVBAGLBSA-N 221.256 1.209 0 50 BDAA CC(=O)c1cccc(NC(=O)c2cnccn2)c1 418320 OLFHRFQEFHWUDQ-UHFFFAOYSA-N 241.250 1.932 0 50 BDAA COc1cc(C)c(S(N)(=O)=O)cc1C(C)C 1013273 HUGWDIORKXMWNN-UHFFFAOYSA-N 243.328 1.774 0 50 BDAA CC1=[N+]([O-])C(C)(C)C(c2ccco2)=[N+]1[O-] 1820489 BSTZUZJLMINLJT-UHFFFAOYSA-N 208.217 1.300 0 50 BDAA O=C(O)c1cc(Cl)nc(Cl)c1O 2525009 LOQNBXJKGZGLCJ-UHFFFAOYSA-N 208.000 1.792 0 50 BDAA O=C(CCC1CCCC1)Nc1ncn[nH]1 2845376 APIHMUXUQGGBGB-UHFFFAOYSA-N 208.265 1.714 0 50 BDAA Cn1c(CCC(=O)O)nc2ccccc21 3120347 WIKFGRIKIICZOF-UHFFFAOYSA-N 204.229 1.591 0 50 BDAA c1cc2c(cc1CNC[C@H]1CCCO1)OCCO2 6747485 BTSJQNIDOWQNNA-GFCCVEGCSA-N 249.310 1.726 0 50 BDAA O=C1Nc2snnc2C(=O)[C@@H]1c1ccccc1 109861882 KPILJRDZLPHUPV-ZETCQYMHSA-N 245.263 1.457 0 50 BDAA CC(C)Nc1cc(-c2cc[nH]n2)ncn1 67867769 YMQFPUALCOHMEW-UHFFFAOYSA-N 203.249 1.687 0 50 BDAA COC(=O)[C@@H](N)C(F)(F)c1ccccc1 38235963 MXOGWEOPPLIUCC-MRVPVSSYSA-N 215.199 1.279 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@]2(CCCN2)C1 43220733 JMCDKYJLNLUCRX-GFCCVEGCSA-N 226.320 1.749 0 50 BDAA in-vitro O=C(O)[C@H]1CS[C@H](c2ccsc2)N1 205063 HFXYHJCOHIVMIH-RNFRBKRXSA-N 215.299 1.536 0 50 BDAA in-vitro Cc1nc(N)c(Cc2ccccc2F)c(N)n1 2559821 MIYYOMSMQREKGX-UHFFFAOYSA-N 232.262 1.679 0 50 BDAA Fc1ccc(F)c(CN2CCOCC2)c1 23280923 UDGOQDUPOHWPAZ-UHFFFAOYSA-N 213.227 1.797 0 50 BDAA CS(=O)(=O)N1CC2(CCC2)[C@H]1c1ccco1 334687096 JLQFMLZROYHCED-SNVBAGLBSA-N 241.312 1.766 0 50 BDAA Cn1nccc1[C@@H]1[C@@H](CN)CCCN1C1CC1 159907575 CLQJJIMBCJTEAB-MFKMUULPSA-N 234.347 1.294 0 50 BDAA CO[C@H]1CC[C@H](NC(=O)c2cc(F)c[nH]2)C1 335079009 KCLFKHCAQVYODR-IUCAKERBSA-N 226.251 1.451 0 50 BDAA O=C(O)CNC(=O)C[C@H]1CCOc2ccccc21 238171476 FXUXIKXXWGEHQG-SECBINFHSA-N 249.266 1.144 0 50 BDAA O=S1(=O)C=C2c3ccccc3CC[C@@H]21 45028131 YGINYKBQXXXZSI-NSHDSACASA-N 206.266 1.771 0 50 BDAA O=C(O)c1ccc(CN2CCCNC2=O)cc1 43323329 XTYMKCIPTCQNEU-UHFFFAOYSA-N 234.255 1.300 0 50 BDAA N[C@H]1[C@H]2CC[C@@H]1CN([C@@H]1CCCSC1)C2 426593516 AMUCWZUYOAIVIX-WRWGMCAJSA-N 226.389 1.551 0 50 BDAA c1cc([C@@H]2CCCN(c3ccncn3)C2)ncn1 91575413 KMWUTCJLUUMLEE-LLVKDONJSA-N 241.298 1.651 0 50 BDAA C[C@@H]1[C@@H](O)CCCN1C(=O)c1cc(F)c[nH]1 295838837 AZGHPIKNSARJLT-XCBNKYQSSA-N 226.251 1.139 0 50 BDAA O[C@H]1[C@]23CCC[C@@]2(C3)[C@@H](O)[C@]23CCC[C@]12C3 253615546 OOCVEKZQVWCOPA-LEZGYBIHSA-N 220.312 1.843 0 50 BDAA C[C@@H](Oc1cccc(-c2cncnc2)c1)C(=O)O 534647993 YKMVOWFHHPASOV-SECBINFHSA-N 244.250 1.996 0 50 BDAA COC(C)(C)CCNC(=O)c1ccc(O)cn1 584899391 PFCNHWVYKUVTDT-UHFFFAOYSA-N 238.287 1.332 0 50 BDAA CC/C=C\CCCN1CCN(CC)C(=O)C1 822293507 BQVCXDOGQYQWHD-WAYWQWQTSA-N 224.348 1.897 0 50 BDAA CC[C@@H](COC)NC(=O)N(CCO)[C@H](C)CC 585137426 YDMNCVNECJZGAZ-MNOVXSKESA-N 246.351 1.214 0 50 BDAA Cc1cnc(NC[C@@](C)(O)C2CC2)nc1 389723858 QFPKGHLMJPEOQP-LLVKDONJSA-N 207.277 1.358 0 50 BDAA CC[C@@H](C)c1nccc(=NCc2cnn[nH]2)[nH]1 1875286798 GSKYLXUTCYXXQM-MRVPVSSYSA-N 232.291 1.142 0 50 BDAA CC(C)c1nnc(CN[C@H](C)[C@H]2CCCO2)o1 170077402 MYRFCVAHGULKFD-NXEZZACHSA-N 239.319 1.850 0 50 BDAA COC(=O)[C@H]1CC[C@H](C(=O)OC)CC1 100003916 LNGAGQAGYITKCW-OCAPTIKFSA-N 200.234 1.139 0 50 BDAA in-vitro CO[C@@](C)(C1CC1)[C@@H](C)Nc1ccnc(C)n1 408521381 RIOKADGFEVVCBC-NOZJJQNGSA-N 235.331 2.401 0 50 BDAA C=Cn1cc(CNc2ccn(C)n2)cn1 194349295 IGNNIKVPUKINDU-UHFFFAOYSA-N 203.249 1.329 0 50 BDAA C=CC(=O)Nc1cccnc1N1CCOCC1 1346081432 CNLSLLYGABEWGV-UHFFFAOYSA-N 233.271 1.043 0 50 BDAA CO[C@H]1C[C@@H](N(C)C(=O)c2csc(O)n2)C1 329319192 RAWLLVUXULQWMH-KNVOCYPGSA-N 242.300 1.098 0 50 BDAA C[C@H](C(=O)O)N(C)C(=O)[C@@H]1C[C@H]1c1cccnc1 242191300 XENHMTYDWHZUSZ-DVVUODLYSA-N 248.282 1.117 0 50 BDAA Cc1nsnc1C(=O)N1C[C@@H]2CCC[C@@H]21 1857682145 JJAGSYINHDDDMS-YUMQZZPRSA-N 223.301 1.471 0 50 BDAA COC(=O)[C@@H]1C[C@@]12C(=O)Nc1ccc(C)cc12 261171501 GAMHEZQYFPRFBX-ZANVPECISA-N 231.251 1.378 0 50 BDAA CSCCCN1C[C@H](C)O[C@H](C)C1 23282213 ROVISEVTHMLOQI-AOOOYVTPSA-N 203.351 1.849 0 50 BDAA C[C@@H]1CCC[C@@H](N2CCC[C@@H](C(N)=O)C2)C1 23282760 CYDMFCHFZIFROE-IJLUTSLNSA-N 224.348 1.762 0 50 BDAA CN1CCN(C(=S)Nc2ccccc2)CC1 5599859 XKZSVFMALMPFHB-UHFFFAOYSA-N 235.356 1.631 0 50 BDAA biogenic CC(C)(N)CNC(=O)NC1CCCCC1 168382749 FYBBHSODMBCFLC-UHFFFAOYSA-N 213.325 1.356 0 50 BDAA O=C(O)[C@@H]1CC(=O)N(Cc2ccccc2)C1 151451 VYKQDWPBYULGPF-SNVBAGLBSA-N 219.240 1.120 0 50 BDAA in-vitro CCOC(=O)C[C@@H](N)c1ccc(C)cc1 43553 JOQNRQTYBXMXQY-LLVKDONJSA-N 207.273 1.948 0 50 BDAA in-vitro c1ccc(CN2CCN(C3COC3)CC2)cc1 1203302381 VTPMUMJUXIYHJT-UHFFFAOYSA-N 232.327 1.203 0 50 BDAA Cc1n[nH]cc1CNC(=O)[C@H]1[C@@H](C)C1(F)F 335328574 XZWBYHQFPXXMCY-SVGQVSJJSA-N 229.230 1.236 0 50 BDAA COCc1nc(-c2ccc(F)cc2)nn1C 2100539554 NWGXBWVMHVKXMW-UHFFFAOYSA-N 221.235 1.768 0 50 BDAA CC[C@@H]1COCc2nnc(-c3cncnc3C)n21 2100556039 BRASNJSEVZQCJZ-SECBINFHSA-N 245.286 1.525 0 50 BDAA COC(=O)c1c(-n2cnnn2)sc(C)c1C 33695 BDPXNDMSSXDKDG-UHFFFAOYSA-N 238.272 1.127 0 50 BDAA CC(=O)c1cccn1S(=O)(=O)c1ccccc1 92535 HJDMXZKPGSYRAE-UHFFFAOYSA-N 249.291 1.928 0 50 BDAA O=C(NC[C@H]1CCCO1)c1ccccc1 142915 PUWUDJOAVMKLBK-LLVKDONJSA-N 205.257 1.595 0 50 BDAA CC1(C)CCCC2=C1C[C@H]1C(=O)NNC(=O)[C@H]1C2 273009 BABIJJWXNCRSSX-VHSXEESVSA-N 248.326 1.680 0 50 BDAA biogenic CC1(C)C(c2ccccc2)=[N+]([O-])CN1O 300064 DUFGGHRGHRZDBI-UHFFFAOYSA-N 206.245 1.427 0 50 BDAA CC[C@H]1NC(=S)N(c2ccccc2)C1=O 403575 HIDHIQVHRMAIHA-SECBINFHSA-N 220.297 1.686 0 50 BDAA O=CN1CCN(C[C@@H]2CC=CCC2)CC1 761382 DLSSUDRSKMFPNR-GFCCVEGCSA-N 208.305 1.117 0 50 BDAA CN(C)CCOC(=O)c1ccc2c(c1)OCO2 858823 UQGWPPVDSPYVJV-UHFFFAOYSA-N 237.255 1.134 0 50 BDAA c1cc2c(cc1CC1CCNCC1)OCO2 2555445 MMVHCQZLXBLDEV-UHFFFAOYSA-N 219.284 1.957 0 50 BDAA CNC(=O)C(=O)Nc1ccc(Cl)c(Cl)c1 2892153 XTVZKFYNHXNNIS-UHFFFAOYSA-N 247.081 1.678 0 50 BDAA COc1ccc(OC)c(-c2cc(C(=O)O)n[nH]2)c1 4244839 WURQRAFRDPPKJG-UHFFFAOYSA-N 248.238 1.792 0 50 BDAA Cc1ccc(CN(C)C(=O)Cc2nnc(C)o2)o1 331095885 ADSQXZLEVUJAQA-UHFFFAOYSA-N 249.270 1.481 0 50 BDAA O=C(NCCCn1cccn1)N1C[C@H]2CC[C@H]1C2 120393860 AXOKQAWAUFYKRU-RYUDHWBXSA-N 248.330 1.467 0 50 BDAA COc1cc(F)cc(NC(=O)[C@@H]2CCNC2)c1 237114775 SMRZUEQJZDCWSH-MRVPVSSYSA-N 238.262 1.382 0 50 BDAA O=C(Nc1ccccc1F)c1ncccn1 72437437 XWTBGSSKVOSVRX-UHFFFAOYSA-N 217.203 1.868 0 50 BDAA C[C@@H]1C[C@H]1c1ccc(CN2CC[C@@H](C(N)=O)C2)o1 245505009 LIXVZCYTAONWGY-CKYFFXLPSA-N 248.326 1.710 0 50 BDAA CC(=O)N[C@@H]1CCN(c2ccccc2F)C1 292357985 WAFRTQJGQAVPHM-SNVBAGLBSA-N 222.263 1.541 0 50 BDAA CC(C)(C)O[C@H]1C[C@H]1S(=O)(=O)C1CC1 45027753 MSMXZUHZRKTDJW-DTWKUNHWSA-N 218.318 1.520 0 50 BDAA NC[C@@H]1CCCN1C(=O)C[C@H](N)c1ccccc1 237951332 FVJRGVZTHWKIQJ-STQMWFEESA-N 247.342 1.026 0 50 BDAA c1cnc(NCCCO[C@@H]2CCOC2)cn1 268104161 BCZHKGMCLZUDKN-SNVBAGLBSA-N 223.276 1.084 0 50 BDAA Nc1cnc(-c2cccc3ocnc23)cn1 2325814571 PUSYZEFTJWPZBI-UHFFFAOYSA-N 212.212 1.867 0 50 BDAA COC(=O)C1=Nc2ccc(F)cc2C(=O)C1 261508558 UPHATIULRLLAIL-UHFFFAOYSA-N 221.187 1.658 0 50 BDAA COC(=O)c1nc(Br)cs1 72204584 PVBDGICQWHWHGK-UHFFFAOYSA-N 222.063 1.692 0 50 BDAA in-vitro Nc1cc(Br)cc2cn[nH]c12 72267048 ZFKUWCXXSFKAGI-UHFFFAOYSA-N 212.050 1.908 0 50 BDAA in-vitro Cn1cc2c(Br)cncc2n1 956440891 NHRZUMLQUORGJT-UHFFFAOYSA-N 212.050 1.731 0 50 BDAA O=C(O)c1ccccc1CC(=O)C1CC1 1775956230 DRYCFCOTEMTDKJ-UHFFFAOYSA-N 204.225 1.906 0 50 BDAA Cc1cnc(NCc2ccc(CCO)cc2)nc1 897356968 ANOWYJSMBIPKRI-UHFFFAOYSA-N 243.310 1.932 0 50 BDAA CCc1ncnc(N2C[C@H](O)C(C)(C)C2)c1F 279336513 DOAYLHSCJQYLLD-VIFPVBQESA-N 239.294 1.385 0 50 BDAA CCCCC[C@H](C)NC(=O)c1cnnc(O)c1 408522485 AAVFQFWAFIEQSR-VIFPVBQESA-N 237.303 1.881 0 50 BDAA Oc1nnc(SC[C@H]2CCCCO2)[nH]1 194619811 CCAHHPGXCNAISI-ZCFIWIBFSA-N 215.278 1.172 0 50 BDAA Cc1nc(CN(C)CCn2nccc2C)no1 1506416726 INUIOXBJOWQHTJ-UHFFFAOYSA-N 235.291 1.015 0 50 BDAA O=C(CC1=CCCC1)N1CCCC[C@H]1CO 1857684440 NZNWQDRLZSCXRY-LBPRGKRZSA-N 223.316 1.860 0 50 BDAA CN(Cc1ccccc1)C1CCNCC1 818596 JQSWRIGANADNJD-UHFFFAOYSA-N 204.317 1.870 0 50 BDAA in-vitro C[C@@H](CCC(=O)Nc1nccs1)C(=O)O 802043 OONRYWBUICKQEV-LURJTMIESA-N 228.273 1.583 0 50 BDAA in-vitro O=C1CCCN1C(=O)OCc1ccccc1 34569488 DVMZKGUWEAXMRT-UHFFFAOYSA-N 219.240 1.946 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CC[C@@H]2CN[C@H]2C1 12506738 VGJOEEIXDPWTAZ-BDAKNGLRSA-N 212.293 1.215 0 50 BDAA CN1CCN(NC2CCCCCCC2)CC1 19169190 UPOSHHAKXZULSQ-UHFFFAOYSA-N 225.380 1.851 0 50 BDAA CN(C)CCN(C)Cc1ccccc1F 19606640 UXXVCRSVHHSMGD-UHFFFAOYSA-N 210.296 1.819 0 50 BDAA CCOC(=O)N1CCN[C@@H](c2cccs2)C1 19850417 YNIWHEQLSSKQCX-SECBINFHSA-N 240.328 1.851 0 50 BDAA Fc1ccc(CN2CCCNCC2)cc1 19943305 KZCHYFUMQQWGJK-UHFFFAOYSA-N 208.280 1.621 0 50 BDAA in-vitro CC[C@@]12C[C@@H]1CN(C(=O)c1csc(N)n1)C2 1772810344 KRMIFWFBKVTERH-HQJQHLMTSA-N 237.328 1.597 0 50 BDAA CC(C)(O)CC(=O)N(Cc1ccncc1)C1CC1 279610046 SZKZGZJKQMYFAZ-UHFFFAOYSA-N 248.326 1.734 0 50 BDAA C1CCN([C@H]2CCCN([C@@H]3CCOC3)CC2)C1 336180248 SVPIVVNHEDKYAQ-UONOGXRCSA-N 238.375 1.726 0 50 BDAA CN1CC[C@H]2CC[C@@H](C1)N2Cc1cccnc1 670461194 UMPKTYVXDGFHAW-KGLIPLIRSA-N 231.343 1.750 0 50 BDAA C[C@@H](N)C1CCN(c2ncnc3[nH]ccc23)CC1 576731814 JCZFRWHJSBJWEF-SECBINFHSA-N 245.330 1.522 0 50 BDAA Cc1ccc(C(=O)NC[C@@H]2CCCO2)o1 37384 LOEPXJNSYHXUIJ-VIFPVBQESA-N 209.245 1.497 0 50 BDAA Cc1cc(C)nc(NC(C)(C)C(=O)O)n1 180421 FJGGQSQOYIRBGE-UHFFFAOYSA-N 209.249 1.369 0 50 BDAA CN1C(=O)/C(=C\Nc2ccccc2)OC1=S 100264568 AJTZFHODXCJZSK-VQHVLOKHSA-N 234.280 1.713 0 50 BDAA CC1(O)CC(C(=O)OCc2ccccc2)C1 117493361 AFFVTFZFBYSFES-UHFFFAOYSA-N 220.268 1.891 0 50 BDAA CC(C)Cc1cc(CN[C@H](C)CO)no1 65456194 UNLXAXQFKZPSKW-SECBINFHSA-N 212.293 1.344 0 50 BDAA CCOC(=O)Nc1snc(C)c1C(=O)O 26475938 GIEXPQJVVHEJFF-UHFFFAOYSA-N 230.245 1.718 0 50 BDAA CCOC(=O)c1ccc(C(=O)OCC)o1 22059739 PHGMGTWRSNXLDV-UHFFFAOYSA-N 212.201 1.633 0 50 BDAA in-vitro C[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)O 39113 FBDCJLXTUCMFLF-QMMMGPOBSA-N 246.266 1.300 0 50 BDAA biogenic,in-vitro CNc1nc(-c2cncnc2)ncc1F 32541638 ZWHUKDQCWWXQQU-UHFFFAOYSA-N 205.196 1.114 0 50 BDAA Cc1noc([C@H]2CCO[C@@H]2c2cnn(C)c2)n1 329750433 IDJDDHLVNDJFAC-VHSXEESVSA-N 234.259 1.357 0 50 BDAA CC1(C)OC[C@H]([C@H]2C[C@H]3OC(C)(C)O[C@H]3O2)O1 32106921 AKKRBVFGAWFTRW-ZYUZMQFOSA-N 244.287 1.404 0 50 BDAA O=C(O)[C@H]1CS[C@H](c2cc(F)ccc2F)N1 36576379 MYTWAZGPELUBSV-RKDXNWHRSA-N 245.250 1.753 0 50 BDAA CC(C)(C)OC(=O)NC1(CCO)CC1 39091301 ZYKQKYDJZPJMEF-UHFFFAOYSA-N 201.266 1.426 0 50 BDAA CCN(CCC(=O)O)C(=O)CC1CCOCC1 237017774 GSADFWQCBDYIJS-UHFFFAOYSA-N 243.303 1.126 0 50 BDAA CC1(CC(=O)N2CCCO[C@H](CF)C2)CC1 335346023 KDZQLVIXTGZMIV-SNVBAGLBSA-N 229.295 1.764 0 50 BDAA C[C@H]1C[C@@H](NC(=O)c2cc(F)c[nH]2)CS1 335502543 LGQGJPRHTQRGCL-POYBYMJQSA-N 228.292 1.778 0 50 BDAA CN(CC(F)F)S(=O)(=O)c1ccco1 336429494 CWQMNQCOEABVKI-UHFFFAOYSA-N 225.216 1.165 0 50 BDAA C[C@H](N)C1CN(C(=O)OC(C)(C)C)C1 83592109 JSURSCDQTBSUPP-ZETCQYMHSA-N 200.282 1.201 0 50 BDAA in-vitro CC[C@H](NC(=O)CCSC)c1ncnn1C 223153997 PJUHSBURXDDLKB-QMMMGPOBSA-N 242.348 1.136 0 50 BDAA CCOC(=O)c1cnn(-c2ccnc(NC)c2)c1 97463408 KFHRZXKSBWAWIR-UHFFFAOYSA-N 246.270 1.486 0 50 BDAA C[C@@H]1C[C@@]2(O)c3ccccc3N(C)[C@H]2N1 257355538 BCXMVWNDJBSFKC-GGZOMVNGSA-N 204.273 1.032 0 50 BDAA Cc1ccc2oc(C(=O)N[C@H](C)C(=O)O)cc2n1 262459666 VJBLHWAJKMAKGJ-SSDOTTSWSA-N 248.238 1.339 0 50 BDAA C[C@H]1CN(CC2=CC[C@H]3C[C@@H]2C3(C)C)CC(=O)N1 670472087 WCXWZJSVLWNJNQ-DRZSPHRISA-N 248.370 1.799 0 50 BDAA COc1cccc(Cl)c1[C@H]1OC(=O)NC1=O 27865638 CUMROJNWXHIHIV-MRVPVSSYSA-N 241.630 1.656 0 50 BDAA COC(=O)[C@H](N)Cc1cccc2[nH]ccc12 70735449 GISQHGVDNXKGLZ-SNVBAGLBSA-N 218.256 1.211 0 50 BDAA in-vitro C=CC(=O)N[C@H]1C[C@@H](CCC(=O)OC)C1 1875368082 OWRZFQJRXBAANJ-DTORHVGOSA-N 211.261 1.020 0 50 BDAA CCCN1CCC[C@@H](C(=O)N2CC=CCC2)C1 887268887 XIFYOPGLGKFAPE-CYBMUJFWSA-N 236.359 1.897 0 50 BDAA O=C1Cc2ccc(Br)nc2N1 44712808 VIZFVDGBSWMXSW-UHFFFAOYSA-N 213.034 1.339 0 50 BDAA in-vitro CC(C)(C)c1noc(C2(C(N)=O)CCC2)n1 1775989520 CKCQFEUWVHJGDB-UHFFFAOYSA-N 223.276 1.274 0 50 BDAA COCCCOc1cc(C)ccc1CN 51581234 KQYSJHFLFARYLW-UHFFFAOYSA-N 209.289 1.869 0 50 BDAA in-vitro COCc1noc(-c2cnc(C)nc2C)n1 271967952 TWLNZPWAHWCANT-UHFFFAOYSA-N 220.232 1.290 0 50 BDAA C[C@H]1C[C@@H]1C(=O)N(C)CCN(C)C1CC1 170598367 GWRPHVZPFJVKQR-ONGXEEELSA-N 210.321 1.195 0 50 BDAA CC(C)(C)OC(=O)N1CC2(CC(CO)C2)C1 95742966 DDYDRGNYVNDPNR-UHFFFAOYSA-N 227.304 1.626 0 50 BDAA in-vitro O=C(N[C@H]1CCOC1)c1c[nH]c2cc(F)ccc12 188386968 GYPFUNUKTJNNST-VIFPVBQESA-N 248.257 1.826 0 50 BDAA c1cnc([C@@H]2CCCN2Cc2cn[nH]c2)nc1 639873765 VCHSRSWWJKMQNZ-NSHDSACASA-N 229.287 1.537 0 50 BDAA O=C(C[C@@H]1C=CCC1)N[C@H]1CCC[C@H]1C(=O)O 223334368 VBUCADPQDUPJLK-MXWKQRLJSA-N 237.299 1.712 0 50 BDAA CNC(=O)[C@@H]1CCC[C@H]1N[C@H](C)c1ccccn1 225545784 ALWORZOEFFWKAC-NQBHXWOUSA-N 247.342 1.647 0 50 BDAA COCCNc1ccccc1NC(C)=O 191194833 WODSTKQUXWPRMC-UHFFFAOYSA-N 208.261 1.703 0 50 BDAA Cc1nsc(N[C@@H]2CCC[C@@]2(C)CO)n1 195531029 OXBOFYWMHPKHNR-SCZZXKLOSA-N 227.333 1.810 0 50 BDAA O=C(N[C@H]1CCc2ccccc2C1)[C@@H](O)C1CC1 665396370 FKDKCTOUVPDCET-KBPBESRZSA-N 245.322 1.431 0 50 BDAA COC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C 1095287 WVDGSSCWFMSRHN-QMMMGPOBSA-N 229.276 1.559 0 50 BDAA in-vitro Cn1cc(-n2cnc3cnc(Cl)nc32)cn1 616582562 AUAOQEUUUFAHIS-UHFFFAOYSA-N 234.650 1.202 0 50 BDAA CO[C@@H](C)CNC(=O)NCc1ccc(C)s1 225508942 WNDSFSUNTSPNRT-QMMMGPOBSA-N 242.344 1.891 0 50 BDAA CC(C)(C)[C@H]1CCNc2c(C(=O)O)cnn21 232519165 ZGOJTLVGCHWYFR-MRVPVSSYSA-N 223.276 1.984 0 50 BDAA Cc1c(CCC(=O)Nc2ccnn2C)cnn1C 123412488 JBDXDOGRKAPAJF-UHFFFAOYSA-N 247.302 1.033 0 50 BDAA O=C1Cc2cncc(Br)c2N1 250819812 XKVKKLSEUUNJLW-UHFFFAOYSA-N 213.034 1.339 0 50 BDAA in-vitro O=C(O)[C@@]1([C@@H]2CCCCO2)CCCO1 686648129 XPIPLZHHJRBITM-WPRPVWTQSA-N 200.234 1.189 0 50 BDAA COC(=O)[C@@H]1CCCCN1C(=O)OC(C)(C)C 34507455 PVMJFJDVCVNWQN-VIFPVBQESA-N 243.303 1.949 0 50 BDAA in-vitro COC(=O)c1cccc(C2(C(=O)O)CC2)c1 390404047 XTCGDMPNMPGPOT-UHFFFAOYSA-N 220.224 1.589 0 50 BDAA CCN(CC)C(=O)[C@]1(c2ccccc2)C[C@H]1CN 5649654 GJJFMKBJSRMPLA-ZFWWWQNUSA-N 246.354 1.771 0 50 BDAA biogenic,in-man C=Cn1cc[n+](CCCC[n+]2ccn(C=C)c2)c1 202553153 QGAWSIYIFXMWCF-UHFFFAOYSA-N 244.342 1.546 0 50 BDAA O=C(O)c1ccc(-n2cccc2)cc1O 409430 QRYBHHIRDQQZFK-UHFFFAOYSA-N 203.197 1.881 0 50 BDAA in-vitro O=C1C=CC(=O)N1c1ccc(Cl)cc1 96640 FPZQYYXSOJSITC-UHFFFAOYSA-N 207.616 1.769 0 50 BDAA biogenic,in-vitro Cc1cc(N)ncc1I 19735571 HYRZCIXFHXERJT-UHFFFAOYSA-N 234.040 1.577 0 50 BDAA in-vitro Cc1n[nH]c(C)c1C(=O)N1CCC[C@H]1C1(O)CC1 1772807218 RQSRBGCUFMVCSX-JTQLQIEISA-N 249.314 1.156 0 50 BDAA COCCNC(=O)Cc1ccc(C)cc1 2190793 JLEFKFFPHWTYFR-UHFFFAOYSA-N 207.273 1.300 0 50 BDAA COC(=O)[C@H]1CCC(=O)N(C)[C@@H]1c1ccccc1 398517 YCXCIUKOKIRFJZ-WCQYABFASA-N 247.294 1.769 0 50 BDAA CO[C@@H](C1CC1)C(F)(F)CN[C@@H](C)C(=O)O 2325775722 HKVYDSOJVPCZGH-XPUUQOCRSA-N 237.246 1.109 0 50 BDAA COC[C@@H](C)NC(=O)c1cccc(OC)c1 31650 MOPAKMJRFQHGCY-SECBINFHSA-N 223.272 1.460 0 50 BDAA COC(=O)N1C[C@@H](c2ccccc2)CC1=O 209259 XILWLZAQQFDBMU-JTQLQIEISA-N 219.240 1.769 0 50 BDAA O=C(NC1CC1)c1ccc(C(=O)NC2CC2)cc1 484427 CEMGQFHDSIDFHM-UHFFFAOYSA-N 244.294 1.471 0 50 BDAA COc1ccc(C)cc1N1C[C@H](C(=O)O)CC1=O 3445834 PLQYUMDHVHCXAC-SECBINFHSA-N 249.266 1.441 0 50 BDAA CCNCc1cc(OC)c(OC)cc1OC 4593488 QPQNXVQNQPBGNJ-UHFFFAOYSA-N 225.288 1.822 0 50 BDAA C[C@H](c1ccccc1)[C@@H](CC(=O)O)C(=O)O 4728585 FDXVETHETURZLC-PSASIEDQSA-N 222.240 1.966 0 50 BDAA O=C(NC(=S)Nc1cccnc1)c1ccco1 4993978 YIZYIAPUGHBHEW-UHFFFAOYSA-N 247.279 1.801 0 50 BDAA CCN(CC)C(=O)c1n[nH]c(=O)c2ccccc12 8628441 NGCUFROJYDOAAR-UHFFFAOYSA-N 245.282 1.405 0 50 BDAA CCC(CC)[C@H](O)CNC(=O)[C@H]1C[C@H]1C 247597484 SQDIFCNYAHWSDQ-DVVUODLYSA-N 213.321 1.556 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@@]2(C1)OCC[C@H]2N 110915335 BYWZUQBXSAUYII-SKDRFNHKSA-N 242.319 1.114 0 50 BDAA CC(=O)C(C(C)=O)c1ccccc1C(=O)O 20286881 CKPUMDIQROCRDB-UHFFFAOYSA-N 220.224 1.646 0 50 BDAA C[C@]1(O)CCCN(C(=O)CCc2ccccc2)C1 152983754 RVDKQHAZMYWXGC-HNNXBMFYSA-N 247.338 1.993 0 50 BDAA COC(=O)NC(=O)n1nc(C)c(Cl)c1C 2744838 OKWNLZABLYFHKU-UHFFFAOYSA-N 231.639 1.477 0 50 BDAA COc1ccc(CCC(=O)N(C)C)cc1 6701941 VHPPUVKBWPVSLT-UHFFFAOYSA-N 207.273 1.716 0 50 BDAA CC(C)(C)OC(=O)N[C@@]1(C)CC[C@H](O)C1 215787636 TZTWGKRXKFXYGQ-KWQFWETISA-N 215.293 1.815 0 50 BDAA Cc1cc(F)cc(C(=O)N[C@H]2CCCNC2)c1 127192947 HGUZLNVGAMQIPI-LBPRGKRZSA-N 236.290 1.616 0 50 BDAA CCn1ncc(Br)c1C(=O)OC 42383884 HLFKRBUAKZJSQP-UHFFFAOYSA-N 233.065 1.452 0 50 BDAA in-vitro CCOC(=O)C1(C(=O)OCC)CC(CC)C1 86517160 NHDOSBGQQMXBQB-UHFFFAOYSA-N 228.288 1.919 0 50 BDAA Cc1nccn1[C@H](C)C(=O)NCCC(F)(F)F 426379592 CBWHPOMELXSZHV-SSDOTTSWSA-N 249.236 1.821 0 50 BDAA Cc1cccc(/C=C/C(=O)N2CCN[C@@H](C)C2)c1 237635177 ABAZOAFEUWBPBT-YBJDMEARSA-N 244.338 1.829 0 50 BDAA CC[C@H](OC)C(=O)N(C)Cc1cscn1 299350174 NCUOGFLUJDKKKI-VIFPVBQESA-N 228.317 1.527 0 50 BDAA O=C(O)C[C@@H]1[C@H]2CCC[C@@H](C2)C(=O)[C@H]1C(=O)O 299872829 PBLRWYATHUBQQJ-OORONAJNSA-N 240.255 1.167 0 50 BDAA CN(C)C(=O)Sc1ccc(C=O)c(O)c1 1875389908 LZRGHWBCXWEYJQ-UHFFFAOYSA-N 225.269 1.978 0 50 BDAA CCc1nc([C@@H](C)NC[C@@H](O)CF)cs1 1875275249 JXVDZMMCLREDFP-SFYZADRCSA-N 232.324 1.687 0 50 BDAA Cc1ccnc(N)c1CN1CC[C@H]([C@@H](C)O)C1 894430848 KJCYCMDZQJWKKI-MNOVXSKESA-N 235.331 1.175 0 50 BDAA Ic1n[nH]c2cnccc12 44699972 BFJMHTOBRRZELQ-UHFFFAOYSA-N 245.023 1.563 0 50 BDAA in-vitro O=C(Nc1cc[nH]n1)c1ccnc2ccncc12 170600231 FHDVJSNRPPYLTM-UHFFFAOYSA-N 239.238 1.605 0 50 BDAA CCn1ccnc1[C@@H]1OCCC[C@H]1C(=O)O 399707743 ZYCAMZDTVLPQME-RKDXNWHRSA-N 224.260 1.455 0 50 BDAA C[C@H]1[C@H](C)CN1C(=O)N=c1ccc(C2CC2)n[nH]1 585119431 HPZJTGKGTMNNCU-BDAKNGLRSA-N 246.314 1.648 0 50 BDAA COC(=O)[C@H]1CN(Cc2ccccc2)CC[C@@H]1N 91691630 FDAHYLITFOVURS-STQMWFEESA-N 248.326 1.009 0 50 BDAA in-vitro O=C(O)C[C@@H]1C(=O)Nc2cc(F)ccc21 96085731 KKGBSHPZFPPKHD-ZETCQYMHSA-N 209.176 1.336 0 50 BDAA in-vitro O=C1C[C@H](NC2CCCC2)[C@H]2CCCCN12 300803162 DFFBHHVKAHJYGC-NWDGAFQWSA-N 222.332 1.672 0 50 BDAA CSC[C@H](C)Nc1ncnc(N)c1Cl 225479412 PRVHCUQUTPXROY-YFKPBYRVSA-N 232.740 1.876 0 50 BDAA CCN(CC(=O)OC)c1ccc(F)c(F)c1 225413893 ISFBKNOLNBIBCN-UHFFFAOYSA-N 229.226 1.964 0 50 BDAA Cc1ocnc1C(=O)NCCCc1cc[nH]n1 225555986 FCOHYRWYYPZBAV-UHFFFAOYSA-N 234.259 1.069 0 50 BDAA Cc1ccn2c(NC(=O)c3ccc[nH]3)nnc2n1 1529099979 KKDNBFWYDVMUEW-UHFFFAOYSA-N 242.242 1.013 0 50 BDAA CCc1ccc(N2C[C@@H](C(=O)O)CC2=O)cc1 61922 DFTUTKZCUVWXKB-JTQLQIEISA-N 233.267 1.687 0 50 BDAA in-vitro Cn1c(SCC(=O)O)nc2ccccc21 300335 MCMIGLPXWPOCTD-UHFFFAOYSA-N 222.269 1.750 0 50 BDAA in-vitro O=C(O)c1ccc(N2CCCCC2)nn1 11850590 CUUNLKPJZNOYJC-UHFFFAOYSA-N 207.233 1.165 0 50 BDAA in-vitro O=C(O)C1CCN([C@@H]2CCSC2)CC1 12954739 VTGUCXMBTHVZAF-SECBINFHSA-N 215.318 1.289 0 50 BDAA in-vitro COC(=O)C[C@@H]1Cc2ccccc2NC1=O 144136004 TVPQVNZTFJUWLE-VIFPVBQESA-N 219.240 1.361 0 50 BDAA in-vitro O=C(O)[C@@H]1CCCCN1C(=O)C1CCCC1 20285424 BHNIPDIWMSLFOZ-JTQLQIEISA-N 225.288 1.642 0 50 BDAA in-vitro CCOC(=O)c1cnc2ccnn2c1Cl 26485203 JHEDDGFTBNFOOK-UHFFFAOYSA-N 225.635 1.559 0 50 BDAA in-vitro CCOC(=O)c1cnc(Br)o1 30678106 VZYKDUOPMKESLS-UHFFFAOYSA-N 220.022 1.614 0 50 BDAA in-vitro CC[C@@]12C[C@@H]1CN(c1ncccc1C(N)=O)C2 1772810666 NSHZIVLRCIECKQ-RNCFNFMXSA-N 231.299 1.417 0 50 BDAA Cc1c(Cl)cccc1-[n+]1cc(=O)o[nH]1 11549119 PASPMCPGAJOCLW-UHFFFAOYSA-O 211.628 1.206 0 50 BDAA Cc1cc(C(=O)Nc2ccccc2C(N)=O)no1 13327030 BKZBXSSQKDTSGF-UHFFFAOYSA-N 245.238 1.334 0 50 BDAA COCCNC(=S)Nc1ncccc1C 15948071 RUHQQIAPTGKKTR-UHFFFAOYSA-N 225.317 1.323 0 50 BDAA CNS(=O)(=O)Cc1cccc(Cl)c1 16577345 YVJZZADLQPJKIY-UHFFFAOYSA-N 219.693 1.389 0 50 BDAA CCCN1CCC(NC(=O)C2CC2)CC1 16602881 OQAQHZPWAMHDPL-UHFFFAOYSA-N 210.321 1.387 0 50 BDAA Cc1n[nH]c(Nc2cccc(Cl)c2)nc1=O 16776950 PEOAWMHKZMKUPW-UHFFFAOYSA-N 236.662 1.870 0 50 BDAA CC(=O)Nc1ccc(CN2CCN(C)CC2)cc1 19537197 CXTJKIKSCWIABI-UHFFFAOYSA-N 247.342 1.392 0 50 BDAA C[C@@H]1CCCN(Cc2csc(N)n2)C1 3888608 FIQGFRSJRWEWCC-MRVPVSSYSA-N 211.334 1.957 0 50 BDAA in-vitro O=C(O)CCCC[C@@H]1SC[C@@H]2N=C(O)N[C@@H]12 35024352 YBJHBAHKTGYVGT-ACLDMZEESA-N 244.316 1.001 0 50 BDAA biogenic,in-man O=C1CC[C@@H](Cn2ccnc2C2CCCC2)N1 1875242201 MQRGNCYWKIJXKQ-NSHDSACASA-N 233.315 1.819 0 50 BDAA O=C1[C@H]2CC=CC[C@H]2C(=O)N1Cc1ccco1 12341627 MPUVVJMQSRYYHW-PHIMTYICSA-N 231.251 1.731 0 50 BDAA Cc1noc(CN(C)[C@@H](C)c2cccnc2)n1 162471933 RUPSXHQLRDYAMK-VIFPVBQESA-N 232.287 1.966 0 50 BDAA CC(C)(C(=O)N1CCC[C@H](O)C1)C(F)F 334785670 HSXFFCJDACWRDO-ZETCQYMHSA-N 221.247 1.261 0 50 BDAA Cc1cnc(CN2CCC(CF)CC2)nc1 336260118 WJDWATAVRBMSQQ-UHFFFAOYSA-N 223.295 1.967 0 50 BDAA CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 56981 CZCIKBSVHDNIDH-NSHDSACASA-N 218.256 1.383 0 50 BDAA biogenic,in-vitro CCN1CCC(N2CCSCC2)CC1 757629 JPBNMRGGQDXBIK-UHFFFAOYSA-N 214.378 1.520 0 50 BDAA COC(=O)C[C@@H](O)[C@H]1CCOC(C)(C)C1 759367 DGNIFLSWIJRBGG-DTWKUNHWSA-N 216.277 1.116 0 50 BDAA COc1ccccc1NC(=O)C(=O)N1CCCC1 2921506 QYQVBGWDHQUXNU-UHFFFAOYSA-N 248.282 1.256 0 50 BDAA CCO/N=C/C1=C(C(=O)OC)C(C)(C)CC1=O 2973875 CHSTVJXKCCHTMM-NTUHNPAUSA-N 239.271 1.477 0 50 BDAA O=C(O)CCNC(=O)c1ccccc1Cl 3160987 YXMWSRFNCJGXLD-UHFFFAOYSA-N 227.647 1.545 0 50 BDAA Cc1ccc(O)c(CNC[C@@H]2CCCOC2)n1 112716730 AQTOJZLWMSLZDP-NSHDSACASA-N 236.315 1.612 0 50 BDAA Cc1ccc(Cn2cc(C(=O)O)nn2)cc1 9250491 FGWWLHMRGSFBNQ-UHFFFAOYSA-N 217.228 1.333 0 50 BDAA CCOC(=O)c1cc2cnc(Cl)nc2[nH]1 63772252 VQDDHWOJEVDADL-UHFFFAOYSA-N 225.635 1.788 0 50 BDAA C[C@@H]1Cc2cccc3c(=O)c(C(N)=O)cn1c23 35257810 ANCKPVZKBYNUKB-SSDOTTSWSA-N 228.251 1.218 0 50 BDAA Cc1ccccc1CNc1nnnn1C 360580 CHQPGTNAKZDALZ-UHFFFAOYSA-N 203.249 1.131 0 50 BDAA C[C@@]1(O)NC(=O)O[C@]1(C)Cc1ccccc1 1421322 FOQILFMOPQGDSY-NEPJUHHUSA-N 221.256 1.436 0 50 BDAA N[C@H](C(=O)O)c1ccc(OC(F)(F)F)cc1 2382117 KBWQXEWTAXZMRX-ZETCQYMHSA-N 235.161 1.670 0 50 BDAA biogenic,in-vitro CC1(S(=O)(=O)NCCc2cccnc2)CC1 253420486 XMFKPILEXODUMT-UHFFFAOYSA-N 240.328 1.096 0 50 BDAA Cc1[nH]ccc1C(=O)N1CCC[C@H]([C@H](C)N)C1 237424893 AYAAEUKLMZOEJE-ONGXEEELSA-N 235.331 1.523 0 50 BDAA O=C(C[C@@H]1C=CCC1)N1CCO[C@H](CF)C1 335213261 HHXOUFYDIQDSTC-GHMZBOCLSA-N 227.279 1.540 0 50 BDAA C[C@@H]1CN(C)CCN1Cc1ccncc1F 336215666 PEXOKDVWTWVAAG-SNVBAGLBSA-N 223.295 1.357 0 50 BDAA CNC1(C(=O)NCC[C@@H]2CCCCO2)CCC1 383779857 OYDKLDXRGBKCLK-NSHDSACASA-N 240.347 1.204 0 50 BDAA O=C(NCC(F)(F)F)c1cnc(C2CC2)nc1 294551518 TYJRSBYFKUVFPS-UHFFFAOYSA-N 245.204 1.646 0 50 BDAA Cc1nccc(C[C@@H]2CCC[C@H]3CNC[C@@H]23)n1 245204452 BIVAKOCSMKQQMP-OBJOEFQTSA-N 231.343 1.963 0 50 BDAA Cc1ncoc1CNC(=O)NC[C@@H](C)C1CC1 864095279 BNRGDOKKPBRMAJ-MRVPVSSYSA-N 237.303 1.828 0 50 BDAA COc1ccc2nn[nH]c2c1Br 575447870 VUTHMNBKCSSDDA-UHFFFAOYSA-N 228.049 1.729 0 50 BDAA CCc1nccn1CCC(=O)NCc1ccoc1 823557529 SSNXOOOFAOQODL-UHFFFAOYSA-N 247.298 1.745 0 50 BDAA Cc1ccc(O)c(C[C@H]2C(=O)C3CCN2CC3)c1 71774394 UVXQURNPZGIFGI-ZDUSSCGKSA-N 245.322 1.906 0 50 BDAA N[C@@H](c1ccns1)[C@@]1(O)CCSC1 958528521 PTAIQMOHHBTHIG-JGVFFNPUSA-N 216.331 1.011 0 50 BDAA C=CC(=O)N1CCC2(CC1)CC2(F)F 405042478 XANUIQZUKLWNHW-UHFFFAOYSA-N 201.216 1.820 0 50 BDAA Cc1cccc(NC(=O)N2CCC23COC3)n1 585119507 JIDAGGNTOLVZGP-UHFFFAOYSA-N 233.271 1.397 0 50 BDAA COC(=O)c1occc1NC(=O)[C@H]1CCCO1 585124494 FTZPDTDIAYQMOX-MRVPVSSYSA-N 239.227 1.184 0 50 BDAA CN(CCc1ccccc1)C[C@H]1C[C@@H](O)C1 408521787 HNZOBIIOAJLDMA-OKILXGFUSA-N 219.328 1.932 0 50 BDAA CC(=O)N(C1CC1)[C@H](C(=O)O)c1ccc(O)cc1 111061128 NLNJUNURWQEFAQ-LBPRGKRZSA-N 249.266 1.529 0 50 BDAA CCCCc1noc(Cn2cccc(C)c2=O)n1 225403199 CPSLJJBJZORXCU-UHFFFAOYSA-N 247.298 1.931 0 50 BDAA Cc1cc(NC(=O)NCc2ccco2)on1 194700354 PRZATIXRLLIQKB-UHFFFAOYSA-N 221.216 1.898 0 50 BDAA CC[C@@H]1CCC[C@H](C)N1C(=O)c1cnc(N)cn1 659382873 CHKNJGHEBCRYRA-VHSXEESVSA-N 248.330 1.852 0 50 BDAA CCOC(=O)CC(=O)COc1ccccc1 2559650 SEZPICVFXSJZBS-UHFFFAOYSA-N 222.240 1.588 0 50 BDAA in-vitro Nc1cc2c(cc1N)Oc1cc(N)c(N)cc1O2 202757126 SCNPGKBZQYWAPN-UHFFFAOYSA-N 244.254 1.913 0 50 BDAA O=C(O)c1c(F)c(F)c(F)c(C(=O)O)c1F 56732 PGRIMKUYGUHAKH-UHFFFAOYSA-N 238.092 1.639 0 50 BDAA in-vitro CN(C)CCCOc1cccc(C=O)c1 9261517 CMVPGTWBRBJOQR-UHFFFAOYSA-N 207.273 1.830 0 50 BDAA in-vitro Cc1onc(C(=O)O)c1CN1CCCC1 9355839 ITGPIAXTRPSCJG-UHFFFAOYSA-N 210.233 1.277 0 50 BDAA in-vitro C[C@@H](O)c1cccc(NC(=O)/C=C\C(=O)O)c1 33343643 FXPAPIOUHHIKAX-RPSMYOMKSA-N 235.239 1.319 0 50 BDAA CN[C@H](C)C(=O)c1ccc2c(c1)OCO2 16697009 VKEQBMCRQDSRET-SSDOTTSWSA-N 207.229 1.206 0 50 BDAA in-vitro COc1ccc(Cl)cc1CN1CCNCC1 19737251 DWELHCAXFIUDQR-UHFFFAOYSA-N 240.734 1.754 0 50 BDAA O[C@H](Cc1ccncn1)c1ccccc1 1494971 JRVGCMBZIWTFKD-GFCCVEGCSA-N 200.241 1.753 0 50 BDAA in-vitro CCOC(=O)OCCOC(=O)OCC 2565631 MYNUAGYBVSQRFN-UHFFFAOYSA-N 206.194 1.333 0 50 BDAA in-vitro C[C@]1(C(=O)O)Cc2ccccc2C(=O)O1 3888067 XHMJBIRHDOBCBN-LLVKDONJSA-N 206.197 1.243 0 50 BDAA in-vitro C[C@@H]1CNCC[C@@H]1NC(=O)OC(C)(C)C 22130168 LHSNRJGZDUFKQT-BDAKNGLRSA-N 214.309 1.509 0 50 BDAA in-vitro CCOC(=O)N1CCN([C@@H]2CC[C@H](C)C2)CC1 216007 OWVOYDCGWMWYSR-NWDGAFQWSA-N 240.347 1.949 0 50 BDAA Cc1nnccc1C(=O)NCC(F)(F)F 269992605 UJOAWTZYMQCHIH-UHFFFAOYSA-N 219.166 1.077 0 50 BDAA O=C(c1cc2ccc(F)cc2[nH]1)N1CC[C@@H](O)C1 2325739647 IBINFYVJJICKIU-SNVBAGLBSA-N 248.257 1.514 0 50 BDAA COc1cccc2c(=O)n(C[C@H](C)F)cnc12 2325791967 MMYZORQULIBZQG-QMMMGPOBSA-N 236.246 1.763 0 50 BDAA Cc1ccccc1CSc1nncn1N 145819 UVAUEHMNFBWZNL-UHFFFAOYSA-N 220.301 1.593 0 50 BDAA in-vitro O=C1CS[C@@H](c2ccc3c(c2)OCO3)N1 196365 DKSRUPUYYGWFOH-JTQLQIEISA-N 223.253 1.277 0 50 BDAA O=C(O)CCCC(=O)Nc1cccnc1 253733 HATOWUPYUNOOAM-UHFFFAOYSA-N 208.217 1.275 0 50 BDAA CC(C)(O)[C@H]1CC[C@@]2(C)C[C@@H]1CC(=O)O2 314227 UCNVHUDEDNIHNJ-AUTRQRHGSA-N 212.289 1.879 0 50 BDAA CS(=O)(=O)c1csc(C(=O)O)c1Cl 1037594 JHEWQNWRWAMWIV-UHFFFAOYSA-N 240.689 1.503 0 50 BDAA CC(=O)OC1=C(C)C(C)(C)[C@@H](C(N)=O)CC1 4831224 BSDXNABNIGCWFH-SECBINFHSA-N 225.288 1.745 0 50 BDAA O=C(NCc1cccs1)[C@@H]1CCCO1 6334856 KJAPEYSOKXOKRE-VIFPVBQESA-N 211.286 1.543 0 50 BDAA O=S1(=O)CC[C@@H](Oc2ccccc2)C1 6645792 LALZVUZOCGQJGE-SNVBAGLBSA-N 212.270 1.253 0 50 BDAA CCn1nnnc1NCc1ccsc1 7602230 KVLVXQFUTRQQMR-UHFFFAOYSA-N 209.278 1.367 0 50 BDAA CN1CCN(C[C@H]2C[C@H]3C=C[C@H]2C3)CC1 100413444 YKTHGYYNOLBWBL-RWMBFGLXSA-N 206.333 1.446 0 50 BDAA Cc1ccc(N[C@H]2CC(=O)N(N(C)C)C2=O)cc1 100328222 OBFUDJVHNNVTIK-NSHDSACASA-N 247.298 1.011 0 50 BDAA CN(C)C(=O)c1cc(Br)ccc1N 67796628 KKABTZZYSDNSKZ-UHFFFAOYSA-N 243.104 1.733 0 50 BDAA O=C(O)c1ccnc2c(C(=O)O)cccc12 113045362 GGYXVKIQINJBMT-UHFFFAOYSA-N 217.180 1.631 0 50 BDAA OC[C@@H]1[C@H]2CN(Cc3ccccc3)C[C@H]21 100024349 NMJRXNUMGKZPHG-ITGUQSILSA-N 203.285 1.357 0 50 BDAA CCOC(=O)c1cc(N)n(-c2ccccc2)n1 21300481 SRDSLLHGDLOTGF-UHFFFAOYSA-N 231.255 1.631 0 50 BDAA in-vitro Cc1cc(Br)cnc1C(=O)O 23583819 GSOCTKHBFREQCV-UHFFFAOYSA-N 216.034 1.851 0 50 BDAA O=C(O)[C@@H]1NCCc2c1[nH]c1ccccc21 38350 XGCIVVYTCDKDLC-LLVKDONJSA-N 216.240 1.439 0 50 BDAA biogenic,in-vitro Cc1nonc1Cn1cnc(-c2ccccn2)n1 253416706 HRFKAXUSXNOUEK-UHFFFAOYSA-N 242.242 1.080 0 50 BDAA CC(C)(C)OC(=O)N[C@H]1CC=CC[C@@H]1C(=O)O 2583305 FEPYBSDCOQXJAI-IUCAKERBSA-N 241.287 1.931 0 50 BDAA biogenic Cc1c(C(=O)Nn2cnnc2)oc2ccccc12 3017636 UFZGCEHJTOJENX-UHFFFAOYSA-N 242.238 1.717 0 50 BDAA CCCCS(=O)(=O)c1ccccc1C(N)=O 33359479 LKOWLXLHBFLWJB-UHFFFAOYSA-N 241.312 1.359 0 50 BDAA Cc1nccn1CCCN(C)C[C@@H]1CCCO1 125099662 SFXATXJDUVZZAW-ZDUSSCGKSA-N 237.347 1.692 0 50 BDAA COc1cccc(N2C[C@@H]3CNC[C@@H]3C2)c1 39348974 MVONHRDMOWJDGW-PHIMTYICSA-N 218.300 1.351 0 50 BDAA CCCNC(=O)Cc1cccc(OC)c1 34481382 CHWNXXGSDINFKD-UHFFFAOYSA-N 207.273 1.764 0 50 BDAA N[C@@H]1CCCN(C2Cc3ccccc3C2)C1 41027967 FTMDHWHJMQDICM-CYBMUJFWSA-N 216.328 1.577 0 50 BDAA CC(=O)c1ccccc1S(=O)(=O)N(C)C 44126007 LQPAGUPRLDENBQ-UHFFFAOYSA-N 227.285 1.140 0 50 BDAA CCOC(=O)c1cnc(NC2CC2)nc1C 85389236 XDYVDFMMDXDOPJ-UHFFFAOYSA-N 221.260 1.536 0 50 BDAA CO[C@@H]1CCN(S(=O)(=O)CC2CCCC2)C1 336592595 QUHJOUOGLWNHGX-LLVKDONJSA-N 247.360 1.227 0 50 BDAA CCn1nc(-c2ccccc2CO)nc1N(C)C 426677391 FMYJICPZPJKYFP-UHFFFAOYSA-N 246.314 1.523 0 50 BDAA O=C(N[C@@H]1CCC[C@@H]1F)c1cscn1 334308540 IANNYYTXBWLJSY-NKWVEPMBSA-N 214.265 1.764 0 50 BDAA CCOC(=O)[C@@H]1[C@H]2COC(C)(C)OC[C@H]21 248319523 QLLNCDORGAXPAQ-BRPSZJMVSA-N 214.261 1.195 0 50 BDAA CCOC(=O)Cc1ccc(OCCO)cc1 606421942 AOCDRWSPEJYHHJ-UHFFFAOYSA-N 224.256 1.163 0 50 BDAA CCc1nc(CN(C)Cc2cnn(CC)c2)n[nH]1 252494897 OHOVSQONXHOSES-UHFFFAOYSA-N 248.334 1.216 0 50 BDAA CCCn1cnnc1[C@@H](C)NC1CCOCC1 584888879 AKRKEFYKNAPURW-SNVBAGLBSA-N 238.335 1.518 0 50 BDAA COC(=O)c1cc(F)cc2c1CCNC2 1772718093 SKUOVMYIXOHOAR-UHFFFAOYSA-N 209.220 1.258 0 50 BDAA CC(C)(C)OC(=O)N[C@@H]1C[C@@H]1[C@@H]1C[C@H]1C(=O)O 1775956139 VDTBHTNKILIDCU-JQCXWYLXSA-N 241.287 1.620 0 50 BDAA C=CC(=O)NC[C@]1(C)CCO[C@@H]1C1CC1 1336677380 XVJNCEANFVHVEO-NEPJUHHUSA-N 209.289 1.494 0 50 BDAA COC(=O)[C@@H]1C[C@H]1NC(=O)OC(C)(C)C 91252265 JYDFYTQQOAHATE-RNFRBKRXSA-N 215.249 1.073 0 50 BDAA in-vitro CC(C)(C)OC(=O)N[C@@H]1CCNCC1(F)F 95630142 BUKXGGNFFUMWRC-SSDOTTSWSA-N 236.262 1.508 0 50 BDAA in-vitro Cc1cc(N2CC[C@H](C)[C@H]2C)n2ncnc2n1 301481492 DWZSEEURDLFULH-WCBMZHEXSA-N 231.303 1.667 0 50 BDAA CC1(NC(=O)CCc2ccncc2)CCNCC1 189328544 KROQCSKPBOPGCE-UHFFFAOYSA-N 247.342 1.273 0 50 BDAA C=CC(=O)NCc1csc(N(C)C)n1 585091383 HYKZCJXJXVBFCN-UHFFFAOYSA-N 211.290 1.011 0 50 BDAA C[C@@H]1CCCN(CCCCNC(=O)C(F)F)C1 225622435 PPEFBDSNTQYAKD-SNVBAGLBSA-N 248.317 1.880 0 50 BDAA C=Cc1ccc(N2CCN(C)[C@@H](CCO)C2)nc1 1506415060 UHFUPWZTUDVNFI-ZDUSSCGKSA-N 247.342 1.227 0 50 BDAA C[C@H](c1ncnn1C)n1ccnc1-c1ccco1 1875240838 HMHVXMJEKMYGMK-SECBINFHSA-N 243.270 1.881 0 50 BDAA c1c[nH]c(-c2nccn2[C@@H]2CCSC2)n1 1875248435 PWVKMZKAGGURRW-MRVPVSSYSA-N 220.301 1.951 0 50 BDAA COc1cc(Br)cc(C=O)c1O 56914 MMFKBTPDEVLIOR-UHFFFAOYSA-N 231.045 1.976 0 50 BDAA biogenic,in-vitro CCOC(=O)c1cnn(-c2ccc(F)cc2)c1N 57700 RPPPCKSHIYWAPW-UHFFFAOYSA-N 249.245 1.770 0 50 BDAA in-vitro CCOC(=O)c1sc(N)nc1C(F)(F)F 8580088 XJRPTMORGOIMMI-UHFFFAOYSA-N 240.206 1.921 0 50 BDAA in-vitro O=C(O)c1c(O)cc2ccccc2c1O 18193580 USZZLTVYRPLBMB-UHFFFAOYSA-N 204.181 1.949 0 50 BDAA in-vitro C[C@H]1Cc2ccccc2N1C(=O)C(=O)O 19093106 JGESGOYJOOYVIT-ZETCQYMHSA-N 205.213 1.049 0 50 BDAA in-vitro O=C(O)C1(C(=O)Nc2ccc(F)cc2)CC1 21304711 PFMAFXYUHZDKPY-UHFFFAOYSA-N 223.203 1.629 0 50 BDAA in-vitro COc1cc(/C=C/CO)cc(OC)c1O 12418399 LZFOPEXOUVTGJS-ONEGZZNKSA-N 210.229 1.415 0 50 BDAA endogenous,in-man Cc1ccc([C@@H](C)NC(=O)c2ncc[nH]2)cn1 1857687252 NBKUFYZDZQSNGF-SECBINFHSA-N 230.271 1.604 0 50 BDAA O[C@@H]1CCC[C@@H](NCc2nc3ccccc3[nH]2)C1 1857719889 XYYSEJBNGHWXAT-GHMZBOCLSA-N 245.326 1.956 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@@H](CN)C1 4203032 OGCCBDIYOAFOGK-QMMMGPOBSA-N 200.282 1.202 0 50 BDAA in-vitro C=CC(=O)N[C@H]1CCO[C@H](c2cccnc2)C1 820437574 YTXLJZQDZTXTMS-RYUDHWBXSA-N 232.283 1.604 0 50 BDAA COCCNC(=O)CCCOc1ccccc1 2739532 KJMGPQNFOJUIPP-UHFFFAOYSA-N 237.299 1.608 0 50 BDAA CS[C@@H](C)CNC(=O)C[C@@H]1CCCNC1 122306395 QHMPHZREEMVTQI-UWVGGRQHSA-N 230.377 1.244 0 50 BDAA Cn1nnnc1SCCC(C)(C)C 126101958 SANQXXKBUDTIIF-UHFFFAOYSA-N 200.311 1.738 0 50 BDAA CC(=O)C[C@H](C)NC(=O)c1cncc(C)c1 270971965 PXQNEDYOKHBXGE-VIFPVBQESA-N 220.272 1.487 0 50 BDAA C[C@H](CCO)NCc1cccn2ccnc12 1614829729 UFRDFIFEOWGBMR-SNVBAGLBSA-N 219.288 1.195 0 50 BDAA O=C(NC[C@@H]1CCCO1)c1n[nH]cc1C1CCC1 2325784459 HUPNYOYJGGPNDZ-JTQLQIEISA-N 249.314 1.586 0 50 BDAA O=C(N[C@H]1C[C@@H](C(=O)O)[C@@H]2C[C@H]12)C1CC=CC1 923202261 NSOPNLTURAOGCC-YTWAJWBKSA-N 235.283 1.178 0 50 BDAA Nc1c(C(=O)O)cnn1-c1cccc(Cl)c1 133925 LNIMZORHQHNQPJ-UHFFFAOYSA-N 237.646 1.806 0 50 BDAA CCOc1ccc(Cc2c[nH]c(=O)[nH]c2=O)cc1 267600 XCKGZFYACDNIJS-UHFFFAOYSA-N 246.266 1.053 0 50 BDAA C[C@@H]1NC(=S)N(C2CCCCC2)C1=O 307630 JCILMALLRINMLU-ZETCQYMHSA-N 212.318 1.424 0 50 BDAA O=C(NN1CCOCC1)c1ccc(Cl)cc1 435764 ZDDDYKVPVXQJIF-UHFFFAOYSA-N 240.690 1.317 0 50 BDAA Cc1ccc(Cl)cc1NC(=N)NC(=N)N 477754 SJPLIZPAHCNLFD-UHFFFAOYSA-N 225.683 1.478 0 50 BDAA CCCCNC(=O)C(=O)NCc1ccccc1C 2812295 ZZQBTTWDAJSSIM-UHFFFAOYSA-N 248.326 1.528 0 50 BDAA CCN1CCN(C(=O)c2ccc(C)o2)CC1 4904578 GSHLYJNFPPXDGC-UHFFFAOYSA-N 222.288 1.366 0 50 BDAA CCOc1ccc([C@H](CC(=O)O)C(=O)O)cc1 4964274 QAQVLIIHZKSAHT-JTQLQIEISA-N 238.239 1.728 0 50 BDAA C=CC(=O)N1CCO[C@@]2(CCc3ccccc32)C1 328594624 ZVPVOIYKFOZNRU-HNNXBMFYSA-N 243.306 1.873 0 50 BDAA CCn1nccc1[C@@H]1OCC[C@H]1CNCC1CC1 328627816 GOKWZOHLFPOFIM-GXTWGEPZSA-N 249.358 1.980 0 50 BDAA CC(C)(C)OC(=O)N1CCC[C@@H]1CO 57019 BFFLLBPMZCIGRM-MRVPVSSYSA-N 201.266 1.378 0 50 BDAA biogenic Cc1ccccc1NN1C(=O)C=CC1=O 374136 ASZPDOPKCZGSMP-UHFFFAOYSA-N 202.213 1.247 0 50 BDAA biogenic c1cn(Cc2nc(-c3ccsc3)no2)nn1 185355900 DAGVLCLKVVPHES-UHFFFAOYSA-N 233.256 1.438 0 50 BDAA O=C(NCc1ccoc1)N[C@H]1CC[C@H](F)C1 334258135 RHAYIAHSRNQPCZ-UWVGGRQHSA-N 226.251 1.969 0 50 BDAA C[C@H]1CC[C@H](NC(=O)c2ccncc2O)C1 129292408 TXXRKSJGRIXVBM-IUCAKERBSA-N 220.272 1.706 0 50 BDAA Cc1cnc(N2CCO[C@@H](CF)C2)s1 334659901 SSRMXOPIOAKXPK-QMMMGPOBSA-N 216.281 1.626 0 50 BDAA CCCN1C[C@@H](Nc2ccc(C)nn2)CC1=O 32597863 OMYANPYOEHRKLG-JTQLQIEISA-N 234.303 1.208 0 50 BDAA Cc1cc(C(=O)N2CCNCC2)c(F)cc1F 132400427 LKVMQCCGGYEWPI-UHFFFAOYSA-N 240.253 1.319 0 50 BDAA CN(C)C(=O)c1cccnc1Br 134339996 XLLFOYLOXZNGKU-UHFFFAOYSA-N 229.077 1.546 0 50 BDAA COC(=O)[C@@H]1CC=C[C@H](C)[C@]1(C)C(=O)O 45027985 MHHVBCDDBZTFFN-LAEOZQHASA-N 212.245 1.463 0 50 BDAA COC(=O)N[C@]12C=C[C@@H](O)C=C1CCC2 45069422 PSKYZYSTCDEBIV-MWLCHTKSSA-N 209.245 1.122 0 50 BDAA CCc1cc(N(C)[C@H](C)C[S@](C)=O)ncn1 613892061 HGRRYWQVPXFFNK-ABKXIKBNSA-N 241.360 1.242 0 50 BDAA O=S1(=O)C=C(NCc2ccccc2)CCC1 196477213 NDCDSIXIKTUCDS-UHFFFAOYSA-N 237.324 1.826 0 50 BDAA COc1c(C)cnc(CN2CCNCC2)c1C 95482917 CVJKWQOZSOWYEA-UHFFFAOYSA-N 235.331 1.112 0 50 BDAA CC(C)(C)NC[C@@H](O)c1cc(O)cc(CO)c1 95918176 NRHDTFNDQBINTQ-GFCCVEGCSA-N 239.315 1.306 0 50 BDAA CC(C)(C)OC(=O)N1CC2(CSC[C@H]2O)C1 95836899 FHCUTJNAMHPWHK-MRVPVSSYSA-N 245.344 1.331 0 50 BDAA C=CC(=O)N1CCSC[C@H]1c1cnn(C)c1 863971578 ZISCSLBLCBMLOK-JTQLQIEISA-N 237.328 1.223 0 50 BDAA Cc1cc(C(=O)N(C)[C@@H](C)CCO)ns1 585090526 CODJFMGCJAYGFK-ZETCQYMHSA-N 228.317 1.294 0 50 BDAA Cc1ccc2n[nH]cc2c1[C@@H]1NC[C@H](C)C[C@@H]1N 757215735 XPEGUNPXVZGEBF-FDLBOYPASA-N 244.342 1.869 0 50 BDAA COC(CNc1cc(Cl)ncn1)OC 44713499 RITZCZHXWUGXCP-UHFFFAOYSA-N 217.656 1.161 0 50 BDAA in-vitro COCCN(C/C=C/c1ccccc1)CC(=O)O 49607209 QNLPCNNBRIBTPN-VMPITWQZSA-N 249.310 1.733 0 50 BDAA Cc1ccccc1CN(C)CCN(C)C 19606631 DHBBUBXECYDRGT-UHFFFAOYSA-N 206.333 1.988 0 50 BDAA CN(C[C@H]1CCNC1)C(=O)OC(C)(C)C 57218684 ICTZUPNLSITARI-VIFPVBQESA-N 214.309 1.463 0 50 BDAA in-vitro C[C@H](O)C[C@@H](C)NC(=O)[C@@]1(C)CCCOC1 408180011 LIIVXOIAYLJLQK-SCVCMEIPSA-N 229.320 1.079 0 50 BDAA Cc1n[nH]cc1-c1ncc2ncn(C)c2n1 1240516381 PYPRANFJGOJCAP-UHFFFAOYSA-N 214.232 1.062 0 50 BDAA C=CC(=O)N1CCC(c2nc(C)no2)CC1 791330576 UWXMKERAFAOBLQ-UHFFFAOYSA-N 221.260 1.270 0 50 BDAA CCCCCC[C@@H](O)[C@@H](C)CC(N)=O 1857787692 NSRLWSTUCZVOKB-VHSXEESVSA-N 201.310 1.829 0 50 BDAA CC[n+]1ccc(-c2cc[n+](CC)cc2)cc1 156079 QTQLUUDYDWDXNA-UHFFFAOYSA-N 214.312 1.968 0 50 BDAA in-vitro C=CC(=O)N(C)CCCc1nccn1CCC 834395147 RYCKAZIHVSKHCP-UHFFFAOYSA-N 235.331 1.870 0 50 BDAA Cc1cc(C(=O)N=c2cc[nH]cc2F)co1 335235291 FGXVWYFMTOMGAQ-UHFFFAOYSA-N 220.203 1.796 0 50 BDAA CCc1cc(C(=O)Nc2nc(C3CC3)n[nH]2)n[nH]1 1875295970 CZRMJSZJPZPPHT-UHFFFAOYSA-N 246.274 1.220 0 50 BDAA O=C(NC[C@]12CNC[C@@]1(C(F)(F)F)C2)C1CC1 1615546460 OKCASZOVIMRYRH-UWVGGRQHSA-N 248.248 1.055 0 50 BDAA Cc1ncc(C(C)C)c(N2C[C@H](O)[C@@H](F)C2)n1 1616079964 FNULEQFFZSVGRB-QWRGUYRKSA-N 239.294 1.427 0 50 BDAA Nc1cc(Br)nc2[nH]ccc12 30678164 WIPJXNLJOYTTKC-UHFFFAOYSA-N 212.050 1.908 0 50 BDAA in-vitro COc1cccc(-c2cnc3nonc3n2)c1 1848444200 VEZYCXUOFXMIBJ-UHFFFAOYSA-N 228.211 1.688 0 50 BDAA CS(=O)(=O)c1cccc(Cl)c1CO 157743449 BAEQUOMRNGISEE-UHFFFAOYSA-N 220.677 1.236 0 50 BDAA CSc1nccc(-c2cc[nH]c(=O)c2)n1 205983907 XUWWKAZDBLFEDN-UHFFFAOYSA-N 219.269 1.554 0 50 BDAA in-vitro N[C@@H](C(=O)O)c1ccc2ccccc2c1 4204137 XAJPMFUAJFQIIT-LLVKDONJSA-N 201.225 1.924 0 50 BDAA in-vitro C[C@@H]1CC[C@H](CNC(=O)C2(C(=O)O)CC2)C1 230499905 RBVHHISCHXZXRT-BDAKNGLRSA-N 225.288 1.404 0 50 BDAA C[C@H](N)[C@@H]1CCCCN1C(=O)[C@@H]1C[C@@H]1C1CC1 237433784 CIVRZTKJHNIDGS-SQNXGDPESA-N 236.359 1.761 0 50 BDAA Nc1nccnc1C(=O)N1CC[C@@H]2CCC[C@H]21 330224124 AOBYKNLLUYUTSG-DTWKUNHWSA-N 232.287 1.073 0 50 BDAA CCc1ccccc1C(=O)NC1(CC(=O)O)CC1 398277608 JRMNMTSNQVDRDT-UHFFFAOYSA-N 247.294 1.986 0 50 BDAA c1cncc(CN=c2[nH]cnc3cc[nH]c23)c1 2325814550 SBJIWQJTROPRSZ-UHFFFAOYSA-N 225.255 1.387 0 50 BDAA COc1ccc(C=C(C(=O)O)C(=O)O)cc1 54736 QYXHQRJWUMDWGJ-UHFFFAOYSA-N 222.196 1.248 0 50 BDAA O=Cc1cc(Br)ccc1O 151784 MKKSTJKBKNCMRV-UHFFFAOYSA-N 201.019 1.967 0 50 BDAA in-vitro COC(=O)CC(=O)c1ccc(C(=O)OC)cc1 153977 PAGMDUGVIOXELP-UHFFFAOYSA-N 236.223 1.219 0 50 BDAA Cc1cc(OCC(N)=O)cc(C)c1Cl 318826 BHMASOAITVUQPU-UHFFFAOYSA-N 213.664 1.821 0 50 BDAA CC[C@@]1(c2ccccc2)NC(=S)N(C)N1 462842 OANHIZJGRKKWKD-LLVKDONJSA-N 221.329 1.574 0 50 BDAA CC(C)(C)NC(=O)CNC(=O)C1CCCCC1 2995630 KBIQWRHXRRRVPQ-UHFFFAOYSA-N 240.347 1.598 0 50 BDAA O=C1CC(c2ccc(Cl)cc2)CC(=O)N1 3134061 KOZWYRYCGOBBKD-UHFFFAOYSA-N 223.659 1.860 0 50 BDAA in-vitro CNC(=O)COc1cccc2ccccc12 6179063 NPEHPASZIABGOY-UHFFFAOYSA-N 215.252 1.965 0 50 BDAA CC(C)(C)OC(=O)[C@@H](N)Cc1ccc(O)cc1 55345605 DIGHFXIWRPMGSA-NSHDSACASA-N 237.299 1.604 0 50 BDAA CC(=O)Nc1ccc(N2CCC(N)=N2)cc1 22014638 DFAIQPPWQRKPAQ-UHFFFAOYSA-N 218.260 1.127 0 50 BDAA CS(=O)(=O)Nc1ccc(OC(F)F)cc1 1460305 DNHFPXFKAASCFI-UHFFFAOYSA-N 237.227 1.660 0 50 BDAA N[C@@H](Cc1c(F)ccc(Cl)c1F)C(=O)O 2528389 WBTGEMODRVMPBW-ZETCQYMHSA-N 235.617 1.573 0 50 BDAA CNC[C@H](C)CNC(=O)c1cccc(F)c1F 148864936 FWEKBHOJUISVDV-QMMMGPOBSA-N 242.269 1.550 0 50 BDAA COc1cc(OC)c2c(c1)OCCC2=O 36204409 XZDATLYQNQGRDB-UHFFFAOYSA-N 208.213 1.669 0 50 BDAA Cc1c(NC(=O)C[C@H]2C=CCCC2)nnn1C 334043197 PBZNYOAPRFVXJJ-JTQLQIEISA-N 234.303 1.808 0 50 BDAA CCOC(=O)c1c(N)n(O)c2ccccc12 39216281 YAWKYANZHHPEKX-UHFFFAOYSA-N 220.228 1.638 0 50 BDAA Cc1oncc1C(=O)NCCCc1cccnc1 221300055 KSMYDAVSABXZDW-UHFFFAOYSA-N 245.282 1.741 0 50 BDAA CCOC(=O)c1cnc2ccc(F)cn12 89201872 NGXRVKIDBAOAKL-UHFFFAOYSA-N 208.192 1.650 0 50 BDAA COCc1cc(=O)[nH]c(Nc2cccc(C)c2)n1 41596798 YVBXVJFABAPAMO-UHFFFAOYSA-N 245.282 1.968 0 50 BDAA Cn1c(C(=O)O)cc2c(Cl)nc(Cl)nc21 238529369 JSOWDEPFBRPGDB-UHFFFAOYSA-N 246.053 1.973 0 50 BDAA N#Cc1ccc([S@](=O)O)c(Cl)c1 148012773 HZCNFWUWNBZWEB-UHFFFAOYSA-N 201.634 1.792 0 50 BDAA Cc1cc(C)c(C(=O)N2CC[C@H](N)C[C@H]2C)o1 237488808 YFKPPSJVVDEMGF-KOLCDFICSA-N 236.315 1.848 0 50 BDAA C=CC(=O)N1CCC(=O)Nc2ccccc21 863971523 XDGPVEJIMIYYKC-UHFFFAOYSA-N 216.240 1.548 0 50 BDAA Cc1cccnc1[C@H](C)NC(=O)c1[nH]nnc1C 534590644 CFFXGLJHUSBVIR-QMMMGPOBSA-N 245.286 1.308 0 50 BDAA CC[C@H](C(=O)NC1(CO)CCCC1)N(C)CC 822551426 NQBHFASEEVYMPT-LLVKDONJSA-N 242.363 1.138 0 50 BDAA CC(C)(C)n1cc(-c2cnc(C(=O)O)nc2)cn1 675069423 HBISDHCJKAHNEF-UHFFFAOYSA-N 246.270 1.793 0 50 BDAA CC(=O)N1CCC2(CC1)OCc1ccncc12 1875321146 WFGMXENTLOTFAW-UHFFFAOYSA-N 232.283 1.449 0 50 BDAA CC[C@@H](NC(=O)C1(N)CC1)c1ccc(OC)cc1 71439854 VRARUIWOCZKOGM-GFCCVEGCSA-N 248.326 1.754 0 50 BDAA C=CC(=O)N(C)Cc1c(C)cc(C)nc1OC 1353215392 NCDPXUGKBGURKF-UHFFFAOYSA-N 234.299 1.851 0 50 BDAA CCN(C)C(=O)c1ccc2c(c1)nnn2CC 247984150 KEQSHGAVKYLCOJ-UHFFFAOYSA-N 232.287 1.543 0 50 BDAA Cc1cc[nH]c1C(=O)NC1CC(F)(F)C1 281141138 UQVNZNYPBKBVHP-UHFFFAOYSA-N 214.215 1.851 0 50 BDAA COc1ccc(C(=O)O)cc1Cn1cccn1 801660 DCVDNCLNIKXKHF-UHFFFAOYSA-N 232.239 1.638 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CCC[C@@H]1CCO 3884551 MXPOLUPSEVGAAS-SECBINFHSA-N 215.293 1.768 0 50 BDAA in-vitro NNc1c(F)cccc1Br 16125713 AEJHSDHMSSZQGT-UHFFFAOYSA-N 205.030 1.874 0 50 BDAA in-vitro Cc1cc(CN[C@@H]2COc3ccccc3C2)[nH]n1 20203239 YCIWITWBSUHYOF-ZDUSSCGKSA-N 243.310 1.811 0 50 BDAA O=C(NC1CC1)c1ccc(Br)cn1 15021441 MBQYBUFHINSBNB-UHFFFAOYSA-N 241.088 1.736 0 50 BDAA in-vitro COc1ccc(C)cc1Cc1noc(C(N)=O)n1 903971533 PXCKYSVXIVBYFM-UHFFFAOYSA-N 247.254 1.076 0 50 BDAA CN(CC[C@@H]1COCCO1)Cc1cscn1 1775984000 XSSCZCHKIAEEGS-LLVKDONJSA-N 242.344 1.380 0 50 BDAA CC1(C)CNC(=O)[C@@H]1NCCOc1ccccc1 924553847 LWTFBYWZSDTELG-LBPRGKRZSA-N 248.326 1.180 0 50 BDAA C[C@@H](NC(=O)c1ccncc1)c1ccncc1 6699127 DITGJEJPBGVVMC-SNVBAGLBSA-N 227.267 1.968 0 50 BDAA C[C@H](NC(=O)c1ccncc1)c1ccncc1 6699126 DITGJEJPBGVVMC-JTQLQIEISA-N 227.267 1.968 0 50 BDAA Cc1cccc2ncn(C[C@H]3CCCN3)c(=O)c12 32581020 OGIGQWSSIQGXFK-LLVKDONJSA-N 243.310 1.457 0 50 BDAA CC[C@@H](OC)C(=O)Nc1ccc(C(=O)O)cc1 262151819 RKUOJROMLRPUAD-SNVBAGLBSA-N 237.255 1.748 0 50 BDAA Oc1nccc2c1CN(CC1(O)CCCC1)CC2 408365185 PHEVOVOZYFQXCN-UHFFFAOYSA-N 248.326 1.450 0 50 BDAA Cc1cncnc1N[C@@H]1CCC[C@@H]1C(=O)O 900976166 CCNPOEKKJUEYKS-DTWKUNHWSA-N 221.260 1.450 0 50 BDAA Cc1c(C(=O)O)sc2ncn(C)c(=O)c12 109397 UXEKRAQXZUUDCB-UHFFFAOYSA-N 224.241 1.002 0 50 BDAA in-vitro Nc1nnc(COc2ccccc2F)s1 322762 ODVFNADVLNIXOS-UHFFFAOYSA-N 225.248 1.838 0 50 BDAA Cc1cccc(CN2C(=O)CC[C@@H]2C(=O)O)c1 395892 HJBLZCOSFUVQTG-LLVKDONJSA-N 233.267 1.571 0 50 BDAA CCOC(=O)N1CCC(NC2CC2)CC1 757798 XDXLQMQBEHGMOY-UHFFFAOYSA-N 212.293 1.359 0 50 BDAA Cc1nc(N)nc(C)c1Br 4826009 ACJZZTRAZBNBGJ-UHFFFAOYSA-N 202.055 1.438 0 50 BDAA in-vitro COC(=O)[C@H]1[C@H]2C=C[C@@H]([C@H]3C=C[C@H]32)[C@H]1C(=O)OC 105189824 TZIBSCPYGCMVKB-ROUNHJLISA-N 248.278 1.183 0 50 BDAA C[C@H](N[C@@H]1CCC[C@H]1Cc1ccccc1)C(N)=O 249101961 WLXOWWFKSBCFJX-FPMFFAJLSA-N 246.354 1.861 0 50 BDAA Cc1[nH]nc([C@H]2NCCc3[nH]cnc32)c1Cl 67724634 WDTOBGATGGAPGQ-JTQLQIEISA-N 237.694 1.330 0 50 BDAA O=C(NCc1nc(-c2cccnc2)no1)C1CC1 349738321 SPYOLZGJMKDXAY-UHFFFAOYSA-N 244.254 1.158 0 50 BDAA Cc1ccccc1C[C@]1(CO)CCCNC1 67884454 BGVNRTWPHBOJSR-CQSZACIVSA-N 219.328 1.900 0 50 BDAA O=C1c2ccccc2C(=O)N1c1ccc(O)nc1 307327434 OWNKBSYSJRIRSI-UHFFFAOYSA-N 240.218 1.588 0 50 BDAA CC(=O)c1cn(C)c(=O)c2ccccc12 440341 BWTVJDLQTMYNEK-UHFFFAOYSA-N 201.225 1.741 0 50 BDAA c1cc(N2CCNCC2)ccc1-c1cn[nH]c1 32550955 CZXYPLOWUJIZFP-UHFFFAOYSA-N 228.299 1.486 0 50 BDAA COc1ccc([C@@H](N)CCO)cc1OC 6247544 LIVKGYIUNICCIZ-VIFPVBQESA-N 211.261 1.086 0 50 BDAA CN(Cc1cnn(C)c1)C(=O)Cc1ccncc1 214991033 DLYWXHUPEPMYMD-UHFFFAOYSA-N 244.298 1.016 0 50 BDAA CN(C)c1noc([C@@H]2CCC(=O)c3cccn32)n1 329767060 YXUWRGBJCLZSPG-VIFPVBQESA-N 246.270 1.503 0 50 BDAA C[C@@H](CCC1CC1)N[C@H]1CCc2nnnn2CC1 333588780 UYNXJUHOCLRVOL-JQWIXIFHSA-N 249.362 1.546 0 50 BDAA O=C1CC[C@@H]2[C@H]1[C@H](O)CC21SCCCS1 34564872 ONWJFXGJVDYUTJ-SZEHBUNVSA-N 244.381 1.913 0 50 BDAA O=C(NCCC1CCNCC1)C1CCCC1 35605651 CBLIVSRGXMDAKF-UHFFFAOYSA-N 224.348 1.683 0 50 BDAA Cn1cc(-c2ccc(SCC(N)=O)cc2)cn1 32541022 VSVFCHVCXGKBLC-UHFFFAOYSA-N 247.323 1.665 0 50 BDAA CCOC1CN(C(=O)[C@H]2CCC[C@H](F)C2)C1 335160454 XTBJROYVOBTGIJ-UWVGGRQHSA-N 229.295 1.762 0 50 BDAA Cc1noc(C)c1C(=O)N[C@H]1CC[C@H](F)C1 335204450 YKZNJEXNYXLQAX-IUCAKERBSA-N 226.251 1.912 0 50 BDAA O=C(O)c1cc(Br)c2nccn2c1 76686083 VVZFQMHWQNIOKK-UHFFFAOYSA-N 241.044 1.795 0 50 BDAA CCOC(=O)c1cnn(-c2cccc(F)c2)c1N 36047767 YSWPRCFEKILVOS-UHFFFAOYSA-N 249.245 1.770 0 50 BDAA CC(=O)N1CCc2sc(C=O)cc2C1 144477016 ZALLBCKHSBDXCF-UHFFFAOYSA-N 209.270 1.465 0 50 BDAA COC(=O)[C@@H]1CN(C)CC=C1c1ccccc1 95918261 MSFKXRUBTLYUEN-CYBMUJFWSA-N 231.295 1.805 0 50 BDAA Oc1cc([C@H]2C[C@@H](Nc3ncccn3)C2)ncn1 253535092 HHYYSCRYCTYFME-DTORHVGOSA-N 243.270 1.330 0 50 BDAA C[C@H](C(=O)NOCc1cccnc1)n1cccn1 269524570 NVNXAANRGLWLBL-SNVBAGLBSA-N 246.270 1.087 0 50 BDAA CC(=O)NC(C)(C)C[C@H](C)NCC1(CO)CC1 534667820 SMMAYMBJUOCOGK-JTQLQIEISA-N 242.363 1.042 0 50 BDAA C[C@@H](Oc1ccccc1-c1cn[nH]c1)C(=O)O 534581215 HAPZHKFXJAUKHC-MRVPVSSYSA-N 232.239 1.929 0 50 BDAA COc1cncc(CNCC2(O)CCC2)c1 700016336 GFVPDNVYYSIGMI-UHFFFAOYSA-N 222.288 1.095 0 50 BDAA O=C(O)C(=O)c1ccccc1OC(F)(F)F 397453596 QOQPIFAFCAILCF-UHFFFAOYSA-N 234.129 1.853 0 50 BDAA CCn1ccc(CN2CC[C@H](OC)C2)n1 824300469 RBNRCYPIPOXYRU-NSHDSACASA-N 209.293 1.124 0 50 BDAA O=C(O)c1ccncc1-c1cccc(CO)c1 65347295 YTODBIIMKRCNKY-UHFFFAOYSA-N 229.235 1.939 0 50 BDAA in-vitro CCn1nccc1-c1noc(C)c1C(=O)O 675057956 SVALIFXXJVDOLR-UHFFFAOYSA-N 221.216 1.565 0 50 BDAA CCc1nc(CN[C@@H](C)c2cnc[nH]2)co1 1875284874 RRSCSEOUPIJQTQ-QMMMGPOBSA-N 220.276 1.811 0 50 BDAA COC(=O)C[C@@H]1CC[C@H]2CNCC[C@@H]2C1 1772715754 IRBTUUJBMFJTNG-MXWKQRLJSA-N 211.305 1.575 0 50 BDAA Nc1ccc(Br)c(C(=O)O)n1 38537023 JWSVCDGYFKKWAR-UHFFFAOYSA-N 217.022 1.125 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CCCC(=O)[C@H](F)C1 40434481 IDKJZSHWZNDJJV-MRVPVSSYSA-N 231.267 1.925 0 50 BDAA in-vitro O=c1cc(CO)n(-c2ccccc2)cc1O 39233991 JFSCKVXXRWUABD-UHFFFAOYSA-N 217.224 1.035 0 50 BDAA in-vitro CN1CCCN(Cc2cccs2)CC1 19882161 VWJCUCPKYJVDPR-UHFFFAOYSA-N 210.346 1.886 0 50 BDAA CS[C@H](CO)[C@H](C)NC(=O)C[C@@H]1C=CCC1 222120849 LQXWNDPKPZYSKT-HBNTYKKESA-N 243.372 1.571 0 50 BDAA NC(=O)C[C@@H]1CCCN(c2ccc(F)cn2)C1 225821749 UXORACFUINVIQC-VIFPVBQESA-N 237.278 1.313 0 50 BDAA C=CC(=O)NCc1oc(C(C)C)nc1C 585124381 APLYWZKMQUUZHH-UHFFFAOYSA-N 208.261 1.909 0 50 BDAA Cc1nonc1COc1ccc2c(c1)C(=O)OC2 585122857 CCLLKSLZHJLOGE-UHFFFAOYSA-N 246.222 1.627 0 50 BDAA CCn1cncc1CN(C)Cc1ncc(C)[nH]1 1506398814 XWAMHYMXJBAPIZ-UHFFFAOYSA-N 233.319 1.567 0 50 BDAA Cn1cnc(C(=O)OCCc2cccs2)n1 810556554 PWODSRWSHFKDKO-UHFFFAOYSA-N 237.284 1.276 0 50 BDAA CCN(CC)c1cc(Cl)nc(N)n1 1398041 JZPXSIGRVGTURL-UHFFFAOYSA-N 200.673 1.558 0 50 BDAA in-vitro C[C@@H](NC(=O)CCC(=O)O)c1ccccc1 2168435 WUEKFTPKHWMMIP-SECBINFHSA-N 221.256 1.729 0 50 BDAA in-vitro Cc1nn(C)c(C)c1CN(C)Cc1cncn1C 215502443 NPXOKHXEPMDESR-UHFFFAOYSA-N 247.346 1.402 0 50 BDAA Cn1cc(Br)c2cnn(C)c2c1=O 220794117 AWUIJIMVOICAML-UHFFFAOYSA-N 242.076 1.035 0 50 BDAA CN(C)/C=C1\N=C(c2cccs2)OC1=O 12341688 DHXSEDABKLPSGP-SREVYHEPSA-N 222.269 1.455 0 50 BDAA Brc1ccc(OC2COC2)nc1 164744844 ABHZSCAWJZVAIP-UHFFFAOYSA-N 230.061 1.622 0 50 BDAA Cn1cc(C=Cc2ncc(C(=O)O)s2)cn1 1857533332 QKQOKOXQNTWAMX-UHFFFAOYSA-N 235.268 1.745 0 50 BDAA Cc1nc(NC(=O)C2CCOCC2)nc(C)c1C 1875247839 QLTQSLJMMOKVLZ-UHFFFAOYSA-N 249.314 1.767 0 50 BDAA COc1ncc(Br)cc1F 2526737 DEBFRAAJISQBIE-UHFFFAOYSA-N 206.014 1.992 0 50 BDAA in-vitro Nc1[nH]nc2cc(Br)ccc12 3883310 WLDHNAMVDBASAW-UHFFFAOYSA-N 212.050 1.908 0 50 BDAA in-vitro CCN(C(=O)[C@H]1CCCO1)c1cccnc1C 253420064 KOYSYSCCCKRRHK-GFCCVEGCSA-N 234.299 1.922 0 50 BDAA COCCNC(=O)c1ccc(OC)c(C)c1 9063945 RJUKNUUIUVBWFM-UHFFFAOYSA-N 223.272 1.380 0 50 BDAA c1cc(CN(C[C@@H]2CCCN2)C2CC2)n[nH]1 328646200 SMZVEZLCIJIBKR-JTQLQIEISA-N 220.320 1.126 0 50 BDAA Cc1ccc2nc(C(=O)O)cc(C(=O)O)c2c1 192791 LWRZYXIASIYEAT-UHFFFAOYSA-N 231.207 1.940 0 50 BDAA Cn1cnc2nc(-c3cccc(CO)c3)ncc21 2100540799 PZRJIZNZQAAJAR-UHFFFAOYSA-N 240.266 1.523 0 50 BDAA COC(=O)CC(CC(=O)OC)c1ccccc1 2160275 ZJXYACWWRPIGEQ-UHFFFAOYSA-N 236.267 1.896 0 50 BDAA Cn1cc(NC(=O)OC(C)(C)C)nc1C(=O)O 2506603 GZBSJWBQXNCOFP-UHFFFAOYSA-N 241.247 1.465 0 50 BDAA CCN1C(=O)C[C@@H](C(=O)O)[C@@H]1c1cccc(C)c1 4235150 KUIOWASZZVAXFA-YPMHNXCESA-N 247.294 1.989 0 50 BDAA O=C(O)CCNc1ccc(C(=O)O)cc1 4371972 HTHYQFCJTZRJIH-UHFFFAOYSA-N 209.201 1.271 0 50 BDAA O=C1CSC(=O)N1CCc1ccccc1 4475510 VQBZVXONHFRPQE-UHFFFAOYSA-N 221.281 1.925 0 50 BDAA Cc1ccc(C(=O)c2nccn2C)cc1 6668186 OLXRMWVCVOVDEL-UHFFFAOYSA-N 200.241 1.960 0 50 BDAA Cc1ccc(CNC(=O)c2ccnn2C)cc1 6729092 KURLXDAEXUHHSW-UHFFFAOYSA-N 229.283 1.659 0 50 BDAA Nc1ccc([C@@H](O)CN2CCCCC2)cc1 9879380 UOFGVNBTBSIFTR-ZDUSSCGKSA-N 220.316 1.788 0 50 BDAA Cc1ccc2c(c1)[C@@H](N(C)C)C(=O)N2CC(=O)O 102194231 SWPWAHFNBIQCQS-GFCCVEGCSA-N 248.282 1.029 0 50 BDAA Cc1cc(=O)c(C(=O)N(CC(C)C)C2CC2)c[nH]1 174562553 FFXDXDNVUGSDJT-UHFFFAOYSA-N 248.326 1.944 0 50 BDAA O=C(O)[C@H]1CC[C@H](C(=O)O)N1Cc1ccccc1 6529521 QREMUNONTQIPQO-GHMZBOCLSA-N 249.266 1.189 0 50 BDAA O=C(c1ccc(F)cc1)N1CC[C@H]2CC[C@@H](C1)N2 122443481 HKPIOVLECFFSMH-OLZOCXBDSA-N 248.301 1.792 0 50 BDAA CN(C)c1ccc(C(=O)C2CCOCC2)cn1 304278733 FFAHNBBDMSBELC-UHFFFAOYSA-N 234.299 1.757 0 50 BDAA CC(C)(C)OC(=O)N[C@@H]1COC[C@H](C(=O)O)C1 258148058 ZUXNWTSXNXSGIT-SFYZADRCSA-N 245.275 1.001 0 50 BDAA COC[C@@H]1CN(Cc2ccno2)CC(C)(C)O1 284567382 OAGIYURBBIXRNO-NSHDSACASA-N 240.303 1.300 0 50 BDAA CS(=O)(=O)c1ccc(F)c(Cl)c1 38536928 QJUXXQFUEROZHT-UHFFFAOYSA-N 208.641 1.883 0 50 BDAA in-vitro CCC[C@@H]1CCC[C@@H]1C(=O)N[C@H](CO)COC 451353977 LRKDSBNURYPTOW-UTUOFQBUSA-N 243.347 1.326 0 50 BDAA Cc1cnn(CC(=O)N[C@@H]2CC[C@H](F)C2)c1 335982762 BSVILALCHYNRPZ-VHSXEESVSA-N 225.267 1.198 0 50 BDAA CC(C)n1cccc1C(=O)Nc1nncn1C 157206753 WTMCLVABEFFJNR-UHFFFAOYSA-N 233.275 1.450 0 50 BDAA O=C(Nc1nc2ccccn2n1)[C@@H]1C[C@@H]1C1CC1 133203920 QWKVPLMKTZTAAI-NXEZZACHSA-N 242.282 1.714 0 50 BDAA Cc1cccc(C)c1N1CCN(CCCN)CC1 45796298 DWRJZPWHMJKODY-UHFFFAOYSA-N 247.386 1.774 0 50 BDAA Nc1nccnc1-c1nc2cc(O)ccc2[nH]1 161151680 ZMWQHIDJNWLYHF-UHFFFAOYSA-N 227.227 1.308 0 50 BDAA O=C(C[C@@H]1CCCO1)N1CCOC2(CCC2)C1 179432666 CXHWRODETOQQED-NSHDSACASA-N 239.315 1.337 0 50 BDAA Nc1cnc2ccc(C(F)(F)F)cn12 82694685 WQEGTXNEQKNPIY-UHFFFAOYSA-N 201.151 1.935 0 50 BDAA COc1ccc(-c2cnc3ncnn3c2)cc1F 426361346 QTLBBDCPSZTBJY-UHFFFAOYSA-N 244.229 1.939 0 50 BDAA C[C@@H](Cc1ccsc1)Nc1nnc(CN)o1 235142087 GJMPNZCRIDPDLO-ZETCQYMHSA-N 238.316 1.633 0 50 BDAA COC(=O)c1cccc([C@@]2(C)CCNC2)c1 96027781 JOXAXTIQWBTGLX-ZDUSSCGKSA-N 219.284 1.724 0 50 BDAA CC/C=C(\C)CN1CCN2CCN(C)C[C@H]2C1 248155417 VMUOXXHUFBPPIN-GUVYXZIWSA-N 237.391 1.274 0 50 BDAA NC[C@H]1CC(Cc2cccc(F)c2)=NO1 299790768 CAEWBOJNCQLQOB-LLVKDONJSA-N 208.236 1.472 0 50 BDAA O=C(O)c1c(O)cc(Br)cc1F 299890148 UVBFBKRMQUEMBG-UHFFFAOYSA-N 235.008 1.992 0 50 BDAA Nc1ncnc2c(Br)c[nH]c12 66323429 SKJNVSMBUJLYOI-UHFFFAOYSA-N 213.038 1.303 0 50 BDAA in-vitro CNCc1cc(-c2cccc(N)c2)n[nH]1 685948768 BWZKBTVEIXIOEX-UHFFFAOYSA-N 202.261 1.378 0 50 BDAA C=CC(=O)N[C@@]1(CO)CCc2ccccc21 1875376372 VCQPPNWVFBFEPF-CYBMUJFWSA-N 217.268 1.123 0 50 BDAA COc1ccn2ncc(C(=O)N[C@H]3C[C@@H]3C)c2c1 1875322020 FVUUMQYMMOBTNM-KWQFWETISA-N 245.282 1.481 0 50 BDAA Nc1nc2ncc(Br)nc2s1 40448297 XYAFECHDSIQGHU-UHFFFAOYSA-N 231.078 1.431 0 50 BDAA in-vitro CC(C)(C)OC(=O)N[C@@H]1C[C@@]12CCNC2 39093695 MWTHZUMWDMOWQO-LDYMZIIASA-N 212.293 1.263 0 50 BDAA in-vitro Nc1c(Cl)cc(C(=O)O)c2c1CCO2 39118803 KRMUVKSAOVLXLF-UHFFFAOYSA-N 213.620 1.555 0 50 BDAA in-vitro N[C@@]1(C(=O)O)CCc2cc(Cl)ccc2C1 95635305 ULPHLMBCRBDFDH-NSHDSACASA-N 225.675 1.611 0 50 BDAA in-vitro CCc1nccn1Cc1nccc(OC)c1OC 188671982 MJDUPLSTZLVPGC-UHFFFAOYSA-N 247.298 1.906 0 50 BDAA CC(C)[C@@H]1OCC[C@H]1C(=O)NC(C)(C)[C@@H](C)O 408400479 SMHYNPADCFBXGD-MXWKQRLJSA-N 243.347 1.323 0 50 BDAA C[C@H]1CCN2C(=O)N(c3ccncc3)C(=O)[C@@H]2C1 225453618 GINHXQKVBHUJIY-ONGXEEELSA-N 245.282 1.649 0 50 BDAA Cc1ccc(CN(CCO)Cc2[nH]cnc2C)o1 1704332073 OOQCVFZCOHUEEU-UHFFFAOYSA-N 249.314 1.614 0 50 BDAA CC(C)(C)NC(=O)[C@@H]1CCCC[C@@H]1C(=O)O 397874 MDYLQMLQBRWTPP-BDAKNGLRSA-N 227.304 1.792 0 50 BDAA in-vitro CCOC(=O)C(=O)Nc1ccc(C(C)=O)cc1 1682611 ODVOHBDIDNNISL-UHFFFAOYSA-N 235.239 1.391 0 50 BDAA O=C(O)C[C@@H](C(=O)O)c1ccc(Cl)cc1 4653552 AGFXJIDIVHRKCA-MRVPVSSYSA-N 228.631 1.983 0 50 BDAA in-vitro O=C(CC1CCCCC1)Nc1nc[nH]n1 5731798 WOQYWVDZSFPTSS-UHFFFAOYSA-N 208.265 1.714 0 50 BDAA CC(C)(C)c1n[nH]cc1CN1C[C@H](O)C2(CC2)C1 334803825 PDNLSPMSAPKHGL-NSHDSACASA-N 249.358 1.664 0 50 BDAA O=c1[nH]ccc2cc(Br)cnc12 145443384 GUOAFNIATRDFCL-UHFFFAOYSA-N 225.045 1.686 0 50 BDAA in-vitro COCCCNCc1ccc2c(c1)OCCO2 13718349 LJGNTPXJDGOXRO-UHFFFAOYSA-N 237.299 1.584 0 50 BDAA Clc1cc(N2CCOCC2)c2nccn2n1 167913142 USEAHHAKEYXBFE-UHFFFAOYSA-N 238.678 1.219 0 50 BDAA Cc1onc(-c2ccncc2)c1C(=O)O 4354347 WHOBCXXYJKABST-UHFFFAOYSA-N 204.185 1.743 0 50 BDAA in-vitro CN1CC[C@H](CC(=O)NCCc2ccccn2)C1 585120937 YKMSVZHZSFINMN-GFCCVEGCSA-N 247.342 1.082 0 50 BDAA C=CC(=O)N1C[C@@H](C)Oc2ccccc21 848979264 RYULLAYNFRMCIC-SECBINFHSA-N 203.241 1.987 0 50 BDAA Cc1n[nH]c(C)c1NC(=O)[C@@H]1CCO[C@H](C)C1 271836302 GWOOZKGOUQJCMO-GMSGAONNSA-N 237.303 1.780 0 50 BDAA COc1nccnc1NCC[C@@H]1CCCOC1 534587224 GBTMTUUGJLSHCB-JTQLQIEISA-N 237.303 1.714 0 50 BDAA N[C@H]1CCC[C@@H](C(=O)N2C[C@H]3CC=CC[C@H]3C2)C1 382826086 AECSNIJXLLADHU-MQYQWHSLSA-N 248.370 1.929 0 50 BDAA COCc1nc(-c2ccncc2)nn1C 2100482939 HSMYAFBEMITZAU-UHFFFAOYSA-N 204.233 1.024 0 50 BDAA FC(F)(F)c1cccnc1N1CCCNCC1 152368 BMKFDQXBPCCAFY-UHFFFAOYSA-N 245.248 1.900 0 50 BDAA O=C(O)c1ccc(N2CCN=C2S)cc1 167897 KGCOQHIOPCCJDZ-UHFFFAOYSA-N 222.269 1.491 0 50 BDAA O=S(=O)(c1ccc(Cl)cc1)n1cccn1 473649 AYQMMNWNYNETKI-UHFFFAOYSA-N 242.687 1.774 0 50 BDAA Cc1cc(S(=O)(=O)O)cc(C)c1N 1675017 KOUGFWUPYWULKP-UHFFFAOYSA-N 201.247 1.132 0 50 BDAA CC(=O)c1ccc(OS(C)(=O)=O)cc1 1689511 FRUBCADIVWBPBB-UHFFFAOYSA-N 214.242 1.228 0 50 BDAA Cc1nc2nc3c(cn2n1)C(=O)CC(C)(C)C3 2228661 DWBNUXWXZBSVMY-UHFFFAOYSA-N 230.271 1.588 0 50 BDAA NS(=O)(=O)c1cc(Cl)c(F)cc1F 2388322 AFQLECSPAAMBPQ-UHFFFAOYSA-N 227.619 1.266 0 50 BDAA biogenic COc1ccc(C[C@@H](CC(=O)O)C(=O)O)cc1 3881495 WASXIGSMDGCLLR-VIFPVBQESA-N 238.239 1.413 0 50 BDAA biogenic CC(C)C(=O)c1cc2c(cc1N)OCCO2 4625751 OVACSGQYQSDKKJ-UHFFFAOYSA-N 221.256 1.879 0 50 BDAA C[C@H](C(=O)O)[C@@](C)(C(=O)O)c1ccccc1 4825708 ZVAMSWXABJPVQH-PRHODGIISA-N 222.240 1.750 0 50 BDAA CCOc1ccc(CCCN)cc1OC 6657979 AETJHINOZUXDCQ-UHFFFAOYSA-N 209.289 1.985 0 50 BDAA O=C(O)[C@@H]1C(=O)NC[C@@H]1c1ccc(Cl)cc1 22782125 UNTIWFGDNPKRDT-BDAKNGLRSA-N 239.658 1.254 0 50 BDAA C=CC(=O)N[C@@H](CC)C(OCC)OCC 145320571 MHXFVFMTJDZGGN-VIFPVBQESA-N 215.293 1.466 0 50 BDAA c1coc(-c2nc(CN[C@H]3CCCNC3)no2)c1 67920479 IGCQWEKEFGCERO-VIFPVBQESA-N 248.286 1.171 0 50 BDAA CCN(CC)C[C@]1(C)NCCc2[nH]cnc21 65384062 WXQTXMCDQNWCMK-LBPRGKRZSA-N 222.336 1.112 0 50 BDAA COC[C@@H]1CCN1c1ncnc2[nH]ccc12 432163998 CEQWKXBCIWBXRK-QMMMGPOBSA-N 218.260 1.183 0 50 BDAA CC1(C)S[C@H](c2cccnc2)N[C@@H]1C(=O)O 4640738 WFIBNIODPWJRHK-RKDXNWHRSA-N 238.312 1.648 0 50 BDAA Cc1conc1NC(=O)NCC(F)(F)F 153321608 YKLXTFMVOLKVMN-UHFFFAOYSA-N 223.154 1.667 0 50 BDAA CN1CCN(c2ncccc2C(F)(F)F)CC1 34761748 HOYSODSNWMPVMO-UHFFFAOYSA-N 245.248 1.852 0 50 BDAA CO[C@H]1C[C@@H](CO)N(c2ccncc2Cl)C1 343332670 FXEGEFDYBXAJIR-IUCAKERBSA-N 242.706 1.321 0 50 BDAA COC(=O)[C@@]1(C)CCN(C(=O)OC(C)(C)C)C1 34485685 AUABPENEDJXJQH-LBPRGKRZSA-N 243.303 1.807 0 50 BDAA COC[C@H]1[C@H]2OCC[C@H]2[C@H]1Nc1ccnc(C)n1 220071613 RCMKZHIKAUIJBE-YGNMPJRFSA-N 249.314 1.247 0 50 BDAA CNC[C@@H]1CCN(C(=O)/C=C/c2cccnc2)C1 178996643 RIFPLLIEXOXHEJ-IHVVCDCBSA-N 245.326 1.163 0 50 BDAA O=C(NCC(F)F)c1cncc(Cl)c1 294783966 AKECVAXRKFMNQL-UHFFFAOYSA-N 220.606 1.730 0 50 BDAA CC[C@H]1CCC(=O)C[C@H]1N1CCOCC1 725363205 ZICJAIVIOZVCNY-CMPLNLGQSA-N 211.305 1.466 0 50 BDAA Cc1nc[nH]c1C(=O)OCC1CC=CC1 952883324 KXHPSTLPQALWNP-UHFFFAOYSA-N 206.245 1.841 0 50 BDAA Nc1ccc([C@@H]2CCCN2c2cnccn2)nn1 886086139 QWEZJPQNYSLVHQ-JTQLQIEISA-N 242.286 1.190 0 50 BDAA O=C(c1ccoc1)N1CCCN2CCC[C@H]2C1 19745683 JPFFHALEUFGNCT-LBPRGKRZSA-N 234.299 1.590 0 50 BDAA CS[C@@H](C)C(=O)Nc1cncc(F)c1 281452374 SCYJBNDRWQUVDG-LURJTMIESA-N 214.265 1.911 0 50 BDAA Cc1cc(=NC(=O)[C@@H]2CCCO[C@H]2C)c(C)c[nH]1 408474327 QBUYMCICUGNSMN-NWDGAFQWSA-N 248.326 1.874 0 50 BDAA NC1CCN(C(=O)c2ccccc2)CC1 2511733 YMJRDZSVSJUACX-UHFFFAOYSA-N 204.273 1.250 0 50 BDAA in-vitro Cc1cc(Br)c2nc(N)nn2c1 118437371 GKOCPRWBWBTTLW-UHFFFAOYSA-N 227.065 1.382 0 50 BDAA in-vitro C[C@](O)(CC(=O)C(F)(F)F)C(F)(F)F 8698348 MLQZVJWKNRVVMC-BYPYZUCNSA-N 224.100 1.821 0 50 BDAA in-vitro CCCCc1nc(C)cc(NCCN)n1 8731076 AIZJGZREFBSELN-UHFFFAOYSA-N 208.309 1.498 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1C[C@@H]2CCN[C@@H]2C1 12505303 NYGXZCRPVBPJTA-DTWKUNHWSA-N 212.293 1.215 0 50 BDAA in-vitro CC(C)CC[C@H](N)C(=O)Nc1cccc(N)c1 1614994592 IOWFTZVKINOYBQ-LBPRGKRZSA-N 235.331 1.971 0 50 BDAA COC(=O)c1sc2ccncc2c1N 34156166 GXBOOZHVALVKAP-UHFFFAOYSA-N 208.242 1.665 0 50 BDAA in-vitro CC1=NO[C@](C(=O)O)(c2ccccc2)C1 1772715952 BYIIMJUVHYYICQ-NSHDSACASA-N 205.213 1.763 0 50 BDAA O=C(O)CCCNC(=O)N1CCc2ccccc21 11767265 AIGMYHZTXMXCHG-UHFFFAOYSA-N 248.282 1.624 0 50 BDAA Nc1c(C(=O)O)cnc2ccc(F)cc12 19093205 GPXSBYUJCXBKTJ-UHFFFAOYSA-N 206.176 1.654 0 50 BDAA CC(C)Cn1c(=O)[nH]c2cc(C(=O)O)ccc21 19843493 OTZUHCXPXMDWHH-UHFFFAOYSA-N 234.255 1.684 0 50 BDAA CC[C@H]1CN2C=Nc3oc(C)c(C(=O)O)c3C2=N1 150339624 PZDAWDROLNKUFW-ZETCQYMHSA-N 247.254 1.800 0 50 BDAA O=C1C[C@@H](c2ccccc2Cl)NC(=O)N1 2643778 WUIXYAGXETURNF-QMMMGPOBSA-N 224.647 1.611 0 50 BDAA in-vitro C[C@H]1CC[C@@H](CNC(=O)C2(C(=O)O)CC2)C1 230499876 RBVHHISCHXZXRT-DTWKUNHWSA-N 225.288 1.404 0 50 BDAA CC1(C)C[C@@H](Nc2ccc3nncn3n2)CCO1 297328265 ABPNWBDBIQQHQV-VIFPVBQESA-N 247.302 1.494 0 50 BDAA CC[C@](C)(O)c1cn(C[C@@H]2CCCCO2)nn1 310298367 PMBNNIMEPZNHJB-JQWIXIFHSA-N 239.319 1.465 0 50 BDAA Cc1cnc(Nc2cccnc2O)nc1N(C)C 2100482358 SWPZHJLJKYXKMM-UHFFFAOYSA-N 245.286 1.695 0 50 BDAA CC(C)(C(=O)NC1CCCC1)c1nc[nH]n1 2325804996 HXMZOBHDQQBUAD-UHFFFAOYSA-N 222.292 1.141 0 50 BDAA CC(=O)N1CCN(c2ccccc2)CC1 30084 YFBOBXSXWBMZCY-UHFFFAOYSA-N 204.273 1.355 0 50 BDAA O=C(Cc1cccs1)Nc1nncs1 68457 SOHPEZROJBRCCS-UHFFFAOYSA-N 225.298 1.781 0 50 BDAA CC(C)(C)SCc1nnc(S)n1N 1857795472 BRJGYOFQBKQCDU-UHFFFAOYSA-N 218.351 1.312 0 50 BDAA C[C@](CC(=O)O)(C(=O)O)c1ccccc1 177646 ZQVXSSDWCRHKPX-LLVKDONJSA-N 208.213 1.504 0 50 BDAA in-vitro Cc1cccc(CN2CCC(O)CC2)c1 237782 QOQGYHKPVCBIDG-UHFFFAOYSA-N 205.301 1.952 0 50 BDAA CN(C)C[C@@H]1CCc2ccccc2C1=O 3593576 OMCOACHXKJOZMD-NSHDSACASA-N 203.285 1.993 0 50 BDAA COc1ccc(-c2cnc3ncnn3c2N)cc1 1393356 PQTDEOLEWLPEON-UHFFFAOYSA-N 241.254 1.382 0 50 BDAA Cn1nc(-c2ccc(F)cc2)cc1C(=O)O 6677963 BHZCZCULAVSPQF-UHFFFAOYSA-N 220.203 1.924 0 50 BDAA in-vitro CC(=O)N[C@@]12C[C@H]3C[C@@H](C1)C[C@](C(=O)O)(C3)C2 100241609 XBMPXAYRLNNWET-QZHINBJYSA-N 237.299 1.546 0 50 BDAA O=C1[C@@H]2CC=CC[C@H]2C(=O)N1c1ccccn1 109770575 IZIDUIIJKSFQHI-NXEZZACHSA-N 228.251 1.537 0 50 BDAA COC(=O)CC(=O)Nc1ccc(C)cc1 20113755 ITIYGSHRZIBBQV-UHFFFAOYSA-N 207.229 1.497 0 50 BDAA CC1(C)C(=O)NC(=O)N1Cc1ccccc1 5302441 ANJDRZRBNJJLRW-UHFFFAOYSA-N 218.256 1.517 0 50 BDAA COc1nccnc1N1[C@H]2CC[C@@H]1CCN(C)C2 1506418442 SRCVYBZBQUSDNI-MNOVXSKESA-N 248.330 1.158 0 50 BDAA CCN(CC)C[C@@]1(C)NCCc2[nH]cnc21 65384061 WXQTXMCDQNWCMK-GFCCVEGCSA-N 222.336 1.112 0 50 BDAA N[C@@H]1COCc2ccc(Br)cc21 30678327 GNICKYODKFSWCS-SECBINFHSA-N 228.089 1.979 0 50 BDAA CCOc1ccc(C=O)cc1C(=O)OC 39422949 JILZRKIUPBEGEE-UHFFFAOYSA-N 208.213 1.684 0 50 BDAA O=C(O)CNC(=O)C[C@@H]1CCOc2ccccc21 238171339 FXUXIKXXWGEHQG-VIFPVBQESA-N 249.266 1.144 0 50 BDAA CCO[C@@H]1COCC[C@H]1NC(=O)CCSC 219481105 TVURJMOYIGCABK-NXEZZACHSA-N 247.360 1.050 0 50 BDAA C[C@H]1CCN(C(=O)c2cn[nH]c2)CC1(F)F 336417991 SBKKBHYSOAQATR-ZETCQYMHSA-N 229.230 1.527 0 50 BDAA CS[C@H](C)CNC(=O)N[C@@H](C)[C@H]1CCCO1 246772381 RFWHLZYFKTWYSS-KXUCPTDWSA-N 246.376 1.605 0 50 BDAA CCOC(=O)C1C(=O)CC(C)(C)CC1=O 139058576 KJCMDWWNULGLDS-UHFFFAOYSA-N 212.245 1.124 0 50 BDAA CC(C)[C@@](C)(NCc1nccs1)C(N)=O 289262825 DGVDXOKEBTZOFK-SNVBAGLBSA-N 227.333 1.133 0 50 BDAA COc1ccc(COCCc2cc(N)n[nH]2)cc1 95704795 VDDMVJNKNFHXIS-UHFFFAOYSA-N 247.298 1.760 0 50 BDAA Cc1nc2c(OC[C@@H]3CO3)cccc2o1 147039570 FTJIUEQIEHXVKE-QMMMGPOBSA-N 205.213 1.914 0 50 BDAA COC(=O)c1cc(Br)c(N)cc1F 238339231 JOCYKKRVIIGZJH-UHFFFAOYSA-N 248.051 1.957 0 50 BDAA CC(=O)N(C)[C@@H](C)C(=O)c1ccc2c(c1)OCO2 96024620 SFBOFEWMUYVYDF-QMMMGPOBSA-N 249.266 1.465 0 50 BDAA in-vitro C[C@@H](Cc1ccc2c(c1)OCO2)C(N)=O 146569485 WJHISTBMGKCBDJ-ZETCQYMHSA-N 207.229 1.079 0 50 BDAA in-vitro C[C@@H]1c2ccccc2O[C@@H]1C(=O)NCCC(=O)O 299753762 ZGOJEALZNGTMEG-PELKAZGASA-N 249.266 1.142 0 50 BDAA O=c1ncc(Br)cn1CC1CCC1 255187096 BGPCTRHUPDHTKV-UHFFFAOYSA-N 243.104 1.806 0 50 BDAA O=C(O)c1cncc2nc(C(F)(F)F)[nH]c12 390821996 BOFTXGHXEDVCKC-UHFFFAOYSA-N 231.133 1.675 0 50 BDAA CC(C)c1nnc(CN2CCc3nocc3C2)o1 670460360 KLHUXJKGSZSZSB-UHFFFAOYSA-N 248.286 1.739 0 50 BDAA CCNCc1cc(-c2cccc(N)c2)n[nH]1 685949123 JHSWVQNPEKPBSX-UHFFFAOYSA-N 216.288 1.768 0 50 BDAA CC(C)(C)[C@H](N)C1(O)C[C@@H]2CC[C@H](C1)N2 958527548 CIZWKUFMCGCDEL-MMOIIXQKSA-N 212.337 1.005 0 50 BDAA CC(C)(C)S(=O)(=O)Cc1cnn(CCF)c1 899500804 DXUACJKUNXBXOI-UHFFFAOYSA-N 248.323 1.566 0 50 BDAA CCC(=O)Nc1ccccc1C(=O)N(C)C 6703165 RLLQFTLASKNQND-UHFFFAOYSA-N 220.272 1.737 0 50 BDAA CC1CCC(N(C)S(=O)(=O)C2CC2)CC1 169994074 ZPGLVQSVMYSNCR-UHFFFAOYSA-N 231.361 1.989 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@]2(C[C@H]2CO)C1 95742955 CJKAAFNTBCOVOE-CABZTGNLSA-N 227.304 1.626 0 50 BDAA in-vitro C[C@H]1CCN(C(=O)OC(C)(C)C)CC[C@@H]1N 97759034 LXHKJNUHNLXPDI-UWVGGRQHSA-N 228.336 1.981 0 50 BDAA in-vitro CN1CCN(c2cc(C=O)ccc2F)CC1 42684458 LKLSDLACNUEQLH-UHFFFAOYSA-N 222.263 1.390 0 50 BDAA in-vitro COC1(c2noc(-c3cnccn3)n2)CCC1 225600529 HAVXHQMCIFZMGE-UHFFFAOYSA-N 232.243 1.552 0 50 BDAA O=C(O)C1CCC(C(=O)Nc2ccncc2)CC1 111470409 XZINVJBEZJCQFZ-UHFFFAOYSA-N 248.282 1.911 0 50 BDAA O=C(NC[C@H]1CCCO1)OC[C@@H]1CCCO1 225832367 BJLWGFPRUWJSPA-ZJUUUORDSA-N 229.276 1.071 0 50 BDAA CC(C)(CCN1CC[C@@H](C(N)=O)C1)C1CC1 585090624 CCNZJOCNCUEXCC-SNVBAGLBSA-N 224.348 1.620 0 50 BDAA C=CC(=O)NC[C@@H]1CCC2(CCC2)CO1 716336782 XMKKOKQPZVRJKN-JTQLQIEISA-N 209.289 1.638 0 50 BDAA CCOc1ccc(NC(=O)/C=C/C(=O)O)cc1 94128 LMTIUWRMRAZPEN-BQYQJAHWSA-N 235.239 1.665 0 50 BDAA COc1ccc(OCCCC(=O)O)cc1 1694957 WUHMCXAVTAKIAE-UHFFFAOYSA-N 210.229 1.939 0 50 BDAA in-vitro Cc1ccc(CNC(=O)[C@H]2CCCO[C@H]2C)cn1 336538174 AMYHJUPPSDVQQG-AAEUAGOBSA-N 248.326 1.821 0 50 BDAA COC(=O)c1ccccc1CN1CCOCC1 16082595 LOVTXOMBUAEJSN-UHFFFAOYSA-N 235.283 1.305 0 50 BDAA in-vitro CO[C@@H]1CCN(C(=O)OC(C)(C)C)[C@@H]1C(=O)O 141108196 KJHHOIMTQSCHFE-SFYZADRCSA-N 245.275 1.095 0 50 BDAA O[C@@H]1CN[C@H](c2ccc(Br)cc2)C1 143952223 ZSCYVRUHGGJQFC-UWVGGRQHSA-N 242.116 1.844 0 50 BDAA O=C(O)[C@H]1CCCCN1C(=O)C1CCCC1 20285427 BHNIPDIWMSLFOZ-SNVBAGLBSA-N 225.288 1.642 0 50 BDAA in-vitro c1ccc2c(c1)N[C@@]1(CCSC1)n1nnnc1-2 1615056051 TXGMWYYWXWKDFE-NSHDSACASA-N 245.311 1.555 0 50 BDAA CC1(C(=O)N2C[C@@H]3CC[C@]3(N)C2)CC=CC1 1615548026 WDUMMXQJGMYBAC-GWCFXTLKSA-N 220.316 1.292 0 50 BDAA CC(C)(C)OC(=O)NCCC1CNC1 30677727 CSPJUZSNJFANNU-UHFFFAOYSA-N 200.282 1.121 0 50 BDAA in-vitro CCCc1cnc(C)nc1N1CC(C(=O)O)C1 1772705588 UTBSKABEDHSGEO-UHFFFAOYSA-N 235.287 1.258 0 50 BDAA CN(C)S(=O)(=O)Cc1ccc(F)cc1 16577524 HPZLCOKWQNBGTC-UHFFFAOYSA-N 217.265 1.217 0 50 BDAA COC(=O)c1cc(OC)c(OC)cc1N 57545 QQFHCCQSCQBKBG-UHFFFAOYSA-N 211.217 1.073 0 50 BDAA biogenic,in-vitro CC(C)(C)OC(=O)N1[C@@H]2COC[C@H]1C[C@H](O)C2 261508740 WKBWNRUVSJJEAM-MYJAWHEDSA-N 243.303 1.146 0 50 BDAA in-vitro O=C(C[C@H]1C[C@H]2CC[C@H]1C2)NCCn1ccnn1 584908511 XUQDHCKDJDJSCE-SDDRHHMPSA-N 248.330 1.221 0 50 BDAA CCc1[nH]ccc1C(=O)N(C)C[C@@H](C)C(=O)O 909147534 GYYJNJVIPGWMBC-MRVPVSSYSA-N 238.287 1.370 0 50 BDAA CN(C)C(=O)C[C@H]1CC(=O)Nc2ccccc21 929811526 DLRAWCFZFDIYIJ-SECBINFHSA-N 232.283 1.591 0 50 BDAA Cn1nc(C=O)c2c1CCC(F)(F)C2 1857785454 PXXIBAYNFZPCHV-UHFFFAOYSA-N 200.188 1.357 0 50 BDAA COC(=O)CCC(=O)Nc1nccs1 27608 JDWOYXXSBRCZBU-UHFFFAOYSA-N 214.246 1.035 0 50 BDAA NC(=O)c1ccccc1NC(=O)C1CC1 38515 FKWIFUXOIWLKPX-UHFFFAOYSA-N 204.229 1.134 0 50 BDAA COc1cccc(NC(=O)CCC(=O)O)c1 64853 DLSAAWQLSTXCNZ-UHFFFAOYSA-N 223.228 1.499 0 50 BDAA biogenic,in-vitro O=C(COc1ccccc1)NC[C@H]1CCCO1 142922 TZSZZYGHGXEJTC-GFCCVEGCSA-N 235.283 1.361 0 50 BDAA CC(C)COC(=O)N1CCC[C@H]1C(=O)O 260469 HSNCMAULVXJUDZ-QMMMGPOBSA-N 215.249 1.328 0 50 BDAA CN(C)C(=O)[C@@H](O)c1cccc2ccccc12 401248 FGSCQLQPYKOLDJ-ZDUSSCGKSA-N 229.279 1.961 0 50 BDAA C[C@H](CCC(=O)Nc1ccccn1)C(=O)O 802040 OFZQVPDETVJLPQ-MRVPVSSYSA-N 222.244 1.521 0 50 BDAA CCn1cc(C(=O)OC)c(=O)c2ccc(C)nc21 1422698 HAXZNPSPJMKMIQ-UHFFFAOYSA-N 246.266 1.511 0 50 BDAA CC(C)(C)OC(=O)N[C@@H]1CC[C@@H](C(=O)O)C1 1433117 RNJQBGXOSAQQDG-HTQZYQBOSA-N 229.276 1.764 0 50 BDAA in-vitro CNS(=O)(=O)c1c(C)c(C)cc(C)c1C 2655181 JXXRBRJCPVUEKK-UHFFFAOYSA-N 227.329 1.828 0 50 BDAA CC(C)NCC(=O)c1cc(O)cc(O)c1 4825356 KCCKOYJILFTTCR-UHFFFAOYSA-N 209.245 1.279 0 50 BDAA N[C@@H](CO)C(=O)Nc1ccc2ccccc2c1 4899555 JOPLDMLMXHNTAX-LBPRGKRZSA-N 230.267 1.098 0 50 BDAA biogenic,in-vitro CNc1ccc(F)c(C(=O)OC)c1F 307535765 IGWKAYOGIOXFNN-UHFFFAOYSA-N 201.172 1.793 0 50 BDAA Cc1ccccc1CN1C[C@H](C(=O)O)CC1=O 9235636 PURRCQVBQRILJX-LLVKDONJSA-N 233.267 1.428 0 50 BDAA COC(=O)[C@@H]1C(=O)CC(=O)C[C@@H]1c1ccco1 100319614 ULMYPZXHFOQNNK-KCJUWKMLSA-N 236.223 1.084 0 50 BDAA CC[C@H](Oc1cccc(OC)c1)C(N)=O 20451421 VJJUSEVXLSNCAS-JTQLQIEISA-N 209.245 1.338 0 50 BDAA COc1ccc(-c2cn3cccnc3n2)cc1N 4945655 GLWICUZSVZAJCV-UHFFFAOYSA-N 240.266 1.987 0 50 BDAA CC[C@@H](NC(=O)OC(C)(C)C)C(=O)OC 34153155 RFNZPQBRSIZDHQ-SSDOTTSWSA-N 217.265 1.463 0 50 BDAA Nc1cccc(N2C(=O)[C@H]3CCCN3C2=O)c1 36245282 HQXHXMYOAACUOC-SNVBAGLBSA-N 231.255 1.200 0 50 BDAA NC[C@@H]1CCCCN1C(=O)/C=C/c1cccnc1 237845085 ZHSITTGUFHMRJA-YBJDMEARSA-N 245.326 1.435 0 50 BDAA Cc1cc(F)cc(C(=O)N[C@@H]2CC[C@H]2O)c1 335348643 OLUKSMWCINMYKA-GHMZBOCLSA-N 223.247 1.387 0 50 BDAA Cc1noc(C)c1CNC(=O)N1CC(F)C1 335993259 IJZXTOTVVVZQPJ-UHFFFAOYSA-N 227.239 1.155 0 50 BDAA C1C[C@@H]2[C@@H](CO1)CO[C@H]2c1nc(C2CC2)no1 377803535 XOZUMBSKVKVSCB-IVZWLZJFSA-N 236.271 1.671 0 50 BDAA COc1ccc2[nH]c3[nH]nc(C)c3c(=O)c2c1 34144103 ODJKXEJBMRAERV-UHFFFAOYSA-N 229.239 1.721 0 50 BDAA CC[C@@H](NC(=O)c1ccnnc1)c1ccncc1 132074116 CKQOITKLGINUAY-GFCCVEGCSA-N 242.282 1.753 0 50 BDAA CC(C)N(C(=O)C(=O)O)c1ccc(F)cc1 43215005 FFKNXXCOXIZLJD-UHFFFAOYSA-N 225.219 1.652 0 50 BDAA in-vitro Nc1cc(-n2ccnc2)ccc1C(=O)O 42684262 MABIXNJFYSFLOR-UHFFFAOYSA-N 203.201 1.153 0 50 BDAA CC1=C(C)[C@@H](O)N(C[C@H]2CCCCO2)C1=O 334162925 HGDFFUDYHLFFHN-GHMZBOCLSA-N 225.288 1.053 0 50 BDAA C[C@H]1CC/C(=C\C(=O)N2CCC[C@@H]2C(=O)O)C1 269078627 BTOVVNCAUQBAGP-XEFMAMCISA-N 237.299 1.808 0 50 BDAA O=C(C[C@@H]1C=CCC1)N1[C@H]2CC[C@@H]1[C@@H]1CNC[C@@H]12 534591669 YTBODJXIPLPHFJ-RGDJUOJXSA-N 246.354 1.552 0 50 BDAA CN(CCC(C)(C)O)C[C@@H]1CCN(C)C1(C)C 823690491 YLFHIRMBVLELPH-LBPRGKRZSA-N 242.407 1.810 0 50 BDAA C[C@@H]1C[C@H](N[C@@H]2[C@H]3CCO[C@@H]3C2(C)C)CN1C 685939686 SBOGPHNXAYIKSA-MLGHIDQZSA-N 238.375 1.482 0 50 BDAA CCOC(=O)Cc1ccc(Br)cn1 67173012 QFKXJOMCJPISBG-UHFFFAOYSA-N 244.088 1.950 0 50 BDAA in-vitro C=CC(=O)NCc1ccnn1[C@H]1CC1(F)F 1875368065 NVLGZCWHBMEXPN-QMMMGPOBSA-N 227.214 1.265 0 50 BDAA CN(C)C1CC2(CCC(C(=O)O)CC2)C1 1772717559 MEQLARXNVJRKMX-UHFFFAOYSA-N 211.305 1.972 0 50 BDAA Cc1nsc(N[C@@H]2C[C@@H](O)C2(C)C)n1 168300864 KICMLYLDAIIYNV-RNFRBKRXSA-N 213.306 1.418 0 50 BDAA CNC(=O)c1cnc2c(F)cccc2c1 169832985 AWMLULPZLVSRCD-UHFFFAOYSA-N 204.204 1.734 0 50 BDAA CCOc1cc(N2C[C@H](C)[C@H]2C)ncn1 408524184 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HZODFAGBMBZDPQ-UHFFFAOYSA-N 248.238 1.626 0 50 BDAA CCCn1nccc1N=c1cc(C)[nH]c(=NC)[nH]1 2356160556 XXRIAXZCYCIENU-UHFFFAOYSA-N 246.318 1.021 0 50 BDAA CCOC(=O)CNCc1ccc(Cl)cc1 4670122 LDTGTJKHPGIRGV-UHFFFAOYSA-N 227.691 1.993 0 50 BDAA CC(=O)OC[C@@H]1CC=C(C)C[C@H]1C(=O)O 4760385 VNASBZVBLIPEBK-VHSXEESVSA-N 212.245 1.607 0 50 BDAA C[C@@H](NC(=O)CN(C)C)[C@@H]1C[C@H]2CC[C@H]1C2 101757538 PEMJBKCIZAWCAG-RHYQMDGZSA-N 224.348 1.489 0 50 BDAA N[C@@H]1COc2ccc(Br)cc21 8699623 XZTALTPLRPQESS-SSDOTTSWSA-N 214.062 1.841 0 50 BDAA COCCOc1cc(N)c(C(=O)O)cc1OC 9468895 HITVTTWDAMHBTQ-UHFFFAOYSA-N 241.243 1.001 0 50 BDAA CN1CCN(Cc2cccc(O)c2)CC1 22454276 HRICPVVGUFFWSM-UHFFFAOYSA-N 206.289 1.140 0 50 BDAA Cc1ccc(S(=O)(=O)N(C)N=O)cc1 3875532 FFKZOUIEAHOBHW-UHFFFAOYSA-N 214.246 1.297 0 50 BDAA biogenic,in-vitro Cc1ccccc1C(=O)OCCN(C)C 4873444 YKXDWWBCRZEASJ-UHFFFAOYSA-N 207.273 1.713 0 50 BDAA CC(C)(C)OC(=O)N[C@H]1CC[C@@H]1CC(=O)O 259478638 XEJQQXKDTNNNMU-SFYZADRCSA-N 229.276 1.764 0 50 BDAA CC(C)(C)OC(=O)N[C@@H]1CC[C@@H]1CC(=O)O 259478636 XEJQQXKDTNNNMU-HTQZYQBOSA-N 229.276 1.764 0 50 BDAA O=C(O)c1cnn2cc(Br)cnc12 34924676 OKAAFIKHHROVHN-UHFFFAOYSA-N 242.032 1.190 0 50 BDAA C[C@]1(C(=O)NCC(F)F)CCCOC1 335887247 CAQLHUUZICBPGS-VIFPVBQESA-N 207.220 1.184 0 50 BDAA CC[C@@H]1C[C@H]1CNC(=O)c1cnn2cccnc12 452764242 FKZDHVBAFUFTKA-ZJUUUORDSA-N 244.298 1.505 0 50 BDAA CS[C@H](C)C(=O)N1CCC[C@H]1c1ncc[nH]1 241965775 UVOKSSLMPLCHGI-BDAKNGLRSA-N 239.344 1.825 0 50 BDAA CCOC1=NCC(=O)N(C)c2ccccc21 44125370 VJWFDOOXXTXRFT-UHFFFAOYSA-N 218.256 1.446 0 50 BDAA Cc1ccoc1CN(C)C[C@@H](O)COC(C)C 292084472 DTZVNDFVRUENAF-GFCCVEGCSA-N 241.331 1.806 0 50 BDAA CCOC(=O)N(CC(=O)O)Cc1ccco1 147540753 STTIUFGEAKGSBM-UHFFFAOYSA-N 227.216 1.323 0 50 BDAA Cc1cccc(CN2C(=O)OC[C@@H]2CO)c1F 95512381 LGNSUMAFWOGRBO-JTQLQIEISA-N 239.246 1.447 0 50 BDAA OC[C@@]1(CC2CC2)CCCN(Cc2ncc[nH]2)C1 91665469 HRWKQKJEMZLMQS-CQSZACIVSA-N 249.358 1.784 0 50 BDAA c1c[nH]c([C@@H]2CCCN(C3CCOCC3)C2)n1 352344976 IFQIBCBNYCOWCF-LLVKDONJSA-N 235.331 1.768 0 50 BDAA O[C@@H]1COCc2cc(Br)cnc21 261506755 ASKZTCPOHSSXIZ-SSDOTTSWSA-N 230.061 1.408 0 50 BDAA CN(C)C1(CNC(=O)c2cncnc2)CCCC1 273603353 GLVQPRBLTBVPNV-UHFFFAOYSA-N 248.330 1.081 0 50 BDAA Cc1cc(CN(C)CC2(CO)CCC2)n[nH]1 670442801 BWKPRUSWFDQOKX-UHFFFAOYSA-N 223.320 1.313 0 50 BDAA CC(C)C[C@@H](N)c1cnc(C(=O)O)nc1 675069633 JNKMTYQGMHIVEG-MRVPVSSYSA-N 209.249 1.221 0 50 BDAA C[C@@H]1C[C@@H]1c1nc(-c2ccc(N)nc2)no1 874435273 QBUFWJZDUZPIHD-SVRRBLITSA-N 216.244 1.837 0 50 BDAA COc1cc(OC)c2cc(C(=O)O)[nH]c2n1 1875344799 NBVFVDRMUMHBEN-UHFFFAOYSA-N 222.200 1.278 0 50 BDAA Cc1c(Br)ncc2nccn12 71788845 KGAOBYKDDNHGLI-UHFFFAOYSA-N 212.050 1.800 0 50 BDAA in-vitro O=C1NC[C@@H](C(F)(F)F)C[C@H]1C(F)(F)F 1772716936 HVDBZWUDVGTWNM-IUYQGCFVSA-N 235.127 1.863 0 50 BDAA O=c1ccc(-c2c[nH]c3ccccc23)n[nH]1 36647259 WPMSMVYLWGVWJB-UHFFFAOYSA-N 211.224 1.918 0 50 BDAA C=CC(=O)N1C[C@@](C)(CO)Oc2ccccc21 1776004927 SAYKFRMOROARPT-ZDUSSCGKSA-N 233.267 1.349 0 50 BDAA Cc1cc(CN[C@H](C(=O)O)C(C)C)cc(C)n1 1594304269 UUVTWVWAZHTFGR-LBPRGKRZSA-N 236.315 1.897 0 50 BDAA Cc1cc(COC(=O)c2ccncc2)nc(C)n1 170594655 KHHRBJCLLUCQLQ-UHFFFAOYSA-N 243.266 1.845 0 50 BDAA COCCC(C)(C)NC(=O)CC[C@H](C)OC 170593869 KTGDKSGQPBSQQW-JTQLQIEISA-N 231.336 1.733 0 50 BDAA Cc1nc(=NCCc2c(C)n[nH]c2C)s[nH]1 408522377 IDANROAVOIEBPY-UHFFFAOYSA-N 237.332 1.263 0 50 BDAA CCOCCN[C@H](C)c1cc2n(n1)CCC2 414072351 MKHSOIZRWLGIEN-SNVBAGLBSA-N 223.320 1.516 0 50 BDAA CCN(C)C(=O)CC1C[C@@H]2CC[C@H](C1)N2 86573134 LNEZLBSXDISBOE-FGWVZKOKSA-N 210.321 1.385 0 50 BDAA CCC(=O)Oc1cccc(-c2ncn(C)n2)c1 189732517 DMBLJUJJMPVCLW-UHFFFAOYSA-N 231.255 1.798 0 50 BDAA CCN(CCCC(=O)O)C[C@H]1CCN(CC)C1 1529091062 NKECBMQLWXBBHS-GFCCVEGCSA-N 242.363 1.515 0 50 BDAA O=C(O)[C@@H]1CS[C@H](c2ccc(O)cc2)N1 85490 TWPYJYQNZHPNGQ-DTWKUNHWSA-N 225.269 1.180 0 50 BDAA biogenic,in-vitro CCCCn1nnc2cc(C(=O)O)ccc21 13681549 XJQNSWOCRCXWHF-UHFFFAOYSA-N 219.244 1.930 0 50 BDAA in-vitro O=C(O)c1cn2cc(C(F)(F)F)ncc2n1 146207330 WPVWVKPPONZTDT-UHFFFAOYSA-N 231.133 1.446 0 50 BDAA CC(C)[C@@H](CNc1nccc(N)n1)N1CCCC1 1529195380 KNYMQVIJAYAQKF-LLVKDONJSA-N 249.362 1.591 0 50 BDAA Cn1c(CO)nc2c(Br)cccc21 32915058 RFVPSSTUGWUKOA-UHFFFAOYSA-N 241.088 1.828 0 50 BDAA in-vitro O=C1CC2(CCNCC2)Oc2cc(O)ccc21 35287462 MJLFPCOLHBPYIS-UHFFFAOYSA-N 233.267 1.480 0 50 BDAA in-vitro C[C@@H](C(=O)N1CCN2C[C@@H](F)C[C@H]2C1)C1CC1 1636206595 RQJUBMSXLHJAMR-USWWRNFRSA-N 240.322 1.287 0 50 BDAA CN(C)C(=O)c1coc(COc2ccccc2)n1 12385700 XNNLCLKXTOUIDR-UHFFFAOYSA-N 246.266 1.955 0 50 BDAA CCOc1ccc(C(=O)Nc2nc[nH]n2)cc1 13118654 FGHSFLDSNPNENM-UHFFFAOYSA-N 232.243 1.456 0 50 BDAA Cc1noc(C)c1C(=O)Nc1nncs1 13329632 ODACIVZCLDQKEE-UHFFFAOYSA-N 224.245 1.395 0 50 BDAA CCC(=O)N(C)c1c(F)cccc1C(=O)O 16623021 MDWURVKSCURTTF-UHFFFAOYSA-N 225.219 1.897 0 50 BDAA C[C@H]1CN(C[C@@H]2CCCCN2)C[C@@H](C)O1 19505431 SKVPDLVFYFCTFR-TUAOUCFPSA-N 212.337 1.238 0 50 BDAA CC[C@H](C)N(C)C[C@@H]1CC(=O)N(CC)C1 200584363 NSLXZJVCPZPVEN-QWRGUYRKSA-N 212.337 1.585 0 50 BDAA Fc1ccc(-c2[nH]nc3c2CNCC3)cc1 12114189 VCEDOGBTSALKRD-UHFFFAOYSA-N 217.247 1.862 0 50 BDAA in-vitro CCOc1ccccc1[C@H](N)CC(=O)OC 19784024 CTYYUTQJPDWHDO-SNVBAGLBSA-N 223.272 1.648 0 50 BDAA in-vitro CN(C[C@@H]1CCOC1)C(=O)[C@@H](N)c1ccccc1 225485164 RYWXNYHJXBDBFY-AAEUAGOBSA-N 248.326 1.181 0 50 BDAA COc1ccc(-c2cccnc2N)c(OC)n1 426526835 GPPVQEBIBKJJTP-UHFFFAOYSA-N 231.255 1.743 0 50 BDAA CNC1CC(C(=O)NCC[C@H]2CCCCO2)C1 693544264 JFPHFAZQBPFXMJ-HTAVTVPLSA-N 240.347 1.060 0 50 BDAA Cc1cnc(CN2C[C@@H]3CCC[C@]3(N)C2)nc1 903769552 JDDXAAPQQXNIJG-AAEUAGOBSA-N 232.331 1.098 0 50 BDAA Cc1ocnc1C(=O)N1CCN(C2CC2)C[C@@H]1C 1611461590 UZSFMRHZKKZDDI-VIFPVBQESA-N 249.314 1.292 0 50 BDAA C[C@@H]1CN1C(=O)c1cccc(C(=O)N2C[C@H]2C)c1 5735797 PQJYXFVJBSRUPG-DCYIXLHKSA-N 244.294 1.375 0 50 BDAA Ic1ccccn1 404222 CCZWSTFVHJPCEM-UHFFFAOYSA-N 204.998 1.686 0 50 BDAA N=C(N)Nc1nc2cc(Cl)ccc2[nH]1 408378 IFYPQHGXCVZZMW-UHFFFAOYSA-N 209.640 1.522 0 50 BDAA NC(=O)CCN1CCCC[C@@H]1c1cccnc1 460033 NRMHXNXTBHZFPV-GFCCVEGCSA-N 233.315 1.484 0 50 BDAA biogenic CCOC(=O)Cn1c(=O)oc2ccc(C)cc21 2489092 DIIXTIKZEOGSPV-UHFFFAOYSA-N 235.239 1.466 0 50 BDAA O=C1CC[C@@H](CO)N1Cc1ccccc1 2569605 OECBQTBLDLREAV-NSHDSACASA-N 205.257 1.170 0 50 BDAA in-vitro C[C@H]1CC(=O)CC2=C(C(=O)OC2)[C@@H]2C[C@H]12 101141444 FMKCNNYREKKAMN-WQGWLQIFSA-N 206.241 1.475 0 50 BDAA C[C@H]1C(O)=CC(=O)N1C(=O)OC(C)(C)C 71863755 STOXJZVUXFUVOA-LURJTMIESA-N 213.233 1.594 0 50 BDAA in-vitro COC(=O)c1cc2ccccc2nc1N 39085159 HNHHIMBAUQQIJW-UHFFFAOYSA-N 202.213 1.604 0 50 BDAA CNC(=O)C[C@H](N)c1c(F)cccc1Cl 38526339 WJIHCGUHCBAXFN-QMMMGPOBSA-N 230.670 1.615 0 50 BDAA CCO/C=C/C(=O)N[C@H]1CCCSC1 493174181 XEZUQABUBKURGK-CYNONHLPSA-N 215.318 1.548 0 50 BDAA CC[C@@H](C)N(C)CCNC(=O)[C@H]1CCCO1 245399687 WXMKMTAOMOUXOG-GHMZBOCLSA-N 228.336 1.012 0 50 BDAA CN(Cc1cccnc1)C(=O)[C@]1(C)C[C@@H]1F 335070654 SNTHTOZPAZVMDD-CMPLNLGQSA-N 222.263 1.788 0 50 BDAA CC[C@H](C[C@H](C)CO)NC(=O)CC(C)(F)F 239352047 AAXNDAVRBLZDEY-DTWKUNHWSA-N 237.290 1.945 0 50 BDAA CC1=C(C(=O)N2CC[C@@H](C(=O)O)[C@@H]2C)CCC1 263216666 PSMHPFMWZPBVJO-GXSJLCMTSA-N 237.299 1.808 0 50 BDAA [CH2]OC[C@@]1(N)CCN(C(=O)OC(C)(C)C)C1 328579058 LZQHELODUJWKPI-LLVKDONJSA-N 229.300 1.133 0 50 BDAA O[C@H]1COc2cc(Br)ccc21 87015873 ZMWRKNZWBKCAPA-ZETCQYMHSA-N 215.046 1.875 0 50 BDAA COC(=O)c1nnc(-c2ccc(F)cn2)o1 130019028 FHIKIYBCJNOCCH-UHFFFAOYSA-N 223.163 1.057 0 50 BDAA Cc1cnc([C@@H](C)NC(=O)C2(C(=O)O)CC2)o1 226614105 QJIKUTPVKFZTKJ-SSDOTTSWSA-N 238.243 1.025 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H](CN)C(F)(F)C1 220674705 LJBSWTXFLVTCDQ-ZETCQYMHSA-N 236.262 1.447 0 50 BDAA CC(=O)N(C)c1ccc(OCC(=O)O)cc1 40545156 GILFRTWWXJPVJS-UHFFFAOYSA-N 223.228 1.133 0 50 BDAA O=C1OC[C@H](COCC(F)(F)C(F)F)O1 90557397 QGDPMSPKJHCTMF-BYPYZUCNSA-N 232.129 1.439 0 50 BDAA CC(C)(C)OC(=O)NC12CC(CN)(C1)C2 238122504 UFBJOKMOUWUJNE-UHFFFAOYSA-N 212.293 1.393 0 50 BDAA CCc1cc(N2C[C@@H](C)[C@](O)(C3CC3)C2)ncn1 91679146 KALJLMVKKVFWIC-YGRLFVJLSA-N 247.342 1.636 0 50 BDAA CCc1cc(CCC(N)=O)nc(N2CCCC2)n1 91547495 BWUPFSPJUCLXQE-UHFFFAOYSA-N 248.330 1.057 0 50 BDAA CC(C)n1cc(NC(=O)C23CC2C3)nn1 2325898005 PJBQYZVTHRRYQF-UHFFFAOYSA-N 206.249 1.208 0 50 BDAA O=C1Nc2ccc(F)cc2C2(CNC2)O1 261508449 SONRVANAEBUVIT-UHFFFAOYSA-N 208.192 1.186 0 50 BDAA O=C(O)[C@@H]1CCCN1C(=O)C=C(C1CC1)C1CC1 269199539 QWBPDPMUQICTBN-LBPRGKRZSA-N 249.310 1.808 0 50 BDAA CCc1c(Cl)nc2ccccn2c1=O 725243983 CGEPRWHANPMHNC-UHFFFAOYSA-N 208.648 1.910 0 50 BDAA CNC(=O)[C@H](c1ccc(C)cc1)N(C)C 823813503 KXEOZQJHSVQDQE-NSHDSACASA-N 206.289 1.344 0 50 BDAA CC1CCC(N)(CNC(=O)NC(C)(C)C)CC1 725255139 UJXMUBMQTZKRKV-UHFFFAOYSA-N 241.379 1.992 0 50 BDAA CCc1n[nH]cc1N1CCC[C@@H](C(=O)OC)C1 725263884 UXSUAZHWOQPKJE-SECBINFHSA-N 237.303 1.362 0 50 BDAA C[C@@H]1C[C@H](N[C@@H]2[C@@H]3CCO[C@H]3C2(C)C)CN1C 685939685 SBOGPHNXAYIKSA-KSSYENDESA-N 238.375 1.482 0 50 BDAA Cc1cc2c[nH]nc2cc1[C@@H]1CNCC[C@H]1N 757214389 SEBDDRRLCRPNDR-NWDGAFQWSA-N 230.315 1.276 0 50 BDAA COc1nnc(CSc2ncccn2)s1 1775988433 NRWKCLHVZFLYCF-UHFFFAOYSA-N 240.313 1.629 0 50 BDAA C=CC(=O)Nc1cnn(CC(F)(F)F)c1 1336675343 DRJYCXFGVUEFCY-UHFFFAOYSA-N 219.166 1.570 0 50 BDAA C[C@H](C(=O)N1CCCC1)N(C)C[C@H]1CCCO1 248096804 GSPGUBOSBNAXOX-VXGBXAGGSA-N 240.347 1.108 0 50 BDAA Cc1cc(C)nc(N2C[C@@H](O)C(C)(C)C2)n1 279565630 UKHACEQXOGVZCJ-SNVBAGLBSA-N 221.304 1.301 0 50 BDAA COC(C)(C)C(=O)Nc1cc(C(=O)O)cs1 191383803 BXNSVUFZJUUXPW-UHFFFAOYSA-N 243.284 1.810 0 50 BDAA Cn1cccc1C(=O)NCC(C)(C)n1cccn1 585131530 YGQYQQFQFPMXSR-UHFFFAOYSA-N 246.314 1.387 0 50 BDAA NC(=O)c1ccccc1OC(F)(F)F 167146 XXTXDVUAHROLBN-UHFFFAOYSA-N 205.135 1.684 0 50 BDAA in-vitro CCOC(=O)CNC(=O)/C=C/c1ccc(C)cc1 2745231 GVMIONPIKAQCDQ-CMDGGOBGSA-N 247.294 1.688 0 50 BDAA Cc1ccc(C(=O)NCc2ccncc2)o1 5935879 LRRCITQSSFYKHT-UHFFFAOYSA-N 216.240 1.913 0 50 BDAA CN(C)c1cc(-c2ccc(C(=O)O)s2)ncn1 215147859 MBYVGVWVCVYVAA-UHFFFAOYSA-N 249.295 1.969 0 50 BDAA COc1ccc([S@](=O)O)cc1Cl 12416497 HVWWAWQBQGPBQM-UHFFFAOYSA-N 206.650 1.929 0 50 BDAA Cc1ccc([C@H](C)NC(=O)c2ncc[nH]2)cn1 1857687253 NBKUFYZDZQSNGF-VIFPVBQESA-N 230.271 1.604 0 50 BDAA COC[C@H](C)NS(=O)(=O)c1ccc(F)cc1 30987 SVTHKWKUSBAFAX-QMMMGPOBSA-N 247.291 1.139 0 50 BDAA Brc1ccc(-c2nnn[nH]2)s1 2572632 GJHHXCMGAACACG-UHFFFAOYSA-N 231.078 1.691 0 50 BDAA in-vitro CC(C)(C)OC(=O)NC[C@@H]1CCCN1 2512969 DPJPFGHHTJLWQQ-QMMMGPOBSA-N 200.282 1.263 0 50 BDAA in-vitro CCCCNC(=O)N1CCN(CC)CC1 6729685 PVOUZBFEGRIUBH-UHFFFAOYSA-N 213.325 1.134 0 50 BDAA c1ccc(CNC2=NCCN2CC2CC2)cc1 1775993145 BDOASNHBYCHDIZ-UHFFFAOYSA-N 229.327 1.858 0 50 BDAA CNc1ccc(NC(=O)[C@@H]2CCCOC2)cn1 262212157 LTQGWXNLUVZJFZ-SECBINFHSA-N 235.287 1.488 0 50 BDAA CN(C)CCc1c[nH]c2ccc(O)cc12 1070 VTTONGPRPXSUTJ-UHFFFAOYSA-N 204.273 1.978 0 50 BDAA endogenous,in-man COc1cc(C)c(CN2CC[C@@H](O)C2)cc1C 214040 GOLWIWIIZRUNGT-CYBMUJFWSA-N 235.327 1.879 0 50 BDAA Cc1cc(=O)n2cc(Br)ccc2n1 224870 YMILBJHMMPRLHY-UHFFFAOYSA-N 239.072 1.765 0 50 BDAA Cc1ccc(NS(=O)(=O)N(C)C)cc1C 373333 XAVYSKKGDRLHEH-UHFFFAOYSA-N 228.317 1.522 0 50 BDAA Cc1cc(=O)oc2c(C)c(OCC(N)=O)ccc12 383199 CEAIHDNWUCTJFW-UHFFFAOYSA-N 247.250 1.274 0 50 BDAA O=S(=O)(Nc1nncs1)c1ccccc1 438614 CQVBWAMMROBBPU-UHFFFAOYSA-N 241.297 1.339 0 50 BDAA CCC[C@@H](CC(=O)OCC)OC(C)=O 2569300 UYBMIHNGXIOMAW-VIFPVBQESA-N 202.250 1.671 0 50 BDAA CCN(CC)C(=O)C(=O)Nc1ccc(C)cc1 2960083 VSDFUZGWCXRCLJ-UHFFFAOYSA-N 234.299 1.802 0 50 BDAA CN(C)C[C@@H](O)[C@@H]1CCOC(C)(C)C1 4697677 JIWIONXENNGZDF-NXEZZACHSA-N 201.310 1.114 0 50 BDAA biogenic O=C1CN(Cc2ccc(F)cc2Cl)CCN1 9607246 ZJPVXAPFWYKFCU-UHFFFAOYSA-N 242.681 1.411 0 50 BDAA CCNC(=O)c1cc(Br)ccc1N 60249355 RZDRQADIBBTXIB-UHFFFAOYSA-N 243.104 1.781 0 50 BDAA O=C(O)C12CNCC(c3ccccc3)(C1)C2 1857783360 GTSZKGWZYADHHF-UHFFFAOYSA-N 217.268 1.392 0 50 BDAA NC(=O)NOCc1c(F)cccc1Cl 1398292 NNFUZZPVLAZYBA-UHFFFAOYSA-N 218.615 1.579 0 50 BDAA CC(C)N(CC(=N)O)C[C@@H]1CCCN1C 328599669 SUGSVKWGXYRJGW-JTQLQIEISA-N 213.325 1.326 0 50 BDAA Fc1ccc(OC[C@@H]2CNCCO2)c(Cl)c1 70834071 OHTCFMKHEAYBKN-VIFPVBQESA-N 245.681 1.846 0 50 BDAA COc1cccc([C@@H]2OC(=O)NC2=O)c1OC 27872729 VQPAZJCWUISDIP-VIFPVBQESA-N 237.211 1.011 0 50 BDAA NC[C@H]1CCCN1C(=O)C[C@@H](N)c1ccccc1 238038279 FVJRGVZTHWKIQJ-CHWSQXEVSA-N 247.342 1.026 0 50 BDAA O=C(OCc1ccccc1)N1CCCN1 35822731 PKOQSEJQFOHVPB-UHFFFAOYSA-N 206.245 1.534 0 50 BDAA C[C@@H]1C[C@@H](C)CN(C(=O)c2csc(O)n2)C1 335379542 FWQFTQFXQNVLDD-HTQZYQBOSA-N 240.328 1.967 0 50 BDAA CCC[C@@H]1CCC[C@@H]1C(=O)N[C@@H](CO)COC 451353978 LRKDSBNURYPTOW-WOPDTQHZSA-N 243.347 1.326 0 50 BDAA OCCCn1ccnc1-c1ccccn1 71589412 ICMNMWNPTKPYES-UHFFFAOYSA-N 203.245 1.328 0 50 BDAA CC(C)n1nccc1C(=O)N[C@H]1C[C@@H]2OCC[C@H]12 220521512 AFKKPBKMQAVZQX-SCVCMEIPSA-N 249.314 1.371 0 50 BDAA C/C(=C\c1ccccc1)CN1CC[C@@H](C(N)=O)C1 179499832 KCEHZIMSQLELNY-BRADTZPFSA-N 244.338 1.897 0 50 BDAA CN(C)c1ccc(-c2n[nH]c(C3CC3)n2)cn1 426398011 FQKGJNSFDKFQNL-UHFFFAOYSA-N 229.287 1.810 0 50 BDAA [O-][n+]1cccc2cc(C(F)(F)F)[nH]c21 238587260 JZLWLSAOPKLBHQ-UHFFFAOYSA-N 202.135 1.820 0 50 BDAA OCC[C@H]1[C@@H]2C=C[C@H]3[C@@H](CCO)[C@@H]4C=C[C@H]1[C@H]4[C@@H]23 247766109 KXACOQZUVIVRIM-XZDWHSDYSA-N 246.350 1.848 0 50 BDAA CC[C@@H]1COCCN1C(=O)[C@@H]1[C@H]2CCC[C@H]21 246444838 LABODVLLALSGPX-WYUUTHIRSA-N 223.316 1.670 0 50 BDAA COC(=O)[C@@H]1CC[C@H](Cc2ccccc2)[C@H]1O 257359175 YVWLPSUNFNAMMJ-JHJVBQTASA-N 234.295 1.789 0 50 BDAA O=C(NCc1ccc(O)c(F)c1)N1CCC1 163658538 YYYFZLFEDDRHAS-UHFFFAOYSA-N 224.235 1.447 0 50 BDAA CN1CC[C@H]2CC[C@@H](C1)N2C(=O)C1CC=CC1 670472318 CYJBBGAOIAQYJA-OLZOCXBDSA-N 234.343 1.648 0 50 BDAA C=CC(=O)NCC(C)(C)c1ccc(C)cn1 1346091592 YKXRIDYMYXSPOQ-UHFFFAOYSA-N 218.300 1.970 0 50 BDAA C=CC(=O)N1CCO[C@@H](c2ccccc2OC)C1 1356521804 YILNWWDPKQYYGP-CYBMUJFWSA-N 247.294 1.781 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@@H]2CCN[C@H]2C1 83050240 WWVFPVXAOTXXOG-UWVGGRQHSA-N 226.320 1.605 0 50 BDAA in-vitro c1ccc(-c2n[nH]c([C@H]3CCCNC3)n2)cc1 42013515 YZRMJEUPVCOVSO-NSHDSACASA-N 228.299 1.939 0 50 BDAA in-vitro O=C(N[C@H]1CCCNC1)c1ccc(Cl)nc1 170676272 FGCKIDPVYDGAAP-VIFPVBQESA-N 239.706 1.217 0 50 BDAA COc1ncccc1Cn1cnc(C)c(C)c1=O 188250005 YHQDZAUWFTXZAP-UHFFFAOYSA-N 245.282 1.312 0 50 BDAA Clc1cnc2c(Br)n[nH]c2n1 307248119 AOMMRMHDIAXYNB-UHFFFAOYSA-N 233.456 1.769 0 50 BDAA NCC(=O)Nc1ccc(Br)cc1 3865132 AXRMYSHRBDXGGO-UHFFFAOYSA-N 229.077 1.346 0 50 BDAA in-vitro Cc1ccc(Cl)cc1NC(=S)NN 13658947 MNHFCGWLGJWPMN-UHFFFAOYSA-N 215.709 1.809 0 50 BDAA in-vitro NC(=O)c1cc(N)c(Cl)cc1Cl 148352324 APRTXLXKTLCGKJ-UHFFFAOYSA-N 205.044 1.675 0 50 BDAA in-vitro COc1c(O)cc2oc(=O)ccc2c1OC 14776047 DVBPETFXQYSHLJ-UHFFFAOYSA-N 222.196 1.516 0 50 BDAA biogenic,in-vitro O=c1c2[nH]ccc2ncn1C[C@@H]1CCCCO1 1857672788 HYJBCBZRLAKQMK-VIFPVBQESA-N 233.271 1.294 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@@]2(CCNC2)C1 2511742 HPPARSNAMZJAPZ-GFCCVEGCSA-N 226.320 1.607 0 50 BDAA in-vitro O=C(O)CCc1nnc(-c2ccccc2)o1 4218189 CUYMDSTYUZAYFH-UHFFFAOYSA-N 218.212 1.754 0 50 BDAA in-vitro CC(C)(C)OC(=O)N[C@H]1C[C@@H]2C[C@@H](CN2)C1 1857779951 HDVSCPQXGLYSFG-KXUCPTDWSA-N 226.320 1.652 0 50 BDAA N=[S@@]1(=O)CCN[C@H](c2ccccc2)C1 1857783687 QMBRJYADTBMOBS-IINYFYTJSA-N 210.302 1.378 0 50 BDAA CCc1ncnc(N[C@H]2CC[S@](=O)C2)c1F 309621368 FIIGWAVBUPRHEU-GYKQLYQFSA-N 243.307 1.111 0 50 BDAA CCCOC[C@H]1CCN(C(=O)c2cn[nH]c2)C1 584891199 XGRJIKOOSJLMJE-JTQLQIEISA-N 237.303 1.298 0 50 BDAA Nc1nncn1C(=O)CCc1ccccc1 299069 MTYQVQHJEWYQKW-UHFFFAOYSA-N 216.244 1.133 0 50 BDAA COc1ccc(S(=O)(=O)NC2CC2)cc1C 479692 YAQGWQZOWQWQHE-UHFFFAOYSA-N 241.312 1.444 0 50 BDAA C[C@@H]1CC[C@@H](N2CCC(C(N)=O)CC2)C1 757194 UIRHXVCMGIHNGY-MWLCHTKSSA-N 210.321 1.372 0 50 BDAA O=C1CSC(=O)N1c1cccc(O)c1 1017762 RFFHYSNSXNZTOJ-UHFFFAOYSA-N 209.226 1.592 0 50 BDAA COc1ccc2cccc3c(=O)c(=O)c1c23 2902147 BGCFKMKBKIBZNU-UHFFFAOYSA-N 212.204 1.598 0 50 BDAA CC(=O)N1CCC(C(=O)Nc2ccccc2)CC1 6731306 SYCASPMJOTYRHX-UHFFFAOYSA-N 246.310 1.884 0 50 BDAA CC1(C)[C@H](NC2CCC(O)CC2)[C@H]2CCO[C@H]21 227061291 TVXCGIPTSKSCQM-RKJHCZSYSA-N 239.359 1.693 0 50 BDAA Cc1cc(C)c(-n2c(C)cc(=O)[nH]c2=O)c(C)c1 9024556 VFFSVHHEASGAMX-UHFFFAOYSA-N 244.294 1.759 0 50 BDAA CSc1nc2nc(C)c(C(C)=O)c(C)n2n1 9341509 PFIRWFFZLNLOMB-UHFFFAOYSA-N 236.300 1.666 0 50 BDAA CC[C@H](C)NS(=O)(=O)N1CCCC[C@H]1C 248169224 QNVLCBYXTGKHKO-VHSXEESVSA-N 234.365 1.494 0 50 BDAA O=C(Nc1cccc(F)c1)C1=NCCCN1 170621786 FYZPYCCWAYIBSM-UHFFFAOYSA-N 221.235 1.156 0 50 BDAA C=CC(=O)NC[C@H]1CSCCS1 135377933 LTKHLAPRBRMWPK-ZETCQYMHSA-N 203.332 1.137 0 50 BDAA CC(C)Cc1cc(CN[C@@H](C)CO)no1 65456190 UNLXAXQFKZPSKW-VIFPVBQESA-N 212.293 1.344 0 50 BDAA c1cnc(-c2nc(Cn3cnnc3)cs2)cn1 65372582 ZKCFBDRPUSVBKD-UHFFFAOYSA-N 244.283 1.240 0 50 BDAA Cc1ccnc(-c2cccc3c2O[C@@H](CN)C3)n1 67947776 UAHUYPCJJOBOMQ-LLVKDONJSA-N 241.294 1.714 0 50 BDAA Cc1nc(N2C[C@@H](C)[C@H](C(=O)O)C2)ccc1C#N 328341715 AHUYEZZSIHIPTA-LDYMZIIASA-N 245.282 1.419 0 50 BDAA CCOC(=O)Cc1cn2nc(Cl)ccc2n1 35016051 JYTJVWAXYXJKNF-UHFFFAOYSA-N 239.662 1.488 0 50 BDAA NCc1ccc(OC2COC2)c(C(F)(F)F)c1 71792149 OEDRYPAHSXKING-UHFFFAOYSA-N 247.216 1.942 0 50 BDAA C[C@@H](Oc1ccccc1-c1cncnc1)C(N)=O 32576616 SRLBDHFHDREYDW-SECBINFHSA-N 243.266 1.396 0 50 BDAA Cc1cc(=NC(=O)[C@H]2CCCO[C@H]2C)[nH]nc1C 362437698 OJKUDCVDADQMQA-QWRGUYRKSA-N 249.314 1.269 0 50 BDAA C[C@H](NC(=O)c1cncn1C)C(C)(F)F 334634985 RIZGLRSEFMRFLU-LURJTMIESA-N 217.219 1.194 0 50 BDAA CC(C)CCO[C@H]1CCN(CCCC(=O)O)C1 175595237 BVIVJVZHTQWXEO-LBPRGKRZSA-N 243.347 1.988 0 50 BDAA CNC(=O)N1CC[C@@]2(C)[C@H](C1)C2(F)F 335841910 OZAMMISJGWSVMX-XPUUQOCRSA-N 204.220 1.303 0 50 BDAA COC(=O)c1cnc(C)cc1Br 40448789 FMJSNBQBECMUBY-UHFFFAOYSA-N 230.061 1.939 0 50 BDAA Cc1nccn1[C@@H](C)C(=O)N(C)Cc1ccon1 426442913 KXWLVUMVCRLEKP-VIFPVBQESA-N 248.286 1.399 0 50 BDAA N[C@H]1CN(Cc2ccco2)C[C@@H]1C1CC1 91690126 SGJBIAMEKJDJLO-NEPJUHHUSA-N 206.289 1.449 0 50 BDAA C[C@H]1[C@H](O)CCCN1C(=O)CC(C)(F)F 335472540 HXGVXBQUGWSFAC-JGVFFNPUSA-N 221.247 1.404 0 50 BDAA CCCO[C@H](C)CNc1nc(N)nc(C)c1C 91487097 SGFBJSRGSXYHQE-MRVPVSSYSA-N 238.335 1.903 0 50 BDAA c1cc(Cc2nc([C@@H]3CCOC3)no2)co1 299746996 BTTVKYSXEFCJEM-SECBINFHSA-N 220.228 1.757 0 50 BDAA CCn1nc(C(=O)O)c(Br)c1C 259380225 RCQUVIHWYWSLJR-UHFFFAOYSA-N 233.065 1.672 0 50 BDAA CCOC(=O)c1cnc2ccc(O)nc2c1 259928310 ARFCWBOBRYCLEH-UHFFFAOYSA-N 218.212 1.512 0 50 BDAA CCO[C@H](C)C(=O)NCc1nnc(CC)s1 292229057 MVMBTOHOQSQBMY-SSDOTTSWSA-N 243.332 1.142 0 50 BDAA Cn1ncc(CNC(=O)OC(C)(C)C)c1C=O 669371568 HEHUOZPEUHEWNV-UHFFFAOYSA-N 239.275 1.257 0 50 BDAA O=Cc1ccccc1-c1cnc(C(=O)O)nc1 675070404 XMJWCMNHVQUDMT-UHFFFAOYSA-N 228.207 1.654 0 50 BDAA OC[C@@]1(Cc2ccccc2)CCCNC1 67946958 QFOBMHWTGVMOKP-CYBMUJFWSA-N 205.301 1.591 0 50 BDAA in-vitro O=C1NC[C@H](COc2cccc(Cl)c2)O1 70245388 HKRZKXPHRPQKES-SECBINFHSA-N 227.647 1.827 0 50 BDAA CCOCCCC(=O)N(CC)CC(OC)OC 952994824 VDQOCDRXHJTYDQ-UHFFFAOYSA-N 247.335 1.271 0 50 BDAA CCn1ncc(NC(=O)[C@@H]2CCCO2)c1C 874816999 RATHFHWENQBELJ-JTQLQIEISA-N 223.276 1.329 0 50 BDAA COC(=O)[C@@H](N)c1cccc(-c2ccncc2)c1 1772718148 UCLFBOHCNPWRPP-ZDUSSCGKSA-N 242.278 1.921 0 50 BDAA CCc1csc(N[C@@H]2CC[C@@H](O)[C@@H](O)C2)n1 896968345 CCYZZNZOPNZWTN-BBBLOLIVSA-N 242.344 1.392 0 50 BDAA Cc1c(CN)oc2ccc(C(=O)O)cc12 1775955131 WAZGKUZXMLWRAX-UHFFFAOYSA-N 205.213 1.898 0 50 BDAA O=C(NCc1cn(C2CC2)nn1)c1ccccc1 899712695 BGDGXDUKTFLORZ-UHFFFAOYSA-N 242.282 1.543 0 50 BDAA CC(=O)Nc1ncc(Br)cn1 38537751 LKFUSWVVQGECDI-UHFFFAOYSA-N 216.038 1.198 0 50 BDAA in-vitro COC(=O)c1ccc2nc(C(=O)O)ccc2c1 200681901 JIRLUOMEOOQWFJ-UHFFFAOYSA-N 231.207 1.720 0 50 BDAA Cn1cc(CCNC2CCCCC2)nn1 585089133 AOHRHHIYYMWZKX-UHFFFAOYSA-N 208.309 1.280 0 50 BDAA Cc1cc(C)n(C[C@H](C)N(C)Cc2cc[nH]n2)n1 1506417522 MQQGNMKDNGDTOE-LBPRGKRZSA-N 247.346 1.744 0 50 BDAA CC[C@](C)(CN)C(=O)Nc1ccc2[nH]ncc2c1 211225261 RBJVEMTYDVPPDV-CYBMUJFWSA-N 246.314 1.876 0 50 BDAA N=C(NC(=O)OCc1ccccc1)n1cccn1 392034 BXUMISWXFKCEIA-UHFFFAOYSA-N 244.254 1.592 0 50 BDAA in-vitro NC[C@H](O)c1ccc(Cl)c(Cl)c1 2038544 KAFHLYIMFOUYGL-QMMMGPOBSA-N 206.072 1.986 0 50 BDAA in-vitro Cc1cc(=O)cc(C(=O)NC[C@@H]2CC2(F)F)o1 1857689568 SMTNGJBLHZAFAL-ZETCQYMHSA-N 243.209 1.333 0 50 BDAA COC(CNC(=O)Nc1cccc(C)c1)OC 6860357 SGKQGKXXDCWXMC-UHFFFAOYSA-N 238.287 1.735 0 50 BDAA Fc1cncc(-c2cnc3ncccn23)c1 1875290362 XIWGKLJAGCLEIW-UHFFFAOYSA-N 214.203 1.930 0 50 BDAA COc1ccc(-c2cc(CO)no2)cc1 25756896 FZOLFKJKTKFVPO-UHFFFAOYSA-N 205.213 1.843 0 50 BDAA in-vitro Cc1ccc(-n2nnnc2CSC(=N)N)cc1 34927041 SWKHSQJFFPSUPX-UHFFFAOYSA-N 248.315 1.097 0 50 BDAA in-vitro CNCc1cccc(Oc2ncccn2)c1 13731580 XDEUAGLSWXWHIF-UHFFFAOYSA-N 215.256 1.988 0 50 BDAA COc1cc2oc(=O)ccc2c(OC)c1O 14776066 PBPNOAHYDPHKFH-UHFFFAOYSA-N 222.196 1.516 0 50 BDAA biogenic,in-vitro O=C(Cc1cccs1)NCCCn1ccnc1 15943691 DSXNPDPOJZUTKY-UHFFFAOYSA-N 249.339 1.694 0 50 BDAA CC(=O)N/C(=C/c1cc(F)ccc1F)C(=O)O 16696752 OREMKVNIDVHGGO-BJMVGYQFSA-N 241.193 1.526 0 50 BDAA Nc1n[nH]c(C23CC4CC(CC(C4)C2)C3)n1 4234728 YAOKRNZRTCOYSW-UHFFFAOYSA-N 218.304 1.855 0 50 BDAA in-vitro C[C@H](CO)NCc1cnn(Cc2ccccc2)c1 35624243 IOEOGIAAKPDVAL-GFCCVEGCSA-N 245.326 1.402 0 50 BDAA C[C@]1(CO)CCC[C@H]1NC[C@@H](O)C(F)(F)F 230248801 IRTSYWORZNLDOB-IWSPIJDZSA-N 241.253 1.050 0 50 BDAA O=C(C1CC1)N1CCN(C2CCCCC2)CC1 12343503 QKLVGLBIHMZVLR-UHFFFAOYSA-N 236.359 1.873 0 50 BDAA C[C@@H]1CN(C(=O)[C@@H]2COCCN2)c2ccccc21 237451403 OVSYXVYSIMMXNF-PWSUYJOCSA-N 246.310 1.125 0 50 BDAA CN(Cc1ccoc1)C1=NC[C@@H](C2CC2)N1 2325771390 IHCBROOTFOPWED-NSHDSACASA-N 219.288 1.449 0 50 BDAA FC(F)(F)c1ccnc(N2CCCNCC2)n1 66276 XVAZHAVSZFQOOQ-UHFFFAOYSA-N 246.236 1.295 0 50 BDAA COc1ccccc1NS(C)(=O)=O 258636 JPAAKPNIDQJTHQ-UHFFFAOYSA-N 201.247 1.067 0 50 BDAA CNC(=O)Nc1ccc(C)c(NC(=O)NC)c1 396395 ZHNZOYGZVBMVGZ-UHFFFAOYSA-N 236.275 1.498 0 50 BDAA Cc1c(C=O)c2ccccc2n1CCO 4414865 PXLIAEHKAYGFFX-UHFFFAOYSA-N 203.241 1.755 0 50 BDAA CCn1c(CCCNC=O)nc2ccccc21 4810468 FSFBUXRMIFOCFO-UHFFFAOYSA-N 231.299 1.735 0 50 BDAA CC(C)C1=CC[C@@H](C(=O)O)[C@@H](C(=O)O)C1 4863044 OAKIBDGEEQFWHU-BDAKNGLRSA-N 212.245 1.764 0 50 BDAA O=C(CSC1=NCCN1)c1cccs1 6863499 BNALKZVFAOXIEH-UHFFFAOYSA-N 226.326 1.623 0 50 BDAA CCOCCc1nc(-c2cccnc2)n[nH]1 65404511 CXXLPOVJBLUAIN-UHFFFAOYSA-N 218.260 1.446 0 50 BDAA COC(=O)[C@@H](N)c1cc(F)ccc1F 37459592 BHZBIYYWIUHYAX-QMMMGPOBSA-N 201.172 1.138 0 50 BDAA biogenic,in-vitro CC[C@](C)(NC(=O)OC(C)(C)C)C(=O)O 34623327 SHZXLTCEPXVCSV-JTQLQIEISA-N 217.265 1.764 0 50 BDAA CC(F)(F)c1ccc(CNC(N)=O)cc1 335266918 ZVBHQEGTSGUYAT-UHFFFAOYSA-N 214.215 1.967 0 50 BDAA C[C@@H]1C[C@@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)O 134068531 ZKHHNWPRCVVSIZ-ADEWGFFLSA-N 247.294 1.455 0 50 BDAA Cc1cnccc1NCCNc1ncncn1 222331479 YEGLEGKBDSHVOS-UHFFFAOYSA-N 230.275 1.099 0 50 BDAA CC[C@H]1CCN1c1ncnc2[nH]ccc12 292345531 QHOCVBAPDBOAKR-QMMMGPOBSA-N 202.261 1.947 0 50 BDAA CCOC(=O)c1nc(C#N)ccc1Cl 146726865 MXRGLEBNKYIPJP-UHFFFAOYSA-N 210.620 1.783 0 50 BDAA O=C(OCc1ccccc1)N1C[C@H]2CNC[C@H]21 95630808 NNPUGWBVOYEPHV-VXGBXAGGSA-N 232.283 1.227 0 50 BDAA COCc1ncc(Br)cn1 144024379 HBFDTJFYQNXSOG-UHFFFAOYSA-N 203.039 1.386 0 50 BDAA Cc1c(C(=O)N(C)Cc2ccoc2)cnn1C 334307615 HRVIINBXFKIJOK-UHFFFAOYSA-N 233.271 1.594 0 50 BDAA CCCn1c[n+](Cc2cccc(C)c2)cn1 252484479 FXMGPCZDYTZIIV-UHFFFAOYSA-N 216.308 1.937 0 50 BDAA COCC1(CNC(=O)c2ccon2)CCC1 282799305 YGDVJOJQNSIULZ-UHFFFAOYSA-N 224.260 1.221 0 50 BDAA CCC(O)(CC)[C@H](N)c1nccs1 958528344 NITFPGLWKUHYLH-SSDOTTSWSA-N 200.307 1.694 0 50 BDAA N[C@@H](c1ccns1)[C@]1(O)CCSC1 958528523 PTAIQMOHHBTHIG-YUMQZZPRSA-N 216.331 1.011 0 50 BDAA COC(=O)[C@@H]1CNC[C@H](c2ccccc2)C1 44135807 ZRRCBQONYBQKFI-NEPJUHHUSA-N 219.284 1.553 0 50 BDAA in-vitro C=CC(=O)Nc1ccc2c(c1)C(=O)NCCC2 1776003240 HCLKRTFIEDVEIY-UHFFFAOYSA-N 230.267 1.487 0 50 BDAA COc1nc(C(F)(F)F)c(C(=O)O)s1 50888572 DAGFIURSOZGKLT-UHFFFAOYSA-N 227.163 1.869 0 50 BDAA in-vitro CC(=O)Nc1ncc(N)cc1Br 38537140 PLNRSPZYYCMLTP-UHFFFAOYSA-N 230.065 1.385 0 50 BDAA in-vitro CC(C)NCCN1CC[C@@H](CN2CCCC2)C1 170089293 GSHCGAQTZRGXOG-AWEZNQCLSA-N 239.407 1.402 0 50 BDAA COC(=O)C(C)(C)NC(=O)c1cc(C)sn1 278199108 HBGIDUITVFPFBY-UHFFFAOYSA-N 242.300 1.133 0 50 BDAA Cc1ccc(NC(=O)NC[C@H](C)O)c(C)c1 186510628 BTBCFFUSNXCDEE-JTQLQIEISA-N 222.288 1.806 0 50 BDAA C/C(=C\C(=O)O[C@@H](C)C(=O)N(C)C)C1CC1 222112540 KOMOTSUJOVZVOT-FLOXNTQESA-N 225.288 1.363 0 50 BDAA Cc1cc[nH]c1C(=O)OCc1ccn(C)c(=O)c1 797907478 JKIQNVMLEUHHCC-UHFFFAOYSA-N 246.266 1.379 0 50 BDAA Cc1cnc([C@@H](C)NC(=O)c2cnc(C)[nH]2)[nH]1 1857685740 RLQMIJMXLGCTOI-SSDOTTSWSA-N 233.275 1.241 0 50 BDAA CC(C)=CCN1CCc2[nH]nc(C(=O)O)c2C1 1857735719 HWMCTZOTZGXHOT-UHFFFAOYSA-N 235.287 1.432 0 50 BDAA CNC(=O)[C@@H](C)n1ccnc1-c1ccc(C)nc1 1875248660 DZDCUBQGDHUXAW-SNVBAGLBSA-N 244.298 1.561 0 50 BDAA CCOC(=O)c1cc(-c2ccco2)n[nH]1 4200675 GSVBXAZEQDJUOY-UHFFFAOYSA-N 206.201 1.846 0 50 BDAA in-vitro COc1cccc(CCNC(=O)C2(N)CCC2)c1 234989070 VVZQKIBTPQEWIY-UHFFFAOYSA-N 248.326 1.235 0 50 BDAA O=Cc1cn[nH]c1-c1ccc2c(c1)OCCO2 9189811 WHHUOCWLINQUEL-UHFFFAOYSA-N 230.223 1.660 0 50 BDAA in-vitro C=CC(=O)N1C[C@H]2CCC[C@@H](C1)C2CC(=O)O 1875374412 OVEVQBFQDMGKOH-ZACCUICWSA-N 237.299 1.522 0 50 BDAA Cc1ccc(CNc2nnnn2C)s1 5019120 MOIONIOMHHTXSH-UHFFFAOYSA-N 209.278 1.192 0 50 BDAA COc1cc(C[C@@H](C)N)c(OC)cc1C 5765126 NTJQREUGJKIARY-SECBINFHSA-N 209.289 1.902 0 50 BDAA biogenic,in-man CCNC(=O)c1cccc(C(=O)OC)c1 5852840 NQHDZWZUXLGRST-UHFFFAOYSA-N 207.229 1.223 0 50 BDAA NCCOc1cccc(Br)c1 11945846 CKQSFXLELCTIFC-UHFFFAOYSA-N 216.078 1.787 0 50 BDAA in-vitro O=C(O)c1ccc2[nH]c(=O)n(C3CC3)c2c1 169050492 JOALTBZZXLKPMS-UHFFFAOYSA-N 218.212 1.363 0 50 BDAA C[C@@H](CN(C(=O)c1ccoc1)C1CC1)C(=O)O 225484900 MJVVZGCNBNOQNJ-QMMMGPOBSA-N 237.255 1.605 0 50 BDAA Cc1c[nH]c(C(=O)N(C)Cc2ccoc2C)n1 2325760036 YRUKYGULKAUACY-UHFFFAOYSA-N 233.271 1.892 0 50 BDAA O=C(CC1CC1)N1CC[C@@]2(CCCO2)C1 2325764895 VEJHILLVTHZBHD-LBPRGKRZSA-N 209.289 1.568 0 50 BDAA O=C(c1ccccn1)N1CC[C@@H]2NCCC[C@@H]2C1 299778819 HRSGOXVRVIZQBN-NEPJUHHUSA-N 245.326 1.296 0 50 BDAA Cc1cnn(C)c1CN1CCO[C@H]2CCC[C@@H]21 336357859 OFABGNFSKLSWRI-AAEUAGOBSA-N 235.331 1.482 0 50 BDAA Cc1ccc(NC(=O)CCn2cnnn2)cc1C 4722358 UBQIOOSNBVOXDB-UHFFFAOYSA-N 245.286 1.319 0 50 BDAA CC(C)(C)C(=O)NC(=S)Nc1ccccn1 81423 PWSNAGHNKCDBMG-UHFFFAOYSA-N 237.328 1.941 0 50 BDAA O=C(Nc1ccc2c(c1)OCCO2)[C@@H]1CCCO1 218405 WQQWKJCJBWCRCR-NSHDSACASA-N 249.266 1.575 0 50 BDAA COC(=O)Cn1c(=O)sc2ccccc21 405817 IQZZVOQKLNCGTK-UHFFFAOYSA-N 223.253 1.236 0 50 BDAA CC(=O)c1ccc(NC(=O)c2cnsn2)cc1 619548 QYWTXGNHLXJEOI-UHFFFAOYSA-N 247.279 1.993 0 50 BDAA CC(C)=CCC[C@H](C)CCNC[C@H](O)CO 2291917 UDCNTWBKSIGAJC-STQMWFEESA-N 229.364 1.702 0 50 BDAA CCCN1CCN(C(=O)c2ccccc2)CC1 3622849 PLJTWSGWVULAIS-UHFFFAOYSA-N 232.327 1.854 0 50 BDAA O=C(O)CCOc1ccc2c(c1)OCCO2 4298399 NYPSUFSSNJPUNX-UHFFFAOYSA-N 224.212 1.311 0 50 BDAA COc1cccc(-c2[nH]ncc2C=O)c1 4541164 MQLANCBGBSRAKS-UHFFFAOYSA-N 202.213 1.898 0 50 BDAA Cc1ccc(CN2CCC[C@H](O)C2)cc1 4990218 LTOWTJRPZHQZHR-ZDUSSCGKSA-N 205.301 1.952 0 50 BDAA NC[C@@]12C[C@H]1CN(Cc1ccccc1)C2 100105609 JUOOTPCVPUXCDN-QWHCGFSZSA-N 202.301 1.467 0 50 BDAA COc1cccc2c1ncc1c(O)n[nH]c12 26463099 SQDHNYVZSGURLD-UHFFFAOYSA-N 215.212 1.825 0 50 BDAA O=C(NCC1(O)CCCCCC1)c1cncnc1 230895388 KRHKLYIVMFVUOA-UHFFFAOYSA-N 249.314 1.292 0 50 BDAA COc1cc(C)ccc1[C@H]1NCCc2[nH]cnc21 65425478 RVWMULJOSBHFAZ-CYBMUJFWSA-N 243.310 1.962 0 50 BDAA Cc1cccc2[nH]c(S(=O)(=O)O)nc12 34925141 BKHHQZSDBCGKCD-UHFFFAOYSA-N 212.230 1.118 0 50 BDAA COc1ccc(OC(=O)CC(=O)O)cc1 1384827 PARCBQAPEJAIQF-UHFFFAOYSA-N 210.185 1.075 0 50 BDAA O[C@@H](Cc1ccccc1)CN1CCCC1 71773111 RHSXYHWOLKLWNJ-ZDUSSCGKSA-N 205.301 1.686 0 50 BDAA CC(C)COc1ccccc1OC[C@H](O)CO 71773417 OCXJHUZYMPPYIL-LLVKDONJSA-N 240.299 1.453 0 50 BDAA C[C@H]1C[C@H](Nc2cnc(C(=O)O)cn2)CCO1 235710298 ZQLDQJYCVZLMNB-JGVFFNPUSA-N 237.259 1.154 0 50 BDAA CCOC(=O)[C@H](C)N1C[C@H](C)C[C@@H](C)C1 216259353 PFPWKIBAQQJFLR-MXWKQRLJSA-N 213.321 1.916 0 50 BDAA O=C(O)c1cn(C/C=C/c2ccccc2)nn1 72130871 UMYKGAZERGCEME-QPJJXVBHSA-N 229.239 1.690 0 50 BDAA C1C[C@@H]2[C@@H](CO1)CO[C@@H]2c1nc(C2CC2)no1 377803533 XOZUMBSKVKVSCB-AEJSXWLSSA-N 236.271 1.671 0 50 BDAA NC(=O)CSc1ccc(Cl)cn1 70203121 HERAMEICLUTYNA-UHFFFAOYSA-N 202.666 1.312 0 50 BDAA NN1CCN(Cc2ccc(Cl)cc2)CC1 95098729 XRXJSCMDGKNGSO-UHFFFAOYSA-N 225.723 1.331 0 50 BDAA Cc1ncc(-c2nc([C@H]3CCOC3)no2)c(C)n1 96133487 JBNVHTGHLSSVGQ-VIFPVBQESA-N 246.270 1.647 0 50 BDAA c1nc([C@H]2CCCCN2Cc2ccon2)n[nH]1 182727895 CDXUFXVEMPGMCW-SNVBAGLBSA-N 233.275 1.520 0 50 BDAA CC(C)(C)OC(=O)N[C@H]1C[C@H]2COC[C@@H](C1)N2 253496173 PJGMDHUHBZCJMI-OWUUHHOZSA-N 242.319 1.031 0 50 BDAA O=C1C[C@@H]2[C@@H]3CC(=O)[C@H]4[C@H]3[C@@H]3[C@@H]5[C@H](CC[C@H]54)[C@@H]1[C@@H]32 257358904 XDSGHOMNGGGLTA-IUXLCGHGSA-N 242.318 1.929 0 50 BDAA C=CC(=O)N[C@@H](CN(C)C)c1ccc(C)cc1 1875367721 IEWOSFQNPQNMER-ZDUSSCGKSA-N 232.327 1.900 0 50 BDAA C=CC(=O)NC[C@H]1CC(C(C)(C)C)=NO1 1875368009 IRJVOFPHDSTPKC-MRVPVSSYSA-N 210.277 1.480 0 50 BDAA COc1cc(C(=O)O)c(Br)cn1 71864172 JZBHBRMXZANNNF-UHFFFAOYSA-N 232.033 1.551 0 50 BDAA in-vitro CC(C)(C)OC(=O)NCC1C(=O)CCC1=O 958559472 PYAJUWHPBUUAMW-UHFFFAOYSA-N 227.260 1.059 0 50 BDAA C=CC(=O)N1CCCC[C@H]([C@@H]2CCOC2)C1 899226232 NTXSEQYITOGWLJ-NWDGAFQWSA-N 223.316 1.838 0 50 BDAA CCOC(=O)c1nccn1C[C@@H]1CCCCO1 71761186 PEEHMKOWAWHWLF-JTQLQIEISA-N 238.287 1.629 0 50 BDAA CCc1nsc(N(C[C@H](C)O)C2CC2)n1 585091365 YRMGHSGNZKQBCI-ZETCQYMHSA-N 227.333 1.450 0 50 BDAA C[C@@H]1OCCC[C@@H]1C(=O)NC1CCC(O)CC1 190401876 NETSMWLCJJUJPI-XKGSQUFQSA-N 241.331 1.221 0 50 BDAA COc1ccc(C=O)cc1Cn1cccn1 299132 KLYOPVOHCSPLEG-UHFFFAOYSA-N 216.240 1.753 0 50 BDAA in-vitro C[C@@H]1C[C@H](NC(=O)/C=C/C(=O)O)CC(C)(C)C1 96730 VJVRSOGEUWANMN-CFUOYWMPSA-N 239.315 1.958 0 50 BDAA Cc1ccccc1[C@H](CC(=O)O)C(=O)O 1761992 OXRKFXXTOLGIMG-VIFPVBQESA-N 208.213 1.638 0 50 BDAA in-vitro COc1ccc(C2N(C)CCN2C)cc1 19319918 UQSPFESRVJWENP-UHFFFAOYSA-N 206.289 1.571 0 50 BDAA CCOC(=O)[C@H](N)CSCc1ccccc1 19943567 CNQSZDMYASSXPV-LLVKDONJSA-N 239.340 1.810 0 50 BDAA CCOC(=O)C[C@@H](N)c1cccc(O)c1 53414 PDADOBFUFCHAHV-SNVBAGLBSA-N 209.245 1.345 0 50 BDAA in-vitro O=C(O)c1ccc(N2CCOCC2)cc1 158848 XVAJKPNTGSKZSQ-UHFFFAOYSA-N 207.229 1.221 0 50 BDAA in-vitro Nn1c(S)nnc1-c1ccc(Cl)cc1 159703 OBKJAIJYUZQJFR-UHFFFAOYSA-N 226.692 1.601 0 50 BDAA biogenic,in-vitro C=Cc1ccccc1OCC(=O)NC1CC1 408524990 FSDGOABWHAXEKO-UHFFFAOYSA-N 217.268 1.987 0 50 BDAA C[C@H](O)c1nc2cc(C(=O)O)ccc2[nH]1 6283081 DJTZCUDCEWMZBL-YFKPBYRVSA-N 206.201 1.314 0 50 BDAA in-vitro CCCCNC(=O)N1C[C@H](C)O[C@@H](C)C1 6699563 ITABYKZWWMSBEL-UWVGGRQHSA-N 214.309 1.605 0 50 BDAA Nc1nc(N)n(C23CC4CC(CC(C4)C2)C3)n1 4991817 YQKYJIDUNLVCNH-UHFFFAOYSA-N 233.319 1.368 0 50 BDAA Cn1ccnc1[C@@H](NC1CCOCC1)C1CC1 183251570 MZSJPQQGOFRIHG-LBPRGKRZSA-N 235.331 1.640 0 50 BDAA CCC[C@@H](CNc1nccc(NC)n1)N(C)C 534648209 PQRAQSNDCXZBRV-JTQLQIEISA-N 237.351 1.661 0 50 BDAA CC(C)c1nnc2sc(-c3cnn(C)c3)nn12 44903292 JFHHYIHNJSNDMK-UHFFFAOYSA-N 248.315 1.710 0 50 BDAA O=C(O)[C@H]1CC=CC[C@@H]1C(=O)Nc1cccnc1 317340 LXJRXEHUFVTCHA-QWRGUYRKSA-N 246.266 1.687 0 50 BDAA O=C(NC1=NCCS1)c1cccc(F)c1 338527 IWTLIPZYLQURCB-UHFFFAOYSA-N 224.260 1.658 0 50 BDAA CCc1ccc(S(=O)(=O)CCO)cc1 2511142 YBOMBSAYCCJMBA-UHFFFAOYSA-N 214.286 1.015 0 50 BDAA O=C(Nc1cnccn1)c1ccc2c(c1)OCO2 4749950 UKMACDPIWPPZMF-UHFFFAOYSA-N 243.222 1.458 0 50 BDAA C[C@@]1(C(=O)O)Sc2ccccc2NC1=O 6183323 KNYBGIVEDGJSBH-SNVBAGLBSA-N 223.253 1.574 0 50 BDAA CC1=Nn2c(nnc2C(C)(C)C)SC1 8400919 ZPMAKLAUSMEMSP-UHFFFAOYSA-N 210.306 1.905 0 50 BDAA N[C@@H]1CC[C@@H]2CN(C(=O)C3CCCC3)C[C@@H]21 242087936 WALAXMSPGJGGGP-GRYCIOLGSA-N 222.332 1.372 0 50 BDAA COC1=NCCN(C(=O)OC(C)(C)C)C1 113465867 VATRKSAYTIKXFH-UHFFFAOYSA-N 214.265 1.282 0 50 BDAA Cc1nc(N2CCNCC2)cc(C(F)(F)F)n1 20135893 KKOCPUHZKUYMRV-UHFFFAOYSA-N 246.236 1.213 0 50 BDAA c1cc(CN2CCCC[C@@H]2c2nc[nH]n2)ccn1 121815805 CYYAAMUCBVMKGA-GFCCVEGCSA-N 243.314 1.927 0 50 BDAA CCOC(=O)c1c(N)nc2n1CCCCC2 4342599 IDGIHDVDPXEUMM-UHFFFAOYSA-N 223.276 1.368 0 50 BDAA COc1ncc(C(F)(F)F)cc1CC(=O)O 309555187 NJFPVRXEOJFPKK-UHFFFAOYSA-N 235.161 1.736 0 50 BDAA CCCC(=O)NCc1nccn1C(F)F 125029716 HFJYQYPOUWLXHY-UHFFFAOYSA-N 217.219 1.695 0 50 BDAA CC(=O)OCc1ccc(C(N)=S)cc1 72284253 KHNNEWLUJVVAPM-UHFFFAOYSA-N 209.270 1.384 0 50 BDAA Cc1ccc(C(=O)N2CCCC3(CC3)C2)nn1 335172275 CGAPREZIDKSYKO-UHFFFAOYSA-N 231.299 1.801 0 50 BDAA CN(C)C(=O)CCN1CCC[C@@](C)(F)C1 336268943 ZIJFQACCRSWCDW-LLVKDONJSA-N 216.300 1.289 0 50 BDAA CNC(=O)C[C@@H](N)c1c(F)cccc1Cl 38526341 WJIHCGUHCBAXFN-MRVPVSSYSA-N 230.670 1.615 0 50 BDAA O=C(O)[C@@H]1CCOc2cc(O)c(Cl)cc21 86029474 ZBWHVZZJKGPNDS-RXMQYKEDSA-N 228.631 1.996 0 50 BDAA Nc1ccc2c(CC(=O)O)cc(=O)oc2c1 64033453 BPASMQQUFOLZCT-UHFFFAOYSA-N 219.196 1.002 0 50 BDAA in-vitro O=C1NCc2c(Br)cccc21 40434610 TYRICULVJRGSTL-UHFFFAOYSA-N 212.046 1.693 0 50 BDAA in-vitro Nc1ncc2c(n1)CN(Cc1ccccc1)C2 95931270 GEVBPDWWIHZQOO-UHFFFAOYSA-N 226.283 1.575 0 50 BDAA CCNC(=O)OCCCCNC(C)(C)C 96027346 WZHFRNLFAKDGLJ-UHFFFAOYSA-N 216.325 1.901 0 50 BDAA Cc1ncc(N2CC(C)(C)[C@@](C)(O)C2)nc1C 91526261 QMPLVODIYYQYLY-ZDUSSCGKSA-N 235.331 1.691 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2C[C@@H](C1)C2CO 95743090 XDTLBQKKUHTYLG-ULKQDVFKSA-N 227.304 1.482 0 50 BDAA Cn1ccnc1CN1CCC[C@@](C)(F)C1 296035739 NOWFKDXFCJYFNF-LLVKDONJSA-N 211.284 1.744 0 50 BDAA C[C@@H](Oc1cccc(F)c1)C(=O)N1CCC1 298293263 MRWSEYTUYAQACG-SECBINFHSA-N 223.247 1.825 0 50 BDAA CN(C)n1c(-c2ccccc2)nn(C)c1=S 670428988 AYSISUILARWWKT-UHFFFAOYSA-N 234.328 1.816 0 50 BDAA C=CC(=O)NCc1ncc(C(F)(F)F)[nH]1 1875375266 WSVOJASTYFKINV-UHFFFAOYSA-N 219.166 1.231 0 50 BDAA CC(C)ONC(=O)[C@@H]1c2c[nH]nc2CC[C@H]1C 880184423 FPMBXJRUVIIOSW-KCJUWKMLSA-N 237.303 1.532 0 50 BDAA C[C@H](F)CCNC(=O)N1C[C@H]2C[C@H]2C1 889098001 GCZMHTUTQJQZEY-XHNCKOQMSA-N 200.257 1.396 0 50 BDAA Cc1oc2ncnc(NCCO)c2c1C 5345130 WWWGLVABOSZASH-UHFFFAOYSA-N 207.233 1.244 0 50 BDAA CC1(C(=O)N2CC(OC(F)F)C2)CCOCC1 673132358 XFYXOENEMQYIJB-UHFFFAOYSA-N 249.257 1.253 0 50 BDAA CC[C@H]1OCCC[C@H]1C(=O)Nc1ccn(C)n1 277748176 IYPVWQZCNXJPRU-NXEZZACHSA-N 237.303 1.564 0 50 BDAA Sc1nc2ccc(Cl)cc2c2nnnn12 170620185 QVLXGEDPGVVUDO-UHFFFAOYSA-N 237.675 1.615 0 50 BDAA CC(C)(C)OC(=O)N[C@H]1CCNCC1(F)F 95630143 BUKXGGNFFUMWRC-ZETCQYMHSA-N 236.262 1.508 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CCC12CC(C(=O)O)C2 95743450 PLTMDLGZYGFWOV-UHFFFAOYSA-N 241.287 1.861 0 50 BDAA in-vitro O=C1C[C@@H](NC2CCCC2)[C@H]2CCCCN12 300803169 DFFBHHVKAHJYGC-VXGBXAGGSA-N 222.332 1.672 0 50 BDAA Cn1cc(NC(=O)[C@H]2C[C@H]3CC[C@H]2C3)cn1 642230885 MSHZAFWWDXQZQE-QXEWZRGKSA-N 219.288 1.795 0 50 BDAA Cc1nn(C)c(CNc2cnnn2C)c1Cl 1474300402 XACKMRLJNRNDMC-UHFFFAOYSA-N 240.698 1.123 0 50 BDAA NC(=O)C1CCN(Cc2ccc(F)cc2)CC1 217886 AWCRERQDBQJIMY-UHFFFAOYSA-N 236.290 1.523 0 50 BDAA Nc1ccc(-c2nn3cnnc3s2)cc1 810576 CCDGNLHIXCYUNA-UHFFFAOYSA-N 217.257 1.435 0 50 BDAA in-vitro CCOc1c(OC)cc(C=O)cc1OC 8253449 MIYBTGCYUACEIA-UHFFFAOYSA-N 210.229 1.915 0 50 BDAA in-vitro CO[C@H]1CN(C(=O)C2CC(C)(O)C2)CC[C@@H]1C 336265007 WCPXDIFFWYFLBO-URAGZPLESA-N 241.331 1.031 0 50 BDAA C=CC(=O)N1CCc2cc(Cl)nnc2C1 820436611 CQVBMDQPLVFVKB-UHFFFAOYSA-N 223.663 1.201 0 50 BDAA CCOC[C@@H](O)CNc1nc(C)ncc1Cl 1704312981 CYZFJBHJVDQERS-QMMMGPOBSA-N 245.710 1.248 0 50 BDAA CCN1C(=O)[C@@H]2C3CCC(CC3)N2C1=O 1615046095 VPVDRKQRQVRHHX-HACHORDNSA-N 208.261 1.212 0 50 BDAA NC[C@@H](Cc1ccccc1)CN1CCCC1 11800150 DIKWQIMBHCYMCJ-CQSZACIVSA-N 218.344 1.900 0 50 BDAA O=C(O)CCCCCNc1ncccn1 19514212 DUTIDVUAPOIARF-UHFFFAOYSA-N 209.249 1.534 0 50 BDAA COC(C)(C)C[C@H](C)NCCn1cncn1 167008743 ZMRZVFVQCPCPBR-JTQLQIEISA-N 226.324 1.071 0 50 BDAA NS(=O)(=O)c1ccc(Br)s1 1038073 WXJQQLDICAOBJB-UHFFFAOYSA-N 242.119 1.158 0 50 BDAA in-vitro Cc1nc([C@@H](C)N2C[C@@H]3CC[C@H](C2)O3)no1 329849621 PZNKIXWBIIETBB-QNSHHTMESA-N 223.276 1.302 0 50 BDAA C[C@H](Cc1c(F)cccc1F)NCCC(=O)O 1776004752 WLZJIPHFZNLQSD-MRVPVSSYSA-N 243.253 1.960 0 50 BDAA CCn1cnc(CN[C@@H](C)[C@@H](C)OC)c1 902519395 ABHOXLFGORGDJQ-VHSXEESVSA-N 211.309 1.416 0 50 BDAA NC(=O)c1c(Br)ccnc1F 2325904072 UDAMTVZJBJGAGU-UHFFFAOYSA-N 219.013 1.082 0 50 BDAA COc1cccc(NCc2ccn(C)n2)n1 124819221 TZUWLMPJPRYNIU-UHFFFAOYSA-N 218.260 1.436 0 50 BDAA c1cncc([C@@H]2OC[C@@H](CN3CCCCC3)O2)c1 187175 AJFBYQYWGNVXSV-ZIAGYGMSSA-N 248.326 1.982 0 50 BDAA Nc1ncc2c(n1)C[C@@H](c1ccco1)CC2=O 267999 SOJUSNIBPPMLCC-SSDOTTSWSA-N 229.239 1.565 0 50 BDAA biogenic,in-vitro NCC(=O)Nc1ccc2ccccc2c1 399545 AGKGUZNUTMWZTB-UHFFFAOYSA-N 200.241 1.737 0 50 BDAA in-vitro COc1ccccc1N[C@H]1C=CS(=O)(=O)C1 1184395 QEYUTMBQHSYVOF-VIFPVBQESA-N 239.296 1.418 0 50 BDAA CCN(CC)CCCNC(=O)c1ccc(N)cc1 1733839 CAZRUCADWYKNSP-UHFFFAOYSA-N 249.358 1.731 0 50 BDAA Cc1cc(-c2nnc3n2CCSCC3)n(C)n1 2356164843 IYCFYMSBONZFLB-UHFFFAOYSA-N 249.343 1.276 0 50 BDAA CCOCCC(=O)NCc1ccccc1OC 4826256 RPZFIQLJQRCVIS-UHFFFAOYSA-N 237.299 1.738 0 50 BDAA Cc1cccc(NC(=O)c2ccnn2C)n1 6699365 OISKVFTXSWQFQC-UHFFFAOYSA-N 216.244 1.376 0 50 BDAA CCOC(=O)[C@H](N)Cc1ccccc1F 57330584 ZTULYDVGYZKRTP-SNVBAGLBSA-N 211.236 1.259 0 50 BDAA CO[C@@H](C(=O)O)c1c(F)cccc1F 118702875 LNMBUPFZTHMYEN-MRVPVSSYSA-N 202.156 1.737 0 50 BDAA Cc1ccc(NCCCN[C@@H](C)CO)nc1 65458634 AJPHOUKHKLOJQF-NSHDSACASA-N 223.320 1.162 0 50 BDAA O[C@@H]1CCN(Cc2c[nH]c(-c3ccccc3)n2)C1 20639678 VIZASNVHBVVGOA-CYBMUJFWSA-N 243.310 1.643 0 50 BDAA CCc1nnc(C)cc1C(=O)Nc1ccnn1C 352852465 KFGRFBDFAFBVFV-UHFFFAOYSA-N 245.286 1.333 0 50 BDAA C[C@@H](CN1CCC(=O)N(C)CC1)c1ccccc1 14996820 VJSNDHAJYMMACG-ZDUSSCGKSA-N 246.354 1.954 0 50 BDAA Cc1cc2c(cc1CCC(=O)O)n(C)c(=O)n2C 30769289 UAKHWKDRILIAOP-UHFFFAOYSA-N 248.282 1.203 0 50 BDAA O[C@H](CSc1ncccn1)C(F)(F)F 4455654 IANDACQCYXVFNW-RXMQYKEDSA-N 224.207 1.492 0 50 BDAA CC(C)SCC(=O)N[C@H](C)c1cnn(C)c1 71776520 NPFXWBDLHQKNRB-SECBINFHSA-N 241.360 1.739 0 50 BDAA O=C1CC[C@H](CN2CCC3(CCC3)C2)CCN1 336191344 HXBCUFHLGYMYBV-LBPRGKRZSA-N 236.359 1.779 0 50 BDAA CN(C(=O)OC(C)(C)C)[C@H]1CC[C@H](O)C1 222487637 SREITKHLXHZJEE-IUCAKERBSA-N 215.293 1.767 0 50 BDAA COc1cccc(F)c1S(C)(=O)=O 40571943 STKSICUSUWAOEW-UHFFFAOYSA-N 204.222 1.238 0 50 BDAA Cn1ncnc1CCNC(=O)CCC(C)(C)C 87447934 HMFVVGOTDGKBFJ-UHFFFAOYSA-N 238.335 1.300 0 50 BDAA COCCOCOCc1ccoc1CC(C)=O 43198606 LMDQPBCBWNKPMN-UHFFFAOYSA-N 242.271 1.548 0 50 BDAA COc1ccc(-n2cc(N)c(C(=O)O)n2)cc1 142309768 HYVQKYMBTLXQNX-UHFFFAOYSA-N 233.227 1.161 0 50 BDAA COc1ccc(S(=O)(=O)N2CC=CC2)cc1 95495713 CJPHBBKGTWCFEP-UHFFFAOYSA-N 239.296 1.256 0 50 BDAA CS(=O)(=O)N1C[C@@H]2C3CCC(CC3)[C@H]2C1 383798179 XYMWPOCGPWWAOC-JPPWEJMLSA-N 229.345 1.314 0 50 BDAA CN1C[C@@H](NC2CCCCCC2)CC1=O 335557186 QZTOWGPQPYRSFC-NSHDSACASA-N 210.321 1.530 0 50 BDAA COc1cc(C)cc(OC)c1-c1ncn(C)n1 426678107 MLCZFNRFHWZPCZ-UHFFFAOYSA-N 233.271 1.808 0 50 BDAA Cc1ccc(CN(C)c2nnc(CN)o2)cc1 234302776 SJOCHKWNRHVACD-UHFFFAOYSA-N 232.287 1.473 0 50 BDAA CC(C)c1ncncc1C(=O)N(C)[C@H]1CCNC1 269151704 RMAVBPLGFBBJFP-JTQLQIEISA-N 248.330 1.034 0 50 BDAA CC(C)(C)OC(=O)C1(C(=N)NO)CC1 669371760 YZDNTXOAJWJLBL-UHFFFAOYSA-N 200.238 1.064 0 50 BDAA Cc1ccc2c(=O)n(C[C@@H](C)N(C)C)cnc2c1 584904050 RLTJBFVGBJUAMT-LLVKDONJSA-N 245.326 1.655 0 50 BDAA COc1ccc2c(c1)OC[C@H]([C@@H](C)N)C2 675064372 YTYHFNQQGAZMDP-PSASIEDQSA-N 207.273 1.594 0 50 BDAA C=CC(=O)Nc1cccc2c1N(C)C(=O)CO2 1346098374 CACBBWSPZBHEBI-UHFFFAOYSA-N 232.239 1.166 0 50 BDAA COC[C@H]1[C@H](Nc2ccnc(C)n2)[C@H]2CCO[C@H]21 1074575129 RCMKZHIKAUIJBE-LYIQGSDWSA-N 249.314 1.247 0 50 BDAA OC[C@H]1Cc2cccc(Br)c2O1 95093099 KDCRSIHHGGSDPJ-SSDOTTSWSA-N 229.073 1.745 0 50 BDAA in-vitro NC[C@@H](c1ccccc1F)N1CCCC1 95346836 UBXMLEAKOYMGHI-LBPRGKRZSA-N 208.280 1.921 0 50 BDAA in-vitro Cc1ccc2c(Cc3nn[nH]n3)cn(C)c2c1 408494410 MBDWZHYULKZNPG-UHFFFAOYSA-N 227.271 1.591 0 50 BDAA C/C=C(\C)C(=O)N(CC(=O)O)CC1CC1 222161399 IFECASWTFYTZCN-FPYGCLRLSA-N 211.261 1.276 0 50 BDAA O=C(NCc1nc2ccccc2[nH]1)C1=COCC1 734128150 OQZNHAUUSMYOMB-UHFFFAOYSA-N 243.266 1.483 0 50 BDAA CO[C@@H]1CCN(c2cccc(C(=O)N(C)C)n2)C1 1506398217 IXWJYFSKOQQBGH-SNVBAGLBSA-N 249.314 1.009 0 50 BDAA Cc1ccc(CN2CCN(CCO)CC2)cc1 19607271 NXGZYSZEGJCWMX-UHFFFAOYSA-N 234.343 1.105 0 50 BDAA COc1ccc(C(=O)C2CCNCC2)cc1 109796 ZYKYHSIACDLOCE-UHFFFAOYSA-N 219.284 1.878 0 50 BDAA in-vitro CC[C@H]1Oc2ccccc2C(=O)NC1=O 134959 FOYZYIYDHVWEDP-MRVPVSSYSA-N 205.213 1.114 0 50 BDAA in-vitro CC(C)(C)OC(=O)NC12CC(CC(=O)O)(C1)C2 642747611 NFLPEALSACZHNY-UHFFFAOYSA-N 241.287 1.909 0 50 BDAA Cc1cnc(CN[C@@]23CCC[C@@H]2NCC3)nc1 1615056830 AVRZWEXIGIJBMA-WCQYABFASA-N 232.331 1.159 0 50 BDAA CC(F)(F)CNC(=O)[C@H]1C[C@H]2C[C@@H](N)[C@H]2C1 1857529480 KNOIXKUAUBWSBH-XSPKLOCKSA-N 232.274 1.131 0 50 BDAA Cc1cccc(C)c1[C@H](C)[C@@H](N)C(=O)O 5711474 MJJKAHALSKJNSM-GXSJLCMTSA-N 207.273 1.819 0 50 BDAA CN1CCN(C(=O)c2ccc(F)c(F)c2)CC1 19589796 ZCPNSVBDWJVJSY-UHFFFAOYSA-N 240.253 1.352 0 50 BDAA COc1cc(CCO)cc(OC)c1OC 19729365 CMHJWVUNNCFNOH-UHFFFAOYSA-N 212.245 1.247 0 50 BDAA c1cncc(-c2nnc(C3CCNCC3)o2)c1 19780350 XPFNRRRGXGJZNX-UHFFFAOYSA-N 230.271 1.599 0 50 BDAA Nc1nnc(Cc2ccc(F)cc2)s1 178749 XHFWYSOJZBOIDC-UHFFFAOYSA-N 209.249 1.850 0 50 BDAA in-vitro N[C@@H](C(=O)O)c1ccccc1OC(F)(F)F 19511038 OCEJACWMGCIPJQ-SSDOTTSWSA-N 235.161 1.670 0 50 BDAA biogenic,in-vitro COC[C@H](C)NC(=O)N1C[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]21 257365132 UFRXKDWWOMBPMA-NGDQXYMTSA-N 238.331 1.461 0 50 BDAA Nc1ncnc(N[C@@H]2CCCOCC2)c1Cl 225484467 RRCPKGXRJQXNMR-SSDOTTSWSA-N 242.710 1.693 0 50 BDAA CCCO[C@@H]1CCCN(C2CCN(C)CC2)C1 32582155 UHHYTTJLBAYFIX-CQSZACIVSA-N 240.391 1.972 0 50 BDAA C[C@@](O)(CNc1ncc(F)cn1)C1CC1 308914040 NHKISVFNAHULCH-SNVBAGLBSA-N 211.240 1.189 0 50 BDAA Cc1cc(CNC[C@H](O)C(C)(C)C)[nH]n1 309171069 LJKSYBBYNHFTTO-JTQLQIEISA-N 211.309 1.215 0 50 BDAA CC1(C)[C@@H](O)CCN1Cc1ccncc1F 336207128 XYCOFLDZHCWHIX-NSHDSACASA-N 224.279 1.566 0 50 BDAA C[C@H](O)CCN1CCC(F)(F)[C@H](C)C1 336253983 FNMITLZAWBSSOL-BDAKNGLRSA-N 207.264 1.734 0 50 BDAA Cc1ccc(Nc2ncnc(N)n2)cc1C 216336 FFTYXCMVPQSLOV-UHFFFAOYSA-N 215.260 1.814 0 50 BDAA O[C@@H]1CCCN(Cc2cc(F)ccc2F)C1 217739 YLEUZEWMUUALQH-LLVKDONJSA-N 227.254 1.922 0 50 BDAA CCn1c(=N)n(CC(=O)O)c2ccccc21 239219 BXHNFDWROQVALT-UHFFFAOYSA-N 219.244 1.027 0 50 BDAA Cc1nnc(N2CCOCC2)c2ccccc12 229250 KIYORCAZQHESAM-UHFFFAOYSA-N 229.283 1.775 0 50 BDAA CC(C)[C@H]1NC(=S)N(Cc2ccccc2)C1=O 270559 MQHSXBDUDDFZEO-LLVKDONJSA-N 248.351 1.928 0 50 BDAA Cc1cc(CN2C(=O)c3ccccc3C2=O)no1 342813 VMAHTKHJRJJTMT-UHFFFAOYSA-N 242.234 1.779 0 50 BDAA Cc1nnc2sc(-c3ccco3)nn12 385119 ULRFCUNPGFRNLT-UHFFFAOYSA-N 206.230 1.754 0 50 BDAA O=C(COc1ccccc1)N[C@H]1CCCC[C@@H]1O 405614 JLPDDWKMSJOYCH-STQMWFEESA-N 249.310 1.485 0 50 BDAA C[C@H](NC(=O)OC(C)(C)C)c1nnc(S)o1 533567 YXKPNCFZPSYTBZ-YFKPBYRVSA-N 245.304 1.944 0 50 BDAA COCCNC(=O)COc1cccc(C)c1 2949658 GRJWWEOFUZSKCG-UHFFFAOYSA-N 223.272 1.136 0 50 BDAA CC(=O)N[C@H](CCCc1ccccc1)C(=O)O 2046419 NATYAPACRIEJOH-GFCCVEGCSA-N 235.283 1.599 0 50 BDAA COC[C@@H](C)NC(=O)COc1ccccc1 2739382 BBFPHHDFXOJNHK-SNVBAGLBSA-N 223.272 1.217 0 50 BDAA CC(C)(C)NC(=O)Cn1c(=O)oc2ccccc21 2829415 OLCNSVHSNIBYNE-UHFFFAOYSA-N 248.282 1.509 0 50 BDAA CCNC(=O)C(=O)c1c(C)[nH]c2ccccc12 4163475 UWHKSOLDINGJPQ-UHFFFAOYSA-N 230.267 1.795 0 50 BDAA COC(=O)c1ccc2c(c1)CCC(=O)N2 8327325 OKZGRHUCJRZYHT-UHFFFAOYSA-N 205.213 1.358 0 50 BDAA COc1ccc(NC(=O)c2c[nH]nn2)c(C)c1 112282016 ZSGCBYLBJWKZMC-UHFFFAOYSA-N 232.243 1.374 0 50 BDAA CC1CCN(C(=O)COc2ncccn2)CC1 72437575 VHYUQMHTONYTSP-UHFFFAOYSA-N 235.287 1.114 0 50 BDAA C[C@H]1C(=O)NC(=O)N1c1ccc(Cl)cc1 4219004 YRTFBBSKIRZNAW-LURJTMIESA-N 224.647 1.785 0 50 BDAA in-vitro O=C(O)[C@@H](c1ccccc1)N1CCCCC1=O 36960477 CQHQRANYGPPLRE-GFCCVEGCSA-N 233.267 1.825 0 50 BDAA CC[C@@]1(C)NC(=O)[C@@H](C(Cl)(Cl)Cl)O1 71773026 LGAGUEXDOQZRKH-NJGYIYPDSA-N 246.521 1.998 0 50 BDAA Oc1n[nH]c(C2CCN(CCC3CC3)CC2)n1 329668514 RZGNGSFKOZLBGY-UHFFFAOYSA-N 236.319 1.490 0 50 BDAA C[C@@H](CCc1ccccc1)Nc1nnc(CN)o1 235109329 QWBYOTGJPHUUHU-JTQLQIEISA-N 246.314 1.962 0 50 BDAA COCc1noc([C@H]2CCO[C@H]2C(C)C)n1 332406298 XWHGGOOSDAGQRL-WPRPVWTQSA-N 226.276 1.745 0 50 BDAA Cc1cc(C(=O)N2CCC[C@@]2(C)C(=O)O)co1 129847180 VEHJGGFMFQXTIH-LBPRGKRZSA-N 237.255 1.667 0 50 BDAA CC(C)(C(=O)Nc1nncs1)C(F)F 336059025 TUOZHPXOZLBIOE-UHFFFAOYSA-N 221.232 1.768 0 50 BDAA Clc1cc(NC[C@H]2CCCO2)ncn1 40431917 IJOSCDONZQLIHD-SSDOTTSWSA-N 213.668 1.721 0 50 BDAA CC(=O)O[C@@]12O[C@@H]3[C@H]4[C@@H]1[C@@H]1[C@@H]5C[C@H]([C@@H]3[C@@H]52)[C@@H]41 241653308 PUABQNYIHUDNFT-WYAYFPBJSA-N 218.252 1.032 0 50 BDAA O=C1C2=C(CCCC2)NC2=NCCCN12 135725469 SGDFOFWTTIZZQP-UHFFFAOYSA-N 205.261 1.006 0 50 BDAA O=C1c2cccnc2OC[C@@H]2CCCN12 196109379 FIKUEZUFASUKAH-QMMMGPOBSA-N 204.229 1.079 0 50 BDAA O=S1(=O)C=C(Sc2ccccc2)[C@H](O)C1 196879600 KNAPBKQJWBDGBO-SECBINFHSA-N 242.321 1.409 0 50 BDAA CNc1ncc(C(=O)O)cc1Br 95930216 RJHVFCYNRKFQHA-UHFFFAOYSA-N 231.049 1.584 0 50 BDAA CN(C)C(=O)c1cccc([C@H]2CCCN2)n1 242701438 WDVYZAAUHQVZPS-SECBINFHSA-N 219.288 1.208 0 50 BDAA c1ccc(-n2nnnc2Oc2ccccn2)cc1 252570415 WRXOUEPTHJFSEB-UHFFFAOYSA-N 239.238 1.850 0 50 BDAA CCn1c[n+](CCc2ccccc2)cn1 252506026 VWUMKYFYXTXZSQ-UHFFFAOYSA-N 202.281 1.433 0 50 BDAA COCC(=O)Nc1ccc(NC(C)=O)cc1C 824313238 WVHJMUYLFBLSOM-UHFFFAOYSA-N 236.271 1.538 0 50 BDAA CNC(=O)c1cccn1Cc1cccnc1 1875252497 NYYPNBRKIOZDPK-UHFFFAOYSA-N 215.256 1.291 0 50 BDAA C=CC(=O)NCc1cnc(C)n1-c1ccccc1 1875366636 FMAMSRLPRXBPQT-UHFFFAOYSA-N 241.294 1.983 0 50 BDAA C=CC(=O)Nc1ccnn1C[C@@H]1CCOC1 888093259 YXCIVXWRPMJURY-VIFPVBQESA-N 221.260 1.044 0 50 BDAA CCCNC(=O)[C@H](N)Cc1ccccc1 95210792 GURZATZWEMIWEC-LLVKDONJSA-N 206.289 1.083 0 50 BDAA in-vitro Cc1cc(C(=O)N(C(C)C)[C@H]2CCOC2)cnn1 408375501 OXRKBIDJGZRSEY-LBPRGKRZSA-N 249.314 1.425 0 50 BDAA C=CC(=O)N1CC[C@H](OCc2ccccc2)C1 306972650 KZUCTVFJVRVMNP-ZDUSSCGKSA-N 231.295 1.990 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1C[C@H]2N 198793780 HGLKMYOTFGKEDG-XHNCKOQMSA-N 212.293 1.343 0 50 BDAA in-vitro CSc1nccc(N(C)Cc2c[nH]nc2C)n1 1529197842 XTMZYSRAGQCGLU-UHFFFAOYSA-N 249.343 1.866 0 50 BDAA C[C@@H](O)CNc1cncc(Br)c1 120470936 DRZHLJNGFSZXHI-ZCFIWIBFSA-N 231.093 1.637 0 50 BDAA Cc1c(Cl)c(-c2nc(N(C)C)no2)nn1C 332443914 XLLZWVMJXPYRJH-UHFFFAOYSA-N 241.682 1.498 0 50 BDAA COCCCN1CCC[C@]2(CCC[C@H]2O)C1 1704300711 YRENVMWUBOWFNM-CHWSQXEVSA-N 227.348 1.650 0 50 BDAA CC(C)NC(=O)c1cccc(C(=O)NC(C)C)n1 5910014 SVSPNORVOLBYHJ-UHFFFAOYSA-N 249.314 1.358 0 50 BDAA Sc1nnc2ccc(Br)cn12 36240815 AFQWVXJSXQFTIS-UHFFFAOYSA-N 230.090 1.781 0 50 BDAA in-vitro Cc1ccc(OCC(=O)NC2CC2)cc1 6701049 OSVCISYYVOYHSY-UHFFFAOYSA-N 205.257 1.652 0 50 BDAA CC[C@@H]1C(=O)NC(=O)N(C2CCCCC2)C1=O 2040321 WCCUCVYMWMWXAG-SECBINFHSA-N 238.287 1.424 0 50 BDAA CCc1nnc(NCn2nc(C)cc2C)s1 129391 QYXPTYSSELTPCK-UHFFFAOYSA-N 237.332 1.983 0 50 BDAA CC(C)C(=O)N1CCN(c2ccccc2)CC1 302170 KCPNEXUDWDDGAX-UHFFFAOYSA-N 232.327 1.991 0 50 BDAA CCC[C@]1(C(=O)OCC)C[C@@H](C)OC1=O 409999 GNKFJQAUACHKSY-LDYMZIIASA-N 214.261 1.671 0 50 BDAA CCOc1ccccc1N1C(=O)CC(=O)NC1=O 2455758 YMFBSELPKUMNJN-UHFFFAOYSA-N 248.238 1.058 0 50 BDAA CO[C@H](C)c1n[nH]c(=Nc2cncnc2)s1 2356145649 GPHVBEBUMFBATK-ZCFIWIBFSA-N 237.288 1.201 0 50 BDAA CCCCCCOC(=O)[C@H]1CN1C(C)(C)CO 4474953 NEXPOBYGIYTUJW-YNODCEANSA-N 243.347 1.565 0 50 BDAA COc1cc(C(N)=O)ccc1OC(C)C 6701968 ZHAORHHJNHQMBN-UHFFFAOYSA-N 209.245 1.581 0 50 BDAA CCNCCOc1ccc(C)cc1OC 6702639 SGTHIHCSDHVIAF-UHFFFAOYSA-N 209.289 1.992 0 50 BDAA Cc1nc(C2CC2)nc(S)c1C(=O)O 8855828 SDKITFWILHFYDO-UHFFFAOYSA-N 210.258 1.649 0 50 BDAA C[C@H]1CN(C)CC[C@@]1(O)c1ccccc1 22014555 YRQCJPVAIPXQDQ-AAEUAGOBSA-N 205.301 1.846 0 50 BDAA Cc1n[nH]c2c1[C@@H](c1cccc(O)c1)CC(=O)N2 35476213 ZSDKGHXRZJUDCE-SNVBAGLBSA-N 243.266 1.898 0 50 BDAA COC(=O)C12CC(NC(=O)OC(C)(C)C)(C1)C2 38847099 KDOXMPLTEPMVQD-UHFFFAOYSA-N 241.287 1.607 0 50 BDAA CCCCN(CCCC)C(=S)NN 39189101 WROCWAFOCVVLMM-UHFFFAOYSA-N 203.355 1.637 0 50 BDAA Cn1ncc(N[C@@H]2CC=CCC2)c(Cl)c1=O 124749080 WDFSSGCIWXFQLL-MRVPVSSYSA-N 239.706 1.954 0 50 BDAA Cn1ccc2c(OCC(=O)O)cccc21 71118700 BWHFSSFGKUEGNJ-UHFFFAOYSA-N 205.213 1.642 0 50 BDAA Cc1cccc(C(=O)Nc2nncn2C)c1F 157187861 MDATWNOICALRSW-UHFFFAOYSA-N 234.234 1.515 0 50 BDAA C=Cc1cccnc1S(=O)(=O)NC(C)(C)C 71766298 LCJFPONGQLTGCD-UHFFFAOYSA-N 240.328 1.801 0 50 BDAA CN(Cc1n[nH]c2c1CCC2)C(=O)[C@@H]1CCCO1 219490663 BGHPQUGXNPIVKU-LBPRGKRZSA-N 249.314 1.036 0 50 BDAA Fc1cnc(NC[C@H]2CCCS2)nc1 158650474 PCLMNPPBLPSVOE-MRVPVSSYSA-N 213.281 1.923 0 50 BDAA C1C[C@@H]2[C@H](CO1)CO[C@H]2c1nc(C2CC2)no1 377803536 XOZUMBSKVKVSCB-OPRDCNLKSA-N 236.271 1.671 0 50 BDAA CC(C)N(C)Cc1ccc(C(=O)O)cn1 87223902 UXTGJLYIRFBYNM-UHFFFAOYSA-N 208.261 1.620 0 50 BDAA CC(=O)c1c(C)n(O)c2cc(C)c(C)cc2[n+]1=O 138192746 PWVMKPMVOUYQBW-UHFFFAOYSA-N 247.274 1.921 0 50 BDAA CNc1ncccc1-c1nc([C@@H]2CCOC2)n[nH]1 97295076 ZSVMYPJTKWOSGW-MRVPVSSYSA-N 245.286 1.412 0 50 BDAA CCOC(=O)c1cnc(C)nc1Br 259936761 BOBOPWYJBVELHA-UHFFFAOYSA-N 245.076 1.724 0 50 BDAA COC(=O)c1ccc2cc(CCN)oc2c1 261250239 DQQCXQNBIGMWMG-UHFFFAOYSA-N 219.240 1.721 0 50 BDAA CCn1cncc1CN1CCOC(F)(F)C1 585136203 VXVTWJUUGXYYBB-UHFFFAOYSA-N 231.246 1.328 0 50 BDAA C=CC(=O)N[C@]1(C(F)(F)F)CN2CCC1CC2 1875375784 IHNAKEYGBOLBJB-SNVBAGLBSA-N 248.248 1.315 0 50 BDAA COCCC1CC(C(=O)O)(n2cccn2)C1 1776006010 LCLDCFSDEDYVBS-UHFFFAOYSA-N 224.260 1.110 0 50 BDAA O=C(Cc1ccco1)Nc1nnc2n1CCCC2 272562687 UHWWCHOZYCMEFA-UHFFFAOYSA-N 246.270 1.389 0 50 BDAA Cn1ccc(C(=O)N[C@@H]2CCC[C@@H]2CCO)c1 275119867 IZNCCPMCQYNHJI-ZYHUDNBSSA-N 236.315 1.306 0 50 BDAA CCNC(=O)CN1CCc2ccc(OC)cc2C1 170593145 KJDLRXVVWHZHJF-UHFFFAOYSA-N 248.326 1.189 0 50 BDAA Cc1cc(N)n2ncc(Br)c2n1 216253165 KJEWRAXASMTPPX-UHFFFAOYSA-N 227.065 1.382 0 50 BDAA C[C@H](O)C(=O)N1Cc2ccccc2C2(CC2)C1 187293854 OKMCMXKITCJXDG-JTQLQIEISA-N 231.295 1.441 0 50 BDAA Cc1cc(CNC(=O)Nc2cc(C)no2)on1 171154364 SVWIIPMFTGUJAR-UHFFFAOYSA-N 236.231 1.601 0 50 BDAA C=CC(=O)NCc1ccc(C(F)(F)F)nc1 704298831 MLFVDPCGCJYZCP-UHFFFAOYSA-N 230.189 1.903 0 50 BDAA O=C(Cc1ccc(O)cc1)Nc1cnns1 188229300 FZKDCIJHXXCABP-UHFFFAOYSA-N 235.268 1.425 0 50 BDAA CCc1n[nH]c(NC(=O)[C@H]2CCCO[C@H]2C)n1 189456632 JOIMJFRHKSLFKD-YUMQZZPRSA-N 238.291 1.121 0 50 BDAA CC(C)CN(C)C(=O)NC1CC(C(=O)O)C1 693390019 VFILCXXMXRSKHJ-UHFFFAOYSA-N 228.292 1.147 0 50 BDAA COC1(C(=O)N2CC(OC(F)F)C2)CCCC1 581405402 MMFXAWFAFFUUOC-UHFFFAOYSA-N 249.257 1.396 0 50 BDAA CCc1nsc(N2CC(OCCF)C2)n1 585092454 XSAIHEXBILAHFL-UHFFFAOYSA-N 231.296 1.275 0 50 BDAA CCCCCOCC(=O)N(C)[C@@H](C)CCO 585090565 NLVPRLHMHGTBMB-NSHDSACASA-N 231.336 1.423 0 50 BDAA CC[C@H](Sc1ncccc1C(=O)O)C(=O)O 5059360 BDUZHLLXDWNLSX-ZETCQYMHSA-N 241.268 1.735 0 50 BDAA CNC(=S)NN1[C@@H](C)CCC[C@H]1C 12341471 WASVHXYQOMLPKR-OCAPTIKFSA-N 201.339 1.258 0 50 BDAA O=C(c1cc(=O)[nH]c2ccccc12)N1CCCC1 17356312 ZMLZEGWGMVMIPJ-UHFFFAOYSA-N 242.278 1.764 0 50 BDAA O=C(O)CNC(=O)/C=C/c1cccc(F)c1 4542922 QKHQWNAXUXNCIV-SNAWJCMRSA-N 223.203 1.040 0 50 BDAA COc1ccc(C(=O)COC(C)=O)cc1 270582 CZNYQWIMWIBATO-UHFFFAOYSA-N 208.213 1.441 0 50 BDAA in-vitro COc1cnn([C@]2(C(=O)O)CC[C@@H](C)C2)c1 1875271520 BCGXKLWMOLFTNS-LDYMZIIASA-N 224.260 1.492 0 50 BDAA C=CC(=O)NCC1(COC)CCCCC1 1120459814 MXKONHBRPDOZPU-UHFFFAOYSA-N 211.305 1.886 0 50 BDAA O=C(O)[C@@H]1CC12CCN(C(=O)C1CC=CC1)CC2 262415846 KBLRYNXBNOZXDQ-NSHDSACASA-N 249.310 1.666 0 50 BDAA CCc1cnc(N2CC[C@@]3(CCCNC3)C2)nc1 67908219 DBJXQANRNCPFNY-CQSZACIVSA-N 246.358 1.619 0 50 BDAA CS[C@H](C)C(=O)NCC(C)(C)N1CCCC1 670473471 CFUFOAIYDAELKY-SNVBAGLBSA-N 244.404 1.729 0 50 BDAA CC(C)n1nccc1C(=O)N[C@@H](C)c1cn[nH]c1 330465961 GUQZPHAFOHPJPU-VIFPVBQESA-N 247.302 1.678 0 50 BDAA CC(C)NC(=O)C(=O)c1cn(C)c2ccccc12 2002683 QTUMANBBBICYRP-UHFFFAOYSA-N 244.294 1.886 0 50 BDAA O=S(=O)(NCc1ccccc1)C(F)(F)F 57550 IJHVVEQTOXFGCL-UHFFFAOYSA-N 239.218 1.626 0 50 BDAA O=C([C@H]1C[C@H]1c1ccccc1)N1CCOCC1 237769 XFELRKSEVQXDDH-STQMWFEESA-N 231.295 1.649 0 50 BDAA COc1ccc(CNC(=O)[C@H]2CCCO2)cc1 476531 VUHXHMGNBINEHD-GFCCVEGCSA-N 235.283 1.490 0 50 BDAA Nc1nc2ccc3nsnc3c2s1 1431920 SQVZYILCRNQCFU-UHFFFAOYSA-N 208.271 1.883 0 50 BDAA CNC(=O)Oc1cccc2c1OC(C)(C)C2=O 2018324 WXNZYYXXILQTKX-UHFFFAOYSA-N 235.239 1.759 0 50 BDAA endogenous,in-man O=C(O)CSc1nnc(S)s1 2028876 UJBXVTJYSIDCIE-UHFFFAOYSA-N 208.289 1.004 0 50 BDAA in-vitro C[C@H]1CSCCN1C[C@@H](O)C(F)(F)F 226397210 GXDZTNORPWJCKB-NKWVEPMBSA-N 229.267 1.347 0 50 BDAA OCCNCCCCOc1ccc(F)cc1 2902132 XEUMMNXVACCSIW-UHFFFAOYSA-N 227.279 1.567 0 50 BDAA CC(C)(C)c1ccc(OCC(N)=O)cc1 3601604 YZTCVXFIENRZAR-UHFFFAOYSA-N 207.273 1.848 0 50 BDAA CN1CCC(NC(=O)c2cccs2)CC1 4127212 GZFGJIVCLXLOOJ-UHFFFAOYSA-N 224.329 1.572 0 50 BDAA Nc1cc2c3c(cccc3c1)C(=O)NC2=O 116536806 XSWMKHWNNALEMD-UHFFFAOYSA-N 212.208 1.306 0 50 BDAA COC(=O)c1ccc(CN2CCC[C@@H]2CO)cc1 23280185 XBSBBFKKDNXOBK-CYBMUJFWSA-N 249.310 1.430 0 50 BDAA Clc1ccc(I)nn1 20358093 PNEPCDPKMXJYIQ-UHFFFAOYSA-N 240.431 1.735 0 50 BDAA COc1ncncc1I 39020211 HUCADZJNOMQGEE-UHFFFAOYSA-N 236.012 1.090 0 50 BDAA O=C(N[C@H]1CCOC1=O)OCc1ccccc1 392026 FKWDZIFOVOUDAG-JTQLQIEISA-N 235.239 1.228 0 50 BDAA biogenic,in-vitro CCn1ncc(C(=O)Nc2cc(C)on2)c1C 376113 AZUDRWNDXMLZGZ-UHFFFAOYSA-N 234.259 1.760 0 50 BDAA CCc1ccccc1-n1c(C)n[nH]c1=O 65434221 ZYJQBQCRYCSARB-UHFFFAOYSA-N 203.245 1.431 0 50 BDAA CCOc1ccc(Br)cc1C(N)=O 3652425 GYBYBNXUVMGMLC-UHFFFAOYSA-N 244.088 1.947 0 50 BDAA Cc1nc(C)c(N2C(=O)[C@H](C)N=C2O)s1 328594751 AYNAHKNFHGJMSL-BYPYZUCNSA-N 225.273 1.409 0 50 BDAA CN(CC(=O)O)C(=O)c1cccc2c1CCC2 153182366 RZHDKDYXDIIJRF-UHFFFAOYSA-N 233.267 1.332 0 50 BDAA C[C@@H]1CCC[C@@H](OCC(=O)N(C)CC(=O)O)C1 237410095 HIPYYPQUEPAWOX-NXEZZACHSA-N 243.303 1.125 0 50 BDAA CN1CCN(c2cc(Cl)nc(Cl)n2)CC1 86014506 WMLOWDFRQIVNAB-UHFFFAOYSA-N 247.129 1.535 0 50 BDAA NCc1cc(F)cnc1Br 95616403 PFFHGFNYXTUQFZ-UHFFFAOYSA-N 205.030 1.442 0 50 BDAA in-vitro O=C(NC[C@H]1CCCO1)[C@H]1C[C@H]2CC[C@H]1C2 244177741 VHHHQUYMXWGGKH-YFKTTZPYSA-N 223.316 1.718 0 50 BDAA CCC[C@H](NC(=O)CSC)c1nccn1C 534585034 TWBVUFCCPLGQOP-VIFPVBQESA-N 241.360 1.741 0 50 BDAA COC(=O)c1cc2c(O)cc(C)cc2[nH]1 261040139 CODYZQJZHOPLFZ-UHFFFAOYSA-N 205.213 1.969 0 50 BDAA COC(=O)[C@@H]1C[C@@H](N)CC[C@H]1C(C)(C)C 725359748 QJYMWZOGCQSWAG-IVZWLZJFSA-N 213.321 1.949 0 50 BDAA CN(CCn1ccnc1)C(=O)C1CC=CC1 584890966 MTOZVGTXAAFXNE-UHFFFAOYSA-N 219.288 1.308 0 50 BDAA C[C@H]1CCCN(C(=O)Cn2ccc(=O)cc2)CC1 584899092 JLPUNFYXDZENPF-LBPRGKRZSA-N 248.326 1.497 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@@](F)(C(=O)O)C1 47845118 YVMHYDQOUZWQQA-JTQLQIEISA-N 233.239 1.420 0 50 BDAA in-vitro CC(C)(CCO)c1ccccc1OCC(N)=O 408518346 BRWWJPKXPJPEJY-UHFFFAOYSA-N 237.299 1.211 0 50 BDAA Cn1ncnc1NC(=O)Nc1ccsc1 170605382 YAXVMVCRQKBIFK-UHFFFAOYSA-N 223.261 1.521 0 50 BDAA CNc1nc(C)nc2ccc(OC)cc12 170615556 GJQCNZPRHYKCEX-UHFFFAOYSA-N 203.245 1.989 0 50 BDAA COC(=O)[C@@H]1CCC[C@@H]1NCc1cccc(O)c1 225396926 JESCDOWVVZVPIT-OLZOCXBDSA-N 249.310 1.824 0 50 BDAA CNC(=O)c1c(F)ccc(OC)c1OC 188211705 JHSHWDZQKDHLQX-UHFFFAOYSA-N 213.208 1.203 0 50 BDAA CO[C@H]1C[C@@H](NS(=O)(=O)C2CC2)C12CCC2 562783805 LREGLAFRONEUSC-ZJUUUORDSA-N 245.344 1.026 0 50 BDAA c1ccc(CCCc2nnc3n2CCOC3)cc1 569021277 SROQEYRULHRBFW-UHFFFAOYSA-N 243.310 1.984 0 50 BDAA CC(=O)N[C@@H](C)c1nc(C(=O)O)c(C)s1 907113664 RXWUYKWGJQPLHJ-BYPYZUCNSA-N 228.273 1.347 0 50 BDAA Cc1ccc(-c2nccn2C[C@H](C)N)cn1 1875247230 GOBPNIIEJHOEDQ-VIFPVBQESA-N 216.288 1.601 0 50 BDAA COC(=O)C1CCN(C(=O)c2ccccc2)CC1 30939 PDLOAYCUUZVBRH-UHFFFAOYSA-N 247.294 1.712 0 50 BDAA Cc1ccc(N2C(=O)CNC2=S)cc1 3407924 BASBEHFTNXQKBI-UHFFFAOYSA-N 206.270 1.216 0 50 BDAA in-vitro CCOC(=O)C[C@@H](CC(C)=O)C(=O)OCC 3965614 AAPVOVKOHNCXJA-SECBINFHSA-N 230.260 1.098 0 50 BDAA in-vitro Cc1ccc(NC(=O)CN(C)C)cc1N 8703611 IBGAKHZETFCTLJ-UHFFFAOYSA-N 207.277 1.077 0 50 BDAA in-vitro CSc1cccnc1N1CCNCC1 1775964862 IQKYOUUKDAWMGU-UHFFFAOYSA-N 209.318 1.213 0 50 BDAA COc1ccc(-c2cc(N)n(C)n2)cc1OC 11851213 VKVFNEGAFWMOFI-UHFFFAOYSA-N 233.271 1.687 0 50 BDAA CC(C)CC(=O)N1CCC[C@H](C(=O)O)C1 11891221 KXYNKCSURBGGRR-VIFPVBQESA-N 213.277 1.356 0 50 BDAA Cc1cc2[nH]c(Cc3ccccc3)cc(=O)n2n1 18127028 SYUQXZKRCPMGQG-UHFFFAOYSA-N 239.278 1.922 0 50 BDAA C=CC(=O)N[C@@H]1CC[C@H]2SCCS[C@H]12 1120552878 NWVOAJZPINLANJ-NQMVMOMDSA-N 229.370 1.668 0 50 BDAA Cc1nccn1CCCN(C)C[C@@H]1CCOC1 336711418 RFCAKSBLBVMVIO-ZDUSSCGKSA-N 237.347 1.550 0 50 BDAA CCCN1CCC[C@@H](N=c2cc[nH]cc2F)C1 952974559 BDHZCUVVNFXMNZ-LLVKDONJSA-N 237.322 1.929 0 50 BDAA C[C@@](CCc1ccco1)(C(=O)O)n1cnnc1 2325771538 MXNPJABMADTEIA-LLVKDONJSA-N 235.243 1.304 0 50 BDAA CC[C@@H](C)NC(=O)COc1ccc(OC)cc1 455214 JMPLRDMJVHBXRI-SNVBAGLBSA-N 237.299 1.989 0 50 BDAA O=C(Nc1ccccc1)c1ccc(O)nn1 535232 DYGTZZJXDCTKNJ-UHFFFAOYSA-N 215.212 1.435 0 50 BDAA COc1cccc(NC(=O)c2cnsn2)c1 613587 QHITXHNQOFYRKM-UHFFFAOYSA-N 235.268 1.799 0 50 BDAA C[C@H](Oc1ccc(Br)cc1)C(N)=O 616095 GBEDJWZQBGSKBM-LURJTMIESA-N 244.088 1.702 0 50 BDAA Nc1nnc([C@@H]2CCCC[C@@H]2C(=O)O)s1 618756 OCGXJHZVJKDUMY-RITPCOANSA-N 227.289 1.479 0 50 BDAA O=C(O)C12C[C@@H]3C[C@H](C1)CC(n1cncn1)(C3)C2 997150 NTUMBFHGMUZUBG-ASZHBFLOSA-N 247.298 1.658 0 50 BDAA CC(=O)Nn1c(C(C)C)nc2ccccc2c1=O 2548336 IABUZCGOUHAHQF-UHFFFAOYSA-N 245.282 1.610 0 50 BDAA O=C(O)CCn1c(=O)oc2cc(Cl)ccc21 4218219 MFDFGXAEYPOBHG-UHFFFAOYSA-N 241.630 1.723 0 50 BDAA COC(=O)CSc1ncn(-c2ccccc2)n1 4512116 SHLKJVBIJFVZTA-UHFFFAOYSA-N 249.295 1.532 0 50 BDAA COc1cc(C)c(C=O)c(OC)c1OC 2566022 OMDNFMOQYYDECR-UHFFFAOYSA-N 210.229 1.833 0 50 BDAA in-vitro Cc1c(C)[n+]([O-])cn1[C@H](CC(C)C)C(=O)O 5031270 BBAGWYXCCVYCHR-SNVBAGLBSA-N 226.276 1.410 0 50 BDAA CCOCc1nncn1-c1ccc(OC)cc1 67909066 VDGVGTYPTLFEKT-UHFFFAOYSA-N 233.271 1.812 0 50 BDAA O=C(Cc1cncnc1)OCCCC(F)(F)F 253424594 IGEYKBOOIYEFDI-UHFFFAOYSA-N 248.204 1.905 0 50 BDAA C[C@H]1CCCN(c2ncc(F)cn2)[C@@H]1C(=O)O 235651061 YIZWCMBJNCCKGX-CBAPKCEASA-N 239.250 1.305 0 50 BDAA Cc1c(S(=O)(=O)O)cnn1-c1ccccc1 72233426 UJMHYBRICVZOGP-UHFFFAOYSA-N 238.268 1.427 0 50 BDAA C[C@]1(C(=O)N[C@@H]2CCSC2)CC1(F)F 335540657 SIQGCNAJDXHBFU-HTRCEHHLSA-N 221.272 1.653 0 50 BDAA O=C(Cc1ccncc1)N1CCC(F)(F)C1 335971241 XDYNEHBACISDKM-UHFFFAOYSA-N 226.226 1.492 0 50 BDAA N[C@@H]1CCCCCC[C@H]1C(=O)NC1CCC1 336518666 ZHIPKRUAHPGZMQ-VXGBXAGGSA-N 224.348 1.953 0 50 BDAA CC(C)[C@H](N)C(=O)OCc1ccccc1 35051065 YIRBOOICRQFSOK-NSHDSACASA-N 207.273 1.713 0 50 BDAA in-vitro CCn1cc(CNc2ccnc(C)n2)cn1 286415532 PLVIFAHXUFTKKF-UHFFFAOYSA-N 217.276 1.614 0 50 BDAA C/C=C(\C)C(=O)NCC(=O)Nc1cccnc1 176280135 IKAGRQXKCQKLOG-YCRREMRBSA-N 233.271 1.103 0 50 BDAA CO[C@@H]1CC[C@@H](C(=O)N2CC(OC(F)F)C2)C1 613765871 LQXKFUYVUAPTJN-HTQZYQBOSA-N 249.257 1.252 0 50 BDAA Cc1cc(C)n(CC2CC2)c(=O)c1C(=O)O 82687463 PRBUBVPDXFFYAG-UHFFFAOYSA-N 221.256 1.573 0 50 BDAA C[C@]12CCN(c3cnccn3)C[C@@H]1C2(F)F 292092858 YTDMPLIXMGOIAV-WPRPVWTQSA-N 225.242 1.958 0 50 BDAA CNC[C@@H]1CCCN1C(=O)Cc1ccc(C)nc1 269186445 GLDASHBYNZASMT-ZDUSSCGKSA-N 247.342 1.143 0 50 BDAA CC1(C)[C@H](NC(=O)NC2CCC2)[C@@H]2CCO[C@H]21 245344025 WYWKDYSMHVBAGB-HBNTYKKESA-N 238.331 1.652 0 50 BDAA CCOC(=O)[C@]1(c2ccccc2)CCC(=O)NC1 248289893 KGVOSBMAMZNMNM-CQSZACIVSA-N 247.294 1.398 0 50 BDAA COc1ccc(/C=[N+]2/CCC(S)=N2)cc1 263620209 YWVCNFNZWSIXSH-JYRVWZFOSA-O 221.305 1.774 0 50 BDAA C=CC(=O)N1CCC[C@@H]([C@@H]2CCCCO2)C1 952884642 JMCQOWPYIANYAU-NEPJUHHUSA-N 223.316 1.980 0 50 BDAA CC(C)N(C)C[C@@H](C)NCCc1cn[nH]c1 952974744 OXVHLZAAOOYZPM-LLVKDONJSA-N 224.352 1.271 0 50 BDAA C=CC(=O)Nc1cc(O)nc2c1CCC2 1775988748 FSGGQVUJJLUUAQ-UHFFFAOYSA-N 204.229 1.400 0 50 BDAA NC(=O)CC(=O)Nc1cccc(Cl)c1Cl 1775956274 HYEDKCBDZMIMIY-UHFFFAOYSA-N 247.081 1.807 0 50 BDAA CC(C)(C)OC(=O)N1CCN2C(=O)OC[C@H]2C1 51943260 VLZMZZGTQZIUNF-MRVPVSSYSA-N 242.275 1.058 0 50 BDAA in-vitro CCn1ncnc1CN(C#N)c1ccc(F)cc1 225643782 LBTLVWFWHGAOKA-UHFFFAOYSA-N 245.261 1.925 0 50 BDAA CC(C)Oc1ccccc1NS(C)(=O)=O 70263142 DJZTWORKNOBBAA-UHFFFAOYSA-N 229.301 1.845 0 50 BDAA O=C(O)[C@H]1[C@H]2C[C@@]1(c1ccccc1)CO2 722009953 SDNCXHWVQSCSRW-FOGDFJRCSA-N 204.225 1.428 0 50 BDAA NC1CCN(C(=O)NC2CCCCC2)CC1 5001288 WFZQUKAHIZQDSF-UHFFFAOYSA-N 225.336 1.452 0 50 BDAA CC[C@@H](CO)NC(=O)Nc1ccccc1 406687 NACKZCSHWLBRRI-VIFPVBQESA-N 208.261 1.579 0 50 BDAA Cn1cc(OCC2CC(F)(F)C2)cn1 307027615 BBNZEFIHSMNBMN-UHFFFAOYSA-N 202.204 1.844 0 50 BDAA C[C@H](OCC1CC1)C(=O)N1CCOC(C)(C)C1 119577020 YCXQUOKZYREWIJ-JTQLQIEISA-N 241.331 1.439 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@H]2CCNC[C@@H]21 12506740 ITVHTQLHEQGQNG-IUCAKERBSA-N 212.293 1.215 0 50 BDAA in-vitro CCSc1ncc(/C=C/C(=O)O)cn1 14608595 PUALAWUDGDHFPC-ONEGZZNKSA-N 210.258 1.686 0 50 BDAA in-vitro C[C@@H]1Nc2ccc(C(=O)O)cc2NC(=O)[C@H]1C 157836409 IOXGTTCBYJXFLD-BQBZGAKWSA-N 234.255 1.773 0 50 BDAA CC(=O)N(C)c1ccc(C)cc1C(=O)O 16623629 ILDFIRWXTXROKG-UHFFFAOYSA-N 207.229 1.676 0 50 BDAA N[C@@H](C(=O)NC1CCCC1)c1ccccc1 19503891 ZTNLBTDECKYBAZ-GFCCVEGCSA-N 218.300 1.745 0 50 BDAA COc1ccc(OCCC[S@@](=O)O)cc1 203752105 PRNHZXXBQBAWHZ-UHFFFAOYSA-N 230.285 1.686 0 50 BDAA c1cn([C@@H]2C[C@H]3OCC[C@H]32)c(-c2cnc[nH]2)n1 1875245161 MPNIJGIJIQUHSK-JMJZKYOTSA-N 230.271 1.623 0 50 BDAA C[C@@H]1C[C@@H](NC(=O)[C@H](N)c2ccccc2)CCO1 235374207 IHHPHBUDZBWBPH-KGYLQXTDSA-N 248.326 1.370 0 50 BDAA C[C@H](c1ccco1)N(C)C(=O)[C@H]1C[C@@H]1C(=O)O 262580696 FNHDGYKMKZFUKI-VGMNWLOBSA-N 237.255 1.520 0 50 BDAA COC(=O)c1cc(OC)c(OC)c(OC)c1 57165 KACHFMOHOPLTNX-UHFFFAOYSA-N 226.228 1.499 0 50 BDAA biogenic,in-vitro Nc1ccccc1S(=O)(=O)C(F)F 101511 SNDCVGFGRZLIDQ-UHFFFAOYSA-N 207.201 1.265 0 50 BDAA in-vitro Cc1cc(NC(=O)CN2CCCC2)no1 140960 RROWOCBQCQDWME-UHFFFAOYSA-N 209.249 1.017 0 50 BDAA COC(=O)c1ccc2nc(N)sc2c1 350743 DNGZINUIRBDWED-UHFFFAOYSA-N 208.242 1.665 0 50 BDAA Cc1nn(CC(=O)O)c(C)c1Br 335388 DBQZMBXCYZSMDQ-UHFFFAOYSA-N 233.065 1.347 0 50 BDAA CCN(CC)C(=O)Oc1cnccc1C(=O)O 1433313 RHWZUWMMDWXKLZ-UHFFFAOYSA-N 238.243 1.620 0 50 BDAA NCc1ccc(O)c(Br)c1 2524598 AOZGJQUAZCZJOH-UHFFFAOYSA-N 202.051 1.613 0 50 BDAA in-vitro O=C(O)[C@@H]1C[C@@H](Cc2cccs2)CN1 4241533 AAMQQBXBFQNULK-APPZFPTMSA-N 211.286 1.353 0 50 BDAA O=C1CCC(=O)N1OCc1ccc(F)cc1 4813571 NKBLURRNMUEANX-UHFFFAOYSA-N 223.203 1.406 0 50 BDAA CSc1nc2nc3c(cn2n1)C(=O)C[C@H](C)C3 8731916 CSOZUTGWVDLKQK-ZCFIWIBFSA-N 248.311 1.611 0 50 BDAA c1cncc(NCCN[C@@H]2CCSC2)c1 65404824 PALZLRKGFMTXJS-LLVKDONJSA-N 223.345 1.589 0 50 BDAA Fc1ccc(N2CC[C@@]3(CCOC3)C2)nc1 252492655 MRRHRARPYDJBJG-GFCCVEGCSA-N 222.263 1.838 0 50 BDAA C[C@]12CNC[C@@H]1COC(=O)N2Cc1ccccc1 407947218 DBECMDFGGFMQBP-OCCSQVGLSA-N 246.310 1.617 0 50 BDAA COC[C@H](C)NCCNc1cc(C)ccn1 65493091 XTPUHUOZEAHESK-NSHDSACASA-N 223.320 1.426 0 50 BDAA NC[C@@H]1CCN(c2nc3ccccc3o2)C1 34924836 PQZFDYSRUAOWBM-VIFPVBQESA-N 217.272 1.613 0 50 BDAA CC(=O)c1ccc(N2CCC(C(N)=O)CC2)cc1 1389433 CLEJHFDPZZETOQ-UHFFFAOYSA-N 246.310 1.591 0 50 BDAA O=C(O)[C@@H]1CC[C@H](C(=O)O)N1Cc1ccccc1 6529517 QREMUNONTQIPQO-PHIMTYICSA-N 249.266 1.189 0 50 BDAA Cc1cccnc1CN1CCO[C@H](CF)C1 334827641 HCWAKJLVAMZAHF-LLVKDONJSA-N 224.279 1.560 0 50 BDAA C[C@@]1(C(=O)N2CC(OC(F)F)C2)CCCOC1 335776228 RNKJJIAJGMYPPI-LLVKDONJSA-N 249.257 1.253 0 50 BDAA CCCc1nc(N2C[C@H]3[C@@H]4CC[C@@H](O4)[C@H]3C2)no1 72154496 VDWAORXOFGXZNF-CKIJPRSSSA-N 249.314 1.636 0 50 BDAA COCC(=O)Nc1cccc([C@@H](C)C(=O)O)c1 263342716 SJZSZDKUFUGUEX-MRVPVSSYSA-N 237.255 1.460 0 50 BDAA CN[C@@H]1CCCN(C(=O)/C=C/c2cccnc2)C1 133706762 SJRCDSGTDHLDSW-KTRBRXNASA-N 245.326 1.305 0 50 BDAA Cc1ccc(Br)c(C(N)=O)c1 84193126 DDLKZVKEMMUFKO-UHFFFAOYSA-N 214.062 1.856 0 50 BDAA O=C(O)c1nn(Cc2ccccc2)nc1Cl 43191118 BCKOLQGUEQNBOG-UHFFFAOYSA-N 237.646 1.678 0 50 BDAA C[C@@H](C(=O)N1CC[C@@H](C(=O)O)C1)c1cccnc1 178258749 SYBBUWGNYIKELO-MWLCHTKSSA-N 248.282 1.118 0 50 BDAA NCc1cc(Br)cnc1F 95630938 ZUKFVBVXPYZXBQ-UHFFFAOYSA-N 205.030 1.442 0 50 BDAA C=CC(=O)Nc1nc2ccc(Cl)cn2n1 863971315 OLEKABDYXVXLBD-UHFFFAOYSA-N 222.635 1.507 0 50 BDAA C[C@@H]1C[C@H]1C(=O)NC[C@H]1COc2ccccc2O1 618011888 JQUMIPASMNSTDB-OUAUKWLOSA-N 247.294 1.599 0 50 BDAA O=C(O)c1cc(OC(F)F)c(F)cn1 263622765 ASHYTZJAQWUHIG-UHFFFAOYSA-N 207.107 1.520 0 50 BDAA CC(=O)N1CC[C@@H](CCC(=O)O)[C@H](C)C1 872324760 OATUADANJMRUDQ-PSASIEDQSA-N 213.277 1.356 0 50 BDAA CN(C)C(=O)CCCOc1ccccc1 2734042 KAMONQVAXNVFDC-UHFFFAOYSA-N 207.273 1.934 0 50 BDAA C[C@H]1CCCN(C(=O)c2cn3ccncc3n2)C1 1875273684 BQGPUIFFVFOZCS-JTQLQIEISA-N 244.298 1.601 0 50 BDAA CC(C)(C)c1noc(=O)n1Cc1nccs1 1875316175 YTRMTPWKUJZGED-UHFFFAOYSA-N 239.300 1.639 0 50 BDAA C=CC(=O)N[C@H]1CCN(C2CCCCC2)C1=O 1356521067 OVQSGFCCTLRKEA-NSHDSACASA-N 236.315 1.222 0 50 BDAA COc1cc(Br)cnc1F 88190249 KWAGWMGOGGVRHV-UHFFFAOYSA-N 206.014 1.992 0 50 BDAA in-vitro COc1ccnc(C(=O)NCc2ccoc2)c1 172235734 RNIZWGMSUBVLKA-UHFFFAOYSA-N 232.239 1.613 0 50 BDAA C=Cc1ccc(C(=O)N(C)CCN(C)C)cc1 201497066 MCRBNAIJSKJSCS-UHFFFAOYSA-N 232.327 1.963 0 50 BDAA C1CC2(CCO1)CCN(c1nnc(C3CC3)o1)C2 408109325 XYAQIXZWRYTYKX-UHFFFAOYSA-N 249.314 1.954 0 50 BDAA C[C@H](N)C(=O)N1CCC[C@H]2CCC[C@@H](C)[C@@H]21 195542314 BGLHZGJZCRWPCM-KXNHARMFSA-N 224.348 1.761 0 50 BDAA O=C(O)CC(CC(=O)O)c1ccccc1 406946 RZOKZOYSUCSPDF-UHFFFAOYSA-N 208.213 1.720 0 50 BDAA in-vitro COc1cc2cc(C(=O)O)[nH]c2cc1OC 489590 UZHQHNDRVITJPL-UHFFFAOYSA-N 221.212 1.883 0 50 BDAA biogenic,in-vitro CC(C)(C)OC(=O)N1CCO[C@H]2CC[C@H]1[C@H]2O 306502414 ORRRMIVPONXXNG-LPEHRKFASA-N 243.303 1.146 0 50 BDAA in-vitro NC(=O)COc1ccc(Cl)cc1C=O 2848303 JHDDXYAHRSNFQX-UHFFFAOYSA-N 213.620 1.017 0 50 BDAA in-vitro Nc1cc2c(cc1Br)OCCO2 3887701 RSBPTTBZKJYYLM-UHFFFAOYSA-N 230.061 1.803 0 50 BDAA in-vitro Cc1nc(-c2ccc(C(=O)O)cc2)no1 4200671 DTKAUYQBZSOHRJ-UHFFFAOYSA-N 204.185 1.743 0 50 BDAA in-vitro CCOC(=O)[C@H]1CNC[C@@]1(C)C(F)(F)F 233698316 LXMUXFOWYQCLLQ-HTRCEHHLSA-N 225.210 1.338 0 50 BDAA Cc1cccc2c(O)c(C(=O)O)cnc12 8804270 UJIRBIMPTSELQD-UHFFFAOYSA-N 203.197 1.947 0 50 BDAA in-vitro C[C@@H](C(=O)N1CCC[C@@H]1C(=O)O)c1cccnc1 237453602 DEEFIDSIQKPVOF-MWLCHTKSSA-N 248.282 1.261 0 50 BDAA Cc1nc(C)c(C(=O)NC2(CO)CC=CC2)o1 1857692265 WPSFTFAOZVFPGB-UHFFFAOYSA-N 236.271 1.102 0 50 BDAA CNC(=S)Nc1ccc(OC)c(OC)c1 13482772 OMRDTGAIPWLAGD-UHFFFAOYSA-N 226.301 1.620 0 50 BDAA CSC(C)(C)CN[C@H](C)C[C@H]1CC(=O)N1 1616029145 PKXOEEOOMPBUHJ-BDAKNGLRSA-N 230.377 1.385 0 50 BDAA CCC=CCCN1C[C@H](F)C[C@H]1C(N)=O 1857533420 AWCZLFVHVJUANA-ZJUUUORDSA-N 214.284 1.240 0 50 BDAA O=C1NC(=O)/C(=C\c2ccccn2)S1 11535735 NYTMYQRFLUTBEL-FNORWQNLSA-N 206.226 1.406 0 50 BDAA CC(=O)N1C[C@H](N2CCCC2)C[C@H]1C(C)C 1647871579 GOPCJRNTMIHAQG-OLZOCXBDSA-N 224.348 1.728 0 50 BDAA Cc1cc(N2CCC(C)CC2)c2nncn2n1 16622992 IPSYQTVKUBEBTD-UHFFFAOYSA-N 231.303 1.669 0 50 BDAA OCCN1CCN(CCCc2ccccc2)CC1 19633211 HKUXHSCFXIALMS-UHFFFAOYSA-N 248.370 1.229 0 50 BDAA COc1ccc(S(=O)(=O)CC2CC2)cc1 151672672 IGLFAWIQAIXNEU-UHFFFAOYSA-N 226.297 1.879 0 50 BDAA Cc1ccccc1NC(=O)[C@H]1CCC(=O)N1 174540 QDSSBKISDUDIEU-SNVBAGLBSA-N 218.256 1.212 0 50 BDAA in-vitro O[C@H](c1ccc(F)cc1)C1CCNCC1 4343367 GEOSFHFASCZYCA-GFCCVEGCSA-N 209.264 1.859 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CC[C@@H](N)[C@@H](F)C1 36373233 ZQRYPCAUVKVMLZ-JGVFFNPUSA-N 218.272 1.293 0 50 BDAA in-vitro CC(C)n1ccc(C(=O)N[C@@H](C)c2cn[nH]c2)n1 270259837 QHPDBVSHOUJULP-VIFPVBQESA-N 247.302 1.678 0 50 BDAA C[C@@H]1CC[C@@H](C)N1C(=O)c1n[nH]c2c1CCC2 135234942 QQICTZOSVFCIIF-RKDXNWHRSA-N 233.315 1.911 0 50 BDAA O[C@H]1CCN(Cc2ccc(Cl)cc2)C1 212927 NVBPYTSZAGPUJC-NSHDSACASA-N 211.692 1.907 0 50 BDAA Nc1ccccc1S(=O)(=O)N1CCCCC1 873646 MEGLFBQSMMSXDO-UHFFFAOYSA-N 240.328 1.443 0 50 BDAA Cc1cccc(OCCCNCCO)c1 2902112 NYADCRIOBYPSKO-UHFFFAOYSA-N 209.289 1.346 0 50 BDAA O=C(Nc1ccccc1)NC1(C(=O)O)CC1 3163616 KASHWSVEEFASJO-UHFFFAOYSA-N 220.228 1.425 0 50 BDAA CCOC(=O)c1c[nH]nc1C(F)(F)F 8729928 VYXIHSAEOXPAEY-UHFFFAOYSA-N 208.139 1.605 0 50 BDAA in-vitro CCOC(=O)C1=COc2ccccc2O1 22204211 HYAIFRZTFJBMMC-UHFFFAOYSA-N 206.197 1.862 0 50 BDAA CC(C)Oc1ccc(CNS(C)(=O)=O)cc1 20109004 XAZYDUNGRGBEQX-UHFFFAOYSA-N 243.328 1.523 0 50 BDAA O=C(O)[C@H]1CC[C@@H](C(=O)Nc2cccnc2)C1 170622813 PQBMVWLBQUERBG-BDAKNGLRSA-N 234.255 1.521 0 50 BDAA Cc1cccc(C(=O)N2CC[C@@H](N)C2)c1F 125870321 VVDAJEGLCVZFHJ-SECBINFHSA-N 222.263 1.307 0 50 BDAA Cc1ccc(C)c(C(=O)n2cnnc2N)c1 514784 YZMUEWQJIGOEBX-UHFFFAOYSA-N 216.244 1.166 0 50 BDAA OCCN1CCC(c2ccccc2)CC1 1662183 MCZUBQLMYYFSGO-UHFFFAOYSA-N 205.301 1.858 0 50 BDAA CCc1noc(CN(C)C(=O)C2(C)CC2)n1 153204286 VENPOVREYCBMTJ-UHFFFAOYSA-N 223.276 1.391 0 50 BDAA O=S(=O)(c1ccc(F)c(F)c1)n1cccn1 6741508 WYCYFBWFOOZMME-UHFFFAOYSA-N 244.222 1.398 0 50 BDAA O=c1[nH]c2cc(F)ccc2n1C1CCNCC1 34156084 QXPKJUZDMPPKPR-UHFFFAOYSA-N 235.262 1.393 0 50 BDAA Cc1cccc2c(=O)nc(N3CCOCC3)oc12 71774266 RXSQQZJWJXKFMK-UHFFFAOYSA-N 246.266 1.333 0 50 BDAA Cc1cc(F)ccc1OCc1cnnn1C 289488617 YTKADDCIFHWBGL-UHFFFAOYSA-N 221.235 1.842 0 50 BDAA OC1(c2cccc(Br)c2)COC1 95699107 YPFCZNOBTKPTHB-UHFFFAOYSA-N 229.073 1.667 0 50 BDAA Cc1noc(C)c1-c1nc([C@H]2CCOC2)no1 96138039 UDZNNYVPPICUHH-QMMMGPOBSA-N 235.243 1.845 0 50 BDAA CCC1=NO[C@H](Cn2ncn3cccc3c2=O)C1 95384252 LRFOGAURHLEMEA-JTQLQIEISA-N 246.270 1.051 0 50 BDAA O=C(O)c1cc2c(s1)C[S@@](=O)C2 238636500 CFWHWMPELVHFHM-LBPRGKRZSA-N 202.256 1.209 0 50 BDAA C[C@@]1(F)CCCN(Cc2cncnc2)C1 296127124 UDWFDIXXXUUVKE-LLVKDONJSA-N 209.268 1.801 0 50 BDAA Cc1c[nH]c(CN(C)CC[C@H]2CCCN2C)n1 244852692 UWVVMNGWBLJTGC-GFCCVEGCSA-N 236.363 1.634 0 50 BDAA COC(=O)[C@@H]1CCN1c1cccc(C)c1C(=O)O 725345186 HXOWUCMIQWSSTB-JTQLQIEISA-N 249.266 1.445 0 50 BDAA CC(C)(C)OC(=O)N[C@@H]1[C@H]2CCCCN[C@@H]21 950756085 KLSOXZVGCGFOFI-LPEHRKFASA-N 226.320 1.652 0 50 BDAA COC1(c2noc([C@@H](O)C3CC3)n2)CCCC1 952881712 ITEKDIHSJBXABE-VIFPVBQESA-N 238.287 1.929 0 50 BDAA O=Cc1cnc2cnc(Br)cn12 40448555 ACHQWGTUYSXVOI-UHFFFAOYSA-N 226.033 1.304 0 50 BDAA in-vitro C[C@H]1COCCCN1c1ncccc1C#N 398914446 PDSZKGFDZXGNDW-JTQLQIEISA-N 217.272 1.568 0 50 BDAA C[C@H](C(=O)O)[C@@H](C)C(=O)NCC(C)(C)C1CC1 725263317 JFVMJLXMNIEOLE-BDAKNGLRSA-N 241.331 1.896 0 50 BDAA NCC1CCN(Cc2cc(O)cc(F)c2)CC1 223551868 QAKWJQLTXFRNIM-UHFFFAOYSA-N 238.306 1.702 0 50 BDAA O=C1COC[C@H](C[C@@H]2CNc3ccccc32)N1 225411884 MQPYKPGQGLLVLK-ZJUUUORDSA-N 232.283 1.101 0 50 BDAA COCCC1CN(c2ncnc3[nH]ccc23)C1 664192305 AYESLLUOJNYVEO-UHFFFAOYSA-N 232.287 1.431 0 50 BDAA Cc1ccc(-c2nccn2[C@H](C)CO)nc1 1875242273 QJUIUEVHYQXEAT-SNVBAGLBSA-N 217.272 1.807 0 50 BDAA COC(=O)C1(c2cccc(CO)c2)CC1 230571949 LTLGOSZEOVNTPP-UHFFFAOYSA-N 206.241 1.384 0 50 BDAA in-vitro C[C@H]1CNCCN1C(=O)CCCc1ccccn1 125396227 NHAAVMMDEBWKKP-LBPRGKRZSA-N 247.342 1.225 0 50 BDAA CC(C)[C@@H]1C=CCN1C(=O)c1ccno1 1857690679 LCMBDOVNLDYWCE-VIFPVBQESA-N 206.245 1.711 0 50 BDAA c1ccc2c(c1)ncn2CN1CCOCC1 19928446 PBSHUGRPQUPJAQ-UHFFFAOYSA-N 217.272 1.326 0 50 BDAA O=C(O)c1csc(-c2ccncc2)n1 113265 COOQMBOJAAZEIR-UHFFFAOYSA-N 206.226 1.903 0 50 BDAA in-vitro CCCCNS(=O)(=O)c1ccc(N)cc1 1761870 XXRNQEBDIQPZRC-UHFFFAOYSA-N 228.317 1.347 0 50 BDAA in-vitro CC(C)(C)OC(=O)N[C@H]1CCCCNC1=O 2578112 AQKNKAUJTJFUMG-QMMMGPOBSA-N 228.292 1.180 0 50 BDAA in-vitro OC[C@@H]1C[C@@H](O)CN1Cc1ccc2occc2c1 334583473 RWKHDMJJOQDBPK-QWHCGFSZSA-N 247.294 1.360 0 50 BDAA CN(Cc1cccc(O)c1)C(=O)C[C@H]1CCOC1 584148753 LEDJLUGZQBQJTJ-GFCCVEGCSA-N 249.310 1.777 0 50 BDAA Cc1cn(C)nc1CN[C@@H]1CCNC12CCC2 903769463 GQKHELRZBBCNNK-GFCCVEGCSA-N 234.347 1.103 0 50 BDAA Cc1cnc(Nc2c(C)n[nH]c2C)nc1N(C)C 2100482400 WRMAAGDNJHZVQA-UHFFFAOYSA-N 246.318 1.935 0 50 BDAA O[C@]1(c2cc[nH]n2)CCN(CC2CCCC2)C1 2325772046 QMNJCSOWOCUVTF-CYBMUJFWSA-N 235.331 1.493 0 50 BDAA O=C(O)c1cc(C(=O)O)n(Cc2ccccc2)n1 2519565 CNEVJOOKMFYKCN-UHFFFAOYSA-N 246.222 1.328 0 50 BDAA Cc1cc(C(F)(F)F)nn1[C@@H](C)C(=O)O 2732148 CJXYLBTXKQWNPH-YFKPBYRVSA-N 222.166 1.856 0 50 BDAA CNS(=O)(=O)c1ccc(OC)c(C(C)C)c1 8040807 QPRHXPJUBKGWAI-UHFFFAOYSA-N 243.328 1.727 0 50 BDAA C/C=C/CC(=O)NCC[C@H]1CN(CC)CCO1 67921044 CSPKIUHWHKFKRA-PYEVWLCESA-N 240.347 1.180 0 50 BDAA CCS[C@@H]1CCC[C@@H]1NCCC(=O)NC 233984869 GSTKSZOSMKSBOY-VHSXEESVSA-N 230.377 1.386 0 50 BDAA COc1ccc(OC)c([C@H](O)[C@@H](C)N)c1 57409 WJAJPNHVVFWKKL-RDDDGLTNSA-N 211.261 1.084 0 50 BDAA biogenic,world Cc1c(Cl)c(-c2nnc(S)n2C)nn1C 373203 SMPFMZDAVTXUEA-UHFFFAOYSA-N 243.723 1.466 0 50 BDAA Cc1nc2ccc(NS(C)(=O)=O)cc2o1 1384462 HEEUKDOWPWWLIV-UHFFFAOYSA-N 226.257 1.508 0 50 BDAA C[C@H]1CNCCN1C(=O)/C=C/c1cccc(F)c1 126365034 YJFIJFCGQOKSSE-QRGHLMKCSA-N 248.301 1.659 0 50 BDAA O=C(O)c1ccc(CN2CCC(CO)CC2)o1 36721006 CYACYQZKRMSKGH-UHFFFAOYSA-N 239.271 1.182 0 50 BDAA Cn1cncc1C(=O)N[C@H]1CC[C@@H](F)C1 335675948 QXEMRQYZMXYYGU-SFYZADRCSA-N 211.240 1.041 0 50 BDAA CCOC1CN(C(=O)[C@H]2[C@@H](C)C2(F)F)C1 335984851 GBDKRASFWHVHCX-HTRCEHHLSA-N 219.231 1.135 0 50 BDAA Cc1cc(-c2cnn(C)c2)ccc1OCC(N)=O 32537212 ICYVDZKAIQBIEW-UHFFFAOYSA-N 245.282 1.260 0 50 BDAA CC(C)(C(=O)N[C@@H]1CCSC1)C(F)F 336433314 WDBQJUQPSKCXAW-ZCFIWIBFSA-N 223.288 1.899 0 50 BDAA Cc1ccc(C(=O)NCc2ccc[nH]2)o1 336592306 JBQLLLGHTASQRU-UHFFFAOYSA-N 204.229 1.846 0 50 BDAA CC(C)[C@H](O)CNC(=O)C[C@H]1C[C@H]2CC[C@H]1C2 241630899 PMHDDHBVTYLUMB-WUHRBBMRSA-N 239.359 1.946 0 50 BDAA COC(=O)[C@@H]1CCCC[C@]1(C)C(=O)O 71786869 XYGHTDSWXSMJFG-XVKPBYJWSA-N 200.234 1.441 0 50 BDAA Cc1ccnc(OCC(=O)N2CCCC[C@H]2C)n1 72437717 PMBNISDFYZOYSE-LLVKDONJSA-N 249.314 1.565 0 50 BDAA CCCO[C@@H]1CCCN(C(=O)c2cnco2)C1 223271612 RTXWWNJBPUUOMJ-SNVBAGLBSA-N 238.287 1.706 0 50 BDAA O=C1NCCN[C@@H]1c1ccc(Cl)cc1 41225229 FGSVIJLVGJOUGJ-SECBINFHSA-N 210.664 1.101 0 50 BDAA C[C@@H]1C[C@@H](N2CCC[C@@H](c3ccn[nH]3)C2)C(=O)O1 229220607 ONZMSXVIEJGXSX-CKYFFXLPSA-N 249.314 1.293 0 50 BDAA CC(C)[C@@H]1CN(c2ccncc2)C[C@H]1C(=O)O 91595429 ATSRFZQZTUBDFW-NWDGAFQWSA-N 234.299 1.875 0 50 BDAA C[C@H]1CN(C(=O)c2n[nH]c3c2CCC3)[C@H]1C 294373550 XOYFXXLAUYCPCL-YUMQZZPRSA-N 219.288 1.379 0 50 BDAA O=C(O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)Nc1ccon1 239121190 JMLJCGDCEVJQQD-AKEJEFCPSA-N 248.238 1.136 0 50 BDAA C[C@H]1CN(CCSC(C)(C)C)C[C@H](CO)O1 252499604 SCQRQNCCJODTPG-WDEREUQCSA-N 247.404 1.600 0 50 BDAA COc1cc(C(=O)O)cc(-c2ccncc2)n1 534588911 YQAPACSGHZYNGS-UHFFFAOYSA-N 230.223 1.850 0 50 BDAA C[C@H](Oc1cccc(-c2cncnc2)c1)C(=O)O 534647994 YKMVOWFHHPASOV-VIFPVBQESA-N 244.250 1.996 0 50 BDAA CCOCCC(=O)NCc1nccn1C(C)C 534650532 BBXXSOIHHIFNLB-UHFFFAOYSA-N 239.319 1.507 0 50 BDAA Cc1cc(C)c(CNC(=O)c2[nH]nnc2C)cn1 584898339 VHLMEGURFQVCNT-UHFFFAOYSA-N 245.286 1.055 0 50 BDAA COC(=O)c1ccc2c(c1)C[C@@H]([C@@H](C)N)CO2 675063383 DWECNXLLMVUDKR-LDYMZIIASA-N 235.283 1.372 0 50 BDAA COc1ccc(S(=O)(=O)NC2CC2)cc1F 67631091 SNLMHWTUIDPJFE-UHFFFAOYSA-N 245.275 1.275 0 50 BDAA CC(C)CCC[C@@H](C)NS(C)(=O)=O 2992162 NVYUZNNDJWKTBQ-SECBINFHSA-N 207.339 1.750 0 50 BDAA CCOC(=O)Cc1ccccc1C(=O)OCC 45027583 SOUSURXUEVYGQC-UHFFFAOYSA-N 236.267 1.969 0 50 BDAA in-vitro CCOC1CN(C(=O)OC(C)(C)C)C1 74938072 NUFDXEJEAPMNNX-UHFFFAOYSA-N 201.266 1.642 0 50 BDAA in-vitro COC(=O)[C@H]1C[C@@H]1NC(=O)OC(C)(C)C 91252264 JYDFYTQQOAHATE-BQBZGAKWSA-N 215.249 1.073 0 50 BDAA in-vitro Cc1cc(N2C[C@H](C)[C@H]2C)n2ncnc2n1 663946462 KULHWMRCKKDJQW-IONNQARKSA-N 217.276 1.277 0 50 BDAA c1csc(-c2nccn2[C@@H]2CCNC2)n1 1875251359 BBEKHBHUUBQHOH-MRVPVSSYSA-N 220.301 1.541 0 50 BDAA CCOC(=O)c1ccc(NC(=O)CC(C)=O)cc1 143157 WGVWLSNSCLVHLC-UHFFFAOYSA-N 249.266 1.781 0 50 BDAA in-vitro OC[C@H]1CCCN1Cc1ccc(F)cc1 2382997 GNRVSNDRVLFXJD-GFCCVEGCSA-N 209.264 1.782 0 50 BDAA in-vitro Cc1cccc([S@](=O)Cc2nnc(C)n2C)c1 123423973 FYYPNBHORPGGCD-KRWDZBQOSA-N 249.339 1.740 0 50 BDAA CN1C[C@@H]2CNC[C@H]2[C@@H]1c1ccccc1 238853799 LEIAGDQCKRSLTQ-XQQFMLRXSA-N 202.301 1.509 0 50 BDAA in-vitro O=C(c1ccnc(Cl)c1)N1CCOCC1 19092733 CFQBEUQXLUMNQP-UHFFFAOYSA-N 226.663 1.207 0 50 BDAA in-vitro O[C@H](CCc1ccccc1)C1CCNCC1 19088771 KSJVCEXVUFHCQZ-CQSZACIVSA-N 219.328 1.980 0 50 BDAA in-vitro COc1ccc(C(=O)[C@H]2CCCNC2)cc1OC 11630750 ZAYJPPSSBDHUAG-NSHDSACASA-N 249.310 1.886 0 50 BDAA COC(=O)c1cccc(-c2ccnc(N)n2)c1 169725977 LEKLAXUYPKSYOU-UHFFFAOYSA-N 229.239 1.512 0 50 BDAA CCOC(=O)c1cnn(-c2ccccn2)c1N 181054 UPTKQJLYDVZTKJ-UHFFFAOYSA-N 232.243 1.026 0 50 BDAA in-vitro CCc1nsc(N(C)Cc2c[nH]nc2C)n1 585092143 GTUADUGPUBKFGO-UHFFFAOYSA-N 237.332 1.768 0 50 BDAA CCn1cc(CNc2cc(C)nc(C)n2)cn1 286536154 YWVXPYUFWJLIJI-UHFFFAOYSA-N 231.303 1.922 0 50 BDAA CC[C@H](NC(=O)c1ccn(C(C)C)n1)[C@@H](C)O 331350797 NYFKLPVYFFULOB-ZJUUUORDSA-N 239.319 1.353 0 50 BDAA COc1cc(OC)c(-c2cc(C)[nH]n2)cc1N 2325778134 BUHCJBDIZWVVOA-UHFFFAOYSA-N 233.271 1.985 0 50 BDAA CSc1ccnc(NC(=O)c2ccncn2)n1 1461337736 YHVQZGXNPDOWMB-UHFFFAOYSA-N 247.283 1.241 0 50 BDAA CSc1ccc(CN(CCO)CCO)cc1 41591 IGTPHFVATRLJDJ-UHFFFAOYSA-N 241.356 1.195 0 50 BDAA COC(=O)c1[nH]c2ccccc2c1C(=O)OC 56830 JNRXSMOJWKDVHC-UHFFFAOYSA-N 233.223 1.741 0 50 BDAA COc1ccc([C@@H](C(N)=O)N2CCCC2)cc1 393748 QBDZSPPNNATJJA-LBPRGKRZSA-N 234.299 1.317 0 50 BDAA CC(=O)Nc1nnc(-c2ccccc2)o1 406229 DIZOBXSYWYNPLR-UHFFFAOYSA-N 203.201 1.695 0 50 BDAA NOCCOc1cccc(C(F)(F)F)c1 2573187 DVKKNCOZHBDJHQ-UHFFFAOYSA-N 221.178 1.975 0 50 BDAA O=C(O)c1cccc(-c2ncccn2)c1 2563826 KLTNGIZIUGYITR-UHFFFAOYSA-N 200.197 1.842 0 50 BDAA CC(=O)Nc1n[n+]2cc(C)sc2s1 3136282 OFFRSZQXJCBETB-UHFFFAOYSA-O 214.295 1.210 0 50 BDAA CC[C@H](CO)NS(=O)(=O)c1ccc(C)cc1 3163735 LJSHGNALHZTWHB-SNVBAGLBSA-N 243.328 1.044 0 50 BDAA C[C@H]1CC[C@H](NCCCN2CCOCC2)C1 3681033 DYCKPDCCXCHIEY-STQMWFEESA-N 226.364 1.487 0 50 BDAA O=C(O)c1ccccc1Cn1ccnc1 4384464 RXCZMOPOWGKAPK-UHFFFAOYSA-N 202.213 1.630 0 50 BDAA COC(=O)/C(=C/c1ccc(F)cc1)NC(C)=O 4700906 RKYQHJLGLRHIIU-XFFZJAGNSA-N 237.230 1.476 0 50 BDAA O=S(=O)(c1ccccc1)N1[C@@H]2CC=CC[C@H]21 101043341 JCPAWVGXPJUPIL-VXGBXAGGSA-N 235.308 1.778 0 50 BDAA Cc1cc(-c2cc[nH]n2)ccc1OCC(N)=O 32500555 FRCGMJQDDFBSIW-UHFFFAOYSA-N 231.255 1.249 0 50 BDAA CO[C@@H]1C[C@@H](CO)N(Cc2ccc(C)o2)C1 284546698 LEHNNGXIHCCEJS-CMPLNLGQSA-N 225.288 1.170 0 50 BDAA CC[C@@H]1CC[C@@H](C(=O)N2CC(OC(F)F)C2)O1 437559000 PEVQSUYQCPFNOI-APPZFPTMSA-N 249.257 1.394 0 50 BDAA COc1cc(Cl)cc([C@@H](N)CC(=O)O)c1 216442979 KJMRRKATRBXXSH-VIFPVBQESA-N 229.663 1.823 0 50 BDAA OCc1ccnc(-c2ccc(O)cc2)c1 35325988 DIPGPUFKHVFXCL-UHFFFAOYSA-N 201.225 1.947 0 50 BDAA C[C@H]1CN(Cc2cncc(F)c2)CCCO1 335961927 DEOOVAURVQOHEU-JTQLQIEISA-N 224.279 1.832 0 50 BDAA Cn1cc(NC(=O)[C@H]2CCC(F)(F)C2)cn1 336347867 HXNQBKDPKUKZNZ-ZETCQYMHSA-N 229.230 1.794 0 50 BDAA Nc1cc(F)c(Br)c(F)c1N 238679178 MCZQSDPCMGQASV-UHFFFAOYSA-N 223.020 1.892 0 50 BDAA N[C@@H]1CCCCCC[C@@H]1C(=O)NC1CCC1 336518664 ZHIPKRUAHPGZMQ-NWDGAFQWSA-N 224.348 1.953 0 50 BDAA CC(=O)Oc1cccc(C2OCCO2)c1 44122562 IMVNCAUMXVQPRO-UHFFFAOYSA-N 208.213 1.657 0 50 BDAA COC(=O)CC1(CNC(=O)OC)CCCCC1 71773721 XBCUTKBYIBLQDE-UHFFFAOYSA-N 243.303 1.856 0 50 BDAA O=S(=O)(c1ccc(Cl)cc1)N1CCC1 138660553 DCQWHROLYADCSU-UHFFFAOYSA-N 231.704 1.734 0 50 BDAA Cc1csc(CN[C@H](C)Cn2cccn2)n1 82725382 LIVFVYJVDBQRAX-SECBINFHSA-N 236.344 1.826 0 50 BDAA Cn1cnc(C(=O)NCC2CC(F)(F)C2)c1 293951534 IUWFLXPHTMSJTN-UHFFFAOYSA-N 229.230 1.195 0 50 BDAA O=C1COc2cccnc2N1Cc1nccs1 95355634 PXVMKZZBOLXKFX-UHFFFAOYSA-N 247.279 1.464 0 50 BDAA Cn1c(Br)cc2cncnc21 238527921 WMJFYMHMIFSBCV-UHFFFAOYSA-N 212.050 1.731 0 50 BDAA CC(C)(C)OC(=O)N1CC(F)(F)[C@@H]1C(=O)O 95933263 SNIQPSBTDHQLPU-YFKPBYRVSA-N 237.202 1.326 0 50 BDAA C=CC(=O)Nc1ccc(OC(F)F)nc1 863970656 QUQCCYFXQVRBPR-UHFFFAOYSA-N 214.171 1.808 0 50 BDAA COC(=O)Cc1ccc(OC)c(F)c1F 260078897 NFYANWSUJNPVAP-UHFFFAOYSA-N 216.183 1.689 0 50 BDAA COC(=O)[C@H]1C2C[C@@H]3C[C@H](C2)CC1(N)C3 1875382713 MXFRWKHZLUKCNH-TVKMHNLGSA-N 209.289 1.313 0 50 BDAA C[C@H](/C=C/C(=O)O)NC(=O)CCc1ccccc1 1775994355 AWEWJDXPNSTZKN-PFEDMVJOSA-N 247.294 1.765 0 50 BDAA CC1(CN)CN(C(=O)OC(C)(C)C)C1 83295395 NUSZXESXGDKVCH-UHFFFAOYSA-N 200.282 1.202 0 50 BDAA in-vitro C[C@H]1CCN(Cc2ccccc2)C[C@@H]1O 40710729 QRGQXVUZVXXWAG-AAEUAGOBSA-N 205.301 1.889 0 50 BDAA in-vitro CCN(CC(N)=O)C(=O)[C@@H]1C[C@@H]1c1ccccc1 225604534 DWAHGDPKOBGYMX-VXGBXAGGSA-N 246.310 1.124 0 50 BDAA CO[C@@H]1C[C@@H](c2ncc[nH]2)N(Cc2cocn2)C1 643772668 NMHPQOGITVUXBH-MNOVXSKESA-N 248.286 1.360 0 50 BDAA CCc1nnc(N2CCCO2)nc1CC 192179004 FCBCFJLIGCEJPJ-UHFFFAOYSA-N 208.265 1.138 0 50 BDAA COCc1nc(CCC(=O)OC)cs1 194423530 LJWIZRWYPXLLMV-UHFFFAOYSA-N 215.274 1.395 0 50 BDAA Cc1nnc(C(=O)N(C)[C@@H](C)C(C)C)s1 680496600 KTGUDCJSOCJILJ-ZETCQYMHSA-N 227.333 1.963 0 50 BDAA c1ncc(-c2nccn2C[C@H]2CCCOC2)cn1 1875243404 GDHWCNVUFJEZTL-LLVKDONJSA-N 244.298 1.767 0 50 BDAA CC(=O)Oc1ccc(Cl)cc1C(=O)O 149023 CNWHHQWYXIPHGY-UHFFFAOYSA-N 214.604 1.964 0 50 BDAA in-vitro COC(=O)[C@@H](C)n1cnc2ccccc21 502535 LTJCCKUNTOATDR-MRVPVSSYSA-N 204.229 1.770 0 50 BDAA CC1(C)CC2(CC(C)(C)N1)OC[C@@H](CO)O2 3199684 MWQYHQBSFLBACS-SECBINFHSA-N 229.320 1.031 0 50 BDAA in-vitro C[C@@H](c1ccc(F)cc1F)N1CCNCC1 22125797 QHWJJNHMMZQNOF-VIFPVBQESA-N 226.270 1.931 0 50 BDAA in-vitro COC(=O)[C@H]1COCCN1Cc1ccccc1 32915196 YVELAJKOOJJTME-GFCCVEGCSA-N 235.283 1.060 0 50 BDAA in-vitro C[C@@H](NC(=O)c1onc2ncccc12)C(C)(C)O 1857685906 ZNRLSXALBZNWBU-SSDOTTSWSA-N 249.270 1.112 0 50 BDAA O=c1c2[nH]ccc2ncn1CC1CCOCC1 1857730257 OJRVXPKDOHWSQI-UHFFFAOYSA-N 233.271 1.151 0 50 BDAA Cc1noc(C)c1CN1CCCC[C@@H]1CO 19607763 IZQZPZPUVIZOJH-LLVKDONJSA-N 224.304 1.638 0 50 BDAA Cc1cccc(C(=O)N2CCNCC2)c1 2528774 YHGUVIUZDTUVKZ-UHFFFAOYSA-N 204.273 1.040 0 50 BDAA in-vitro Nc1cc(Br)c2cn[nH]c2c1 14983020 IXIYWFBIFWDMHY-UHFFFAOYSA-N 212.050 1.908 0 50 BDAA in-vitro O=C(O)c1cc(Br)ncc1F 30677675 VRHKBNFQGHNLIJ-UHFFFAOYSA-N 219.997 1.681 0 50 BDAA in-vitro CCCS(=O)(=O)N1CCN([C@@H](C)CC)CC1 19851123 VXXCRGVHRAAIGO-NSHDSACASA-N 248.392 1.142 0 50 BDAA CN(C)C(=O)C1CCN(C(=O)C(C)(C)C)CC1 12847943 IZBMDHCKPFKEFF-UHFFFAOYSA-N 240.347 1.359 0 50 BDAA OC[C@@H]1COc2cccc(Br)c2O1 204564282 KZCAZKFODKADRN-ZCFIWIBFSA-N 245.072 1.581 0 50 BDAA Cc1cc(NC(=O)CN2CCC(C)CC2)no1 4968593 JEVLDOUORFAHRS-UHFFFAOYSA-N 237.303 1.653 0 50 BDAA CC1(C)CCC(CNC[C@H](O)CO)CC1 308907771 LTMWUMJEJVTYGX-NSHDSACASA-N 215.337 1.146 0 50 BDAA N[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)C1 335388644 WOAIZVLRVHDMTK-OTSSQURYSA-N 208.236 1.502 0 50 BDAA O=C1CC[C@H](C(=O)N2CC[C@H]3CCCC[C@H]32)N1 685945234 ANUCTJIIJXAYNU-GMTAPVOTSA-N 236.315 1.056 0 50 BDAA O=C(N1CCCC1)C1(c2cc[nH]n2)CCOCC1 2325800509 OQNOEFQZALNYMU-UHFFFAOYSA-N 249.314 1.080 0 50 BDAA C1CN(C2CC2)C[C@@H](c2nc(C3CC3)no2)O1 2325804112 VPCWTSFQXFCFRG-JTQLQIEISA-N 235.287 1.483 0 50 BDAA CCN1CCN(C(=O)c2ccc(N)cc2)CC1 873650 NSBYIXFHERKEPP-UHFFFAOYSA-N 233.315 1.047 0 50 BDAA O=C(Nc1ccc(O)cc1)C(F)(F)F 1560704 IKQORWCSZJKSFE-UHFFFAOYSA-N 205.135 1.893 0 50 BDAA in-vitro Cc1ccccc1OCCCNC[C@H](C)O 2879824 QGZFVSLFXSIRCS-LBPRGKRZSA-N 223.316 1.734 0 50 BDAA CCOC(=O)NC(=S)NCc1ccco1 4192386 FJYSTNRIUKPCGI-UHFFFAOYSA-N 228.273 1.400 0 50 BDAA COC(=O)[C@H]1CN(Cc2ccccc2)C[C@@H]1C 1437850 KLQYKJMMAPSQCP-AAEUAGOBSA-N 233.311 1.928 0 50 BDAA Cc1n[nH]c(=O)nc1Nc1ccccc1 8735958 FGDICYZSQLQDQC-UHFFFAOYSA-N 202.217 1.217 0 50 BDAA Cc1cc(C)c(OCC(N)=O)c(Cl)c1 20136306 CNXRQUGFQDSQPF-UHFFFAOYSA-N 213.664 1.821 0 50 BDAA CC(=O)N[C@H]1C(C)=C(C)C(=O)N1C(C)(C)C 22215959 CTECLXBAPQAZGX-SNVBAGLBSA-N 224.304 1.426 0 50 BDAA COC(=O)CC(=O)Nc1ccc(F)c(Cl)c1 20113872 SMAZIYPDLRVARZ-UHFFFAOYSA-N 245.637 1.981 0 50 BDAA COc1c(F)cccc1-c1nc(C)n[nH]1 65399216 FHOOTWCMVZWRDA-UHFFFAOYSA-N 207.208 1.928 0 50 BDAA C[C@H](NC(=O)c1cnc(C2CC2)s1)C(=O)O 123948130 IFRVQJWIMZGGAL-YFKPBYRVSA-N 240.284 1.223 0 50 BDAA Nc1nc2nccc(-c3ccc(F)cc3)n2n1 1391623 RXDFXSOBWZOCNW-UHFFFAOYSA-N 229.218 1.513 0 50 BDAA Cc1cc2c(cc1C)N([C@@H](C)C(N)=O)CC2 253417459 REYFQGKPXVDMGB-JTQLQIEISA-N 218.300 1.540 0 50 BDAA Cc1nnnn1C[C@@H]1CCCC1(F)F 336260356 LLTPGFTUJFYEOX-ZETCQYMHSA-N 202.208 1.417 0 50 BDAA Cc1nnsc1C(=O)N1CC[C@](C)(F)C1 336565418 SBCWDLHXJDWXQB-VIFPVBQESA-N 229.280 1.421 0 50 BDAA C1CC(CN2CCC[C@]3(CCNC3)C2)C1 72131865 RJXJTEJXCKHOPE-CYBMUJFWSA-N 208.349 1.862 0 50 BDAA COC(=O)C1C2CC=CCC1C2C(=O)OC 45071953 WYXQRFIUZQZSHD-UHFFFAOYSA-N 224.256 1.161 0 50 BDAA Cc1c(C(=O)NCc2cnn(C)c2C)ccn1C 192562381 FVIUOEYOQWSOAX-UHFFFAOYSA-N 246.314 1.305 0 50 BDAA Cc1cscc1C(=O)N1[C@@H](C)CNC[C@@H]1C 86816324 FNZGUQHOFQBEHQ-UWVGGRQHSA-N 238.356 1.879 0 50 BDAA COC(=O)[C@@H]1[C@H]2CN(C(=O)OC(C)(C)C)C[C@H]21 238790005 NJKNDGQUFLNXNJ-BRPSZJMVSA-N 241.287 1.272 0 50 BDAA COC(=O)c1ccc2c(c1)NCC1(CC1)O2 238324600 BAMUFTFPQBXURM-UHFFFAOYSA-N 219.240 1.810 0 50 BDAA Cn1ccnc1[C@@H](NC(=O)C1CC=CC1)C1CC1 341688328 JHIXAPJBGYHHGD-LBPRGKRZSA-N 245.326 1.954 0 50 BDAA N[C@H]1C[C@H]2C[C@H]1CN2C(=O)OCc1ccccc1 601012425 HDJTXNYXFNNPHF-XQQFMLRXSA-N 246.310 1.745 0 50 BDAA C/C=C(\C)CN1CCC(CCC(N)=O)CC1 670469347 IQCICRLHYDDESC-QDEBKDIKSA-N 224.348 1.930 0 50 BDAA C=CC(=O)N1CC[C@@H](c2nc(C3CC3)no2)C1 1875366693 UNWRVIIPIKMIOW-SECBINFHSA-N 233.271 1.449 0 50 BDAA C=CC(=O)N1CCc2ccc(C(=O)O)cc2CC1 1875366696 VRTLMTCTYJGXSX-UHFFFAOYSA-N 245.278 1.498 0 50 BDAA Cn1nc(C(=O)N[C@H]2CC23CCC3)cc1C1CC1 874783162 JPQPHLJSFCDXFG-LBPRGKRZSA-N 245.326 1.970 0 50 BDAA Cc1ccccc1-n1ncc2c(N)ncnc21 44672178 VCQJWWQVGDBSNN-UHFFFAOYSA-N 225.255 1.706 0 50 BDAA in-vitro C[C@H]1[C@H](C)C[C@@H](C)CN1C(=O)c1nnc[nH]1 166805105 VGDIRPVHRXQEOL-HLTSFMKQSA-N 222.292 1.311 0 50 BDAA CC(C)(C)OC(=O)[C@]12CCC[C@H]1CNC2 168584329 ZOMNYTOUFQZSDZ-CABZTGNLSA-N 211.305 1.718 0 50 BDAA CC[C@@H](CO)NC(=O)c1ccc(F)cc1O 188274230 FLQXJBARIXASLJ-QMMMGPOBSA-N 227.235 1.032 0 50 BDAA CC(C)(C)OC(=O)N[C@H]1CNCC[C@@H]1F 95742818 PHKRFWRGEVHCAT-YUMQZZPRSA-N 218.272 1.211 0 50 BDAA in-vitro C[C@H]1CCCN(S(=O)(=O)C[C@H]2CCOC2)C1 225214031 YVEJRCDYLVULLU-QWRGUYRKSA-N 247.360 1.085 0 50 BDAA CCC[C@@H](C)C(=O)N1CCOC[C@]12CCOC2 194439729 QYQLOSLUXFVAOM-DGCLKSJQSA-N 241.331 1.441 0 50 BDAA Cc1cc(C)cc(CNC(=O)NC/C=C/CN)c1 659544997 YGJNUBWNKUWPKV-ONEGZZNKSA-N 247.342 1.618 0 50 BDAA C[C@H](CCN)NC(=O)c1ccc(F)s1 662550894 HSBCBYUGXRFZTF-ZCFIWIBFSA-N 216.281 1.354 0 50 BDAA CCn1nc(C)nc1-c1cnc2cccnn12 1857710923 AVCMYNCQLCHPBB-UHFFFAOYSA-N 228.259 1.316 0 50 BDAA O=C(N[C@@H]1CCSC1)c1ccn2nccc2c1 1857733395 IYBVBCYGWHFOSS-SNVBAGLBSA-N 247.323 1.570 0 50 BDAA O=C(O)C[C@H](C(=O)O)c1ccc(F)cc1 111238 XNRHEYDUHJREKB-QMMMGPOBSA-N 212.176 1.469 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CC[C@@]2(C(=O)O)C[C@@H]2C1 106879339 RMTDJEYZSNNPNM-PRHODGIISA-N 241.287 1.718 0 50 BDAA in-vitro CN1CC[C@@H](C(=O)c2ccccc2)C1=O 6658265 NDJLOYXZPKXSAR-JTQLQIEISA-N 203.241 1.348 0 50 BDAA in-vitro Cc1ncc(C(=O)N[C@H](C)C(C)(F)F)[nH]1 334686208 OQUQPWWXNUSLRC-RXMQYKEDSA-N 217.219 1.492 0 50 BDAA N[C@@H]1COc2cccc(Br)c21 238654388 FDWXLXRSLLDBEX-ZCFIWIBFSA-N 214.062 1.841 0 50 BDAA COCCNC(=O)[C@H](C)Oc1cccc(C)c1 14399306 APOOXYRUHSOWDN-NSHDSACASA-N 237.299 1.525 0 50 BDAA CCC1(CNC(=O)C(F)(F)[C@H](C)O)CCC1 1615551630 SOTDUNGYEXWNGJ-QMMMGPOBSA-N 235.274 1.699 0 50 BDAA Cc1nccn1-c1cccc(C(=O)O)c1 34792511 ZGRKUYBDLZMGQH-UHFFFAOYSA-N 202.213 1.879 0 50 BDAA in-vitro Cc1nc(O)c(Br)cc1N 1772716013 ILCUPZGVOPXVHF-UHFFFAOYSA-N 203.039 1.440 0 50 BDAA CC(=O)NC1(c2ccc(F)cc2)CCNCC1 13562953 RXVSUBLAOUYTDJ-UHFFFAOYSA-N 236.290 1.541 0 50 BDAA Nc1cc(I)ccn1 14982080 RSMQQONIFJLFAK-UHFFFAOYSA-N 220.013 1.268 0 50 BDAA in-vitro Nc1ccccc1N1C(=O)CCCC1=O 19879026 HEDZIWYAFMLYCA-UHFFFAOYSA-N 204.229 1.312 0 50 BDAA CC1(C)CC[C@H](N2CCN(c3nc[nH]n3)CC2)C1 1857698232 YSKOEHHMXNZBKF-NSHDSACASA-N 249.362 1.505 0 50 BDAA CN1CC[C@H](n2ccnc2-c2cc[nH]c(=N)c2)C1 1857730037 WWPOQRJTGBIRKK-NSHDSACASA-N 243.314 1.234 0 50 BDAA c1cn([C@H]2CCSC2)c(-c2cnc[nH]2)n1 1875244051 KIZHUJNMSXAXBH-QMMMGPOBSA-N 220.301 1.951 0 50 BDAA CC(C)(C)OC(=O)N1CC(=O)[C@H](F)C1 12359354 HPHVNLXMQXEDFX-ZCFIWIBFSA-N 203.213 1.144 0 50 BDAA in-vitro C[C@H]1[C@@H](C)OCCN1C(=O)CC1CCNCC1 125323863 WGPBVDRHUXBXCN-WDEREUQCSA-N 240.347 1.012 0 50 BDAA C[C@]1(C(=O)NCc2cccc(O)c2)C[C@@H]1F 335652421 BHOUYRAPGFUUSE-JQWIXIFHSA-N 223.247 1.757 0 50 BDAA Cc1nc([C@H]2CCCCN2Cc2cnc[nH]2)n[nH]1 338326163 MFBGCCSEHXQAJE-LLVKDONJSA-N 246.318 1.563 0 50 BDAA C=CC(=O)NCCCCCCNC(=O)C=C 1696087 YQCFXPARMSSRRK-UHFFFAOYSA-N 224.304 1.151 0 50 BDAA C=CC(=O)Nc1cccc(N(C)C(C)=O)c1 2069391489 KWFXFSHYKFPZLW-UHFFFAOYSA-N 218.256 1.794 0 50 BDAA COc1cc(N=c2cccn[nH]2)cc(OC)c1 552893592 JHMZGZAMUCNVQR-UHFFFAOYSA-N 231.255 1.659 0 50 BDAA NC(=O)c1ccc(OC2CSC2)cc1 53972 PQLJFXZQTIPLRE-UHFFFAOYSA-N 209.270 1.280 0 50 BDAA N=c1[nH]nc(-c2ccc(-c3ccc(N)cc3)o2)[nH]1 2356162988 OHSGCIDSGKNANV-UHFFFAOYSA-N 241.254 1.726 0 50 BDAA Cc1noc(C)c1CSc1nnc(C)n1N 9286892 FHGHZWQFGFIAFZ-UHFFFAOYSA-N 239.304 1.197 0 50 BDAA Cc1nc2ccccc2nc1N1CCOCC1 244838 XKFZWAPGKUWUDD-UHFFFAOYSA-N 229.283 1.775 0 50 BDAA CCOCCC(=O)Nc1cnc2n1CCCC2 67676971 JUFBECQEFJOMBX-UHFFFAOYSA-N 237.303 1.585 0 50 BDAA NS(=O)(=O)c1cccnc1Nc1ccccc1 65183149 ZRQJQHQFYCEUQK-UHFFFAOYSA-N 249.295 1.473 0 50 BDAA COC(=O)c1ccnc(C(F)(F)F)c1OC 309503264 OHFHQSCTDVRKRZ-UHFFFAOYSA-N 235.161 1.896 0 50 BDAA COc1ccc(OC)c([C@@H](O)[C@@H](C)N)c1 57407 WJAJPNHVVFWKKL-HQJQHLMTSA-N 211.261 1.084 0 50 BDAA biogenic,world COCCn1cnc2sc(C)cc2c1=O 32523757 KBAIDMVUWZZGLF-UHFFFAOYSA-N 224.285 1.413 0 50 BDAA COCCn1ccnc1-c1[nH]cnc1C 71752104 LRQMRJXVQAJIHF-UHFFFAOYSA-N 206.249 1.228 0 50 BDAA CC(C)(C)C(=O)N[C@H]1COc2ccccc2C1=O 129020103 SHVPKHXNVDOZQD-JTQLQIEISA-N 247.294 1.793 0 50 BDAA COC(=O)[C@]1(C)CCN(C(=O)OC(C)(C)C)C1 34485686 AUABPENEDJXJQH-GFCCVEGCSA-N 243.303 1.807 0 50 BDAA O=C(CCCCO)[C@]1(O)CC[C@]12CCCCO2 43214718 RIQFWXFIPBYEGK-CHWSQXEVSA-N 242.315 1.182 0 50 BDAA CON(C)C(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C 43198951 BFYMEVAWHLIZMI-NWDGAFQWSA-N 241.287 1.128 0 50 BDAA Cc1nnsc1CNC(=O)N[C@H]1CC1(C)C 291879198 IWUVFAXMJDSTQB-QMMMGPOBSA-N 240.332 1.444 0 50 BDAA CCn1ncc(-c2nc3c([nH]2)c(C)nn3C)c1C 48121794 MDNGWMOVRSKYRV-UHFFFAOYSA-N 244.302 1.797 0 50 BDAA CN(C)C[C@@H]1C(=O)[C@H]2C[C@H]1[C@@H]1CCC[C@@H]21 230083265 NGVULNLBXHSZGF-GCHJQGSQSA-N 207.317 1.799 0 50 BDAA C[C@@H]1SCCN(C(=O)[C@H]2CCOC2)[C@@H]1C 246487471 YZHOBXXLBHVWSO-UTLUCORTSA-N 229.345 1.375 0 50 BDAA C=CC(=O)N1CCOc2ccc(C)cc2C1 863971290 NCPUUBQQIHAWPU-UHFFFAOYSA-N 217.268 1.902 0 50 BDAA O=C(O)c1nc2cccnc2n1CC1CC1 255188597 KNQRQZFZLURCNB-UHFFFAOYSA-N 217.228 1.540 0 50 BDAA COc1nc(N[C@@H]2CCCN(C)C2)ncc1F 824845401 DLMPHCJHDXKZDG-MRVPVSSYSA-N 240.282 1.130 0 50 BDAA Cc1cc(C(=O)N2CCC[C@@H]3COC[C@@H]32)cnn1 1299171153 JDUDLDOJBDAETR-PWSUYJOCSA-N 247.298 1.036 0 50 BDAA Cc1ccnc(NCCSc2cnn[nH]2)n1 952872338 PMYJTAFPZWKTOB-UHFFFAOYSA-N 236.304 1.107 0 50 BDAA C=CC(=O)N[C@H](C)CC(=O)Nc1ccccc1 1776003230 GWLBKWKCZUVTCQ-SNVBAGLBSA-N 232.283 1.706 0 50 BDAA Cn1ncc2c(N)nc(N3CCC(C)(C)C3)nc21 278497423 WWUXCIPSAGUKRP-UHFFFAOYSA-N 246.318 1.182 0 50 BDAA CC(C)n1ccc(Cn2nnc(C3CC3)n2)n1 172330818 NQYQUSTYWOBOSX-UHFFFAOYSA-N 232.291 1.376 0 50 BDAA Cc1ccc(N)c(I)n1 95910894 OIBYNWSTLSCBDU-UHFFFAOYSA-N 234.040 1.577 0 50 BDAA in-vitro C=CC(=O)N[C@@H]1[C@@H]2CCO[C@H]2C12CCCC2 712915637 OBDZCINNGONIBK-MVWJERBFSA-N 221.300 1.636 0 50 BDAA CC(C)Oc1ccc(NS(C)(=O)=O)cc1 6702455 LPKIOHGAHXGYBM-UHFFFAOYSA-N 229.301 1.845 0 50 BDAA Cc1cc(F)c(C(=O)N2CC[C@@H](N)C2)cc1F 237649983 SAROLALAUGDIPJ-MRVPVSSYSA-N 240.253 1.446 0 50 BDAA Cc1cccc(C[C@@H](C(=O)O)[C@@H](C)C(=O)O)c1 5007690 INWOKZOLKGYIQG-MWLCHTKSSA-N 236.267 1.959 0 50 BDAA Nc1cc(-c2cccc(N3CCOCC3)c2)n[nH]1 12357003 NIJLJDGBYGBRBA-UHFFFAOYSA-N 244.298 1.496 0 50 BDAA Nc1ncnc2c1cnn2-c1ccc(F)cc1 15442888 PZZKDYDIWPATJF-UHFFFAOYSA-N 229.218 1.537 0 50 BDAA O[C@@H]1CN(c2cnc3ccccc3n2)C[C@H]1F 1857676128 OQWDLLJTCPRDDZ-LDYMZIIASA-N 233.246 1.149 0 50 BDAA O=C(O)c1ccccc1Cn1cccn1 4384462 QEJSUDVSIYAPKL-UHFFFAOYSA-N 202.213 1.630 0 50 BDAA in-vitro Cc1c(N)cccc1NC(=O)CN(C)C 8703591 IUXIQHUCGCXIPN-UHFFFAOYSA-N 207.277 1.077 0 50 BDAA in-vitro Cc1nnc(CN(C)[C@@H](C)c2cccnc2)o1 162465716 VMXGQQKMDCSBEG-VIFPVBQESA-N 232.287 1.966 0 50 BDAA CC1(C)[C@@H](O)CCN1C(=O)CCc1cccnc1 169798766 NUAVSTSAJVFVFH-LBPRGKRZSA-N 248.326 1.386 0 50 BDAA C[C@@]1(C(=O)Nc2ccc(=N)[nH]c2)CC1(F)F 335032925 CFGBZUAZYLFQFJ-VIFPVBQESA-N 227.214 1.478 0 50 BDAA CCc1csc(CNc2nc(N)ncc2C)n1 91624774 ZDKWCTLAVPXBJQ-UHFFFAOYSA-N 249.343 1.998 0 50 BDAA N=c1[nH]nc(-c2ccc(-c3cccc(O)c3)o2)[nH]1 2100543830 ZCHJIYBIULOMSQ-UHFFFAOYSA-N 242.238 1.850 0 50 BDAA NC(=S)c1ccc(-c2csnn2)cc1 106766 CAKITRYMTNXHMC-UHFFFAOYSA-N 221.310 1.839 0 50 BDAA O[C@@H]1CCCN(Cc2ccc(F)c(F)c2)C1 199696 FQQLIVFCYSBCBI-SNVBAGLBSA-N 227.254 1.922 0 50 BDAA CNC(=S)[C@H]1COc2ccccc2O1 288919 XETNZBVHEKHIHP-SECBINFHSA-N 209.270 1.373 0 50 BDAA CCNC(=S)Nc1cccc(C(=O)O)c1 470823 ICTBXPTUJREELF-UHFFFAOYSA-N 224.285 1.691 0 50 BDAA CC(=O)NC(=S)Nc1ccccc1C 3953662 BKZLZUAYGACVIP-UHFFFAOYSA-N 208.286 1.828 0 50 BDAA COc1ccc([C@H](C(N)=O)N2CCCC2)cc1 2163824 QBDZSPPNNATJJA-GFCCVEGCSA-N 234.299 1.317 0 50 BDAA COCCN[C@@H]1CCc2ccccc2C1 2499343 KCZWUGOVLFXUDH-CYBMUJFWSA-N 205.301 1.780 0 50 BDAA COC(=O)[C@@H](C)Cn1cc(Cl)cn1 2537620 XHMHZEJLRGMALQ-LURJTMIESA-N 202.641 1.346 0 50 BDAA COc1cccc(C=O)c1O[C@H](C)C(=O)O 6007867 DXXCAUDRFSLKGO-SSDOTTSWSA-N 224.212 1.360 0 50 BDAA Cc1nn(CCO)c2c1[C@@H]1[C@@H](C2)C1(C)C 104764076 ZONATEUBOAGVSK-KCJUWKMLSA-N 206.289 1.480 0 50 BDAA CC(=O)c1c(C)n(O)c2ccccc2[n+]1=O 104104866 UPEHYGNWCKINHZ-UHFFFAOYSA-N 219.220 1.304 0 50 BDAA NCC(=O)c1ccc(Br)cc1 53278228 ZQFATRVLQKIVTH-UHFFFAOYSA-N 214.062 1.591 0 50 BDAA in-vitro Cc1cccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)n1 106716274 GSUHCMLDVCXAFG-QWRGUYRKSA-N 242.278 1.846 0 50 BDAA COC(=O)N[C@H]1CCN(C(=O)c2ccccc2)C1 135041746 ZYPPELQRIGIFHB-NSHDSACASA-N 248.282 1.257 0 50 BDAA COc1ccc2c(c1)[C@@H]1C[C@]3(C(N)=O)[C@@H]2[C@@H]13 101004377 LKOLMIYWFUJEJV-KQXIARHKSA-N 215.252 1.381 0 50 BDAA O=C(OCc1ccccc1)N1CC[C@@H]2N[C@H]2C1 115589010 TXZYIWWGXYFCDA-RYUDHWBXSA-N 232.283 1.369 0 50 BDAA COc1cc(N2CC[C@H](N)[C@@H](F)C2)ccc1N 114003460 CVDXHDWVHRKADF-UWVGGRQHSA-N 239.294 1.153 0 50 BDAA CSc1nc2ccccc2c(=O)n1C 69158 IMNUDUZCMFTLBK-UHFFFAOYSA-N 206.270 1.655 0 50 BDAA biogenic CC(C)[C@H](N)CN[C@H]1CCCCC[C@H]1N 331966789 KYLSMSPCRIIFFL-UTUOFQBUSA-N 213.369 1.219 0 50 BDAA COC1(C(=O)N2CC(OC(F)F)C2)CCC1 437617887 CCGPOPZNRQOLAT-UHFFFAOYSA-N 235.230 1.006 0 50 BDAA NCCCNCc1ccc(F)cc1Cl 32920027 NGYPRJWIPUTLNJ-UHFFFAOYSA-N 216.687 1.918 0 50 BDAA CC1(C(=O)N[C@H]2CCC[C@@H](F)C2)COC1 335410792 VKNNKZXNPFIUJM-BDAKNGLRSA-N 215.268 1.420 0 50 BDAA CCOC(=O)Cc1n[nH]c(=O)c2c(C)cccc12 71773957 VLLMSZCZCAYTLJ-UHFFFAOYSA-N 246.266 1.337 0 50 BDAA CN(CC(F)F)C(=O)N[C@@H]1CCSC1 336042714 ZONROGYFSNOYQH-ZCFIWIBFSA-N 224.276 1.398 0 50 BDAA Cc1ccccc1C(C)(C)C(=O)N[C@@H](C)C(N)=O 182547087 AZAQSABBXRWAAF-JTQLQIEISA-N 248.326 1.263 0 50 BDAA Cc1ccc([C@H](C)NC(=O)c2ccn(C)n2)cn1 670462766 PBHZWXMGGASALU-JTQLQIEISA-N 244.298 1.615 0 50 BDAA O=C(NC[C@H]1CCOC1)[C@@H]1C[C@H]1c1cccnc1 1335694410 CHQJDMKMJOYJLC-KGYLQXTDSA-N 246.310 1.338 0 50 BDAA C[C@@H]1CN(C[C@H]2CCCCO2)C[C@@H](C)O1 249517014 GOUMEBZCQCSBQA-IJLUTSLNSA-N 213.321 1.665 0 50 BDAA CNc1nc(C)cc(N2CC[C@H](O)[C@H](C)C2)n1 167930436 CUNDFUHBNCXRHP-SCZZXKLOSA-N 236.319 1.034 0 50 BDAA C=CC(=O)NCCCN1CCc2ccccc2C1 585079645 ALXZZIZFASDOPW-UHFFFAOYSA-N 244.338 1.737 0 50 BDAA NC(=O)c1cc(Cc2ccccc2)[nH]n1 221456532 KTIJXBQRXKRZLE-UHFFFAOYSA-N 201.229 1.099 0 50 BDAA Cn1cnc(-c2ccc(O[C@@H]3CCOC3)cc2)n1 671617256 OLNOOBURVAMCER-GFCCVEGCSA-N 245.282 1.650 0 50 BDAA CCOc1cccc([C@@H](N)CC(=O)O)c1 266187 FQVYSLNULCOBJV-JTQLQIEISA-N 209.245 1.560 0 50 BDAA in-vitro O=C(O)/C=C/c1cccc(/C=C/C(=O)O)c1 242770 KRXUBZPHAPGHPE-YDFGWWAZSA-N 218.208 1.882 0 50 BDAA in-vitro COc1cc(/C=C/C(=O)O)cc(OC)c1 1584583 VLSRUFWCGBMYDJ-ONEGZZNKSA-N 208.213 1.802 0 50 BDAA in-vitro Cc1nc(CN(C)C(=O)c2cscn2)no1 330734370 MATKMEVQYWUUJZ-UHFFFAOYSA-N 238.272 1.107 0 50 BDAA O=C(O)CN1CCC[C@H]1Cc1cccc(F)c1 238156198 OOLJVOPTBWQQJH-LBPRGKRZSA-N 237.274 1.917 0 50 BDAA CNC(=O)N1CC[C@]2(CCc3ccccc3O2)C1 336021509 YKMZSUJFJNPTFP-CQSZACIVSA-N 246.310 1.796 0 50 BDAA C[C@H]1CN(C)c2ccccc2N(C(=O)[C@@H](C)N)C1 154735806 XZVQHRQGOCHBGS-WDEREUQCSA-N 247.342 1.453 0 50 BDAA Cc1ccc(CNc2nnc(CN(C)C)o2)o1 1772708759 BTENLALHNWGSJW-UHFFFAOYSA-N 236.275 1.645 0 50 BDAA c1cnn(CCc2nnc3n2CCSCC3)c1 1775982464 PQNQQVHUSCRPNC-UHFFFAOYSA-N 249.343 1.007 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2C[C@H]2[C@@H]1C(=O)O 15593993 RTWMQNSZCUYSJJ-BWZBUEFSSA-N 227.260 1.326 0 50 BDAA O=C(O)Cc1cc2ccccc2c(=O)[nH]1 202630661 SXFIXVKLRFTKOH-UHFFFAOYSA-N 203.197 1.155 0 50 BDAA FC(F)(F)c1cc(N[C@@H]2CCNC2)ncn1 208006165 JSQSUZMEAHKBEK-ZCFIWIBFSA-N 232.209 1.269 0 50 BDAA CCn1cc(-c2cc(C(=O)O)on2)c(C)n1 2538064 NSPMVACWQJCBIU-UHFFFAOYSA-N 221.216 1.565 0 50 BDAA in-vitro O=C(O)c1cc2cccc3c2n(c1=O)CC3 154339 NEJGAPBPTIGUNY-UHFFFAOYSA-N 215.208 1.256 0 50 BDAA in-vitro Cc1noc(CN(CCCO)CC(C)(C)C)n1 225551683 DLYWQOFHCDLHEI-UHFFFAOYSA-N 241.335 1.609 0 50 BDAA O=C(c1ccc(N2CCCCC2)cc1)C(O)O 2559758 VTDOJGMTGWTWRW-UHFFFAOYSA-N 235.283 1.170 0 50 BDAA in-vitro N[C@H](C(=O)O)c1c(F)cccc1Cl 2533949 UGDTUQQRKIYJFS-ZETCQYMHSA-N 203.600 1.564 0 50 BDAA in-vitro N[C@@H]1CCCN(C(=O)OCc2ccccc2)C1 4202836 PBFBPDLWODIXHK-GFCCVEGCSA-N 234.299 1.746 0 50 BDAA in-vitro CCOC(=O)CCN1C[C@H](C)O[C@H](C)C1 14807234 PQHKGZQMAHHJTD-AOOOYVTPSA-N 215.293 1.049 0 50 BDAA in-vitro C[C@@H](O)CN(Cc1ccccc1F)C[C@@H](C)O 757495 SHOXEYQQBNOZKC-GHMZBOCLSA-N 241.306 1.389 0 50 BDAA COc1cc([C@@H](C)N)cc(OC)c1OC 154742 WYQUYSRUIVFEII-SSDOTTSWSA-N 211.261 1.732 0 50 BDAA Cc1nonc1NC(=O)Nc1ccncc1 257922 OFERZAYTXVQGRC-UHFFFAOYSA-N 219.204 1.417 0 50 BDAA COc1ccccc1-c1n[nH]cc1C=O 266356 SOQVRLREJSNDQA-UHFFFAOYSA-N 202.213 1.898 0 50 BDAA Cc1cc2ncn(S(C)(=O)=O)c2cc1C 441659 FUCAETADMUDWMJ-UHFFFAOYSA-N 224.285 1.461 0 50 BDAA COc1ccc(C2=NO[C@@H](C(=O)O)C2)cc1 818998 HSCXSJZYFWHROH-SNVBAGLBSA-N 221.212 1.273 0 50 BDAA Cc1cc(C(=O)N[C@H](C)c2ccncc2)no1 1054035 JZNLEYFVHQGCJO-SECBINFHSA-N 231.255 1.869 0 50 BDAA COC(=O)Cc1cc(=O)oc2c(C)c(O)ccc12 1237926 WMUYFTOUXUEMBV-UHFFFAOYSA-N 248.234 1.523 0 50 BDAA COCCNC(=O)CSc1ccc(C)cc1 2961123 YVJXJLSPJIOMMC-UHFFFAOYSA-N 239.340 1.850 0 50 BDAA COc1ccccc1Nc1nncc(O)n1 8744292 IDCZGLGOTGDOCH-UHFFFAOYSA-N 218.216 1.329 0 50 BDAA O=c1c2cc(O)ccc2nc2n1CCC2 8765163 HOCUZSXEGWDCGI-UHFFFAOYSA-N 202.213 1.048 0 50 BDAA biogenic COC(=O)c1ccc(OC)c(Cl)c1N 113550387 SFOCCFZCISFJNO-UHFFFAOYSA-N 215.636 1.717 0 50 BDAA CC1(C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1 60285704 FSKBCFZVGSJXPH-LBPRGKRZSA-N 243.310 1.535 0 50 BDAA biogenic Cc1nccn1Cc1ccccc1-n1cnnc1 65504254 IDMGIRJVGUNSHN-UHFFFAOYSA-N 239.282 1.821 0 50 BDAA CNS(=O)(=O)c1ccccc1Cl 7374465 OSFAUZAAZLLTSW-UHFFFAOYSA-N 205.666 1.248 0 50 BDAA in-vitro CC(C)Cc1cc(Cn2cnnc2)no1 65372172 OALGQVBNMGKEAH-UHFFFAOYSA-N 206.249 1.513 0 50 BDAA O=C1C[C@@H]2CCCc3ccccc3C2=NN1 113896517 MIBBXYFRYDOZLE-JTQLQIEISA-N 214.268 1.863 0 50 BDAA C[C@H]1CN(Cc2ccc(CN)cc2)C[C@H](C)O1 20283797 PJSHESVXOXQVEU-RYUDHWBXSA-N 234.343 1.755 0 50 BDAA C[C@H]1N(C)CCO[C@]1(O)c1ccccc1 34290679 RQSXOILZKDHRSN-PWSUYJOCSA-N 207.273 1.182 0 50 BDAA Cc1ocnc1C(=O)N[C@H]1CC[C@@H](F)C1 334988103 HWHIZDASFBTPRR-SFYZADRCSA-N 212.224 1.603 0 50 BDAA CNCCc1noc(-c2ccccc2C)n1 34928881 XVNRUKWVODFXIW-UHFFFAOYSA-N 217.272 1.807 0 50 BDAA Cc1nn(C)c(Cl)c1CNc1ccn(C)n1 131902313 RJHGDZVMYNUTJM-UHFFFAOYSA-N 239.710 1.728 0 50 BDAA CC(C)(C)OC(=O)N1CCC2(CC1)C[C@H]2N 76675080 QZRDFJCRLZNCPN-SECBINFHSA-N 226.320 1.735 0 50 BDAA CC(C)(C)OC(=O)Nc1cccc(CCO)n1 71789864 VZPRWWONPMXDGF-UHFFFAOYSA-N 238.287 1.963 0 50 BDAA CCCCn1c(=O)c(NN)nc2ccccc21 40544615 SNCWOKXEOSEZIG-UHFFFAOYSA-N 232.287 1.482 0 50 BDAA COc1ccccc1[C@@H]1[C@@H](C(=O)O)CC(=O)N1C 40162859 PIIHILKJSXOOPP-JOYOIKCWSA-N 249.266 1.299 0 50 BDAA COc1cc(C(=O)O)cc2nc(N)oc12 82942839 AADJXLKGYKGZAT-UHFFFAOYSA-N 208.173 1.117 0 50 BDAA CCN1c2ccccc2[C@H]2CNCC[C@@H]21 238276446 GZYIJZZKJIPDMP-YPMHNXCESA-N 202.301 1.972 0 50 BDAA CC(C)OCn1cnc(Br)n1 242620135 PUQOVFHNYKEGJD-UHFFFAOYSA-N 220.070 1.423 0 50 BDAA Cc1cc2c[nH]nc2cc1[C@H]1CCNC[C@@H]1N 757212160 MEGAAEBYUSQOSI-PWSUYJOCSA-N 230.315 1.276 0 50 BDAA Cn1cnc(=NCC2(c3ccccc3)CCC2)[nH]1 1875266885 NJEWVEHPTHSKHK-UHFFFAOYSA-N 242.326 1.771 0 50 BDAA OCCOCCOc1ccc(CCF)cc1 1775998089 RNFCLZDJMVUEEX-UHFFFAOYSA-N 228.263 1.586 0 50 BDAA CC(C)[C@H](NS(C)(=O)=O)c1ccccc1 48903788 NWDVNBBPUJCRTP-NSHDSACASA-N 227.329 1.933 0 50 BDAA NC(=O)[C@H]1CCCN1Cc1ccc2c(c1)CCO2 171992327 QLYOZVGISZQXRM-GFCCVEGCSA-N 246.310 1.071 0 50 BDAA CC(C)n1ccc(CN2C(=O)C[C@@H](C)C2=O)n1 136771412 DNHCOGIIGRFTOQ-SECBINFHSA-N 235.287 1.359 0 50 BDAA C[C@@H](n1ccnc1C1CCOCC1)C1(O)CC1 1875245112 KLTAMIHWYVPHDM-SNVBAGLBSA-N 236.315 1.863 0 50 BDAA FC1(F)C[C@H]1Cn1ccnc1-c1ncc[nH]1 1875248609 AGXBCZOQNBGNHO-ZETCQYMHSA-N 224.214 1.928 0 50 BDAA CCOC(=O)c1cnc(C(F)(F)F)nc1C 8700170 LYEKBQSEKSEXLT-UHFFFAOYSA-N 234.177 1.981 0 50 BDAA in-vitro C[C@@H]1C[C@@H]1C(=O)N[C@H]1CCN2CCCC[C@H]12 242178845 XBIRKIVJDHTDAJ-NOOOWODRSA-N 222.332 1.385 0 50 BDAA in-vitro CC(C)(C)OC(=O)NC1CC2(CC(O)C2)C1 12506027 XBBQALZXPLXYDL-UHFFFAOYSA-N 227.304 1.815 0 50 BDAA in-vitro CCS(=O)(=O)c1ccc(Cl)nc1C(C)=O 757119233 JPYSFYUWQLRZGZ-UHFFFAOYSA-N 247.703 1.731 0 50 BDAA Clc1ccc(CN2CCOCC2)cn1 19283156 SGGCJTJHZSXKJT-UHFFFAOYSA-N 212.680 1.567 0 50 BDAA in-vitro CCOC(=O)c1ccc(N2CCCNCC2)nc1 22176582 SBGWSGCOWAHBCE-UHFFFAOYSA-N 249.314 1.058 0 50 BDAA in-vitro CNC(=O)c1ccccc1OC1CCNCC1 12359867 OLGUBCXHJHGDRA-UHFFFAOYSA-N 234.299 1.177 0 50 BDAA O[C@@H](CN1CCOCC1)c1ccccc1 19784973 CKCUWHAMJDWXOH-LBPRGKRZSA-N 207.273 1.052 0 50 BDAA Cc1cc(C(=O)NC[C@@H]2CC2(F)F)cc(O)n1 1857682688 YUYUVAITWQIDTL-QMMMGPOBSA-N 242.225 1.481 0 50 BDAA CC(C)N(CC(N)=O)CC1=CCCCC1 408519561 WGBMXVVZWGNOPH-UHFFFAOYSA-N 210.321 1.683 0 50 BDAA Cn1c(Br)cnc1Br 2382642 WVCRXJDDBGDCTA-UHFFFAOYSA-N 239.898 1.945 0 50 BDAA in-vitro CC(C)(C)OC(=O)N[C@@H]1CCCCNC1=O 2569646 AQKNKAUJTJFUMG-MRVPVSSYSA-N 228.292 1.180 0 50 BDAA in-vitro O=C(O)[C@H]1CC(=O)N(c2ccc(F)c(F)c2)C1 3104987 ZONVRPYTUSSRDE-LURJTMIESA-N 241.193 1.402 0 50 BDAA in-vitro CNC(=O)c1c(N)sc2c1CC[C@H](C)C2 19093758 QSNVWRLYRPWEJF-LURJTMIESA-N 224.329 1.815 0 50 BDAA in-vitro OC[C@H]1CCCC[C@H]1NCC(F)(F)F 125304884 CZJKBMADPQLTJX-HTQZYQBOSA-N 211.227 1.689 0 50 BDAA CCC(CC)CNC(=O)N1CC[C@@H](CO)C1 304336283 XKDPRZHDSHWYME-LLVKDONJSA-N 228.336 1.446 0 50 BDAA CC(C)(C)N1CC[C@H](Nc2nccc(N)n2)C1 693932996 JHRPNAHTQKXJLE-VIFPVBQESA-N 235.335 1.344 0 50 BDAA C=CC(=O)N1CCC[C@H](C(=O)N(CC)CC)C1 2069462888 RURRDCMWXINATN-NSHDSACASA-N 238.331 1.279 0 50 BDAA CC1=CC(C)(C)[C@H](C(=O)O)[C@@H](C(=O)O)C1 54323 FXRAOARZHSCPPN-YUMQZZPRSA-N 212.245 1.764 0 50 BDAA CC(=O)NC[C@@H]1OCCc2ccccc21 108668 VSSYAWQXPOVLAI-LBPRGKRZSA-N 205.257 1.437 0 50 BDAA NC(=O)c1ccccc1NC(=O)c1cccnc1 127526 MNRRTBDEHJZEGE-UHFFFAOYSA-N 241.250 1.433 0 50 BDAA CCc1ccc(OC[C@H](O)CNC(C)C)cc1 285851 OMSWREDBGOSTLF-CYBMUJFWSA-N 237.343 1.987 0 50 BDAA in-vitro OC[C@@H]1O[C@@H](Nc2ccc(Cl)cc2)C[C@@H]1O 1081593 NOWPQOSODBBZNW-GARJFASQSA-N 243.690 1.220 0 50 BDAA CC(C)(C)OC(=O)N1CCC[C@H](O)C1 1436236 UIJXHKXIOCDSEB-QMMMGPOBSA-N 201.266 1.378 0 50 BDAA in-vitro Cn1c(CCC(=O)O)nc2cc(N)ccc21 4902016 LAJGKMSQNZIEHN-UHFFFAOYSA-N 219.244 1.173 0 50 BDAA c1n[nH]c(NCc2ccc3c(c2)OCO3)n1 6551201 NPGMTKIYCSSXFR-UHFFFAOYSA-N 218.216 1.146 0 50 BDAA C/C=C(/C)C(=O)N1CCCC[C@@H]1C(=O)O 134642878 ZDZTUCVBXIMEBN-PTDYZRSTSA-N 211.261 1.418 0 50 BDAA S=C1OC23[C@H]4C[C@H]5C6C4C4C6[C@@H](C[C@H]42)C53O1 104300620 XWLZWGAZBVHGGP-YMTOEKNWSA-N 232.304 1.587 0 50 BDAA O=C(O)/C=C\C(=O)Nc1cccc2cccnc12 29589897 VAEDJJPDTRPPQL-SREVYHEPSA-N 242.234 1.814 0 50 BDAA CCCC1(CNc2cncc(C(N)=O)n2)CCC1 301626124 GPNZYDGFHAEZQD-UHFFFAOYSA-N 248.330 1.958 0 50 BDAA Cc1cc(C)n([C@H]2CCN(Cc3ncc[nH]3)C2)n1 67514353 PDAAGDBXGPBZQP-LBPRGKRZSA-N 245.330 1.670 0 50 BDAA CCN1c2ccccc2[C@H]2CNCC[C@H]21 308772829 GZYIJZZKJIPDMP-DGCLKSJQSA-N 202.301 1.972 0 50 BDAA Cc1cnn(Cc2n[nH]c(=S)n2C)c1 2789869 CTXXMOWLTNROJO-UHFFFAOYSA-N 209.278 1.031 0 50 BDAA C[C@]12CCC(=O)[C@H]3O[C@]31CCC21OCCO1 71786560 UJUFLKALLQWXQT-OUAUKWLOSA-N 224.256 1.030 0 50 BDAA CC(C)(C)OC(=O)N1CCC(CC(N)=O)CC1 38539055 COBFGLKMWGHNEK-UHFFFAOYSA-N 242.319 1.509 0 50 BDAA CC[C@H](C)[C@H]1NC(=O)c2ccccc2NC1=O 36575617 VKZICKDDJSFAAG-GZMMTYOYSA-N 232.283 1.783 0 50 BDAA CCOC(=O)c1c(CC)n(C)c(C)cc1=O 72446966 DXSASUVEQGVSTN-UHFFFAOYSA-N 223.272 1.433 0 50 BDAA Cc1ccc(C(=O)N2CC(CF)C2)c(C)n1 335211411 PZRDHSWAYJEQAL-UHFFFAOYSA-N 222.263 1.740 0 50 BDAA CC(C)C(=O)N1C[C@@H](C)[C@](C)(C(=O)O)C1 335512735 TYBQDXFSIYWCHV-LDYMZIIASA-N 213.277 1.212 0 50 BDAA COC(=O)C(C)(C)[C@@H](O)c1ccccc1 71773302 FEXPAJSNUASWDX-JTQLQIEISA-N 208.257 1.919 0 50 BDAA CCC(CC)CC(=O)N[C@H]1C=CS(=O)(=O)C1 71748123 RYRBCMABYYNEBV-JTQLQIEISA-N 245.344 1.240 0 50 BDAA COc1c(N)ccnc1-c1ccc(N(C)C)nc1 426531566 IXGXQOOEDWJKFJ-UHFFFAOYSA-N 244.298 1.800 0 50 BDAA CC(C)(C)OC(=O)CN1CCCC[C@@H]1CO 49751543 YTPAFSWHBIHSFV-SNVBAGLBSA-N 229.320 1.175 0 50 BDAA in-vitro COc1ccccc1-c1cnc(C(=O)O)nc1 221829850 GJCDLRWDGKOEAN-UHFFFAOYSA-N 230.223 1.850 0 50 BDAA Cc1[nH]nc(C(=O)N2CCC[C@H]2CF)c1C 294085052 NNTZWTMTINXKOU-VIFPVBQESA-N 225.267 1.601 0 50 BDAA c1nc(NC2CCNCC2)cc([C@@H]2CCOC2)n1 426571490 LUPAORCAHQJBLN-SNVBAGLBSA-N 248.330 1.144 0 50 BDAA O=C(O)C1(c2ccc(Cl)nc2)CCOCC1 95835415 KJPKKSKPJHUFPA-UHFFFAOYSA-N 241.674 1.868 0 50 BDAA CC[C@H](O)C[C@@H]1CC[C@@H]([C@H](C)C(=O)O)O1 257354979 HTCUURQJNZBKIA-XKNYDFJKSA-N 216.277 1.416 0 50 BDAA C1=C[C@H]2O[C@H]1[C@H]1C[C@H]3[C@H]4C=C[C@@H](O4)[C@@H]3C[C@@H]21 257355468 AVIWQOXLEWUCJG-XHMZBVFUSA-N 216.280 1.919 0 50 BDAA COCC(=O)NCC1(COc2ccccc2)CC1 534637817 MNZDADVBGRCUEC-UHFFFAOYSA-N 249.310 1.608 0 50 BDAA CC(C)c1ncc(NC(=O)COCC2CC2)cn1 280036439 WHBUQMNMZDGQQQ-UHFFFAOYSA-N 249.314 1.965 0 50 BDAA CCn1nccc1-c1cnc(N(C)C)nc1C 2325773140 WQDOFBZMKFRCBU-UHFFFAOYSA-N 231.303 1.734 0 50 BDAA CN(CCC1(O)CCCC1)C(=O)C1CCC1 584897905 HRXSBDFMVHEXLU-UHFFFAOYSA-N 225.332 1.940 0 50 BDAA C=CC(=O)N[C@H]1CCN(C(=O)c2ccccc2)C1 1875366413 HSFXVGVTJRAEAZ-LBPRGKRZSA-N 244.294 1.203 0 50 BDAA C[C@@H]1NCCN(C(=O)c2cccc(CO)c2)[C@H]1C 888096555 IWZBDHDDOQCYBB-QWRGUYRKSA-N 248.326 1.001 0 50 BDAA C=CC(=O)N1CCNC(=O)[C@H]1c1cccc(C)c1 1776007301 TYUJJPPHLCFXIP-CYBMUJFWSA-N 244.294 1.181 0 50 BDAA CN1CCN(Cc2ccc3c(c2)OCCO3)CC1 19608856 MSJOUGVKQSGKEO-UHFFFAOYSA-N 248.326 1.205 0 50 BDAA CC(C)NC(=O)NCCN1Cc2ccccc2C1 170597899 HVECQMYLJGOKND-UHFFFAOYSA-N 247.342 1.710 0 50 BDAA COC(=O)[C@@H]1CCC(=O)c2ccccc21 91296929 FJXPXNBKKZUONN-SNVBAGLBSA-N 204.225 1.920 0 50 BDAA in-vitro CCOC(=O)CCC(F)(F)C(=O)OCC 95093318 YVPKMLFMDHSTKJ-UHFFFAOYSA-N 224.203 1.528 0 50 BDAA in-vitro Cc1nsc(N[C@H](C)c2ccn[nH]2)n1 306517936 CQSMJPUQGGZTDQ-RXMQYKEDSA-N 209.278 1.743 0 50 BDAA C=CC(=O)NC[C@]12OCCC[C@H]1C2(F)F 585124600 JAQULSAOVAUPDB-APPZFPTMSA-N 217.215 1.103 0 50 BDAA CC(C)c1nc(=N[C@@H]2CCC[C@@H]2CN)o[nH]1 643011281 AQIPMPNPEXHEKC-RKDXNWHRSA-N 224.308 1.154 0 50 BDAA Cc1nc(CSC[C@@H](O)CO)cs1 86660840 SHIMKJDHTIKSFW-QMMMGPOBSA-N 219.331 1.038 0 50 BDAA CCCCCCOC(=O)[C@@H]1C[N@]1C(C)(C)CO 1857666387 NEXPOBYGIYTUJW-FZMZJTMJSA-N 243.347 1.565 0 50 BDAA COc1cc(C(=O)O)c2ccccc2n1 870610 ZMHKFJMROFPASK-UHFFFAOYSA-N 203.197 1.942 0 50 BDAA biogenic,in-vitro CCN1CCO[C@](O)(c2ccccc2)[C@H]1C 306146598 KUUJFIZDDLCPNF-YPMHNXCESA-N 221.300 1.572 0 50 BDAA Nc1nc2c(Br)cc(F)cn2n1 145349496 SPRFTNQQUSECLU-UHFFFAOYSA-N 231.028 1.213 0 50 BDAA NCC1CCN(C(=O)c2ccccc2)CC1 20182479 RKXTXWBKNWENJV-UHFFFAOYSA-N 218.300 1.498 0 50 BDAA in-vitro C[C@H](N)[C@@H](O)c1ccc(Br)cc1 20216879 CLWNDLFWAFLCSS-IMTBSYHQSA-N 230.105 1.830 0 50 BDAA in-vitro CCN(C(=O)c1ccnn1C)c1ncccc1C 242346961 ZKPSGNASMULTGK-UHFFFAOYSA-N 244.298 1.790 0 50 BDAA COC(=O)c1ccc(-c2ccn[nH]2)cc1 34415222 RFPPGYBZCWHENL-UHFFFAOYSA-N 202.213 1.863 0 50 BDAA in-vitro Cc1nccn1CCCN1C[C@@H]2C[C@@]2(C)C1 1772807134 JKQZIWWBMRGITD-STQMWFEESA-N 219.332 1.923 0 50 BDAA CCn1cc(-c2nnc3n2CCCC3)c(C)n1 1772811735 XSAZDHMHXKUJLV-UHFFFAOYSA-N 231.303 1.806 0 50 BDAA CCCOc1ccccc1NC(=O)/C=C\C(N)=O 5854103 ATRRQBZUOKATSJ-FPLPWBNLSA-N 248.282 1.455 0 50 BDAA CCOC(=O)C1CCN(c2cncc(C)n2)CC1 12370611 OSGKXJODRWCFQF-UHFFFAOYSA-N 249.314 1.565 0 50 BDAA NC[C@@H](c1ccc(Cl)cc1)N1CCOCC1 19201071 OIWUWMGJYGAUJR-LBPRGKRZSA-N 240.734 1.672 0 50 BDAA c1cc(N2CCNCC2)ccc1-c1cnsn1 204096087 KBQPVTWWJDWAFE-UHFFFAOYSA-N 246.339 1.615 0 50 BDAA CCOC(=O)[C@@H]1C(=O)NC[C@@H]1c1ccccc1 187861 QVGUCCHRJMBKNX-MNOVXSKESA-N 233.267 1.079 0 50 BDAA in-vitro Nc1c(C(=O)O)cccc1C(F)(F)F 1081205 UNLVJVQEDSDPIN-UHFFFAOYSA-N 205.135 1.986 0 50 BDAA in-vitro Cc1nnc2sc(-c3ccccc3N)nn12 4343452 ZIXNHSCYSLHVCD-UHFFFAOYSA-N 231.284 1.743 0 50 BDAA in-vitro NC(=O)Nc1ccccc1Br 6095380 QXEDXIJDCOADGG-UHFFFAOYSA-N 215.050 1.940 0 50 BDAA in-vitro COc1cc(CN2CCC[C@H]2c2nc[nH]n2)on1 931142816 PURYCHNNQSSCDX-VIFPVBQESA-N 249.274 1.138 0 50 BDAA Cc1cc(C(=O)N[C@H]2CC23CCOCC3)on1 1262627402 QAFDMPDGHNCGIF-JTQLQIEISA-N 236.271 1.282 0 50 BDAA NCC(F)(F)c1cccc(C(=O)O)c1 1857783401 LUXWHYRBNKPKNE-UHFFFAOYSA-N 201.172 1.435 0 50 BDAA FC(F)(F)c1ccn(Cc2ccon2)n1 156957500 DHYXKWJEYNCQRW-UHFFFAOYSA-N 217.150 1.938 0 50 BDAA O=C(Nc1ccc(Cl)nc1)N1CC[C@@H](O)C1 181250802 WEWYULZITTXBOE-MRVPVSSYSA-N 241.678 1.334 0 50 BDAA CN1C[C@@H](N[C@@H]2CCCC2(C)C)CC1=O 308801582 DUIRBVFYVBFLKD-VHSXEESVSA-N 210.321 1.385 0 50 BDAA COCc1nc(-c2ccc(O)cc2)nn1C 2100547713 NJNCSMKSBOSAGN-UHFFFAOYSA-N 219.244 1.334 0 50 BDAA CCC(=O)Nc1cccc(NC(C)=O)c1 444331 WOHPFGZXYRXEDG-UHFFFAOYSA-N 206.245 1.994 0 50 BDAA CCCCNC[C@@H](O)c1ccc(O)cc1 2492143 RDUHXGIIUDVSHR-GFCCVEGCSA-N 209.289 1.815 0 50 BDAA biogenic,in-man Cc1ccc(S(=O)(=O)NC2CC2)s1 2888894 NRRLIWMGOFYQAX-UHFFFAOYSA-N 217.315 1.497 0 50 BDAA O=C1CC[C@H]2CO[C@H](c3ccccc3)N12 3588406 OURKKNDNLSPPQY-CMPLNLGQSA-N 203.241 1.706 0 50 BDAA in-vitro Cc1ccc(C(=O)CSc2n[nH]c(N)n2)cc1 6131338 JHDLHZXYXZZMGP-UHFFFAOYSA-N 248.311 1.670 0 50 BDAA O=C1c2ccc(O)cc2C(=O)N1C[C@H]1CCCO1 21005491 MHNWMCQTCQCGNY-SECBINFHSA-N 247.250 1.167 0 50 BDAA C[C@@H](c1nncn1-c1cccnc1)n1cccn1 67895901 PAYHCKOPLUNCDP-JTQLQIEISA-N 240.270 1.468 0 50 BDAA Cc1ncsc1CCCn1cnnc1 65489136 FRDNFGVUMPLAME-UHFFFAOYSA-N 208.290 1.676 0 50 BDAA COCCCNC(=O)c1cccc(O)c1 34938139 NCYPXMSPBOOXIQ-UHFFFAOYSA-N 209.245 1.159 0 50 BDAA OC[C@@H](Cc1ccccc1)n1cnnc1 63219117 JBONYOISFKWKOR-LLVKDONJSA-N 203.245 1.054 0 50 BDAA COc1cc(N)ccc1-n1cnc(C)c1 38540308 JLIBQHGPJWSTQL-UHFFFAOYSA-N 203.245 1.772 0 50 BDAA in-vitro CC(C)(C)c1ccc(S(=O)(=O)O)cn1 2023642 XEVUIGKUJOBERU-UHFFFAOYSA-N 215.274 1.626 0 50 BDAA COC1CCC(NC(=O)c2cncs2)CC1 334746636 KKVLVCHZFJAUBM-UHFFFAOYSA-N 240.328 1.831 0 50 BDAA Cc1cn2ccnc2c(Br)n1 38524238 ISUGJROMRCUXOH-UHFFFAOYSA-N 212.050 1.800 0 50 BDAA in-vitro CCOC(=O)[C@@](C)(Br)C(C)=O 196636389 OZXUTTHKNBKELZ-ZETCQYMHSA-N 223.066 1.292 0 50 BDAA C[C@H](C(=O)Nc1cnn(C)c1)C(C)(F)F 294323108 ZLJKJHSYPDSQMO-ZCFIWIBFSA-N 217.219 1.650 0 50 BDAA COc1ccc(CN2C[C@@H](N)C3(CC3)C2=O)cc1 91690681 NLRCBCRYOXXWKD-GFCCVEGCSA-N 246.310 1.145 0 50 BDAA O=C(O)[C@@H]1CN(C(=O)c2cc[nH]c2)C[C@H]1C1CC1 92046517 CDQNTFXPHIQJHN-WDEREUQCSA-N 248.282 1.198 0 50 BDAA CC[C@H](C)[C@H](N)C(=O)NCCCc1ccccn1 182649600 NZKHMKGQIZYIPB-AAEUAGOBSA-N 249.358 1.504 0 50 BDAA CCOC(=O)c1cnn2cc(C3CC3)cnc12 260620862 RHMUFMGBDDPRSV-UHFFFAOYSA-N 231.255 1.783 0 50 BDAA CC(C)C1=NO[C@@H](C(=O)N2CCSCC2)C1 820723139 CIAAJHIGNSSSND-SNVBAGLBSA-N 242.344 1.363 0 50 BDAA Cc1cc2c[nH]nc2cc1[C@@H]1NC[C@@H](C)C[C@@H]1N 757207493 BIPWZMLEUIJQDR-ULSRQLJBSA-N 244.342 1.869 0 50 BDAA CC(C)c1cc(NC[C@@H](O)c2cnc[nH]2)ncn1 952881382 LRWGEANXCZIRSL-LLVKDONJSA-N 247.302 1.469 0 50 BDAA CO[C@@H]1C[C@H](c2ncc[nH]2)N(Cc2ccon2)C1 888079199 KHISVCZRAJJODY-GHMZBOCLSA-N 248.286 1.360 0 50 BDAA COC(=O)c1cc(F)c(N)c(Br)c1 36532930 RDASOBRMXWNFNB-UHFFFAOYSA-N 248.051 1.957 0 50 BDAA in-vitro O=c1cc(C(F)(F)F)nc2n1CCCN2 166596069 TUMXCLQKZZHFTA-UHFFFAOYSA-N 219.166 1.078 0 50 BDAA NC1CCN(C(=O)N2CCCCC2)CC1 54957063 YNYJDOPTDSNUQJ-UHFFFAOYSA-N 211.309 1.015 0 50 BDAA in-vitro Cn1cc(NC(=O)c2ccccc2Cl)nn1 169802335 HBDPKLUYGNUDLG-UHFFFAOYSA-N 236.662 1.721 0 50 BDAA CNC(=O)Cn1c(C)nc2cc(F)c(F)cc21 279571163 FZWXPBAXHRFYGZ-UHFFFAOYSA-N 239.225 1.369 0 50 BDAA C[C@@H]1OCCC[C@H]1C(=O)Nc1cncc(F)c1 281516504 WVYKTVJHGOKTQI-GZMMTYOYSA-N 238.262 1.974 0 50 BDAA O=c1cccnn1Cc1cc(F)ccc1F 195417494 AQABPTVIVXZNDY-UHFFFAOYSA-N 222.194 1.570 0 50 BDAA O=c1[nH]ncn1-c1ccc(F)c(Cl)c1 200015850 OWWXLBYWWZNBBS-UHFFFAOYSA-N 213.599 1.353 0 50 BDAA O=C(OC[C@H]1CCOC1)c1cccc2[nH]ncc12 729076243 NVXADXYJWOSBQP-VIFPVBQESA-N 246.266 1.756 0 50 BDAA C=CC(=O)N1CCN(c2nc(C)cs2)CC1 791325319 RDBHPLAONLJLIP-UHFFFAOYSA-N 237.328 1.286 0 50 BDAA Cc1cc(C)n(C[C@H](C)NCCc2cnc[nH]2)n1 1506428488 XKUXGORTYNMUPC-NSHDSACASA-N 247.346 1.444 0 50 BDAA O=C(O)[C@@H]1CC(=O)N(Cc2cccs2)C1 40091 HNEDKCTVOYJYQI-SSDOTTSWSA-N 225.269 1.181 0 50 BDAA in-vitro COC(=O)COc1ccc(C=O)cc1OC 453601 XBLWXYZXSFHFGR-UHFFFAOYSA-N 224.212 1.060 0 50 BDAA in-vitro CCCC[C@H](CC)CNC(=O)/C=C/C(=O)O 1590004 GKRPTTYZZLGANE-JARNTUPDSA-N 227.304 1.960 0 50 BDAA Cc1cccc(C(=O)N2CC[C@H](O)C2)c1F 131683439 UMDDXJIMTXVHID-VIFPVBQESA-N 223.247 1.341 0 50 BDAA Cc1cc(Br)c2ncnn2c1 16124224 RVTIPKPMNMOVHB-UHFFFAOYSA-N 212.050 1.800 0 50 BDAA in-vitro CC(C)[C@@H](CO)NC1CC(c2ccncc2)C1 1616030263 AFLBUVIBPUAKSR-JXQTWKCFSA-N 234.343 1.934 0 50 BDAA CCC(=O)N(CC(=O)O)Cc1ccc(F)cc1 262409829 PDNCVKAVJYIPGD-UHFFFAOYSA-N 239.246 1.649 0 50 BDAA Cc1[nH]c2nc3ccccc3n2c(=O)c1C 5461124 CSXJTYQXFXQBOX-UHFFFAOYSA-N 213.240 1.793 0 50 BDAA Cc1ccc(C(=O)N2CCC[C@H](C(=O)O)C2)cc1 11891280 BRVBACYZMACJFP-LBPRGKRZSA-N 247.294 1.932 0 50 BDAA Cc1ccnc(NC(=O)[C@@H](C)Cn2cncn2)c1 12420442 VMZLZWSJBDACER-JTQLQIEISA-N 245.286 1.256 0 50 BDAA Cc1cccc(CN2CCN(CCO)CC2)c1 19606709 JNGIXKIMMGZPOG-UHFFFAOYSA-N 234.343 1.105 0 50 BDAA CSc1nnc(CN2CCSCC2)n1C 19732817 FQUCMYRFGJDTHJ-UHFFFAOYSA-N 244.389 1.086 0 50 BDAA CC(C)(C)OC(=O)Nc1cccnc1CO 2523052 QAVAWYIIXQYNEK-UHFFFAOYSA-N 224.260 1.921 0 50 BDAA in-vitro COc1cc(OC)cc(-c2cc(N)n[nH]2)c1 8729809 HXHHGVVGHUJKMH-UHFFFAOYSA-N 219.244 1.676 0 50 BDAA in-vitro C1CCN2CC[C@H](N[C@@H]3CCN(C4CC4)C3)[C@H]2C1 250877489 UMGSGAJJBJCECI-VHDGCEQUSA-N 249.402 1.440 0 50 BDAA Cc1nsc(C)c1NC(=O)C(F)F 585124768 RFPBDTLNYAJHAW-UHFFFAOYSA-N 206.217 1.964 0 50 BDAA Cc1cc(N2CC[C@@H](C)C2)n2ncnc2n1 263728427 PMBBTVZOOIUBPD-MRVPVSSYSA-N 217.276 1.279 0 50 BDAA CCOC(=O)c1cc(C)n(-n2cnnc2)c1C 221470 FMRHWBYBPVLUHB-UHFFFAOYSA-N 234.259 1.185 0 50 BDAA Fc1ccccc1-n1cc(-c2cc[nH]n2)nn1 2325776561 YZOIBYMVTMYBCX-UHFFFAOYSA-N 229.218 1.797 0 50 BDAA O=C(Nc1cnn2ncccc12)NC1CC1 2325804055 RWZKOTIDDKENHZ-UHFFFAOYSA-N 217.232 1.013 0 50 BDAA CN1C(=O)CC[C@@]1(C(=O)O)c1ccccc1 178393 MKKMTGHNCAJXTA-LBPRGKRZSA-N 219.240 1.219 0 50 BDAA O=C(Nc1ccccc1)N1CCOCC1 282675 MNKRJSJKVHUXIG-UHFFFAOYSA-N 206.245 1.551 0 50 BDAA CN(C)C[C@H]1CCC[C@H](CN(C)C)C1=O 393561 WFFCWXMFKGCIGF-GHMZBOCLSA-N 212.337 1.095 0 50 BDAA in-vitro O=S(=O)(CCO)c1ccccc1Cl 2511070 GHCQZKZPJLCBAI-UHFFFAOYSA-N 220.677 1.106 0 50 BDAA Cc1ccc(Nc2nc(N)cc(=O)[nH]2)cc1 7495889 ZEASXONFDKRFFE-UHFFFAOYSA-N 216.244 1.404 0 50 BDAA COc1nc(Br)ccc1NC(C)=O 307753718 WVVYVSUXYASJQX-UHFFFAOYSA-N 245.076 1.811 0 50 BDAA O=C(N[C@@H]1CCOC1=O)OCc1ccccc1 392027 FKWDZIFOVOUDAG-SNVBAGLBSA-N 235.239 1.228 0 50 BDAA biogenic COc1ccc(CCC(=O)O)c(OC)c1 404922 NVDCWSFMCUWKAL-UHFFFAOYSA-N 210.229 1.721 0 50 BDAA biogenic,in-vitro O=C(NCc1ccoc1)N[C@@H]1CC[C@@H](F)C1 334258134 RHAYIAHSRNQPCZ-NXEZZACHSA-N 226.251 1.969 0 50 BDAA CC[C@H](NC(=O)CNC)c1nc(C)c(C)s1 71681195 JAVVFYQFMIMVSR-VIFPVBQESA-N 241.360 1.547 0 50 BDAA C[C@H]1CCCN(C(=O)[C@H]2C[C@H]2C)[C@H]1CN 242263386 XYOHEPPCIUBUHN-VLEAKVRGSA-N 210.321 1.228 0 50 BDAA CC(C)c1noc(CNC(=O)c2cccn2C)n1 223148488 MECGIDXHOXYJFL-UHFFFAOYSA-N 248.286 1.462 0 50 BDAA COCCOc1cccc(N2CCNCC2)c1 43461386 RTQPZPWCYWVQCL-UHFFFAOYSA-N 236.315 1.121 0 50 BDAA CCn1ncc(-c2nc3c(cnn3CC)[nH]2)c1C 48428274 PGWGGWZLCXVICG-UHFFFAOYSA-N 244.302 1.971 0 50 BDAA CC1(C)CN(C(=O)CC(F)(F)F)C[C@]1(C)O 91725553 NTTSBHRJUSKZGQ-VIFPVBQESA-N 239.237 1.558 0 50 BDAA C[C@H]1[C@H](C)CCC[C@H]1N1CN=C(NC#N)NC1 239125191 KBRVFFZMPAKAAL-OUAUKWLOSA-N 235.335 1.058 0 50 BDAA CC(C)(C)OC(=O)N1CCCC[C@@](O)(CN)C1 96895057 GOTNKKDJDLFKAL-GFCCVEGCSA-N 244.335 1.097 0 50 BDAA COC(=O)c1c(N)c2ccccc2n1C 147656273 AGXPRVBEODFHTN-UHFFFAOYSA-N 204.229 1.547 0 50 BDAA CC1(C)C[C@H](NC(=O)c2ccnnc2)C(C)(C)O1 183092050 VTEMALMUHNYJNH-JTQLQIEISA-N 249.314 1.553 0 50 BDAA CCOC(=O)c1sc([C@H]2CCNC2)nc1C 396136565 ITNWCGKAZOTUSV-QMMMGPOBSA-N 240.328 1.705 0 50 BDAA CN(Cc1cccc2nonc12)CC(C)(C)CO 828655334 BHEQGLXFJMIWKW-UHFFFAOYSA-N 249.314 1.673 0 50 BDAA CC[C@@H](Cn1cnc2cccnc2c1=O)N(C)C 584901324 KGURCJDLVQVIGD-JTQLQIEISA-N 246.314 1.132 0 50 BDAA O=C(O)c1nc(-c2ccccc2)n2c1COCC2 685944703 SMOMONDAXIUQRC-UHFFFAOYSA-N 244.250 1.779 0 50 BDAA CC[C@H](C)c1nc([C@H](C)NC(=O)C23CC2C3)n[nH]1 1875358633 CTPBAZLATYQDTF-XTZYEOMMSA-N 248.330 1.905 0 50 BDAA CC(C)(C)OC(=O)N[C@H]1CC[C@H](N)C1 36532968 PGBVMVTUWHCOHX-YUMQZZPRSA-N 200.282 1.391 0 50 BDAA in-vitro C=CC(=O)NC[C@@H](CC)n1nc(C)cc1C 1775997442 IRMHBSCVJLXLIS-LLVKDONJSA-N 221.304 1.753 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@@H](N)[C@H](F)C1 49587212 ZQRYPCAUVKVMLZ-HTQZYQBOSA-N 218.272 1.293 0 50 BDAA in-vitro CC(C)(C)OC(=O)[C@@H]1C[C@@H](OC(C)(C)C)CN1 74938010 YXZJRETWUVFEFX-ZJUUUORDSA-N 243.347 1.874 0 50 BDAA in-vitro O=c1[nH]c(NC2CCCC2)ncc1Cl 225649819 MGHNBDXUJIBFAK-UHFFFAOYSA-N 213.668 1.778 0 50 BDAA Cc1cc(C(=O)N(C)[C@H](C)CCO)ns1 585090525 CODJFMGCJAYGFK-SSDOTTSWSA-N 228.317 1.294 0 50 BDAA C=CC(=O)NCCc1nc2c(s1)CCCC2 791389859 GGXKFLUOWCOJDF-UHFFFAOYSA-N 236.340 1.867 0 50 BDAA Cc1ccnc(NC(=O)CCCC(=O)O)c1 398329 SITCUFCVKXCVAH-UHFFFAOYSA-N 222.244 1.583 0 50 BDAA Cc1cccc2c(C[C@@H](N)C(=O)O)c[nH]c12 403082 KBOZNJNHBBROHM-SNVBAGLBSA-N 218.256 1.431 0 50 BDAA in-vitro CC(=O)N[C@H]1CN(c2cnccn2)C[C@@H]1C(C)C 220061366 MTZRSNUEUJIMTO-NEPJUHHUSA-N 248.330 1.074 0 50 BDAA O=C(O)c1cc(-c2cccc(F)c2)ncn1 117586460 ZGXPPUYTEIKGNT-UHFFFAOYSA-N 218.187 1.981 0 50 BDAA in-vitro CCCOCC(=O)NC[C@@H]1C[C@H]2CC[C@H]1C2 249759697 WBNRGAUYNBQUSO-SRVKXCTJSA-N 225.332 1.965 0 50 BDAA Cc1ccc(C[C@@H](N)C(=O)O)c(Cl)c1 145876586 HYFOYEOZSRIHPU-SECBINFHSA-N 213.664 1.603 0 50 BDAA Cc1cccc(N2CC[C@H](NCCC(=O)O)C2)c1 259420956 SZLLFTOMSULIPF-LBPRGKRZSA-N 248.326 1.638 0 50 BDAA NC(=O)[C@H]1CCN(C[C@H]2CCc3ccccc32)C1 584908466 QEZGWMUSHYHKNK-OLZOCXBDSA-N 244.338 1.524 0 50 BDAA Cc1cc(N2C(=O)[C@H]3CCCC[C@@H]3C2=O)no1 13550675 YRCVTNZXXCNPEO-IUCAKERBSA-N 234.255 1.663 0 50 BDAA CCc1ccc[n+](-c2[nH]c(=O)sc2C=O)c1 15952918 DTRQNYVZJYZNQW-UHFFFAOYSA-O 235.288 1.088 0 50 BDAA Cc1ccsc1[C@H]1N[C@@H](C(=O)O)CS1 82606 DLPBHIQCNCYXEB-SVRRBLITSA-N 229.326 1.845 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CCCC[C@H]1C(=O)O 57568 JQAOHGMPAAWWQO-QMMMGPOBSA-N 229.276 1.861 0 50 BDAA in-vitro CC(=O)CCN1C(=O)c2ccccc2C1=O 1395243 ONTXCMXICQNNNO-UHFFFAOYSA-N 217.224 1.262 0 50 BDAA in-vitro COc1n[nH]c(C(=O)NC2CCC2)c1Cl 2325804453 QLHUKPMUNCUHCE-UHFFFAOYSA-N 229.667 1.354 0 50 BDAA C[C@@H]1CCC[C@@H](N2CCC[C@H](C(N)=O)C2)C1 4022122 CYDMFCHFZIFROE-GRYCIOLGSA-N 224.348 1.762 0 50 BDAA Cc1nc(NCc2nc3c(s2)CCC3)n(C)n1 162463124 GRVNHVBHVWIJJY-UHFFFAOYSA-N 249.343 1.681 0 50 BDAA Cn1nc(C(F)(F)F)nc1-c1ccc(N)nc1 426589972 MHURTKPQFBFVOP-UHFFFAOYSA-N 243.192 1.478 0 50 BDAA C[C@H]1CCN(c2ncnc3[nH]ccc23)C[C@H]1CN 643052370 YGSVBOOIEOIESN-VHSXEESVSA-N 245.330 1.379 0 50 BDAA COCc1nc(-c2ccnc(C)c2)nn1C 2100548039 SWSKAWIYUAGTFB-UHFFFAOYSA-N 218.260 1.332 0 50 BDAA COc1ccc2nc(NC[C@@H](O)CO)ccc2c1 133420648 RLTFVESAIPOHHH-SNVBAGLBSA-N 248.282 1.009 0 50 BDAA CC1(C)C[C@]2(CCO1)OC(=O)C[C@@H]2C(N)=S 198638 ZMYVZZBEBZCIJG-HQJQHLMTSA-N 243.328 1.163 0 50 BDAA biogenic Cc1nn([C@@H](C)C(=O)O)c(C)c1Br 2731927 PQWOGJIMXLPNMR-LURJTMIESA-N 247.092 1.908 0 50 BDAA CCOCC(=O)Nc1ccc(F)c(F)c1 2735080 PCPUHGUQUAYRHL-UHFFFAOYSA-N 215.199 1.940 0 50 BDAA Cc1n[nH]cc1CN(C)C[C@@H](O)c1ccccc1 20776245 VLGAIABUBWPJSA-CQSZACIVSA-N 245.326 1.884 0 50 BDAA Cc1cccc(-c2nnc(S)n2N)c1 5981752 IVNCIEVZGZDKTH-UHFFFAOYSA-N 206.274 1.256 0 50 BDAA in-vitro CCOC(=O)[C@@H]1NC(=O)C[C@@H]1c1ccccc1 110769 MWCKXXFBEHXSLU-ZYHUDNBSSA-N 233.267 1.222 0 50 BDAA biogenic CC(C)(C)OC(=O)N[C@H]1C=CC[C@H]1C(=O)O 32099103 OLAXDULTGCDONC-SFYZADRCSA-N 227.260 1.540 0 50 BDAA COCCN1C[C@@H](Cc2cccc(O)c2)CC1=O 219979542 FSQDLHHZZZRFFX-LBPRGKRZSA-N 249.310 1.430 0 50 BDAA Cc1cc(C(=O)N[C@H](C)C(=O)O)c2[nH]ncc2c1 262411849 ACLALESFBLCOAW-SSDOTTSWSA-N 247.254 1.074 0 50 BDAA O=C(CO)N[C@H]1CCC[C@@H]1Cc1ccccc1 241170988 KDIKGCUZCIQHBM-OLZOCXBDSA-N 233.311 1.506 0 50 BDAA O=S(=O)(C1CC1)N1C[C@H]2CCCC[C@@H]2C1 175670999 YUIBCAGKCRVCJY-NXEZZACHSA-N 229.345 1.601 0 50 BDAA CCS(=O)(=O)C[C@@H](C)Nc1ccc(C)nc1 131866099 GGVXOYFOFAXISB-SNVBAGLBSA-N 242.344 1.625 0 50 BDAA COC(=O)[C@@H]1CCCc2cc(O)ccc21 136883187 UFVAZTACFIYTDQ-LLVKDONJSA-N 206.241 1.985 0 50 BDAA CCOc1ncccc1-c1nc(=NC)c(F)c[nH]1 426606686 DCWYVZUXKDOXPD-UHFFFAOYSA-N 248.261 1.540 0 50 BDAA CCOC(=O)C(=O)[C@H]1CCC(C)(C)CC1=O 142850154 PVDZUTCSPFWTCE-QMMMGPOBSA-N 226.272 1.514 0 50 BDAA NC(=O)c1ncc(Br)cc1F 95616371 LSGUIZIRGUAPRZ-UHFFFAOYSA-N 219.013 1.082 0 50 BDAA COC(=O)c1ccc(CC(F)(F)F)nc1 2325901407 DTYTYBQNTAPVSJ-UHFFFAOYSA-N 219.162 1.973 0 50 BDAA CCCC(=O)Nc1cnn(CC(F)F)c1 116841866 LNTYPNWXZYVKFS-UHFFFAOYSA-N 217.219 1.887 0 50 BDAA COCCNC[C@H]1CCCN2CCCC[C@H]12 822253580 XSABJTJKXWEJGZ-CHWSQXEVSA-N 226.364 1.487 0 50 BDAA O=C(Nc1ccncn1)OCC(F)(F)F 584879999 PRSKHKWARPJYGO-UHFFFAOYSA-N 221.138 1.587 0 50 BDAA C[C@H]1CN2CCC[C@H]2CN1CC1=CCCOC1 245797931 XGUVIXMGNXMRRW-JSGCOSHPSA-N 236.359 1.502 0 50 BDAA FC[C@@H]1CCN(c2nccc3nc[nH]c23)C1 1334284199 BUDZKOWQGRBRNS-QMMMGPOBSA-N 220.251 1.754 0 50 BDAA CC(C)=CC(=O)N1C[C@H](C(=O)O)[C@@H](C(C)C)C1 1079120475 IXVXNGGYTLJODV-MNOVXSKESA-N 239.315 1.768 0 50 BDAA CCC(=O)N(C)CCNc1ccccn1 1775989441 NVXCJTDWIORIBB-UHFFFAOYSA-N 207.277 1.362 0 50 BDAA C=CC(=O)N[C@H](C)Cn1nc(C)cc1C 1775952703 FTKVUWUGYNPEKE-SECBINFHSA-N 207.277 1.191 0 50 BDAA CCc1nc(CNC(=O)[C@@](C)(O)C2CC2)co1 1335950625 XQWBQOXJSFWCKV-LBPRGKRZSA-N 238.287 1.014 0 50 BDAA O=S(=O)(NC1CCCC1)C1CCOCC1 57876638 SVSOJZPVHKCFPK-UHFFFAOYSA-N 233.333 1.027 0 50 BDAA in-vitro Nc1ccc2[nH]c(C(F)(F)F)nc2n1 86830863 LNAONQPQEGPNBP-UHFFFAOYSA-N 202.139 1.559 0 50 BDAA CC(C)[C@H](NCc1cc[nH]n1)C(C)(C)O 276625500 MNZGXRQPXISTCM-JTQLQIEISA-N 211.309 1.295 0 50 BDAA Cc1ccc(C2CC(NC3(C(N)=O)CC3)C2)cc1 170079527 BCZGTMWETHVPEP-UHFFFAOYSA-N 244.338 1.849 0 50 BDAA CC(C)(C)[C@H](CO)NC(=O)c1ccco1 278620583 FXURTKSLZCGPSX-VIFPVBQESA-N 211.261 1.416 0 50 BDAA NCc1ncc(Br)cc1Cl 95616402 XXKYTIWQKPYLBL-UHFFFAOYSA-N 221.485 1.956 0 50 BDAA in-vitro S=C(NC[C@H]1CCCO1)NC1CCCCC1 130333 UDCDNSQGCNZJQQ-LLVKDONJSA-N 242.388 1.962 0 50 BDAA c1cc(CN[C@@H]2CCCN3CCCC[C@@H]23)n[nH]1 655855156 DBESMMQDQGOTIH-OLZOCXBDSA-N 234.347 1.516 0 50 BDAA C/C=C(\C)C(=O)N(CC(=O)O)C1CCOCC1 584908393 MUSYHXSCMMNELV-YCRREMRBSA-N 241.287 1.045 0 50 BDAA CCC(O)(CC)CNC1CCC(N)CC1 86730616 PFBBVMJETXUZSX-UHFFFAOYSA-N 214.353 1.397 0 50 BDAA CC(C)NS(=O)(=O)Cc1ccccc1F 12382648 UIBJCEXDXHTUCE-UHFFFAOYSA-N 231.292 1.654 0 50 BDAA CCOC(=O)/C=C\[C@H]1COC(C)(C)O1 4521613 GZVXALXOWVXZLH-SLGIHZDVSA-N 200.234 1.257 0 50 BDAA in-vitro Cn1c([C@H]2CCCN2)nc2ccccc21 5409178 YIOLXYNYYMDFQD-SNVBAGLBSA-N 201.273 1.998 0 50 BDAA in-vitro Cc1cc(C(=O)N(C)Cc2ncc[nH]2)ns1 333018118 CRMWLRZYELZJGL-UHFFFAOYSA-N 236.300 1.447 0 50 BDAA [O-][n+]1ccc(OCCCN2CCCCC2)cc1 1615587508 FWITYGWESLKKAS-UHFFFAOYSA-N 236.315 1.575 0 50 BDAA O=C(c1ccc(O)cc1)c1c(O)cc(O)cc1O 14725518 AOJWDTJDEGSHOA-UHFFFAOYSA-N 246.218 1.740 0 50 BDAA biogenic,in-vitro CC(C)NC(=O)c1ccc(Br)cn1 15021461 OQBRIMFEDJWHMB-UHFFFAOYSA-N 243.104 1.982 0 50 BDAA in-vitro C=CC(=O)N[C@@H](C)C(=O)N1CCCC[C@H]1C 1120459803 MEJPZVQQTHPQQW-ZJUUUORDSA-N 224.304 1.078 0 50 BDAA CCNc1nc2c(C)cccn2c(=O)c1C=O 5672455 QEYLTDCYEGCOAQ-UHFFFAOYSA-N 231.255 1.247 0 50 BDAA CCOC(=O)c1ccc(NC(=S)NN)cc1 13544502 AFWIXYFUAGZASP-UHFFFAOYSA-N 239.300 1.023 0 50 BDAA C[C@@H](NC(=O)CCc1ccccc1)C(=O)O 11888917 WHQOVJKEOBDJIV-SECBINFHSA-N 221.256 1.209 0 50 BDAA in-vitro Cc1c(C(=O)O)cnn1-c1ccccn1 11850946 CQEIZYGGTNLXOM-UHFFFAOYSA-N 203.201 1.274 0 50 BDAA in-vitro COCc1ccccc1C(=O)N(C)[C@H]1CCNC1 179070213 ZVQSPOOELNVQPR-LBPRGKRZSA-N 248.326 1.267 0 50 BDAA c1ccc(COCc2nnc3n2CCOC3)cc1 583945042 FKOQLKVIJVXECM-UHFFFAOYSA-N 245.282 1.525 0 50 BDAA Cn1nc(NC(=O)[C@H]2CC2(C)C)cc1C(=O)O 725218218 BKACZAMWOHYAJM-ZCFIWIBFSA-N 237.259 1.103 0 50 BDAA O=C1CO[C@@]2(CCN(C(=O)c3ccccc3)C2)C1 2325794864 UJWPECKARFXPAW-AWEZNQCLSA-N 245.278 1.261 0 50 BDAA C[C@@H](CC(=O)O)NC(=O)OC(C)(C)C 2562488 PYNDHEONPQYIAN-LURJTMIESA-N 203.238 1.374 0 50 BDAA in-vitro CCOC(=O)C(=O)c1cn(C)c2ccccc12 1691949 DFLGCVGOABTHCE-UHFFFAOYSA-N 231.251 1.924 0 50 BDAA O=C(NC1CCNCC1)c1cccc(F)c1 4298813 XOMMEPFBBQOIBI-UHFFFAOYSA-N 222.263 1.308 0 50 BDAA CC(=O)N1[C@@H](O)C[C@@H](C)N1c1ccccc1 4723595 FMWONULLLVRUJH-SKDRFNHKSA-N 220.272 1.367 0 50 BDAA O=C(O)c1cc(=O)c2cccc(Cl)c2[nH]1 4771615 HLBJQGJKDNDEPD-UHFFFAOYSA-N 223.615 1.880 0 50 BDAA CCc1ccc(C(=O)O)cc1[S@](=O)O 306792376 QQUXRPDKXCERCY-UHFFFAOYSA-N 214.242 1.528 0 50 BDAA COC[C@H](C)NC(=O)Cc1sc(C)nc1C 65371788 HDJHYGWZRGPIQE-ZETCQYMHSA-N 242.344 1.454 0 50 BDAA CCOC(=O)c1ncc(Cl)cc1N 1555700 KYZPCGKVPOZMIB-UHFFFAOYSA-N 200.625 1.494 0 50 BDAA in-vitro Sc1nnc(-c2cc[nH]n2)n1-c1ccccc1 4632444 HLCUHTJHQMRWAP-UHFFFAOYSA-N 243.295 1.946 0 50 BDAA COCCCNC(=O)COc1ccccc1C 5092333 DMJNGZUIRWYZTK-UHFFFAOYSA-N 237.299 1.527 0 50 BDAA OC1CCN(C(=S)NC2CCCC2)CC1 542898 HVHQSFPMFBPDFS-UHFFFAOYSA-N 228.361 1.260 0 50 BDAA C[C@H]1CNCCN1C(=O)[C@H](C)c1cccnc1 125971062 VTQYNTNFMPEQNC-WDEREUQCSA-N 233.315 1.005 0 50 BDAA CN(CCOCc1ccccc1)CC(=O)O 237180163 CYGAABHMWOBKRO-UHFFFAOYSA-N 223.272 1.220 0 50 BDAA O[C@H]1CCN(CCC2(O)CCC2)C12CCCC2 334645839 NTDREGJJPHMJDW-LBPRGKRZSA-N 239.359 1.671 0 50 BDAA CCC1(CC)[C@H](OC)C[C@H]1N(C)C(=O)[C@@H](C)N 157548568 PTQYFNJOKSJNHQ-GMTAPVOTSA-N 242.363 1.386 0 50 BDAA COc1ccc(C(=O)[C@@H](C)N(C)C)cc1 37333632 LODCRGDBFNUJIZ-SECBINFHSA-N 207.273 1.828 0 50 BDAA in-vitro C[C@H]1CN(C(=O)C2=CCCC2)CC[S@@](=O)C1 336627729 KKERPOAAVRIOFB-MGPLVRAMSA-N 241.356 1.324 0 50 BDAA C[C@@H](O)CCn1cnc2ccsc2c1=O 32547801 RVCYKRQIMUVQHA-SSDOTTSWSA-N 224.285 1.229 0 50 BDAA COC(=O)c1cc2nc(N)oc2cc1Cl 228903101 NWLLRLUBLXIMQD-UHFFFAOYSA-N 226.619 1.850 0 50 BDAA CCCc1occc1C(=O)Nc1nc(C)n(C)n1 293759355 UCDRRAVDVOAKCR-UHFFFAOYSA-N 248.286 1.921 0 50 BDAA CN(CCCC(=O)O)C(=O)C1[C@H]2CCC[C@H]12 164419982 BGHBDYSHFUAKMT-IUCAKERBSA-N 225.288 1.356 0 50 BDAA CCc1nc(CN2[C@H](C)CC(O)C[C@H]2C)no1 170089145 OSUFUNNCSPFTRW-RKDXNWHRSA-N 239.319 1.366 0 50 BDAA CO[C@@H](C)CS(=O)(=O)NCc1ccccc1 170616450 WRSMGMKBBUGLEL-JTQLQIEISA-N 243.328 1.141 0 50 BDAA Cc1nc(C)n(Cc2cc(C3CC3)no2)n1 657242857 HXYFJVGEXDIEAN-UHFFFAOYSA-N 218.260 1.809 0 50 BDAA CC(C)(O)[C@@H]1CCN(c2ncc(Cl)cn2)C1 670434404 IMMQGXJZRIBNSE-MRVPVSSYSA-N 241.722 1.727 0 50 BDAA O=C(O)c1cc2cc3c(cc2[nH]1)OCO3 489320 BJRAHWGTBUCWCY-UHFFFAOYSA-N 205.169 1.595 0 50 BDAA in-vitro COC(=O)c1ccc2[nH]cc(CCN)c2c1 2379550 VHVKZYNFOTZHLG-UHFFFAOYSA-N 218.256 1.456 0 50 BDAA in-vitro NCCc1nc2c(cnc3ccccc32)[nH]1 328441829 MSPIIRFCKYKSLG-UHFFFAOYSA-N 212.256 1.612 0 50 BDAA C=CC(=O)N1CCO[C@@H](c2ccccc2F)C1 820436810 NDHACGPSGKOTET-GFCCVEGCSA-N 235.258 1.912 0 50 BDAA CNc1cc(Br)ccc1C(N)=O 694950617 MXSBPDKQTBUKDF-UHFFFAOYSA-N 229.077 1.590 0 50 BDAA CC[C@]12C[C@H]1CN(Cc1cc(O)nc(C)n1)C2 1772810646 NMRGTQPQSLKBNC-GXFFZTMASA-N 233.315 1.723 0 50 BDAA COc1ccc2c3c1C(=O)CCN3CCC2=O 1303487 JGDRKVIOEZTDFN-UHFFFAOYSA-N 231.251 1.674 0 50 BDAA O=C(NC1(C(=O)O)CC1)OCc1ccccc1 402824 KHINKCGJKZSHAJ-UHFFFAOYSA-N 235.239 1.530 0 50 BDAA biogenic,in-vitro O=C(O)C1CCN(Cc2ccccn2)CC1 1503104 JFEQWWLLXPMZIL-UHFFFAOYSA-N 220.272 1.378 0 50 BDAA in-vitro CC(=O)N1CCC2(CC1)OC(=O)NC21CCC1 2325770670 XBULPSIJGKQOAA-UHFFFAOYSA-N 238.287 1.030 0 50 BDAA O=C(Nc1cc2cn[nH]c2cn1)C1CC1 2325810661 WPKXUNOVEXQMJO-UHFFFAOYSA-N 202.217 1.306 0 50 BDAA C=CC(=O)N1CCN(Cc2cccc(F)c2)CC1 848979580 RYXSUYRRRDJNMV-UHFFFAOYSA-N 248.301 1.656 0 50 BDAA C[C@@H](CN1CCC[C@@H](C(N)=O)C1)c1ccccc1 13771972 COBNTSYACIFRCW-GXTWGEPZSA-N 246.354 1.987 0 50 BDAA Cc1nc(NC(=O)C(C)(C)C(F)F)n[nH]1 336496423 ISENQQGJFNTVHJ-UHFFFAOYSA-N 218.207 1.343 0 50 BDAA Cc1coc(C(=O)N2CC[C@@](C)(C(=O)O)C2)c1 718454542 SCSAMMZXNBXDEP-GFCCVEGCSA-N 237.255 1.525 0 50 BDAA CN(C)C(=S)Oc1ccc(C=O)cc1 330063 NFZIRYOGSVRUQE-UHFFFAOYSA-N 209.270 1.724 0 50 BDAA in-vitro O=C(NC[C@H]1CCCO1)NC1CCCCC1 46867 RYUZWZOTJULRNS-LLVKDONJSA-N 226.320 1.797 0 50 BDAA in-vitro CCOC(=O)c1c(C)c[nH]c1C(=O)OC 402331 YNDMIOHDZDALCB-UHFFFAOYSA-N 211.217 1.286 0 50 BDAA CCOC(=O)CS(=O)(=O)C1CCCCC1 37684736 UZEZJGAIWIFCAF-UHFFFAOYSA-N 234.317 1.297 0 50 BDAA CC(C)(C)[C@H](CCC(=O)O)CC(=O)O 1605930 LHSCNQRBIIDZCB-SSDOTTSWSA-N 202.250 1.988 0 50 BDAA in-vitro COC(=O)CCc1c(C)[nH]c(C=O)c1C 2509771 ICSYWXKWNBYRGB-UHFFFAOYSA-N 209.245 1.550 0 50 BDAA in-vitro Cc1cccc(C[C@H](O)CNC(C)(C)C)n1 71773293 GHQCBRBCOGNXTF-LBPRGKRZSA-N 222.332 1.682 0 50 BDAA CN(C)c1ccc(-c2cc(C(N)=O)ccn2)cc1 32516024 OLOCOAUUUSMYHT-UHFFFAOYSA-N 241.294 1.914 0 50 BDAA CC1(C)Nc2ccccc2-c2nnnn21 6659157 GHBVYZBGZUPVBV-UHFFFAOYSA-N 201.233 1.458 0 50 BDAA CC(C)n1cc(C(=O)N2CCSCC2)cn1 77341286 UBXGVSMPDREOSK-UHFFFAOYSA-N 239.344 1.653 0 50 BDAA NS(=O)(=O)Cc1cccc(C(F)(F)F)c1 34977925 NWOBOMTYILDKKX-UHFFFAOYSA-N 239.218 1.494 0 50 BDAA Cn1nc(C(F)(F)F)c2cc(C(=O)O)cnc21 217677198 LMVMZKHGTGYNOR-UHFFFAOYSA-N 245.160 1.685 0 50 BDAA NC(=O)N1CC2(CCC2)[C@@H]1C1CCOCC1 333321676 UPUYAUAWZUOTBI-JTQLQIEISA-N 224.304 1.346 0 50 BDAA CSC1(CNC(=O)N2CC(F)C2)CC1 335722782 PWQPGKOSSMTTMX-UHFFFAOYSA-N 218.297 1.245 0 50 BDAA O=C(Nc1nc2ccccn2n1)[C@H]1C[C@H]1C1CC1 133204617 QWKVPLMKTZTAAI-UWVGGRQHSA-N 242.282 1.714 0 50 BDAA CC[C@@H]1CN(c2nccc(N)n2)CCN1C(C)C 96149810 RXFOOUYSRLLKTC-LLVKDONJSA-N 249.362 1.368 0 50 BDAA C[C@@H](C(=O)N1C[C@H](C)C[C@@H](C)C1)N1CCCC1 249318491 PPTRFPMRCBHLQQ-UPJWGTAASA-N 238.375 1.975 0 50 BDAA CC(C)n1ccnc1CNS(=O)(=O)C(C)C 534591672 FWIQMALKYKBPRZ-UHFFFAOYSA-N 245.348 1.292 0 50 BDAA C[C@@H](O)C(=O)NC1CCN(c2ccccc2)CC1 270781467 UBBXLIYBZBTAKH-LLVKDONJSA-N 248.326 1.152 0 50 BDAA c1cncc(-c2nccn2CCc2cnc[nH]2)c1 1940194875 YUNREAVJRIWQKR-UHFFFAOYSA-N 239.282 1.911 0 50 BDAA CCNC(=O)[C@@H](C)Oc1cccc(C)c1 33654542 IBYVIRKDWDGLSG-SNVBAGLBSA-N 207.273 1.898 0 50 BDAA CCC[C@H](C)C(=O)N1[C@@H](C)CCS1(=O)=O 1775989478 BKYLSUYFIFXDHK-IUCAKERBSA-N 233.333 1.373 0 50 BDAA CC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1C[C@@H](N)C2 100019746 NZJKEPNCNBWESN-OWUUHHOZSA-N 226.320 1.876 0 50 BDAA in-vitro Cc1cc(NC(=O)NCc2nccs2)on1 171149090 DDXCYTXIDLBNDF-UHFFFAOYSA-N 238.272 1.761 0 50 BDAA C=CC(=O)N[C@@H]1[C@@H]2CCO[C@@H]2C12CCC2 585086936 VLJZADKKFPBXRN-GDPRMGEGSA-N 207.273 1.246 0 50 BDAA Cc1nncn1CCN(C)Cc1cccc(O)c1 1506410512 UKXOOGSEQFQBAI-UHFFFAOYSA-N 246.314 1.424 0 50 BDAA CC(C)(C)C(=O)Nc1ccncc1C=O 161810 ICMXCEJBHWHTBH-UHFFFAOYSA-N 206.245 1.879 0 50 BDAA in-vitro COc1ccc2cc(C=O)c(=O)[nH]c2c1 269796 VUKFTGRTRKQOKY-UHFFFAOYSA-N 203.197 1.349 0 50 BDAA biogenic,in-vitro O=C(O)[C@H]1CC(=O)N(CCc2ccccc2)C1 266772 WXPXDXDHJYRETJ-NSHDSACASA-N 233.267 1.162 0 50 BDAA in-vitro Sc1nnc(C2CC2)n1C[C@H]1CCCO1 2526631 JCMBZQMCGOBDPK-MRVPVSSYSA-N 225.317 1.623 0 50 BDAA in-vitro NCCc1csc(-c2cccnc2)n1 3883062 PZKIIHTUOGOFKQ-UHFFFAOYSA-N 205.286 1.706 0 50 BDAA in-vitro CC(=O)C1CN(C(=O)c2cc(C)cc(C)c2)C1 1616039044 VOJBJFCHXRFQFI-UHFFFAOYSA-N 231.295 1.964 0 50 BDAA O=C(CCN1CCOCC1)c1cccs1 19626982 NIBBZUCSEIXLBU-UHFFFAOYSA-N 225.313 1.653 0 50 BDAA Cc1[nH]c(=N)[nH]c1C(=O)N[C@@H](C)c1cccnc1 1857687099 KREGUUCFRSIRBF-ZETCQYMHSA-N 245.286 1.017 0 50 BDAA CC[C@@H]1C=CCN1C(=O)c1cc(OC)ccn1 1857707063 XXLQFRGXAGNOMF-SNVBAGLBSA-N 232.283 1.881 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2CC[C@H]1[C@H]2C(=O)O 245204849 ICEBNUREWSCJKO-VGMNWLOBSA-N 241.287 1.717 0 50 BDAA in-vitro Fc1cccc(-c2nnc3n2CCOCC3)c1 2100541097 VRQQXMASBFYPBK-UHFFFAOYSA-N 233.246 1.657 0 50 BDAA c1cncc(CN=c2[nH]cc3ccnc-3[nH]2)c1 2325814547 JYHWKUIGKNTQSL-UHFFFAOYSA-N 225.255 1.339 0 50 BDAA COC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccccc1 161253 ZZQDAVSMSTUQAQ-LLVKDONJSA-N 246.266 1.488 0 50 BDAA O=C(O)CSC(=S)N1CCCCC1 241551 OKGGXLDTGBINSP-UHFFFAOYSA-N 219.331 1.575 0 50 BDAA COc1ccc([C@@H](O)C(=O)O)cc1Cl 395710 CRCOCWUKCBKJJH-MRVPVSSYSA-N 216.620 1.467 0 50 BDAA C[C@@H](OCc1ccccc1)[C@@H](N)C(=O)O 402726 ONOURAAVVKGJNM-PSASIEDQSA-N 209.245 1.004 0 50 BDAA CC(C)(C)OC(=O)N[C@H]1CC[C@H](O)CC1 1436084 DQARDWKWPIRJEH-KYZUINATSA-N 215.293 1.815 0 50 BDAA CCN1CCC(NCCCOC)CC1 2499060 LPGHQOZIFNSTDP-UHFFFAOYSA-N 200.326 1.097 0 50 BDAA CNCc1nc(-c2cccc(C)c2)no1 4487187 RKGDFVNGUPNAIG-UHFFFAOYSA-N 203.245 1.764 0 50 BDAA Cn1c(CCCNC=O)nc2ccccc21 4810172 FQFSORWXUMWVLC-UHFFFAOYSA-N 217.272 1.252 0 50 BDAA COc1cc(-c2c[nH]nc2N)cc(OC)c1OC 4810370 DYGFJYIWPGCIEE-UHFFFAOYSA-N 249.270 1.685 0 50 BDAA O=C(O)CSc1nc2ccc(F)cc2[nH]1 9927091 SUBRQUMRYKKVPF-UHFFFAOYSA-N 226.232 1.879 0 50 BDAA COc1cc(OC)c([C@H](C)O)c(OC)c1 20233018 OSDJJQHSRCSLPC-ZETCQYMHSA-N 212.245 1.766 0 50 BDAA O=C(O)c1c(F)cc(O)cc1Br 307141257 DETWBULQIDOLNV-UHFFFAOYSA-N 235.008 1.992 0 50 BDAA COc1cncc2ncc(Br)n12 66322890 IOOHMVSVMBNHGS-UHFFFAOYSA-N 228.049 1.500 0 50 BDAA in-vitro C[C@H]1CN(C(=O)OC(C)(C)C)CCCN1 22060176 GDTFCUXOVITPHU-VIFPVBQESA-N 214.309 1.605 0 50 BDAA in-vitro COC(=O)c1ccc2c(c1)[C@H](N)CCC2 39085474 SJXJNEAOJHBQIZ-LLVKDONJSA-N 205.257 1.809 0 50 BDAA O=Cc1cc(Br)c(O)cc1O 34195603 YIIXIVBXVLTMHQ-UHFFFAOYSA-N 217.018 1.673 0 50 BDAA FC(F)C1CCN(c2ncccn2)CC1 334378355 GRIUQUUFPXEZSO-UHFFFAOYSA-N 213.231 1.958 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H](O)CC(F)(F)C1 72267070 NCHCRPISXZGPTH-SSDOTTSWSA-N 237.246 1.623 0 50 BDAA Cc1cscc1C(=O)N(C)CCCN 132799315 GQKFZTCRXXUWHV-UHFFFAOYSA-N 212.318 1.477 0 50 BDAA O[C@H]1CC23CC=CCC2(CC=CC3)[C@H]1O 45027893 JHIXXCHDUJOBKI-ZSVAQUKISA-N 206.285 1.785 0 50 BDAA CO[C@H](C)c1cccc(-c2nc(=O)n(C)[nH]2)c1 426594800 ISWLHMANZDATEI-MRVPVSSYSA-N 233.271 1.483 0 50 BDAA O=C1COc2ccc(-c3cncnc3)cc2N1 426428778 MFSSKPMHQZKRCT-UHFFFAOYSA-N 227.223 1.475 0 50 BDAA CCc1ccc(-c2nc(CC(N)=O)no2)cc1 96511618 AJHWTIZPQXGVCQ-UHFFFAOYSA-N 231.255 1.327 0 50 BDAA C[C@@]1(CNC(=O)C[C@H]2C=CCC2)CCC(=O)N1 333566330 XFXHJTBRFWVYRA-GWCFXTLKSA-N 236.315 1.128 0 50 BDAA Cc1nnc(CN2CCCC[C@H]2C(=O)O)s1 534584993 BDAZUQYUAKUZCM-QMMMGPOBSA-N 241.316 1.286 0 50 BDAA C[C@]1(c2ccccc2)CCCN(CCC(N)=O)C1 91965265 HIGUWDNQTQIIQS-HNNXBMFYSA-N 246.354 1.916 0 50 BDAA CCOC(=O)c1ncncc1Br 91692105 GHOKOMYFAWORIY-UHFFFAOYSA-N 231.049 1.416 0 50 BDAA in-vitro C[C@@H]1C[C@@H]1NC(=O)N[C@@H]1[C@@H]2CCO[C@H]2C1(C)C 245305067 HYPLSVMFVWGXJU-ZKKRXERASA-N 238.331 1.508 0 50 BDAA O=C(COc1ccc(F)cc1)N1CCCC1 316079 AJVMKMWCEVOBPX-UHFFFAOYSA-N 223.247 1.827 0 50 BDAA C[C@@H]1c2c(F)cccc2CCN1C(=O)CCN 299753626 YVQSFBASPKJLNT-SECBINFHSA-N 236.290 1.620 0 50 BDAA O=C1C[C@H]2CN(Cc3ccccc3)CCN2C1 250661056 ZPTXWXVQWSAOBA-ZDUSSCGKSA-N 230.311 1.146 0 50 BDAA CCCCS(=O)(=O)N[C@H](C)c1ncc(C)[nH]1 534588244 SKLRBMGABAVBIT-SECBINFHSA-N 245.348 1.499 0 50 BDAA COCC(C)(C)CNC(=O)Cn1cccc1 824339088 DCXGQEJGMNLHJY-UHFFFAOYSA-N 224.304 1.277 0 50 BDAA CC(=O)N1CCC[C@@H](N=c2cc(C)[nH]c(C)c2)C1 584887866 NTMNNNURCZRPIS-CYBMUJFWSA-N 247.342 1.543 0 50 BDAA Cc1ccc(C)c([C@@H](C)NC(=O)N2CC(O)C2)c1 584895540 YQSDIWWGJMBLNO-LLVKDONJSA-N 248.326 1.751 0 50 BDAA C=CC(=O)N[C@H]1CCC[C@@H]1Cc1cnn(C)c1 1335287122 KGLUFNFQXPQXSG-NEPJUHHUSA-N 233.315 1.434 0 50 BDAA C[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1N 84237574 OWWPBKGSGNQMPL-RKDXNWHRSA-N 214.309 1.591 0 50 BDAA in-vitro O=C(Cc1cccc(F)c1)N[C@@H]1CC[C@H]1O 335503241 GBTRISZZIBYEIV-GHMZBOCLSA-N 223.247 1.008 0 50 BDAA Cn1nc2c(c1NC(=O)c1cc[nH]c1)CSC2 1529126393 IQLOHFUCOOWODF-UHFFFAOYSA-N 248.311 1.747 0 50 BDAA C[C@@H](O)CN(C)Cc1cn(C)nc1C(C)(C)C 130765027 QFGPOGDZCVTLFT-SNVBAGLBSA-N 239.363 1.530 0 50 BDAA CC(C)CO[C@@H]1CCN(C(=O)c2ccnnc2)C1 132954275 YJVNLJBXPHCRND-GFCCVEGCSA-N 249.314 1.364 0 50 BDAA NCc1ccnc(OCC(F)(F)F)c1 22222878 MASUAGXDVXJRDP-UHFFFAOYSA-N 206.167 1.481 0 50 BDAA in-vitro CC(=O)NCC(=O)Nc1cccc(C)c1C 13011733 ZZSHFPKTEJTNJY-UHFFFAOYSA-N 220.272 1.378 0 50 BDAA O=C1CCN(c2ccc3[nH]ncc3c2)CC1 19087715 QUOPDAVBCGRZQF-UHFFFAOYSA-N 215.256 1.732 0 50 BDAA Cn1nccc1C(=O)NCCc1ccccc1 6741373 PAMLUSQANZQITC-UHFFFAOYSA-N 229.283 1.393 0 50 BDAA C[C@H](NC(=O)C1CCCC1)c1nn(C)cc1O 1653244900 KIQNZMBBTFNESS-QMMMGPOBSA-N 237.303 1.493 0 50 BDAA CCn1nncc1CNc1ncccc1Cl 416430050 ZGPBXXSLLMSKKL-UHFFFAOYSA-N 237.694 1.959 0 50 BDAA COc1ccc(CNC(=O)[C@@H]2CCCO2)cc1 476532 VUHXHMGNBINEHD-LBPRGKRZSA-N 235.283 1.490 0 50 BDAA Cc1cc2cc(OCC(=O)O)ccc2n1C 873815 REAUDJIOJPUNBG-UHFFFAOYSA-N 219.240 1.950 0 50 BDAA CCCNC(=O)[C@@H]1C[N@]1Cc1ccc(OC)cc1 1857621599 MDQXDFJSAMXPHK-BBRMVZONSA-N 248.326 1.406 0 50 BDAA CN(C)CCCNC(=O)CCc1ccccc1 2773763 GDKLARABIAIFOH-UHFFFAOYSA-N 234.343 1.687 0 50 BDAA CCCNC(=O)C(=O)Nc1ccc(C)cc1 2993841 HQXSCKBQQNHDAE-UHFFFAOYSA-N 220.272 1.460 0 50 BDAA CCN1CCC(NCC(C)(C)CN(C)C)CC1 3683464 JVOFYYDGNAVMGU-UHFFFAOYSA-N 241.423 1.648 0 50 BDAA CS(=O)(=O)Cc1cc(F)c(F)cc1F 4290608 DHUUUTRYHQFMJX-UHFFFAOYSA-N 224.203 1.649 0 50 BDAA Nc1cc(=O)[nH]c(N2CCc3ccccc32)n1 4386431 VVPRPPCTZQISAB-UHFFFAOYSA-N 228.255 1.046 0 50 BDAA Cc1cccc(C(=O)NCCN(C)C)c1 4700054 TWCPZXMIPJDXCF-UHFFFAOYSA-N 206.289 1.286 0 50 BDAA CNC(=O)[C@@H](C)Oc1ccc(Cl)cc1 58229865 QXEQWPCACNNDIY-SSDOTTSWSA-N 213.664 1.853 0 50 BDAA CCN[C@H](C)C(=O)c1ccc2c(c1)OCO2 65740986 MJEMIOXXNCZZFK-MRVPVSSYSA-N 221.256 1.596 0 50 BDAA in-vitro Cc1c(O)ccc(N2C[C@@H](C(=O)O)CC2=O)c1C 65395666 NSVWTTBZURORJS-VIFPVBQESA-N 249.266 1.447 0 50 BDAA NCc1nc(-c2cc(C3CC3)on2)no1 409421979 ATEGHBQDPAEVLY-UHFFFAOYSA-N 206.205 1.061 0 50 BDAA O=C1NC[C@]2(CCCN(Cc3ccccn3)C2)O1 72463268 UDKWFAJNFUEJIP-ZDUSSCGKSA-N 247.298 1.156 0 50 BDAA C[C@H]1CC[C@@H](CNC(=O)OC(C)(C)C)NC1 211672774 HFAZFQJYDPHNQJ-UWVGGRQHSA-N 228.336 1.899 0 50 BDAA CCc1ccc2ncn([C@@H](C)CO)c(=O)c2c1 43139834 YZQNVTPMSMDWOH-VIFPVBQESA-N 232.283 1.512 0 50 BDAA O=C1OCCN1C[C@@H](O)c1ccccc1 48235701 XAINKWDKGNVXFB-SNVBAGLBSA-N 207.229 1.172 0 50 BDAA COC(=O)CNC(=O)c1ccc2c(ccn2C)c1 40267278 BVACZRBTGJCODD-UHFFFAOYSA-N 246.266 1.081 0 50 BDAA FC[C@@H]1CN(Cc2ccccn2)CCCO1 334646766 LBBFGUFMRDTNBC-GFCCVEGCSA-N 224.279 1.642 0 50 BDAA N[C@H]1CCCN(C2CSCCSC2)C1 238677252 OHGKAYHTVKZZGJ-VIFPVBQESA-N 232.418 1.258 0 50 BDAA CC(=O)O[C@@H]1[C@H]2[C@H]3S[C@@H]4[C@H]5[C@@H]3CC[C@@H]2[C@H]5[C@H]14 253494238 WUYWDGFGKXAKCS-HUQTVYIWSA-N 236.336 1.934 0 50 BDAA COC(=O)c1nc(-c2ccccc2O)co1 261258822 DJOBIZPBWDWECD-UHFFFAOYSA-N 219.196 1.834 0 50 BDAA c1cc([C@H]2CCCN(C[C@H]3CCOC3)C2)n[nH]1 613208857 NDQGTQAZYBMLRR-NEPJUHHUSA-N 235.331 1.626 0 50 BDAA CN1CCC[C@@H]1CCNC(=O)Nc1cccnc1 299776799 DDDJYXBGVWJDKY-GFCCVEGCSA-N 248.330 1.687 0 50 BDAA CC(C)(C)NC(=O)O[C@H]1CCn2ccnc21 498051003 BBDVWGBOCRFMKY-QMMMGPOBSA-N 223.276 1.853 0 50 BDAA Cc1cnc(CN(C)C[C@H]2CCCN2C)[nH]1 584885819 LOTZLNLAMJLXFM-LLVKDONJSA-N 222.336 1.244 0 50 BDAA CCN1CCN(Cc2cccc(OC)c2)CC1 19536984 FWMRYKAXAJEZIO-UHFFFAOYSA-N 234.343 1.833 0 50 BDAA O=C(O)c1cc(Cl)cc2c1OCCN2 39075833 RDIXXNVIEWPZCD-UHFFFAOYSA-N 213.620 1.843 0 50 BDAA in-vitro O=C(O)c1ccc2c(c1)CN(C(=O)C1CC1)CC2 211920990 LDEVSECAVVMWHY-UHFFFAOYSA-N 245.278 1.680 0 50 BDAA O=C(O)c1cc(=O)[nH]n1-c1ccccc1F 213444820 YAGZLXOBICTGIT-UHFFFAOYSA-N 222.175 1.003 0 50 BDAA O=C(NCCCCO)c1coc2cccc(O)c12 585122189 PZHMYTRMRNKSDM-UHFFFAOYSA-N 249.266 1.641 0 50 BDAA CC1(C(=O)Nc2cnn(CC(=O)O)c2)CCC1 647747156 WAHQLESDTNTJTB-UHFFFAOYSA-N 237.259 1.096 0 50 BDAA CCC[C@@H](N)C(=O)N(CC)Cc1ccoc1 195554200 HOSUZHBZMRYVRV-LLVKDONJSA-N 224.304 1.756 0 50 BDAA O=C1CCN(C(=O)c2ccc(F)cc2)CC1 2527228 JBHMGVTZNXWWFM-UHFFFAOYSA-N 221.231 1.631 0 50 BDAA in-vitro CN1C(=O)C(=O)c2cccc(C(F)(F)F)c21 12416794 JAXOXOOOXCOXAN-UHFFFAOYSA-N 229.157 1.865 0 50 BDAA O=C(C1CCNCC1)N1CCc2ccccc2C1 12955111 BAUPZLTVOMQSAD-UHFFFAOYSA-N 244.338 1.571 0 50 BDAA CCOCCC(=O)Nc1ccccc1C(=O)O 13944150 OUVOOKBUXBYSLI-UHFFFAOYSA-N 237.255 1.750 0 50 BDAA O=c1cc(Cl)nc(O)n1Cc1ccccc1 17196006 HVFWAEIVJCCLQR-UHFFFAOYSA-N 236.658 1.651 0 50 BDAA O=C(O)[C@H]1CC(=O)N(c2ccc(F)cc2F)C1 19258954 CJFSZWJZSGREJQ-LURJTMIESA-N 241.193 1.402 0 50 BDAA NCCCN1CCN(Cc2ccccc2)CC1 19428185 DQZBCJSBHYEUAY-UHFFFAOYSA-N 233.359 1.153 0 50 BDAA CCc1ccc2[nH]c3nc(NN)nnc3c2c1 6519763 IDYORWHNMOCXQO-UHFFFAOYSA-N 228.259 1.354 0 50 BDAA COc1cccc([C@H](C)NS(C)(=O)=O)c1 6729063 OUMBIGAEFUSULT-QMMMGPOBSA-N 229.301 1.305 0 50 BDAA CCOC(=O)c1nn(C)cc1C(F)(F)F 147316559 UHIOTPMMRODCRZ-UHFFFAOYSA-N 222.166 1.616 0 50 BDAA COc1c(N)cccc1-c1ncn(C)n1 150057141 FIAZRZSVFOMYSD-UHFFFAOYSA-N 204.233 1.073 0 50 BDAA CC(C)(O)CN[C@H](CO)c1ccsc1 330363801 SYQINLKWSWSNKO-SECBINFHSA-N 215.318 1.142 0 50 BDAA Cc1n[nH]c(C)c1NC(=O)[C@H]1[C@H](C)C1(F)F 335047166 HSBZZZJENDCZCK-MHTLYPKNSA-N 229.230 1.866 0 50 BDAA O=C(NC1CCNCC1)[C@@]12CCC[C@@H]1C2 335381292 QINLTGQBIJYTQK-BXKDBHETSA-N 208.305 1.045 0 50 BDAA O=C(O)CCN1CCCN(C2CCCC2)CC1 738587710 BDLAWOAHAIOQGW-UHFFFAOYSA-N 240.347 1.411 0 50 BDAA Cc1c[nH]nc1CNC1(C)CC(F)(F)C1 873198069 ZNXBOEZHSVDUAX-UHFFFAOYSA-N 215.247 1.996 0 50 BDAA CN(C1=NC(=O)CS1)c1ccc(O)cc1 205870 VLRZTUWWTUBKBF-UHFFFAOYSA-N 222.269 1.458 0 50 BDAA CCOC(=O)Cn1c(C)nc2ccccc21 233120 CZOUBDOPPXEOKN-UHFFFAOYSA-N 218.256 1.908 0 50 BDAA CCn1ccnc1[C@H](O)c1ccccc1OC 237767 WFMGGGPNXVDXCS-GFCCVEGCSA-N 232.283 1.993 0 50 BDAA Cc1ccn(S(=O)(=O)c2ccc(F)cc2)n1 618616 KNEKRPKXHRGDKJ-UHFFFAOYSA-N 240.259 1.568 0 50 BDAA CC1(Cc2nc3ccccc3[nH]2)OCCO1 2472115 ZWWLTDXBAITBAI-UHFFFAOYSA-N 218.256 1.868 0 50 BDAA COc1ccc(C2(O)CCNCC2)cc1 2545022 RGFHJSYBDBNFMX-UHFFFAOYSA-N 207.273 1.266 0 50 BDAA Cc1cccc(-c2noc(C(=O)NC3CC3)n2)c1 6743044 MIMOOWUJCHAZDT-UHFFFAOYSA-N 243.266 1.937 0 50 BDAA C=CC(=O)N1CCCN(Cc2ccccc2)CC1 307656423 QKEZKRZRLVKTMU-UHFFFAOYSA-N 244.338 1.907 0 50 BDAA Cc1ccc(C(=O)NCCc2ncc[nH]2)c(C)n1 135486991 FDZWALMFSNCFCI-UHFFFAOYSA-N 244.298 1.394 0 50 BDAA Cn1cccc1C(=O)NCCCC1(O)CCC1 421978412 IQXDWYBYJUJORU-UHFFFAOYSA-N 236.315 1.450 0 50 BDAA CC(=O)N1Cc2cnc(C(C)(C)C)nc2C1 67740990 PCJKJJRPJAKFOG-UHFFFAOYSA-N 219.288 1.636 0 50 BDAA CC(C)c1ccc(N2CC[C@H](CN(C)C)C2)nn1 1506422626 DXLIPHNHNAGBDU-GFCCVEGCSA-N 248.374 1.988 0 50 BDAA OCC[C@]1(c2ccc(Cl)cc2)CCNC1 66347897 ILTULPUUFNFODT-GFCCVEGCSA-N 225.719 1.954 0 50 BDAA COc1cc(N)cc(CCC(=O)O)c1OC 36559124 DWOJIEHUWQDXGP-UHFFFAOYSA-N 225.244 1.303 0 50 BDAA biogenic,in-vitro Cc1ccc2cc(C=O)c3nnnn3c2c1 335952 MXUWJKSUQKYVSP-UHFFFAOYSA-N 212.212 1.398 0 50 BDAA Cc1cc(CN(C)Cc2csnn2)no1 122965612 BPTVOYOQEQUBDV-UHFFFAOYSA-N 224.289 1.467 0 50 BDAA C[C@@H]1OCC[C@@H]1C(=O)N1CCC(CF)CC1 334531572 KGUITSWGECNAOU-ONGXEEELSA-N 229.295 1.620 0 50 BDAA Cc1cc(C(=O)N[C@H]2C[C@@H]3OCC[C@H]23)cnc1C 219638799 USILUWGFDWCXTA-AGIUHOORSA-N 246.310 1.606 0 50 BDAA C[C@H]1CN(C)CCN1Cc1ccncc1F 336215665 PEXOKDVWTWVAAG-JTQLQIEISA-N 223.295 1.357 0 50 BDAA CON(C)C(=O)C(C)(C)NC(=O)OC(C)(C)C 49378210 XRIPRJRSUDUZQF-UHFFFAOYSA-N 246.307 1.310 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@@H]2NCCC[C@H]21 82359766 XEDSJRNOTLOESP-VHSXEESVSA-N 226.320 1.748 0 50 BDAA O=C(O)[C@@H](C[C@H]1COCCO1)C(F)(F)F 334163899 WQIKSOQPKGGKRQ-NTSWFWBYSA-N 228.166 1.055 0 50 BDAA O=C(NC[C@H]1CCC[C@@H]1O)c1cc(F)c[nH]1 293368219 OSFMDAWQGBNTRK-XCBNKYQSSA-N 226.251 1.045 0 50 BDAA O=C1Nc2cnccc2C12CCOCC2 148730321 KVJHBRRDBGTETK-UHFFFAOYSA-N 204.229 1.082 0 50 BDAA CC(C)Cn1cc(C(=O)NCC(=O)C2CC2)cn1 180805577 KBJYFJSASUTSMN-UHFFFAOYSA-N 249.314 1.248 0 50 BDAA Cc1nc([C@H]2CN(C)C(=O)N2)n(C(C)(C)C)n1 96139702 JBKZEJNRTKHMKX-MRVPVSSYSA-N 237.307 1.038 0 50 BDAA O=S(=O)(c1ccccc1)n1cccc1O 261493701 HLMABIBGYDMDTJ-UHFFFAOYSA-N 223.253 1.431 0 50 BDAA CN(C)c1cncc(-c2cccc(C(=O)O)c2)n1 534652340 KMKZKGWRLSCTKE-UHFFFAOYSA-N 243.266 1.908 0 50 BDAA CC(C)[C@@H](CN=c1cc[nH]cc1F)N(C)C 584891126 SENRHSGWHJECTA-GFCCVEGCSA-N 225.311 1.641 0 50 BDAA C[C@@H](NC(=O)c1ccc(C(=O)O)cn1)C(F)F 389689698 ISEOYZMDHDLTHS-RXMQYKEDSA-N 244.197 1.163 0 50 BDAA Oc1cccc([C@@H](O)CNCc2ccccn2)c1 67319288 VZSURLQUQZLWER-AWEZNQCLSA-N 244.294 1.610 0 50 BDAA CN(C)CC[C@H]1CCCCN1Cc1cncnc1 1506415231 MNGVLHSSNIVTGG-CQSZACIVSA-N 248.374 1.783 0 50 BDAA Cc1ccncc1NC(=O)[C@@H]1[C@H]2CCOC[C@H]21 1875276007 BVCZSYQDXKWXKB-HOSYDEDBSA-N 232.283 1.611 0 50 BDAA C[C@@]12CCC(=O)N1c1ccccc1-c1nnnn12 952964005 OIDLFDGSNHSNCR-GFCCVEGCSA-N 241.254 1.153 0 50 BDAA CC(C)(C)[C@H](N)C1(O)CCC2(CC1)OCCO2 958527904 IDSXPHKETIYSDG-JTQLQIEISA-N 243.347 1.408 0 50 BDAA C=CC(=O)NC[C@@H]1COC2(CCCCC2)O1 1335316551 ISRHJHPPHUGKEV-SNVBAGLBSA-N 225.288 1.364 0 50 BDAA C=CC(=O)N[C@H](c1ccccc1)c1ccn(C)n1 1776005153 CNFGJUUWXZMTKH-CQSZACIVSA-N 241.294 1.812 0 50 BDAA COC(=O)[C@@H](C)N(C(=O)CC1CC1)C1CCC1 170611507 ROAAHWKQBWTYOX-SECBINFHSA-N 239.315 1.729 0 50 BDAA O=C1NCc2c1cccc2C(F)(F)F 95803687 UYOAUXNGRMUPJJ-UHFFFAOYSA-N 201.147 1.949 0 50 BDAA in-vitro CCn1ccc(CNC(=O)c2ccoc2)n1 412492802 YJGJNWJTOATJKT-UHFFFAOYSA-N 219.244 1.426 0 50 BDAA CC(C)[C@@H](C(=O)NCC(=O)O)c1ccccc1 195542590 CNUJOEFQVCLBOI-GFCCVEGCSA-N 235.283 1.627 0 50 BDAA OC[C@@H](O)COc1ccccc1Cl 398794 UEDJPYLQEIVDLD-SSDOTTSWSA-N 202.637 1.072 0 50 BDAA O=C(O)[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1 139281 PBIAEAYJEYOSMG-SSDOTTSWSA-N 239.658 1.778 0 50 BDAA in-vitro NS(=O)(=O)c1cc(O)c2ccccc2c1 274694 UVUPYJHRUARFIM-UHFFFAOYSA-N 223.253 1.193 0 50 BDAA CCn1nc(C)c(-c2cc(C(=O)O)n[nH]2)c1C 8738562 MYUXPJBRMDDBIF-UHFFFAOYSA-N 234.259 1.608 0 50 BDAA in-vitro COC(=O)c1c(N)ccc2c1OC[C@@H]1C[C@H]21 142760805 HQVWUGJCQQJEQP-XPUUQOCRSA-N 219.240 1.551 0 50 BDAA in-vitro COC(Cc1ccccc1NC=O)OC 145826817 XEOSZGOHYKLFBM-UHFFFAOYSA-N 209.245 1.416 0 50 BDAA in-vitro Cc1cc(NCc2nocc2C)nc(CO)n1 1120871122 MBBOCXQRXNGODY-UHFFFAOYSA-N 234.259 1.186 0 50 BDAA CC(=O)NC1CCC(Nc2ncccn2)CC1 263683979 IRQFCLUUIFNGLS-UHFFFAOYSA-N 234.303 1.336 0 50 BDAA CCOC(=O)c1cc2c([nH]c1=O)C[C@H](C)CC2=O 13637174 WYFZFJHHMCCAGD-ZETCQYMHSA-N 249.266 1.317 0 50 BDAA O=C1O[C@H](c2ccccc2)CN1C1CCNCC1 167163092 HKJOWCCIQUHNTQ-ZDUSSCGKSA-N 246.310 1.932 0 50 BDAA OCCO[C@@H]1CC[C@H](O)[C@H]2CCCC[C@H]21 1596970 KJPLKCWVWHHLOA-WHOHXGKFSA-N 214.305 1.325 0 50 BDAA CC(C)(C)c1cnc2c(=O)[nH]cnc2n1 6493058 GLQJGHVNHIFLTD-UHFFFAOYSA-N 204.233 1.011 0 50 BDAA CCCCN1CCN(CCOC)[C@@H](CC)C1 229387752 GHZBKLXVRWQIAN-ZDUSSCGKSA-N 228.380 1.829 0 50 BDAA Cc1cc(CN(C)C(=O)c2ccoc2)no1 40087872 HNIJYGHKRCHRCC-UHFFFAOYSA-N 220.228 1.848 0 50 BDAA O=C(O)Cn1cc(NC(=O)C2CC3(CC3)C2)cn1 663056884 DIPHQXNYQYPPLZ-UHFFFAOYSA-N 249.270 1.096 0 50 BDAA Cc1cncnc1NCCc1cc[nH]n1 1337253631 VOTVJWNIUDSNTJ-UHFFFAOYSA-N 203.249 1.163 0 50 BDAA COC(=O)c1cnc2c(c1Cl)CC(=O)N2 575441111 ZGDIICAZWSCEBE-UHFFFAOYSA-N 226.619 1.016 0 50 BDAA COc1c(Cl)cnc(Cl)c1C(N)=O 53482 NUWPKNXOHAEFHD-UHFFFAOYSA-N 221.043 1.496 0 50 BDAA Cc1ccc(C)c(CN2CC[C@@H](O)C2)c1 212804 GGOPGTUMPPQSLE-CYBMUJFWSA-N 205.301 1.870 0 50 BDAA CC1(C)NC(=S)N(c2ccccc2)C1=O 403576 SOWKARYGXPPVML-UHFFFAOYSA-N 220.297 1.686 0 50 BDAA CC[C@H](C)NC(=O)COc1ccc(OC)cc1 455215 JMPLRDMJVHBXRI-JTQLQIEISA-N 237.299 1.989 0 50 BDAA Cc1ccc(CC(=O)N[C@@H]2CCSC2=O)cc1 466343 DEPUUJOMVMGWCA-LLVKDONJSA-N 249.335 1.686 0 50 BDAA CC(=O)c1ccc2c(c1)CCN2C(C)=O 1508038 DDTZNSOMVMYKHA-UHFFFAOYSA-N 203.241 1.798 0 50 BDAA COC(=O)[C@@H]1CC[C@@H](NC(=O)OC(C)(C)C)C1 2579375 ZZGMDDXYOHHJMT-RKDXNWHRSA-N 243.303 1.853 0 50 BDAA COC(=O)[C@@H]1CNC[C@H]1c1ccc(OC)cc1 6646729 YZBHPTZUARKXKZ-NWDGAFQWSA-N 235.283 1.171 0 50 BDAA O=c1cc(NCCCO)c2ccccc2o1 100430208 AYFVBKMXPXKPFK-UHFFFAOYSA-N 219.240 1.587 0 50 BDAA COC(=O)c1ccc2c(c1)CCC[C@@H]2O 116944292 JHHRDBVCXBENEC-NSHDSACASA-N 206.241 1.843 0 50 BDAA in-vitro O=CNCc1nc(Br)cs1 116454736 YJHBNJKFVASWNG-UHFFFAOYSA-N 221.079 1.152 0 50 BDAA OCCNCCCOc1ccccc1Cl 23550099 ORAYWMLCMMIDDF-UHFFFAOYSA-N 229.707 1.691 0 50 BDAA COc1cc(C)oc(=O)c1Br 139517184 XNYLQAXHTKTHOQ-UHFFFAOYSA-N 219.034 1.719 0 50 BDAA COC(=O)[C@H]1CN(C(=O)OC(C)(C)C)[C@@H]1C 307346926 XCIXLYKMSJVCGF-SFYZADRCSA-N 229.276 1.415 0 50 BDAA CC[C@@H](C)CN1CCN(c2ccnc(C)n2)CC1 127389209 LLZGEKITUIPQKQ-GFCCVEGCSA-N 248.374 1.953 0 50 BDAA CCc1nccn1CCC(=O)Nc1cc(C)on1 151885137 ZIVGKALSOYUHJY-UHFFFAOYSA-N 248.286 1.771 0 50 BDAA COCc1noc(-c2[nH]c(C)cc2C)n1 67920961 DILIJURXEFRZTL-UHFFFAOYSA-N 207.233 1.828 0 50 BDAA CN1CCCN(C2Cc3ccccc3C2)CC1 23283069 SKUADIXGHGETBY-UHFFFAOYSA-N 230.355 1.791 0 50 BDAA C=CC(=O)N1CCC[C@@H](n2nc(C)nc2C)C1 328599419 RQZDBPSBJDNZAK-LLVKDONJSA-N 234.303 1.244 0 50 BDAA NC(=O)NOCc1ccc(F)cc1Cl 1398291 ABPYUVPPDHCERJ-UHFFFAOYSA-N 218.615 1.579 0 50 BDAA Cc1ccccc1-c1nc(Cn2ccnn2)no1 128075982 YCERGTBNMMQCOY-UHFFFAOYSA-N 241.254 1.685 0 50 BDAA O=C(O)C[C@H]1Oc2ccc(Cl)cc2NC1=O 5137622 MOZBBVBSBDWULD-MRVPVSSYSA-N 241.630 1.514 0 50 BDAA CN(C)CC(=O)N1CCCC[C@H]1C(F)F 334242917 PCZLINWJSLHKMO-QMMMGPOBSA-N 220.263 1.194 0 50 BDAA O=C1CCCN1CC(=O)N1[C@H]2CCC[C@H]1CC2 334399571 XUBBERNUUVKVIO-QWRGUYRKSA-N 236.315 1.152 0 50 BDAA Cn1nccc1NC(=O)C(C)(C)C(F)F 336610272 IRVMVSQRMQZYQE-UHFFFAOYSA-N 217.219 1.650 0 50 BDAA O=C(O)CC[C@@]1(CC(=O)O)CCCC(=O)C1 43198719 QRQDKZDAGNETMC-NSHDSACASA-N 228.244 1.455 0 50 BDAA Cc1nc2c(C)cc(-c3ccnn3C)cn2n1 426396403 KGEWCLZLDFAJJE-UHFFFAOYSA-N 227.271 1.747 0 50 BDAA C=CC(=O)N[C@@H]1CCCN2CCCC[C@H]12 863970881 YUHFAAKWLMVQFL-GHMZBOCLSA-N 208.305 1.306 0 50 BDAA O=C(O)CCc1cccc(N2C(=O)C=CC2=O)c1 134674525 RNMRXSRBGKSPAL-UHFFFAOYSA-N 245.234 1.133 0 50 BDAA CC/C=C(\C)C(=O)N1CCC[C@@H]1CNC 269200113 VAJJIVLAFMLAOW-CDCCAWJDSA-N 210.321 1.553 0 50 BDAA Cc1csc(CN2C[C@H](C3CC3)[C@@H](N)C2)n1 91325402 RPFQIACELMATIM-MNOVXSKESA-N 237.372 1.621 0 50 BDAA Cc1cc(-c2nc([C@H]3CCOC3)no2)no1 96131905 OKRLNJZXWFKAJZ-ZETCQYMHSA-N 221.216 1.537 0 50 BDAA O=C(NCc1ccoc1)N1CCC[C@H]1CF 296288977 ITOUNHVISZQYPQ-JTQLQIEISA-N 226.251 1.923 0 50 BDAA CN(C)C(=O)CCc1cccc([C@H]2CCCN2)n1 252508566 XPBKQNOGNYETBW-GFCCVEGCSA-N 247.342 1.527 0 50 BDAA CN(C)C[C@H]1CNC[C@@H]1c1ccccc1 601014762 BUUNJRAKOZFHMS-CHWSQXEVSA-N 204.317 1.551 0 50 BDAA CCCCNC(=O)N[C@H](C)c1nccc(N)n1 585134904 OXQLKPPHJFQGQI-MRVPVSSYSA-N 237.307 1.219 0 50 BDAA CCCCc1cc(=NC[C@@H]2CC(C)=NO2)[nH]cn1 585138745 PZMXLSPGRCLFAO-LBPRGKRZSA-N 248.330 1.818 0 50 BDAA CC(C)(C)OC(=O)N1[C@H]2CC[C@H]3N[C@H]2CC[C@H]31 1384882989 WMMZIVMQZMZHIY-CKIJPRSSSA-N 238.331 1.889 0 50 BDAA OC[C@@H]1C[C@@H](O)CN1Cc1ccc2c(c1)CCC2 248569448 CIEBZLFVZWOVTI-LSDHHAIUSA-N 247.338 1.103 0 50 BDAA O=C(C[C@@H]1CCCO1)NCC(F)(F)C(F)F 170611662 BWTUOLSBICOZOH-LURJTMIESA-N 243.200 1.572 0 50 BDAA CC[C@@H]1C(=O)NCCN1C/C=C/c1ccccn1 585117542 KDKVAKYHHCOZSG-VUDGCMKMSA-N 245.326 1.305 0 50 BDAA C[C@@H]1OCCC[C@H]1C(=O)Nc1ccncc1F 191048423 FNGILYMQKHACNN-DTWKUNHWSA-N 238.262 1.974 0 50 BDAA CCN1C[C@H](Nc2ncccn2)C(C)(C)C1 722302649 SWKPTRYLBURLOM-JTQLQIEISA-N 220.320 1.619 0 50 BDAA CC(C)(C)CN1C[C@@H]2C[C@H](CO)[C@H](CO)[C@@H]2C1 1857720587 ALVSFYPJHOEVLW-LOWDOPEQSA-N 241.375 1.201 0 50 BDAA CC(C)(C)OC(=O)N[C@@H]1CCC2(CNC2)C1 306145424 FAWHTXUMVSKNOY-SECBINFHSA-N 226.320 1.653 0 50 BDAA in-vitro O=C(O)c1cccc(Cn2cccn2)c1 4258716 UMYNAPRDOSIHOY-UHFFFAOYSA-N 202.213 1.630 0 50 BDAA in-vitro C=CC(=O)N[C@H](c1ccc(OC)cc1)[C@@H](C)O 1875375228 VWSGMEJYUBGBDO-RNCFNFMXSA-N 235.283 1.419 0 50 BDAA C[C@H]1CN(CC(=O)O)[C@H](c2ccccc2)CO1 253433416 WQJNHAJSBOGWED-JQWIXIFHSA-N 235.283 1.533 0 50 BDAA CCOC(=O)c1c(Cl)ncnc1Cl 21300630 JWBDDMCGDUJSTL-UHFFFAOYSA-N 221.043 1.960 0 50 BDAA in-vitro Cc1nc(C2CC2)nc(C)c1C(=O)N1CCC1 2325771090 MPZDWYMJGOSPMQ-UHFFFAOYSA-N 231.299 1.817 0 50 BDAA C1=CC[C@@H](CNCCN2CCOCC2)CC1 19735336 LTTZZFLHFAMTIU-CYBMUJFWSA-N 224.348 1.265 0 50 BDAA Cc1cccc(OCC(=O)Nc2ncccn2)c1 1006378 AVLPQFROSFVOMD-UHFFFAOYSA-N 243.266 1.803 0 50 BDAA O=C(N[C@@H]1C[C@H](O)c2ccccc21)C(F)(F)F 200937135 KNYCCPSQQQDWMZ-BDAKNGLRSA-N 245.200 1.843 0 50 BDAA O=C(NCCCO)c1ccc(Cl)cc1 2472211 PADHMBUKAYAQIW-UHFFFAOYSA-N 213.664 1.452 0 50 BDAA Nc1cc(Br)c2[nH]ncc2c1 12957300 LSETWFZXDOPPQM-UHFFFAOYSA-N 212.050 1.908 0 50 BDAA in-vitro O=C(O)c1cn2cc(Br)ncc2n1 20357946 KEMAWFHELKESRS-UHFFFAOYSA-N 242.032 1.190 0 50 BDAA in-vitro C=CC(=O)N1CCN(Cc2nc(C)c(C)o2)CC1 848979219 PVNHDAYRWQROKD-UHFFFAOYSA-N 249.314 1.122 0 50 BDAA COc1ccc(CC(=O)NC[C@@H]2CCCO2)cc1 345068 UPXYNEWCOYNATM-ZDUSSCGKSA-N 249.310 1.533 0 50 BDAA OC[C@@H]1CCCC[C@@H]1NCC(F)(F)F 125304126 CZJKBMADPQLTJX-YUMQZZPRSA-N 211.227 1.689 0 50 BDAA CC[C@@H](NC(=O)N1CC[C@@H](O)C1)c1ccccc1 534661737 ICBZOKNXQYZPSQ-CHWSQXEVSA-N 248.326 1.914 0 50 BDAA O=C(NCC1CC(F)(F)C1)N1CCCC1 335878810 QVTVBNFNUPLWIF-UHFFFAOYSA-N 218.247 1.837 0 50 BDAA Nc1nc(-c2cccnc2)nc(N)c1N=O 4100124 VWVTZJZXXAGASA-UHFFFAOYSA-N 216.204 1.101 0 50 BDAA OC[C@H]1CCCN1Cc1cc(F)ccc1F 212174 AMUXNDHKZOOTCQ-LLVKDONJSA-N 227.254 1.922 0 50 BDAA O=C(O)[C@@H]1CC=CC[C@H]1C(=O)Nc1cccnc1 317339 LXJRXEHUFVTCHA-GHMZBOCLSA-N 246.266 1.687 0 50 BDAA OC[C@@H]1CCCN1Cc1ccc(F)c(F)c1 757183 BKEJZQJWZQPDOH-JTQLQIEISA-N 227.254 1.922 0 50 BDAA C[C@@H]1[C@@H](C(=O)O)C[C@@H](C(=O)O)C1(C)C 3681410 VWSICSGXUBUSMN-VQVTYTSYSA-N 200.234 1.454 0 50 BDAA CC(C)NC[C@H](O)[C@H]1COc2ccccc2O1 3683937 OOTZYHQSEVRTER-GXFFZTMASA-N 237.299 1.185 0 50 BDAA CCCCCC1=NN2C(=O)CC(=O)N=C2S1 4031226 ZDXRXNBOUIDUDC-UHFFFAOYSA-N 239.300 1.742 0 50 BDAA O=C(NCc1ccccc1)C(=O)NC1CCCC1 4122387 KBMBWHSHSYXLAG-UHFFFAOYSA-N 246.310 1.362 0 50 BDAA CCOC(=O)Nc1nnc(C2CC2)s1 6690893 VAGSVGSQWLNXAE-UHFFFAOYSA-N 213.262 1.984 0 50 BDAA COc1ccccc1-c1cc(C(=O)O)n[nH]1 6848891 JGDJDKQYABTXBQ-UHFFFAOYSA-N 218.212 1.784 0 50 BDAA COC(=O)c1cnn(CC(F)(F)F)c1C 8699845 AAWMDUPUYVKILO-UHFFFAOYSA-N 222.166 1.540 0 50 BDAA O=C(O)[C@@]12C[C@H]1CN(Cc1ccccc1)C2 100385487 COCNBXQWBCBUHL-WCQYABFASA-N 217.268 1.593 0 50 BDAA C[C@@]1(Cc2ccccc2)OC(=O)N(N)[C@@]1(C)O 4686496 PJKHVHYLFNKSSK-RYUDHWBXSA-N 236.271 1.022 0 50 BDAA CCCc1n[nH]c(=O)n1Cc1ccc(OC)cc1 65375512 AJCKVINJTXPCQH-UHFFFAOYSA-N 247.298 1.581 0 50 BDAA O=C(O)c1ccccc1-c1ncccn1 113892458 BCLGTIBYZQQFJW-UHFFFAOYSA-N 200.197 1.842 0 50 BDAA c1ccc2c(c1)CC[C@H](NN1CCOCC1)C2 19169869 HOJOUYDDNZUIKJ-AWEZNQCLSA-N 232.327 1.381 0 50 BDAA CCOC(=O)C[C@](C)(C(C)=O)C(=O)OCC 34120269 NZAZXQIBIPUKNS-LLVKDONJSA-N 230.260 1.098 0 50 BDAA Cn1cc(C[C@@H](N)C(=O)O)c2ccccc21 39102 ZADWXFSZEAPBJS-SNVBAGLBSA-N 218.256 1.133 0 50 BDAA biogenic,investigational O=C(N[C@@H](CF)C(=O)O)OCc1ccccc1 39285131 FXFJJOJQOPXMPP-VIFPVBQESA-N 241.218 1.336 0 50 BDAA C[C@@](O)(CNCC1(O)CCC1)c1ccccc1 127446908 SUVRRUCPKDBYGF-CYBMUJFWSA-N 235.327 1.399 0 50 BDAA Cc1nnc(NC(=O)[C@@]2(C)C[C@@H]2F)s1 335177031 SHAWLYDYHXHFFS-XNCJUZBTSA-N 215.253 1.533 0 50 BDAA CN1CC[C@@]2(CCN(C(=O)N[C@H]3CC34CC4)C2)C1 335134309 DGXPYSOEJYDSRV-WCQYABFASA-N 249.358 1.276 0 50 BDAA C[C@H]1CSC[C@@H]1NC(=O)CC(C)(F)F 336142282 WLMNPRXFILXEMX-BQBZGAKWSA-N 223.288 1.899 0 50 BDAA COc1ccn2c(C(=O)O)c(C)nc2c1 71255657 GIDOLPFINYLKPM-UHFFFAOYSA-N 206.201 1.350 0 50 BDAA COC(=O)c1ccccc1[C@@H]1CCCN1 44135346 SZYXCHSJJHPQQX-NSHDSACASA-N 205.257 1.898 0 50 BDAA COC(=O)[C@H]1CNCC12CCCCCC2 229208773 UTNFRNDOQUWNJU-SNVBAGLBSA-N 211.305 1.719 0 50 BDAA Cc1nc(CNC(=O)C(C)C)n(C(C)(C)C)n1 96148425 PASZLCXJNINCJF-UHFFFAOYSA-N 238.335 1.614 0 50 BDAA CSCCCNC(=O)c1[nH]nc(C)c1Cl 97634914 IGUMCSCYASGUJC-UHFFFAOYSA-N 247.751 1.854 0 50 BDAA COc1ccc(O[C@H]2C[C@H](N)C2)c(F)c1 242495955 GUTXQXFWPLYBEM-XWEPSHTISA-N 211.236 1.703 0 50 BDAA O=C(O)[C@@H]1[C@H]2C[C@H]2CN1C(=O)c1cccs1 247354823 CVMANSFIKWZMOH-ZKWXMUAHSA-N 237.280 1.293 0 50 BDAA O=C(O)c1cccc(-c2nc3c([nH]2)CCNC3)c1 253495634 LQOLPQBGPIVKSJ-UHFFFAOYSA-N 243.266 1.421 0 50 BDAA C[C@]1(CO)CCC[C@H]1NC(=O)[C@@H]1[C@H]2CCC[C@H]21 358090854 AFDISFIJBRZBOF-GHMOJZLGSA-N 237.343 1.700 0 50 BDAA COc1ccc(C[C@H]2CCOC2=O)cc1 192829 ZMMLBKVAABLMNT-SNVBAGLBSA-N 206.241 1.801 0 50 BDAA CC[C@H]1CCC(=O)C[C@@H]1N1CCOCC1 725363206 ZICJAIVIOZVCNY-JQWIXIFHSA-N 211.305 1.466 0 50 BDAA C=CC(=O)N[C@@H]1CCCc2nc(C)ncc21 952887907 FNFQRJUNSTULGN-LLVKDONJSA-N 217.272 1.465 0 50 BDAA C=CC(=O)NC[C@@H]1CC[C@]2(CO[C@@H](C)C2)O1 952881376 LRPCNGRGUKAYTG-NHCYSSNCSA-N 225.288 1.015 0 50 BDAA C[C@@H]1C[C@@H]1C(=O)NC(C)(C)/C=C/C(=O)O 1775998480 DXEYIPIMKVAVGU-VWFQECGMSA-N 211.261 1.178 0 50 BDAA C[C@H]1Cc2ccc(F)cc2CN1CC(=O)O 169991745 RUZQJBQHWPEUJY-QMMMGPOBSA-N 223.247 1.657 0 50 BDAA O=C(O)c1nc(Cl)cnc1Br 90225761 AFCNZNOFVBISIG-UHFFFAOYSA-N 237.440 1.591 0 50 BDAA in-vitro CNC(=O)c1cc(N)cc(Br)c1 95494766 UTWLHIBXQJXIMG-UHFFFAOYSA-N 229.077 1.391 0 50 BDAA in-vitro CC[C@]1(CO)CCCN(C(=O)c2ccnnc2)C1 408371968 AEVUFFGPZICQCL-ZDUSSCGKSA-N 249.314 1.101 0 50 BDAA Cc1nscc1C(=O)N[C@@H](C(=O)O)C(C)C 190514990 RDPMAFDHOIGKQC-MRVPVSSYSA-N 242.300 1.291 0 50 BDAA COc1cccc(Cn2nc(C)sc2=O)n1 192456853 DQTYEJVKWSFFCZ-UHFFFAOYSA-N 237.284 1.065 0 50 BDAA Cc1nc(C)c(F)c(NCc2ccns2)n1 583651119 HRYGEBXTHSOVNC-UHFFFAOYSA-N 238.291 2.301 0 50 BDAA CCOc1cncc(NCc2cnnn2CC)n1 647645004 QZCLXFZVCNDIJX-UHFFFAOYSA-N 248.290 1.099 0 50 BDAA Cc1cnccc1CCN[C@@H]1CCCNC(=O)C1 585117077 QKKZXAYMKLYGCD-CYBMUJFWSA-N 247.342 1.191 0 50 BDAA CNC(=O)C[C@H]1CCN(c2cc(C)nc(C)c2)C1 1506423463 FLHXQDJRQNZCGP-GFCCVEGCSA-N 247.342 1.661 0 50 BDAA c1ccc(Cn2ccnc2-c2cnc[nH]2)nc1 1875243878 BZUQXEOVZJAICM-UHFFFAOYSA-N 225.255 1.717 0 50 BDAA CNc1nc(N)c(C(=O)c2ccccc2)s1 118865 SQWPGESDJHLLBD-UHFFFAOYSA-N 233.296 1.998 0 50 BDAA in-vitro O=c1sc2sc(=O)sc2s1 1044327 XMQJUIFJLYEFQR-UHFFFAOYSA-N 208.310 1.806 0 50 BDAA in-vitro C[C@@H]1CO[C@H](c2ccc3c(c2)OCO3)O1 1598937 HXNSADTWQWLFCB-HQJQHLMTSA-N 208.213 1.849 0 50 BDAA in-vitro NC[C@H](O)c1ccc(Br)cc1 2554001 RETMUAMXYIIWAQ-QMMMGPOBSA-N 216.078 1.441 0 50 BDAA in-vitro CS(=O)(=O)Cc1ccc(Br)cc1 4290590 CCSFLRBJHQPXFL-UHFFFAOYSA-N 249.129 1.994 0 50 BDAA in-vitro CCNC(=O)c1ccc2cccnc2c1O 238262075 ZNZCOHWCOSHTCT-UHFFFAOYSA-N 216.240 1.690 0 50 BDAA in-vitro Cc1ccnc(NC[C@H](CO)[C@@H]2CCOC2)c1 684601898 JIZYWIPXJSTKCP-VXGBXAGGSA-N 236.315 1.447 0 50 BDAA COC(=O)c1ccc2c(=O)cc[nH]c2c1 32914905 NNSQLGKJRTVBHV-UHFFFAOYSA-N 203.197 1.315 0 50 BDAA in-vitro CC(C)(C)OC(=O)CCSC[C@H](O)CF 1615586441 OAFMWDALWLQERP-MRVPVSSYSA-N 238.324 1.782 0 50 BDAA C[C@H](O)CN(Cc1ccccc1)C[C@H](C)O 12383476 NPMGKAJEKWZCIO-RYUDHWBXSA-N 223.316 1.250 0 50 BDAA Cc1c(C(=O)O)cnc2nc(C(F)(F)F)nn12 13638997 XMZDVMZVCFFJNA-UHFFFAOYSA-N 246.148 1.150 0 50 BDAA OC[C@H](O)COc1cccc(C(F)(F)F)c1 1698889 VLHNLWRHUSZUIU-QMMMGPOBSA-N 236.189 1.437 0 50 BDAA CCC(=O)c1ccc(OCC(=O)O)cc1 3162999 FBTYYZZUMRUNGH-UHFFFAOYSA-N 208.213 1.743 0 50 BDAA in-vitro CN(C)C(=O)N1CC[C@@H](N(C)C)CC12CC2 1875289274 CTLKANPWOFIRKI-SNVBAGLBSA-N 225.336 1.227 0 50 BDAA C[C@@H]1CN(c2ccc(C=O)cn2)C[C@@H](C)O1 20246789 QJKIFMOLBXODKC-NXEZZACHSA-N 220.272 1.508 0 50 BDAA in-vitro CO[C@]1(C)CCCN(Cc2nc(C)no2)C1 407948886 YUVIHIIZVMUINP-LLVKDONJSA-N 225.292 1.379 0 50 BDAA COc1ccc(NC(=O)CCCC(=O)O)cc1 39364 ROTYPWQVVUPAQG-UHFFFAOYSA-N 237.255 1.889 0 50 BDAA COCc1nnc(NC(=O)C=C(C)C)s1 148990 DTTVRFVREBNQFF-UHFFFAOYSA-N 227.289 1.589 0 50 BDAA COC[C@H](C)N[C@@H]1CCCC[C@H]1OC 183529 YATGIAFCGMOEFX-HBNTYKKESA-N 201.310 1.569 0 50 BDAA COC(=O)[C@H]1C(=O)c2c(C)noc2CC1(C)C 287421 WNXLLQUPJSNZMI-SECBINFHSA-N 237.255 1.537 0 50 BDAA COc1cc(-c2ccc(CCN)cc2)[nH]c(=N)n1 2356167455 ZQIPFQUWWFSALH-UHFFFAOYSA-N 244.298 1.066 0 50 BDAA CCCC(=O)NC[C@@H](C)NC(=O)CCC 2086643 KAGAULBNAFMDFT-SECBINFHSA-N 214.309 1.208 0 50 BDAA CC(C)N(CCC(N)=O)C[C@H]1CC=CCC1 65405429 NEAWHWDWIYWHMS-LBPRGKRZSA-N 224.348 1.929 0 50 BDAA CNCCCCCNC(=O)OC(C)(C)C 116600504 BMLZYLJFEUKOOF-UHFFFAOYSA-N 216.325 1.901 0 50 BDAA NC(=O)CCC(=O)Nc1ccc(F)cc1 10372562 KHKOPVMKIHPKAX-UHFFFAOYSA-N 210.208 1.030 0 50 BDAA COc1cccc(CC2(CO)CCNCC2)c1 20444500 AKPIYFKEGHDSFV-UHFFFAOYSA-N 235.327 1.600 0 50 BDAA O=C(NCC1CC(F)(F)C1)[C@@H]1CC12CC2 335048882 RUNIIZOSSDAEOM-QMMMGPOBSA-N 215.243 1.948 0 50 BDAA N=C(O)CN1CCOc2c(F)cccc2C1 335699056 RGUUSOHWQWUBTC-UHFFFAOYSA-N 224.235 1.555 0 50 BDAA COC(=O)CCc1ccc(S(C)(=O)=O)cc1 82722422 MXBCWTZTNGKYLI-UHFFFAOYSA-N 242.296 1.196 0 50 BDAA Cc1cnc(-n2cnnc2)c(-c2cn[nH]c2)c1 426487539 SEHQSQLHVCHKKQ-UHFFFAOYSA-N 226.243 1.361 0 50 BDAA C[C@H]1CN(C(=O)c2n[nH]c3c2CCC3)[C@@H]1C 294373540 XOYFXXLAUYCPCL-JGVFFNPUSA-N 219.288 1.379 0 50 BDAA CNc1cc(-c2nc([C@@H]3CCOC3)no2)ccn1 96180650 JTZZPCPSLPVSMS-SECBINFHSA-N 246.270 1.677 0 50 BDAA Cc1ccc2c(c1)C1(CCOCC1)C(=O)N2 235992084 INDVJGWJYJWBAD-UHFFFAOYSA-N 217.268 1.995 0 50 BDAA C[C@@H](C[S@](C)=O)N(C)C(=O)c1ccco1 184388452 HSNVQLHZMZGCCE-AYVTZFPOSA-N 229.301 1.119 0 50 BDAA O=C(O)[C@H]1[C@H]2CC[C@H]([C@H]1C(=O)O)[C@@H]1CC[C@@H]21 257359405 ZZFBEICUUBPSDB-MHCVYJKHSA-N 224.256 1.454 0 50 BDAA CC[C@H](NC(=O)C1(C)COC1)c1nccs1 534593315 OKISHPDRINEAJG-QMMMGPOBSA-N 240.328 1.747 0 50 BDAA C[C@@H](CN(C)CCO)NC1(C2CCCC2)CC1 828757292 ISESPUJIYIAWOI-LBPRGKRZSA-N 240.391 1.611 0 50 BDAA Cc1ccc2n[nH]cc2c1[C@@H]1C[C@H](CN)CCN1 757215152 VAYZECGCXGPINQ-MFKMUULPSA-N 244.342 1.871 0 50 BDAA Cc1cc(F)sc1C(=O)N(C)CCC(=O)O 1875291975 RYGNADRDRPCJFD-UHFFFAOYSA-N 245.275 1.742 0 50 BDAA C=CC(=O)NCC(=O)Nc1ccc(F)cc1 1875368383 NEBTUJOCHZSWHL-UHFFFAOYSA-N 222.219 1.066 0 50 BDAA CC(C)(C)OC(=O)N1CCCC12COC2 72194281 SDLALJACTHVVOO-UHFFFAOYSA-N 213.277 1.786 0 50 BDAA in-vitro O[C@@H]1C=CO[C@@H]2CO[C@@H](c3ccccc3)O[C@H]12 43763359 XMDUTBYCCVWPLD-FDYHWXHSSA-N 234.251 1.374 0 50 BDAA in-vitro C=CC(=O)NCc1noc2c1CC(C)(C)CC2 1335323669 ILLBUNBIVQKCCF-UHFFFAOYSA-N 234.299 1.992 0 50 BDAA Cc1c(Br)ccc2nc(N)nn12 59111198 ZNPGWTXQRAGCLF-UHFFFAOYSA-N 227.065 1.382 0 50 BDAA in-vitro CC(C)(CCN)NC(=O)OC(C)(C)C 39952154 HQZCKDWAFDGVHG-UHFFFAOYSA-N 202.298 1.639 0 50 BDAA in-vitro COc1nccnc1-c1ccc(C(=O)O)s1 167540886 GSVCMKYXQKHWDS-UHFFFAOYSA-N 236.252 1.912 0 50 BDAA CC[C@H]1Cc2ccccc2CN1C(=O)CO 274438516 RSERQTLOUCWZHH-LBPRGKRZSA-N 219.284 1.342 0 50 BDAA Cc1nscc1C(=O)N1CCCCO1 170603941 XEFBQLZIKPVBHW-UHFFFAOYSA-N 212.274 1.619 0 50 BDAA COC[C@H](O)CCN[C@@H]1CC(C)(C)C[C@@H]1C 225502068 IRKIKPJXMCVJPI-QJPTWQEYSA-N 229.364 1.798 0 50 BDAA CC(C)N(C)C(=O)C12CC(C(=O)O)(C1)C2 908693478 NSZVBHPGJKXLRK-UHFFFAOYSA-N 211.261 1.108 0 50 BDAA C=CC(=O)N[C@H](C)[C@H](O)Cc1ccccc1 1875374812 FXRBXQVNLLZOFD-ZYHUDNBSSA-N 219.284 1.281 0 50 BDAA Cc1nn(C)c2c1c(=O)c1ccccc1n2C 404912 YJBVVCLUMVLLFU-UHFFFAOYSA-N 227.267 1.734 0 50 BDAA CCOC(=O)[C@H](O)c1ccc2c(c1)OCO2 5575334 JAEFJAMYIRDNLT-SNVBAGLBSA-N 224.212 1.012 0 50 BDAA COc1ccc(OCCCC(N)=O)cc1 14398714 QHBHKGWQIPVPCE-UHFFFAOYSA-N 209.245 1.340 0 50 BDAA COc1cc([C@@H](C)O)c(Br)cn1 216652877 ODSIIKZMHFFCMI-RXMQYKEDSA-N 232.077 1.906 0 50 BDAA COc1ccc(-c2cc(CN)on2)cc1 169748 PUSNHMVHJYSGME-UHFFFAOYSA-N 204.229 1.809 0 50 BDAA in-vitro C[C@@H]1C[C@@H]1NC(=O)N1C[C@@H]2[C@H]3CC[C@@H](O3)[C@H]2C1 239352631 ACVLWFYTEXCDMU-AYAQEJOPSA-N 236.315 1.214 0 50 BDAA CCOc1ncc(Br)cc1C(=O)O 20357519 WWLDXHCDXKRRTC-UHFFFAOYSA-N 246.060 1.941 0 50 BDAA in-vitro CC[C@H]1C[C@@](C(=O)O)(n2ccnc2)CCO1 1875271545 WKKMQCOOOFCSCM-ONGXEEELSA-N 224.260 1.252 0 50 BDAA CC1CCN(C(=O)C2(C(C)C)COC2)CC1 929211101 FZCKBAJHYXGFSM-UHFFFAOYSA-N 225.332 1.918 0 50 BDAA C[C@H]1CCC[C@@H](C(=O)N(CC(=O)O)C2CC2)C1 237510893 ASEOQNVPPKXIDV-VHSXEESVSA-N 239.315 1.888 0 50 BDAA OC1CCN(C[C@@H]2CCC(F)(F)C2)CC1 300817514 FYVHQKYYAMHYED-SECBINFHSA-N 219.275 1.879 0 50 BDAA Cc1ccnc(N[C@@H]2Cc3ccccc3[C@H]2N)n1 900021200 TYGNYWYTVLZWMW-CHWSQXEVSA-N 240.310 1.822 0 50 BDAA NC(=O)[C@@H]1CCCN(CCCc2ccccc2)C1 217833 UFXUHZGVNYRFQP-CQSZACIVSA-N 246.354 1.817 0 50 BDAA Cc1nn(C(=O)N2CCOCC2)c(C)c1C 614499 SDHVTFRPUAQRPW-UHFFFAOYSA-N 223.276 1.109 0 50 BDAA O=C1C=C[C@@H]([C@@H]2CO[C@@H](c3ccccc3)O2)O1 4775928 MLNVRDTUWCSKHP-GMXVVIOVSA-N 232.235 1.582 0 50 BDAA Cc1ccc2[nH]c(C)c(CO)c(=O)c2c1 8700882 UMSONXVFFBXYDJ-UHFFFAOYSA-N 203.241 1.637 0 50 BDAA C[C@@H](Nc1cnccn1)C(=O)N1CCCC[C@H]1C 114709325 CXPXCJPWUNZFEY-GHMZBOCLSA-N 248.330 1.678 0 50 BDAA Cc1cc(N2CCOCC2)[nH]c(=S)n1 9028117 WQWRJHNAHFRXJM-UHFFFAOYSA-N 211.290 1.284 0 50 BDAA O=c1cccc(-c2nc(C3CC3)no2)[nH]1 67172539 OASYHJIMPRNUBG-UHFFFAOYSA-N 203.201 1.302 0 50 BDAA O=C1N[C@H](Cc2ccc(Cl)cc2)CO1 117070958 WJLCPTLSRQBDJZ-SECBINFHSA-N 211.648 1.991 0 50 BDAA Cc1noc(C)c1-n1c(-c2ccco2)n[nH]c1=O 65507673 RXBMUIUXSMTLAV-UHFFFAOYSA-N 246.226 1.425 0 50 BDAA Cn1ccnc1-c1noc([C@@H]2CCCOCC2)n1 350067516 PKCKAHHQJSTOSL-SECBINFHSA-N 248.286 1.754 0 50 BDAA CN(C)C(=O)c1ccc(OC[C@@H]2CCCO2)cc1 20117265 UBLZDMMUPBJLFE-ZDUSSCGKSA-N 249.310 1.946 0 50 BDAA O=C(O)c1ccccc1-c1n[nH]c(Cl)n1 61715007 QBDVXAISXBSKGK-UHFFFAOYSA-N 223.619 1.823 0 50 BDAA CC[C@@H](c1ccccc1)n1c(CCN)n[nH]c1=O 65407098 HACCUAIJHAUQDU-NSHDSACASA-N 246.314 1.072 0 50 BDAA Cc1cc(C)n(C[C@H](C)NCc2cc[nH]n2)n1 66990362 AEQXPIOIWPOOIQ-JTQLQIEISA-N 233.319 1.401 0 50 BDAA N[C@H](C(=O)NC1CCCC1)c1ccccc1 34717537 ZTNLBTDECKYBAZ-LBPRGKRZSA-N 218.300 1.745 0 50 BDAA CCOc1ccccc1C(=O)NC[C@H]1CCCO1 437956 MQVPEHIKCWSWAG-LLVKDONJSA-N 249.310 1.994 0 50 BDAA OC[C@@H]1C[C@H](F)CN1Cc1cscn1 334301321 XGJKYJFIUYCJKR-CBAPKCEASA-N 216.281 1.048 0 50 BDAA C[C@@H]1[C@H](O)CC[C@@]1(C(=O)O)c1ccccc1 2090393 METRELNUPXWZHY-XWIASGKRSA-N 220.268 1.800 0 50 BDAA biogenic CCNc1ncc(Br)cn1 38537681 ZTUFIYOWZJZHCU-UHFFFAOYSA-N 202.055 1.671 0 50 BDAA in-vitro CN(Cc1ccc(Cl)o1)C[C@H]1COCCO1 216454023 GFBVEUJKRJTTSF-JTQLQIEISA-N 245.706 1.780 0 50 BDAA Cc1ccccc1/C=C/C(=O)NCCC(=O)O 32919854 OUXZKNXMMCWREE-VOTSOKGWSA-N 233.267 1.599 0 50 BDAA CCC[C@@H]1C[C@H]1C(=O)N1CC(OC(F)F)C1 360579409 GOIABVPIVJHPSQ-VXNVDRBHSA-N 233.258 1.873 0 50 BDAA O=C(NC[C@H]1CC12CC2)c1cc(F)c[nH]1 334910858 PSWZOWFXSZGEPD-SSDOTTSWSA-N 208.236 1.684 0 50 BDAA C[C@H]1C[C@H](NC(=O)c2cc(F)c[nH]2)CS1 335502545 LGQGJPRHTQRGCL-XPUUQOCRSA-N 228.292 1.778 0 50 BDAA Oc1cccc(CN2CC(O)(C(F)F)C2)c1 335509984 BBUZDMYKEJNIIE-UHFFFAOYSA-N 229.226 1.204 0 50 BDAA N=C(N)Nc1ccc(N2CCCC2)cc1 34936096 UJPBFJLWUHYVOH-UHFFFAOYSA-N 204.277 1.592 0 50 BDAA Cc1cc(Cn2ccnc2-c2[nH]cnc2C)on1 71403974 FXSXJUZUMRWYNA-UHFFFAOYSA-N 243.270 1.926 0 50 BDAA Cn1cnc(-c2ccccc2)c1C(=O)O 84259597 RPJKZONANHLFTE-UHFFFAOYSA-N 202.213 1.785 0 50 BDAA OCCN1CCC[C@@H]1c1cccc(F)c1 177689313 GLGDGDYXBDYEGA-GFCCVEGCSA-N 209.264 1.955 0 50 BDAA C=CC(=O)Nc1cccc([C@@H]2CCC(=O)N2)c1 863971076 DJAKNHKCSJDJFB-NSHDSACASA-N 230.267 1.762 0 50 BDAA Cn1ncc2c(Br)cncc21 82046503 JKJHQTNGESACSE-UHFFFAOYSA-N 212.050 1.731 0 50 BDAA CCc1nc(SCC(=O)NCC(C)C)n[nH]1 141149459 ZKNMYIYOAGDVQB-UHFFFAOYSA-N 242.348 1.231 0 50 BDAA COc1cnc(C(F)(F)F)cc1C(=O)O 238392364 KIQJUPGCYCBMJI-UHFFFAOYSA-N 221.134 1.807 0 50 BDAA C[C@]1(O)[C@@H]2COC[C@H]2CC[C@@H]1N1CCCCC1 239310238 IGEZJEREOXOJJR-MQYQWHSLSA-N 239.359 1.648 0 50 BDAA O=C(O)c1ccnc(OCC2CCC2)n1 255187151 BNRIPCXHJFTJGM-UHFFFAOYSA-N 208.217 1.354 0 50 BDAA CC[C@@H](NS(C)(=O)=O)c1nc(C)c(C)s1 822668912 WDXQYNBGGPOYHJ-MRVPVSSYSA-N 248.373 1.760 0 50 BDAA CNC(=O)[C@]1(Cc2ccc(F)cc2)CCCO1 1875280177 YNFRUOYXKSWHIB-CYBMUJFWSA-N 237.274 1.663 0 50 BDAA O=C(CN1CCCCC1)N1Cc2cccnc2C1 1875321545 MMTQHFUZJZJOGO-UHFFFAOYSA-N 245.326 1.410 0 50 BDAA Cc1nc(CN(Cc2nccn2C)C2CC2)no1 243919568 BOYPNJXXRGNLAS-UHFFFAOYSA-N 247.302 1.276 0 50 BDAA CCN(CC)CCC[C@H](C)NC(C)=O 44124640 ZOJVTDHSAWHVEC-JTQLQIEISA-N 200.326 1.633 0 50 BDAA CC(C)CCC(=O)N1CC[C@@](C)(CO)C1 170081227 YUZLROQEBJQSRP-GFCCVEGCSA-N 213.321 1.654 0 50 BDAA Cn1c(-c2nccnc2N)nc2cccnc21 111348407 SNLDICYOWCMUTC-UHFFFAOYSA-N 226.243 1.008 0 50 BDAA O=C(O)c1coc(N2CCC(CF)CC2)n1 567975768 BMSFFDJGRUJPMK-UHFFFAOYSA-N 228.223 1.559 0 50 BDAA Cc1nc[nH]c1-c1nccn1[C@@H]1CCOC1 1857718031 KOHVSNPZTFZAMD-SECBINFHSA-N 218.260 1.543 0 50 BDAA COC(=O)c1cc(O)c(OC)c(OC)c1 2566749 LCIFXEQPXQVBGL-UHFFFAOYSA-N 212.201 1.196 0 50 BDAA biogenic,in-vitro c1cncc([C@@H]2NCCc3nc[nH]c32)c1 8733267 GBMWJSLSINTZJI-JTQLQIEISA-N 200.245 1.040 0 50 BDAA biogenic,in-vitro Cc1cnn(CC(=O)N2CCC(F)(F)C2)c1 335669457 NGBCPWAULKHEII-UHFFFAOYSA-N 229.230 1.059 0 50 BDAA CCC[C@H](NC(=O)OC(C)(C)C)C(=O)OC 148566825 LOBMIUJJHTZBOT-QMMMGPOBSA-N 231.292 1.853 0 50 BDAA in-vitro CCc1ccc(CNC[C@@]2(O)CCO[C@H]2C)cc1 227974017 QPUQCUQIHNCCLS-WFASDCNBSA-N 249.354 1.879 0 50 BDAA CC[C@]1(O)C[C@H](C)S(=O)(=O)[C@H]2CCCC[C@@H]21 4011928 PCUSBDCRNFYRCJ-BJDJZHNGSA-N 246.372 1.893 0 50 BDAA CCOc1ccccc1CN[C@H](CC)CO 5908197 TXDJRXNQTPYPKG-GFCCVEGCSA-N 223.316 1.946 0 50 BDAA CC(C)(C)N[C@H]1CC(=O)N(c2ccccc2)C1=O 12381482 RBSFXHPVVMLFJI-NSHDSACASA-N 246.310 1.707 0 50 BDAA COc1ccccc1N1CCNCC1(C)C 19089431 WTYVHNJQCFTTES-UHFFFAOYSA-N 220.316 1.883 0 50 BDAA O=c1cc(O)[nH]c2ccc(Br)cc12 4293877 DQFPMEMMMGZBKU-UHFFFAOYSA-N 240.056 1.996 0 50 BDAA biogenic O=C1COCc2cc(Br)ccc2N1 208329560 WSNHVMZMIOFLKS-UHFFFAOYSA-N 242.072 1.918 0 50 BDAA O=C(NCCCCCCO)C(F)(F)F 2565737 BGCYSPBEPMOQII-UHFFFAOYSA-N 213.199 1.218 0 50 BDAA in-vitro CN1C(=O)c2ccc(Br)cc2C1=O 290298 BEIQHTQYTDPHLX-UHFFFAOYSA-N 240.056 1.675 0 50 BDAA in-vitro CCO[C@H](C)C(=O)N[C@@H]1c2ccccc2C[C@H]1O 267070611 HFOIJUDPWCNMHC-OASPWFOLSA-N 249.310 1.186 0 50 BDAA COC(=O)C[C@@H](N)c1ccnc(Cl)c1 238333651 JAASWIUTZAQQKG-SSDOTTSWSA-N 214.652 1.298 0 50 BDAA CC1(C)C[C@@H]1CN[C@@H]1CCCS(=O)(=O)C1 223812691 FJHMEZCFJVAXAZ-NXEZZACHSA-N 231.361 1.199 0 50 BDAA COc1cc(-c2ccc(CO)cc2)ncn1 32500655 VQEIMCXALIHEHG-UHFFFAOYSA-N 216.240 1.645 0 50 BDAA CNC[C@@H]1CCCN(C(=O)c2ccc(N)cc2)C1 158929337 YJAOMGOZMXQCJK-NSHDSACASA-N 247.342 1.340 0 50 BDAA Cc1nsc(NCc2cn(C(C)C)nn2)n1 309568690 NAHNFSJRVOMHEN-UHFFFAOYSA-N 238.320 1.631 0 50 BDAA Cc1n(Cc2ccccc2F)cc[n+]1C 281340 SWAKLBBMBWNHOM-UHFFFAOYSA-N 205.256 1.808 0 50 BDAA CC(C)Oc1ccc([C@H]2CC(=O)N(C)C2=O)cc1 288944 YYIJJCJEHWLTFN-GFCCVEGCSA-N 247.294 1.946 0 50 BDAA CCC(=O)N(C)[C@H](C)[C@H](O)c1ccccc1 404013 NOUIRZGGWSLLAJ-MFKMUULPSA-N 221.300 1.977 0 50 BDAA O=C1CCC(=O)N1CNc1cccc(F)c1 406203 CCJMSMLMBZUMPM-UHFFFAOYSA-N 222.219 1.344 0 50 BDAA O=C(Nc1ccc(F)cc1)N1CCC[C@@H](O)C1 1367463 HEIMGFLYJPAELR-LLVKDONJSA-N 238.262 1.814 0 50 BDAA CN1C(=O)C(=O)c2cc(Br)ccc21 1793641 GEEDYJPPYNIZLX-UHFFFAOYSA-N 240.056 1.608 0 50 BDAA CN1CCCCc2c1nc1c(c2N)CCC1 4314968 PWCTVGFXLKUXLJ-UHFFFAOYSA-N 217.316 1.925 0 50 BDAA CN(C)[C@H]1CCN(Cc2ccncc2F)C1 114880622 OLSDEWLMSKXOFJ-NSHDSACASA-N 223.295 1.357 0 50 BDAA O=C(NCCO)C12CC3C[C@H](CC[C@@H](C3)C1)C2 100492914 KSAKGTQVACDSDR-PZFKGIAWSA-N 237.343 1.701 0 50 BDAA CC[C@H]1C=CCN1C(=O)c1c(C)cc(C)[nH]c1=O 65370709 TWRLPOOHJKGUCZ-NSHDSACASA-N 246.310 1.782 0 50 BDAA O=C(O)COc1ccc(Br)cc1 142076 SZEBGAQWWSUOHT-UHFFFAOYSA-N 231.045 1.913 0 50 BDAA biogenic COCC(C)(C)N(C)C(=O)CCn1ccnc1 253419904 DVJYXQBZRRCQFY-UHFFFAOYSA-N 239.319 1.157 0 50 BDAA CN(C(=O)/C=C/c1ccccc1F)[C@@H]1CCNC1 328596125 TXFZIKDKRUVREH-NNNHXZLVSA-N 248.301 1.659 0 50 BDAA Cc1nn2c(O)ncnc2c1-c1ccccc1 38642122 ZBDXPAJIGXYTJJ-UHFFFAOYSA-N 226.239 1.805 0 50 BDAA COC(=O)c1ncc(C(F)(F)F)cc1O 238355986 AVOYQSPPVYFPNL-UHFFFAOYSA-N 221.134 1.593 0 50 BDAA COc1cc(C(=O)O)ccc1CCNC(C)=O 148833145 RJQVRIDYZIXUPY-UHFFFAOYSA-N 237.255 1.072 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1CO 72208835 ROEMZCLHRRRKGF-SFYZADRCSA-N 219.256 1.326 0 50 BDAA in-vitro O=C(c1cn[nH]c1)N1CCO[C@@H](C2CCC2)C1 334126040 PKCAJDSMMVIVBW-LLVKDONJSA-N 235.287 1.051 0 50 BDAA Cn1cccc(C(=O)N2CCC23CCC3)c1=O 336067912 ZQMHCDKOQYWEAC-UHFFFAOYSA-N 232.283 1.154 0 50 BDAA CO[C@H]1CCC[C@H](OC(=O)c2cncn2C)C1 241132834 JMAYWURPANEJCS-UWVGGRQHSA-N 238.287 1.535 0 50 BDAA O=C(C[C@H]1CCCOC1)NCC1(CO)CCC1 193805576 KRIXMAQUIVLQNQ-LLVKDONJSA-N 241.331 1.082 0 50 BDAA CC(C)C[C@@H](C(=O)O)n1cccc1C=O 40488293 IFNRDWSKKNGFGN-JTQLQIEISA-N 209.245 1.972 0 50 BDAA N[C@H](CO)Cc1ccc2ccccc2n1 44464165 BRYUBCDFOCHSBZ-JTQLQIEISA-N 202.257 1.097 0 50 BDAA CCOC(=O)Cn1ccc(=O)c2ccccc21 40174693 DSABGSQGKIMULQ-UHFFFAOYSA-N 231.251 1.565 0 50 BDAA C[C@H](CN)N(C)C(=O)c1cc(Cl)cn1C 179203155 XTZCLEIDRVMGOI-SSDOTTSWSA-N 229.711 1.098 0 50 BDAA CNC[C@@H]1CCCN1C(=O)/C=C/c1ccc(C)o1 237117379 USFWSXOAXGYDDQ-GUOLPTJISA-N 248.326 1.812 0 50 BDAA CNC(=O)C[C@@H]1CCN(c2nc(C)cc(C)n2)C1 670449819 IGSDGRMEMRKHAD-NSHDSACASA-N 248.330 1.056 0 50 BDAA CN(C[C@@H]1CCCCN1C)C(=O)Cn1cccc1 584887382 ZBOAFKQMVVDOGU-ZDUSSCGKSA-N 249.358 1.431 0 50 BDAA CC(=O)N1CCC[C@@]12CCC[S@@](=N)(=O)C2 1875288886 IPUAWQTUPYFOPQ-ZUZCIYMTSA-N 230.333 1.208 0 50 BDAA C=CC(=O)NC[C@@H]1Cc2ccccc2N(C)C1 888098420 FBVULCKCSZFLBJ-NSHDSACASA-N 230.311 1.597 0 50 BDAA O=C1CCC[C@H]2C1=NN[C@H]2C(F)(F)F 1772715625 YRTCZUVWEJGVME-MHTLYPKNSA-N 206.167 1.246 0 50 BDAA Nc1ccc2cc(Br)cnc2n1 37593679 PEDHUXRIIJIMDP-UHFFFAOYSA-N 224.061 1.975 0 50 BDAA in-vitro CC(=O)N(C1CC1)[C@@H](C(=O)O)c1ccc(O)cc1 111061131 NLNJUNURWQEFAQ-GFCCVEGCSA-N 249.266 1.529 0 50 BDAA COC1(c2noc(C3CCOCC3)n2)CCC1 225600851 LBNLVIFVHBKGMS-UHFFFAOYSA-N 238.287 1.989 0 50 BDAA Cc1ccccc1NC(=O)[C@H]1C[C@H](F)CN1 188189239 PDHQYVGGERNFJV-GXSJLCMTSA-N 222.263 1.634 0 50 BDAA CCSCCN1CCC[C@]12CCNC2=O 583329938 HCXAZUUNVUKNBH-LLVKDONJSA-N 228.361 1.094 0 50 BDAA C[C@@H](O)C1CN(C(=O)C[C@H]2C[C@H]3CC[C@H]2C3)C1 585127558 DECLTOBOGQFHMM-NOOOWODRSA-N 237.343 1.652 0 50 BDAA Cn1cccc1C(=O)N1CCC=C(Cl)C1 585130043 GBAPPEAPWYHIHL-UHFFFAOYSA-N 224.691 1.994 0 50 BDAA CC(C)c1ccc(NCCc2ncnn2C)nn1 1506395897 COFPSOXJVFGPSM-UHFFFAOYSA-N 246.318 1.383 0 50 BDAA O=CN1CC/C(=C\c2ccc3c(c2)OCO3)C1=O 7508 LZGGUFLRKIMBDQ-BJMVGYQFSA-N 245.234 1.187 0 50 BDAA in-vitro C=CC(=O)NCc1cccc2c1OC(F)(F)O2 1120460492 RFUQURCJXUMFFD-UHFFFAOYSA-N 241.193 1.810 0 50 BDAA OCCN1C[C@@H](O)C[C@H]1c1ccc(F)c(F)c1 253395450 TWYPRYRUPUGXBR-CABZTGNLSA-N 243.253 1.065 0 50 BDAA CC(C)(C)OC(=O)N1CCC[C@@H](O)[C@@H](F)C1 110915910 MDMNNQSCESTAJX-DTWKUNHWSA-N 233.283 1.716 0 50 BDAA in-vitro O=C(c1ccccc1O)n1nnc2ccccc21 5771119 MYHCFYDWOKNXIO-UHFFFAOYSA-N 239.234 1.825 0 50 BDAA CN[C@@H](C)C(=O)c1ccc2c(c1)OCO2 16697007 VKEQBMCRQDSRET-ZETCQYMHSA-N 207.229 1.206 0 50 BDAA in-vitro COc1cccc(-c2cc(CN)no2)c1 20270370 KLGTYFNPHMEIJY-UHFFFAOYSA-N 204.229 1.809 0 50 BDAA in-vitro COC(=O)c1c(C)[nH]c(Cl)c1C=O 1857779689 YXCDIQVDXOCAPS-UHFFFAOYSA-N 201.609 1.576 0 50 BDAA CC(=O)N1CCC(N[C@@H](C)C(F)F)CC1 228503001 XXUIOCMDCDRJGZ-ZETCQYMHSA-N 220.263 1.241 0 50 BDAA CCCCCS(=O)(=O)c1ncc[nH]1 148450177 SWGFQYNIRMMURJ-UHFFFAOYSA-N 202.279 1.374 0 50 BDAA O=C1CC[C@@H]2CN(CC3CC(F)(F)C3)CCN12 336197508 QTGCDTLCPBFSRX-SNVBAGLBSA-N 244.285 1.338 0 50 BDAA O=C(N=c1nc(C2CC2)[nH]s1)c1ccoc1 2325757802 NTPKKJHKWBXBGH-UHFFFAOYSA-N 235.268 1.683 0 50 BDAA O=C1Nc2ccccc2[C@@]1(O)Cc1ccccn1 81505 NGKGBFMNFGPGGV-AWEZNQCLSA-N 240.262 1.464 0 50 BDAA in-vitro COC(=O)c1cc(-n2cnnn2)ccc1Cl 99915 OXBZNEZECIIASU-UHFFFAOYSA-N 238.634 1.102 0 50 BDAA O[C@@]1(C(F)(F)F)ON=C2CCCC[C@H]21 4290207 JQNKEFXTOKUFER-IYSWYEEDSA-N 209.167 1.814 0 50 BDAA Cc1ccc(N2CC(=O)N(C)C2=S)cc1 467291 ALNPEDPKRNFCTG-UHFFFAOYSA-N 220.297 1.558 0 50 BDAA CCCN1CCC(NCCOC)CC1 2494615 GYSWSUSFBVSQBT-UHFFFAOYSA-N 200.326 1.097 0 50 BDAA COc1ccccc1C[C@H](CC(=O)O)C(=O)O 4023342 FNFQVGGMLXFROD-SECBINFHSA-N 238.239 1.413 0 50 BDAA biogenic C[C@H](C(=O)Nc1nccs1)N1CCCC1 10495428 JMNVLRKNMIMETM-MRVPVSSYSA-N 225.317 1.566 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@H]2CC[C@@H](N)[C@H]2C1 101346056 VMUXGMBHACBHJJ-LPEHRKFASA-N 226.320 1.591 0 50 BDAA COCCC1(CNC(=O)c2ccc(N)cc2)CC1 227717017 UEEFMKUWQFWCPE-UHFFFAOYSA-N 248.326 1.815 0 50 BDAA OC[C@@]1(CCOc2ccccc2)CCCNC1 67641148 FLUPXEMPPGYFTB-CQSZACIVSA-N 235.327 1.818 0 50 BDAA CS(=O)(=O)NCc1ccc(Cl)cc1 93426 CRYRIYLKDDYXOB-UHFFFAOYSA-N 219.693 1.389 0 50 BDAA Cc1ccc(C(=O)N2CCCc3n[nH]cc32)nn1 333417741 IKAQRQQHMGEZQC-UHFFFAOYSA-N 243.270 1.101 0 50 BDAA COc1ccc([C@@H]2CCCN2CC(=O)O)cc1 237227540 QQXMNNDGRWTNNK-LBPRGKRZSA-N 235.283 1.917 0 50 BDAA O=C(O)c1nnc2c(Br)cccn12 212608465 RQUMCSIWBFPTRR-UHFFFAOYSA-N 242.032 1.190 0 50 BDAA CCOC(=O)C[C@H]1Nc2ccccc2NC1=O 39409956 OKGZZFZBNJHEJD-SNVBAGLBSA-N 234.255 1.372 0 50 BDAA O=C(O)[C@H]1CCC(=O)[C@H]1c1ccccc1 71773808 XMXFTFOHICRWNP-ONGXEEELSA-N 204.225 1.834 0 50 BDAA C=CC(=O)NC[C@@H]1COc2ccccc21 863970440 KCLDJPNITLSDSY-SECBINFHSA-N 203.241 1.465 0 50 BDAA CC(C)C(=O)Nc1nnc2c(C(=O)O)cccn12 40449916 SKTTZDUGDUAANC-UHFFFAOYSA-N 248.242 1.022 0 50 BDAA CCC[C@H](NC)C(=O)c1cccc2c1OCO2 95215390 VLOXGPWMPMAHSR-JTQLQIEISA-N 235.283 1.986 0 50 BDAA in-vitro Oc1nncc(N2CCCC2)c1-c1ccncc1 426398065 OSXSOKFWOFITQL-UHFFFAOYSA-N 242.282 1.844 0 50 BDAA COCCc1ncnn1C1Cc2ccccc2C1 92081091 XFFKHDSONVFCGX-UHFFFAOYSA-N 243.310 1.807 0 50 BDAA CC[C@@H](NC(=O)C(C)(C)OC)[C@H]1C[C@H](O)C1 244778711 PVDKATWIVMJONF-OPRDCNLKSA-N 229.320 1.077 0 50 BDAA C[C@H](CC(=O)N1CCC[C@@H]1CN)c1ccncc1 299738683 FFQIDPSXCZDTTK-DGCLKSJQSA-N 247.342 1.525 0 50 BDAA C[C@H](CN(C)c1cc(N)ncn1)c1nccs1 952964690 WADDJKREEQMOAT-MRVPVSSYSA-N 249.343 1.755 0 50 BDAA CC(C)(C)OC(=O)N1CCC[C@@](F)(CN)C1 72267032 QLSJCALZHFNFAL-LLVKDONJSA-N 232.299 1.684 0 50 BDAA in-vitro C=CC(=O)Nc1ccc(OC)nc1OC 1120554696 UYBGQHATPSDNSI-UHFFFAOYSA-N 208.217 1.223 0 50 BDAA Nc1cc(OCc2ccccc2)cnn1 953081488 IIPMVVNCWKPILW-UHFFFAOYSA-N 201.229 1.638 0 50 BDAA Cc1cnn(CCNc2ncc(C)c(C)n2)c1 133634186 WMWJALPFSQAORZ-UHFFFAOYSA-N 231.303 1.710 0 50 BDAA CC(C)(C)NC(=N)NCc1cccnc1 52041469 YLABTXOIIGWDOW-UHFFFAOYSA-N 206.293 1.494 0 50 BDAA O=c1c2cccc(O)c2cnn1C1CC1 899353758 YNPVOMNAJNLKNJ-UHFFFAOYSA-N 202.213 1.437 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@H](CO)C[C@@H](F)C1 79036433 ADBCBWSBSVSRHK-DTWKUNHWSA-N 233.283 1.574 0 50 BDAA in-vitro NC(=O)C1(NCCC2CC2)CCCCC1 170030122 BGGNGFDDWBWBRG-UHFFFAOYSA-N 210.321 1.564 0 50 BDAA COCCCCC(=O)N1CCCCO1 170603971 TVEUIODRLNQQJG-UHFFFAOYSA-N 201.266 1.357 0 50 BDAA CNCc1nnc(N[C@H]2CCc3ccccc32)o1 687252054 NTXUCUWBNHKUKS-NSHDSACASA-N 244.298 1.888 0 50 BDAA CCN(CC(N)=O)C(=O)[C@H]1C[C@H]1c1ccccc1 225604612 DWAHGDPKOBGYMX-RYUDHWBXSA-N 246.310 1.124 0 50 BDAA COCC(=O)N1CC[C@@H]1c1cccc(OC)c1 1857683607 KFAYPUHONZSWEH-GFCCVEGCSA-N 235.283 1.615 0 50 BDAA COc1ccnc(C(=O)NC[C@H]2CC2(F)F)c1 1857689033 CBXCWBAWMZLMAK-SSDOTTSWSA-N 242.225 1.475 0 50 BDAA O=C(O)[C@@H]1CS[C@@H](c2ccsc2)N1 205064 HFXYHJCOHIVMIH-BQBZGAKWSA-N 215.299 1.536 0 50 BDAA in-vitro O=C(/C=C/c1ccc(F)cc1)N1CCOCC1 512639 DLDOPPUZJCILPO-ZZXKWVIFSA-N 235.258 1.698 0 50 BDAA NC(=O)C1CCN(Cc2cccc(F)c2)CC1 4988952 OKUSHWPPJJOZGQ-UHFFFAOYSA-N 236.290 1.523 0 50 BDAA CC(C)(C)c1cc(C(=O)O)nc2ncnn12 4975446 PRAOSNPWIAYNEB-UHFFFAOYSA-N 220.232 1.120 0 50 BDAA in-vitro Cc1ocnc1CNC(=O)[C@@H]1CC1(C)C 134465409 SOISWQDOYDPLCM-QMMMGPOBSA-N 208.261 1.645 0 50 BDAA C[C@@H]1Cc2ccccc2N1C(=O)C(=O)O 19093104 JGESGOYJOOYVIT-SSDOTTSWSA-N 205.213 1.049 0 50 BDAA in-vitro Cc1nc(CN2C[C@@H](F)C[C@H]2CO)oc1C 336543200 LJENMXVQOOLPNQ-UWVGGRQHSA-N 228.267 1.196 0 50 BDAA C[C@@H]1CCCN(C(=O)c2ccncc2)C1 474809 WNTMLRIDVBCRJT-SNVBAGLBSA-N 204.273 1.954 0 50 BDAA Cc1cc(C)nc(NCc2cc(O)nc(C)n2)n1 1704305333 PIIIQPJLFDSKJR-UHFFFAOYSA-N 245.286 1.510 0 50 BDAA C[C@H](C=C1CCCCC1)N[C@@H]1COC[C@H]1O 1615055397 AOVGPQZKROSGQB-RAIGVLPGSA-N 225.332 1.615 0 50 BDAA Clc1ccc2nnc([C@@H]3CCCO3)n2n1 34962805 HURZYRQDOKOZMA-LURJTMIESA-N 224.651 1.629 0 50 BDAA in-vitro CC(C)CNc1nc(N(C)C)nc(=S)[nH]1 5817307 YLZRNRWGAGTTPU-UHFFFAOYSA-N 227.337 1.668 0 50 BDAA COC(=O)C[C@H]1Oc2ccc(C)cc2NC1=O 5019332 GSPIARUBRADJEA-SNVBAGLBSA-N 235.239 1.258 0 50 BDAA N=C1NC(=O)[C@@H](Cc2ccc(F)cc2)S1 13154550 UASXAYBRRLOPQA-MRVPVSSYSA-N 224.260 1.535 0 50 BDAA NNc1ncnc2c1cnn2-c1ccc(F)cc1 13720335 WEINGUACIHGXSP-UHFFFAOYSA-N 244.233 1.240 0 50 BDAA CCC(=O)Nc1ccc([S@@](=O)O)cc1 202654206 APMRSJBLSLBKBY-UHFFFAOYSA-N 213.258 1.616 0 50 BDAA COc1c(CCCO)cc2c(c1OC)OCO2 146787527 JNSBJCYCYJLQLD-UHFFFAOYSA-N 240.255 1.357 0 50 BDAA Cc1ccc2[nH]/c(=N/CCCO)[nH]c2c1 6065941 QJZMLNRFAVEYRV-UHFFFAOYSA-N 205.261 1.088 0 50 BDAA in-vitro C[C@H](O)[C@H](C)S[C@H]1C[C@@H](C)OC1=O 252477354 MOEAFLAZZGOFBL-KVPKETBZSA-N 204.291 1.193 0 50 BDAA Nc1c2c(nc3ccccc13)OCCO2 1857778536 UTTPDGKYHNSLFV-UHFFFAOYSA-N 202.213 1.588 0 50 BDAA CC(C)NC1=NC[C@@H](c2ccccc2)N1 2325771378 FILKHUPKLQIANP-NSHDSACASA-N 203.289 1.685 0 50 BDAA CN1CCCN(C(=O)COc2ccccc2)CC1 13323593 DXLSRDRVKDFGBU-UHFFFAOYSA-N 248.326 1.230 0 50 BDAA Cc1ccc(C(=O)N2C[C@H](O)C[C@@H]2C)cc1F 385133425 LJEZUJCWYVEAKL-GXSJLCMTSA-N 237.274 1.729 0 50 BDAA CCn1cnc(=Nc2cc(OC)cc(OC)c2)[nH]1 2100541260 YCYSVJLNGBUURM-UHFFFAOYSA-N 248.286 1.481 0 50 BDAA COC(=O)[C@@H]1[C@H]2C[C@]1(c1cnccc1C)CO2 2325875442 RTHWONCBDXQRTR-NTZNESFSSA-N 233.267 1.220 0 50 BDAA COC(=O)C(C)(C)c1ccc(N)c(OC)c1 142337821 BQVGMXQVUUENFX-UHFFFAOYSA-N 223.272 1.728 0 50 BDAA CO[C@H]1c2ccccc2C[C@]12CCNC(=O)C2 2333034379 GCWYAURYKAWFIZ-KBPBESRZSA-N 231.295 1.827 0 50 BDAA O=C(COc1ccccc1)NCc1cccnc1 68226 PGFCUFJPNKGZHI-UHFFFAOYSA-N 242.278 1.777 0 50 BDAA O=C(O)[C@@H]1CCCC[C@H]1C(=O)Nc1ccccn1 214326 BEYYWYBNNIFKOZ-NXEZZACHSA-N 248.282 1.911 0 50 BDAA Cc1ccc(C(=O)NCc2occc2C(=O)O)o1 248333 BILWQCMPXIYLCI-UHFFFAOYSA-N 249.222 1.809 0 50 BDAA CC(=O)N1CCCn2c1nc1ccccc12 292899 NSUITNNJOJCALR-UHFFFAOYSA-N 215.256 1.793 0 50 BDAA CC(C)(C)NC(=O)COc1ccccc1 374987 QHGSCECFTAWDPA-UHFFFAOYSA-N 207.273 1.980 0 50 BDAA CCc1cccc(OCCCNCCO)c1 3000801 CSHJHJZUQCLOGJ-UHFFFAOYSA-N 223.316 1.600 0 50 BDAA O[C@](c1ccccc1)([C@H]1CO1)C(F)(F)F 4284500 ZVHBUEYSUVEOKE-RKDXNWHRSA-N 218.174 1.835 0 50 BDAA CCOc1ccccc1Nc1nc(=O)[nH]nc1C 4370213 NGNIWKGEUNAEHU-UHFFFAOYSA-N 246.270 1.616 0 50 BDAA CCc1nnc(NC(=O)c2cc(C)on2)s1 8324939 NPRMWKPMZSBOFG-UHFFFAOYSA-N 238.272 1.649 0 50 BDAA CCCN(Cc1ncc[nH]1)C[C@@H]1CCCO1 65407922 UOODUPJJNGLOEG-NSHDSACASA-N 223.320 1.801 0 50 BDAA c1ccc(-n2cnnc2)c(CN2CCOCC2)c1 65384271 SKTVGHRXSCATFL-UHFFFAOYSA-N 244.298 1.100 0 50 BDAA COc1cc2nc(Cl)nc(N)c2cc1OC 2028665 HWIIAAVGRHKSOJ-UHFFFAOYSA-N 239.662 1.883 0 50 BDAA biogenic,in-vitro C[C@@]1(O)CCCN(C(=O)CCc2ccccc2)C1 152983879 RVDKQHAZMYWXGC-OAHLLOKOSA-N 247.338 1.993 0 50 BDAA C[C@@H]1CNCCN1C(=O)/C=C/c1cccc(F)c1 125269145 YJFIJFCGQOKSSE-MVIFTORASA-N 248.301 1.659 0 50 BDAA COC(=O)c1ccc(N)c(Br)n1 79066827 BQRNYEXDPHWQLV-UHFFFAOYSA-N 231.049 1.213 0 50 BDAA NC(=O)Cn1c(C2CC2)nc2ccccc21 32497910 JNWVIFLEWGBZID-UHFFFAOYSA-N 215.256 1.399 0 50 BDAA O=C([C@@H]1CCCS1)N1CCC[C@H]1CF 334531236 SBKMDUKZMPKMSL-IUCAKERBSA-N 217.309 1.843 0 50 BDAA O=C(CCn1cccn1)Nc1cccnc1 32498208 VPAIIHKLIPOEKW-UHFFFAOYSA-N 216.244 1.307 0 50 BDAA CC1=C[C@H](C)CN(S(=O)(=O)CC2CC2)C1 336547908 XPGNRZLBCQNJNT-VIFPVBQESA-N 229.345 1.624 0 50 BDAA C[C@@H]1N(C)CCC[C@@]1(O)c1ccccc1 71773093 UWCHAPASBQUAQW-AAEUAGOBSA-N 205.301 1.988 0 50 BDAA CC(C)[C@@](C)(CC(=O)O)NC(=O)[C@@H]1CCOC1 263133486 XXNPZIVMWBXISC-BXKDBHETSA-N 243.303 1.029 0 50 BDAA Nc1cc(Cl)c(F)c(C(=O)O)c1F 215585800 AFWFIGGKDRPCHJ-UHFFFAOYSA-N 207.563 1.899 0 50 BDAA CCOC(=O)C(=O)c1cc(C)ccc1OC 41239395 STYOUXSMZIJPGG-UHFFFAOYSA-N 222.240 1.749 0 50 BDAA NC(=O)c1cc(NC(=O)C[C@H]2C=CCC2)c[nH]1 176711043 KVJXANZJUHJABF-QMMMGPOBSA-N 233.271 1.408 0 50 BDAA C[C@H](C(=O)N(C)Cc1ccon1)n1ccnc1 426697621 YPKBWKBRENDJHJ-SECBINFHSA-N 234.259 1.091 0 50 BDAA CCc1ccc(C(=O)NC[C@@H](C)n2ccnc2)[nH]1 223233503 IJVJVHUBLBBGLW-SNVBAGLBSA-N 246.314 1.765 0 50 BDAA COC(CNc1nccnc1Cl)OC 95221262 JDQGYEPOZSCSHH-UHFFFAOYSA-N 217.656 1.161 0 50 BDAA Cn1cc(CCc2nc([C@@H]3CCOC3)no2)cn1 96135916 FCSMZKBYKBYAIO-SNVBAGLBSA-N 248.286 1.092 0 50 BDAA CCOC(=O)c1nnc(-c2ccccc2)o1 412912 IHWHTIPPAPNKLN-UHFFFAOYSA-N 218.212 1.913 0 50 BDAA in-vitro COc1cc(C(=O)O)cc(OC)c1-c1cn[nH]c1 534591480 JSWKXGYBDLPSCR-UHFFFAOYSA-N 248.238 1.792 0 50 BDAA CN(C)c1cc(Br)cnc1N 575624245 VVMCIMKHUJCTMS-UHFFFAOYSA-N 216.082 1.492 0 50 BDAA c1cn(CC2(CN[C@@H]3CCCOC3)CC2)cn1 820408715 FLRLGHMLJMGNMK-GFCCVEGCSA-N 235.331 1.432 0 50 BDAA C=CC(=O)Nc1ccccc1OC1COC1 1875368632 HIBFUCSDTAQUCS-UHFFFAOYSA-N 219.240 1.589 0 50 BDAA NC(=O)[C@H]1CCCN(CCC[C@@H]2CCCO2)C1 170595431 GGAWLCRPCILIPT-NWDGAFQWSA-N 240.347 1.143 0 50 BDAA CCCOC(=O)c1ccc(O)c(OC)c1 1668317 HFLCHMMFTLXGRP-UHFFFAOYSA-N 210.229 1.968 0 50 BDAA in-vitro COC[C@H](C)N[C@@H]1CCCC[C@@H]1OC 4011298 YATGIAFCGMOEFX-AXFHLTTASA-N 201.310 1.569 0 50 BDAA CCOC(=O)[C@H]1CNC[C@]1(C)C(F)(F)F 233699162 LXMUXFOWYQCLLQ-SVRRBLITSA-N 225.210 1.338 0 50 BDAA COC(=O)C[C@@H](N)c1ccc(OC)cc1 15440595 JLQUEGAVLHIIBF-SNVBAGLBSA-N 209.245 1.258 0 50 BDAA in-vitro COc1ccc(N)c(NC(=O)C(C)C)c1 19093868 VEPITULHRQJKJM-UHFFFAOYSA-N 208.261 1.872 0 50 BDAA in-vitro O[C@H]1CN(Cc2ccccc2)CC1(F)F 307114062 SBGAZJGIHIWTSU-JTQLQIEISA-N 213.227 1.498 0 50 BDAA O=C(NC[C@@H]1CCCCC1=O)c1ccco1 5770332 LABWMUUYMOKXGR-VIFPVBQESA-N 221.256 1.769 0 50 BDAA CCOC(=O)[C@]1(Cc2ccccn2)CCCNC1 15020802 VMRROEHRHUALQD-AWEZNQCLSA-N 248.326 1.557 0 50 BDAA COC(=O)/C=C/c1cc(OC)c(O)c(OC)c1 2558125 JHLPYWLKSLVYOI-SNAWJCMRSA-N 238.239 1.596 0 50 BDAA biogenic,in-vitro C[C@H](O)C1CCN(c2ccc(F)cn2)CC1 225537521 FUWRUHUIJCYIHI-VIFPVBQESA-N 224.279 1.818 0 50 BDAA Cc1ccc(Nc2cc(=O)[nH]c(=O)[nH]2)cc1 227430 QKHUPPJBNXWLJB-UHFFFAOYSA-N 217.228 1.115 0 50 BDAA in-vivo COc1ccc2c(c1)C[C@@H](C)N2C(N)=O 397640 UEUSLYNVCFRRNK-SSDOTTSWSA-N 206.245 1.525 0 50 BDAA COC(=O)c1cc2c(OC)ccc(OC)c2[nH]1 2534075 ZBAZNJDNQVSIIU-UHFFFAOYSA-N 235.239 1.972 0 50 BDAA COc1ncc(Br)c(C)n1 4208948 NQYSLCWSLFWCEX-UHFFFAOYSA-N 203.039 1.556 0 50 BDAA CCn1c([C@H](C)NC=O)nc2ccccc21 4810462 LJKRKASNJJXZID-VIFPVBQESA-N 217.272 1.863 0 50 BDAA Cc1c(O)nc2ccccc2c1C(=O)O 8615601 WPRPBCUZWXWVLY-UHFFFAOYSA-N 203.197 1.947 0 50 BDAA biogenic CCOc1ccc(Nc2nncc(O)n2)cc1 8997309 WRMVDRRCUISODN-UHFFFAOYSA-N 232.243 1.720 0 50 BDAA COC(=O)c1c(O)c2ccccc2n(C)c1=O 100065972 YBLUURCYTWTKCU-UHFFFAOYSA-N 233.223 1.031 0 50 BDAA Cc1nc(N[C@H]2C[C@@H]3C[C@@H]3C2)cc2nncn12 333411315 HEPVORVOPQZZHG-ILWJIGKKSA-N 229.287 1.643 0 50 BDAA CC(C)OCC(=O)N1CCC[C@H](C)[C@@H]1C(=O)O 232681553 MVHMGTCTCDGIDK-GXSJLCMTSA-N 243.303 1.123 0 50 BDAA CC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1[C@@H](O)C2 34076931 WKKIHGBRNBOCMB-YIZRAAEISA-N 213.277 1.519 0 50 BDAA Cn1cc(CN2CCC(c3cc[nH]n3)CC2)cn1 72357312 CBEFWWDGDAQOID-UHFFFAOYSA-N 245.330 1.523 0 50 BDAA Cc1ccc(NC(=O)COc2ncccn2)cc1 72437414 HQLUJONRPADTMK-UHFFFAOYSA-N 243.266 1.803 0 50 BDAA CCn1nc(C)c(CCNc2ncccn2)c1C 32511819 GJRFXQROCZWLSH-UHFFFAOYSA-N 245.330 1.964 0 50 BDAA CC[C@@H](C[C@H](C)CO)NC(=O)CC(C)(F)F 239352049 AAXNDAVRBLZDEY-IUCAKERBSA-N 237.290 1.945 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@@]2(CCCNC2)C1 42750239 OGAFPCPHUIPWEO-CYBMUJFWSA-N 240.347 1.997 0 50 BDAA CC[C@@]1(c2ccccc2)N=C(S)NC1=O 133259206 DAWCXYDIMCOQMA-NSHDSACASA-N 220.297 1.708 0 50 BDAA O=C(C[C@@H]1CCCOC1)NCc1ccno1 426549927 LHSGSEROROFETD-VIFPVBQESA-N 224.260 1.108 0 50 BDAA CCOC(COc1cncc(O)c1)OCC 96503378 CXLJBXUGWSMBLH-UHFFFAOYSA-N 227.260 1.565 0 50 BDAA CCn1cc(Br)cc(N)c1=O 258688431 YRYSBRANOZFOIX-UHFFFAOYSA-N 217.066 1.213 0 50 BDAA Cn1ccnc1CCNC(=O)C[C@@H]1CC1(F)F 534576771 PWWQRHWJLLQFPV-MRVPVSSYSA-N 243.257 1.124 0 50 BDAA CN(Cc1ccccn1)C(=O)CN1CCCCC1 1875321317 DHGQDNMOTAZJBL-UHFFFAOYSA-N 247.342 1.526 0 50 BDAA C=CC(=O)NCCN(C)[C@@H](C)c1ccccn1 1875368225 ZNWLXPVNEZLTEW-NSHDSACASA-N 233.315 1.377 0 50 BDAA CCC[C@H](N)C1(O)CCC2(CC1)OCCO2 958528830 WCYNPBGQLSMLEL-JTQLQIEISA-N 229.320 1.162 0 50 BDAA CC(C)(C)OC(=O)N[C@@H]1C[C@]2(C(=O)O)C[C@H]12 1772717697 XSVGLLRLSSSGEL-OPVBNTEQSA-N 227.260 1.374 0 50 BDAA COC(=O)[C@@H]1CNC[C@@H](c2ccccc2)C1 44135801 ZRRCBQONYBQKFI-RYUDHWBXSA-N 219.284 1.553 0 50 BDAA in-vitro C/C(=C\c1ccc(C)cc1)C(=O)NOC[C@@H](C)O 1776000068 ZYGFBPBJXDLEMG-JATZPVMKSA-N 249.310 1.827 0 50 BDAA O=C(NC1CC(F)(F)C1)c1cccnc1 277494963 ITLQXNGYGRKUOS-UHFFFAOYSA-N 212.199 1.609 0 50 BDAA O[C@@H]1CC[C@H]1Nc1ncc(Cl)cc1F 306950257 YGSOTCWVFFMVLO-HTQZYQBOSA-N 216.643 1.809 0 50 BDAA O=C1C[C@H](Nc2ncc(Cl)cc2F)CN1 225824450 CSRXOOOYVDBKQS-LURJTMIESA-N 229.642 1.175 0 50 BDAA Cc1cc(C)c2c(N)c(C(N)=O)sc2n1 45266 SDMLKCQDZJOSDN-UHFFFAOYSA-N 221.285 1.594 0 50 BDAA in-vitro Cn1cc(Br)c2ccncc2c1=O 606301630 RSRQPUNBPIDFFJ-UHFFFAOYSA-N 239.072 1.696 0 50 BDAA C[C@H]1CN(Cc2cnc3ccccn23)C[C@H]1O 351817545 WQKWEDFWYUSLAD-CMPLNLGQSA-N 231.299 1.147 0 50 BDAA C[C@@H](O)CNc1ccc(C(F)(F)F)cn1 20512796 LYSNLUBEQDZKHC-ZCFIWIBFSA-N 220.194 1.893 0 50 BDAA O=C(O)[C@H]1[C@H]2CC[C@@H]([C@@H]3CC[C@H]23)[C@H]1C(=O)O 257359407 ZZFBEICUUBPSDB-UXRPAEDSSA-N 224.256 1.454 0 50 BDAA O=C1NCCC[C@H]1c1nc(-c2ccsc2)no1 1615551842 QABUEXVVHSLDCC-MRVPVSSYSA-N 249.295 1.792 0 50 BDAA C[C@H]1CC[C@H](C(=O)O)CN1CCCC(=O)O 1118177717 XPJCVYMWCBWYCX-IUCAKERBSA-N 229.276 1.036 0 50 BDAA CS[C@H](C)CN[C@H]1CCN(C(C)C)C1 127941055 ULAZLSDVKZZYMG-MNOVXSKESA-N 216.394 1.810 0 50 BDAA C[C@@H](N)C(=O)N[C@@H](c1nccs1)C1CC1 237314286 VCDIAOMRQKRDCM-HTRCEHHLSA-N 225.317 1.058 0 50 BDAA COC(=O)CC[C@]1(C(=O)OC)CC2(CC2)N=N1 4686429 BEVLZDHMHMPEHQ-LLVKDONJSA-N 240.259 1.240 0 50 BDAA biogenic,in-vitro CCNC(=O)c1sc(=S)n(CC)c1N 203958 JLQFLBFJAQCRIZ-UHFFFAOYSA-N 231.346 1.631 0 50 BDAA OCc1cc2cc3nc[nH]c3cc2cc1CO 2519688 XDPCZTIMQDEZBX-UHFFFAOYSA-N 228.251 1.701 0 50 BDAA CC(C)OC[C@@H](O)CN1CCc2ccccc2C1 2687829 YRLBHTVMZKMQJZ-HNNXBMFYSA-N 249.354 1.831 0 50 BDAA CCCOC(=O)c1ccc(NC=O)cc1 2816897 WIXRJGFZBLCHKS-UHFFFAOYSA-N 207.229 1.822 0 50 BDAA Cc1ccccc1OCCNC[C@H](C)O 2881293 ZOQATLGXJJMNSI-NSHDSACASA-N 209.289 1.344 0 50 BDAA Cc1nc(N(C)Cc2nccn2C)nc(C)c1C 2356168543 HWEINBXZAAOJCX-UHFFFAOYSA-N 245.330 1.772 0 50 BDAA OCn1c(=S)n(CO)c2ccccc21 4018444 GQXDJKKLSSXFMP-UHFFFAOYSA-N 210.258 1.072 0 50 BDAA COc1ccccc1CC(=O)n1cccn1 6726973 GTHXFEYTSRNVMY-UHFFFAOYSA-N 216.240 1.775 0 50 BDAA Cc1ccc(-c2nnc3n2NC(=O)CS3)cc1 4808399 DAEKWEBFZJAOCG-UHFFFAOYSA-N 246.295 1.429 0 50 BDAA Cc1nc2c(cc1Br)NCCN2 115987871 XWWXJBAANRSQOC-UHFFFAOYSA-N 228.093 1.990 0 50 BDAA O=C(O)[C@@H]1CS[C@H](CCc2ccccc2)N1 252573 OFMACPNNROAUSV-WDEREUQCSA-N 237.324 1.735 0 50 BDAA CC(C)(C)OC(=O)N1CCC[C@H](C(=O)O)C1 403289 NXILIHONWRXHFA-QMMMGPOBSA-N 229.276 1.718 0 50 BDAA biogenic,in-vitro CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)O 2170237 SZXBQTSZISFIAO-ZETCQYMHSA-N 217.265 1.620 0 50 BDAA biogenic,in-vitro CC(=O)OC[C@@H]1COc2ccccc2O1 4108019 YVLJWDWINWYFAP-SECBINFHSA-N 208.213 1.390 0 50 BDAA O=C(O)c1ccc(Br)cc1CO 71621060 YNXAGQITFDILGX-UHFFFAOYSA-N 231.045 1.640 0 50 BDAA CC(C)n1cccc1C(=O)N1CCCO1 155733016 LILLCGYQOIAZPG-UHFFFAOYSA-N 208.261 1.847 0 50 BDAA Cc1cc(C(=O)NC(C)(C)CF)cnn1 335857685 UQAKOLSJYHAUMM-UHFFFAOYSA-N 211.240 1.263 0 50 BDAA Cc1nccc(CN2CCC(CF)CC2)n1 336210481 UMSUALCEYOQNIU-UHFFFAOYSA-N 223.295 1.967 0 50 BDAA Cc1cc(=O)cc(O)n1Cc1ccccn1 137886318 BJXTXWJPHGQCRS-UHFFFAOYSA-N 216.240 1.306 0 50 BDAA CCOc1ncccc1-c1ccc(NC)nn1 426646955 BYUATYJMHINWSP-UHFFFAOYSA-N 230.271 1.979 0 50 BDAA C[C@@H](C(=O)N1CC[C@H](C(=O)O)C1)c1cccnc1 178258721 SYBBUWGNYIKELO-KOLCDFICSA-N 248.282 1.118 0 50 BDAA CCOc1ncccc1-c1n[nH]c(COC)n1 426581333 UHWKIAXOTHCZCG-UHFFFAOYSA-N 234.259 1.412 0 50 BDAA CN(C)CCn1cnc2cccc(F)c2c1=O 43154219 UQPWPDVQAHNDMR-UHFFFAOYSA-N 235.262 1.097 0 50 BDAA Cc1nsc(N2CCC[C@H]2CF)n1 292793925 MUJCGRMXDYURJY-ZETCQYMHSA-N 201.270 1.785 0 50 BDAA CC(C)C[C@@H](CC(=O)O)NC(=O)C1(C)COC1 426550648 PSDYPBBJBDAXNQ-VIFPVBQESA-N 243.303 1.029 0 50 BDAA COC(=O)c1cc(Br)ncn1 95709475 GRYDXAABEUOKNI-UHFFFAOYSA-N 217.022 1.026 0 50 BDAA CC(C)(C)OC(=O)N1[C@H]2CC[C@H]1[C@@H](CO)C2 238166033 DTGHRQSHENJFAL-UTLUCORTSA-N 227.304 1.767 0 50 BDAA O=C(O)CN(C(=O)/C=C/c1ccccn1)C1CC1 238083905 FYZGKJWYTSLXIE-QPJJXVBHSA-N 246.266 1.170 0 50 BDAA O=C(N[C@H]1CCCc2cn[nH]c21)[C@@H]1[C@H]2CCC[C@H]21 268971791 LRGKBNXPOVSQGC-WHOHXGKFSA-N 245.326 1.949 0 50 BDAA CCc1nc(C(=O)NCc2ccc(F)cc2)no1 356117714 YKKINZIDNPGGPE-UHFFFAOYSA-N 249.245 1.701 0 50 BDAA CCCNS(=O)(=O)CC(=O)c1ccccc1 725376301 UNDUVJYAVZWTKT-UHFFFAOYSA-N 241.312 1.199 0 50 BDAA Cc1ccc(C)c([C@H](C)NC(=O)N2CC(O)C2)c1 584895541 YQSDIWWGJMBLNO-NSHDSACASA-N 248.326 1.751 0 50 BDAA Cc1cc(NC(=O)NCCc2ncccn2)on1 1875290867 GDBSMJJMBCGRIN-UHFFFAOYSA-N 247.258 1.137 0 50 BDAA CCCCONC(=O)Cc1c(C)n[nH]c1C 1875297636 ZGMVQJQRHXGNPG-UHFFFAOYSA-N 225.292 1.417 0 50 BDAA CCN1CCCC[C@H]1CNc1cc(O)ncn1 892460589 PQHLUNJOFKYYMW-JTQLQIEISA-N 236.319 1.469 0 50 BDAA C=CC(=O)N1CCC[C@@H](c2noc(C)n2)C1 888102102 AUSSONBMFZKOHC-SECBINFHSA-N 221.260 1.270 0 50 BDAA Cc1nc(C(=O)N2CCC=C(F)C2)c[nH]1 272130356 SCKAQLILBITAQB-UHFFFAOYSA-N 209.224 1.417 0 50 BDAA C=CC(=O)NC[C@@H]1CCCC2(CCC2)[C@H]1O 1776005937 QSVLDSKKLBROTB-JQWIXIFHSA-N 223.316 1.620 0 50 BDAA C[C@H]1C[C@H](NC(=O)OC(C)(C)C)CCN1 73657431 NURXHODEVCLVNT-DTWKUNHWSA-N 214.309 1.652 0 50 BDAA in-vitro C[C@@H]1CCNC[C@H]1CNC(=O)OC(C)(C)C 84237607 RNFPBXPQIJEINV-ZJUUUORDSA-N 228.336 1.757 0 50 BDAA in-vitro Cn1cc(Cl)cc1C(=O)Nc1cnns1 170605822 CFYKIBSSCJMUAU-UHFFFAOYSA-N 242.691 1.782 0 50 BDAA CCCc1nnc(SCC(OC)OC)o1 170619155 NZQADBZFMSVDPM-UHFFFAOYSA-N 232.305 1.733 0 50 BDAA CCN1CCC[C@H]1CN1CCSCC1 1506412299 WHJNDNNQMBDTAD-NSHDSACASA-N 214.378 1.520 0 50 BDAA Cc1cccc(Nc2nccc(=O)[nH]2)c1 1280892 CZMVHLRKDXIFFL-UHFFFAOYSA-N 201.229 1.822 0 50 BDAA C=CC(=O)N1CCN(c2ncc(C)s2)CC1 1120458689 AFLDXLVMOMJBHC-UHFFFAOYSA-N 237.328 1.286 0 50 BDAA N[C@@H](CCO)c1ccc(Br)cc1 2527658 XWXQMFXVRNFZOH-VIFPVBQESA-N 230.105 1.831 0 50 BDAA in-vitro Cn1cnc(-c2ccccc2C(=O)O)n1 714736833 FHTOARLDIVTLLV-UHFFFAOYSA-N 203.201 1.180 0 50 BDAA C[C@H]1CN(Cc2cnc3ccccn23)C[C@@H]1O 351817546 WQKWEDFWYUSLAD-JQWIXIFHSA-N 231.299 1.147 0 50 BDAA Cc1cc[nH]c1C(=O)N[C@H](C)C[C@@H]1CCOC1 797930861 WZOMMYJHHXKREK-MNOVXSKESA-N 236.315 1.868 0 50 BDAA CC[C@]12C[C@H]1CN(c1ncccc1C(N)=O)C2 1772810667 NSHZIVLRCIECKQ-TVQRCGJNSA-N 231.299 1.417 0 50 BDAA COC[C@@H](C)NCc1ccccc1OC 182929 DXCDSZMJJVOLIM-SNVBAGLBSA-N 209.289 1.820 0 50 BDAA in-vitro Cc1cc(C(=O)O)nn1Cc1ccccc1 11729625 AIYMHQTUFQNZMJ-UHFFFAOYSA-N 216.240 1.938 0 50 BDAA in-vitro CC(C)(C)C[C@H](CO)Nc1nccn2cnnc12 269439156 SCQFQQUXTBXLFS-SECBINFHSA-N 249.318 1.333 0 50 BDAA Cc1ccc(CN2CC[C@H](O)[C@H](CO)C2)cc1C 335650956 XOOBVZOAGPKLDI-GJZGRUSLSA-N 249.354 1.479 0 50 BDAA CN(C)C/C=C/C(=O)Nc1ccccc1 201426117 SPTPHZJTPAAOOL-RMKNXTFCSA-N 204.273 1.743 0 50 BDAA Cc1cccc2c(-c3nc(=O)n(C)[nH]3)c[nH]c12 2100536971 FQAFDEHKRKRYAD-UHFFFAOYSA-N 228.255 1.565 0 50 BDAA O=C1c2cc3c(cc2O[C@H]2CCCN12)OCCO3 6995 RQEPVMAYUINZRE-LBPRGKRZSA-N 247.250 1.412 0 50 BDAA in-vitro CC1(C)OC(=O)N(c2ccccn2)[C@@]1(C)O 89931 PFEHGFYXDLHJMY-NSHDSACASA-N 222.244 1.525 0 50 BDAA COc1cc(OC)c(C(=O)O)cc1OC 388242 KVZUCOGWKYOPID-UHFFFAOYSA-N 212.201 1.411 0 50 BDAA biogenic,in-vitro CN1CC[C@@](O)(c2cccc(Cl)n2)C1 390297 HMKJGWVDYKNYCB-JTQLQIEISA-N 212.680 1.258 0 50 BDAA C[C@H]1CCC[C@H](N2CCC(C(N)=O)CC2)C1 757649 YBANFNLAJNEODD-JQWIXIFHSA-N 224.348 1.762 0 50 BDAA CC(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 308755 LENVUJBODPWQBK-UHFFFAOYSA-N 241.312 1.205 0 50 BDAA O=C(NCc1ccccc1)c1cnccn1 311783 LCEYIUAAVRLLIN-UHFFFAOYSA-N 213.240 1.407 0 50 BDAA COCCn1c([C@H](C)O)nc2ccccc21 1829666 PXFKEENUHONSOL-VIFPVBQESA-N 220.272 1.736 0 50 BDAA biogenic CC(=O)CC(=O)N[C@@H]1CCc2ccccc21 2159817 XEZMBOWHDAPPOA-GFCCVEGCSA-N 217.268 1.769 0 50 BDAA C=COCCNC(=O)Nc1ccccc1OC 2868732 OHUVUSJHNGPRSF-UHFFFAOYSA-N 236.271 1.977 0 50 BDAA CC(C)NC(=O)C(=O)NC1CCCCCC1 2988383 BKYBMZUGMMPFNY-UHFFFAOYSA-N 226.320 1.350 0 50 BDAA O=C(O)c1cc2ccccc2nc1C(=O)O 4537814 YHUVMHKAHWKQBI-UHFFFAOYSA-N 217.180 1.631 0 50 BDAA biogenic CC(C)(C)OC(=O)[C@H](N)Cc1ccc(O)cc1 55345602 DIGHFXIWRPMGSA-LLVKDONJSA-N 237.299 1.604 0 50 BDAA O=C1Nc2cccc(F)c2C12CCNCC2 409418986 KOTADWPXIVOMAC-UHFFFAOYSA-N 220.247 1.399 0 50 BDAA CC(=O)c1c(O)cc(C)n(CC(C)C)c1=O 11990489 PCTMSKFROSNTFW-UHFFFAOYSA-N 223.272 1.721 0 50 BDAA CCOC(=O)CSCc1ccncc1 34331723 JOEDWRJYHUCZPW-UHFFFAOYSA-N 211.286 1.878 0 50 BDAA CCn1ccc(C(=O)N2CCCC[C@@H]2C)n1 2781441 PELHKKNEKVSVSJ-JTQLQIEISA-N 221.304 1.918 0 50 BDAA COC(C)(C)C[C@H](C)NCC(=O)NC(C)C 36781386 YKHYPORDJHBVEE-JTQLQIEISA-N 230.352 1.304 0 50 BDAA COC(=O)c1cc(O)n(-c2ccc(F)cc2)n1 6003806 NMHSTNZYBIGESI-UHFFFAOYSA-N 236.202 1.504 0 50 BDAA Cc1ncccc1C(=O)OCC1(N(C)C)CC1 328596762 ZOLOYIZBLJLCAJ-UHFFFAOYSA-N 234.299 1.641 0 50 BDAA O=C1C[C@]2(CCc3cc(Cl)ccc32)C(=O)N1 127817427 FLRWSMYXJAPFJA-LBPRGKRZSA-N 235.670 1.571 0 50 BDAA O=C(NCCC1=CCNCC1)NC1C[C@@H]2C[C@H]2C1 333358216 CKXNZGQJMHKRKK-RYUDHWBXSA-N 249.358 1.394 0 50 BDAA C[C@@H]1[C@@H](C(=O)Nc2nccn2C)C1(F)F 335216521 BBKTVNIXHYAWCN-RITPCOANSA-N 215.203 1.260 0 50 BDAA CC(C)N1CC[C@@](O)(C2CCOCC2)[C@H](C)C1 91665151 KPSOTQBVKYIZHC-OCCSQVGLSA-N 241.375 1.894 0 50 BDAA CC[C@]1(CO)CCCN(Cc2cnc(C)cn2)C1 91932690 NJRDUZRICFJCQT-AWEZNQCLSA-N 249.358 1.770 0 50 BDAA CC(C)(C)OC(=O)N1CCC(F)(F)C(=O)C1 238150419 YGVJNEABGLZMJT-UHFFFAOYSA-N 235.230 1.832 0 50 BDAA COC(=O)[C@H]1[C@H](O)[C@]2(C)CC[C@H]1C2(C)C 242649070 RTJAYDJSTWFECB-XBWDGYHZSA-N 212.289 1.593 0 50 BDAA COC(=O)Cc1cc(F)cc(F)c1OC 261220669 NFPLVYOPPFEKTQ-UHFFFAOYSA-N 216.183 1.689 0 50 BDAA Cc1ccc2c(c1)c(CN[C@H]1CCOC1)nn2C 534583428 OEXQMEHMKXONDR-NSHDSACASA-N 245.326 1.760 0 50 BDAA Cc1ccccc1CC1(NC(=O)CCO)CC1 534641509 DTIYTUGWGDKPBN-UHFFFAOYSA-N 233.311 1.569 0 50 BDAA CSC[C@H](C)C(=O)NCc1ccns1 585124028 LRVBSMNKYQZFOO-ZETCQYMHSA-N 230.358 1.758 0 50 BDAA C[C@@H]1SCC[C@@]1(O)[C@H](N)C1CCC1 958528697 ZLFNUPPZTMPLLF-SFGNSQDASA-N 201.335 1.370 0 50 BDAA CCN(C)C(=O)[C@@]1(N)CCc2c(OC)cccc21 1353274197 KSWHDYADLUTDII-CQSZACIVSA-N 248.326 1.274 0 50 BDAA C[C@H](N)CCNC(=O)OCc1ccccc1 39952290 BCEXTNLECRJBLD-JTQLQIEISA-N 222.288 1.650 0 50 BDAA in-vitro Cc1cc(C=O)ncc1Br 85223664 PKKXSXWOKVKYOW-UHFFFAOYSA-N 200.035 1.965 0 50 BDAA in-vitro O=C1COC[C@@H](C[C@@H]2CNc3ccccc32)N1 225411927 MQPYKPGQGLLVLK-NXEZZACHSA-N 232.283 1.101 0 50 BDAA CCS[C@H]1CCCC[C@@H]1NCC(=O)OC 190059280 WCHLRMQGNDAXFA-UWVGGRQHSA-N 231.361 1.813 0 50 BDAA c1cc2cc(OCC3OCCO3)ccc2[nH]1 194667052 QSFCFUDVDMLADN-UHFFFAOYSA-N 219.240 1.920 0 50 BDAA c1ccc(CN2CC[C@@H]3CNC[C@H]3C2)cc1 100396281 DUZSGEYBDJCPRP-KGLIPLIRSA-N 216.328 1.728 0 50 BDAA in-vitro CCOC(=O)c1cnc(SCC)nc1O 17861701 OVUWQJVYJRQMSC-UHFFFAOYSA-N 228.273 1.471 0 50 BDAA in-vitro CC(C)(C)N1C(=O)C=C(Cl)S1(=O)=O 21987030 HVIHMBJTRYBOCP-UHFFFAOYSA-N 223.681 1.037 0 50 BDAA in-vitro CC(C)(O)[C@H]1CCN(C(=O)Cc2ccncc2)C1 215199500 MSPKRCIWESPJMJ-LBPRGKRZSA-N 248.326 1.244 0 50 BDAA O=C(O)c1cc(=O)c(OCc2ccccc2)c[nH]1 26423641 TUJMNQZMSQDVAR-UHFFFAOYSA-N 245.234 1.652 0 50 BDAA in-vitro Fc1ccc(-c2cnc3nonc3n2)cc1F 1848444015 CIKVEWAPLMVUIZ-UHFFFAOYSA-N 234.165 1.958 0 50 BDAA COc1cc(NC(N)=S)c(O)cc1Cl 169726159 MMQDIGGMHFDTRJ-UHFFFAOYSA-N 232.692 1.710 0 50 BDAA CC(=Cc1ccccc1)CN1CC[C@@H](C(N)=O)C1 1857528142 KCEHZIMSQLELNY-CQSZACIVSA-N 244.338 1.897 0 50 BDAA COC(=O)c1ccc(O)c(N(C)C(=O)OC)c1 2299912237 WPBAGEMWXRQJKF-UHFFFAOYSA-N 239.227 1.381 0 50 BDAA COc1ccccc1-c1c(C)nn(C)c1N 19088796 NLANLPHDCGCMHS-UHFFFAOYSA-N 217.272 1.986 0 50 BDAA in-vitro Cc1ccc2c(=O)c(C(=O)O)c[nH]c2c1C 151623 NDYCTYRHTJYACP-UHFFFAOYSA-N 217.224 1.843 0 50 BDAA biogenic,in-vitro CC(C)(C)OC(=O)NC1(C(=O)O)CC=CC1 2583470 XAUHKCBBMAAOMD-UHFFFAOYSA-N 227.260 1.685 0 50 BDAA in-vitro CN(CC[C@H]1COCCO1)CC1CCOCC1 1775981499 ABWMKOZVMMFVAP-ZDUSSCGKSA-N 243.347 1.150 0 50 BDAA O=C(NC[C@@H]1CCCO1)c1ccc2c(c1)OCO2 311438 SMQCZQQUXDJUOE-JTQLQIEISA-N 249.266 1.324 0 50 BDAA CCn1ncnc1CN(C)[C@@H](C)c1cccnc1 67983394 CHUHPFFTPVYUNU-NSHDSACASA-N 245.330 1.886 0 50 BDAA Fc1cccnc1CN1C[C@H]2[C@@H]3CC[C@@H](O3)[C@H]2C1 71639346 QXAVAJWGORSZOP-DHPDLVEQSA-N 248.301 1.830 0 50 BDAA O=C(O)[C@@H](CC1CC1)N1Cc2ccccc2C1=O 204931602 LCNLIQXMTUQEQL-GFCCVEGCSA-N 245.278 1.896 0 50 BDAA Oc1cccc(-c2nc(-n3ccnc3)n[nH]2)c1 2100482193 FHLNPQXYHZOXEA-UHFFFAOYSA-N 227.227 1.363 0 50 BDAA Cc1cc(-c2cc(CO)cc3c2OCO3)n[nH]1 2325755193 BWZWTXDVIDOUGF-UHFFFAOYSA-N 232.239 1.606 0 50 BDAA CN(C)c1ncc(-c2nc(C3(C)CC3)n[nH]2)cn1 2325790492 PFUDUIVQTPCWJB-UHFFFAOYSA-N 244.302 1.379 0 50 BDAA Cc1cc(C=C(C(=O)O)C(=O)O)oc1C 173073 TWNSWKNXDDKOJQ-UHFFFAOYSA-N 210.185 1.449 0 50 BDAA CC(C)(C)c1ccc2c(c1)C(=O)NC2=O 208543 MQAXXSNRKXXVON-UHFFFAOYSA-N 203.241 1.868 0 50 BDAA NC(=O)c1ccc(NC(=O)c2ccco2)cc1 292527 AADUWOXWSUACLM-UHFFFAOYSA-N 230.223 1.631 0 50 BDAA CCOc1ccccc1OC[C@H](O)CNC 322087 HVHAKWVTUGYANI-SNVBAGLBSA-N 225.288 1.044 0 50 BDAA O=C(O)C(=O)c1ccccc1Br 2025668 BCGITRTXBFIXCC-UHFFFAOYSA-N 229.029 1.716 0 50 BDAA CC(C)NC(=O)C(=O)Nc1cccc(F)c1 2993804 JNMFDPHLHKHNSX-UHFFFAOYSA-N 224.235 1.289 0 50 BDAA CC(C)Oc1ccc(C[C@@H]2CC(=O)NC2=O)cc1 4006336 FEWBZKVFSILBEN-LLVKDONJSA-N 247.294 1.679 0 50 BDAA biogenic COc1ccc(C)cc1NC(=O)c1ccnn1C 6741795 KUZFAJZXFXWQQX-UHFFFAOYSA-N 245.282 1.989 0 50 BDAA CC(=O)c1c(C)[nH]c(C(=O)NC2CC2)c1C 9364244 UYJIINFCOBVCJO-UHFFFAOYSA-N 220.272 1.726 0 50 BDAA COc1ncc(Cl)c(CO)c1OC 66054183 XWRWXEJYFJSPML-UHFFFAOYSA-N 203.625 1.245 0 50 BDAA in-vitro COC(=O)CCn1ccc(=O)c2cc(F)ccc21 62718856 UWRBSKLYRGYQMX-UHFFFAOYSA-N 249.241 1.704 0 50 BDAA c1cncc(-c2n[nH]c([C@H]3CCOC3)n2)c1 65467921 JKBPWFXSWOVVQU-VIFPVBQESA-N 216.244 1.371 0 50 BDAA Cc1cc(/C=C/C(=O)O)c(C)n1-n1cnnc1 1398877 KSOIRGCEPQESSQ-ONEGZZNKSA-N 232.243 1.106 0 50 BDAA C=CC(=O)N1CCOc2ncc(C)cc21 863970448 KSGJZJQDJADKNT-UHFFFAOYSA-N 204.229 1.301 0 50 BDAA CCn1ncnc1-c1nc2ccccc2n1C 71405700 BUUBAFLVFOJJNV-UHFFFAOYSA-N 227.271 1.852 0 50 BDAA C[C@@H]1CN(Cc2c[nH]cn2)CCC1(F)F 289772765 LISGVILWWVUZNE-MRVPVSSYSA-N 215.247 1.887 0 50 BDAA OCc1cc(Br)cc2[nH]ncc12 86037143 KYMVUFCTNAMSMN-UHFFFAOYSA-N 227.061 1.818 0 50 BDAA O=C(O)Cn1nc(-c2ccccc2F)ccc1=O 40162889 MGOZUNGNTOKFBX-UHFFFAOYSA-N 248.213 1.134 0 50 BDAA CC(C)n1nccc1N1C(=O)CN(C2CC2)C1=O 181997094 FYJSUKGIGYXZKA-UHFFFAOYSA-N 248.286 1.395 0 50 BDAA CC(C)C[C@@H](CO)n1cc(-c2cncnc2)nn1 95376083 ZOMHZNLQJJJPMY-NSHDSACASA-N 247.302 1.315 0 50 BDAA CCOC(=O)c1oc2cnccc2c1N 65337366 HJTNMZXLOONCHT-UHFFFAOYSA-N 206.201 1.587 0 50 BDAA in-vitro O=C(O)c1cnc2c(Cl)ccnc2c1 498047779 QXSDCSFLTHGMGR-UHFFFAOYSA-N 208.604 1.981 0 50 BDAA C=CC(=O)Nc1cc(C)c2c[nH]nc2c1 1875374787 FDKHNSJVKSRNRE-UHFFFAOYSA-N 201.229 1.996 0 50 BDAA Cc1ccc(NC(=O)Cn2c(C)noc2=O)cc1 1875391385 YBFXEFJZCZUUGW-UHFFFAOYSA-N 247.254 1.092 0 50 BDAA CC(=O)N1CCN(Cc2cc(C)co2)[C@H](C)C1 894035162 VZQFNNNLPBLGNC-LLVKDONJSA-N 236.315 1.641 0 50 BDAA CC(C)C[C@@H]1C[C@H]1C(=O)NS(=O)(=O)C(C)C 408487438 VZBSUVHZRMUWKH-NXEZZACHSA-N 247.360 1.523 0 50 BDAA CO[C@H]1CCC[C@H](OC(=O)CC2OCCO2)C1 225528098 LEHWNRIFLWGOFZ-UWVGGRQHSA-N 244.287 1.250 0 50 BDAA c1cc2nc[nH]c2c(NC[C@@H]2CCCCO2)n1 714227049 SKZIVWOCIYGUOC-VIFPVBQESA-N 232.287 1.939 0 50 BDAA CC1=NO[C@@H](CNC(=O)Nc2cccc(C)n2)C1 585141819 YXVGXSZGUHNTJT-SNVBAGLBSA-N 248.286 1.676 0 50 BDAA C=CC(=O)Nc1cccc(NC(C)=O)n1 169466326 QMSKVFNOISDAPE-UHFFFAOYSA-N 205.217 1.165 0 50 BDAA CC1CCN(C(=O)C2CCNCC2)CC1 4287451 MDXOMBYJWBMJGY-UHFFFAOYSA-N 210.321 1.245 0 50 BDAA in-vitro CCCN(C(=O)c1c[nH]cc(C)c1=O)C1CC1 331934784 HLWOBNQMVJCDOB-UHFFFAOYSA-N 234.299 1.698 0 50 BDAA Cc1ccc(N)cc1NC(=O)CN(C)C 8703596 MPBVEPWCOCXGQF-UHFFFAOYSA-N 207.277 1.077 0 50 BDAA in-vitro CCOc1ccc(NC(=O)CC(=O)O)cc1 9304553 CLYZAEDHBXTZBW-UHFFFAOYSA-N 223.228 1.499 0 50 BDAA in-vitro CCOC(=O)c1n[nH]c(=O)c2ccccc12 13521739 VSYNNZHXKFVHJY-UHFFFAOYSA-N 218.212 1.100 0 50 BDAA in-vitro O=C(NC[C@H]1C[C@H]2CC[C@H]1C2)c1cnns1 249757675 VEDVHNBEFAPDEC-XHNCKOQMSA-N 237.328 1.704 0 50 BDAA CCOC(=O)c1[nH]cnc1C(F)(F)F 32221463 GKUCPVKNHSQTEO-UHFFFAOYSA-N 208.139 1.605 0 50 BDAA in-vitro Cc1ccn(CCC2(O)CCC2)c(=O)c1 396757599 DIJFZLIJMXYPKZ-UHFFFAOYSA-N 207.273 1.462 0 50 BDAA CCC(=O)Nc1ccc(N)cc1OC(=O)CC 5945973 OQIPZXIYBCXHBX-UHFFFAOYSA-N 236.271 1.933 0 50 BDAA O=C1NC(=O)/C(=C\c2cccc(O)c2)S1 12341775 IKLKVFXCODJJRX-VMPITWQZSA-N 221.237 1.716 0 50 BDAA C[C@@H]1CN(Cc2cccnc2)C[C@@H](C)O1 19805716 WEDXVYFZOONAOA-GHMZBOCLSA-N 206.289 1.691 0 50 BDAA CN[C@H](CN1CCN(C)CC1)c1ccccc1 19850779 KFLLDKIXAMGZLH-CQSZACIVSA-N 233.359 1.195 0 50 BDAA c1c[nH]c(-c2nccn2C[C@H]2CCCOC2)n1 1875251147 NUQGWBGISYQNRH-SNVBAGLBSA-N 232.287 1.700 0 50 BDAA CC(C)C(=O)NC1CCC(N(C)C)CC1 202727906 LVXCXWAGMZLIQN-UHFFFAOYSA-N 212.337 1.631 0 50 BDAA O=C1CCS(=O)(=O)c2ccc(Cl)cc21 106047 ZFZPMYLZPMMUQA-UHFFFAOYSA-N 230.672 1.700 0 50 BDAA in-vitro CO[C@H](C1CC1)C(F)(F)CN[C@@H](C)C(=O)O 2325775720 HKVYDSOJVPCZGH-POYBYMJQSA-N 237.246 1.109 0 50 BDAA CCOC(=O)c1cccc2c1CC(=O)N2 138670793 UXRMGWMROASQRU-UHFFFAOYSA-N 205.213 1.358 0 50 BDAA COc1ccc(-c2cn(CC(=O)O)nn2)cc1 142759670 QMUSJVVNCBCPNS-UHFFFAOYSA-N 233.227 1.038 0 50 BDAA Cc1ccc(OC(=O)N2CCOCC2)cc1 152072 XNHCGFLXFHEXBN-UHFFFAOYSA-N 221.256 1.826 0 50 BDAA Cc1cc(C)n(C(=O)c2ccncc2)n1 207424 VXESXFNPRURVHH-UHFFFAOYSA-N 201.229 1.583 0 50 BDAA CN1CC(=O)N(c2ccccc2)C1=S 406358 OADQZAOQKGDEEA-UHFFFAOYSA-N 206.270 1.250 0 50 BDAA CC(=O)c1c(C)n(CC(N)=O)c2ccccc12 1066409 AEOGFUUMOKBPKW-UHFFFAOYSA-N 230.267 1.638 0 50 BDAA Clc1ccc(N2C[C@@H]3C[C@H]2CN3)cc1 1317824 XAUFGRBPRFQPRU-ONGXEEELSA-N 208.692 1.891 0 50 BDAA OCCNCCOc1ccc(Cl)cc1 2388696 BUKVPWXVYQWHAC-UHFFFAOYSA-N 215.680 1.301 0 50 BDAA COc1ccc(-c2nc(=O)n(C)[nH]2)cc1Cl 2356161386 SVHLLXMACKHRBG-UHFFFAOYSA-N 239.662 1.437 0 50 BDAA CNC(=O)c1ccc(NC(=O)C2CC2)cc1 8424204 BRMLJTJFDWQJSZ-UHFFFAOYSA-N 218.256 1.395 0 50 BDAA COC(=O)c1cc2cc(OC)c(OC)cc2[nH]1 8472691 SBCKSKZNFJUHAQ-UHFFFAOYSA-N 235.239 1.972 0 50 BDAA c1nc2c([nH]1)[C@@H](c1ccc3c(c1)OCO3)NCC2 8791942 UIXFLQKJUPTGRF-GFCCVEGCSA-N 243.266 1.374 0 50 BDAA biogenic CCC[C@H]1CNCCN1C(=O)OC(C)(C)C 25108696 PYTGOQORCFQPSZ-JTQLQIEISA-N 228.336 1.995 0 50 BDAA Cn1nc(C(=O)O)c2c1CC(C)(C)CC2 107303636 XFHSCNOSXYOIBH-UHFFFAOYSA-N 208.261 1.633 0 50 BDAA CNC(=O)Cc1noc(C[C@@H]2C[C@H]3CC[C@H]2C3)n1 110682111 IPQGOTXUKZCIFD-GUBZILKMSA-N 249.314 1.337 0 50 BDAA O=C(O)[C@H](F)C1CCN(C2CC2)CC1 307016019 QQVALEBTZLCAGC-SECBINFHSA-N 201.241 1.284 0 50 BDAA COCCCn1ccnc1-c1nccn1C 67974677 NTUVEHCDHQOENC-UHFFFAOYSA-N 220.276 1.320 0 50 BDAA COC(=O)CCn1ncc(Br)c1C 2537698 WFYKZGVNGJOIDJ-UHFFFAOYSA-N 247.092 1.517 0 50 BDAA O=C(CSc1cn[nH]n1)NCc1ccccc1 4386583 FSCJJIWFPFNYRR-UHFFFAOYSA-N 248.311 1.213 0 50 BDAA COC(=O)c1cn(CC2CC2)cc2c(O)nnc1-2 409415604 SEPFWCBIBSQIDA-UHFFFAOYSA-N 247.254 1.285 0 50 BDAA CCOC(=O)C(=O)c1ccc(OC)cc1OC 34348604 WCWOADUTYQMXEX-UHFFFAOYSA-N 238.239 1.450 0 50 BDAA Cc1cnccc1NCCNC(=O)[C@@H]1CCCO1 219340955 IKLKEABMVKRUKY-LBPRGKRZSA-N 249.314 1.097 0 50 BDAA Fc1cnc(N[C@H]2CCCSC2)nc1 158930717 KWZRZEPOJCTIQQ-QMMMGPOBSA-N 213.281 1.923 0 50 BDAA O=C(C(C1CC1)C1CC1)N1C[C@H](F)[C@H](F)C1 335354145 DBKSNQHRTOZVBY-AOOOYVTPSA-N 229.270 1.941 0 50 BDAA CCC(=O)c1cccc(NC(=O)[C@H](C)C(=O)O)c1 263547146 HUVZNFNTUIFDNV-QMMMGPOBSA-N 249.266 1.939 0 50 BDAA O=C(N[C@H]1CC12CCCCC2)c1cnns1 180691861 YRYZSNZBEJLJTI-VIFPVBQESA-N 237.328 1.991 0 50 BDAA OCc1ccnc(Br)c1F 95616310 PESRNDDYOHOPPV-UHFFFAOYSA-N 206.014 1.476 0 50 BDAA in-vitro COC(=O)C1=C[C@H]2C[C@H]1[C@]13[C@H]4C[C@H]5[C@H]([C@H]41)[C@@]523 257356813 KLKJAROTVCSAOC-WOGIMEARSA-N 214.264 1.618 0 50 BDAA COc1cc(C(F)(F)F)c(CO)cn1 148891890 DSKQAOFZLCKERI-UHFFFAOYSA-N 207.151 1.601 0 50 BDAA CC(C)C(=O)N1CCC[C@@H](Nc2cnccn2)C1 534586996 ZCFSTODKNHYPLB-LLVKDONJSA-N 248.330 1.536 0 50 BDAA CN(C)C/C=C/C(=O)NCc1cnc(C2CC2)o1 1875375708 MGBFDXKGVUBIPQ-ONEGZZNKSA-N 249.314 1.286 0 50 BDAA N[C@@H](C1CCC1)C1(O)CCSCC1 958527942 IWNNFBYJKOXQDA-VIFPVBQESA-N 201.335 1.372 0 50 BDAA COC(=O)c1ncc(Br)cc1O 72482098 YWBLMMBNZPYLTJ-UHFFFAOYSA-N 232.033 1.336 0 50 BDAA in-vitro CC[C@@H](CNc1n[nH]c([C@H]2CCOC2)n1)OC 1776006451 PVJXSCKDPNTWJY-IUCAKERBSA-N 240.307 1.146 0 50 BDAA COC[C@H]1CN(C(=O)c2ccoc2)C[C@H](C)O1 188467504 CWNAGMRIMDWYNU-GXSJLCMTSA-N 239.271 1.156 0 50 BDAA CC(C)(C)OC(=O)N1CCC[C@@H](CN)C1 4202454 WPWXYQIMXTUMJB-VIFPVBQESA-N 214.309 1.592 0 50 BDAA in-vitro COC(=O)C[C@H](CN)c1ccc(Cl)cc1 5510979 WWCYOWKGBSCUIA-SECBINFHSA-N 227.691 1.945 0 50 BDAA in-vitro CNC(=O)Cn1nc(C(F)F)c2c1CCC2 1875317165 QCSJOMCYIJWXPQ-UHFFFAOYSA-N 229.230 1.055 0 50 BDAA Cc1cccc(C[C@@H](C(=O)O)[C@H](C)C(=O)O)c1 5007698 INWOKZOLKGYIQG-GXSJLCMTSA-N 236.267 1.959 0 50 BDAA Fc1ccc(CN2C[C@@H]3C[C@H]2CN3)cc1 201266696 WOCPIKSQKAHVNP-RYUDHWBXSA-N 206.264 1.372 0 50 BDAA CN(CCn1cnc2ccccc21)[C@@H]1CCOC1 1857726796 CRAYLRGAQYVZTK-GFCCVEGCSA-N 245.326 1.757 0 50 BDAA Nc1ccc(N2CCCCC2)c2nonc12 816583 LTNPOSGMLWWFOH-UHFFFAOYSA-N 218.260 1.795 0 50 BDAA in-vitro COc1ccc(Cn2nccc2N)cc1 4487626 JEBIFRSQWFZFMT-UHFFFAOYSA-N 203.245 1.522 0 50 BDAA in-vitro CC(C)(C)OC(=O)N[C@@H]1CC2(CCC2)[C@H]1O 1857782899 ARLDCHVHNKSLRC-BDAKNGLRSA-N 227.304 1.815 0 50 BDAA c1ccc(CCCN2CCOCC2)cc1 23281472 LEIREMDVERZAKS-UHFFFAOYSA-N 205.301 1.951 0 50 BDAA CC(=O)N[C@@H](CC(=O)O)Cc1ccccc1 146497065 YJQIULUYMWBIQH-LLVKDONJSA-N 221.256 1.209 0 50 BDAA COCC1CCN(CCc2nccn2C)CC1 824372292 VMXMGDZDEXNMIA-UHFFFAOYSA-N 237.347 1.321 0 50 BDAA Clc1c[nH]ccc1=N[C@@]12CC[C@@H](C1)OC2 2325789423 PBDAJROVYZMCFL-KWQFWETISA-N 224.691 1.890 0 50 BDAA CN(C)CCn1c(N)nc2ccccc21 186860 ZILUPJDRTVRYTK-UHFFFAOYSA-N 204.277 1.180 0 50 BDAA O[C@H]1CCCN(CCc2ccccc2)C1 217856 JBVQWOPQNKMKGR-ZDUSSCGKSA-N 205.301 1.686 0 50 BDAA CN(C)CCC(=O)c1ccc2c(c1)OCO2 244015 PWBLOELLKGNDKI-UHFFFAOYSA-N 221.256 1.550 0 50 BDAA CCCc1cc(C(N)=O)c(NC(C)=O)s1 1055251 PBVVGHBRUOMYLW-UHFFFAOYSA-N 226.301 1.758 0 50 BDAA CCCCOC[C@H](O)CN1CCCCC1 1826830 VELFHCRDXQPIHM-GFCCVEGCSA-N 215.337 1.650 0 50 BDAA CCOC(=O)C[C@@]1(O)CCOC(C)(C)C1 3684120 XVUNXYZHZYCXHC-NSHDSACASA-N 216.277 1.260 0 50 BDAA biogenic COC(=O)C(C)(C)CN[C@H]1C[C@H](C)O[C@H](C)C1 248440402 JKVJXHWEGLAZAV-JGPRNRPPSA-N 243.347 1.731 0 50 BDAA CCOC(=O)[C@@H](CC(N)=O)c1ccccc1 22342938 UQIBBCBWYLPIIC-JTQLQIEISA-N 221.256 1.209 0 50 BDAA COCC1(C(=O)NCC[C@H]2CCOC2)CCC1 65526113 JZZOVEIRVWJGJN-NSHDSACASA-N 241.331 1.346 0 50 BDAA Cc1cc(N(C)CCO)nc(-c2cccnc2)n1 65495801 IFBDPWVNFWMXPW-UHFFFAOYSA-N 244.298 1.276 0 50 BDAA CO[C@H](C(=O)O)c1c(F)cccc1F 118702877 LNMBUPFZTHMYEN-QMMMGPOBSA-N 202.156 1.737 0 50 BDAA O=C(NC1CC(O)C1)OCc1ccccc1 67172999 BCFMGQOQYWGLIL-UHFFFAOYSA-N 221.256 1.436 0 50 BDAA O=C(O)CS[C@@H]1OC(=O)c2ccccc21 170625396 FSUXWGNJCBSLRF-JTQLQIEISA-N 224.237 1.673 0 50 BDAA CCC(CC)n1nc(NC(=O)CNC)cc1C 253426003 FJYUATACOUSSIC-UHFFFAOYSA-N 238.335 1.711 0 50 BDAA N[C@@H](Cc1c(F)ccc(F)c1Cl)C(=O)O 2528390 YJBUWXDINABXBB-ZETCQYMHSA-N 235.617 1.573 0 50 BDAA C[C@@H]1[C@H](C(=O)N2CC3(CC3)C2)C1(F)F 335391311 NGJWXLDZLUZVLW-RNFRBKRXSA-N 201.216 1.510 0 50 BDAA C[C@]1(F)CCCN(Cc2cnns2)C1 336266677 BNABGZBLXYPZKR-VIFPVBQESA-N 215.297 1.862 0 50 BDAA C[C@@H](C(=O)c1ccc2c(c1)OCO2)N(C)C 33961948 OSNIIMCBVLBNGS-QMMMGPOBSA-N 221.256 1.548 0 50 BDAA in-vitro C1C[C@H]2[C@@H](c3nc(C4CC4)no3)OC[C@H]2CO1 377803534 XOZUMBSKVKVSCB-BBBLOLIVSA-N 236.271 1.671 0 50 BDAA CNc1ncnc2sc(C(=O)O)c(C)c12 70007075 WHJOAYBSESCLDS-UHFFFAOYSA-N 223.257 1.740 0 50 BDAA C[C@H](N[C@H](CCO)C(C)(C)C)c1ncc[nH]1 286275146 VSTFQCZRKIMLIJ-VHSXEESVSA-N 225.336 1.857 0 50 BDAA CNC(=O)c1cc(F)cc(Br)c1 40107461 HPXPPMBGUNIXDQ-UHFFFAOYSA-N 232.052 1.948 0 50 BDAA C[C@H]1OCC[C@H]1NCc1ccc(C(=O)O)o1 134530057 MFGJRZLPOLIESK-VXNVDRBHSA-N 225.244 1.245 0 50 BDAA CCn1nncc1C(=O)N[C@H](C)C1CCCC1 294349523 PUWLROJYXZXVFT-SECBINFHSA-N 236.319 1.607 0 50 BDAA COC(=O)c1cc(F)cc(CN(C)C)c1 140195416 IPTRSHABQPISRP-UHFFFAOYSA-N 211.236 1.674 0 50 BDAA N[C@H]1[C@H]2CC[C@H]1N(Cc1ccccc1)C2 238855302 RLVKNSFGRHNZJI-XQQFMLRXSA-N 202.301 1.608 0 50 BDAA COC[C@H]1CCN(CCc2ccccn2)C1 244708210 KPMCCJPFLXSNGK-LBPRGKRZSA-N 220.316 1.592 0 50 BDAA COC(=O)C1=C[C@H]2C[C@H]1[C@@]13O[C@]21[C@H]1C=C[C@H]3C1 254700497 BZEWGLLZWGCJIE-FLQCMCKFSA-N 230.263 1.449 0 50 BDAA c1ccc2c(CN3C[C@H]4C[C@@H]3CO4)n[nH]c2c1 1875298673 JFRJRGRYKBBDOI-NXEZZACHSA-N 229.283 1.536 0 50 BDAA CC(=O)N1CCC[C@]12CCC[S@@](=N)(=O)C2 1875288885 IPUAWQTUPYFOPQ-MEBBXXQBSA-N 230.333 1.208 0 50 BDAA CCN(C)C(=O)c1n[nH]c2c1C[C@H](C)O[C@@H]2C 1875393561 OSKIVKHIEVKKED-JGVFFNPUSA-N 237.303 1.524 0 50 BDAA O=C(NCC1CC1)[C@H]1CC[C@H](c2nc[nH]n2)CC1 1875323527 KVFCOFFHYRSRHT-XYPYZODXSA-N 248.330 1.605 0 50 BDAA C=CC(=O)N[C@H](c1nnc2n1CCC2)C(C)C 1875365966 CAFNCXJYHFIGMV-NSHDSACASA-N 234.303 1.224 0 50 BDAA C=CC(=O)NCc1nc(C2CC2)oc1C 1875366615 WHFVZHZYZBLZBE-UHFFFAOYSA-N 206.245 1.663 0 50 BDAA C[C@@H](NS(=O)(=O)N(C)C)[C@H]1C[C@H]2CC[C@H]1C2 244337110 XRISHERXSJFUAE-VPOLOUISSA-N 246.376 1.207 0 50 BDAA CC(C)N1C[C@@H](OC(C)(C)C)C[C@H]1C(=O)O 44137670 VZEYXTGROKSICK-UWVGGRQHSA-N 229.320 1.737 0 50 BDAA in-vitro CN1CCC[C@@H]1[C@H]1CCCN1C(=O)C1CCC1 248147748 SLQPWQCNZATHKA-CHWSQXEVSA-N 236.359 1.872 0 50 BDAA COc1cc2c(cc1N)N(C(C)=O)CC2 82378960 QIRVVAXQAJLVHQ-UHFFFAOYSA-N 206.245 1.186 0 50 BDAA in-vitro COC(=O)[C@@H](Sc1cnn[nH]1)C(C)(C)C 408522100 CZIIVCWHZTTXJR-SSDOTTSWSA-N 229.305 1.485 0 50 BDAA O=c1cccc(-c2nc(-c3ccco3)no2)[nH]1 225405781 GTVSEWMPENKTRA-UHFFFAOYSA-N 229.195 1.685 0 50 BDAA Cc1cc(C(=O)N[C@H](C)C2(CO)CC2)ns1 585113595 JWOCGTUTUBJBEZ-MRVPVSSYSA-N 240.328 1.342 0 50 BDAA NC(=O)c1ccc(C(=O)Nc2ccccn2)s1 195245497 RAGPZCFCXVEGHL-UHFFFAOYSA-N 247.279 1.494 0 50 BDAA C=CC(=O)N[C@H](C1CC1)[C@H]1CCCCO1 820437005 YDDGGFHGISDZPX-ZYHUDNBSSA-N 209.289 1.636 0 50 BDAA C[C@@H](O)Cn1ccnc1-c1cccc(O)c1 1875250184 DRSWXLUKBGWOGP-SECBINFHSA-N 218.256 1.637 0 50 BDAA Cc1cc(NC(=O)c2ccccc2O)no1 392093 DPTFDFCGVMNTCV-UHFFFAOYSA-N 218.212 1.941 0 50 BDAA C[C@H]1CCCN(C(=O)C2CCNCC2)C1 4592773 ICQRQVGOGYEPCC-JTQLQIEISA-N 210.321 1.245 0 50 BDAA in-vitro Oc1cncc(I)c1 14400981 DSEJPUFYKFQODK-UHFFFAOYSA-N 220.997 1.392 0 50 BDAA in-vitro C[C@@H]1C(=O)N(Cc2ccncc2)C(=O)N[C@@H]1C 1615545849 KLFVQKUKXYMAQF-DTWKUNHWSA-N 233.271 1.158 0 50 BDAA CC(C)(C)OC(=O)N1CC2(C[C@@H](O)CS2)C1 258329444 AODXOUPGRJCVQY-MRVPVSSYSA-N 245.344 1.474 0 50 BDAA in-vitro F[C@H]1CCCC[C@@H]1NCc1csnn1 1615827854 PVNAAWVTFOQLMA-IUCAKERBSA-N 215.297 1.908 0 50 BDAA COc1ccc(I)cn1 12359614 NTXRNCUPGYOZCN-UHFFFAOYSA-N 235.024 1.695 0 50 BDAA in-vitro Cn1c(=O)[nH]c2ccc(Br)cc21 15019434 WQXHBMNNVRGWHF-UHFFFAOYSA-N 227.061 1.629 0 50 BDAA CN1CCC(NC(=O)Cc2cccs2)CC1 16605065 JPWULQSJJXFXGU-UHFFFAOYSA-N 238.356 1.501 0 50 BDAA CN(C)C1CCN(c2ccc(F)cn2)CC1 169725461 MWRAGDWSIMFBOG-UHFFFAOYSA-N 223.295 1.751 0 50 BDAA O=C(CN1Cc2ccccc2C1)N[C@H]1C=CCC1 1857693389 VEDIUNGRINCQHD-AWEZNQCLSA-N 242.322 1.837 0 50 BDAA CCN(CC)C(=O)[C@H](F)C(F)(F)F 2539798 RQUXJBKONYSFAU-YFKPBYRVSA-N 201.163 1.755 0 50 BDAA in-vitro O=C1NC(=O)[C@@](c2ccccc2)(C2CCC2)N1 129251 YFMSPNSDLBGLRF-CYBMUJFWSA-N 230.267 1.521 0 50 BDAA in-vitro C[C@H]1CO[C@H](c2ccc3c(c2)OCO3)O1 1598936 HXNSADTWQWLFCB-CPCISQLKSA-N 208.213 1.849 0 50 BDAA in-vitro CC(C)(C)OC(=O)N[C@@H]1CC[C@@H](C(=O)O)OC1 34564884 NROSRTMHTJHLLE-SFYZADRCSA-N 245.275 1.143 0 50 BDAA in-vitro COc1ccc(CCC(=O)N2CCOCC2)cc1 6128048 JCYLQVDGDCFVDZ-UHFFFAOYSA-N 249.310 1.487 0 50 BDAA O=C1[C@@H]2CCCC[C@H]2C(=O)N1Cc1cccnc1 100629656 VEKMDRIHARMYJC-VXGBXAGGSA-N 244.294 1.757 0 50 BDAA O=C(Nc1ccc2[nH]ncc2c1)C1CCOCC1 145226227 SOQGENBMROBPAW-UHFFFAOYSA-N 245.282 1.928 0 50 BDAA c1ccc2c(c1)CC[C@H](NCCn1ccnn1)C2 123683117 SNDJSRBKNOXQRL-AWEZNQCLSA-N 242.326 1.425 0 50 BDAA Cc1nnc(CN2C(=O)CC(C)(C)C2=O)s1 271483377 JZCZBNOBCDVCKH-UHFFFAOYSA-N 239.300 1.132 0 50 BDAA CN1C[C@H](N[C@@H]2CCCC2(C)C)CC1=O 308801580 DUIRBVFYVBFLKD-NXEZZACHSA-N 210.321 1.385 0 50 BDAA OC[C@@H]1COCCN(c2nc3ccccc3o2)C1 77297741 NBIBQXVPTZKRND-SNVBAGLBSA-N 248.282 1.273 0 50 BDAA CCNC(=O)c1c(Br)n[nH]c1C 929162309 KHRHONFFEVRFCC-UHFFFAOYSA-N 232.081 1.230 0 50 BDAA CC(C)(C)C(=O)Nc1nc(-c2ccncc2)n[nH]1 12381311 VHKQYCBLTLJSHR-UHFFFAOYSA-N 245.286 1.851 0 50 BDAA COc1ccc(OC[C@H](O)CNC(C)C)cc1 73746 MROZGJJLUZDWPG-LLVKDONJSA-N 239.315 1.433 0 50 BDAA COC(=O)[C@]1(C)CC[C@H](C(=O)O)C1(C)C 160441 CNHMFZIFLREWPF-HQJQHLMTSA-N 214.261 1.687 0 50 BDAA biogenic O=C(Nc1nncs1)c1ccc(F)cc1 280934 XZVCYNGKJYPEGW-UHFFFAOYSA-N 223.232 1.930 0 50 BDAA Cc1cc2c(cc1Br)C(=O)C(=O)N2 2525577 OMOFYMXAJLMJLV-UHFFFAOYSA-N 240.056 1.892 0 50 BDAA C[C@H](CNC(=O)C(C)(C)C)NC(=O)C(C)(C)C 2754585 YBORZPIWPWYYLK-SECBINFHSA-N 242.363 1.700 0 50 BDAA CO[C@H]1CC[C@H](NC(=O)c2nccn2C)CC1 2356155545 HVKWBBCRXNZUNS-MGCOHNPYSA-N 237.303 1.108 0 50 BDAA COc1cc2c(cc1OC)[C@H](C)NCC2 3900766 HMYJLVDKPJHJCF-QMMMGPOBSA-N 207.273 1.911 0 50 BDAA biogenic,in-vitro Cc1ccc(C)c(N2C[C@H](C(=O)O)CC2=O)c1 4724360 DCROVTQLKXLIHL-SNVBAGLBSA-N 233.267 1.741 0 50 BDAA COc1cccc(C=O)c1O[C@@H](C)C(=O)O 6007557 DXXCAUDRFSLKGO-ZETCQYMHSA-N 224.212 1.360 0 50 BDAA O=C(O)[C@H]1CCCN(C(=O)C2CCCCC2)C1 6613421 HJDFYTDQOVVXPO-NSHDSACASA-N 239.315 1.890 0 50 BDAA CC[C@@H](Nc1cccc(OC)c1)C(=O)O 8702739 NSMXPZXYOOPULG-SNVBAGLBSA-N 209.245 1.970 0 50 BDAA CCc1cc(NC(=O)c2cccnc2)n(C)n1 116081419 QPZJNRAEOOPXTB-UHFFFAOYSA-N 230.271 1.630 0 50 BDAA CC1=NN(C)C(=O)[C@@H]1C(=O)c1ccc(C)cc1 100733916 QRYRQSXOTQQNTN-NSHDSACASA-N 230.267 1.642 0 50 BDAA c1cncc(CN[C@H]2CN3CCC2CC3)c1 23094272 XZATXEKZESYHKS-ZDUSSCGKSA-N 217.316 1.265 0 50 BDAA Cn1nc(C(F)(F)F)c(Br)c1N 71792222 QUDKLFPQIWLKEQ-UHFFFAOYSA-N 244.014 1.784 0 50 BDAA CNC(=O)C[C@H](C)N(C)CC1CCCC1 65375537 GEMNLOOISZSVIN-JTQLQIEISA-N 212.337 1.633 0 50 BDAA Cc1cc(Br)cnc1CN 66322847 TVNJSNPCLGHQHL-UHFFFAOYSA-N 201.067 1.611 0 50 BDAA in-vitro CC(C)C[C@](C)(CN)NC(=O)c1cccnc1 122078893 ZUGNGRZGCGOYCJ-CYBMUJFWSA-N 235.331 1.575 0 50 BDAA FC(F)(F)c1nnc2ccc(NC3CC3)nn12 20722852 CEGMCJGEMHCRCX-UHFFFAOYSA-N 243.192 1.717 0 50 BDAA C[C@@H](C(=O)O)C(=O)N[C@H]1CC[C@H](C)CC1 253235746 MWCHSSUSTVKSRA-IWSPIJDZSA-N 213.277 1.402 0 50 BDAA O=c1cnc2cc(Br)ccc2[nH]1 39268601 BDBWPIXISLYKEG-UHFFFAOYSA-N 225.045 1.686 0 50 BDAA in-vitro CC[C@@H](C)[C@H](OC)C(=O)Nc1cn[nH]c1 331040184 PZWZGWMEFZEOGV-APPZFPTMSA-N 211.265 1.409 0 50 BDAA COc1ccc(-c2nsc(=O)o2)cc1 335113 SSQZETVFNJLZAA-UHFFFAOYSA-N 209.226 1.772 0 50 BDAA Cc1cccc(CC(=O)N2CCOCC2)c1 6742135 BWHWWICEXYSMAY-UHFFFAOYSA-N 219.284 1.396 0 50 BDAA C=CC(=O)N1CCOCC2(CCCC2)C1 863970424 JLMBCRWCFSLURH-UHFFFAOYSA-N 209.289 1.592 0 50 BDAA C[C@@H]1CN(C(=O)c2cnccc2N)CC(C)(C)O1 127470673 ULXTXTNJHNTJLW-SECBINFHSA-N 249.314 1.303 0 50 BDAA CN1CC[C@H](Sc2ncccc2F)C1=O 336265802 VDCMSWXXTYXOAJ-QMMMGPOBSA-N 226.276 1.544 0 50 BDAA CC(C)[C@@H]1CCN1C(=O)c1ccc(C(N)=O)cc1 336587675 PUBMJDKDUKEUMA-LBPRGKRZSA-N 246.310 1.656 0 50 BDAA C[C@H]1CN(C(=O)CCc2ccccn2)C[C@@H](C)N1 132724401 QRBQNBVRCZQKAP-TXEJJXNPSA-N 247.342 1.223 0 50 BDAA CC[C@H](N=c1ccc2nncn2[nH]1)[C@@H]1CC1(C)C 418980574 AIIFRICSERRZBD-UWVGGRQHSA-N 245.330 1.783 0 50 BDAA O=C(c1ccncc1Cl)N1CC[C@@H](CO)C1 85704563 BAQORZOPEULKEU-MRVPVSSYSA-N 240.690 1.189 0 50 BDAA O[C@@H]1[C@H](O)CC23CC=CCC12CC=CC3 45027896 JHIXXCHDUJOBKI-OKZRHMCRSA-N 206.285 1.785 0 50 BDAA C[C@H](C(=O)N[C@H]1c2ccccc2C[C@@H]1O)C1CC1 161943923 KVORWKHMNAELGN-HERUPUMHSA-N 245.322 1.807 0 50 BDAA Cc1c(CN2C[C@@H](N)[C@H](O)C2)oc2ccccc12 426647878 FFYHSHIZIZPRJP-VXGBXAGGSA-N 246.310 1.245 0 50 BDAA Nc1c(CC(=O)O)ccnc1C(F)(F)F 238662049 CUXBWTSKNSJLOD-UHFFFAOYSA-N 220.150 1.310 0 50 BDAA COC(=O)[C@H](O)c1ccc(F)c(Cl)c1F 258175469 FDLDJKDBVQBKKA-MRVPVSSYSA-N 236.601 1.825 0 50 BDAA CNCC1CCN(c2noc(C(C)C)n2)CC1 534649873 OOIBBCWJMFXXHO-UHFFFAOYSA-N 238.335 1.629 0 50 BDAA O=C(O)c1ncc(F)cc1OC(F)F 263624752 TXDALGBGQQRUMN-UHFFFAOYSA-N 207.107 1.520 0 50 BDAA Cc1c(F)cccc1-c1nccn1CCO 1940195055 BFZVPRITPHPOIG-UHFFFAOYSA-N 220.247 1.990 0 50 BDAA Cc1cnccc1C(=O)N(C)CCn1ccnc1 823640438 DHEMBLWIDOCWRX-UHFFFAOYSA-N 244.298 1.359 0 50 BDAA O=Cc1cc(-c2cnc(C(=O)O)nc2)cs1 675070192 RBYANPKFPPRRLZ-UHFFFAOYSA-N 234.236 1.716 0 50 BDAA CSC[C@H](C)c1nc(-c2cnn[nH]2)no1 685943016 ALLPNPNKDWLKOJ-YFKPBYRVSA-N 225.277 1.321 0 50 BDAA O=C(N1CCCCCC1)N1CCN[C@@H](CF)C1 1875309890 SXARZMUJLCFIIJ-NSHDSACASA-N 243.326 1.226 0 50 BDAA O=C(N[C@H]1C[C@@H](C(=O)O)C1)[C@@H]1C[C@@H]2CC[C@@H]21 1875312867 DHNZTRUAKZFQCD-GENCIFFESA-N 223.272 1.012 0 50 BDAA COC(=O)N1CCN(c2ccccc2C)CC1 16604510 WROUQPQKVQGSDJ-UHFFFAOYSA-N 234.299 1.883 0 50 BDAA C[C@H]1CN(C(=O)CN2CCCC[C@H]2C)CCO1 249216081 DZAPCBAKEAJGQU-NEPJUHHUSA-N 240.347 1.108 0 50 BDAA COc1ccccc1C[C@@H](C)N(C)CC(=O)O 86725856 MKEPRRYIAXHMPC-SNVBAGLBSA-N 237.299 1.643 0 50 BDAA O=C(C[C@H]1CCCO1)NCC(F)(F)C(F)F 170611660 BWTUOLSBICOZOH-ZCFIWIBFSA-N 243.200 1.572 0 50 BDAA CCOC(=O)c1cnc2c(N)cccc2c1 91692883 FLYPPJMEMJHTTQ-UHFFFAOYSA-N 216.240 1.994 0 50 BDAA in-vitro CO[C@H](C)[C@H](C)NC(=O)N1CCO[C@H](C)[C@H]1C 188793806 BCKMPBDTOBDASK-LNFKQOIKSA-N 244.335 1.229 0 50 BDAA C=CC(=O)N[C@H]1CCN(c2ccccc2)C1=O 791357537 CXTNZZWHYUVHDT-NSHDSACASA-N 230.267 1.094 0 50 BDAA Cc1nc[nH]c1CC(=O)N1CC=C[C@H]1C(C)C 1857684494 PYWFSIQZRLIHFZ-LBPRGKRZSA-N 233.315 1.684 0 50 BDAA Cc1cccc(-c2nccn2[C@@H]2CCNC2=O)n1 1875244918 AIQMPRTWGDEPLA-LLVKDONJSA-N 242.282 1.315 0 50 BDAA COC(=O)C1CC(I)C1 218817371 WBLNBSDMAHEUBA-UHFFFAOYSA-N 240.040 1.373 0 50 BDAA O=S1(=O)CCC[C@H](O)c2ccccc21 5732404 FSEYHWQLJZBUCB-VIFPVBQESA-N 212.270 1.288 0 50 BDAA in-vitro CO[C@H]1C[C@@H](C(=O)Nc2cncc(C)c2)N(C)C1 330550776 BGJSCHLBQIDBRC-RYUDHWBXSA-N 249.314 1.048 0 50 BDAA Cc1[nH]nc2c1CCCN2Cc1ccno1 934305763 FZYQCENQIXGXGX-UHFFFAOYSA-N 218.260 1.659 0 50 BDAA Cc1cc(C)nc(CCNC(=O)c2ccco2)n1 20538346 YOEUCWFIHFLUSL-UHFFFAOYSA-N 245.282 1.659 0 50 BDAA COc1c(O)c(C(C)=O)c(OC)c2c1OCC2 17313659 ASFNOAURGZPDFP-UHFFFAOYSA-N 238.239 1.547 0 50 BDAA CN1CCN([C@@H](C(=O)O)c2ccccc2)CC1 19850710 OQZOPIFSTNJPIM-GFCCVEGCSA-N 234.299 1.060 0 50 BDAA S=C(NC[C@@H]1CCCO1)NC1CCCC1 469287 OUWNMUDSNPSYCM-JTQLQIEISA-N 228.361 1.572 0 50 BDAA CCC(=O)Nc1ccccc1C(=O)C(=O)O 1769934 XDZDGUFFZKSXRH-UHFFFAOYSA-N 221.212 1.302 0 50 BDAA in-vitro Cc1ncccc1NC(=O)CNC[C@@H]1CCCO1 237619891 WNACTHNMRGUSCE-NSHDSACASA-N 249.314 1.097 0 50 BDAA CCCO[C@H]1CCCN(C2CCN(C)CC2)C1 32582157 UHHYTTJLBAYFIX-AWEZNQCLSA-N 240.391 1.972 0 50 BDAA CCOC(=O)[C@H]1CNC(=O)C[C@H]1c1ccccc1 71774357 MGOQWXRDOPDWTL-RYUDHWBXSA-N 247.294 1.469 0 50 BDAA CC(C)[C@@]1(C)C[C@@H]1NC(=O)c1cccc(O)n1 333692472 CSQTWDXFRHEJCG-GXFFZTMASA-N 234.299 1.952 0 50 BDAA CC(C)OCCCNc1ncc(C#N)cc1N 383236927 AYLVTUCMMCHAKL-UHFFFAOYSA-N 234.303 1.762 0 50 BDAA O=C(NOCc1ccccc1)[C@@H]1[C@H]2CCCO[C@H]21 780328410 IOEDMXMECFMIFD-JHJVBQTASA-N 247.294 1.659 0 50 BDAA CCOC(=O)/C=C(\C)NC(=O)c1ccncc1 4100500 QDOWCZACUYOHOL-CMDGGOBGSA-N 234.255 1.278 0 50 BDAA COC(=O)c1ccc(-n2cccc2)cc1O 170390 FOBLNLGBEWRJLG-UHFFFAOYSA-N 217.224 1.970 0 50 BDAA in-vitro O=S(=O)(c1ccccc1)N1CCCCC1 209853 VRYWBMTXKFQBCA-UHFFFAOYSA-N 225.313 1.861 0 50 BDAA C=CC(=O)Nc1ccc(OC)cc1OC 454700 HBRTUGSWJCAKRP-UHFFFAOYSA-N 207.229 1.828 0 50 BDAA Nc1nnc([C@H]2CCCC[C@@H]2C(=O)O)s1 618755 OCGXJHZVJKDUMY-WDSKDSINSA-N 227.289 1.479 0 50 BDAA COC(=O)N[C@H](O)C(Cl)(Cl)Cl 1462722 CIJJPLRKKROSSY-UWTATZPHSA-N 222.455 1.031 0 50 BDAA O=C(O)CCCCC[C@H]1CCNC(=O)N1 2485287 QYIKHFHOTWVFHY-QMMMGPOBSA-N 214.265 1.093 0 50 BDAA O=c1[nH]c2ccc(OC(F)(F)F)cc2[nH]1 2547620 MTWMCTUKHLUSMN-UHFFFAOYSA-N 218.134 1.755 0 50 BDAA Cc1ccc(SCCNS(C)(=O)=O)cc1 2948186 UAQTUXUQFSJGKZ-UHFFFAOYSA-N 245.369 1.636 0 50 BDAA CC(C)Oc1cccc(C(=O)N2CCOCC2)c1 6703893 LFKRZIKPNGSZFK-UHFFFAOYSA-N 249.310 1.946 0 50 BDAA Cc1ccccc1CC(=O)NC1=NCCS1 6725822 LNYFJJPECSBHGE-UHFFFAOYSA-N 234.324 1.757 0 50 BDAA C[C@H](O)CC(O)(C(F)(F)F)C(F)(F)F 1637011 QAJCOMPEAMJMEB-VKHMYHEASA-N 226.116 1.613 0 50 BDAA CC(C)(C)C[C@H](O)CNc1ncnc2nc[nH]c12 227356803 HHHIJWGTUHZZMS-QMMMGPOBSA-N 249.318 1.562 0 50 BDAA COc1ccccc1[C@@H]1N[C@@H](C(=O)O)CS1 4291753 LEVUYFUCJRHCNR-PSASIEDQSA-N 239.296 1.483 0 50 BDAA CCOc1cccc(OCCNCCN)c1 20118184 KIHOVXJCBOPRKV-UHFFFAOYSA-N 224.304 1.012 0 50 BDAA O=C(O)C[C@H](Nc1cccc(Cl)c1)C(=O)O 212991743 SMPJOKCQDOLKJJ-QMMMGPOBSA-N 243.646 1.680 0 50 BDAA CCCCOc1nc2nc(OC)nc-2c(N)[nH]1 114101099 SHKVHAAEKHGXSM-UHFFFAOYSA-N 237.263 1.074 0 50 BDAA CCCc1nc(C)c(CN[C@H](C)CO)s1 65532750 HLOOLNGUDSNXMK-MRVPVSSYSA-N 228.361 1.874 0 50 BDAA CCOC(=O)c1cn[nH]c1Br 72190593 HMONTLMXUZERMC-UHFFFAOYSA-N 219.038 1.349 0 50 BDAA in-vitro NNC(=S)Nc1c(F)cccc1Cl 67800201 ITVRNBJQCFTFCI-UHFFFAOYSA-N 219.672 1.639 0 50 BDAA COC(=O)C1=C(C)NC(=O)C[C@@H]1c1ccccc1 81277 HDIJQUVQZCXAKF-LLVKDONJSA-N 245.278 1.737 0 50 BDAA biogenic CCc1nc(CCC(=O)O)n(-c2ccccc2)n1 34927225 SWCXTICVPLGHBY-UHFFFAOYSA-N 245.282 1.847 0 50 BDAA CCn1cc2nnn(C3CCCCC3)c(=O)c2n1 2732420 IRZONXLKFONSGI-UHFFFAOYSA-N 247.302 1.513 0 50 BDAA Cc1ccc(C(=O)N2CC(C(=O)O)C2)cc1 4110250 ILIKRFYAMVZWMT-UHFFFAOYSA-N 219.240 1.152 0 50 BDAA Cc1nn2c(=O)c3ccccc3nc2s1 6817030 IKPDGZATQZZWTJ-UHFFFAOYSA-N 217.253 1.613 0 50 BDAA Cc1cc(C)c2ncn(CC[C@H](C)O)c(=O)c2c1 32587324 RPJHXSNACAVTAQ-NSHDSACASA-N 246.310 1.784 0 50 BDAA Cn1ccc(CN2CCCO[C@@H](CF)C2)c1 335639401 LOQOVJFONICAQM-LBPRGKRZSA-N 226.295 1.586 0 50 BDAA CC(C)(C)[C@@H](O)C[C@H](CO)Nc1cnccn1 286579391 WFDUEYAZQHNCNC-ZJUUUORDSA-N 239.319 1.047 0 50 BDAA CC(C)c1ncc(CN2CCNC[C@@H]2C)cn1 426517527 CIYVRFDHTGAKFZ-NSHDSACASA-N 234.347 1.394 0 50 BDAA C[C@@H]1CO[C@@H](c2ccccc2)CN1CC(=O)O 265289676 ZDAVURGEUUEMDE-ZYHUDNBSSA-N 235.283 1.533 0 50 BDAA CC/C(C)=C/C(=O)NC[C@@H]1CCCOC1 294313053 DJILVDANRYWMSP-HUYFXPKMSA-N 211.305 1.886 0 50 BDAA CCOC(=O)NCCCCNC(C)C 96027374 HRYLWRSDFJODIJ-UHFFFAOYSA-N 202.298 1.511 0 50 BDAA CSCCc1nc([C@H]2CCOC2)no1 96160702 VDXNTHQFEMFKMR-ZETCQYMHSA-N 214.290 1.479 0 50 BDAA O=c1[nH]c2nc(Br)ccc2o1 95829891 XTXLTXLTOKGVKG-UHFFFAOYSA-N 215.006 1.279 0 50 BDAA COC(=O)[C@@H]1[C@H](O)[C@]2(C)CC[C@H]1C2(C)C 242649066 RTJAYDJSTWFECB-ARHDFHRDSA-N 212.289 1.593 0 50 BDAA O=C(NCc1ccc(F)c(F)c1)N1CCC1 299231222 KWDHHSBLNIPDDP-UHFFFAOYSA-N 226.226 1.880 0 50 BDAA CC[C@H](C)N(CCO)C(=O)N[C@H](CC)COC 585137428 YDMNCVNECJZGAZ-WDEREUQCSA-N 246.351 1.214 0 50 BDAA O=C(NCCN1CCOCC1)C1CCCCC1 19952873 GMJLDCGDRYSUMM-UHFFFAOYSA-N 240.347 1.015 0 50 BDAA C=CC(=O)N[C@H](CO)c1cccc(OC)c1 1776003542 WTZHEEPXBIYMCT-LLVKDONJSA-N 221.256 1.031 0 50 BDAA C=CC(=O)NCc1nccn1-c1ccccc1 1335860310 MVPWVBUHEIEGTO-UHFFFAOYSA-N 227.267 1.675 0 50 BDAA O=C(O)c1c(Br)ccc2c1OCO2 39240410 HDNXEXSQANVCKC-UHFFFAOYSA-N 245.028 1.876 0 50 BDAA in-vitro CC1(C)[C@H](O)C[C@H]1Nc1ncc(Cl)cn1 168311012 LOSYENCFLRNVKQ-HTQZYQBOSA-N 227.695 1.701 0 50 BDAA Cc1cnc(NC(=O)[C@H]2CCCO[C@@H]2C)[nH]1 276828038 PDTMONXCUJEUOE-BDAKNGLRSA-N 223.276 1.472 0 50 BDAA COc1cc(F)cc(F)c1[C@H]1CNCCO1 216577608 JAJQLQWNUHJIHF-SNVBAGLBSA-N 229.226 1.634 0 50 BDAA C[C@H](CCn1cncn1)Nc1cccc(CO)c1 170608711 JFPRVOBDXCFTEL-LLVKDONJSA-N 246.314 1.661 0 50 BDAA C[C@H](Cc1ccccc1F)NCC(F)(F)CO 188477909 LDIZREXXMRGWTA-SECBINFHSA-N 247.260 1.974 0 50 BDAA Cc1cc(N(C)Cc2ncc[nH]2)ncn1 577929288 MLCSBKHBCOLFHH-UHFFFAOYSA-N 203.249 1.145 0 50 BDAA C=CC(=O)N[C@@H]1[C@@H]2[C@@H]3[C@@H]4C[C@H]5[C@H]3C[C@H]2[C@@H]5[C@H]41 585091380 DRVXMZVQUHXVOU-BTCTZBPRSA-N 215.296 1.435 0 50 BDAA C=CC(=O)NCC(C)(C)N1CCCCC1 1335860086 JIWXMNIPXRFWKI-UHFFFAOYSA-N 210.321 1.553 0 50 BDAA CS(=O)(=O)CC1(O)C2CC3CC(C2)CC1C3 906014982 XKWKSJMDDJTZFM-UHFFFAOYSA-N 244.356 1.218 0 50 BDAA CC(C)Cc1cc(C(=O)Nc2nccn2C)no1 1529187280 QWNYINWXMSHVAO-UHFFFAOYSA-N 248.286 1.859 0 50 BDAA OC[C@@H]1CCCN1Cc1cccc(F)c1 182783 COTCEDSHEHERBD-LBPRGKRZSA-N 209.264 1.782 0 50 BDAA in-vitro COc1ccc(OC)c(-c2nnc(N)s2)c1 2454972 XYTWIGZBIMXQOD-UHFFFAOYSA-N 237.284 1.805 0 50 BDAA in-vitro Cc1cc[nH]c1C(=O)N1CCO[C@H](CF)C1 335225149 WQVZWCJAGRWSKW-SECBINFHSA-N 226.251 1.134 0 50 BDAA Cc1cncc(N2CCC[C@H](C(=O)O)C2)n1 12370614 TTWSTFTZNIMXTA-VIFPVBQESA-N 221.260 1.086 0 50 BDAA in-vitro N[C@@H](CO)c1ccc(Br)cc1 12404599 KTNHFPRYCCCOQV-QMMMGPOBSA-N 216.078 1.441 0 50 BDAA in-vitro C[C@H]1CN([C@H]([C@@H](C)N)C(F)(F)F)C[C@@H](C)O1 133202773 TZMCARCFSUVHAG-BZNPZCIMSA-N 240.269 1.374 0 50 BDAA in-vitro CCOC(=O)c1oc(N)nc1C(F)(F)F 30678036 MWTKTJSKHCDMOW-UHFFFAOYSA-N 224.138 1.452 0 50 BDAA in-vitro N[C@@H](C(=O)O)c1cccc(C(F)(F)F)c1 4204160 SRHNOGZIXICHOU-SSDOTTSWSA-N 219.162 1.790 0 50 BDAA biogenic,in-vitro c1ccc(CCCN2CCCNCC2)cc1 23093602 QUITYRPYRQXLRN-UHFFFAOYSA-N 218.344 1.915 0 50 BDAA in-vitro C[C@@H](Oc1ccccc1)C(=O)N1CCOCC1 5531759 ZNRRHVBKCRETTH-LLVKDONJSA-N 235.283 1.313 0 50 BDAA N=[S@]1(=O)CCN[C@H](c2ccccc2)CC1 1857780511 LZEZBLOPHNDGPJ-XHDPSFHLSA-N 224.329 1.768 0 50 BDAA CC(C)(C)OC(=O)NC12CCC(CC1)NC2 1857778818 GMHDJPGDRMZLRO-UHFFFAOYSA-N 226.320 1.796 0 50 BDAA C[C@@H](NC(=O)c1ccccc1)[C@@H]1CCCO1 6729589 YASBDOYYGZEVOL-PWSUYJOCSA-N 219.284 1.984 0 50 BDAA CC1=CCC[C@H](C)[C@@H]1CNCc1ncnn1C 152611481 OWMKWDJAEDGDTD-NWDGAFQWSA-N 234.347 1.897 0 50 BDAA Cc1cc(CN(C)Cc2nncn2C)ccn1 527539038 IGCQOAHDUBPTKZ-UHFFFAOYSA-N 231.303 1.151 0 50 BDAA NCc1ccc(COc2nccc(N)n2)cc1 118682368 ZDQQJAOFCGIVMZ-UHFFFAOYSA-N 230.271 1.097 0 50 BDAA O=C1C=C(N2CCOCC2)C2(CCCCC2)O1 50688 TYFFWDCPYONLCC-UHFFFAOYSA-N 237.299 1.462 0 50 BDAA c1ccc2nc(NC[C@@H]3CNCCO3)cnc2c1 134265143 PQJMDIVOYGFLSB-JTQLQIEISA-N 244.298 1.030 0 50 BDAA Cc1cc(C)c(NS(C)(=O)=O)c(C)c1 441737 MAJBZAHCSZMWHW-UHFFFAOYSA-N 213.302 1.983 0 50 BDAA C[C@@H](C(=O)c1ccccc1)S(=O)(=O)O 1711564 ZNRMUPFAFZPMDW-ZETCQYMHSA-N 214.242 1.146 0 50 BDAA O=C1NC(=O)/C(=C\c2ccccc2O)S1 1865377 IZVVCHFDGJEVTB-VMPITWQZSA-N 221.237 1.716 0 50 BDAA OCCCNCc1cccn1-c1ccccc1 2075306 AZNVBSYYLBGZME-UHFFFAOYSA-N 230.311 1.949 0 50 BDAA CN(C)CCCNC[C@H](O)c1ccccc1 2295536 AHAMEVHMSNMAHB-ZDUSSCGKSA-N 222.332 1.261 0 50 BDAA C[C@@H](Cc1ccccc1)N/C=C1/CC(=O)NC1=O 2296850 AWIISZGNLGRGGZ-JMZICWNOSA-N 244.294 1.138 0 50 BDAA CC(C)NC(=O)CCCC(=O)NC(C)C 2744800 SKQNLRDCIVMTDF-UHFFFAOYSA-N 214.309 1.206 0 50 BDAA COC(=O)[C@@]12C[C@H]3C[C@@H](C1)C(=O)[C@H](C3)C2 102235674 DUPFRYAOGHZOCO-KYUYVKOESA-N 208.257 1.555 0 50 BDAA Cc1[nH]c2c(Br)cnn2c(=O)c1C 100191018 UFEZWQSYOMDQQX-UHFFFAOYSA-N 242.076 1.402 0 50 BDAA CCOC(=O)CN1C(=O)CCc2ccccc21 20431299 SRNLYJMYWJNXNE-UHFFFAOYSA-N 233.267 1.529 0 50 BDAA COc1ccc(OC(C)=O)cc1C(C)=O 28631026 VUBNIUPMQRFVNM-UHFFFAOYSA-N 208.213 1.823 0 50 BDAA Cc1ccccc1C(=O)c1c[nH]c(C(N)=O)c1 1403995 SUBGZYGBXMABPG-UHFFFAOYSA-N 228.251 1.653 0 50 BDAA CN(C)C[C@H](O)[C@@H]1CCOC(C)(C)C1 4697678 JIWIONXENNGZDF-ZJUUUORDSA-N 201.310 1.114 0 50 BDAA biogenic C[C@H](NC(=O)c1cnn(C)c1)C(C)(F)F 335470794 MEDHEBCHWYEVMT-LURJTMIESA-N 217.219 1.194 0 50 BDAA CCCC(=O)N1CCOCC(F)(F)C1 335985727 LSCXSSSOALBAJV-UHFFFAOYSA-N 207.220 1.281 0 50 BDAA CC(C)(C)[C@H](O)C[C@@H](CO)Nc1cnccn1 286579388 WFDUEYAZQHNCNC-VHSXEESVSA-N 239.319 1.047 0 50 BDAA CC(C)(C)OC(=O)N1CCC[C@](F)(C(=O)O)C1 79033328 BUOPUFGUVSXFRG-LLVKDONJSA-N 247.266 1.810 0 50 BDAA Cn1c(O)c([N+]#N)c(=O)c2ccccc21 136053989 BKYOOZWPUZWHRF-UHFFFAOYSA-O 202.193 1.729 0 50 BDAA CC[C@@H](C(=O)O)c1ccc2c(c1)OCO2 41217067 VCLXXZTVOXTYIL-MRVPVSSYSA-N 208.213 1.994 0 50 BDAA O[C@H]1CCN([C@@H]2CCc3ccc(F)cc32)C1 178942669 OUVVTKNCRHZTGI-WCQYABFASA-N 221.275 1.880 0 50 BDAA Cc1nc(N2C[C@@H](C)[C@@](C)(O)C2)sc1C 91620910 OTMIEHULANOSOI-HQJQHLMTSA-N 226.345 1.967 0 50 BDAA CC(=O)Nc1ccc2[nH]c(C(=O)O)cc(=O)c2c1 97757467 ZUSOWMAQQPFCEF-UHFFFAOYSA-N 246.222 1.185 0 50 BDAA CC(C)(C)OC(=O)N[C@@H]1CCc2[nH]ncc2C1 95627283 PMIXNXQUMXCCIK-SECBINFHSA-N 237.303 1.792 0 50 BDAA O=c1[nH]ncn1-c1cccc(OC(F)F)c1 252495732 OYDWIRPCODYOST-UHFFFAOYSA-N 227.170 1.162 0 50 BDAA Cn1ccn2nc(-c3ccccc3)cc2c1=O 263616846 KVPMHYQXOLOMET-UHFFFAOYSA-N 225.251 1.700 0 50 BDAA O=C(C[C@@H]1CC1(F)F)NCCc1cc[nH]n1 534635612 GXZIYRMACXAXPP-SSDOTTSWSA-N 229.230 1.114 0 50 BDAA CC[C@@H](C(=O)NCCc1ccncc1)N(C)CC 822555132 WSBOCOKVQPLIMY-ZDUSSCGKSA-N 249.358 1.471 0 50 BDAA COC(=O)c1c(Cl)ccc2nccn12 675050372 DXSKFCXKZOLHQJ-UHFFFAOYSA-N 210.620 1.774 0 50 BDAA C[C@H](N)c1ccc(Br)nc1 44138908 COGGCXWSBTVYEV-YFKPBYRVSA-N 201.067 1.864 0 50 BDAA in-vitro Cc1ncncc1C(=O)N1CCC=C(F)C1 273038489 FWBXSCRUDCSXEB-UHFFFAOYSA-N 221.235 1.484 0 50 BDAA Nc1ncc(C=O)cc1Br 95705180 NFRTVYCEXUQVGQ-UHFFFAOYSA-N 201.023 1.239 0 50 BDAA in-vitro CC(C)(C)c1ccnc2c(C(=O)O)cnn12 221317741 FQTAIMAQTAGMPW-UHFFFAOYSA-N 219.244 1.725 0 50 BDAA CN(C)C(=N)NC(=N)Nc1ccccc1 282215 WFEORMLTIAPZLH-UHFFFAOYSA-N 205.265 1.119 0 50 BDAA CC(=O)c1ccc(N[C@@H]2CCC[C@H]2O)nc1 195575456 BBKDZZFBXRTQGH-GHMZBOCLSA-N 220.272 1.610 0 50 BDAA CC[C@@H]1CCC[C@H](C)N1Cc1nnnn1C 662158039 OLUMXWFSLPWHTD-VHSXEESVSA-N 223.324 1.363 0 50 BDAA c1nc(N2CC[C@@H]3C[C@@H]3C2)c2cc[nH]c2n1 664521236 BDGVJOVCSDDPFD-RKDXNWHRSA-N 214.272 1.804 0 50 BDAA CC1(C)C[C@](C)(NCCc2ccncc2)C(=O)O1 585116142 IQTNURKLQYBSQH-AWEZNQCLSA-N 248.326 1.698 0 50 BDAA C=CC(=O)NCc1ccc2c(n1)CCCC2 585140763 QVXCYXPKIYKKJJ-UHFFFAOYSA-N 216.284 1.763 0 50 BDAA O=Cc1cc(O)ccc1I 1870460 JRJRYFRHGBHRHI-UHFFFAOYSA-N 248.019 1.809 0 50 BDAA in-vitro C=CC(=O)NC[C@]1(C)COc2ccccc2O1 1120459228 GZDCLFXIWFHMLK-CYBMUJFWSA-N 233.267 1.519 0 50 BDAA CC(C)OC(=O)COc1ccc(C=O)cc1 6328002 SIPMCPQKUMPVBW-UHFFFAOYSA-N 222.240 1.830 0 50 BDAA in-vitro Nc1cc(Br)cn2ccnc12 12955610 NBHRWSCVWCCKDN-UHFFFAOYSA-N 212.050 1.679 0 50 BDAA in-vitro CC(C)NC(=O)c1n[nH]c2c1C[C@@H](C)O[C@H]2C 1857529296 KGYBPFLBPNPNNS-SFYZADRCSA-N 237.303 1.570 0 50 BDAA C[C@@H](F)CCNc1cccc2nncn12 893982329 RFDKEKBSKVVEDJ-MRVPVSSYSA-N 208.240 1.889 0 50 BDAA Cc1cnnc(N2CCC[C@@](C)(O)CC2)c1C 1857676321 FOXYPJHKXJUSPS-CYBMUJFWSA-N 235.331 1.835 0 50 BDAA CC(C)NC(=O)c1ccnc(-c2ccnnc2)c1 1875245733 NZKPTIWPKOHQPM-UHFFFAOYSA-N 242.282 1.677 0 50 BDAA COC(OC)c1nc(N)ncc1Br 16082607 FOWBNVGRPWZIPG-UHFFFAOYSA-N 248.080 1.113 0 50 BDAA in-vitro CCCC(=O)NC1CCN(C(C)C)CC1 16604162 RBNZVRGGMRKBBO-UHFFFAOYSA-N 212.337 1.776 0 50 BDAA COC(=O)c1ccccc1-c1cc(C)nc(N)n1 32550921 BYFFKGYNUUNHGE-UHFFFAOYSA-N 243.266 1.821 0 50 BDAA CC(=O)C[C@@H](C)NC(=O)c1cncc(C)c1 270971962 PXQNEDYOKHBXGE-SECBINFHSA-N 220.272 1.487 0 50 BDAA C[C@@H](CCO)NCc1cccn2ccnc12 1614829728 UFRDFIFEOWGBMR-JTQLQIEISA-N 219.288 1.195 0 50 BDAA COc1ccc([C@@H]2OC=N[C@@H]2C(=O)O)cc1 1857796583 KVENNPQDFVZYRY-UWVGGRQHSA-N 221.212 1.248 0 50 BDAA Cc1nc([C@H](C)N[C@H]2CCC[C@@H]3C[C@H]23)n[nH]1 392392911 WNAZYNKTBYHFMX-VFRUTBLMSA-N 220.320 1.952 0 50 BDAA COc1ccc(CO)c(Cl)c1OC 132916 ZXYBQLFOEYWYBM-UHFFFAOYSA-N 202.637 1.850 0 50 BDAA COC(=O)c1cccc(NS(C)(=O)=O)c1C 617895 KUOLBTHPBVWMSQ-UHFFFAOYSA-N 243.284 1.153 0 50 BDAA Cc1csc(NC(=O)[C@@H]2CCCO2)n1 804583 SWNODYXBFHSYPR-ZETCQYMHSA-N 212.274 1.569 0 50 BDAA CS(=O)(=O)Cc1ccc(F)c(F)c1 4290600 HGMGYYLMXZCVTI-UHFFFAOYSA-N 206.213 1.509 0 50 BDAA CSc1ccc(CNc2nn[nH]n2)cc1 4487215 NLLUHCRDLUIECT-UHFFFAOYSA-N 221.289 1.534 0 50 BDAA COc1cc(C)ccc1OCCNCCCN 4831978 KRIMROYLHGLLLK-UHFFFAOYSA-N 238.331 1.321 0 50 BDAA O=C(Nc1cccnc1)c1cccnc1C(=O)O 6701074 NLRMZVRERYENPE-UHFFFAOYSA-N 243.222 1.427 0 50 BDAA COC[C@@H](C)NC1CCC2(CCNCC2)CC1 67726556 DOGCZUJGQWUXKW-GFCCVEGCSA-N 240.391 1.923 0 50 BDAA O[C@H](CN[C@@H]1CCCSC1)c1ccncc1 134815781 BWPGBXWKTWWLHR-VXGBXAGGSA-N 238.356 1.600 0 50 BDAA CCc1ccc(CNC[C@]2(O)CCO[C@H]2C)cc1 227974026 QPUQCUQIHNCCLS-SWLSCSKDSA-N 249.354 1.879 0 50 BDAA COC1CN(C(=O)c2ccccc2OC2CC2)C1 353505548 HKSXUBBZDLDOET-UHFFFAOYSA-N 247.294 1.699 0 50 BDAA c1cnc(-c2ccn(-c3cncnc3)n2)cn1 65460598 AYAAVODSYHHYLP-UHFFFAOYSA-N 224.227 1.119 0 50 BDAA COc1c(C)cccc1C(=O)NC[C@H]1CCCO1 4813871 KRLMVIKRCKUMCC-LLVKDONJSA-N 249.310 1.912 0 50 BDAA O=C(O)CCNC(=O)Cn1ccc2ccccc21 36369989 UPZRIANLEODVIJ-UHFFFAOYSA-N 246.266 1.232 0 50 BDAA biogenic C[C@H]1OCCC[C@@H]1C(=O)NCc1cccn1C 335848301 WXTIDUBKSHVUOF-PWSUYJOCSA-N 236.315 1.456 0 50 BDAA CC[C@@H](C)OCC(=O)N1CC[C@H](SC)C1 452562859 WSNZLBSRYKLYEC-ZJUUUORDSA-N 231.361 1.765 0 50 BDAA O=C(COC(F)F)N1C[C@H]2CCC[C@@H]2C1 336116230 GFKMUMPBDKROCT-HTQZYQBOSA-N 219.231 1.484 0 50 BDAA C[C@H]1CN(c2cnccn2)CCC1(F)F 291144308 OHQUWLDASNPKMW-QMMMGPOBSA-N 213.231 1.958 0 50 BDAA CC[C@@H]1COCCN1C(=O)C1[C@H]2CCC[C@H]12 136326090 LABODVLLALSGPX-VWYCJHECSA-N 223.316 1.670 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@H]2CN[C@H]2CC1 90635807 UAPBLNAOCMMCAZ-UWVGGRQHSA-N 226.320 1.605 0 50 BDAA CNCc1nnc(NCCc2cccs2)o1 234420151 CFOZAJMHCCWDQH-UHFFFAOYSA-N 238.316 1.505 0 50 BDAA Cc1cc(C(=O)N[C@H]2CC[C@H](O)CC2)cc(C)n1 244601978 DVKCLMQCJRZDDZ-JOCQHMNTSA-N 248.326 1.732 0 50 BDAA COC[C@@]1(CO)CCN(C(=O)OC(C)(C)C)C1 240465846 GASSQMQAQRECGS-LBPRGKRZSA-N 245.319 1.252 0 50 BDAA Cc1cccc([C@H](CN)N2CC[C@@H](C(=O)O)C2)c1 242722937 XYOAUMXMCZGYKN-OLZOCXBDSA-N 248.326 1.401 0 50 BDAA CCC[C@]12CNC[C@](CCC)(CN(C)C1)[C@H]2O 253620613 CERUTFUONTYINA-ZSOGYDGISA-N 240.391 1.469 0 50 BDAA O=C(O)c1ccnc(OC(F)F)c1F 263622882 BRNDMRCEXAZOBP-UHFFFAOYSA-N 207.107 1.520 0 50 BDAA O=C(O)c1ccc2nc(Cl)cc(=O)n2c1 725245086 PLCHDKDOYULZNX-UHFFFAOYSA-N 224.603 1.046 0 50 BDAA CCCc1nc(NC[C@H](CO)C(C)C)no1 823023362 XHHDXZKRGWKNLY-SECBINFHSA-N 227.308 1.699 0 50 BDAA CC[C@H](Cn1cnc2cccnc2c1=O)N(C)C 584901325 KGURCJDLVQVIGD-SNVBAGLBSA-N 246.314 1.132 0 50 BDAA CC1(C)CN(C2CSCCSC2)CCO1 670451547 QPMWZNGCBWPFPY-UHFFFAOYSA-N 247.429 1.946 0 50 BDAA Cc1ccsc1-c1ccn(CC(=O)O)c(=O)c1 1875346513 GIOUMCWWWAHFAZ-UHFFFAOYSA-N 249.291 1.970 0 50 BDAA Cc1ncnc(N(C)Cc2ncccn2)c1C 895063217 SFOUFOGAUMIYKC-UHFFFAOYSA-N 229.287 1.520 0 50 BDAA C[C@H]1C[C@@H](C)C[C@H](NC(=O)[C@H]2CCC(=O)N2)C1 246214600 POGFLRJHNQQYQB-VPOLOUISSA-N 238.331 1.206 0 50 BDAA CCN1CCCN(c2nc(C)ns2)[C@@H](C)C1 408524141 QMSAMGYOBKPHLR-VIFPVBQESA-N 240.376 1.767 0 50 BDAA CNC(=O)Cc1nc(-c2cncc(C)c2)cs1 170606706 IZFCTHIWVBWYKC-UHFFFAOYSA-N 247.323 1.802 0 50 BDAA CN1CCCN(c2ccc(C(C)(C)C)nn2)CC1 575606567 IWCUAJDORKCDEQ-UHFFFAOYSA-N 248.374 1.916 0 50 BDAA C=CC(=O)N1CCC[C@@H](c2nc(C)no2)C1 791327980 AOKNNEULUMRHFN-SECBINFHSA-N 221.260 1.270 0 50 BDAA Cc1cc(CNc2n[nH]cc2C(=O)N(C)C)no1 902659800 TYQIUPKAZUNIKN-UHFFFAOYSA-N 249.274 1.020 0 50 BDAA Cc1cnc(CNC(=O)c2ccns2)cn1 1857702864 RJLKBPYPTQQMBJ-UHFFFAOYSA-N 234.284 1.172 0 50 BDAA NC(=O)C1CCN(CCc2ccccc2)CC1 757318 UCBQQQVQLFPZOE-UHFFFAOYSA-N 232.327 1.426 0 50 BDAA CCOC(=O)c1cn(C2CC2)c(=O)cc1O 35287372 JTNPJCWCSMZQNA-UHFFFAOYSA-N 223.228 1.066 0 50 BDAA in-vitro CCOC(=O)N1CCN(c2ccccn2)CC1 13744898 FBAQSPMGDHKGDK-UHFFFAOYSA-N 235.287 1.360 0 50 BDAA Cc1cc(O)n2nc(C(F)(F)F)nc2n1 12421697 ABRJUSGRGBUWOM-UHFFFAOYSA-N 218.138 1.157 0 50 BDAA biogenic O=c1cn[nH]c(Nc2ccc(F)cc2)n1 12732077 JBFARSKMUTUTQO-UHFFFAOYSA-N 206.180 1.048 0 50 BDAA Nc1nc(NCc2ccccc2)c2nc[nH]c2n1 12898066 XSSREOLCRTWEPI-UHFFFAOYSA-N 240.270 1.547 0 50 BDAA biogenic N=C1NC(=O)/C(=C\c2cccnc2)S1 12946859 RIELYSRRLLDCMT-QPJJXVBHSA-N 205.242 1.220 0 50 BDAA CCc1ccc(CNCCNC[C@H](C)O)cc1 19370640 LVSVHSNVCDDROX-LBPRGKRZSA-N 236.359 1.309 0 50 BDAA Cc1[nH]c2cc(C(=O)O)ccc2c1CCN 2534186 RCMHKHPRNICDGA-UHFFFAOYSA-N 218.256 1.676 0 50 BDAA in-vitro CC[C@@H]1CN(C)c2ccccc2CN1CC(=O)O 225455240 BAMNRRHTUBMYCE-GFCCVEGCSA-N 248.326 1.802 0 50 BDAA C[C@H](CN1CCC(C(N)=O)CC1)c1ccccc1 277468 AIORSIFJHYMLFY-GFCCVEGCSA-N 246.354 1.987 0 50 BDAA CCOC(=O)CCN1CCSCC[C@H]1C 241338622 MCNZPTQFDDLVIM-SNVBAGLBSA-N 231.361 1.767 0 50 BDAA Cc1cnc(C)c(N2C[C@H](C3CC3)[C@@H](N)C2)n1 91690034 FSORRIFUMZORGS-NEPJUHHUSA-N 232.331 1.267 0 50 BDAA Cc1nnc(CN2CCOCC[C@@H]2C)s1 374991361 XKWSGFDRWRGAFH-QMMMGPOBSA-N 227.333 1.457 0 50 BDAA O=C(O)[C@@H](c1cccc(F)c1)n1cccn1 2325712150 XFNYXIUZPYICDP-SNVBAGLBSA-N 220.203 1.696 0 50 BDAA COc1ccccc1CN1CCC[C@@H](O)C1 200169 UKZUGRRNIWAJGO-GFCCVEGCSA-N 221.300 1.652 0 50 BDAA Cc1cc(C)n2nc(C(F)(F)F)nc2n1 283585 IHSMPJDCZJSOOE-UHFFFAOYSA-N 216.166 1.760 0 50 BDAA CC(C)C(=O)NC(=S)Nc1ccccn1 310211 YZBNMXSFXPCUPG-UHFFFAOYSA-N 223.301 1.551 0 50 BDAA COC(=O)[C@H]1CCCN1C(=O)c1ccccc1 1584512 GRUFYHVNHYLZEX-LLVKDONJSA-N 233.267 1.464 0 50 BDAA Cc1c(Br)cnn1CCC(=O)O 2549488 RJAQBTLQNAPMSK-UHFFFAOYSA-N 233.065 1.429 0 50 BDAA COC(=O)c1sc2cnccc2c1N 4001898 VAAFWMASRDVMQF-UHFFFAOYSA-N 208.242 1.665 0 50 BDAA Cc1cccc(Nc2nc(=O)[nH]nc2C)c1 3905501 PEBHMRIQKIHNCI-UHFFFAOYSA-N 216.244 1.525 0 50 BDAA CCN(CC)C(=O)[C@H]1CC(=O)OC1(C)C 4388411 KQEOLVGEUGJPBM-MRVPVSSYSA-N 213.277 1.197 0 50 BDAA O=C1[C@@H]2CCCC[C@H]2C(=O)N1c1nccs1 100473697 UWSROZOLRAQUQG-HTQZYQBOSA-N 236.296 1.823 0 50 BDAA COc1ccc2c(C(=O)O)ccnc2c1 26475386 XBJMZHNQXKLXFW-UHFFFAOYSA-N 203.197 1.942 0 50 BDAA CCCSCCN[C@@H]1CCCNC1 67725783 GLKZIKPDZSREDR-SNVBAGLBSA-N 202.367 1.471 0 50 BDAA C[C@@H]1CC[C@H](C(=O)N2CCC[C@]2(C)C(=O)O)O1 251805611 MDTLMPWAHMERFV-KBVBSXBZSA-N 241.287 1.020 0 50 BDAA Cn1nccc1-c1n[nH]cc1CNC1CC1 236093180 CNPOMJJUCBLESP-UHFFFAOYSA-N 217.276 1.062 0 50 BDAA Nc1cc(-c2cc[nH]n2)nc(N2CCCC2)n1 67847675 JTUBPABXYKMPIC-UHFFFAOYSA-N 230.275 1.049 0 50 BDAA CCn1ccc(C(=O)N2CCCC[C@H]2C)n1 2781440 PELHKKNEKVSVSJ-SNVBAGLBSA-N 221.304 1.918 0 50 BDAA O=C1NC[C@@H](COc2cc(F)cc(F)c2)O1 259402009 CBPUHNFEKFSBAW-VIFPVBQESA-N 229.182 1.452 0 50 BDAA COCC(C)(C)NC(=O)OC(C)(C)C 39093215 VPUPUQCLEUNSET-UHFFFAOYSA-N 203.282 1.936 0 50 BDAA Cc1nc(C)c(C(=O)N2CC(C(F)(F)F)C2)o1 334343327 LYYRLSAILOMPBN-UHFFFAOYSA-N 248.204 1.926 0 50 BDAA CNC(=O)NCC1(N)C2CC3CC(C2)CC1C3 335648328 HDJMDWJIHHUDOD-UHFFFAOYSA-N 237.347 1.069 0 50 BDAA CCOC(=O)Cc1csc(Cl)n1 30677766 GNTXHMCYDPZYQU-UHFFFAOYSA-N 205.666 1.902 0 50 BDAA C[C@]1(CO)OCCc2c1[nH]c1ccccc21 71773804 NSLADCIUPLNVLJ-CYBMUJFWSA-N 217.268 1.948 0 50 BDAA COc1ccc(OC)c2c1sc(=N)n2C 225520765 FFNOUGTZXPFHMI-UHFFFAOYSA-N 224.285 1.736 0 50 BDAA CN(C)c1nc(NCCO)c2ccccc2n1 41150020 WGDQYEQPMAHDNK-UHFFFAOYSA-N 232.287 1.100 0 50 BDAA C[C@@H]1[C@@H](N2C[C@@H](C(=O)O)CC2=O)CCC[C@H]1C 238850885 DFUFTEQOJINPSJ-RCWTZXSCSA-N 239.315 1.744 0 50 BDAA CCS(=O)(=O)N1C[C@@H](C)CCC[C@H]1C 245289969 GJZMUTRFHAZJSI-VHSXEESVSA-N 219.350 1.847 0 50 BDAA CCOC(=O)c1cc(C)nn1C1CCOCC1 259776807 SSOWMYDVBHAITG-UHFFFAOYSA-N 238.287 1.720 0 50 BDAA CC1(C)C[C@H](C(=O)NCc2ccno2)CCO1 534649195 CYFXNGAMFZIRHP-SECBINFHSA-N 238.287 1.496 0 50 BDAA CC1(C)C(CNC(=O)c2cncc(=O)[nH]2)C1(C)C 534645371 ASSYICORZIVRAM-UHFFFAOYSA-N 249.314 1.182 0 50 BDAA COCc1nc(-c2ccc3c(c2)OCO3)n[nH]1 670471206 NWUDKQRSUWESPQ-UHFFFAOYSA-N 233.227 1.347 0 50 BDAA CNC(=O)c1ccc(Cc2ccccc2)[nH]1 1875321732 SVVMDMWZNYAOKG-UHFFFAOYSA-N 214.268 1.965 0 50 BDAA C=CC(=O)N1CCCC[C@@H]1c1noc(C)n1 952993133 AHCOVFSAFCUJNZ-SECBINFHSA-N 221.260 1.618 0 50 BDAA CN(C)C/C=C/C(=O)N1CCc2cccnc2C1 1775988804 JKKZPLWQDHRSCT-GQCTYLIASA-N 245.326 1.084 0 50 BDAA CC(C)(C)OC(=O)N1CCC2(CC1)CNC2=O 51943367 LQQAOPZWMYAJSP-UHFFFAOYSA-N 240.303 1.134 0 50 BDAA in-vitro O=C(O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)N1CCCC1 136311022 YLFMXKNMYTYVQE-UKKRHICBSA-N 237.299 1.356 0 50 BDAA COC(=O)C[C@](C)(N)c1ccc(F)cc1 86851177 WHGGJOBSKSUZEE-NSHDSACASA-N 211.236 1.563 0 50 BDAA in-vitro COC(=O)c1ccc(N)c(OC(F)(F)F)c1 95642856 VOZICRAZVBGCNM-UHFFFAOYSA-N 235.161 1.954 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CC(C(C)(C)O)C1 95627011 GMOIZAKBLSIACP-UHFFFAOYSA-N 215.293 1.624 0 50 BDAA in-vitro C=CC(=O)N[C@@H](C1CC1)[C@H]1CCCOC1 723752958 SKQPBMQTQMSJEX-JQWIXIFHSA-N 209.289 1.494 0 50 BDAA c1ccc(-c2noc(-c3cnsn3)n2)nc1 225555704 WGRYDEIDVOLBMZ-UHFFFAOYSA-N 231.240 1.650 0 50 BDAA Cc1ccc(CN2C(=O)N[C@H](C)[C@@H](C)C2=O)o1 1615546983 QYUIISLLXYZRNE-RKDXNWHRSA-N 236.271 1.664 0 50 BDAA Cc1nc(C)c(C(=O)N2C[C@H]3CCCN[C@H]3C2)o1 221700250 AVCIQOLBEIAUEA-MNOVXSKESA-N 249.314 1.115 0 50 BDAA O=S(=O)(O)c1cncc(Br)c1 6234966 SMLXJWRGAHUNNM-UHFFFAOYSA-N 238.062 1.091 0 50 BDAA in-vitro CC(=O)c1ccc2c(c1)n(C)c(=O)n2C 8816531 WRGKJJMOWIEJHK-UHFFFAOYSA-N 204.229 1.080 0 50 BDAA in-vitro O=C(N[C@H]1CC[C@@H](F)C1)c1ccc(O)nc1 334417134 QQZNXRIHZSQKFN-BDAKNGLRSA-N 224.235 1.408 0 50 BDAA CC1(C)Cc2nc3nc[nH]c(=O)c3cc2CO1 5686083 TUHIDLMYAKCNOD-UHFFFAOYSA-N 231.255 1.169 0 50 BDAA biogenic CCOc1cccc(NS(C)(=O)=O)c1 13671520 MSIOBOOGODQATP-UHFFFAOYSA-N 215.274 1.457 0 50 BDAA CC1(C)O[C@H](C(C)(C)O)[C@H](C(C)(C)O)O1 17968243 KJORNJHCUSQRDY-OCAPTIKFSA-N 218.293 1.048 0 50 BDAA NC[C@@H]1CCCN(Cc2cccs2)C1 11888304 ZCDGCAIFQPSTRB-JTQLQIEISA-N 210.346 1.919 0 50 BDAA in-vitro O=C(O)c1cccc(-c2cccc(C(=O)O)n2)n1 34049460 DASAXWLMIWDYLQ-UHFFFAOYSA-N 244.206 1.540 0 50 BDAA in-vitro Cc1nc(-c2ncccn2)sc1C(=O)O 36378534 LSOLFLCPKUKMAX-UHFFFAOYSA-N 221.241 1.607 0 50 BDAA in-vitro Cc1cc(CSc2nccc(O)n2)ncn1 1875263632 SAPCBRDZAIDLAW-UHFFFAOYSA-N 234.284 1.573 0 50 BDAA CC(C)n1c(O)nnc1[C@@H]1NCC[C@@H]1C1CC1 1857532206 ZKDXEHUPKDRDPA-NXEZZACHSA-N 236.319 1.625 0 50 BDAA N[C@@H](Cc1ccnc(C(F)(F)F)c1)C(=O)O 1857781233 ZYSHLPWHTPDRSS-LURJTMIESA-N 234.177 1.055 0 50 BDAA c1cnn(-c2ccc(Cn3ccnn3)cc2)c1 128030353 CYSXFWQYHNBBPE-UHFFFAOYSA-N 225.255 1.512 0 50 BDAA CCc1ncc(CNc2nccc(OC)n2)[nH]1 1307218858 FXLDIYDKQWTDNY-UHFFFAOYSA-N 233.275 1.383 0 50 BDAA O=C(O)c1ccc(N2CCOCC2)cc1Cl 168130 AJCOZBPUPGTLME-UHFFFAOYSA-N 241.674 1.875 0 50 BDAA Cc1c(C)c2ccc(OCC(N)=O)cc2oc1=O 186434 OCSKQRLBHOIHSP-UHFFFAOYSA-N 247.250 1.274 0 50 BDAA c1cc[n+](CCC[n+]2ccccc2)cc1 390794 KMPKEANIOVTMHB-UHFFFAOYSA-N 200.285 1.352 0 50 BDAA COc1ccccc1CNC(=O)[C@@H]1CCCO1 617713 CZDQBWPORWBHEO-LBPRGKRZSA-N 235.283 1.490 0 50 BDAA COc1ccccc1-c1nn2cnnc2s1 2216086 REKQAJRZTIRZOR-UHFFFAOYSA-N 232.268 1.861 0 50 BDAA Nc1cncc(-c2ccc(C(=O)O)cc2)n1 2356155178 AHIVYGYCVMUZTP-UHFFFAOYSA-N 215.212 1.424 0 50 BDAA OCCOc1ccc(Cl)cc1CO 4840590 JHNHMAIJJOJHPF-UHFFFAOYSA-N 202.637 1.203 0 50 BDAA CCCOC[C@H](C)OC[C@@H](C)OC[C@H](C)O 100942059 JKEHLQXXZMANPK-SDDRHHMPSA-N 234.336 1.604 0 50 BDAA Oc1nc(-c2cnn3ccncc23)ncc1F 118370023 WSFYDHDOIJTARJ-UHFFFAOYSA-N 231.190 1.031 0 50 BDAA C[C@H](N[C@H]1CCC[C@H]1Cc1ccccc1)C(N)=O 249101964 WLXOWWFKSBCFJX-UBHSHLNASA-N 246.354 1.861 0 50 BDAA O=S1(=O)C[C@@H]2[C@H]3O[C@@H](c4ccccc43)[C@@H]21 101144502 RUGFFBVDDUMAOJ-VPOLOUISSA-N 222.265 1.226 0 50 BDAA C[C@H]1CN(C(=O)CCN)C[C@H](c2ccccc2)O1 237584017 CZICPUCKKAHRMD-WCQYABFASA-N 248.326 1.324 0 50 BDAA COC(=O)c1ccc(N2CCOCC2)c(F)c1 4051121 XKFBEJXUWWCIIO-UHFFFAOYSA-N 239.246 1.449 0 50 BDAA CCc1oc(C(=O)N2CCC(N)CC2)cc1C 237075331 LBJVJOVRNHNCKU-UHFFFAOYSA-N 236.315 1.714 0 50 BDAA C=CC(=O)N[C@@H]1CCCC12CCOCC2 863970476 MMXALVBMBKNPNA-SNVBAGLBSA-N 209.289 1.638 0 50 BDAA C=CC(=O)Nc1cnn(C)c1C(F)F 863970658 RETACGGHAZZUAK-UHFFFAOYSA-N 201.176 1.482 0 50 BDAA O=C(O)C(=O)NC12CC3CC(CC(C3)C1)C2 35320571 RNFGKUDJEFWDAG-UHFFFAOYSA-N 223.272 1.156 0 50 BDAA Cc1cc(NC(=O)N[C@H]2CC[C@H](F)C2)no1 334340958 IFBXZGDSASXKEL-YUMQZZPRSA-N 227.239 1.995 0 50 BDAA C[C@H]1CNCC[C@H]1CNC(=O)OC(C)(C)C 129790279 ALMDMKAJRBAOCD-UWVGGRQHSA-N 228.336 1.757 0 50 BDAA N=C(O)c1c(F)cccc1O[C@H]1CCOC1 335917112 XYUFIENOWQIOOV-ZETCQYMHSA-N 225.219 1.877 0 50 BDAA CC[C@@]1(C)NC(=O)N(c2ccc(F)cc2)N1 334160673 JPVFZUYMMZYNPD-NSHDSACASA-N 223.251 1.986 0 50 BDAA CC(C)(C)OC(=O)[C@@H]1CNC[C@H]1C(F)F 253184273 NELXAXGZHDIZMC-RNFRBKRXSA-N 221.247 1.429 0 50 BDAA O=C(NCc1cccc(F)c1)C1(O)CCC1 184637864 MAOWZENHEMTRTN-UHFFFAOYSA-N 223.247 1.357 0 50 BDAA O=C(NCc1ccco1)N1CCCCC1 280226 VJABCZBUGDSODG-UHFFFAOYSA-N 208.261 1.975 0 50 BDAA CCCNC(=O)NC[C@@]1(N)C[C@H]2CC[C@H]1C2 725254808 DGMZPVUNRBIOAD-NHCYSSNCSA-N 225.336 1.213 0 50 BDAA Cc1nccn1CC[C@H](C)NCCc1ncc[nH]1 821181750 KNZZNSHRQKBIEN-NSHDSACASA-N 247.346 1.526 0 50 BDAA c1cc(Cn2nnnc2N2CCCCCC2)co1 685944918 IFWYCJJBQJWOLP-UHFFFAOYSA-N 247.302 1.695 0 50 BDAA C[C@H]1C[C@H]1C(=O)c1nc(C(=O)O)cs1 757126334 VXSODXWAHMVKNG-CRCLSJGQSA-N 211.242 1.680 0 50 BDAA N[C@H](c1nccs1)[C@@]1(O)CCSC1 958527613 BIZBKNWUSQWMBQ-HTRCEHHLSA-N 216.331 1.011 0 50 BDAA CCc1ncc(CN[C@]23CCC[C@H]2NCC3)o1 1775962361 HNAFMLDJWAZTNV-YPMHNXCESA-N 235.331 1.611 0 50 BDAA Nc1ccc(N2CCCCC2)c(C(=O)O)c1 53992809 WCAYESUQYQHNMY-UHFFFAOYSA-N 220.272 1.957 0 50 BDAA in-vitro Cn1cc(C=O)c(NC(=O)OC(C)(C)C)n1 584879946 QBIOALOZEATKPY-UHFFFAOYSA-N 225.248 1.580 0 50 BDAA CN(C)c1ccc(Br)nn1 42383925 UTWSRZIERMKJOJ-UHFFFAOYSA-N 202.055 1.305 0 50 BDAA in-vitro CCN(CC)CCNC(=O)c1ccc(F)cn1 95597048 TWRNBUQZDSVURX-UHFFFAOYSA-N 239.294 1.292 0 50 BDAA CCOC(=O)c1c[nH]c(Br)n1 95642224 CUGKLRCATMVAFG-UHFFFAOYSA-N 219.038 1.349 0 50 BDAA in-vitro C[C@@H]1COCCN1C[C@@H](O)c1ccccc1F 221354769 BYBHCYOEAHWITC-ZWNOBZJWSA-N 239.290 1.580 0 50 BDAA CCC(=O)Nc1cccc(O[C@H]2CC(=O)N2)c1 412825506 NEBAGGOYJMWFDQ-LBPRGKRZSA-N 234.255 1.260 0 50 BDAA COc1cc([C@H](C)NC[C@@H](C)CCO)sn1 725376945 HCCYVWKHJBRFGN-IUCAKERBSA-N 244.360 1.821 0 50 BDAA COC(=O)[C@H]1CCCN1C(=O)OC(C)(C)C 1095288 WVDGSSCWFMSRHN-MRVPVSSYSA-N 229.276 1.559 0 50 BDAA in-vitro CCCCNC(=O)N1CCC(N(C)OC)CC1 1615587451 ZTZYVNSTVDWAJG-UHFFFAOYSA-N 243.351 1.454 0 50 BDAA COc1ccc2c(c1)[C@H](C(=O)O)CC(=O)N2 19088977 CSXKQOMETSMOEJ-MRVPVSSYSA-N 221.212 1.206 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1C[C@H]2[C@@H](O)C[C@H]2C1 32915152 UCFRPUSUNQPJRS-YIZRAAEISA-N 213.277 1.234 0 50 BDAA in-vitro Cc1ccc(C(n2cncn2)n2cncn2)cc1 5745563 AUTQJCUAIXJGBO-UHFFFAOYSA-N 240.270 1.273 0 50 BDAA Cc1nc2ccccc2c(=O)n1C[C@H]1CCCO1 5816004 HMDVPASDTDGRNA-LLVKDONJSA-N 244.294 1.884 0 50 BDAA CCn1c(C)[n+](CC)c2cc(N)ccc21 12341521 WQXHREKNWRUNNU-UHFFFAOYSA-N 204.297 1.859 0 50 BDAA Cc1ccn2c(CN3CCNCC3)c(C)nc2c1 19361905 GQVOQYUSGMSHBQ-UHFFFAOYSA-N 244.342 1.356 0 50 BDAA NS(=O)(=O)c1cc(Cl)ccc1Cl 173123 UMHSKUILJUFIEK-UHFFFAOYSA-N 226.084 1.641 0 50 BDAA in-vitro NC(=O)c1ccc(F)c(C(F)(F)F)c1 156305 UUOVPAFAXSKGMP-UHFFFAOYSA-N 207.126 1.943 0 50 BDAA in-vitro Cc1ccc(NC(=O)NN2CCOCC2)cc1 2908097 CXKGXJLKQXSFTC-UHFFFAOYSA-N 235.287 1.364 0 50 BDAA O=C(N[C@H]1CCSC1)c1ccc(F)cn1 272936667 JQLPVXXFSNWOTL-QMMMGPOBSA-N 226.276 1.456 0 50 BDAA OC[C@@]1(F)CCCN([C@H]2C=CCCC2)C1 334480324 UXZLRAVUCAXMMF-NWDGAFQWSA-N 213.296 1.892 0 50 BDAA Nc1ccccc1Sc1c[n+]([O-])ccn1 331535 RXUYUDZCWPLBOH-UHFFFAOYSA-N 219.269 1.448 0 50 BDAA Cc1ocnc1CNCc1cn(C(C)(C)C)nn1 397921915 QKFBHFJUYGOOHU-UHFFFAOYSA-N 249.318 1.619 0 50 BDAA O=C(c1ccccc1-c1nc[nH]n1)N1CCCC1 2325804784 QAFSLQZCLSTPHL-UHFFFAOYSA-N 242.282 1.708 0 50 BDAA O=C(O)CCC(=O)Nc1ccccc1F 72277 UWBFZPLATNJACG-UHFFFAOYSA-N 211.192 1.629 0 50 BDAA Cc1cn2c3ccccc3nc2n1CCO 255161 FADQBGJPTBLWCW-UHFFFAOYSA-N 215.256 1.590 0 50 BDAA COC(=O)C1=C(C(=O)OC)CC(C)=C(C)C1 4050210 CVFAUXQYWPECKA-UHFFFAOYSA-N 224.256 1.759 0 50 BDAA CC(=O)OCc1ccc(COC(C)=O)o1 4557278 UQYIJQXDRBKHBG-UHFFFAOYSA-N 212.201 1.406 0 50 BDAA biogenic,in-vitro Oc1nc2nonc2nc1Nc1ccccc1 8843021 INYXHDJVTOMWAG-UHFFFAOYSA-N 229.199 1.462 0 50 BDAA CCCOc1ccc([C@H]2CC(=O)NC2=O)cc1 100324855 AKUMXPMEIFGRPN-LLVKDONJSA-N 233.267 1.606 0 50 BDAA c1ccc([C@@H]2NCCN3CCC[C@@H]23)cc1 22028893 WLVJVWZEFAATBB-STQMWFEESA-N 202.301 1.795 0 50 BDAA Cc1ccc(-n2cnnc2Cn2cccn2)cc1 67655099 YPMQBLYHCAVUEB-UHFFFAOYSA-N 239.282 1.821 0 50 BDAA CSC[C@H](C)NC(=O)NC[C@@H]1CCC[C@H]1O 252680350 ZLUHECXPFHXZGF-LPEHRKFASA-N 246.376 1.198 0 50 BDAA CN(C)c1ncccc1CNc1cnccn1 12591326 VOHUSVYSDZFDDH-UHFFFAOYSA-N 229.287 1.550 0 50 BDAA CN(C)c1n[nH]c(NC(=O)C[C@@H]2CC[C@@H]3C[C@H]23)n1 333124130 VQVIQDICKWROCP-VGMNWLOBSA-N 249.318 1.245 0 50 BDAA Nc1ncnc2c1ncn2C1CCCC1 1566904 KTJWHJNBTXITCB-UHFFFAOYSA-N 203.249 1.524 0 50 BDAA biogenic,in-vivo O=S(=O)(O)c1nc2ccccc2s1 1845473 ZCXGMSGCBDSEOY-UHFFFAOYSA-N 215.255 1.543 0 50 BDAA biogenic,in-vitro Cc1ccnc(-c2cc(CO)ccn2)c1 3850840 GJCOKGHYIMLMPB-UHFFFAOYSA-N 200.241 1.944 0 50 BDAA biogenic,in-vitro CC1(C)OC[C@@H](C2=C[C@H]3OC(C)(C)O[C@H]3O2)O1 71773969 WOCMGMMZCJVMDH-KXUCPTDWSA-N 242.271 1.530 0 50 BDAA COc1cnc(NC(=O)NCC2CC2)s1 331684848 RCBFTKKKJRQLMM-UHFFFAOYSA-N 227.289 1.683 0 50 BDAA CCC(CC)(CN[C@H]1CCO[C@H]1C)C(=O)O 263059856 MMEXJZNGQFDNGS-UWVGGRQHSA-N 229.320 1.644 0 50 BDAA CN(C[C@@H]1CCCO1)C(=O)[C@@H]1CC1(F)F 334658166 CWGYUPZVYIOOHI-YUMQZZPRSA-N 219.231 1.279 0 50 BDAA CC(=O)[C@](C)(O)CN1CCC[C@](C)(F)C1 336266722 IIJAEIVUBRINEK-WDEREUQCSA-N 217.284 1.150 0 50 BDAA C[C@@H]1CN(C(=O)C2=CCCC2)CC[S@](=O)C1 336627728 KKERPOAAVRIOFB-HWPZZCPQSA-N 241.356 1.324 0 50 BDAA N[C@H]1C[C@@H](OCc2cc(F)ccc2F)C1 238851112 FDZXENUYRAKNFE-AOOOYVTPSA-N 213.227 1.971 0 50 BDAA Nc1c(F)cnc(Br)c1N 72482143 KYOVVGJWLPAWHQ-UHFFFAOYSA-N 206.018 1.148 0 50 BDAA CN1C(=O)CO[C@H]1C(Cl)(Cl)Cl 44124518 POPIEKUCQFYMNN-BYPYZUCNSA-N 218.467 1.171 0 50 BDAA CC(C)N[C@@H](Cc1ccc(O)cc1)C(=O)O 86683184 XXVLBKCLCCXJCT-NSHDSACASA-N 223.272 1.386 0 50 BDAA Nc1cnc2[nH]nc(C(F)(F)F)c2c1 82381901 DSXLEXVXOIBPFB-UHFFFAOYSA-N 202.139 1.559 0 50 BDAA O=C(NC1CC1)c1c[nH]c2ccc(F)cc2c1=O 44917037 PGRZWMUJKVVOKU-UHFFFAOYSA-N 246.241 1.559 0 50 BDAA NC1(c2ncc(Br)cn2)CC1 95803035 WQPXUGGREHDFQY-UHFFFAOYSA-N 214.066 1.187 0 50 BDAA Cc1ccn(CCN(C)CCc2ccccn2)n1 244691934 JLODBKPUBPDMTI-UHFFFAOYSA-N 244.342 1.761 0 50 BDAA C[S@](=O)c1nncn1CC1(C)CCC1 242106174 WHORPBZAQNBDHC-AWEZNQCLSA-N 213.306 1.206 0 50 BDAA Cc1nnc([C@@H](C)NC(=O)c2cncc(F)c2)[nH]1 286448924 RWFGAEFUFQZFRC-ZCFIWIBFSA-N 249.249 1.138 0 50 BDAA Cc1ccnc(CNC(=O)c2cncn2C)c1 294326468 VYTGUNMAHSDVRX-UHFFFAOYSA-N 230.271 1.054 0 50 BDAA Cn1nc(C(=O)Cn2ccnn2)c2ccccc21 1875341051 DILRSCYRIBXUPB-UHFFFAOYSA-N 241.254 1.048 0 50 BDAA CCCCONC(=O)c1nccn2cc(C)nc12 1875297041 ADFLZGWTKPFRHV-UHFFFAOYSA-N 248.286 1.499 0 50 BDAA C[C@H](CO)n1ncc2cc(N(C)C)ccc2c1=O 899353724 XICSNORQHQMKLH-SECBINFHSA-N 247.298 1.016 0 50 BDAA C=CC(=O)Nc1cnc(C2CCOCC2)nc1 1776005612 LTTPOHSONPMBRW-UHFFFAOYSA-N 233.271 1.495 0 50 BDAA C=CC(=O)NCc1nnc2ccc(Cl)cn12 1338393167 BASBHRWAGHNVHL-UHFFFAOYSA-N 236.662 1.185 0 50 BDAA CCCCOCC(=O)N(C)CCN(C)C1CC1 170598365 WSUZZXMKJHJSRA-UHFFFAOYSA-N 242.363 1.356 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@@]2(C[C@@H](O)CO2)C1 95743021 QMWZANYLPBQFME-BXKDBHETSA-N 243.303 1.147 0 50 BDAA in-vitro COc1ccc(NC(=O)Cn2cnc(C)n2)cc1 408525332 WYIBXTLREQGMFT-UHFFFAOYSA-N 246.270 1.234 0 50 BDAA C=CC(=O)N1CCC(n2cccn2)CC1 408525877 CIYQYSOIPNWYIK-UHFFFAOYSA-N 205.261 1.233 0 50 BDAA C[C@H]1OCCC[C@@H]1C(=O)Nc1cn[nH]c1 188603322 LQHSTHHXXKRIJF-APPZFPTMSA-N 209.249 1.163 0 50 BDAA O=C(c1cc(O)nc(C2CC2)n1)N1CCCC1 561050479 JOOCABGEBLHBMJ-UHFFFAOYSA-N 233.271 1.296 0 50 BDAA Cc1cccc(N2CC[C@](O)(C(F)(F)F)C2)n1 195566850 VFDPQIRATVBUNB-SNVBAGLBSA-N 246.232 1.894 0 50 BDAA Nc1cc(-c2nc(C3CC3)n[nH]2)ccn1 65408124 NKLOUVDZBBGPPH-UHFFFAOYSA-N 201.233 1.326 0 50 BDAA Cc1nocc1N1C(=O)N[C@](C)(CCF)C1=O 900234902 KDPNKUSHMBFWMX-SNVBAGLBSA-N 241.222 1.158 0 50 BDAA CCN1CCC[C@@H]1Cn1cnc2cc[nH]c2c1=O 1857676129 CUADZQLRTWRGDA-SNVBAGLBSA-N 246.314 1.209 0 50 BDAA CC(=O)Nc1ccc(/C=C/C(=O)O)cc1 161720 WGMFHSADKZJPGR-QPJJXVBHSA-N 205.213 1.743 0 50 BDAA in-vitro Cc1cc(Br)cn2ncnc12 26894581 OYGHORQLTGXZKY-UHFFFAOYSA-N 212.050 1.800 0 50 BDAA in-vitro COC(=O)C1(N)CCN(Cc2ccccc2)CC1 26898439 GRSLQEBUAGDFDU-UHFFFAOYSA-N 248.326 1.153 0 50 BDAA in-vitro COC(=O)c1cnn2c(Cl)cc(Cl)nc12 30678383 LCMDZGZZFUIKJQ-UHFFFAOYSA-N 246.053 1.823 0 50 BDAA in-vitro CCN1CCN(C(=O)c2ccc(C)cc2)CC1 5444332 NOCDTESGYPNAIF-UHFFFAOYSA-N 232.327 1.773 0 50 BDAA COC(=O)CCc1nc2ccccc2n1C 12428120 HQMDSKPJSFGGCV-UHFFFAOYSA-N 218.256 1.679 0 50 BDAA Cc1ccccc1CS(=O)(=O)NC1CC1 16578792 LHFTXTDREOZRDF-UHFFFAOYSA-N 225.313 1.577 0 50 BDAA C[C@@H](O)C(=O)N1Cc2cc3ccccc3nc2C1 16974644 MRXUMIRSGGUSIV-SECBINFHSA-N 242.278 1.458 0 50 BDAA CC[C@@H]1C(=O)N=C(S)N(c2ccccc2)C1=O 18122006 ADWDYPCDHYOMJO-SECBINFHSA-N 248.307 1.872 0 50 BDAA CCn1c(S(=O)(=O)O)nc2ccccc21 2361993 CPFYRNMZRZTXRQ-UHFFFAOYSA-N 226.257 1.303 0 50 BDAA in-vitro N[C@@H](CC(=O)O)Cc1ccc(Cl)cc1 2385788 LCYHDQUYYVDIPY-SECBINFHSA-N 213.664 1.685 0 50 BDAA in-vitro CC(C)(C)OC(=O)N[C@H]1C=C[C@@H](CO)C1 34619824 MVIWPMBRXBNBDX-BDAKNGLRSA-N 213.277 1.448 0 50 BDAA in-vitro CC(C)c1nccc(NCc2ncn(C)n2)n1 121037404 HFWCDEKMPZBJNM-UHFFFAOYSA-N 232.291 1.341 0 50 BDAA Cc1ccc(NC(=O)[C@H]2C[C@H](F)CN2)c(C)n1 707408742 GGTHCESAFMGRPP-GXSJLCMTSA-N 237.278 1.337 0 50 BDAA C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1CN 215740169 BWXDXUVIZLNSHM-RKDXNWHRSA-N 214.309 1.448 0 50 BDAA O=C(COc1ccccc1)N[C@H]1CCCC[C@H]1O 405612 JLPDDWKMSJOYCH-QWHCGFSZSA-N 249.310 1.485 0 50 BDAA CC(=O)NC[C@H](O)c1c[nH]c2ccccc12 408647 RPKCNFKRDJNOSS-LBPRGKRZSA-N 218.256 1.337 0 50 BDAA Cc1cc(OCC(=O)O)c2c(C)cc(=O)oc2c1 533506 KULJTNRHGAFYKM-UHFFFAOYSA-N 248.234 1.873 0 50 BDAA biogenic COc1ccc(-c2cnc(N)n2C)cc1 873791 ILHHHWSQEBWULH-UHFFFAOYSA-N 203.245 1.678 0 50 BDAA Nc1cc(Cl)c(S(=O)(=O)O)cc1Cl 1587869 SJCTXIKOXTUQHC-UHFFFAOYSA-N 242.083 1.822 0 50 BDAA CCOC(=O)C[C@H](CN)c1ccccc1 1853566 ADSZNFBIRHALJL-LLVKDONJSA-N 207.273 1.682 0 50 BDAA COCCNC(=O)Nc1ccc(C(C)=O)cc1 2850935 SKLKFGSCTWURQS-UHFFFAOYSA-N 236.271 1.657 0 50 BDAA OCCNCCCCCOc1ccccc1F 2897978 GNKXPHMMJIBMCK-UHFFFAOYSA-N 241.306 1.957 0 50 BDAA O=C(O)CC[P@@](=O)(O)[C@H](O)c1ccccc1 4481057 MRSCMHIKTQBAMY-JTQLQIEISA-N 244.183 1.423 0 50 BDAA CC[C@H](CO)NCc1ccc(OC)cc1 4837930 TVBHEFDNRRBGAK-LLVKDONJSA-N 209.289 1.556 0 50 BDAA CCOc1ccc(Cl)cc1S(N)(=O)=O 4858100 WXXABRWMBUMHCS-UHFFFAOYSA-N 235.692 1.386 0 50 BDAA COC(=O)[C@H]1CC[C@@H](C(=O)OC)CC1 100017991 LNGAGQAGYITKCW-ZKCHVHJHSA-N 200.234 1.139 0 50 BDAA Oc1cnnc(SCCc2ccccc2)n1 8670377 QAXYJUSPGKNJBF-UHFFFAOYSA-N 233.296 1.912 0 50 BDAA O=C1OCCOc2c1cnc1c(F)cccc21 53994757 SPEJBAFXDQGFPV-UHFFFAOYSA-N 233.198 1.923 0 50 BDAA O=C1[C@H]2CCCC[C@H]1[C@H](N1CCOCC1)CC2 101036858 SNFCONHORNRIMQ-RWMBFGLXSA-N 237.343 1.857 0 50 BDAA CS(=O)(=O)c1sccc1Br 39600262 NZZYSMIJYPWGLJ-UHFFFAOYSA-N 241.131 1.914 0 50 BDAA CCOC(=O)C[C@]1(C(=O)OCC)CCCC1=O 3050254 ZEAPJFYZWGYKCO-GFCCVEGCSA-N 242.271 1.242 0 50 BDAA Cc1nnc(NC(=O)NCC(F)F)s1 174155949 CFVQFYDCMOJNNV-UHFFFAOYSA-N 222.220 1.233 0 50 BDAA O=C(N[C@H]1CC(=O)N2CCCC[C@@H]12)c1ccco1 334595439 JTAFAPCFNPAQEB-UWVGGRQHSA-N 248.282 1.163 0 50 BDAA CN(C[C@H]1CCCOC1)C(=O)c1cnccc1N 127825923 DCJGXTBUQPDPDI-SNVBAGLBSA-N 249.314 1.162 0 50 BDAA Cc1nc2ccnn2cc1C(=O)N1CCC[C@@H]1C 336220186 AKVGQQXJZZPVDJ-VIFPVBQESA-N 244.298 1.662 0 50 BDAA CS[C@H](C)C(=O)N1CCC[C@@H]1CC(=O)O 262888055 HQBSJVCETNYYIS-HTQZYQBOSA-N 231.317 1.204 0 50 BDAA CCOC(=O)C(=O)c1cc(OC)ccc1OC 41279748 ZFXDELRBPYIPAX-UHFFFAOYSA-N 238.239 1.450 0 50 BDAA O[C@H]1CC23CC=CCC2(CC=CC3)[C@@H]1O 45027895 JHIXXCHDUJOBKI-ZFDZMSFRSA-N 206.285 1.785 0 50 BDAA CNc1nc(C)c(-c2cccnc2OC)s1 426496938 PEXYGMUMJBYNJM-UHFFFAOYSA-N 235.312 2.564 0 50 BDAA COc1cccc(N2C(=O)CNC[C@@H]2C)c1 84492886 FOXMDTAHWFWJSK-VIFPVBQESA-N 220.272 1.020 0 50 BDAA C[C@@]12CCN(Cc3cc[nH]n3)C[C@H]1C2(F)F 292765569 JXJMUMMJUNJTCD-NXEZZACHSA-N 227.258 1.887 0 50 BDAA O=C(NC[C@@H]1CCCOC1)c1cc(F)c[nH]1 293749924 ITDQHBHFRFZXOV-QMMMGPOBSA-N 226.251 1.310 0 50 BDAA C[C@H]1[C@@H](Cc2ccccc2)CCN1C(=O)CCN 269055623 GRBKPGYJAASFSK-GXTWGEPZSA-N 246.354 1.815 0 50 BDAA CC[C@@H]1C[C@H](C)CN1C(=O)[C@H]1CSC(=O)N1 257365159 MBCRBDMTHNKGAA-DJLDLDEBSA-N 242.344 1.458 0 50 BDAA O=C(O)c1ccc([N+](=O)[O-])c(Cl)c1[N+](=O)[O-] 145664712 LKOHTSQAIRZCCR-UHFFFAOYSA-N 246.562 1.855 0 50 BDAA CCCc1cc(CNC(=O)c2ccnnc2)on1 823020282 KJBWJYVTABWFGO-UHFFFAOYSA-N 246.270 1.347 0 50 BDAA CNC(=O)CCC(C)(C)NC1CCOCC1 823819899 WRVFIEZMYKSLOC-UHFFFAOYSA-N 228.336 1.060 0 50 BDAA C[C@H](ONC(=O)C12COC(C1)C2)c1ccncc1 1875297901 IAJVJIGXYNKBIN-FJJSSXBZSA-N 248.282 1.369 0 50 BDAA O=C(Nc1ccnnc1)c1ccnc2c1CCC2 1875332423 RDZGKOAHZZZBPL-UHFFFAOYSA-N 240.266 1.613 0 50 BDAA C[C@@H]1C[C@H]2CCCC[C@H]2N1CCS(C)(=O)=O 245343919 WLXQEAIAMZLKKI-IJLUTSLNSA-N 245.388 1.684 0 50 BDAA Cn1ncc2c1CN(C(=O)OC(C)(C)C)C2 95705164 KGBHFJOKPVPTJF-UHFFFAOYSA-N 223.276 1.671 0 50 BDAA in-vitro COC(=O)c1cc(OC)cnc1Cl 96372358 JYKTUKSGCDNJPO-UHFFFAOYSA-N 201.609 1.530 0 50 BDAA in-vitro Cn1cc(CNc2ccc(C(N)=O)c(F)c2)cn1 225535183 JKZQFQHGNKFFEI-UHFFFAOYSA-N 248.261 1.270 0 50 BDAA FC1(F)C[C@H]1OCCOc1ccnnc1 664066051 HDPKKUDXTLZZDW-MRVPVSSYSA-N 216.187 1.280 0 50 BDAA O=C(CC1=CCCC1)NC[C@H]1COCCO1 1857686181 KVYKKGRIWDVHON-NSHDSACASA-N 225.288 1.018 0 50 BDAA CCOC(=O)c1ccc2c(c1)nnn2C 161821 GMCVREKRSCYEPQ-UHFFFAOYSA-N 205.217 1.145 0 50 BDAA in-vitro O=C1OCC[C@H]1COCc1ccccc1 212879021 QHQXONYCVAWCCE-NSHDSACASA-N 206.241 1.766 0 50 BDAA O=C(O)COc1ccc(F)c(Cl)c1 1706135 JHDKSQRVPAURMA-UHFFFAOYSA-N 204.584 1.943 0 50 BDAA in-vitro CN(CCc1ncccn1)c1cncc(Cl)n1 1614692038 MSMXJTKBWOPMSI-UHFFFAOYSA-N 249.705 1.599 0 50 BDAA O=C(O)c1ccc(CNC(=O)c2ccco2)cc1 4749791 RGGHUWUWEGCYGI-UHFFFAOYSA-N 245.234 1.908 0 50 BDAA O=C(N[C@@H]1CC[C@@H](F)C1)c1ccc(O)nc1 334417138 QQZNXRIHZSQKFN-RKDXNWHRSA-N 224.235 1.408 0 50 BDAA CN1C[C@@H]2CNC[C@H]2[C@H]1c1ccccc1 238853800 LEIAGDQCKRSLTQ-YNEHKIRRSA-N 202.301 1.509 0 50 BDAA in-vitro Nc1ccc2c(c1)nc(C(F)(F)F)n2CCO 21948226 ILSAMHIFFJYSIP-UHFFFAOYSA-N 245.204 1.630 0 50 BDAA in-vitro O=c1c(O)cc(Cl)nn1-c1ccccc1 5687441 LPYTZEAWTIZMCM-UHFFFAOYSA-N 222.631 1.592 0 50 BDAA CC(C)[C@@H](c1ccc(O)cc1)[C@H](N)C(=O)O 5481919 KWYZTHVAWKERSM-QWRGUYRKSA-N 223.272 1.544 0 50 BDAA CSCCn1ccnc1-c1cc[nH]c(=N)c1 1875242496 VUNVBVROKILZIL-UHFFFAOYSA-N 234.328 1.721 0 50 BDAA CCC(CC)(CO)C(=O)NC[C@@H]1CCCOC1 408522038 CCDMMSDDOVAYDL-NSHDSACASA-N 243.347 1.328 0 50 BDAA NC(=S)NCc1ccc(Cl)cc1 2528138 CRHPDONOCLCOOR-UHFFFAOYSA-N 200.694 1.673 0 50 BDAA in-vitro COC(=O)[C@@]12CC[C@@](C)([C@@H](O)C1)C2(C)C 3865939 AHPQOPKHAHUIPN-KPXOXKRLSA-N 212.289 1.737 0 50 BDAA biogenic,in-vitro Cn1cncc1-c1nccnc1[C@@H]1CCCNC1 205689570 XASLQSXOSABSOG-SNVBAGLBSA-N 243.314 1.344 0 50 BDAA C=CC(=O)N[C@@H]1CCO[C@H](c2cccnc2)C1 820437572 YTXLJZQDZTXTMS-NEPJUHHUSA-N 232.283 1.604 0 50 BDAA Cn1cnc2c(N3CCCCC3)nccc21 20791955 ATGDLSWWKZRDOC-UHFFFAOYSA-N 216.288 1.959 0 50 BDAA CCN(C(=O)COC)c1ccccc1C 303482 FRGWSUYAISKAIW-UHFFFAOYSA-N 207.273 1.994 0 50 BDAA CNC1CC(C(=O)NCC[C@@H]2CCCCO2)C1 693544268 JFPHFAZQBPFXMJ-MCIGGMRASA-N 240.347 1.060 0 50 BDAA O=C(CCC1CCC1)Nc1cc(C(=O)O)[nH]n1 902673413 VMJHYJWAIKHZRF-UHFFFAOYSA-N 237.259 1.627 0 50 BDAA C[C@]1(N)CCCC[C@@H]1C(=O)Nc1nccs1 864092694 UHCUABREDFTWMZ-KCJUWKMLSA-N 239.344 1.989 0 50 BDAA O=C(CCn1ccc2cccnc21)N1CCC1 2325771120 XFBIMOPZSDXPMU-UHFFFAOYSA-N 229.283 1.659 0 50 BDAA CCn1nc([C@@H](C)C(=O)O)c2ccccc2c1=O 295526 XAXREQRLDORKRY-MRVPVSSYSA-N 246.266 1.605 0 50 BDAA COc1cccc(N[C@@H]2C=CS(=O)(=O)C2)c1 1236237 SOKNPLXBXVFFEO-SNVBAGLBSA-N 239.296 1.418 0 50 BDAA CCOC(=O)C(=O)Nc1ccccc1CC 1624018 YZIPUQIUGPKDOM-UHFFFAOYSA-N 221.256 1.751 0 50 BDAA NCCCCC(=O)OCc1ccccc1 2560807 ISJBOPRRDLXXCI-UHFFFAOYSA-N 207.273 1.859 0 50 BDAA in-vitro CC[C@@H]1COCc2nnc(Cn3cccn3)n21 2356144017 GUAWJOOEOHUOOC-SECBINFHSA-N 233.275 1.004 0 50 BDAA COCc1nnc(S)n1-c1ccccc1 6533607 PRXNKTGXESJDAU-UHFFFAOYSA-N 221.285 1.702 0 50 BDAA CNC(=O)c1nc(-c2ccccc2)no1 6743765 YCZATJDOBZWHQF-UHFFFAOYSA-N 203.201 1.096 0 50 BDAA CCNS(=O)(=O)Cc1ccccc1Cl 59291742 VOUKBLSYVWTKDW-UHFFFAOYSA-N 233.720 1.779 0 50 BDAA CC(C)N(Cc1nccn1C)[C@@H]1CCCNC1 67755815 DTCRLRJKPOLLDC-GFCCVEGCSA-N 236.363 1.383 0 50 BDAA CC1=c2ccccc2=NC1=C1C=CN(C)C=C1 22016733 UXCXBXAAVVXWSR-UHFFFAOYSA-N 222.291 1.717 0 50 BDAA Cc1cccc(N2CC[C@@H](NCCC(=O)O)C2)c1 259420953 SZLLFTOMSULIPF-GFCCVEGCSA-N 248.326 1.638 0 50 BDAA C[C@@H]1CCCN(c2ncc(F)cn2)[C@@H]1C(=O)O 235329333 YIZWCMBJNCCKGX-APPZFPTMSA-N 239.250 1.305 0 50 BDAA O[C@@H]1CN(CC2=CCCCC2)CC12CC2 335238687 FDKMBLAOUNDWLB-GFCCVEGCSA-N 207.317 1.944 0 50 BDAA Nc1nc(NCc2cccs2)c2cn[nH]c2n1 32511841 FXBKJMSSMIPFSX-UHFFFAOYSA-N 246.299 1.609 0 50 BDAA Cc1ccn(C)c1C(=O)N[C@H]1CC[C@H](F)C1 335313657 OCURSNDRJIPSTB-UWVGGRQHSA-N 224.279 1.954 0 50 BDAA CC[C@H](NC(=O)OC(C)(C)C)C(=O)N(C)OC 38813927 UETSWVCUPQBUGT-QMMMGPOBSA-N 246.307 1.310 0 50 BDAA C[C@@H]1COCC[C@H]1NC(=O)CC(C)(F)F 335862244 CWROGVCYMIFBRZ-HTQZYQBOSA-N 221.247 1.573 0 50 BDAA Cc1csc([C@H](C)NC(=O)c2cnn[nH]2)n1 82397584 PPTNUILNJMZXFR-LURJTMIESA-N 237.288 1.061 0 50 BDAA c1ccc(N2CCN3CCCC[C@H]3C2)nc1 264832891 IFHUKUKTYQUIAK-LBPRGKRZSA-N 217.316 1.756 0 50 BDAA CCOC(=O)NCCCCCNC(=O)OCC 44082671 MYBXBGYKKLQXEP-UHFFFAOYSA-N 246.307 1.649 0 50 BDAA CCO[C@@H](C)C(=O)N(C)CCCn1cccn1 426419676 CVSQALKVVHASLQ-NSHDSACASA-N 239.319 1.157 0 50 BDAA C[C@H](c1ccc(F)cc1)N1CCC[C@H](O)C1=O 148476203 IFGZRWAEKGVSCT-SKDRFNHKSA-N 237.274 1.870 0 50 BDAA Cc1nccc(N2CC(C)(C)[C@@](C)(O)C2)n1 91793184 ALWIWCRGONUXCU-LBPRGKRZSA-N 221.304 1.382 0 50 BDAA O=C1Nc2cc(F)ccc2C12CCOCC2 255187162 BPZBKYJWOYTKBI-UHFFFAOYSA-N 221.231 1.826 0 50 BDAA CCOC(=O)c1cnc2cc(N)cnc2c1 584907070 FRWYULIBNJYRHU-UHFFFAOYSA-N 217.228 1.389 0 50 BDAA CC(C)[C@H](N)C1(O)CC(CF)(CF)C1 958527531 BSCAPKZOQLDKMF-QMMMGPOBSA-N 207.264 1.420 0 50 BDAA c1cnc(N2CCC[C@H](n3ccnn3)CC2)nc1 895104564 IWDQNJJXRKJPGR-NSHDSACASA-N 244.302 1.300 0 50 BDAA C[C@H](Cc1ccccc1O)NCC(C)(C)O 1775992468 SSJAJXRKQSXWLC-SNVBAGLBSA-N 223.316 1.684 0 50 BDAA Cc1ncccc1CN[C@H]1CCCC[C@@H]1O 164086688 CHOBMJKZEWDTKB-STQMWFEESA-N 220.316 1.783 0 50 BDAA O=C(NC[C@H]1CCOC1)c1cncnc1C1CC1 1337689254 XFPFBGIMOQDTBI-SECBINFHSA-N 247.298 1.120 0 50 BDAA Cc1cc(-n2c(C)cc(C(=O)O)c2C)nn1C 304194582 JOTHYIUYKLPQDD-UHFFFAOYSA-N 233.271 1.834 0 50 BDAA CC1CCC(NC(=O)CCCCC(N)=O)CC1 170602035 OHEGZXCCOOQNEA-UHFFFAOYSA-N 240.347 1.727 0 50 BDAA CON(C)C(=O)CCC(=O)OC(C)(C)C 192377301 WFPAIHVCLZLRLP-UHFFFAOYSA-N 217.265 1.128 0 50 BDAA in-vitro C=CC(=O)N[C@H]1CCO[C@@H](C(C)(C)C)C1 721884412 BRQODBMGIUXGMW-VHSXEESVSA-N 211.305 1.882 0 50 BDAA CN(C)CC[C@@H]1CCCCN1Cc1ncc[nH]1 72425301 ITYXKAQHPIPOCR-LBPRGKRZSA-N 236.363 1.716 0 50 BDAA CCOC(=O)[C@H]1Cc2cc(F)ccc2NC1=O 585139536 VDYRPLORMPCIKW-VIFPVBQESA-N 237.230 1.500 0 50 BDAA c1ncc(OCc2nc3c(o2)CCCC3)cn1 901702881 DXTKLKYSOWVHKR-UHFFFAOYSA-N 231.255 1.922 0 50 BDAA CCOC(=O)C[C@H](N)c1cccc(O)c1 53413 PDADOBFUFCHAHV-JTQLQIEISA-N 209.245 1.345 0 50 BDAA in-vitro COc1ccc(-c2cc(C(=O)O)nn2C)cc1 4384354 SMMCMCIJHBQWLN-UHFFFAOYSA-N 232.239 1.794 0 50 BDAA in-vitro CC(C)=CCN1CCC2(CC[C@H](CN)O2)CC1 1800414534 SHUSIQXODZKCSS-CYBMUJFWSA-N 238.375 1.925 0 50 BDAA CC[C@@H](CC(F)(F)F)NC(=O)c1cc[nH]n1 330864325 NCPQERRAJNMVTL-LURJTMIESA-N 235.209 1.871 0 50 BDAA CCOC(=O)c1c[nH]c2cc(OC)ccc2c1=O 10013837 GWLDDWJZROMBRD-UHFFFAOYSA-N 247.250 1.713 0 50 BDAA biogenic,in-vitro C[C@H]1CN(C[C@@H](O)COC(C)(C)C)C[C@@H](C)O1 20725994 FDYNXVJAZKQTGN-GRYCIOLGSA-N 245.363 1.272 0 50 BDAA C[C@H]1SCCn2c(CCn3cccn3)nnc21 1775977441 GTEBVANHXUPZRR-SECBINFHSA-N 249.343 1.525 0 50 BDAA c1ccc(OCCCN2CCOCC2)cc1 19595469 XXPALPCSRNTJKT-UHFFFAOYSA-N 221.300 1.788 0 50 BDAA N=C(NO)c1ccc(C(F)(F)F)cn1 2557699 IOVAOMNWIMZGCG-UHFFFAOYSA-N 205.139 1.405 0 50 BDAA in-vitro NC(=O)c1ccc(OC[C@H]2CCCO2)cc1 3422066 NBXYEYDZHYVHFD-LLVKDONJSA-N 221.256 1.343 0 50 BDAA in-vitro C[C@@H]1C(=O)NC(=O)N1c1ccc(Cl)cc1 4219003 YRTFBBSKIRZNAW-ZCFIWIBFSA-N 224.647 1.785 0 50 BDAA in-vitro O=C(O)c1ccc(OC2CCOCC2)cc1 12370466 MPNYLYRGNCZFFH-UHFFFAOYSA-N 222.240 1.943 0 50 BDAA in-vitro Cc1nc([C@@H](C)N[C@@H]2CCC[C@@H]3C[C@@H]32)n[nH]1 392392904 WNAZYNKTBYHFMX-CZULRBLNSA-N 220.320 1.952 0 50 BDAA COC(=O)c1cc(F)cc(C2(N)CC2)c1 1857778296 VZLHXJNHHWHIHA-UHFFFAOYSA-N 209.220 1.560 0 50 BDAA C[C@@H](NC(=O)c1ccncc1)[C@H]1CCCO1 4805804 SGNRFJFPYSQANW-MWLCHTKSSA-N 220.272 1.379 0 50 BDAA c1nc(NCc2c[nH]nn2)c2sccc2n1 309598990 JKTOOEMUUJXRKW-UHFFFAOYSA-N 232.272 1.422 0 50 BDAA COCc1nc(-c2ccc(F)cc2F)nn1C 2100483645 FOAWDRRMXZLWHQ-UHFFFAOYSA-N 239.225 1.907 0 50 BDAA CCC[C@@H](NC(=O)c1ccco1)C(=O)O 299451 PUKFQEGGUFUFMY-SSDOTTSWSA-N 211.217 1.263 0 50 BDAA Cc1cc(Cl)ccc1NC(=O)C(N)=O 2900462 VHALJASHQHPKHL-UHFFFAOYSA-N 212.636 1.072 0 50 BDAA Cc1ccc(S(=O)(=O)n2cccn2)c(C)c1 6726731 KEQZEVRERFXGSW-UHFFFAOYSA-N 236.296 1.737 0 50 BDAA COc1cccc(Cn2cccc(N)c2=O)c1 50445558 GAPHMFXJVLKERD-UHFFFAOYSA-N 230.267 1.487 0 50 BDAA Cc1[nH]c2nc(-c3ccco3)nn2c(=O)c1C 100999007 AFALHFGOBZJSMV-UHFFFAOYSA-N 230.227 1.294 0 50 BDAA O=C1C[C@H]2COC[C@H](C1)N2Cc1ccccc1 100008704 QNGMGMDGAYWQHD-STQMWFEESA-N 231.295 1.619 0 50 BDAA CN(CCCC(=O)O)C(=O)[C@@H]1[C@H]2CCC[C@H]21 249954722 BGHBDYSHFUAKMT-JZYVYDRUSA-N 225.288 1.356 0 50 BDAA COC(=O)c1c[nH]c(=O)c(C(F)(F)F)c1 143510991 ZHQOFHIEYMYCEK-UHFFFAOYSA-N 221.134 1.180 0 50 BDAA COc1ccc(-c2ccccc2CO)nn1 67696304 HCZWQXMNWJKTNW-UHFFFAOYSA-N 216.240 1.645 0 50 BDAA CC[C@@H]1N=C(O)N(c2cncc(F)c2)C1=O 328595459 VOBOINVGWNUCJE-QMMMGPOBSA-N 223.207 1.260 0 50 BDAA Cc1ccc(F)cc1-c1nnc(C(=O)O)o1 128221907 VZIMINPJDSNVQI-UHFFFAOYSA-N 222.175 1.882 0 50 BDAA COc1ncnc(C)c1Br 66054973 YDPPNMNAHGZFDJ-UHFFFAOYSA-N 203.039 1.556 0 50 BDAA in-vitro C[C@@H](O)c1cn(Cc2ccccc2)nn1 9460696 MRHOPRBQUJHPOX-SECBINFHSA-N 203.245 1.380 0 50 BDAA C[C@@H](CCC(N)=O)C(=O)c1ccccc1 301186 DMYKTBJDQFBOGE-VIFPVBQESA-N 205.257 1.771 0 50 BDAA biogenic COCc1ncsc1C(=O)NC1CCC1 283982413 MTXTZEJJWFCSNT-UHFFFAOYSA-N 226.301 1.572 0 50 BDAA CCOC(=O)c1cc(N)nc(Cl)c1 31671505 ZFTAEJJVVQTXKD-UHFFFAOYSA-N 200.625 1.494 0 50 BDAA CC1(C)S[C@@H](c2cccnc2)N[C@@H]1C(=O)O 4640739 WFIBNIODPWJRHK-BDAKNGLRSA-N 238.312 1.648 0 50 BDAA C[C@H]1[C@@H](C(=O)N2CC3(CC3)C2)C1(F)F 335391309 NGJWXLDZLUZVLW-BQBZGAKWSA-N 201.216 1.510 0 50 BDAA Cc1ccc(CN2CCN(C)[C@H](CCO)C2)o1 39413500 YYMGKCIHRLHNCI-GFCCVEGCSA-N 238.331 1.086 0 50 BDAA CN(Cc1ccco1)C(=O)c1cc[nH]c(=O)c1 158063815 ISHZGDAFEHZORN-UHFFFAOYSA-N 232.239 1.240 0 50 BDAA CC(C)(C)OC(=O)N[C@@H]1CC[C@@H]2CNC[C@@H]2C1 32627140 MAKONFGDMPDBED-OUAUKWLOSA-N 240.347 1.899 0 50 BDAA COc1cc(C(=O)O)ccc1-c1cn[nH]c1 218572013 BTGGAEHYDAHFAG-UHFFFAOYSA-N 218.212 1.784 0 50 BDAA CCOC(=O)[C@@H](N)c1ccncc1Cl 514251252 UZBGFTWHGPPNLK-QMMMGPOBSA-N 214.652 1.298 0 50 BDAA C[C@@H]1[C@@H](C(=O)O)CN1C(=O)OC(C)(C)C 238433606 GLXXUWWAQCAPNM-RQJHMYQMSA-N 215.249 1.326 0 50 BDAA CCOC(=O)c1ccc2c(c1)NC(=O)C2 95635229 SDMAVFXBWFYTCI-UHFFFAOYSA-N 205.213 1.358 0 50 BDAA in-vitro COC(=O)Cc1cnn(Cc2ccccc2)c1 261202595 CMRNGGQIHWBPSQ-UHFFFAOYSA-N 230.267 1.647 0 50 BDAA C[C@@H]1CN(c2ncccn2)CCC1(F)F 290946627 CIFSFJXYQPORCT-MRVPVSSYSA-N 213.231 1.958 0 50 BDAA C[C@@H]1CN(CCN)Cc2ccccc2O1 299765357 AGOHWNHZCFMKAG-SNVBAGLBSA-N 206.289 1.228 0 50 BDAA CC(C)n1cnnc1[C@H](C)NC1CCOCC1 822280858 ABDVEVGEBDWKOG-JTQLQIEISA-N 238.335 1.689 0 50 BDAA CN(C)c1ccc(-c2cc(=O)[nH]c(N)n2)cc1 65405335 NPPVWQLQRXKOHK-UHFFFAOYSA-N 230.271 1.085 0 50 BDAA Nc1ncc(C(=O)[C@@H]2CCCOC2)s1 950757204 GXWBBMPHNDKTRT-ZCFIWIBFSA-N 212.274 1.335 0 50 BDAA Cc1cncc(CC(=O)Nc2n[nH]c(C)c2C)c1 1875263071 AQTIJMXTWLUUNU-UHFFFAOYSA-N 244.298 1.911 0 50 BDAA C=CC(=O)N(C)Cc1ccc(N(C)C)nc1 1875367250 GSQPYSBTVYHTKW-UHFFFAOYSA-N 219.288 1.292 0 50 BDAA CC[C@@H](N)C1(O)CC(C)(C)NC(C)(C)C1 958527856 GQPHPFDKRKGWNN-SECBINFHSA-N 214.353 1.395 0 50 BDAA CC1=C(C(=O)N(C)Cc2cccnc2)OCCO1 952976406 FKURCMOWOIYCTP-UHFFFAOYSA-N 248.282 1.318 0 50 BDAA C=CC(=O)N[C@@H]1CCC[C@@H]1Cc1cnn(C)c1 1335287125 KGLUFNFQXPQXSG-VXGBXAGGSA-N 233.315 1.434 0 50 BDAA Cc1nc(CN(C)CCCn2ccnc2C)no1 136298303 AGWDZXQMGOQGLO-UHFFFAOYSA-N 249.318 1.405 0 50 BDAA CC[C@H](N)C(=O)Nc1cnc2onc(C)c2c1 170049098 LLDBKSKICLNVJI-VIFPVBQESA-N 234.259 1.207 0 50 BDAA Cc1cc(O)ccc1NC(=O)Nc1ncnn1C 170604286 HSGCVBCRUYMHIL-UHFFFAOYSA-N 247.258 1.473 0 50 BDAA Cc1nc(=NCc2ncc3c(n2)CCC3)s[nH]1 408523366 JFUMVQCUPULQPI-UHFFFAOYSA-N 247.327 1.159 0 50 BDAA C[C@@H](C(N)=O)[S@](=O)Cc1ccccc1Cl 191208136 WBTRJXITZRVHKK-NZFNHWASSA-N 245.731 1.463 0 50 BDAA Cc1cc(NCCc2ccns2)ncn1 709996619 KPWBJJAJCILNFY-UHFFFAOYSA-N 220.301 1.896 0 50 BDAA CC(C)(O)Cn1nnc(-c2ccsc2)n1 193407379 KJYBFGQZAWTDMK-UHFFFAOYSA-N 224.289 1.173 0 50 BDAA O[C@]1(c2ccccc2Br)CCNC1 199765408 KPEVBJKIOVQBBD-SNVBAGLBSA-N 242.116 1.630 0 50 BDAA c1cn(C[C@@H]2CCOC2)c(-c2cnc[nH]2)n1 1875245909 DJQVEFMWAXMQNO-VIFPVBQESA-N 218.260 1.310 0 50 BDAA CC(C)(C)c1cc(CO)c(O)c(CO)c1 186358 SIBBGGADHQDMHI-UHFFFAOYSA-N 210.273 1.674 0 50 BDAA in-vitro CC(=O)c1cnc(N2CCC(CO)CC2)nc1C 1704326225 RREICZCQSVIDPF-UHFFFAOYSA-N 249.314 1.196 0 50 BDAA O[C@@H](Cc1ccncn1)c1ccccc1 1494972 JRVGCMBZIWTFKD-LBPRGKRZSA-N 200.241 1.753 0 50 BDAA in-vitro CCOC(=O)C[C@@H](N)c1ccc(F)cc1F 2582552 VNSICQFDYLZXLG-SNVBAGLBSA-N 229.226 1.918 0 50 BDAA in-vitro C[C@H](O)CN(C)Cc1cn(C)nc1C(C)(C)C 130764819 QFGPOGDZCVTLFT-JTQLQIEISA-N 239.363 1.530 0 50 BDAA CO[C@H](C)C(=O)NCCNC1CCCCCC1 159728140 MEGDLMMISJQQJU-LLVKDONJSA-N 242.363 1.450 0 50 BDAA CC(C)(C)c1c(O)[nH]c(=S)[nH]c1=O 5080516 YXDGMKQLCZUNBS-UHFFFAOYSA-N 200.263 1.436 0 50 BDAA C1CO[C@@H](COCCC2CCNCC2)C1 14632386 JTROWEUMRQNJCF-GFCCVEGCSA-N 213.321 1.572 0 50 BDAA COC(=O)c1ccc2c(=O)[nH]c(C)nc2c1 19415781 XZFQNRLWZDAFIR-UHFFFAOYSA-N 218.212 1.018 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1C[C@@H]2[C@@H](CO)[C@@H]2C1 100123424 JVIDPFGQYMFQDZ-BRPSZJMVSA-N 213.277 1.092 0 50 BDAA in-vitro c1ccc2c(N3CCNCC3)ccnc2c1 6062646 CGSWRHKBLLDUHO-UHFFFAOYSA-N 213.284 1.644 0 50 BDAA in-vitro O=C(O)c1cn[nH]c1-c1cccc(F)c1 8700076 HJVSMYJDZQWISE-UHFFFAOYSA-N 206.176 1.914 0 50 BDAA in-vitro CC[C@](C)(O)Cc1cn(-c2cccnc2)nn1 585091515 PNPUVEUBFVVRMI-LBPRGKRZSA-N 232.287 1.366 0 50 BDAA Cc1ccccc1CC(=O)NC[C@@H]1CCCO1 6742496 AUIYNSJJQYJXPN-ZDUSSCGKSA-N 233.311 1.833 0 50 BDAA Cn1cc[n+](C)c1SC[C@@H](O)c1ccccc1 331443 FNCILXYOAYNHKV-GFCCVEGCSA-N 249.359 1.675 0 50 BDAA OCCNc1ncnc2c1oc1ccccc12 2448788 GFPYQSQLQJCVQA-UHFFFAOYSA-N 229.239 1.780 0 50 BDAA c1cnn(Cc2nnnn2C2CCCCC2)c1 2325799104 UVDPPIUQVJCWAF-UHFFFAOYSA-N 232.291 1.423 0 50 BDAA O=C(O)c1ccc(CN2CCOCC2)cc1 86693 QYBXZYYECZFQRX-UHFFFAOYSA-N 221.256 1.217 0 50 BDAA Cc1cc(C(=S)N2CCOCC2)c(C)n1C 303194 GUALEFUSOGVQNR-UHFFFAOYSA-N 238.356 1.650 0 50 BDAA COC(=O)c1cc(NC(C)=O)ccc1C 393208 RFSDXBQPVJXKRJ-UHFFFAOYSA-N 207.229 1.740 0 50 BDAA O=C(c1ccc2c(c1)OCCO2)n1cccn1 2781148 WWWPOUUZAZDOKW-UHFFFAOYSA-N 230.223 1.343 0 50 BDAA OCCOc1c(Cl)cc(CO)cc1Cl 2848091 AMRQOZIYGZPNPW-UHFFFAOYSA-N 237.082 1.857 0 50 BDAA CCc1cccc2c(C(C)=O)cn(CC(N)=O)c12 4384759 RAKSMAMQURMZIJ-UHFFFAOYSA-N 244.294 1.892 0 50 BDAA O=C(NCCN1CCCC1)c1ccccc1F 4560825 PWPVUCPXTWEMSV-UHFFFAOYSA-N 236.290 1.651 0 50 BDAA Cc1ccnc(NC(=O)c2ccnn2C)c1 6699192 XKJPIGXANNRJQT-UHFFFAOYSA-N 216.244 1.376 0 50 BDAA CCCc1noc([C@@H](C)N2CCC[C@@H](O)C2)n1 229120146 HWGVIKQSJNTHQJ-NXEZZACHSA-N 239.319 1.540 0 50 BDAA NS(=O)(=O)c1cc(Cl)c(Cl)cc1F 100918920 YUNFSYHANIFFLS-UHFFFAOYSA-N 244.074 1.780 0 50 BDAA O=C1CC(C(=O)Nc2ccc(F)cc2)C1 136032021 CRNFIMADGGVHPE-UHFFFAOYSA-N 207.204 1.743 0 50 BDAA COc1cc(CCN)c(OC)c(C)c1C 27302343 NFOHGLKGLZIHJQ-UHFFFAOYSA-N 209.289 1.822 0 50 BDAA in-vitro CC(C)NCCN(C)C(=O)OC(C)(C)C 123845120 MOLNISCZMZHODP-UHFFFAOYSA-N 216.325 1.851 0 50 BDAA Nn1c(-c2cccs2)nc2ccccc2c1=O 31619 ZYHGIHBOXXBDPR-UHFFFAOYSA-N 243.291 1.839 0 50 BDAA N[C@@H](Cc1c[nH]c2cc(F)ccc12)C(=O)O 56393 YMEXGEAJNZRQEH-VIFPVBQESA-N 222.219 1.261 0 50 BDAA biogenic,in-vitro C[C@@H]1[C@@H](O)CC[C@]1(C(=O)O)c1ccccc1 4011441 METRELNUPXWZHY-SUZMYJTESA-N 220.268 1.800 0 50 BDAA biogenic C/[N+]([O-])=c1\c(=O)c2cccc3cccc1c32 33847118 VWNIZEQLKZZDSS-WYMLVPIESA-N 211.220 1.129 0 50 BDAA CNC(=O)N1CCC[C@@H](C(F)(F)F)[C@@H]1C 334539565 DAUKZJMEEGKJIK-NKWVEPMBSA-N 224.226 1.989 0 50 BDAA Cc1[nH]ccc1C(=O)N(C)CC(F)F 334876933 FDRLNACMGVPBFY-UHFFFAOYSA-N 202.204 1.660 0 50 BDAA Cc1nc(C)c(C(=O)N[C@@H]2CC[C@@H](F)C2)o1 336519606 XLHFDMOLVHHPBV-RKDXNWHRSA-N 226.251 1.912 0 50 BDAA CN(CC(F)F)C(=O)[C@@H](N)Cc1ccccc1 133266285 PTZMODSRVRCKFB-JTQLQIEISA-N 242.269 1.280 0 50 BDAA CCOC(=O)[C@H](C(C)=O)[C@@H](CC)C(=O)OCC 44125456 FRFQJMSSTVFCFS-NXEZZACHSA-N 244.287 1.344 0 50 BDAA Cc1ccc2c(c1)O[C@H](C)C(=O)N2CC(=O)O 45796195 WEJIZGLLPNLQKQ-MRVPVSSYSA-N 235.239 1.194 0 50 BDAA COC(=O)c1sc(N)nc1C(F)(F)F 85397196 MZIUIFSHEVIMRL-UHFFFAOYSA-N 226.179 1.531 0 50 BDAA CCN[C@H]1Cc2cc3nc(N)sc3cc2C1 142416423 GTXFOEHPKNATLV-VIFPVBQESA-N 233.340 1.955 0 50 BDAA O=C1[C@@H]2CC=CC[C@H]2C(=O)N1C[C@H]1CCCO1 239174614 QHPIEADHRQVPCV-GMTAPVOTSA-N 235.283 1.117 0 50 BDAA O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1Cc1ccco1 239302562 FKTUVJLXWJRWPY-GAIPPQHRSA-N 243.262 1.587 0 50 BDAA COc1cc2ccccc2c(C(=O)O)n1 95707798 LDKMAQZTEXDDQH-UHFFFAOYSA-N 203.197 1.942 0 50 BDAA CC(=O)O[C@@H]1C=C[C@@H]2[C@@H]1[C@H]1C=C[C@H]2C12OCCO2 253489940 GXDDVBOKXXNEHU-ZOLYEBIHSA-N 248.278 1.279 0 50 BDAA COC(=O)[C@H]1[C@H](C)[C@H]2CC[C@@]1(C)CC2=O 257356937 LFCRFMXPHJHWJU-HVSQXUEJSA-N 210.273 1.801 0 50 BDAA CCc1nc(NCC[C@H]2CCCOC2)no1 534581925 KALKTCJNYVDCJM-SECBINFHSA-N 225.292 1.861 0 50 BDAA COC(=O)/C=C/CNC(=O)[C@H](C)C1=CCCC1 1875333167 GDWBULZIRKBZPL-VHODGJRUSA-N 237.299 1.578 0 50 BDAA C=CC(=O)NC[C@@H](C(=O)N(C)C)c1ccccc1 1875375816 JCVUXWLRWXYUTM-GFCCVEGCSA-N 246.310 1.161 0 50 BDAA Cc1cnc(N2CCCN(C)CCC2)nc1 1875289435 RRZUEENVJTWKMZ-UHFFFAOYSA-N 220.320 1.317 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@@]2(CC(=O)CO2)C1 72194287 PBIPOVUIKARFCM-GFCCVEGCSA-N 241.287 1.355 0 50 BDAA in-vitro N[C@H](C1CCCCCC1)C1(O)CCNCC1 958527959 JSQBPAKASANOFZ-GFCCVEGCSA-N 226.364 1.399 0 50 BDAA C=CC(=O)NC1(C)Cc2ccccc2C1 1335317059 SCRFEWBJVKOOFI-UHFFFAOYSA-N 201.269 1.846 0 50 BDAA Cn1ccc2nc(Br)cnc21 40448941 HCNWBBQXABEWMZ-UHFFFAOYSA-N 212.050 1.731 0 50 BDAA in-vitro CC(C)[C@H]1CN(Cc2cccnc2)C[C@@H]1C(=O)O 1565527042 JRJYBGQWAFYUFO-OLZOCXBDSA-N 248.326 1.870 0 50 BDAA CC(C)(C)OC(=O)N1CC(C2CCNCC2)C1 84303639 NVJNOFWSEGNPKX-UHFFFAOYSA-N 240.347 1.853 0 50 BDAA in-vitro O=C(Nc1ccnnc1)OCC(F)(F)F 701854837 SZAGIUKQMDXCAR-UHFFFAOYSA-N 221.138 1.587 0 50 BDAA O=C1NCCN1CCCOCc1ccccc1 95511908 UIBYYNXHXBELTM-UHFFFAOYSA-N 234.299 1.619 0 50 BDAA CSc1nc(C)c2ccc(=O)[nH]c2n1 95635498 QELLOHDXPWBISF-UHFFFAOYSA-N 207.258 1.348 0 50 BDAA in-vitro Cc1cnc(CNC(=O)OC2CCC2)[nH]1 585134679 GEFLOXSODQBWDH-UHFFFAOYSA-N 209.249 1.497 0 50 BDAA C[C@@]1(Cc2nn[nH]n2)CC1(Cl)Cl 408502834 ULKZGNMUARNKJX-RXMQYKEDSA-N 207.064 1.326 0 50 BDAA Cc1ccc(NC(=O)NN2CCOCC2)s1 225837158 FNFMYLSFIKEBBE-UHFFFAOYSA-N 241.316 1.425 0 50 BDAA COc1ccc(N2CCN(CC3CC3)CC2)cn1 1857741202 INSJOGQFDSSVNA-UHFFFAOYSA-N 247.342 1.622 0 50 BDAA c1cnn(CCn2ccnc2-c2nccs2)c1 1875247066 JVANOWALYWILHD-UHFFFAOYSA-N 245.311 1.903 0 50 BDAA COc1cccc(/C=C/C=C(C(=O)O)C(=O)O)c1 4503143 MGLHHXROZCJFQL-HWKANZROSA-N 248.234 1.804 0 50 BDAA in-vitro C[C@H](O)COC(=O)c1cc2ccncc2s1 838178150 JLLKZYJQYQRCLH-ZETCQYMHSA-N 237.280 1.834 0 50 BDAA CN(C(=O)c1cccn(C)c1=O)C1CCCC1 264903858 NWPWXANFPJQZME-UHFFFAOYSA-N 234.299 1.400 0 50 BDAA NCc1cccc(NC(=O)c2cccnc2)c1 12879567 VDVWTXYIYATUAS-UHFFFAOYSA-N 227.267 1.793 0 50 BDAA CC[C@@H](C)NC(=O)c1ccc(-n2cnnn2)cc1 12323029 GULJHILIAGPFGY-SECBINFHSA-N 245.286 1.191 0 50 BDAA CC(C)Oc1ccc(C(=O)Nc2cnn[nH]2)cc1 935597287 BYUBDVAXAOKSRV-UHFFFAOYSA-N 246.270 1.844 0 50 BDAA COCCNC(=O)Nc1cccc(C)c1 9875951 FOFKROKAEUNVEL-UHFFFAOYSA-N 208.261 1.763 0 50 BDAA O=C(O)[C@@H]1CCCN1c1ncnc2[nH]ccc12 263401685 JGEUAFGKVBZAKN-QMMMGPOBSA-N 232.243 1.011 0 50 BDAA CCc1ccc2c(c1)[C@H](NC(C)=O)C(=O)N2CC 117575 GFDAKYYSCBUXDF-ZDUSSCGKSA-N 246.310 1.793 0 50 BDAA CCOC(=O)C(=O)N1CC=Cc2ccccc21 3625997 WTLJHBLVUSNPSV-UHFFFAOYSA-N 231.251 1.610 0 50 BDAA CCCOc1nc(C)cc(COC)c1C(N)=O 4593966 KJNCIQVAKJWURW-UHFFFAOYSA-N 238.287 1.424 0 50 BDAA COc1nccc(C(F)(F)F)c1C(N)=O 126890 RRGITINWTJJJLD-UHFFFAOYSA-N 220.150 1.208 0 50 BDAA O=C(O)c1cc(Br)ccn1 151256 RPHHYRNGCJYQSP-UHFFFAOYSA-N 202.007 1.542 0 50 BDAA in-vitro CN(C)c1cnn(-c2ccccc2)c(=O)c1Cl 272104 HMJHBWNOBINIKP-UHFFFAOYSA-N 249.701 1.952 0 50 BDAA Cc1c(C=O)c2ccccc2n1CC(=O)O 317369 SPDRKMLFDFIREG-UHFFFAOYSA-N 217.224 1.847 0 50 BDAA Cc1cc(C)cc(C(=O)n2cnnc2N)c1 496741 DCEIJDRLZJWLKF-UHFFFAOYSA-N 216.244 1.166 0 50 BDAA Cc1c(C)c(C)c(S(=O)(=O)NN)c(C)c1C 2569084 AFWXWVWVTZYRDF-UHFFFAOYSA-N 242.344 1.381 0 50 BDAA COC(=O)c1ccc2cc(C(=O)OC)[nH]c2c1 4235031 WBAMUOTUHSKBPC-UHFFFAOYSA-N 233.223 1.741 0 50 BDAA C[C@H]1CCCc2sc3ncn(N)c(=N)c3c21 4812060 XFFCZJBDIAJZCY-LURJTMIESA-N 234.328 1.731 0 50 BDAA C[C@H]1CCCCN1CCNC(=O)[C@H]1CCCO1 248106044 PEIFNWNJZFHQEA-NWDGAFQWSA-N 240.347 1.156 0 50 BDAA O=c1[nH]cnc2cc(C(F)(F)F)ccc12 26894404 PPQZFZZPLINSJL-UHFFFAOYSA-N 214.146 1.942 0 50 BDAA COc1ccc(F)c(CC(=O)O)c1F 2527831 KIUMRKHFRAIFFF-UHFFFAOYSA-N 202.156 1.601 0 50 BDAA C[C@@H]1CN(CCSC(C)(C)C)C[C@H](CO)O1 252499601 SCQRQNCCJODTPG-GHMZBOCLSA-N 247.404 1.600 0 50 BDAA Oc1nc(-c2cnn3ccccc23)ncc1F 118693833 GXUBKPQSCCSFNS-UHFFFAOYSA-N 230.202 1.636 0 50 BDAA C[C@H](C(=O)NCCCC(=O)O)c1ccsc1 123505738 YUHSDTFAYRWBTB-QMMMGPOBSA-N 241.312 1.833 0 50 BDAA COc1cccc(C[C@H](CC(=O)O)C(=O)O)c1 249052 FMZYGPLENOEZAC-SECBINFHSA-N 238.239 1.413 0 50 BDAA C=CC(=O)N1CCO[C@@H](Cc2ccccc2)C1 863971341 PKCWMKAIEHBDGL-ZDUSSCGKSA-N 231.295 1.643 0 50 BDAA O=C1NCC2(CCN(Cc3ccccc3)CC2)O1 3641757 IUIWIPRVGAAEOH-UHFFFAOYSA-N 246.310 1.761 0 50 BDAA C[C@](O)(CNCC1(O)CCC1)c1ccccc1 127447169 SUVRRUCPKDBYGF-ZDUSSCGKSA-N 235.327 1.399 0 50 BDAA COC(=O)c1nc(N)sc1[C@@H]1CCOC1 234595227 ZNQSJEUIZCSWAC-RXMQYKEDSA-N 228.273 1.016 0 50 BDAA CC[C@H]1CC[C@@H](C(=O)N2CC(OC(F)F)C2)O1 437559001 PEVQSUYQCPFNOI-CBAPKCEASA-N 249.257 1.394 0 50 BDAA O=C1Nc2cc(Cl)ccc2[C@]12CCNC2 211564001 PFOPXMCPUFTBNK-LLVKDONJSA-N 222.675 1.523 0 50 BDAA COC(=O)[C@](O)(c1ccccc1)C(C)C 39619006 MXJVHJNZKMJCMC-GFCCVEGCSA-N 208.257 1.703 0 50 BDAA Cn1ccc(C(=O)NC2CC(C)(F)C2)c1 334883746 PWYVOAAEESJDDL-UHFFFAOYSA-N 210.252 1.646 0 50 BDAA CCOC(=O)CN1CCc2ccccc2C1 36773882 GHOHMWFWHPKYBJ-UHFFFAOYSA-N 219.284 1.608 0 50 BDAA O=C(c1cn2c(n1)CCC2)N1CCC2(CCC2)C1 335394934 HITMTPIVMMOBCC-UHFFFAOYSA-N 245.326 1.846 0 50 BDAA O=C(O)CCC(=O)NCCCc1nccs1 290586318 QBGLVHOTHCZCLC-UHFFFAOYSA-N 242.300 1.057 0 50 BDAA COCc1cc(=O)[nH]c(Nc2ccc(C)cc2)n1 41597619 NYKHWVBOOXOSJD-UHFFFAOYSA-N 245.282 1.968 0 50 BDAA Cc1nc(CN2CCC(CN)CC2)sc1C 87391326 YMVUVSYFMVZNGK-UHFFFAOYSA-N 239.388 1.931 0 50 BDAA CNCC(=O)N1Cc2ccccc2N(C)C[C@H]1C 237208526 VAUCBCWNPZMWJM-LLVKDONJSA-N 247.342 1.073 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@@](C)(CO)[C@H](F)C1 95629951 WPIMHKNZSIWQHH-SKDRFNHKSA-N 247.310 1.964 0 50 BDAA C/C(=C\c1ccccc1)CN1CC(=O)N[C@@H](C)C1 294706718 BNWCQULBFZHYPC-RPHSKFLZSA-N 244.338 1.910 0 50 BDAA C[C@H]1[C@H](C(=O)O)CN1C(=O)OC(C)(C)C 238457561 GLXXUWWAQCAPNM-NKWVEPMBSA-N 215.249 1.326 0 50 BDAA Cc1nc([C@@H]2CN(C)C(=O)N2)n(C(C)(C)C)n1 96139701 JBKZEJNRTKHMKX-QMMMGPOBSA-N 237.307 1.038 0 50 BDAA CS[C@H]1CCN(C(=O)c2cc(F)c[nH]2)C1 295616833 VIUUIIBLSUFWAA-QMMMGPOBSA-N 228.292 1.731 0 50 BDAA C[C@@H]1[C@@H](Cc2ccccc2)CCN1C(=O)CN 269061109 KHRRBQVDIKCTEE-DGCLKSJQSA-N 232.327 1.425 0 50 BDAA CC(C)(C)OC(=O)N[C@H]1CC[C@@]1(F)C(=O)O 606301514 HHODVUWEHKLBLG-WKEGUHRASA-N 233.239 1.466 0 50 BDAA O=C(Cc1ccoc1)N[C@@H]1C[C@@H]2OCCC[C@H]21 251586403 FILNJKPGBFEAQP-TUAOUCFPSA-N 235.283 1.506 0 50 BDAA CC[C@H](COC)NC[C@@H](C)N1CCOC[C@H]1C 252511641 IZPSAUIUEZPCID-JHJVBQTASA-N 244.379 1.110 0 50 BDAA Cc1nccn1CCCN1C[C@@H]2CC[C@H](C1)[C@@H]2N 252505397 VQSMQUIPMDXRGO-WDNDVIMCSA-N 248.374 1.251 0 50 BDAA CC(C)(C)[C@](C)(N)CNC(=O)NC1CCCC1 725254934 KSMVAIWBOJGGPB-CYBMUJFWSA-N 241.379 1.992 0 50 BDAA C[C@H]1CCC(=O)C[C@@H]1n1cccnc1=O 725362053 ROLYOKNNCRGAJF-WPRPVWTQSA-N 206.245 1.174 0 50 BDAA Cc1nn(CCNC(=O)C2CC=CC2)c(C)c1C 670434008 RGRXXQINOLDYQM-UHFFFAOYSA-N 247.342 1.891 0 50 BDAA COC(=O)c1cccc(-c2cc[nH]n2)c1 67696289 ISBXXEWIFBAFNF-UHFFFAOYSA-N 202.213 1.863 0 50 BDAA in-vitro Cc1ccc2n[nH]cc2c1[C@@H]1C[C@@H](N)CCN1 757213724 QSUFMVQCIBPYSA-CABZTGNLSA-N 230.315 1.623 0 50 BDAA C=CC(=O)NCCCc1noc(C(F)(F)F)n1 1875367345 GGHREARFUQUBMK-UHFFFAOYSA-N 249.192 1.323 0 50 BDAA CC(=O)N[C@H](C(N)=O)c1ccc2ccccc2c1 1875321750 UDECHCLUYOAHTO-ZDUSSCGKSA-N 242.278 1.502 0 50 BDAA COc1ccc([C@H](C)NC=O)cc1OC 275265 ACEUTAWLNLAACA-QMMMGPOBSA-N 209.245 1.511 0 50 BDAA Cc1csc(N2CCN(C)C[C@H]2C)n1 248047403 PZQGAULJPYBCJX-SECBINFHSA-N 211.334 1.592 0 50 BDAA COC(=O)c1ncc(Br)s1 39953751 IPIPEKCGDPLTCO-UHFFFAOYSA-N 222.063 1.692 0 50 BDAA in-vitro O=C1[C@H]2CCCN2C(=O)N1Cc1ccsc1 272012945 AJUCYBNGGSNXAC-SECBINFHSA-N 236.296 1.675 0 50 BDAA CC1(C)[C@@H](Nc2ncc(Cl)cn2)C[C@H]1O 168311101 LOSYENCFLRNVKQ-JGVFFNPUSA-N 227.695 1.701 0 50 BDAA CCn1cc(OCc2cccnc2N)cn1 408525204 PFZIUPCSGROPME-UHFFFAOYSA-N 218.260 1.459 0 50 BDAA CCCONC(=O)c1cnc(C2CC2)nc1O 911552889 NRQZYSUAJBOPNQ-UHFFFAOYSA-N 237.259 1.131 0 50 BDAA COc1ccc(OC)c2c1CCC(=O)C2 5369617 KZNQBPNFLGQMQR-UHFFFAOYSA-N 206.241 1.762 0 50 BDAA in-vitro COc1cc2[nH]ccc(=O)c2cc1OC 16697842 QOGPNCUTXVZQSL-UHFFFAOYSA-N 205.213 1.545 0 50 BDAA in-vitro Cc1ccc(C(=O)O)cc1N1CCNC1=O 19093529 IIIUPHBWZXOBMI-UHFFFAOYSA-N 220.228 1.223 0 50 BDAA in-vitro O=C(O)CNC(=O)C[C@H]1CCc2ccccc21 675947031 DRSZPEIPKKGDJC-SNVBAGLBSA-N 233.267 1.307 0 50 BDAA CCc1c(C)[nH][nH]c1=NCc1cn(CC)nc1C 1857531858 HZTTYTQPASTVNU-UHFFFAOYSA-N 247.346 1.839 0 50 BDAA O=C(N[C@H]1CCCCCC[C@@H]1O)c1ccon1 1857682794 SGCVBSRGNRVHLB-ONGXEEELSA-N 238.287 1.488 0 50 BDAA C[C@@H]1CC[C@H](C(=O)O)CN1C(=O)C1CC1 263465279 CNLBWKKGYLUOMD-APPZFPTMSA-N 211.261 1.108 0 50 BDAA O=C(c1cccnc1Cl)N1CCCC1 5670949 ILYOSYIJGVKBAA-UHFFFAOYSA-N 210.664 1.971 0 50 BDAA in-vitro CCCN1CCC(NC(=O)C(C)C)CC1 16603085 UVZZKMZTOXRVGN-UHFFFAOYSA-N 212.337 1.633 0 50 BDAA COC(=O)c1cnc(Br)cn1 16698203 PVTAJWAGBTWOPG-UHFFFAOYSA-N 217.022 1.026 0 50 BDAA in-vitro CC[C@@H]1CN(c2ncnc3[nH]ncc23)C[C@H](C)O1 301296299 YKKNFNOLPHTINV-DTWKUNHWSA-N 247.302 1.357 0 50 BDAA COc1ccccc1N1C[C@@H](C(=O)O)CC1=O 194136 BQQBMILQUDEPIK-QMMMGPOBSA-N 235.239 1.133 0 50 BDAA in-vitro N[C@H](C(=O)O)c1ccccc1C(F)(F)F 4202376 WSMXFJGWNKBPHC-ZETCQYMHSA-N 219.162 1.790 0 50 BDAA biogenic,in-vitro CC1(C)[C@H]2CC[C@]1(C)C(=O)[C@H]2C(=O)C(=O)O 238853551 JZNKIJDJYKNHEP-QRPMWFLTSA-N 224.256 1.282 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1C[C@H]2C(=O)CC[C@H]2C1 22015570 MZQZNAQWIOWKSR-DTWKUNHWSA-N 225.288 1.832 0 50 BDAA in-vitro Cc1ccc(C)c([C@H](C)NS(C)(=O)=O)c1 6700154 PKRFURMSJBRENV-JTQLQIEISA-N 227.329 1.914 0 50 BDAA Cc1cc([C@@H]2CCCN2C(=O)c2cnn[nH]2)no1 918320597 RBSDAPCEUIQDKU-JTQLQIEISA-N 247.258 1.078 0 50 BDAA C=CC(=O)N1Cc2cnnn2Cc2ccccc21 820436672 GTLYMNSJWAGKGF-UHFFFAOYSA-N 240.266 1.359 0 50 BDAA CNC(=O)c1cccc(NC(=O)c2ccco2)c1 13630555 WJPMDLPDHTUYOP-UHFFFAOYSA-N 244.250 1.892 0 50 BDAA CCCCNC(=O)c1ccc(-n2cnnn2)cc1 11690367 DGQVQHSXNRCAGO-UHFFFAOYSA-N 245.286 1.192 0 50 BDAA Cc1cnccc1CCN[C@@H]1CO[C@H](C)[C@H]1C 405692991 DWZMTVBMIJZWLS-YRGRVCCFSA-N 234.343 1.946 0 50 BDAA O=c1c2ccccc2ncn1Cc1ccncc1 12324783 FGOIFWMWTBAHGG-UHFFFAOYSA-N 237.262 1.840 0 50 BDAA Cc1n[nH]cc1CNC[C@@H]1OCCOC1(C)C 1875319805 SUTGCHNJISVSDR-NSHDSACASA-N 239.319 1.002 0 50 BDAA N[C@H](Cc1c[nH]c2ccc(F)cc12)C(=O)O 57157 INPQIVHQSQUEAJ-SECBINFHSA-N 222.219 1.261 0 50 BDAA in-vitro COc1ccc(CSc2nnnn2C)cc1 282540 ZTBWCQVXFXJPSC-UHFFFAOYSA-N 236.300 1.511 0 50 BDAA CNC(=S)N1CCCN1c1ccccc1 399148 OPDPVLVICHOCGM-UHFFFAOYSA-N 221.329 1.618 0 50 BDAA Nc1ccc(S(=O)(=O)O)cc1Cl 1689743 NEECEUZBAHTVIN-UHFFFAOYSA-N 207.638 1.169 0 50 BDAA CSCC[C@@H](CO)NC(=O)OC(C)(C)C 2560042 IPIBDQMAIDPJBU-QMMMGPOBSA-N 235.349 1.625 0 50 BDAA CCOC(=O)c1ccc(N2CCOCC2)cc1 3883516 FIZDMLRNYDAKPW-UHFFFAOYSA-N 235.283 1.700 0 50 BDAA CC(C)NC(=O)[C@H]1CC(c2ccccc2O)=NO1 4505226 UOWUJHYWOMFXSZ-GFCCVEGCSA-N 248.282 1.410 0 50 BDAA COc1ccc(CCn2cnnc2)cc1OC 65459420 FRKCETIWUAGXLT-UHFFFAOYSA-N 233.271 1.538 0 50 BDAA O=C(C[C@H](C(=O)O)n1cccn1)c1ccccc1 20154772 AOXNOEBTMWSEFS-LLVKDONJSA-N 244.250 1.782 0 50 BDAA CC(=O)Oc1cccc(/C=C2/N[C@H](C)OC2=O)c1 25631620 BMUBLASDXSTABL-OTIXFSKASA-N 247.250 1.445 0 50 BDAA CC(C)(C)NC[C@H](O)c1cc(O)cc(CO)c1 26727973 NRHDTFNDQBINTQ-LBPRGKRZSA-N 239.315 1.306 0 50 BDAA Cc1ccc(-n2nc(O)ccc2=O)cc1 3184849 WJMZYSZVWIRNFM-UHFFFAOYSA-N 202.213 1.247 0 50 BDAA biogenic O=C1Cc2c(Br)cccc2CN1 216199290 WOZHKYNPYPMEPS-UHFFFAOYSA-N 226.073 1.621 0 50 BDAA Cc1cc(C(=O)Nc2c(C)nn(C)c2C)on1 330537746 TWYCYCRUORYEEN-UHFFFAOYSA-N 234.259 1.586 0 50 BDAA Cc1cc(S(N)(=O)=O)c(Cl)cc1F 36533122 QTZFXXLSYQSELV-UHFFFAOYSA-N 223.656 1.435 0 50 BDAA in-vitro CC(C)N(C)C(=O)[C@H](C)N(C)c1ccn(C)n1 285229031 XYPGNNKNPKVIIT-JTQLQIEISA-N 238.335 1.112 0 50 BDAA COc1cc(CNc2ncncn2)cc(OC)c1 219369371 PHUDRMNZGPGFEG-UHFFFAOYSA-N 246.270 1.501 0 50 BDAA CC(=O)O[C@H]1OC(=O)C[C@@H]2CC[C@@H](C)[C@@H]21 71786582 SRCCTASIBNBMPD-PFSJRZQVSA-N 212.245 1.485 0 50 BDAA O=C(O)c1ccc(-c2ccco2)[nH]c1=O 38478113 VQKSLZHHOKQLSA-UHFFFAOYSA-N 205.169 1.333 0 50 BDAA biogenic,in-vitro Cc1noc(-c2ncn(-c3ccccc3)n2)n1 132548434 QPVOCEXUFSKNKX-UHFFFAOYSA-N 227.227 1.626 0 50 BDAA COc1ccc2nc(NC[C@H](O)CO)ccc2c1 133420461 RLTFVESAIPOHHH-JTQLQIEISA-N 248.282 1.009 0 50 BDAA CC(C)c1cc(CN(C)C(=O)c2cnc[nH]2)on1 222306358 JJPOGUSINLTCAD-UHFFFAOYSA-N 248.286 1.793 0 50 BDAA Cc1c[nH]c(CN2CCC[C@@H]2c2n[nH]c(C)n2)n1 97813733 UAXMVJYFHNYBMX-SNVBAGLBSA-N 246.318 1.482 0 50 BDAA CCOC(=O)[C@@H]1[C@@H]2Oc3ccc(O)cc3[C@@H]12 150298484 NALCAYIRNHHHGC-GARJFASQSA-N 220.224 1.430 0 50 BDAA C[C@@H](CC(=O)O)C(=O)c1ccc(N)cc1 66325864 LTGZRJJFPDCBAO-ZETCQYMHSA-N 207.229 1.562 0 50 BDAA in-vitro CC(C)(C)OCC(=O)Nc1nccs1 165117232 AIIJLKOJAPRWCX-UHFFFAOYSA-N 214.290 1.897 0 50 BDAA C=CC(=O)NCCCc1cc(OC)ccc1OC 1336701596 JWIUSPPUPDBUID-UHFFFAOYSA-N 249.310 1.939 0 50 BDAA C[C@H]1CNC[C@@H](NC(=O)OC(C)(C)C)C1 84237599 CNALVHVMBXLLIY-BDAKNGLRSA-N 214.309 1.509 0 50 BDAA in-vitro O=c1oc2ccccc2n1C1CCNCC1 40448338 SDARRYSVKYQEIW-UHFFFAOYSA-N 218.256 1.519 0 50 BDAA in-vitro Cc1cc(NC(=O)c2cc(O)cc(O)c2)nn1C 170600870 GVNPFVMKOBXGOT-UHFFFAOYSA-N 247.254 1.392 0 50 BDAA O=C(Nc1cnns1)N[C@H]1C=CCCC1 192324070 DXNIYYDMTAWWGC-ZETCQYMHSA-N 224.289 1.768 0 50 BDAA CCN(C(=O)Nc1cccc(C)n1)C1COC1 573323187 FFVHGXCPMSOYJB-UHFFFAOYSA-N 235.287 1.643 0 50 BDAA CC(C)Oc1cccc(-c2noc(C(N)=O)n2)c1 903996051 YSLHSTJTKHEMLK-UHFFFAOYSA-N 247.254 1.623 0 50 BDAA O=C(NC[C@@H]1CCCO1)c1ccccc1F 181962 DTKPNMGQXXHNPW-VIFPVBQESA-N 223.247 1.735 0 50 BDAA O=C(O)[C@H]1OCCO[C@@H]1c1ccc(Cl)cc1 217699333 SPHJGKXYYRNZOM-ZJUUUORDSA-N 242.658 1.881 0 50 BDAA C[C@@H]1Oc2cc(F)ccc2[C@H]1NC(N)=O 334205574 XZEBTOUABAMIQD-CDUCUWFYSA-N 210.208 1.316 0 50 BDAA CC(C)CNC(=O)c1ccc2c(c1)OCCO2 13582449 KJYXKVYNFISHNM-UHFFFAOYSA-N 235.283 1.844 0 50 BDAA CCc1noc(CN(C)C(=O)C2CCCC2)n1 1875253087 VGJMBMYCIGHVJI-UHFFFAOYSA-N 237.303 1.781 0 50 BDAA C=CC(=O)N[C@H](C)C(=O)N1CCCC[C@H]1C 1120459800 MEJPZVQQTHPQQW-NXEZZACHSA-N 224.304 1.078 0 50 BDAA CCOC(=O)c1nc(-c2cccnc2)no1 35570408 UCJHAHJTNSHCNM-UHFFFAOYSA-N 219.200 1.308 0 50 BDAA in-vitro Fc1ccc(CN2CCOCC2)c(F)c1 19632951 FPCLXXUZCDFORZ-UHFFFAOYSA-N 213.227 1.797 0 50 BDAA NNC(=S)NC12CC3CC(CC(C3)C1)C2 235862 XIOUDVJTOYVRTB-UHFFFAOYSA-N 225.361 1.293 0 50 BDAA in-vitro C[C@@H]1C[C@@H]1C(=O)NCCc1cccc(C(=O)O)c1 111403443 GMGUGHYTCXOLEX-SKDRFNHKSA-N 247.294 1.700 0 50 BDAA CC(C)CNC(=O)c1ccc2c(=O)[nH]cnc2c1 35287635 WTVJVCKXWNSWJA-UHFFFAOYSA-N 245.282 1.309 0 50 BDAA in-vitro Cc1nc(C)c(CN2C[C@@H](N)C3(CCC3)C2)o1 1775961207 GOFVSEAYTKGLDW-GFCCVEGCSA-N 235.331 1.605 0 50 BDAA C[C@@H]1CN(c2nc3cnccc3n2C)CC[C@H]1O 686552250 ZJMCKIULFUYRMM-BXKDBHETSA-N 246.314 1.175 0 50 BDAA Cc1cc(NCc2cnc3n2CCC3)ncn1 719854569 SJLRKUNWNZJHAG-UHFFFAOYSA-N 229.287 1.540 0 50 BDAA CC1(C(=O)NCc2cc(C(=O)O)co2)CCC1 864191240 DBXJIVFLNDNELN-UHFFFAOYSA-N 237.255 1.784 0 50 BDAA OCc1ccc(-n2cc([C@H](O)C3CC3)nn2)cc1 849139503 ICBLWWTXRYVJCY-CYBMUJFWSA-N 245.282 1.203 0 50 BDAA CC(=O)Nc1cc(Cl)ccc1C(=O)O 67114 SONOHJNKSOBNKY-UHFFFAOYSA-N 213.620 1.997 0 50 BDAA NC(=O)Nc1cccc2c(NC(N)=O)cccc12 395002 HEQBICFSCBMHCL-UHFFFAOYSA-N 244.254 1.821 0 50 BDAA Cc1ccc(N2C(=O)CC(=O)N(C)C2=S)cc1 448796 SAYMATPIVZIRSY-UHFFFAOYSA-N 248.307 1.475 0 50 BDAA CN(C)CCCNC(=O)Nc1ccccc1 1606021 FOALBVOKOPPUFL-UHFFFAOYSA-N 221.304 1.760 0 50 BDAA NC(=O)COc1c(F)c(F)c(F)c(F)c1F 1627050 XLJQTVJUCQFSIH-UHFFFAOYSA-N 241.115 1.246 0 50 BDAA NS(=O)(=O)c1cccc(Cl)c1F 2243198 HJXNWGNMNKJAEY-UHFFFAOYSA-N 209.629 1.127 0 50 BDAA CCOC(=O)CC(=O)c1n[nH]c2ccccc12 2599177 LSZUCPNJYGQKPA-UHFFFAOYSA-N 232.239 1.699 0 50 BDAA NCC(F)(F)CNc1ncnc2ccsc12 164934921 ZRHMWQAJRZLNKG-UHFFFAOYSA-N 244.270 1.697 0 50 BDAA Cc1nn(C[C@H](C)O)c(C)c1Br 50593917 YZCWVVVBXCYWIO-YFKPBYRVSA-N 233.109 1.643 0 50 BDAA Cc1cc(C(=O)Nc2cnn(C)c2C)nn1C 28575012 BXVKWRPONPPXIS-UHFFFAOYSA-N 233.275 1.023 0 50 BDAA Cc1ccccc1C(=O)OCCN1CCOCC1 20137635 QVQRUKRNAORVBD-UHFFFAOYSA-N 249.310 1.484 0 50 BDAA O=C1C=C2C=C[C@H]3C[C@@]2(O1)[C@@H]1CCCCN13 101105098 SWZMSZQQJRKFBP-GVXVVHGQSA-N 217.268 1.405 0 50 BDAA biogenic,in-vitro CC(C)NCc1ccc2c(c1)n(C)c(=O)n2C 10436137 NFFBOYXHEBJXCC-UHFFFAOYSA-N 233.315 1.375 0 50 BDAA O=C(O)C[C@H]1CSc2ccccc2NC1=O 20031542 VCSCQLDBPVHQPW-ZETCQYMHSA-N 237.280 1.822 0 50 BDAA CC(C)c1nc(-c2n[nH]c(C3CC3)n2)no1 333223876 MSYXUEUFECXRBJ-UHFFFAOYSA-N 219.248 1.856 0 50 BDAA Cc1cc(=NC(=O)[C@@H]2CCCOCC2)c(C)c[nH]1 365956390 RBWSOHDPKFIZBD-GFCCVEGCSA-N 248.326 1.876 0 50 BDAA O=C1c2ccccc2CC12CCNCC2 66054922 OQYGRYBPALDMPC-UHFFFAOYSA-N 201.269 1.795 0 50 BDAA NC(=O)c1cc2c(nc1-c1ccoc1)CCC2 32580960 WUDWIKJZZZAYKM-UHFFFAOYSA-N 228.251 1.929 0 50 BDAA O=S(=O)(O)CCCCNC1CCCCC1 38364153 XNPKNHHFCKSMRV-UHFFFAOYSA-N 235.349 1.577 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@H](O)CC(F)(F)C1 72267071 NCHCRPISXZGPTH-ZETCQYMHSA-N 237.246 1.623 0 50 BDAA CC(C)n1nnnc1SCc1cn[nH]c1 331205617 ZGGAAQIVWCYGEE-UHFFFAOYSA-N 224.293 1.269 0 50 BDAA CN1CC[C@H](C(=O)N2CCC[C@@H]2C2CCC2)C1 334400712 FXUUCNKGGOVHJR-QWHCGFSZSA-N 236.359 1.729 0 50 BDAA CCc1cc(=NC(=O)c2ccncc2)[nH]o1 606890870 YAPYQEZZCMHKFE-UHFFFAOYSA-N 217.228 1.306 0 50 BDAA C[C@H]1CN(C(=O)c2cc(F)c[nH]2)CCS1 336379447 XRXZXMXONNCYOX-ZETCQYMHSA-N 228.292 1.731 0 50 BDAA NC1=NC(=O)[C@@H](c2ccc(Cl)cc2)S1 34723370 PSLSOYALNTZJGK-SSDOTTSWSA-N 226.688 1.969 0 50 BDAA CC(C)(C)OC(=O)N[C@]1(CO)CCSC1 216590716 ZTBLHBJKTIBAMO-JTQLQIEISA-N 233.333 1.379 0 50 BDAA CN1CC[C@@H](N(C)Cc2ccc(C(=O)O)cc2)C1 86725389 SWPXXWVNIGJJRZ-CYBMUJFWSA-N 248.326 1.521 0 50 BDAA COc1ccccc1C(=O)[C@@H]1CCCNC1 41232588 RQRYUPCYQZQINT-SNVBAGLBSA-N 219.284 1.878 0 50 BDAA CC(C)n1nccc1-c1nccnc1N(C)C 426707282 VSHJDXBKBVJFRG-UHFFFAOYSA-N 231.303 1.987 0 50 BDAA Cc1nc(-c2cnn(C)c2)c2cnn(C)c2n1 426613598 IEEZDQFYNFZMCY-UHFFFAOYSA-N 228.259 1.072 0 50 BDAA CNC[C@H]1CCCN(C(=O)c2cc[nH]c2C)C1 237311682 BLGOWYKUFKUWEN-LLVKDONJSA-N 235.331 1.395 0 50 BDAA O=C(O)c1ccnc(F)c1C(F)(F)F 238685701 MHPRXPLIAYUQOO-UHFFFAOYSA-N 209.098 1.938 0 50 BDAA C[C@]12CCN(Cc3ncc[nH]3)C[C@H]1C2(F)F 298199296 CFCKCHOQWXYSQC-SCZZXKLOSA-N 227.258 1.887 0 50 BDAA CC(C)=CC(=O)Nc1ccc(C(N)=O)cc1 145629 NXAXTHLPKRCEBK-UHFFFAOYSA-N 218.256 1.690 0 50 BDAA Cc1ncn(C)c1C(=O)NC(C1CC1)C1CC1 584890047 UWKZXNHNSPFGQS-UHFFFAOYSA-N 233.315 1.647 0 50 BDAA COC[C@@H](C)C1CCN(Cc2cc[nH]n2)CC1 670439366 RYBWQVMAFXYYLS-LLVKDONJSA-N 237.347 1.904 0 50 BDAA Cc1ccc2n[nH]cc2c1[C@H]1NCCC[C@@H]1CN 757213233 PFBKXYHDNJXBJG-YGRLFVJLSA-N 244.342 1.871 0 50 BDAA CSc1cncc(NCc2cnnn2C)c1 870998747 GUKYUPWDAGCHIN-UHFFFAOYSA-N 235.316 1.544 0 50 BDAA C=CC(=O)N1CCOc2ccc(F)cc2C1 888098770 MWDZFJYPNKSLIE-UHFFFAOYSA-N 221.231 1.733 0 50 BDAA Cc1nsc(N[C@H]2CCn3ccnc32)n1 894015324 HRFPFUQEDBVISH-ZETCQYMHSA-N 221.289 1.600 0 50 BDAA COC(=O)C1(c2ccc(N)cc2)CCOCC1 165392401 NZGJKHMYBIGMDP-UHFFFAOYSA-N 235.283 1.490 0 50 BDAA CN(CCCn1cccn1)CCn1ccnc1 1506398856 VIBPWYXLNKXDQZ-UHFFFAOYSA-N 233.319 1.102 0 50 BDAA Oc1ccc(-n2cc([C@@H]3CCCCN3)nn2)cc1 725263175 SPLCTMHJIKNAGS-LBPRGKRZSA-N 244.298 1.788 0 50 BDAA C[C@@H]1[C@H](N)CCN1C(=O)OC(C)(C)C 84237415 WKBDQHQZEPPWBJ-HTQZYQBOSA-N 200.282 1.343 0 50 BDAA in-vitro CC(=O)CC(=O)c1cccc(NC(C)=O)c1 170689196 KBUKILBRTBBFIV-UHFFFAOYSA-N 219.240 1.807 0 50 BDAA in-vitro CCOC(=O)c1csc(=O)n1CCSC 187978651 WPYWCPCUMLTRKX-UHFFFAOYSA-N 247.341 1.450 0 50 BDAA CO[C@@H](C)CC(=O)N1CCc2ncccc21 770316029 BGYPPGPYPSRFSA-VIFPVBQESA-N 220.272 1.396 0 50 BDAA CN1C[C@H](n2ccnc2-c2ccncc2)CC1=O 1857714684 HLJURLPREJRMPE-LLVKDONJSA-N 242.282 1.348 0 50 BDAA Cc1cn2c(NC(=O)[C@H]3CCOC3)cccc2n1 1857732868 KYVXCZAEKBOELA-JTQLQIEISA-N 245.282 1.618 0 50 BDAA Cc1ccccc1N1C[C@@H](C(=O)O)CC1=O 317521 GWCVJEVNUIDHPH-VIFPVBQESA-N 219.240 1.433 0 50 BDAA in-vitro COC1(CNC(=O)OC(C)(C)C)CCNCC1 143790832 SASUCKOYCLYCKL-UHFFFAOYSA-N 244.335 1.280 0 50 BDAA Cn1ccc(-c2nccn2CCc2cc[nH]n2)n1 1875250611 QQPXYERXFJZJCA-UHFFFAOYSA-N 242.286 1.249 0 50 BDAA O=C(O)CSC(=S)N1CCCC1 292095 IHGSPAKPEOTIGY-UHFFFAOYSA-N 205.304 1.185 0 50 BDAA in-vitro COc1cc(C=O)ccc1O[C@@H](C)C(=O)O 316475 MLHKYEYVHIVNMU-ZETCQYMHSA-N 224.212 1.360 0 50 BDAA in-vitro Cc1c(F)cccc1NS(=O)(=O)N(C)C 1060735 ASUAOTJFCDOPEQ-UHFFFAOYSA-N 232.280 1.352 0 50 BDAA O=C1NCc2cccc(Br)c21 34528931 XTWPGJGLJLJZHW-UHFFFAOYSA-N 212.046 1.693 0 50 BDAA in-vitro CC(C)CC(=O)N1CCCC[C@@H]1C(=O)O 11638559 PTXXCRICEBFHRL-SECBINFHSA-N 213.277 1.498 0 50 BDAA Fc1cccc([C@@H]2NCCc3nc[nH]c32)c1F 12243824 YYQNDNVIMIXJIY-NSHDSACASA-N 235.237 1.923 0 50 BDAA NCC1CCN(CCc2ccccc2)CC1 11889036 NPGJAUWAEIPXCP-UHFFFAOYSA-N 218.344 1.900 0 50 BDAA in-vitro CN(C)CCNC(=O)c1ccccc1F 12020177 DMQWONSGJKJDRQ-UHFFFAOYSA-N 210.252 1.117 0 50 BDAA C[C@@H]1CC[C@H](C(=O)O)CN1C(=O)c1cccnc1 263485869 HIXZCIWLKQWVKV-KOLCDFICSA-N 248.282 1.407 0 50 BDAA O[C@H]1COC[C@@H]1Nc1ncc(Cl)cc1F 323106127 WMCUZVQWFHGYPD-YUMQZZPRSA-N 232.642 1.046 0 50 BDAA CN[C@@H](CCc1ccccc1Cl)C(=O)O 222205985 CXQPFJVZGDKOTE-JTQLQIEISA-N 227.691 1.945 0 50 BDAA COC(=O)c1cc(=O)c2ccccc2o1 332362 WNVKMIHNAHIVDP-UHFFFAOYSA-N 204.181 1.580 0 50 BDAA in-vitro O=C(O)c1cccc(N2C(=O)CCC2=O)c1 63844 BEQRYKGDEGNALQ-UHFFFAOYSA-N 219.196 1.038 0 50 BDAA in-vivo CCOC(=O)c1[nH]c(C)c(C(=O)OC)c1C 178415 ZMFJOSFCIPKJCH-UHFFFAOYSA-N 225.244 1.595 0 50 BDAA O=C(O)[C@H](c1ccccc1)N1CCCC1 811638 HYOZIYFGQLGJFY-NSHDSACASA-N 205.257 1.908 0 50 BDAA in-vitro COC[C@H](C)NC(=O)CCc1ccccc1 2191067 CVEQKIDOFCRWNR-NSHDSACASA-N 221.300 1.770 0 50 BDAA Cc1ccc(NS(=O)(=O)N(C)C)c(Cl)c1 28580439 HHCSIMQMKVEQNT-UHFFFAOYSA-N 248.735 1.867 0 50 BDAA C[C@@H]1CC[C@@H](NCC(=O)NCC(F)(F)F)C1 121969983 OIBDJUXHXUYHMR-HTQZYQBOSA-N 238.253 1.443 0 50 BDAA Cc1cc(C)c(C(=O)N2CC[C@@H](N)C[C@H]2C)o1 237411827 YFKPPSJVVDEMGF-MWLCHTKSSA-N 236.315 1.848 0 50 BDAA CN(C)c1noc([C@H]2CCn3ccnc3C2)n1 329759470 OXUDWSCHLMLDJN-QMMMGPOBSA-N 233.275 1.062 0 50 BDAA CC(=O)c1cn(Cc2ccccc2)nn1 9460667 XDYCFDHINZDZPZ-UHFFFAOYSA-N 201.229 1.529 0 50 BDAA CC(C)COCCN1CCO[C@H](C)[C@H]1C(=N)O 330562338 KMQJZVSRVNMTAB-MNOVXSKESA-N 244.335 1.284 0 50 BDAA O=C(NCc1ccccc1)C(F)(F)F 1471031 DEXVYKWXVWAYGO-UHFFFAOYSA-N 203.163 1.865 0 50 BDAA biogenic,in-vitro CCn1ncc(Cl)c1C(=O)Nc1ccon1 2761983 AHZVKGBWXXVUSI-UHFFFAOYSA-N 240.650 1.797 0 50 BDAA CO[C@@H]1CCCN(C(=O)c2ccc(C)nc2C)C1 76244532 MDBLQXZQJRIGEX-GFCCVEGCSA-N 248.326 1.949 0 50 BDAA FC[C@@H]1CN(C[C@@H]2CCSC2)CCO1 334860312 XMFAEQHEIHZQIG-VHSXEESVSA-N 219.325 1.410 0 50 BDAA Cc1ccccc1OCCCNC(=N)N 71510536 MDGFNRROGVSONO-UHFFFAOYSA-N 207.277 1.247 0 50 BDAA COC[C@H](O)CN(C)C[C@H]1CCCC[C@@H]1C 242106190 WHTLRLOOPCQAJD-YNEHKIRRSA-N 229.364 1.752 0 50 BDAA c1cc(OC2C[C@@H]3CC[C@H](C2)N3)ncn1 225524134 RCIBHRKRKUESEN-ULKQDVFKSA-N 205.261 1.138 0 50 BDAA CC(C)(C)Oc1cccc2nc(N)nc(N)c12 84729336 JQHKDYFLRJIBLX-UHFFFAOYSA-N 232.287 1.972 0 50 BDAA CC(C)Cn1cc(Br)cnc1=O 255187392 DFFXHMQSBTVCKP-UHFFFAOYSA-N 231.093 1.662 0 50 BDAA CCn1c[n+](CCCOc2ccccc2)cn1 252489773 KAAGCPVYVLSMSQ-UHFFFAOYSA-N 232.307 1.660 0 50 BDAA CCOC1CCN(CCn2cnnc2C)CC1 823310746 FQYQXJQZNMRMCX-UHFFFAOYSA-N 238.335 1.087 0 50 BDAA CC(C)[C@@H]1C[C@H]1C(=O)N1[C@@H](C)CC[C@H]1C(=O)O 1588842279 XOOWGEWHKTVXPH-MMWGEVLESA-N 239.315 1.743 0 50 BDAA CN[C@@H](C)C(=O)NCc1ccc2nc(C)[nH]c2c1 299769990 PZMRQBWXKXQTEN-QMMMGPOBSA-N 246.314 1.095 0 50 BDAA NC(=O)/C=C\c1ccc(Cl)nc1Cl 382596437 IUANTXONUKBMJJ-RQOWECAXSA-N 217.055 1.887 0 50 BDAA C[C@H](C(=O)Nc1n[nH]c(CO)n1)c1ccccc1 1875296672 HTLHRYCNEJOPEC-QMMMGPOBSA-N 246.270 1.039 0 50 BDAA C[C@H](ONC(=O)[C@H]1CC=CCO1)c1ccncc1 1875298297 WEXNEJYBDKEFPD-CMPLNLGQSA-N 248.282 1.536 0 50 BDAA C=CC(=O)N1CC[C@H](c2nc(C3CC3)no2)C1 1875366694 UNWRVIIPIKMIOW-VIFPVBQESA-N 233.271 1.449 0 50 BDAA C[C@@H]1CCCN(C(=O)N2CCOCC2)C1 4130044 VYDTVSFJMAGVDO-SNVBAGLBSA-N 212.293 1.171 0 50 BDAA C[C@H]1CCNC[C@H]1CNC(=O)OC(C)(C)C 84237609 RNFPBXPQIJEINV-UWVGGRQHSA-N 228.336 1.757 0 50 BDAA in-vitro CCC1(CC)CN(C(C)=O)CC[S@]1=O 186748414 LNCULIIFSHDYNV-CQSZACIVSA-N 217.334 1.156 0 50 BDAA CCOC(=O)[C@H](C)[C@H](C)NC(=O)NC(C)(C)C 225741360 HDZHOYMDPGVGNF-BDAKNGLRSA-N 244.335 1.672 0 50 BDAA Cc1cccc(-n2cc(C[C@H](C)O)nn2)c1F 709269425 YSVMAQOCBGEOTB-VIFPVBQESA-N 235.262 1.638 0 50 BDAA Cc1ncc(CN(C)C[C@@H]2CCCO2)n1C 667495986 DSZQGBJXUHEIDN-LBPRGKRZSA-N 223.320 1.339 0 50 BDAA C[C@H](NC1CCCCC1)c1nnc(O)n1C 585116757 HOHMLSBLOOEQEA-QMMMGPOBSA-N 224.308 1.504 0 50 BDAA Cc1ccc2nc(CCN3C[C@@H](O)CO3)[nH]c2c1 1529090412 IMEWYBQKMJARNW-SNVBAGLBSA-N 247.298 1.022 0 50 BDAA CN1CCN(c2cccc(Cl)n2)CC1 17836 OOMBBUZQJGYRRW-UHFFFAOYSA-N 211.696 1.487 0 50 BDAA in-vitro CCOC(=O)[C@@H]1COCCN1Cc1ccccc1 26898570 XVXRZXOBIJTJTR-ZDUSSCGKSA-N 249.310 1.451 0 50 BDAA in-vitro Cn1ncc2ncc(Br)cc21 32915120 LTMUVAQITSJBGQ-UHFFFAOYSA-N 212.050 1.731 0 50 BDAA in-vitro CC(C)C1=NN2C(=N)CC(=O)N=C2S1 5016429 SUFMLVNUNPRZJY-UHFFFAOYSA-N 210.262 1.268 0 50 BDAA CCOC[C@H](O)C[S@](=O)Cc1ccccc1 5334379 VKWOYBDESMFJBO-LRDDRELGSA-N 242.340 1.333 0 50 BDAA OC[C@@H]1CCCN(C2Cc3ccccc3C2)C1 5776349 RAZZBNCWCCMMGG-GFCCVEGCSA-N 231.339 1.858 0 50 BDAA c1ccc2c(c1)N[C@H](CN1CCOCC1)CO2 19832495 PBDBHLSLPCKGRV-LLVKDONJSA-N 234.299 1.192 0 50 BDAA O=C1CCCCN1[C@H]1CC[C@@H](C(=O)O)CC1 118122233 BGUNFPXASIGBAO-MGCOHNPYSA-N 225.288 1.642 0 50 BDAA OCCN(CCO)Cc1ccc(Cl)cc1F 163515050 VIDHUVKANAMIIO-UHFFFAOYSA-N 247.697 1.266 0 50 BDAA OC[C@H]1CCC[C@@H](n2ccnc2-c2ncc[nH]2)C1 1857731721 YHOXHOWWWHLQIV-WDEREUQCSA-N 246.314 1.997 0 50 BDAA Cn1ccc(NC(=O)c2cc(C3CC3)no2)n1 225637417 ONWOHLKYWDXNMV-UHFFFAOYSA-N 232.243 1.538 0 50 BDAA NCCc1cccc(Br)c1 2574307 ORHRHMLEFQBHND-UHFFFAOYSA-N 200.079 1.950 0 50 BDAA in-vitro O=C(O)c1csc(Br)n1 4198767 BEGREHRAUWCAHV-UHFFFAOYSA-N 208.036 1.604 0 50 BDAA in-vitro CCOC(=O)[C@@H](N)CSCc1ccccc1 19943564 CNQSZDMYASSXPV-NSHDSACASA-N 239.340 1.810 0 50 BDAA in-vitro O=C(O)c1cnc(N2CCCCC2)s1 26340343 JIYHGZWZWANYAV-UHFFFAOYSA-N 212.274 1.832 0 50 BDAA in-vitro O=C(Cn1ccnc1C1CC1)Nc1cccnn1 901586186 GFMRCDDJVBPXQT-UHFFFAOYSA-N 243.270 1.189 0 50 BDAA Cc1cc(C)nc(CN(C)C[C@H](O)C2CC2)c1 723868611 SMZFABCQDCROJD-AWEZNQCLSA-N 234.343 1.901 0 50 BDAA O=C(N=c1cc(-c2ccsc2)[nH][nH]1)C1CC1 2325729087 JFISNWNVKHVJKC-UHFFFAOYSA-N 233.296 1.909 0 50 BDAA CC(=O)N1CCC(NCCc2ccccc2)CC1 212327 UKFIGIFDDSVHCR-UHFFFAOYSA-N 246.354 1.830 0 50 BDAA O=C(NN1CCCCC1)c1cccnc1 285219 WYZNUPILNANKAY-UHFFFAOYSA-N 205.261 1.212 0 50 BDAA COC(=O)[C@@](C)(O)C(F)(F)C(F)(F)F 2528695 FVKRAAVMCALKMI-SCSAIBSYSA-N 222.109 1.108 0 50 BDAA O=C(O)CCCC(=O)NCCCc1ccccc1 2745377 HNUNGTIMPVGZNU-UHFFFAOYSA-N 249.310 1.990 0 50 BDAA CCOC(=O)CNC(=O)c1cccc(Cl)c1 2875001 ATNIQYFSDQIEJR-UHFFFAOYSA-N 241.674 1.633 0 50 BDAA biogenic,in-vitro Cc1cccc(C)c1NC(=N)NC(=N)N 6071638 HPDCRAOWFOIELP-UHFFFAOYSA-N 205.265 1.133 0 50 BDAA CCCc1nc2nc3c(cn2n1)C(=O)CCC3 8731905 GWBJYPVEPCKKJD-UHFFFAOYSA-N 230.271 1.596 0 50 BDAA NC(=O)c1ccc(N)c(OC(F)(F)F)c1 26896433 MSHHEHIYTOQWFC-UHFFFAOYSA-N 220.150 1.266 0 50 BDAA CC(C)(C)OC(=O)N1CCSCC1 66348979 CTJYSVRXJDACIO-UHFFFAOYSA-N 203.307 1.970 0 50 BDAA CNc1nnc(SC[C@H]2COCCO2)s1 309247632 ZMTZELJSACLYDM-ZCFIWIBFSA-N 247.345 1.087 0 50 BDAA CCCc1n[nH]c(=O)n1CCc1ccccc1 65492178 HFKUXSXSPBSKGB-UHFFFAOYSA-N 231.299 1.767 0 50 BDAA CC[C@@]1(C(=O)O)CCCN1C(=O)C(C)(C)OC 230928649 FGWPTPQNVSQRDQ-LBPRGKRZSA-N 243.303 1.267 0 50 BDAA CC1(C)[C@H]2CC[C@@]13CS(=O)(=O)N[C@@H]3C2 402801 DPJYJNYYDJOJNO-XKSSXDPKSA-N 215.318 1.114 0 50 BDAA in-vitro c1cnc2oc(N3CCCNCC3)nc2c1 34924888 JQIDNOGDORBKGQ-UHFFFAOYSA-N 218.260 1.023 0 50 BDAA CCOC(=O)c1nn(C)c(C)c1Cl 1009224 LWNZAEYHLNHDGN-UHFFFAOYSA-N 202.641 1.559 0 50 BDAA in-vitro COc1ccc(OC)c(CNCCCO)c1 2450991 KBQVIZVEXGGGGD-UHFFFAOYSA-N 225.288 1.176 0 50 BDAA in-vitro C[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1N 213641741 ZSIMEKCEGXWPDZ-PWSUYJOCSA-N 234.299 1.602 0 50 BDAA Cc1ccc2c(c1)C(=O)NC1(CCNCC1)N2C 72221248 QLHAGHPFMIFDSU-UHFFFAOYSA-N 245.326 1.254 0 50 BDAA CC(=O)[C@](C)(O)CN(C)Cc1cccc(C)n1 331319295 KEPJTTHCTJNDEM-CYBMUJFWSA-N 236.315 1.162 0 50 BDAA C=CC(=O)N[C@@H]1COc2cc(F)ccc2C1 863971140 GWDDXQKIOZADEU-JTQLQIEISA-N 221.231 1.431 0 50 BDAA O=C(Nc1cncc(F)c1)[C@H]1CC12CC2 335528300 GRGFEGDIXNQGGU-SECBINFHSA-N 206.220 1.959 0 50 BDAA CC1(C)C[C@@H]1C(=O)N[C@H]1CC[C@@H](CO)CC1 130726824 MFULNJZGFSEKHH-GMTAPVOTSA-N 225.332 1.700 0 50 BDAA CC(C)[C@H]1CN(c2ccc(C(=O)O)cn2)C[C@@H]1N 219555628 CTVRZZCVNXKYDX-MNOVXSKESA-N 249.314 1.199 0 50 BDAA CC(=O)[C@@](C)(O)CN(C)Cc1cccc(F)c1 241316957 LWKNHECUJPITCG-ZDUSSCGKSA-N 239.290 1.598 0 50 BDAA O[C@H]1Cc2cccc(Br)c2C1 34307950 HTFAUPNXZOKWLO-ZETCQYMHSA-N 213.074 1.909 0 50 BDAA Cc1cc(N(C)C[C@@H](C)C(=O)O)nc(C2CC2)n1 263548537 IYTKCURLPFULFK-MRVPVSSYSA-N 249.314 1.819 0 50 BDAA COC(=O)c1c(Cl)cc(Cl)nc1N 45329562 HJZKXHRUERDKKA-UHFFFAOYSA-N 221.043 1.757 0 50 BDAA O=C(Nc1nncn1C1CC1)[C@@H]1C[C@H]2C=C[C@H]1C2 291565189 CXEXXBZHFOJIJC-ATZCPNFKSA-N 244.298 1.764 0 50 BDAA CCN1C(=O)N2CCN=C2c2ccccc21 40385432 PGZUSDXVNZWURA-UHFFFAOYSA-N 215.256 1.709 0 50 BDAA COC[C@H](O)CN(C)[C@@H]1C[C@@H](C)C[C@@H](C)C1 239359624 AEXZOQLIHGGEOU-MROQNXINSA-N 229.364 1.750 0 50 BDAA COC(=O)[C@@H](Cc1cccc(F)c1)C(C)=O 142093565 CKLKJAZQOFKFKN-NSHDSACASA-N 224.231 1.746 0 50 BDAA CC1=C(C)CN(C(=O)Cc2cnc[nH]2)CC1 907929115 FCJTWVUPZUSIOM-UHFFFAOYSA-N 219.288 1.521 0 50 BDAA CCCNC(=O)NCC1(N)CCC(C)CC1 725255241 WWYHEHWOVSFZIM-UHFFFAOYSA-N 227.352 1.603 0 50 BDAA COC(=O)[C@H]1C[C@@H](N)CCC12CCCC2 725360343 SKBNSAKGJBVALW-VHSXEESVSA-N 211.305 1.847 0 50 BDAA O=C(O)c1c(-c2ncc[nH]2)noc1C(F)(F)F 675057363 COTQYMHROIAGRH-UHFFFAOYSA-N 247.132 1.782 0 50 BDAA CCSC[C@H](C)NCCc1ncnn1C 670467095 XRUKPGXLTROVQU-VIFPVBQESA-N 228.365 1.089 0 50 BDAA COc1ccc2c(c1)[C@@H](C(=O)O)[C@H](C)N2 1775956257 GNYANQLPCVGUMS-WKEGUHRASA-N 207.229 1.677 0 50 BDAA CC(C)NC(=O)c1ccc2c(c1)NC(=O)NC2 1776006583 WYQJBWRXTXVADU-UHFFFAOYSA-N 233.271 1.460 0 50 BDAA CC1CC(C(=O)N(C2CC2)[C@H](C)C(=O)O)C1 393796589 KKWBPZFMIVDXPU-QJAFJHJLSA-N 225.288 1.497 0 50 BDAA CN(CCCCO)c1ncnc2[nH]ccc12 276297526 ZTLYILMJKAGEML-UHFFFAOYSA-N 220.276 1.167 0 50 BDAA Cn1nnc(CSC2=Nc3ccccc3C2)n1 170617589 AZXNBXPCPGANIF-UHFFFAOYSA-N 245.311 1.730 0 50 BDAA Cc1nc(C(=O)N[C@H](CCO)C(C)(C)C)co1 170600731 YTNHMOXFSDIJQF-SNVBAGLBSA-N 240.303 1.510 0 50 BDAA Cc1n[nH]c(C)c1NC(=O)[C@@H]1CCCO[C@H]1C 188835500 NVCXDVLZVDPVLS-VHSXEESVSA-N 237.303 1.780 0 50 BDAA CC(C)(O)CC(=O)NOc1ccc(F)cc1 585129986 DKSACZAIBANVQH-UHFFFAOYSA-N 227.235 1.397 0 50 BDAA COC(OC)c1ccc2cccnc2n1 4352652 SVSHWQZULQIOEI-UHFFFAOYSA-N 204.229 1.921 0 50 BDAA in-vitro CN(C[C@H](O)CO)C(=O)[C@H]1CCCC(C)(C)C1 408215703 DXRVISYEWFFYCD-QWRGUYRKSA-N 243.347 1.014 0 50 BDAA CCc1nc(=N[C@@H](C)c2cnccn2)s[nH]1 585092044 CCLTWAJHLWKCKW-ZETCQYMHSA-N 235.316 1.486 0 50 BDAA COc1cc(C)c(C(=O)O)c(C(=O)O)c1 5277025 BKAJJSXMMCAGJS-UHFFFAOYSA-N 210.185 1.400 0 50 BDAA CN(CCC[C@H](O)c1cccnc1)N=O 5140706 OGRXKBUCZFFSTL-JTQLQIEISA-N 209.249 1.508 0 50 BDAA endogenous,world CCOc1ccc(C(=O)N2CCOCC2)cc1C 13582379 VSAPLVDINWJJJU-UHFFFAOYSA-N 249.310 1.866 0 50 BDAA Cc1ccc(-c2cc(=O)[nH]c(N)n2)cc1 16857685 FXEGZLMWILMFIJ-UHFFFAOYSA-N 201.229 1.328 0 50 BDAA O=C(c1cn[nH]c1)N1CCC[C@@H](C(F)(F)F)C1 19112516 JCFCZFOAGNHDSA-MRVPVSSYSA-N 247.220 1.824 0 50 BDAA CC(C)(C)OC(=O)N1CSC[C@H]1C(=O)O 57230 FJWNZTPXVSWUKF-LURJTMIESA-N 233.289 1.381 0 50 BDAA biogenic,in-vitro N[C@H](Cc1cccc2ccccc12)C(=O)O 391808 OFYAYGJCPXRNBL-GFCCVEGCSA-N 215.252 1.794 0 50 BDAA in-vitro NS(=O)(=O)c1ccc2c(c1)Cc1ccccc1-2 1059008 NUIDLTURDJZFNT-UHFFFAOYSA-N 245.303 1.905 0 50 BDAA in-vitro O=c1[nH]c2ccc(Br)cc2[nH]1 2387519 VWIGEYVTDXNDHV-UHFFFAOYSA-N 213.034 1.619 0 50 BDAA in-vitro C[C@@H](O)c1cn(Cc2ccc3c(c2)CCC3)nn1 163402305 RCDPZNMSBBEQFK-SNVBAGLBSA-N 243.310 1.868 0 50 BDAA CCc1cccc(OCCN2CCOCC2)c1 20118320 BNRFXRAADOAMLG-UHFFFAOYSA-N 235.327 1.960 0 50 BDAA COCCCN1C[C@H](c2ccccc2)[C@@H](N)C1 219604319 ZRAOYHYZEUVYES-KGLIPLIRSA-N 234.343 1.450 0 50 BDAA CC(C)OCCCNC(=O)c1ccncc1 2872533 HHKUYJWNHCPRES-UHFFFAOYSA-N 222.288 1.627 0 50 BDAA C[C@@H](CN(C)c1ncnc2[nH]ccc12)C(=O)O 263560862 RKHGSJPCIRVHGR-ZETCQYMHSA-N 234.259 1.115 0 50 BDAA Cc1coc(C)c1C(=O)N1CCC[C@@H](CO)C1 169796043 GBBKUMKPAAWFMM-LLVKDONJSA-N 237.299 1.741 0 50 BDAA C[C@@H]1OCC[C@]1(C)NCCN1CCCCC1 309828620 XXPPZZYJYFKPQZ-STQMWFEESA-N 226.364 1.629 0 50 BDAA Cc1cnn(C)c1CN[C@@H]1CC[C@@H](F)C1 335461471 JVFVQWVLAHBIPG-NXEZZACHSA-N 211.284 1.709 0 50 BDAA C[C@@H]1CN(C[C@@H]2COc3ccccc3O2)C[C@H]1O 387920288 OZWPJXUWQZOSGU-IJLUTSLNSA-N 249.310 1.139 0 50 BDAA CC1(C(=O)Nc2cnc3c(c2)OCC(=O)N3)CC1 2325784307 RWISIHPQDJJEAJ-UHFFFAOYSA-N 247.254 1.151 0 50 BDAA CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C 75008 QCHFTSOMWOSFHM-WPRPVWTQSA-N 208.261 1.162 0 50 BDAA biogenic,fda O=C1C[C@H](c2ccc(Cl)cc2)n2ncnc2N1 1288625 IIOUPVTUZAYDRW-SECBINFHSA-N 248.673 1.863 0 50 BDAA CC(=O)CCC(=O)NCCc1ccccc1F 2170494 CIMAKSUDEBKKMK-UHFFFAOYSA-N 237.274 1.854 0 50 BDAA NC(=O)Cc1ccccc1C(F)(F)F 2526260 RBYZOKNDDRTADS-UHFFFAOYSA-N 203.163 1.733 0 50 BDAA Cc1nc(C(F)(F)F)ccc1C(N)=O 2576772 XCJKJHKVOIBAPX-UHFFFAOYSA-N 204.151 1.508 0 50 BDAA CCOC(=O)CNC(=O)Cc1ccc(F)cc1 2739517 ZMEMUPYTVQSHCY-UHFFFAOYSA-N 239.246 1.048 0 50 BDAA COc1ccc(OCCCCNCCO)cc1 2902979 FWUWQZDYLGUXPM-UHFFFAOYSA-N 239.315 1.436 0 50 BDAA O=C(O)c1ccc(Cl)c(N2CCOCC2)c1 4245084 DHQJUAWXZZYMHR-UHFFFAOYSA-N 241.674 1.875 0 50 BDAA Cc1ccc2c(c1)C1(OCCCO1)C(=O)N2 4511531 TVTLYVBDOGQTAV-UHFFFAOYSA-N 219.240 1.537 0 50 BDAA O=C(NCc1ccno1)c1cc(C2CC2)[nH]n1 351924517 GMZWCKNVRQGOQJ-UHFFFAOYSA-N 232.243 1.205 0 50 BDAA CC(C)(C)OC(=O)N[C@]1(C)C[C@@H](N)C1 102237496 GBSIQLWXIWQGFC-WKFQBHICSA-N 200.282 1.391 0 50 BDAA CN(C)CCNCc1ccccc1Cl 20512082 SBVGXVDIPTVBKO-UHFFFAOYSA-N 212.724 1.991 0 50 BDAA Clc1cc(-n2cnnc2)ccc1-n1cncn1 65454742 UDZYWEVQHLPPSQ-UHFFFAOYSA-N 246.661 1.501 0 50 BDAA O=C1CC[C@@H](c2ccc(S(=O)(=O)F)cc2)N1 386230163 WWACFNVDJVQABJ-VIFPVBQESA-N 243.259 1.296 0 50 BDAA CCS(=O)(=O)NCc1nc2ccccc2o1 74778616 JMUHSQJOVRFOMU-UHFFFAOYSA-N 240.284 1.267 0 50 BDAA O=S(=O)(CC1CC1)N1CCC[C@H]2CCC[C@@H]21 334625608 FHJVNSMZYCYTOW-NEPJUHHUSA-N 243.372 1.991 0 50 BDAA CCC1(C(=O)N2[C@H]3COC[C@H]2C3)CCOCC1 335075178 JFTMPQLWQPTJMW-GHMZBOCLSA-N 239.315 1.193 0 50 BDAA CC1(C(=O)N[C@@H]2CCC[C@H](F)C2)COC1 335410794 VKNNKZXNPFIUJM-DTWKUNHWSA-N 215.268 1.420 0 50 BDAA Cn1cnc(NC(=O)c2ccccc2F)n1 335968643 RMGMFXBFSQZZMX-UHFFFAOYSA-N 220.207 1.207 0 50 BDAA O=C(CO)Nc1ccc(F)c(C2CC2)c1 336477123 CLWKDDWWUIVFAL-UHFFFAOYSA-N 209.220 1.634 0 50 BDAA COc1nccnc1-c1ccc2c(c1)OCCO2 32561763 XXPXSZPFOSJOGH-UHFFFAOYSA-N 244.250 1.923 0 50 BDAA Brc1cnc(O[C@H]2CCOC2)cn1 35635802 VZZBFVXUSRVFEM-LURJTMIESA-N 245.076 1.407 0 50 BDAA Cc1ccc([C@]2(O)CCCNC2)c(C)c1 71509799 XJVGUVMWEBRHCK-ZDUSSCGKSA-N 205.301 1.874 0 50 BDAA C[C@]12CC=CC[C@@]1(C)CS(=O)(=O)C2 43761735 NUBZDGOQZOAMTP-AOOOYVTPSA-N 200.303 1.777 0 50 BDAA CC(C)(NCCC(=O)O)[C@@H](O)c1ccccc1 96027929 WZMLDCYMWDZKHJ-LBPRGKRZSA-N 237.299 1.563 0 50 BDAA CC(C)NC[C@@H](O)C[S@](=O)c1ccccc1 96027602 ZLIQXOGPWGCZES-BDJLRTHQSA-N 241.356 1.153 0 50 BDAA CSC1=NCCN1C(=O)NC(C)(C)C 96027850 OFHXKPUACJVACV-UHFFFAOYSA-N 215.322 1.529 0 50 BDAA CC[C@H](C)NC(=O)[C@@H]1CC=CC[C@H]1C(=O)O 242495190 FYTSGHDTYDVNGZ-IVZWLZJFSA-N 225.288 1.568 0 50 BDAA CCC[C@@H](C)CN(CC)[C@H]1CCS(=O)(=O)C1 244718821 LRHRDGXGBPGTCY-NEPJUHHUSA-N 247.404 1.932 0 50 BDAA COC(=O)c1cncc(C(OC)OC)c1 606241653 PVJLLZGFEOXMIU-UHFFFAOYSA-N 211.217 1.160 0 50 BDAA Cc1nc(CN2C[C@@H]3CCN[C@@H]3C2)sc1C 534631050 ZNLLAFAKZNPJAX-WDEREUQCSA-N 237.372 1.554 0 50 BDAA NC(=O)c1cc(Br)cc(F)c1F 223750660 GPOZYURDVJMILC-UHFFFAOYSA-N 236.015 1.826 0 50 BDAA CCn1ccc(C(=O)NC2CCCCC2)n1 469303 ZRHCUCGPIJMPDZ-UHFFFAOYSA-N 221.304 1.966 0 50 BDAA O=C1C[C@@H](CN=c2cc[nH]cc2F)CN1C1CC1 641484366 OOWVFXVDZCATEC-VIFPVBQESA-N 249.289 1.065 0 50 BDAA C/C=C/CC(=O)N1CCO[C@H](CCOC)C1 584903852 ZMKVHWVZNJQROW-PGLGOXFNSA-N 227.304 1.217 0 50 BDAA C[C@@H]1C[C@@H]1C(=O)N1C[C@@H]2CN3CCCC[C@H]3[C@@H]2C1 685939516 NFLYKUNPBFDIJV-HTOAHKCRSA-N 248.370 1.585 0 50 BDAA O=c1c(C(F)(F)F)cccn1C[C@@H]1CCNC1 95529729 HLBJXXSRCHQNPB-MRVPVSSYSA-N 246.232 1.477 0 50 BDAA CO[C@@H]1CN(C(=O)CCSC)CC[C@@H]1C 187744702 ISHZPHLKKYGLKZ-VHSXEESVSA-N 231.361 1.623 0 50 BDAA CC(C)CCN[C@@H]1CCCn2ncnc21 191104817 ZYOAMKSUPMAKGG-SNVBAGLBSA-N 208.309 1.749 0 50 BDAA CCc1nc(C)cn1Cc1cc(COC)on1 715115843 QEYFNUYZUCYNFV-UHFFFAOYSA-N 235.287 1.937 0 50 BDAA COc1cccc(CNC(=O)Cn2ccnc2)c1 20137914 ZOLSCXSTMUFCDH-UHFFFAOYSA-N 245.282 1.208 0 50 BDAA Cc1cc(N2CC[C@@H]3C[C@H]32)n2ncnc2n1 804688640 KYHWTFVTAHMKLS-RKDXNWHRSA-N 215.260 1.031 0 50 BDAA NC(=O)Cc1ccc(Br)cc1 30519 ZBARBHKSSXDLMK-UHFFFAOYSA-N 214.062 1.477 0 50 BDAA in-vitro C/C=C(\C)C(=O)N1CC[C@@H]2NCCC[C@H]2C1 709939995 QRSRSRLUPCRWCK-HQCZBSGJSA-N 222.332 1.553 0 50 BDAA CC1(C)Cc2cccc(OCC(=O)O)c2O1 3626581 BDCGKUGCTFTPLS-UHFFFAOYSA-N 222.240 1.864 0 50 BDAA in-vitro O=C(O)CCC(=O)c1ccc2c(c1)OCCO2 3651466 LMDXEMFSAHAGGP-UHFFFAOYSA-N 236.223 1.505 0 50 BDAA in-vitro COC(=O)CNC(=O)c1ccc(F)cc1Cl 6740968 ZAEMWTSAPSKZMJ-UHFFFAOYSA-N 245.637 1.382 0 50 BDAA C[C@@H]1CCN(C(=O)C[C@@H](O)C2CC2)CCS1 1616179231 LYJNXUAKQWQXTP-MWLCHTKSSA-N 243.372 1.501 0 50 BDAA CC(C)N1CCN(C(=O)Cc2ccccc2)CC1 19787487 WEBQSTUEUGDUSD-UHFFFAOYSA-N 246.354 1.782 0 50 BDAA Cc1ccc(F)cc1C(=O)N1CC2(CN(C)C2)C1 1269391056 GTTKQQMIFAVWTD-UHFFFAOYSA-N 248.301 1.522 0 50 BDAA Fc1ccccc1[C@@H]1NCC[C@H]2N=CN[C@H]12 12375427 CUGLGYBRHHCWRK-WOPDTQHZSA-N 219.263 1.229 0 50 BDAA CCCCNc1cc(C)nn2cnnc12 16624039 PBENUOSDLZBGFP-UHFFFAOYSA-N 205.265 1.645 0 50 BDAA O=C(NCCO)c1cccc(C(F)(F)F)c1 16650081 RDSJZNRAPIQQOK-UHFFFAOYSA-N 233.189 1.428 0 50 BDAA C[C@@]1(c2ccccc2)NCCN2C(=O)CS[C@@H]21 19287497 CLZVWAWTBIWIMO-OLZOCXBDSA-N 248.351 1.407 0 50 BDAA O=C1C[C@@H](c2ncc(-c3ccccc3)[nH]2)CN1 200493135 RUWUFNUFVGGPDJ-SNVBAGLBSA-N 227.267 1.680 0 50 BDAA O=C(c1ccno1)N1C[C@@H]2C[C@@H]3COC[C@@H]3[C@@H]2C1 1857733951 HHGCUZHZIBFPDS-ZDCRXTMVSA-N 248.282 1.029 0 50 BDAA O=C(O)[C@H]1CCN(c2ccc(F)cc2)C1=O 2520435 GKKWONDBUXUCHF-VIFPVBQESA-N 223.203 1.263 0 50 BDAA in-vitro Cc1cc(OC[C@@H](O)CN)ccc1Cl 2533869 GRDZVACAKYVZEP-QMMMGPOBSA-N 215.680 1.347 0 50 BDAA in-vitro CN(C[C@H](O)C1CC1)C(=O)[C@H]1C[C@H]1C1CC1 252516917 XWMCOJVRGMDAIP-SRVKXCTJSA-N 223.316 1.262 0 50 BDAA CC1(C)CCC[C@@]1(O)CNc1ncc(F)cn1 292727615 HXHLHJCOWIURBS-GFCCVEGCSA-N 239.294 1.969 0 50 BDAA Cc1n[nH]cc1C(=O)N1CC[C@@](C)(F)C1 335939081 NSWYYRKSFGCGDS-SNVBAGLBSA-N 211.240 1.292 0 50 BDAA O=C(Nc1cnn2ncccc12)N1CCCC1 2325804174 YRYPWUJWXGTHHX-UHFFFAOYSA-N 231.259 1.357 0 50 BDAA O=C1Nc2ccccc2C(=O)C1(Cl)Cl 68721 OVFKPOZIUBFQMK-UHFFFAOYSA-N 230.050 1.995 0 50 BDAA Cc1ccc(N2C[C@H](C(N)=O)CC2=O)cc1C 314477 LSFGHDIRMLUNIO-SNVBAGLBSA-N 232.283 1.142 0 50 BDAA Cc1ccc(C(=O)CS(=O)(=O)O)cc1 2831622 QDOMIQNXYIGAJY-UHFFFAOYSA-N 214.242 1.066 0 50 BDAA O=C(CN1CCCC1)Nc1ccc(F)cc1F 3491598 GVYOZYDZUBWCAP-UHFFFAOYSA-N 240.253 1.999 0 50 BDAA C[C@@H]1CN(C)[C@H](C)C[C@H]1n1nc(O)cc1N 3882290 KERAHEXBXSFFAC-IWSPIJDZSA-N 224.308 1.072 0 50 BDAA CC(C)(C)OC(=O)N1Cc2c[nH]nc2C1 4243146 IBUNCTVDGYIKAP-UHFFFAOYSA-N 209.249 1.660 0 50 BDAA in-vitro O=C(NC1CCCCCC1)C(=O)NC1CC1 4856283 DQMAVLIGWKGPLC-UHFFFAOYSA-N 224.304 1.104 0 50 BDAA COc1c(C)cc(CO)c2c1C(=O)O[C@H]2OC 6202297 GAPMTIQSFBGAFF-GFCCVEGCSA-N 238.239 1.311 0 50 BDAA C1=CCCC2(OCCO2)C2(CC1)OCCO2 8628587 GYDPEDDJLLAVIV-UHFFFAOYSA-N 226.272 1.603 0 50 BDAA Cc1cc(F)ccc1NC1COCCOC1 309351665 XQWHAJHIVGBUJH-UHFFFAOYSA-N 225.263 1.961 0 50 BDAA OC1(c2cc(F)cc(F)c2)CCOCC1 63076801 IAOXCRBWNOMXEF-UHFFFAOYSA-N 214.211 1.963 0 50 BDAA O=C(COC(F)F)N1CCc2ccccc21 334208542 KCAJLHZUOIUNIP-UHFFFAOYSA-N 227.210 1.815 0 50 BDAA Cc1cc(C)nc([S@](=O)C(F)F)n1 9356642 RYUVHTDIDDPWSN-ZDUSSCGKSA-N 206.217 1.424 0 50 BDAA C[C@@]1(CCn2cccn2)NCCc2[nH]cnc21 65375588 MXKDAYYQYVPSDG-LBPRGKRZSA-N 231.303 1.057 0 50 BDAA Cc1cc(F)ccc1NC(=O)CCC(=O)O 83066 ZTUOJUZSDAFSRS-UHFFFAOYSA-N 225.219 1.937 0 50 BDAA O=C(c1ocnc1C1CC1)N1CCOCC12CC2 329503502 GUYZWOKVPRLDGR-UHFFFAOYSA-N 248.282 1.557 0 50 BDAA CN(Cc1nnc[nH]1)C(=O)NC[C@H]1CC=CCC1 284282849 WULWCCSMBYWPIO-JTQLQIEISA-N 249.318 1.302 0 50 BDAA CCCN1C[C@@H](C(=O)Nc2ccncc2)CC1=O 39404066 MEMSRLMJJZNLKN-JTQLQIEISA-N 247.298 1.279 0 50 BDAA C[C@@H]1CCn2ncc(C(=O)NC3CC3)c2C1 335507982 SJDOVPHUBCGZAX-MRVPVSSYSA-N 219.288 1.358 0 50 BDAA CCCCOCC(=O)NCc1ccncc1C 188865332 ZXLLZGHLDSPOMS-UHFFFAOYSA-N 236.315 1.823 0 50 BDAA COc1cccc([C@@H]2[C@@H](C(=O)O)CC(=O)N2C)c1 40162855 OMBSJXKIDSUKKC-CMPLNLGQSA-N 249.266 1.299 0 50 BDAA CSc1nccc(Br)n1 40448446 TZSQAGYDWPPKPE-UHFFFAOYSA-N 205.080 1.961 0 50 BDAA in-vitro CN1CC[C@@H](c2ccccc2)[C@H](CO)C1 135769879 PTRITADCAOWGKC-STQMWFEESA-N 205.301 1.714 0 50 BDAA O=C(O)c1cn2cc(Br)sc2n1 82310695 ZZARZXAKQBCCBX-UHFFFAOYSA-N 247.073 1.857 0 50 BDAA COC(=O)c1cc(Cl)c2c(c1)OCO2 88318114 SGGCOTOBSQPEJR-UHFFFAOYSA-N 214.604 1.855 0 50 BDAA CNC1(C(=O)NCC[C@H]2CCCCO2)CCC1 383779856 OYDKLDXRGBKCLK-LLVKDONJSA-N 240.347 1.204 0 50 BDAA Cn1cnc(-c2ccc(-n3cccn3)cc2)n1 426739987 ZCVZJYUBZXEWFL-UHFFFAOYSA-N 225.255 1.668 0 50 BDAA Cc1n[nH]c(C)c1-c1ccc(C(=O)N(C)C)o1 426493181 MKQCRMMNGKZTSL-UHFFFAOYSA-N 233.271 1.988 0 50 BDAA O[C@@H]1CCN(c2ncnc(Cl)c2Cl)C1 238712825 FBIWNKQFSGXNEV-RXMQYKEDSA-N 234.086 1.354 0 50 BDAA Cc1ccoc1CN1CCC(C(=O)O)CC1 164097448 ICAPQGWUNLBODB-UHFFFAOYSA-N 223.272 1.885 0 50 BDAA CC(C)=CC[C@]1(CO)CCCN(CC(=O)O)C1 91444819 AZISPTGCJZSZTF-CYBMUJFWSA-N 241.331 1.502 0 50 BDAA c1ccc(CN2CCNC3(CC3)C2)cc1 96028799 XINDIUOJBNUZMM-UHFFFAOYSA-N 202.301 1.624 0 50 BDAA OCC[C@H]1[C@@H]2C=C[C@H]3[C@H]2[C@@H]2[C@@H]1C=C[C@@H]2[C@@H]3CCO 247766108 KXACOQZUVIVRIM-RFMAHTBJSA-N 246.350 1.848 0 50 BDAA OCc1nc2ccccn2c1Br 258325531 UERLUJRUFRZVRN-UHFFFAOYSA-N 227.061 1.589 0 50 BDAA C[C@@H](Cn1ccnc1)NCc1cccc(CO)c1 534669293 UTYFEYHIMBSBBG-LBPRGKRZSA-N 245.326 1.554 0 50 BDAA CCOC(=O)[C@H]1CCCN(C(=O)CC)C1 1114451 OVCXDMTZRLIDIT-VIFPVBQESA-N 213.277 1.198 0 50 BDAA CC[C@H](C)Cc1nc(-c2cnc(C)nc2O)n[nH]1 822620079 YLHLGNPPTXPRRU-ZETCQYMHSA-N 247.302 1.864 0 50 BDAA CCCn1cnnc1CN(C)CCC(C)(C)O 670469698 AXCKWSYDVFWDFO-UHFFFAOYSA-N 240.351 1.281 0 50 BDAA CC[C@H](NC(=O)c1sc(F)cc1C)C(=O)O 1875291676 ICJNTDHUVZCVOV-LURJTMIESA-N 245.275 1.789 0 50 BDAA CC/C=C/CCN1C[C@H](N)C[C@@H](C(=O)O)C1 1875302802 HUYITJNVNQPNMP-YIZUVKHSSA-N 226.320 1.077 0 50 BDAA CC(C)(C)OC(=O)N[C@@H]1CC[C@@H](N)C1 36532969 PGBVMVTUWHCOHX-HTQZYQBOSA-N 200.282 1.391 0 50 BDAA in-vitro C/C=C/C(=O)Nc1cnc2n1CCCC2 1775988670 IPGYNCKAYPUTKK-GORDUTHDSA-N 205.261 1.734 0 50 BDAA C[C@H](Sc1nnnn1C)C(F)(F)F 134576942 VKHCACAPCWOROX-VKHMYHEASA-N 212.200 1.253 0 50 BDAA COC(=O)C1(F)CN(C(=O)OC(C)(C)C)C1 95630132 NBYZMANWZNNZDT-UHFFFAOYSA-N 233.239 1.118 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CC2(CC2)C[C@@H]1C(=O)O 96028798 VEIYKHIPSJIVRK-MRVPVSSYSA-N 241.287 1.861 0 50 BDAA in-vitro CC(=O)NC1(C(=O)O)CCC(F)(F)CC1 688298706 LFUVEMVAMKKBQR-UHFFFAOYSA-N 221.203 1.155 0 50 BDAA COc1ccncc1-c1cn(C)nc1C 904786699 AYJFIALUUHIPOY-UHFFFAOYSA-N 203.245 1.799 0 50 BDAA COC(=O)c1cc2c(OC)cccc2[nH]1 56808 GLCZQTLCVLVFGV-UHFFFAOYSA-N 205.213 1.963 0 50 BDAA in-vitro CC1(NC(=O)CCc2ccc(O)nn2)CCC1 1857683365 WBWBXWCNBVICRD-UHFFFAOYSA-N 235.287 1.174 0 50 BDAA CCOC(=O)[C@H]1[C@@H](C)C=C[C@H]2CNC[C@H]12 1800414166 MADCIZQAAPTMOD-NAKRPEOUSA-N 209.289 1.207 0 50 BDAA CCOC(=O)C[C@H](N)c1ccccc1C 3678304 MPRYVFLHNZNJLM-NSHDSACASA-N 207.273 1.948 0 50 BDAA in-vitro Cn1ccnc1CCN1CC[C@@H]2NCCC[C@@H]2C1 122809254 TZYNAKICEABEJN-OLZOCXBDSA-N 248.374 1.037 0 50 BDAA Cc1ncsc1CNC(=O)[C@]1(C)C[C@@H]1F 335121334 LHXMDPIISRJHQZ-WCBMZHEXSA-N 228.292 1.816 0 50 BDAA CCc1nc(C)c(C(=O)NCCc2c[nH]cn2)o1 20779096 BGSUOAZSHVPCKU-UHFFFAOYSA-N 248.286 1.241 0 50 BDAA O=C(O)[C@@H]1CS[C@@H](c2ccc(F)cc2)N1 138370 GPKWJQGAXZSDCF-IUCAKERBSA-N 227.260 1.614 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CCC[C@H](O)CC1 4253975 CRFSWDBNKHNGGA-VIFPVBQESA-N 215.293 1.768 0 50 BDAA in-vitro c1ccc2oc(N3CCCNCC3)nc2c1 14808517 FFOBGQKLYQWHRP-UHFFFAOYSA-N 217.272 1.628 0 50 BDAA in-vitro C[C@@H](C(=O)O)N1CCN(c2ccccc2)[C@H](C)C1 903708443 VHOJICBCJPCFJV-NEPJUHHUSA-N 248.326 1.670 0 50 BDAA CC[C@H](C)NC(=O)c1ccc2c(c1)OCCO2 13582454 YMZTYGNMQCWOLJ-VIFPVBQESA-N 235.283 1.986 0 50 BDAA COCCNCCNC(=O)[C@H]1CCC[C@@H](C)C1 237306562 ULZBLAOVQLIGPQ-NEPJUHHUSA-N 242.363 1.165 0 50 BDAA CO[C@@H]1CCCN(CCCn2ccnc2)C1 182748968 MMGLONDXLKWPQQ-GFCCVEGCSA-N 223.320 1.384 0 50 BDAA CCn1nncc1CN[C@H]1CCC1(C)C 418053920 DOEPAIUNLFWGGK-JTQLQIEISA-N 208.309 1.576 0 50 BDAA NC(=O)C[C@@H]1CCN(Cc2cccc(F)c2)C1 368575691 JJPJNXPGCHVWLG-NSHDSACASA-N 236.290 1.523 0 50 BDAA N[C@@H](CC(=O)Nc1ccc(Cl)cc1)C(=O)O 195715 XJABEVDWUJPSPQ-QMMMGPOBSA-N 242.662 1.081 0 50 BDAA CC(C)(C)NS(=O)(=O)Cc1ccccc1 304107 IRIVGVXUWNPUAQ-UHFFFAOYSA-N 227.329 1.905 0 50 BDAA CC(=O)CC(=O)N[C@H]1CCc2ccccc21 1626906 XEZMBOWHDAPPOA-LBPRGKRZSA-N 217.268 1.769 0 50 BDAA Cc1cocc1C(=O)N(CCC(=O)O)C(C)C 630128692 WKPHYIXOZSHTDL-UHFFFAOYSA-N 239.271 1.913 0 50 BDAA c1cc(-c2nnc3n2CCCCC3)n[nH]1 2356156912 WMENNPKAHJOKJS-UHFFFAOYSA-N 203.249 1.395 0 50 BDAA C[C@H]1C(=O)N2CCC[C@H]2c2nnc(C3CCC3)n21 2356161075 FHSWRCIBOPMWMH-WPRPVWTQSA-N 246.314 1.784 0 50 BDAA O=C(O)CC[C@@H]1COc2ccccc2O1 4196479 RSELCPGRYREMTC-MRVPVSSYSA-N 208.213 1.691 0 50 BDAA COc1ccc(C(=O)O)c(C(=O)O)c1OC 4972521 QSWJYWSRUJSAFH-UHFFFAOYSA-N 226.184 1.100 0 50 BDAA endogenous,in-man CCOC(=O)C1CCN(c2nnc(C)o2)CC1 116184611 YVQOJHCUOPPTBA-UHFFFAOYSA-N 239.275 1.158 0 50 BDAA NCCCNC(=O)O[C@@H]1CC/C=C/CCC1 103690951 MMNVKTBTNQJBEE-FMBMQGQPSA-N 226.320 1.950 0 50 BDAA C[C@H]1C=C(O)c2n(cn[n+]2Cc2ccccc2)N1 101015452 JJQIWJOOFKWSOY-JTQLQIEISA-O 243.290 1.063 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@H]2CNC[C@@H]21 22015978 OIKZNKIPPFFTKA-IUCAKERBSA-N 212.293 1.215 0 50 BDAA Cc1nsc(N(CCOCCO)C(C)C)n1 252502375 UPHUKIYOASLILL-UHFFFAOYSA-N 245.348 1.070 0 50 BDAA CN(CCCO)C(=O)c1cccc(F)c1 252508820 XUUXHBBBLDZCIS-UHFFFAOYSA-N 211.236 1.280 0 50 BDAA C=CC(=O)NCCc1nc2ccccc2o1 863971300 NTSPHAQVPALASH-UHFFFAOYSA-N 216.240 1.673 0 50 BDAA C[C@@H]1CN(C(=O)Cc2cccs2)C[C@@H](C)O1 30805 QFTWYKRKYBJFNQ-NXEZZACHSA-N 239.340 1.926 0 50 BDAA Cc1c(O)cc(Br)cc1CO 306963062 LEYASAVOGAWRAL-UHFFFAOYSA-N 217.062 1.955 0 50 BDAA Cc1cc(NC(=O)c2cccnc2S)nn1C 151063939 IYDSCJBXXIKNRL-UHFFFAOYSA-N 248.311 1.665 0 50 BDAA NC(=O)CCNc1nccc(C2CCCC2)n1 71751274 AQPPHQICIUDIJD-UHFFFAOYSA-N 234.303 1.422 0 50 BDAA O=C(O)[C@H]1C[C@@H](O)CCN1CCc1ccccc1 65397412 BZIDLYFZABDERB-QWHCGFSZSA-N 249.310 1.139 0 50 BDAA CC(C)OCC(=O)N1CCC[C@@](C)(F)C1 335039381 LEKGDBCUNQMKJR-LLVKDONJSA-N 217.284 1.762 0 50 BDAA COc1cc(F)c(F)cc1NC(N)=O 335673765 JCJACQDFCQBVIB-UHFFFAOYSA-N 202.160 1.464 0 50 BDAA NCc1ccc(-c2ccc(=O)[nH]c2)cc1 238625206 ZJNOJXPRRWZCQS-UHFFFAOYSA-N 200.241 1.501 0 50 BDAA C[C@H]1C[C@@H](NC(=O)c2cc(F)c[nH]2)CCO1 294349631 BBBKIEIRVFFMKY-CBAPKCEASA-N 226.251 1.451 0 50 BDAA COC(=O)[C@H]1[C@H]2CC[C@@](C)([C@@H]1O)C2(C)C 242649068 RTJAYDJSTWFECB-SREGZZRCSA-N 212.289 1.593 0 50 BDAA COC(=O)c1cnc([C@@H]2CCCNC2)s1 260701212 LAZIBZCSVCKQBN-SSDOTTSWSA-N 226.301 1.397 0 50 BDAA O=C(OCc1ccccc1)N1CC2(CCCN2)C1 66054700 RRZZJIWGDWBWGM-UHFFFAOYSA-N 246.310 1.761 0 50 BDAA in-vitro C=CC(=O)NCC[C@@H](CC)n1cccn1 1875376285 RFFZXRHVGKRAON-SNVBAGLBSA-N 207.277 1.527 0 50 BDAA C=CC(=O)NC[C@H]1CC(C)(C)CC[C@@H]1O 1875369104 QHZDEAUGFRBDED-ZJUUUORDSA-N 211.305 1.476 0 50 BDAA C=CC(=O)Nc1ccc(F)c(-n2nnnc2C)c1 1346091207 TUKRHXHZCOIBAM-UHFFFAOYSA-N 247.233 1.234 0 50 BDAA CN1C[C@@H](O)[C@H](Cc2ccnc3ccccc23)C1 1529119097 BMYJLYUZAPAUMO-IUODEOHRSA-N 242.322 1.700 0 50 BDAA C=CC(=O)N(C)c1ccc(OC)c(OC)c1 1120553019 PUNLIVPWTJGRNN-UHFFFAOYSA-N 221.256 1.853 0 50 BDAA CCn1ncnc1CN(C)CCCn1cccn1 215102570 DZTROOOMMBEASC-UHFFFAOYSA-N 248.334 1.017 0 50 BDAA C[C@H]1C[C@@H](C(=O)N(C)Cc2cc[nH]n2)CCC1=O 328937763 GLPLDVIZZXEURT-UWVGGRQHSA-N 249.314 1.373 0 50 BDAA CCOC(=O)c1c(N)ccnc1Cl 238301485 FSRJMFYAQBWRSF-UHFFFAOYSA-N 200.625 1.494 0 50 BDAA Ic1ccnc2c[nH]nc12 140277111 WCNHXAWBZNIZJF-UHFFFAOYSA-N 245.023 1.563 0 50 BDAA in-vitro Cn1c2c(ccc1=O)[C@@H](O)CC(C)(C)C2 11919782 QFLLFDSFNOHPLU-JTQLQIEISA-N 207.273 1.391 0 50 BDAA COc1ccc(NC(=O)CN(C)C)c(OC)c1 13323065 BYMADGQJFOJMNH-UHFFFAOYSA-N 238.287 1.204 0 50 BDAA O=C(O)[C@@H]1CCCN(c2ccc(Cl)nn2)C1 15443575 GHKQQSFOUOVEQU-SSDOTTSWSA-N 241.678 1.431 0 50 BDAA CCn1ncc(C)c1NC(=O)[C@H]1CCCCO1 19838108 VLGRYUKESBYASF-SNVBAGLBSA-N 237.303 1.719 0 50 BDAA O=C1CC[C@H](Cn2ccnc2-c2ccccc2)N1 1875242848 FDLWIJSZKXDWCX-GFCCVEGCSA-N 241.294 1.829 0 50 BDAA Cc1cc(C)nc(SCCC(=O)O)n1 37803 MULFLAMWNBZYLU-UHFFFAOYSA-N 212.274 1.660 0 50 BDAA in-vitro COc1ccc(Br)c(C(N)=O)c1 85133 CMTKLJYDFPAPJS-UHFFFAOYSA-N 230.061 1.557 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CC[C@H]2CNC[C@H]2C1 4203955 LRTPRHCNWAEZBN-UWVGGRQHSA-N 226.320 1.463 0 50 BDAA in-vitro COC(=O)c1cc(N)ncc1Br 12471953 FJPDYKLTAURVRU-UHFFFAOYSA-N 231.049 1.213 0 50 BDAA in-vitro C[C@H]1C[C@@H](C(F)F)n2ncc(C(=O)O)c2N1 675050980 DXUWZTPSALSWBM-NJGYIYPDSA-N 231.202 1.592 0 50 BDAA Cc1n[nH]c(=N[C@@H]2CC23CCCCC3)o1 328649737 IUNZFWQDMVYULP-SECBINFHSA-N 207.277 1.935 0 50 BDAA O=C(C[C@H]1C=CCCC1)NCC1(C(=O)O)CC1 909645658 QSTSKXMAQZFEPQ-JTQLQIEISA-N 237.299 1.714 0 50 BDAA CCCc1nccn1Cc1cnc(C)[nH]c1=N 2325810055 AFUDPJRXDGQYDG-UHFFFAOYSA-N 231.303 1.395 0 50 BDAA C=CC(=O)N1CC(C)(C)[C@@H]1c1cnn(C)c1 863971373 QVUQXYQERFHYGL-NSHDSACASA-N 219.288 1.516 0 50 BDAA O=C1CCCc2c1nc(-c1ccco1)n2O 209743 OVBYGPJDKVCWCT-UHFFFAOYSA-N 218.212 1.899 0 50 BDAA Cc1ccc(NC(=O)[C@H]2CCC(=O)N2)cc1C 269440 BURVMWJGQAAQFY-LLVKDONJSA-N 232.283 1.521 0 50 BDAA O=C(Cc1ccccc1)[C@@H]1CCOC1=O 294748 DASMEIPILISMQW-JTQLQIEISA-N 204.225 1.361 0 50 BDAA Cn1ccnc1[C@@H](O)c1ccc2c(c1)OCO2 305410 BVKNURQWULVXDC-NSHDSACASA-N 232.239 1.231 0 50 BDAA C[C@@H]1C(=O)NC(=O)[C@]1(C)c1ccccc1 510398 BPAQZGAZYDCWAN-PELKAZGASA-N 203.241 1.237 0 50 BDAA CC[C@@H](CO)NS(=O)(=O)c1ccc(C)cc1 2565614 LJSHGNALHZTWHB-JTQLQIEISA-N 243.328 1.044 0 50 BDAA O=c1cn[nH]c(NCc2ccc(Cl)cc2)n1 8739396 IXAVLIRTCMUYLV-UHFFFAOYSA-N 236.662 1.430 0 50 BDAA CN(C)c1ncccc1CNC[C@H]1CCOC1 20205349 QZDVBMZNXPGZGJ-LLVKDONJSA-N 235.331 1.274 0 50 BDAA CCCc1nc(C)cc(N2CC[C@H](N(C)C)C2)n1 65508071 VOHIJMVYNQULDM-LBPRGKRZSA-N 248.374 1.878 0 50 BDAA CN1CCC(O)(Cc2cccc(Cl)n2)CC1 39121562 FSSQFXBTQFOLCC-UHFFFAOYSA-N 240.734 1.734 0 50 BDAA CC(C)(C)NS(=O)(=O)c1ccccc1 242822 FFUBXANSXRGVKW-UHFFFAOYSA-N 213.302 1.763 0 50 BDAA biogenic,in-vitro CC(C)(C)OC(=O)N1CC[C@H]2CC[C@@H](C1)N2 38343332 WFPATFQNPHQQIG-ZJUUUORDSA-N 226.320 1.748 0 50 BDAA CCc1noc(C)c1C(=O)NCCc1c[nH]cn1 78723432 NWBPJFNIKZUWCE-UHFFFAOYSA-N 248.286 1.241 0 50 BDAA CN1CC[C@H](N2CCC[C@@H](C3CC3)C2)C1=O 335991972 JTLVXLQDXJXCPY-NEPJUHHUSA-N 222.332 1.339 0 50 BDAA CCOC(=O)N/C=C/C=C/NC(=O)OCC 39273603 DDELKAOKMFSZIG-KQQUZDAGSA-N 228.248 1.506 0 50 BDAA CC(=O)c1ccc(NC(=O)/C=C(\C)C(=O)O)cc1 71405365 VNRMCTMANZPEIC-BQYQJAHWSA-N 247.250 1.859 0 50 BDAA CN[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1C 84248949 FWTHDJLHNCEJBW-VHSXEESVSA-N 228.336 1.851 0 50 BDAA N[C@H]1CCCC[C@@H]1N1C(=O)c2ccccc2C1=O 41064635 ILZVDZXGAFHHND-RYUDHWBXSA-N 244.294 1.553 0 50 BDAA CN(C)CCn1cnc2c(F)cccc2c1=O 43000114 NNJAJFYQEPIMDV-UHFFFAOYSA-N 235.262 1.097 0 50 BDAA COC[C@@H]1CCCN1C(=O)Nc1cnns1 95501359 CWYPDXCVPACLOT-ZETCQYMHSA-N 242.304 1.181 0 50 BDAA O=C([C@@H]1[C@H]2CCCC[C@H]21)N1CCC[C@H](O)C1 245339157 QXYAIILHPHRTFA-NNYUYHANSA-N 223.316 1.406 0 50 BDAA COCCN1C[C@@H](Cc2ccc(O)cc2)CC1=O 244899701 ZOHNNGPOAUGDQQ-LBPRGKRZSA-N 249.310 1.430 0 50 BDAA COC(=O)Cc1cc(F)cc(F)c1C 261030697 FSXPSWXBFDXTRI-UHFFFAOYSA-N 200.184 1.989 0 50 BDAA Cc1cccn2ncc(-c3nccn3CCO)c12 1940198224 WIIJRYDMCDZRPE-UHFFFAOYSA-N 242.282 1.499 0 50 BDAA CCCc1cc(N(C)Cc2ncon2)nc(C)n1 823009637 INPZPJGVRVRGNI-UHFFFAOYSA-N 247.302 1.757 0 50 BDAA CC(=O)NCC1(C(F)(F)F)CCNCC1 685949371 OZVSQMKJQLRUFJ-UHFFFAOYSA-N 224.226 1.055 0 50 BDAA Nc1ccc(C(=O)N2CCCC2)c(F)c1 43570417 JURATKBVLXAVTN-UHFFFAOYSA-N 208.236 1.644 0 50 BDAA in-vitro C=CC(=O)N[C@H]1C[C@@]2(C(=O)OC(C)(C)C)C[C@@H]12 1875370084 BGEFEVJWOFXYEX-RVBZMBCESA-N 237.299 1.409 0 50 BDAA C=CC(=O)N[C@H]1c2ccccc2OC[C@@H]1OC 1875369138 SLCRYIDVFDHXNU-AAEUAGOBSA-N 233.267 1.437 0 50 BDAA Cc1cc(CCNC(=O)c2cc[nH]c2C)n[nH]1 1875319793 SCONBCQLFLZCLF-UHFFFAOYSA-N 232.287 1.327 0 50 BDAA CN1CCN(Cc2ccnc3ccccc23)CC1 23280516 WJYKTGQDCQBKAI-UHFFFAOYSA-N 241.338 1.982 0 50 BDAA CC(C)(C)OC(=O)N[C@H]1CC[C@@H](N)C1 36532970 PGBVMVTUWHCOHX-SFYZADRCSA-N 200.282 1.391 0 50 BDAA in-vitro C[C@H](C(=O)N1CCC[C@@H](c2cnn[nH]2)C1)C1CC1 1775985530 JJAAODAESSDFAM-GXSJLCMTSA-N 248.330 1.557 0 50 BDAA C=CC(=O)NC[C@H]1CCCc2cccnc21 1776007249 FXLBKVIGXHGWIO-LLVKDONJSA-N 216.284 1.804 0 50 BDAA C=CC(=O)NC[C@@H]1CCC[C@@]2(CCOC2)O1 1776006822 WPFTVJYGYCIOKE-JQWIXIFHSA-N 225.288 1.017 0 50 BDAA CC[C@@H]1CCN(c2nc(C(=O)O)co2)C1 166276347 ZFKFBOMSZHEQPB-SSDOTTSWSA-N 210.233 1.609 0 50 BDAA CCc1ccc2c(c1)CCN2C(=O)NC 221244057 AMVMXOQVYMJBOL-UHFFFAOYSA-N 204.273 1.951 0 50 BDAA CC(C)(C)[C@@H](NC[C@H]1CC=CCC1)C(N)=O 195573575 WPRRWLBDEZOFOW-QWRGUYRKSA-N 224.348 1.832 0 50 BDAA C=CC(=O)N[C@@H](c1nccn1C)C1CCOCC1 585122705 MSJQKMNEXHBDFD-GFCCVEGCSA-N 249.314 1.190 0 50 BDAA COc1ccc(I)nc1 11535695 PTKTXYDJIOBEOD-UHFFFAOYSA-N 235.024 1.695 0 50 BDAA in-vitro CCCn1ccnc1CN(C)Cc1nc(C)no1 215125453 XAXMXRWRWHLJOI-UHFFFAOYSA-N 249.318 1.617 0 50 BDAA CCOC(=S)NC(=O)c1ccccc1 5574006 GCMIBRWGMZXOOW-UHFFFAOYSA-N 209.270 1.738 0 50 BDAA CCc1cnccc1C(CCO)CCO 15782043 HYXNGGPDDBRXMQ-UHFFFAOYSA-N 209.289 1.492 0 50 BDAA Cc1cc(NC[C@@H]2CCCO2)c2nncn2n1 16622670 JMNXXQVNOWDIDT-VIFPVBQESA-N 233.275 1.024 0 50 BDAA COc1ccc2[nH]c3c(c2c1)CCN[C@@H]3C(=O)O 120367 GHEBCEHFQAHKRP-LBPRGKRZSA-N 246.266 1.448 0 50 BDAA biogenic,in-vitro COC(=O)c1ccc(C(F)(F)F)nc1 154401 NEATXKNYTRXHQL-UHFFFAOYSA-N 205.135 1.887 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1[C@H](C(=O)O)COC1(C)C 159349 XUYBSTJQGVZMSK-ZETCQYMHSA-N 245.275 1.443 0 50 BDAA in-vitro CCC[C@H]1CN(C(=O)c2cnns2)CCO1 120187545 VYSLLRDHMDJZQQ-QMMMGPOBSA-N 241.316 1.179 0 50 BDAA Cc1ccncc1NC(=O)[C@@H](C)OC(F)F 2325812140 XVSORZZOZIKMAO-SSDOTTSWSA-N 230.214 1.956 0 50 BDAA Cc1ccccc1CN(C[C@H](C)O)C[C@@H](C)O 757379 QNGJVVICQYFMCY-BETUJISGSA-N 237.343 1.559 0 50 BDAA CN(CCO)C(=O)C1CCC(F)(F)CC1 127106499 OUOWPIUMZZDXFM-UHFFFAOYSA-N 221.247 1.263 0 50 BDAA CC1(CO)CCN(C(=O)C[C@@H]2CCOC2)CC1 401673006 MPBUEBGHGYZBED-NSHDSACASA-N 241.331 1.034 0 50 BDAA Cc1nnc(CN2CCO[C@H](C(C)(C)C)C2)o1 408214885 PZLIXKMJVCBGEI-JTQLQIEISA-N 239.319 1.625 0 50 BDAA Cc1ncn(CCN[C@@H](C)CCN(C)C)c1C 670470923 FDSZPMKHBARVCR-NSHDSACASA-N 238.379 1.430 0 50 BDAA Cc1cc(-c2ccccc2)n2nc(N)nc2n1 617554 ZCOHGHCESYZASH-UHFFFAOYSA-N 225.255 1.682 0 50 BDAA in-vitro COC(=O)c1csc(Br)n1 4198773 YOWKNNKTQWCYNC-UHFFFAOYSA-N 222.063 1.692 0 50 BDAA in-vitro O=C(Nc1ccccc1)[C@@H]1CCCNC1 8075027 OMRRMLNZFJXOTG-SNVBAGLBSA-N 204.273 1.625 0 50 BDAA O=C(OCC(F)F)OCC(F)(F)F 113564729 XKTWAHHQPNARES-UHFFFAOYSA-N 208.082 1.967 0 50 BDAA OC[C@@H]1C[C@H](O)CCN1Cc1ccccc1 117385360 RWRUUJIGSSPHBC-QWHCGFSZSA-N 221.300 1.004 0 50 BDAA Nc1cnc(-n2ccnc2-c2ccccn2)cn1 65420184 OCKPKLSVKTYQFC-UHFFFAOYSA-N 238.254 1.307 0 50 BDAA CC(C)NC(=O)[C@H]1Cc2ccccc2O1 11690062 WVHWEBQYUWKGKL-LLVKDONJSA-N 205.257 1.515 0 50 BDAA COc1ccc([C@@H]2CC(=O)NCCS2)cc1 39251769 GVYWKFZAQBPVIC-NSHDSACASA-N 237.324 1.989 0 50 BDAA Cc1noc(-c2ccccc2)c1NC(=O)C(N)=O 185436872 HJQFPGCQVGXWLD-UHFFFAOYSA-N 245.238 1.074 0 50 BDAA CC(=O)c1ccc(NC(=O)c2ccnn2C)cc1 2739031 IBOYKVIZDFFWLH-UHFFFAOYSA-N 243.266 1.875 0 50 BDAA COC[C@H](C)NCc1ccc2c(c1)OCO2 4030968 ADEAKWCDCFOHJJ-VIFPVBQESA-N 223.272 1.540 0 50 BDAA in-vitro Cc1nccc(C(C)(C)C)c1-c1nnn[nH]1 72447022 UERYWHIRHAPUAQ-UHFFFAOYSA-N 217.276 1.868 0 50 BDAA O=C(Nc1ccccc1Cl)c1nc[nH]n1 5679782 QFUWKVRRYGDANS-UHFFFAOYSA-N 222.635 1.710 0 50 BDAA CCCc1nnc(S)n1C[C@@H]1CCCO1 5855386 LDICNPCDWFAHPV-QMMMGPOBSA-N 227.333 1.698 0 50 BDAA O=C(O)C1(COc2ccc(F)cc2)COC1 71654945 TWWICOGFXQOMSW-UHFFFAOYSA-N 226.203 1.306 0 50 BDAA O=C(O)c1cnc2ncc(Br)cn12 89229099 DIOGTIVUKTZYTE-UHFFFAOYSA-N 242.032 1.190 0 50 BDAA Nc1ccnc(N2CC[C@H](N3CCCCC3)C2)n1 228004533 XHSQYHUIXZINAQ-NSHDSACASA-N 247.346 1.123 0 50 BDAA CC[C@@H](C)n1nc(C(=O)OC)cc1C=O 238850443 BQPHECGZHZFRNO-SSDOTTSWSA-N 210.233 1.453 0 50 BDAA COC(=O)c1ccc(S(C)(=O)=O)cc1F 97757383 NLLKCUOCUBCOFS-UHFFFAOYSA-N 232.232 1.016 0 50 BDAA O=C1OC[C@H](c2ccccc2)N1C1CCNCC1 144106786 ONASBZCKEKLGPB-CYBMUJFWSA-N 246.310 1.932 0 50 BDAA Cc1cccc(C)c1CN1CC[C@H](CO)[C@@H](O)C1 335119284 MWMRIFHFHZUPQO-HIFRSBDPSA-N 249.354 1.479 0 50 BDAA CC(C)[C@H](NC(=O)c1cnn[nH]1)c1ccccn1 534654393 ISQZWBRPVDTDFG-NSHDSACASA-N 245.286 1.327 0 50 BDAA C[C@H](O)CN(C)C(=O)N1[C@@H](C)CCC[C@@H]1C 685939800 CMCOGBKPPQHWJR-DCAQKATOSA-N 228.336 1.682 0 50 BDAA COC(=O)[C@H](C)NCc1c(F)cncc1F 685945924 GGTGFLNVHOKXDG-LURJTMIESA-N 230.214 1.011 0 50 BDAA CCC(CC)[C@H](N)C1(O)C[C@@H]2CC[C@H](C1)N2C 958528259 LQVIBTOOZPOZCZ-WJLOJVBCSA-N 240.391 1.738 0 50 BDAA N[C@@H](CC1CC1)[C@@]1(O)CCCSC1 958528847 WOPFLJWDUSPCRF-VHSXEESVSA-N 201.335 1.372 0 50 BDAA Cn1ncc2nc(C(F)(F)F)c(N)cc21 1772717242 KSECZOSXIXAOGZ-UHFFFAOYSA-N 216.166 1.569 0 50 BDAA CCC1(C(=O)N2CCC[C@@H](C(=O)O)C2)CCC1 136121983 INTDSLPTZPNCKH-SNVBAGLBSA-N 239.315 1.890 0 50 BDAA O=C(O)c1ncc(Br)s1 38540795 BQRYPTVDLJGHAU-UHFFFAOYSA-N 208.036 1.604 0 50 BDAA in-vitro C[C@H]1CNC[C@H](C)N1C(=O)OC(C)(C)C 60280133 RBOGBIZGALIITO-IUCAKERBSA-N 214.309 1.604 0 50 BDAA in-vitro CCc1ncnc(N2C[C@@H](O)C(C)(C)C2)c1F 279336508 DOAYLHSCJQYLLD-SECBINFHSA-N 239.294 1.385 0 50 BDAA FC(F)COCCOc1cccn2ccnc12 408525133 MEDKOMOVZXUOCN-UHFFFAOYSA-N 242.225 1.995 0 50 BDAA O=c1ccc(F)cn1CCCCCCO 190733386 AOSUFFSFNRMISU-UHFFFAOYSA-N 213.252 1.540 0 50 BDAA C=CC(=O)N1CCC[C@H](c2nc(C)no2)C1 791327997 AOKNNEULUMRHFN-VIFPVBQESA-N 221.260 1.270 0 50 BDAA O=C(/C=C/c1ccco1)NC[C@@H]1CCCO1 433613 OVVKKROODYGGJY-QRGHLMKCSA-N 221.256 1.588 0 50 BDAA NC(=O)c1ccc(Br)cc1 406945 ZRWNRAJCPNLYAK-UHFFFAOYSA-N 200.035 1.548 0 50 BDAA in-vitro C[C@H]1C[C@@H](NC[C@@](C)(O)CN(C)C)CC[C@H]1C 221857375 AOCAKCXXIXRELJ-ZOBORPQBSA-N 242.407 1.713 0 50 BDAA Cc1ccc(Cl)c(P(=O)(O)O)c1 1870281 UATXVBCNRKZPIQ-UHFFFAOYSA-N 206.565 1.451 0 50 BDAA in-vitro CCN(CC)C(=O)c1cccc(C(=O)OC)c1 5845984 IDCIKRQWQOPCOZ-UHFFFAOYSA-N 235.283 1.955 0 50 BDAA CN(C)CCNCc1ccc2c(c1)OCO2 19366534 YGHQJIHQMUDTEP-UHFFFAOYSA-N 222.288 1.067 0 50 BDAA CC(C)(C)C(=O)Nc1ncccc1C=O 161843 ANABHCSYKASRRW-UHFFFAOYSA-N 206.245 1.879 0 50 BDAA in-vitro O=C1[C@H]2C[C@H]1CN(C(=O)OCc1ccccc1)C2 102145495 TYGFNYVBAIHYBE-RYUDHWBXSA-N 245.278 1.844 0 50 BDAA in-vitro COc1ccc(-c2nc(CN)co2)cc1 19723006 ARUADPINZQKRCD-UHFFFAOYSA-N 204.229 1.809 0 50 BDAA in-vitro CC[C@@H](NS(C)(=O)=O)c1ccc(C)cc1 14219733 KKTADHYOPFPZIF-LLVKDONJSA-N 227.329 1.995 0 50 BDAA Cc1cc(NCc2cnc3n2CCC3)nc(C)n1 719861856 GSYQYUKQQIIYRY-UHFFFAOYSA-N 243.314 1.848 0 50 BDAA CCOC(=O)[C@H]1CC[C@@H](C(F)(F)F)OC1 953019111 MUBVZXCAMNOVRS-BQBZGAKWSA-N 226.194 1.907 0 50 BDAA O=C(O)CCc1c(C(=O)O)[nH]c2ccccc12 13213 BYJQAPYDPPKJGH-UHFFFAOYSA-N 233.223 1.883 0 50 BDAA CCOC(=O)c1ccc(NC(=S)NC)cc1 116533 GJSAMKSUEZLZFA-UHFFFAOYSA-N 238.312 1.780 0 50 BDAA O=C(Nc1ccccc1F)[C@@H]1CCCO1 475188 LAIOMYSKKCVGEV-JTQLQIEISA-N 209.220 1.943 0 50 BDAA Cc1cc(C)n(C[C@H](O)CNCc2ccco2)n1 812235 BBKQXYSANRUXJD-GFCCVEGCSA-N 249.314 1.244 0 50 BDAA O=C(O)Cn1ccc(-c2ccccc2)n1 2567205 WLGJCAOQGPHLPW-UHFFFAOYSA-N 202.213 1.635 0 50 BDAA in-vitro CN1C[C@H]2CN(Cc3ccccc3)C[C@@H](C1)C2=O 4656478 QKANPQSBUFNOGL-OKILXGFUSA-N 244.338 1.249 0 50 BDAA COC(=O)C[C@@H]1CN([C@@H]2C=CCCC2)CCO1 226756159 WOKDJWIFJQSRFL-VXGBXAGGSA-N 239.315 1.359 0 50 BDAA CC[C@H](C)[C@H]1NC(=O)[C@H](c2ccccc2)NC1=O 227169659 AVNJOSAPWBBPES-WCQGTBRESA-N 246.310 1.388 0 50 BDAA Cc1cc2c(c(-c3cnccn3)c1)O[C@H](CN)C2 67966413 HPQIXPMPSYCBSE-NSHDSACASA-N 241.294 1.714 0 50 BDAA CCCc1n[nH]c(=O)n1-c1ccc(OC)cc1C 65407032 CKDXJBPSIVXHSC-UHFFFAOYSA-N 247.298 1.830 0 50 BDAA C=CC(=O)N1CCC[C@H]1Cn1nc(C)nc1C 863971544 YCKQXFBXQLUZTH-NSHDSACASA-N 234.303 1.072 0 50 BDAA COc1ccc(N/C=C2\CCOC2=O)cc1 6558621 MCDHYKPKUHQAFK-CMDGGOBGSA-N 219.240 1.938 0 50 BDAA C[C@@H]1CCO[C@@H]1C(=O)N1CCC(CF)CC1 334523565 CDTNBPNZFFGUEP-KOLCDFICSA-N 229.295 1.620 0 50 BDAA CC[C@@H]1CC[C@@H](N[C@H]2CCCNC2=O)C1 245225265 RAFJKSXQFOUAIH-MXWKQRLJSA-N 210.321 1.433 0 50 BDAA C/C=C(\C)C(=O)N(C)CC[C@H](N)C(C)C 381402851 QMHQBTYYAIEVLZ-RUYJGKKWSA-N 212.337 1.784 0 50 BDAA O=C1NCC[C@@H]1Oc1ccc(Cl)c(F)c1 179075534 OASDBKZLAOPYRN-VIFPVBQESA-N 229.638 1.746 0 50 BDAA COCCN1CCC[C@](CC2CC2)(C(=O)O)C1 91737153 FZWNNAHKTSBRNE-CYBMUJFWSA-N 241.331 1.600 0 50 BDAA COc1nccc(Br)c1C(=O)O 238422444 FYWDZQBDVQKWHK-UHFFFAOYSA-N 232.033 1.551 0 50 BDAA Nc1ccc(Oc2ccnc(N)n2)c(F)c1 261507370 HUYPRFFXQDWKLA-UHFFFAOYSA-N 220.207 1.572 0 50 BDAA CCN1CCC[C@H](Nc2noc(C3CC3)n2)C1 823109892 UGYNYONAOCKCMG-JTQLQIEISA-N 236.319 1.843 0 50 BDAA C[C@H]1CN(C(=O)OC(C)(C)C)CCC12CNC2 686086570 GFUHZEZABTZUTN-JTQLQIEISA-N 240.347 1.853 0 50 BDAA C=CC(=O)N[C@@H]1CCOC2(CCSCC2)C1 1335324868 VYKAQHWVJSZRDE-SNVBAGLBSA-N 241.356 1.733 0 50 BDAA N[C@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1N 38579550 NWDYSRZJOLDMRE-CKUJCDMFSA-N 236.318 1.932 0 50 BDAA in-vitro CCOC(=O)c1csc2c1CCOC2 91297100 FREVQORUYCDGQO-UHFFFAOYSA-N 212.270 1.998 0 50 BDAA in-vitro Cn1ccc(C(=O)N[C@H]2CCC[C@H]2CCO)c1 275119863 IZNCCPMCQYNHJI-JQWIXIFHSA-N 236.315 1.306 0 50 BDAA Cc1ccn2ncnc2c1NC(=O)[C@H]1CCCO1 585124875 XMGNKRFALFKVKH-SECBINFHSA-N 246.270 1.155 0 50 BDAA Cc1cccc(N2CC[C@@H](C(=O)O)C2=O)c1 6860342 CDYNQYZODLGTJT-SNVBAGLBSA-N 219.240 1.433 0 50 BDAA in-vitro O=C(O)[C@H]1CCCN1C(=O)CCc1ccncc1 155797892 FBSGPNDDYCXGHE-LLVKDONJSA-N 248.282 1.090 0 50 BDAA COc1ccc(C23OC(=O)CC2CC(=O)O3)cc1 1848443147 XJKUBDPXZQWUTM-UHFFFAOYSA-N 248.234 1.358 0 50 BDAA COc1cccc(CN2CCNCC2)c1OC 19735259 RHKQXCFGQFIGNO-UHFFFAOYSA-N 236.315 1.109 0 50 BDAA CN1CCC(n2ccnc2-c2nccn2C)CC1 1857728360 YKGZBAWUVPMVSK-UHFFFAOYSA-N 245.330 1.550 0 50 BDAA O=C(O)[C@H]1CS[C@@H](c2ccccc2)N1 40086 AZDYQBFYMBALBY-BDAKNGLRSA-N 209.270 1.475 0 50 BDAA biogenic,in-vitro CC(C)(C)OC(=O)NCC[C@H]1CCCNC1 4202258 XQIKKZRRQGXGHF-SNVBAGLBSA-N 228.336 1.901 0 50 BDAA in-vitro CC1(F)CC(NC(=O)c2cscn2)C1 334847444 UEKXYXGDVAWKRE-UHFFFAOYSA-N 214.265 1.764 0 50 BDAA Nc1ccc(C(=O)Nc2cccnc2)cc1 12540155 WCXIIJKFSVCDPK-UHFFFAOYSA-N 213.240 1.916 0 50 BDAA in-vitro Fc1ccc(I)nc1 14982824 SKKQNFJMWPLVDB-UHFFFAOYSA-N 222.988 1.825 0 50 BDAA in-vitro Cc1ccc(C(=O)N[C@@H]2CCC[C@H]2O)cc1 132468181 VSMYYZIMGJUHME-VXGBXAGGSA-N 219.284 1.638 0 50 BDAA CC[C@H]1C(=O)NC(=O)[C@@]1(C)c1ccccc1 296 WYOMHOATUARGQV-GWCFXTLKSA-N 217.268 1.627 0 50 BDAA in-man CC(C)C(=O)N1C(=O)c2ccccc2C1=O 392745 IVIHOQMJEBQALJ-UHFFFAOYSA-N 217.224 1.465 0 50 BDAA COc1cc(NC[C@H](O)CO)c2ncccc2c1 1706274 LVTSSNAUZIPOBF-JTQLQIEISA-N 248.282 1.009 0 50 BDAA COCCNCCOc1ccc(OC)cc1 2931098 ACYLCVHQFPQNBA-UHFFFAOYSA-N 225.288 1.310 0 50 BDAA CC[C@@H](C)NC(=O)C(=O)NCCc1ccccc1 2497354 QNQSSAYNTLMSJD-LLVKDONJSA-N 248.326 1.260 0 50 BDAA NCCCCNC(=O)OCc1ccccc1 2562439 IZGKHHFFYLRBPL-UHFFFAOYSA-N 222.288 1.652 0 50 BDAA biogenic CCOC(=O)[C@@]1(C(=O)O)C[C@H]1c1ccccc1 3080829 DIKKCRMDEAACQI-GWCFXTLKSA-N 234.251 1.808 0 50 BDAA CCC(=O)Oc1c(OC)cc(C=O)cc1OC 4823296 AFTJTWZHPCMFMB-UHFFFAOYSA-N 238.239 1.832 0 50 BDAA O=C(Cc1ccccc1)NCCN1CCCCC1 6529339 XIAWWNGOBRCJSH-UHFFFAOYSA-N 246.354 1.831 0 50 BDAA O=C(Nc1cnccn1)[C@H]1CC=CC[C@H]1C(=O)O 6699469 DBUYWQOHIJTZNR-DTWKUNHWSA-N 247.254 1.082 0 50 BDAA Nc1ccc(Br)c(F)c1C=O 116551496 MPXYFWVNQJCORX-UHFFFAOYSA-N 218.025 1.983 0 50 BDAA COc1ccccc1[C@@H]1CNCCN1C 20268285 DYELDQSXNPYCMG-NSHDSACASA-N 206.289 1.271 0 50 BDAA C[C@H](N[C@H]1C[C@@H](C)OC1=O)[C@H](C)n1cccn1 248264830 XLRCKWRJQOSDJY-RCWTZXSCSA-N 237.303 1.126 0 50 BDAA O=C(CCn1cncn1)Nc1ccccc1 25435850 XFBXUEBBVTUCJW-UHFFFAOYSA-N 216.244 1.307 0 50 BDAA CNc1nc(C)cc(N2CC[C@H](O)[C@@H](C)C2)n1 229492664 CUNDFUHBNCXRHP-WPRPVWTQSA-N 236.319 1.034 0 50 BDAA Cc1ncccc1C(=O)N[C@@H](C)c1cnn(C)c1 20866533 WCJGEPMZTBIGPN-VIFPVBQESA-N 244.298 1.615 0 50 BDAA COC(=O)c1cc(F)c(N)cc1Br 116402957 CKJNUHFTKVVRPG-UHFFFAOYSA-N 248.051 1.957 0 50 BDAA C=CC(=O)N1CCCC[C@H]1c1ccnn1C 863971299 NQUAAAIKJNBZKI-NSHDSACASA-N 219.288 1.660 0 50 BDAA CCOC(=O)C[P@](=O)(O)c1ccccc1 22343245 NYVLPHULKVVXAO-UHFFFAOYSA-N 228.184 1.145 0 50 BDAA Cc1cccc(-n2cnnc2Cn2cccn2)c1 67880861 RZTZFIHNCGLEEY-UHFFFAOYSA-N 239.282 1.821 0 50 BDAA O=C1CCCC[C@@H]1[C@@]1(O)C(=O)Nc2ccccc21 75312 VWHKAOILSLADJS-IINYFYTJSA-N 245.278 1.586 0 50 BDAA biogenic COC(=O)c1ccccc1N1CC(C)(C)C1=O 1401042 YUIMZWUVQNKNQP-UHFFFAOYSA-N 233.267 1.846 0 50 BDAA CC[C@@]1(CO)CCCN1C(=O)CCCC(C)=O 331316506 YLZPWAIFCYPNEX-ZDUSSCGKSA-N 241.331 1.509 0 50 BDAA CCC(C)(C)C(=O)N1CC[C@H](c2nc[nH]n2)C1 332405226 LNXGYSUFTOUURX-VIFPVBQESA-N 236.319 1.557 0 50 BDAA O=C(C[C@H]1CCCCO1)N1CCC[C@H]1CF 335667402 OKUXFXXPFAGBST-WDEREUQCSA-N 229.295 1.906 0 50 BDAA CNc1ncccc1C(=O)N[C@H]1C[C@@H]2OCC[C@H]12 219628983 ZKWDYZDDNGXHMQ-MIMYLULJSA-N 247.298 1.031 0 50 BDAA Cc1nc(C)c(C(=O)N[C@@H]2CC[C@H](F)C2)o1 336519604 XLHFDMOLVHHPBV-DTWKUNHWSA-N 226.251 1.912 0 50 BDAA CC[C@H](C)OCC(=O)N[C@H]1CC[C@H](CO)CC1 133303917 KVXRMFDJWFZLOW-SDDRHHMPSA-N 243.347 1.469 0 50 BDAA Cc1nc(NCC(C)(C)CO)c2cnn(C)c2n1 72161964 IABRKWQGWJVMPL-UHFFFAOYSA-N 249.318 1.102 0 50 BDAA Cc1nsc(N2C[C@H]3[C@H](C2)C3(C)C)n1 136252506 CZSDMRAUZCHRBY-YUMQZZPRSA-N 209.318 1.939 0 50 BDAA Nc1cc2c(cc1N)OC(F)(F)C(F)(F)O2 149305279 YRIFFQGLVKTXHO-UHFFFAOYSA-N 238.140 1.808 0 50 BDAA CCONC(=O)NC[C@@H](C)Cn1ccnc1C 162675725 DSSCEBBEUVFMFR-SECBINFHSA-N 240.307 1.078 0 50 BDAA N[C@@H]1CCN(C(=O)NCC2CCCCC2)C1 335109178 LJYFERHIQYBCBS-LLVKDONJSA-N 225.336 1.309 0 50 BDAA O=C(O)Cc1ccc(F)nc1C(F)(F)F 238691864 ZOSGZXDCXAWFFZ-UHFFFAOYSA-N 223.125 1.867 0 50 BDAA CCCn1ncnc1[C@@H](C)NC(=O)C1CC=CC1 534592112 XURSULNOUMWUEC-SNVBAGLBSA-N 248.330 1.832 0 50 BDAA COC(=O)c1ccc(Cl)cc1S(C)(=O)=O 585662162 KHKJTYHNJKJRFN-UHFFFAOYSA-N 248.687 1.530 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2CC(=O)[C@@H]2C1 66339681 SSFIFLZYPGAHGB-HTQZYQBOSA-N 211.261 1.442 0 50 BDAA in-vitro CS[C@@H](C)C(=O)Nc1ccncc1F 132409947 NIYPFJMHZHBAEC-LURJTMIESA-N 214.265 1.911 0 50 BDAA CC(C)(C)C[C@H](N)[C@@]1(O)CCSC1 958528964 ZYEHJDCDVYNDMT-WCBMZHEXSA-N 203.351 1.618 0 50 BDAA CCN1CCN=C1NCc1ccccc1 1775997783 LUBSFGNWNYRADG-UHFFFAOYSA-N 203.289 1.468 0 50 BDAA C=CC(=O)Nc1n[nH]c2cc(OC)ccc12 1775988953 UKVKNPNCFVFGNV-UHFFFAOYSA-N 217.228 1.696 0 50 BDAA CC(C)(C)c1noc(CCc2ncc[nH]2)n1 585133619 NMSKKWGQRVCUQJ-UHFFFAOYSA-N 220.276 1.875 0 50 BDAA Cc1nn(C)cc1NC(=O)[C@H]1CCCO[C@H]1C 188016361 UTGCXRVPWPDJKO-UWVGGRQHSA-N 237.303 1.482 0 50 BDAA CCCc1nccn1-c1cnc(N)cn1 65371463 SQWIYCDVPGYSFN-UHFFFAOYSA-N 203.249 1.197 0 50 BDAA O=C(O)[C@]1(Oc2ccccc2)CCCOC1 725674823 CCMOYUBVNBHHRF-LBPRGKRZSA-N 222.240 1.699 0 50 BDAA O=C(Nc1ccccn1)[C@@H](O)c1ccccc1 258681 FPOGTSHZRWBREI-LBPRGKRZSA-N 228.251 1.754 0 50 BDAA CC(C)(C)OC(=O)N1CCC[C@]1(C)C(=O)O 391235 YQXRKJHVAUKXRN-LLVKDONJSA-N 229.276 1.861 0 50 BDAA in-vitro CCOC(=O)C(C(=O)OCC)[C@H]1C=CCC1 1689823 UAZCLBJEBNSEDV-VIFPVBQESA-N 226.272 1.695 0 50 BDAA in-vitro COC(=O)[C@@H]1CC[C@H](CBr)C1 116795799 RJCDRLMUQNCVTP-NKWVEPMBSA-N 221.094 1.971 0 50 BDAA COC(=O)c1ccc(C(=O)NC(C)C)cc1 10454317 YDJNKBLBCLNXJY-UHFFFAOYSA-N 221.256 1.611 0 50 BDAA in-vitro O=C(n1ccnc1)C(F)(F)C(F)(F)F 13282341 VZUSRIIEPFQBNE-UHFFFAOYSA-N 214.093 1.721 0 50 BDAA in-vitro CC[C@H](C)c1nc([C@@H](C)NC(=O)C23CC2C3)n[nH]1 1875358632 CTPBAZLATYQDTF-NEKJPYIXSA-N 248.330 1.905 0 50 BDAA COc1ccc2[nH]c3c(c2c1)CNCC3 19798360 HWQBIEUTTWNYFT-UHFFFAOYSA-N 202.257 1.822 0 50 BDAA biogenic,in-vitro O=C1NCCNc2cc(Br)ccc21 149560793 VEGQVKQLPZPWOM-UHFFFAOYSA-N 241.088 1.604 0 50 BDAA in-vitro c1ccc(CN2CC[C@@]3(CCNC3)C2)cc1 26896629 ZLFPWTIKFBLPGM-CQSZACIVSA-N 216.328 1.872 0 50 BDAA in-vitro Cc1nc(-c2ccccn2)[nH]c(=O)c1Cl 5176332 OJQCKFYDDABJEA-UHFFFAOYSA-N 221.647 1.794 0 50 BDAA NC(=O)CCc1c(O)ccc2ccccc12 13560911 ARFRNBQNIMKECT-UHFFFAOYSA-N 215.252 1.963 0 50 BDAA COc1ccc(CN2CCC[C@@H](O)C2)cc1C 199278 DBLCBPSGLKZCOO-CYBMUJFWSA-N 235.327 1.960 0 50 BDAA COC[C@@H](C)NCc1ccc(OC)c(OC)c1 263196 QNMAKJPRKQTXCB-SNVBAGLBSA-N 239.315 1.828 0 50 BDAA in-vitro O=C(Cc1n[nH]c2ccccc12)N1C[C@H]2C[C@@H]2C1 628507092 SXTNHTJNTPBDFM-NXEZZACHSA-N 241.294 1.584 0 50 BDAA O=C(O)[C@H]1CC(=O)N(C2CCCCC2)C1 6147476 JXNDLFWQCQNSRP-QMMMGPOBSA-N 211.261 1.252 0 50 BDAA in-vitro NNC(=S)Nc1ccccc1Br 20426740 IZUROGMFYWVTHE-UHFFFAOYSA-N 246.133 1.609 0 50 BDAA CCc1[nH]ccc1C(=O)N(C)C[C@H](C)C(=O)O 909147535 GYYJNJVIPGWMBC-QMMMGPOBSA-N 238.287 1.370 0 50 BDAA CCCOCC(=O)Nc1c(C)ccn2ncnc12 821632419 RADFGNPGZMOZTC-UHFFFAOYSA-N 248.286 1.403 0 50 BDAA NC(=O)[C@H]1CCCN(Cc2ccc(F)cc2)C1 278817 DPWAZNKOJKMLTR-NSHDSACASA-N 236.290 1.523 0 50 BDAA CS[C@H](CO)[C@@H](C)Nc1ccc(C)nn1 228322074 NKVKQGLUVQKTBB-RKDXNWHRSA-N 227.333 1.309 0 50 BDAA O=C(N[C@@H]1CCN2CCCC[C@@H]12)c1ccoc1 229385840 SUTDZVVGZFTBBD-NEPJUHHUSA-N 234.299 1.636 0 50 BDAA C[C@@H]1CN(CC2CC(F)(F)C2)CC[C@@H]1O 334580003 RJFIJESNBABMRA-SCZZXKLOSA-N 219.275 1.734 0 50 BDAA CCCN1CCC[C@H](N=c2cc[nH]cc2F)C1 952974568 BDHZCUVVNFXMNZ-NSHDSACASA-N 237.322 1.929 0 50 BDAA O[C@]12Oc3ccccc3C=C1N1CCC2CC1 52856 XGGQLPQFCCSUJG-CQSZACIVSA-N 229.279 1.834 0 50 BDAA biogenic CC[C@@H](CO)NC(=O)c1ccc(C)cc1 383737 BQADMKZKMUYENW-NSHDSACASA-N 207.273 1.496 0 50 BDAA Nc1nnc([C@@H]2CCCC[C@H]2C(=O)O)s1 618752 OCGXJHZVJKDUMY-PHDIDXHHSA-N 227.289 1.479 0 50 BDAA O[C@H](Cn1ccnc1Cl)c1ccncc1 1514444 LIAAOOFVDDDVLP-SECBINFHSA-N 223.663 1.665 0 50 BDAA CCCC(=O)Nc1cccc(C(N)=O)c1 3040748 DZYCSRMTMDCDGB-UHFFFAOYSA-N 206.245 1.524 0 50 BDAA CCOC(=O)[C@@]1(C)Oc2ccccc2NC1=O 4073003 KBOOAIFNPGEURG-LBPRGKRZSA-N 235.239 1.339 0 50 BDAA COc1cc(OC)c(OC)cc1CNC1CC1 6704520 AWMJZXHBBNPNBJ-UHFFFAOYSA-N 237.299 1.964 0 50 BDAA CCS(=O)(=O)Nc1cc(C(C)(C)C)on1 6706554 VZYGOFQWHRYTLG-UHFFFAOYSA-N 232.305 1.734 0 50 BDAA O=C1NCC[C@H]2CN(Cc3ccccc3)C[C@@H]12 114863726 KLBIDDAWGHRPBL-QWHCGFSZSA-N 230.311 1.255 0 50 BDAA Cc1cnn2c(-c3ccccc3)cc(=O)[nH]c12 228386890 ZZROBFCAXIFQSD-UHFFFAOYSA-N 225.251 1.998 0 50 BDAA CN[C@@H](C)CNC(=O)c1csc(Cl)n1 864095787 BWBZYQCYDHQXTO-YFKPBYRVSA-N 233.724 1.134 0 50 BDAA CCSCCN1CC=C(CNC(C)=O)CC1 65503529 UFGRWQQTANVBKK-UHFFFAOYSA-N 242.388 1.508 0 50 BDAA OCCNCCCOc1ccccc1F 23634609 NJZJZPSREHELKY-UHFFFAOYSA-N 213.252 1.177 0 50 BDAA O=C(O)CCC(=O)Nc1ccc(Cl)cn1 3074601 QQIDLXZIPGBDSP-UHFFFAOYSA-N 228.635 1.538 0 50 BDAA CCOc1cc(C(=O)N2CC[C@@H](N)C2)ccc1C 236888027 RANFSVUREIBHRP-GFCCVEGCSA-N 248.326 1.567 0 50 BDAA CC(C)C(=O)Nc1ccc2c(c1)CNCCO2 261562544 WJPURZVTHGNKBZ-UHFFFAOYSA-N 234.299 1.763 0 50 BDAA Cc1c(C(=O)O)sc2nnc(C(C)C)n12 33503343 WTHNWZIGPDZSON-UHFFFAOYSA-N 225.273 1.921 0 50 BDAA CNCCNC(=O)OCc1ccccc1 34502875 MJBYFHHGDZWPJP-UHFFFAOYSA-N 208.261 1.132 0 50 BDAA Cc1cnc(C(=O)N2C[C@@H]3CCC[C@H]32)cn1 336609751 MLLYLHJPPNMNIO-GXSJLCMTSA-N 217.272 1.410 0 50 BDAA Cc1c(C(=O)O)cccc1N(C)S(C)(=O)=O 226088084 LBFIQHBTBGZVIO-UHFFFAOYSA-N 243.284 1.089 0 50 BDAA Cc1nnc(CNC(=O)CCC(C)(C)C)o1 426405466 GTOQAMSBLNGTMV-UHFFFAOYSA-N 225.292 1.821 0 50 BDAA CC1(C)Oc2ccc(C(=O)O)cc2C1=O 196793097 ZOKUYPATXXBCSI-UHFFFAOYSA-N 206.197 1.739 0 50 BDAA Cc1nc(N2Cc3ccccc3C2)[nH]c(=N)n1 383664427 KENDGJUOVWWXFO-UHFFFAOYSA-N 227.271 1.113 0 50 BDAA Cc1nn(C)cc1CN1C[C@H](C(C)C)[C@@H](N)C1 91381775 AFCWDGHFAAQDFC-OLZOCXBDSA-N 236.363 1.144 0 50 BDAA C[C@H](CO)Nc1nnc(-c2ccccc2)s1 267148045 BPAOBCBSAWGJCR-MRVPVSSYSA-N 235.312 1.998 0 50 BDAA c1cc([C@H]2CCCN(c3ccncn3)C2)ncn1 91575414 KMWUTCJLUUMLEE-NSHDSACASA-N 241.298 1.651 0 50 BDAA CN[C@@H](C)Cc1cccc(C(=O)OC)c1 96027727 XUBNCSJYHRNRGE-VIFPVBQESA-N 207.273 1.624 0 50 BDAA CN(C)P(=O)(Oc1ccco1)N(C)C 405265 MBYJXHRJFIOGRY-UHFFFAOYSA-N 218.193 1.890 0 50 BDAA COC(=O)c1cc(O)c(Cl)c(O)c1 148947241 KCLHTSDISVJYNQ-UHFFFAOYSA-N 202.593 1.538 0 50 BDAA CC(C)CC(=O)Nc1ncc(C(=O)O)o1 725256478 PKUKGPAYBYKVAL-UHFFFAOYSA-N 212.205 1.357 0 50 BDAA CC[C@H](NC(=O)C1(CO)CC1)c1ccc(C)cn1 584891583 BKHNTXXLLYUVNQ-NSHDSACASA-N 248.326 1.730 0 50 BDAA Cc1nnc(CN2CCc3n[nH]c(C)c3C2)s1 670436578 BQUAEFKGRPXULK-UHFFFAOYSA-N 249.343 1.436 0 50 BDAA C[C@@H](COc1ccccc1)NCc1nc(O)n[nH]1 699426722 OKGKQXABZDUOFY-VIFPVBQESA-N 248.286 1.067 0 50 BDAA C=CC(=O)N1CCC[C@@H](C[C@H]2CCOC2)C1 952884507 HQHDVXVYBREPJV-NWDGAFQWSA-N 223.316 1.838 0 50 BDAA CCOP(=O)(OCC)[C@H](OC)C(=O)OC 4825724 ORDHSXIQNXYWNF-QMMMGPOBSA-N 240.192 1.398 0 50 BDAA in-vitro COC1(c2ccc(C(=O)O)cn2)CCOCC1 1772716107 QBCXRTXSLAWIDT-UHFFFAOYSA-N 237.255 1.432 0 50 BDAA FC(F)(F)Cc1nnc2ccc(Cl)nn12 36903742 RKHIHLDFDRKWDN-UHFFFAOYSA-N 236.584 1.883 0 50 BDAA in-vitro C=CC(=O)N1CCO[C@@](C)(C(C)(C)C)C1 1776005373 AOWHEIHGRSVXPA-GFCCVEGCSA-N 211.305 1.836 0 50 BDAA O=C(OCC(F)F)c1cc(C2CC2)[nH]c(=O)c1 170598056 IFCGZAGUPAXWGC-UHFFFAOYSA-N 243.209 1.674 0 50 BDAA O=C1CC[C@@H](Sc2ccc(F)cc2)C(=O)N1 170596279 QWDSHHPDHGILCA-SECBINFHSA-N 239.271 1.723 0 50 BDAA C1CCN(C[C@H]2CCCN2C[C@@H]2CCOC2)C1 170623264 AKKCFUTZPKSJLU-UONOGXRCSA-N 238.375 1.583 0 50 BDAA C[C@H]1OCCC[C@@H]1C(=O)Nc1ncccc1O 190173873 BUXBWOLXYPNONV-BDAKNGLRSA-N 236.271 1.541 0 50 BDAA C[C@H](NC(=O)N1CCCC1)C(C)(F)F 307223410 ZTXKMVLVVQVQKA-ZETCQYMHSA-N 206.236 1.836 0 50 BDAA CCOC(=O)[C@@H](C)[C@H](C)NC(=O)NC(C)C 225741506 GXNLHUITWSSTIZ-IUCAKERBSA-N 230.308 1.282 0 50 BDAA Cc1ccccc1CN[C@H]1C(=O)NCC[C@H]1C 193563194 RJOHUIMPKRRQJP-DGCLKSJQSA-N 232.327 1.609 0 50 BDAA Cc1nsc(N[C@@H]2CCC[C@@H]2CO)n1 195531025 QUKZXHGECCPEIZ-HTQZYQBOSA-N 213.306 1.419 0 50 BDAA Cc1ccccc1/C=C1/NC(=O)NC1=O 72112 JVIQAUUOTMODKJ-RMKNXTFCSA-N 202.213 1.175 0 50 BDAA CC(C)(C)OC(=O)N1CCn2nc(N)cc2C1 202468761 ZFTDHMFOVBQLSF-UHFFFAOYSA-N 238.291 1.216 0 50 BDAA in-vitro Nc1ccccc1C(=O)Nc1cccnc1 346247 KNACUADYYQPXOO-UHFFFAOYSA-N 213.240 1.916 0 50 BDAA in-vitro COC(=O)[C@@H]1C=CCN1C(=O)OC(C)(C)C 16698087 YDQDZLXTPXNOKO-QMMMGPOBSA-N 227.260 1.335 0 50 BDAA in-vitro NC[C@H](O)c1ccccc1Br 2553998 LNRDJBNFUFLKON-QMMMGPOBSA-N 216.078 1.441 0 50 BDAA in-vitro CC(C)(C)Oc1ccc(C[C@@H](N)C(=O)O)cc1 4899542 SNZIFNXFAFKRKT-LLVKDONJSA-N 237.299 1.818 0 50 BDAA in-vitro COCCNC(=O)[C@@H](C)Oc1cccc(C)c1 14399305 APOOXYRUHSOWDN-LLVKDONJSA-N 237.299 1.525 0 50 BDAA NC1CCC2(CC1)C[C@@H]2C(=O)NCC1CC=CC1 1615546080 JQNWAAJSWJJVLE-JVWICGRDSA-N 248.370 1.976 0 50 BDAA Cc1nc[nH]c1-c1nnc2n1CCS[C@H]2C 1775978964 RHWWVYKSSQXBBM-ZETCQYMHSA-N 235.316 1.784 0 50 BDAA C[C@H](c1nnc2n1CCSCC2)n1ccnc1 1775978715 VBYYOWMDHQSBQI-SECBINFHSA-N 249.343 1.373 0 50 BDAA COc1ccc(/C=C2/NC(=S)NC2=O)cc1 12410530 XNQUYEHNKGAJNI-RMKNXTFCSA-N 234.280 1.040 0 50 BDAA C[C@@H]1CC(c2cc[n+]([O-])cc2)C[C@@H](C)O1 15442206 POEIANNQTQKHAA-NXEZZACHSA-N 207.273 1.991 0 50 BDAA Nc1cncc(N2CCCC3(CCOCC3)C2)n1 1857671190 PEYBFNXSETUAFO-UHFFFAOYSA-N 248.330 1.456 0 50 BDAA COC(=O)[C@H](C)Oc1ccc2ccc(=O)oc2c1 237736 NKDZQZOSXGWNAK-QMMMGPOBSA-N 248.234 1.733 0 50 BDAA biogenic Cc1ccc([C@H]2N[C@H](C(=O)O)CS2)cc1 277862 HTRWLFRKMUVNPG-UWVGGRQHSA-N 223.297 1.783 0 50 BDAA in-vitro OC[C@@H]1CCCC[C@H]1NCC(F)(F)F 125304362 CZJKBMADPQLTJX-JGVFFNPUSA-N 211.227 1.689 0 50 BDAA Cc1ccncc1C(=O)N(CC(=O)O)C(C)C 262831716 RPHOPGHUYKUWDK-UHFFFAOYSA-N 236.271 1.325 0 50 BDAA c1cn2c(n1)CC[C@H](CNCc1cscn1)C2 275481927 IMGWUEHYVBRAES-SNVBAGLBSA-N 248.355 1.692 0 50 BDAA CC[C@@H](O)CN(C)C[C@@H]1CCc2nccn2C1 328654128 XFYROQFEOWUEDF-NWDGAFQWSA-N 237.347 1.148 0 50 BDAA CC1(C)CNC[C@H](NC(=O)C(=O)C(C)(C)C)C1 2325774986 OOUKKMPIPGMVHA-SECBINFHSA-N 240.347 1.106 0 50 BDAA Cc1nnc(N2CC[C@H](CC(F)F)C2)nc1C 2325775581 MJACROBFJLYRSL-SECBINFHSA-N 242.273 1.970 0 50 BDAA N[C@H]1COc2cccc(Br)c21 238647444 FDWXLXRSLLDBEX-LURJTMIESA-N 214.062 1.841 0 50 BDAA CC(=O)Cc1nc(-c2ccccc2)no1 32613 GJXFDOPCWOTFQZ-UHFFFAOYSA-N 202.213 1.868 0 50 BDAA O=C(NCc1cccnc1)c1ccccc1O 36231 LLHYIXXSXIVIEP-UHFFFAOYSA-N 228.251 1.717 0 50 BDAA Cc1ncc(O)c(N2CCSCC2)n1 390302 GMQDLFLZFYPHIB-UHFFFAOYSA-N 211.290 1.044 0 50 BDAA O=C(O)CCCS(=O)(=O)c1ccccc1 4987766 DBHMOMYHWIMTRS-UHFFFAOYSA-N 228.269 1.325 0 50 BDAA O=c1cc2c(n[nH]1)-c1ccccc1CCC2 54930833 RGZUCGKBLUSWKJ-UHFFFAOYSA-N 212.252 1.926 0 50 BDAA CC(=O)Nc1cccc(Br)[n+]1[O-] 59987454 FYNRGZNUTISRMT-UHFFFAOYSA-N 231.049 1.041 0 50 BDAA CCCc1cc(C(=O)NC2CCNCC2)no1 20861092 DQJKLFVPUUNUIQ-UHFFFAOYSA-N 237.303 1.109 0 50 BDAA COC[C@H](C)NC(=O)c1cccc(F)c1 58163491 IOTNPLWHBVWIFA-QMMMGPOBSA-N 211.236 1.590 0 50 BDAA CCN(CCOCCO)c1ccnc(C)c1 252490724 KZRGPNKIOADPOI-UHFFFAOYSA-N 224.304 1.225 0 50 BDAA c1ncn2c1CN(c1nnc(C3CC3)o1)CC2 329709683 LRQXVIKNLISZOV-UHFFFAOYSA-N 231.259 1.164 0 50 BDAA 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Cc1cc[n+](CCC(=O)O)c2ccccc12 40964 OVYHCEKEBAYAEO-UHFFFAOYSA-O 216.260 1.910 0 50 BDAA Cn1nccc1NC(=O)C1CCCCC1 116668 CGEZCGHSHBFLOH-UHFFFAOYSA-N 207.277 1.939 0 50 BDAA CN(C)C[C@@H]1CCC[C@H](CN(C)C)C1=O 393559 WFFCWXMFKGCIGF-PHIMTYICSA-N 212.337 1.095 0 50 BDAA in-vitro CC[C@@H](C(=O)NC(N)=O)c1ccccc1 1842753 AJOQSQHYDOFIOX-SECBINFHSA-N 206.245 1.375 0 50 BDAA in-man CCCNC(=O)Nc1ccc(C(=O)O)cc1 2566620 SVUWGPJOSNXIPG-UHFFFAOYSA-N 222.244 1.916 0 50 BDAA COC[C@@H](C)Nc1nnc(-c2cccnc2)o1 863981154 YHXDKJYSFXADIT-MRVPVSSYSA-N 234.259 1.578 0 50 BDAA Cc1ccnc(NC(=O)c2cccnc2)n1 4750138 JQDQDBIFCMQCEN-UHFFFAOYSA-N 214.228 1.432 0 50 BDAA Cc1cc(=O)n2ccc3nc(C)oc3c2n1 4770023 BGHLQCSTRPQMLL-UHFFFAOYSA-N 215.212 1.453 0 50 BDAA CCn1c([C@@H](C)NC=O)nc2ccccc21 4810461 LJKRKASNJJXZID-SECBINFHSA-N 217.272 1.863 0 50 BDAA Cc1nc(NC[C@@H]2CCCO2)sc1C(=O)O 8024728 JZHCJZBEZQCGOU-ZETCQYMHSA-N 242.300 1.741 0 50 BDAA O=C(O)[C@H]1CCC(=O)[C@@H]1Cc1ccccc1 4110066 XUZNWUPKDRCVGX-WDEREUQCSA-N 218.252 1.909 0 50 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NLRMZSOKPSIULU-UHFFFAOYSA-N 236.315 1.133 0 50 BDAA COC(=O)c1ccc(CNc2cn(C)nn2)cc1 32578130 OLLWFWGERCITMT-UHFFFAOYSA-N 246.270 1.214 0 50 BDAA CC(C)N1CCC(N(C)C[C@@H]2CCCO2)CC1 32541444 QETWGALKWRVLME-AWEZNQCLSA-N 240.391 1.970 0 50 BDAA CCc1nc(CN(C)Cc2cc(C)on2)no1 54316689 QPVKOYGNJROACC-UHFFFAOYSA-N 236.275 1.560 0 50 BDAA COC[C@H]1CN(c2ccc(C(C)=O)cc2)CCO1 408521627 BDUPEJNAHDFITD-CQSZACIVSA-N 249.310 1.741 0 50 BDAA CCOC(=O)c1cc2cc(OC)ccc2oc1=O 190447 YGHIIBLLAKLTBT-UHFFFAOYSA-N 248.234 1.978 0 50 BDAA biogenic CC(=O)N1CC2(C)CN(C(C)=O)CC(C)(C1)C2 225083 SAEOBLSPCWUOCJ-UHFFFAOYSA-N 238.331 1.113 0 50 BDAA Cc1ccc[n+](Cc2cnc(C)nc2N)c1 274384 INJSPOBQHYBGNS-UHFFFAOYSA-N 215.280 1.011 0 50 BDAA O=C(Nc1ccc(Cl)cc1)Nn1cnnc1 329883 BLJMZHOTFSTIAH-UHFFFAOYSA-N 237.650 1.707 0 50 BDAA O=C(NC1CCCC1)[C@@H]1COc2ccccc2O1 379704 QBHPKFGCVVUPLD-ZDUSSCGKSA-N 247.294 1.885 0 50 BDAA Cc1ccccc1-n1c(N)cc(=O)[nH]c1=S 1064197 GVBPHNROJVCVBR-UHFFFAOYSA-N 233.296 1.786 0 50 BDAA O=C1NC(=O)[C@@H](Nc2ccccc2)S1 1201501 CZKJOYVNKGANKU-QMMMGPOBSA-N 208.242 1.408 0 50 BDAA CCCCCC(=O)N[C@H](CC)C(=O)O 2472233 KMYCWXDNJSZPOM-MRVPVSSYSA-N 201.266 1.546 0 50 BDAA Cc1cn2nc(Br)sc2n1 8720096 FPEOMUHJNJUHPT-UHFFFAOYSA-N 218.079 1.862 0 50 BDAA CCOC(=O)[C@H](C)Sc1cnccn1 4110178 WIZNUAZBKWKOSS-ZETCQYMHSA-N 212.274 1.520 0 50 BDAA CC[C@H]1CN(c2nccnc2C)CC[C@@]1(C)O 67966190 NEVLEAQNGQVGKQ-WCQYABFASA-N 235.331 1.772 0 50 BDAA O=C1NCC[C@H]1CCOc1cc(F)cc(F)c1 864091375 UGWGJJUNNOCBGY-QMMMGPOBSA-N 241.237 1.870 0 50 BDAA COc1ccc(Br)c(C(=O)O)n1 71256522 DJLLBSHGCMLODW-UHFFFAOYSA-N 232.033 1.551 0 50 BDAA N[C@H]1CCCN(C(=O)/C=C/c2cccnc2)C1 158194215 ABSNMGRTUWGPMH-FYJFLYSWSA-N 231.299 1.045 0 50 BDAA Fc1cnccc1CN1CCSCC1 336228327 BMUXSFKJCXWCAE-UHFFFAOYSA-N 212.293 1.770 0 50 BDAA COC(=O)CC[C@@]1(C)CN(C)[C@H](C)CC1=O 39408480 KIOGZDPPKUPOPV-SKDRFNHKSA-N 227.304 1.239 0 50 BDAA O=c1[nH]c2cc(Br)ccc2c(=O)o1 38537920 PDGHWWQDMPEMKS-UHFFFAOYSA-N 242.028 1.244 0 50 BDAA in-vitro O=C(NC1CC1)N1C[C@H]2CCCC[C@H]2C1 175623499 UZVZJCSFBKMZIB-AOOOYVTPSA-N 208.305 1.980 0 50 BDAA Ic1ccc2nccn2n1 40448076 KKBGGLUVDVJPBO-UHFFFAOYSA-N 245.023 1.334 0 50 BDAA C[C@]12CC=CC[C@]1(C)CN2S(C)(=O)=O 45069598 COZHPEYEEBQCJB-ZJUUUORDSA-N 215.318 1.377 0 50 BDAA Cc1nn(C)c(C)c1[C@@H]1OCC[C@H]1C(=O)O 322297709 VOHQSEWJVVPGDD-PSASIEDQSA-N 224.260 1.199 0 50 BDAA COC(=O)c1ccc(OC)c2nc(N)ncc12 91692834 HTVOFKQDVUDZNH-UHFFFAOYSA-N 233.227 1.007 0 50 BDAA c1ccc2c(c1)C[C@H](CN1CCOCC1)CCO2 95497985 UBXKXFKYQXMAPX-CYBMUJFWSA-N 247.338 1.960 0 50 BDAA CCOC(=O)c1ccc2ccc(N)cc2n1 95802883 VJWQPISSVRITND-UHFFFAOYSA-N 216.240 1.994 0 50 BDAA COc1cccc(C)c1C(=O)N1CCOCC1 824792591 KXZIYXKPJGHTAZ-UHFFFAOYSA-N 235.283 1.476 0 50 BDAA O=C(OCc1ccccc1)N1C[C@@H]2C[C@@]2(CO)C1 575447768 UFGWUTLIQUXXEX-JSGCOSHPSA-N 247.294 1.637 0 50 BDAA C[C@@H](NC(=O)c1ccc(C(=O)O)nc1)C(F)F 389686922 DGZNBZCROOWQON-RXMQYKEDSA-N 244.197 1.163 0 50 BDAA CSCC(=O)N1CCN(CC2CCC2)CC1 584903499 CEKYKDCPGMADJL-UHFFFAOYSA-N 242.388 1.294 0 50 BDAA COC(=O)c1cc(F)c(O)cc1Cl 675050725 QNJBWPPFQXADCB-UHFFFAOYSA-N 204.584 1.971 0 50 BDAA Cc1cc(NC(=O)NCCc2ccco2)on1 1875252391 IRBWZJBJRIDPBS-UHFFFAOYSA-N 235.243 1.940 0 50 BDAA C[C@@H](N)c1ccc(Br)cn1 44138882 VKVGAVMRFMGWMB-RXMQYKEDSA-N 201.067 1.864 0 50 BDAA in-vitro C=CC(=O)NC(C)(C)C(=O)Nc1ccccc1 1776003408 NPAPGTFMSWOOLE-UHFFFAOYSA-N 232.283 1.706 0 50 BDAA C[C@]1(N)CCN(C(=O)OCc2ccccc2)C1 49587182 YUBXVEPWFANRDT-ZDUSSCGKSA-N 234.299 1.746 0 50 BDAA in-vitro O[C@@H]1CCC[C@H]1Nc1nc2ccccc2[nH]1 170087785 MJUBGLVSTXQDLP-GHMZBOCLSA-N 217.272 1.888 0 50 BDAA CN1CCN(c2ccc(C=O)c(F)c2)CC1 42684447 YZBVGNIPKBFUIS-UHFFFAOYSA-N 222.263 1.390 0 50 BDAA in-vitro c1nc2c(c(N3CCOCC3)n1)CCCC2 405153 OXBCRYKDRUYBHN-UHFFFAOYSA-N 219.288 1.192 0 50 BDAA CCOc1cc(N2C[C@@H](C)[C@H]2C)ncn1 408524186 QXDQNZSRDNWBGY-RKDXNWHRSA-N 207.277 1.720 0 50 BDAA O=S1(=O)Cc2nc(Cl)nc(Cl)c2C1 223481987 ANVHDCBUVMKZJW-UHFFFAOYSA-N 239.083 1.212 0 50 BDAA O=C(O)c1c(C2CC2)nn2ccccc12 709759060 HWPDUEBJANEYPY-UHFFFAOYSA-N 202.213 1.910 0 50 BDAA Cc1n[nH]c(C)c1[C@@H]1CCCN1C(N)=O 408098100 AETSLDMXUCGJER-QMMMGPOBSA-N 208.265 1.242 0 50 BDAA Cc1oc(C(=O)O)cc1CN1CCCC1 310284 RKRGKIYAEUWAOG-UHFFFAOYSA-N 209.245 1.882 0 50 BDAA in-vitro Cc1cc(Br)cc(N)c1N 1438953 UOFSLKHZOPVGHG-UHFFFAOYSA-N 201.067 1.922 0 50 BDAA in-vitro C[C@@H](O)CNC(=O)NCC[C@@H]1CCC[C@@H](C)C1 225497489 GIBHGMCVUNONLI-UTUOFQBUSA-N 242.363 1.883 0 50 BDAA C=CCCC(=O)N[C@@H](CC(C)(C)F)C(=O)O 136293813 WYIWQFPRFJLFKZ-QMMMGPOBSA-N 231.267 1.660 0 50 BDAA in-vitro CC(C)NS(=O)(=O)c1csc(C(=O)O)c1 12382654 DNSGVXSSHRHJOE-UHFFFAOYSA-N 249.313 1.133 0 50 BDAA COc1cc(O)c(C(C)=O)c(CC(=O)O)c1 13660265 UYUOIPIOTPMHKV-UHFFFAOYSA-N 224.212 1.231 0 50 BDAA biogenic,in-vitro COC(=O)c1cc(=O)c2c([nH]1)CCCC2 201506871 YROOQCZWMUZUCA-UHFFFAOYSA-N 207.229 1.040 0 50 BDAA Cc1ccc(OCC(=O)N2CCOCC2)c(C)c1 444937 SPKPARPPRVMDOW-UHFFFAOYSA-N 249.310 1.541 0 50 BDAA CCCc1cc(O)nc(SCCN)n1 19811120 MBBHKANOFISDRX-UHFFFAOYSA-N 213.306 1.186 0 50 BDAA in-vitro CCn1c(=O)ccc2c(C)nc(OC)nc21 382681143 BCTGVQDHOHKPPU-UHFFFAOYSA-N 219.244 1.128 0 50 BDAA CC(C)(C)OC(=O)N1[C@H](CN)C[C@H]2C[C@H]21 148164109 ZBNRVIGHEROTFW-XHNCKOQMSA-N 212.293 1.343 0 50 BDAA c1cc2ncnc(NCC3CC3)c2cn1 309069419 BXNJGKMXYCVUHY-UHFFFAOYSA-N 200.245 1.847 0 50 BDAA O=C(NCCCO)Nc1ccc(Cl)cc1 2346054 UGIFQFDGIBLLAA-UHFFFAOYSA-N 228.679 1.844 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@@H]1C(=O)O 2379441 JWJVSDZKYYXDDN-ZCFIWIBFSA-N 201.222 1.080 0 50 BDAA in-vitro CN1CC[C@H](c2ccc(F)cc2)[C@@H](CO)C1 2576820 CXRHUYYZISIIMT-DGCLKSJQSA-N 223.291 1.853 0 50 BDAA in-vitro CCN=c1ncc(-c2ocnc2CC2CC2)c[nH]1 2356167060 GZCHFFWAAOIJGN-UHFFFAOYSA-N 244.298 1.938 0 50 BDAA NCCCN1CCN(c2ccc(F)cc2)CC1 4245220 ZIMZCTNITGRQJE-UHFFFAOYSA-N 237.322 1.297 0 50 BDAA C[C@H]1CN(C(=O)[C@H](C)N)c2ccc(F)cc2O1 118961126 USYOINJIUPKDJP-YUMQZZPRSA-N 238.262 1.287 0 50 BDAA CN(Cc1ncc[nH]1)Cc1ccccc1C(=O)O 67964992 JGBBJUUDFLFQKY-UHFFFAOYSA-N 245.282 1.740 0 50 BDAA CC(C)(C)OC(=O)NC[C@@H]1[C@H]2CC[C@H]1NC2 306827007 GMPDLHBPFAXVRV-IVZWLZJFSA-N 226.320 1.509 0 50 BDAA CO[C@@H]1C[C@@H](c2ncn[nH]2)N(Cc2ccco2)C1 284565677 MPCBOQKHDDQMRO-MNOVXSKESA-N 248.286 1.360 0 50 BDAA FC(F)c1nnc(N2CC[C@]3(CCOC3)C2)o1 330248872 MJFVERYYCQMKBQ-JTQLQIEISA-N 245.229 1.624 0 50 BDAA C[C@H](NC(=O)c1cc[nH]n1)C(C)(F)F 334681816 BETZAOYUVIZGBD-YFKPBYRVSA-N 203.192 1.183 0 50 BDAA COc1ccc(Cl)cc1[C@H]1OC(=O)NC1=O 27863856 UXSMKNBVXKFWCJ-MRVPVSSYSA-N 241.630 1.656 0 50 BDAA CC1(C(=O)N[C@H]2CCC[C@H](F)C2)COC1 335410796 VKNNKZXNPFIUJM-IUCAKERBSA-N 215.268 1.420 0 50 BDAA COC(=O)c1c(C)csc1NC(C)=O 39296277 SQOFQSFSJHZTHZ-UHFFFAOYSA-N 213.258 1.802 0 50 BDAA CN[C@@H]1CCCN(C(=O)c2oc(C)nc2C)C1 132609734 CQCHPPQTOYLZOV-SNVBAGLBSA-N 237.303 1.115 0 50 BDAA CCOC(=O)c1csc(NC(=O)C(C)C)n1 48420555 DKZVXZMRTPLYGA-UHFFFAOYSA-N 242.300 1.914 0 50 BDAA C[C@@H]1CN(c2noc(C3CC3)n2)C[C@]1(C)O 91526912 HIPQESFVPAGTJM-HQJQHLMTSA-N 223.276 1.154 0 50 BDAA Nc1ncccc1CNC(=O)C[C@H]1CC1(F)F 534635600 OBAJHYKDHYNSFW-QMMMGPOBSA-N 241.241 1.325 0 50 BDAA CC(C)NC(=O)c1ccc(-c2nnnn2C)cc1 390834812 CJSDGBPIEJNWSH-UHFFFAOYSA-N 245.286 1.015 0 50 BDAA CCc1nc(CN[C@H](C)c2cnc[nH]2)co1 1875284873 RRSCSEOUPIJQTQ-MRVPVSSYSA-N 220.276 1.811 0 50 BDAA CC(C)C[C@@H](N)C1(O)CCSCC1 958528419 OMQDOSSVDOWTAC-SECBINFHSA-N 203.351 1.618 0 50 BDAA CN1CCCN([C@@H]2C[C@H]3CC[C@H]2C3)CC1 101831440 AXUORYXOTCJXGX-RWMBFGLXSA-N 208.349 1.813 0 50 BDAA C=CC(=O)NC[C@@H](C)Cn1nccc1C 1775997497 LKRNISNECSYYNU-SECBINFHSA-N 207.277 1.130 0 50 BDAA CONC(=O)NCCCNc1ccccc1 167054306 OWJKYXMKDQQDAH-UHFFFAOYSA-N 223.276 1.349 0 50 BDAA CCc1cc(N[C@H]2CC[S@@](=O)C2)nc(C)n1 393736079 BOSZRUWQWCRCKN-MGPLVRAMSA-N 239.344 1.280 0 50 BDAA OCC[C@H]1CCCCN1Cc1ccc(F)cn1 170088132 FGBTZOZSGKRESI-CYBMUJFWSA-N 238.306 1.958 0 50 BDAA C[C@H](Oc1ccccc1)C(=O)Nc1cnns1 170603831 QKAUWPVFWOYFFQ-QMMMGPOBSA-N 249.295 1.944 0 50 BDAA CCO[C@@H]1C[C@@](CO)(NC(=O)C2CC2)C1(C)C 188884927 CEHAXMDBOHRJFV-MFKMUULPSA-N 241.331 1.079 0 50 BDAA CN(C(=O)Cc1cccs1)c1cnccn1 225553527 YVLYSMZZRFFXKJ-UHFFFAOYSA-N 233.296 1.744 0 50 BDAA C[C@@H]1C[C@@H](Nc2ncc(F)cn2)CS1 307386028 JKCYWFDXNYHCMM-HTRCEHHLSA-N 213.281 1.922 0 50 BDAA Cc1ccc(NC(=O)[C@@H]2CCC(=O)N(C)C2)cn1 19732510 WTFITPMQNNAIOG-SNVBAGLBSA-N 247.298 1.197 0 50 BDAA O=C(O)/C=C/C(=O)Nc1ccccc1F 69479 NVKBZXHSDUVZDI-AATRIKPKSA-N 209.176 1.405 0 50 BDAA Cc1[nH]nc(CCC(=O)N2C[C@@H]3CCC[C@@H]32)c1C 1857686100 HYKITMZEYJGLJJ-AAEUAGOBSA-N 247.342 1.970 0 50 BDAA O=C(O)c1cn2cc(F)c(Cl)cc2n1 1083804888 AMFGRZMURAUXMG-UHFFFAOYSA-N 214.583 1.825 0 50 BDAA COc1cc(-c2cccnc2N(C)C)[nH]c(=N)n1 1875249263 NKZBDJDYSDBLIN-UHFFFAOYSA-N 245.286 1.026 0 50 BDAA O=C(c1[nH]ccc1C1CC1)N1CC(CF)C1 335429141 UOAICHUWQJHFEN-UHFFFAOYSA-N 222.263 1.934 0 50 BDAA C[C@@H]1CC[C@@H](CNC(=O)C(F)(F)F)NC1 307470750 QOPYNRISQDNKJL-RQJHMYQMSA-N 224.226 1.053 0 50 BDAA COC(=O)[C@H](CN)Cc1ccccc1C 20579352 RZYQLWMZOHZAMK-NSHDSACASA-N 207.273 1.285 0 50 BDAA in-vitro CCC1(CNC(=O)COc2ccon2)CCC1 1615549748 OBZJETNVZVUWRJ-UHFFFAOYSA-N 238.287 1.750 0 50 BDAA Cc1cccc(-n2nnc(CC(=O)O)c2C)c1 11888025 ADULPYHUTGIHQU-UHFFFAOYSA-N 231.255 1.511 0 50 BDAA Cc1ccc(CN2CC[C@@H](CN)C2)cc1 11891270 RHENEKJMZAABBP-ZDUSSCGKSA-N 204.317 1.776 0 50 BDAA Nc1cccc(NC(=O)c2ccccc2)n1 166358399 BOUHTINVRHZGMQ-UHFFFAOYSA-N 213.240 1.916 0 50 BDAA Clc1nn2cnnc2c2ccccc12 194314 BSXQUTKJCQAPNE-UHFFFAOYSA-N 204.620 1.931 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1C[C@H]2CNC[C@@H](C2)C1 100128597 ZFVNQMTWYYKBES-NXEZZACHSA-N 226.320 1.463 0 50 BDAA in-vitro COC(=O)[C@H](C)CC[C@@H](C)C(=O)OC 2165727 LHJHRVVZHAHRCZ-HTQZYQBOSA-N 202.250 1.385 0 50 BDAA in-vitro CCOC(=O)CCNCc1cccnc1 19736871 PASHPBRYVXNGTI-UHFFFAOYSA-N 208.261 1.124 0 50 BDAA in-vitro Nc1cc(Br)c(F)cc1O 31176444 MGQHWQPZDBGSTR-UHFFFAOYSA-N 206.014 1.876 0 50 BDAA in-vitro CC[C@H]1CCCCN1C[C@@H](O)Cn1cccn1 229241566 CUPLIXNZYXWLEY-QWHCGFSZSA-N 237.347 1.509 0 50 BDAA COCCn1c(S)nnc1-c1ccco1 9280280 TVZDGUAEOYHSBV-UHFFFAOYSA-N 225.273 1.473 0 50 BDAA Cc1nnsc1-c1onc(C)c1C(=O)O 158954 FEZZINWSOIDPDN-UHFFFAOYSA-N 225.229 1.508 0 50 BDAA CCOc1cc(N)c(C(=O)OC)cc1OCC 397114 WYHBJUPMCJWBDD-UHFFFAOYSA-N 239.271 1.853 0 50 BDAA CCCCN1C(=O)CCC(=O)N1CCCC 3075392 HRHLLCJJMPUHDY-UHFFFAOYSA-N 226.320 1.953 0 50 BDAA C=CC(=O)OCCCCCOC(=O)C=C 2555341 XAMCLRBWHRRBCN-UHFFFAOYSA-N 212.245 1.615 0 50 BDAA CCOC(=O)CNC1=NCc2ccccc21 3200865 ZBCZRUJJEQWKCL-UHFFFAOYSA-N 218.256 1.100 0 50 BDAA C=CC(=O)N1Cc2ccccc2O[C@@H](C)C1 863971561 YTOFJSVHPJUPCH-JTQLQIEISA-N 217.268 1.982 0 50 BDAA O=C(COc1ccc2c(c1)OCO2)N1CCCC1 4503050 HNEYKBSCAKMRCL-UHFFFAOYSA-N 249.266 1.417 0 50 BDAA CCn1c(CNC=O)nc2ccccc21 4810338 ILKVTGUDEZFKMZ-UHFFFAOYSA-N 203.245 1.302 0 50 BDAA O=C(O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)NC1CCCC1 100224376 GZOFISGEEDYDIM-XPXLGCRWSA-N 249.310 1.568 0 50 BDAA COc1cc(N2C[C@H](C)O[C@@H](C)C2)ccc1N 29753800 OQMDAGZSLXKJAG-UWVGGRQHSA-N 236.315 1.891 0 50 BDAA COc1ccccc1CCC(=O)N[C@H]1CCOC1 179049480 SCWCHPGQJGVIAC-LBPRGKRZSA-N 249.310 1.533 0 50 BDAA C[C@]12CCC(=O)[C@@H]3O[C@@]31CCC21OCCO1 38272175 UJUFLKALLQWXQT-DCAQKATOSA-N 224.256 1.030 0 50 BDAA CN[C@H](C)CNC(=O)c1cc(C)cc2cn[nH]c12 261808577 SLXNSRVPHLASHZ-SECBINFHSA-N 246.314 1.209 0 50 BDAA Cn1cnc(=O)n1C[C@@H]1CCCC1(F)F 334808391 WNVCOMDQCPAZOP-ZETCQYMHSA-N 217.219 1.017 0 50 BDAA CCN(C(=O)c1cc(F)c[nH]1)[C@H]1CCOC1 336186366 PAFDNNJMDKHHLR-VIFPVBQESA-N 226.251 1.405 0 50 BDAA O=C(NCCCc1nccs1)[C@@H]1CC12CC2 426652007 OUKUZJCWXHZSOG-VIFPVBQESA-N 236.340 1.992 0 50 BDAA Cc1cc(-c2cc3nncn3c(N)n2)ccc1F 426441674 AKTCNFTZWRQOTI-UHFFFAOYSA-N 243.245 1.821 0 50 BDAA c1cc(Cn2ccnc2C2CCNCC2)ccn1 96032237 VLKRAFGVWXWDHN-UHFFFAOYSA-N 242.326 1.793 0 50 BDAA Cc1ccccc1[C@H]1C[C@@H](C)N(C(=O)CN)C1 237357959 XMLNCFBSOSZCNR-NEPJUHHUSA-N 232.327 1.658 0 50 BDAA O[C@@H]1CC[C@H]([C@H]2C[C@H]3CC[C@H]2C3)C[C@H]1O 245256756 SGUPAOBRTOEZCB-MCDVFOBDSA-N 210.317 1.945 0 50 BDAA O=C(O)c1cncc(-c2ccc3c(c2)OCO3)n1 257590309 FCHIMQJNFIARRU-UHFFFAOYSA-N 244.206 1.571 0 50 BDAA C[C@@H]1CNCCN1Cc1ccc2cc[nH]c2n1 534633514 USLHMXBMTAEXAA-SNVBAGLBSA-N 230.315 1.357 0 50 BDAA Cc1nc(-c2[nH]nnc2C)n(CC(F)(F)F)n1 825292125 RIOIGHFBIOWZBW-UHFFFAOYSA-N 246.196 1.242 0 50 BDAA CN(C[C@H]1CCCCN1C)C(=O)Cn1cccc1 584887381 ZBOAFKQMVVDOGU-CYBMUJFWSA-N 249.358 1.431 0 50 BDAA Fc1c[nH]ccc1=NCC1(CN2CCCC2)CC1 584904201 KZQSIZRLNCLTTQ-UHFFFAOYSA-N 249.333 1.931 0 50 BDAA CCOCC(=O)Nc1cccc(OC)c1 2734752 DTRXXUMXRCKJLK-UHFFFAOYSA-N 209.245 1.670 0 50 BDAA Cc1cnc(C)c(NCCN2CCCC2=O)n1 32498430 AKRQAQMHQIWANH-UHFFFAOYSA-N 234.303 1.128 0 50 BDAA C=CC(=O)N1CCNC(=O)[C@@H]1c1cccc(C)c1 1776007302 TYUJJPPHLCFXIP-ZDUSSCGKSA-N 244.294 1.181 0 50 BDAA CN1CCCN(Cc2ccc3c(c2)OCO3)CC1 19536271 NHPZGQXIAKWNNE-UHFFFAOYSA-N 248.326 1.553 0 50 BDAA C[C@@H]1CCCC[C@@H]1CN1CCO[C@@H](CO)C1 195560393 SVLQQXIJPAJIMQ-JHJVBQTASA-N 227.348 1.506 0 50 BDAA O=C(O)/C=C/C(=O)Nc1ccc(F)c(F)c1 97778 HNGWFUYQWISQED-ONEGZZNKSA-N 227.166 1.544 0 50 BDAA Nc1cc(Cl)ccc1N1CCOCC1 378637 UNDBLGNMBLCRNJ-UHFFFAOYSA-N 212.680 1.759 0 50 BDAA in-vitro C[C@H](OCC1CC1)C(=O)N1[C@H](C)COC[C@H]1C 246896637 GVUSYHQLUKQCOM-MXWKQRLJSA-N 241.331 1.437 0 50 BDAA Fc1cccc(Cl)c1CN1CCNCC1 20045590 PBJVZHBDDDMHIT-UHFFFAOYSA-N 228.698 1.884 0 50 BDAA in-vitro Cc1nc[nH]c1CC(=O)NCc1ccc(O)cc1 1622753304 QEXOIEUGIDULRT-UHFFFAOYSA-N 245.282 1.283 0 50 BDAA Cc1cc(C)nc(CCNc2ccnc(C)n2)n1 1529160196 ZFHNUYHZVMHBBF-UHFFFAOYSA-N 243.314 1.846 0 50 BDAA O=C(CCC(F)(F)F)NC1(CO)CC=CC1 1857704616 ZNZIGNMOVYVYJW-UHFFFAOYSA-N 237.221 1.526 0 50 BDAA C=CC(=O)Nc1nn(C)c2ncccc12 1772718340 YCQBVMNCPWBCPJ-UHFFFAOYSA-N 202.217 1.093 0 50 BDAA Cc1cc(O)ccc1NC(=O)c1nc[nH]n1 5730347 FAFHAUQAFAYOQR-UHFFFAOYSA-N 218.216 1.071 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@H]2C[C@@H]2[C@H]1C(=O)O 14166662 RTWMQNSZCUYSJJ-FXQIFTODSA-N 227.260 1.326 0 50 BDAA O=C(O)COc1ccc2nsnc2c1 16431353 PMQSMTSNJBKYRO-UHFFFAOYSA-N 210.214 1.155 0 50 BDAA O=C1CCC(O)(c2ccc3c(c2)OCO3)CC1 16697022 ISBCBGZLNXQEEF-UHFFFAOYSA-N 234.251 1.746 0 50 BDAA N#CNc1nc(O)cc(-c2ccccc2)n1 16857703 HJIOANBIHWDTJQ-UHFFFAOYSA-N 212.212 1.742 0 50 BDAA CCOC(=O)c1cc2[nH]ncc2cc1OC 206023611 HCPOCNIPWWLMEU-UHFFFAOYSA-N 220.228 1.748 0 50 BDAA NC[C@H]1CCCCN1Cc1ccccc1 19843368 DKWRQRNCULDABS-CYBMUJFWSA-N 204.317 2.000 0 50 BDAA in-vitro Brc1cccc(N2CCOCC2)n1 20230796 RCGFRLCJCFDVOQ-UHFFFAOYSA-N 243.104 1.681 0 50 BDAA in-vitro O=C(O)[C@@H]1c2ccccc2OCCN1CC1CC1 903927973 NOWZBYMRNWKLAQ-ZDUSSCGKSA-N 247.294 1.917 0 50 BDAA c1cn2c(n1)N(Cc1ccc3nonc3c1)CC2 931520779 SMEMDNLVGHKNCF-UHFFFAOYSA-N 241.254 1.440 0 50 BDAA COc1ccccc1CC(=O)NC[C@H]1CCCO1 434527 HKLYRDHFRWAMNY-GFCCVEGCSA-N 249.310 1.533 0 50 BDAA COc1ccc([C@@H]2CCN([C@@H](C)C(=O)O)C2)cc1 237228317 XGVIDAORJAZYSY-CMPLNLGQSA-N 249.310 1.958 0 50 BDAA CCOCCCOC(=O)C[C@@H](CN)CC(C)C 408525724 WVMAELSNISZUCY-LBPRGKRZSA-N 245.363 1.967 0 50 BDAA NC(=O)c1cccnc1NCC[C@H]1CCCOC1 534658215 OGHAODJUFYOTHE-SNVBAGLBSA-N 249.314 1.409 0 50 BDAA COc1ccc(C(C)=O)c(OC(C)=O)c1 442927 VHJYGPRLVMDYDI-UHFFFAOYSA-N 208.213 1.823 0 50 BDAA CN(C)CCS(=O)(=O)Cc1ccccc1 1711474 LLILNZAPLWCDPO-UHFFFAOYSA-N 227.329 1.163 0 50 BDAA CCNC(=O)C(=O)Nc1c(C)cccc1C 2994210 FEJRPYYCWFRIMN-UHFFFAOYSA-N 220.272 1.378 0 50 BDAA CCCN1CCC(N2CCOCC2)CC1 3683575 SMSPMCMDIXHWAP-UHFFFAOYSA-N 212.337 1.193 0 50 BDAA COc1ccc2c(c1)CCc1c-2n[nH]c1C(=O)O 4004085 QYTVVDFVUGEKHF-UHFFFAOYSA-N 244.250 1.882 0 50 BDAA O=C(NC(=O)N1CCCC1)c1ccccc1 4251562 OPHHHQALEOSQKW-UHFFFAOYSA-N 218.256 1.632 0 50 BDAA COC(=O)Cn1nc(-c2ccccc2)ccc1=O 4542420 JLFXLYDKBDJTQE-UHFFFAOYSA-N 244.250 1.083 0 50 BDAA NC(=O)[C@@H]1CCCN(Cc2ccccc2)C1 6667565 QKDBCVUPRORMPD-GFCCVEGCSA-N 218.300 1.384 0 50 BDAA CNCc1ccc(CN2CCN(C)CC2)cc1 20230863 ITFXPPPQNKXGRV-UHFFFAOYSA-N 233.359 1.153 0 50 BDAA OCc1c(Cl)cncc1Br 114505289 MYDFUTNSEMGKKS-UHFFFAOYSA-N 222.469 1.990 0 50 BDAA CC[C@]1(C)C[C@H]1C(=O)N1CC(OC(F)F)C1 437594432 WKVGSBAEEXAWPW-GZMMTYOYSA-N 233.258 1.873 0 50 BDAA CC(C)C[C@@H](CO)NC(=O)OC(C)(C)C 2555022 LQTMEOSBXTVYRM-VIFPVBQESA-N 217.309 1.918 0 50 BDAA biogenic,in-vitro O=C(O)[C@H](/C=C/c1ccccc1)N1CCOCC1 35287473 OPCJIPPCYHIRCL-YBJDMEARSA-N 247.294 1.485 0 50 BDAA CS[C@@H]1CCN(C(=O)[C@H]2CC2(F)F)C1 334532332 KTKGTIRNHQRMOI-RNFRBKRXSA-N 221.272 1.606 0 50 BDAA Cc1nccc(NC(=O)N[C@H]2C[C@@H]3C[C@@H]3C2)n1 333421271 RTOJGUURWYRRGI-ILWJIGKKSA-N 232.287 1.705 0 50 BDAA CCOC(=O)c1ccc(C)c(NC(=N)N)c1 35569906 OIYZSSUFKOQNFX-UHFFFAOYSA-N 221.260 1.477 0 50 BDAA Cc1ccc(CC(=O)N2CCC[C@H]2CO)cc1O 133343074 LDQVOLQAXOGRRR-LBPRGKRZSA-N 249.310 1.226 0 50 BDAA OCc1cc(O)ccc1OC(F)(F)F 238724070 FYZXKIJHQVUQNF-UHFFFAOYSA-N 208.135 1.783 0 50 BDAA Cc1cc(-c2nc([C@H]3CCOC3)no2)on1 96166730 GHEFYGOABWIPHE-ZETCQYMHSA-N 221.216 1.537 0 50 BDAA CCOC(=O)c1n[nH]c(Cl)c1C=O 149203767 NWCGVHPIECPPMM-UHFFFAOYSA-N 202.597 1.052 0 50 BDAA O=C(CCc1ccncc1)NCC[C@H]1CCOC1 534591423 OQQGQDUXCQVOSV-ZDUSSCGKSA-N 248.326 1.557 0 50 BDAA O=C(OCc1ccccc1)N1C[C@H]2C[C@@]2(CO)C1 575447769 UFGWUTLIQUXXEX-OCCSQVGLSA-N 247.294 1.637 0 50 BDAA CNC(=S)Nc1ccc(OC)cc1OC 439548 AEAMTMOOCLHDSR-UHFFFAOYSA-N 226.301 1.620 0 50 BDAA COCC(C)(C)Cn1cnc2ccncc2c1=O 584901997 IWFFYXCZJJJNTD-UHFFFAOYSA-N 247.298 1.464 0 50 BDAA Cc1cnccc1-c1cnc(C(=O)O)nc1 675070383 WGBFZKUNPSZXNL-UHFFFAOYSA-N 215.212 1.545 0 50 BDAA Cc1nonc1CN1CCC[C@@H](c2cc[nH]n2)C1 670468919 BZBKJGUPRBPILT-SNVBAGLBSA-N 247.302 1.481 0 50 BDAA C=CC(=O)N1CCC(c2ccncc2)CC1 888098464 IIPIJBDLCXELPH-UHFFFAOYSA-N 216.284 1.974 0 50 BDAA CCc1ncoc1C(=O)N1C[C@H](N)C2(CCC2)C1 1775962566 STERPFIJWXQQQN-JTQLQIEISA-N 249.314 1.190 0 50 BDAA C[C@@H]1CCN(C(=O)OC(C)(C)C)CCN1 45672819 SVMXIQUBNSPVCB-SECBINFHSA-N 214.309 1.605 0 50 BDAA in-vitro C[C@H]1C[C@@H]1c1nc(Cc2ccnn2C)no1 225596545 XFHKKMNSMUSLCK-CBAPKCEASA-N 218.260 1.517 0 50 BDAA Cc1ccc(CNC(=O)c2nccs2)cn1 225546908 DXTDVVZMGIZAPD-UHFFFAOYSA-N 233.296 1.777 0 50 BDAA Fc1ccccc1CNC1=NCCCN1 225528131 XXDWNRRIGQEQFH-UHFFFAOYSA-N 207.252 1.265 0 50 BDAA CC[C@@H](C)NC(=O)C(F)C(=O)N[C@H](C)CC 585089447 NGNNTGXZMSSZAT-HTQZYQBOSA-N 232.299 1.154 0 50 BDAA CCOC(=O)[C@H]1CCCc2sc(=O)n(C)c21 585118594 VIOHIVKUEUFMJR-ZETCQYMHSA-N 241.312 1.430 0 50 BDAA C=CC(=O)N1CC2CC1(c1nc(C)no1)C2 820436854 PDAXEKHPHUKABL-UHFFFAOYSA-N 219.244 1.012 0 50 BDAA CCc1ccnc(NC(=O)c2cccnc2O)c1 1875242881 GNVJLHMKUVIFGQ-UHFFFAOYSA-N 243.266 1.997 0 50 BDAA CC(=O)c1ccc(N2C[C@H](C(=O)O)CC2=O)cc1 3260004 SQGYWRZISBCKMW-SNVBAGLBSA-N 247.250 1.327 0 50 BDAA in-vitro CCO[C@H]1C[C@H](N(C)C(=O)CN)C1(CC)CC 121858697 QCKOSMDSLSCDIY-QWRGUYRKSA-N 242.363 1.387 0 50 BDAA Cc1nnc(N2CC[C@@H]3NCCC[C@@H]3C2)s1 125705469 OGOGMKNPVRMROF-ZJUUUORDSA-N 238.360 1.425 0 50 BDAA C[C@H](C(=O)N1CCC[C@H]1CO)C(F)(F)F 335695730 LMFISDFTNSPPML-RQJHMYQMSA-N 225.210 1.168 0 50 BDAA NC(=O)N1CC[C@@]2(CCc3ccccc3O2)C1 336021199 CZYYYSGARKOCRW-ZDUSSCGKSA-N 232.283 1.535 0 50 BDAA Nn1c(Cc2ccc(F)cc2)n[nH]c1=S 12482944 JZYRRNALZBYGTM-UHFFFAOYSA-N 224.264 1.384 0 50 BDAA in-vitro OC[C@H](CN1CCCC1)c1ccccc1 12650453 XDCCPZJVTGAGIX-ZDUSSCGKSA-N 205.301 1.858 0 50 BDAA in-vitro NC[C@H](Cc1ccccc1)CN1CCCC1 11800147 DIKWQIMBHCYMCJ-AWEZNQCLSA-N 218.344 1.900 0 50 BDAA O=C(O)c1ncccc1I 5944065 NBPSOUHMLHTKID-UHFFFAOYSA-N 249.007 1.384 0 50 BDAA COc1ccc([C@H]2NCCc3nc[nH]c32)c(F)c1 12243815 IJBBWLLIWZYCNK-GFCCVEGCSA-N 247.273 1.793 0 50 BDAA CC1(C)OC(=O)[C@H]2C(=O)O[C@]3(C)CC[C@@H]1[C@H]2C3 12384218 BOGWRXDLEWNHCD-RVBSWOSCSA-N 238.283 1.670 0 50 BDAA biogenic NC1(CC(=O)O)CCN(c2ccccc2)CC1 12953742 HSSAKCGSHBKCFU-UHFFFAOYSA-N 234.299 1.459 0 50 BDAA CN1CCN(CCC(=O)c2ccccc2)CC1 19878853 IXSWJVREQYYLIX-UHFFFAOYSA-N 232.327 1.507 0 50 BDAA N[C@@H](CC(=O)O)c1ccc(Br)cc1 129903 RBOUYDUXPMAYMJ-QMMMGPOBSA-N 244.088 1.924 0 50 BDAA in-vitro OCc1cc2c(cc1Br)OCO2 166315 XYYBAJXSNPIXTC-UHFFFAOYSA-N 231.045 1.670 0 50 BDAA in-vitro Cc1cccc(CC(=O)NC[C@@H]2CCCO2)c1 6699839 HVTVQLFMMHSWJC-ZDUSSCGKSA-N 233.311 1.833 0 50 BDAA CC(C)(C)SCCNC(=O)[C@H]1CCCN1 153826200 REAHOQCUPVEKLK-SECBINFHSA-N 230.377 1.386 0 50 BDAA CC1(CO)CCN(C(=O)C[C@H]2CCOC2)CC1 401673005 MPBUEBGHGYZBED-LLVKDONJSA-N 241.331 1.034 0 50 BDAA CC(C)C(=O)NCc1ccc(CC(=O)O)cc1 630233958 IYMMGUSCNPVYPR-UHFFFAOYSA-N 235.283 1.586 0 50 BDAA Cc1cnc(N[C@@H]2COC3(CCNCC3)C2)nc1 95364486 PBHFVBNRXZNQRJ-NSHDSACASA-N 248.330 1.108 0 50 BDAA Cn1nc(-c2ccncc2F)nc1C1CC1 2100557460 TYIVKFWKPFCYLD-UHFFFAOYSA-N 218.235 1.894 0 50 BDAA O=C1C[C@H](C(=O)N2CCCC2)c2cccnc2N1 2325770963 ACTMOZAVRWUNJP-JTQLQIEISA-N 245.282 1.130 0 50 BDAA Cn1nc(OCc2ccccc2)ccc1=O 201989 XAVIYBCBCMAQJP-UHFFFAOYSA-N 216.240 1.359 0 50 BDAA CCCN1CCC[C@]2(CCCN2C(C)=O)C1=O 2356145174 DUKYKOYJOSFTDB-ZDUSSCGKSA-N 238.331 1.400 0 50 BDAA COCCCNC(=O)COc1cccc(C)c1 2949883 GFGLHOXVYFRZAS-UHFFFAOYSA-N 237.299 1.527 0 50 BDAA O=C(CS(=O)(=O)O)c1ccc(Cl)cc1 2826165 LDURQPAFCSQUNG-UHFFFAOYSA-N 234.660 1.411 0 50 BDAA CCCCS[C@H](CC(=O)O)C(=O)O 3683410 RTJMFWSSMKLWKL-ZCFIWIBFSA-N 206.263 1.448 0 50 BDAA O=C(O)c1ccccc1NC(=O)[C@@H]1CCCO1 4197177 MBSHSAISLICYDE-JTQLQIEISA-N 235.239 1.502 0 50 BDAA C[C@H](CCCN)NC(=O)NC[C@@H]1CC=CCC1 417302202 QQHXKMQMLGGFQB-VXGBXAGGSA-N 239.363 1.769 0 50 BDAA CON(C)C(=O)c1c(F)cccc1F 8730007 XXYIGOBHAZPIOZ-UHFFFAOYSA-N 201.172 1.598 0 50 BDAA Cn1c(O)cc(C(F)(F)F)nc1=S 5626178 XPVHUOMNFZACHP-UHFFFAOYSA-N 210.180 1.874 0 50 BDAA C=CC(=O)NC[C@H]1COc2ccccc21 863970441 KCLDJPNITLSDSY-VIFPVBQESA-N 203.241 1.465 0 50 BDAA C/C(=C\C(=O)N1CCC[C@@H](C(=O)O)C1)C1CC1 128514108 DTVHFHGCZCDNQW-MXMFLMJRSA-N 237.299 1.666 0 50 BDAA OCC[C@@H]1CCCCN1c1ccc(Cl)nn1 36924935 AXBOWYZBPUPPBB-VIFPVBQESA-N 241.722 1.871 0 50 BDAA CC(=O)N[C@@H]1CCN(C2CCCCC2)C1=O 151252875 JYFJMYCIORSXFC-LLVKDONJSA-N 224.304 1.056 0 50 BDAA CCCCCCC(=O)N[C@H]1CCOC1=O 4102234 FTMZLSDESAOPSZ-VIFPVBQESA-N 213.277 1.389 0 50 BDAA biogenic,in-vitro c1csc(CNC2=NCCCCN2)c1 606279529 JEFSFNJVTYHLRQ-UHFFFAOYSA-N 209.318 1.577 0 50 BDAA Cc1noc(C)c1CNC(=O)[C@H](N)CC(C)C 71755524 ASRAVJIYMKMIOQ-LLVKDONJSA-N 239.319 1.281 0 50 BDAA C[C@@H]1C[C@H]1Nc1nccc(-c2cnccn2)n1 450309220 RLKXFMLHSXCHST-PSASIEDQSA-N 227.271 1.754 0 50 BDAA CCC[C@@H]1CCC[C@H]1C(=O)N[C@H](CO)COC 451353976 LRKDSBNURYPTOW-IJLUTSLNSA-N 243.347 1.326 0 50 BDAA Fc1cnccc1CN1CCOCC12CC2 336215873 PFKNHPVFVVRXFM-UHFFFAOYSA-N 222.263 1.586 0 50 BDAA CCCc1cc(C(=O)NC[C@H]2CCCO2)[nH]n1 44863441 FNOROXGMRRMYDW-SNVBAGLBSA-N 237.303 1.271 0 50 BDAA C[C@]1(O)CCN(C(=O)Nc2ccccc2F)C1 175441298 HDMGUHUPJKZGBN-LBPRGKRZSA-N 238.262 1.814 0 50 BDAA CC(C)(C(=O)N1CC=C[C@@H]1C(=O)O)n1cccc1 426513774 WNANNCAGZOHPQX-SNVBAGLBSA-N 248.282 1.075 0 50 BDAA COCCN1C[C@H](Cc2cc(C)ccn2)CC1=O 244866713 WBCYRTNRQAWETN-GFCCVEGCSA-N 248.326 1.427 0 50 BDAA OCCC[C@H]1CNc2ccc(Cl)nc2N1 261508928 YJXUQTADKAYUEA-ZETCQYMHSA-N 227.695 1.714 0 50 BDAA FC(F)CNCc1ccc2nccnc2c1 147744900 OQJUWDGRBLXBAU-UHFFFAOYSA-N 223.226 1.985 0 50 BDAA CC[C@@H](C)N(C)C[C@H]1CC(=O)N(CC)C1 822623324 NSLXZJVCPZPVEN-GHMZBOCLSA-N 212.337 1.585 0 50 BDAA CC(C)CNc1nnc(-c2cnccn2)o1 585134160 GFSKIYMOPUUOEZ-UHFFFAOYSA-N 219.248 1.595 0 50 BDAA COc1ccc2ncn([C@@H]3CCOC3)c(=O)c2c1 584895169 WNDYHKIWRBAHEE-SECBINFHSA-N 246.266 1.367 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@@H]2CCNC[C@H]21 71373408 KFOSBANHALBORK-VHSXEESVSA-N 226.320 1.605 0 50 BDAA in-vitro CN(CCc1nccc(O)n1)c1nccs1 1875288377 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C[C@@H](c1ccccc1)N1C[C@@H](C(=O)O)CC1=O 128960 CFGKWSDAMXTRHE-ONGXEEELSA-N 233.267 1.681 0 50 BDAA CC(C)CNc1cnn(C)c(=O)c1Cl 271895 UGFPHCFBWCVYNZ-UHFFFAOYSA-N 215.684 1.502 0 50 BDAA O=C(NC(=O)c1ccccc1O)c1ccccc1 373758 QQJNZIPJIVHBGV-UHFFFAOYSA-N 241.246 1.962 0 50 BDAA O=Cc1cn(CO)nc1-c1ccccc1 446116 PYPLJHGZEQCPJI-UHFFFAOYSA-N 202.213 1.312 0 50 BDAA CCOC(=O)[C@@H](C(C)=O)c1ccccc1 2389938 PWRUKIPYVGHRFL-NSHDSACASA-N 206.241 1.922 0 50 BDAA COCCNC(=O)c1ccc2snnc2c1 2483153 WDZBMGLFBBNBOI-UHFFFAOYSA-N 237.284 1.068 0 50 BDAA O=C(O)CCn1nc(-c2ccccc2)ccc1=O 2529419 NZUXPNSGLKNCQR-UHFFFAOYSA-N 244.250 1.385 0 50 BDAA Cn1nnnc1SCc1cccc(F)c1 6700385 JJNKPKJRKLPKGJ-UHFFFAOYSA-N 224.264 1.642 0 50 BDAA CCCCC[C@]1(C)NCCN2C(=O)CS[C@@H]21 55158113 YCUZPMGVUVYLFU-NEPJUHHUSA-N 242.388 1.830 0 50 BDAA biogenic O=C1c2cccnc2CN1C[C@H]1CCCO1 65399218 KXXQRERUQLOKOI-SECBINFHSA-N 218.256 1.216 0 50 BDAA O=C(O)c1ccnc(NCc2ccncc2)c1 20016085 IXVCMFGCQYYXSN-UHFFFAOYSA-N 229.239 1.787 0 50 BDAA Cc1nc(NC(=O)N2CCC(F)CC2)nn1C 63847777 JPWFCGOPFJFLCS-UHFFFAOYSA-N 241.270 1.089 0 50 BDAA FC(F)(F)c1ccc(-c2nn[nH]n2)cc1 105883 CCVCHQBLMDMSNN-UHFFFAOYSA-N 214.150 1.886 0 50 BDAA in-vitro COc1ccc(OC)c([C@H](N)CC(=O)O)c1 2387371 ITSCOEWJLBLPCK-SECBINFHSA-N 225.244 1.178 0 50 BDAA CCOC(=S)SC(C)(C)C(=O)O 77028677 FBDXTAKUEUFSGH-UHFFFAOYSA-N 208.304 1.904 0 50 BDAA FCC1CN(Cc2cccc3c[nH]nc23)C1 335248323 POUBJOWURVERRF-UHFFFAOYSA-N 219.263 1.964 0 50 BDAA Nc1cc(Br)c2oc(N)nc2c1 228902568 ZZCJVJKQDQBGDG-UHFFFAOYSA-N 228.049 1.755 0 50 BDAA COC(=O)c1[nH]c2ccsc2c1C=O 225790447 CGQKIGMURANUIG-UHFFFAOYSA-N 209.226 1.829 0 50 BDAA COc1ccc(F)cc1N[C@H]1CCNC1=O 180062587 GBBQPRQHBRSIQI-QMMMGPOBSA-N 224.235 1.135 0 50 BDAA O=C1NCCn2nc(-c3ccc(Cl)cc3)cc21 96028955 SHEMYWLQNWNDMU-UHFFFAOYSA-N 247.685 1.947 0 50 BDAA C[C@@H]1CN([C@H]2CCCSC2)CCN1 251866400 SXQGTRVVSXZJJQ-ZJUUUORDSA-N 200.351 1.176 0 50 BDAA C=CC(=O)N[C@@H](C)c1cnc2n1CCCC2 2325887268 ZVRRVEGSVFIACH-VIFPVBQESA-N 219.288 1.583 0 50 BDAA 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O=C(O)[C@@H](O)c1ccc(C(F)(F)F)cc1 56573 SDGXYUQKJPFLDG-ZETCQYMHSA-N 220.146 1.823 0 50 BDAA in-vitro COc1ccccc1NC(=O)C(=O)NC(C)C 2994279 SSRMAKILGRLMQD-UHFFFAOYSA-N 236.271 1.158 0 50 BDAA Cc1cnn(Cc2c(C(=O)O)noc2C)c1 4237924 HOPCBVGVMTZTOG-UHFFFAOYSA-N 221.216 1.234 0 50 BDAA in-vitro C=CC(=O)NC[C@@H]1CCC[C@@H](C2CC2)O1 1875367948 CRGLZQFPNBMBII-QWRGUYRKSA-N 209.289 1.636 0 50 BDAA CC(C)(C)C(=O)N1CCN(c2ccccn2)CC1 19081444 LKTNFNOQIUYEQM-UHFFFAOYSA-N 247.342 1.776 0 50 BDAA O=C(CC1CCNCC1)NC1CCCC1 19440468 JRAXJLNYJPWARE-UHFFFAOYSA-N 210.321 1.435 0 50 BDAA in-vitro CN(C)C[C@@H]1CN(Cc2ccccc2)CCO1 34081932 FQCYGFFRWTZCGJ-CQSZACIVSA-N 234.343 1.449 0 50 BDAA in-vitro COC(=O)c1cnn(-c2ccccc2)c1N 5138277 OTNRBFVNDLYVEK-UHFFFAOYSA-N 217.228 1.241 0 50 BDAA CCOc1ccc(CNc2ncn[nH]2)cc1 5019584 OCZNLJCASDMWET-UHFFFAOYSA-N 218.260 1.816 0 50 BDAA NC(=S)c1cc(Br)ccc1O 11800487 JSLFHLOXLPCZFU-UHFFFAOYSA-N 232.102 1.789 0 50 BDAA COC(=O)[C@H](OC(C)=O)c1ccccc1 14586189 SFGOUECCROBXPW-SNVBAGLBSA-N 208.213 1.464 0 50 BDAA O=C1CC[C@@]2(c3ccccc3)NCCN12 19947107 YGADCQTZEQFSNS-GFCCVEGCSA-N 202.257 1.065 0 50 BDAA CCn1nccc1C(=O)Nc1cccc(N)c1 2536945 DWUVPZSOVYADPQ-UHFFFAOYSA-N 230.271 1.738 0 50 BDAA in-vitro COC(=O)c1nc(N)sc1Br 2508347 KVUHCAXYWHQFLW-UHFFFAOYSA-N 237.078 1.274 0 50 BDAA in-vitro O=C(O)C1(S(=O)(=O)c2ccccc2)CC1 283850 YDOBIWATTBNXMG-UHFFFAOYSA-N 226.253 1.078 0 50 BDAA in-vitro CN(C)CCOCCC(=O)OC(C)(C)C 35287607 NXTQQOHNSMOEIV-UHFFFAOYSA-N 217.309 1.296 0 50 BDAA in-vitro Cc1c[nH]nc1CN1CCC[C@H]1c1nc[nH]n1 931144653 ZXVZTDVFSQZBPB-JTQLQIEISA-N 232.291 1.173 0 50 BDAA C[C@@H](CN1CCN(CCO)CC1)c1ccccc1 22455488 DIMKDFCALIOQOI-AWEZNQCLSA-N 248.370 1.400 0 50 BDAA C[C@@H]1CCN(CC(=O)O)[C@H]2CCCC[C@H]21 241774022 RMJCYTRHIVJWJV-VWYCJHECSA-N 211.305 1.972 0 50 BDAA CCN1CCC(N2CCC[C@@H](CO)C2)CC1 280469 KIDHIAQSMIHXPR-GFCCVEGCSA-N 226.364 1.175 0 50 BDAA O=C(Nc1ccccc1)S(=O)(=O)O 2165033 VJWBPBKZXZSWKD-UHFFFAOYSA-N 201.203 1.106 0 50 BDAA COCCNC1CCN(Cc2ccccc2)CC1 2499243 CZHMLRZRFASPTC-UHFFFAOYSA-N 248.370 1.887 0 50 BDAA Clc1ccccc1-c1nnc2n1CCNCC2 2356151537 MXCURWBCYUOHEN-UHFFFAOYSA-N 248.717 1.744 0 50 BDAA O=C1NC[C@H](COC[C@@H]2CC=CCC2)O1 4326938 BBNWURQUIAKTKC-NXEZZACHSA-N 211.261 1.468 0 50 BDAA COc1cc2nnc3[nH]nc(C)c3c2cc1OC 9060386 NOAZBIGPIKIKDQ-UHFFFAOYSA-N 244.254 1.832 0 50 BDAA O[C@@H](CNCc1ccco1)C(F)(F)F 4389308 XETPXZLRQMSDLF-ZETCQYMHSA-N 209.167 1.292 0 50 BDAA O=S(=O)(CC1CCOCC1)NCCC1CC1 173764549 OREWHHNKUBMHTM-UHFFFAOYSA-N 247.360 1.133 0 50 BDAA O=C(O)c1cc2ccc(Cl)cc2c(=O)[nH]1 125326313 UKYZUKUALDQTOT-UHFFFAOYSA-N 223.615 1.880 0 50 BDAA O=C(O)[C@]12C[C@H]1CN(Cc1ccccc1)C2 34724699 COCNBXQWBCBUHL-AAEUAGOBSA-N 217.268 1.593 0 50 BDAA O=C(N1CCOCC12CCC2)[C@@]12CCC[C@@H]1C2 335025399 KFJLHJDHWIFHAK-BXUZGUMPSA-N 235.327 1.958 0 50 BDAA CS[C@@H](C)C(=O)N1CCC[C@@H]1CC(=O)O 262888057 HQBSJVCETNYYIS-JGVFFNPUSA-N 231.317 1.204 0 50 BDAA O=C(c1ccon1)N1CC(Cc2ccccc2)C1 378492847 HIAXQZZTLGHIEX-UHFFFAOYSA-N 242.278 1.989 0 50 BDAA COc1cc(C)ccc1S(=O)(=O)NC(C)C 32497847 LPOPOQZTYLTLEM-UHFFFAOYSA-N 243.328 1.690 0 50 BDAA CC(C)C(=O)C1C(=O)CC(C)(C)CC1=O 138706300 LMAJWYLSIJKMLA-UHFFFAOYSA-N 210.273 1.786 0 50 BDAA C[C@@H]1C=CC[C@@H]2CS(=O)(=O)C[C@@]21C 43761797 ZZOHZTRLAZDBMW-OPRDCNLKSA-N 200.303 1.633 0 50 BDAA O=C1NC[C@@H](c2ccccc2)[C@]12CCCNC2 44136824 KIALTMINMJWBTC-GXTWGEPZSA-N 230.311 1.270 0 50 BDAA Cc1cc(C)nc(NC(=O)[C@]2(C)CCCO2)n1 291182072 OIOYNKBGFXENAW-LBPRGKRZSA-N 235.287 1.601 0 50 BDAA Ic1n[nH]c2ccncc12 89157551 WYDDPSSJPZWUKY-UHFFFAOYSA-N 245.023 1.563 0 50 BDAA COc1cc(CO)cc(C(F)(F)F)n1 238407928 LQMAKYMCAKOBGS-UHFFFAOYSA-N 207.151 1.601 0 50 BDAA COc1ccc(OCC2CCNCC2)nc1 234971608 GXUMXQSARSJOQT-UHFFFAOYSA-N 222.288 1.469 0 50 BDAA CCNC(=O)c1ccc(OC)c(OC)c1 439570 RZHREWGTKUEFOO-UHFFFAOYSA-N 209.245 1.454 0 50 BDAA CCc1nc(CN(C)CCCn2cccn2)n[nH]1 670461948 QLHIUXCSNZGQMB-UHFFFAOYSA-N 248.334 1.086 0 50 BDAA CN1[C@H]2CC[C@@H]1CCN(C(=O)c1ccc[nH]1)C2 71278472 WBRYUBJBNQJTTA-MNOVXSKESA-N 233.315 1.323 0 50 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15443576 GHKQQSFOUOVEQU-ZETCQYMHSA-N 241.678 1.431 0 50 BDAA Cc1ccc([C@@H](N)c2nccn2C)cc1 11735131 KQMDMLZPBYMHAV-LLVKDONJSA-N 201.273 1.777 0 50 BDAA in-vitro Cc1cnc(NC2CC(Cn3ccnc3)C2)nc1 1875289290 FOJRSCJOQHMBJP-UHFFFAOYSA-N 243.314 1.872 0 50 BDAA COc1ncc(-c2cnc(CN)nc2)cc1C 935618107 NFBGUMCHSDUODV-UHFFFAOYSA-N 230.271 1.314 0 50 BDAA N[C@@H](CO)Cc1cc(Cl)sc1Cl 1857783979 ZAMQHIFQIUJAFT-RXMQYKEDSA-N 226.128 1.917 0 50 BDAA CN(C)CCNC(=O)c1cccc2cccnc12 22500991 SIWQJQCKOITZLS-UHFFFAOYSA-N 243.310 1.526 0 50 BDAA CC[C@@]1(C)COCCN1CCN1CCCCC1 253393714 UYZVRTWKWRNXJG-AWEZNQCLSA-N 240.391 1.973 0 50 BDAA Cc1nc[nH]c1CNC(=O)[C@@H]1C[C@@H]1C1CC1 333074701 VRVOKYCOHRAKLN-NXEZZACHSA-N 219.288 1.380 0 50 BDAA O=c1cnc2ccccc2n1C[C@@H]1CCCCO1 95361213 QICKZMKAOZFWJW-NSHDSACASA-N 244.294 1.966 0 50 BDAA Cc1cc(C)[n+](Cc2ccccc2)cc1C(N)=O 331463 OPGHEUROHJIFIH-UHFFFAOYSA-O 241.314 1.738 0 50 BDAA Cc1noc([C@@H]2[C@H](C(=O)NC3CC3)C2(C)C)n1 2325789782 MMSZCZMKEUBCJL-BDAKNGLRSA-N 235.287 1.396 0 50 BDAA Nn1cnc2scc(-c3cccs3)c2c1=O 87500 SANCXYPUUBVPJF-UHFFFAOYSA-N 249.320 1.900 0 50 BDAA COc1ccc(CC[C@@]2(C)NC(=O)NC2=O)cc1 125701 HYRDVXQOZUFAFW-CYBMUJFWSA-N 248.282 1.226 0 50 BDAA O=c1[nH]cnc2c1[nH]c1ccc(F)cc12 184861 OJRIZGSAMDNDAQ-UHFFFAOYSA-N 203.176 1.544 0 50 BDAA COc1ccc([C@@H]2SCC(=O)N2C)cc1 193200 PURQVLJNJNMXCK-NSHDSACASA-N 223.297 1.899 0 50 BDAA CN(C)CCOC(=O)Nc1ccccc1 396556 JFAUJCHETQAADB-UHFFFAOYSA-N 208.261 1.797 0 50 BDAA CC(C)COc1ccc([C@H]2CC(=O)NC2=O)cc1 1446460 FUUKKMNYZXGHAT-GFCCVEGCSA-N 247.294 1.852 0 50 BDAA O=C1CC[C@@H](c2ccccc2)[C@](O)(C(=O)O)C1 1630450 GJJJBQYNYSREEH-AAEUAGOBSA-N 234.251 1.339 0 50 BDAA CCOC(=O)Cc1cnc(SC)nc1Cl 1644872 NJCDAOMVXVONIU-UHFFFAOYSA-N 246.719 1.958 0 50 BDAA N=C(N)NCc1ccc(Cl)c(Cl)c1 2006061 AURBDHIQLUVPNM-UHFFFAOYSA-N 218.087 1.976 0 50 BDAA CC1(O)CCN(C(=O)OC(C)(C)C)CC1 2539987 SWUCHJAQBNXPBO-UHFFFAOYSA-N 215.293 1.768 0 50 BDAA in-vitro Cc1ccc(NC(=O)C(=O)NC2CC2)c(C)c1 2815913 RFQMTDKIIILXRH-UHFFFAOYSA-N 232.283 1.521 0 50 BDAA Cc1cc(C)cc(OCCNCCO)c1 2933104 BQWDGBHYMSMIBP-UHFFFAOYSA-N 209.289 1.264 0 50 BDAA Cc1ccc(O)c(NC(=O)/C=C/C(=O)O)c1 4793683 RSJIKWWWSZKTRO-SNAWJCMRSA-N 221.212 1.280 0 50 BDAA COC[C@H](C)N/C=C1\C(=O)Nc2ccccc21 6552897 SITBEYWLKFHUGV-MKVDPYIPSA-N 232.283 1.604 0 50 BDAA C[C@H]1[C@H](C)CCC[C@H]1NC(=O)c1nc[nH]n1 251851350 PAIFKWRDWYOKLS-HRDYMLBCSA-N 222.292 1.359 0 50 BDAA CC(=O)N[C@@H]1C(=O)Nc2c(C)ccc(Cl)c21 100928699 SMDGRAYKFDYTTJ-JTQLQIEISA-N 238.674 1.778 0 50 BDAA O[C@@H](CN1CCCCCC1)C(F)(F)F 4627504 KBCJDNINKHXTSD-QMMMGPOBSA-N 211.227 1.786 0 50 BDAA OC[C@@H]1CCCC[C@@H]1N[C@H]1CCSC1 300394621 SFTCTULRMQLPKW-DCAQKATOSA-N 215.362 1.633 0 50 BDAA C[C@@H](N)C1CCN(Cc2cncc(F)c2)CC1 231425642 LDXPNXYSUJXGSV-SNVBAGLBSA-N 237.322 1.780 0 50 BDAA C[C@H](CCc1ccc(O)cc1)N1CCN(C)CC1 23282685 YPBVKSNDTQVWRI-CYBMUJFWSA-N 248.370 1.961 0 50 BDAA CNC(=O)c1cccnc1-c1ccc(CO)cc1 67833554 DXNGDLZWPUMOKN-UHFFFAOYSA-N 242.278 1.601 0 50 BDAA COc1cccc2[nH]cc(C[C@@H](N)C(=O)O)c12 34428716 VYXPKRIKQJEAOO-MRVPVSSYSA-N 234.255 1.131 0 50 BDAA CCOC(=O)CC(=O)c1ccc(OC)cc1 1695805 KRAHENMBSVAAHD-UHFFFAOYSA-N 222.240 1.831 0 50 BDAA biogenic COc1cc(C(=O)O)nc2c(OC)cccc12 71775236 YPFZNQWLNDDXEJ-UHFFFAOYSA-N 233.223 1.950 0 50 BDAA COC[C@@]1(C(=O)Nc2ccsc2)CCNC1 261587953 RZXBBCGRQSLRLZ-LLVKDONJSA-N 240.328 1.313 0 50 BDAA C[C@H]1CCN(CCn2ccnc2)CC1(F)F 335719466 MQVGEIHVPSFEGZ-JTQLQIEISA-N 229.274 1.860 0 50 BDAA COCCN(CCCN)Cc1ccco1 32919812 HTQPJHNJPXWURM-UHFFFAOYSA-N 212.293 1.077 0 50 BDAA COC(=O)c1cc2c(=O)cc[nH]c2cc1OC 78107339 TYKSVPGCVLNVIO-UHFFFAOYSA-N 233.223 1.323 0 50 BDAA O=C(OCc1ccccc1)N1C[C@H]2CNC[C@@H]21 95630806 NNPUGWBVOYEPHV-NEPJUHHUSA-N 232.283 1.227 0 50 BDAA CCOC(=O)C1[C@@H]2COC(C)(C)OC[C@@H]12 98181765 QLLNCDORGAXPAQ-HTQZYQBOSA-N 214.261 1.195 0 50 BDAA C[C@@H]1C[C@H](C(=O)O)N1C(=O)OC(C)(C)C 238448458 SZFDJSLFSMVIOM-RNFRBKRXSA-N 215.249 1.469 0 50 BDAA Oc1ccccc1[C@]1(O)C2[C@H]3C4CC5[C@H]3C1[C@H]5[C@H]42 248008267 UUNXFWHRVDDFIT-FHSWMGQUSA-N 240.302 1.968 0 50 BDAA C[C@H](C[S@@](C)=O)NC(=O)Cc1ccccc1 182751253 OQUXDLTVSUSCLB-QLJPJBMISA-N 239.340 1.112 0 50 BDAA CC(C)CN1CCc2[nH]cnc2C12CCNCC2 253495362 ASDWXQUVMVMUDF-UHFFFAOYSA-N 248.374 1.503 0 50 BDAA COc1cnc(NC(=O)c2cc[nH]n2)s1 253405186 HYMNUGXGUAZAAD-UHFFFAOYSA-N 224.245 1.127 0 50 BDAA COCC1(CNC(=O)Cc2ccncc2)CC1 534580445 LIVBSLPTRUBYDF-UHFFFAOYSA-N 234.299 1.167 0 50 BDAA O=C(O)CN1CCC[C@@H](Nc2ccccc2)C1 262761380 JOBKCRNIJSOAFJ-GFCCVEGCSA-N 234.299 1.648 0 50 BDAA CCOCCN1CCC[C@@H](c2nc[nH]n2)C1 374542574 VQKKIADTNRVPEM-SNVBAGLBSA-N 224.308 1.021 0 50 BDAA C[C@@H](O)CNCCOc1ccccc1F 2879985 ZNYPREBZIWARED-SECBINFHSA-N 213.252 1.175 0 50 BDAA Cc1cncc2ncc(Br)n12 66322887 VVBZADNSXSRZFS-UHFFFAOYSA-N 212.050 1.800 0 50 BDAA in-vitro Cc1cc2c[nH]nc2cc1[C@H]1CNCC[C@@H]1N 757214388 SEBDDRRLCRPNDR-NEPJUHHUSA-N 230.315 1.276 0 50 BDAA CC(C)(C)OC(=O)NCC12CC(C1)[C@@H](N)CO2 1875388664 LFCVZGHHAARLLH-XEVUQIKYSA-N 242.319 1.017 0 50 BDAA Cc1cc(Br)ncc1CN 72222948 UPOLYLOCDJGQHK-UHFFFAOYSA-N 201.067 1.611 0 50 BDAA in-vitro C[C@H]1OCC[C@@H]1Sc1nccn2cnnc12 271451651 YWQIOQUFJSVUGX-SFYZADRCSA-N 236.300 1.394 0 50 BDAA Cc1ccnc(N)c1CN1CC[C@H]([C@H](C)O)C1 894430849 KJCYCMDZQJWKKI-QWRGUYRKSA-N 235.331 1.175 0 50 BDAA C=CC(=O)N1CCO[C@H]2c3ccccc3OC[C@H]21 1776003105 VJTCKNJTPYZGAZ-RISCZKNCSA-N 245.278 1.534 0 50 BDAA COC(=O)c1cc(OC)cc(Cl)n1 49587147 PCBQMUWCNOOYDT-UHFFFAOYSA-N 201.609 1.530 0 50 BDAA in-vitro O=C(c1cn[nH]c1)N(Cc1ccncc1)C1CC1 37841138 DQRZNKOTXWMBBR-UHFFFAOYSA-N 242.282 1.610 0 50 BDAA Nc1nc(Cl)c(Br)cc1O 95643004 CSRJZXCAZGYQGQ-UHFFFAOYSA-N 223.457 1.785 0 50 BDAA in-vitro C[C@H](c1ccccn1)N(C)c1cc(=O)n(C)cn1 408523640 LXSMOOZDAGWWCE-SNVBAGLBSA-N 244.298 1.373 0 50 BDAA c1[nH]nc2c1CCC[C@@H]2OCCC1OCCO1 190145613 GNPLETKELKQGIV-JTQLQIEISA-N 238.287 1.567 0 50 BDAA Cc1n[nH]cc1CNC(=O)c1cc(C2CC2)[nH]n1 195294452 FLBQQZOHSXXEDL-UHFFFAOYSA-N 245.286 1.249 0 50 BDAA CCc1ccnc(NC(=O)c2ccncc2O)c1 1875244157 BDTTZCKBKMGNAG-UHFFFAOYSA-N 243.266 1.997 0 50 BDAA COc1cc(OC)nc(-c2ccc(N)cc2)n1 154330 QMGUXTLACGZGBE-UHFFFAOYSA-N 231.255 1.743 0 50 BDAA in-vitro O=C(O)[C@@H]1CCCN1C(=O)C1CCCCC1 1447055 HAKVQQRIKXMAJZ-JTQLQIEISA-N 225.288 1.642 0 50 BDAA in-vitro CCSC(=O)OCc1oc(=O)oc1C 216784202 FNMGIGZFOVYSJH-UHFFFAOYSA-N 218.230 1.931 0 50 BDAA Nc1ncc(Br)nc1N1CCCC1 6745228 RCWRLQVEMFYPQJ-UHFFFAOYSA-N 243.108 1.422 0 50 BDAA in-vitro CCOC(=O)[C@H]1CCCc2sc(N)nc21 8730232 NNEBHSVVRNIDMV-LURJTMIESA-N 226.301 1.708 0 50 BDAA in-vitro O=C1[C@@H]2CC=CC[C@H]2C(=O)N1c1ccccc1O 17975744 YFCCIKUNDGIYGL-NXEZZACHSA-N 243.262 1.848 0 50 BDAA CC[C@H](C)NC(=O)CNC(=O)c1ccccc1 1749248 URWKQHJKIWSGMZ-JTQLQIEISA-N 234.299 1.331 0 50 BDAA O=c1cc(NCc2ccccc2)nc[nH]1 162761534 UBBSIYILDAVFKG-UHFFFAOYSA-N 201.229 1.382 0 50 BDAA CN(C)Cc1nnc(NCc2ccsc2)o1 1772708448 COBQOYMSNSFQHN-UHFFFAOYSA-N 238.316 1.805 0 50 BDAA O=C1NC(=O)/C(=C/c2cc3ccccc3[nH]2)N1 2495035 KJNUMSXKDCMNRF-POHAHGRESA-N 227.223 1.348 0 50 BDAA O=C(NC[C@H]1CCCO1)c1ccccc1F 181956 DTKPNMGQXXHNPW-SECBINFHSA-N 223.247 1.735 0 50 BDAA CSCC(=O)N1CC(C)(C)[C@@](O)(C2CC2)C1 709976019 KZFCRKVJUNFFNM-LBPRGKRZSA-N 243.372 1.359 0 50 BDAA Cc1nccc(NC[C@H]2CC[C@H](O)C2)n1 235972566 LVMHQRYAULBBAJ-UWVGGRQHSA-N 207.277 1.358 0 50 BDAA OC[C@]1(F)CCCN([C@@H]2C=CCCC2)C1 334480323 UXZLRAVUCAXMMF-NEPJUHHUSA-N 213.296 1.892 0 50 BDAA C[C@@H]1C[C@@H](O)CN1C(=O)c1ccc(Cl)cc1 335835517 ZZVHJOBEHNITGX-LDYMZIIASA-N 239.702 1.935 0 50 BDAA COCc1nc(-c2ccccc2F)nn1C 2100473155 BBSAYYKFRGUTIA-UHFFFAOYSA-N 221.235 1.768 0 50 BDAA O=C(c1cccc(-c2cc[nH]n2)c1)N1CCC1 2325815872 ZXUKQUCFCWRYBS-UHFFFAOYSA-N 227.267 1.923 0 50 BDAA CC(C)C(=O)CCN1C(=O)c2ccccc2C1=O 337969 JPKDHGNAWANQCZ-UHFFFAOYSA-N 245.278 1.898 0 50 BDAA O=C(NC[C@@H]1CCCO1)c1ccccc1 142918 PUWUDJOAVMKLBK-NSHDSACASA-N 205.257 1.595 0 50 BDAA O=C1N[C@H](Cc2c[nH]c3ccccc23)CO1 403295 LGXHODFXCOIGGJ-SECBINFHSA-N 216.240 1.819 0 50 BDAA O=C(Nc1ccc2c(c1)OCO2)C(F)(F)F 435876 FVXFPFROGMJLED-UHFFFAOYSA-N 233.145 1.916 0 50 BDAA in-vitro O=C(O)[C@@H]1CCCCN1C(=O)c1ccccc1 445180 KSWNBXOCSNHTLX-NSHDSACASA-N 233.267 1.766 0 50 BDAA CC[C@@H](C)NC(=O)C(=O)NC1CCCCC1 2052227 QNZXOSAXRZVRRL-SECBINFHSA-N 226.320 1.350 0 50 BDAA COCCCNC(=O)c1ccc(OC)cc1 2181319 JAQVKKQVBSHHIC-UHFFFAOYSA-N 223.272 1.462 0 50 BDAA CCCc1nnc2n1[C@H](C)C(=O)N(CCC)C2 2356157725 OFFXFEBTWUEJHF-SECBINFHSA-N 236.319 1.544 0 50 BDAA CCCNC(=O)C(=O)N[C@@H](C)c1ccccc1 2993654 DQZIBHKFQGORIS-JTQLQIEISA-N 234.299 1.390 0 50 BDAA O=C1c2ccccc2C(=O)N1C[n+]1ccccc1 4955424 MBJACINEJGLRBG-UHFFFAOYSA-N 239.254 1.228 0 50 BDAA CC1=CN(C2CCCCC2)[C@H](O)N=C1O 6050497 LYXJXDODBMNSHC-LLVKDONJSA-N 210.277 1.771 0 50 BDAA Cc1c(Br)cnn1[C@@H](C)C(=O)O 6254836 RQEJWQWOMHSIQI-YFKPBYRVSA-N 233.065 1.600 0 50 BDAA Cc1cccc(Cn2cccc(C(=O)O)c2=O)c1 8769010 UUOJFUONBLNEEP-UHFFFAOYSA-N 243.262 1.903 0 50 BDAA CC1=NNC(=O)[C@H]1CCc1ccccc1 100127782 FCHOQJFDWATKLO-NSHDSACASA-N 202.257 1.741 0 50 BDAA Cc1ccccc1C(=O)NC1=NC(=O)[C@@H](C)S1 9317644 ZECZJVHQDCBWEZ-MRVPVSSYSA-N 248.307 1.743 0 50 BDAA CC(=O)c1ccc2c(c1)CCN(C(C)=O)CC2 142335648 VVYBBNYWQDNBQB-UHFFFAOYSA-N 231.295 1.836 0 50 BDAA CC1(C)C[C@@H]1C(=O)NCc1cscn1 120087411 XBRNJCOXGPKYPZ-MRVPVSSYSA-N 210.302 1.805 0 50 BDAA CCN(C(=O)[C@@H]1CC[C@@H](C)O1)[C@H](C)COC 230170252 HBCSGJYUGZLKLI-MXWKQRLJSA-N 229.320 1.437 0 50 BDAA COC(C)(C)CC(=O)Nc1c(C)n[nH]c1C 230942116 WSBVMLMHIMDSBT-UHFFFAOYSA-N 225.292 1.780 0 50 BDAA CC(C)(C)NC(=O)CN1C=CC(=CN=O)C=C1 38193063 RHCUYLXTNJRSJE-UHFFFAOYSA-N 235.287 1.894 0 50 BDAA Nn1c(-c2cccnc2)nnc1-c1cccnc1 2578164 YGQDWUDZQQZNSU-UHFFFAOYSA-N 238.254 1.116 0 50 BDAA CS(=O)(=O)Nc1ccc(-c2cncnc2)cc1 32597904 XYCZSOPOIJWEMJ-UHFFFAOYSA-N 249.295 1.515 0 50 BDAA CCOC(=O)c1cc2c([nH]c1=O)CCC2 36719716 WXQHIIJBVLKXNK-UHFFFAOYSA-N 207.229 1.040 0 50 BDAA COc1ccc(-n2ccnc2-c2c[nH]cn2)cn1 72167993 OBCMJKXWEBJBEY-UHFFFAOYSA-N 241.254 1.666 0 50 BDAA NC(=O)N1CC2(CCC2)[C@H]1C1CCOCC1 333321678 UPUYAUAWZUOTBI-SNVBAGLBSA-N 224.304 1.346 0 50 BDAA CC(C)Cn1c(S)nc2cn(C)nc2c1=O 33268078 HZJUFIQMCADTAJ-UHFFFAOYSA-N 238.316 1.075 0 50 BDAA Cc1cc(CN[C@H]2CC[C@@H](F)C2)n(C)n1 334931243 QHCTVMHJMZXSED-ZJUUUORDSA-N 211.284 1.709 0 50 BDAA CCN1CCN(c2cc(Cl)ncn2)[C@@H](C)C1 216695516 ALFIOFMDQPZFPD-VIFPVBQESA-N 240.738 1.660 0 50 BDAA CCOC(CNCc1ccccn1)OCC 71782825 INTMTQABLHWPSW-UHFFFAOYSA-N 224.304 1.570 0 50 BDAA Cc1nc2ccc(NC[C@@H]3CCC[C@H]3O)nn2n1 288524851 UDTLOOZYXARDNG-VHSXEESVSA-N 247.302 1.006 0 50 BDAA Cc1cnc(-n2cnnc2)c(-c2cnn(C)c2)c1 426512383 YKTDRXAXQLCUTR-UHFFFAOYSA-N 240.270 1.371 0 50 BDAA CON(C)C(=O)c1cccnc1Br 97743305 MPFPHOPOQKGZTD-UHFFFAOYSA-N 245.076 1.478 0 50 BDAA CC(C)n1cc(C2=CCCNCC2)nn1 238856492 VZYJZMXQHHSJDO-UHFFFAOYSA-N 206.293 1.626 0 50 BDAA CCCCCCC(=O)NCN1CCOCC1 96026506 OSEQBEMROIWLHV-UHFFFAOYSA-N 228.336 1.363 0 50 BDAA CN(C(=O)OC(C)(C)C)C1CC2(CNC2)C1 238303970 GLYFSVIRVVUXKG-UHFFFAOYSA-N 226.320 1.605 0 50 BDAA Cc1nc(C)c(C)c(NCc2cccnc2N)n1 91350627 KKXQVHWLDLFZAP-UHFFFAOYSA-N 243.314 1.991 0 50 BDAA CCc1n[nH]c(-c2nc([C@@H]3CCOC3)no2)c1C 96164631 OGCIDRCBGSJRQB-MRVPVSSYSA-N 248.286 1.834 0 50 BDAA CCOC(=O)CCN[C@@]1(C)CCO[C@H]1C 233647303 RJELEWQGYOGXFH-ONGXEEELSA-N 215.293 1.097 0 50 BDAA C[C@@H]1c2ccccc2O[C@H]1C(=O)NCCC(=O)O 299753763 ZGOJEALZNGTMEG-PRHODGIISA-N 249.266 1.142 0 50 BDAA C[C@@H]1CC(=O)[C@H]2[C@H]1[C@H]1C=C[C@H]2C12OCCO2 253477806 HQYHVPJKYHTCFR-WXRNXJFHSA-N 220.268 1.387 0 50 BDAA CNC(=O)[C@@H]1C[C@H]1c1cc(F)c(F)c(F)c1 184703383 KLCXGGPOBFFDSR-NKWVEPMBSA-N 229.201 1.953 0 50 BDAA Fc1cnc(NCc2noc(C3CC3)n2)nc1 535719965 LTKPXYADFFVDOF-UHFFFAOYSA-N 235.222 1.488 0 50 BDAA CCCNC(=O)NC[C@]1(N)C[C@H]2CC[C@H]1C2 725254807 DGMZPVUNRBIOAD-JBLDHEPKSA-N 225.336 1.213 0 50 BDAA CCc1n[nH]cc1N1CCC[C@H](CO)C1 685948336 ILADZBBDAURUCP-VIFPVBQESA-N 209.293 1.181 0 50 BDAA CC1CCC([C@@H](N)C2(O)CCNCC2)CC1 958528621 XDZIOXRSVXHMND-HTAVTVPLSA-N 226.364 1.255 0 50 BDAA COC(=O)c1cc(N)c(OC)c(OC)c1 40457360 ZDURWSKEQGIEJE-UHFFFAOYSA-N 211.217 1.073 0 50 BDAA in-vitro COc1nccc(N)c1Br 40566666 FJBMTFANAYFWPT-UHFFFAOYSA-N 203.039 1.435 0 50 BDAA in-vitro COc1ccc(Br)nc1N 83428761 VGGUXXXEJBQZHL-UHFFFAOYSA-N 203.039 1.435 0 50 BDAA in-vitro Cc1ccoc1[C@H](C)N[C@@H]1CCCCNC1=O 170072108 GNBKKNAVCPBHOV-WDEREUQCSA-N 236.315 1.907 0 50 BDAA C[C@H]1OCCC[C@@H]1C(=O)Nc1cnn(C)c1 188513275 UXWUSBQJAYGPQL-SCZZXKLOSA-N 223.276 1.174 0 50 BDAA CCCN1CC(=O)N(c2ccccn2)C1=O 225559488 ZIQOJCYSDUMDGG-UHFFFAOYSA-N 219.244 1.260 0 50 BDAA COc1cc(Cn2cc(C3CC3)nn2)ccn1 664122309 PXIAZSKIJPDWAV-UHFFFAOYSA-N 230.271 1.607 0 50 BDAA CCOC(=O)C1CCN(c2ncccn2)CC1 2380034 QMAXUUVHHTYNHC-UHFFFAOYSA-N 235.287 1.256 0 50 BDAA in-vitro CNC(=O)CCC(C)(C)Nc1ccnc(C)n1 1704297347 NTUZCYPTBQREKW-UHFFFAOYSA-N 236.319 1.502 0 50 BDAA COC(=O)[C@@H]1C(=O)N(C(C)(C)C)c2ncccc21 149578613 BPGQKZWERCISMJ-VIFPVBQESA-N 248.282 1.483 0 50 BDAA in-vitro CCCC[C@H](CC)CNC(=O)c1nc[nH]n1 5869069 ALUJDKSOXSVEFQ-VIFPVBQESA-N 224.308 1.751 0 50 BDAA CCCNC(=O)c1ccc2c(c1)OCCO2 13582444 GMCYYUZOGIAKNV-UHFFFAOYSA-N 221.256 1.598 0 50 BDAA c1c[nH]c(-c2nccn2CC[C@@H]2CCOC2)n1 1875243902 CZWLKBZWODVDQE-SNVBAGLBSA-N 232.287 1.700 0 50 BDAA c1ccc(N2CCN(Cc3ccco3)CC2)nc1 240665 KCYUPYRVNGZBAE-UHFFFAOYSA-N 243.310 1.997 0 50 BDAA CC(F)(F)c1noc(CN2CCC(O)CC2)n1 2325771732 KRKRAEMJNFRCAQ-UHFFFAOYSA-N 247.245 1.138 0 50 BDAA c1ccc(Cn2nnnc2-c2ccsc2)nc1 2325822326 QNCCISQJSQUKLW-UHFFFAOYSA-N 243.295 1.845 0 50 BDAA Cc1occc1-c1nnc(SCC(N)=O)o1 2223716 QTPAOJHWLBUDQJ-UHFFFAOYSA-N 239.256 1.215 0 50 BDAA CN(C)CCCOc1ccc(C=O)cc1 2539417 ZYOHTXKOHWSJMZ-UHFFFAOYSA-N 207.273 1.830 0 50 BDAA in-vitro Fc1ccc(-c2nn3cnnc3s2)cc1 4487462 PYAWAQQZELQTHG-UHFFFAOYSA-N 220.232 1.992 0 50 BDAA O=C(c1cc2ccccc2o1)N1CCOCC1 6243991 MXPIRBXHECCCAZ-UHFFFAOYSA-N 231.251 1.905 0 50 BDAA CCn1ccc(C(=O)Nc2ncc(C)s2)n1 6698342 JTBXHLJHCCTQGD-UHFFFAOYSA-N 236.300 1.920 0 50 BDAA CC[C@@H](Oc1cccc(OC)c1)C(N)=O 20451419 VJJUSEVXLSNCAS-SNVBAGLBSA-N 209.245 1.338 0 50 BDAA COC(C)(C)C[C@@H](C)NCCn1ccnc1C 310430907 RRDFIQWRGWFOOY-LLVKDONJSA-N 239.363 1.985 0 50 BDAA [O-][n+]1cc(Cl)ccc1Br 336451 HKPSEPKHIOHODX-UHFFFAOYSA-N 208.442 1.736 0 50 BDAA Nc1c(F)cc(Br)cc1C=O 122070454 QXAOYBRSEGHMEM-UHFFFAOYSA-N 218.025 1.983 0 50 BDAA CC1(S(=O)(=O)N[C@@H]2C[C@@H]3OCCC[C@@H]32)CC1 333423870 MLIXEKMMXFXZMT-BBBLOLIVSA-N 245.344 1.026 0 50 BDAA CC[C@@H](CO)Nc1cc(C)nc2cc(C)nn12 72463611 HGHZWPGRCAGPKU-JTQLQIEISA-N 234.303 1.529 0 50 BDAA CC1(C(=O)N[C@@H]2c3ccccc3C[C@@H]2O)CC1 133389992 OPQKCRVRBLLJBC-NWDGAFQWSA-N 231.295 1.561 0 50 BDAA CN(C)c1nc(NCCCO)c2ccccc2n1 41150306 GJIPCPHNPPGVGQ-UHFFFAOYSA-N 246.314 1.490 0 50 BDAA CNC(=O)c1cccc(-c2ccnn2C(C)C)n1 426700107 WGDORWACKHTFKP-UHFFFAOYSA-N 244.298 1.886 0 50 BDAA CC(C)C(=O)Nc1nccc(-c2cnn(C)c2)n1 291459438 NIWPCWVTHMLYSB-UHFFFAOYSA-N 245.286 1.472 0 50 BDAA Cc1nc(C)c(-c2nc([C@@H]3CCOC3)no2)o1 96137284 LOZZSUOOUHPQOJ-MRVPVSSYSA-N 235.243 1.845 0 50 BDAA C[C@H]1[C@@H](C(=O)O)CN1C(=O)OC(C)(C)C 238520272 GLXXUWWAQCAPNM-BQBZGAKWSA-N 215.249 1.326 0 50 BDAA Cc1nnc(N2C[C@H](C(C)C)[C@@H](N)C2)s1 91625425 NKVUOYGZXYNWTR-BDAKNGLRSA-N 226.349 1.266 0 50 BDAA CC(C)(O)[C@]1(C(=O)O)[C@H]2C=C[C@@H]3C=C[C@@H]1[C@H]23 247634221 CNCRUTLUUWSYJX-LOBMBXMNSA-N 220.268 1.446 0 50 BDAA CC1(C)C[C@H](CN)N(C(=O)OC(C)(C)C)C1 258007908 MOJAUSWMTZEJEX-SECBINFHSA-N 228.336 1.981 0 50 BDAA C[C@@H]1CC[C@H](N[C@H]2CCCCNC2=O)C1 252172681 RLFHTJXOVOJYET-VWYCJHECSA-N 210.321 1.433 0 50 BDAA CN[C@@H]1CCN(C(=O)OC(C)(C)C)[C@@H]1C 601012718 ZTMYCSZJYFOFQC-RKDXNWHRSA-N 214.309 1.604 0 50 BDAA COC(=O)[C@@H]1C[C@H](N)CC[C@H]1C(F)(F)F 725359135 OEWVCMJXNWDBHV-FSDSQADBSA-N 225.210 1.465 0 50 BDAA CCOC1CCN(C(=O)C[C@@H]2CCOC2)CC1 584887280 RTBUTZMPDYUVOZ-NSHDSACASA-N 241.331 1.441 0 50 BDAA C[C@H]1NCCC[C@H]1NC(=O)c1cccc(CO)c1 585136570 KZLQSDZAYNIHGK-ZWNOBZJWSA-N 248.326 1.049 0 50 BDAA CC(C)(C)[C@H](N)[C@]1(O)CCCSC1 958528099 JLMOTGUMWHNTMY-WPRPVWTQSA-N 203.351 1.618 0 50 BDAA C=CC(=O)Nc1cnc2cc(C)nn2c1 1775997203 BSKKGDOEQKHQAP-UHFFFAOYSA-N 202.217 1.162 0 50 BDAA COc1cc(C)c(NC(=O)CO)cc1F 186071650 MNUVMUFJGWGDHT-UHFFFAOYSA-N 213.208 1.074 0 50 BDAA CCC1=NN(C=O)[C@@](O)(c2ccccc2)C1 207740 IRJAMZSJCOJQAE-LBPRGKRZSA-N 218.256 1.460 0 50 BDAA C[C@@H]1CN(C(=O)[C@H](C)c2cccnc2)CCN1 188396428 XVNZIVOEWAFDQZ-GHMZBOCLSA-N 233.315 1.005 0 50 BDAA CC(=O)N[C@H](C)c1nc(C(=O)O)c(C)s1 907113667 RXWUYKWGJQPLHJ-SCSAIBSYSA-N 228.273 1.347 0 50 BDAA CC(C)CC[C@@H]1NC(=O)[C@H](C)CN(C)C1=O 1857533361 BVXJQWHWKFKWMK-ZJUUUORDSA-N 226.320 1.016 0 50 BDAA O=C(O)c1ccc(N2CCCCC2)nc1 169830 QLPWWMSKVYYSEY-UHFFFAOYSA-N 206.245 1.770 0 50 BDAA in-vitro Nc1cccc(-c2cccc(CC(=O)O)c2)n1 1242259869 FXHLNCCSUPDYBH-UHFFFAOYSA-N 228.251 1.958 0 50 BDAA CC[C@@H](O)[C@H](C)NC(=O)/C(F)=C(\C)C1CC1 1615547549 JLEZUEWUFLDHCD-SWUNFYRASA-N 229.295 1.916 0 50 BDAA CC[C@@H]1COCCN1C(=O)[C@H]1CCC[C@@H](N)C1 226737538 ZPHNRRSHARBPKX-QJPTWQEYSA-N 240.347 1.141 0 50 BDAA C[C@H](O)COc1ccc2c(c1F)CCC2=O 334329096 NLJOXMOPKZHZCB-ZETCQYMHSA-N 224.231 1.714 0 50 BDAA O=C(O)[C@@](F)(Br)C(F)(F)F 12953828 QUWQIQACQOVGDT-REOHCLBHSA-N 224.935 1.694 0 50 BDAA in-vitro C=CC(=O)Nc1cc(C)nc2cc(C)nn12 1772718310 AIGFCOQOFYBKPM-UHFFFAOYSA-N 216.244 1.471 0 50 BDAA C[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN1 35565309 PGZCVLUQTJRRAA-DTWKUNHWSA-N 214.309 1.604 0 50 BDAA in-vitro O[C@H]1C2c3ccccc3C(c3ccccc32)[C@H]1O 18055437 PVCRDGNYGWVRCO-STONLHKKSA-N 238.286 1.999 0 50 BDAA O=Cc1ccc(N2CCC(F)(F)C2)cn1 169725617 ONPDFJGKRVXEAR-UHFFFAOYSA-N 212.199 1.740 0 50 BDAA CSc1nnc(-c2cccs2)n1N 2380246 JARRFYGBVYHOMW-UHFFFAOYSA-N 212.303 1.442 0 50 BDAA in-vitro C[C@H]1C[C@H](SC[C@H](C)CO)C(=O)O1 110652918 DQIWBTCXKTXIFD-CSMHCCOUSA-N 204.291 1.052 0 50 BDAA COC[C@@H](O)CSc1nc(C)cc(C)n1 272707 QQGFNUCQNRAOPS-SECBINFHSA-N 228.317 1.193 0 50 BDAA O=C(NC[C@@H]1CCCO1)c1ccc(F)cc1F 465318 PDEWLRUKOMHZGS-VIFPVBQESA-N 241.237 1.874 0 50 BDAA COC(=O)c1[nH]ncc1-c1ccc(OC)cc1 196443935 YUJZZVPALTWWNA-UHFFFAOYSA-N 232.239 1.872 0 50 BDAA C[C@H]1CCCCN1C(=O)[C@H](N)CC(F)F 308844867 OWELMBPGDZNTPM-JGVFFNPUSA-N 220.263 1.370 0 50 BDAA C[C@H]1CNCC[C@H]1NC1CSCCSC1 426549175 NKWKMKWLHMMUHU-GXSJLCMTSA-N 246.445 1.423 0 50 BDAA O=C(O)c1cc(C(=O)O)c(Cl)nc1Cl 343405 TXJMUXYEEVSJQV-UHFFFAOYSA-N 236.010 1.785 0 50 BDAA COc1cc(N2CCC(O)CC2)c(F)cc1N 227840882 SMYDOMOYPFIMDZ-UHFFFAOYSA-N 240.278 1.378 0 50 BDAA Cc1cc(Cl)ccc1NC(=S)NN 94017 IBAKMVPEOMQCLQ-UHFFFAOYSA-N 215.709 1.809 0 50 BDAA CN[C@@H](C)Cc1cc2c(cc1O)OCO2 57352 RQQIIXFYTHWFKW-ZETCQYMHSA-N 209.245 1.271 0 50 BDAA O=C(CN1CCCC1)N1CCc2ccccc21 159547 CAHNKZQTJIQAFI-UHFFFAOYSA-N 230.311 1.672 0 50 BDAA O[C@H]1CCCN(Cc2cccc(F)c2)C1 239381 UDDMCBUEJDPBKF-LBPRGKRZSA-N 209.264 1.782 0 50 BDAA CCOC(=O)COc1cnc(SC)nc1 392434 KTIIVSYIPDVHLC-UHFFFAOYSA-N 228.273 1.140 0 50 BDAA COc1ccc(Cl)cc1S(=O)(=O)N(C)C 6747309 WIGBHZKMOTXQAU-UHFFFAOYSA-N 249.719 1.599 0 50 BDAA COC(=O)Cc1ccc(C(=O)OC)cc1 8700351 QAQYBHOZQQRJBA-UHFFFAOYSA-N 208.213 1.189 0 50 BDAA CCn1cc(OCc2cc(C)on2)cn1 170598617 WQFKMBWXHCZZLA-UHFFFAOYSA-N 207.233 1.778 0 50 BDAA COC(=O)/C=C1/Nc2ccccc2OC1=O 100282200 HYUHHJZPKDHFRH-SOFGYWHQSA-N 219.196 1.074 0 50 BDAA O=C(O)Cn1ccc(=O)c2cccc(Cl)c21 26507926 RFTWUNZCBKLDNE-UHFFFAOYSA-N 237.642 1.740 0 50 BDAA CC[C@H]1N=C(O)N(c2cncc(F)c2)C1=O 328595458 VOBOINVGWNUCJE-MRVPVSSYSA-N 223.207 1.260 0 50 BDAA NC(=S)N1CCC(c2ccccc2)=N1 270413 WYFNKSHKGSUPOR-UHFFFAOYSA-N 205.286 1.340 0 50 BDAA biogenic CCSc1nc(O)cc(=O)n1CC 457528 QYNKHRCAOFWUIO-UHFFFAOYSA-N 200.263 1.081 0 50 BDAA COC(=O)c1nnc(-c2ccccc2)nc1OC 1392043 BOLLHGNCWQAETL-UHFFFAOYSA-N 245.238 1.334 0 50 BDAA O=C(O)c1ccn2ncc(Br)c2c1 35269964 HFRVEDSVNLUWFD-UHFFFAOYSA-N 241.044 1.795 0 50 BDAA CC(=O)N(OCc1ccccc1)C(C)=O 71774109 GOEGWIWSSXISHW-UHFFFAOYSA-N 207.229 1.513 0 50 BDAA Cc1ccnc(OCC(=O)Nc2ccccc2)n1 77139403 ANRDHXAVGGGXJX-UHFFFAOYSA-N 243.266 1.803 0 50 BDAA CCc1ncc(CN2CCC[C@H](N(C)C)C2)cn1 216229900 AGRZVKFYENYRBV-ZDUSSCGKSA-N 248.374 1.565 0 50 BDAA COc1nc(C(=O)O)ccc1Br 71256510 AIHBRPSPSCCVPH-UHFFFAOYSA-N 232.033 1.551 0 50 BDAA Cc1noc([C@@H]2CNC[C@H]2c2ccccc2)n1 328579576 PORBAEOFKOZWTA-NWDGAFQWSA-N 229.283 1.849 0 50 BDAA CCc1ccc(C(=O)NC[C@H](C)n2ccnc2)[nH]1 223233556 IJVJVHUBLBBGLW-JTQLQIEISA-N 246.314 1.765 0 50 BDAA Cc1n[nH]c(C)c1-c1cccc(OCC(N)=O)c1 426505746 IWKMTPZTVPJYDA-UHFFFAOYSA-N 245.282 1.558 0 50 BDAA CCc1ccc(C(=O)N2C[C@H](C3CC3)[C@@H](N)C2)[nH]1 91769916 UMNGERMEDRSKIE-NEPJUHHUSA-N 247.342 1.386 0 50 BDAA CCOC(=O)[C@@H]1CCCN(C2=NCCS2)C1 95952800 HFSHDWYGPBZXQE-SECBINFHSA-N 242.344 1.364 0 50 BDAA CCN(Cc1noc(C)n1)Cc1cncn1CC 244673784 HVJQZEPAISNSEL-UHFFFAOYSA-N 249.318 1.617 0 50 BDAA N[C@@H]1[C@H]2NC(=O)[C@@H]3C[C@H]1C1(CCCCC1)[C@@H]23 601012556 MQOPIMNZUGACCY-APLZJWDSSA-N 220.316 1.029 0 50 BDAA CC(=O)O[C@@H]1C=C[C@@H]2[C@H]1[C@H]1C=C[C@H]2C12OCCO2 253489937 GXDDVBOKXXNEHU-CLPYTZEMSA-N 248.278 1.279 0 50 BDAA C[C@H]1C(=O)Nc2ncccc2N1C(=O)CC1CC1 1875337791 FXTHUDKTPXUPJK-QMMMGPOBSA-N 245.282 1.555 0 50 BDAA C=CC(=O)NC[C@@]1(CO)CC2CCC1CC2 1776004976 VGXNXLRJQQSWCV-GCZXYKMCSA-N 223.316 1.477 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@@H](F)C(=O)C1 84239395 ZRQXQCQSKSYTBU-SSDOTTSWSA-N 217.240 1.534 0 50 BDAA in-vitro COC(=O)c1ccc2c(c1)NC(=O)CC2 96379122 BUGJUSPLIAWGKT-UHFFFAOYSA-N 205.213 1.358 0 50 BDAA in-vitro CC(C)N(CC(N)=O)C(=O)[C@@H]1CC12CCCC2 408304860 DYFZUIMXMNHGJI-JTQLQIEISA-N 238.331 1.289 0 50 BDAA COc1ccccc1Cn1nccc1N 4487627 NDPAXNCKZIOPJZ-UHFFFAOYSA-N 203.245 1.522 0 50 BDAA in-vitro Cc1cccc(NC(=O)CC(=O)O)c1C 9304535 HGZCCNRSTVUMIA-UHFFFAOYSA-N 207.229 1.717 0 50 BDAA in-vitro O=C(c1ccoc1)N1CCC[C@@H](O)CC1 378700981 JOQNIZFNJQBXMH-SNVBAGLBSA-N 209.245 1.267 0 50 BDAA COC(=O)c1cc(C=O)cc(C(=O)OC)c1 34494020 CNOSLEHLXKSKSH-UHFFFAOYSA-N 222.196 1.072 0 50 BDAA in-vitro CC(C)N1[C@H](C)C[C@@H](O)N1C(=O)c1ccncc1 5018312 YGTCNWBXWNVMEJ-ZYHUDNBSSA-N 249.314 1.260 0 50 BDAA O=C1COc2cc(Br)ccc2N1 26475794 ZAXUQDMKVBOVCR-UHFFFAOYSA-N 228.045 1.780 0 50 BDAA in-vitro C[C@H](CC(=O)O)CC(=O)N1C[C@H](C)C(F)(F)C1 1875290617 SQNXGOPWBGPBIT-YUMQZZPRSA-N 249.257 1.601 0 50 BDAA Cn1cnn(C[C@@H]2CCCC2(F)F)c1=O 334569337 IWYGVTRHYTUUGZ-ZETCQYMHSA-N 217.219 1.017 0 50 BDAA Cc1cnc(N(C)[C@H]2C[C@@H](C(=O)O)C2)nc1C 693040386 XBROSVRZDIAPNW-AOOOYVTPSA-N 235.287 1.393 0 50 BDAA Cn1nc(-c2cn[nH]c2)nc1C(F)(F)F 2100542625 BAWRTPANPWGKSA-UHFFFAOYSA-N 217.154 1.224 0 50 BDAA CN1CCCC[C@@H]1C(=O)N1C[C@H]2CCC[C@@H]2C1 110678314 BHFNEAUFPOYSFB-JHJVBQTASA-N 236.359 1.729 0 50 BDAA O=C(O)Cn1cc(Cl)c(=O)c(Cl)c1 4284524 MFMXEEQESUEMSB-UHFFFAOYSA-N 222.027 1.240 0 50 BDAA in-vitro O=C(O)Cc1nnc(-c2cccc(F)c2)o1 409486 AVMZERMZUWWISZ-UHFFFAOYSA-N 222.175 1.503 0 50 BDAA Cc1noc(C)c1C(=O)NCc1ccccn1 1054114 CQPBJZFWFXMSNF-UHFFFAOYSA-N 231.255 1.616 0 50 BDAA O=C(NCCO)c1cc2ccccc2cc1O 1690321 VYHNSPUVKZPCDZ-UHFFFAOYSA-N 231.251 1.268 0 50 BDAA c1n[nH]c(SCCCSc2ncn[nH]2)n1 2345057 QAQDOJALGYDHCE-UHFFFAOYSA-N 242.333 1.197 0 50 BDAA CCOCCN1C(=O)C(=O)c2ccccc21 3319073 BBJJSGDVMAOQKQ-UHFFFAOYSA-N 219.240 1.252 0 50 BDAA in-vitro CN1CCCN(C(=O)c2ccccc2)CC1 6698223 NENVVJIUSLJKEN-UHFFFAOYSA-N 218.300 1.464 0 50 BDAA CSc1nc2[nH]c3c(c(=O)n2n1)CCCC3 100125783 YFOQVEXUEDQUIF-UHFFFAOYSA-N 236.300 1.018 0 50 BDAA CC(=O)NC12C[C@H]3C[C@@H](CC(O)(C3)C1)C2 100069813 QGQQCWHALQYFDK-QYNFOATHSA-N 209.289 1.206 0 50 BDAA in-vitro COc1ncc(Cl)c(C(=O)O)c1OC 66054174 UGNGWVBHFYKDCD-UHFFFAOYSA-N 217.608 1.450 0 50 BDAA CCCCOCCOCCOCCOC 113456917 SNAQINZKMQFYFV-UHFFFAOYSA-N 220.309 1.483 0 50 BDAA NCC[C@@H]1CCN(C(=O)CCc2ccncc2)C1 257659378 DAKNMNSGVXJSGH-CYBMUJFWSA-N 247.342 1.212 0 50 BDAA CCc1ccc2nc(-c3nonc3N)[nH]c2c1 124830215 ARRIXTOXRZZXOD-UHFFFAOYSA-N 229.243 1.758 0 50 BDAA CC1(C)COC([C@@H]2[C@@H]3C[C@@H]4C(=O)C[C@@H]4[C@@H]32)OC1 215993830 CCXHNJMOGAKMHQ-DDLVRULKSA-N 236.311 1.857 0 50 BDAA COc1cc2c(cc1C(=O)O)OCCO2 40545976 WZJGVPWIHHYBEG-UHFFFAOYSA-N 210.185 1.165 0 50 BDAA CCCn1nccc1-c1nccnc1N(C)C 426667402 MOLZQKWRTTXCDB-UHFFFAOYSA-N 231.303 1.816 0 50 BDAA C/C(=C\c1ccccc1)CN1CC(=O)N[C@H](C)C1 294706719 BNWCQULBFZHYPC-YQCJOKCJSA-N 244.338 1.910 0 50 BDAA COC(=O)NCCCCN1[C@@H](C)CC[C@@H]1C 96027394 FWERZICOLISZGX-QWRGUYRKSA-N 228.336 1.995 0 50 BDAA CCCc1cc(C(=O)N2CCCOCC2)[nH]n1 91350465 XRHYDNXRVNCORS-UHFFFAOYSA-N 237.303 1.225 0 50 BDAA CCN(CCCc1ccccc1)[C@H]1COC[C@@H]1O 97532277 WFYGWAYYFNYHJJ-GJZGRUSLSA-N 249.354 1.701 0 50 BDAA CCn1nc(C)cc1-c1nc([C@@H]2CCOC2)no1 96131187 HBZZPROBJBSJPG-SECBINFHSA-N 248.286 1.765 0 50 BDAA CC1(C)CCC(=O)C[C@@H]1N1CCOCC1 725361218 MGTLTQUWAUOHNW-NSHDSACASA-N 211.305 1.466 0 50 BDAA CN(Cc1noc(C2CC2)n1)C(=O)c1cocn1 1161711359 ZPOSUCRNVHVTSJ-UHFFFAOYSA-N 248.242 1.207 0 50 BDAA O=C(CCc1nc2cccc(F)c2[nH]1)NC1CC1 1875263500 AFGFSBPQASSYGH-UHFFFAOYSA-N 247.273 1.913 0 50 BDAA O=C(NC1CC(F)(F)C1)c1ccccc1O 277629999 SARIFIRCXIRWHA-UHFFFAOYSA-N 227.210 1.920 0 50 BDAA CCc1noc(Cn2c(Cl)cccc2=O)n1 225471004 UYBZBKAEJFEJOP-UHFFFAOYSA-N 239.662 1.495 0 50 BDAA CS[C@H](C)CC(=O)N[C@H]1CCNC1(C)C 563206413 FTYYAHGRDPNNAB-BDAKNGLRSA-N 230.377 1.385 0 50 BDAA CCN(CCn1cccn1)C(=O)c1ncoc1C 1506399901 KMCQJLXLOUVOLR-UHFFFAOYSA-N 248.286 1.342 0 50 BDAA CC(C)(C)OC(=O)N[C@@H]1CC[C@@H]2CC[C@H]1N2 208325323 KAZCIFZEEFNPOF-IVZWLZJFSA-N 226.320 1.794 0 50 BDAA CCc1cnccc1C(=O)Nc1cnccn1 125714429 RSPKADFIXCTREA-UHFFFAOYSA-N 228.255 1.686 0 50 BDAA Cc1cccc([IH2]=O)c1 334139147 VETPGZQTICHDHU-UHFFFAOYSA-N 236.052 1.945 0 50 BDAA Cc1ccc(NC(=S)NCCO)c(C)c1 13482978 PRXUWVKXOYGADQ-UHFFFAOYSA-N 224.329 1.582 0 50 BDAA O=C1CC(=O)[C@@H](C(=O)O)[C@H](c2ccccc2)C1 19947260 HTQUUUMPKJSRDL-JQWIXIFHSA-N 232.235 1.403 0 50 BDAA CCOC(=O)c1c(C)nc2ccccn12 183895 FLAQFBICEAEEOA-UHFFFAOYSA-N 204.229 1.819 0 50 BDAA in-vitro CN(C(=O)[C@@]12CCC[C@@H]1C2)c1cn[nH]c1 933940912 KPSCQDHJPNEXSJ-LDYMZIIASA-N 205.261 1.563 0 50 BDAA CCOC(=O)c1cccc2nc(C(=O)O)cn12 1857784840 NGPBNUSAGVERJT-UHFFFAOYSA-N 234.211 1.209 0 50 BDAA CCOc1ccc(C(=O)NCCN(C)C)cc1 4278513 HESNNBCFODDNMA-UHFFFAOYSA-N 236.315 1.377 0 50 BDAA Cc1cccc(N2CCCN(C)CC2)n1 156911581 PVJLTIBDQXMQEO-UHFFFAOYSA-N 205.305 1.532 0 50 BDAA CC(C)(C)C[C@@H](O)CNc1ccc2nncn2n1 297222093 STKQGRAWPGTSGM-SECBINFHSA-N 249.318 1.333 0 50 BDAA O=C(O)CCC(=O)NCCCOC1CCCC1 338200832 URJHYROSNQEXSL-UHFFFAOYSA-N 243.303 1.317 0 50 BDAA c1nc(CN2CCC[C@H](C3CCC3)C2)n[nH]1 1333621365 BWUMHLFZYCMKOT-NSHDSACASA-N 220.320 1.817 0 50 BDAA O=C1COc2cc(/C=C/[C@H]3CCOC3)cnc2N1 2325792037 XMGCDOHRJRWQMA-VWCDRPFISA-N 246.266 1.462 0 50 BDAA O=C(O)[C@@H]1CS[C@H](c2cccc(F)c2)N1 77889 ZCIDMBKXEBMSLH-DTWKUNHWSA-N 227.260 1.614 0 50 BDAA O=C(O)C12C[C@@H]3C[C@H](C1)CC(n1ncnn1)(C3)C2 373405 HBNIPLONHFFQIY-LRSDLPTKSA-N 248.286 1.053 0 50 BDAA COc1ccc2c(c1)C(=O)C[C@@](O)(C(F)F)O2 438317 QODJXMCLPVAXSU-NSHDSACASA-N 244.193 1.614 0 50 BDAA CCOC(=O)C(=O)NCCc1ccc(F)cc1 2988468 LFZSYDRRAMRZTD-UHFFFAOYSA-N 239.246 1.048 0 50 BDAA C=CC(=O)NCc1nn(C)c2ccccc12 863970444 KLNGWAQIUXPPOF-UHFFFAOYSA-N 215.256 1.376 0 50 BDAA C[C@@]1(C(=O)Nc2ncccc2O)CCCNC1 135893122 VYNKOGAAPQLCSQ-GFCCVEGCSA-N 235.287 1.115 0 50 BDAA OC[C@]1(Cc2ccc(F)cc2F)CCCNC1 67805352 KCJYBWXZEKSFRR-ZDUSSCGKSA-N 241.281 1.869 0 50 BDAA C[C@H](NC[C@H]1CCCCO1)[C@@H](C)n1cccn1 229567279 BSMBSVRSKVHRJM-YNEHKIRRSA-N 237.347 1.991 0 50 BDAA CSC[C@H](C)NC(=O)Cc1cccc(N)c1 127213966 IWZSOJHNFUXDCD-VIFPVBQESA-N 238.356 1.679 0 50 BDAA O=C(O)[C@H]1CS[C@@H](c2cccs2)N1 54090 ZUDFHYZUQCNUJF-VDTYLAMSSA-N 215.299 1.536 0 50 BDAA in-vitro Cc1n[nH]c(-c2c(C)nc3sccn23)n1 65387056 MFBHMPUTMKWDIX-UHFFFAOYSA-N 219.273 1.798 0 50 BDAA CC(C)CCC[C@H]1CN(S(C)(=O)=O)CCO1 39412831 NKSSIBMXFZUCKF-NSHDSACASA-N 249.376 1.473 0 50 BDAA CCn1ncc(Br)c1C(C)=O 2536691 HSNPXHRTNNKRID-UHFFFAOYSA-N 217.066 1.868 0 50 BDAA Oc1ccc([C@@H](O)c2ccccn2)cc1 219518174 DWKWIXLSFYSHJT-GFCCVEGCSA-N 201.225 1.869 0 50 BDAA CC(C)(C)c1ccc(=O)n(CCC(=N)O)n1 330492607 RBYNKDKHLVSGMV-UHFFFAOYSA-N 223.276 1.466 0 50 BDAA COC(=O)CNC(=O)c1cccc2c1ccn2C 36360885 GMCHMKIFSSAJKD-UHFFFAOYSA-N 246.266 1.081 0 50 BDAA CC[C@H]1CCCCN1c1ncc(C(=O)O)cn1 126415570 VTTBDJUGSGLOBC-JTQLQIEISA-N 235.287 1.944 0 50 BDAA Brc1csc(N2CCNCC2)n1 36381467 CSONQEZENAVGRM-UHFFFAOYSA-N 248.149 1.315 0 50 BDAA in-vitro Cc1ccccc1[C@@H]1C[C@H]1C(=O)NCCC(=O)O 237638142 TZLIGMOMYQKHHF-NWDGAFQWSA-N 247.294 1.689 0 50 BDAA CC(C)n1cnnc1[C@H](C)NC(=O)c1cn[nH]c1 215576022 QTPTXDMRPUYEQW-QMMMGPOBSA-N 248.290 1.073 0 50 BDAA CCS(=O)(=O)Nc1n[nH]c2cccc(F)c12 130109528 DQSKVJMCSBBFIF-UHFFFAOYSA-N 243.263 1.464 0 50 BDAA CCOCCCC(=O)N1CC[C@H](OC)C[C@H]1C 241124184 JGDNUXMUKMCXHF-NEPJUHHUSA-N 243.347 1.829 0 50 BDAA COc1ncc(C(=O)N2CCCCC2)cn1 49403119 DIPXQOVUOZIXNR-UHFFFAOYSA-N 221.260 1.111 0 50 BDAA CCN(CC1CCOCC1)C(=O)c1cnccn1 220657727 FSNFZNDBPZMVIR-UHFFFAOYSA-N 249.314 1.365 0 50 BDAA CCc1c(C)n(O)c2c([n+]1=O)CCCC2 135935552 KFWGFGYQMQGINW-UHFFFAOYSA-N 209.269 1.390 0 50 BDAA Cc1nnc(CN2CCCC[C@@H]2C(=O)O)s1 534584992 BDAZUQYUAKUZCM-MRVPVSSYSA-N 241.316 1.286 0 50 BDAA N[C@H]1CN(Cc2ccncc2)C[C@@H]1C1CC1 91254423 RUVLMUPQGPUMHW-OLZOCXBDSA-N 217.316 1.251 0 50 BDAA O=C(CC1CCC1)N1C[C@H]2CC[C@@H](C1)NC2 534586665 RAAAFTVIKLGFDW-RYUDHWBXSA-N 222.332 1.387 0 50 BDAA Cc1cccnc1[C@@H](C)NC(=O)C1(C)COC1 534631770 LORWDGJQJKVUSE-SNVBAGLBSA-N 234.299 1.604 0 50 BDAA CCc1ccccc1CN1CC[C@H](CO)[C@H](O)C1 573837392 RTIMBVXFDKXWAP-HUUCEWRRSA-N 249.354 1.424 0 50 BDAA CSCCC(=O)N(C)CC1(CO)CCC1 584897471 VJDHMVKKSYBOSO-UHFFFAOYSA-N 231.361 1.361 0 50 BDAA Cc1nc(CN2CCC[C@@H](O)CC2)n(C)c1C 584899563 XGJOHINWLWPSSY-GFCCVEGCSA-N 237.347 1.384 0 50 BDAA COC(=O)c1cscc1CC(=O)O 1772715737 FKCPJOFFXRTKIZ-UHFFFAOYSA-N 200.215 1.162 0 50 BDAA CCc1nc(COc2cnc3ccnn3c2)no1 1775989517 CCMAEXCHFGJUTD-UHFFFAOYSA-N 245.242 1.254 0 50 BDAA Cc1nsc(N[C@H]2C[C@@H](O)C2(C)C)n1 168300963 KICMLYLDAIIYNV-NKWVEPMBSA-N 213.306 1.418 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H](CO)OC(C)(C)C1 91692672 KKFSVQAEKAPAJT-SECBINFHSA-N 245.319 1.393 0 50 BDAA in-vitro CC(C)(C)OC(=O)N[C@@H]1C[C@@H](CN)C1(C)C 675046091 SQLOGXVBEJJICK-DTWKUNHWSA-N 228.336 1.885 0 50 BDAA O=C(COC[C@@H]1CCCO1)Nc1cncs1 585114181 LAGKKKBJVRNGSZ-QMMMGPOBSA-N 242.300 1.277 0 50 BDAA O=c1cccnn1Cc1cc(C2CC2)no1 664018409 WGPMTVDOJJBNIB-UHFFFAOYSA-N 217.228 1.157 0 50 BDAA CCOC(=O)c1c(C)[nH]c(C(=O)O)c1C 245190 DXKYHAPIBYYLJR-UHFFFAOYSA-N 211.217 1.506 0 50 BDAA in-vitro O=C(O)COc1ccc(F)cc1Cl 1706134 ZCRBVVKRZYTNFM-UHFFFAOYSA-N 204.584 1.943 0 50 BDAA in-vitro Cc1c(N)c(C)c(S(=O)(=O)O)c(C)c1N 2584545 PKKGGWLTUCMSSD-UHFFFAOYSA-N 230.289 1.023 0 50 BDAA in-vitro NC[C@@H]1CCCN1C(=O)OCc1ccccc1 4240476 NQGRCKNDDGCZPV-LBPRGKRZSA-N 234.299 1.746 0 50 BDAA in-vitro CC(C)OCC(=O)N1CCCC[C@H]1CC(=O)O 157996595 RHHSKJHZQVMKAT-JTQLQIEISA-N 243.303 1.267 0 50 BDAA CCc1ncc(CNc2nc(C)cc(C)n2)[nH]1 1640464640 DNICGKQMWUKMFO-UHFFFAOYSA-N 231.303 1.991 0 50 BDAA CC[C@H]1COCc2nnc(-c3cnn(C)c3C)n21 1772817413 ONEUIDILKNPWSR-VIFPVBQESA-N 247.302 1.468 0 50 BDAA COc1ccc(CN2CCC[C@H](CN)C2)cc1 11888389 SBHNECOLJHKHAR-CYBMUJFWSA-N 234.343 1.866 0 50 BDAA CCOC(=O)C(=O)c1ccc(OCC)cc1 15442242 HJVOTTIXQHVSBN-UHFFFAOYSA-N 222.240 1.831 0 50 BDAA CCOC(=O)CCc1ccc(O)c(OC)c1 2566137 XFJQZDADXNOFTQ-UHFFFAOYSA-N 224.256 1.897 0 50 BDAA in-vitro O=C1C[C@H](C(=O)OC2CC2)[C@@H]2CCCC[C@H]2N1 850973677 BAVIWKRKRPBHOJ-GARJFASQSA-N 237.299 1.387 0 50 BDAA Cn1nncc1CN[C@@H]1CCOC2(CCC2)C1 329186635 AVWXDJDZJANYCD-SNVBAGLBSA-N 236.319 1.006 0 50 BDAA CCC[C@H](NC1CSCCSC1)C(=O)O 534669270 QZGCIAMJTHDETF-VIFPVBQESA-N 249.401 1.678 0 50 BDAA O=C(CCc1ccncc1)N1CCC[C@H](O)CC1 332389367 WORNLSHBWMBEPO-ZDUSSCGKSA-N 248.326 1.388 0 50 BDAA O=CN1CCc2cc(Br)ccc2C1 115796012 OTECMJLITMPDGQ-UHFFFAOYSA-N 240.100 1.964 0 50 BDAA Cc1ccc(F)cc1NC(=O)CCC(=O)O 390411 HWJKBEFEXHRNIG-UHFFFAOYSA-N 225.219 1.937 0 50 BDAA Cc1cc(C(=O)O)c(CN2CCCC2)o1 780607 RCGSIYSOJGSQNE-UHFFFAOYSA-N 209.245 1.882 0 50 BDAA C[C@@H]1[C@@H](N2CNC(=S)NC2)CCC[C@H]1C 1425612 MTYRAVRZCHGACG-UTLUCORTSA-N 227.377 1.506 0 50 BDAA CN(C)C(=O)C(=O)c1c[nH]c2ccccc12 1697359 FIUGYEVWNQNDDO-UHFFFAOYSA-N 216.240 1.439 0 50 BDAA COc1ccc(CNC(C)(C)CO)cc1 1705872 OGOJQUAOZLKENI-UHFFFAOYSA-N 209.289 1.556 0 50 BDAA Cc1cccc(N2C[C@H](CO)OC2=O)c1 2011566 MXUNKHLAEDCYJL-SNVBAGLBSA-N 207.229 1.313 0 50 BDAA world C=CC(=O)NC1CCN(c2nccs2)CC1 863971355 QBFBEZGWGIOESS-UHFFFAOYSA-N 237.328 1.414 0 50 BDAA C=CC(=O)N1CCOC[C@@H]1c1cccc(F)c1 863971429 SVQNBWQHTIQCJY-GFCCVEGCSA-N 235.258 1.912 0 50 BDAA C=CC(=O)N[C@@H]1CCN(c2ccccc2F)C1 863971170 HONUVEPDRWQVGW-SNVBAGLBSA-N 234.274 1.707 0 50 BDAA CCCC(=O)C1C(=O)CC(C)(C)CC1=O 101950031 VAPNOYMBLCEKKH-UHFFFAOYSA-N 210.273 1.930 0 50 BDAA CC[C@H]1COCCN1C(=O)c1ccnc(NC)c1 50769051 NOTKQGBQMLKJGV-NSHDSACASA-N 249.314 1.374 0 50 BDAA O=C(O)[C@@H]1[C@@H](C(=O)N2CCCC2)[C@H]2C=C[C@H]1C2 100001789 VDQJAWYQRNBTCR-NAKRPEOUSA-N 235.283 1.132 0 50 BDAA CC(C)(C)OC(=O)N[C@H](C(=O)O)C1(C)CC1 118762791 YIVOXOHBBPCXTC-SSDOTTSWSA-N 229.276 1.764 0 50 BDAA CSCC[C@H](C)N(C)C[C@@H](O)CSC 230145329 SUZYDANAZUAQSX-VHSXEESVSA-N 237.434 1.784 0 50 BDAA CC[C@@H](N1CCOCC1)n1nnc2ccccc21 25757450 XKTFTRZSEZZRNG-ZDUSSCGKSA-N 246.314 1.672 0 50 BDAA Cc1ccc(C)c(NC(=O)CCn2cnnc2)c1 65398981 GRBGASOJQWFUTD-UHFFFAOYSA-N 244.298 1.924 0 50 BDAA C[C@@H]1C[C@H](C(=O)O)CN1C(=O)OC(C)(C)C 115841835 WZZGWPOKJCVJGU-SFYZADRCSA-N 229.276 1.717 0 50 BDAA N[C@H](C(=O)O)c1ccc(-c2cccnc2)cc1 72196379 CERUIVWZZSHXQM-LBPRGKRZSA-N 228.251 1.833 0 50 BDAA O=C([C@@H]1CCC(F)(F)C1)N1CCC[C@@H](O)C1 300866957 OWOLFRDCUKDJRH-RKDXNWHRSA-N 233.258 1.405 0 50 BDAA c1cc2ccsc2c(N2CCNCC2)n1 26896043 FJGAJXIEIOCUFQ-UHFFFAOYSA-N 219.313 1.706 0 50 BDAA in-vitro CC1(C2CC2)CCN(S(=O)(=O)C2CC2)CC1 336506385 MDYBNOHHFJMWOK-UHFFFAOYSA-N 243.372 1.991 0 50 BDAA CCOC(=O)C[C@@](C)(C(C)=O)C(=O)OCC 34120268 NZAZXQIBIPUKNS-NSHDSACASA-N 230.260 1.098 0 50 BDAA C[C@]1(NC(=O)CCc2cnc[nH]2)CC=CCC1 333774824 SSNCEIXDSLAIEN-ZDUSSCGKSA-N 233.315 1.957 0 50 BDAA COC(C)(C)C[C@@H](C)NCCc1cnn(C)c1 128002068 DRMTWFDKFYZKEU-LLVKDONJSA-N 239.363 1.756 0 50 BDAA Cc1cc(CN[C@@H]2CC[C@H](F)C2)n(C)n1 334931241 QHCTVMHJMZXSED-VHSXEESVSA-N 211.284 1.709 0 50 BDAA CC(C)=C(F)C(=O)N1CC[C@H](CO)C[C@@H]1C 253419604 IWDBOATWHAHYNC-UWVGGRQHSA-N 229.295 1.869 0 50 BDAA Cc1cn[nH]c1C1CCN(C[C@@H]2CCOC2)CC1 216109539 LXSVBBOYTHGOIZ-LBPRGKRZSA-N 249.358 1.934 0 50 BDAA O=c1c(CO)coc2cc(Cl)ccc12 71773374 OHTQNLINYBUWOF-UHFFFAOYSA-N 210.616 1.939 0 50 BDAA CCCCC(=O)N1CC[C@H](OC)C[C@H]1CN 161112160 NPGRIAATWHCFDQ-QWRGUYRKSA-N 228.336 1.141 0 50 BDAA CC(C)c1nccc(C(=O)NC2CCOCC2)n1 426368335 RGRHOOYOEOIPJE-UHFFFAOYSA-N 249.314 1.509 0 50 BDAA CC(=O)c1c(-c2ccccc2CO)cnn1C 426635638 XEUTVJVKDUBCCG-UHFFFAOYSA-N 230.267 1.782 0 50 BDAA CCn1nccc1-c1cnc2nc(C)nn2c1 426534049 KYPHZRCNYTZBDV-UHFFFAOYSA-N 228.259 1.316 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H](CO)OCC1(C)C 97463372 AHBGXKGISVQPDU-SECBINFHSA-N 245.319 1.393 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@]2(CNC(=O)O2)C1 97758982 UXGQZIUZIIDYGW-NSHDSACASA-N 242.275 1.106 0 50 BDAA CC1(C)C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O 257357134 MFVDTGVNNOKWEM-XBJGVBRDSA-N 216.280 1.849 0 50 BDAA COCCNC[C@@H]1CCCN2CCCC[C@H]12 263584732 XSABJTJKXWEJGZ-QWHCGFSZSA-N 226.364 1.487 0 50 BDAA biogenic O=C(O)c1ccnc(C(F)(F)F)c1[N+](=O)[O-] 396118205 YXHYQRNBSYUAHQ-UHFFFAOYSA-N 236.105 1.707 0 50 BDAA C[C@]1(CNc2nnc3ccccn23)CCCO1 822306786 XVSLMFRBBMTJBT-GFCCVEGCSA-N 232.287 1.710 0 50 BDAA COCCCOc1nccc(Br)n1 725345469 SEVMSCQRDCIYDE-UHFFFAOYSA-N 247.092 1.654 0 50 BDAA C=CC(=O)N1CC(C(=O)NC[C@@H]2CC=CCC2)C1 1875387464 JEPAIDBFZLURJL-LLVKDONJSA-N 248.326 1.103 0 50 BDAA NC(=O)c1csc(Br)c1 37390049 ISXKVVQBTQEGSI-UHFFFAOYSA-N 206.064 1.610 0 50 BDAA in-vitro Cc1n[nH]cc1C(=O)Nc1cnc2[nH]ncc2c1 1179058255 HCPUEUUITQRKDP-UHFFFAOYSA-N 242.242 1.242 0 50 BDAA CC1(C)COC[C@H](C(=O)O)N1Cc1ccccc1 1775956196 ATEHXYJSIQVEQB-GFCCVEGCSA-N 249.310 1.751 0 50 BDAA CN1C(=O)N[C@H]2c3ccccc3O[C@@]13CCO[C@@H]23 1776005342 HWBMZYRSRPZEEI-GMXVVIOVSA-N 246.266 1.260 0 50 BDAA Cc1ccc(CN)c(N2CCOCC2)c1 51578549 FBIJCPWLIAYGLR-UHFFFAOYSA-N 206.289 1.290 0 50 BDAA in-vitro CCOC(=O)c1nc(Br)c[nH]1 40448715 ZCIMIBOKGAGKRV-UHFFFAOYSA-N 219.038 1.349 0 50 BDAA in-vitro O=C(O)[C@H]1CC[C@@H](C(=O)O)[C@H]2CCCC[C@H]12 60138444 FEMXBCRRAJLQAS-AATLWQCWSA-N 226.272 1.988 0 50 BDAA in-vitro Cc1nn(C)c(NC(=O)CC2(N)CCC2)c1C 170049054 QOCQFZRSEOJJNZ-UHFFFAOYSA-N 236.319 1.247 0 50 BDAA CCOC(=O)[C@@H](CC)N1CCC[C@](C)(OC)C1 300304490 RYEGYBYUSHFDAF-YPMHNXCESA-N 243.347 1.829 0 50 BDAA CCCCn1c(=O)c(=O)n(CC)c2ccccc21 408525024 HSJCBWBOFLBRRC-UHFFFAOYSA-N 246.310 1.983 0 50 BDAA C/C(=C\C(=O)NCCCC(=O)O)C1CC1 225466558 ZYODSLWEVWORCQ-BQYQJAHWSA-N 211.261 1.324 0 50 BDAA CC(C)(C(=O)O)C(=O)N1C[C@H]2CC[C@@H](C2)C1 659231639 ONTZHQUPGQHVKT-IUCAKERBSA-N 225.288 1.356 0 50 BDAA CC(C)NC(=O)Cn1cc(C=O)c2ccccc21 612829 CZNPAMHQYNLEIE-UHFFFAOYSA-N 244.294 1.978 0 50 BDAA in-vitro COC(=O)[C@H]1CCCC[C@@H]1C(=O)OC 4825552 AIACXWOETVLBIA-YUMQZZPRSA-N 200.234 1.139 0 50 BDAA in-vitro CO[C@@H]1CN(C(=O)C2CC(C)(O)C2)CC[C@H]1C 336265008 WCPXDIFFWYFLBO-YLXHPXFOSA-N 241.331 1.031 0 50 BDAA COC(=O)c1cc(O)cc(OC(C)C)c1 35287390 DEBIRCCWRNLVFD-UHFFFAOYSA-N 210.229 1.966 0 50 BDAA in-vitro CCCNC(=O)c1ccc(O[C@H]2CCNC2)cc1 12359915 HSRLHUMODGJSCO-ZDUSSCGKSA-N 248.326 1.567 0 50 BDAA C[C@H](NC(=O)COc1ccccc1)[C@H]1CCCO1 12383278 FCPPGHJYOKTRPP-WCQYABFASA-N 249.310 1.749 0 50 BDAA O=C(O)C[C@@H]1Cn2c(nc3ccccc32)NC1=O 19702648 ULHXWJCMBYFRPF-SSDOTTSWSA-N 245.238 1.079 0 50 BDAA CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)C(O)O 19865190 BWZMJRSMHQDFIT-BBBLOLIVSA-N 230.304 1.301 0 50 BDAA CC(=O)CC(=O)N1CCc2ccccc21 323434 BFSUTXYYDMNDOX-UHFFFAOYSA-N 203.241 1.555 0 50 BDAA in-vitro O=c1[nH]c2ccccc2c(=O)n1-c1ccccc1 12504788 BHQNJNLXFVJFFI-UHFFFAOYSA-N 238.246 1.679 0 50 BDAA in-vitro Nc1cn(CC(F)(F)F)nc1C1CC1 1857529586 MXPPWRLPDFYAPK-UHFFFAOYSA-N 205.183 1.905 0 50 BDAA COCCNC(=O)c1cc(-c2ccccc2)on1 2863632 BRACSKVQVCBQAT-UHFFFAOYSA-N 246.266 1.718 0 50 BDAA C[C@H]1CN(C)CC[C@@]1(O)C(=O)c1ccccc1 13757330 FVSPEICUIGLILX-FZMZJTMJSA-N 233.311 1.572 0 50 BDAA COC[C@@H]1CN(c2ccc(C(C)=O)cc2)CCO1 408521626 BDUPEJNAHDFITD-AWEZNQCLSA-N 249.310 1.741 0 50 BDAA O=S1(=O)CCC[C@H]1CNC1CC2(CCC2)C1 334554586 LMCXXZPZVJBGDJ-NSHDSACASA-N 243.372 1.486 0 50 BDAA C[C@@]1(C(=O)NCC2(N)CCC2)CC1(F)F 334585348 QSQWDPIKKDGPFD-QMMMGPOBSA-N 218.247 1.029 0 50 BDAA CN(C)c1ncccc1-c1nc(C2CC2)n(C)n1 2100547169 CGGOUSXFDKBKOL-UHFFFAOYSA-N 243.314 1.821 0 50 BDAA NC(=O)[C@H]1CCCN(CCCc2ccccc2)C1 217843 UFXUHZGVNYRFQP-AWEZNQCLSA-N 246.354 1.817 0 50 BDAA O=C(Nc1nncs1)c1ccc2c(c1)OCO2 380467 SDRUQVTXGSYNTD-UHFFFAOYSA-N 249.251 1.519 0 50 BDAA C[C@@H]1C(=O)OC[C@H]1NC(=O)OCc1ccccc1 406091 NESTVCOYRAOPQU-GXSJLCMTSA-N 249.266 1.474 0 50 BDAA Nc1nc(SCCc2ccccc2)n[nH]1 920826 QXXHOHHVFVGMCA-UHFFFAOYSA-N 220.301 1.722 0 50 BDAA CCOC[C@H](O)CSc1nc(C)cc(C)n1 2496773 AKIUFJBJVWAPKZ-JTQLQIEISA-N 242.344 1.583 0 50 BDAA O=C(c1ccccc1)N1CCC[C@@H]1CO 2511710 BAVMVXYQHCAUQS-LLVKDONJSA-N 205.257 1.284 0 50 BDAA CN(C)c1cccc(-c2cncc(N)n2)c1 2356157537 KFMSAFAUMQYKTI-UHFFFAOYSA-N 214.272 1.792 0 50 BDAA COC[C@H](C)NC(=O)c1cccc(OC)c1 4550255 MOPAKMJRFQHGCY-VIFPVBQESA-N 223.272 1.460 0 50 BDAA CC(C)[C@H](C(=O)O)n1cnc2ccccc2c1=O 9420356 LZSQSGNCXDYHMC-LLVKDONJSA-N 246.266 1.678 0 50 BDAA COC(=O)C1=C(C)NC(=O)C[C@H]1c1ccccc1 81285 HDIJQUVQZCXAKF-NSHDSACASA-N 245.278 1.737 0 50 BDAA biogenic Cc1cc(C)n(CNc2nonc2C)n1 129387 MKYBTAQIUUEIQU-UHFFFAOYSA-N 207.237 1.261 0 50 BDAA CC[C@@]1(c2ccccc2)CCC(=O)NC1=O 1530796 JMBQKKAJIKAWKF-ZDUSSCGKSA-N 217.268 1.771 0 50 BDAA biogenic,world CCOc1ccc(CC(=O)O)c(F)c1F 38529908 YLQFXSRZIUVTEM-UHFFFAOYSA-N 216.183 1.991 0 50 BDAA Cc1cnc(N2C[C@H](C)S(=O)[C@@H](C)C2)s1 336406812 LXMPIZDVNSBOCY-IUCAKERBSA-N 244.385 1.797 0 50 BDAA OCCNCc1ccc(Br)cc1F 36984900 CPUKXJJDGANVDC-UHFFFAOYSA-N 248.095 1.670 0 50 BDAA COc1ccccc1C(=O)[C@H]1CCCNC1 41232589 RQRYUPCYQZQINT-JTQLQIEISA-N 219.284 1.878 0 50 BDAA CO[C@@H](C(=O)NCC1(C)COC1)c1ccccc1 83520515 LVULIKYBCVRHJJ-GFCCVEGCSA-N 249.310 1.527 0 50 BDAA O=C(OCc1ccccc1)N1C[C@@H]2CNC[C@@H]21 95630807 NNPUGWBVOYEPHV-RYUDHWBXSA-N 232.283 1.227 0 50 BDAA C[C@@H]1CN([C@H](C)c2ccccc2)C[C@@H](C(N)=O)O1 246352568 FRYGAYBIZYRVJX-WZRBSPASSA-N 248.326 1.322 0 50 BDAA CC[C@H](C)[C@H](N)C(=O)N(C)CCC1CC1 182676717 GSMCCVIZSQYQCV-ONGXEEELSA-N 212.337 1.618 0 50 BDAA Cn1cncc1CCN1CCC[C@@](C)(F)C1 298165446 SXWVENNBAXJHRO-GFCCVEGCSA-N 225.311 1.787 0 50 BDAA Cc1cc(C)n2c(Br)nnc2n1 258151303 HBVHDCKZNGRHFE-UHFFFAOYSA-N 227.065 1.504 0 50 BDAA OB1OCc2c(OCc3ccccc3)cccc21 299805343 JTECIQPWBALENV-UHFFFAOYSA-N 240.067 1.483 0 50 BDAA Cc1cc(C(=O)NCC[C@@H]2CCOC2)cc(C)n1 534642891 ZGMZBXZMNUQNKG-GFCCVEGCSA-N 248.326 1.855 0 50 BDAA Cc1nonc1CNC(=O)[C@@H]1CC=CCC1 584891574 FVSHAQDUINICNF-SECBINFHSA-N 221.260 1.351 0 50 BDAA C[C@@H]1CO[C@H](C(=O)NCc2ccco2)C1 887576619 VAFYIRMBUIBZER-WPRPVWTQSA-N 209.245 1.321 0 50 BDAA C=CC(=O)N1C[C@@](C)(CO)Cc2ccccc21 1776005069 ZTHMLFLAZQSAGT-AWEZNQCLSA-N 231.295 1.760 0 50 BDAA C=CC(=O)N1CC[C@H](Cc2nccs2)C1 899226617 VRJJYZJYISFLBC-SECBINFHSA-N 222.313 1.720 0 50 BDAA COC1(C(=O)O)CCN(C(=O)C(C)(C)C)CC1 304504258 NNPKRJBFQQSYIT-UHFFFAOYSA-N 243.303 1.125 0 50 BDAA C[C@@H]1CN(c2nnc(C3CC3)o2)C[C@@H](C)O1 170087329 UGEXBMXJIYNZRQ-HTQZYQBOSA-N 223.276 1.561 0 50 BDAA CCC(F)(F)CC(=O)N(C)C[C@@H](O)C1CC1 690226001 UBWJTXDGBHCGJF-SECBINFHSA-N 235.274 1.651 0 50 BDAA CN(Cc1ccsc1)C1=NCCCCN1 697725125 RYIQFYTVECRGJA-UHFFFAOYSA-N 223.345 1.919 0 50 BDAA C[C@@H](NC(=O)[C@H]1CCCN1C1CC1)c1ccc[nH]1 787476481 SWYKQWJHMAYBFL-ZWNOBZJWSA-N 247.342 1.819 0 50 BDAA C[C@H](NC(=O)c1cncc(=O)[nH]1)c1ccsc1 1857689825 LZFWQWRULJLUBB-ZETCQYMHSA-N 249.295 1.322 0 50 BDAA C1=CC[C@H](c2nccn2Cc2nc[nH]n2)CC1 1875247199 FHDPARMHUXDRAA-JTQLQIEISA-N 229.287 1.873 0 50 BDAA Sc1nnc(COc2ccccc2)o1 260737 DFWHZFJXCNJMNX-UHFFFAOYSA-N 208.242 1.937 0 50 BDAA in-vitro CCOc1ccc(C(=O)OCCN(C)C)cc1 549018 QDVMNVIQJNEHNH-UHFFFAOYSA-N 237.299 1.804 0 50 BDAA CS(=O)(=O)c1ccccc1Br 5640949 KEBPSJRKAZKUKP-UHFFFAOYSA-N 235.102 1.853 0 50 BDAA in-vitro C[C@H](C(=O)O)n1nnc(-c2cccc(F)c2)n1 566814894 PJHVMQSGXAWOLV-ZCFIWIBFSA-N 236.206 1.125 0 50 BDAA Brc1ccc([C@H]2CNCCN2)s1 22028799 WDZOKSYMGVOWFV-ZCFIWIBFSA-N 247.161 1.745 0 50 BDAA in-vitro COC(=O)c1cnc(C(F)(F)F)nc1 26507183 CEPDGVKMMGJWOH-UHFFFAOYSA-N 206.123 1.282 0 50 BDAA in-vitro O=C(O)C(Cl)(Cl)Br 5112643 XSWVFEQKZFUULO-UHFFFAOYSA-N 207.838 1.597 0 50 BDAA CC[C@@H](C)[C@]1(CC)C(=O)N=C(S)NC1=O 18192242 IDELNEDBPWKHGK-ZCFIWIBFSA-N 228.317 1.371 0 50 BDAA in-vitro N[C@H](CCn1cncn1)c1ccccc1 4343557 IJAOJMXDYLVVDI-LLVKDONJSA-N 202.261 1.368 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CC[C@]2(CCNC2)C1 14806770 HPPARSNAMZJAPZ-LBPRGKRZSA-N 226.320 1.607 0 50 BDAA in-vitro COc1ccc(C)cc1CC(=O)Nc1cnn[nH]1 935597151 ADIRTWRAEMNVLL-UHFFFAOYSA-N 246.270 1.303 0 50 BDAA O=C(O)C1(n2cc(C(F)(F)F)cn2)CC1 1857781601 LBQRXGPAAJWCQU-UHFFFAOYSA-N 220.150 1.476 0 50 BDAA CC(=O)N1CCC(c2ccc(N)cc2)CC1 202682562 JLHKBGOWYGVITM-UHFFFAOYSA-N 218.300 1.995 0 50 BDAA CCN1CC[C@H](N[C@H]2CCSC2)C[C@H]1C 309040257 KSPRLIGDOJXHNA-WOPDTQHZSA-N 228.405 1.954 0 50 BDAA COCC1(CNC(=O)CCC(=O)O)CCCC1 414091536 LMKZSSWKKZHCSE-UHFFFAOYSA-N 243.303 1.174 0 50 BDAA CCc1cc(=NC(=O)C2C3CCC2CC3)[nH][nH]1 2325791494 BUVOMUZWQUUXLU-UHFFFAOYSA-N 233.315 1.769 0 50 BDAA COc1nc(C)cc(N(C)Cc2ncccn2)n1 895062769 QJBPAZLXYXNXFB-UHFFFAOYSA-N 245.286 1.220 0 50 BDAA CO[C@H]1c2ccccc2C[C@@]12CCNC(=O)C2 2333034380 GCWYAURYKAWFIZ-UONOGXRCSA-N 231.295 1.827 0 50 BDAA Cc1[nH]c2ccccc2c1C(=O)C(N)=O 1714056 ANMUZPMNBWVZJL-UHFFFAOYSA-N 202.213 1.144 0 50 BDAA C[C@H](c1nnc2n1CCCCC2)n1cccn1 2356146916 ACFYSWHAXCWLDY-SNVBAGLBSA-N 231.303 1.810 0 50 BDAA Cc1ccc(C(C)C)c(OC[C@@H](O)CO)c1 6070657 XIHHEYPANRXLFS-NSHDSACASA-N 224.300 1.850 0 50 BDAA Cc1ccc(O)c(Nc2nncc(O)n2)c1 8914356 VWHXUZQDPVZQPN-UHFFFAOYSA-N 218.216 1.335 0 50 BDAA Cc1nn(CC(=O)O)c(Cl)c1Cl 63772473 TWZKQIAHXWYVGH-UHFFFAOYSA-N 209.032 1.583 0 50 BDAA CC[C@H]1CN(C(=O)c2cnccn2)CC[C@@]1(C)O 67726187 DVPZMKICBSNEQJ-GXFFZTMASA-N 249.314 1.100 0 50 BDAA Cc1cc(CN2CC[C@@H](c3nc(C)no3)C2)on1 329072312 ZKEILAUWAPLYHS-SNVBAGLBSA-N 248.286 1.664 0 50 BDAA CCc1nc(CSc2ncc(C)cn2)n[nH]1 130638696 CLXBSHPZUUZDFS-UHFFFAOYSA-N 235.316 1.758 0 50 BDAA Cn1cnc2c(N[C@@H]3C[C@H]4CC[C@H]3C4)ncnc21 137302131 MTQYIGCUBBMQCJ-LPEHRKFASA-N 243.314 1.964 0 50 BDAA COc1cccc(OC)c1C(=O)n1cccn1 2747087 UJLNGRRRCALDIP-UHFFFAOYSA-N 232.239 1.589 0 50 BDAA CC[C@@H](NS(=O)(=O)CC)c1nccs1 77898286 LATVDNIVFHFDJL-SSDOTTSWSA-N 234.346 1.534 0 50 BDAA CC[C@@H](NC(=O)CNC)c1nc(C)c(C)s1 71681197 JAVVFYQFMIMVSR-SECBINFHSA-N 241.360 1.547 0 50 BDAA CC(C)(C)[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]21)C(N)=O 246534249 XBJIVPLVMSIDDO-XFWSIPNHSA-N 238.331 1.049 0 50 BDAA COc1cccc(NC(=O)[C@@H]2CCCN(C)C2)c1 71375437 CLLXKBDFWHIYEL-LLVKDONJSA-N 248.326 1.976 0 50 BDAA C[C@@H]1CN(Cc2nccn2C)CCC1(F)F 289957644 WKSGWZBTGDKYDF-SECBINFHSA-N 229.274 1.897 0 50 BDAA O=C(N[C@H]1CCCC[C@@H]1O)c1cc(F)c[nH]1 293817939 WQTUVCOVCDGKSA-WPRPVWTQSA-N 226.251 1.187 0 50 BDAA CCCCCC[C@@H](O)COCCOC 232936123 AGDXAMRIHAOXNH-LLVKDONJSA-N 204.310 1.981 0 50 BDAA Cc1ccc(-c2noc([C@@H](O)CC(C)C)n2)nn1 91551728 NCGKJBWLFAUVNC-JTQLQIEISA-N 248.286 1.915 0 50 BDAA O=C1OCC[C@]2(CCNC2)N1Cc1ccccc1 95628886 JHJRHUJQJKLEED-AWEZNQCLSA-N 246.310 1.761 0 50 BDAA COC(=O)c1cc(N)nc(C(F)(F)F)c1 238369482 PQGFRGPLVFXBDK-UHFFFAOYSA-N 220.150 1.469 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2C[C@H]1C[C@@H]2CN 238140486 JHTGGGSRFHKQPK-OPRDCNLKSA-N 226.320 1.591 0 50 BDAA NC(=O)c1c(Cl)ncc2c1CCCC2 256052692 OHSONBNAGOFXRD-UHFFFAOYSA-N 210.664 1.713 0 50 BDAA COC(=O)[C@@H]1NCCc2cc(F)ccc21 259268261 GRNRABUTMWIFOX-SNVBAGLBSA-N 209.220 1.186 0 50 BDAA O=C(C[C@H]1CC1(F)F)NCC1CCNCC1 534675627 ZSTQVCBQQGSWFS-VIFPVBQESA-N 232.274 1.148 0 50 BDAA CC(C)(C)OC(=O)N1CC=C(C(=O)O)C1 584655912 HBXVLQNYPMSTEN-UHFFFAOYSA-N 213.233 1.248 0 50 BDAA CC(C)(C)C1(NC(=O)c2c[nH]c(=O)cn2)CC1 584893686 CNVTXXQJQFESRM-UHFFFAOYSA-N 235.287 1.078 0 50 BDAA CO[C@@H]1CCN(C(=O)c2cnc(C)c(C)c2)C1 584894191 RBOBMKJHHIFDTL-GFCCVEGCSA-N 234.299 1.559 0 50 BDAA C1CC1c1nc([C@@H]2CNC[C@H]2C2CC2)n[nH]1 685944725 XIEVBHRDALHYAW-VHSXEESVSA-N 218.304 1.395 0 50 BDAA Cc1ccc(C(=O)NC2CC(F)(F)C2)n1C 277113498 XVSJBTMJDWSNLI-UHFFFAOYSA-N 228.242 1.861 0 50 BDAA CC(C)(C)OC(=O)N1CCC[C@](C)(CN)C1 91691276 OTKNVRVCUGATSZ-GFCCVEGCSA-N 228.336 1.982 0 50 BDAA in-vitro COC(=O)c1c[nH]c(SCC(C)C)n1 193538983 XQIXUBPUQXDYAW-UHFFFAOYSA-N 214.290 1.944 0 50 BDAA N[C@@H]1CCO[C@H]1c1cncc(C2CC2)c1 694085144 ATKZVOPNKPQZJW-NEPJUHHUSA-N 204.273 1.748 0 50 BDAA Cc1ccnn1C[C@H](O)c1ccccc1 70685934 NGSFRXOXAGZBPI-LBPRGKRZSA-N 202.257 1.925 0 50 BDAA C=CC(=O)N1C[C@H](C)O[C@@](C)(C(F)F)C1 698789953 YDMGGXONDNYRPH-OIBJUYFYSA-N 219.231 1.444 0 50 BDAA C[C@@H](CN(C)CCO)N1C[C@H]2CC=CC[C@H]2C1 1506412858 FUEUBNCVOYBTPM-MELADBBJSA-N 238.375 1.197 0 50 BDAA O[C@H]1CCCC[C@@H]1n1ccnc1-c1ncc[nH]1 1875246155 JASOKDGKYNXJCG-UWVGGRQHSA-N 232.287 1.749 0 50 BDAA C[C@H]1CC[C@H](CNC(=O)C(F)(F)F)NC1 307470748 QOPYNRISQDNKJL-NKWVEPMBSA-N 224.226 1.053 0 50 BDAA C[C@H](CC(=O)O)CC(=O)NC(C)(C)C 2833040 ZAZKMKAXIQYBHH-ZETCQYMHSA-N 201.266 1.402 0 50 BDAA N=C(O)CNC(=O)c1sccc1C1CC1 331810771 XKQVRTRUMXWOMX-UHFFFAOYSA-N 224.285 1.891 0 50 BDAA Cn1ncnc1NC(=O)c1cccc(F)c1 150976493 HHHPKZUNNIITBA-UHFFFAOYSA-N 220.207 1.207 0 50 BDAA O=C(Cc1ccc(F)cc1)Nc1ccon1 13746933 NPVPRERWGGWFFW-UHFFFAOYSA-N 220.203 1.995 0 50 BDAA O=C(O)[C@@H](CCN1CCOCC1)c1ccccc1 16698176 YXZMZIVJODDPQY-ZDUSSCGKSA-N 249.310 1.577 0 50 BDAA CN(Cc1cnn(C)c1)c1ccc(F)cn1 266023304 QELKEGVVDKDGJU-UHFFFAOYSA-N 220.251 1.591 0 50 BDAA CCOC(=O)c1c(C)c(C(=O)O)n(C)c1C 275243 FEHGVRUTBUQIRT-UHFFFAOYSA-N 225.244 1.517 0 50 BDAA CC[C@H](C)Nc1nc(N)nc(Cl)n1 12418671 VMYDDULRGBGGBN-BYPYZUCNSA-N 201.661 1.318 0 50 BDAA in-vitro CCOc1ccc(C(=O)NC)cc1OCC 5466443 AVHJIWWPYRVXBN-UHFFFAOYSA-N 223.272 1.844 0 50 BDAA C[C@@H]1CN(C(=O)[C@@H]2CNCCO2)c2ccccc21 237451305 VIJGAVOZHNBSJC-MFKMUULPSA-N 246.310 1.125 0 50 BDAA Cn1ccnc(NC[C@H]2CCC(C)(C)O2)c1=O 189430074 NJDGDYRDYWOTLU-SECBINFHSA-N 237.303 1.150 0 50 BDAA O=C(O)C/C(=C\c1ccccc1)C(=O)O 337085 KYILORDWJFEQBS-RMKNXTFCSA-N 206.197 1.629 0 50 BDAA biogenic,in-vitro Cc1ccc2c(c1)c(=O)c1c3n2CCN[C@@H]3CC1 131411 PNYWOKIRLFSQKT-GFCCVEGCSA-N 240.306 1.900 0 50 BDAA O=c1[nH]c2ccsc2c(=O)n1-c1ccccc1 248524 NPMWBTAEPHMLFT-UHFFFAOYSA-N 244.275 1.741 0 50 BDAA CC(C)CN1Cc2cccc(C(=O)O)c2C1=O 801575 KFXDPJMOALONTC-UHFFFAOYSA-N 233.267 1.997 0 50 BDAA O=C(O)c1cc(Cc2ccccc2)no1 1758335 IPUHHWUHLJMZIB-UHFFFAOYSA-N 203.197 1.964 0 50 BDAA Cc1cc(Cl)ccc1NC(=S)NCCO 2784053 DPAYVMJWTCCUPF-UHFFFAOYSA-N 244.747 1.927 0 50 BDAA Cc1ccccc1NC(=O)C(=O)NC1CCCC1 2993495 IQNXPAIWNVNHBV-UHFFFAOYSA-N 246.310 1.992 0 50 BDAA C=CC(=O)N1CCOc2cccc(F)c2C1 863971553 YKFVWTOCTJNOTD-UHFFFAOYSA-N 221.231 1.733 0 50 BDAA COc1ccc(O[C@@H]2CCCNC2)cc1 6646665 RLOWUIOSLGWUIA-GFCCVEGCSA-N 207.273 1.826 0 50 BDAA O=C(O)CSc1nc(Cl)nc2[nH]cnc12 9421454 XZCUUXJOTYMZCO-UHFFFAOYSA-N 244.663 1.183 0 50 BDAA COC(=O)C(=O)CC(=O)c1c[nH]c2ccccc12 100147466 JZRSMIJNQIYQJJ-UHFFFAOYSA-N 245.234 1.483 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@@](C)(C(=O)O)C1 62878493 DTLBJDMWGRKALK-LLVKDONJSA-N 229.276 1.718 0 50 BDAA in-vitro Nc1cc(=O)[nH]c(NCCc2ccccc2)n1 64864383 BXNBGTPJZNRMCL-UHFFFAOYSA-N 230.271 1.007 0 50 BDAA O=C1NCC[C@H]1N1CCc2ccc(Cl)cc21 240407457 FMKJHEGZUVRZOC-SNVBAGLBSA-N 236.702 1.591 0 50 BDAA O=c1nc2cc(-c3ccccc3)[nH]c2c(O)[nH]1 38997923 SHQYZHCVGVXICO-UHFFFAOYSA-N 227.223 1.624 0 50 BDAA OCc1ccc(O)c(Br)c1 2566079 HAFQFRJTRZBJJF-UHFFFAOYSA-N 203.035 1.647 0 50 BDAA biogenic,in-vitro Cc1ccc(C)c(OCC(=O)NC2CC2)c1 2761331 DDMMZEACAGQDQX-UHFFFAOYSA-N 219.284 1.961 0 50 BDAA O=C(Nc1cc(F)ccc1F)[C@H]1C[C@H]1C(=O)O 4105017 QTWGHTBKFVANGX-NKWVEPMBSA-N 241.193 1.624 0 50 BDAA CC1=C[C@@H](C)CN(C(=O)c2cc3n(n2)CCC3)C1 334693129 KMQMUHZRSMQOQE-SNVBAGLBSA-N 245.326 1.868 0 50 BDAA COCC(=O)Nc1cccc(C)c1C(C)=O 157983118 RRTBXBBNWNUAOT-UHFFFAOYSA-N 221.256 1.783 0 50 BDAA OC[C@H]1COCCN1Cc1cccc(F)c1 159242773 BVOATZSBWXFPFN-LBPRGKRZSA-N 225.263 1.019 0 50 BDAA CCOC(=O)C(=O)c1cccc(OCC)c1 43504460 JPQYZRHHXBJTRU-UHFFFAOYSA-N 222.240 1.831 0 50 BDAA COC(=O)C1=C(C(=O)OC)[C@H](C)C=CC1 45072030 HKMRKYSCIMKWHV-SSDOTTSWSA-N 210.229 1.225 0 50 BDAA Cc1cc(-c2nc([C@@H]3CCOC3)no2)on1 96166729 GHEFYGOABWIPHE-SSDOTTSWSA-N 221.216 1.537 0 50 BDAA Cc1nc(N2C[C@@H](C)[C@@H](C(=O)O)C2)ccc1C#N 385470313 AHUYEZZSIHIPTA-KCJUWKMLSA-N 245.282 1.419 0 50 BDAA Cc1nnn(-c2ccc(F)cc2)c1CO 143126231 PAPVCDWYFVTHQZ-UHFFFAOYSA-N 207.208 1.207 0 50 BDAA CC(C)(C)OC(=O)CC12CC(CO)(C1)C2 238117390 XLCPGBUFZLHWOH-UHFFFAOYSA-N 212.289 1.881 0 50 BDAA CC[C@H]1C[C@H](NS(=O)(=O)C2(C)CC2)CCO1 334975608 AGMDPTLCLAYAMF-ZJUUUORDSA-N 247.360 1.416 0 50 BDAA Cc1cscc1C(=O)N[C@H](C)[C@@H](C)C(=O)O 164852751 GXLNBEPZIGUOKN-HTQZYQBOSA-N 241.312 1.896 0 50 BDAA COCC1(CNC(=O)c2cncnc2)CCC1 282555328 FCWBCOAXVAPNQJ-UHFFFAOYSA-N 235.287 1.023 0 50 BDAA CCc1ncnc(N(C)Cc2c[nH]nc2C)c1F 631323128 VZPFJZFAUVMJKO-UHFFFAOYSA-N 249.293 1.846 0 50 BDAA C[C@@H]1CCC(=O)C[C@H]1n1ccccc1=O 725359924 HNSFQEBGDOBWLG-MWLCHTKSSA-N 205.257 1.779 0 50 BDAA Cc1cnc(CN)c(Br)c1 66322852 YFMTXBJSBXJZKG-UHFFFAOYSA-N 201.067 1.611 0 50 BDAA in-vitro CCCCCCNC(=O)CCc1nc(O)n[nH]1 1875335301 AUWSFRMTYOUVBO-UHFFFAOYSA-N 240.307 1.139 0 50 BDAA Cc1noc(=O)n1Cc1ccc(Cl)nc1 1875391347 PBGIZUOQQPANAG-UHFFFAOYSA-N 225.635 1.241 0 50 BDAA C[C@@H](NCC(C)(C)O)c1ccsn1 1775991875 NNADXAVYVITOGW-SSDOTTSWSA-N 200.307 1.565 0 50 BDAA C=CC(=O)Nc1cnn(C2CCOCC2)c1 1776004635 NHGZVUNVWNFAMV-UHFFFAOYSA-N 221.260 1.359 0 50 BDAA C=CC(=O)N[C@@H](C1CCC1)[C@H]1CCCO1 1338394491 LKBPKXZYZHVRBN-PWSUYJOCSA-N 209.289 1.636 0 50 BDAA Nc1cc(Br)cc(C(=O)O)c1F 62350529 MRTOTKCKUHHOLC-UHFFFAOYSA-N 234.024 1.869 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CCn2nncc2C1 79018009 WJRDRGQJIDIENS-UHFFFAOYSA-N 224.264 1.029 0 50 BDAA in-vitro COC(=O)c1cccc(OC(F)F)n1 166838326 BJMNOUHMXFCJPB-UHFFFAOYSA-N 203.144 1.470 0 50 BDAA in-vitro CC(C)Oc1cccc(C(=O)NC2CC2)n1 168445398 JMMOZHKTIVXJEN-UHFFFAOYSA-N 220.272 1.761 0 50 BDAA CC[C@@]1(CO)CCCN1C(=O)c1cncnc1C 275910557 RNDCZMBVEWOOJH-ZDUSSCGKSA-N 249.314 1.162 0 50 BDAA COc1ccc(CCO)cc1Br 41256847 PTNPKBSTTNZLNA-UHFFFAOYSA-N 231.089 1.993 0 50 BDAA C[C@H](c1ccccn1)N1CCC(=O)NC1=O 86785531 NHIPFUQMHUBCCG-MRVPVSSYSA-N 219.244 1.085 0 50 BDAA O=C(c1cccnc1)N(C[C@H]1CCCN1)C1CC1 186537312 WGQOPIZDIROMKV-GFCCVEGCSA-N 245.326 1.438 0 50 BDAA NC(=O)CN1CCc2c1cccc2C(F)(F)F 170595229 OQCPNZDZBPVDPA-UHFFFAOYSA-N 244.216 1.553 0 50 BDAA O=C(O)[C@H]1CCC[C@H](C(=O)Nc2cccnc2)C1 111470372 SFLPMYUEMFGYJO-UWVGGRQHSA-N 248.282 1.911 0 50 BDAA O=S1(=O)Cc2c(Br)cccc2N1 709328199 WOJQVZAREJXLQZ-UHFFFAOYSA-N 248.101 1.704 0 50 BDAA Cc1cccc(C)c1NC(=O)/C=C/C(=O)O 53900 BDIUUKLMBSBKIT-VOTSOKGWSA-N 219.240 1.883 0 50 BDAA C[C@@H]1CCCCCN1C(=O)c1ccc(=O)[nH]n1 226958755 CYAWFAWKAMDIRE-SECBINFHSA-N 235.287 1.175 0 50 BDAA NCCNc1ccc(Br)cn1 12648178 CCZMVWFMHDTXQE-UHFFFAOYSA-N 216.082 1.215 0 50 BDAA in-vitro OC[C@H]1C[C@@H]2OCCN(Cc3ccccc3)[C@H]2C1 1857706643 XZGWOEDQHBVKFE-ILXRZTDVSA-N 247.338 1.658 0 50 BDAA COC[C@H](C)NC(=O)c1ccc(OC)cc1 5061056 NKRODYLMSJHIAG-VIFPVBQESA-N 223.272 1.460 0 50 BDAA O=C(O)[C@@H]1CS[C@@H](c2cc(F)ccc2F)N1 11766292 MYTWAZGPELUBSV-IUCAKERBSA-N 245.250 1.753 0 50 BDAA O=c1[nH]nc(CSCc2ccccc2F)[nH]1 16286098 PQCGHALIVQCDID-UHFFFAOYSA-N 239.275 1.671 0 50 BDAA Cc1nc(N(C)C)nc(-c2cc[nH]n2)c1C 19227065 KQUFINYXPPAKRQ-UHFFFAOYSA-N 217.276 1.550 0 50 BDAA Cc1ccccc1[C@@H](CC(=O)O)C(=O)O 16974787 OXRKFXXTOLGIMG-SECBINFHSA-N 208.213 1.638 0 50 BDAA in-vitro Cc1nnc(CN(C)CCC[C@@H]2CCCO2)o1 252480425 BZZWWUXNXXBITA-LLVKDONJSA-N 239.319 1.769 0 50 BDAA COc1ccc(C(=O)N2CCN(C)CC2)cc1C 9140089 FHNQDTFFVMRZBH-UHFFFAOYSA-N 248.326 1.391 0 50 BDAA Cc1cc(C)cc([C@@H](CO)NCc2nc[nH]n2)c1 2325772070 WADWMUSYTFFDDK-GFCCVEGCSA-N 246.314 1.245 0 50 BDAA COc1ccc2ccc(=O)oc2c1OC 58039 CHBBSMUTOCUVDW-UHFFFAOYSA-N 206.197 1.810 0 50 BDAA biogenic,in-vitro C[C@H](c1ccccc1)N1C[C@@H](C(=O)O)CC1=O 128963 CFGKWSDAMXTRHE-KOLCDFICSA-N 233.267 1.681 0 50 BDAA Cn1c(SCc2ccccc2)nc(O)cc1=O 272868 GZUFTVIJLJHADY-UHFFFAOYSA-N 248.307 1.778 0 50 BDAA CCOC(=O)c1ccc(NC(=O)COC)cc1 361861 IIKLPKRWADPDHJ-UHFFFAOYSA-N 237.255 1.448 0 50 BDAA Cc1ccc(CCSCC(=O)O)cn1 2286095 GSHQRFHHELJTRU-UHFFFAOYSA-N 211.286 1.750 0 50 BDAA CC(C)(Oc1ccc2c(c1)OCO2)C(=O)O 2557830 QYSLXFLTIMZBGK-UHFFFAOYSA-N 224.212 1.657 0 50 BDAA CC[C@@H]1COCc2nnc(-c3ccccn3)n21 2356170171 YJSBILAFRXWCPE-SECBINFHSA-N 230.271 1.821 0 50 BDAA CCNCC(=O)NCc1ccc(F)cc1 3282477 PGEZELPAXPBYCY-UHFFFAOYSA-N 210.252 1.051 0 50 BDAA in-vitro CCOC(=O)c1ccccc1N1CCOCC1 4245063 UIVDSGDHUXOYDW-UHFFFAOYSA-N 235.283 1.700 0 50 BDAA Cc1ccnc(NC(=O)CCn2cncn2)c1 8714428 KNMXETWRXOLFEO-UHFFFAOYSA-N 231.259 1.010 0 50 BDAA N[C@@H]1CC(=O)N(CCc2cccc(Cl)c2)C1 57955346 ULWJUCOTGJFUJS-LLVKDONJSA-N 238.718 1.442 0 50 BDAA O=C(OCc1ccccc1)N1C[C@H]2C[C@H]1CCN2 114860331 LCVRQYHWORJNNY-CHWSQXEVSA-N 246.310 1.759 0 50 BDAA CC[C@H]1N=C(O)N(CC[C@H]2CCCCO2)C1=O 329782163 NTNFMNGABYFDKZ-NXEZZACHSA-N 240.303 1.480 0 50 BDAA CCOC(=O)CN(C#N)c1ccc(OC)cc1 330033006 VMBFJJMESDUUGZ-UHFFFAOYSA-N 234.255 1.546 0 50 BDAA O=C(c1cc(F)ccc1O)N1CCCO1 125427318 QFYJZYVYRZJAKG-UHFFFAOYSA-N 211.192 1.309 0 50 BDAA Cc1cc2ncn(CC(N)=O)c2cc1C 10382622 SWCAUGSWPOZEHM-UHFFFAOYSA-N 203.245 1.138 0 50 BDAA CCOC(=O)Cn1nc(C(F)F)cc1C 2549401 LZXQKQQQAKGTCD-UHFFFAOYSA-N 218.203 1.692 0 50 BDAA in-vitro CCn1ncc(C(=O)n2cc(C)cn2)c1C 2778915 NMZCULOTNNXEMW-UHFFFAOYSA-N 218.260 1.405 0 50 BDAA O=C(O)Cc1ccc(O)c(OC(F)(F)F)c1 141858317 GGDDNMHLMQAEFR-UHFFFAOYSA-N 236.145 1.918 0 50 BDAA COc1ccccc1NC1=NC(C)(C)NC(=N)N1 3194663 FGYZNLXWFDNKDG-UHFFFAOYSA-N 247.302 1.327 0 50 BDAA CN(CC(=O)O)[C@H]1CCCN(c2ccccc2)C1 237183686 XSZRUVFVRCIOJO-ZDUSSCGKSA-N 248.326 1.672 0 50 BDAA CC(=O)C[C@H](C)NC(=O)c1oc(C)cc1C 128962453 NZLVRBRDPRQSHR-QMMMGPOBSA-N 223.272 1.994 0 50 BDAA O=C(N1CCSCC1)N1CC(CF)C1 335246316 JIUJXDZHLNTDCT-UHFFFAOYSA-N 218.297 1.057 0 50 BDAA CCOC(=O)c1ccc2oc(N)nc2c1 39086959 ZQLXLYJXDKFLLB-UHFFFAOYSA-N 206.201 1.587 0 50 BDAA CN(C)C(=S)Nc1cccc(C(=O)O)c1 197316406 YEANDQORZFFKJJ-UHFFFAOYSA-N 224.285 1.643 0 50 BDAA O=C(CCc1cnccn1)N[C@H]1C=CCC1 855433867 UBOOZNDZQGTCKA-JTQLQIEISA-N 217.272 1.244 0 50 BDAA CCc1ccc(C(=O)N[C@H]2CCCN(CC)C2)[nH]1 223167334 BJWFYFDFGDFCDS-LBPRGKRZSA-N 249.358 1.791 0 50 BDAA c1n[nH]cc1CCCc1nc([C@H]2CCOC2)no1 96148964 OBLWIYBQSXBESN-JTQLQIEISA-N 248.286 1.472 0 50 BDAA C/C=C/Cc1nc(C2CCOCC2)n[nH]1 97480325 BFYGKHPAGSOYEN-NSCUHMNNSA-N 207.277 1.817 0 50 BDAA C=C=CCNC(=O)c1nnc(C(C)(C)C)o1 585137030 DYXDCTPTDZNSAX-UHFFFAOYSA-N 221.260 1.438 0 50 BDAA COc1c(F)cc(NC(=O)CCCO)cc1F 1875317186 QOBUNQGIDLYOJY-UHFFFAOYSA-N 245.225 1.684 0 50 BDAA COc1ncc(CN(C)Cc2c[nH]nc2C)cn1 952967094 ZHICDDRBVFALPO-UHFFFAOYSA-N 247.302 1.149 0 50 BDAA CCc1ncc(CN[C@@]23CCC[C@@H]2NCC3)o1 1775962360 HNAFMLDJWAZTNV-WCQYABFASA-N 235.331 1.611 0 50 BDAA C[C@H]1C[C@@H](N)CCN1C(=O)OC(C)(C)C 44682154 OGIPSHDJYIEDKG-IUCAKERBSA-N 214.309 1.733 0 50 BDAA in-vitro CN(C[C@@H](O)C(C)(C)C)C[C@@H](O)C(C)(C)C 1772718191 XGPJBZQMURAYDH-GHMZBOCLSA-N 231.380 1.732 0 50 BDAA C[C@H]1CN(c2nnc(C3CC3)o2)C[C@@H](C)O1 170087323 UGEXBMXJIYNZRQ-OCAPTIKFSA-N 223.276 1.561 0 50 BDAA CC1(C)CNC(=O)[C@@H]1NC1CCCCC1 585116987 OLRWNHPOYCMBCP-JTQLQIEISA-N 210.321 1.433 0 50 BDAA O=C(O)C[C@H](O)c1nc2ccccc2[nH]1 99554 JXNVLFRNSKOUIE-QMMMGPOBSA-N 206.201 1.071 0 50 BDAA in-vitro Cc1ccccc1CCC(=O)NC1(C(=O)O)CC1 203657180 DDDIYUKVZFHQFR-UHFFFAOYSA-N 247.294 1.661 0 50 BDAA CC(C)(C)OC(=O)N1[C@H]2CC[C@H]1[C@H](F)[C@H](O)C2 101739631 PNYPYVVSZDGBSI-QEYWKRMJSA-N 245.294 1.857 0 50 BDAA in-vitro Cc1[nH]nc(C(=O)NC2CC(C)(F)C2)c1C 334846183 MWZNLGIZLBZHEF-UHFFFAOYSA-N 225.267 1.647 0 50 BDAA CC(C)OC(=O)N[C@H](C(=O)O)C(C)C 34434787 BOEQBJGCRDSQAI-ZETCQYMHSA-N 203.238 1.230 0 50 BDAA in-vitro Cc1c[nH]c(CN(C)C(=O)CCc2ccco2)n1 20453426 VTIUPRZRSYWGCV-UHFFFAOYSA-N 247.298 1.902 0 50 BDAA O=C1COc2cc(Br)cnc2N1 34769916 ATRMUPKQFDRURR-UHFFFAOYSA-N 229.033 1.175 0 50 BDAA in-vitro c1ccc2c(c1)C[C@@H](CN1C[C@@H]3C[C@H]1CN3)O2 1875269468 BQHNBANYTMBMQN-AVGNSLFASA-N 230.311 1.036 0 50 BDAA CC1(C)C[C@H](O)CN1c1cnc2ccccc2n1 1875287324 FDTSXBWWCXSNBI-JTQLQIEISA-N 243.310 1.979 0 50 BDAA Cc1ncc(Cn2cnc3onc(C)c3c2=O)o1 917909661 RBQJTFLLLLJHFJ-UHFFFAOYSA-N 246.226 1.038 0 50 BDAA Fc1ccc(-n2ncnc2[C@@H]2CCNC2)cc1 216676551 JGPWNCVPSJZDFR-SECBINFHSA-N 232.262 1.483 0 50 BDAA Cc1[nH]nc2c1CN(C(=O)C1CC=CC1)CC2 584887104 GIKBNSFEEYAHJB-UHFFFAOYSA-N 231.299 1.569 0 50 BDAA Cc1cnn(C)c1-c1cc(N)cc2c1OCO2 2325773388 RWKHMYZBTRROBH-UHFFFAOYSA-N 231.255 1.706 0 50 BDAA O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)CN1 37835 FSNCEEGOMTYXKY-JTQLQIEISA-N 216.240 1.267 0 50 BDAA endogenous,in-man Cc1ccc(CN2CCCNC2=O)cc1 215798 XAKRTOIHMJCULO-UHFFFAOYSA-N 204.273 1.910 0 50 BDAA C1=Cc2cccc(OC[C@H]3CNCCO3)c2C1 900543 MADRVGBADLFHMO-GFCCVEGCSA-N 231.295 1.623 0 50 BDAA world C=CC(=O)N1CCOC[C@H](C2CCC2)C1 863970845 WHZXQMRPHCYVCL-LLVKDONJSA-N 209.289 1.448 0 50 BDAA N=C1N=C(N)[C@H](Cc2ccccc2)S1 4170571 BYKXWTFJGRQKAB-QMMMGPOBSA-N 205.286 1.636 0 50 BDAA CC(C)(C)C(=O)NC(=S)Nc1cccnc1 4842304 SLKTWUAWOGJKRL-UHFFFAOYSA-N 237.328 1.941 0 50 BDAA CC1(C)CN(c2cc(F)ncn2)CCS1 135215898 GSNKCGCGOBJALL-UHFFFAOYSA-N 227.308 1.948 0 50 BDAA COCCNC(=O)[C@@H](C)Oc1ccc(C)cc1 6845651 RYQJLUMLSXLQQL-LLVKDONJSA-N 237.299 1.525 0 50 BDAA COc1ccc(CN2CCN(C)CC2)cc1O 22586439 CBNLHQAWDJJXOW-UHFFFAOYSA-N 236.315 1.148 0 50 BDAA C[C@@H]1SCCN(CCCC(=O)O)[C@H]1C 118534049 HZKIEGBFAXRMKI-IUCAKERBSA-N 217.334 1.677 0 50 BDAA Cc1nccnc1-c1cccc2c1O[C@@H](CN)C2 67726585 KXEVSUYEKWVKPW-LLVKDONJSA-N 241.294 1.714 0 50 BDAA CC1(C)NCCc2nc(Br)[nH]c21 306899177 ZMFASFHSRDUEEN-UHFFFAOYSA-N 230.109 1.553 0 50 BDAA CCc1noc(C)c1NC(=O)C[C@@H]1CCCN1 125478515 GGRSCHSGZFXVQP-VIFPVBQESA-N 237.303 1.626 0 50 BDAA O=C1c2cccnc2CN1C[C@@H]1CCCO1 65399217 KXXQRERUQLOKOI-VIFPVBQESA-N 218.256 1.216 0 50 BDAA CCN1CCC[C@@H]1CNCc1ccco1 32496993 NJRQALNDVRORSR-LLVKDONJSA-N 208.305 1.854 0 50 BDAA Cc1cc(C(=O)N2CCO[C@H](CF)C2)co1 335212706 DMWYRHFSJCJMEX-SNVBAGLBSA-N 227.235 1.399 0 50 BDAA CCOC(=O)[C@@H](C(=O)N(C)C)c1ccccc1 71774255 LOGZUWHEHZSZNA-LLVKDONJSA-N 235.283 1.422 0 50 BDAA O=C(O)CN1CCO[C@H](CCc2ccccc2)C1 71763466 HFBGBKLGLNEURJ-CYBMUJFWSA-N 249.310 1.405 0 50 BDAA C[C@H](NC(=O)Cn1ccc2ccccc21)C(=O)O 36369994 VCIJMXANKNMVSH-VIFPVBQESA-N 246.266 1.231 0 50 BDAA biogenic COC(=O)C1(c2ccccc2)CCNCC1 33607432 KUISDPUHRPZRFF-UHFFFAOYSA-N 219.284 1.481 0 50 BDAA CC1(C)CN(c2ccc(F)cn2)C[C@@H]1O 287724460 LIOPPLILHVSTMW-VIFPVBQESA-N 210.252 1.428 0 50 BDAA O=C(NCCc1ccccc1)NC[C@H]1CCCN1 426690540 GIMVOUMUPUXWDP-CYBMUJFWSA-N 247.342 1.280 0 50 BDAA O=C(C[C@H]1CCCOC1)NCCc1ccncc1 426503622 WEILNMZYRMTXQB-CYBMUJFWSA-N 248.326 1.557 0 50 BDAA O=C1CC[C@H](c2ccc(C(=O)O)cc2)N1 238652806 LAFPNIUVRIVWTD-SECBINFHSA-N 205.213 1.336 0 50 BDAA O=C(NCC1CC1)c1nnc(-c2ccncc2)o1 1875258159 HSNKZUKBXSRJNL-UHFFFAOYSA-N 244.254 1.271 0 50 BDAA CC[C@@H](Cn1ccnc1)NCc1ccccn1 952985279 ANIMSMKOMNHZJR-LBPRGKRZSA-N 230.315 1.847 0 50 BDAA O=c1cccnn1Cc1ccc(CF)cc1 783087695 WOZVNKMKAQRTQS-UHFFFAOYSA-N 218.231 1.761 0 50 BDAA C=CC(=O)N1CCC[C@H](c2noc(C)n2)C1 888102103 AUSSONBMFZKOHC-VIFPVBQESA-N 221.260 1.270 0 50 BDAA Cc1nc(C(=O)O)c(Br)o1 40448507 DYSCBFBGIQPIAS-UHFFFAOYSA-N 205.995 1.444 0 50 BDAA in-vitro COC(=O)[C@H]1CCN(C(=O)C2CC2)C[C@@H]1C 170610027 QUZUYVMFCKBICX-WPRPVWTQSA-N 225.288 1.054 0 50 BDAA CC(C)N1CCN(c2cccc([C@H](C)O)n2)CC1 585133174 YQHVWULPUBRUIN-LBPRGKRZSA-N 249.358 1.665 0 50 BDAA Cc1c(NC(=O)c2c[nH]cc2C2CC2)nnn1C 640408708 IAINOJMVBWHEPF-UHFFFAOYSA-N 245.286 1.581 0 50 BDAA Cc1cnc(NCc2nocc2C)nc1 708274307 LVTHVHVXHBGANH-UHFFFAOYSA-N 204.233 1.694 0 50 BDAA C[C@@H](N[C@@H]1CCCC[C@H]1O)c1ccnn1C 193306857 VYPDBUQJTCGOHN-CKYFFXLPSA-N 223.320 1.374 0 50 BDAA C[C@H](NC(=O)[C@@H]1CCCN1C1CC1)c1ccc[nH]1 787476477 SWYKQWJHMAYBFL-GWCFXTLKSA-N 247.342 1.819 0 50 BDAA O=C1Nc2ccccc2/C1=C/NN1CCCCC1 432387 BEWNRBXALIZFHN-BENRWUELSA-N 243.310 1.970 0 50 BDAA CCO[C@@H]1C[C@@H](N(C)C(=O)CN)C1(CC)CC 121858783 QCKOSMDSLSCDIY-GHMZBOCLSA-N 242.363 1.387 0 50 BDAA C=CC(=O)N(C)Cc1c(C)nn(C)c1Cl 1616035124 MEQYVUHJVMXXGZ-UHFFFAOYSA-N 227.695 1.526 0 50 BDAA C[C@@H]1CCCC[C@H]1OCC(=O)N1CC[C@H](N)C1 132690296 KYNCUGOBBODYQY-GRYCIOLGSA-N 240.347 1.141 0 50 BDAA CCC(=O)Nc1ccccc1N1CCN(C)CC1 5069263 CAISINLRBNRGLU-UHFFFAOYSA-N 247.342 1.787 0 50 BDAA CC(C)N1CCC(NC(=O)C2CCC2)CC1 12382489 PANBFPCBMNTZDW-UHFFFAOYSA-N 224.348 1.776 0 50 BDAA CN(C)/C=C1\N=C(c2cccc(F)c2)OC1=O 12341241 CKPKKEKYQPUTKM-YFHOEESVSA-N 234.230 1.532 0 50 BDAA COc1ccccc1C1N(C)CCN1C 19325691 DTAJDRLUKOKLPI-UHFFFAOYSA-N 206.289 1.571 0 50 BDAA O=Cc1cc2ccccc2n1CCC(=O)O 168051774 XJWRORSJFWYSEF-UHFFFAOYSA-N 217.224 1.929 0 50 BDAA CC(C)(C)OC(=O)NC[C@@H]1CCCCN1 4202418 DIRUVVRMWMDZAE-VIFPVBQESA-N 214.309 1.653 0 50 BDAA in-vitro Cc1cc(C)n2nc(C)c(C(=O)O)c2n1 36379529 XEUGZQWIQWRVSX-UHFFFAOYSA-N 205.217 1.353 0 50 BDAA in-vitro C=CC(=O)N1CCC(Cn2cccn2)CC1 848979597 ZIYVLSHQICCMTI-UHFFFAOYSA-N 219.288 1.308 0 50 BDAA CNc1ccccc1CN[C@@H]1CCCCNC1=O 902056668 CIMFYCUWMSSECP-CYBMUJFWSA-N 247.342 1.487 0 50 BDAA C[C@@H](CCC1CCCC1)NC(=O)CCN 225464909 LSPXPTMTUVMHJW-JTQLQIEISA-N 212.337 1.810 0 50 BDAA C[C@@H]1CCN(C(=O)[C@H](N)c2ccccc2)[C@@H]1C 237374099 FXJSYDRITUJHMZ-NQBHXWOUSA-N 232.327 1.943 0 50 BDAA Cc1nnc(CN2CCC=C(F)C2)s1 272584676 WRJUIVWNZADJJL-UHFFFAOYSA-N 213.281 1.906 0 50 BDAA CNCc1nnc(N2CCC3(CCCC3)C2)o1 310303982 PXKOWPWPYAAUPL-UHFFFAOYSA-N 236.319 1.560 0 50 BDAA CN1CCN(C(=O)[C@@H]2CCC[C@H](F)C2)CC1 335560378 CBMLTOWRQHJJRJ-MNOVXSKESA-N 228.311 1.289 0 50 BDAA O=C(c1n[nH]c(C2CC2)c1F)N1CCCC1 2325766174 QTPVTUQNRAWAHZ-UHFFFAOYSA-N 223.251 1.662 0 50 BDAA O=C(OCc1ccccc1)N1CC[C@H](O)[C@@H]2C[C@@H]21 584624930 NTJMTKNNINIVGA-AGIUHOORSA-N 247.294 1.778 0 50 BDAA C[C@@H]1c2ccccc2CN1CC1=NCCN1 24559 SGOFAUSEYBZKDQ-SNVBAGLBSA-N 215.300 1.565 0 50 BDAA in-vivo O=C(COc1ccccc1)N[C@@H]1CCCC[C@@H]1O 405615 JLPDDWKMSJOYCH-OLZOCXBDSA-N 249.310 1.485 0 50 BDAA CC(=O)N(CCN(C)C)Cc1ccccc1 394126 MGMYXQNEGIXEDV-UHFFFAOYSA-N 220.316 1.597 0 50 BDAA CN(C)CCCOC(=O)c1cccs1 1798487 YHTCAUSLOMKNKJ-UHFFFAOYSA-N 213.302 1.857 0 50 BDAA O=C(O)c1nc2ccccn2c1Br 2578042 UHBDEEITGHGHKK-UHFFFAOYSA-N 241.044 1.795 0 50 BDAA CC(C)Oc1nccn2c(-c3cn[nH]c3)cnc12 2356160043 ANHYCJAKZFQOPR-UHFFFAOYSA-N 243.270 1.907 0 50 BDAA COc1cccc(NC(=O)c2nc[nH]n2)c1 4282069 MYAFXPWGZXQJAN-UHFFFAOYSA-N 218.216 1.066 0 50 BDAA O=C(O)[C@H](O)c1ccc(Br)cc1F 4241752 FAMRTHHQYMFCBD-SSDOTTSWSA-N 249.035 1.706 0 50 BDAA O=C(O)CCNC(=O)Nc1cccc(Cl)c1 4343620 NPKDBJRQVVIXEV-UHFFFAOYSA-N 242.662 1.936 0 50 BDAA CCSc1ccccc1C(=O)NCCO 6697191 PTDJLURNCBYTHW-UHFFFAOYSA-N 225.313 1.521 0 50 BDAA Cc1ccccc1-c1noc(CC(=O)O)n1 20269086 SXPSXXNJEMDXLS-UHFFFAOYSA-N 218.212 1.672 0 50 BDAA COC(=O)CCn1cc(Br)c(C)n1 2537643 JDPVPDZDKVGJNY-UHFFFAOYSA-N 247.092 1.517 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@H](N)C[C@@H]1CF 66351311 QJBVSYYFYCEZGQ-JGVFFNPUSA-N 218.272 1.293 0 50 BDAA O=C(O)C1(n2cc(Br)cn2)CC1 307499329 LHKYHZMGLXYIEV-UHFFFAOYSA-N 231.049 1.219 0 50 BDAA C[C@@H]1CC[C@H](CNC(=O)C2(C(=O)O)CCC2)C1 230501501 DJFXOXVELOVDRK-ZJUUUORDSA-N 239.315 1.794 0 50 BDAA Cc1ccc(F)c(CN2C(=O)CCC2=O)c1 334655645 WUHJRUJLPDYPDD-UHFFFAOYSA-N 221.231 1.783 0 50 BDAA Cc1no[n+]([O-])c1COc1ccccc1C=O 22146186 MCRQNRWOBHOFPL-UHFFFAOYSA-N 234.211 1.008 0 50 BDAA O=C(Cc1ccc(F)cc1)Nc1ncccn1 339760 PCKUPBOVCMDAGT-UHFFFAOYSA-N 231.230 1.797 0 50 BDAA CN1CN(Cc2ccccc2)CNC1=S 12416792 ZCWUTAVQUQXMSB-UHFFFAOYSA-N 221.329 1.224 0 50 BDAA CNc1ccccc1C(=O)Cc1cccc[n+]1[O-] 39208408 SKYFINPSVQBCDR-UHFFFAOYSA-N 242.278 1.787 0 50 BDAA Cc1ccncc1C(=O)N1CCC[C@H]1CF 335978272 KITGWASLNXHYSY-JTQLQIEISA-N 222.263 1.964 0 50 BDAA C[C@H]1CN(C(=O)/C=C/c2ccccn2)C[C@H](C)N1 153469902 SOZVITYTAFQRKW-KZQRZKTQSA-N 245.326 1.304 0 50 BDAA CCN(CC)C(=O)COc1nccc(C)n1 72442330 BWLSZKOMBPXZOS-UHFFFAOYSA-N 223.276 1.032 0 50 BDAA COC(=O)Cc1ccc(Br)cc1O 138988469 XBOMCEKGANOYMU-UHFFFAOYSA-N 245.072 1.870 0 50 BDAA C[C@@]1(C(=O)N2CCc3nocc3C2)CCCO1 426490597 MLMCZSSDDNSQAY-LBPRGKRZSA-N 236.271 1.128 0 50 BDAA Cc1nccnc1N1CCc2ccnc(O)c2C1 290879086 BSFZYNSIRZBTPB-UHFFFAOYSA-N 242.282 1.448 0 50 BDAA O=C(c1ccccc1)N1CCC2(CC1)CNC2 91691632 MZHXMHJHBLCHFK-UHFFFAOYSA-N 230.311 1.512 0 50 BDAA O=C(C[C@@H]1C=CCC1)N1CCO[C@@H](CF)C1 335213262 HHXOUFYDIQDSTC-MNOVXSKESA-N 227.279 1.540 0 50 BDAA COC(=O)C1(OCCCN(C)C)CCCCC1 96026681 QZMKVJIAEYWQHS-UHFFFAOYSA-N 243.347 1.831 0 50 BDAA CNCCN(C)C[C@H]1CCOc2ccccc2C1 95523863 YFGWSZVFHYJSDP-ZDUSSCGKSA-N 248.370 1.779 0 50 BDAA CC(C)(C)OC(=O)N1CCC2(CC1)OC[C@H]2N 261508378 RUISZMJRDRIHBV-SECBINFHSA-N 242.319 1.114 0 50 BDAA CCCNC(=O)NCC1(N)CCC(F)(F)CC1 725255273 YERAMFVQGYVOQH-UHFFFAOYSA-N 249.305 1.602 0 50 BDAA O=C1OC2(CCC2)[C@H](C(=O)O)c2ccccc21 584880061 LSIJUKOWOFCARU-JTQLQIEISA-N 232.235 1.948 0 50 BDAA COc1ncc(-c2cnc(C(=O)O)nc2)cc1C 675070027 ONPYEGMKQPPBOJ-UHFFFAOYSA-N 245.238 1.554 0 50 BDAA C[C@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1O 66354199 PSDMSGJMWVMEMV-DTWKUNHWSA-N 215.293 1.624 0 50 BDAA in-vitro CCn1cnc(/C=C/c2nc(C)cc(O)n2)c1 899372878 YKMHDDHDNFYPCW-SNAWJCMRSA-N 230.271 1.877 0 50 BDAA CC(C)Cn1cc(CNc2ncccn2)cn1 187915301 UEQLXIXKKOEFNS-UHFFFAOYSA-N 231.303 1.941 0 50 BDAA Cc1cccc(-n2cc(C[C@@H](C)O)nn2)c1F 709269422 YSVMAQOCBGEOTB-SECBINFHSA-N 235.262 1.638 0 50 BDAA COCCn1cc(CN[C@@]23CCC[C@@H]2C3)cn1 657551548 OXPMVJUVHKQVLQ-CHWSQXEVSA-N 235.331 1.562 0 50 BDAA COCCCOC(=O)Cc1cccnc1 584906954 HAGJYAIZJMLIBG-UHFFFAOYSA-N 209.245 1.204 0 50 BDAA CCSc1nnc2nc(C)cc(C)n12 114742 YXHALVBJWNUMJN-UHFFFAOYSA-N 208.290 1.853 0 50 BDAA CCOC(=O)c1ncn(Cc2ccccc2)c1N 158131 CJCXZTWYOFENDL-UHFFFAOYSA-N 245.282 1.690 0 50 BDAA in-vitro O=C(O)[C@@H]1CC(=O)N(c2ccccc2Cl)C1 198035 ACCRKQWGKXZJPM-SSDOTTSWSA-N 239.658 1.778 0 50 BDAA in-vitro Cc1cc(CC(=O)N[C@H]2CCO[C@@H](C)C2)no1 408078088 AOYFQNCJRSFINQ-WPRPVWTQSA-N 238.287 1.209 0 50 BDAA CCN(CC)CCC(=O)NC[C@H]1CCCOC1 408523450 RRMHRGLPBFTSFG-GFCCVEGCSA-N 242.363 1.261 0 50 BDAA COc1cccc(OCCn2nnnc2C)c1 119735517 WDZGOVDOJXOYOI-UHFFFAOYSA-N 234.259 1.069 0 50 BDAA N=c1ccccn1Cn1nnc2ccccc21 725273995 PXZMIGGOZSPCSV-UHFFFAOYSA-N 225.255 1.218 0 50 BDAA CCO[C@H]1C[C@@H](N(C)C(=O)C2(N)CC2)C1(C)C 236965449 ABGGKUGGXJRVSF-ZJUUUORDSA-N 240.347 1.140 0 50 BDAA Cc1c(NC(=O)NC[C@@H]2CC=CCC2)nnn1C 333488147 CDRLWZMDURTMAI-SNVBAGLBSA-N 249.318 1.601 0 50 BDAA C[C@H]1CC2(CCC2)CN1C(=O)[C@@](C)(O)C1CC1 334395568 BUGGTFRYNXGGON-GWCFXTLKSA-N 237.343 1.939 0 50 BDAA CC1([C@@H](O)CNc2ncc(Cl)c(O)n2)CC1 1875294342 FMAURKYZUGVFOE-ZETCQYMHSA-N 243.694 1.409 0 50 BDAA CCOC(=O)[C@H](C)CNCc1ccccc1 34088199 CRLWGPSWMIFWRM-LLVKDONJSA-N 221.300 1.975 0 50 BDAA in-vitro c1cc2sccc2c(N2CCNCC2)n1 15443139 RVGRTFBJOXMFAX-UHFFFAOYSA-N 219.313 1.706 0 50 BDAA in-vivo C[C@@H]1[C@H](C(=O)O)C[C@@H](C(=O)O)C1(C)C 16134055 VWSICSGXUBUSMN-QYNIQEEDSA-N 200.234 1.454 0 50 BDAA COc1ccc(C=O)cc1Cn1cncn1 19087940 FODIKHACWIKOKR-UHFFFAOYSA-N 217.228 1.148 0 50 BDAA CNCCc1ccccc1CC1CCNCC1 1791385 OUNQPNDQBGAGSI-UHFFFAOYSA-N 232.371 1.991 0 50 BDAA in-vitro O=C1CCC[C@@H]2[C@@H]3CCCN4CCC[C@@H](CN12)[C@H]34 4196454 ZSBXGIUJOOQZMP-RMRHIDDWSA-N 248.370 1.872 0 50 BDAA biogenic CC(=O)N1CCc2cc(C(=O)O)ccc21 4717133 KRXHHESVJTVORG-UHFFFAOYSA-N 205.213 1.294 0 50 BDAA in-vitro C[C@@H]1CCC[C@@H](C(=O)N(CC(=O)O)C2CC2)C1 237571968 ASEOQNVPPKXIDV-NXEZZACHSA-N 239.315 1.888 0 50 BDAA Cc1c[nH]cc1C(=O)N[C@H](C(=O)O)C(C)C 261567600 FAUPFYJYCACTPS-VIFPVBQESA-N 224.260 1.162 0 50 BDAA CC(C)n1ccc(C(=O)N[C@H](C)c2cn[nH]c2)n1 270259832 QHPDBVSHOUJULP-SECBINFHSA-N 247.302 1.678 0 50 BDAA Cc1cc(CNC(=O)c2c(O)cccc2F)n[nH]1 681276767 YZOVEAIHAQXWNE-UHFFFAOYSA-N 249.245 1.493 0 50 BDAA Cc1nc(N(C)C)ncc1-c1cc[nH]n1 2325773046 LRXCOFQIMWYEQF-UHFFFAOYSA-N 203.249 1.241 0 50 BDAA COCCOCCN1CC[C@@H](O)CC(C)(C)C1 395413532 WQFFTCCDXCXYQZ-GFCCVEGCSA-N 245.363 1.132 0 50 BDAA CCc1ccnc(NC(=O)Cc2cc[nH]n2)c1 2100555096 LUMCIBMBOCNFBP-UHFFFAOYSA-N 230.271 1.548 0 50 BDAA O=C(O)[C@H](c1ccc(F)cc1)n1cccn1 2325712082 GJMGDSCFGSJSNX-JTQLQIEISA-N 220.203 1.696 0 50 BDAA COC(=O)[C@@H]1CN(Cc2ccccc2)CCC1=O 56561 PHTILULPLFUXPS-GFCCVEGCSA-N 247.294 1.251 0 50 BDAA in-vitro Cc1cc(C)cc(N2C[C@@H](C(=O)O)CC2=O)c1 112610 ZVYUEYJQRCOJDI-JTQLQIEISA-N 233.267 1.741 0 50 BDAA CC(C)N1CCN(C(=O)c2ccccc2)CC1 115771 AZEPXDCTEPCQBU-UHFFFAOYSA-N 232.327 1.853 0 50 BDAA CC(C)CN1C(=O)c2ccc(C(=O)O)cc2C1=O 149794 AAOFNSJIPAZHQD-UHFFFAOYSA-N 247.250 1.637 0 50 BDAA NC(=O)CSc1ncnc2ccccc12 177355 YBBDLXHTULZSSC-UHFFFAOYSA-N 219.269 1.207 0 50 BDAA CN(C)c1c(Cl)cnn(-c2ccccc2)c1=O 271580 IKILKRPXZDSFRI-UHFFFAOYSA-N 249.701 1.952 0 50 BDAA N=C(N)c1ccc(I)cc1 1439378 YSNMPZJKYJCQAJ-UHFFFAOYSA-N 246.051 1.575 0 50 BDAA in-vitro CC(C)CC(=O)NC[C@H](C)NC(=O)CC(C)C 2767132 VFAKRNCNPQGADN-NSHDSACASA-N 242.363 1.700 0 50 BDAA CCOc1ccccc1CNn1cnnc1 2836968 URKJCMBTMMYGNH-UHFFFAOYSA-N 218.260 1.421 0 50 BDAA Cc1n[nH]cc1-c1nc(C(F)(F)F)n(C)n1 2356162600 GQJUGOGUNOTQKX-UHFFFAOYSA-N 231.181 1.532 0 50 BDAA NC1CCN(C(=O)c2ccc(F)cc2)CC1 4312870 MPONFFBWRHIMGB-UHFFFAOYSA-N 222.263 1.389 0 50 BDAA CCCCSc1nnc2nc(O)cc(N)n12 8828747 GIOPXQSBOZELRJ-UHFFFAOYSA-N 239.304 1.304 0 50 BDAA CC(C)(C)c1cccc(S(N)(=O)=O)c1 67794529 JACGHULSRUWRBD-UHFFFAOYSA-N 213.302 1.632 0 50 BDAA Cc1cncc(NC(=O)[C@H](C)C(=O)O)c1 232081896 YUKVIWFZEAMBON-ZETCQYMHSA-N 208.217 1.049 0 50 BDAA COC(=O)[C@@]12CC=CC[C@]1(C(=O)OC)CC2 39206116 GQRVVPVOZLEYHL-TXEJJXNPSA-N 224.256 1.449 0 50 BDAA COC(=O)/C=C1/Oc2cc(C)ccc2NC1=O 64864477 YUAWXEZUJCVNFX-UXBLZVDNSA-N 233.223 1.383 0 50 BDAA CC[C@H]1CN(c2nccc(N)n2)CC[C@@]1(C)O 67648871 NCNZKLBIPCKLIC-JOYOIKCWSA-N 236.319 1.046 0 50 BDAA CC(C)(C)OC(=O)N[C@@H]1C[C@]12CCNC2 39093696 MWTHZUMWDMOWQO-KCJUWKMLSA-N 212.293 1.263 0 50 BDAA in-vitro NS(=O)(=O)c1cc(F)c(F)cc1Cl 2576770 ISRYVAGBSSDMAR-UHFFFAOYSA-N 227.619 1.266 0 50 BDAA biogenic,in-vitro Cc1nn(C)cc1C(=O)N1CCC[C@@H](C)C1 2779606 KZYZFAZJJWWPBP-SECBINFHSA-N 221.304 1.601 0 50 BDAA CN(C)c1nc(C(F)(F)F)cc(=O)o1 3118916 KGFYBSLNHAYQLY-UHFFFAOYSA-N 208.139 1.120 0 50 BDAA in-vitro COCCS(=O)(=O)c1ccccc1 34278334 LBTVXSNEORCFEL-UHFFFAOYSA-N 200.259 1.107 0 50 BDAA COC(=O)c1cccc(NC(=O)/C=C\C(=O)O)c1 31817134 QVWDLGPTFFENHU-WAYWQWQTSA-N 249.222 1.053 0 50 BDAA O=C(N[C@@H]1CC(=O)N2CCCC[C@H]12)c1ccco1 334595438 JTAFAPCFNPAQEB-NXEZZACHSA-N 248.282 1.163 0 50 BDAA CN1CC[C@@H](c2nc(-c3ccoc3)no2)CC1=O 334779604 RFCHINIRJIUSPP-MRVPVSSYSA-N 247.254 1.665 0 50 BDAA COC(=O)C(C(=O)OC)c1ccsc1 39239642 NAWKBJDDFVZPNQ-UHFFFAOYSA-N 214.242 1.178 0 50 BDAA O=P1(O)OCC2(CO1)C[C@@H]1C=C[C@H]2C1 86012866 KFMPMTRRWRSWAY-SFYZADRCSA-N 216.173 1.716 0 50 BDAA COC(=O)[C@H](O)c1cc(F)c(F)cc1F 140330609 ZZIJVZDNCUJEOG-MRVPVSSYSA-N 220.146 1.310 0 50 BDAA N[C@H]1CC[C@@H](NCc2ccncc2)CC1 238689481 CWZZKRJIYPRLLO-HAQNSBGRSA-N 205.305 1.441 0 50 BDAA COC(=O)c1ccccc1CSc1ncn[nH]1 96463120 VUWBTBGHIUIIKO-UHFFFAOYSA-N 249.295 1.884 0 50 BDAA CC(C)[C@@H]1CN(c2nccs2)C[C@H]1C(=O)O 92002449 KUPGNVCROBUVPI-DTWKUNHWSA-N 240.328 1.936 0 50 BDAA CCCCCC(=O)SCCNC(C)=O 238250431 CLXANLRTZKFSIQ-UHFFFAOYSA-N 217.334 1.963 0 50 BDAA NC(=O)N[C@H]1CCCOc2c(F)cccc21 182135279 NJUHOVRYXGGZPB-VIFPVBQESA-N 224.235 1.708 0 50 BDAA CC1(C)[C@H](NC(=O)NCC2CC2)[C@@H]2CCO[C@H]21 246995938 PSNJOCSPZNJEQG-HBNTYKKESA-N 238.331 1.509 0 50 BDAA CC(=O)O[C@@H]1[C@H]2[C@H]3S[C@H]4[C@H]1[C@H]1[C@H]2CC[C@H]3[C@@H]14 253494240 WUYWDGFGKXAKCS-QWYIDWPXSA-N 236.336 1.934 0 50 BDAA CCNC(=O)c1ccnc(-c2cnn(C)c2)c1 534650524 NECLIYIVXOPHCJ-UHFFFAOYSA-N 230.271 1.232 0 50 BDAA Cc1ccc([C@H](N)c2ocnc2C(=O)O)cc1 616573384 MOWZGTMPCRSTEU-VIFPVBQESA-N 232.239 1.729 0 50 BDAA c1c[nH]c(-c2nccn2C[C@H]2CCCO2)n1 1940195403 ARTIBRPXGPGTIR-SECBINFHSA-N 218.260 1.452 0 50 BDAA Cn1cnc(CNCc2cc(F)cc(F)c2)c1 725263761 GMIUXIBXJVJGNL-UHFFFAOYSA-N 237.253 1.988 0 50 BDAA CC(C)c1nn(C)cc1-c1cnc(C(=O)O)nc1 675070103 PJRJMQLDCXQCBY-UHFFFAOYSA-N 246.270 1.699 0 50 BDAA O=C(O)c1nc2cccc(C(F)(F)F)n2n1 953111066 HSTGOYTZJAHMLL-UHFFFAOYSA-N 231.133 1.446 0 50 BDAA COC(=O)c1cc(Cl)cn2ccnc12 72232722 LLUZMHIRKMOZMG-UHFFFAOYSA-N 210.620 1.774 0 50 BDAA in-vitro Cc1cccc([C@H](O)CN[C@H]2C[C@@](C)(O)C2)c1 1335432479 SATOTXFFMCMEGO-MCIONIFRSA-N 235.327 1.531 0 50 BDAA CC(C)(C)OC(=O)N1CC(O)(C2CC2)C1 84375461 BEQDEDUMJIZSHF-UHFFFAOYSA-N 213.277 1.378 0 50 BDAA in-vitro O=Cc1ccc(OCC(F)(F)F)nc1 40448948 XKOBNYABZGUMQN-UHFFFAOYSA-N 205.135 1.835 0 50 BDAA in-vitro Cc1ccnc(N[C@@H]2CCCC[C@H]2CO)n1 225272198 XHWQMDACEFYAQO-WDEREUQCSA-N 221.304 1.748 0 50 BDAA COCCn1c(SC[C@@H](C)O)nc(C)c1C 170617578 ORRVPZWXHVAEKE-MRVPVSSYSA-N 244.360 1.619 0 50 BDAA C=CC(=O)N[C@H](C1CC1)[C@H]1CCCOC1 723752957 SKQPBMQTQMSJEX-CMPLNLGQSA-N 209.289 1.494 0 50 BDAA c1cc2n(n1)CCN(CCCN1CCCCC1)C2 585122517 TVPSNDVSEOREIO-UHFFFAOYSA-N 248.374 1.575 0 50 BDAA COC(=O)c1sc(N)c(C(=O)OC)c1C 495768 JNLHLSOENLVUIJ-UHFFFAOYSA-N 229.257 1.212 0 50 BDAA in-vitro CCOC(=O)CNC(=O)Cc1ccc(C)cc1 2833125 WHAOPFZYCQPBKD-UHFFFAOYSA-N 235.283 1.217 0 50 BDAA O=Cc1ccc(N2CCOCC2)cc1Cl 4245472 ANDFLRNDOCVCFM-UHFFFAOYSA-N 225.675 1.989 0 50 BDAA in-vitro CC(=O)N[C@@H](C(C)C)n1nnc2ccccc21 5285035 SBXAFEBEIRNGPB-GFCCVEGCSA-N 232.287 1.722 0 50 BDAA C[C@@H](C(=O)N(C)C1CC(N)C1)C(F)(F)F 336210466 RRQKSVICASHSLX-VTSJMVTISA-N 224.226 1.133 0 50 BDAA C=CC(=O)NC[C@]1(CO)CCc2ccccc21 1875368313 IOCILCQBGFVUHG-AWEZNQCLSA-N 231.295 1.165 0 50 BDAA COc1ccc2cc(C(=O)O)cnc2c1 32099644 LDMIDFLMDWSHMF-UHFFFAOYSA-N 203.197 1.942 0 50 BDAA in-vitro COc1ccc(Cl)c([S@@](=O)O)c1 205441872 ZGGMZCMPOQUSIT-UHFFFAOYSA-N 206.650 1.929 0 50 BDAA CC[C@@H](C)N1C(=O)c2ccc(C(=O)O)cc2C1=O 150011 PZJIUMRRAXHPLT-SSDOTTSWSA-N 247.250 1.779 0 50 BDAA in-vitro C[C@H](C(N)=O)N1CC[C@H]2CCCC[C@H]2C1 251033524 LPAQALFERBCDIB-MXWKQRLJSA-N 210.321 1.372 0 50 BDAA CS(=O)(=O)N[C@H]1CCCc2ccccc21 6725440 PJLDJGAXDCGWIQ-NSHDSACASA-N 225.313 1.613 0 50 BDAA CCOC(=O)c1n[nH]cc1C(F)(F)F 114899377 QABKLFIFMLHMNP-UHFFFAOYSA-N 208.139 1.605 0 50 BDAA NC(=O)c1ccc(NC(=O)C2CCCC2)cc1 442231 FDCZUHJLJAUYEA-UHFFFAOYSA-N 232.283 1.914 0 50 BDAA Fc1ccc(CCNC2=NCCCN2)cc1 252494985 OJXJANZIYZFKNZ-UHFFFAOYSA-N 221.279 1.307 0 50 BDAA O=C(N1CCCCC1)C1(c2cc[nH]n2)CCC1 2325806125 WTJYNTWRVLPYTM-UHFFFAOYSA-N 233.315 1.844 0 50 BDAA COC(=O)[C@@H](C)OC(=O)c1ccc(O)cc1 315260 HZNUOUGBKBFZGN-SSDOTTSWSA-N 224.212 1.111 0 50 BDAA CN(C)CCNC(=S)Nc1ccc(F)cc1 316122 RVGUVZIMNZBGHP-UHFFFAOYSA-N 241.335 1.674 0 50 BDAA Cc1nnc2ccc(N3CCCC3)nn12 434761 ODRDNKHQIVRNRC-UHFFFAOYSA-N 203.249 1.033 0 50 BDAA Cc1ccc(-n2ccc(=O)c(C(=O)O)n2)cc1 1394411 BUECKAUXCQHBKN-UHFFFAOYSA-N 230.223 1.239 0 50 BDAA Cc1[nH]c(=O)[nH]c(=O)c1COCc1ccccc1 2572563 WOHVAVCCVBQDMC-UHFFFAOYSA-N 246.266 1.088 0 50 BDAA C[C@@H]1CCCN(CC(=O)Nc2nccs2)C1 6700374 KWMYDXUWXXUDFV-SECBINFHSA-N 239.344 1.814 0 50 BDAA COc1ccccc1CC(=O)Nc1ccon1 6730802 ZTPDPILJGVVPQH-UHFFFAOYSA-N 232.239 1.864 0 50 BDAA CCOC(=O)c1cnc(N2CCCCC2)nc1C 6769842 JWLGHFDFQXJOGI-UHFFFAOYSA-N 249.314 1.952 0 50 BDAA COc1ccc(Nc2nncc(O)n2)cc1 8741338 PCKLWFBSFXXYNP-UHFFFAOYSA-N 218.216 1.329 0 50 BDAA O=c1[nH]c(=O)c2c(-c3ccccc3)ccnc2[nH]1 9134668 ONJILXCRGNTKCN-UHFFFAOYSA-N 239.234 1.278 0 50 BDAA CCc1nc(C)c([C@@H]2CC(=O)Nc3n[nH]cc32)[nH]1 67446590 IDZNNALZOKACAB-SSDOTTSWSA-N 245.286 1.478 0 50 BDAA CCn1ncnc1[C@H](C)NC(=O)c1occc1C 67981929 WFWLVCOHBCGQLA-VIFPVBQESA-N 248.286 1.690 0 50 BDAA c1cncc(NCCCn2cnnc2)c1 65534102 TVBWVYBQKFSBDZ-UHFFFAOYSA-N 203.249 1.175 0 50 BDAA Cc1[nH]ccc1C(=O)N[C@@H](C)c1cnn(C)c1C 175404170 CTMWLICZQLGQGM-VIFPVBQESA-N 246.314 1.856 0 50 BDAA O=C(N[C@@H]1CCC[C@H]2OCC[C@H]12)c1cc[nH]c1 126446587 ITNSCIDJAVGGQM-IJLUTSLNSA-N 234.299 1.702 0 50 BDAA C[C@@]1(Cc2ccc(O)cc2)NCCc2[nH]cnc21 65465803 KBXPKWVWOSQYCH-AWEZNQCLSA-N 243.310 1.719 0 50 BDAA CC(C)(C)NC(=O)N1CCC(C(=O)O)CC1 470953 AWVHOQGJASRAKQ-UHFFFAOYSA-N 228.292 1.291 0 50 BDAA CC(C)(C)OC(=O)N[C@@H](CCCCN)C(=O)O 1579823 DQUHYEDEGRNAFO-QMMMGPOBSA-N 246.307 1.093 0 50 BDAA biogenic,in-vitro COC(=O)c1coc(Cn2cccn2)c1 174165143 OCVCUQYXANAPNJ-UHFFFAOYSA-N 206.201 1.311 0 50 BDAA C[C@H](NC(=O)C1CC(C)(O)C1)C(C)(F)F 334633794 IFNUPZDOQNVMHM-PTNSZRNDSA-N 221.247 1.307 0 50 BDAA COc1cc([C@@H]2NCCS2)cc(OC)c1O 71785229 CKVKWCFSUZXDQQ-LLVKDONJSA-N 241.312 1.744 0 50 BDAA Cc1ccc(OCC(=O)N2CC[C@H](CN)C2)cc1 178524149 ULKTZNSOCPDAOE-GFCCVEGCSA-N 248.326 1.181 0 50 BDAA CCSc1ccc(/C=C2\NC(=O)NC2=O)cc1 40865591 UWMDBDYLNJITCD-YFHOEESVSA-N 248.307 1.979 0 50 BDAA COCC(C)(C)NC(=O)CN1C[C@@H]2CC[C@H]1C2 534590642 HYTJPYPMGPGIHN-MNOVXSKESA-N 240.347 1.012 0 50 BDAA Cc1nnc(CN2CCC[C@@](C)(O)C2)s1 358746925 RPIZIZAJZPMDON-SNVBAGLBSA-N 227.333 1.193 0 50 BDAA C[C@H](C(N)=O)N1C[C@H]2CCCCCC[C@@H]21 369450156 BOZRNHAQKWLPIJ-MXWKQRLJSA-N 210.321 1.515 0 50 BDAA CC(C)c1cc(NCC2CSC2)ncn1 585134971 RFFXRIHHMRDXNT-UHFFFAOYSA-N 223.345 2.375 0 50 BDAA C[C@@H]1CN(c2ccncc2F)CC[C@H]1C(=O)O 699684420 CWNHLJKUEVOJJZ-RKDXNWHRSA-N 238.262 1.768 0 50 BDAA Cn1cncc1-c1ccc([C@H]2CNCCO2)cc1 952883974 USCCCGVWRPTIBD-CQSZACIVSA-N 243.310 1.748 0 50 BDAA C=CC(=O)Nc1ccc(-n2cnnc2)cc1 1875367415 UQZUFYVIRJOGIE-UHFFFAOYSA-N 214.228 1.392 0 50 BDAA CCN(CC)C(=S)SCc1nnc(N)o1 1775997358 CLUOESGPDWBHFW-UHFFFAOYSA-N 246.361 1.512 0 50 BDAA Cn1ccc(-c2cc(C(=O)NCC3CC3)n[nH]2)c1 561109266 UONJZOLWSGTNGV-UHFFFAOYSA-N 244.298 1.555 0 50 BDAA C[C@H](NC(=O)[C@H](C)Cc1ccccc1)C(=O)O 195542078 RCIWOWAOOUIUIE-ZJUUUORDSA-N 235.283 1.455 0 50 BDAA O=C(O)/C=C/c1cccc(N2C(=O)C=CC2=O)c1 174805 DKXPBFNKTVUWCP-QPJJXVBHSA-N 243.218 1.214 0 50 BDAA O=C(O)c1cc(F)c(Br)cc1O 214077800 MNWUKSCLDBHHKU-UHFFFAOYSA-N 235.008 1.992 0 50 BDAA O=Cc1c(O)ccc2c(C=O)c(O)ccc12 1715286 FYLYHNXYIWQPDE-UHFFFAOYSA-N 216.192 1.876 0 50 BDAA CCOc1ccc(-c2nnc(N)o2)cc1 3252753 MMYOEVKGOLHINN-UHFFFAOYSA-N 205.217 1.718 0 50 BDAA in-vitro Cc1cc(N)c2cc(C(=O)O)ccc2n1 4226469 MRGARODDQXEDJP-UHFFFAOYSA-N 202.213 1.824 0 50 BDAA in-vitro Cc1nn(C)c2nccc(NC[C@H]3CCCO3)c12 333643026 IOWPCGQUHSSMLE-SNVBAGLBSA-N 246.314 1.868 0 50 BDAA CNC(=O)c1cccnc1NCc1ccncc1 130639526 WHDOUJFQWDXXAP-UHFFFAOYSA-N 242.282 1.448 0 50 BDAA Cc1csc(C(=O)N2C[C@H](O)C3(CC3)C2)n1 1875282548 IYAQLNZGZOYSMM-QMMMGPOBSA-N 238.312 1.048 0 50 BDAA CCCCc1nnc2n1C[C@H](C(=O)OC)CC2 1616040520 FWVQYJCRJGDMQC-SECBINFHSA-N 237.303 1.356 0 50 BDAA Nc1ccc2nc(N3CC[C@H](CO)C3)sc2c1 161512867 JJSMONMPPDLQRV-QMMMGPOBSA-N 249.339 1.697 0 50 BDAA OCCCc1nnc2n1-c1ccccc1OC2 1775984134 IBMWQRHGEXUMSF-UHFFFAOYSA-N 231.255 1.085 0 50 BDAA CC(C)NS(=O)(=O)Cc1ccc(F)cc1 12382645 HHNPMOXOHHONBR-UHFFFAOYSA-N 231.292 1.654 0 50 BDAA N=C(N)SCCCCCCSC(=N)N 13742486 DYGQVQHELWCVGV-UHFFFAOYSA-N 234.394 1.800 0 50 BDAA NC(=O)c1cc2c(cc1Br)OCO2 19094406 XAJNDBMJYKWZRH-UHFFFAOYSA-N 244.044 1.277 0 50 BDAA CCCCC12CN3CN(CC(C)(C3)C1=O)C2 19320285 GPFPQAAEKGYKPX-UHFFFAOYSA-N 222.332 1.341 0 50 BDAA O=C1Nc2ccc(Br)cc2[C@H]1O 108808 MLPDUEVGLOZRJI-SSDOTTSWSA-N 228.045 1.435 0 50 BDAA in-vitro CC[C@H](CC(=O)O)NC(=O)OC(C)(C)C 2555504 RJCHFHWEJSMOJW-SSDOTTSWSA-N 217.265 1.764 0 50 BDAA in-vitro CNC(=O)C[C@@H]1Nc2cc(C)c(C)cc2NC1=O 4138091 YTRBGYCAVZJKJY-NSHDSACASA-N 247.298 1.172 0 50 BDAA C[C@H]1CCC[C@@H](OCC(=O)N[C@H](C)C(=O)O)C1 237582753 VQEPAFVKPQSPLT-IVZWLZJFSA-N 243.303 1.171 0 50 BDAA CN1[C@H]2CC[C@@H]1CCN(c1nnc(C3CC3)o1)C2 248011608 DXMLNEBJVDQILY-MNOVXSKESA-N 248.330 1.620 0 50 BDAA Cc1cccc([C@@H](O)CN(C)Cc2cnc[nH]2)c1 930917224 VCVCMQVUYZQJRD-AWEZNQCLSA-N 245.326 1.884 0 50 BDAA Nc1nc(-c2ccccc2CO)c2nc[nH]c2n1 67787917 OKCZJKGRKVOIAT-UHFFFAOYSA-N 241.254 1.094 0 50 BDAA C[n+]1cccc(COc2ccc(C=O)cc2)c1 337637 SSFBKZBKCXRAEK-UHFFFAOYSA-N 228.271 1.903 0 50 BDAA CN(C)CCSc1nnnn1-c1ccccc1 90514 ZGCRFGIVBLUDMA-UHFFFAOYSA-N 249.343 1.316 0 50 BDAA COCC(=O)Nc1nnc(C(C)(C)C)s1 355195 BBUFLGJPNCRZSJ-UHFFFAOYSA-N 229.305 1.421 0 50 BDAA Cc1cc(N2CCCC2=O)c(N)cc1N 1442504 WPZNQKQPVUYSGU-UHFFFAOYSA-N 205.261 1.286 0 50 BDAA O=C1CC[C@H](c2ccccc2)[C@@](O)(C(=O)O)C1 1630451 GJJJBQYNYSREEH-DGCLKSJQSA-N 234.251 1.339 0 50 BDAA Cc1ccccc1SC[C@H](N)C(=O)O 1733861 XGKXOWHOGLZTTC-QMMMGPOBSA-N 211.286 1.499 0 50 BDAA CCCCc1ccc(S(=O)(=O)NN)cc1 2569076 ZQWNHBPMUKEOFM-UHFFFAOYSA-N 228.317 1.181 0 50 BDAA COc1ccc(Cn2ccnc2)cc1N 4626353 PEUFEMKFOLDJLK-UHFFFAOYSA-N 203.245 1.522 0 50 BDAA CNC(=O)Cc1cc(Cl)cc2c1OCC2 335999780 UJVIXYCYDLLGSK-UHFFFAOYSA-N 225.675 1.563 0 50 BDAA CCn1ncnc1[C@@H](C)NC1CCSCC1 65434194 YTYZJSNIADOVQR-SECBINFHSA-N 240.376 1.844 0 50 BDAA Cc1c(C(=O)N[C@H]2CC[C@@H](F)C2)cnn1C 336440827 WUIIWQVKQCDVBV-BDAKNGLRSA-N 225.267 1.349 0 50 BDAA C[C@@H](O)CN(C)Cc1ccc(N2CCCC2)nc1 130789397 CYWJKBBZNNWCEE-GFCCVEGCSA-N 249.358 1.494 0 50 BDAA CN1C(=O)C[C@@](C)(c2ccccc2)C1=O 896703 AJXPJJZHWIXJCJ-LBPRGKRZSA-N 203.241 1.333 0 50 BDAA biogenic,fda O=C(O)c1cc(F)nc(N2CCCC2)c1 39961265 VWAYZTJRTOUOEB-UHFFFAOYSA-N 210.208 1.519 0 50 BDAA in-vitro O=C1CCN(C(=O)Nc2cccc(Cl)c2)N1 1395500 PETORTGCTZNZDI-UHFFFAOYSA-N 239.662 1.609 0 50 BDAA CC(=O)C[C@H](C)NC(=O)c1cscn1 129204418 CRTQSABJQFLZSR-LURJTMIESA-N 212.274 1.241 0 50 BDAA CN(C)[C@@H]1CCCN(C(=O)c2ccc[nH]2)CC1 72154656 BDIKSZMDQGLIBG-LLVKDONJSA-N 235.331 1.571 0 50 BDAA CCCC[C@H](CO)n1cnc2ccncc2c1=O 32553563 XTAYKUBJGRCPMZ-SNVBAGLBSA-N 247.298 1.515 0 50 BDAA O=c1[nH]ccn2nc(-c3ccc(F)cc3)cc12 70459040 FTKOTDDNGYIJKP-UHFFFAOYSA-N 229.214 1.829 0 50 BDAA COc1ccc(COC/C=C/C(=O)O)cc1 43763439 INFKCQCLJRMSCS-NSCUHMNNSA-N 222.240 1.853 0 50 BDAA CC(C)(C)OC(=O)N1CC2(CCCC2=O)C1 146804768 FSQCOXNAAOYWHE-UHFFFAOYSA-N 225.288 1.977 0 50 BDAA C/C=C(\C)CN1C[C@@H](C(=O)O)[C@H](C2CC2)C1 92028262 OCZKBZKBNGFLNR-XLFQXWAYSA-N 223.316 1.995 0 50 BDAA O=C(NC[C@@H]1CCCO1)[C@H]1C[C@H]2CC[C@H]1C2 244177738 VHHHQUYMXWGGKH-BJDJZHNGSA-N 223.316 1.718 0 50 BDAA COC(=O)c1c[nH]nc1-c1ccccn1 259544442 AZSYNYITJXDDKI-UHFFFAOYSA-N 203.201 1.258 0 50 BDAA NC(=O)COc1ccc(C(F)(F)F)cc1F 352062425 QKUBVHGMTKEZQS-UHFFFAOYSA-N 237.152 1.709 0 50 BDAA CCN(C)CCCN(C)Cc1snnc1C 299778012 FIKGTZRUHHQOPX-UHFFFAOYSA-N 242.392 1.620 0 50 BDAA C=CC(=O)N[C@@H](C)c1nc(C(F)(F)F)no1 585124882 XWWVQXRHATVHPO-BYPYZUCNSA-N 235.165 1.452 0 50 BDAA COCc1n[nH]c(CCc2ccccc2OC)n1 670467214 CVLGLLLJHWLGAO-UHFFFAOYSA-N 247.298 1.745 0 50 BDAA Cc1conc1Cn1cnc2onc(C)c2c1=O 871676081 VHEAABSNNZDXPW-UHFFFAOYSA-N 246.226 1.038 0 50 BDAA C=CC(=O)N[C@@H]1[C@@H](C)[C@@H](OC)C12CCC2 952884730 LHOCGEJJJHZNPZ-FBIMIBRVSA-N 209.289 1.492 0 50 BDAA C=CC(=O)N(C)C[C@@H]1CCc2nc(C)cn2C1 1875378258 YGNVAUBCIIBTFP-NSHDSACASA-N 233.315 1.398 0 50 BDAA CN(C)c1cncc(NC(=O)C[C@H](N)C2CC2)c1 877142603 UDHYORVZIDPXRA-LBPRGKRZSA-N 248.330 1.214 0 50 BDAA COC(=O)c1cc(Cl)nnc1Cl 44682228 LQNIJCUBJNDOHH-UHFFFAOYSA-N 207.016 1.570 0 50 BDAA in-vitro CC(C)(C)OC(=O)N[C@H]1C[C@H](O)C1(C)C 168355191 XSSLOTCOOFGGJW-YUMQZZPRSA-N 215.293 1.671 0 50 BDAA in-vitro CCCn1cc(CNc2ncccn2)cn1 170603092 DKVAZVQLQAFTGJ-UHFFFAOYSA-N 217.276 1.695 0 50 BDAA CCCCCOCC(=O)NCc1ncc(C)[nH]1 585128623 IHZFFPNPIMHGHL-UHFFFAOYSA-N 239.319 1.541 0 50 BDAA C[C@H]1CC[C@H](C(=O)OCCn2ccnc2)C1 776426019 HAOFLSIWTWDXTC-QWRGUYRKSA-N 222.288 1.863 0 50 BDAA CCCC(=O)N(C)CC[C@H](N)C(C)C 127741874 GGQARMYOIQQIDB-JTQLQIEISA-N 200.326 1.618 0 50 BDAA O=C(CCCc1cccs1)N1C[C@@H](O)CO1 304335663 IDTRPOMLSUXSJS-SECBINFHSA-N 241.312 1.206 0 50 BDAA O=C(O)CCC(=O)OCc1ccccc1 61540 UGUBQKZSNQWWEV-UHFFFAOYSA-N 208.213 1.595 0 50 BDAA biogenic,in-vitro O=C(O)C(=C/C=C/c1ccccc1)C(=O)O 340393 BLPUXJIIRIWMSQ-QPJJXVBHSA-N 218.208 1.795 0 50 BDAA in-vitro CC(C)(C)C(=O)Nc1cnccc1C=O 1443091 DGVSJDANXUJTRG-UHFFFAOYSA-N 206.245 1.879 0 50 BDAA in-vitro CC(C)(O)[C@@H]1CCN(C(=O)Cc2ccncc2)C1 215199451 MSPKRCIWESPJMJ-GFCCVEGCSA-N 248.326 1.244 0 50 BDAA NC1(C(=O)O)CC(OCc2ccccc2)C1 19721326 QIBHSXMRVAAKPX-UHFFFAOYSA-N 221.256 1.148 0 50 BDAA Clc1cccc(OCCN2CCNCC2)c1 19728604 NOLKGPPCQCGBRP-UHFFFAOYSA-N 240.734 1.624 0 50 BDAA OCc1cccc(Oc2ncccn2)c1 167513 CHGNNFYTJABKLC-UHFFFAOYSA-N 202.213 1.761 0 50 BDAA in-vitro CCOc1ccc(C)cc1[C@H](N)C(=O)O 2533952 ZSKJUPGBGBZLPK-JTQLQIEISA-N 209.245 1.478 0 50 BDAA in-vitro O=C(O)c1coc(=N[C@@H]2CC[C@@H]3C[C@@H]3C2)[nH]1 403840913 PJTCEMVXNCVMNC-BWZBUEFSSA-N 222.244 1.395 0 50 BDAA CCN1C[C@H](N[C@H]2C[C@H](C)n3ccnc32)CC1=O 333619172 YDMPJHGVASSALE-AXFHLTTASA-N 248.330 1.099 0 50 BDAA O=C([C@@H]1CC12CCCCC2)N1C[C@@H](O)C2(CC2)C1 334919019 MONVIOAFIKHOLD-NWDGAFQWSA-N 249.354 1.940 0 50 BDAA CN(CC(=O)O)C(=O)c1cccnc1C(F)F 901421023 YZJCINWQHKJIRK-UHFFFAOYSA-N 244.197 1.176 0 50 BDAA O=C(/C=C/c1cocn1)NCC1C[C@@H]2C[C@H]2C1 2325774125 CKLYMOOLKFVLGN-COUIAZAYSA-N 232.283 1.850 0 50 BDAA Cc1ccn(-c2ccc(N3CC=C(F)C3)nn2)n1 2325808006 RQTAYXOYGJPLMX-UHFFFAOYSA-N 245.261 1.644 0 50 BDAA CCc1ccc(OC[C@@H](O)CNC(C)C)cc1 285853 OMSWREDBGOSTLF-ZDUSSCGKSA-N 237.343 1.987 0 50 BDAA in-vitro OC[C@H]1COc2cc(Cl)ccc2O1 2048358 LJINDSYFYHYUEU-ZETCQYMHSA-N 200.621 1.472 0 50 BDAA in-vitro CCCCOC(=O)Cn1c(=O)oc2ccccc21 2489088 GXWUGFIVOBIDRV-UHFFFAOYSA-N 249.266 1.938 0 50 BDAA COc1cc(C=O)ccc1OCCOC(C)=O 2775864 PERBZSCRIFTMMD-UHFFFAOYSA-N 238.239 1.450 0 50 BDAA CC[C@@H](C)NC(=O)C(=O)Nc1ccccc1C 2812087 NVUHHJGXCOQLGE-SNVBAGLBSA-N 234.299 1.848 0 50 BDAA N[C@@H](CC(=O)O)c1cc(F)cc(F)c1 4051283 OYIOVKBLAKVZEC-QMMMGPOBSA-N 201.172 1.439 0 50 BDAA CCCCS(=O)(=O)N1C[C@H](C)O[C@H](C)C1 1732477 SRZAUGSIJPILEY-AOOOYVTPSA-N 235.349 1.226 0 50 BDAA c1cc(-c2n[nH]c(-c3ccncc3)n2)ccn1 8048404 QUKGHTHKDNHSOX-UHFFFAOYSA-N 223.239 1.929 0 50 BDAA in-vivo COC(=O)[C@H]1C(=O)CC(=O)C[C@@H]1c1ccco1 100319608 ULMYPZXHFOQNNK-LDYMZIIASA-N 236.223 1.084 0 50 BDAA C=CC(=O)N1CCCC[C@H]1c1ncon1 328594330 BWGXRFMRMXKRQX-QMMMGPOBSA-N 207.233 1.309 0 50 BDAA OCc1cc(-c2ccc3c(c2)OCCO3)on1 25757509 QNKJCCWGHUHDOS-UHFFFAOYSA-N 233.223 1.605 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@]2(C1)NCC2(F)F 117625790 WDPRNRPYIYPRAN-SNVBAGLBSA-N 248.273 1.605 0 50 BDAA Cc1nc2n(n1)CCC[C@@H]2NC(=O)[C@H]1CC1(C)C 119697385 OMFXVXITZOVJAL-ZJUUUORDSA-N 248.330 1.584 0 50 BDAA CCOCCN(C)C(=O)Nc1ccc(F)cn1 123150999 SEICWWJPNLQERS-UHFFFAOYSA-N 241.266 1.721 0 50 BDAA O=C(Nc1ccccc1C(=O)O)c1cc[nH]n1 129143 HLSFGRIYROGCTO-UHFFFAOYSA-N 231.211 1.360 0 50 BDAA in-vitro Cc1cccc(C(=O)NCc2cnn(C)c2)c1 2762718 KNSXPZPFKYURKG-UHFFFAOYSA-N 229.283 1.659 0 50 BDAA COC(=O)c1ccc(CSC(=N)N)o1 3901877 NRXCJQXKEOIFOH-UHFFFAOYSA-N 214.246 1.193 0 50 BDAA in-vitro CN(C)C(=O)[C@@]1(c2ccccc2)CCNC1 143237041 DQHWKRCVVQRXBP-ZDUSSCGKSA-N 218.300 1.006 0 50 BDAA CCOC(=O)c1cc(F)cc2nccnc12 336338897 ZVZWRFJBFZGEIH-UHFFFAOYSA-N 220.203 1.946 0 50 BDAA Cc1nccnc1-c1ccc(C(N)=O)cc1 32558281 XWGSBCQTQMTVPE-UHFFFAOYSA-N 213.240 1.551 0 50 BDAA CCOC(=O)C(=O)c1ccc(OC)c(C)c1 41239389 RRLPISAPBOSKFR-UHFFFAOYSA-N 222.240 1.749 0 50 BDAA CC(C)=CC(=O)N1C[C@@H](C(=O)O)[C@H](C2CC2)C1 91255132 NRBVLDVFMSZVDW-WDEREUQCSA-N 237.299 1.522 0 50 BDAA C[C@@H]1C[C@H]1C(=O)NC1C[C@@H]2CCC[C@H](C1)N2C 246948517 RZZMOAWLZHJQET-JVGWCMFKSA-N 236.359 1.774 0 50 BDAA COC(=O)c1cnc([C@@H](N)CC(C)C)o1 263619734 OOOYBDVLQRINGT-ZETCQYMHSA-N 212.249 1.507 0 50 BDAA Nc1n[nH]c2cncc(Br)c12 66346760 VYPIFWSZDOHBOG-UHFFFAOYSA-N 213.038 1.303 0 50 BDAA in-vitro C=CC(=O)N[C@@H]1COc2c(F)cc(F)cc2C1 888098790 PNZAFFLPKAAEJK-VIFPVBQESA-N 239.221 1.571 0 50 BDAA C=CC(=O)N[C@H]1CCOC2(CCSCC2)C1 1335324866 VYKAQHWVJSZRDE-JTQLQIEISA-N 241.356 1.733 0 50 BDAA C[C@H](C(=O)N1CCC[C@H](c2cnn[nH]2)C1)C1CC1 1775985533 JJAAODAESSDFAM-ONGXEEELSA-N 248.330 1.557 0 50 BDAA CC[C@@]1(C)C=C(C(=O)N(C)C[C@H](O)C2CC2)C1 1776006794 VTPNTZUXLQWOOL-JSGCOSHPSA-N 237.343 1.962 0 50 BDAA Cc1cc(C(=O)N[C@@H]2C=CCCC2)cc(O)n1 134153640 LPRNLMWKRSOEMU-LLVKDONJSA-N 232.283 1.934 0 50 BDAA Nc1cc(Br)ccc1CO 74938024 JHLFDAZFHWATIS-UHFFFAOYSA-N 202.051 1.524 0 50 BDAA in-vitro CCc1nsc(N2CCN(C)C(C)(C)C2)n1 585092252 LUQYTMCXCOPHEJ-UHFFFAOYSA-N 240.376 1.631 0 50 BDAA NCC(=O)N[C@H]1CCCC[C@H]1Oc1ccccc1 170046676 QIASGZNIAIKFSX-QWHCGFSZSA-N 248.326 1.452 0 50 BDAA CN(CCCN1CCCCC1)[C@H]1CCCNC1 67805962 DAKLEDMVKDJWOA-AWEZNQCLSA-N 239.407 1.546 0 50 BDAA CCOC(=O)c1nccn1CCc1cccnc1 71762557 PQPBNNZBHGNWGE-UHFFFAOYSA-N 245.282 1.698 0 50 BDAA CC(C)c1ccc(N2C[C@H]3C[C@H](O)C[C@H]3C2)nn1 1857684839 GRBCDOLJTGYYCZ-GDNZZTSVSA-N 247.342 1.807 0 50 BDAA CC[C@H](O)[C@H](C)NC(=O)/C(F)=C(\C)C1CC1 1615547547 JLEZUEWUFLDHCD-QPUYFAPQSA-N 229.295 1.916 0 50 BDAA O=C(c1ccc(-c2ccccc2)cc1)C(O)O 2039860 DNYMAUICCMLWCF-UHFFFAOYSA-N 228.247 1.847 0 50 BDAA in-vitro COc1cc(F)c(CC(=O)O)c(F)c1 2527850 KXWRAINJKJTUDG-UHFFFAOYSA-N 202.156 1.601 0 50 BDAA in-vitro CON(C)C(=O)c1cc(Cl)ccn1 22200417 FRRHMIUYUJSUQL-UHFFFAOYSA-N 200.625 1.368 0 50 BDAA in-vitro COC(=O)c1c(O)cc(=O)n2c1CCCCC2 15923704 SFHKBRKOHLUOMZ-UHFFFAOYSA-N 237.255 1.067 0 50 BDAA COCCNC(=O)/C=C/c1ccc(C)cc1 2688765 AUOFGVZVZXKXBK-BQYQJAHWSA-N 219.284 1.771 0 50 BDAA COC(=O)c1cc(Br)cn1C 12336293 XYZFZMSLKMPMGW-UHFFFAOYSA-N 218.050 1.574 0 50 BDAA in-vitro COc1ccc2[nH]c(C(=O)O)cc(=O)c2c1 13821225 XQWCILGCSOTHNP-UHFFFAOYSA-N 219.196 1.235 0 50 BDAA in-vitro C[C@@H]1CCCCN1CC(=O)NC[C@H]1CCCO1 239761243 CJGYWRYITGLFND-VXGBXAGGSA-N 240.347 1.156 0 50 BDAA C1CCC2(C1)CCN(CCN1CCOCC1)C2 743864098 VOSTYBFKOKWZBW-UHFFFAOYSA-N 238.375 1.585 0 50 BDAA COCc1nc(-c2cc(C)ccc2OC)nn1C 2100473557 BXWBTPMLASZFSM-UHFFFAOYSA-N 247.298 1.946 0 50 BDAA CC(C)[C@@H]1CN=C(N(C)Cc2ccoc2)N1 2325771440 UCZRODCWHFFWHP-NSHDSACASA-N 221.304 1.695 0 50 BDAA COc1cc(Cl)nn(-c2ccccc2)c1=O 271856 GEADLVQFNUOHMM-UHFFFAOYSA-N 236.658 1.895 0 50 BDAA NNc1ccccc1I 1234996 KMMKWMSHGAYLMZ-UHFFFAOYSA-N 234.040 1.577 0 50 BDAA in-vitro CS(=O)(=O)c1nccc(-c2ccccc2)n1 4042065 YERLGIVAYFLVBH-UHFFFAOYSA-N 234.280 1.547 0 50 BDAA in-vitro COCc1n[nH]c(N)c1-c1ccc(OC)cc1 6678068 UDTOQOFLFBUBPW-UHFFFAOYSA-N 233.271 1.814 0 50 BDAA Cc1cc(CO)oc1C(=O)NCC(F)(F)F 282895539 GNSYDNGZBPTIHG-UHFFFAOYSA-N 237.177 1.372 0 50 BDAA c1ccc2oc(N[C@@H]3CCNC3)nc2c1 52093986 VYQYAZCMWKTVCW-MRVPVSSYSA-N 203.245 1.602 0 50 BDAA Cc1nc(CN(C)C(=O)[C@@H]2CC=CCC2)no1 67819031 BWWMECSKTHEFDQ-SNVBAGLBSA-N 235.287 1.693 0 50 BDAA COC(=O)[C@@H](NCc1ccccc1)C(C)C 2583984 LFUIOAXMANYSCA-LBPRGKRZSA-N 221.300 1.974 0 50 BDAA biogenic CCOc1ccc(CNC(=O)COC)cc1 72437365 NGEUQZYJPSMOSB-UHFFFAOYSA-N 223.272 1.348 0 50 BDAA CC1(S(=O)(=O)N[C@H]2CC[C@@H](F)C2)CC1 334536393 WIZCCEDZXSFUCJ-SFYZADRCSA-N 221.297 1.349 0 50 BDAA C[C@@]1(C(=O)N[C@@H]2CCSC2)CC1(F)F 335540660 SIQGCNAJDXHBFU-SVRRBLITSA-N 221.272 1.653 0 50 BDAA CC1(C(=O)N[C@@H]2CCOC3(CCC3)C2)COC1 335976593 FFLIJMJTCDSZHG-SNVBAGLBSA-N 239.315 1.241 0 50 BDAA C[C@@H]1CNCC[C@H]1CNC(=O)OC(C)(C)C 129790112 ALMDMKAJRBAOCD-ZJUUUORDSA-N 228.336 1.757 0 50 BDAA COC(=O)c1ncc(Br)cn1 40448964 XILAKTMDKMVJQV-UHFFFAOYSA-N 217.022 1.026 0 50 BDAA Nc1cccc(O)c1I 95630928 BIWJBNNRJCDTTH-UHFFFAOYSA-N 235.024 1.579 0 50 BDAA CC[C@H](NC(=O)C(C)(C)OC)[C@H]1C[C@H](O)C1 244778710 PVDKATWIVMJONF-GUBZILKMSA-N 229.320 1.077 0 50 BDAA O=C(NCC(F)(F)F)Nc1cccnc1 529052 OJMFLZPWPOGZHV-UHFFFAOYSA-N 219.166 1.765 0 50 BDAA COc1cccc2c(=O)n(CCCCO)cnc12 584900006 MVUOVGBZBMSWBE-UHFFFAOYSA-N 248.282 1.178 0 50 BDAA Cc1nc(=N)c(CSc2ccncc2)cn1C 585681232 WBJMHZKCIMDBHR-UHFFFAOYSA-N 246.339 1.895 0 50 BDAA CC(C)CCC[C@H](C)NS(C)(=O)=O 2992163 NVYUZNNDJWKTBQ-VIFPVBQESA-N 207.339 1.750 0 50 BDAA N=[S@@]1(=O)CCCc2ncnc(Cl)c21 1772718127 VABCFNIOSJTNGU-CYBMUJFWSA-N 217.681 1.482 0 50 BDAA O=S(=O)(CCOC1CC1)c1nccs1 899470142 GWNIMYQFSBOGCU-UHFFFAOYSA-N 233.314 1.096 0 50 BDAA C[C@@H]1Cc2ccc(F)cc2CN1CC(=O)O 169991741 RUZQJBQHWPEUJY-MRVPVSSYSA-N 223.247 1.657 0 50 BDAA CCOC(=O)[C@H](C)[C@H](C)NC(=O)NC(C)C 225741476 GXNLHUITWSSTIZ-BDAKNGLRSA-N 230.308 1.282 0 50 BDAA Cc1cc(CNC(=O)[C@@H]2CC2(C)C)no1 751708941 VGMFOQBDKZAGAC-VIFPVBQESA-N 208.261 1.645 0 50 BDAA OC[C@H](O)CSCc1ccc(F)cc1 86660439 CQTBRYCXSRLNKW-JTQLQIEISA-N 216.277 1.412 0 50 BDAA COCCN(C)c1nc(N(C)C)nc(C)c1C 1529145703 FTOMMFKDBGCYHZ-UHFFFAOYSA-N 238.335 1.242 0 50 BDAA c1ccc2c(c1)OCCOCCOCCO2 74829 OAJNZFCPJVBYHB-UHFFFAOYSA-N 224.256 1.491 0 50 BDAA in-vitro C[C@H](Oc1ccc2c(c1)OCO2)C(=O)O 4519979 FXTIYEKZZYPBFW-LURJTMIESA-N 210.185 1.267 0 50 BDAA in-vitro COc1ccc(S[C@@H](C)C(N)=O)cc1 21117044 DGJGETPTNUNFST-ZETCQYMHSA-N 211.286 1.661 0 50 BDAA CCSCCNc1ncc(F)c(N(C)C)n1 1772701316 LJMMUAKQPZLNJL-UHFFFAOYSA-N 244.339 1.847 0 50 BDAA Cc1nonc1C(=O)N(C)Cc1cscn1 265089084 MGEZZZXBMMYVTE-UHFFFAOYSA-N 238.272 1.107 0 50 BDAA c1ccc(OCn2nnc3ccccc32)nc1 5332320 NGWHNWLMHYCFLS-UHFFFAOYSA-N 226.239 1.863 0 50 BDAA O=C(O)CSc1ccc(C(=O)O)cc1 5714953 ZKVIZDHFJPKQHV-UHFFFAOYSA-N 212.226 1.562 0 50 BDAA Cc1cccc(Cc2nc(CCN)n[nH]2)c1 34928813 WNHUVTFTMKZRAZ-UHFFFAOYSA-N 216.288 1.205 0 50 BDAA in-vitro O=C(O)c1ccccc1NC(=O)C1CC1 4649179 LTDDGJHJBNMJRK-UHFFFAOYSA-N 205.213 1.733 0 50 BDAA in-vitro Cc1nc(C(=O)O)nn1-c1ccc(F)cc1 2555688 IOKWGFCAXYAKKM-UHFFFAOYSA-N 221.191 1.413 0 50 BDAA in-vitro CN(C(=O)OC(C)(C)C)[C@H]1CCCNC1 20357607 RTXNDTNDOHQMTI-VIFPVBQESA-N 214.309 1.605 0 50 BDAA in-vitro Cc1ncc(CN2CCC[C@H]2c2nc[nH]n2)o1 931141789 HHUKGXNJFHXUEC-JTQLQIEISA-N 233.275 1.438 0 50 BDAA C[C@@H]1CC(C)(C)CC[C@H]1NC(=O)CCN 225465673 UFBQJLDWTLCMCT-NXEZZACHSA-N 212.337 1.666 0 50 BDAA COc1ccc2c(c1)CCN(CCC(=O)O)CC2 95377898 HVSBGVIGKDGUSO-UHFFFAOYSA-N 249.310 1.571 0 50 BDAA CCc1nn(C)c2[nH]nc(NC(=O)C3(C)CC3)c12 124567267 HRWSIDHWFIJGIX-UHFFFAOYSA-N 247.302 1.597 0 50 BDAA CC1(C)CC2(CC(C)(C)OC2=O)C(=O)O1 171080 IONYILFUJPGGFI-UHFFFAOYSA-N 212.245 1.424 0 50 BDAA biogenic Cc1ccc(C(=O)N[C@@H]2CCSC2=O)cc1 271623 IRZBZLHRVXYWPV-SNVBAGLBSA-N 235.308 1.757 0 50 BDAA O=C(O)[C@H]1CC=CC[C@H]1C(=O)Nc1ccccn1 398305 NAAOFYSESODFQG-ZJUUUORDSA-N 246.266 1.687 0 50 BDAA CCNS(=O)(=O)c1cc(Cl)ccc1OC 528393 TVNRHGLWNZWIFZ-UHFFFAOYSA-N 249.719 1.647 0 50 BDAA O=C(NC1CCCCCC1)c1cnccn1 804486 ARBBBIIFMZCNQJ-UHFFFAOYSA-N 219.288 1.929 0 50 BDAA CNc1ncc(Br)cc1C(=O)O 4228123 BHDCLIQXRHJKMG-UHFFFAOYSA-N 231.049 1.584 0 50 BDAA in-vitro COCC(=O)Nc1cc(F)cc(F)c1 4740674 RJNUFAQABNBWKB-UHFFFAOYSA-N 201.172 1.550 0 50 BDAA Clc1cccc(CNc2nn[nH]n2)c1 4998030 ULISKQZVGRTVTB-UHFFFAOYSA-N 209.640 1.465 0 50 BDAA Cc1c[nH]c(-c2noc(C(C)(C)F)n2)n1 864097262 REZZSZWSIVUYOF-UHFFFAOYSA-N 210.212 1.973 0 50 BDAA CCCN(Cc1cccnc1)C(=O)[C@@H]1CCNC1 55052546 VUUTWURZQBBSDX-CYBMUJFWSA-N 247.342 1.430 0 50 BDAA COC(=O)c1cc(=O)c2ccc(C)cc2o1 65363112 QQMOYEILAODHDT-UHFFFAOYSA-N 218.208 1.888 0 50 BDAA CCNc1ccnc(N(C)Cc2nc(C)c[nH]2)n1 65468939 IVJPRWYVTZMENG-UHFFFAOYSA-N 246.318 1.576 0 50 BDAA CC(=O)[C@@](C)(O)CN(C)Cc1cccc(C)n1 331319296 KEPJTTHCTJNDEM-ZDUSSCGKSA-N 236.315 1.162 0 50 BDAA Cc1cccc(C)c1NC(=O)CN1CCCC1=O 3788 NGHTXZCKLWZPGK-UHFFFAOYSA-N 246.310 1.864 0 50 BDAA biogenic,world O=C1CSC(Nc2ccc(F)cc2)=N1 12399156 ABBIJUYBGHHPFV-UHFFFAOYSA-N 210.233 1.867 0 50 BDAA in-vitro C[C@@H](CO)NC(=O)C1CCC(F)(F)CC1 127105314 YGRJJVYFQJDJOL-ZETCQYMHSA-N 221.247 1.309 0 50 BDAA O=S1(=O)N=C(O)c2cccc3cccc1c23 34580137 JIBDPKQMYWLNGM-UHFFFAOYSA-N 233.248 1.847 0 50 BDAA C[C@H](N[C@@H]1CCC(=O)N[C@H]1C1CC1)C1CCC1 366922529 ALSLVESTCYOZHM-BHYNMZESSA-N 236.359 1.822 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@]12CCNC2 75824172 OJDKDBHLSUSOBW-NSHDSACASA-N 212.293 1.359 0 50 BDAA CCCCS(=O)(=O)N[C@H]1CN(CC)C[C@H]1C 257365983 FAMMSCMQDDMGLN-MNOVXSKESA-N 248.392 1.046 0 50 BDAA CC(C)n1ccc(C(=O)NCCn2cccc2)n1 81785078 DIRGCVCJUIHTAH-UHFFFAOYSA-N 246.314 1.696 0 50 BDAA Cc1cccc(OC[C@@H](O)CC(=N)N)c1 96027748 FAJPAQASPWDIFL-VIFPVBQESA-N 208.261 1.061 0 50 BDAA CC(C)c1cnc(N2CC[C@H](CN(C)C)C2)nc1 670455117 ZKZRHHGEJQADCA-GFCCVEGCSA-N 248.374 1.988 0 50 BDAA CC1(C)C[C@](C)(NC[C@@H]2CCC=CO2)C(=O)O1 685945151 YNTNOEGNGLZQCM-GWCFXTLKSA-N 239.315 1.753 0 50 BDAA CO[C@@H]1C[C@H](c2ncc[nH]2)N(Cc2cnc[nH]2)C1 888079238 NTOJZQCJPZIHOO-GHMZBOCLSA-N 247.302 1.095 0 50 BDAA Cc1ocnc1C(=O)N1CCNc2ncccc21 1776006478 UHLDMEPERLJODP-UHFFFAOYSA-N 244.254 1.450 0 50 BDAA C=CC(=O)N1CCC[C@@]2(CCSC2)C1 1336702081 NSQZTMAGEQZJOT-LLVKDONJSA-N 211.330 1.918 0 50 BDAA C=CC(=O)N[C@@H](CC)C(=O)c1ccccc1 1346098941 FQDNYSXWMOGRSK-NSHDSACASA-N 217.268 1.950 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H](O)C(F)(F)C1 96372359 MKRJRMARSARGCB-LURJTMIESA-N 223.219 1.233 0 50 BDAA in-vitro CC(C)(C)c1csc(CCNC(=O)CN)n1 170049115 FYQZNSOSDKHHML-UHFFFAOYSA-N 241.360 1.058 0 50 BDAA CO[C@@](C)(C1CC1)[C@@H](C)N=c1nc(C)[nH]s1 408521369 QXCGNNDMKKDRHJ-RDDDGLTNSA-N 241.360 1.884 0 50 BDAA Cn1cc(CN2CCOCc3ccccc32)cn1 280501958 QUZYNNWBDIOXIM-UHFFFAOYSA-N 243.310 1.957 0 50 BDAA CO[C@H]1CN(C(=O)c2ccon2)CC[C@H]1C 187772112 BNVTUARFWZGBIS-SCZZXKLOSA-N 224.260 1.172 0 50 BDAA CC(C)(C)CCNC[C@@]1(O)CCSC1 188091165 VGCYLRADHVUZGY-NSHDSACASA-N 217.378 1.880 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H](CO)C(F)(F)C1 199834523 OEMRLSZFXVVDLS-SSDOTTSWSA-N 237.246 1.481 0 50 BDAA in-vitro Cc1ccc([C@@H](O)[C@@H](C)n2ccnn2)cc1 699127283 VOORTLAXJKCPOJ-PWSUYJOCSA-N 217.272 1.881 0 50 BDAA CSCCn1ccnc1-c1cnc[nH]1 1875243165 TUIUWGXFNAUPTD-UHFFFAOYSA-N 208.290 1.636 0 50 BDAA O=C(O)C[C@@H](Nc1cccc(Cl)c1)C(=O)O 212991796 SMPJOKCQDOLKJJ-MRVPVSSYSA-N 243.646 1.680 0 50 BDAA OCc1cccc(Br)c1CO 115618939 PVFHKOWTRSYSKO-UHFFFAOYSA-N 217.062 1.434 0 50 BDAA N[C@H]1CCN(Cc2ccccc2)CC1(F)F 118360057 UYGYDHWSKUCHFY-NSHDSACASA-N 226.270 1.855 0 50 BDAA in-vitro O=C1CC[C@H](C(=O)Nc2ccccc2F)N1 6658237 DRUIRMDCDQEFBD-SECBINFHSA-N 222.219 1.043 0 50 BDAA in-vitro CCCN(CC(=O)O)C(=O)[C@@H]1C[C@H]1C1CC1 133717420 SCOOWJIBCHYZHL-VHSXEESVSA-N 225.288 1.356 0 50 BDAA OCCn1cnc(-c2ccc3ncccc3c2)n1 1857714755 KOTYABYZZXMGME-UHFFFAOYSA-N 240.266 1.486 0 50 BDAA CC[C@H]1CN(Cc2ccccc2)CCN1 23363468 CTPKPBTULPZITK-ZDUSSCGKSA-N 204.317 1.870 0 50 BDAA in-vitro C[C@H]1CCCCN1C(=O)N1CCOCC1 30267 FLEIZTSEYWQEHP-JTQLQIEISA-N 212.293 1.313 0 50 BDAA Nc1ccc(C(=O)NC2CCCC2)cc1 873670 RYWXWLQEGTXUCU-UHFFFAOYSA-N 204.273 1.941 0 50 BDAA in-vitro O=C(O)[C@H](O)c1c(O)ccc2ccccc12 3884043 KIJIBKVYISSOOB-LLVKDONJSA-N 218.208 1.663 0 50 BDAA in-vitro C=CC(=O)N[C@@H](Cc1ccccc1)c1ncon1 1262556027 UBMBWVKVFAJWHT-NSHDSACASA-N 243.266 1.656 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H](N)CCC12CC2 1857783370 ISPMXPYRMPANCU-SECBINFHSA-N 226.320 1.877 0 50 BDAA CC(C)OC[C@@H](C)NC[C@@]1(O)CCSC1 225718057 GARZSNNVODULDG-MNOVXSKESA-N 233.377 1.258 0 50 BDAA CC[C@](C)(CCO)NCc1c[nH]nc1C 230221959 XPHDPKNCKXILSE-LLVKDONJSA-N 211.309 1.359 0 50 BDAA CCC(=O)CCCN1CCC([C@@H](C)O)CC1 232852566 KUARRPCSZMIEFM-LLVKDONJSA-N 227.348 1.839 0 50 BDAA C[C@@H]1CCCN(CC(=O)NC[C@H]2CCCO2)C1 241515564 OGHGHPZBORJKGP-VXGBXAGGSA-N 240.347 1.014 0 50 BDAA NC[C@H]1CC[C@@H](NC(=O)NCc2ccccc2)C1 307647106 CIOBMRBHBUYTBA-QWHCGFSZSA-N 247.342 1.613 0 50 BDAA Cc1n[nH]c(SCCc2ccccc2)nc1=O 96287845 BODKIUXYWMOLCS-UHFFFAOYSA-N 247.323 1.808 0 50 BDAA Cc1cncnc1NCC1(n2cccn2)CC1 1354280283 UFXAHMOLSLMEAU-UHFFFAOYSA-N 229.287 1.583 0 50 BDAA Fc1ccccc1-n1cnnc1[C@@H]1CCNC1 216674681 DLTVCGODKPRJBZ-SECBINFHSA-N 232.262 1.483 0 50 BDAA O=C(O)CCCNC(=O)c1ccccc1 2008743 BOZHPKGNNJPZKV-UHFFFAOYSA-N 207.229 1.281 0 50 BDAA in-vitro O=C(O)COc1ccc(F)cc1-c1ccno1 2511178 PJHKJGBSUVCXJB-UHFFFAOYSA-N 237.186 1.944 0 50 BDAA Brc1cccc(N2CCNCC2)c1 2529849 DOYNABJKDZARLF-UHFFFAOYSA-N 241.132 1.859 0 50 BDAA in-vitro CC(=O)c1c(Br)cnn1C 2536685 DSOXXTVBGWJNLF-UHFFFAOYSA-N 203.039 1.385 0 50 BDAA in-vitro c1ccc2c(N3CCNCC3)nsc2c1 2568290 KRDOFMHJLWKXIU-UHFFFAOYSA-N 219.313 1.706 0 50 BDAA world Cc1cc(OCCNCCO)cc(C)c1Cl 2932066 IZQWEMQVQGNPDR-UHFFFAOYSA-N 243.734 1.918 0 50 BDAA CC1(C)Cc2ccccc2C(NCCC(=O)O)=N1 4008755 KHJUAUGETKHIEI-UHFFFAOYSA-N 246.310 1.832 0 50 BDAA biogenic O=C(O)[C@]1(Cc2ccccc2F)CCCN1 4240943 BWPBAGONMSRISC-GFCCVEGCSA-N 223.247 1.575 0 50 BDAA C[C@@H](NC(=O)C1CCCC1)[C@H]1CCCO1 6700396 BMYPTNSDCPURAO-MWLCHTKSSA-N 211.305 1.860 0 50 BDAA O=Cc1ccc(OC2CCNCC2)cc1 2563764 SWOUPUJHCPEVHS-UHFFFAOYSA-N 205.257 1.630 0 50 BDAA C[C@H](CC(=O)O)CC(=O)N1C[C@@H](C)O[C@H](C)C1 101777788 QUPIUYNKDWUNKQ-IVZWLZJFSA-N 243.303 1.123 0 50 BDAA CC(C)NC(=O)[C@@H]1Cc2ccccc2O1 11690061 WVHWEBQYUWKGKL-NSHDSACASA-N 205.257 1.515 0 50 BDAA C[C@@H]1CC=C2C(=O)OC[C@@H]2CC2(C1)OCCO2 38418100 SEOAZQSZBYXURE-ZJUUUORDSA-N 238.283 1.649 0 50 BDAA O=C(O)CSCc1ccc(C(=O)O)o1 177196 UDBZYJKNBFOHTQ-UHFFFAOYSA-N 216.214 1.296 0 50 BDAA COc1ccc(NC(C)=O)cc1C(C)=O 161555 AASQAKHOJXFRMC-UHFFFAOYSA-N 207.229 1.856 0 50 BDAA Cc1ccnc(-c2ccc(C(N)=O)cc2)n1 32590225 XFYINYIJJRPPRD-UHFFFAOYSA-N 213.240 1.551 0 50 BDAA CC(C)(C)OC(=O)Nc1ncc(CN)s1 35904877 BJBOIRJERIUSFM-UHFFFAOYSA-N 229.305 1.949 0 50 BDAA Cc1ccccc1[C@H]1C[C@H]1C(=O)NCCC(=O)O 237682962 TZLIGMOMYQKHHF-VXGBXAGGSA-N 247.294 1.689 0 50 BDAA O=C(O)[C@@H]1C[C@H](Sc2ccccc2)CN1 34519375 PCIUUPKYZVILEM-UWVGGRQHSA-N 223.297 1.594 0 50 BDAA in-vitro O=S(=O)(N1CCC1)N1CCC[C@H]2CCC[C@H]21 334396614 CGGGPEKFWVNIMG-GHMZBOCLSA-N 244.360 1.201 0 50 BDAA CC1(C)[C@@H]2CN(S(=O)(=O)CCC3CC3)C[C@H]21 334332821 RUNLLAHDRUCOSR-GHMZBOCLSA-N 243.372 1.704 0 50 BDAA CC1(C)C[C@@H]1C(=O)N[C@H]1CC12CCOCC2 334771210 PFVZVIIULPVQCX-ZJUUUORDSA-N 223.316 1.718 0 50 BDAA FC[C@@H]1CN(Cc2ccsc2)CCO1 334866114 WUJKFIJGLZMRMX-SNVBAGLBSA-N 215.293 1.918 0 50 BDAA COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](C)N1 35388761 WZHYQHKXXRMALW-QPUJVOFHSA-N 244.294 1.916 0 50 BDAA biogenic,in-vitro Fc1ccc2c(c1)CC1(CCNCC1)O2 79065685 QAJSCZSRUBMWMH-UHFFFAOYSA-N 207.248 1.883 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2CC[C@@H]1CC2=O 84312165 AUKQEIHIPOHGHN-RKDXNWHRSA-N 225.288 1.975 0 50 BDAA O=C1Nc2ccccc2[C@]2(CCCNC2)O1 225122868 RSDLNDSQNZACJE-GFCCVEGCSA-N 218.256 1.827 0 50 BDAA CO[C@H]1CCN(c2ccc(C(=O)O)cc2)C1 143160337 JNFDUAIWZYGOSH-NSHDSACASA-N 221.256 1.610 0 50 BDAA COCCNC(=O)c1ccc(-c2ccoc2)o1 534637145 UZGIDLUSSFBJAV-UHFFFAOYSA-N 235.239 1.916 0 50 BDAA Cc1cnn(CCNC(=O)C[C@H]2CC2(F)F)c1 534632603 QCSUNJUIVJLDPY-VIFPVBQESA-N 243.257 1.353 0 50 BDAA C[C@@H]1[C@@H](O)CN1C(=O)OCc1ccccc1 710676207 RRBGNZSVKCRDFF-KOLCDFICSA-N 221.256 1.388 0 50 BDAA Cn1cncc1-c1noc(C(F)F)c1C(=O)O 675057399 GCGHMGYRYFISNP-UHFFFAOYSA-N 243.169 1.711 0 50 BDAA CC(C)CC(=O)[C@@H]1CCCN(S(C)(=O)=O)C1 689694891 JZHPLROHSPMSRW-SNVBAGLBSA-N 247.360 1.273 0 50 BDAA FC(F)c1cc(Br)cn2nnnc12 1875347170 JOMUCZMRSDGJCK-UHFFFAOYSA-N 249.018 1.824 0 50 BDAA Brc1nsc2nccnc12 72187487 AFCJQWPCRDUHNK-UHFFFAOYSA-N 216.063 1.849 0 50 BDAA in-vitro Cc1cnccc1CNC(=O)c1nccn1C 778272075 PHGCOTXHPGPJAL-UHFFFAOYSA-N 230.271 1.054 0 50 BDAA C=CC(=O)N1CC[C@H](CC(=O)O)C(F)(F)CC1 1776004623 MYIHBAGEZFBONP-MRVPVSSYSA-N 247.241 1.521 0 50 BDAA Cn1ncc(Br)c1CCCC=O 196810244 FNFLYESVBAQUNI-UHFFFAOYSA-N 231.093 1.704 0 50 BDAA COc1cccc(-n2cc(CN)cn2)c1 19088473 KQJJFDIEMLIASM-UHFFFAOYSA-N 203.245 1.340 0 50 BDAA in-vitro Cc1nc(I)cn1C 146042065 LFGKFJFTXCFJLV-UHFFFAOYSA-N 222.029 1.333 0 50 BDAA CCc1ncc(NC(=O)[C@H](C)COC)cn1 155742803 IPJKNMNMCLJYAU-MRVPVSSYSA-N 223.276 1.260 0 50 BDAA COc1ccc([C@@H](N)CO)c2ccccc12 12404637 COSARAPTEFAJJY-LBPRGKRZSA-N 217.268 1.841 0 50 BDAA in-vitro CCOC(=O)[C@@H](CNC)Cc1ccc(C)cc1 12649757 CFRDAGBUYJXANB-CYBMUJFWSA-N 235.327 1.936 0 50 BDAA Cc1ccc(C(=O)NCCN(C)C)s1 16602792 DPPVSKMGOQVENW-UHFFFAOYSA-N 212.318 1.348 0 50 BDAA COC[C@H](C)NC(=O)c1ccc(F)c(F)c1 16626767 WELSHRLWJUIUKA-ZETCQYMHSA-N 229.226 1.730 0 50 BDAA CC(C)C[C@@H](N)c1nnc2ccccn12 19480744 STGGMMMPXMVMBT-SECBINFHSA-N 204.277 1.775 0 50 BDAA Cc1c(C(=O)O)nnn1-c1ccccc1 234666 RRHCZOBPABYIJZ-UHFFFAOYSA-N 203.201 1.274 0 50 BDAA in-vitro COc1cccc(N2C[C@@H](C(=O)O)CC2=O)c1 266686 UFHSYKGLJVRMNV-QMMMGPOBSA-N 235.239 1.133 0 50 BDAA in-vitro Cc1ccc(CNc2nc(=O)[nH]nc2C)cc1 114341 AHDCYYNQOXQLBP-UHFFFAOYSA-N 230.271 1.394 0 50 BDAA C/C=C(\C)CN1C[C@H](C(=O)O)[C@@H](C2CC2)C1 248001969 OCZKBZKBNGFLNR-NEIHAMAVSA-N 223.316 1.995 0 50 BDAA CN(CC1CCCCC1)C(=O)[C@H]1COC(=O)N1 253405256 IYXRVUAMVBWUCM-SNVBAGLBSA-N 240.303 1.134 0 50 BDAA O=C(O)c1ccc(N2CCC(O)CC2)cc1 20080046 SZZFHKZWXOEDBA-UHFFFAOYSA-N 221.256 1.346 0 50 BDAA in-vitro CC(C)(C)OC(=O)N[C@@H]1CC[C@@H]2CNC[C@@H]21 36379919 HODGRZURVLFVKM-KXUCPTDWSA-N 226.320 1.509 0 50 BDAA in-vitro c1cn(C[C@@H]2COCCO2)c(C2CCCC2)n1 1875241153 POMTYOQKQAHSJK-GFCCVEGCSA-N 236.315 1.956 0 50 BDAA CCN(CC(F)F)C(=O)c1cc(C)nc(O)c1 273425906 UBHOKHOFCZFIBC-UHFFFAOYSA-N 244.241 1.823 0 50 BDAA Cc1cccc(CCN(C)C[C@H]2CCOC2)n1 564895107 AGDYXNLLJBTWCZ-CYBMUJFWSA-N 234.343 1.901 0 50 BDAA O=C(N[C@H]1C[C@H](C(=O)O)C1)[C@H]1CC=CCC1 580785931 TWXTWHDVIVWBDH-GUBZILKMSA-N 223.272 1.322 0 50 BDAA CCOC(=O)C1(CF)CCC(=O)CC1 710676914 IUQCFJNLXJKVNB-UHFFFAOYSA-N 202.225 1.649 0 50 BDAA OC[C@@H]1CCCC2(CCC3(CC2)OCCO3)O1 953119733 MPRDAEBEUGBUII-NSHDSACASA-N 242.315 1.604 0 50 BDAA COC(=O)[C@H]1N=C(c2ccccc2)O[C@H]1C 120345 YBKQIWQAEPMIFG-WPRPVWTQSA-N 219.240 1.394 0 50 BDAA CN1CCC[C@@H](OC(=O)c2ccco2)C1 187980 KTNFUDPJGVBBNF-SECBINFHSA-N 209.245 1.531 0 50 BDAA CCOC(=O)c1cnc(SCC)nc1N 402539 ODFLPYCOQXPONS-UHFFFAOYSA-N 227.289 1.348 0 50 BDAA in-vitro O=C(O)CC[C@H]1COc2ccccc2O1 613246 RSELCPGRYREMTC-QMMMGPOBSA-N 208.213 1.691 0 50 BDAA CCn1ncc(Br)c1CN 2537529 BTUXJKUWEKBRGC-UHFFFAOYSA-N 204.071 1.124 0 50 BDAA O=C(O)[C@@H]1C[C@@H](Cc2cccc(F)c2)CN1 4241313 RGFRGRZSMVXTLF-KOLCDFICSA-N 223.247 1.431 0 50 BDAA Cn1nnc(NCc2c(F)cccc2Cl)n1 4682093 VODNSMHFIKQMCX-UHFFFAOYSA-N 241.657 1.615 0 50 BDAA COc1ccccc1C[C@@H]1C(=O)C2CCN1CC2 54958160 GJYGDTXXORLHBB-CYBMUJFWSA-N 245.322 1.901 0 50 BDAA Cc1ccc(C(=O)NCc2cccnc2)cc1N 20194764 TZQXDHHAQXXISM-UHFFFAOYSA-N 241.294 1.902 0 50 BDAA CCCc1n[nH]c(=O)n1Cc1ccccc1F 65371912 YZQCKQDCFWIUBK-UHFFFAOYSA-N 235.262 1.711 0 50 BDAA C=CC(=O)N1CC2(CCC2)[C@@H]1C1CCOCC1 863971190 IFDTZVKQRDFQRM-ZDUSSCGKSA-N 235.327 1.980 0 50 BDAA CC(C)(C)NC(=O)c1ccnn1C(F)F 2781041 PCXFXXPGHZJZQQ-UHFFFAOYSA-N 217.219 1.807 0 50 BDAA COC(=O)c1cc(-c2ccc3c(c2)OCO3)n[nH]1 4243780 TXRHHGNWAVUALM-UHFFFAOYSA-N 246.222 1.592 0 50 BDAA O=C(c1cc(F)c[nH]1)N1CCCCCO1 334166001 AKWUHNXNCGOGQI-UHFFFAOYSA-N 212.224 1.712 0 50 BDAA COc1cncc(Br)c1N 214416242 ZZLHBCFKRHYIRX-UHFFFAOYSA-N 203.039 1.435 0 50 BDAA Cc1ocnc1C(=O)N[C@@H]1CC[C@@H](F)C1 334988099 HWHIZDASFBTPRR-HTQZYQBOSA-N 212.224 1.603 0 50 BDAA O=C(N[C@@H]1CCCSC1)[C@@H]1CC1(F)F 336221033 VUGSBWWEVYQCDK-RQJHMYQMSA-N 221.272 1.653 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@@H](F)[C@H](CN)C1 72267107 XGPKBQDMQMWFFR-RKDXNWHRSA-N 232.299 1.540 0 50 BDAA CC[C@@H]1CCCCCN1C(=O)CCCN 158312938 DQUXLSFGIWWLKJ-LLVKDONJSA-N 212.337 1.907 0 50 BDAA CCO[C@@H](C)C(=O)N(CC)CCn1cccn1 426518350 QHSPPFUODHNCPQ-NSHDSACASA-N 239.319 1.157 0 50 BDAA c1cncc(CCc2nc([C@H]3CCOC3)no2)c1 96164166 AMNCQJNDZCDODI-NSHDSACASA-N 245.282 1.754 0 50 BDAA C[C@H](Cn1ccnc1)NCc1cccc(CO)c1 534669292 UTYFEYHIMBSBBG-GFCCVEGCSA-N 245.326 1.554 0 50 BDAA c1nnn2c1CO[C@H]1CCN(C3CCCC3)C[C@@H]12 299800640 UKEBNXFNDLAPMY-STQMWFEESA-N 248.330 1.366 0 50 BDAA C[C@H]1CCCN(C2CC(C(=O)O)C2)[C@@H]1C 725377223 KSDNRIRRIHVLPS-IZUQBHJASA-N 211.305 1.970 0 50 BDAA C=CC(=O)N1CCC2(CCOCC2)[C@H]1C 952884956 VLWMYBILBDTZBM-SNVBAGLBSA-N 209.289 1.590 0 50 BDAA Cc1ccc(N2CCC3(CCNCC3)CC2)nn1 71747287 DHZSYHONIMMCDV-UHFFFAOYSA-N 246.358 1.755 0 50 BDAA COC(=O)c1cc(=O)c2ccc(C)c(C)c2[nH]1 38537245 UFHWJOTXZOPDAV-UHFFFAOYSA-N 231.251 1.932 0 50 BDAA in-vitro CCOc1ccc(C)cc1S(=O)(=O)NC 41105630 OKJXDECOLRKICF-UHFFFAOYSA-N 229.301 1.302 0 50 BDAA COc1ccc(CSC[C@H](O)CO)cc1F 86660676 ZXLCLMVNRIJOJG-SECBINFHSA-N 246.303 1.421 0 50 BDAA COC(=O)[C@@H]1CCN(C(=O)C2CC2)C[C@H]1C 170610028 QUZUYVMFCKBICX-PSASIEDQSA-N 225.288 1.054 0 50 BDAA CC(C)(O)CSc1nccn2ccnc12 170618017 KKZWCWBLSAGPFX-UHFFFAOYSA-N 223.301 1.592 0 50 BDAA CCn1ncnc1CN1CCC[C@@H]1CSC 170615844 RZWXJSFKEYVVDQ-SNVBAGLBSA-N 240.376 1.625 0 50 BDAA COC(CNC(=O)[C@@H](C)c1ccccc1)OC 217632233 CUPMJUUHJZDQAP-JTQLQIEISA-N 237.299 1.525 0 50 BDAA C[C@H](O)[C@H]1C[C@H](C)CCN1Cc1nccn1C 408514337 IZKHNNHQXSJGIC-GRYCIOLGSA-N 237.347 1.401 0 50 BDAA CCCCS(=O)(=O)N[C@H]1CC[C@H](OC)C1 191046182 ODBVJSSQKWKDCP-UWVGGRQHSA-N 235.349 1.273 0 50 BDAA Cc1cnc(CN(C2CCC2)[C@H](C)C(=O)O)nc1 659795218 SILCEPFATNEQRL-SNVBAGLBSA-N 249.314 1.613 0 50 BDAA COC(=O)Cc1c(C)nc2ccccn12 1267971643 HUIWGFMUVRECFN-UHFFFAOYSA-N 204.229 1.358 0 50 BDAA COc1ccc(CNc2ncn[nH]2)cc1OC 2476252 RKTTWNYBIKNUOS-UHFFFAOYSA-N 234.259 1.434 0 50 BDAA CC(C)(C)OC(=O)N1CCCC[C@@H](CN)C1 117941062 QTTMMHODJVCZPK-JTQLQIEISA-N 228.336 1.982 0 50 BDAA in-vitro O=C(O)[C@@H]1CCN(c2ccc(F)cc2)C1=O 6863316 GKKWONDBUXUCHF-SECBINFHSA-N 223.203 1.263 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CC[C@H]2CN[C@H]2C1 12506739 VGJOEEIXDPWTAZ-IUCAKERBSA-N 212.293 1.215 0 50 BDAA in-vitro CN(C)C(=O)CNC(=O)OCc1ccccc1 26395750 ZBXKXNUETNSWGE-UHFFFAOYSA-N 236.271 1.001 0 50 BDAA in-vitro CC(C)(N)CNc1ncnc2ccc(F)cc12 261983267 IYHIVSVCOYYRAC-UHFFFAOYSA-N 234.278 1.918 0 50 BDAA O=Cc1n[nH]c2ncc(Br)cc12 35569707 WKKVMEWVAZFYPO-UHFFFAOYSA-N 226.033 1.533 0 50 BDAA in-vitro NCCOc1ccccc1Br 11945817 UWRFNXLTMNVOTG-UHFFFAOYSA-N 216.078 1.787 0 50 BDAA O=C1NC(=O)/C(=C\c2ccc(O)c(Cl)c2)N1 13942006 NTGFRCCWVXVTOT-QPJJXVBHSA-N 238.630 1.226 0 50 BDAA O=C1C(=O)N(CN2CC=CCC2)c2ccccc21 19202017 BNPFLWACFPMAER-UHFFFAOYSA-N 242.278 1.435 0 50 BDAA O=c1nc[nH]c2ncc(Br)cc12 36243900 CEIXKKYHWOYPLV-UHFFFAOYSA-N 226.033 1.081 0 50 BDAA in-vitro O=C(O)[C@H]1CC(=O)N(c2cccc(Cl)c2)C1 139277 PBIAEAYJEYOSMG-ZETCQYMHSA-N 239.658 1.778 0 50 BDAA in-vitro C[C@H]1C(=O)COCCN1C(=O)OC(C)(C)C 307625325 SKZKAWFIPIMDPA-QMMMGPOBSA-N 229.276 1.211 0 50 BDAA in-vitro O=C(NCc1ccccc1)C1CCNCC1 2555568 KKXCMMIWHOYQCM-UHFFFAOYSA-N 218.300 1.302 0 50 BDAA in-vitro CC(=O)Nc1ccc(C2=NNC(=O)C[C@H]2C)cc1 13587284 GDZXNMWZXLDEKG-MRVPVSSYSA-N 245.282 1.505 0 50 BDAA world CC(C)(C)OC(=O)N1CC[C@@H]2C[C@@]21C(=O)O 20285666 ALUFNEQAPCLIBB-HQJQHLMTSA-N 227.260 1.471 0 50 BDAA in-vitro COc1ccccc1[C@@H]1CCN([C@@H](C)C(=O)O)C1 262413592 YKJAYSLUDHTAAO-WDEREUQCSA-N 249.310 1.958 0 50 BDAA Cc1ccc([C@H](C)C(=O)NCCNC2CC2)cc1 170048219 QQHCIZKFNNEHDS-LBPRGKRZSA-N 246.354 1.967 0 50 BDAA CN(CCCCCO)c1ncnc2[nH]ccc12 278598395 FBAOBLBSYMKOPM-UHFFFAOYSA-N 234.303 1.557 0 50 BDAA Cc1occc1-c1noc([C@@H]2CNCCOC2)n1 700453173 ZUZQKKUZRVDMQE-SECBINFHSA-N 249.270 1.341 0 50 BDAA Cc1nc2c(=O)oc3ccccc3c2n1C 258889 UWWXJFBGUOWUKM-UHFFFAOYSA-N 214.224 1.988 0 50 BDAA Cc1cccc[n+]1CC[n+]1ccccc1C 392388 JAEHESUAUUCXGT-UHFFFAOYSA-N 214.312 1.579 0 50 BDAA CS(=O)(=O)CC(=O)C1CCCCC1 392680 ICPLCGJMZSMPLX-UHFFFAOYSA-N 204.291 1.180 0 50 BDAA COc1ccccc1N[C@@H]1C=CS(=O)(=O)C1 1184394 QEYUTMBQHSYVOF-SECBINFHSA-N 239.296 1.418 0 50 BDAA CC[C@H](C)NC(=O)C(=O)Nc1ccccc1F 2847169 JSKQZADSGYLZJQ-QMMMGPOBSA-N 238.262 1.679 0 50 BDAA C=CC(=O)Nc1cc([C@@H]2CCCO2)nn1C 863971207 JCBMQPHQPXZRSV-VIFPVBQESA-N 221.260 1.396 0 50 BDAA CC(C)Cc1nn2c(=O)cc(O)nc2s1 9761239 BNDDABFHBILUOP-UHFFFAOYSA-N 225.273 1.055 0 50 BDAA NS(=O)(=O)c1cnc(Cl)c(Cl)c1 26459560 MSUQCJKXHIGCMN-UHFFFAOYSA-N 227.072 1.036 0 50 BDAA in-vitro COC(=O)[C@@H]1CNC[C@H]1c1ccc(F)cc1F 117531851 OIUJTHGEWAFCET-VHSXEESVSA-N 241.237 1.441 0 50 BDAA c1ccc(-c2cncnc2N2CCOCC2)cc1 432164391 DHYWZGHMNRSWHN-UHFFFAOYSA-N 241.294 1.980 0 50 BDAA CCCn1c([C@@H](C)OC(C)C)n[nH]c1=O 65434729 MQTCVVBGLVBEOU-MRVPVSSYSA-N 213.281 1.467 0 50 BDAA C[C@H](C(=O)O)N1Cc2ccccc2C1=O 170226 XBPWPQBDGZFHQI-SSDOTTSWSA-N 205.213 1.116 0 50 BDAA in-vitro C[C@H](CN1CCC(=O)NC1=O)c1ccccc1 131728787 DEFGLIOFUQCFEX-SNVBAGLBSA-N 232.283 1.732 0 50 BDAA COc1ccncc1NC(=O)[C@@]1(C)C[C@H]1F 335043887 USMLULWJOWHGGY-KOLCDFICSA-N 224.235 1.777 0 50 BDAA O=C(O)CCNC(=O)NC[C@@H]1C[C@H]2CC[C@H]1C2 252448608 YPQQUXSGSJXMPS-GUBZILKMSA-N 240.303 1.197 0 50 BDAA COC(C)(C)C(=O)NCC1(CO)CCCC1 187003658 CJRWWTRLODGUBC-UHFFFAOYSA-N 229.320 1.080 0 50 BDAA Cc1nc(I)ccc1O 71254785 KJIFHCTXFFMUIH-UHFFFAOYSA-N 235.024 1.700 0 50 BDAA CC(C)(C)OC(=O)N1CCC[C@@](F)(C(=O)O)C1 79033336 BUOPUFGUVSXFRG-NSHDSACASA-N 247.266 1.810 0 50 BDAA CC(C)c1cc(CN(C)C(=O)c2cn[nH]c2)on1 215455277 DTCFJYQCGGXAKF-UHFFFAOYSA-N 248.286 1.793 0 50 BDAA COc1ccc([C@@H]2CCCN(C)C2)cn1 48564121 IEUVJJGBKMXGRU-LLVKDONJSA-N 206.289 1.899 0 50 BDAA Cc1nc2c([nH]1)CN(C(=O)[C@@]1(C)CCCO1)CC2 426489590 HPKZXPUTACKGFR-CYBMUJFWSA-N 249.314 1.172 0 50 BDAA O=C(NCCn1cccc1)[C@@H]1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]21 426581059 XOSPSWCJZQKCKG-SIMOQEFBSA-N 244.338 1.896 0 50 BDAA CC[C@@H]1CCN1C(=O)CCc1c[nH]cn1 293901994 FVJCSWPCTSIMQI-SNVBAGLBSA-N 207.277 1.353 0 50 BDAA CC1=C(C)[C@H](O)N(C[C@@H]2CCCCO2)C1=O 334162927 HGDFFUDYHLFFHN-QWRGUYRKSA-N 225.288 1.053 0 50 BDAA CN1[C@H]2CC[C@@H]1CN(c1nnc(C3CC3)o1)CC2 95377000 DXMLNEBJVDQILY-WDEREUQCSA-N 248.330 1.620 0 50 BDAA C[C@]1(O)C[C@@H](NC(=O)c2cc[nH]c3nccc2-3)C1 1150972724 JPWQMDGZVXJCFL-KTLJEJPDSA-N 245.282 1.158 0 50 BDAA O=C(O)c1nccc(OCC(F)(F)F)n1 380034588 RMVDTUUDXSUXML-UHFFFAOYSA-N 222.122 1.116 0 50 BDAA CNc1cc(S(=O)(=O)N(C)C)ccc1Cl 725259735 HOFGICRUCFOZRY-UHFFFAOYSA-N 248.735 1.632 0 50 BDAA Cc1ncc(C(C)C)c(N[C@H]2COC[C@@H]2O)n1 584898237 DBNGWPNZLFOIPD-QWRGUYRKSA-N 237.303 1.080 0 50 BDAA Cc1nc(C(=O)N(C)C[C@H]2CCOC2)cs1 670454181 FADJIFJPZBQLTQ-SECBINFHSA-N 240.328 1.560 0 50 BDAA Fc1nccnc1I 71792917 ZGDOFCZYQIJHRG-UHFFFAOYSA-N 223.976 1.220 0 50 BDAA in-vitro C[C@H](O)COc1ncnc2cccc(F)c12 888096202 NSCUKKJMZGFVHB-ZETCQYMHSA-N 222.219 1.529 0 50 BDAA C=CC(=O)NCc1ccnn1CC(F)(F)F 1776005424 IRFOMECAYRFYKG-UHFFFAOYSA-N 233.193 1.248 0 50 BDAA C[S@](=O)Cc1noc([C@@H]2CC=CCC2)n1 274045336 WSMBHILKMLIYDT-GLEZIHRCSA-N 226.301 1.772 0 50 BDAA CC[C@]1(CO)CCCN1C(=O)c1cncnc1C 275910555 RNDCZMBVEWOOJH-CYBMUJFWSA-N 249.314 1.162 0 50 BDAA Cc1c(CNc2cncc(F)c2)cnn1C 281780765 GPOPSUDGKIQBMT-UHFFFAOYSA-N 220.251 1.875 0 50 BDAA Cn1nccc1-c1nc(-c2ccccn2)no1 225386421 DNMJVQKIZLZDOS-UHFFFAOYSA-N 227.227 1.532 0 50 BDAA C[C@@H]1NC(=O)N(CCc2ccccn2)C(=O)[C@H]1C 1615548909 OATGKPKCMGSCQP-UWVGGRQHSA-N 247.298 1.201 0 50 BDAA O=C(c1ccc2c(c1)OCO2)N1CCCC1 282762 OHNMXDCVKSTQQF-UHFFFAOYSA-N 219.240 1.651 0 50 BDAA in-vitro C[C@@H]1CC(=O)NN1Cc1noc2c1CCCCC2 1875282531 IOGYLRKFMSMSSG-SECBINFHSA-N 249.314 1.569 0 50 BDAA NC(=O)Cc1cccc(Br)c1 16054451 JEYSSRJRKIAJIO-UHFFFAOYSA-N 214.062 1.477 0 50 BDAA in-vitro Cc1csc(NC(=O)N2C[C@H](C)[C@H](O)C2)n1 350512981 JLMBQGFLODRCJM-POYBYMJQSA-N 241.316 1.296 0 50 BDAA OCC/C=C\CCO[C@H]1CCCCO1 5031481 GDWHTYMAERZJCX-RFMOXSJOSA-N 200.278 1.858 0 50 BDAA c1ccc(-c2cnnc(N[C@H]3CCOC3)n2)cc1 11878756 RLFJJHWCZWDUJI-NSHDSACASA-N 242.282 1.739 0 50 BDAA c1cnc2[nH]c([C@H]3CNCCO3)cc2c1 19686703 OSIZYSXZNDMXDX-SNVBAGLBSA-N 203.245 1.224 0 50 BDAA CN1CCn2c(nc3cc(N)ccc32)C1 19894620 QSLZAFJIVSFWTD-UHFFFAOYSA-N 202.261 1.064 0 50 BDAA CCC1(C(=O)NCC(C)(C)O)CCOCC1 408144845 OCABLEMOMWBVOC-UHFFFAOYSA-N 229.320 1.080 0 50 BDAA COc1ccccc1-c1[nH]ncc1C(=O)O 8700074 QNZBKSMPPBMFMI-UHFFFAOYSA-N 218.212 1.784 0 50 BDAA in-vitro CCC[C@@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]21)c1nnn[nH]1 242047844 VQORVLYIYKGCQJ-RGOKHQFPSA-N 249.318 1.203 0 50 BDAA CC(F)(F)C(C)(C)C(=O)N[C@H]1C[C@@H](O)C1 335210922 PKPSDLYPXVVOKS-KNVOCYPGSA-N 221.247 1.307 0 50 BDAA O=C(c1nnc(-c2ccncc2)[nH]1)N1CCCC1 2325745358 KBDSHGDMBLWSCM-UHFFFAOYSA-N 243.270 1.103 0 50 BDAA C[C@@H]1N[C@H](C(=O)O)Cc2c1[nH]c1ccccc21 37830 ZUPHXNBLQCSEIA-CPCISQLKSA-N 230.267 1.828 0 50 BDAA endogenous,in-man O=C(O)c1ccccc1C(=O)Nc1nncs1 39981 IOENMCHKIDYJRV-UHFFFAOYSA-N 249.251 1.489 0 50 BDAA N[C@@H](Cc1c[nH]c2cccc(F)c12)C(=O)O 57328 DEBQMEYEKKWIKC-QMMMGPOBSA-N 222.219 1.261 0 50 BDAA in-vivo COC(=O)c1ccc(OCC(F)(F)F)nc1 77962 JJRKMEKLZZJTEU-UHFFFAOYSA-N 235.161 1.809 0 50 BDAA N=C(NCC(=O)O)c1cccc(C(F)(F)F)c1 167420 MWDXMCNARGSWAF-UHFFFAOYSA-N 246.188 1.705 0 50 BDAA biogenic Cc1ccc2c(c1)N([C@H](C)C(=O)O)C(=O)CO2 216551 YTLOBOSYWGKUEF-MRVPVSSYSA-N 235.239 1.194 0 50 BDAA C[C@H]1C[C@H](C(F)(F)F)n2ncc(C(=O)O)c2N1 377243 RGGRSXDCXFADGM-UJURSFKZSA-N 249.192 1.889 0 50 BDAA COc1cccc(N[C@H]2C=CS(=O)(=O)C2)c1 1236238 SOKNPLXBXVFFEO-JTQLQIEISA-N 239.296 1.418 0 50 BDAA C[C@H](O)CNC(=O)C12CC3CC(CC(C3)C1)C2 4126194 DLGQXFTYNRGCOX-BRZBPJHZSA-N 237.343 1.700 0 50 BDAA O=C1CCC[C@@H]1n1nc2ccccc2n1 6345382 ARSGFNQXLKEWRW-JTQLQIEISA-N 201.229 1.725 0 50 BDAA C[C@@H](O)[C@@H]1CCN(c2ccnc(Cl)c2)C1 227309302 IAUFALURVNOCDT-RKDXNWHRSA-N 226.707 1.942 0 50 BDAA C=CC(=O)N[C@H](c1cccnc1)C1CC1 863970214 FQAJTDMFBFQEMF-LBPRGKRZSA-N 202.257 1.835 0 50 BDAA O=C1C2CCN(CC2)[C@@H]1Cc1ccccc1O 55202066 OKDLAMMIKZVDRP-GFCCVEGCSA-N 231.295 1.598 0 50 BDAA biogenic CCCN1C(=O)C(=O)c2cc(C)ccc21 4866971 VFFQBMUPSVPUOR-UHFFFAOYSA-N 203.241 1.934 0 50 BDAA in-vitro CN(C(=O)Cc1cncs1)c1cnn(C)c1 331254698 UDWGVYOSFNMBSY-UHFFFAOYSA-N 236.300 1.082 0 50 BDAA CC1=CCN(C(=O)N[C@H](C)c2ccn(C)n2)CC1 333071808 AKNJPULRGYFOQK-LLVKDONJSA-N 248.330 1.843 0 50 BDAA COc1cccc(NC(=O)c2cn(C)nc2C)c1 1428586 PXSHMTNWMIIUSB-UHFFFAOYSA-N 245.282 1.989 0 50 BDAA C[C@@H](NC[C@@H]1CCC[C@H]1O)c1cc2n(n1)CCC2 333952227 ZTHIGPDZWOAJOT-UHIISALHSA-N 249.358 1.641 0 50 BDAA CN1C[C@@]2(CCN(Cc3ccccn3)C2)OC1=O 72418034 PLTWYCBPESSLDM-CYBMUJFWSA-N 247.298 1.108 0 50 BDAA Cn1cc(NC(=O)N2CC[C@H]3CCC[C@H]32)cn1 336514942 LMPKKZKRVUHPKA-MWLCHTKSSA-N 234.303 1.826 0 50 BDAA O=C(O)[C@H]1CCCN1C(=O)CCc1ccccn1 155798632 XZTGJZCISWJNEJ-LLVKDONJSA-N 248.282 1.090 0 50 BDAA O=C(NCc1ccccc1)[C@H]1CC12CCNCC2 70251844 JSXMLZRAZZKYTC-CYBMUJFWSA-N 244.338 1.693 0 50 BDAA CSc1ncc(CO)c(NC(C)C)n1 38997269 RDTSYZYODWFYEM-UHFFFAOYSA-N 213.306 1.511 0 50 BDAA CN(C)[C@@H]1CCCN(Cc2cccnc2N)CC1 72122611 UMDUCUYFCRMHPG-CYBMUJFWSA-N 248.374 1.580 0 50 BDAA Cc1c(Br)ccnc1C(=O)O 71864101 NBJMGJHLRQKYKX-UHFFFAOYSA-N 216.034 1.851 0 50 BDAA Cc1ccc(N2CCN(CCCN)CC2)cc1C 45796297 IAWRXRPLGYLTJB-UHFFFAOYSA-N 247.386 1.774 0 50 BDAA CC[C@@H](COC)NC(=O)c1cnc(C2CC2)nc1 97642053 YWSWQQJHUYCTKX-NSHDSACASA-N 249.314 1.509 0 50 BDAA CC(C)(C)OC(=O)N[C@H]1C=CC[C@H](C(=O)O)C1 95627576 WRDLRBISLUXLKZ-IUCAKERBSA-N 241.287 1.931 0 50 BDAA C[C@@H]1CN(CCC(=O)O)Cc2ccccc2O1 299762567 XHASICXSPPXOAA-SNVBAGLBSA-N 235.283 1.744 0 50 BDAA C=CC(=O)N[C@@H]1c2ccccc2CC[C@H]1N(C)C 1775994730 SXFLHHDJGXTRRR-UKRRQHHQSA-N 244.338 1.906 0 50 BDAA C=CC(=O)NCc1cc(F)c(C(=O)O)cc1F 1776004888 PXPWATWCROJIFU-UHFFFAOYSA-N 241.193 1.465 0 50 BDAA C=CC(=O)N[C@@H]1CCCC[C@H]1[S@@](=O)CC 1776000250 HRWYAQKMWPOCCO-FCHSOHFDSA-N 229.345 1.368 0 50 BDAA CC(C)Cc1nc([C@H]2CCO[C@@H]2C)n[nH]1 1776005379 IJCWSAFXWITMGB-BDAKNGLRSA-N 209.293 1.896 0 50 BDAA Nc1cn2cc(Br)ccc2n1 54957303 LAUJNLOJYLUKCP-UHFFFAOYSA-N 212.050 1.679 0 50 BDAA in-vitro C=CC(=O)N(C)Cc1noc(C2CC2)n1 1356519581 FLZUOCLUBNDQGB-UHFFFAOYSA-N 207.233 1.091 0 50 BDAA CN1C[C@H](c2nc([C@@H]3CC3(C)C)no2)CC1=O 273646121 CRFWAKBIVZADSW-SFYZADRCSA-N 235.287 1.529 0 50 BDAA CCOCCC(=O)N1CC[C@H](C(C)(C)O)C1 584888813 VWFPGXJWYIRILC-JTQLQIEISA-N 229.320 1.032 0 50 BDAA Cn1ncc(CONC(=N)Cc2ccccc2)n1 585084841 VGYCNKNPIGYZGB-UHFFFAOYSA-N 245.286 1.056 0 50 BDAA CCn1cc(OCc2nnc(C)s2)cn1 278761497 XGUGCDISKHYVJE-UHFFFAOYSA-N 224.289 1.642 0 50 BDAA Cc1ccc(F)c(CNc2nnn[nH]2)c1 170603100 KPPVXSNVKSCEEN-UHFFFAOYSA-N 207.212 1.259 0 50 BDAA OC[C@]1(F)CCCN(Cc2ccccc2)C1 212112923 CJVOLAVABCOJDC-ZDUSSCGKSA-N 223.291 1.983 0 50 BDAA O=C(NC[C@H]1CC[C@@H]2CCC[C@@H]21)c1cnn[nH]1 1857676062 CASYKQJBAYHCQR-AEJSXWLSSA-N 234.303 1.361 0 50 BDAA Cn1nc(C2CC2)c(Br)c1C(=O)O 118724586 ORZFGJPKBSGNMV-UHFFFAOYSA-N 245.076 1.758 0 50 BDAA O=C1CCC(=O)N1Cc1ccc(Cl)nc1 8729869 WYTBOWVCVWXTBM-UHFFFAOYSA-N 224.647 1.384 0 50 BDAA in-vitro CCC(CC)(CNC(=O)[C@H]1CCOC1)C(=O)O 137630437 CPZYACODHRBATC-VIFPVBQESA-N 243.303 1.030 0 50 BDAA COc1cccc(-n2cc([C@H](C)N)cn2)c1 19087991 LTQCPXKGRVPFPA-VIFPVBQESA-N 217.272 1.901 0 50 BDAA in-vitro C[C@H](N)C(=O)N1C[C@H](C)CN(C)c2ccccc21 154735010 XZVQHRQGOCHBGS-MNOVXSKESA-N 247.342 1.453 0 50 BDAA COC(=O)[C@H]1[C@H](c2ccccc2)CCN1C 396459885 SFDDNWOKNXAAAC-NWDGAFQWSA-N 219.284 1.647 0 50 BDAA CC(C)C(=O)NCc1ccc2c(c1)OCO2 5905999 XCDYYDBJCCNOAC-UHFFFAOYSA-N 221.256 1.688 0 50 BDAA O=C(N[C@H]1CCCNC1)OCc1ccccc1 4202834 GEHZGURGZRSODK-LBPRGKRZSA-N 234.299 1.665 0 50 BDAA in-vitro O=C1NCc2ccc(-c3cncnc3)cc2N1 1240375452 GQBBNNXDJKPHIS-UHFFFAOYSA-N 226.239 1.779 0 50 BDAA Fc1ccc(CN[C@@H]2CCCOCC2)nc1 309568395 LTOQCLIHIQXQPV-LLVKDONJSA-N 224.279 1.879 0 50 BDAA OC1(c2cn(-c3cccc(F)c3)nn2)CCC1 864633344 ADEVQLLRDNZHKR-UHFFFAOYSA-N 233.246 1.778 0 50 BDAA CC1(C)[C@H](C(=O)O)CC[C@@]1(C)C(=O)O 80853 LSPHULWDVZXLIL-WKEGUHRASA-N 200.234 1.598 0 50 BDAA endogenous,in-man CN(C)Cc1ccccc1OC(=O)N(C)C 187893 FWGOSWYGZCZRTD-UHFFFAOYSA-N 222.288 1.809 0 50 BDAA COc1ccccc1NC(=O)N1CCOCC1 227427 KACWEMYQLYXRGK-UHFFFAOYSA-N 236.271 1.559 0 50 BDAA Cc1ccc(O)c(NC(=O)[C@H]2CCCO2)c1 1066109 KTLWRWQMPWPNHS-LLVKDONJSA-N 221.256 1.818 0 50 BDAA CCN1CCn2c(nnc2C2CCC2)C1=O 2356146083 QKSIDFAZTVEURV-UHFFFAOYSA-N 220.276 1.021 0 50 BDAA NCCc1c[nH]c2ccc(OCCO)cc12 2867355 BYZOJGINWLODRR-UHFFFAOYSA-N 220.272 1.040 0 50 BDAA CN1Cc2cc(-c3cncc(N)n3)ccc2C1=O 2356160519 WEOWEAYNQFGKET-UHFFFAOYSA-N 240.266 1.311 0 50 BDAA COCCNC(=O)c1cccc(Cl)c1 3093794 LGDBOJCMNJWGNH-UHFFFAOYSA-N 213.664 1.716 0 50 BDAA O=C(c1cc2ccccc2oc1=O)n1cncn1 3124488 KHLKIZSQNYBCEP-UHFFFAOYSA-N 241.206 1.073 0 50 BDAA COc1ccc(-c2noc(CN)n2)cc1 3882673 ZRPOFSQMZMBMLU-UHFFFAOYSA-N 205.217 1.204 0 50 BDAA O=C(NCCCn1cccn1)C1CCC1 4748988 QSKDBYWSEJIHSD-UHFFFAOYSA-N 207.277 1.190 0 50 BDAA CCCN(Cc1ncc[nH]1)C[C@H]1CCCO1 65407923 UOODUPJJNGLOEG-LLVKDONJSA-N 223.320 1.801 0 50 BDAA CC1(C)[C@@H](O)[C@@H]2[C@@H]([C@H]1O)[C@H]1CC[C@H]2C12CC2 101004062 OYRJWIPDVAFXIO-IXJGYNTHSA-N 222.328 1.800 0 50 BDAA Cn1c(SCC(=O)O)nnc1[C@H]1CC1(C)C 65536551 XEOLFDXAPSEILP-ZCFIWIBFSA-N 241.316 1.505 0 50 BDAA O=S1(=O)CCCN1c1ccc2cn[nH]c2c1 12336532 OTTOANJZYFHWLF-UHFFFAOYSA-N 237.284 1.103 0 50 BDAA CC(C)(C)N1C(=O)c2ccccc2[C@H]1O 38416862 XWSTVMBFPMFHDB-SNVBAGLBSA-N 205.257 1.932 0 50 BDAA CCN(CCN1CCCC1)C1CCNCC1 37469559 PXDMRLZYFOTMJM-UHFFFAOYSA-N 225.380 1.156 0 50 BDAA O=C(O)[C@H]1CCCCN1C(=O)C1[C@H]2CCC[C@H]12 128172973 LHTRFIWQVCUUFU-LPEHRKFASA-N 237.299 1.498 0 50 BDAA O=C(O)[C@@H]1C[C@@H]1C(=O)N1CCc2ccccc21 4108845 WPBWYYHYSTYXOM-VHSXEESVSA-N 231.251 1.296 0 50 BDAA Cn1cnc(C(=O)N[C@@H]2CC[C@H](F)C2)c1 335793837 KUUXVXRIOBRQQI-JGVFFNPUSA-N 211.240 1.041 0 50 BDAA C[C@H]1COCC[C@@H]1C(=O)N1CC(OC(F)F)C1 336165676 OKLKRJWDCDLNLJ-CBAPKCEASA-N 249.257 1.109 0 50 BDAA CC[C@H](COC)NC[C@H](C)N1CCOC[C@H]1C 252511642 IZPSAUIUEZPCID-YNEHKIRRSA-N 244.379 1.110 0 50 BDAA Nc1c(F)cc(C(=O)O)cc1Br 31829462 PJVAVLLTKLXTFX-UHFFFAOYSA-N 234.024 1.869 0 50 BDAA Cc1nccn1-c1ccc(C(=O)O)cc1 34792512 MESQWWFGNOQOMI-UHFFFAOYSA-N 202.213 1.879 0 50 BDAA CCO/C=C/C(=O)N[C@@H]1CCCSC1 493174184 XEZUQABUBKURGK-VUHVRTRXSA-N 215.318 1.548 0 50 BDAA Cc1ccc2ncn(CC[C@@H](C)O)c(=O)c2c1 43136014 JIBRNGBXRKPFNB-SNVBAGLBSA-N 232.283 1.476 0 50 BDAA COc1ccccc1CN1CCN(C(C)=O)CC1 23282112 VWCJNNQHVKJSHC-UHFFFAOYSA-N 248.326 1.359 0 50 BDAA O=C1Nc2ccccc2[C@@]2(CCCNC2)O1 225122828 RSDLNDSQNZACJE-LBPRGKRZSA-N 218.256 1.827 0 50 BDAA O=C(O)c1ccnc([C@@H]2CCCCN2)c1 86003175 HPNASEMLAARCIE-VIFPVBQESA-N 206.245 1.594 0 50 BDAA NC1(CNC(=O)NC2CCCC2)CCC1 236162787 ACJXHLOEWOAURU-UHFFFAOYSA-N 211.309 1.110 0 50 BDAA c1ccc(CN[C@@H]2CCCNCC2)cc1 147226295 YKUAUELLNOWIHE-CYBMUJFWSA-N 204.317 1.918 0 50 BDAA CCC1=NO[C@@H](CN2[C@H]3CC[C@@H]2[C@@H]2CNC[C@@H]23)C1 534583277 DNUYZRXINLXWME-RGDJUOJXSA-N 249.358 1.224 0 50 BDAA CCC[C@@H](COC)NCCC(=O)OCC 70625702 GRQBLEVTPZPHLD-JTQLQIEISA-N 217.309 1.344 0 50 BDAA in-vitro C=CC(=O)NC[C@]1(F)CC[C@H](CO)CC1 1875380275 KKGPSDQNRWIBRK-HOMQSWHASA-N 215.268 1.179 0 50 BDAA O=C1CNc2cc(-c3cccc(O)c3)cnc2N1 1875342638 ANTHZKXANRAHIV-UHFFFAOYSA-N 241.250 1.818 0 50 BDAA CC[C@@H](Cn1ccnc1)NCc1ncnn1CC 952977157 WVNMMEKJFXREEG-NSHDSACASA-N 248.334 1.063 0 50 BDAA CNC(=S)N1CCN(Cc2ccccc2)CC1 19841168 DIOSYDNQRDFXSH-UHFFFAOYSA-N 249.383 1.309 0 50 BDAA Cc1ccc(CN2CCNC[C@@H]2CCO)cc1 19943100 IXXSPKBMIASMPS-AWEZNQCLSA-N 234.343 1.151 0 50 BDAA O=C(O)c1cnn2cccc(Br)c12 85217560 JFXAXKWHYUASCP-UHFFFAOYSA-N 241.044 1.795 0 50 BDAA in-vitro CO[C@H](C)C(=O)N1CCC[C@@H](CCC(=O)O)C1 169148403 XDIBQTRCMLFYDR-ZJUUUORDSA-N 243.303 1.125 0 50 BDAA CN1C(=O)N(OCc2ccccc2)C(=O)C1(C)C 170614070 YPQTUGIAMXIXAP-UHFFFAOYSA-N 248.282 1.791 0 50 BDAA Cc1nsc(N2CC[C@H](N(C)C)[C@H]2C)n1 408518490 KPHBZVNQNSLBPE-APPZFPTMSA-N 226.349 1.375 0 50 BDAA Cc1cc(C[C@@H](C)N[C@H](C)c2ccnn2C)n[nH]1 193029192 HNPBIESQQITCOO-MWLCHTKSSA-N 247.346 1.733 0 50 BDAA O=C(c1ccc[nH]1)N1Cc2ccncc2C1 808101577 FFLIMLBCSGASPI-UHFFFAOYSA-N 213.240 1.566 0 50 BDAA Cc1ccc(NC(=S)NN)cc1Cl 259229 AXMJKVNNZKVUKY-UHFFFAOYSA-N 215.709 1.809 0 50 BDAA in-vitro CC(C)[C@](C)(O)CNC(=O)[C@@H]1O[C@H](C)C[C@@H]1C 407963732 DNWGJRFDEPNWHX-SBFPOUOMSA-N 243.347 1.323 0 50 BDAA C=C(NC(=O)c1ccccc1)C(=O)OCC 217645505 CKRNSBHXJZSFRA-UHFFFAOYSA-N 219.240 1.493 0 50 BDAA Fc1cccc([C@@H]2NCCc3[nH]cnc32)c1 5928273 BEHWECGZOPAKRV-NSHDSACASA-N 217.247 1.784 0 50 BDAA in-vitro CNC(=O)C1CCC(OC(F)(F)F)CC1 1875290659 VUTBKWXSXYTQNQ-UHFFFAOYSA-N 225.210 1.828 0 50 BDAA CN(CCC[C@@H]1CCCO1)Cc1ccnn1C 1529185082 JEFQFLIARCBOMO-CYBMUJFWSA-N 237.347 1.811 0 50 BDAA Nc1cc(Br)cc(C(=O)O)c1 392819 RQSXRGSPGHZKFT-UHFFFAOYSA-N 216.034 1.730 0 50 BDAA in-vitro S=C(NC[C@H]1CCCO1)NC1CCCC1 469286 OUWNMUDSNPSYCM-SNVBAGLBSA-N 228.361 1.572 0 50 BDAA CCOP(=O)(CC(=O)N(C)OC)OCC 2504672 WYLRYBDGIILFIR-UHFFFAOYSA-N 239.208 1.272 0 50 BDAA in-vitro Cc1ccc(N[C@H]2C=CS(=O)(=O)C2)cc1 3864725 WFUOZPNGTQPNEE-NSHDSACASA-N 223.297 1.718 0 50 BDAA in-vitro COc1cc(C2(F)CN(C(C)=O)C2)ccc1F 1875304026 WXIOQCRPEIFJLW-UHFFFAOYSA-N 241.237 1.861 0 50 BDAA CC(C)NC(=O)[C@H](C)Oc1ccccc1 373239 CJQJEYZBOXGIRB-JTQLQIEISA-N 207.273 1.979 0 50 BDAA COC(=O)c1cc(Cl)nc2c1COCC2 238383385 XREQPJZNGUVTSO-UHFFFAOYSA-N 227.647 1.594 0 50 BDAA COc1ccccc1[C@H]1CCN([C@@H](C)C(=O)O)C1 262413591 YKJAYSLUDHTAAO-QWRGUYRKSA-N 249.310 1.958 0 50 BDAA c1ccc(-n2ncnc2[C@@H]2CCNC2)cc1 215310871 DGUOYPBDXOEEHV-SNVBAGLBSA-N 214.272 1.344 0 50 BDAA c1cnc(N2CCC([C@@H]3CCNC3)CC2)nc1 71747862 VIRMRWMUAREPGO-GFCCVEGCSA-N 232.331 1.303 0 50 BDAA COCc1nc(-c2ccc(C)nc2)nn1C 2100544735 HHCPJRZLZVCBEN-UHFFFAOYSA-N 218.260 1.332 0 50 BDAA CC(C)[C@@H](NC(=O)c1ccnc(F)c1)C(=O)O 225929074 WIBGSNMMXGTJLL-SECBINFHSA-N 240.234 1.060 0 50 BDAA O=S(=O)(Cc1ccccc1)Nc1ncccn1 183613 SJPFNGYMOSBOLO-UHFFFAOYSA-N 249.295 1.419 0 50 BDAA CC[C@@H](C)NC(=O)C(=O)NCc1ccccc1 2494697 BCOBTHXKAWLXPW-SNVBAGLBSA-N 234.299 1.218 0 50 BDAA CCNC(=O)C(=O)Nc1ccccc1OCC 2958296 UFNUQTJFYONCCQ-UHFFFAOYSA-N 236.271 1.160 0 50 BDAA COC(=O)[C@@H]1CNC[C@H]1c1ccc(Cl)cc1 6626395 SFAIJGZFZQBGLO-WDEREUQCSA-N 239.702 1.816 0 50 BDAA COc1ccc(C(C)C)cc1S(N)(=O)=O 6744239 MBSSBYGVSYGJNM-UHFFFAOYSA-N 229.301 1.466 0 50 BDAA CCOC(=O)c1c(CCC(=O)O)c[nH]c1C 22009896 QKKNFEZKVKMSGW-UHFFFAOYSA-N 225.244 1.517 0 50 BDAA NC(=O)c1cc(C(=O)Cc2ccccc2)c[nH]1 2558738 HAGDFFKYFIGOGU-UHFFFAOYSA-N 228.251 1.539 0 50 BDAA COc1ccc2c(c1)NC(=O)C21CCNCC1 214142628 LDNJOARTTIDOGD-UHFFFAOYSA-N 232.283 1.269 0 50 BDAA Cc1ccccc1[C@@H]1C[C@@H]1C(=O)NCCC(=O)O 237632892 TZLIGMOMYQKHHF-RYUDHWBXSA-N 247.294 1.689 0 50 BDAA C=CC(=O)N[C@H](C)COCc1ccccc1 238440691 RMONAZWJWXYYMK-LLVKDONJSA-N 219.284 1.894 0 50 BDAA O=C(NC1CC1)c1ccc(Cn2ccnc2)cc1 38488720 GLUNAGVWBSUZQD-UHFFFAOYSA-N 241.294 1.824 0 50 BDAA C[C@H]1[C@H](C)CCC[C@H]1Nc1ccc2nnnn2n1 245284420 RTIFOCVVZLHCAR-KXUCPTDWSA-N 246.318 1.756 0 50 BDAA c1cc(CCn2ccnc2-c2ncc[nH]2)ccn1 71388845 BHJXWESZKSCQSA-UHFFFAOYSA-N 239.282 1.911 0 50 BDAA Cn1cnnc1NC(=O)c1ccc(Cl)cn1 156932371 GJEJEELGWIJSDH-UHFFFAOYSA-N 237.650 1.116 0 50 BDAA COC(=O)c1c(C)nn2c(C)cc(C)nc12 38701016 LUXIYYASGSQWJT-UHFFFAOYSA-N 219.244 1.441 0 50 BDAA CCOc1ccc([S@@](=O)O)cc1C(=O)O 217992930 NMJZCTWUYJTRCT-UHFFFAOYSA-N 230.241 1.364 0 50 BDAA C[C@H]1CN(Cc2c[nH]cn2)CCC1(F)F 289772770 LISGVILWWVUZNE-QMMMGPOBSA-N 215.247 1.887 0 50 BDAA C[C@@H]1CCN(CCO)CCN1Cc1ccccc1 177842946 YTUVMHUKVKWZEJ-CQSZACIVSA-N 248.370 1.575 0 50 BDAA CN(C)CC(=O)NC1(C)Cc2ccccc2C1 135223555 YHKDWTGCPFDYQX-UHFFFAOYSA-N 232.327 1.222 0 50 BDAA COc1cc(-c2ccc(C)nc2)nc(N)n1 43040690 MISZAWYRCKLSJT-UHFFFAOYSA-N 216.244 1.438 0 50 BDAA CC(C)(C)OC(=O)NC[C@@H]1C[C@H](F)CN1 238162574 BLEBGRGBFNZIIP-YUMQZZPRSA-N 218.272 1.211 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2CC[C@@H]1C[C@@H]2O 230570416 FNZOIHBLVUIGLG-BBBLOLIVSA-N 227.304 1.767 0 50 BDAA CCOC(=O)c1cnn2c1NC[C@@H](C)C2 232308612 SYPAUNYHHWVJBG-SSDOTTSWSA-N 209.249 1.121 0 50 BDAA C[C@@H]1CN(Cc2nccs2)CC[C@]1(C)O 91817960 FIEIFGNIXHFWEV-KOLCDFICSA-N 226.345 1.736 0 50 BDAA Cn1nc(C(=O)O)nc1-c1cccc(F)c1F 534650538 GYVLRJKRWQAYOP-UHFFFAOYSA-N 239.181 1.459 0 50 BDAA CCCSCC(=O)N[C@H]1COC[C@@H]1OCC 534588352 AIGDWWDBCTZWBS-UWVGGRQHSA-N 247.360 1.050 0 50 BDAA CCn1nccc1-c1ccc(-c2nn[nH]n2)cc1 534636937 IYTJIJYAGQTPRG-UHFFFAOYSA-N 240.270 1.750 0 50 BDAA O=C1C[C@H](CN=c2cc[nH]cc2F)CN1C1CC1 641484365 OOWVFXVDZCATEC-SECBINFHSA-N 249.289 1.065 0 50 BDAA CO[C@@H](C)C(=O)N(C)Cc1ccnc(C)c1 584899473 LCIDHTWNAVFBNT-JTQLQIEISA-N 222.288 1.383 0 50 BDAA CC[C@H](NC(=O)c1cn[nH]c1)c1ncc(C)[nH]1 584899864 VJGVCKFEVCDLFH-VIFPVBQESA-N 233.275 1.322 0 50 BDAA CC(C)n1cnnc1CN1CCc2nocc2C1 670444695 HKRHQALABXWUQY-UHFFFAOYSA-N 247.302 1.405 0 50 BDAA Cc1cnc(CN(C)CCC2(O)CCCC2)cn1 670461973 RONGLUDLNPEKJD-UHFFFAOYSA-N 249.358 1.912 0 50 BDAA N[C@H](C1CCCC1)C1(O)CC(CF)(CF)C1 958527686 DPSWISQTIQTWJL-SNVBAGLBSA-N 233.302 1.954 0 50 BDAA CO[C@@H](C)CNc1cnc2[nH]ccc2n1 1169776906 RQLAQNUHTVBALD-ZETCQYMHSA-N 206.249 1.405 0 50 BDAA C=CC(=O)N1CCC2(CC1)C[C@@H]2CN1CCCC1 888098782 OTVARSQUGVISIV-CYBMUJFWSA-N 248.370 1.897 0 50 BDAA Cc1occc1CN[C@H](CCO)C(F)F 585118487 QOJGVKSCVJBMML-SECBINFHSA-N 219.231 1.694 0 50 BDAA CSCCNC(=O)NCCSC 224987813 QDSHCZJLTWLUDV-UHFFFAOYSA-N 208.352 1.012 0 50 BDAA CCN1C[C@H](O)[C@@H](Oc2ccccc2)C1 71773789 XHMHZEARAIFOJZ-RYUDHWBXSA-N 207.273 1.130 0 50 BDAA c1cnn(C2(CNc3cnccn3)CC2)c1 952992628 HYSIUOMJXBOTPR-UHFFFAOYSA-N 215.260 1.274 0 50 BDAA O=C1CC[C@]2(CCCNC2)CN1C1CC1 1800412175 WAQQZGSUHQJZQX-LBPRGKRZSA-N 208.305 1.141 0 50 BDAA N[C@@H]1C[C@H]2CO[C@@H](c3ccccc3)CN2C1 1800414354 OQZBOOQPWGURCR-FRRDWIJNSA-N 218.300 1.160 0 50 BDAA CC(C)[C@@H](NC(=O)c1ccccc1)C(=O)O 142850 MIYQNOPLWKCHED-SNVBAGLBSA-N 221.256 1.526 0 50 BDAA in-vitro Cc1csc(NC(=O)N2C[C@@H](O)[C@H](C)C2)n1 350512979 JLMBQGFLODRCJM-HTRCEHHLSA-N 241.316 1.296 0 50 BDAA Cc1cc(CCC(=O)N2CC[C@@H](C3CC3)C2)n[nH]1 1636505221 IYOYZRJWRCDWJD-GFCCVEGCSA-N 247.342 1.909 0 50 BDAA Cc1nocc1NC(=O)c1ccnnc1C 1640532125 QNYKCWQKZGCNBE-UHFFFAOYSA-N 218.216 1.334 0 50 BDAA C[C@@H]1SCCn2c(-c3nccn3C)nnc21 1775984274 MHNPIRIJIJODDZ-ZETCQYMHSA-N 235.316 1.486 0 50 BDAA O=C([C@@H](F)C1CC1)N1CCOCC2(CCC2)C1 2325798734 UVYZEQYWYJEWAO-NSHDSACASA-N 241.306 1.764 0 50 BDAA COc1ccccc1[C@H](C)N1CCNCC1 20264305 SCYBWJSKOWKSRR-NSHDSACASA-N 220.316 1.661 0 50 BDAA in-vitro CC1(C)C[C@@H]1C(=O)N[C@@H]1c2ccccc2C[C@@H]1O 230185321 OXERMCOPFTTWLQ-FRRDWIJNSA-N 245.322 1.807 0 50 BDAA NCC(=O)Nc1cccc(C(F)(F)F)c1 11956922 XCABCOJPBRDHIL-UHFFFAOYSA-N 218.178 1.603 0 50 BDAA in-vitro CO[C@H](CN1CCNCC1)c1ccccc1 19361233 IYIGKZBUYCQJKO-CYBMUJFWSA-N 220.316 1.279 0 50 BDAA in-vitro CCOC(=O)[C@@H]1CC[C@@H](C(=O)OCC)C1 115383107 JQQVLBVQBKQHGD-RKDXNWHRSA-N 214.261 1.529 0 50 BDAA C[C@@H](O)C[C@@H]1Cc2cccc(O)c2C(=O)O1 221085556 KMVYZEIWFKLMPP-VXNVDRBHSA-N 222.240 1.245 0 50 BDAA CNc1ccccc1CN[C@H]1C[C@@H](C(N)=O)C1 902614055 DBFBAOHISDORDK-PHIMTYICSA-N 233.315 1.082 0 50 BDAA C[C@H]1CC(C)(C)CC[C@H]1NC(=O)CCN 225465607 UFBQJLDWTLCMCT-VHSXEESVSA-N 212.337 1.666 0 50 BDAA O=C(c1cn[nH]c1)N1CC[C@@H](C2CCOCC2)C1 334310603 GEMXHBKIOBWZEQ-LLVKDONJSA-N 249.314 1.298 0 50 BDAA C[C@@H]1C[C@H](O)CN(c2ncccc2F)C1 334715588 OFXWSIPWHVJXDV-BDAKNGLRSA-N 210.252 1.428 0 50 BDAA CNC(=O)Cc1c(C)nn(-c2ccccn2)c1C 1463944999 DZSCOMDDZWYBOH-UHFFFAOYSA-N 244.298 1.173 0 50 BDAA COc1ccc(OC)c(NC(=O)NC2CC2)c1 401977 PDXRGZUQNZOPGQ-UHFFFAOYSA-N 236.271 1.988 0 50 BDAA CC(C)CC(=O)NCCc1ccncc1 528241 HLFDELALQWLQQO-UHFFFAOYSA-N 206.289 1.786 0 50 BDAA CCOC(=O)CNC(=O)C(CC)CC 2950988 MAOWFWDQHHSWHM-UHFFFAOYSA-N 201.266 1.102 0 50 BDAA CCOCCCNCc1ccc2c(c1)OCO2 4298688 APHYCBGYJNOOFL-UHFFFAOYSA-N 237.299 1.932 0 50 BDAA FC(F)(F)c1cccc(OCc2nnn[nH]2)c1 4488000 HQRAENSJWZABTI-UHFFFAOYSA-N 244.176 1.798 0 50 BDAA CCN1Cc2ccccc2C[C@H]1C(=O)O 4992596 TXYDLJGQBRAFBU-NSHDSACASA-N 205.257 1.518 0 50 BDAA biogenic,in-vitro COc1cc(N2CC[C@@H](N)C(C)(C)C2)ccc1N 114003164 ZBQZMPOLCXEVMD-CYBMUJFWSA-N 249.358 1.841 0 50 BDAA O=C(Cc1noc2ccccc12)N1CCCCO1 65394241 WDXVHQNLQMANAD-UHFFFAOYSA-N 246.266 1.924 0 50 BDAA COc1ccc(Br)c(N)c1C(N)=O 307231148 DFLQXDDXQAAOGW-UHFFFAOYSA-N 245.076 1.139 0 50 BDAA CC(C)(C)OC(=O)N1CC2(CC[C@@H]2C(=O)O)C1 306145441 FMXDCKXALFUSRR-MRVPVSSYSA-N 241.287 1.718 0 50 BDAA CNC(=O)c1cn2c3c(cccc3c1=O)C[C@H]2C 35257814 XHARVSWBQLPNNP-MRVPVSSYSA-N 242.278 1.478 0 50 BDAA CCn1c(S)nnc1-c1cc(C)n(C)n1 204512 SGGSRZIOCMHARA-UHFFFAOYSA-N 223.305 1.296 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2CC[C@@H](C1)NC2 72109523 IHTTXKKKRHFNJF-UWVGGRQHSA-N 226.320 1.605 0 50 BDAA Cc1cncc(=O)n1Cc1nc(C(C)(C)C)no1 253416906 NZSKXQQGSJBYCR-UHFFFAOYSA-N 248.286 1.281 0 50 BDAA CC[C@H](C(=O)O)c1cn2cccnc2n1 34925058 MVOSXTICSYHNIT-ZETCQYMHSA-N 205.217 1.308 0 50 BDAA CC(C)(C)OC(=O)N1[C@H]2CC[C@H]1[C@H](CO)C2 137637181 DTGHRQSHENJFAL-GUBZILKMSA-N 227.304 1.767 0 50 BDAA CN(C)CC(=O)NC1CCC(F)(F)CC1 336612314 GLXCVEVAVVITME-UHFFFAOYSA-N 220.263 1.242 0 50 BDAA CCN(CC)C(=O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O 238950700 ZJMFPXBXQHMRLY-UKKRHICBSA-N 237.299 1.378 0 50 BDAA COC(=O)c1ccc(Br)n1C 91301501 NMJMIZMIPRJDDV-UHFFFAOYSA-N 218.050 1.574 0 50 BDAA in-vitro Cc1cnc(N)nc1N1CCC[C@@H](N(C)C)CC1 92046994 XCVUQWGISNSOGG-LLVKDONJSA-N 249.362 1.288 0 50 BDAA Cc1cnc(NC(=O)[C@@H]2[C@H]3CCC[C@H]32)[nH]1 245339453 SYBVYNQOXCUTCR-BRPSZJMVSA-N 205.261 1.703 0 50 BDAA O[C@H]1CCN(c2ccnc(-c3ccoc3)n2)C1 534581965 PCZGDGBITOONMW-JTQLQIEISA-N 231.255 1.308 0 50 BDAA COC(=O)CSc1nc(C(F)(F)F)n[nH]1 261494899 QWQRDXSATZGKQD-UHFFFAOYSA-N 241.194 1.089 0 50 BDAA COCC(C)(C)NC(=O)C[C@@H]1CCCCN1C 534652335 BKHDJZSAYZSDIR-NSHDSACASA-N 242.363 1.402 0 50 BDAA O[C@@H]1[C@H]2CC[C@@H]1CN(CCCc1cccnc1)C2 299760223 IEXVNKDFXYSTGB-FICVDOATSA-N 246.354 1.717 0 50 BDAA COC(C)(C)C[C@H](C)NCc1csc(N)n1 584885708 CVRUVDMHKJOLIJ-QMMMGPOBSA-N 243.376 2.019 0 50 BDAA C=CC(=O)N(CC1CCOCC1)C1CC1 1875367950 CTYYIKJUAZCICD-UHFFFAOYSA-N 209.289 1.590 0 50 BDAA CCOc1cc([C@H](N)CO)ccc1OC 72198134 HAYDEVYSDHZRMI-SECBINFHSA-N 211.261 1.086 0 50 BDAA in-vitro N[C@H](c1nccs1)[C@]1(O)CCSC1 958527615 BIZBKNWUSQWMBQ-SVRRBLITSA-N 216.331 1.011 0 50 BDAA CC1=NN(c2ccncn2)C(=O)C12CCC2 899350167 VVYUMCLBDUEFJV-UHFFFAOYSA-N 216.244 1.369 0 50 BDAA CO[C@@H](C)C1=NN(c2cc(C)ccn2)C(=O)C1 899350513 ZZRXDRLQZPJHKI-VIFPVBQESA-N 233.271 1.518 0 50 BDAA CCc1ncc(CN[C@@]23CCC[C@H]2NCC3)o1 1775962359 HNAFMLDJWAZTNV-DGCLKSJQSA-N 235.331 1.611 0 50 BDAA Cc1nocc1N1C(=O)N[C@@](C)(CCF)C1=O 900234901 KDPNKUSHMBFWMX-JTQLQIEISA-N 241.222 1.158 0 50 BDAA O=C(O)c1cccc(OC2CCNCC2)c1 49584917 BJCCNHLBHGBVBX-UHFFFAOYSA-N 221.256 1.516 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CC[C@@H](O)C(F)(F)C1 82049751 GISYXRBCSOIMTM-SSDOTTSWSA-N 237.246 1.623 0 50 BDAA in-vitro COc1ccc(-c2cn(C)nc2C(=O)O)cc1 84035388 WHCYDIWEPNTTLH-UHFFFAOYSA-N 232.239 1.794 0 50 BDAA CC(C)c1ncc(NC(=O)c2cnns2)cn1 280018952 UHDROZJNBXFSNC-UHFFFAOYSA-N 249.299 1.704 0 50 BDAA Cc1cc(N2CCC(c3ncc[nH]3)CC2)ncn1 408136637 ABJZGFVSLUCBAE-UHFFFAOYSA-N 243.314 1.892 0 50 BDAA CC[C@H]1C=CCN1C(=O)c1ccc(C)nc1O 1506416499 GULCZQOXJSNNCQ-JTQLQIEISA-N 232.283 1.886 0 50 BDAA Cc1cccc(OCC(=O)Nc2ncn[nH]2)c1 18029019 IYYDLXIDWCZROA-UHFFFAOYSA-N 232.243 1.131 0 50 BDAA Cc1ncc(C(=O)N2C[C@@H]3CCC[C@@H]32)c(O)n1 1857706889 AKNLMRLEMVLNKT-WPRPVWTQSA-N 233.271 1.115 0 50 BDAA CN1CCN(c2noc(-c3ccccc3)n2)CC1 302137938 ILYMHATUCFUZBR-UHFFFAOYSA-N 244.298 1.488 0 50 BDAA Cc1ocnc1C(=O)N[C@H]1CCCC[C@@H]1F 713878700 PGMJRKXLUTZIMZ-IUCAKERBSA-N 226.251 1.994 0 50 BDAA O=C(O)c1cccc(CN2CCOCC2)c1 4253599 LZLRLAYVCUNAEX-UHFFFAOYSA-N 221.256 1.217 0 50 BDAA in-vitro O=C1C[C@@H](CO)CN1Cc1ccccc1 6096308 KJNWTBGLUKBKME-LLVKDONJSA-N 205.257 1.027 0 50 BDAA in-vitro Cc1ccc(-c2cnnc(NN)n2)cc1C 19090317 TYQWSOXRGLVXPF-UHFFFAOYSA-N 215.260 1.441 0 50 BDAA in-vitro CC(C)(C)OC(=O)NC1C[C@@H]2CC[C@H](C1)N2 21303673 UUHPKKKRSZBQIG-ULKQDVFKSA-N 226.320 1.794 0 50 BDAA in-vitro O=C1CCn2nccc2CN1Cc1ccccc1 261508842 XNFYEECRWZPUEX-UHFFFAOYSA-N 241.294 1.816 0 50 BDAA O=C(Nc1cccc(F)c1)C(=O)Nc1ccon1 157510446 BTOLWYYMVZINQB-UHFFFAOYSA-N 249.201 1.391 0 50 BDAA Cc1cc(NCC(=O)O)nc(C2CC2)n1 263482582 GQRRYMWIFWVPJC-UHFFFAOYSA-N 207.233 1.159 0 50 BDAA CC(C)(C)OC(=O)N1CCC(F)(F)[C@H](O)C1 114925485 WMSNGRGUQYKMEF-SSDOTTSWSA-N 237.246 1.623 0 50 BDAA in-vitro Cc1nnn(C23CC4CC(CC(C4)C2)C3)n1 5756525 CRGPKZFJIJYPAB-UHFFFAOYSA-N 218.304 1.907 0 50 BDAA CCc1c(C)nc(N2CCCCC2)[nH]c1=O 16995298 AUGKDYVXCHOOKK-UHFFFAOYSA-N 221.304 1.631 0 50 BDAA C=CCc1ccc(O[C@@H](O)C(=O)O)c(OC)c1 206704966 DRHIUSRLMQNMCS-GFCCVEGCSA-N 238.239 1.206 0 50 BDAA N=C1NC(=O)/C(=C/c2ccc(N)cc2)S1 168930704 QXOIZYPBCJHYLN-YVMONPNESA-N 219.269 1.407 0 50 BDAA CC[C@@H](C)N(C)C[C@@H]1CC(=O)N(CC)C1 200584328 NSLXZJVCPZPVEN-MNOVXSKESA-N 212.337 1.585 0 50 BDAA CCc1c(C(=O)O)nnn1-c1ccc(F)cc1 11888104 UPIMQTKFPSTPKC-UHFFFAOYSA-N 235.218 1.667 0 50 BDAA in-vitro O=C([C@H]1COc2ccccc2C1)N1CCOCC1 15786085 VMUKBSZYOYTQRG-GFCCVEGCSA-N 247.294 1.097 0 50 BDAA CCOC(=O)N1CCN([C@H]2CC[C@H](C)C2)CC1 216001 OWVOYDCGWMWYSR-RYUDHWBXSA-N 240.347 1.949 0 50 BDAA COC(=O)[C@@H](C)N1CCO[C@@H](c2ccccc2)C1 229242513 LDFDMGQUFINZQD-DGCLKSJQSA-N 249.310 1.621 0 50 BDAA O=C1CCCN1CCNc1nccc2occc12 32547719 RPEVWNXTXNBODV-UHFFFAOYSA-N 245.282 1.862 0 50 BDAA Cc1csc(CN2[C@H]3CCNC[C@H]2CC3)n1 334494353 AONSGRCABFSMCW-GHMZBOCLSA-N 237.372 1.778 0 50 BDAA CC1(C)CC(=O)c2c(O)cc(=O)oc2C1 109970531 DGRYCYFPFHXVEL-UHFFFAOYSA-N 208.213 1.501 0 50 BDAA CC(=O)CC(=O)Nc1ccn(-c2ccccc2)n1 270758 XSOQZJVFLBHDNX-UHFFFAOYSA-N 243.266 1.790 0 50 BDAA CCOC1=NS(=O)(=O)c2ccccc21 313879 ZTDNTGGXSZLIEO-UHFFFAOYSA-N 211.242 1.172 0 50 BDAA CC(=O)Nc1cccc(N(C)S(C)(=O)=O)c1 469940 IXBNCCOHDBGZEL-UHFFFAOYSA-N 242.300 1.041 0 50 BDAA N=C(N)NCCOc1ccc(Cl)cc1 2006049 DCJWVDMQVPGGEX-UHFFFAOYSA-N 213.668 1.202 0 50 BDAA COCCNCCOc1ccccc1Cl 2932008 LUKNMSWYIJMOKP-UHFFFAOYSA-N 229.707 1.955 0 50 BDAA Cn1cc(-c2nnc3n2CCCCC3)cn1 2356142448 SLXKWELFZLVUNF-UHFFFAOYSA-N 217.276 1.405 0 50 BDAA CCC1=NN(C(C)=O)[C@](O)(c2ccccc2)C1 4697232 IVJHAKDHCZCGEK-CYBMUJFWSA-N 232.283 1.850 0 50 BDAA O=C([C@H]1CNc2ccccc2O1)N1CCCC1 7466053 OKXULTYAOOTBMI-GFCCVEGCSA-N 232.283 1.482 0 50 BDAA COC(=O)[C@@H]1CNC[C@H]1c1ccccc1Cl 8699269 SLESECKAUTVEET-VHSXEESVSA-N 239.702 1.816 0 50 BDAA CC(C)C[C@H](C)N(C)C[C@@H](O)CN1CCCC1 229176829 DETCWKVGBDEISD-UONOGXRCSA-N 242.407 1.810 0 50 BDAA C[C@H]1CC[C@H](C(=O)N2CCOc3ccncc32)O1 119873558 OPCVVSAPFTWSFL-JOYOIKCWSA-N 248.282 1.375 0 50 BDAA CCN1CCN(Cc2ccccc2)CC1 22454583 MGBUFZZSXMCADL-UHFFFAOYSA-N 204.317 1.824 0 50 BDAA CCOc1cccc(OCCCNCCN)c1 20118180 WXCFXBLNOQJNJW-UHFFFAOYSA-N 238.331 1.403 0 50 BDAA CN(C)c1ncccc1CNC(=O)C1(C)CC1 123409176 YSZWWBMNFGVKEO-UHFFFAOYSA-N 233.315 1.564 0 50 BDAA Cc1nnc(SCc2ncon2)s1 34924954 NHLOJPHPIZXVQO-UHFFFAOYSA-N 214.275 1.522 0 50 BDAA CCn1ccc(C(=O)N2CCC=C(F)C2)n1 335497896 WNKFRMAZBLNQKG-UHFFFAOYSA-N 223.251 1.602 0 50 BDAA CN(CC1CCCC1)C(=O)[C@@H]1CCCO1 125835925 XXHMDWLAHFNEJG-NSHDSACASA-N 211.305 1.814 0 50 BDAA O=C(O)[C@@H]1CS[C@@H](CCc2ccccc2)N1 252567 OFMACPNNROAUSV-QWRGUYRKSA-N 237.324 1.735 0 50 BDAA CN(C)[C@@H]1CCCN(C2CCSCC2)C1 32513720 JLOGRPLFDPCMET-GFCCVEGCSA-N 228.405 1.908 0 50 BDAA COc1cc(-c2nncn2C2CC2)ccc1O 67920003 GXJYZROSDXJKIC-UHFFFAOYSA-N 231.255 1.994 0 50 BDAA C[C@@H]1OCC[C@@H]1S(=O)(=O)CC1CCCC1 126123032 FVHANYVWKHUHHH-ONGXEEELSA-N 232.345 1.769 0 50 BDAA CCOC(=O)CCCSCC(=O)OCC 2159709 QAUACNHILIEKFW-UHFFFAOYSA-N 234.317 1.626 0 50 BDAA CNC(=O)N1CCC(CC(F)(F)F)CC1 336131027 WCZWEOZJWJQFAA-UHFFFAOYSA-N 224.226 1.990 0 50 BDAA CC(C)Nc1ncccc1C(=O)N1CC[C@@H](N)C1 236756907 HLCQQTJJDYOOIZ-SNVBAGLBSA-N 248.330 1.075 0 50 BDAA COC(=O)c1ccc2cc(C(N)=O)ccc2c1 38843097 FRSDNJDYURVPCW-UHFFFAOYSA-N 229.235 1.725 0 50 BDAA Cc1ccc(OC[C@H](C)NS(C)(=O)=O)cc1 49393632 CPHXXGYZNLDBFM-JTQLQIEISA-N 243.328 1.312 0 50 BDAA CCOC(=O)c1noc(-c2ccc(OC)cc2)n1 43179010 PZRYIROHFJDHJH-UHFFFAOYSA-N 248.238 1.922 0 50 BDAA COC(=O)[C@](N)(CC(C)C)C(F)(F)F 238799785 PGRWGPVCYZUHEJ-SSDOTTSWSA-N 213.199 1.465 0 50 BDAA Cn1cnc2cnc(-c3ccc(N)nc3)nc21 1236307485 GHGMGKLFCWQEKH-UHFFFAOYSA-N 226.243 1.008 0 50 BDAA Nc1nc(-c2ccoc2)cc(N2CCOCC2)n1 97394036 FUYUJSVVXOHSLG-UHFFFAOYSA-N 246.270 1.155 0 50 BDAA CCn1c[n+](Cc2cccc(Cl)c2)cn1 252507454 WMDXBCPPEJEMDF-UHFFFAOYSA-N 222.699 1.892 0 50 BDAA COC(=O)c1cnc([C@@H]2CCNC2)s1 259505963 PPPUGKPNVZOZTP-ZCFIWIBFSA-N 212.274 1.007 0 50 BDAA O=C(NCc1ccc(F)cc1)C1(O)CCC1 184589201 QQYRSTDTPPOLJK-UHFFFAOYSA-N 223.247 1.357 0 50 BDAA N[C@@H](c1ccns1)C1(O)CC(CF)(CF)C1 958527883 IFZLAOWTLGCSSI-QMMMGPOBSA-N 248.298 1.593 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@](C)(O)C1 82046716 FXYJNVGRFDRSKS-JTQLQIEISA-N 201.266 1.378 0 50 BDAA in-vitro CC(C)n1nccc1C(=O)N[C@@H]1C[C@H]2OCC[C@@H]12 1074649975 AFKKPBKMQAVZQX-HOSYDEDBSA-N 249.314 1.371 0 50 BDAA C=CC(=O)NCC(=O)NC1(C)CCCCC1 200737793 ISIFAMIYTWZGCO-UHFFFAOYSA-N 224.304 1.128 0 50 BDAA CNC(=O)COc1ccc(Cl)cc1F 306171003 BWQPLJUCJQYFIA-UHFFFAOYSA-N 217.627 1.604 0 50 BDAA C=CC(=O)N(C)Cc1ncc(C)c(OC)c1C 585142147 PSTHGPCSLLJLSN-UHFFFAOYSA-N 234.299 1.851 0 50 BDAA Cn1cc(CCOC(=O)[C@@H]2C[C@H]3CC[C@H]2C3)cn1 734286183 DWGPPRBJPVDGGR-WCFLWFBJSA-N 248.326 1.942 0 50 BDAA O=C(O)CCC(=O)Nc1cccc(F)c1 72325 DEMYDUHFZZUBGL-UHFFFAOYSA-N 211.192 1.629 0 50 BDAA in-vitro CCN(CC)S(=O)(=O)c1ccc(N)cc1 143138 LTFVELCIFWEGGA-UHFFFAOYSA-N 228.317 1.299 0 50 BDAA in-vitro NC1(c2nccc(C(F)(F)F)n2)CCC1 213532536 YZOXOIQFRKVASA-UHFFFAOYSA-N 217.194 1.833 0 50 BDAA Cc1c[nH]nc1C(=O)N[C@@H]1CCOC(C)(C)C1 408515708 JNCZWQWWJWTWOU-SECBINFHSA-N 237.303 1.406 0 50 BDAA Cc1[nH]nc(CNc2cnccn2)c1C 716443061 PHIKNWCWJZLMAQ-UHFFFAOYSA-N 203.249 1.429 0 50 BDAA COC(=O)c1ccc(Br)c(CO)c1 118611745 YOIIBAQYFWZDPX-UHFFFAOYSA-N 245.072 1.728 0 50 BDAA CCN(C)c1ccnc(NCC[C@@H](C)OC)n1 1704299801 KKCXYFQMOQAITK-SNVBAGLBSA-N 238.335 1.770 0 50 BDAA CO[C@@H](C)C(=O)NCCNC1CCCCCC1 159728012 MEGDLMMISJQQJU-NSHDSACASA-N 242.363 1.450 0 50 BDAA C[C@H](CCC1CCCC1)NC(=O)CCN 225464876 LSPXPTMTUVMHJW-SNVBAGLBSA-N 212.337 1.810 0 50 BDAA CCOC(=O)c1cnn2cccc2c1O 167240294 LMVYZQFAEMMWCS-UHFFFAOYSA-N 206.201 1.217 0 50 BDAA O=C(O)C[C@H]1Sc2ccccc2NC1=O 3681394 QWXLTZQRYJBZQT-MRVPVSSYSA-N 223.253 1.574 0 50 BDAA in-vitro COC(=O)c1cc(N)cc(Br)c1 14985979 MNXLJDUZJCMJCI-UHFFFAOYSA-N 230.061 1.818 0 50 BDAA in-vitro COC(=O)CCCN1CCC[C@@](C)(OC)C1 230273493 NILSVCQPCRAESR-GFCCVEGCSA-N 229.320 1.441 0 50 BDAA O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1CC(F)(F)F 238950847 ZYKSWMJWBIPIOQ-RULNZFCNSA-N 245.200 1.356 0 50 BDAA Cn1nccc1CN[C@@H]1CCCC[C@H]1F 335636067 UQOOQCDCYKLJST-GHMZBOCLSA-N 211.284 1.790 0 50 BDAA Cc1n[nH]c(C)c1-c1nc(C2CC2)n(C)n1 2100557423 RTDKBJQOHHTNSC-UHFFFAOYSA-N 217.276 1.699 0 50 BDAA OCc1ccccc1-c1nc(-n2ccnc2)n[nH]1 2100556116 CNONZMNQHSANBW-UHFFFAOYSA-N 241.254 1.150 0 50 BDAA COc1ccc(CN2C(=O)CC[C@H]2C(=O)O)cc1 395915 FWFUCUAZXZTVKU-NSHDSACASA-N 249.266 1.271 0 50 BDAA CCOC(=O)c1sc(N(C)C(C)=O)nc1C 458805 QUYPYEYQAFHKSV-UHFFFAOYSA-N 242.300 1.611 0 50 BDAA COc1ccc(C2=NO[C@H](C(=O)O)C2)cc1 818999 HSCXSJZYFWHROH-JTQLQIEISA-N 221.212 1.273 0 50 BDAA CCCC[C@H](CC)CNC(=O)C(=O)NC1CC1 2812152 KKEJFLDTQQPJEO-JTQLQIEISA-N 240.347 1.598 0 50 BDAA COc1cccc2c1CCC[C@@]2(O)C(C)=O 3122107 ACVZSBJKHYUAFF-CYBMUJFWSA-N 220.268 1.808 0 50 BDAA CC(=O)N1CCC(C(=O)Nc2ccccn2)CC1 6698893 AMKJVXXHJYMCKD-UHFFFAOYSA-N 247.298 1.279 0 50 BDAA O=C1C[C@@H](n2ccnc2)C(=O)N1c1ccccc1 100571982 AJXUXHFJNATWOH-LLVKDONJSA-N 241.250 1.388 0 50 BDAA O=C(Nc1cnns1)N1CCSCC1 170609579 MDJAKGHXGMNXQD-UHFFFAOYSA-N 230.318 1.119 0 50 BDAA c1cc(-c2nnc3n2CCS3)ccn1 10312574 DCOOAWVHLSOPKA-UHFFFAOYSA-N 204.258 1.446 0 50 BDAA CCOC(=O)c1ccn(-c2cccc(CN)c2)n1 170091682 QRUPEDJTMSBBPB-UHFFFAOYSA-N 245.282 1.508 0 50 BDAA c1ccc(Cc2n[nH]c([C@H]3CCOC3)n2)cc1 65404519 SWIFSKGIWYJEQM-NSHDSACASA-N 229.283 1.899 0 50 BDAA C=CC(=O)NCc1cnc(C(F)(F)F)nc1 863971508 WCNNBPOPGSMTED-UHFFFAOYSA-N 231.177 1.298 0 50 BDAA C=CC(=O)N[C@H]1COc2cc(OC)ccc2C1 863971258 LYHQPKWKXIZLED-SNVBAGLBSA-N 233.267 1.301 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@](C)(C(=O)O)C1 62878491 DTLBJDMWGRKALK-NSHDSACASA-N 229.276 1.718 0 50 BDAA in-vitro C=CC(=O)N1CCC[C@H](c2cnn(C)c2)C1 328598333 LKUNQBRUHJVYBA-JTQLQIEISA-N 219.288 1.312 0 50 BDAA C[C@H](C(=O)O)[C@H](C)C(=O)NC[C@@H]1CCCCO1 235313364 NDWUMTUFIWLSOZ-GUBZILKMSA-N 243.303 1.029 0 50 BDAA C[C@@H](CC(=O)N1CCNC[C@@H]1C)c1ccncc1 125844753 IABJXTKUVPOELP-RYUDHWBXSA-N 247.342 1.396 0 50 BDAA O=C1NCCCc2c1oc1ccc(O)cc21 210586 AACFPJSJOWQNBN-UHFFFAOYSA-N 217.224 1.814 0 50 BDAA biogenic,in-vitro C[C@@H]1CN(c2ccccn2)C[C@H]1C(=O)O 238856660 WTEVYHJJJIALPA-RKDXNWHRSA-N 206.245 1.239 0 50 BDAA C[C@@H]1C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2N1 238857044 XWFWZDUHQMTADY-OPRDCNLKSA-N 226.320 1.604 0 50 BDAA Cc1cnccc1N(C)C[C@@H]1CCCN1C 334969211 QAAWOYHZDQAEOZ-LBPRGKRZSA-N 219.332 1.920 0 50 BDAA Fc1ccc2c(/C=C/c3nnn[nH]3)c[nH]c2c1 72108665 JDBSZVDIUIRSDG-DAFODLJHSA-N 229.218 1.991 0 50 BDAA in-vitro O=C(c1ccc(O)cc1F)N1CCOCC1 181045505 ZAVSBSXNVFPSBJ-UHFFFAOYSA-N 225.219 1.004 0 50 BDAA O=C1C[C@@H](C(=O)O)C[C@@H](C(F)(F)F)C1 225754927 SEXJGZPRVAVSIY-CRCLSJGQSA-N 210.151 1.619 0 50 BDAA CCN(CC)CCn1ccc2ncccc2c1=O 95386448 ZGULUCZOBMYKOX-UHFFFAOYSA-N 245.326 1.738 0 50 BDAA Nc1cc(Cl)nc(-c2ccccn2)n1 91301747 GMXJDJHJPJSLJM-UHFFFAOYSA-N 206.636 1.774 0 50 BDAA Cn1ccnc1-c1cn(Cc2ccncc2)nn1 91664876 KXFUTQKSHRVQEN-UHFFFAOYSA-N 240.270 1.122 0 50 BDAA O=c1c(Br)ccnn1C1CCC1 255190612 YIKZYFBWCXEVFP-UHFFFAOYSA-N 229.077 1.731 0 50 BDAA CC/C=C\CCCN1CCCC(CO)(CO)C1 822293533 QQWKFSIMTKLQFX-ARJAWSKDSA-N 241.375 1.800 0 50 BDAA C=CC(=O)N[C@H](c1ccc[nH]1)C(F)(F)F 1875375539 CZERLMXPYHNLFK-MRVPVSSYSA-N 218.178 1.920 0 50 BDAA Cc1cc(NC(=O)c2cccnc2)nn1C 133236927 PPWRBXGSARGQNO-UHFFFAOYSA-N 216.244 1.376 0 50 BDAA CC(C)n1ncc2c(O)ccc(F)c2c1=O 899348826 MAXQDSUHTPQSOA-UHFFFAOYSA-N 222.219 1.822 0 50 BDAA CCOC(=O)C(=O)Nc1ccc(C)cc1O 1775970247 JHPRBRMTESFTAL-UHFFFAOYSA-N 223.228 1.202 0 50 BDAA N[C@@H]1C2c3ccccc3C(c3ccccc32)[C@H]1N 38579549 NWDYSRZJOLDMRE-QDIHITRGSA-N 236.318 1.932 0 50 BDAA in-vitro C[C@@H](Oc1ccc(F)cc1)C(=O)N(C)C 41393153 LFHBXBFZBCYTPW-MRVPVSSYSA-N 211.236 1.681 0 50 BDAA OC1(c2ccccc2Br)CNC1 222215204 OLNOCGNJMWTJRR-UHFFFAOYSA-N 228.089 1.240 0 50 BDAA CCc1ccccc1C(=O)N(CC)CC(N)=O 189668101 YGNMJLQBBCQXFF-UHFFFAOYSA-N 234.299 1.196 0 50 BDAA Cc1ccsc1CN1CCN(C)CC1 19536143 NVJMIBYMKVPHAY-UHFFFAOYSA-N 210.346 1.804 0 50 BDAA Cc1ccn(CCN2CCO[C@@H](C3CC3)C2)n1 1506420384 BOEXVTXOXIKKEA-CYBMUJFWSA-N 235.331 1.302 0 50 BDAA Clc1ccccc1N1C[C@@H]2C[C@H]1CN2 225252326 XEELTWIZQHEAAZ-IUCAKERBSA-N 208.692 1.891 0 50 BDAA C[C@@H]1NCCC[C@H]1CNC(=O)OC(C)(C)C 211672387 CVCMTSFXNBEYEM-UWVGGRQHSA-N 228.336 1.899 0 50 BDAA in-vitro O=C(O)C1CCN(c2ccccn2)CC1 15443885 NUPQTEYBFNCZHX-UHFFFAOYSA-N 206.245 1.383 0 50 BDAA in-vitro O=Cc1ccc(CN2CCOCC2)s1 16943082 YPXGCMYNDMFOHE-UHFFFAOYSA-N 211.286 1.393 0 50 BDAA in-vitro C[C@H](C(=O)O)S(=O)(=O)c1ccc(F)cc1 20223617 MONMTZLCRRBKIN-ZCFIWIBFSA-N 232.232 1.073 0 50 BDAA in-vitro N[C@@H]1Cc2cc(Br)cnc2C1 1772716057 MKDBCBNYWDANBQ-SSDOTTSWSA-N 213.078 1.270 0 50 BDAA CC[C@@]12C[C@H]1CN(C(=O)CCc1ccnn1C)C2 1772812440 JAPKGVGKKHQZIB-FZMZJTMJSA-N 247.342 1.611 0 50 BDAA NC(=O)N[C@H]1CCC(=O)c2ccccc21 5739474 IJZZSWLXYHJDQU-VIFPVBQESA-N 204.229 1.373 0 50 BDAA O=C(O)C[C@H]1Cn2c(nc3ccccc32)NC1=O 19702650 ULHXWJCMBYFRPF-ZETCQYMHSA-N 245.238 1.079 0 50 BDAA O=C(O)[C@H]1CC(=O)N(c2cccc(F)c2)C1 4383794 MIRPNVFOUKDBEF-ZETCQYMHSA-N 223.203 1.263 0 50 BDAA in-vitro NC[C@@H]1CC2(CCC(F)(F)CC2)CO1 1857782026 GNMYNROJWDMZBN-QMMMGPOBSA-N 205.248 1.930 0 50 BDAA O=C(NCCc1cnn[nH]1)[C@H]1CC12CCCCC2 426498584 NLJJIJRZSVWWOM-LLVKDONJSA-N 248.330 1.434 0 50 BDAA Cc1cnc(Nc2cnns2)nc1N(C)C 2100544956 CPYHUQDUSDPQJG-UHFFFAOYSA-N 236.304 1.446 0 50 BDAA C[C@H]1c2c[nH]nc2CC[C@H]1C(=O)N1CCC1 905375025 GCHFIDBRZIJKOD-RKDXNWHRSA-N 219.288 1.308 0 50 BDAA COc1ccc(C2=NNC(=O)CC2)cc1 58289 DOTABPGEJRYYTM-UHFFFAOYSA-N 204.229 1.309 0 50 BDAA OCCN1CC=C(c2ccccc2)CC1 410008 PLCDPSWDOGWXTI-UHFFFAOYSA-N 203.285 1.768 0 50 BDAA Nc1ncc2c(n1)-c1ccccc1O[C@H]2O 1917457 WAZVAFGPLLQIQQ-SNVBAGLBSA-N 215.212 1.109 0 50 BDAA Cn1cc(CNC(=O)c2ccccc2)cn1 2762734 PRRDNTRJFQMUJO-UHFFFAOYSA-N 215.256 1.350 0 50 BDAA Cc1cccc(OCCCNCCO)c1C 2901543 PPXSFTJSWWYLKO-UHFFFAOYSA-N 223.316 1.654 0 50 BDAA O=C(CCn1cccn1)Nc1ccccc1 20602982 ZRHFCQILNQQWOP-UHFFFAOYSA-N 215.256 1.912 0 50 BDAA COCCOC[C@@](C)(N)c1ccccc1 406011231 VVRAOUWZHPNBOQ-GFCCVEGCSA-N 209.289 1.524 0 50 BDAA Cc1cccc(CC(=O)N2CC[C@@H](N)C[C@H]2C)c1 124730782 ZBQUKHKHLPKHRB-TZMCWYRMSA-N 246.354 1.876 0 50 BDAA CCN(CC1=CCN(C)CC1)C(=O)CCOC 65424208 VLWNPNKZJYDWNN-UHFFFAOYSA-N 240.347 1.133 0 50 BDAA COC[C@H]1CN(Cc2ccno2)CC(C)(C)O1 284567381 OAGIYURBBIXRNO-LLVKDONJSA-N 240.303 1.300 0 50 BDAA CC(C)=CC(=O)N1C[C@H](C(=O)O)[C@@H](C2CC2)C1 285103373 NRBVLDVFMSZVDW-MNOVXSKESA-N 237.299 1.522 0 50 BDAA CCc1ncc(CN2C[C@@H]3CN(C)C[C@@H]3C2)cn1 414443435 ISKHASNQXDWDSG-BETUJISGSA-N 246.358 1.032 0 50 BDAA CCOC(=O)c1nn(C(C)C)cc1C=O 160269958 HRDUWXGPNFMONY-UHFFFAOYSA-N 210.233 1.453 0 50 BDAA C[C@@H](NC(=O)CC(C)(C)C)c1nnc(N)s1 222421159 BHMFBYSCUAIIEE-ZCFIWIBFSA-N 242.348 1.734 0 50 BDAA NCc1nnc(C(=O)Nc2ccccc2)s1 47218818 SJKJCOIGLQAIJR-UHFFFAOYSA-N 234.284 1.249 0 50 BDAA C[C@@H](c1cnn(C)c1)N(C)C(=O)N[C@@H]1C[C@H]1C 180584341 NAYGGMPAALJHBR-WCABBAIRSA-N 236.319 1.531 0 50 BDAA CCn1cc([C@@H](C)NC(=O)c2cccnc2)cn1 296880151 HSQRWUGSQGJDEL-SNVBAGLBSA-N 244.298 1.789 0 50 BDAA CC[C@]1(O)C[C@H](C)S(=O)(=O)[C@H]2CCCC[C@H]21 253571556 PCUSBDCRNFYRCJ-USZNOCQGSA-N 246.372 1.893 0 50 BDAA CN(C[C@H]1CCCO1)c1ncnc2[nH]ccc12 263753189 GXOZDKHLWHBYIJ-SECBINFHSA-N 232.287 1.573 0 50 BDAA CC[C@@H](N)C(=O)Nc1cnc2c(c1)CCCC2 566859329 UBUWUMAJFZHXTC-LLVKDONJSA-N 233.315 1.636 0 50 BDAA O=C(O)C[C@H]1CCC2(CCOCC2)CO1 585139466 JXSFVFCLQZFQPF-SECBINFHSA-N 214.261 1.437 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@H]2CC(=O)[C@H]2C1 66339686 SSFIFLZYPGAHGB-YUMQZZPRSA-N 211.261 1.442 0 50 BDAA in-vitro CC(C)(C)C[C@H](CO)Nc1cnccn1 269384099 AAFSQBMHFCOCHZ-SECBINFHSA-N 209.293 1.686 0 50 BDAA CCC1(CNC(=O)[C@@]2(CO)CCCO2)CCC1 1875274896 ZWGQUTMTLPIXOL-ZDUSSCGKSA-N 241.331 1.224 0 50 BDAA C=CC(=O)Nc1ccc2[nH]ccc(=O)c2c1 1875368435 RBGUDSVDNULKBY-UHFFFAOYSA-N 214.224 1.653 0 50 BDAA C=CC(=O)N1CC2(CCCCC2)C[C@H]1CO 1776004987 VTOXSBWQNLTSCQ-NSHDSACASA-N 223.316 1.716 0 50 BDAA N[C@@H](CO)c1cccc(Br)c1 38124676 NWQRKZFQSCBVEY-QMMMGPOBSA-N 216.078 1.441 0 50 BDAA in-vitro CC(C)(C)OC(=O)NC[C@H]1CCC[C@H]1N 57219287 GTBJUDHXQLLKID-RKDXNWHRSA-N 214.309 1.639 0 50 BDAA in-vitro COC(=O)[C@@]1(N)CCc2cc(Cl)ccc2C1 95635359 PHDSFEWNJQAKFW-GFCCVEGCSA-N 239.702 1.699 0 50 BDAA in-vitro C[C@H](C(N)=O)[S@@](=O)Cc1ccccc1Cl 191208119 WBTRJXITZRVHKK-MLXNANBUSA-N 245.731 1.463 0 50 BDAA Cc1cc(-c2nnc3n2CCOC3)c(C)o1 580095736 FQQJOFJAZAXVJQ-UHFFFAOYSA-N 219.244 1.685 0 50 BDAA c1n[nH]cc1CCCN1CCc2n[nH]cc2C1 584908366 YQEMSNGHXCZRCK-UHFFFAOYSA-N 231.303 1.124 0 50 BDAA CCc1nc(CN(C)CCc2nccn2C)no1 1506407438 OGCISTFVWGVJSB-UHFFFAOYSA-N 249.318 1.040 0 50 BDAA CCOC(=O)C1(C(C)=O)CCC(=O)CC1 117255480 CBUZTWMDYDHENI-UHFFFAOYSA-N 212.245 1.268 0 50 BDAA in-vitro NC(=O)[C@@H]1CCN(C[C@H]2CC=CCC2)C1 245501202 BZPGQWQAUFDPSN-WDEREUQCSA-N 208.305 1.150 0 50 BDAA C=CC(=O)NC[C@@H]1CCCc2nccn21 1875369641 ACCPUWJAXVMZCO-VIFPVBQESA-N 205.261 1.063 0 50 BDAA CC[C@]12C[C@@H]1CN(C(=O)Cc1cc[nH]n1)C2 1772819639 XVIIFCCYURJFLM-BXKDBHETSA-N 219.288 1.211 0 50 BDAA CCOC(=O)c1nc(Br)[nH]c1C 11919451 LYNIJZZYBZLQCU-UHFFFAOYSA-N 233.065 1.657 0 50 BDAA in-vitro CCC[C@H](C)C1(CC)C(=O)NC(=O)NC1=O 13545636 WEXRUCMBJFQVBZ-ZETCQYMHSA-N 226.276 1.185 0 50 BDAA fda Nc1c(-c2ccccc2)nc2ncccn12 6740865 FOJZDMGNAKIZQC-UHFFFAOYSA-N 210.240 1.979 0 50 BDAA in-vitro COc1ccc(C2(CN)CC2)cc1OC 11848921 HOXPTBMBXRLTTR-UHFFFAOYSA-N 207.273 1.694 0 50 BDAA in-vitro O=C(O)c1cnc(-c2cccnc2)nc1 19091377 MORKTPRONBOIJR-UHFFFAOYSA-N 201.185 1.237 0 50 BDAA in-vitro Cc1cc(C(=O)N[C@H]2CC[C@H](N)C2)ccc1O 213241501 GVBIABALQBNINW-QWRGUYRKSA-N 234.299 1.310 0 50 BDAA CC(C)OCCCNc1nccnc1F 402705605 PYSOKUZPCKUIPA-UHFFFAOYSA-N 213.256 1.843 0 50 BDAA c1ccc2nc(N3C[C@@H]4C[C@H]4C3)nnc2c1 2325824453 BGXSZYCWHZUJAO-IUCAKERBSA-N 212.256 1.481 0 50 BDAA CC(=O)Nc1cc2ccccc2oc1=O 67488 XJYLCCJIDYSFMB-UHFFFAOYSA-N 203.197 1.751 0 50 BDAA biogenic,in-vitro CC(C)OC[C@H](O)CNc1ccccc1 196204 DRKWHQROPCBLBE-GFCCVEGCSA-N 209.289 1.884 0 50 BDAA O=C(NCCc1ccccc1)c1cnccn1 373777 LTUIOLVGQSZARV-UHFFFAOYSA-N 227.267 1.449 0 50 BDAA Cc1ccccc1NC(=O)N1CCOCC1 395281 AYZYHQUIDLRKEF-UHFFFAOYSA-N 220.272 1.859 0 50 BDAA C[C@H](CCC(=O)NC1CCCCC1)C(=O)O 2845549 ORHBRNGIQYZQRP-SECBINFHSA-N 227.304 1.936 0 50 BDAA NCCc1nc(-c2ccc(Cl)cc2)no1 3882680 WSMYALRGSVSHQK-UHFFFAOYSA-N 223.663 1.891 0 50 BDAA COc1cccc(-n2nnc(C(=O)O)c2C)c1 4943146 GMCAEMVOKZCERW-UHFFFAOYSA-N 233.227 1.283 0 50 BDAA OCCSc1nnc2[nH]c3ccccc3n12 6979540 BQABGHARXRZCMM-UHFFFAOYSA-N 234.284 1.295 0 50 BDAA Cn1cc([C@@H](O)CN[C@H]2CC3CCC2CC3)cn1 863982389 HVLZNLSJGACVAN-OQSWDALSSA-N 249.358 1.622 0 50 BDAA Cc1nc(C(=O)NCCc2ccccc2)co1 22606302 OCCHAMBZMOEUIK-UHFFFAOYSA-N 230.267 1.956 0 50 BDAA Cc1cc(NC(=O)C[C@H](C)n2cccn2)no1 20990950 OGGQODWVFMUPJN-QMMMGPOBSA-N 234.259 1.769 0 50 BDAA NC(=O)CSc1ncccc1Br 70615612 IGKAFNCYZHWUFE-UHFFFAOYSA-N 247.117 1.422 0 50 BDAA O=C(O)C[C@H](NC(=O)c1ccco1)c1ccco1 4717916 ZFGSNKQYMRUJLC-QMMMGPOBSA-N 249.222 1.818 0 50 BDAA C[C@@H]1CCCN1C(=O)Nc1nncs1 174132411 CMCJZOXGPAQXEZ-ZCFIWIBFSA-N 212.278 1.554 0 50 BDAA C[C@@H]1CC[C@@H](CCC(=O)NCCCC(=O)O)O1 237433595 GJECXWUUZAIWLU-ZJUUUORDSA-N 243.303 1.315 0 50 BDAA Cn1cc(NC(=O)c2ccc(Cl)cn2)cn1 336447074 JIRGEUHYBJEJIS-UHFFFAOYSA-N 236.662 1.721 0 50 BDAA Cc1nc2ccc(Br)cc2[nH]c1=O 44804406 NBISGWQFJNEDOE-UHFFFAOYSA-N 239.072 1.994 0 50 BDAA CCCn1nccc1NC(=O)Cn1cccn1 193178861 MPJMJDACGNJARH-UHFFFAOYSA-N 233.275 1.128 0 50 BDAA CC(C)NC(=O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O 239038616 DNUNLKDCYJHEFL-AXTSPUMRSA-N 223.272 1.034 0 50 BDAA CON(C)C(=O)[C@@H]1C[C@H]1c1ccc(F)cc1 143337188 XVNIFCWBPAUFNS-WDEREUQCSA-N 223.247 1.949 0 50 BDAA CN[C@H](C)Cc1cccc(C(=O)OC)c1 96027728 XUBNCSJYHRNRGE-SECBINFHSA-N 207.273 1.624 0 50 BDAA Cc1c[nH]nc1I 91305154 LLMUDCINLAXPAP-UHFFFAOYSA-N 208.002 1.323 0 50 BDAA CCCS(=O)(=O)CCc1ccccn1 96026617 ZWRYKQHNVJDUDS-UHFFFAOYSA-N 213.302 1.449 0 50 BDAA Cn1ncnc1[C@@H]1CCC(=O)N(C2CCCC2)C1 91914584 KFHQLFQDSSIEFT-SNVBAGLBSA-N 248.330 1.464 0 50 BDAA CC1(C)C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31 257357133 MFVDTGVNNOKWEM-LSGFFFPISA-N 216.280 1.849 0 50 BDAA CO[C@H]1CN(C(=O)CSC2CC2)CC[C@H]1C 451013821 HAFAECVWLJWNID-KOLCDFICSA-N 243.372 1.765 0 50 BDAA CC(=O)N[C@@H]1CCO[C@H](c2cccc(N)c2)C1 665887144 TVMAYZNRNBCRMV-OLZOCXBDSA-N 234.299 1.625 0 50 BDAA C[C@@H]1SCC[C@]1(O)[C@@H](N)C(C)(C)C 958527989 KZGMCXVPYMRNCI-OYNCUSHFSA-N 203.351 1.616 0 50 BDAA C=CC(=O)NCC(F)(F)C1(OC)CCOCC1 1776006688 SZGWEMNGQKPZNO-UHFFFAOYSA-N 249.257 1.120 0 50 BDAA CC(C)c1nc(Cl)nc(N(C)C)n1 84025906 ZIQGDJRCQXROET-UHFFFAOYSA-N 200.673 1.714 0 50 BDAA in-vitro OCCc1ccc(Br)cn1 79017155 RXFPLSUXRPOSOF-UHFFFAOYSA-N 202.051 1.379 0 50 BDAA in-vitro N=C(N)c1cn(CC2CCCCC2)nn1 225512957 OTFRPUWPULGYSB-UHFFFAOYSA-N 207.281 1.142 0 50 BDAA O=C(O)[C@@H]1CC[C@@H](C(=O)N2CCCCC2)C1 170625941 GUXFPHRQZJBAQP-NXEZZACHSA-N 225.288 1.500 0 50 BDAA Cc1nn(Cc2ccc(CO)cc2)c(=O)s1 192461084 SHENOZJUECJUNL-UHFFFAOYSA-N 236.296 1.154 0 50 BDAA NC(=O)C1CCN(C/C=C/c2ccccc2)CC1 219757 FFGHPJZMTMJYDF-QPJJXVBHSA-N 244.338 1.897 0 50 BDAA C=CC(=O)N1CC[C@@H](C)[C@H](n2ccnc2)C1 834392739 PGCUQSKCLVCIIA-GHMZBOCLSA-N 219.288 1.479 0 50 BDAA Cc1ccccc1C[C@H]1SC(N)=NC1=O 18209157 MVYNQLNXBSDENN-SECBINFHSA-N 220.297 1.494 0 50 BDAA O=C(NCc1ccon1)[C@H](O)C1CCCCC1 19841291 PBJMDMKNBVJFQM-LLVKDONJSA-N 238.287 1.232 0 50 BDAA C=CC(=O)NC[C@H]1CCC[C@@H](C(F)(F)F)O1 1120553599 GFSLEEAMXMMGSW-SFYZADRCSA-N 237.221 1.789 0 50 BDAA O=C(O)c1cccnc1N1CCCCC1 2578040 YNZJJMDTAFCBGO-UHFFFAOYSA-N 206.245 1.770 0 50 BDAA in-vitro C1C[C@@H]2NCC[C@@]2(NCc2noc(C3CC3)n2)C1 1616041079 JXYJUPBNVSOLRU-GWCFXTLKSA-N 248.330 1.321 0 50 BDAA C[C@H]1CCCC[C@@H]1OCC(=O)N1CC[C@H](N)C1 132690088 KYNCUGOBBODYQY-SRVKXCTJSA-N 240.347 1.141 0 50 BDAA O=C(O)[C@]1([C@@H]2CCCCO2)CCCO1 686648128 XPIPLZHHJRBITM-WCBMZHEXSA-N 200.234 1.189 0 50 BDAA CS(=O)(=O)c1ccc(Br)s1 15202880 UXQCEWGVFVQJAP-UHFFFAOYSA-N 241.131 1.914 0 50 BDAA CC(=O)O[C@@H]1C[C@H]2C(=O)C[C@@]1(C)C2(C)C 169290494 LJJDMLPORNJBCT-MKPLZMMCSA-N 210.273 1.943 0 50 BDAA CCOC(=O)c1nc(CCN)sc1C 166502828 UYIJYVCJBSDWFP-UHFFFAOYSA-N 214.290 1.129 0 50 BDAA c1cn(C[C@@H]2CCCOC2)c(-c2cnc[nH]2)n1 1875251477 NMMBGEQUBRNXNJ-JTQLQIEISA-N 232.287 1.700 0 50 BDAA O=C(O)[C@@H]1CC=CC[C@H]1C(=O)N1CCCC1 4155532 MFFWEFPNGDBSLN-NXEZZACHSA-N 223.272 1.276 0 50 BDAA in-vitro c1ccc(CN2C[C@H]3CCNC[C@@H]3C2)cc1 4203957 VZMAYQMDXZLZFZ-ZIAGYGMSSA-N 216.328 1.728 0 50 BDAA in-vitro Cc1n[nH]c(N[C@H](C)c2ccccc2)nc1=O 8738848 GNOPNPLJPABZCQ-MRVPVSSYSA-N 230.271 1.646 0 50 BDAA C[C@]1(C(=O)N2CCC[C@@H]2CC(=O)O)CC1(F)F 263216780 OFXFOHQEIMEQMB-GMSGAONNSA-N 247.241 1.497 0 50 BDAA O=C(CCCF)Nc1ccnn1C1COC1 2325765474 OSFJWLYWWDXDLE-UHFFFAOYSA-N 227.239 1.143 0 50 BDAA OC[C@@H]1[C@H]2CN(Cc3cccc4nccn34)C[C@H]21 367784374 VFSWNWYCWHNYSU-ITGUQSILSA-N 243.310 1.004 0 50 BDAA CCS(=O)(=O)N(C)CCc1scnc1C 952984801 ZWXZUBWTCGCZLZ-UHFFFAOYSA-N 248.373 1.276 0 50 BDAA O=C(c1cccc(-c2nnco2)c1)N1CCC1 2325728761 HKLMBSYLCWDOOL-UHFFFAOYSA-N 229.239 1.583 0 50 BDAA Cc1ccccc1CSc1nc(N)cc(=O)[nH]1 145814 JCGSUAADGPAKEI-UHFFFAOYSA-N 247.323 1.953 0 50 BDAA Cc1ccccc1CN1CCC[C@H](O)C1 201578 IBVOXLHCLFHMRS-ZDUSSCGKSA-N 205.301 1.952 0 50 BDAA COC[C@@H](C)NCc1cccc(OC)c1OC 263780 MSEUQISSMRSQFO-SNVBAGLBSA-N 239.315 1.828 0 50 BDAA C[C@H](NC(=O)c1cnccn1)c1ccccc1 475844 NULWZMASDGULLI-JTQLQIEISA-N 227.267 1.968 0 50 BDAA COc1nccn2c(-c3ccc(=N)[nH]c3)cnc12 2356134496 PIXBNBLSVMQOGW-UHFFFAOYSA-N 241.254 1.212 0 50 BDAA CC1CCN(CC(=O)Nc2nccs2)CC1 4832031 QGYORQFNMRQKJA-UHFFFAOYSA-N 239.344 1.814 0 50 BDAA CNCC(=O)NC1C2CC3CC(C2)CC1C3 4954790 XRSBFLVTJKZBNF-UHFFFAOYSA-N 222.332 1.147 0 50 BDAA Fc1cnc(Cl)nc1N1CCCC1 9295565 BDJGBPUMVHZREY-UHFFFAOYSA-N 201.632 1.869 0 50 BDAA in-vitro COCCCNC[C@](C)(O)c1ccccc1 52097618 FCLSIIPQNBNWMH-ZDUSSCGKSA-N 223.316 1.520 0 50 BDAA CCC(CC)[C@H](O)CNC(=O)[C@@H]1C[C@H]1C 247597491 SQDIFCNYAHWSDQ-FBIMIBRVSA-N 213.321 1.556 0 50 BDAA C[C@@H]1CN(Cc2ccc(C(=O)O)cc2)CCO1 20283516 VOQFHFKQLBBNMR-SNVBAGLBSA-N 235.283 1.606 0 50 BDAA O=C(O)Cn1ccnc1[C@H](O)c1ccccc1 22204008 GLUOIBYUJXHDCR-LLVKDONJSA-N 232.239 1.049 0 50 BDAA C[C@@H]1CN(C(=O)C2=CCCC2)CC[S@@](=O)C1 336627731 KKERPOAAVRIOFB-QLJPJBMISA-N 241.356 1.324 0 50 BDAA CSC[C@H](C)C(=O)N1CCC(C(=O)O)CC1 123482628 FPAKGMDYOXLBHX-QMMMGPOBSA-N 245.344 1.309 0 50 BDAA NC(=O)Cn1nc(C(F)F)cc1C(F)F 2735691 QSLPGSOTRGJUIQ-UHFFFAOYSA-N 225.145 1.244 0 50 BDAA CN1C(=O)Cc2cc(Br)ccc21 3316916 WARSUKBSFLACOI-UHFFFAOYSA-N 226.073 1.968 0 50 BDAA biogenic,in-vitro COC(=O)[C@H]1CNCc2ccc(OC)cc21 141202567 HXXPNIUCDLBEEW-NSHDSACASA-N 221.256 1.055 0 50 BDAA CN(C)C(=O)N1CCCC[C@@H]1C(F)F 334815752 DRBRSRFRISHCQE-SSDOTTSWSA-N 206.236 1.788 0 50 BDAA COc1cccc(CN2CCC[C@H](N)C2)c1 38539631 ZMINKSKHTHKJES-LBPRGKRZSA-N 220.316 1.618 0 50 BDAA CC(C)(C)[C@H](NC(=O)C1[C@@H]2CCC[C@@H]12)C(N)=O 151286806 XBJIVPLVMSIDDO-NQMVMOMDSA-N 238.331 1.049 0 50 BDAA CC(C)(C)OC(=O)NCCC1(C(=O)O)CC1 216590900 GVVWZEQQBDJLRF-UHFFFAOYSA-N 229.276 1.766 0 50 BDAA CCOC(=O)[C@@H]1[C@H]2Oc3ccc(O)cc3[C@@H]21 221173390 NALCAYIRNHHHGC-VWYCJHECSA-N 220.224 1.430 0 50 BDAA CCO[C@H](C)C(=O)N(CC)Cc1noc(C)n1 426596630 QMCGUSDZNOCNDN-MRVPVSSYSA-N 241.291 1.152 0 50 BDAA Cc1ccccc1N1C(=O)CNC[C@H]1C 82170031 XRVOWIKSYCZBOK-SNVBAGLBSA-N 204.273 1.320 0 50 BDAA CC(C)(C)OC(=O)N[C@@H]1C[C@@H](N)C1(C)C 162509678 LMCOQMMIAHCCFN-HTQZYQBOSA-N 214.309 1.637 0 50 BDAA O=C(O)Cc1cccc(OC(F)(F)F)n1 238693878 NNXZVCZVHTWTSD-UHFFFAOYSA-N 221.134 1.607 0 50 BDAA CC(C)OC(=O)[C@H]1CCCC[C@@H]1C(=O)O 90372148 FGUDXPCDXVOUPE-IUCAKERBSA-N 214.261 1.829 0 50 BDAA CO[C@@H](C)CN1CCN(C)c2ccccc21 182336274 LJBWQSUTMUJPGP-NSHDSACASA-N 220.316 1.978 0 50 BDAA CCN1CC[C@@H](N(C)C(=O)NC2CC2)[C@@H](C)C1 245498763 WWCIIVSDMPWKPD-CMPLNLGQSA-N 239.363 1.521 0 50 BDAA CC1(C)[C@H](NC(=O)NCC2CC2)[C@H]2CCO[C@H]21 246995916 PSNJOCSPZNJEQG-GMTAPVOTSA-N 238.331 1.509 0 50 BDAA CCN(C)c1ccc(-c2cc(CN)[nH]n2)cc1 725264790 XELMMDLBJGPGNV-UHFFFAOYSA-N 230.315 1.992 0 50 BDAA CC[C@@H](C)Cc1nc(-c2cnc(C)nc2O)n[nH]1 822620076 YLHLGNPPTXPRRU-SSDOTTSWSA-N 247.302 1.864 0 50 BDAA COC[C@@H]1CCCN1C(=O)[C@@H]1[C@H]2CCC[C@H]21 674586834 ABEOPTASVPOYHO-NNYUYHANSA-N 223.316 1.670 0 50 BDAA CCC(O)(CC)[C@H](N)c1ccns1 958527858 GUBBDAPIBXFSQC-MRVPVSSYSA-N 200.307 1.694 0 50 BDAA Cc1cc(C)nc(CN(C)C(=O)[C@H]2CCN2)c1 952984587 WWIKNPSBOAHYLU-GFCCVEGCSA-N 233.315 1.019 0 50 BDAA COCc1nccc(N2CCc3cnccc32)n1 892831800 QHVPPMVPFOBCDB-UHFFFAOYSA-N 242.282 1.712 0 50 BDAA C=CC(=O)NC[C@H](O)c1cc(F)c(F)c(F)c1 1776003469 RIJAMBNMQWEPAF-VIFPVBQESA-N 245.200 1.440 0 50 BDAA C=CC(=O)NCC[C@@H]1OCCc2ccccc21 1346090620 KDQMWSUQZDCIJC-ZDUSSCGKSA-N 231.295 1.993 0 50 BDAA COC(=O)[C@@H](NCc1ccc(C)s1)[C@H](C)O 170606974 BAXRJVGDOJHNGY-WPRPVWTQSA-N 243.328 1.069 0 50 BDAA N[C@@H]1C(=O)Nc2ccc(Br)cc21 100090600 ZPTWXWQOQKYHCZ-ZETCQYMHSA-N 227.061 1.401 0 50 BDAA in-vitro Cc1noc([C@H]2CCN(c3ccc(F)cn3)C2)n1 408454770 BWBAUNWTUZYHAE-VIFPVBQESA-N 248.261 1.906 0 50 BDAA C=CC(=O)N1CC(=O)N(C)[C@@H]1c1ccccc1 585124393 BALRXYUVDHHPOL-ZDUSSCGKSA-N 230.267 1.172 0 50 BDAA COC(C)(C)C(=O)NOC1CCCC1 223707873 AWAMNANCXBYSNM-UHFFFAOYSA-N 201.266 1.402 0 50 BDAA CC(=O)N[C@](C)(CCc1ccccc1)C(=O)O 111060625 AMAVRLVZZPHDCL-CYBMUJFWSA-N 235.283 1.599 0 50 BDAA CCS[C@H]1CCCC[C@H]1NCC(=O)OC 190059315 WCHLRMQGNDAXFA-ZJUUUORDSA-N 231.361 1.813 0 50 BDAA C[C@H]1OCCC[C@@H]1C(=O)N(C)Cc1ccncc1 191663492 IBZLMWQGEZSKAE-YPMHNXCESA-N 248.326 1.855 0 50 BDAA CCN(CC)CCCSc1nnc[nH]1 194518873 JKBQAPRBACWSHI-UHFFFAOYSA-N 214.338 1.629 0 50 BDAA C1C[C@]23CC[C@]45CO[C@@]6(CC2)CO[C@]1(CO4)[C@]536 1501067503 VKXGAYYYEJFWKR-XGFWRYKXSA-N 234.295 1.648 0 50 BDAA CSc1ccccc1NC(=O)/C=C/C(=O)O 97818 BVSYMRMSZGACBF-VOTSOKGWSA-N 237.280 1.988 0 50 BDAA CCC(=O)[C@@H]1CCCN(Cc2cnc(C)nc2)C1 1529161408 IGXRNMQPIRCDAY-CYBMUJFWSA-N 247.342 1.976 0 50 BDAA O=C(N[C@H]1CCCCCC[C@@H]1O)c1ccccn1 1857666889 ZMKJMMHPSZDBSR-AAEUAGOBSA-N 248.326 1.895 0 50 BDAA CC(C)(C)n1ccc(C(=O)NCc2ncc[nH]2)c1 1857684659 WWOXIDGYEPDTRH-UHFFFAOYSA-N 246.314 1.896 0 50 BDAA CCCCOc1ccc(S(N)(=O)=O)cc1 2454746 GJCVWKPGGOMFQR-UHFFFAOYSA-N 229.301 1.513 0 50 BDAA in-vitro Nc1nc2cccc(C(F)(F)F)n2n1 118439896 PSSQTQSLTKVMJL-UHFFFAOYSA-N 202.139 1.330 0 50 BDAA CS(=O)(=O)N1CCC(c2ccccc2)CC1 5362096 XVVDYXHHFHYECB-UHFFFAOYSA-N 239.340 1.826 0 50 BDAA CC(C)(C)OC(=O)N1C[C@@H]2CCC(=O)[C@@H]21 202665856 FBONPFZMFQDEFQ-IONNQARKSA-N 211.261 1.585 0 50 BDAA Cc1ccc(S(=O)(=O)N2CCOCC2)cc1 28343 NBTTYMBZXDHFCP-UHFFFAOYSA-N 241.312 1.016 0 50 BDAA in-vitro CC(C)[C@@H]1OCC[C@H]1C(=O)Nc1ccc(=N)[nH]c1 422778157 AGUDNOYIECXZDK-PWSUYJOCSA-N 249.314 1.494 0 50 BDAA CS[C@H](C)CNC(=O)C[C@@H]1CCCNC1 122306674 QHMPHZREEMVTQI-ZJUUUORDSA-N 230.377 1.244 0 50 BDAA CN(C(=O)C1CC=CC1)[C@H]1C[C@@H](C(=O)O)C1 659227235 BODBUKIXBHNDCY-AOOOYVTPSA-N 223.272 1.274 0 50 BDAA C[C@]1(O)CCCN(c2cccc3nncn23)C1 893060781 MHDIJPIQJRSGQZ-LBPRGKRZSA-N 232.287 1.081 0 50 BDAA Cc1ncnc(NCCc2cc[nH]n2)c1C 1338077835 IHNPLULZZMLSSP-UHFFFAOYSA-N 217.276 1.471 0 50 BDAA COCc1nc(-c2ccsc2)nn1C 2100542692 FBSKNYCZOBMDKC-UHFFFAOYSA-N 209.274 1.690 0 50 BDAA CN(C)c1ccc(N2C[C@H](C(=O)O)CC2=O)cc1 87099 JDMUIFKSGREXIE-SECBINFHSA-N 248.282 1.190 0 50 BDAA Cc1cc2c(N3CCOCC3)ncnc2s1 224126 GLBCHTKJCBDNNJ-UHFFFAOYSA-N 235.312 1.836 0 50 BDAA NCCc1ccc(N2CCOCC2)cc1 2513330 USKPIYGGLOVZND-UHFFFAOYSA-N 206.289 1.024 0 50 BDAA COCCNC(=O)Cc1ccccc1OC 2932664 BLXDQYUWMFQZOJ-UHFFFAOYSA-N 223.272 1.000 0 50 BDAA CN(C)CCNC(=O)c1ccc(F)cc1Cl 6700357 PELYRYLHCUPQMP-UHFFFAOYSA-N 244.697 1.771 0 50 BDAA NC(=O)COc1ccccc1CNC1CCCC1 6703013 FDOTUBQCPNXSBN-UHFFFAOYSA-N 248.326 1.583 0 50 BDAA C[C@H](CCCN)NC(=O)NC[C@H]1CC=CCC1 417302197 QQHXKMQMLGGFQB-NEPJUHHUSA-N 239.363 1.769 0 50 BDAA Cn1cncc1Cc1noc(C2CCC2)n1 170595448 QJTOERWDVOBNKI-UHFFFAOYSA-N 218.260 1.661 0 50 BDAA O=C(OCc1ccccc1)N1C[C@H]2C(O)[C@@H]2C1 100004624 YZHMURXJGAUNBY-GHMZBOCLSA-N 233.267 1.246 0 50 BDAA COc1cccc(-c2n[nH]c(=O)n2C(C)C)c1 65373639 DRYSNFUBKVEPHH-UHFFFAOYSA-N 233.271 1.828 0 50 BDAA Clc1ccc([C@H]2NCCc3[nH]cnc32)cn1 65462002 DWVBTVWUBNFFGJ-SNVBAGLBSA-N 234.690 1.693 0 50 BDAA O=C1c2ccccc2CN1C1CCNCC1 34553554 CIIHUTUQILHWCS-UHFFFAOYSA-N 216.284 1.394 0 50 BDAA CC(C)OC(=O)[C@H]1[C@H](C)C[C@@]2(C)C[C@H]1C(=O)O2 504009967 ATRYNTYJVRXRKI-DNJQJEMRSA-N 240.299 1.916 0 50 BDAA biogenic NC(=O)c1cccc(F)c1C(F)(F)F 2382157 JEHSVMLIHCECTD-UHFFFAOYSA-N 207.126 1.943 0 50 BDAA in-vitro O=C1N=CC=C[C@@H]1c1noc(-c2ccoc2)n1 241447096 NRDXRNJVRGBFLM-MRVPVSSYSA-N 229.195 1.580 0 50 BDAA O=C(O)c1cc[n+](Cc2ccccc2)cc1 32919125 UWNPZLXDQBAYQA-UHFFFAOYSA-O 214.244 1.721 0 50 BDAA CS[C@H](C)C(=O)N(C)c1ccc(F)cn1 335445015 NDCBSUQYIFMQQD-SSDOTTSWSA-N 228.292 1.935 0 50 BDAA Cn1nccc1C(=O)N1CCC[C@H]1c1ncc[nH]1 335812134 WBCFALBAQMMFIW-VIFPVBQESA-N 245.286 1.121 0 50 BDAA COC[C@]1(C(=O)Nc2ccsc2)CCNC1 261587954 RZXBBCGRQSLRLZ-NSHDSACASA-N 240.328 1.313 0 50 BDAA C[C@H]1CCN(CCO)CCN1Cc1ccccc1 177842957 YTUVMHUKVKWZEJ-AWEZNQCLSA-N 248.370 1.575 0 50 BDAA Cn1nnc2c(Br)cccc21 85385112 RIFALXBGBJHMER-UHFFFAOYSA-N 212.050 1.731 0 50 BDAA CCOC(=O)C(=O)c1cccc(CC)c1 86005646 MPYQTBFSOBOIRI-UHFFFAOYSA-N 206.241 1.995 0 50 BDAA C[C@@H](c1ccc(F)cc1)N1CCC[C@@H](O)C1=O 148476009 IFGZRWAEKGVSCT-JOYOIKCWSA-N 237.274 1.870 0 50 BDAA CC(C)(C)OC(=O)N1CCNC[C@H](F)C1 91302541 BAKGBADRUJJHIM-QMMMGPOBSA-N 218.272 1.165 0 50 BDAA CC(=O)OCc1onc(C)c1Br 95936044 USGKSLUGKUUZSM-UHFFFAOYSA-N 234.049 1.809 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@@H](CN)[C@H](F)C1 95629882 PWWDRFMQLZQJAY-DTWKUNHWSA-N 232.299 1.540 0 50 BDAA COc1cccc2c1C1(CCNCC1)C(=O)N2 299889008 BZEQFYTXNQLTRE-UHFFFAOYSA-N 232.283 1.269 0 50 BDAA Nc1ncc(-c2noc(C3CCC3)n2)cn1 725273608 ORGRGJBOCQMPBF-UHFFFAOYSA-N 217.232 1.376 0 50 BDAA CCOc1cccc2c1OC[C@H]([C@H](C)N)C2 675063568 IITOSLYLEAZXOE-GXSJLCMTSA-N 221.300 1.984 0 50 BDAA O=C(O)[C@H]1Cc2ccccc2O[C@H]1C(F)F 685939317 QYIUGQOEDXBLHI-IONNQARKSA-N 228.194 1.956 0 50 BDAA O=C(Nc1nncs1)[C@H]1C[C@@H]2CC[C@H](C1)O2 1875306496 IILWLQQOFMJBKC-WHUPJOBBSA-N 239.300 1.434 0 50 BDAA CS(=O)(=O)CCNc1cc(Cl)ccn1 952883873 SLPXDLCUXLIXCX-UHFFFAOYSA-N 234.708 1.192 0 50 BDAA O=C(Cc1ccco1)NCCc1ccns1 881505204 QTIDACJYTHPLHX-UHFFFAOYSA-N 236.296 1.638 0 50 BDAA O=C(O)C1C[C@H]2COC[C@@H](C1)C2(F)F 1775956047 LBRQCZDIBRDJLZ-DGUCWDHESA-N 206.188 1.379 0 50 BDAA Brc1ncc2cccnc2n1 1775956590 DKGRXGUOGIHQTC-UHFFFAOYSA-N 210.034 1.787 0 50 BDAA CNC(=O)c1cc2c(cc1Cl)NC(=O)C2 1319268063 IMJNMIFKZSHHCG-UHFFFAOYSA-N 224.647 1.194 0 50 BDAA Cc1cc(C(=O)O)ncc1Br 40448813 RMSVDYVOLGRLNJ-UHFFFAOYSA-N 216.034 1.851 0 50 BDAA in-vitro C[C@H](N[C@H](C)c1nnnn1C1CC1)C1CCC1 192887629 XUGYQXJWABEJJF-DTWKUNHWSA-N 235.335 1.847 0 50 BDAA COc1cc([C@H](C)NC[C@H](C)CCO)sn1 725376939 HCCYVWKHJBRFGN-BDAKNGLRSA-N 244.360 1.821 0 50 BDAA CCn1cc2c(C(=O)N(C)C)cccc2cc1=O 585122860 CHICKRUSYJENHQ-UHFFFAOYSA-N 244.294 1.723 0 50 BDAA Cc1nc2oc(-c3ccccc3)nc2c(=O)[nH]1 196274455 HKOSPKUDJAFFEG-UHFFFAOYSA-N 227.223 1.887 0 50 BDAA O=C(O)c1cccc(N2CCCC2=O)c1 257733 QESXXFDZRITHKE-UHFFFAOYSA-N 205.213 1.512 0 50 BDAA in-vitro CC(C)CN1CCCN(CCCC(=O)O)CC1 1529144126 MVBQCEPTESQKAU-UHFFFAOYSA-N 242.363 1.515 0 50 BDAA C[C@@H]1C=CC[C@@H]2C(=O)N(c3nccs3)C(=O)[C@H]21 248335569 NGOWIZARTJMCMB-VGMNWLOBSA-N 248.307 1.845 0 50 BDAA C[C@@]12C[C@@H]1CN(c1nc(C(N)=O)cs1)C2 1772808007 DXXICSVIAYVLQC-LDWIPMOCSA-N 223.301 1.088 0 50 BDAA C[C@H]1CN1C(=O)c1cccc(C(=O)N2C[C@H]2C)c1 5735796 PQJYXFVJBSRUPG-JSFIFOFKSA-N 244.294 1.375 0 50 BDAA CCc1cc(Cl)nc(N2CCOCC2)n1 19090461 QBLWJUZCFCIFMB-UHFFFAOYSA-N 227.695 1.529 0 50 BDAA in-vitro CN1CCN(Cc2ccccc2N)CC1 19279932 FRPRBZVFSKUCPZ-UHFFFAOYSA-N 205.305 1.016 0 50 BDAA in-vitro CCOCC(=O)Nc1cc(F)cc(F)c1 4838655 OPTVKMJWVGWNOS-UHFFFAOYSA-N 215.199 1.940 0 50 BDAA CCOC(C)(C)C(=O)NCCC1(O)CCCC1 404165097 HDXYPLVRWFGRCR-UHFFFAOYSA-N 243.347 1.613 0 50 BDAA Cc1ccc(C(=O)N(C)[C@H]2C[C@@H](C(=O)O)C2)o1 659228055 XSEYQQPPEJIVMO-DTORHVGOSA-N 237.255 1.523 0 50 BDAA CC(=O)Nc1c(C)cc(C(=O)O)cc1C 1698870 MLDROYFTXVEVOV-UHFFFAOYSA-N 207.229 1.960 0 50 BDAA COc1ccc([C@H]2OC=N[C@@H]2C(=O)O)cc1 1857796584 KVENNPQDFVZYRY-VHSXEESVSA-N 221.212 1.248 0 50 BDAA OCCN[C@H]1CCCCc2cc3c(cc21)OCO3 2325808760 OGQNMDUFMYHSAC-LBPRGKRZSA-N 249.310 1.765 0 50 BDAA CNC[C@@H](C)Cc1ccc2c(c1)OCO2 71746256 OUDAACSONIJLOT-VIFPVBQESA-N 207.273 1.813 0 50 BDAA in-vitro O=P1(O)COc2ccccc2OC1 190559 TUTPVENANPCZMJ-UHFFFAOYSA-N 200.130 1.643 0 50 BDAA NC(=O)CCN1CCCC[C@H]1c1cccnc1 460035 NRMHXNXTBHZFPV-LBPRGKRZSA-N 233.315 1.484 0 50 BDAA biogenic COC(=O)Cn1cccc1C(=O)c1ccccc1 3913704 SGOFLVYVFVOKJC-UHFFFAOYSA-N 243.262 1.892 0 50 BDAA Cc1ccc(CNCCCN2CCOCC2)cc1 4559164 AVADLZSBYLRYPU-UHFFFAOYSA-N 248.370 1.807 0 50 BDAA NC(=O)C1CCN(Cc2ccccc2)CC1 6667539 ARYICIJWHSZXTO-UHFFFAOYSA-N 218.300 1.384 0 50 BDAA O=S(=O)(c1ccccn1)N1CCC=C(F)C1 329689464 CMTHPZIROKPHEW-UHFFFAOYSA-N 242.275 1.329 0 50 BDAA Fc1ccc(CN2CCNCC2)cc1F 22942245 BZUZZARHVURUSK-UHFFFAOYSA-N 212.243 1.370 0 50 BDAA CN1C(=O)[C@@]2(CCCNC2)c2ccccc21 67425214 WFVNSFIYTRKAIS-CYBMUJFWSA-N 216.284 1.284 0 50 BDAA COc1cc(N)c(C=O)cc1Br 116552013 ATTFTXASVWTGHE-UHFFFAOYSA-N 230.061 1.852 0 50 BDAA CCn1c(C)cc(C(=O)N2CCCNCC2)c1C 237201968 ITOCHKSFAOPIJP-UHFFFAOYSA-N 249.358 1.560 0 50 BDAA COC(=O)c1ccc(C(OC)OC)cc1 394830 YUTFBICAYRWLGQ-UHFFFAOYSA-N 210.229 1.765 0 50 BDAA biogenic N[C@H](C(=O)O)c1cccc(Cl)c1F 2528398 ZIVKCKDAFNYYSS-ZETCQYMHSA-N 203.600 1.564 0 50 BDAA O=C(O)[C@@H]1CS[C@@H]2c3ccccc3C(=O)N12 4027306 IXPPKDOOVXQPGI-WCBMZHEXSA-N 235.264 1.341 0 50 BDAA biogenic CN(Cc1cc(Cl)ccc1F)C(N)=O 258780701 YIHQXGSGZNCHND-UHFFFAOYSA-N 216.643 1.990 0 50 BDAA N[C@H](CO)c1ccc(Cl)c(Cl)c1 34384619 LXYGOSJYDNZVTO-MRVPVSSYSA-N 206.072 1.986 0 50 BDAA CCc1oc(C(=O)N2CC[C@H](CN)C2)cc1C 178545249 CPJLIQXPEBXOFO-SNVBAGLBSA-N 236.315 1.571 0 50 BDAA COc1cc(NC(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)ccn1 333868226 OQWHSUMWTOTUIK-MXWKQRLJSA-N 248.282 1.596 0 50 BDAA COc1cc(N)nc(Br)c1 91301705 FHWXKDVDUIKUFF-UHFFFAOYSA-N 203.039 1.435 0 50 BDAA Fc1ccc(-c2ncc3c(n2)CNC3)cc1 95705146 FGZDOTXOBKHRKA-UHFFFAOYSA-N 215.231 1.886 0 50 BDAA CC(=O)CS(=O)(=O)c1cccnc1Cl 96511533 QDGKJAVYSQEKNR-UHFFFAOYSA-N 233.676 1.098 0 50 BDAA Cn1cc(C(=O)O)c(NC(=O)OC(C)(C)C)n1 261508033 PCLCSLYRVSPJKB-UHFFFAOYSA-N 241.247 1.465 0 50 BDAA C[C@@H]1CCCN(C(=O)Cn2ccc(=O)cc2)CC1 584899091 JLPUNFYXDZENPF-GFCCVEGCSA-N 248.326 1.497 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1C[C@H]2O 67176154 HDPGSWMTDGGUEB-IWSPIJDZSA-N 213.277 1.377 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CC2(CC(=O)C2)C1 50183964 HQHRAGXKFOTSQE-UHFFFAOYSA-N 211.261 1.586 0 50 BDAA in-vitro CC(C)(O)C1CN(C(=O)c2ccc(Cl)o2)C1 170086774 BYUIPFNHHKOQKN-UHFFFAOYSA-N 243.690 1.776 0 50 BDAA C[C@@H]1CSC[C@@H]1Nc1ncc(F)cn1 306986172 ONGCLYJSCXLPMR-SVRRBLITSA-N 213.281 1.779 0 50 BDAA C[C@H]1OCCC[C@H]1C(=O)Nc1ncccc1O 190173843 BUXBWOLXYPNONV-RKDXNWHRSA-N 236.271 1.541 0 50 BDAA CSc1ccc(/C=C2\NC(=O)NC2=O)cc1 2060451 XTMVUGQFVUETDJ-TWGQIWQCSA-N 234.280 1.589 0 50 BDAA CCCc1cnc(C)nc1N[C@H]1CCCNC1=O 1529109857 GOJNDKIOQCWKOM-NSHDSACASA-N 248.330 1.428 0 50 BDAA CCN(C)c1ccnc(NCC[C@H](C)OC)n1 1704299800 KKCXYFQMOQAITK-JTQLQIEISA-N 238.335 1.770 0 50 BDAA C[C@@H](c1ccncn1)N(C)C(=O)c1cnsc1 1857694699 IELNVFOEJVTIGD-QMMMGPOBSA-N 248.311 1.766 0 50 BDAA COC(=O)[C@H]1CCc2nnc(-c3ccc[nH]3)n2C1 601044031 GGCZFDRVLDXZIZ-QMMMGPOBSA-N 246.270 1.009 0 50 BDAA CC(C)CN1C(=O)c2ccc(N)cc2C1=O 544800 NMJKQKWZDKOARK-UHFFFAOYSA-N 218.256 1.521 0 50 BDAA in-vitro N[C@@H](Cc1ccc2ccccc2n1)C(=O)O 2244320 CRSSRGSNAKKNNI-JTQLQIEISA-N 216.240 1.189 0 50 BDAA in-vitro Cc1cc(C)n(Cc2ccc(C(=O)O)o2)n1 4124661 BPVDCRCAORFYHG-UHFFFAOYSA-N 220.228 1.839 0 50 BDAA in-vitro Cc1ccc(CN2CCNCC2=O)cc1C 19088512 JDQLCQPPLOATHR-UHFFFAOYSA-N 218.300 1.235 0 50 BDAA in-vitro Fc1ccccc1-c1[nH]nc2c1CNCC2 20221834 VOGZQPQAMQJQCG-UHFFFAOYSA-N 217.247 1.862 0 50 BDAA in-vitro Cc1ccnc(NC[C@@H](CO)[C@@H]2CCOC2)c1 684601893 JIZYWIPXJSTKCP-NEPJUHHUSA-N 236.315 1.447 0 50 BDAA O=C(Cc1ccccc1F)N1CCCC1 13324112 WTYSHILYDHOQJH-UHFFFAOYSA-N 207.248 1.991 0 50 BDAA Cc1cc(C(=O)N[C@H](C)CC(=O)O)co1 161396494 CYJQHWFUVGPWSM-ZCFIWIBFSA-N 211.217 1.181 0 50 BDAA N=C1NC(=O)/C(=C/c2ccccn2)S1 16905077 LHGOQMPIWSCKBA-ALCCZGGFSA-N 205.242 1.220 0 50 BDAA Cc1cccnc1N1C(=O)[C@H]2CC=CC[C@H]2C1=O 15685581 JPLBPDLPPAMUSG-PHIMTYICSA-N 242.278 1.846 0 50 BDAA CO[C@@H](C1CC1)C(F)(F)CN[C@H](C)C(=O)O 2325775721 HKVYDSOJVPCZGH-SVRRBLITSA-N 237.246 1.109 0 50 BDAA C[C@@H]1CCN(CC(=O)O)[C@@H]2CCCC[C@@H]12 230273713 RMJCYTRHIVJWJV-OUAUKWLOSA-N 211.305 1.972 0 50 BDAA C[C@@H]1CCN(C(=O)[C@@H](CN)c2ccccc2)[C@@H]1C 237372269 BUXCMGQFLAVFFM-BZPMIXESSA-N 246.354 1.986 0 50 BDAA CNC(=O)[C@H](C)N(C)Cc1ccc(C(C)=O)cc1 65396272 FURUQYQITIJGCO-JTQLQIEISA-N 248.326 1.456 0 50 BDAA O=C(N[C@@H](C1CCC1)C1CC1)c1c[nH]nn1 325219441 PWTGJSINNJJFLN-JTQLQIEISA-N 220.276 1.113 0 50 BDAA O=C(Nc1ccc(F)cc1)N[C@@H]1C[C@H]1CO 336151033 NKDFEERPMIMMGS-OIBJUYFYSA-N 224.235 1.328 0 50 BDAA COc1cc(OC)c2c(c1)C(=O)O[C@H]2OC 57103 JNVLFUCEKYADLU-LLVKDONJSA-N 224.212 1.519 0 50 BDAA CCOC(=O)C1CCN(c2ccccn2)CC1 244883 FLLUAZVTWIPHJA-UHFFFAOYSA-N 234.299 1.861 0 50 BDAA Cc1cc(C)n(CC(=O)NC2CCCCC2)n1 411863 LRLGPYBYEJHUAH-UHFFFAOYSA-N 235.331 1.949 0 50 BDAA CC(=O)Nc1nc(C)nc(C)c1C(C)=O 759504 GESVQWKVVUJRNL-UHFFFAOYSA-N 207.233 1.254 0 50 BDAA COc1ccccc1-n1ncc(C(=O)O)c1C 2532531 CXZVLXYXEQMPBU-UHFFFAOYSA-N 232.239 1.888 0 50 BDAA Cc1cc(C)c(C)c(S(=O)(=O)NN)c1C 2569085 GFXMTBMOSXPILB-UHFFFAOYSA-N 228.317 1.072 0 50 BDAA O=C(NC1=NCCS1)c1c(F)cccc1F 4749504 WPGZVYNYSZXJKT-UHFFFAOYSA-N 242.250 1.797 0 50 BDAA [O-][n+]1ccc(CCCc2ccncc2)cc1 8701042 ZBYYQQVUXWUWCD-UHFFFAOYSA-N 214.268 1.890 0 50 BDAA NC(=O)c1ccccc1NC(=O)C1CCC1 9113738 HXUFIZDRFVMBOS-UHFFFAOYSA-N 218.256 1.524 0 50 BDAA O=C(NCc1cccnc1)NCc1ccco1 9874415 UAHZOWAVPZRZQX-UHFFFAOYSA-N 231.255 1.674 0 50 BDAA CC(=O)O[C@@H]1C(=O)c2ccccc2N1C(C)=O 100318833 BZEUOXSSWJAGHL-GFCCVEGCSA-N 233.223 1.125 0 50 BDAA CC(C)=C1[C@H]2C=C[C@H]1[C@@H](C(=O)O)[C@H]2C(=O)O 100923329 IKLSQBFKMHKBBC-ZXZZCXTASA-N 222.240 1.540 0 50 BDAA Cc1ccc(NC(=O)NC[C@H](C)O)cc1C 119659542 LXVWPIYSFJVPPM-JTQLQIEISA-N 222.288 1.806 0 50 BDAA Cn1ccc(-c2cc(F)cc(C(=O)O)c2)n1 232244772 YDWONTDNMUALKW-UHFFFAOYSA-N 220.203 1.924 0 50 BDAA CC(C)(C)OC(=O)N1CCC2(CC1)NCCO2 63110791 SSTKSZCFMRRXBA-UHFFFAOYSA-N 242.319 1.333 0 50 BDAA CNC[C@@H]1CCN1C(=O)OC(C)(C)C 211577345 ORGMIXQZUVFNHU-QMMMGPOBSA-N 200.282 1.215 0 50 BDAA in-vitro CCOC(=O)Nc1ccc(OC)cc1N 337815 YAXTYMVSMLDBTC-UHFFFAOYSA-N 210.233 1.846 0 50 BDAA COCC(=O)Nc1cccc(-c2cnn(C)c2)c1 32534883 LAAVNJUVSSYJRN-UHFFFAOYSA-N 245.282 1.672 0 50 BDAA Cc1nc(N)ncc1-c1ccc2c(c1)OCO2 2510550 WXIUNHSHPCWDNN-UHFFFAOYSA-N 229.239 1.763 0 50 BDAA Cn1cc(-c2cc(=O)[nH]c([C@@H]3CC3(C)C)n2)cn1 236116453 MCYZZIQHMLMVCG-VIFPVBQESA-N 244.298 1.684 0 50 BDAA CN(C)c1n[nH]c(NC(=O)C[C@@H]2CC[C@H]3C[C@H]23)n1 333124127 VQVIQDICKWROCP-CIUDSAMLSA-N 249.318 1.245 0 50 BDAA O=C(NCCc1ncc[nH]1)C1CC=CC1 128719418 DCJUWGVIELACPJ-UHFFFAOYSA-N 205.261 1.035 0 50 BDAA CC(C)(C)OC(=O)NC[C@H]1C[C@H](F)CN1 238172576 BLEBGRGBFNZIIP-JGVFFNPUSA-N 218.272 1.211 0 50 BDAA Cc1ccc(/C=C2\N=C([N+](=O)[O-])OC2=O)cc1 334163095 LLZBJHJHQSTOCZ-TWGQIWQCSA-N 232.195 1.525 0 50 BDAA C[C@H](NC(=O)CCc1cn[nH]c1)c1cccnc1 534592019 HLNPZVRCUGDTLL-JTQLQIEISA-N 244.298 1.615 0 50 BDAA CCOC(=O)c1cnn2ccc(O)cc12 95628510 DEPKHKBDTJZIFB-UHFFFAOYSA-N 206.201 1.217 0 50 BDAA O=C(O)[C@H]1CCN(C2CSCCSC2)C1 238646789 NKWQBKFEXROZCU-QMMMGPOBSA-N 247.385 1.242 0 50 BDAA NC[C@H]1CCCN1C(=O)/C=C/c1cccc(F)c1 238045724 PHRMZIMBDVBNJD-KTRBRXNASA-N 248.301 1.789 0 50 BDAA CCN(CC)CC1(Nc2nccc(NC)n2)CC1 823076044 NSARBAMZJLDWSU-UHFFFAOYSA-N 249.362 1.805 0 50 BDAA [O-][n+]1cc(Cl)cc(Br)c1 65337486 PJXHYRWSZICBHI-UHFFFAOYSA-N 208.442 1.736 0 50 BDAA in-vitro C[C@@H](C(=O)N[C@@H]1CC[C@H](O)C1)c1cccc(O)c1 1775987895 UNCGJOSNJGVUKA-XWIASGKRSA-N 249.310 1.525 0 50 BDAA Nc1nc2ccc(Br)cn2n1 51951641 XHBQNLHFUPSZNL-UHFFFAOYSA-N 213.038 1.074 0 50 BDAA in-vitro CCN(C)C(=O)[C@]1(N)CCc2c(OC)cccc21 1353274193 KSWHDYADLUTDII-AWEZNQCLSA-N 248.326 1.274 0 50 BDAA CNC(=O)Cc1ccccc1Br 38537530 GLJWLOQCRSVLGH-UHFFFAOYSA-N 228.089 1.738 0 50 BDAA in-vitro Brc1cnc(C2OCCO2)s1 95348008 FUGHWGLCEYOMJY-UHFFFAOYSA-N 236.090 1.951 0 50 BDAA in-vitro CCC(CC)[C@@H](O)CNc1cnccn1 110601844 GHBQTQVFRVPNSX-JTQLQIEISA-N 209.293 1.686 0 50 BDAA COC(=O)[C@@H](C)Nc1ccc(N2CCC2=O)cc1 281313149 UQQQMWBYKPMBAI-SECBINFHSA-N 248.282 1.397 0 50 BDAA O=C1[C@H]2CCCN2C(=O)N1CC=C(Cl)Cl 585090015 OBAKRFCITOOSPX-ZCFIWIBFSA-N 249.097 1.732 0 50 BDAA Cc1nn[nH]c1NC(=O)C[C@@H]1C[C@H]2CC[C@H]1C2 585128324 YOSVWBUDEJETNO-GUBZILKMSA-N 234.303 1.878 0 50 BDAA O=C(NOC1CCC1)[C@@H]1CSCCS1 812787712 FNEKJIOAFLOYHA-QMMMGPOBSA-N 233.358 1.435 0 50 BDAA CCc1nc(N)nc(NCc2nccn2C)c1C 1704335046 KEYHPGFDWIRCFX-UHFFFAOYSA-N 246.318 1.275 0 50 BDAA CO[C@@H]1CC[C@H](NC(=O)N[C@H](C)C(C)C)C1 248747331 JUGPHOWTWKIHMQ-OUAUKWLOSA-N 228.336 1.898 0 50 BDAA COCCc1noc([C@@H]2CCCCN2)n1 19089643 FURLRCJFIPRBKA-QMMMGPOBSA-N 211.265 1.073 0 50 BDAA Cc1cnnc(N2C[C@H]3[C@H]4CC[C@H](N4)[C@H]3C2)c1C 1857679318 UBDUMKRLZWGDHK-MPZDIEGVSA-N 244.342 1.280 0 50 BDAA CC(C)(C)OC(=O)N1CCC(O)CC1 66271 PWQLFIKTGRINFF-UHFFFAOYSA-N 201.266 1.378 0 50 BDAA in-vitro CCOC(=O)c1ccc(N2CCC(=O)CC2)nc1 19517815 BIQRIKRNTXHPLU-UHFFFAOYSA-N 248.282 1.428 0 50 BDAA in-vitro COC(=O)[C@H](CN)Cc1cccc(C)c1 20579330 CNQSDZIRRVQLFL-NSHDSACASA-N 207.273 1.285 0 50 BDAA in-vitro O=c1[nH]c2c(F)ccc(Br)c2[nH]1 238617157 LGZAKFPREYNCRC-UHFFFAOYSA-N 231.024 1.758 0 50 BDAA Cc1cc(CN2C[C@@H](C)OC[C@H]2C)on1 225218251 FETWKMZMWBCWEK-NXEZZACHSA-N 210.277 1.592 0 50 BDAA CNCc1nnc(N2CC[C@@H](CC(C)C)C2)o1 307836858 QODGBEMEQPRNRL-JTQLQIEISA-N 238.335 1.661 0 50 BDAA O=C(CCCc1cnccn1)Nc1nccs1 2325807882 BSBFOSVMXJSWGN-UHFFFAOYSA-N 248.311 1.895 0 50 BDAA O=C1N[C@H](c2ccncc2)Nc2ccccc21 65294 WHSLICPSSNGCOM-GFCCVEGCSA-N 225.251 1.936 0 50 BDAA CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 80812 DZTHIGRZJZPRDV-LBPRGKRZSA-N 246.266 1.300 0 50 BDAA endogenous,in-man Cc1cccc(Cn2cc[n+](C)c2C)c1 281322 AJDXQGVVYOFJAK-UHFFFAOYSA-N 201.293 1.978 0 50 BDAA COc1ccc(C)cc1N1C(=O)CCC1=O 398706 GARJPXYZHGTQEQ-UHFFFAOYSA-N 219.240 1.657 0 50 BDAA Cc1cccc(OCC(=O)N2CCCC2)c1 580927 DWQTYDILPPEJTH-UHFFFAOYSA-N 219.284 1.996 0 50 BDAA COC(=O)[C@H](C)Oc1ccc(C=O)cc1OC 619258 VMRFCVWUKKGUSN-QMMMGPOBSA-N 238.239 1.448 0 50 BDAA CNS(=O)(=O)Oc1ccc(Cl)cc1 1537103 LQPXMQWXTFWTIM-UHFFFAOYSA-N 221.665 1.183 0 50 BDAA CCn1cc(N)c(C(=O)NC2CCCCC2)n1 2538872 CVRNLPKMUKIJEJ-UHFFFAOYSA-N 236.319 1.548 0 50 BDAA CNCc1nc(-c2ccc(C)cc2)no1 4843328 HRSLVDHYQYLWCS-UHFFFAOYSA-N 203.245 1.764 0 50 BDAA CCCCCn1ncc(O)c(Cl)c1=O 6244271 IHMQSANKLOVBGN-UHFFFAOYSA-N 216.668 1.793 0 50 BDAA NC[C@]12C[C@@H]1CN(Cc1ccccc1)C2 100251973 JUOOTPCVPUXCDN-OLZOCXBDSA-N 202.301 1.467 0 50 BDAA CCc1nc2nc3c(cn2n1)C(=O)CCC3 8731904 WSVLDWNROGRKBS-UHFFFAOYSA-N 216.244 1.206 0 50 BDAA COC(=O)c1cc(N)c(N)cc1Cl 59306992 YZANWUCFEFJRMT-UHFFFAOYSA-N 200.625 1.291 0 50 BDAA CCOc1ccccc1N1C(=O)CCC1=O 9764059 RFBJONHMLWBEPI-UHFFFAOYSA-N 219.240 1.739 0 50 BDAA C=CC(=O)N1c2ccccc2C(=O)N2CCC[C@@H]21 863971297 NPNRLNAYSWESRX-LBPRGKRZSA-N 242.278 1.781 0 50 BDAA C=CC(=O)N[C@H]1CCCN2CCCC[C@@H]12 863970898 YUHFAAKWLMVQFL-QWRGUYRKSA-N 208.305 1.306 0 50 BDAA CN1C(=O)CC(O)=C(C(=N)c2ccccc2)C1=O 101018679 CZLOFYRMRUAJFB-UHFFFAOYSA-N 244.250 1.255 0 50 BDAA CSc1nc(C(=O)NC(C)(C)CO)cs1 20254659 KGSRBDGGIRDGQX-UHFFFAOYSA-N 246.357 1.366 0 50 BDAA O=S(=O)(C1CC1)N1CCC[C@@H]1C1CCC1 173112111 LSJUCNCHDHYNFA-LLVKDONJSA-N 229.345 1.743 0 50 BDAA C[C@@]12CNC[C@@H]1COC(=O)N2Cc1ccccc1 407947219 DBECMDFGGFMQBP-TZMCWYRMSA-N 246.310 1.617 0 50 BDAA COC(=O)[C@@]1(C)CC[C@@H](C(=O)O)C1(C)C 160442 CNHMFZIFLREWPF-WRWORJQWSA-N 214.261 1.687 0 50 BDAA biogenic O=C(Cc1ccc(F)cc1)N1CCCC1 303716 RFYBLSAWBUIZOO-UHFFFAOYSA-N 207.248 1.991 0 50 BDAA O=C([C@@H]1CCSC1)N1CCC[C@@H]1CF 334254516 XYYSIRUFMWMCMQ-RKDXNWHRSA-N 217.309 1.700 0 50 BDAA NC(=O)c1cc(C(=O)c2ccccc2F)c[nH]1 2508552 XFALXSOMBWQBNJ-UHFFFAOYSA-N 232.214 1.484 0 50 BDAA CC1(C)C[C@@H](NC(=O)[C@@H]2CC2(F)F)CCO1 334671318 QSVDDDFKPGMQMH-YUMQZZPRSA-N 233.258 1.715 0 50 BDAA COc1ccc([C@H]2CC(=O)NCCS2)cc1 39251770 GVYWKFZAQBPVIC-LLVKDONJSA-N 237.324 1.989 0 50 BDAA NCc1cccnc1OC1CCC(=O)CC1 217431492 ZQQIYCYTRYZITG-UHFFFAOYSA-N 220.272 1.431 0 50 BDAA CC(C)(C)OC(=O)NC(CF)(CF)C(=O)O 146321061 HKNROYNOBSCALB-UHFFFAOYSA-N 239.218 1.274 0 50 BDAA O=C(B(F)F)c1ccc(Br)cn1 526058552 JDOGEUHBIHVBGL-UHFFFAOYSA-N 233.808 1.993 0 50 BDAA C[C@H](C(=O)O)N1CCO[C@@H](c2ccccc2)C1 299752428 UCNBTPSLAGYJSG-ZYHUDNBSSA-N 235.283 1.533 0 50 BDAA O=C([C@@H]1[C@H]2CNC[C@H]21)N1CCc2ccccc2C1 526055770 AELZFNWFJMNYTM-WDNDVIMCSA-N 242.322 1.037 0 50 BDAA CC(C)(C)OC(=O)N1C(=O)Cc2ccncc21 201846637 NAVWHOPYWKZKBJ-UHFFFAOYSA-N 234.255 1.906 0 50 BDAA C[C@H]1CN(CCC(=O)O)Cc2ccccc2O1 299762566 XHASICXSPPXOAA-JTQLQIEISA-N 235.283 1.744 0 50 BDAA Cc1nnc(N[C@@H](C)c2nn(C)cc2O)nc1C 1875288041 LNXAYETUIXNBIG-QMMMGPOBSA-N 248.290 1.101 0 50 BDAA C=CC(=O)N(C)C[C@H]1CCCN1c1cccnn1 1875366036 XIZRDGXSDLIFIK-LLVKDONJSA-N 246.314 1.090 0 50 BDAA CCN(CC)CC(=O)Nc1ccsn1 1302923686 CXUTZRXEVXGEEO-UHFFFAOYSA-N 213.306 1.423 0 50 BDAA CCC(CC)[C@@H](N)C1(O)C[C@@H]2CC[C@H](C1)N2 958528256 PHNBYBSNDZJDNE-DAAZQVBGSA-N 226.364 1.395 0 50 BDAA NS(=O)(=O)c1ccccc1[C@H]1CC1(F)F 1772717118 YHDMYFSPPZTFOQ-SSDOTTSWSA-N 233.239 1.457 0 50 BDAA O=C(O)c1cc(C(F)(F)F)nn1C1CC1 958682911 SLDLVJXMRNWNLZ-UHFFFAOYSA-N 220.150 1.935 0 50 BDAA C=CC(=O)NC[C@@H]1CCCN1c1ccccc1 1775998937 MHZQOTIHWIXDGG-ZDUSSCGKSA-N 230.311 1.958 0 50 BDAA Cc1cc(CN(C)Cc2n[nH]c3c2CCC3)on1 19794390 ZPCGVSTZOKQAAA-UHFFFAOYSA-N 246.314 1.827 0 50 BDAA C[C@@H](CC1CCCC1)C(=O)N[C@H]1CCOC1=O 585089504 SBRUUUMYRINETM-ONGXEEELSA-N 239.315 1.635 0 50 BDAA Cc1nnnn1Cc1cc(C(C)(C)C)on1 278568596 NJONXJLLIAGTKE-UHFFFAOYSA-N 221.264 1.315 0 50 BDAA Cc1[nH]nc(CN[C@@H]2CCCOC2)c1C 716483328 MOEIFIPFWGJBBW-SNVBAGLBSA-N 209.293 1.295 0 50 BDAA CN(C)c1ncccc1-c1ccc(C(N)=O)cn1 1875248719 JLJSQJLZRFOGOQ-UHFFFAOYSA-N 242.282 1.309 0 50 BDAA Cc1nn(C)c(C(=O)O)c1Br 161950 ZUEAEVZRYGUFPS-UHFFFAOYSA-N 219.038 1.189 0 50 BDAA in-vitro CC(=O)CC(=O)Nc1ccc(Cl)cn1 323428 UEZASIMGDHJPTD-UHFFFAOYSA-N 212.636 1.653 0 50 BDAA in-vitro Cc1ccccc1C(=O)N1CCC(C(N)=O)CC1 1203020 NABHXGJAZVYVTR-UHFFFAOYSA-N 246.310 1.333 0 50 BDAA O=C1OC2(CCNCC2)c2ccccc21 2391734 RNMPNVBLQHYANU-UHFFFAOYSA-N 203.241 1.436 0 50 BDAA in-vitro C[C@@H]1CCC[C@H](NCCCN2CCOCC2)C1 2498962 IVZRGHLGFPUBJT-KGLIPLIRSA-N 240.391 1.877 0 50 BDAA CN1C(=O)Cc2c(Br)cccc21 30678193 YYTXVBYHPIORNO-UHFFFAOYSA-N 226.073 1.968 0 50 BDAA in-vitro C=CC(=O)N1CC[C@H](C)[C@H](n2ccnc2)C1 834392742 PGCUQSKCLVCIIA-WDEREUQCSA-N 219.288 1.479 0 50 BDAA N[C@@H](Cc1cccc2[nH]ccc12)C(=O)O 34402729 DSEIRMIVNPCUSR-VIFPVBQESA-N 204.229 1.122 0 50 BDAA in-vitro COC(=O)C1=C(C(=O)OC)[C@H]2[C@@H]1[C@@H]1C=C[C@H]2C1 5209595 KGTYJEHMSCHIIN-OJOKCITNSA-N 234.251 1.081 0 50 BDAA COC(=O)c1ccc2[nH]cc(CCO)c2c1 15935743 GLKOUTDERTUUSN-UHFFFAOYSA-N 219.240 1.489 0 50 BDAA Cc1cccc(CSc2nc(N)cc(=O)[nH]2)c1 16050949 UHECSNHORITUGX-UHFFFAOYSA-N 247.323 1.953 0 50 BDAA N[C@H](Cc1ccccc1)C(=O)NC1CCCC1 19434274 ZJYNYHVEDXMFEQ-CYBMUJFWSA-N 232.327 1.615 0 50 BDAA CCOc1ccccc1NC(=O)/C=C/C(=O)O 1794436 BLCLJDWSZXZERU-BQYQJAHWSA-N 235.239 1.665 0 50 BDAA COc1cccc(C(=O)CCC(=O)O)c1 407938 BYHZTXJBKDZSHX-UHFFFAOYSA-N 208.213 1.743 0 50 BDAA in-vitro C[C@@H](O)c1cc(Br)ccn1 219925581 ZBLMKLZXHHNAGU-RXMQYKEDSA-N 202.051 1.897 0 50 BDAA in-vitro C[C@@H](NC(=O)c1ccnn1C)c1ccccc1 6699316 BSYXOUNPWDZFBY-SNVBAGLBSA-N 229.283 1.911 0 50 BDAA Fc1ccc(OCCN2CCNCC2)cc1 19728603 IHVXZESETSWDAC-UHFFFAOYSA-N 224.279 1.110 0 50 BDAA in-vitro N[C@@H]1CCCN(C(=O)c2ccc(F)cc2)C1 20457460 VIUSVTOXZSTKKV-LLVKDONJSA-N 222.263 1.389 0 50 BDAA in-vitro NCCC(F)(F)C(F)(F)Br 1857783174 WOHLERLDUKEHCS-UHFFFAOYSA-N 223.995 1.958 0 50 BDAA CC(C)(C)N1NC2(CCCCC2)NC1=O 4745144 DEUUDTIKFMRMAL-UHFFFAOYSA-N 211.309 1.975 0 50 BDAA Oc1cc(-c2ccc3c(c2)OCO3)[nH]n1 128361 PISUSBPNURXYPH-UHFFFAOYSA-N 204.185 1.511 0 50 BDAA CNC(=O)N1CCC[C@@H](Cn2cccc2)C1 141415 DHHFKZCNHXYJIE-NSHDSACASA-N 221.304 1.540 0 50 BDAA O=C(N1CCCCC1)n1nnc2ccccc21 152140 FGYPMAAKTFWOMX-UHFFFAOYSA-N 230.271 1.885 0 50 BDAA Nc1ncc2c(n1)-c1ccccc1O[C@@H]2O 1917456 WAZVAFGPLLQIQQ-JTQLQIEISA-N 215.212 1.109 0 50 BDAA COc1ccccc1NC(=S)NC(C)=O 2701955 QAANDJNZKVKTDS-UHFFFAOYSA-N 224.285 1.528 0 50 BDAA O=C(O)COCc1nc2ccccc2s1 2455577 RQFMQUWXKKGYMC-UHFFFAOYSA-N 223.253 1.898 0 50 BDAA N[C@H]1CCc2cc(C(=O)O)c(C(=O)O)cc21 309163534 AHJMMRIFEFFALK-VIFPVBQESA-N 221.212 1.029 0 50 BDAA CC1(CCCC(=O)O)CC(=O)OC(=O)C1 101083960 XUKAJHCWPRDJLJ-UHFFFAOYSA-N 214.217 1.111 0 50 BDAA Cc1ccc(C(=O)Cn2cccnc2=N)cc1 22018627 KSIJFYXNTJEBGO-UHFFFAOYSA-N 227.267 1.554 0 50 BDAA CNC(=O)c1ccc(CN2CCCC2)cc1 10338141 BFZWUKTZYBRNSO-UHFFFAOYSA-N 218.300 1.642 0 50 BDAA CCCCO[C@H]1C[C@H](N(C)CC(=O)O)C1(C)C 236861982 QFOWPUOWYUERKN-QWRGUYRKSA-N 243.347 1.987 0 50 BDAA Cc1ccc(S(=O)(=O)Nc2ncccn2)cc1 33113 CPCXLCCZESBBBZ-UHFFFAOYSA-N 249.295 1.586 0 50 BDAA biogenic COC(=O)/C=C\S(=O)(=O)c1ccccc1 39213681 XWOASDHTCGBACV-FPLPWBNLSA-N 226.253 1.147 0 50 BDAA C[C@H]1COCC[C@@H]1CNS(=O)(=O)C1(C)CC1 336274815 OHXJHIYDYPZIEA-VHSXEESVSA-N 247.360 1.131 0 50 BDAA CCN(CC)C(=O)CC(=O)N(CC)CC 32219238 RTHWPWJSSJEQNU-UHFFFAOYSA-N 214.309 1.113 0 50 BDAA O=C1[C@H]2CCCC[C@H]1[C@@H](N1CCOCC1)CC2 216382950 SNFCONHORNRIMQ-AVGNSLFASA-N 237.343 1.857 0 50 BDAA CCOC(=O)C(=O)c1cc(F)ccc1F 42898707 KGVVMDPRFGTZKT-UHFFFAOYSA-N 214.167 1.711 0 50 BDAA COC(=O)c1ccc2c(Cl)nc(N)nc2c1 139630594 SOBWVRZIMHVNEV-UHFFFAOYSA-N 237.646 1.652 0 50 BDAA COC[C@@H]1[C@@H](Nc2ccnc(C)n2)[C@@H]2CCO[C@@H]21 222339674 RCMKZHIKAUIJBE-LFSVMHDDSA-N 249.314 1.247 0 50 BDAA COC(=O)C1=C(C(=O)OC)CCCCC1 45027876 PICRPOMHYCZCLO-UHFFFAOYSA-N 212.245 1.593 0 50 BDAA CC(C)(C)OC(=O)N1C[C@H](C(=O)O)[C@@H]2C[C@H]21 238855497 SDTQQTUDFXUEEX-BIIVOSGPSA-N 227.260 1.326 0 50 BDAA COc1ccccc1C[C@@H]1CCCN1CC(=O)O 237247424 XBSUFQLNSCVFPY-LBPRGKRZSA-N 249.310 1.787 0 50 BDAA C[S@@](=O)c1ccc(Br)nc1 97757558 ZVUHIPJSZBEXED-JTQLQIEISA-N 220.091 1.582 0 50 BDAA COc1cc(CN)ccc1OC[C@@H]1CCCO1 14000200 ZSKDHYZLZGYADN-NSHDSACASA-N 237.299 1.712 0 50 BDAA Cn1cccc1C(=O)N[C@@H]1C[C@H]1[C@@H]1CCCO1 888099713 MXHFJGKNKQBNOQ-FOGDFJRCSA-N 234.299 1.322 0 50 BDAA NCCc1ccc(OC2CCCC2)nc1 44397914 PXGGCUZYPXZABT-UHFFFAOYSA-N 206.289 1.904 0 50 BDAA in-vitro Cc1cc(C(=O)N[C@H]2CC23CCOCC3)cnn1 1339027492 CFJOHKYXDJAORD-NSHDSACASA-N 247.298 1.084 0 50 BDAA CCN(OC)C(=O)[C@@H]1CSCCS1 1340196022 NPYUNRJENGHYHH-ZETCQYMHSA-N 221.347 1.245 0 50 BDAA Cc1ncsc1CN[C@H]1COC[C@H]1C1CC1 725269961 UXZAPPXJQAZIGO-QWRGUYRKSA-N 238.356 1.966 0 50 BDAA Cc1csc([C@@H](C)N2CCC(=O)NC2=O)n1 86787698 JAEVRLZEUJDDSO-SSDOTTSWSA-N 239.300 1.454 0 50 BDAA CC1(C)CN(Cc2cccs2)C[C@H]1O 279739207 KJOZWSRKXPBVAA-SNVBAGLBSA-N 211.330 1.951 0 50 BDAA CS[C@H](C)C(=O)Nc1cncc(F)c1 281452380 SCYJBNDRWQUVDG-ZCFIWIBFSA-N 214.265 1.911 0 50 BDAA CCc1cc(NC(=O)[C@@H]2CCCO[C@@H]2C)[nH]n1 192150018 UZZOLAZIYFJITD-PSASIEDQSA-N 237.303 1.726 0 50 BDAA CCCN1CCOc2ccccc2[C@H]1C(=O)O 903926068 CUWPMVMCKSITHM-LBPRGKRZSA-N 235.283 1.917 0 50 BDAA O=C(Nc1cnc2c(c1)CNCC2)C1(F)CC1 1616039365 LPGSYAXULHPNFA-UHFFFAOYSA-N 235.262 1.168 0 50 BDAA O=C1O[C@@H](CO)CN1c1cccc(F)c1 3627879 XYUGDJIYKLSISX-SECBINFHSA-N 211.192 1.143 0 50 BDAA in-vitro Cc1cc(O)ccc1Nc1nc(=O)c(C)n[nH]1 8997347 SJJHEGFMPMLOCT-UHFFFAOYSA-N 232.243 1.231 0 50 BDAA Cc1cc(=O)c2ccc(C(=O)O)cc2[nH]1 9880483 BLZBIMQXWLFCHL-UHFFFAOYSA-N 203.197 1.535 0 50 BDAA in-vitro O=C(c1cc2ccccn2c1)N1CCC[C@H]1CO 133352209 WNRJJODPJHHQJL-ZDUSSCGKSA-N 244.294 1.536 0 50 BDAA Cc1nnn(-c2ccc(F)cc2)c1C=O 143113509 GQOCBBFRVFJZHI-UHFFFAOYSA-N 205.192 1.527 0 50 BDAA O=C(O)c1nc(-c2ccccn2)cs1 20444530 SQXPZNRYQFUOOJ-UHFFFAOYSA-N 206.226 1.903 0 50 BDAA in-vitro Nc1c[nH]c2nccc(Br)c12 16678070 RWOSDAABDCYOQZ-UHFFFAOYSA-N 212.050 1.908 0 50 BDAA CC(C)(C)OC(=O)N[C@H]1CCC[C@@H]1O 17176353 CGZQRJSADXRRKN-YUMQZZPRSA-N 201.266 1.425 0 50 BDAA in-vitro C[C@@H]1c2ccccc2CN1C1=NCCN1C 1776003650 CDJMIJSGJNHWQK-SNVBAGLBSA-N 215.300 1.865 0 50 BDAA Cc1nc(-c2cnn(C)c2)nc(C)c1C 2100542845 ISTSMNIFUMYKHM-UHFFFAOYSA-N 202.261 1.802 0 50 BDAA CC[C@]1(CCc2ccccc2)NC(=O)NC1=O 6224917 BPIOFCLDIJNCQY-CYBMUJFWSA-N 232.283 1.607 0 50 BDAA O=C1COC[C@H](c2ccc(C(F)(F)F)cc2)N1 382641713 XEWLUIUJLIBKQK-SECBINFHSA-N 245.200 1.893 0 50 BDAA CC[C@@H](C(=O)O)N1C(=O)c2ccccc2C1=O 57449 URWCIQUEFSJOJG-VIFPVBQESA-N 233.223 1.146 0 50 BDAA O=C(NC[C@@H]1CCCO1)c1cccc(F)c1F 463351 REQMBAOZXBMLKQ-QMMMGPOBSA-N 241.237 1.874 0 50 BDAA CCc1ccc(N[C@@H]2CC(=O)NC2=O)cc1 1060513 YXAJXFRABJGARZ-SNVBAGLBSA-N 218.256 1.076 0 50 BDAA CCOC(=O)CCC(=O)CCC(=O)OCC 1671399 ZGBUXZJMZBBISR-UHFFFAOYSA-N 230.260 1.242 0 50 BDAA in-vitro COCCCNS(=O)(=O)c1ccccc1 2058264 GKSUFCWGVJCSOK-UHFFFAOYSA-N 229.301 1.001 0 50 BDAA CCOC(=O)Cn1cc(Br)cn1 2536983 ILVAPGLHLXVJIN-UHFFFAOYSA-N 233.065 1.209 0 50 BDAA O=C(O)CCS(=O)(=O)Cc1ccccc1F 3031875 BDAQTOXUJYSRFY-UHFFFAOYSA-N 246.259 1.215 0 50 BDAA CNC(=S)Nc1ccc(C(=O)OC)cc1 4982481 LALORMGZKFIVPJ-UHFFFAOYSA-N 224.285 1.389 0 50 BDAA CO[C@@H]1C[C@@H](CO)N(c2ncccc2Cl)C1 309293615 QVZKXIQIPKERLZ-DTWKUNHWSA-N 242.706 1.321 0 50 BDAA Cc1ncoc1C(=O)NCCCc1ccccn1 20407010 OHOIQNVRDAWABJ-UHFFFAOYSA-N 245.282 1.741 0 50 BDAA CS(=O)(=O)Nc1c(N)cccc1Cl 50352799 YVHYQQCEUIJMRM-UHFFFAOYSA-N 220.681 1.294 0 50 BDAA Cc1c(NC(=O)c2cnn(C)c2C)cnn1C 177228356 RTAFWXWACQCMIF-UHFFFAOYSA-N 233.275 1.023 0 50 BDAA CC(C)Cc1n[nH]c(-c2nnc3n2CCCC3)n1 67587688 XRPLXDSPMDPCFJ-UHFFFAOYSA-N 246.318 1.598 0 50 BDAA CO[C@@]1(C(=O)O)CCN(C(=O)OC(C)(C)C)C1 118525796 UIJNTGYEUVCROE-NSHDSACASA-N 245.275 1.097 0 50 BDAA Cc1cc(C)nc(N[C@H](C)Cc2cnccn2)n1 65410271 OCNBYUSZHNTGDG-LLVKDONJSA-N 243.314 1.927 0 50 BDAA CCOC1CN(C(=O)[C@@H]2CCC[C@@H](F)C2)C1 335160453 XTBJROYVOBTGIJ-NXEZZACHSA-N 229.295 1.762 0 50 BDAA CCn1ccc(-c2nnc(S)n2CC)n1 2521314 WMJPNZXPPWGSNZ-UHFFFAOYSA-N 223.305 1.470 0 50 BDAA CC[C@H](C)[C@@]1(CC)C(=O)NC(=O)N=C1N 5555705 QLKBWHMZCWBCBD-QUBYGPBYSA-N 211.265 1.036 0 50 BDAA biogenic CC(C)(C)NC(=O)NCc1cccc(CO)c1 71354264 GECSLPSHLGUYQE-UHFFFAOYSA-N 236.315 1.777 0 50 BDAA COC(=O)[C@H]1CCc2c(ccc(OC)c2C)C1=O 71774111 CCDHFGBCVQNOAU-NSHDSACASA-N 248.278 1.922 0 50 BDAA C[C@H](NC(=O)C1CC(=O)C1)C(C)(F)F 334633337 CTOFEVQWWIDOKJ-YFKPBYRVSA-N 205.204 1.125 0 50 BDAA Cn1ccnc1CN1CC(c2ccccn2)C1 72159313 DTOMRTIZOATYPG-UHFFFAOYSA-N 228.299 1.415 0 50 BDAA NC(=O)N1CC(COc2ccccc2)C1 287272618 QZBNXOPABGUEJG-UHFFFAOYSA-N 206.245 1.076 0 50 BDAA Fc1cnc(N[C@@H]2CCCSC2)nc1 158930582 KWZRZEPOJCTIQQ-MRVPVSSYSA-N 213.281 1.923 0 50 BDAA Cn1nc(N)c2ccc(Br)cc21 64033610 SJCNMXPRXAGVMK-UHFFFAOYSA-N 226.077 1.918 0 50 BDAA in-vitro CNC(=O)CSCC(=O)c1ccccc1 247969950 UHTXEOVYYGMCGH-UHFFFAOYSA-N 223.297 1.349 0 50 BDAA COC(=O)[C@@]12[C@H]3C[C@@H]4[C@@H]1[C@@]41[C@H]4C=C[C@@H](C4)[C@@]321 257355312 AEPMCCIDDSKLOP-MLUKXSCNSA-N 214.264 1.618 0 50 BDAA Cc1ccc2n[nH]cc2c1[C@@H]1NCCC[C@@H]1N 757213064 NPBPLGPEEMOYOP-GXFFZTMASA-N 230.315 1.623 0 50 BDAA C[C@@H](C=C1CCCCC1)N[C@@H]1COC[C@H]1O 1775986609 AOVGPQZKROSGQB-CYZMBNFOSA-N 225.332 1.615 0 50 BDAA C=CC(=O)N1CCC[C@@H]1Cc1ccnn1C 1776005493 CLDTVHJPOLXGSH-LLVKDONJSA-N 219.288 1.140 0 50 BDAA O=c1cc([C@H]2CCOC2)[nH]c(-c2ccco2)n1 1776003676 DAMDQLJUXWLKDQ-QMMMGPOBSA-N 232.239 1.534 0 50 BDAA C=CC(=O)N[C@H](C)c1ccc2c(c1)CCO2 1353214811 HIIZYFUPSJGCEI-SECBINFHSA-N 217.268 1.985 0 50 BDAA CC[C@@H]1[C@@H]2OCC[C@@H]2[C@@H]1NC(=O)c1nc(C)c[nH]1 1565507153 LDLIKQLEUBUXKF-ZDCRXTMVSA-N 249.314 1.261 0 50 BDAA Nc1c(Br)ccn2ccnc12 89202607 YYZDRTPQVBZADT-UHFFFAOYSA-N 212.050 1.679 0 50 BDAA in-vitro C[S@@](=O)Cc1noc([C@H]2CC=CCC2)n1 274045340 WSMBHILKMLIYDT-VXJOIVPMSA-N 226.301 1.772 0 50 BDAA COC(=O)[C@@H](C)CN(C)[C@H](C)c1noc(C)n1 225675857 DOBNSAUZPPUMMQ-JGVFFNPUSA-N 241.291 1.180 0 50 BDAA O=C(Nc1cnn2c1NCCC2)c1cc[nH]c1 1506417864 UEGYMVTUPIWHOU-UHFFFAOYSA-N 231.259 1.279 0 50 BDAA Cc1cc2c(cn1)CN(C(=O)Cc1cc[nH]n1)C2 1857733620 RCDPAYFFBYNLJQ-UHFFFAOYSA-N 242.282 1.198 0 50 BDAA COc1cncc(I)n1 15444530 NSZWVUZALRZRLQ-UHFFFAOYSA-N 236.012 1.090 0 50 BDAA in-vitro N[C@H](Cc1cc(Cl)cc(Cl)c1)C(=O)O 32223593 UAODYKLBUMXKDC-MRVPVSSYSA-N 234.082 1.948 0 50 BDAA in-vitro C=CC(=O)N1CC[C@@H](C)[C@@H](n2ccnc2)C1 834392740 PGCUQSKCLVCIIA-MNOVXSKESA-N 219.288 1.479 0 50 BDAA C[C@@H](C[S@](=O)O)C(=O)Nc1ccccc1 12383577 HTHYNLSGGVIMTR-QMMMGPOBSA-N 227.285 1.483 0 50 BDAA N[C@H](Cc1c[nH]c2c(Cl)cccc12)C(=O)O 13386796 DMQFGLHRDFQKNR-SECBINFHSA-N 238.674 1.776 0 50 BDAA in-vitro C[C@]1(c2ccccc2)NCCN2C(=O)CS[C@@H]21 19287500 CLZVWAWTBIWIMO-CHWSQXEVSA-N 248.351 1.407 0 50 BDAA Cc1ccc(C(=O)N2CCC[C@H](N)C2)cc1 20357434 UUMWHMGHHHFHRR-LBPRGKRZSA-N 218.300 1.558 0 50 BDAA in-vitro CCn1nccc1[C@H]1OCCC[C@@H]1CO 675058691 SOGRBOCBSTUAKK-KOLCDFICSA-N 210.277 1.363 0 50 BDAA CNc1ccc(NC(=O)[C@H]2CCCOC2)cn1 262212158 LTQGWXNLUVZJFZ-VIFPVBQESA-N 235.287 1.488 0 50 BDAA C[C@H]1CCN(c2ncnc3[nH]ccc23)C[C@H]1CO 621347969 QADBJYCOAKSYEU-UWVGGRQHSA-N 246.314 1.413 0 50 BDAA C[C@H]1CCN(CC2CC(F)(F)C2)[C@@H]1CO 334579018 NIDJZPNUIOLXPR-WCBMZHEXSA-N 219.275 1.734 0 50 BDAA CCCCc1nnc2n1[C@@H](C)C(=O)N(C)[C@H]2C 2356142525 WOCUDMIGYSPUTN-IUCAKERBSA-N 236.319 1.715 0 50 BDAA O=C(O)CCCc1ccc2c(n1)NCCC2 2527502 YGHYFKOIEJCYHJ-UHFFFAOYSA-N 220.272 1.847 0 50 BDAA CCOC(=O)C1=C(C)N(CC(C)C)C(=O)C1 4152073 VNAYPQARCWYMBT-UHFFFAOYSA-N 225.288 1.712 0 50 BDAA Cc1ccoc1CN(C)C(=O)Cc1cc[nH]n1 345054299 BGOQLTIADDNGRU-UHFFFAOYSA-N 233.271 1.512 0 50 BDAA O=C1NC(=S)N[C@@H]1Cc1c[nH]c2ccccc12 28526335 MPLRRPKKFHUEEL-SNVBAGLBSA-N 245.307 1.083 0 50 BDAA in-vitro CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)O)C(=O)C2 100004787 MIOPJNTWMNEORI-OIBJUYFYSA-N 232.301 1.270 0 50 BDAA in-vitro C=CC(=O)N[C@H]1CCN(c2ccccc2F)C1 863971169 HONUVEPDRWQVGW-JTQLQIEISA-N 234.274 1.707 0 50 BDAA Cc1cc(=O)oc2cc(-n3cnnc3)ccc12 65386853 WTLYLYYKRZGCEM-UHFFFAOYSA-N 227.223 1.682 0 50 BDAA COC(=O)[C@H]1Cc2cc(F)ccc2CN1 113319624 UXDXURSGQKKSJW-SNVBAGLBSA-N 209.220 1.013 0 50 BDAA CCNC(=O)N1CCC([C@H]2NCC2(C)C)CC1 335648912 JFUOYFZIWCOHQU-LLVKDONJSA-N 239.363 1.426 0 50 BDAA O=C1CC[C@@H](C(=O)O)[C@H]1c1ccccc1 71773805 XMXFTFOHICRWNP-MWLCHTKSSA-N 204.225 1.834 0 50 BDAA Cc1ccnc(OCC(=O)N2CCCC[C@@H]2C)n1 72437716 PMBNISDFYZOYSE-NSHDSACASA-N 249.314 1.565 0 50 BDAA CONC(=O)N[C@@H]1[C@@H]2CCO[C@H]2C12CCCC2 246991617 TZQDFAWSKIYJHB-IVZWLZJFSA-N 240.303 1.195 0 50 BDAA CC1(C)OC(=O)C(Cc2ccccc2)C(=O)O1 39020172 VOWHARGTWBHPKB-UHFFFAOYSA-N 234.251 1.681 0 50 BDAA O=C1NCC[C@@H]1Nc1ccc(F)c(F)c1 179039500 FCTFTZQHJQOXRQ-VIFPVBQESA-N 212.199 1.265 0 50 BDAA CCO[C@H]1C[C@@H](NC(=O)c2cnn3c2CCC3)C1 333783397 VWJYNHCTRYOHSB-AOOOYVTPSA-N 249.314 1.127 0 50 BDAA CC(C)(C)OC(=O)C12CC(C(=O)O)(C1)C2 238116590 GWMJQGGVPOMUAO-UHFFFAOYSA-N 212.245 1.583 0 50 BDAA CO[C@H]1CCN(Cc2ccc(CC(=O)O)cc2)C1 234894999 AGXAVVZUVCYBTB-ZDUSSCGKSA-N 249.310 1.534 0 50 BDAA CC(=O)N(C)c1ncc(Br)cn1 95495980 HHXBORNQIJORQO-UHFFFAOYSA-N 230.065 1.222 0 50 BDAA in-vitro CCOC(=O)[C@@H]1C[C@H]1O[C@H]1CCCCO1 299805567 VELXZWJQALABFK-BBBLOLIVSA-N 214.261 1.481 0 50 BDAA in-vitro CC[C@@H]1COCCN1C(=O)[C@H]1CCO[C@H]1C 356017836 WAWDZHFKNWXIRC-AXFHLTTASA-N 227.304 1.049 0 50 BDAA COCC(C)(C)C(=O)N[C@@H](C)c1ncc(C)[nH]1 534656001 KSIKXKNZCKOWMT-VIFPVBQESA-N 239.319 1.568 0 50 BDAA CCc1nsc(N2CC[C@@H](c3ncc[nH]3)C2)n1 585092694 JEEWVEJPWHWZHJ-MRVPVSSYSA-N 249.343 1.818 0 50 BDAA CCCc1cc(C(=O)N(C)Cc2ncon2)n[nH]1 679169678 VUFOBHLGXSSTDC-UHFFFAOYSA-N 249.274 1.017 0 50 BDAA C[C@H](O)[C@H]1CCN(c2cc(Cl)ncn2)C1 165945812 UHBSEOGSMYASMK-YUMQZZPRSA-N 227.695 1.337 0 50 BDAA in-vitro CCN(C)[C@H](C)CC(=O)NCc1cccnc1 952872803 UBVJEILJZBSOMX-LLVKDONJSA-N 235.331 1.428 0 50 BDAA CC[C@@H](O)CN[C@H]1CC(C)(C)OC1(C)C 119219636 GBNGHTJSTKGMLL-ZJUUUORDSA-N 215.337 1.693 0 50 BDAA CC(=O)OCc1nc(C)cc(Cl)n1 958719688 ZVVKWZQGAXTTRH-UHFFFAOYSA-N 200.625 1.502 0 50 BDAA OC[C@@H](O)CSc1cnc2ccccc2n1 86659902 JPYXGVIUCICBKL-MRVPVSSYSA-N 236.296 1.075 0 50 BDAA CCc1cc(C(=O)NC2CC(F)(F)C2)[nH]n1 276983513 HLECKROJZBHUJH-UHFFFAOYSA-N 229.230 1.500 0 50 BDAA CN(C(=O)Nc1cnns1)[C@@H]1CCSC1 170612394 KZSXNUXKASQHFK-ZCFIWIBFSA-N 244.345 1.507 0 50 BDAA COC(=O)[C@@H](NCc1ccc(C)s1)[C@@H](C)O 170606971 BAXRJVGDOJHNGY-SCZZXKLOSA-N 243.328 1.069 0 50 BDAA Cc1cc(-c2nc(-c3cnccn3)no2)on1 225463172 LESCVJRBGIJALA-UHFFFAOYSA-N 229.199 1.490 0 50 BDAA CCOc1ccc(NC(=O)NC[C@@H](C)O)cc1 191775603 UTPQZFCADMQHNU-SECBINFHSA-N 238.287 1.588 0 50 BDAA Cc1n[nH]c(=NC[C@H]2CCO[C@H](C(C)C)C2)o1 578834901 HWSZOQUTFWMFJV-QWRGUYRKSA-N 239.319 1.663 0 50 BDAA Cc1ccc(/C=C/C(=O)N2CCOCC2)cc1 338558 POUCVDYUBRMBIY-VOTSOKGWSA-N 231.295 1.867 0 50 BDAA Cc1c(C(=O)O)ccnc1Br 113148136 DJJXVMXWNYUNQT-UHFFFAOYSA-N 216.034 1.851 0 50 BDAA in-vitro CC(=O)[C@H](C)CCN1C(=O)c2ccccc2C1=O 337968 SNDHRWACGVKPFQ-SECBINFHSA-N 245.278 1.898 0 50 BDAA Cc1cc(C)c(N)c(S(=O)(=O)O)c1 1683630 CFCXQQUQLZIZPI-UHFFFAOYSA-N 201.247 1.132 0 50 BDAA in-vitro CC(=O)CC(=O)Nc1ccccc1C(=O)O 2172229 QINYBRXZAIWZBM-UHFFFAOYSA-N 221.212 1.302 0 50 BDAA in-vitro NC(=O)COc1ccc(CNC2CCCC2)cc1 5027770 ZVNKGWNCIOHBLS-UHFFFAOYSA-N 248.326 1.583 0 50 BDAA CC1(C)CC(=O)c2cc(C(=O)O)c(=O)[nH]c2C1 6920315 MQRMDFYECNBBTG-UHFFFAOYSA-N 235.239 1.228 0 50 BDAA in-vitro c1coc(-c2nnn(CC3CCOCC3)n2)c1 332093220 WKSKPJYTACVOEY-UHFFFAOYSA-N 234.259 1.360 0 50 BDAA Cn1ccc(-c2noc([C@H](O)C3CCCC3)n2)n1 1615613503 IQDZGNHEUFTTFI-SNVBAGLBSA-N 248.286 1.694 0 50 BDAA COC(=O)c1sc(Br)cc1N 32914936 RZYLOBBUEWSONL-UHFFFAOYSA-N 236.090 1.879 0 50 BDAA in-vitro COc1cc(C=O)ccc1OCCN1CCCC1 5014083 XXYNHDRRTINCBF-UHFFFAOYSA-N 249.310 1.982 0 50 BDAA CCCS(=O)(=O)N1CCc2cc(N)ccc21 11847729 PWPSHSXVJQDFDU-UHFFFAOYSA-N 240.328 1.371 0 50 BDAA Cn1ccnc1C(=O)c1cccc(N)c1 19702644 YBNJQQDUXVPNIH-UHFFFAOYSA-N 201.229 1.233 0 50 BDAA Cc1cccc(OCCCN2CCNCC2)c1 19801385 XQRPQFIUFGJJOQ-UHFFFAOYSA-N 234.343 1.669 0 50 BDAA C[C@@H](Cc1ccccc1)NC(=O)/C=C/C(=O)O 1644650 PBKAUTSUBNRJGW-JARNTUPDSA-N 233.267 1.375 0 50 BDAA NC(=O)c1ccc(C(F)(F)F)nc1Cl 154426 JBTBDGVGPLLRLS-UHFFFAOYSA-N 224.569 1.853 0 50 BDAA in-vitro Cc1ccccc1[C@H]1CN(CC(=O)O)CCO1 237677347 IXJLORFTZYEPQI-GFCCVEGCSA-N 235.283 1.453 0 50 BDAA CCOc1ccc(OC)cc1CC(=O)O 20134018 SKBSZAKPEASKMK-UHFFFAOYSA-N 210.229 1.721 0 50 BDAA in-vitro Nc1ncc(Br)cc1C=O 20247066 KDOAJEVCIZYWDI-UHFFFAOYSA-N 201.023 1.239 0 50 BDAA in-vitro COc1ccc(C)cc1S(=O)(=O)N(C)C 7667739 ZDKGCWPROYQDBH-UHFFFAOYSA-N 229.301 1.254 0 50 BDAA CN1C[C@H](CC(=O)O)CC[C@H]1C(F)(F)F 1857783073 MZZDBIDQRJHDMG-BQBZGAKWSA-N 225.210 1.734 0 50 BDAA CSC[C@](C)(O)CNc1ccc(F)cn1 230151248 JUOHEESGWIXPKF-SNVBAGLBSA-N 230.308 1.747 0 50 BDAA Clc1cn[nH]c1I 223534569 JDOWQLJELKZSSL-UHFFFAOYSA-N 228.420 1.668 0 50 BDAA COc1cccc2cc(C(=O)O)c(=O)oc12 84532 SFAPWVZFUHJZIC-UHFFFAOYSA-N 220.180 1.500 0 50 BDAA biogenic,in-vivo C[C@@H]1CCn2cc(Br)cc2C(=O)N1 307745451 RWWHNWAGXCAWFB-ZCFIWIBFSA-N 243.104 1.773 0 50 BDAA COc1ccc(C(=O)CCN(C)C)c(OC)c1 1591171 KZTZFHZBNYZQFP-UHFFFAOYSA-N 237.299 1.838 0 50 BDAA O=S(=O)(CCO)c1cccc(Cl)c1 2511072 XEGJFSPAQZDFJA-UHFFFAOYSA-N 220.677 1.106 0 50 BDAA Cc1cccc(N(C=O)CC(=O)O)c1C 2519851 VJNFGUWSQPMMIW-UHFFFAOYSA-N 207.229 1.351 0 50 BDAA COc1cc(Br)cc(C(=O)O)c1O 2579285 VQCPZBYERTTWDS-UHFFFAOYSA-N 247.044 1.862 0 50 BDAA Cc1nnc(SCC(=O)NC2CC2)s1 4840978 XOQBDWGBPJVSBD-UHFFFAOYSA-N 229.330 1.217 0 50 BDAA CC(C)n1ncc2cc(C(=O)O)cnc21 9596210 CYJJAMFJIALZKJ-UHFFFAOYSA-N 205.217 1.710 0 50 BDAA CC(C)Oc1ccc([C@@H]2CC(=O)N(C)C2=O)cc1 100838413 YYIJJCJEHWLTFN-LBPRGKRZSA-N 247.294 1.946 0 50 BDAA COC[C@@H]1CN(Cc2ccon2)CC(C)(C)O1 284612454 SBXNINMHPCZSFJ-NSHDSACASA-N 240.303 1.300 0 50 BDAA c1cncc(CCn2ccnc2-c2c[nH]cn2)c1 71750917 OREBCVBRQUQVJR-UHFFFAOYSA-N 239.282 1.911 0 50 BDAA O=C1N=C(O)CC1(C(F)(F)F)C(F)(F)F 71783081 XKGDMXJOOSSDDK-UHFFFAOYSA-N 235.083 1.984 0 50 BDAA Ic1ccc2ncnn2c1 35018158 CDWWPXNAXCMGFV-UHFFFAOYSA-N 245.023 1.334 0 50 BDAA Cc1ccc2ncnc(N3CCOCCN3)c2c1 289132260 NKXSWQLCWGSGEJ-UHFFFAOYSA-N 244.298 1.279 0 50 BDAA CCc1ccc(C(=O)N[C@@H](C)Cn2cccn2)[nH]1 223163227 NWBHUSGYMRGOCN-JTQLQIEISA-N 246.314 1.592 0 50 BDAA O=C(O)[C@H](C[C@H]1COCCO1)C(F)(F)F 334163902 WQIKSOQPKGGKRQ-WDSKDSINSA-N 228.166 1.055 0 50 BDAA Cc1cnc(N2CCC(CF)CC2)nc1 295068692 WDWQQUSMTKMOHD-UHFFFAOYSA-N 209.268 1.971 0 50 BDAA CC(C)(C)OC(=O)N1CC2(CC[C@H]2N)C1 91305062 UXISSJKZFYQLHL-MRVPVSSYSA-N 212.293 1.345 0 50 BDAA CC(C)=CC(=O)N1C[C@H](C(C)C)[C@@H](N)C1 91476336 CVEYWJVYIDDGAK-MNOVXSKESA-N 210.321 1.394 0 50 BDAA Cc1n[nH]c(C)c1-c1cc(OC(C)C)nc(N)n1 97546709 CUXNHWUHGDAWNA-UHFFFAOYSA-N 247.302 1.853 0 50 BDAA COC(=O)c1cncc(-c2ccn[nH]2)c1 144925029 GKTYGHUBSWUTHQ-UHFFFAOYSA-N 203.201 1.258 0 50 BDAA CC(C)(C)OC(=O)N1CC(F)(F)C12CNC2 238143803 CVADBSMVVNFHCA-UHFFFAOYSA-N 234.246 1.214 0 50 BDAA CC(C)(C)NC(=O)NC[C@](C)(N)C(C)(C)C 725254941 KWZFFPJZQWBLAI-LBPRGKRZSA-N 229.368 1.848 0 50 BDAA CC(C)C[C@@H](N)C1(O)C[C@@H]2CC[C@H](C1)N2C 958527878 ICRKUKFRIRXZEL-DAAZQVBGSA-N 226.364 1.348 0 50 BDAA O=C1CCC[C@@H]2C1=NN[C@H]2C(F)(F)F 1772715622 YRTCZUVWEJGVME-CLZZGJSISA-N 206.167 1.246 0 50 BDAA COC(=O)[C@@H]1CC[C@@H](Nc2cccc(CO)c2)C1 894535694 WEELTVJGJGHJQT-DGCLKSJQSA-N 249.310 1.933 0 50 BDAA C[C@@H]1C[C@@H](N)CCN1C(=O)OC(C)(C)C 44682151 OGIPSHDJYIEDKG-BDAKNGLRSA-N 214.309 1.733 0 50 BDAA in-vitro C=CC(=O)NCCc1nc2c(s1)CCC2 1335866824 LMFYKKYYSQAMHS-UHFFFAOYSA-N 222.313 1.477 0 50 BDAA C=CC(=O)N[C@H]1c2ccccc2CC[C@H]1N(C)C 1775994729 SXFLHHDJGXTRRR-HIFRSBDPSA-N 244.338 1.906 0 50 BDAA C=CC(=O)NC[C@H]1CCCC2(CCC2)[C@H]1O 1776005938 QSVLDSKKLBROTB-PWSUYJOCSA-N 223.316 1.620 0 50 BDAA Cc1ccc2c(=O)c(C(=O)O)c[nH]c2c1 37593763 RYVUQGFVQHXYKQ-UHFFFAOYSA-N 203.197 1.535 0 50 BDAA in-vitro O=C(O)c1c(O)cccc1Br 38858001 LSIRNJUVADUUAN-UHFFFAOYSA-N 217.018 1.853 0 50 BDAA in-vitro C[C@@H]1CCCN(C(=O)[C@@H]2[C@@H](C(=O)O)C2(C)C)C1 169676194 SOMJPPGYJWKMIA-UTLUCORTSA-N 239.315 1.602 0 50 BDAA in-vitro CC(C)c1ccc2nc(CO)[nH]c(=O)c2c1 170596418 YZSUVODBRGVWHS-UHFFFAOYSA-N 218.256 1.539 0 50 BDAA C[C@H](NC(=O)[C@H]1CCOc2ccccc21)C(=O)O 111184583 WWYSZIWHWMVWTP-WPRPVWTQSA-N 249.266 1.142 0 50 BDAA CCC[C@@H](C)NCc1cn(CCO)nc1C 1615548479 DVUZBLSXRQORLP-SNVBAGLBSA-N 225.336 1.462 0 50 BDAA Cc1nc(O)cc(-c2cccc(CC(=O)O)c2)n1 1875244192 CQDRRXLRUQKHHU-UHFFFAOYSA-N 244.250 1.785 0 50 BDAA CC1(C)C[C@@H]1Nc1ncnc2[nH]c(=N)ccc12 408017876 WCYDCPNWXKDKFH-QMMMGPOBSA-N 229.287 1.648 0 50 BDAA CCCCS(=O)(=O)N1CCCC[C@@H]1C(=O)O 12954396 KCQFZEBHMLIOAC-SECBINFHSA-N 249.332 1.055 0 50 BDAA in-vitro COc1ccncc1NC(=O)c1ncc[nH]1 1631489329 FNFMECHJUDKJAS-UHFFFAOYSA-N 218.216 1.066 0 50 BDAA O=C(NCCCn1ccnc1)c1cccs1 13284734 QHFGJEMEDDBUEO-UHFFFAOYSA-N 235.312 1.765 0 50 BDAA N=C1SCCN1CC(=O)c1cccs1 15723045 JUVUYGMGZLJNLE-UHFFFAOYSA-N 226.326 1.914 0 50 BDAA O=C(Cc1cccs1)NCc1ccon1 19744754 DGCRIOHGNRAZCR-UHFFFAOYSA-N 222.269 1.595 0 50 BDAA CC[C@@H]1CO[PH]23OC[C@@H](CC)N2CCN13 150638534 UZMGIVKCQQLCLE-NXEZZACHSA-N 232.264 1.632 0 50 BDAA CCNS(=O)(=O)c1ccc(OCC)c(C)c1 528850 PJKXCSVDBJPPCR-UHFFFAOYSA-N 243.328 1.692 0 50 BDAA CN1CCN(CCOc2ccc(O)cc2)CC1 116944439 MMPWQCVGACEENP-UHFFFAOYSA-N 236.315 1.018 0 50 BDAA in-vitro NC[C@@H]1CCCN(C(=O)OCc2ccccc2)C1 4240474 PAIJQGYSIGOWOF-ZDUSSCGKSA-N 248.326 1.994 0 50 BDAA in-vitro Brc1cccnc1N1CCOCC1 19721250 KNRTVUQBSODXMC-UHFFFAOYSA-N 243.104 1.681 0 50 BDAA in-vitro CC[C@H](CNCc1cscn1)C(=O)OC 585116652 DLOOLZPCWCPSMA-MRVPVSSYSA-N 228.317 1.432 0 50 BDAA O=C(C[C@@H]1CCC(=O)N1)NCC1=CCCCC1 854687901 UCKNFMLAMBUOMR-NSHDSACASA-N 236.315 1.272 0 50 BDAA O=CN1CCN(CCCc2ccccc2)CC1 278301 AQYCGZXKOURRLC-UHFFFAOYSA-N 232.327 1.393 0 50 BDAA CC[C@H](C)N(CC(=O)O)C(=O)[C@H]1C[C@@H]1C1CC1 236915680 JZQOSDVSZQZXQY-GDPRMGEGSA-N 239.315 1.744 0 50 BDAA CCc1ncnc(NC[C@H](C)C[C@H](C)O)c1F 271173491 KVRSVHIMTVUJHD-BDAKNGLRSA-N 241.310 1.997 0 50 BDAA CC[C@]1(O)CCCN(C(=O)c2ccncc2C)C1 584900004 MFGVSAGVZDROFU-AWEZNQCLSA-N 248.326 1.767 0 50 BDAA N[C@@H]1C[C@H](c2nc(-c3ccoc3)no2)[C@H]2C[C@H]21 1615059240 YEZPGKKHRNATNC-QCLAVDOMSA-N 231.255 1.780 0 50 BDAA O=C(c1cc2c[nH]cnc-2n1)N1CCCCC1 2325776321 VWYLVAKWIJPNBO-UHFFFAOYSA-N 230.271 1.536 0 50 BDAA C1=CC[C@@H]2CC(Nc3cnn[nH]3)C[C@H]2C1 2325802578 OKALBUWKUGBHGQ-RKDXNWHRSA-N 204.277 1.961 0 50 BDAA CC(=O)c1ccn(S(=O)(=O)c2ccccc2)c1 92461 HTMLKRFQINMFRA-UHFFFAOYSA-N 249.291 1.928 0 50 BDAA CCOC(=O)c1c(OC)cccc1OC 173451 WWIQFGKXLFJMKM-UHFFFAOYSA-N 210.229 1.881 0 50 BDAA biogenic c1ccc(NCn2nnc3ccccc32)nc1 286150 IDHWGESQZWEGEL-UHFFFAOYSA-N 225.255 1.896 0 50 BDAA CN(C)c1ccc(-c2ccc(CCN)cc2)nn1 2356151684 UFNQCCNVJQKSRD-UHFFFAOYSA-N 242.326 1.711 0 50 BDAA NCCc1ccc(-c2cnc3nccn3c2)cc1 2356163934 XNUVNHDQLQPKPL-UHFFFAOYSA-N 238.294 1.898 0 50 BDAA CCCC(=O)N1CCC2(CC1)OCCO2 4750209 OXWDPWPAWJJCOG-UHFFFAOYSA-N 213.277 1.152 0 50 BDAA O=C(O)COc1cccc(NC(=O)C2CC2)c1 9668751 FWXXKIDBHZJNTO-UHFFFAOYSA-N 235.239 1.499 0 50 BDAA CCN1C(=O)/C(=C2/C=CC=CN2C)OC1=S 100302807 DCMDXVNPHXCCCH-CMDGGOBGSA-N 236.296 1.377 0 50 BDAA COC(=O)COc1ccc(F)cc1F 34938870 IUBJMZJUWOIZRP-UHFFFAOYSA-N 202.156 1.517 0 50 BDAA COC[C@@H]1CN(Cc2ncc[nH]2)CC(C)(C)O1 284529590 KTZSVAXCJUOOQY-JTQLQIEISA-N 239.319 1.036 0 50 BDAA Cc1cnc(C(=O)NC2C[C@H]3C[C@@H]3C2)o1 333542986 IECQPGZGJFSUIJ-HTQZYQBOSA-N 206.245 1.511 0 50 BDAA Oc1cccnc1I 160343 HJBGMPCMSWJZNH-UHFFFAOYSA-N 220.997 1.392 0 50 BDAA biogenic,in-vitro COc1cccc(NC(=O)c2ccn(C)n2)c1 483498 PFZUPKRISONTCC-UHFFFAOYSA-N 231.255 1.681 0 50 BDAA C[C@H]1C[C@@H](NCCNC(=O)C2CC2)CC[C@H]1C 128724683 ANKKXYNZXLKOTE-MDZLAQPJSA-N 238.375 1.927 0 50 BDAA CC(=O)CC(=O)Nc1nc(C)cc(C)n1 1388165 XBDNVQITHLXLCA-UHFFFAOYSA-N 207.233 1.011 0 50 BDAA O=C(O)c1nn2ccccc2c1Br 35269959 NGRRVZUNAISFSH-UHFFFAOYSA-N 241.044 1.795 0 50 BDAA CC[C@@H](Oc1ccccc1Cl)C(N)=O 33359583 HBLUGWYTYNLVFC-MRVPVSSYSA-N 213.664 1.983 0 50 BDAA COc1ccc(C[C@H]2CCCN2C(=O)CN)cc1 366352811 BGTZECZHFVVBPP-GFCCVEGCSA-N 248.326 1.187 0 50 BDAA O=C(N[C@H]1CC[C@H](O)C1)OCc1ccccc1 80685015 BOLLUGKKOBOJGH-RYUDHWBXSA-N 235.283 1.826 0 50 BDAA O=Cc1cnc2cc(Br)ccn12 85224705 RRPCMTQVWNFDFO-UHFFFAOYSA-N 225.045 1.909 0 50 BDAA CO[C@@H]1CCN(c2ccc(C(=O)O)cc2)C1 143160122 JNFDUAIWZYGOSH-LLVKDONJSA-N 221.256 1.610 0 50 BDAA CC(C)(C)OC(=O)NC1C[C@@H]2CNC[C@H]2C1 238127144 RBDAMENQASWZDZ-RKDXNWHRSA-N 226.320 1.509 0 50 BDAA CC(C)(C)OC(=O)N1CCC(=O)CC1=O 95616279 SLCAHLSQXDNQSF-UHFFFAOYSA-N 213.233 1.113 0 50 BDAA COc1cccn(Cc2nnc(C3CC3)o2)c1=O 95518979 ZOGKOOKMLSPVKC-UHFFFAOYSA-N 247.254 1.166 0 50 BDAA CN(CCC(=O)O)C(=O)CC[C@H]1CCCOC1 299752905 VYKAQJJWVDQDAX-SNVBAGLBSA-N 243.303 1.126 0 50 BDAA CC(C)n1cnnc1CCN[C@@H]1CCCOC1 822288472 OITSDAHZAAHXQM-LLVKDONJSA-N 238.335 1.170 0 50 BDAA O=C(O)c1c(-c2ncc[nH]2)noc1C1CC1 675057396 FXKDSQCFVOVPCT-UHFFFAOYSA-N 219.200 1.640 0 50 BDAA C=CC(=O)N[C@H](CN(C)C)c1ccc(C)cc1 1875367720 IEWOSFQNPQNMER-CYBMUJFWSA-N 232.327 1.900 0 50 BDAA C=CC(=O)N1[C@H](C(=O)O)CC[C@@H]1C(F)(F)F 1875366707 ZSCPJMXZFXAZLT-NTSWFWBYSA-N 237.177 1.179 0 50 BDAA CC(C)C[C@@H](N)C1(O)C[C@@H]2CC[C@H](C1)N2 958527894 IIVBGYMKLYLIOH-FBTJUVTCSA-N 212.337 1.005 0 50 BDAA COc1ccc(-c2cc(N)[nH]n2)cc1OC 95470228 UKCBIFQXFFDGHC-UHFFFAOYSA-N 219.244 1.676 0 50 BDAA in-vitro OC1[C@H]2CCC[C@H]1CN(c1cnccn1)C2 172015896 KLYUXYMMBDSJMN-UWVGGRQHSA-N 219.288 1.074 0 50 BDAA CC(C)CC[C@@H]1NC(=O)[C@@H](C)CN(C)C1=O 1857533359 BVXJQWHWKFKWMK-UWVGGRQHSA-N 226.320 1.016 0 50 BDAA Cc1cnc(CNC(=O)c2cnsc2)cn1 1857681463 KILJSOBDUYAIPU-UHFFFAOYSA-N 234.284 1.172 0 50 BDAA CC(=O)Nc1ccc2c(c1)C(=O)CCO2 3880911 IASWWLNIFLMDBI-UHFFFAOYSA-N 205.213 1.610 0 50 BDAA in-vitro COC(=O)[C@H]1CCC[C@H](C(=O)OC)C1 5997391 BZUOYGUOKMUSPA-YUMQZZPRSA-N 200.234 1.139 0 50 BDAA in-vitro CC(C)N(C)C(=O)[C@H](C)N[C@H](C)[C@H]1CCCO1 241316800 LUZQYYNDCDZPIK-GRYCIOLGSA-N 242.363 1.399 0 50 BDAA CC(C)Cc1cc(C(=O)N2CCCO2)[nH]n1 19741742 LSVVOXOFMMADLM-UHFFFAOYSA-N 223.276 1.386 0 50 BDAA NC(=O)c1cc(Cl)nc2ccccc12 53165 IZZFJWCMEHEJOJ-UHFFFAOYSA-N 206.632 1.987 0 50 BDAA in-vitro CCOC(=O)C1=C(C)NC(=O)N[C@H]1C(C)C 406818 DDXOEBXUIKNMHW-VIFPVBQESA-N 226.276 1.161 0 50 BDAA in-vitro O=C(O)[C@@H]1Cc2[nH]cnc2[C@H](c2cccs2)N1 5819054 AOYPUEQTXLZQGC-XVKPBYJWSA-N 249.295 1.160 0 50 BDAA in-vitro NCCc1csc(-c2ccncc2)n1 11956047 HMCNIFZEHKXHEM-UHFFFAOYSA-N 205.286 1.706 0 50 BDAA in-vitro C[C@H]1CN(C(=O)C[C@@H](C)CC(=O)O)CC1(F)F 1875290616 SQNXGOPWBGPBIT-SFYZADRCSA-N 249.257 1.601 0 50 BDAA CC(C)(C)OC(=O)NC12CCC(O)(CC1)C2 953095624 KZEBRQOBRHLNKX-UHFFFAOYSA-N 227.304 1.959 0 50 BDAA CC[C@@H](CCO)NC(=O)CCCNC(C)C 217943060 HTASHTIZTSINGB-NSHDSACASA-N 230.352 1.042 0 50 BDAA Cc1ccc(Cn2ccn(C)c2=O)cc1 129971248 AVQZODVEGSFSJP-UHFFFAOYSA-N 202.257 1.544 0 50 BDAA O=C(CN1CCCC1)Nc1ccccc1 16361943 CIOIRYLEIVBXJB-UHFFFAOYSA-N 204.273 1.721 0 50 BDAA CC(C)N(C)C(=O)c1ccoc1CC(=O)O 300979048 YEHGCYNAZRHJIG-UHFFFAOYSA-N 225.244 1.387 0 50 BDAA Cc1nc(C)n(Cc2nc(C(C)C)no2)n1 193082414 RUPWSNVJIYUIPC-UHFFFAOYSA-N 221.264 1.450 0 50 BDAA Cc1cc(C)[nH]c(=NCc2ccns2)n1 404379129 KOYAXCLASFSNMH-UHFFFAOYSA-N 220.301 1.584 0 50 BDAA Cc1cc(CN2CCC=C(F)C2)n(C)n1 334945442 QXXCSLSPLOVLOZ-UHFFFAOYSA-N 209.268 1.788 0 50 BDAA C[C@@H]1[C@H](O)CCCN1CC1CC(F)(F)C1 335376010 QEUARENZXVLZLC-PSASIEDQSA-N 219.275 1.877 0 50 BDAA C1CN(Cc2noc(C3CC3)n2)C[C@H](C2CC2)O1 375330925 DVJNGWSKRSSWNJ-LLVKDONJSA-N 249.314 1.558 0 50 BDAA Cc1ncsc1CN[C@H](C)C(C)(C)CO 863982522 RJXVBBULCOMPTO-SECBINFHSA-N 228.361 1.948 0 50 BDAA O=C(O)[C@@H]1CS[C@@H](c2cccc(O)c2)N1 53467 FJKZSYINEIIGCM-IUCAKERBSA-N 225.269 1.180 0 50 BDAA CCOC(=O)c1nn(-c2ccccc2)cc1O 126096 DSLMUSVXQPOEGD-UHFFFAOYSA-N 232.239 1.755 0 50 BDAA Cc1cc(C)n(CCSCC(=O)O)n1 2388649 ZHSAXATXLOTZEP-UHFFFAOYSA-N 214.290 1.318 0 50 BDAA C[C@H]1CC[C@H](N2CCC(C(N)=O)CC2)C1 757195 UIRHXVCMGIHNGY-ONGXEEELSA-N 210.321 1.372 0 50 BDAA Cn1cc(-c2nc(C3CC3)n(C)n2)cn1 2356147424 VSTLPXDQKKKMTR-UHFFFAOYSA-N 203.249 1.093 0 50 BDAA Cn1c(S)nnc1COc1ccc(F)cc1 2518747 YEZUXWFDPJDYQM-UHFFFAOYSA-N 239.275 1.822 0 50 BDAA Cc1cc(C)c(OCCCNCCO)c(C)c1 2903191 FZHISMRKHQBLCG-UHFFFAOYSA-N 237.343 1.963 0 50 BDAA CNC(=O)CCc1nc(-c2ccccc2C)no1 4384137 CWMKIZXNRFFNDS-UHFFFAOYSA-N 245.282 1.724 0 50 BDAA COC(=O)c1ccc(C)c(NS(C)(=O)=O)c1 6316358 ZQLQJCCNUQHYKJ-UHFFFAOYSA-N 243.284 1.153 0 50 BDAA Cc1ccc(S(=O)(=O)NC2CC2)cc1C 6699615 ODJTYXSTUPINGT-UHFFFAOYSA-N 225.313 1.744 0 50 BDAA Cc1ccccc1CC(=O)N1CCOCC1 6730791 BFPJYJVRHARLGZ-UHFFFAOYSA-N 219.284 1.396 0 50 BDAA C[C@@H](C(=O)O)n1sc2ccccc2c1=O 6919193 OMDISURAFHPIHS-LURJTMIESA-N 223.253 1.709 0 50 BDAA COC(=O)CC(=O)Nc1ccc(C(C)=O)cc1 20113682 QVJOWAZYQQTPFX-UHFFFAOYSA-N 235.239 1.391 0 50 BDAA COC[C@@H](C)NCC1(Cn2ccnc2)CC1 65503700 GJRCSFMKESPRTP-LLVKDONJSA-N 223.320 1.288 0 50 BDAA C[C@H]1CN(C(=O)OC(C)(C)C)[C@H]1C(=O)O 117620257 CWCHGLNUHDOFHF-NKWVEPMBSA-N 215.249 1.326 0 50 BDAA CN(C(=O)CCS(C)(=O)=O)C1CC(C)(C)C1 332078777 YEGUUGZWAFJEAM-UHFFFAOYSA-N 247.360 1.068 0 50 BDAA O=S(=O)(NCc1cccnc1)c1ccccc1 29145 RIHYCKJCWUJUIV-UHFFFAOYSA-N 248.307 1.560 0 50 BDAA COC(=O)c1nc2ccc(Cl)cn2c1F 112093 PYRWJVWZGHRZKZ-UHFFFAOYSA-N 228.610 1.913 0 50 BDAA CCn1nc(C)c(CNC(=O)C2CCC2)c1C 2760795 WCFFLIFKNXRTLQ-UHFFFAOYSA-N 235.331 1.936 0 50 BDAA O=C(NC1CC1)N1C[C@@H]2[C@H]3CC[C@@H](C3)[C@H]21 252669484 HRNJDRHWEKSZPQ-OINDSLJFSA-N 206.289 1.589 0 50 BDAA N#Cc1ccc(C(=O)OC[C@H]2CCCO2)[nH]1 152786826 UAHYRIGSZVMNNE-SECBINFHSA-N 220.228 1.222 0 50 BDAA O=C1CCNCCN1Cc1ccc(F)cc1 42784337 LRBAOLHKQDTRKT-UHFFFAOYSA-N 222.263 1.148 0 50 BDAA Nn1c(SCC2CC2)nnc1-c1ccccn1 130166345 CFMXEOZRBKAJNJ-UHFFFAOYSA-N 247.327 1.556 0 50 BDAA C[C@@]12CC=CC[C@]1(C)N(S(C)(=O)=O)C2 45069594 COZHPEYEEBQCJB-UWVGGRQHSA-N 215.318 1.377 0 50 BDAA CC(C)(C)OC(=O)Nc1cc(N)ncn1 95698490 PKHIIDRUXBVFCZ-UHFFFAOYSA-N 210.237 1.406 0 50 BDAA Cc1nc[nH]c1C(=O)NC1(CO)CCCCC1 534653095 CWOINPBAWGUHLC-UHFFFAOYSA-N 237.303 1.143 0 50 BDAA Cc1cc(CNC(=O)c2cnc(C)nc2)on1 825276778 RWLQBJRNJLBKPM-UHFFFAOYSA-N 232.243 1.011 0 50 BDAA CCc1n[nH]cc1N1CCC(CO)CC1 685948444 OHFKLRRSAQTGFR-UHFFFAOYSA-N 209.293 1.181 0 50 BDAA C=CC(=O)N[C@H]1C[C@@](OC)(C(F)(F)F)C1 1875375772 ICKZOYVVZXWURW-FKQCQYRASA-N 223.194 1.399 0 50 BDAA Cc1cccc(F)c1C(=O)N1C[C@@H](O)[C@H](F)C1 952963139 FRZHDFNSNAXWIF-NXEZZACHSA-N 241.237 1.289 0 50 BDAA C=CC(=O)N1CCC(Cc2nc(CC)no2)CC1 888098998 ZLNSKEOCFWPXBJ-UHFFFAOYSA-N 249.314 1.599 0 50 BDAA CCCc1cnc(N2CCN(C)C(=O)[C@@H]2C)nc1 1149890659 NYIFDCQGVGAZDO-JTQLQIEISA-N 248.330 1.096 0 50 BDAA COC(=O)c1cc(N)c(Cl)cc1F 62350381 QAHQRQDFBRPYAO-UHFFFAOYSA-N 203.600 1.848 0 50 BDAA in-vitro Cc1[nH]ccc1C(=O)N1C[C@H](C)[C@@](O)(C2CC2)C1 1565515688 JSPWGRPFBXBNQF-LKFCYVNXSA-N 248.326 1.556 0 50 BDAA CCOC(=O)c1cn2c(F)cccc2n1 96320906 VBCSGPPEJWWULH-UHFFFAOYSA-N 208.192 1.650 0 50 BDAA in-vitro Cc1ccnc(N2CCCC[C@@H]2c2nc[nH]n2)n1 302130592 JZFXPJJPRKPCBE-SNVBAGLBSA-N 244.302 1.635 0 50 BDAA C[C@@H](O)C1CN(C(=O)C[C@@H]2C[C@H]3CC[C@H]2C3)C1 585127559 DECLTOBOGQFHMM-RHYQMDGZSA-N 237.343 1.652 0 50 BDAA C[C@]1(CO)C[C@@H](O)CN1Cc1cccc(F)c1 585116015 DIZNUWKWPMEXSK-CHWSQXEVSA-N 239.290 1.143 0 50 BDAA Cc1cnc(CNc2ncnc3nc[nH]c23)o1 192736458 BDUJFTDQZZQUPY-UHFFFAOYSA-N 230.231 1.261 0 50 BDAA CNc1cc(C(=O)N2CCC[C@@H]2COC)ccn1 97655585 ILOKGYHNWXNJQF-LLVKDONJSA-N 249.314 1.374 0 50 BDAA FC1(F)C[C@H]1Cn1ccnc1-c1cnc[nH]1 1875244100 MEPREVODBREYRS-ZETCQYMHSA-N 224.214 1.928 0 50 BDAA Cn1c(=O)oc2cc(Br)ccc21 374860 OASANCDKMGODJO-UHFFFAOYSA-N 228.045 1.894 0 50 BDAA in-vitro COC(C)(C)C(=O)Nc1ccc(C(=O)O)cc1 225445098 ZCVGLWWHJZPEST-UHFFFAOYSA-N 237.255 1.748 0 50 BDAA Nc1ncc(-c2ccc(C(=O)O)cc2)cn1 2563828 AHHQGKDKFINLBL-UHFFFAOYSA-N 215.212 1.424 0 50 BDAA in-vitro Cc1noc(C)c1CSCC(=O)O 2643730 UFJHCGXCDQLCMZ-UHFFFAOYSA-N 201.247 1.609 0 50 BDAA in-vitro C[C@@H](C1CC1)N(C)c1nc(C2CC2)nc(=N)[nH]1 383729951 WRNPFNDIGHTQGO-ZETCQYMHSA-N 233.319 1.396 0 50 BDAA O=C(NCC1CCSCC1)c1cnns1 264902877 HQQQZQSIZNZZTN-UHFFFAOYSA-N 243.357 1.411 0 50 BDAA CC[C@]12C[C@@H]1CN(C(=O)CCc1ccnn1C)C2 1772812439 JAPKGVGKKHQZIB-BXUZGUMPSA-N 247.342 1.611 0 50 BDAA CNC(=O)Cc1ccc(Cl)c(C(=O)O)c1 1857783981 ZCFDWKIRHOBGOQ-UHFFFAOYSA-N 227.647 1.327 0 50 BDAA CC[C@H](c1ccncc1)N(C)C[C@H]1CNC(=O)O1 252522913 BJQFSVUXIWCEEF-VXGBXAGGSA-N 249.314 1.573 0 50 BDAA COc1ccc(C(=O)NC2CC2)cc1C 14291996 XYXGSCHYDBZPCC-UHFFFAOYSA-N 205.257 1.896 0 50 BDAA O=C(OC1CCC1)N1CC[C@@H](c2ncc[nH]2)C1 404306844 IMHLEGRTSSUIBZ-SECBINFHSA-N 235.287 1.888 0 50 BDAA Cn1nc(-c2cncc(O)c2)nc1C1CC1 2100547175 CHVIRTBITMPSHV-UHFFFAOYSA-N 216.244 1.460 0 50 BDAA Oc1ccc(N=c2ncnc3[nH][nH]cc2-3)cc1 2325821301 CYVMHRGKORJQSK-UHFFFAOYSA-N 227.227 1.176 0 50 BDAA CC(C)(C)c1ccc(C(=O)NCC(=O)O)cc1 87471 DGHGSRKOCYEOSW-UHFFFAOYSA-N 235.283 1.799 0 50 BDAA biogenic,in-vitro Cc1cccc2c(C(=O)O)cc(C(=O)O)nc12 192843 RUXYIPCFZUXPQH-UHFFFAOYSA-N 231.207 1.940 0 50 BDAA CCN1CCC(N[C@H](C)COC)CC1 279667 POMCNNIJHZKCTF-SNVBAGLBSA-N 200.326 1.095 0 50 BDAA CC(=O)NCc1ccc(NC(C)=O)cc1 393427 ZWICEKOJPNHXNB-UHFFFAOYSA-N 206.245 1.281 0 50 BDAA N[C@H](CSCc1ccccc1)C(=O)O 404299 GHBAYRBVXCRIHT-SECBINFHSA-N 211.286 1.332 0 50 BDAA biogenic,in-vivo C[C@H]1CN(C)c2ccccc2N(C)C1=O 2144233 SANQWJYRNLJHJX-VIFPVBQESA-N 204.273 1.735 0 50 BDAA OCCSc1nc(-c2ccccc2)n[nH]1 7038097 YSHMMLWNYHCGRB-UHFFFAOYSA-N 221.285 1.556 0 50 BDAA CCOC(=O)[C@@H](O)CCc1ccccc1 395672 ZJYKSSGYDPNKQS-NSHDSACASA-N 208.257 1.543 0 50 BDAA biogenic,in-vitro O=C(O)CCC[C@H](O)Cc1ccccc1 143824625 NSUZKFWKXOKMAR-NSHDSACASA-N 208.257 1.845 0 50 BDAA CCOCCN(C)C(=O)c1ccccc1C(C)=O 357984358 VPOYEUUMNJFTER-UHFFFAOYSA-N 249.310 1.998 0 50 BDAA O=C(CCn1cccn1)NCc1ccccc1 32498227 GLZNZZMLCNBRID-UHFFFAOYSA-N 229.283 1.590 0 50 BDAA O=C(Nc1nccs1)[C@@H]1CCc2nccn2C1 363160999 ODORJJRSUWMDIX-MRVPVSSYSA-N 248.311 1.541 0 50 BDAA CC(=O)Nc1ncc(C2CCNCC2)s1 225452750 QEYJYTHQSCIFNB-UHFFFAOYSA-N 225.317 1.569 0 50 BDAA Cc1cccc(/C=C/C(=O)N2CC[C@H](CN)C2)c1 178584515 ICPIWSLVADDXNP-VBROQKIQSA-N 244.338 1.815 0 50 BDAA Cc1nc(CNC(=O)[C@@H]2CC2(C)C)n(C)c1C 426588772 AYELSDSMFATAHW-JTQLQIEISA-N 235.331 1.699 0 50 BDAA C[C@@H](Cc1cnccn1)N(C)Cc1nccs1 97568875 WJPJSELOQLQEFL-JTQLQIEISA-N 248.355 1.996 0 50 BDAA CCn1ncc(C)c1NC(=O)c1cc(C)n(C)n1 618441743 JRYZZAKQBHFCHU-UHFFFAOYSA-N 247.302 1.506 0 50 BDAA CCOC(=O)c1nc(Cl)ccc1[N+](=O)[O-] 396159939 MUYYRHKUFWKCBU-UHFFFAOYSA-N 230.607 1.820 0 50 BDAA CC(=O)NCC(=O)Nc1ccc2c(c1)C[C@H](C)O2 828060007 VJFQJFKJWPVTBQ-QMMMGPOBSA-N 248.282 1.085 0 50 BDAA CCCOC[C@H]1CCN(C(=O)c2ccc[nH]2)C1 584891725 RRFAIUZZXYSDPO-NSHDSACASA-N 236.315 1.903 0 50 BDAA COCC[C@H]1CCCN(C(=O)C2CC(=O)C2)C1 670449561 CNXRQJSHPXSZDS-SNVBAGLBSA-N 239.315 1.241 0 50 BDAA O=c1c2ncccc2ncn1[C@H]1CC[C@H](O)CC1 584897303 XKRAKBWDTHAHKQ-MGCOHNPYSA-N 245.282 1.268 0 50 BDAA CC[C@@H](COC)NC(=O)N(CCO)[C@@H](C)CC 585137427 YDMNCVNECJZGAZ-QWRGUYRKSA-N 246.351 1.214 0 50 BDAA Cc1cc(C)n(CCN(C)c2ncc(F)cn2)n1 670458241 XRSKOPNDHJUYKA-UHFFFAOYSA-N 249.293 1.565 0 50 BDAA CC(C)(C)OC(=O)N1CC(C)(C)OC[C@H]1CO 44137592 YOYWIKXSQOIMTP-SECBINFHSA-N 245.319 1.393 0 50 BDAA in-vitro Cn1ncc2c1CC[C@@H](C(F)(F)F)N2 1772718044 QPMIBGGJPDGWEB-ZETCQYMHSA-N 205.183 1.709 0 50 BDAA COC(=O)c1cc(C=O)c(Cl)cc1O 958720309 HKYLYNZZIYVHBL-UHFFFAOYSA-N 214.604 1.645 0 50 BDAA C=CC(=O)NCCn1ccnc1-c1ccccc1 1775997659 OJYAMYJWYHTRLH-UHFFFAOYSA-N 241.294 1.852 0 50 BDAA C[C@@](CCc1ccco1)(C(=O)O)n1ccnc1 1776004856 ZSZNODFVVFDNGA-GFCCVEGCSA-N 234.255 1.909 0 50 BDAA O=C1Nc2ccccc2C12CCNCC2 40443084 SXOVJOBXZPCKRA-UHFFFAOYSA-N 202.257 1.260 0 50 BDAA in-vitro O=C(Nc1cnc(C(F)(F)F)nc1)C(F)F 585125074 FUAOAQYXVSDQCE-UHFFFAOYSA-N 241.119 1.699 0 50 BDAA O=C1NCC[C@]12CCCN2C1CCCCC1 585117345 ZCAHHXQOPCFUMZ-CYBMUJFWSA-N 222.332 1.674 0 50 BDAA CN(C[C@H]1CCCOC1)c1nccn2ccnc12 585118088 AXVYMCARKHYDBG-LLVKDONJSA-N 246.314 1.592 0 50 BDAA CNc1nn2c(C(F)(F)F)nnc2c(C)c1C 170615558 RSDRTTUNGXSVEL-UHFFFAOYSA-N 245.208 1.802 0 50 BDAA CCCn1nnc2cc(C(=O)OC)ccc21 95496036 SZMKMECFIIAIKV-UHFFFAOYSA-N 219.244 1.628 0 50 BDAA in-vitro C1COC(Cn2nc(C3CC3)nc2C2CC2)O1 194655239 MHVFUEMAFVCHOH-UHFFFAOYSA-N 235.287 1.406 0 50 BDAA COc1ccccc1CN1C[C@H](C(=O)O)CC1=O 266678 HUZIUKRMHVQZMF-SNVBAGLBSA-N 249.266 1.128 0 50 BDAA in-vitro CC(C)OCC(=O)N1CCCN2CCC[C@H]2C1 122191840 RYFGOGPZKUJEOY-LBPRGKRZSA-N 240.347 1.108 0 50 BDAA Cc1n[nH]c(C)c1[C@H]1CCCN1C(=O)[C@@H](C)N 158058483 ORYFOXLVSFKUEC-GMSGAONNSA-N 236.319 1.037 0 50 BDAA CC(=O)c1c(C)nc(N2CCN(C)CC2)nc1C 13640212 KSCCBXRNKPZDHT-UHFFFAOYSA-N 248.330 1.048 0 50 BDAA COC[C@@H](C)NC(=O)c1ccc(F)c(F)c1 16626764 WELSHRLWJUIUKA-SSDOTTSWSA-N 229.226 1.730 0 50 BDAA O=C(OCCN1CCOCC1)c1cccs1 19883825 OVCJRXRXQHLVPG-UHFFFAOYSA-N 241.312 1.237 0 50 BDAA NC1(c2nccc(C(F)(F)F)n2)CC1 213502576 WZUFTNIFUIZRCK-UHFFFAOYSA-N 203.167 1.443 0 50 BDAA CCCCC(C(=O)OCC)C(=O)OCC 1679966 RPNFNBGRHCUORR-UHFFFAOYSA-N 216.277 1.919 0 50 BDAA in-vitro C[C@H]1CCc2c(sc3nn[nH]c(=O)c23)C1 8752271 VYAIMKYQYSEKME-YFKPBYRVSA-N 221.285 1.504 0 50 BDAA in-vitro COC(=O)[C@H](CN)Cc1cccc(F)c1 20579368 PCJCLTWTQHCCRS-VIFPVBQESA-N 211.236 1.116 0 50 BDAA in-vitro CC(C)(C)NC(=O)[C@H]1COc2ccccc2O1 444140 RTAACTHEFJTDIJ-LLVKDONJSA-N 235.283 1.741 0 50 BDAA NC(=O)C1CCN(C(=O)Oc2ccccc2)CC1 9336691 AUFHSXXMQAFXRR-UHFFFAOYSA-N 248.282 1.383 0 50 BDAA O=C(c1ccc(CO)cc1)N1CCC[C@@H](O)CC1 220403253 BVBQAVQXDYZIDF-CYBMUJFWSA-N 249.310 1.166 0 50 BDAA COCCCNC(=O)Nc1ccc(OC)cc1 2856769 PPMQIKPGRNKKEE-UHFFFAOYSA-N 238.287 1.853 0 50 BDAA Cc1nc(C(=O)Nc2ccc(C(N)=O)cc2)co1 22538262 NXXHRUJZXVWTPJ-UHFFFAOYSA-N 245.238 1.334 0 50 BDAA CCOC(=O)Cc1nc2cc(C)ccc2[nH]c1=O 5316356 MUSHPCGJUCWIFA-UHFFFAOYSA-N 246.266 1.337 0 50 BDAA CCN(CC)Cn1nnc2ccccc2c1=O 96026556 LPSNLKPIHDWYDB-UHFFFAOYSA-N 232.287 1.091 0 50 BDAA Nc1cccn2c(C(F)(F)F)nnc12 169740 AFVSVXFYNSLIHR-UHFFFAOYSA-N 202.139 1.330 0 50 BDAA O=C(O)[C@H]1CC=CC[C@H]1C(=O)Nc1cccnc1 317343 LXJRXEHUFVTCHA-MNOVXSKESA-N 246.266 1.687 0 50 BDAA CCS(=O)(=O)N[C@H](C)c1ccccc1 475687 UDLDHIFFDSWUTB-SECBINFHSA-N 213.302 1.687 0 50 BDAA CC(=O)COc1ccccc1NC(C)=O 1649066 NXGSIEONLLIEDG-UHFFFAOYSA-N 207.229 1.613 0 50 BDAA CCOC(=O)C(F)(F)Br 1845846 IRSJDVYTJUCXRV-UHFFFAOYSA-N 202.982 1.537 0 50 BDAA N[C@@H](Cc1ccccc1Br)C(=O)O 2504998 JFVLNTLXEZDFHW-QMMMGPOBSA-N 244.088 1.404 0 50 BDAA in-vitro O=C1OC[C@H]2CN(Cc3ccccc3)C[C@@H]12 2547050 BZOLMBUOVVXGMF-VXGBXAGGSA-N 217.268 1.291 0 50 BDAA CC[C@@H](C(=O)O)n1cc(Br)cn1 2732008 YEHBONHWZVDARH-LURJTMIESA-N 233.065 1.681 0 50 BDAA COc1ccc(OP(N)(N)=O)cc1 3109295 YIHAYBQHJGZKGS-UHFFFAOYSA-N 202.150 1.100 0 50 BDAA NC(=O)[C@@H]1CCCN(Cc2cccs2)C1 6528239 DUJCSUCQTBTAOI-SECBINFHSA-N 224.329 1.445 0 50 BDAA CCC[C@@H]1N=C(O)N([C@@H]2CSC[C@H]2C)C1=O 328595577 YPMURCOGPVQBME-HRDYMLBCSA-N 242.344 1.663 0 50 BDAA CC1(C)O[C@@H]2O[C@H]3COC(C)(C)O[C@H]3[C@@H]2O1 6661683 NKZDPBSWYPINNF-KZVJFYERSA-N 230.260 1.014 0 50 BDAA CC[C@H](N[C@@H]1[C@H]2CCO[C@@H]2C1(C)C)C(=O)OC 248734850 KMAHXHJGBDQDKV-YTWAJWBKSA-N 241.331 1.341 0 50 BDAA CC(C)(C)OC(=O)N1CC[C@]2(C1)OCCC2=O 110915305 AQKOZWCHBLIVRA-GFCCVEGCSA-N 241.287 1.355 0 50 BDAA Cc1cccnc1N1CCC(C(=O)O)CC1 113365643 QKLBHBJTCBLCEV-UHFFFAOYSA-N 220.272 1.691 0 50 BDAA Cc1cc(C(=O)N2CCC[C@@H]2CCCO)ccn1 235828746 KRTLKPBZVXALGW-CYBMUJFWSA-N 248.326 1.767 0 50 BDAA COc1cc(NC(=O)N2CCC=C(C)C2)ncn1 333213149 BXYWNCATXQMLGW-UHFFFAOYSA-N 248.286 1.669 0 50 BDAA Cc1cc(CNC(=O)NC2C[C@H]3C[C@@H]3C2)ccn1 333725862 KHUQAVOALRZZQE-VXGBXAGGSA-N 245.326 1.988 0 50 BDAA COC(=O)c1ccccc1NC(=O)C(F)(F)F 341299 UDEDDHDBRSUZQD-UHFFFAOYSA-N 247.172 1.974 0 50 BDAA O=C(O)CC[P@@](=O)(O)[C@H]1CCCC[C@@H]1O 4837166 CVQXBBSODAEBOP-YUMQZZPRSA-N 236.204 1.035 0 50 BDAA CC[C@@H]1C[C@H](NS(=O)(=O)C2(C)CC2)CCO1 334975605 AGMDPTLCLAYAMF-NXEZZACHSA-N 247.360 1.416 0 50 BDAA CC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1C[C@@H]2N 71373467 JRZFZVWZIJNIEQ-VGMNWLOBSA-N 212.293 1.486 0 50 BDAA COc1ccc(C[C@@H]2CCCN2CC(=O)O)cc1 363233828 CNDKHYNBCHIXQO-LBPRGKRZSA-N 249.310 1.787 0 50 BDAA CCO[C@@H]1C[C@@H]1C(=O)Nc1ccc(C)nc1 178611028 FYELHIRQLRWSFD-WDEREUQCSA-N 220.272 1.754 0 50 BDAA Cc1n[nH]cc1CNC(=O)[C@H]1CC1(C)C 178768280 AYMYRMCZOXSVOX-SECBINFHSA-N 207.277 1.380 0 50 BDAA O=C(c1ccc(Br)cc1)C1CNC1 147675885 CGPAHSQPUFYIAT-UHFFFAOYSA-N 240.100 1.851 0 50 BDAA O=C(N[C@H]1CCSC1)c1cncc(F)c1 268291294 USFYYGLXVALAQD-VIFPVBQESA-N 226.276 1.456 0 50 BDAA CS(=O)(=O)c1ccc(Cl)nc1Cl 97743301 FCAWJTAASJAISL-UHFFFAOYSA-N 226.084 1.792 0 50 BDAA COC[C@@H](C)Nc1nccc(-c2ccccn2)n1 96162740 ORFIVSBMWQLPEX-SNVBAGLBSA-N 244.298 1.985 0 50 BDAA C1CSC[C@@H](N2CCC3(CCNCC3)C2)C1 257709137 NGEQLOGMMBGBAV-LBPRGKRZSA-N 240.416 1.958 0 50 BDAA CC(=O)N[C@@H]1CCN(C)[C@@H]2CCCC[C@H]12 254554982 NEJWOOYTADGXMH-IJLUTSLNSA-N 210.321 1.385 0 50 BDAA Cn1ccc2cc(NC(=O)CO)ccc21 2325816060 XJAJMKPGHJDPBV-UHFFFAOYSA-N 204.229 1.109 0 50 BDAA C[C@@H](O)COC1CN(C(=O)OC(C)(C)C)C1 263624323 PIDDEXAYDWURFY-MRVPVSSYSA-N 231.292 1.003 0 50 BDAA c1c[nH]c(CN2CCC[C@@H](c3ncc[nH]3)C2)n1 267426932 LPDCNYBBEJRESN-SNVBAGLBSA-N 231.303 1.512 0 50 BDAA CC(C)(C)OC(=O)c1cnc(OCF)cn1 261508885 XYVYLLOSFCCRHQ-UHFFFAOYSA-N 228.223 1.738 0 50 BDAA CC(C)(C)OC(=O)N[C@@]1(C)CC[C@@H](O)C1 215787732 TZTWGKRXKFXYGQ-KCJUWKMLSA-N 215.293 1.815 0 50 BDAA CC(C)(O)Cn1ncnc1Cc1ccsc1 670448136 IIMFNMRIXKDYLF-UHFFFAOYSA-N 237.328 1.701 0 50 BDAA CC[C@H]1CN(c2ncc(Cl)cn2)CCN1C 670452776 LSZVQXGFXMPPCR-JTQLQIEISA-N 240.738 1.660 0 50 BDAA CCc1cnc(C)nc1N1CC[C@@H](C(C)(C)O)C1 670438215 PBGWYKPGCBJRLJ-GFCCVEGCSA-N 249.358 1.945 0 50 BDAA O=C(O)c1csc(C(=O)C(F)F)n1 757122971 HERRASZZBFTKHO-UHFFFAOYSA-N 207.157 1.289 0 50 BDAA CC(C)C[C@H](N)[C@]1(O)CCS[C@H]1C 958527488 AJQUIRCOUNLZMJ-GUBZILKMSA-N 203.351 1.616 0 50 BDAA C=CC(=O)NCc1ccncc1OCC(F)F 1775999834 XSSIHVMOZRUMBD-UHFFFAOYSA-N 242.225 1.528 0 50 BDAA CC1=N[C@@H](CCC(=O)O)C(=O)Nc2ccccc21 1776005324 HLWGOGPAFBPHKC-NSHDSACASA-N 246.266 1.681 0 50 BDAA Cc1nnc2c(Br)cccn12 79065077 DWOFCCIXSLDUSD-UHFFFAOYSA-N 212.050 1.800 0 50 BDAA in-vitro CC(C)(C)OC(=O)N1CC([C@@H]2CCCNC2)C1 90411815 CGALLHHGALTGRV-SNVBAGLBSA-N 240.347 1.853 0 50 BDAA in-vitro CC(C)(C)NC(=O)Nc1ccccc1C(N)=O 1077316 DSTOPUBCINGHDN-UHFFFAOYSA-N 235.287 1.706 0 50 BDAA CC/C=C/CCn1ncc(N(C)C)cc1=O 645077222 NDPMBFDRBMUCII-AATRIKPKSA-N 221.304 1.666 0 50 BDAA CC[C@@H](NCc1ccc(Cl)cn1)C(=O)OC 192862633 QYIVOKQMRSPVID-SNVBAGLBSA-N 242.706 1.776 0 50 BDAA N[C@H]1C[C@H](C(=O)NCCCOc2ccccc2)C1 662454754 FHMDCYNALMKILA-HAQNSBGRSA-N 248.326 1.309 0 50 BDAA O=C(NCCCO)C12CC3CC(CC(C3)C1)C2 2316866 CGAUTIFDHFGNAP-UHFFFAOYSA-N 237.343 1.701 0 50 BDAA CC1(C)C[C@H]1c1noc(CC[C@H]2CCC(=O)N2)n1 333861412 RTCLGJWRARVVLB-BDAKNGLRSA-N 249.314 1.794 0 50 BDAA CCOC(=O)c1cc2ncnc(Cl)c2[nH]1 238292867 BPIURKULUNOLCK-UHFFFAOYSA-N 225.635 1.788 0 50 BDAA in-vitro CCc1ocnc1C(=O)N1CCc2nocc2C1 1857692313 YWVORRVRLLXNEZ-UHFFFAOYSA-N 247.254 1.424 0 50 BDAA O[C@H]1CC[C@@H](NCc2nc3ccccc3[nH]2)C1 1857712190 FUEOQYWXJRORJJ-ZJUUUORDSA-N 231.299 1.566 0 50 BDAA O=c1oc(-c2ccco2)nn1Cc1ccccn1 154351861 UOEOVFVUVRYZOU-UHFFFAOYSA-N 243.222 1.540 0 50 BDAA O=C(O)/C=C/c1nc(=O)c2ccccc2[nH]1 5814161 VSHQCDJWFSXEDO-AATRIKPKSA-N 216.196 1.021 0 50 BDAA CCOc1ccccc1CN[C@@H](CC)CO 5907679 TXDJRXNQTPYPKG-LBPRGKRZSA-N 223.316 1.946 0 50 BDAA Cc1cc(NC[C@H]2CCCO2)c2nncn2n1 16622672 JMNXXQVNOWDIDT-SECBINFHSA-N 233.275 1.024 0 50 BDAA C/C(=C\C(=O)Nc1ccccc1)N1CCOCC1 4471955 RKWCRGHPMNSTCV-VAWYXSNFSA-N 246.310 1.861 0 50 BDAA CC1(c2noc([C@]3(F)CCNC3)n2)CC1 843239064 YPXLTNIRUDEDOY-JTQLQIEISA-N 211.240 1.279 0 50 BDAA COCCNC(=S)Nc1cccc(C)c1 2810448 HXKYPRZZRYOYRN-UHFFFAOYSA-N 224.329 1.928 0 50 BDAA CCN[C@H]1CCN(Cc2ccccc2)C1 22028687 ZSIUSRJKSLXIJH-ZDUSSCGKSA-N 204.317 1.870 0 50 BDAA in-vitro CO[C@H](C)c1noc(Cn2ccsc2=O)n1 332680910 HUWRBELWJFWGFZ-ZCFIWIBFSA-N 241.272 1.049 0 50 BDAA Cc1conc1CNc1ncnc2c1ncn2C 708305948 YPAPBWUJZIDBSE-UHFFFAOYSA-N 244.258 1.272 0 50 BDAA COc1ccc([C@H]2OC=N[C@H]2C(=O)O)cc1 1857796582 KVENNPQDFVZYRY-NXEZZACHSA-N 221.212 1.248 0 50 BDAA Cc1cc(-c2cc(=NC(=O)C3CC3)[nH][nH]2)ccn1 2325791002 HGYDVHZLGHDCIU-UHFFFAOYSA-N 242.282 1.551 0 50 BDAA CCOC(=O)c1ccc(N2C(=O)CCC2=O)cc1 71430 BGNSWUCREVARSU-UHFFFAOYSA-N 247.250 1.517 0 50 BDAA CC(C)(C)[C@]1(O)C(=O)Nc2ccccc21 93577 YVRLLSFRVQVLLQ-GFCCVEGCSA-N 205.257 1.872 0 50 BDAA Cc1cccc(-n2ncc3c(N)ncnc32)c1 103265 WHRHRJFHSTUJDX-UHFFFAOYSA-N 225.255 1.706 0 50 BDAA COc1cc(C)c(CN2CC[C@H](O)C2)cc1C 214046 GOLWIWIIZRUNGT-ZDUSSCGKSA-N 235.327 1.879 0 50 BDAA Cc1ccc(NC(=O)C(=O)NC2CC2)cc1 3073535 VBMOKZFIXNFDTQ-UHFFFAOYSA-N 218.256 1.212 0 50 BDAA Cc1cc(C)nc(N2CCC(CN)CC2)n1 4772623 FXCXZRMEMZGJQG-UHFFFAOYSA-N 220.320 1.269 0 50 BDAA CCc1c(CN)c(CC)c(CN)c(CC)c1CN 4202545 DBOPPHIBSRVLLK-UHFFFAOYSA-N 249.402 1.750 0 50 BDAA CNC(=S)Nc1c(F)cccc1F 4104953 PSGBVCLJRLKQJH-UHFFFAOYSA-N 202.229 1.881 0 50 BDAA CCc1onc(C(=O)O)c1Cc1c(C)n[nH]c1C 9355846 YJEDAUMNUZMIPT-UHFFFAOYSA-N 249.270 1.866 0 50 BDAA Cc1cccc(C)c1NC(=O)C1=NCCCN1 170621793 JYGHGKLKYIURPM-UHFFFAOYSA-N 231.299 1.634 0 50 BDAA O=C1N[C@@H](Cc2ccc(Cl)cc2)CO1 117070961 WJLCPTLSRQBDJZ-VIFPVBQESA-N 211.648 1.991 0 50 BDAA Nc1nc2c(Br)cc(Cl)cn2n1 307156933 ORQLGWUTFBIBOW-UHFFFAOYSA-N 247.483 1.727 0 50 BDAA O=C(Nc1cnc2n1CCCC2)[C@H]1CCOC1 67840345 LXYKFISBTOWDMX-VIFPVBQESA-N 235.287 1.194 0 50 BDAA Cc1ncn(Cc2nnc(C(C)C)o2)c(=O)c1C 331093002 XVBVRYXHYIRLQU-UHFFFAOYSA-N 248.286 1.415 0 50 BDAA O=C(Nc1cccnc1N1CCCC1)C(F)F 236142816 BPWLGFRCBOEKPT-UHFFFAOYSA-N 241.241 1.885 0 50 BDAA O=C1NC(C(=O)O)=C[C@@H](C2CCCCC2)N1 34482669 HPVDCFLHYWZQCI-QMMMGPOBSA-N 224.260 1.217 0 50 BDAA O=C(NCC1CNC1)OCc1ccccc1 33414757 RNPDRAJKEJXSMC-UHFFFAOYSA-N 220.272 1.132 0 50 BDAA Cc1ccccc1N1CCN(CC(=O)O)[C@H](C)C1 72431962 WUNSLRUWAWYRTA-GFCCVEGCSA-N 248.326 1.590 0 50 BDAA CCN1c2ccccc2[C@@H]2CNCC[C@H]21 308772830 GZYIJZZKJIPDMP-WCQYABFASA-N 202.301 1.972 0 50 BDAA CCCC(=O)NCc1cccc(OC)n1 128473155 XMJFOZSMZSRKQE-UHFFFAOYSA-N 208.261 1.507 0 50 BDAA COc1cccnc1NC(C)(C)CCO 125799849 LKVGIYBTMDPBDK-UHFFFAOYSA-N 210.277 1.663 0 50 BDAA CC(C)(C)OC[C@H]1CN2CCC[C@@H]2CN1 72233342 UFAIRFWDNNFWQI-GHMZBOCLSA-N 212.337 1.238 0 50 BDAA Cc1nc(NCCCCO)c2c(C)nn(C)c2n1 72427115 LPMFEWGNXCYEAX-UHFFFAOYSA-N 249.318 1.165 0 50 BDAA CSc1cnc(Br)cn1 45672827 ADYYWEIFRRHWRJ-UHFFFAOYSA-N 205.080 1.961 0 50 BDAA in-vitro Cc1ccc([C@H]2CC(=O)c3cnc(N)nc3C2)o1 95117732 TZBOBINRJQQLNY-MRVPVSSYSA-N 243.266 1.873 0 50 BDAA CC1(C(=O)NCCCOC2CCCC2)COC1 359744049 MOIFRORWXQKDSH-UHFFFAOYSA-N 241.331 1.488 0 50 BDAA C[C@@H]1NCCC[C@@H]1NC(=O)c1cccc(CO)c1 585136567 KZLQSDZAYNIHGK-GWCFXTLKSA-N 248.326 1.049 0 50 BDAA COCC(=O)N1CC[C@](O)(C2CCC2)[C@@H](C)C1 1565526958 MTMKIQFHLCAOPA-GXFFZTMASA-N 241.331 1.032 0 50 BDAA CCCCNC(=O)N1C[C@H](C)[C@@](O)(C(C)C)C1 1073373867 JNTSPWAINFALBM-AAEUAGOBSA-N 242.363 1.835 0 50 BDAA CN(C(=O)NC/C=C/C(=O)O)C1CCCCC1 278632583 IFYUIEVTPRGINV-VMPITWQZSA-N 240.303 1.601 0 50 BDAA CC1(C)C[C@@H]1NC(=O)Nc1ccncn1 278652455 AHHRCPMLLZPYNE-ZETCQYMHSA-N 206.249 1.397 0 50 BDAA Cc1cncnc1N(C)C[C@@H]1CCCOC1 585118111 BURCDYSOIUQXOV-NSHDSACASA-N 221.304 1.648 0 50 BDAA CCO[C@H]1C[C@](CO)(NC(=O)C2CC2)C1(C)C 188884991 CEHAXMDBOHRJFV-GXFFZTMASA-N 241.331 1.079 0 50 BDAA Cc1nnc(CN(C)C[C@@H]2CCCNC2)s1 697544901 MHSZZCBPCDTELK-SNVBAGLBSA-N 240.376 1.278 0 50 BDAA Cc1ccc(C(=O)N[C@@H](C)c2ncccn2)o1 1615586158 JHKBZTKZKTWXHL-VIFPVBQESA-N 231.255 1.869 0 50 BDAA CC(C)C[C@H](CC(=O)O)NC(=O)c1cnc[nH]1 218616785 QGMQHKHKBHWLSK-MRVPVSSYSA-N 239.275 1.029 0 50 BDAA C=CCNC(=O)[C@@H]1CC[C@](C)(C(=O)O)C1(C)C 1685246 LEBHALSQCBVOKB-TVQRCGJNSA-N 239.315 1.816 0 50 BDAA O=C(O)[C@H]1CC[C@H](C(=O)O)c2ccccc21 5121029 WDFBLFTVCQEYEB-UWVGGRQHSA-N 220.224 1.817 0 50 BDAA FC(F)(F)c1nc(C2CCNCC2)no1 19686480 VJRQCSHFPITZMX-UHFFFAOYSA-N 221.182 1.555 0 50 BDAA C[Si](C)(CCC(=O)O)CCC(=O)O 169814504 GBWOXZNEMWSIQQ-UHFFFAOYSA-N 204.298 1.644 0 50 BDAA O=Cc1ccc(N2CCC(O)CC2)cc1 2563693 XORVVRSWELVXLH-UHFFFAOYSA-N 205.257 1.460 0 50 BDAA in-vitro CN1CCN(Cc2ccccc2F)CC1 19823075 FPSSOSDLJGHUJK-UHFFFAOYSA-N 208.280 1.573 0 50 BDAA CC(C)[C@]1(C)C[C@H]1N=c1ccc(C(=O)O)n[nH]1 397177814 HMNJMAOFVBCCDW-SKDRFNHKSA-N 235.287 1.443 0 50 BDAA CC(C)Cn1cnc(C(=O)CCN(C)C)n1 1875368384 NFPFOJSEXZDWRR-UHFFFAOYSA-N 224.308 1.069 0 50 BDAA O=C(Nc1cnn[nH]1)[C@@H]1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]21 935597812 HZYLBROUOPAXFQ-CFMBBZTMSA-N 218.260 1.035 0 50 BDAA COC(=O)[C@H]1CCC[C@H]1NCc1cncs1 225397434 BGPNEJHQFYHRGZ-VHSXEESVSA-N 240.328 1.574 0 50 BDAA C[C@@H]1CCN(c2ncccc2F)[C@@H]1CO 227165930 ZFLLKEIIFIWHMI-PSASIEDQSA-N 210.252 1.428 0 50 BDAA C[C@H]1C[C@@H](C(=O)NC2(C)CCC2)CCN1 235686840 PBQLNGVETPMJFB-UWVGGRQHSA-N 210.321 1.433 0 50 BDAA CCc1ccccc1C(=O)N[C@H]1C[C@@H](C(=O)O)C1 262827684 BFUTUDJRADIDCJ-PHIMTYICSA-N 247.294 1.842 0 50 BDAA CN[C@H]1C[C@H](NC(=O)OC(C)(C)C)C1 616569053 MCNDOUJOQHVZFB-ZKCHVHJHSA-N 200.282 1.262 0 50 BDAA OC[C@]1(F)CCCN([C@H]2C=CCCC2)C1 334480325 UXZLRAVUCAXMMF-RYUDHWBXSA-N 213.296 1.892 0 50 BDAA CCCN1CC[C@H](CN=c2cc[nH]cc2F)C1 584890900 MARAEQKDHRGPLA-LLVKDONJSA-N 237.322 1.786 0 50 BDAA O=C1C=C(c2ccccc2)Nc2nonc2N1 54341 CMZJDCDYIJBLCP-UHFFFAOYSA-N 228.211 1.475 0 50 BDAA O=S(=O)(Nc1ccccc1)N1CCCCC1 202769 RSMSUJCQDFWPOJ-UHFFFAOYSA-N 240.328 1.829 0 50 BDAA O=C(O)c1cccc(Br)c1O 2507163 BHPSQWRVKOPSOQ-UHFFFAOYSA-N 217.018 1.853 0 50 BDAA Cc1ccc(C)c(NC(=O)C(=O)NC(C)C)c1 2996239 XFUGMMDDNNPLBX-UHFFFAOYSA-N 234.299 1.767 0 50 BDAA Oc1ccc(CN2CCC(O)CC2)cc1 3684269 BJQBDHFIOZKATD-UHFFFAOYSA-N 207.273 1.349 0 50 BDAA Nc1cc(C(=O)O)ccc1NC[C@@H]1CCCO1 4535819 NOQZJPNPEJXAFH-VIFPVBQESA-N 236.271 1.558 0 50 BDAA CCOC(=O)CC(=O)Nc1nccs1 4736555 FIWKHZSAOWEWKQ-UHFFFAOYSA-N 214.246 1.035 0 50 BDAA Cc1ccc(CNn2cn[nH]c2=S)cc1 6556722 XZTVIWDBCUNZCE-UHFFFAOYSA-N 220.301 1.993 0 50 BDAA Cc1ccc(Nc2nc(=O)c(C)n[nH]2)cc1C 8739462 VYZYJMSYHXAFRV-UHFFFAOYSA-N 230.271 1.834 0 50 BDAA O=C1[C@H]2CC[C@H]1N(C(=O)OCc1ccccc1)C2 100194510 IHWYEYKAGXDORD-NWDGAFQWSA-N 245.278 1.987 0 50 BDAA c1ccc2c(c1)OC[C@@H](CCn1cnnc1)O2 65407966 JEDKHIAMHJEGSW-SNVBAGLBSA-N 231.255 1.508 0 50 BDAA CCc1nc(CCNC(=O)C2[C@H]3CCC[C@H]23)no1 332966221 UNWICACIPODKLT-IUCAKERBSA-N 249.314 1.337 0 50 BDAA CO[C@H]1C[C@@H](C(N)=O)N(Cc2cccc(C)c2)C1 284600668 PXSDVYDSCPHQHL-STQMWFEESA-N 248.326 1.070 0 50 BDAA O=C([C@@H]1CC12CC2)N1CCOC[C@@H]1C1CCC1 335395481 ZBYGOEQOGNMELN-NWDGAFQWSA-N 235.327 1.814 0 50 BDAA COc1cc2c(cc1OC)-c1n[nH]c(=O)cc1C2 38813800 OMMMFPPVKIEEKW-UHFFFAOYSA-N 244.250 1.358 0 50 BDAA CCCc1nnc2c(C(=O)O)cccn12 36241189 LYWFOVMQGYHPKB-UHFFFAOYSA-N 205.217 1.380 0 50 BDAA COC/C=C/C(=O)N(C)Cc1cscn1 253419734 CFRWFFPAXLJMMP-ONEGZZNKSA-N 226.301 1.304 0 50 BDAA CCOC(=O)N1CCC(C(=O)OC)CC1 35151719 AWTZOHCVLOIVLS-UHFFFAOYSA-N 215.249 1.028 0 50 BDAA O=C(O)CCc1ccc(Br)nc1 79066605 VNZWQWJMCMQTJL-UHFFFAOYSA-N 230.061 1.861 0 50 BDAA C[C@@H](N)C(=O)N(C)Cc1cc(F)c(F)c(F)c1 158237463 AKOACTBEJLPMAJ-ZCFIWIBFSA-N 246.232 1.410 0 50 BDAA CC(C)CCS(=O)(=O)c1n[nH]c(Cl)n1 216627565 DLYGRZCDVJOLCT-UHFFFAOYSA-N 237.712 1.278 0 50 BDAA COC(=O)c1cc(-c2ccccc2CN)n[nH]1 44831768 XSVCOUJLMDHWGP-UHFFFAOYSA-N 231.255 1.322 0 50 BDAA Cc1cc(CN[C@H](C)[C@H]2CCCO2)no1 183404922 OFHJWVJOHFORHJ-MWLCHTKSSA-N 210.277 1.640 0 50 BDAA Cc1n[nH]c(C)c1CCN1CCN2CCC[C@H]2C1 299793564 HVHFXOZAGQWPHW-ZDUSSCGKSA-N 248.374 1.349 0 50 BDAA Fc1ccc(OCCCn2cncn2)cc1 2845367 XXGCWMWHMYGPQN-UHFFFAOYSA-N 221.235 1.886 0 50 BDAA C[C@H](ONC(=O)[C@@H]1CC=CCO1)c1ccncc1 1875298298 WEXNEJYBDKEFPD-JQWIXIFHSA-N 248.282 1.536 0 50 BDAA CCOc1ccc2c(c1)C(=O)N(C[C@H](C)O)C2=O 1875264669 LCCZPPQWIITNOO-QMMMGPOBSA-N 249.266 1.062 0 50 BDAA C=CC(=O)N1[C@@H](C(=O)O)CC[C@@H]1C(F)(F)F 1875366708 ZSCPJMXZFXAZLT-PHDIDXHHSA-N 237.177 1.179 0 50 BDAA C=CC(=O)N[C@@H](CCC(C)(C)C)c1nc[nH]n1 1875376407 WBAUYFFNSWUUHO-VIFPVBQESA-N 236.319 1.974 0 50 BDAA CC[C@]1(C)COCCN1CCN1CCCCC1 253393716 UYZVRTWKWRNXJG-CQSZACIVSA-N 240.391 1.973 0 50 BDAA C[C@H]1C[C@H]1C(=O)N(C)CCN(C)C1CC1 170598369 GWRPHVZPFJVKQR-GXSJLCMTSA-N 210.321 1.195 0 50 BDAA CN(C)C(=O)c1cc(N)cc(Br)c1 95494754 PJJBQBSUZZRHLX-UHFFFAOYSA-N 243.104 1.733 0 50 BDAA in-vitro C[C@H]1CN(C(=O)[C@]2(F)CCNC2)c2ccccc21 408519310 UAEQALDQGIHDHN-HZMBPMFUSA-N 248.301 1.838 0 50 BDAA COc1cc(-n2cccn2)ccc1C(=N)N 585138047 KTAQWMAIKLWHKM-UHFFFAOYSA-N 216.244 1.165 0 50 BDAA CCOc1cc(-n2cccn2)ccc1C(N)=O 585138672 CNJDSMOYEMCUFW-UHFFFAOYSA-N 231.255 1.370 0 50 BDAA CCC(C)(C)[C@H](O)C(=O)NCc1nccs1 585121577 SPXKLZMCXWQIQO-SECBINFHSA-N 242.344 1.556 0 50 BDAA CC1(C(=O)N=c2[nH][nH]c3cc(O)ccc23)CC1 647799264 ASUHRRJVAJLTDN-UHFFFAOYSA-N 231.255 1.429 0 50 BDAA C[C@](O)(C(=O)N1CCCC1)c1ccc(F)cc1 929116687 VSQIVARVCSBVGG-CYBMUJFWSA-N 237.274 1.656 0 50 BDAA C[C@H](NC(=O)C1CC=CC1)c1cnn(C)c1 119075670 HKMROEFGURQAKS-VIFPVBQESA-N 219.288 1.564 0 50 BDAA CCOC(=O)C1(NCc2ccccc2)CC1 233645278 QNQLRCYONJIOKV-UHFFFAOYSA-N 219.284 1.872 0 50 BDAA CCCOCC(=O)NC[C@H]1C[C@H]2CC[C@H]1C2 249759694 WBNRGAUYNBQUSO-SDDRHHMPSA-N 225.332 1.965 0 50 BDAA CCc1ccc([C@@H](C)NC(=O)c2nc[nH]n2)cc1 5686791 VNUJEVUYPMOPPK-SECBINFHSA-N 244.298 1.858 0 50 BDAA CCCNC(=O)[C@@H](C)Oc1ccc(OC)cc1 11637050 NMMVPIWCZSHDCJ-SNVBAGLBSA-N 237.299 1.989 0 50 BDAA Oc1ccccc1C1=NO[C@](O)(C(F)F)C1 13121717 ZZOQCZPOSYUYQZ-JTQLQIEISA-N 229.182 1.470 0 50 BDAA O=[S@@](O)c1c(Cl)nc2sccn12 201824124 RSSUUMWRONTVAR-UHFFFAOYSA-N 222.678 1.630 0 50 BDAA CC(=O)CC(=O)Nc1ccc(N(C)C)cc1 563881 AWQYGTWWJLTNMY-UHFFFAOYSA-N 220.272 1.670 0 50 BDAA in-vitro CCOC(=O)C(C(=O)OCC)=C(C)C 1716465 WEISAZNMMVPNTH-UHFFFAOYSA-N 200.234 1.449 0 50 BDAA in-vitro N=C(N)c1ccc(Br)cc1F 2599220 DCQNERUWUYQVSC-UHFFFAOYSA-N 217.041 1.872 0 50 BDAA in-vitro N[C@H]1CCN(C(=O)OCc2ccccc2)C1 4203758 FPXJNSKAXZNWMQ-NSHDSACASA-N 220.272 1.356 0 50 BDAA in-vitro C1=Cc2cccc(OC[C@@H]3CNCCO3)c2C1 9710 MADRVGBADLFHMO-LBPRGKRZSA-N 231.295 1.623 0 50 BDAA world O=C(c1ccc2snnc2c1)N1CCCC1 94996 JAPDWRUMEWDSNO-UHFFFAOYSA-N 233.296 1.927 0 50 BDAA CCCN1C(=O)C2(OCCO2)c2ccccc21 297010 VPKTWMRJVVXNKS-UHFFFAOYSA-N 233.267 1.643 0 50 BDAA CCCSc1nnc(C(C)C)n1N 1807360 BFDQFZCBJWZJGT-UHFFFAOYSA-N 200.311 1.617 0 50 BDAA COCc1nc(-c2cncc(OC)c2)nn1C 2356164594 YYVHGVJXZKJADV-UHFFFAOYSA-N 234.259 1.032 0 50 BDAA COc1ccc([C@@H](N)CC(=O)O)c(Cl)c1 4234734 LRFAAGDESDVAMB-VIFPVBQESA-N 229.663 1.823 0 50 BDAA COC(=O)Nc1sc2c(c1C(N)=O)CCC2 4749971 YHNZDJJZDIZHFM-UHFFFAOYSA-N 240.284 1.514 0 50 BDAA COC(=O)c1c[nH]c2ccccc2c1=O 4962600 VFKCZUXTGSMROI-UHFFFAOYSA-N 203.197 1.315 0 50 BDAA C[C@H]1CO[C@H](C)CN1C(=O)[C@@H]1CCC[C@@H](N)C1 227006946 NSLQYSKWKOSMSS-IRCOFANPSA-N 240.347 1.140 0 50 BDAA CN(C)c1ccc(NC(=O)CCN)cc1 8732996 GQUFBXDKLMHBCI-UHFFFAOYSA-N 207.277 1.040 0 50 BDAA COC(=O)C1=C(C(=O)OC)[C@H]2C=C[C@H]1[C@@H]1C=C[C@@H]21 101072506 PPINETRWBOZSGM-IMSYWVGJSA-N 246.262 1.247 0 50 BDAA O=C(O)CCc1coc2cc(F)ccc2c1=O 25725799 KITQYDBTTYGHMU-UHFFFAOYSA-N 236.198 1.949 0 50 BDAA COC(=O)c1sccc1NC(N)=O 26516842 MOUFQJYBYNOYAL-UHFFFAOYSA-N 200.219 1.025 0 50 BDAA CS[C@H](CO)[C@H](C)Nc1cnccn1 135302140 DDKJJBWULGXCNL-JGVFFNPUSA-N 213.306 1.001 0 50 BDAA CCn1nccc1C(=O)Nc1ccccn1 6830266 QWBKCFLLOZPYAA-UHFFFAOYSA-N 216.244 1.550 0 50 BDAA CCN(C)c1ccnc(-c2cc[nH]n2)n1 67871505 FQSINSIAZRVNTI-UHFFFAOYSA-N 203.249 1.323 0 50 BDAA CCOc1cccc(CN2CC[C@@H](OC)C2)n1 353845906 OLRZKGUNYWYDTI-GFCCVEGCSA-N 236.315 1.701 0 50 BDAA C[C@@H]1CCCN(CCNCc2cncn2C)C1 237543001 MZTIGFJXSIXSOX-GFCCVEGCSA-N 236.363 1.242 0 50 BDAA CCOC(=O)c1c[nH]c2ccc(OC)nc2c1=O 32220593 UQVDJAIJPVHGER-UHFFFAOYSA-N 248.238 1.108 0 50 BDAA CC[C@H]1C[C@@H](NS(=O)(=O)C2(C)CC2)CCO1 334975606 AGMDPTLCLAYAMF-UWVGGRQHSA-N 247.360 1.416 0 50 BDAA O=C(NCC1CCNCC1)Nc1nccs1 35287432 RHPXWMGQWSNCDG-UHFFFAOYSA-N 240.332 1.264 0 50 BDAA C[C@@H](CN)N(C)C(=O)CCC(F)(F)F 158431402 YVAAESOQHXRUBU-LURJTMIESA-N 212.215 1.135 0 50 BDAA C[C@@H]1C[C@@]2(O)c3ccccc3N(C)[C@@H]2N1 71773159 BCXMVWNDJBSFKC-JFUSQASVSA-N 204.273 1.032 0 50 BDAA O=C(OCc1ccccc1)N1C[C@@H]2CNC[C@@H]2C1 42684243 OQLOYGBBFHCQCX-BETUJISGSA-N 246.310 1.474 0 50 BDAA CC[C@]1(c2ccccc2)N=C(S)NC1=O 133259419 DAWCXYDIMCOQMA-LLVKDONJSA-N 220.297 1.708 0 50 BDAA CCOC(=O)c1[nH]oc2cc(=O)ccc1-2 199177188 AGXIMQCTDSSVLT-UHFFFAOYSA-N 207.185 1.249 0 50 BDAA COc1ccc(C=O)c(C(F)(F)F)n1 238377005 RUZGYKRNODQBSP-UHFFFAOYSA-N 205.135 1.922 0 50 BDAA O=C(NCCc1ccsc1)N1CC(F)C1 335992557 DGJFCXBYSKKQLF-UHFFFAOYSA-N 228.292 1.654 0 50 BDAA CCN(Cc1ccncc1)C(=O)[C@H]1CCCCO1 97776219 CMPYWTZWIJTDRD-CYBMUJFWSA-N 248.326 1.999 0 50 BDAA CC(C)c1n[nH]c2cncc(C(=O)O)c12 238177038 TWFNLNIGATVQKH-UHFFFAOYSA-N 205.217 1.780 0 50 BDAA c1nc(-c2cn[nH]n2)n(CC2CCCCC2)n1 96162166 WACATJCAJUXJCT-UHFFFAOYSA-N 232.291 1.644 0 50 BDAA N[C@H]1CC[C@H](NC(=O)c2cccnc2)CC1 255189822 SILDYLQPSRZOMW-XYPYZODXSA-N 219.288 1.081 0 50 BDAA CC1(C)C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O 257357135 MFVDTGVNNOKWEM-XSOQRLTHSA-N 216.280 1.849 0 50 BDAA CC(C)c1nccc(CN(C)Cc2ncon2)n1 823719822 JYYRALOBYHFXFH-UHFFFAOYSA-N 247.302 1.615 0 50 BDAA CCCOC[C@H]1CCN(CCn2cnnc2)C1 822973950 LVDDHZASNOQAOZ-LBPRGKRZSA-N 238.335 1.027 0 50 BDAA Nc1nc(Br)n(C2CCC2)n1 685951020 AGRNYGHIIDZQQC-UHFFFAOYSA-N 217.070 1.348 0 50 BDAA COc1cnccc1[C@@H](C)N[C@@H]1C=C[C@H](CO)C1 1875285366 LLDYWJVXUDIYCY-GRYCIOLGSA-N 248.326 1.678 0 50 BDAA Cc1cccc(F)c1CN=c1nc(N(C)C)[nH][nH]1 1875284694 HMCDYYPCZHCTIJ-UHFFFAOYSA-N 249.293 1.352 0 50 BDAA C=CC(=O)NCc1cc(Cl)nnc1Cl 1875391624 LAQLBOMNGWPIIS-UHFFFAOYSA-N 232.070 1.586 0 50 BDAA C=CC(=O)N[C@@H]1CC(=O)N(Cc2ccccc2)C1 1776000263 JXZQKWPZESFFRW-GFCCVEGCSA-N 244.294 1.090 0 50 BDAA C=CC(=O)NC[C@@H]1CC(=O)N(c2ccccc2)C1 1775999114 QDEJVAHWBNVSMW-NSHDSACASA-N 244.294 1.342 0 50 BDAA Cc1ccc([C@@H](O)[C@H](C)C(=O)O)cc1[N+](=O)[O-] 170598006 UORJSGANYOWVEB-XVKPBYJWSA-N 239.227 1.657 0 50 BDAA CON1CCC(CC(=O)NCC(C)(C)F)CC1 633719213 ASNJLPNEJMRWFV-UHFFFAOYSA-N 246.326 1.514 0 50 BDAA Cc1cccc(C)c1NC(=O)N[C@@H]1COC(=O)C1 585119940 BLXQDPPXMFZLNR-JTQLQIEISA-N 248.282 1.740 0 50 BDAA CC(C)NC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2CC[C@@H]1C2 19094358 XWRKIOGRAKZBPG-RGOKHQFPSA-N 225.288 1.258 0 50 BDAA CC(C)(C(=O)O)c1ncc(Br)cn1 223903472 VYKTYJGEPHQWOJ-UHFFFAOYSA-N 245.076 1.601 0 50 BDAA in-vitro COc1ccc(C2=NNC(=O)CC2)cc1OC 5410422 JKMBTWOATVESDI-UHFFFAOYSA-N 234.255 1.318 0 50 BDAA Cc1cccc(N2C[C@H](C(=O)N(C)C)CC2=O)c1 11355146 WYGNQARZHBEXKF-LLVKDONJSA-N 246.310 1.436 0 50 BDAA CC(C)CC(=O)N[C@H](C(=O)O)C(C)C 11889784 OPJHQXJQYXRMGN-VIFPVBQESA-N 201.266 1.258 0 50 BDAA biogenic,in-vitro CNC(=O)[C@H](C)Oc1ccc(OC)cc1 514302 PZYBMHVXVNDGMG-QMMMGPOBSA-N 209.245 1.209 0 50 BDAA Ic1cccnc1 331802 XDELKSRGBLWMBA-UHFFFAOYSA-N 204.998 1.686 0 50 BDAA in-vitro CN[C@@H](C)c1ccc(-n2cncn2)cc1 4206254 LKZAEAUQHSOIAY-VIFPVBQESA-N 202.261 1.548 0 50 BDAA in-vitro C[C@H](C(=O)O)N(C)C(=O)OC(C)(C)C 4521258 VLHQXRIIQSTJCQ-ZCFIWIBFSA-N 203.238 1.326 0 50 BDAA biogenic,in-vitro COc1ccc(CN(C)S(C)(=O)=O)cc1 6703428 WGQLJNNCVCEPNS-UHFFFAOYSA-N 229.301 1.087 0 50 BDAA in-vitro COC(=O)[C@@H]1CCc2nnc(CC(C)C)n2C1 259694996 LUSFSMUCIYGNHR-SECBINFHSA-N 237.303 1.212 0 50 BDAA O=C(O)CN(C(=O)[C@@H]1CC12CC2)c1ccccc1 263222791 PLELFIINXUXZHT-NSHDSACASA-N 245.278 1.904 0 50 BDAA CN(C)CCN(CC(=O)O)C[C@@H]1CC=CCC1 402234327 YKHYKWSUNXHGTK-GFCCVEGCSA-N 240.347 1.291 0 50 BDAA Cc1ccc(F)c(OCc2nnnn2C)c1 330894936 FNSFXRJZVOBCGW-UHFFFAOYSA-N 222.223 1.237 0 50 BDAA CCn1nccc1CN=c1[nH]c2ccccc2[nH]1 446969523 MDIJWKFOELFMSX-UHFFFAOYSA-N 241.298 1.813 0 50 BDAA CC(C)(C)OC(=O)N1CCC(F)(F)[C@@H](O)C1 114925483 WMSNGRGUQYKMEF-ZETCQYMHSA-N 237.246 1.623 0 50 BDAA in-vitro CC(C)(C)OC(=O)N[C@H](CO)CC(F)(F)F 116412442 YQODVUUZNPHLQT-LURJTMIESA-N 243.225 1.824 0 50 BDAA CCC(=O)N1CC[C@@H]2CC[C@@]21c1nnc(CC)o1 2325787973 FLDVFAGOEPGCMD-ZANVPECISA-N 249.314 1.880 0 50 BDAA CC1(C)C[C@@H]1NC(=O)c1cccn2nccc12 880281390 RJIHUMVEKCAETN-NSHDSACASA-N 229.283 1.863 0 50 BDAA CNC(=S)[C@@H]1COc2ccccc2O1 288920 XETNZBVHEKHIHP-VIFPVBQESA-N 209.270 1.373 0 50 BDAA O=c1ccccn1OCc1ccccc1 343567 XPXARICFNFFNEK-UHFFFAOYSA-N 201.225 1.477 0 50 BDAA CN(C)CCCNC(=S)Nc1ccccc1 2372174 YLIDXGCVFKDJHR-UHFFFAOYSA-N 237.372 1.925 0 50 BDAA CC[C@H]1COCc2nnc(-c3ccncc3)n21 2356147526 AEOCWSIUBWPEGV-JTQLQIEISA-N 230.271 1.821 0 50 BDAA NCCCNCCOCCOc1ccccc1 2823909 PWGUWMNICAVHJA-UHFFFAOYSA-N 238.331 1.020 0 50 BDAA CCCCCc1nnc(NS(C)(=O)=O)s1 2857657 LUQVBLLQBLLLBC-UHFFFAOYSA-N 249.361 1.642 0 50 BDAA O=C(CC(=O)C(F)(F)F)C(F)(F)F 100005007 QAMFBRUWYYMMGJ-UHFFFAOYSA-N 208.057 1.639 0 50 BDAA in-vitro O=C1CNC(=O)N1[C@@H]1CCc2ccccc2C1 236416287 VFTRHTYHEDOJFJ-LLVKDONJSA-N 230.267 1.096 0 50 BDAA C=CC(=O)OC[C@H](O)COc1ccccc1 4975607 HHQAGBQXOWLTLL-SNVBAGLBSA-N 222.240 1.156 0 50 BDAA biogenic,in-vitro CCOc1cc2c(cc1OC)[C@H](N)CC2=O 5644920 HHXDGXBHPQZZJI-SECBINFHSA-N 221.256 1.680 0 50 BDAA O=C(O)CN1CCO[C@H](c2cccc(F)c2)C1 238161074 BDXHJTQSZOZDFZ-NSHDSACASA-N 239.246 1.284 0 50 BDAA CCc1noc(CN(CC)Cc2cncn2C)n1 216430830 DSENUBGYVIKEMW-UHFFFAOYSA-N 249.318 1.388 0 50 BDAA CS(=O)(=O)c1cccc2cc(N)cnc12 39140393 VQFSUTQDNLFSTH-UHFFFAOYSA-N 222.269 1.221 0 50 BDAA Cc1nc(C(=O)c2ccccc2)c(N)[nH]1 39189399 VQWQPAUBZHDCJT-UHFFFAOYSA-N 201.229 1.531 0 50 BDAA Cc1nc(NCc2ccsc2)n(C)n1 162480534 JTNNGBLGMXMXJZ-UHFFFAOYSA-N 208.290 1.797 0 50 BDAA CCOC(=O)c1nnc(Br)o1 146337460 PHHNZUKINCAFBC-UHFFFAOYSA-N 221.010 1.009 0 50 BDAA O=C(NCC1=CCCOC1)c1cc(F)c[nH]1 293898166 FFBFEXGHSBFNGX-UHFFFAOYSA-N 224.235 1.230 0 50 BDAA COc1cc(C(=O)O)c(N)cc1Cl 95640771 UIXXZKAAGMGUFZ-UHFFFAOYSA-N 201.609 1.629 0 50 BDAA O=C(c1cc(F)c[nH]1)N1CCC[C@@H]1CCO 334483427 YFBLCUNSBIKDQZ-SECBINFHSA-N 226.251 1.141 0 50 BDAA CSC[C@@H]1CCCN1c1ncc(F)cn1 269487167 NHXNQFYVRLRWPH-VIFPVBQESA-N 227.308 1.948 0 50 BDAA O=C([C@@H]1CCCOC1)N1C[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]21 245344029 WYWZXCZRUARELI-YYHQMBLXSA-N 235.327 1.670 0 50 BDAA Fc1cnc(N2C[C@@H]3CCC[C@H]3C2)nc1 269529645 YEUWFQZOHJXERL-IUCAKERBSA-N 207.252 1.852 0 50 BDAA Cc1ccc(S(=O)(=O)n2cnnc2)cc1C 583645767 HETBQMXILMWUMV-UHFFFAOYSA-N 237.284 1.132 0 50 BDAA C=CC(=O)N1CCCC[C@H]1c1noc(C)n1 952993135 AHCOVFSAFCUJNZ-VIFPVBQESA-N 221.260 1.618 0 50 BDAA OCc1ccc(-c2cnc3nsnc3c2)cn1 1875339898 CAXVCLWNPBFTHI-UHFFFAOYSA-N 244.279 1.641 0 50 BDAA C=CC(=O)N1CC[C@@H](CC(F)(F)F)C1 888098798 UMQBVILIELTWIF-ZETCQYMHSA-N 207.195 1.973 0 50 BDAA CSc1nc(NC(=O)C2(C)CCC2)nn1C 1775997555 HMWQRTMZGRBQQI-UHFFFAOYSA-N 240.332 1.666 0 50 BDAA Cc1cc(C(=O)NCc2ncccc2F)ccn1 583847049 ZSKFYOIXVIUTLC-UHFFFAOYSA-N 245.257 1.854 0 50 BDAA COC(=O)c1cncc(-c2ccccc2)n1 95616542 ZUJHUMDDQJUYDK-UHFFFAOYSA-N 214.224 1.930 0 50 BDAA in-vitro CC(C)CS(=O)(=O)N1C[C@H](C)OC[C@@H]1C 225212426 LZTDPACEXHQUCN-UWVGGRQHSA-N 235.349 1.081 0 50 BDAA CCc1ccccc1C(=O)N1C[C@H]2C[C@@]2(CO)C1 783823945 WAGOIPHKHQSCBI-DOMZBBRYSA-N 245.322 1.703 0 50 BDAA C=C(B(O)OCC(C)(C)CO)c1ccccc1 200311473 ZVFCUDDXSXZVOI-UHFFFAOYSA-N 234.104 1.755 0 50 BDAA C[C@H](c1ccccc1)N1C[C@H](CO)OC1=O 139329 DLSXXQPFKFHRSW-MWLCHTKSSA-N 221.256 1.561 0 50 BDAA in-vitro NC(=O)COc1ccc(Br)cc1 188205 IFFIYLGFSQQYFB-UHFFFAOYSA-N 230.061 1.313 0 50 BDAA in-vitro Nc1nc(SCc2ccccc2)n[nH]1 402553 NQJATJCXKYZVEL-UHFFFAOYSA-N 206.274 1.679 0 50 BDAA in-vitro O=C(O)COc1cccc2cccnc12 400088 PNKYIZBUGAZUHQ-UHFFFAOYSA-N 203.197 1.698 0 50 BDAA in-vitro CC(C)NC(=O)[C@H](O)COCc1ccccc1 1875317177 PBAVNQRVNIDNHQ-GFCCVEGCSA-N 237.299 1.089 0 50 BDAA O=S(=O)(Nc1nccs1)c1ccccc1 12477663 AJWNYPNPXLNRAO-UHFFFAOYSA-N 240.309 1.944 0 50 BDAA 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Cc1cc(O)nc(SCC(=O)C2CC2)n1 13372482 QRKDJFLWQRMHRC-UHFFFAOYSA-N 224.285 1.562 0 50 BDAA CC[C@@]12C[C@@H]1CN(C(=O)c1n[nH]c3c1CCC3)C2 1772808162 HLOPUGSXRASPPF-OTYXRUKQSA-N 245.326 1.771 0 50 BDAA C=CC(=O)NCCn1ncc(Cl)c1C 1775997398 GTAZUFZQJYUUNQ-UHFFFAOYSA-N 213.668 1.147 0 50 BDAA CC1(C)OC[C@@H](N)[C@@H](c2ccccc2)O1 5903053 ILNGCJMEDIBPTL-GHMZBOCLSA-N 207.273 1.838 0 50 BDAA O=C1N[C@H]2C[C@@H]1N(Cc1ccc(F)c(F)c1)C2 1857670251 CZKNHLQRBLPDKO-KWQFWETISA-N 238.237 1.038 0 50 BDAA CCS(=O)(=O)c1ccc2oc(N)nc2c1 4206189 FUXAZMZRMRYBFX-UHFFFAOYSA-N 226.257 1.204 0 50 BDAA in-vitro Brc1cnc(N2CCCC2)nc1 4208963 AKQGPROZPHKDMD-UHFFFAOYSA-N 228.093 1.839 0 50 BDAA in-vitro COC(=O)[C@@H]1CCC(=O)N(C)[C@@H]1c1ccccc1 398518 YCXCIUKOKIRFJZ-DGCLKSJQSA-N 247.294 1.769 0 50 BDAA OC12C[C@H]3C[C@@H](C1)CC(Nc1cnccn1)(C3)C2 32580996 VJBQTTJHUHIPGT-WHCAJBEMSA-N 245.326 1.972 0 50 BDAA Cc1cnc(Nc2cccnc2)nc1N(C)C 2100543312 PBQAFQAASPIBRB-UHFFFAOYSA-N 229.287 1.990 0 50 BDAA C[C@@H](CC(=O)N=c1cc[nH]cc1O)c1ccco1 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