smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features COc1ccc([C@@]2(C#N)CCc3[nH]c4ccccc4c3C2)cc1OC 197795 KQYRDYGVRCCLNT-NRFANRHFSA-N 332.403 4.135 30 50 EIEA N#Cc1ccc(Oc2ccc(C(=O)c3ccccc3)cc2)c([N+](=O)[O-])c1 233160 DFJFUNTWNTYPDF-UHFFFAOYSA-N 344.326 4.490 30 50 EIEA COc1ccc([C@H](CC(=O)c2ccc(Cl)cc2)C(C#N)C#N)cc1 401110 FZOCWTJIZMLWSE-SFHVURJKSA-N 338.794 4.369 30 50 EIEA CCOC(=O)CCn1cnc(-c2ccccc2)c1-c1ccccc1C#N 65528054 DWHHQWORLLHOSY-UHFFFAOYSA-N 345.402 4.042 30 50 EIEA CCOc1cc(C=Nc2ccc(NC(C)=O)cc2)cc(Cl)c1OC 250367554 AAFOWNFHRFSSJV-UHFFFAOYSA-N 346.814 4.456 30 50 EIEA CC1CCN(c2oc([C@H]3C[C@@H]3c3cccc(F)c3)nc2C#N)CC1 1775975933 MHCWVZOSZLRDOS-CVEARBPZSA-N 325.387 4.193 30 50 EIEA N#CCCN(Cc1ccccc1)C(=O)C1(c2ccccc2)CCCC1 2295440 ZFCIXQXIUZZIHV-UHFFFAOYSA-N 332.447 4.441 30 50 EIEA C=CCC(=O)N[C@H]1CCCc2c1cnn2-c1ccc(C(C)(C)C)cc1 11878298 FOAKLBWCSYPGSV-SFHVURJKSA-N 337.467 4.240 30 50 EIEA CCCc1cc(Nc2ccncc2)n2c(nc3ccccc32)c1C#N 521620 SJISEAXGGIVPQY-UHFFFAOYSA-N 327.391 4.450 30 50 EIEA C=CCOc1cccc(C(=O)Nc2cc(C)c(Cl)cc2OC)c1 4843053 OLNXOJGZDZANFZ-UHFFFAOYSA-N 331.799 4.474 30 50 EIEA O=C(C[n+]1ccc(-c2cccs2)nc1)c1cccc2ccccc12 6342416 BTEHMAFHAFGKQK-UHFFFAOYSA-N 331.420 4.134 30 50 EIEA CC(C)C[C@@H]1CC(=O)Oc2ccc3c(c21)O/C(=C\c1ccco1)C3=O 253408574 KWKDSWMFYIGMNB-YUSFRKCESA-N 338.359 4.335 30 50 EIEA biogenic Cc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(F)cc2)C3)cc1 4843294 DHVMMCSPYVDZIK-SJLPKXTDSA-N 349.405 4.138 30 50 EIEA CO[C@@H]1CCC[C@@H](CC(=O)N[C@@H](C#N)c2ccc(C(C)(C)C)cc2)C1 331049022 HEGVRGVUPVZFCT-LZQZEXGQSA-N 342.483 4.260 30 50 EIEA C[C@H]1CCCCN1c1ccc(NC(=O)c2ccc(C#N)cc2F)cc1 4842544 SKIURGXESIFBMW-AWEZNQCLSA-N 337.398 4.328 30 50 EIEA O=C(Cc1ccc2ccccc2n1)C(F)(F)C(F)(F)C(F)(F)F 13208240 GAETYQCJMAQPIF-UHFFFAOYSA-N 339.210 4.179 30 50 EIEA C[C@H]1C/C(=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C2=C1CCCC2 43762017 JQOSUABFPRPIET-UJMUHZSASA-N 330.344 4.181 30 50 EIEA N#Cc1c(-c2ccc([C@H]3CCCO3)s2)cc(-c2ccco2)nc1N 67742542 URNNDQPVDODSQK-OAHLLOKOSA-N 337.404 4.375 30 50 EIEA CCCC(=O)C1=C(Nc2ccc([N+](=O)[O-])cc2)CC(C)(C)CC1=O 100319234 YGNOEKOVBKSGBC-UHFFFAOYSA-N 330.384 4.019 30 50 EIEA N#C[C@H]1CCCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 2527496 HWYCMBISZMDDLP-OAHLLOKOSA-N 332.403 4.171 30 50 EIEA N#Cc1ccccc1CSc1nnc(Cc2ccc(Cl)cc2)o1 4815286 OTPQMAJXEYDXOJ-UHFFFAOYSA-N 341.823 4.478 30 50 EIEA O/C(=N/[C@@H]1CCCCC12CCCC2)N[C@H]1CCCC12CCOCC2 329633721 SQMQUMMNULNXCP-SJORKVTESA-N 334.504 4.342 30 50 EIEA O=C1CCCC2=C1[C@H](c1ccccn1)Nc1ccc3ncccc3c12 79836 PZVWPFHVVXNAEZ-NRFANRHFSA-N 327.387 4.303 30 50 EIEA Cc1cc(C)c(C#N)c(SCC(=O)Nc2cc(Cl)ccc2C)n1 303455 MSXBDDDTQHJCKD-UHFFFAOYSA-N 345.855 4.263 30 50 EIEA O=C(/C=C\c1ccc(/C=C\C(=O)c2ccncc2)cc1)c1ccncc1 4566663 WFGSKWSVYDCQLB-SFECMWDFSA-N 340.382 4.269 30 50 EIEA CC1(C)CC(=O)C2=C(C1)NC(=S)[C@H](C#N)[C@@H]2c1ccc(Cl)cc1 100363646 PZTQPAIVZBBREJ-DOMZBBRYSA-N 344.867 4.137 30 50 EIEA CN(Cc1cscn1)c1c(Br)cc(Cl)cc1C#N 225650828 ZASOBUMIMKOBDN-UHFFFAOYSA-N 342.649 4.067 30 50 EIEA C=CCn1c(S[C@H]2C[C@H](C)O[C@H](C)C2)nnc1-c1cccc(C)c1 241961323 URLUJNCDQJSADB-SCAQPMJSSA-N 343.496 4.488 30 50 EIEA CC(C)Oc1ccccc1/C=C/C(=O)c1cc([N+](=O)[O-])ccc1F 253400604 XZOBFGLSOQCIDV-JXMROGBWSA-N 329.327 4.417 30 50 EIEA C#CCCC1(CCC(=O)N2C[C@H](c3ccccc3)[C@H]3CCC[C@@H]32)N=N1 952881050 KMOQAPXAHDLUNR-QRVBRYPASA-N 335.451 4.137 30 50 EIEA C=C(C)c1cccc(C(C)(C)NC(=O)NCc2ccc(OC)cc2)c1 205628 MOUCHMIMVZAXBS-UHFFFAOYSA-N 338.451 4.463 30 50 EIEA N#C[C@@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 12650781 YAXKYRCLGPDXMX-HNNXBMFYSA-N 332.403 4.314 30 50 EIEA O=C(c1cccc(Cl)c1)[C@H]1CCCN(CC#Cc2ccccc2)C1 55133178 RYSJBDXZIHNSAC-IBGZPJMESA-N 337.850 4.286 30 50 EIEA N#Cc1c(NC(=O)c2cc(-c3ccccc3)on2)sc2c1CCC2 815056 NPEQZGKVMMUHPY-UHFFFAOYSA-N 335.388 4.016 30 50 EIEA C[C@H](CC#N)Sc1ccccc1NC(=O)N1C[C@H]2CCC[C@H]2C1 123440723 ZUJCLTWYFUOGTK-KFWWJZLASA-N 329.469 4.345 30 50 EIEA N#Cc1cc(CNC(=O)CC2(CCc3ccccc3)CCCC2)ccn1 2325875228 KQOCWNWOVANXPL-UHFFFAOYSA-N 347.462 4.153 30 50 EIEA COc1ccc(C(=O)Nc2sc3c(c2C#N)CCCCC3)cc1 282781 SBZGVQSVGQENLO-UHFFFAOYSA-N 326.421 4.150 30 50 EIEA C#CCCC1(CCC(=O)N2CCc3ccc(Cl)cc3[C@H](C)C2)N=N1 952880877 MKLPVYQGKFYEQZ-CQSZACIVSA-N 343.858 4.184 30 50 EIEA N#Cc1cccc(CN(C=O)[C@@H]2CC3(CCCC3)Oc3ccccc32)c1 2325806308 FFVYSBSVERZQNC-HXUWFJFHSA-N 346.430 4.353 30 50 EIEA CCOc1cccc2[nH]cc(C/C(O)=N/[C@H]3C[C@@H]3c3cccnc3)c12 328591365 QVKLUUXLLRONPN-WBVHZDCISA-N 335.407 4.017 30 50 EIEA CC(C)[C@@](C)(C#N)NC(=O)c1cccnc1Oc1ccc(Cl)cc1 127905 JECWRCNSLADVJS-GOSISDBHSA-N 343.814 4.195 30 50 EIEA C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@]21C=CC(=O)O1 71770775 BGUOVGQHDRRBST-HCWGXPEJSA-N 340.463 4.370 30 50 EIEA CC(=O)[C@]12O[C@]1(C)C[C@@H]1[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 253501528 CBOGURZXXNBKGU-XVVFGYJYSA-N 346.511 4.117 30 50 EIEA CC1(C)CC(N2CCCCC2)=CC(=NCCCN2CCCCC2)C1 1875390506 SWZHWEDAFJUNTB-UHFFFAOYSA-N 331.548 4.493 30 50 EIEA Clc1cccc(/C=N/N2CCN(c3ccccc3)CC2)c1Cl 136413 OBPKBUQJOKSURI-DEDYPNTBSA-N 334.250 4.150 30 50 EIEA CCN(CC)Cc1c(O)ccc2c(C#N)c(C)n(-c3ccccc3)c12 292365 CFACSVXDTRUGNU-UHFFFAOYSA-N 333.435 4.358 30 50 EIEA COc1ccc(-c2nc(C#N)c(NCc3ccccc3Cl)o2)cc1 467507 VCBWJDWXAWWSMM-UHFFFAOYSA-N 339.782 4.487 30 50 EIEA C=C(C)COc1ccc2c3c(c(=O)oc2c1OCC(=C)C)CCC3 2482281 JZCCHAJIHIIDBP-UHFFFAOYSA-N 326.392 4.192 30 50 EIEA C=CCn1c(S[C@H](C#N)C2CCCCC2)nnc1-c1ccccn1 124814945 KSIJRSFMKUCWGG-MRXNPFEDSA-N 339.468 4.091 30 50 EIEA C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]21C=CC(=O)O1 257355560 BGUOVGQHDRRBST-MKXNZWAPSA-N 340.463 4.370 30 50 EIEA C=C(C)Cn1c(=S)[nH]c2sc3c(c2c1=O)CCc1ccccc1-3 1259970 WRHVLMICXJFRPQ-UHFFFAOYSA-N 340.473 4.462 30 50 EIEA CC(C)(O)C#C[C@@](O)(c1ccc(Cl)cc1)c1cccc(Cl)c1 2827426 VICSMWXAVZDNGA-GOSISDBHSA-N 335.230 4.004 30 50 EIEA C=C(C)[C@@H]1CC=C(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)CC1 4333507 RVBRPHFIWIJKPR-GOSISDBHSA-N 341.455 4.019 30 50 EIEA CN(C)c1ccc(/C=C2\CCC/C(=C(/O)C(F)(F)F)C2=O)cc1 16267166 NDHYTYCZKIARRD-QFWNJNRPSA-N 325.330 4.263 30 50 EIEA COc1ccc(-c2cs/c(=N\N=C(/C)c3ccc(C)cc3)[nH]2)cc1 35653414 QUOAQUZXFLZIIH-KGENOOAVSA-N 337.448 4.385 30 50 EIEA CC1(C)Cc2c(sc(/N=C/N3CCCCCC3)c2C#N)C(C)(C)N1 5033772 RDTAVHSWBUZPEO-FYJGNVAPSA-N 344.528 4.315 30 50 EIEA COc1ccc(/N=C2/NC(=O)/C(=C/c3ccc(Cl)cc3)S2)cc1 18054376 STVBNDPXBLZJNV-GDNBJRDFSA-N 344.823 4.240 30 50 EIEA CC[C@H]1c2cc(F)c(F)cc2CCN1c1ccc(C#N)cc1[N+](=O)[O-] 2325759407 KIFQVEUIKHQDSZ-INIZCTEOSA-N 343.333 4.258 30 50 EIEA C[C@]1([C@@H]2CC[C@@H]3[C@@H]4CC(=O)[C@H]5CC(=O)CC[C@]5(C)[C@H]4CC[C@@]32C)CO1 253499736 MXNIOJVTFHRXCI-NQFVEBELSA-N 344.495 4.182 30 50 EIEA biogenic C[Si](C)(C)CCC/N=C(/O)Cc1csc(-c2ccccn2)n1 328592290 MUXRYQAHBWLLIK-UHFFFAOYSA-N 333.533 4.432 30 50 EIEA CCCn1c(C)nc2cc(NC(=O)c3cc(F)cc(C#N)c3)ccc21 823024308 XOGFMFQNVKKSTN-UHFFFAOYSA-N 336.370 4.018 30 50 EIEA Cn1nc(C(F)(F)F)c(C#N)c1OCc1ccc(C(C)(C)C)cc1 1391306 FFTBROJNXQUOKW-UHFFFAOYSA-N 337.345 4.187 30 50 EIEA C=C(C)[C@H]1CC=C(CN2CCc3cc(OC)c(OC)cc3C2)CC1 4987598 LBURCMZXGXUKNQ-KRWDZBQOSA-N 327.468 4.365 30 50 EIEA CC(C)c1cc(NCc2cccnc2)n2c(nc3ccccc32)c1C#N 536025 NVDXPTVMSWUHNL-UHFFFAOYSA-N 341.418 4.490 30 50 EIEA Cc1cc(OCC(=O)Nc2sc(C)c(C)c2C#N)ccc1Cl 2883495 RZUFEYXQMGZHHE-UHFFFAOYSA-N 334.828 4.216 30 50 EIEA CC1(C)CC(=O)C(=CNCC(c2ccccc2)c2ccccc2)C(=O)C1 100443718 FSNGEANUHYLEAC-UHFFFAOYSA-N 347.458 4.250 30 50 EIEA COc1cccc(C(=O)C[n+]2cccc3c4ccccc4ccc32)c1 2519818 WEFAIVIDPXDSRV-UHFFFAOYSA-N 328.391 4.172 30 50 EIEA C#CCSc1nc2ccccc2n1C(=O)/C=C/c1ccc(F)cc1 3876889 OTHDNBFTXVTLSF-FMIVXFBMSA-N 336.391 4.254 30 50 EIEA O=[N+]([O-])c1cc(C(F)(F)F)ccc1N/N=C/c1ccc(F)cc1 4952725 KUSBPJZEYQXSET-UFWORHAWSA-N 327.237 4.199 30 50 EIEA C=C(C)[C@H]1CC=C(CN(C)CCc2ccc(OC)c(OC)c2)CC1 4987219 FPJSJQBMZYKOBA-IBGZPJMESA-N 329.484 4.481 30 50 EIEA N#Cc1ccc(NC(=O)CCc2ccccc2Br)c(F)c1 127498862 ZWZLSJWNVGNTNO-UHFFFAOYSA-N 347.187 4.031 30 50 EIEA C[C@H]1CCc2c(C(=O)[C@H](C#N)c3cnc4ccccc4n3)csc2C1 190910904 RXNRQRXPOLYATD-GXTWGEPZSA-N 347.443 4.306 30 50 EIEA COc1ccc(OC)c(/N=C/c2cc(Cl)cc(Cl)c2O)c1 100034079 HBTQHNKMJASLIF-QGMBQPNBSA-N 326.179 4.467 30 50 EIEA Cc1cc(Oc2ccc(C#N)cc2)ccc1NC(=O)N[C@H](C)CC#N 158375856 YKXFHWGXKGWBGV-CQSZACIVSA-N 334.379 4.083 30 50 EIEA Cc1ccc([C@H](/N=C(/O)[C@@H]2Cc3ccccc3O2)c2ccccn2)cc1 328586532 OABPVCCGGUBRCT-SFTDATJTSA-N 344.414 4.440 30 50 EIEA Sc1nnc(CCC2CCCCC2)n1/N=C/C=C/c1ccncc1 1875265340 FEAIFMWENVNMER-LIJKSJPWSA-N 341.484 4.022 30 50 EIEA C=CCc1cccc2cc(C(=O)Nc3c(C)cccc3C)c(=O)oc12 310412 BHRIQGZMGYYOQS-UHFFFAOYSA-N 333.387 4.391 30 50 EIEA CCCCOc1ccccc1N/C(=C/C(=O)c1ccccc1)C(=O)O 3618998 AGNRHEPBUZHTHI-SAPNQHFASA-N 339.391 4.129 30 50 EIEA C=CCOc1cccc(NC(=O)c2ccccc2Br)c1 12137950 CAUYGTYOHLQRGH-UHFFFAOYSA-N 332.197 4.266 30 50 EIEA CCCCC[C@H](O)/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)O 4521813 MYHXHCUNDDAEOZ-FOSBLDSVSA-N 334.456 4.056 30 50 EIEA in-man COc1cc(OC)cc(C(=O)/C=C2/N(C)c3ccccc3C2(C)C)c1 101016878 HDSAXDLHQVEJEJ-DEDYPNTBSA-N 337.419 4.198 30 50 EIEA CC1(C)CN(CCCC2(C#N)CCOCC2)C[C@@H]1c1ccccc1 242183873 XCQNUMRNGGFSSR-LJQANCHMSA-N 326.484 4.213 30 50 EIEA N#Cc1ccc(Cl)c(C(=O)N2CCC[C@@H]2c2cc(F)ccc2F)c1 2325818507 GOYJYYIIOSXWBG-QGZVFWFLSA-N 346.764 4.467 30 50 EIEA N#C[C@@H](C(=O)Nc1ccccc1)c1nc2cc(Cl)ccc2s1 119408422 GCNPAVRPUZZIEI-LBPRGKRZSA-N 327.796 4.196 30 50 EIEA C[C@@H]1CCc2c(sc(NC(=O)[C@H]3C[C@H]3c3ccccc3)c2C#N)C1 239310431 IKJPBFXZEUMVCN-KCXAZCMYSA-N 336.460 4.487 30 50 EIEA Cc1cccc(/C=N/n2c(S)nnc2-c2ccc(Cl)cc2)c1 1305769 FGNCIEMOHFUHAF-VCHYOVAHSA-N 328.828 4.078 30 50 EIEA COc1ccc2cc(C(=O)/C(C)=C/N(C)C)ccc2c1Br 5183677 HVQLEOHBBKBVLJ-ZHACJKMWSA-N 348.240 4.259 30 50 EIEA O=C1/C(=N\Nc2cccc(Br)c2)Sc2ccccc21 100454851 IEWKJEJXOHFGBX-SAPNQHFASA-N 333.210 4.163 30 50 EIEA CC(C)=C1Oc2c(ccc3c2[C@@H](c2ccsc2)CC(=O)O3)C1=O 218269032 WYJKRUUEKRINFL-GFCCVEGCSA-N 326.373 4.058 30 50 EIEA C=C[C@]1(C)C[C@@H](OC)[C@]2(C)[C@H]3C(=O)CC[C@]3(CC[C@H]2C)[C@@H](C)C1=O 257359240 ZESCDQYMVQFZRC-IJVRAULUSA-N 332.484 4.204 30 50 EIEA COc1cc(C#N)cc(Br)c1OCc1ccccc1C 2875346 WTJDSZSGLUGYLG-UHFFFAOYSA-N 332.197 4.217 30 50 EIEA N#C[C@@H]1CCCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 12650731 HWYCMBISZMDDLP-HNNXBMFYSA-N 332.403 4.171 30 50 EIEA Cc1nnc(C/C(O)=N/CC2(c3ccccc3C)CCCCC2)o1 330132308 LIPVLEZLOAGRPU-UHFFFAOYSA-N 327.428 4.088 30 50 EIEA CC[C@H](C(=O)O/N=C(\N)Cc1cccc2ccccc12)c1ccccc1 4845558 AKFJWTLOWUWHFC-IBGZPJMESA-N 346.430 4.392 30 50 EIEA C=CCSC1=N/C(=C\c2ccc(Br)cc2)C(=O)S1 4845581 AEOHCOCIZIGEEH-FLIBITNWSA-N 340.267 4.339 30 50 EIEA Cc1sc(-c2c(C#N)c(N)nc3c2CCCCCC3)cc1[N+](=O)[O-] 19732890 FBSYBFQHNSGBNS-UHFFFAOYSA-N 342.424 4.140 30 50 EIEA N#CCCSc1ccccc1NC(=O)Cc1cnc2ccccc2c1 130797352 DDGXPMSIDRBPAX-UHFFFAOYSA-N 347.443 4.422 30 50 EIEA COc1ccc(NCc2ncc(-c3ccc(C#N)cc3)o2)cc1Cl 157258983 DLXGDRFQFNDKFL-UHFFFAOYSA-N 339.782 4.487 30 50 EIEA CC(C)(Oc1ccc(C#N)cc1)C(=O)N1[C@H]2CC[C@H]1c1ccccc12 268806410 BYQWDVNSGXOQGG-OALUTQOASA-N 332.403 4.134 30 50 EIEA C[C@](O)(C/N=C(/O)c1ccc(Cl)c(N)c1Cl)C1CCCCC1 330467481 YCYRKJFGEFFXGA-INIZCTEOSA-N 345.270 4.212 30 50 EIEA CSc1cccc(F)c1C(=O)N[C@H](C#N)c1ccccc1Cl 252493913 NGHKRJCTHKCRIZ-CYBMUJFWSA-N 334.803 4.196 30 50 EIEA CC(=O)O[C@H]1CC[C@@H]2[C@@H]3CC[C@]4(C)CC(=O)C=C[C@@H]4[C@@H]3CC[C@@]12C 257346572 SYCFUMIHMFWFGR-CJAFCWQJSA-N 330.468 4.306 30 50 EIEA COc1cc(C2(C#N)CCC2)c([N+](=O)[O-])cc1OCc1ccccc1 263624050 MZDFBIZZMXIAJV-UHFFFAOYSA-N 338.363 4.128 30 50 EIEA Cn1c(C/N=C(/O)[C@@H]2CCC[C@@H]3CCCC[C@@H]32)nnc1C1CCC1 329085730 GLTVDIKINDCHHN-CWRNSKLLSA-N 330.476 4.146 30 50 EIEA Cc1c(-c2ccc([C@@H](C)N3CCOCC3)cc2)cc(C#N)n1C(F)F 426388137 IHGVLRUJGFCNBG-CYBMUJFWSA-N 345.393 4.124 30 50 EIEA C[C@H]1Cc2ccccc2N1c1cc(C#N)c2cc([N+](=O)[O-])ccc2n1 1458072574 APKJGRRZRJBTOL-LBPRGKRZSA-N 330.347 4.097 30 50 EIEA O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1cccc(Br)c1 5073145 ZWAGPOACPKMRNZ-RMKNXTFCSA-N 332.153 4.253 30 50 EIEA C#CCCC1(CCC(=O)N(C)Cc2oc3c(C)cccc3c2C)N=N1 952883458 ZZQIFEHBCCQVPI-UHFFFAOYSA-N 337.423 4.364 30 50 EIEA N#C[C@H]1CCCN(C(=O)Nc2cc(Cl)cc(-c3ccncc3)c2)C1 1875317949 HJQPXGRKLLPKEC-CYBMUJFWSA-N 340.814 4.169 30 50 EIEA Clc1ccc(/C=N/N2CCN(c3ccccc3)CC2)cc1Cl 136446 CJPIZAHTNFOETB-DEDYPNTBSA-N 334.250 4.150 30 50 EIEA O=C1CCCC2=C1C(c1cc(Cl)ccc1O)C1=C(CCCC1=O)O2 476891 VETJPATVBSFJDG-UHFFFAOYSA-N 344.794 4.174 30 50 EIEA COc1ccc(-c2ccc(C#N)c(SCc3ccccn3)n2)cc1 4451064 VJQHWIJOHFKBGB-UHFFFAOYSA-N 333.416 4.316 30 50 EIEA Cc1ccc(C(=O)C[n+]2cc(-c3ccccc3)n3c2CCCCC3)cc1 12470555 VIRLFYAIXYKOCM-UHFFFAOYSA-N 345.466 4.360 30 50 EIEA C[C@@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H]1CCC21OCCO1 1857790432 KFDWIKRQOPJCDM-OMQSBVIBSA-N 330.468 4.261 30 50 EIEA N#C[C@H](CC(=O)c1ccc(Br)cc1)c1ccc(F)cc1 1397693 LEKWTELAOCTYRX-ZDUSSCGKSA-N 332.172 4.468 30 50 EIEA Cc1ccc(C#N)c(NCc2cccnc2Oc2ccccc2F)n1 67712882 STFDZJUSOMUGHL-UHFFFAOYSA-N 334.354 4.200 30 50 EIEA O=[N+]([O-])c1ccccc1/C=N/N=C1c2ccccc2-c2ccccc21 312102 FEEMILDFBAPGGL-FYJGNVAPSA-N 327.343 4.447 30 50 EIEA O=C(NOC(=O)c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1 450280 SHENUHMCFJXIDX-UHFFFAOYSA-N 344.581 4.149 30 50 EIEA CCSC1=N/C(=C\c2ccccc2Br)C(=O)S1 4755401 YXXZWZPDQTXDOW-YFHOEESVSA-N 328.256 4.173 30 50 EIEA Cc1ccc(C)c(NC(=N/O)/C(=N\O)Nc2cc(C)ccc2C)c1 5074094 DIXQOAULFRIGTH-UHFFFAOYSA-N 326.400 4.020 30 50 EIEA N#Cc1c(Cl)nc(-c2ccncc2)nc1-c1ccc(Cl)cc1 1393401 QRWIMUFMRSENIA-UHFFFAOYSA-N 327.174 4.384 30 50 EIEA COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/Nc2ccccc2)o1 5015363 DCWLXSWXEUAUJR-XDHOZWIPSA-N 337.335 4.309 30 50 EIEA C/C(O)=N/C(=N\c1ccc(C)c(Cl)c1)Nc1nc(C)cc(C)n1 18086844 WBVVVHLZHWDBMI-UHFFFAOYSA-N 331.807 4.131 30 50 EIEA CCc1cc(C)c(C(=O)[C@@H](C#N)c2nc3ccccc3n2C(F)F)o1 177946771 HXJXIVOSFGAKMO-GFCCVEGCSA-N 343.333 4.385 30 50 EIEA O=C(/C=C/c1ccc(OCCCF)cc1)c1ccc([N+](=O)[O-])cc1 4085257 JMQYJKAWEUOBSR-NYYWCZLTSA-N 329.327 4.229 30 50 EIEA C=CCN1C(=O)/C(=C\c2cccc(Cl)c2Cl)SC1=S 12343725 ZTLUHOZCEQTOGK-JXMROGBWSA-N 330.261 4.381 30 50 EIEA CC(=O)Nc1cccc(-c2cc(-c3sccc3C)c(C#N)c(N)n2)c1 71757197 MCBQGYZYAKNQIB-UHFFFAOYSA-N 348.431 4.198 30 50 EIEA C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CCC21OCCO1 118917918 KFDWIKRQOPJCDM-DEPCRRQNSA-N 330.468 4.261 30 50 EIEA CC(C)COc1ccc2cc(B3OC(C)(C)C(C)(C)O3)ccc2c1 169995745 UEDXKTPSWIFJGL-UHFFFAOYSA-N 326.245 4.174 30 50 EIEA in-vitro C#CCCC1(CCC(=O)Nc2ccc3c(c2)CCC2(CCC2)O3)N=N1 952879720 AKZBXBGBTCBIHX-UHFFFAOYSA-N 337.423 4.229 30 50 EIEA N#Cc1ccc(Oc2cc(C(F)(F)F)nc(-c3ccccn3)n2)cc1 1391098 YZUJNNMUOIKPGI-UHFFFAOYSA-N 342.280 4.221 30 50 EIEA C[C@H](C#N)CN(C)C[C@@H]1CCCO[C@H]1c1ccc(C(F)(F)F)cc1 408519004 RHPGKTCFBXZCLL-KMFMINBZSA-N 340.389 4.265 30 50 EIEA Cc1cc(-c2nc(-c3ccccc3)ccc2C#N)cc(F)c1C(=O)O 2325895310 WUMKUKHQMHRPQX-UHFFFAOYSA-N 332.334 4.433 30 50 EIEA COc1ccc(C(=O)/C=C/Nc2cc(C)ccc2Cl)cc1OC 352480 GWXXBTLPZWSTSW-CMDGGOBGSA-N 331.799 4.474 30 50 EIEA C[C@H]1CCc2c(C(=O)[C@@H](C#N)c3nc4ccccc4n3C)csc2C1 122641266 FLDDOXRTOXTIKJ-GXTWGEPZSA-N 349.459 4.250 30 50 EIEA C=C(C)COc1ccccc1NC(=O)[C@@H](c1ccccc1F)N(C)C 952961623 ILBJPXPHVXNHFN-LJQANCHMSA-N 342.414 4.022 30 50 EIEA N#Cc1ccccc1Oc1ccc(NC(=O)/C=C/c2cncs2)cc1 2325748787 OFSZGHFRWOCKDE-MDZDMXLPSA-N 347.399 4.459 30 50 EIEA COc1ccc(C(=O)C[n+]2cccc3c4ccccc4ccc32)cc1 2381394 CDXIWKSWNMMROQ-UHFFFAOYSA-N 328.391 4.172 30 50 EIEA Cn1/c(=N\N=C\c2ccccc2C(F)(F)F)sc2ccccc21 102297749 QDAMZAGNHBVEKW-FWNMTUQUSA-N 335.354 4.193 30 50 EIEA CCn1c(NC(=O)c2oc3ccccc3c2C)nc2cc(C#N)ccc21 131918598 IUCVSWUAHFEYKJ-UHFFFAOYSA-N 344.374 4.235 30 50 EIEA C=CCn1cc(CN[C@H](c2nc3cc(C)ccc3[nH]2)C(C)C)c(C)n1 55341186 TZKLVFPCUACGDK-IBGZPJMESA-N 337.471 4.049 30 50 EIEA N#Cc1cncc(COC(=O)CCCc2ccc3ccccc3c2)c1 2325855231 NSAHKTWDGARSGR-UHFFFAOYSA-N 330.387 4.173 30 50 EIEA CCn1cc(/N=C/c2ccc(C)cc2)c(C(=O)Nc2ccccc2)n1 8783176 SICLCXNAMUIJBF-FYJGNVAPSA-N 332.407 4.214 30 50 EIEA Cn1/c(=N/N=C/c2cccc(Cl)c2Cl)sc2ccccc21 12898337 WVWYWBDVRILKAY-DOSZSBMMSA-N 336.247 4.481 30 50 EIEA Cc1ccc(-c2c(C)sc(NC(=O)c3cc(C)on3)c2C#N)cc1 13327727 ODPBXCTVJBGICN-UHFFFAOYSA-N 337.404 4.452 30 50 EIEA CCOC(=O)[C@@H]1C(=O)C=C(c2ccsc2)C[C@@H]1c1ccc(F)cc1 170623393 OQPOQBPNAIRYFW-AEFFLSMTSA-N 344.407 4.207 30 50 EIEA CC(C)(C)c1ccc(C=NN2CCN(Cc3ccccc3)CC2)cc1 244795753 RMYIUGFSRSMNJR-UHFFFAOYSA-N 335.495 4.136 30 50 EIEA COc1ccc(NC(=O)c2cccc(C#Cc3ccccc3)c2)cc1 437236 DYKZEGAPXYEMOC-UHFFFAOYSA-N 327.383 4.347 30 50 EIEA Fc1ccc(/C=N/N2CCN(Cc3cccc4ccccc34)CC2)cc1 19773307 LOVMKXVPKXHSOC-LFVJCYFKSA-N 347.437 4.131 30 50 EIEA C=CC[C@@H](CC)NC(=O)Nc1ccc(NC(C)=O)cc1C(F)(F)F 253431515 RKDWEBAWOJGZNX-LLVKDONJSA-N 343.349 4.140 30 50 EIEA COc1ccc(-c2c(C#N)c(=O)oc3c2ccc2ccccc23)cc1 253471361 QFIWBVUBKFIDLW-UHFFFAOYSA-N 327.339 4.493 30 50 EIEA C=CCN(Cc1cccc(OC)c1)Cc1c(Cl)nc2sccn12 55099864 IVQFQOTZNFNRSH-UHFFFAOYSA-N 347.871 4.246 30 50 EIEA C=CCn1c(SCC(=O)c2ccccc2)nnc1-c1cccs1 551081 WXBKHOYDZAUSRM-UHFFFAOYSA-N 341.461 4.168 30 50 EIEA CCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2cccc(F)c2)c1 5906932 XIHSTLREXHVABE-YBFXNURJSA-N 342.399 4.028 30 50 EIEA COc1cc(NC2=CC(=O)C[C@H](c3ccc(C)cc3)C2)cc(OC)c1 18121992 FPHMHMMXWSQJPM-MRXNPFEDSA-N 337.419 4.455 30 50 EIEA CC(=O)/C=C(\C)N1N=C(c2ccccc2)C[C@@H]1c1cccc([N+](=O)[O-])c1 4858150 IXLPSBNCHRTJBI-RDPWEWGOSA-N 349.390 4.239 30 50 EIEA C[C@@H](NC(=O)c1cc(C#N)c2c3ccccc3ccn12)c1ccccc1 4542401 OWSWQDITHMJVEV-OAHLLOKOSA-N 339.398 4.455 30 50 EIEA C=CCN(Cc1cccc(Cn2cccn2)c1)Cc1cccc(OC)c1 55342742 KRZVPTFCAHXZGD-UHFFFAOYSA-N 347.462 4.128 30 50 EIEA Cc1ncsc1CCN(C)Cc1ccc(-c2ccccc2C#N)o1 72429957 QVQUFUZXVUFOMT-UHFFFAOYSA-N 337.448 4.258 30 50 EIEA O=C1/C(=C/c2cccc(-c3ccccc3F)c2)CCc2[nH]c(=O)ccc21 222084494 RHWCTSKOIALMEC-DTQAZKPQSA-N 345.373 4.394 30 50 EIEA O=C(OCC#CCSc1nc2ccccc2s1)c1cccs1 2371089 HEIKABMUEAGKLD-UHFFFAOYSA-N 345.470 4.310 30 50 EIEA C[C@@H]1CC(=O)C2=C(C1)Nc1nc3ccccc3n1[C@H]2c1cccs1 9108968 KLSRWGIIRHEFOO-VOJFVSQTSA-N 335.432 4.366 30 50 EIEA CC(C)Oc1cc(B2OC(C)(C)C(C)(C)O2)cc(Cl)c1Cl 170017091 RDQCURAMWCBAOA-UHFFFAOYSA-N 331.048 4.080 30 50 EIEA C=CCOC(=O)c1[nH]c2c(c1C)C(=O)C[C@H](c1ccccc1Cl)C2 2469441 XBPBAFJTJDRHDS-GFCCVEGCSA-N 343.810 4.232 30 50 EIEA CCCCCCCOC(=O)C[C@@H]1c2cc(OC)ccc2N(C=O)[C@@H]1C 64858341 PGYCVSQBTDPQHE-WBVHZDCISA-N 347.455 4.047 30 50 EIEA in-vitro COc1ccc(Oc2ccc(CNc3oc(C)nc3C#N)cc2)cc1 1775975329 HITNOCOTAQZPBJ-UHFFFAOYSA-N 335.363 4.268 30 50 EIEA C=CCOc1cccc(C(=O)Nc2cc(OC)c(Cl)cc2OC)c1 4842977 YNVQREMBBWHGRM-UHFFFAOYSA-N 347.798 4.174 30 50 EIEA Oc1oc(-c2ccccc2)nc1/C=N/Nc1cccc2cccnc12 22780770 RZTQTYUUXBSOPB-CIAFOILYSA-N 330.347 4.041 30 50 EIEA CCN(CC)c1ccc2cc(-c3ccc(C(=O)C#N)cc3)c(=O)oc2c1 100035774 SWWHUDUIQPNVFF-UHFFFAOYSA-N 346.386 4.012 30 50 EIEA CC(NCc1ccc(Cl)c(Cl)c1)=C1C(=O)c2ccccc2C1=O 100589406 TZYSBERFXALHLW-UHFFFAOYSA-N 346.213 4.436 30 50 EIEA CCc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C#N)c3N2)s1 2747886 NWPUUVVZNBQRDQ-ZYHUDNBSSA-N 326.347 4.039 30 50 EIEA CCCCCCCCCCOC(=O)Cn1c(C)[n+](C)c2ccccc21 42682020 CYCOCAHZDMKJFR-UHFFFAOYSA-N 345.507 4.458 30 50 EIEA N#CC1CCN(C(=O)c2ccccc2Cc2ccc(Cl)cc2)CC1 55243638 SBYCYLUGQKEZOR-UHFFFAOYSA-N 338.838 4.307 30 50 EIEA CCC/C(=N\OCC)C1=C(O)C[C@@H]([C@@H]2CCCSC2)CC1=O 100074467 GGWHBJGBERXSLL-CRRCBQERSA-N 325.474 4.113 30 50 EIEA in-vitro C[C@H](C#N)CCCN(Cc1ccccc1)[C@@H]1C[C@H](C)N(C)C[C@@H]1C 245380961 XKAPFDIMCVLRIR-VNYTWHDVSA-N 327.516 4.157 30 50 EIEA C#CCCC1(CCC(=O)N2CCc3ccc(Cl)cc3[C@@H](C)C2)N=N1 952880872 MKLPVYQGKFYEQZ-AWEZNQCLSA-N 343.858 4.184 30 50 EIEA C=C(C)CSc1nc2ccccc2c(=O)n1-c1ccc(OC)cc1 28534 LEVQRAPPBWZKTK-UHFFFAOYSA-N 338.432 4.063 30 50 EIEA Sc1nnc(-c2ccccc2)n1N=Cc1cccc(Cl)c1Cl 239038376 DASZTWDYUPRZPX-UHFFFAOYSA-N 349.246 4.423 30 50 EIEA CC(=O)Oc1ccc(C(=O)Nc2ccc(C3(C#N)CCCC3)cc2)cc1 468023 IKCMFGMONRUGMI-UHFFFAOYSA-N 348.402 4.200 30 50 EIEA C=CCc1cc(C=O)cc(OCC)c1OCc1ccc([N+](=O)[O-])cc1 4526035 RUXIMDRSTWMTPJ-UHFFFAOYSA-N 341.363 4.114 30 50 EIEA Cc1ccc(N2CCN(/N=C\c3cccc(Cl)c3Cl)CC2)cc1 4663750 TVEWUNAZSQUYBC-BKUYFWCQSA-N 348.277 4.458 30 50 EIEA COc1cccc(Nc2cc(C)c(C#N)c3nc4ccccc4n23)c1 1016628 RNWFCZWZPRABEP-UHFFFAOYSA-N 328.375 4.420 30 50 EIEA Cc1nc(N/N=C/c2ccccc2O)c2c3c(sc2n1)CCCC3 3898691 BTWMZCOMEHBGTO-VXLYETTFSA-N 338.436 4.030 30 50 EIEA C/C(=C\C(=O)c1ccc(Br)cc1)Nc1cccc(O)c1 6492572 KDWFAILCPFWSFI-PKNBQFBNSA-N 332.197 4.353 30 50 EIEA C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCCC[C@H]4C)[C@H]3C[C@@H]12 252693508 DLJKJOVMBJSDEP-OETXXJDVSA-N 331.500 4.175 30 50 EIEA biogenic C[C@@H]1C[C@@H](C)[C@H](C(=O)Nc2sc(-c3ccccc3)cc2C#N)O1 332212829 VHZGWENPSZVGTP-XHBSWPGZSA-N 326.421 4.039 30 50 EIEA Cc1cc(C)c(C(=O)/C(=C/c2ccccc2)c2ccccc2)c(=O)[nH]1 4953406 FRXDNORLEIMSIV-XMHGGMMESA-N 329.399 4.415 30 50 EIEA Cc1cnc(C/N=C(/O)[C@]2(C)CC(c3ccccc3Cl)=NO2)s1 328590153 WPAHOMGISRFHSB-INIZCTEOSA-N 349.843 4.145 30 50 EIEA N#Cc1cnn2c(C(F)(F)F)cc(-c3ccc(Cl)s3)nc12 374593 GOHQAFJKZNAJDT-UHFFFAOYSA-N 328.706 4.002 30 50 EIEA CCCCCCCCNC(=O)CC(=O)NCCCCCCCC 100721324 DAAYZRPEBHSDBU-UHFFFAOYSA-N 326.525 4.330 30 50 EIEA N#CC1(c2ccncc2F)CCN(CCc2ccc3occc3c2)CC1 2325807643 JGGIUXMLMYHUKJ-UHFFFAOYSA-N 349.409 4.067 30 50 EIEA Cc1cc(-c2noc(COc3ccc(C#N)cc3)n2)c2ccccc2n1 1429932 ICEQOPHLOWDXCJ-UHFFFAOYSA-N 342.358 4.044 30 50 EIEA CCCCCCCCCCCCCCCC(=O)OC(CO)CO 8022579 BBNYCLAREVXOSG-UHFFFAOYSA-N 330.509 4.364 30 50 EIEA endogenous,in-man CN1CCC[C@H](C/N=C(/O)c2ncoc2C2CC2)[C@H]1c1cccs1 328822550 GGLFSJBXCYKAJX-CJNGLKHVSA-N 345.468 4.001 30 50 EIEA C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1 3048645 FGJJNDRXMLEPIH-UHFFFAOYSA-N 342.247 4.375 30 50 EIEA C=C[C@@H](C/C=C\C)OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F 43762844 NASJXQFMFBTFRH-ARTVWEGUSA-N 328.330 4.155 30 50 EIEA N#Cc1cc(C#N)c(S[C@@H](CCC2CC2)c2ccccc2)nc1N 19772788 IXMJDWHXCICNLY-KRWDZBQOSA-N 334.448 4.431 30 50 EIEA CC(=O)O[C@@H]1CC[C@@H]2[C@@H]3[C@H](CC[C@]12C)[C@H]1CCC(=O)C=C1C[C@H]3C 257356532 IVCRCPJOLWECJU-BKVJCCIOSA-N 330.468 4.306 30 50 EIEA Nc1c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F 2567270 DVKUPHGYOMHVDR-UHFFFAOYSA-N 331.137 4.188 30 50 EIEA in-vitro CCOc1ccc(/C=N/n2c(-c3cccc(C)c3)n[nH]c2=S)cc1 5906390 SWCXFMPIDNXEOQ-XDHOZWIPSA-N 338.436 4.197 30 50 EIEA CC(/C=N/n1c(S)nnc1-c1ccccc1Cl)=C\c1ccco1 5909296 JXGVHZUGRNDKQD-SLCIPMMZSA-N 344.827 4.418 30 50 EIEA CC(Nc1cc(C)nc2ccccc12)=C1C(=O)c2ccccc2C1=O 2543582 NJTFAZMPPDVEDN-UHFFFAOYSA-N 328.371 4.308 30 50 EIEA C=CCS[C@@H](C)C(=O)Nc1ccc(NC(=O)c2coc(C)c2)cc1 55270623 MLQQAHRDYXPWPM-ZDUSSCGKSA-N 344.436 4.087 30 50 EIEA N#Cc1c([C@H]2CCOC2)cc(-c2ccc(Cl)cc2Cl)nc1N 71759512 OWPBAZUERWZKTA-VIFPVBQESA-N 334.206 4.013 30 50 EIEA Fc1ccccc1-c1n[nH]c(=S)n1/N=C/c1ccc(Cl)cc1 5998618 JLCHEWZWKAZHGQ-GIJQJNRQSA-N 332.791 4.282 30 50 EIEA Cc1cc(C)n(-c2ccc(N=C(O)[C@H]3CCC(=O)[C@@H](C)C3)cc2F)n1 328948611 KRCRZBVHJLWERP-FZMZJTMJSA-N 343.402 4.222 30 50 EIEA Cn1cc(N=C(O)N2CCC3(CCCCC3)C2)c(-c2ccccc2)n1 329549281 PBKAKXRWQXCCQU-UHFFFAOYSA-N 338.455 4.289 30 50 EIEA C=CCc1cc(C=O)cc(OC)c1OCCCOc1ccc(C)cc1 2866749 QFWBVBRCYYPMCQ-UHFFFAOYSA-N 340.419 4.393 30 50 EIEA CC(=O)N1C[C@H](CCC(O)=Nc2cccc(O)c2F)c2ccccc21 328587869 CXMZVVAZWPVILS-ZDUSSCGKSA-N 342.370 4.050 30 50 EIEA N#Cc1nc(COc2cccc(Cl)c2)oc1N1CCCCCC1 108568 UYJCRCRDSVIYIZ-UHFFFAOYSA-N 331.803 4.159 30 50 EIEA Cc1noc(-c2ccccc2)c1NC(=O)CSc1ccc(C#N)cc1 122643892 HBLMZEUEJHYIRV-UHFFFAOYSA-N 349.415 4.253 30 50 EIEA O/C(CCc1ccnc2ccccc12)=N/[C@@H]1[C@@H]2CCO[C@H]2C12CCC2 328674598 JZFJQQLLWQXPKF-PWIZWCRZSA-N 336.435 4.082 30 50 EIEA COc1ccc2c(c1)CCC[C@H]2CC(O)=Nc1nc(C)cc(C)n1 329192773 SEVQMEJSTZAQJY-HNNXBMFYSA-N 325.412 4.200 30 50 EIEA O=C1C[C@@H](c2ccccc2)CC(Nc2ccccc2C(=O)O)=C1Cl 5224642 DUDBSNUOWCTOLM-ZDUSSCGKSA-N 341.794 4.394 30 50 EIEA CCC(C)(C)C1CCC2(CC1)C[C@@H]2/C(O)=N/[C@H]1CCC(O)=NC1=O 329200636 WIGMZWGWXJVOTF-SGJMOYSZSA-N 334.460 4.221 30 50 EIEA N#Cc1ccccc1-c1cccc(C(=O)NCCCC[C@@H]2CCCO2)c1 426372426 XEJKLKNNVSKIPN-HXUWFJFHSA-N 348.446 4.304 30 50 EIEA CN(C)c1nc(-c2ccccc2)nc(-c2ccc(Cl)cc2)c1C#N 1393383 AZOPECUUMRZTJY-UHFFFAOYSA-N 334.810 4.402 30 50 EIEA Cc1ccc([C@H](C)NC(=O)C(F)(F)C(F)(F)C(F)(F)F)c(C)c1 2763329 LQAMUWXYBRIOFC-VIFPVBQESA-N 345.258 4.314 30 50 EIEA N#Cc1c([C@H]2CCOC2)cc(-c2cc(Cl)ccc2Cl)nc1N 71745605 UTIOMUNNUWKRJX-VIFPVBQESA-N 334.206 4.013 30 50 EIEA Cc1cc(C)n([C@@H]2CCN(Cc3ccc(-c4ccccc4C#N)o3)C2)n1 72147440 TWIIDOHPLYTUOX-GOSISDBHSA-N 346.434 4.079 30 50 EIEA Cc1ccc(N(C)Cc2cn(C)nc2-c2ccc(C#N)cc2)c(C)c1 170593520 DMWFSASJJHLQET-UHFFFAOYSA-N 330.435 4.212 30 50 EIEA N#C[C@H](C(=O)[C@H]1C[C@H]1c1ccc(Cl)c(Cl)c1)c1ccccn1 230197898 MZANEIGGLAHDEH-AVGNSLFASA-N 331.202 4.368 30 50 EIEA CCn1nc(C)c(/C(O)=N/[C@H](C)c2nc(C(C)(C)C)cs2)c1C 330665430 ZQJTWDFJAZSERY-LLVKDONJSA-N 334.489 4.340 30 50 EIEA CC1(C)[C@@H]2CC[C@@]1(C)C(=O)[C@H]2C(=O)C(F)(F)C(F)(F)C(F)(F)F 100072063 PEWOESYEGLBLNR-BUYFANAVSA-N 348.258 4.030 30 50 EIEA Fc1ccc(CN(CC#Cc2ccccc2)CCc2ccccn2)cc1 170611948 RSVDHUNJGBXIPZ-UHFFFAOYSA-N 344.433 4.317 30 50 EIEA COc1ccc(/C=N/c2ccccc2C(=O)Nc2nccs2)cc1 2801398 WKULHYSUBMDHEC-UDWIEESQSA-N 337.404 4.155 30 50 EIEA COc1ccc(/C=C/C(=O)C2CC2)cc1Cn1nc(C)c(Cl)c1C 2802418 ZOCOBAYQLRWSFK-XBXARRHUSA-N 344.842 4.203 30 50 EIEA CC[C@@]1(c2ccc(-c3ccccc3)cc2)O[C@@H](OC(C)=O)C=CC1=O 71769376 GTAHYLWVBMXNLQ-RTWAWAEBSA-N 336.387 4.004 30 50 EIEA CC(C)(C)OC(=O)N1[C@H]2CC/C(=C/B3OC(C)(C)C(C)(C)O3)[C@H]1CC2 1875390075 RUPLRPLPGCCRBH-HWPRQXRUSA-N 349.280 4.106 30 50 EIEA CCc1c(C)sc(NC(=O)c2cc(-c3ccccc3)on2)c1C#N 2863636 VYZBZSMLLKTOTH-UHFFFAOYSA-N 337.404 4.398 30 50 EIEA C=C(C)[C@@H]1CC=C(CN2CCN(c3cccc(OC)c3)CC2)CC1 4007653 XOLJCLZBDJQLRN-LJQANCHMSA-N 326.484 4.120 30 50 EIEA C=CCC(=O)N1CCC[C@H](CCc2ccccc2C(F)(F)F)C1 11997647 NHIPRRLWXYOAPU-CQSZACIVSA-N 325.374 4.453 30 50 EIEA CCOC(=O)[C@H]1C(=O)C=C(c2ccsc2)C[C@H]1c1ccsc1 170618107 CNKJAIIDFUIMKZ-GOEBONIOSA-N 332.446 4.129 30 50 EIEA Cc1ccccc1[C@@H]1C[C@H]1C(=O)N[C@@](C)(C#N)CCc1ccccc1 247052481 QUPCFYNGYAWEJJ-TUNNFDKTSA-N 332.447 4.130 30 50 EIEA CC(C)(C)c1ccc(-c2nnc(S)n2N=Cc2ccco2)cc1 239121072 JGFIKWYPJYBTHS-UHFFFAOYSA-N 326.425 4.007 30 50 EIEA COc1ccccc1/C=C/c1nc(C#N)c(NCc2ccccc2)o1 4851948 GUOXOKUUNZYKBZ-VAWYXSNFSA-N 331.375 4.337 30 50 EIEA CC1(C)OB(c2cc3cccc(C(F)(F)F)c3s2)OC1(C)C 169969464 PHUYJDSKUBHVDQ-UHFFFAOYSA-N 328.164 4.219 30 50 EIEA CC1(C)CC(=NO)c2cc(-c3ccc(Br)cc3)nnc2C1 252463562 CRMVHQRGFBTZLL-UHFFFAOYSA-N 346.228 4.057 30 50 EIEA Cc1ccccc1[C@@H]1CC(=O)NC2=C1C(=O)C[C@@H](c1cccs1)C2 6819550 VCDKESGYAWSRIZ-ZFWWWQNUSA-N 337.444 4.061 30 50 EIEA CCC[C@@H]1CCc2c(sc(NC(=O)c3cc(C)on3)c2C#N)C1 13327325 HVFPBGYSRJLTRY-LLVKDONJSA-N 329.425 4.074 30 50 EIEA CCOC(=O)c1ccc(N/C=C2\Sc3ccccc3C2=O)cc1 101336257 JMILRGIAPJBAOB-WJDWOHSUSA-N 325.389 4.105 30 50 EIEA CC1CCN(c2oc([C@H]3C[C@H]3c3ccc(F)cc3)nc2C#N)CC1 1775977161 WSNRBUYVXGJFEF-HOTGVXAUSA-N 325.387 4.193 30 50 EIEA O=C(ON=C(c1ccccc1)c1ccccc1)c1ccc([N+](=O)[O-])cc1 71769573 DTAMQYQLSYRJMG-UHFFFAOYSA-N 346.342 4.204 30 50 EIEA N#Cc1ccc(C(=O)Nc2ccc(N3CCCC3)c(Cl)c2)c(F)c1 4842491 VRPXXYRCGPOMQS-UHFFFAOYSA-N 343.789 4.203 30 50 EIEA N#Cc1c(N)nc2c(c1-c1cccc(Br)c1)CCCCC2 19731017 WNSMCPCHSATKNR-UHFFFAOYSA-N 342.240 4.234 30 50 EIEA COc1ccccc1/C=C/C=C/C(=O)c1cc2ccccc2oc1=O 390834953 VUAYGQZLPUXQRC-VNQMDCGWSA-N 332.355 4.254 30 50 EIEA C#CCCC1(CCC(=O)Nc2nn([C@H](C)c3ccccc3)cc2C)N=N1 1875382238 VQXOQOBBXCCLDE-MRXNPFEDSA-N 349.438 4.095 30 50 EIEA Cc1cccc(C[C@@H]2S/C(=N/c3ccc(Cl)cc3)NC2=O)c1 13477826 GEPFNCBPCOOYMU-HNNXBMFYSA-N 330.840 4.110 30 50 EIEA O=C(/C=C\c1ccc(/C=C/C(=O)c2cccnc2)cc1)c1cccnc1 25692080 QOLCJAWUMGMPQJ-DSOJMZEYSA-N 340.382 4.269 30 50 EIEA N#Cc1c(-c2ccc([C@@H]3CCCCO3)o2)cc(-c2ccco2)nc1N 67834436 QYACYNOGJJFGMU-KRWDZBQOSA-N 335.363 4.297 30 50 EIEA CCOC(=O)[C@H]1C(=O)C=C(c2ccsc2)C[C@@H]1c1ccccc1F 170615204 QRHFCBVTXGJERR-CRAIPNDOSA-N 344.407 4.207 30 50 EIEA CC1(C)C[C@@]2(C[C@@H]2/C(O)=N/CC[C@H]2CCCO2)c2ccccc2O1 328605061 MDTUAWUBMFVVMY-KKVAFCGZSA-N 329.440 4.031 30 50 EIEA N#Cc1ccc([C@H]2C[C@H](NC(=O)NCCCCc3ccccc3)C2)cc1 2325866713 XGMUQKGZIMEXDF-MEMLXQNLSA-N 347.462 4.126 30 50 EIEA C=CCOc1c(CNc2ccc(NC(C)=O)cc2)cccc1OCC 2861587 SYPBFYKJTKKFBU-UHFFFAOYSA-N 340.423 4.221 30 50 EIEA Fc1ccccc1/C=N/n1c(-c2cccc(Cl)c2)n[nH]c1=S 5998095 WTLZHZYPJOIUFF-GIJQJNRQSA-N 332.791 4.282 30 50 EIEA C=CCC(=O)N1CCC[C@@H](C(=O)c2ccc(Oc3ccccc3)cc2)C1 15072984 BXFGSDYHBMUSNF-GOSISDBHSA-N 349.430 4.476 30 50 EIEA CN1CCC(C)(C(=O)Nc2ccc(Oc3ccc(C#N)cc3)cc2)CC1 1875283189 IZMYWJUUKPLDNU-UHFFFAOYSA-N 349.434 4.021 30 50 EIEA Cc1nc(-c2ccccc2)nc(N/N=C/c2ccccc2[N+](=O)[O-])c1C 4947153 MNPBCAWCIDLDPT-UDWIEESQSA-N 347.378 4.115 30 50 EIEA C=CCn1c(SCc2ccc(Cl)cc2)nnc1-c1cccnc1 6731384 YHWSWNMKECQDQO-UHFFFAOYSA-N 342.855 4.472 30 50 EIEA Cc1ccccc1CN(Cc1cc(C#CCO)cs1)CC(C)C 55053910 ISFSBDLTNKRQDF-UHFFFAOYSA-N 327.493 4.059 30 50 EIEA Cc1ccc(-c2cn[nH]c2[C@H]2CCCN(c3cccc(C#N)n3)C2)cc1 67542120 NFUATLKSUTZFLY-KRWDZBQOSA-N 343.434 4.036 30 50 EIEA C[C@H](C#N)CCCN(Cc1ccccc1)[C@@H]1C[C@@H](C)N(C)C[C@H]1C 245380960 XKAPFDIMCVLRIR-QEUVDIPISA-N 327.516 4.157 30 50 EIEA CC1(C)CC(=O)C(=CNc2ncc(C(F)(F)F)cc2Cl)C(=O)C1 83798 DZTSSJKHLIDAEV-UHFFFAOYSA-N 346.736 4.008 30 50 EIEA CCCCCCCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C 8036005 FUJLYHJROOYKRA-QGZVFWFLSA-O 344.516 4.000 30 50 EIEA endogenous,in-man Oc1ccc(/C=N/c2ccc(OC3CCCC3)c(F)c2)c(O)c1O 132402156 SQSJHFPQJNICRY-KEBDBYFISA-N 331.343 4.015 30 50 EIEA N#Cc1c2c(c(N3CCCCC3)n3c1nc1ccccc13)CCCC2 85692 OFPXZUWTICLNFW-UHFFFAOYSA-N 330.435 4.228 30 50 EIEA CCC[C@H]1CCc2c(sc(NC(=O)c3cccnc3)c2C#N)C1 1053427 UXDNCOJDPCRQCA-LBPRGKRZSA-N 325.437 4.172 30 50 EIEA N#Cc1cnn2c1N[C@@H](c1ccc(Cl)cc1)C[C@H]2C(F)(F)F 2766756 SJWMEWOSPZLVKL-NEPJUHHUSA-N 326.709 4.068 30 50 EIEA O=[N+]([O-])c1cc(C=Nc2ccc(Cl)cn2)c(O)c2ccccc12 252677851 AADMFEGMSUFSSY-UHFFFAOYSA-N 327.727 4.253 30 50 EIEA CC1(C)CC(=O)C2=C(C1)NC(=O)C[C@@H]2c1ccc(Cl)c(Cl)c1 4488856 PRCGEWJABNMPBL-SNVBAGLBSA-N 338.234 4.240 30 50 EIEA COc1ccc(C)cc1/N=N/c1ccc(O)c2nc(/C=N/O)ccc12 4989820 QBCDFYGUILUEAI-BQXUQRCCSA-N 336.351 4.481 30 50 EIEA CC(C)(C)c1ccc(-c2nnc(S)n2/N=C/c2ccco2)cc1 6781574 JGFIKWYPJYBTHS-WOJGMQOQSA-N 326.425 4.007 30 50 EIEA CSc1ccc(C(=O)[C@@H]2CCCN(CC#Cc3ccccc3)C2)cc1 55225699 ARYIHUKPMACABP-HXUWFJFHSA-N 349.499 4.355 30 50 EIEA CCc1ccccc1OCc1ccccc1B1OC(C)(C)C(C)(C)O1 303247539 WHXKCWJSGXSQFT-UHFFFAOYSA-N 338.256 4.127 30 50 EIEA N#Cc1nc(-c2ccccc2Cl)oc1NCCOc1ccccc1 1857800878 YWPVRMPMMDMNHL-UHFFFAOYSA-N 339.782 4.358 30 50 EIEA O=C1Nc2ccccc2/C1=N\Nc1c(Cl)cc(Cl)cc1Cl 4092615 SKEAPXUOALFCCA-UHFFFAOYSA-N 340.597 4.415 30 50 EIEA O=C1CCCC2=C1[C@@H](c1ccccc1)[C@@H]1C(=O)c3ccccc3C1=N2 4681467 CJFWICNRVVUMQB-QUCCMNQESA-N 327.383 4.093 30 50 EIEA Sc1nnc(-c2ccccc2Cl)n1/N=C/c1ccc(Cl)cc1 6192637 AHXNCPMMRKGNTM-GIJQJNRQSA-N 349.246 4.423 30 50 EIEA C=CC[C@H]1C=C(C)C[C@H](CC=C)N1Cc1cc(C#CCO)cs1 55198455 DZYRKLGEFALYTB-OALUTQOASA-N 327.493 4.133 30 50 EIEA N#Cc1ccc([C@@H]2CC(=O)Nc3c(-c4ccc(F)cc4)nsc32)cc1 65362082 IOHOTMPQLQFJPV-HNNXBMFYSA-N 349.390 4.295 30 50 EIEA N#Cc1ccc(-c2nccn2CC[C@@H]2CCCN3CCCC[C@H]23)cc1 1857674515 LRLMDZHGDIUMAC-AZUAARDMSA-N 334.467 4.076 30 50 EIEA COc1ccccc1/C=C/C(=O)c1ccc(NC(=O)c2ccco2)cc1 4832660 QOGZJDVAJDLGKQ-JLHYYAGUSA-N 347.370 4.437 30 50 EIEA Cc1nn(C)c(C)c1/C(O)=N/[C@H](COc1ccccc1)c1ccccc1 328589528 NURRGCPARHVOGM-LJQANCHMSA-N 349.434 4.162 30 50 EIEA CCCCC[C@@H](O)/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)O 13516012 MYHXHCUNDDAEOZ-USRHFZIESA-N 334.456 4.056 30 50 EIEA in-vitro O=[N+]([O-])c1ccc(O)c(/N=C/c2cc(Cl)cc(Cl)c2O)c1 86040943 LSPGIZYBWAWNPY-OMCISZLKSA-N 327.123 4.063 30 50 EIEA FC(F)C(F)(F)OCC(F)(F)C(F)(F)C(F)(F)C(F)F 95671190 ZNBGTBKGFZMWKR-UHFFFAOYSA-N 332.084 4.032 30 50 EIEA in-vitro CCN(C(=O)c1cc(N=C(O)[C@@H](C)COC)ccc1Cl)C(C)C 328596356 IRYDACXTRPMRTF-LBPRGKRZSA-N 340.851 4.081 30 50 EIEA C=CCc1cccc2cc(C(=O)Nc3ccccc3Cl)c(=O)oc12 61867 KHNVEYOBSQJBLH-UHFFFAOYSA-N 339.778 4.427 30 50 EIEA N#CCCN(CCC#N)C(=O)[C@@H](Sc1ccccc1)c1ccccc1 2858241 WPQNJFDGIPCTGD-IBGZPJMESA-N 349.459 4.176 30 50 EIEA Cc1ccccc1[C@@H]1CC(=O)NC2=C1C(=O)C[C@@H](c1ccc(F)cc1)C2 4914627 YBQTUUQRSYFIFD-YJBOKZPZSA-N 349.405 4.138 30 50 EIEA O=C(/C=C\Nc1ccc(Br)cn1)c1ccc(Cl)cc1 4981983 NTYVBYRXRZBYBZ-FPLPWBNLSA-N 337.604 4.306 30 50 EIEA COc1ccc(/C=N/Nc2nc3ccccc3[nH]2)c2c(OC)cccc12 5400719 JJWSDOVNHOPDRC-CIAFOILYSA-N 346.390 4.179 30 50 EIEA CCCC/C(=C/B1OC(C)(C)C(C)(C)O1)B1OC(C)(C)C(C)(C)O1 169807864 SACOFNGKSPZAFQ-YPKPFQOOSA-N 336.090 4.366 30 50 EIEA N#C[C@@H]1CCC[C@H](Nc2ccc(Cc3nnc4n3CCCCC4)cc2)C1 193294294 HDLXAUZJGRIGNZ-MJGOQNOKSA-N 349.482 4.090 30 50 EIEA N#CC1(Nc2cccc(Cl)c2)CCN(Cc2ccccc2)CC1 394294 RSJDUDFFVNFZPH-UHFFFAOYSA-N 325.843 4.310 30 50 EIEA Clc1ccc(N2CCN(/N=C/C=C/c3ccccc3)CC2)cc1 1740186 RZNXTOSMGNXEAS-HJETYCPDSA-N 325.843 4.161 30 50 EIEA Cc1ccc(NC(=O)CSc2oc(-c3ccccc3)nc2C#N)cc1 170623831 CNNUDNDIJCYVID-UHFFFAOYSA-N 349.415 4.253 30 50 EIEA CC1CCN(c2oc([C@@H]3C[C@H]3c3cccc(F)c3)nc2C#N)CC1 1775975936 MHCWVZOSZLRDOS-JKSUJKDBSA-N 325.387 4.193 30 50 EIEA C=CCc1ccc(OCCCCn2nnc3ccccc32)c(OC)c1 4838233 VNWQXNPKUCTFKY-UHFFFAOYSA-N 337.423 4.028 30 50 EIEA C=CCC(=O)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccc(F)cc1 20204090 JDQQEZNSNXRHFG-OAQYLSRUSA-N 334.394 4.357 30 50 EIEA C=C(C)CN(CC)C(=O)Nc1ccc(C)c(NC(=O)C(C)(C)C)c1 111781160 MGEJJWCFSZUOLF-UHFFFAOYSA-N 331.460 4.410 30 50 EIEA N#Cc1cc2c(nc1NC(=O)c1cc3c(s1)CCCC3)CCCC2 121893406 RUTFSNQFYDNXOY-UHFFFAOYSA-N 337.448 4.025 30 50 EIEA C=CCOc1ccc(C(=O)Nc2cccc(NC(=O)C(C)C)c2)cc1 9231751 CCCGNEHVOUHBTI-UHFFFAOYSA-N 338.407 4.098 30 50 EIEA CCCCC/C=C/C=C1/C(=O)C[C@H](O)[C@H]1C/C=C\CCCC(=O)O 34042563 QUGBPWLPAUHDTI-DRGDGMNSSA-N 334.456 4.200 30 50 EIEA in-vitro C[C@@H](CCC#N)Sc1nnc(-c2ccncc2)n1Cc1ccccc1 252485780 HEARBJJOQWDSPA-HNNXBMFYSA-N 349.463 4.173 30 50 EIEA N#Cc1c(N=C(O)CCN2CCC=C(F)C2)sc2c1CCCCC2 329284470 LNFUQOZTNCGRQG-UHFFFAOYSA-N 347.459 4.426 30 50 EIEA CCOC(=O)c1ccc(/N=C/c2ccc(Br)cc2)cc1 61350 GHJZIZKKDBCAKV-WOJGMQOQSA-N 332.197 4.376 30 50 EIEA CC(/C=N/N1CCN(Cc2ccc(Cl)cc2)CC1)=C\c1ccco1 19833933 GJPFICIJFKKMPE-PDHZICCSSA-N 343.858 4.140 30 50 EIEA COCc1ccccc1C(=O)N[C@H](C#N)c1cccc(Cl)c1Cl 157993672 IVASUFANOCCEKG-OAHLLOKOSA-N 349.217 4.134 30 50 EIEA Cc1cc2nc(N[C@H](C)c3cccc(C#N)c3)c3ccccc3n2n1 743459657 KNMGHFUSDPBQCM-CQSZACIVSA-N 327.391 4.236 30 50 EIEA N#Cc1ccc(N[C@@H]2C[C@@H](C(F)(F)F)C[C@@H](C(F)(F)F)C2)nc1 241316899 LVWXWNONZRZBPW-URLYPYJESA-N 337.267 4.275 30 50 EIEA C[C@H](C#N)CCCN(Cc1ccccc1)[C@@H]1C[C@H](C)N(C)C[C@H]1C 245380962 XKAPFDIMCVLRIR-YOUFYPILSA-N 327.516 4.157 30 50 EIEA Fc1c(F)c(F)c(N/N=C/c2c[nH]c3ccccc23)c(F)c1F 4016370 FXSDVFLZSBJOQD-GEVRCRHISA-N 325.240 4.309 30 50 EIEA C=CCOc1ccc(/C=C2\SC(=S)N(CC(C)C)C2=O)cc1 2674204 RFDKOGXAJBAMJH-GDNBJRDFSA-N 333.478 4.109 30 50 EIEA Cc1nc(-c2ccccc2)nc(N/N=C/c2ccc(N(C)C)cc2)c1C 4595681 DEMFXMJDNUDFQB-HYARGMPZSA-N 345.450 4.272 30 50 EIEA Cc1ccc(-c2nn(CCC#N)cc2C(=O)Oc2ccccc2)cc1C 5068664 PHXIROMENJZVLW-UHFFFAOYSA-N 345.402 4.300 30 50 EIEA N#Cc1cnn2c1N[C@@H](c1ccc(Cl)s1)C[C@@H]2C(F)(F)F 2752149 BHCQXQHFDSPOJU-VXNVDRBHSA-N 332.738 4.130 30 50 EIEA Cc1cc(C#N)ccc1Oc1ccc(OC[C@H]2C[N@@]2CC2CC2)cc1 1875382181 TZQOYKFBVQDBGJ-WZONZLPQSA-N 334.419 4.132 30 50 EIEA CCn1c(C)c(C(=O)CSc2ncccc2C#N)c2ccccc21 10007794 OOSPXCBXWUYNQN-UHFFFAOYSA-N 335.432 4.211 30 50 EIEA C#CCn1c(COc2ccc(/C=C\C)cc2OC)nc2ccccc21 12343386 GTCVZWWYVUFYMB-YWEYNIOJSA-N 332.403 4.290 30 50 EIEA CCCCC[C@](C)(O)/C=C/[C@H]1C=CC(=O)[C@H]1C/C=C\CCCC(=O)O 43772001 UEBXYYKXJUBAJX-NQAPHPBLSA-N 348.483 4.446 30 50 EIEA in-vitro C=C1C[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@@]2(C)[C@]1(O)C(C)=O 253536105 CAHSRYQWSFJFGS-SNMGDHFUSA-N 342.479 4.005 30 50 EIEA N#Cc1c(NC(=O)c2cc(-c3cccs3)on2)sc2c1CCC2 2497901 OKKRDEHOTCBPCT-UHFFFAOYSA-N 341.417 4.077 30 50 EIEA Cn1c(SCc2ccccc2C#N)nnc1-c1c[nH]c2ccccc12 2881687 ODNWJHRNOQCMEE-UHFFFAOYSA-N 345.431 4.127 30 50 EIEA C=CCNC(=O)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1 2961639 WIDPOHRLLYCPBJ-UHFFFAOYSA-N 348.490 4.057 30 50 EIEA C[C@H]1CCc2c(C(=O)[C@@H](C#N)c3cnc4ccccc4n3)csc2C1 190910867 RXNRQRXPOLYATD-JSGCOSHPSA-N 347.443 4.306 30 50 EIEA Cc1ccc(C(=O)[C@H](C#N)C(=O)[C@H]2CCC[C@@H](C(F)(F)F)C2)s1 229329363 WNJJXXJIXNFSPQ-QJPTWQEYSA-N 343.370 4.317 30 50 EIEA C=CC[C@@H](CC)NC(=O)Nc1ccc(NC(=O)c2ccco2)c(C)c1 241930369 UIABHONPVBYKNP-CQSZACIVSA-N 341.411 4.317 30 50 EIEA COc1ccc(CC(=O)O[C@H](C(O)=Nc2ccccc2)C(C)C)cc1 328590560 WBVHIFADWSDWNW-IBGZPJMESA-N 341.407 4.094 30 50 EIEA Cc1ccc(N=C(O)C/N=C(/O)c2ccc(F)c(C#N)c2)c(Cl)c1 330031784 DDTWWEQCCFNSDW-UHFFFAOYSA-N 345.761 4.252 30 50 EIEA Cc1ccc(N2CCN(/N=C\c3ccc(C(C)(C)C)cc3)CC2)cc1 5009171 YMVYNCROCCQKOP-QJOMJCCJSA-N 335.495 4.449 30 50 EIEA COC(=O)c1sccc1/N=C/NNc1ccc(Cl)cc1Cl 6640299 GBZFMCGEFGPUNC-UHFFFAOYSA-N 344.223 4.118 30 50 EIEA N#C[C@H](C(=O)[C@@H]1C[C@H]1c1cccc(Cl)c1)c1nc2ccccc2o1 230096727 RDYACYAYNMMUCK-RRFJBIMHSA-N 336.778 4.461 30 50 EIEA CC[C@H](OC(=O)Cc1ccc(Cl)cc1)/C(O)=N/Cc1ccccc1 328592495 YVLCNDSMGOMWJN-KRWDZBQOSA-N 345.826 4.361 30 50 EIEA N#C[C@@H](CC(=O)c1ccc(Br)cc1)c1ccc(F)cc1 1397694 LEKWTELAOCTYRX-CYBMUJFWSA-N 332.172 4.468 30 50 EIEA C/C(=N\Nc1nnc(Cl)c2ccccc12)c1ccc([N+](=O)[O-])cc1 4812459 GKXRTVIPCADKKD-VCHYOVAHSA-N 341.758 4.028 30 50 EIEA Cc1ccc(C2=NO[C@@H](C/N=C(/O)c3c(F)cccc3Cl)C2)cc1 328586303 WBRLYBBSXZJSGY-CYBMUJFWSA-N 346.789 4.285 30 50 EIEA O/C(=N/[C@@H]1COc2c1ccc(Cl)c2Cl)c1ncoc1C1CC1 328854856 CNEBBGNQDLTNQK-SNVBAGLBSA-N 339.178 4.297 30 50 EIEA COc1ccc([C@@H](N/C(C)=C2/C(=O)C[C@H]3[C@@H]2C3(C)C)C2CC2)cc1 1848443242 KJGQFKVXAHSAKD-JADUWODRSA-N 325.452 4.255 30 50 EIEA O=C(O)CCCCCCCCC1=C(O)C(=O)c2ccccc2C1=O 18158191 KPVQUBVSFWCUSE-UHFFFAOYSA-N 330.380 4.083 30 50 EIEA N#CCCn1cc(C=Cc2ccncn2)c(-c2ccc(Cl)cc2)n1 1857530426 MEZRSAJKOJKZOO-UHFFFAOYSA-N 335.798 4.078 30 50 EIEA N#Cc1cccc(CN(C=O)[C@H]2CC3(CCCC3)Oc3ccccc32)c1 2325806307 FFVYSBSVERZQNC-FQEVSTJZSA-N 346.430 4.353 30 50 EIEA C=C(C)COc1ccccc1CNCc1ccccc1-n1ccnc1C 55568691 MGZMEXKNMBLJRZ-UHFFFAOYSA-N 347.462 4.425 30 50 EIEA C=C(C)COc1ccc(NC(=O)N2CCCC[C@H]2CCOC)cc1 96139023 VRAYQHSKUCKJNX-KRWDZBQOSA-N 332.444 4.064 30 50 EIEA Sc1nnc(-c2ccc(Cl)cc2)n1N=Cc1cccc(Cl)c1 239203410 SIIWVQBOZMCUKO-UHFFFAOYSA-N 349.246 4.423 30 50 EIEA Cn1ccc2cc(-c3cccc(C(=O)N4CCC[C@H](C#N)C4)c3)ccc21 426635312 IZXCBQIRGGUCNB-MRXNPFEDSA-N 343.430 4.221 30 50 EIEA N#Cc1nc([C@H]2C[C@H]2c2cccc(F)c2)oc1N1Cc2ccccc2C1 1857798840 CUHJEEORJFLGFI-ROUUACIJSA-N 345.377 4.477 30 50 EIEA C/C(=N\OC(=O)C(c1ccccc1)c1ccccc1)c1cccnc1 5725422 ADSKEFQWDVBKRY-XQNSMLJCSA-N 330.387 4.181 30 50 EIEA CCCCCOc1ccc([C@H]2Nc3ccccc3C(=O)N2O)cc1 13161704 VDXDMGVYYKZDHV-SFHVURJKSA-N 326.396 4.211 30 50 EIEA Cc1oc(-c2cccc(C(F)(F)F)c2)nc1CN1CCC[C@H](C#N)C1 67843391 CEJPRZBKEJHBBW-CYBMUJFWSA-N 349.356 4.404 30 50 EIEA CCC1(CC)C[C@H]1CNC(=O)N1CCC(C#N)(c2ccccc2)CC1 534587783 JILBUMDBXJFDTH-SFHVURJKSA-N 339.483 4.080 30 50 EIEA C#CCCC1(CCC(=O)Nc2cc(-c3nc(C)co3)ccc2C)N=N1 1875382372 ZBXVUJBMVIZVHH-UHFFFAOYSA-N 336.395 4.253 30 50 EIEA CC(C)COc1ccc(C/N=C(/S)NCc2ccccc2)cc1 8829927 XGMZBBCHNFWWKG-UHFFFAOYSA-N 328.481 4.297 30 50 EIEA C#CCCC1(CCC(=O)N2CCC[C@]3(CCCc4ccccc43)C2)N=N1 952882261 SVAXIYJNOBSWRC-OAQYLSRUSA-N 349.478 4.239 30 50 EIEA CN(C)/C=C/c1snc(SCc2ccc(Cl)cc2)c1C#N 52525245 UJGLTOFNMKWOCK-BQYQJAHWSA-N 335.885 4.493 30 50 EIEA COc1ccc([C@@H]2C[C@@H]3CC[C@H](C2)N3Cc2cc(C#N)n(C)c2C)cc1 102261836 HFBWJUSJYJTGFB-FNLKRUPLSA-N 349.478 4.124 30 50 EIEA C[C@@H](/N=C(/O)N1CCC(c2cnc[nH]2)CC1)c1cccc2ccccc12 328587699 FLCAEJSISQNYSH-OAHLLOKOSA-N 348.450 4.418 30 50 EIEA COc1ccccc1N/C=C/C(=O)c1ccc(Br)cc1 436389 PCLCFNLWYZLRDY-ZHACJKMWSA-N 332.197 4.266 30 50 EIEA N#Cc1c(C(F)(F)F)cc(-c2ccc(Br)cc2)nc1O 2568826 UBDNMEINEIKIDK-UHFFFAOYSA-N 343.102 4.107 30 50 EIEA N#Cc1cnn2c1N[C@H](c1ccc(Cl)s1)C[C@@H]2C(F)(F)F 2752150 BHCQXQHFDSPOJU-IONNQARKSA-N 332.738 4.130 30 50 EIEA C=CCc1ccc(OCCOc2ccc(Cl)cc2C=O)c(OC)c1 2875709 JQOLXQAIBFMGQA-UHFFFAOYSA-N 346.810 4.347 30 50 EIEA C/C(=N\N1CCN(Cc2ccc(C)cc2)CC1)c1ccccc1Cl 23674817 DGHBYWFUZOBFRN-OQKWZONESA-N 341.886 4.190 30 50 EIEA O=C(/C=C/c1ccccn1)c1ccc(C(=O)/C=C/c2ccccn2)cc1 4007398 DZMILOAZQVYDST-PHEQNACWSA-N 340.382 4.269 30 50 EIEA CC[C@H](C)Oc1ccccc1[C@H]1CC(=O)NC2=C1C(=O)CC(C)(C)C2 4916434 OCIYDOVPQKMEKK-DZGCQCFKSA-N 341.451 4.111 30 50 EIEA CC1(C)OB(c2ccc(C(F)(F)CC(F)(F)F)cc2)OC1(C)C 1775956797 XECFQEKZPWVWAM-UHFFFAOYSA-N 336.109 4.030 30 50 EIEA C/C(=C\c1cccc(Br)c1)C(=O)c1c(C)cc(C)[nH]c1=O 4579698 NGMGWANNNWSSEZ-DHZHZOJOSA-N 346.224 4.040 30 50 EIEA Cn1c([C@@H](C#N)C(=O)c2coc(C3CCCCC3)n2)nc2ccccc21 330140258 WUMVJDAXUSELQH-AWEZNQCLSA-N 348.406 4.099 30 50 EIEA Cc1ccccc1CSc1nc(O)c(C#N)c(-c2ccccc2)n1 8844181 SWXUWPBIHGFQCK-UHFFFAOYSA-N 333.416 4.322 30 50 EIEA CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](C)C2)[C@@H]1c1ccccc1 9320829 FQLMAIUTXHMSQM-PEBXRYMYSA-N 346.430 4.459 30 50 EIEA CSc1ccc(-c2nc(CN3CCC[C@@H](C#N)C3)c(C)o2)cc1 71776424 KZYVNMSTRBCFFT-AWEZNQCLSA-N 327.453 4.108 30 50 EIEA COc1ccc(/C=C/C=C/C(=O)c2cc3ccccc3oc2=O)cc1 390834947 UWOCUKHQSQQGKF-JHMJBTLWSA-N 332.355 4.254 30 50 EIEA C=CCN1C[C@@H](c2nc3ccccc3n2[C@@H](C)c2ccccc2)CC1=O 4385978 PDRSNNPCDJAQDP-WMZOPIPTSA-N 345.446 4.148 30 50 EIEA C[C@]12C=CC(=O)C=C1CC[C@H]1[C@H]2CC[C@@]2(C)[C@@H]1CCC21OCCO1 253369282 AOYBIWCQSGSYJF-MDMHHNQBSA-N 328.452 4.037 30 50 EIEA C=CCc1ccc(OCCOc2cccc3cccnc23)c(OC)c1 4702019 JBZTXTSYMYFLKK-UHFFFAOYSA-N 335.403 4.430 30 50 EIEA O=C(C[n+]1cccc2c3ccccc3ccc21)c1cccc([N+](=O)[O-])c1 2565275 MURQJXGFQRQUOT-UHFFFAOYSA-N 343.362 4.072 30 50 EIEA COc1ccccc1CN(Cc1ccc(C#N)cc1)Cc1cccnc1 55403857 JJTFMORKDHWMGX-UHFFFAOYSA-N 343.430 4.164 30 50 EIEA Cc1cc(-c2ccccc2)c(C#N)c(=O)n1C(=O)c1ccc(Cl)cc1 214075242 LKMGNMIEPZTRMG-UHFFFAOYSA-N 348.789 4.037 30 50 EIEA CC1CCN(c2ccc(NC(=O)c3ccc(C#N)cc3F)cc2)CC1 619238 KHUCRHAGTBNYNG-UHFFFAOYSA-N 337.398 4.186 30 50 EIEA N#Cc1c(N)nc2c(c1-c1ccc(Br)cc1)CCCCC2 19536842 QDWGFMVJJGTTEN-UHFFFAOYSA-N 342.240 4.234 30 50 EIEA C=C(OC)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@]21C 71770495 CDDWHDDTCIDDRY-VOFPXKNKSA-N 342.479 4.330 30 50 EIEA C#CCN(Cc1ccco1)Cc1c[nH]nc1-c1cccc2ccccc12 12445476 LEPFUQPQIFTWIN-UHFFFAOYSA-N 341.414 4.458 30 50 EIEA COc1ccc(Cl)cc1NC1=C(Cl)C(=O)c2ccccc2C1=O 25558080 UKYAUVVSJPRQEU-UHFFFAOYSA-N 348.185 4.290 30 50 EIEA CCN(CC)c1ccc(NC(=O)c2ccc(C#N)cc2F)c(C)c1 557459 WXHVLLPRACECCX-UHFFFAOYSA-N 325.387 4.104 30 50 EIEA Cc1ccc(OCc2nnc(/N=C(\O)c3cccs3)s2)cc1 8742481 PVMZRAOOWNTRGN-UHFFFAOYSA-N 331.422 4.123 30 50 EIEA O=C1C=C/C(=N\Nc2ccc(-c3ccccc3)cc2)c2cccnc21 18102522 WTSBEICMYJDVFP-LYBHJNIJSA-N 325.371 4.317 30 50 EIEA C=CCn1cc(CNCc2nc3cc(C(C)(C)C)ccc3o2)c(C)n1 55245500 CUOGAQWDQPFSKH-UHFFFAOYSA-N 338.455 4.106 30 50 EIEA O=C1C(=Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)c2ccccc21 274917 OAYLHCRSAQIWMW-UHFFFAOYSA-N 345.310 4.317 30 50 EIEA CC1(C)CC(=O)C2=C(C1)Nc1sc(C#N)c(N)c1[C@H]2c1ccccc1 4990280 GFHHYUBACWZQPN-HNNXBMFYSA-N 349.459 4.403 30 50 EIEA N#Cc1ccc2c(c1)N(C(=O)Nc1cc(Cl)ccc1Cl)CC2 225511750 SHSHNHVFLIRCGD-UHFFFAOYSA-N 332.190 4.460 30 50 EIEA Cc1nc(-c2cc(C(=O)[C@H](C#N)c3nc4ccccc4[nH]3)co2)cs1 408512828 FCISXRNTIARTDP-LBPRGKRZSA-N 348.387 4.078 30 50 EIEA Cc1nc(SCc2ccc([N+](=O)[O-])cc2)c(C#N)c(C)c1Cl 32750 AULIHCRATDVDIK-UHFFFAOYSA-N 333.800 4.424 30 50 EIEA CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1 3953819 VFCNQNZNPKRXIT-UHFFFAOYSA-N 329.467 4.394 30 50 EIEA in-vivo CCOc1ccc(N/C=C2/CCc3ccccc3C2=O)c([N+](=O)[O-])c1 6387527 REENWROEVKLKKZ-OWBHPGMISA-N 338.363 4.118 30 50 EIEA C=CCn1c(CN2CCc3n[nH]c([C@H](C)CC)c3C2)nc2ccccc21 20294159 DDSLYTZBLGPKEL-OAHLLOKOSA-N 349.482 4.017 30 50 EIEA C#CCOC(=O)c1ccc(OCc2ccccc2Cl)c(Cl)c1 216813817 DKZIYUYMAKLUDK-UHFFFAOYSA-N 335.186 4.362 30 50 EIEA CC1(C)CC(=O)C2=C(C1)Nc1sc(C#N)c(N)c1[C@@H]2c1ccccc1 4990281 GFHHYUBACWZQPN-OAHLLOKOSA-N 349.459 4.403 30 50 EIEA C=C(C)[C@@H]1CC=C(CN2CCc3nnc(-c4ccccc4)n3CC2)CC1 19143874 PUISIBHVTFHLFV-LJQANCHMSA-N 348.494 4.106 30 50 EIEA C=CCN1C(=O)/C(=C2/C=Cc3cc(C)ccc3N2CC)SC1=S 100288680 LBASYBCKBPZFQF-FOCLMDBBSA-N 342.489 4.106 30 50 EIEA OC(C[C@H]1CCCCC(O)=N1)=Nc1ccccc1[C@@H](O)C(F)(F)F 328588066 OQGIAGFGJKWCMZ-MEBBXXQBSA-N 344.333 4.160 30 50 EIEA Cc1ccc2c(ccc[n+]2CC(=O)Nc2cccc(C(F)(F)F)c2)c1 2529497 SCQFTNOFMTZUSC-UHFFFAOYSA-O 345.344 4.093 30 50 EIEA CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N1C(=O)c3ccccc3[C@@H]21 8671443 NVMSWIDDCFQLBN-FQEVSTJZSA-N 344.414 4.457 30 50 EIEA COc1ccc([C@@H](C#N)N2N=C(C)C[C@H]2c2ccccc2)c(OC)c1 239235469 WAQZDUSJOXUGHC-RBUKOAKNSA-N 335.407 4.091 30 50 EIEA Cc1cccc([C@H]2C3=C(CCCC3=O)N=C3c4ccccc4C(=O)[C@@H]32)c1 169634 ZXQIBROJZVFLES-PZJWPPBQSA-N 341.410 4.401 30 50 EIEA Cc1ccsc1/C=N/n1c(S)nnc1-c1cccc(Cl)c1 5982089 BELITHLUNHNNNA-LZYBPNLTSA-N 334.857 4.139 30 50 EIEA CCCCCOc1ccc([C@@H]2Nc3ccccc3C(=O)N2O)cc1 13161705 VDXDMGVYYKZDHV-GOSISDBHSA-N 326.396 4.211 30 50 EIEA C[C@H]1SCCN(CCCC2(C#N)CCOCC2)[C@@H]1c1ccccc1 282086360 UWKOSPQMEPJQNK-MJGOQNOKSA-N 344.524 4.266 30 50 EIEA Cc1cc(C)n(-c2ccc(N=C(O)[C@H]3CCC(=O)[C@H](C)C3)cc2F)n1 328948612 KRCRZBVHJLWERP-RISCZKNCSA-N 343.402 4.222 30 50 EIEA O=C(O/N=C\c1ccc(Br)cc1)[C@@H]1C[C@@H]1c1ccccc1 4963531 BWIBJURRTJGCLL-DEKPZMAWSA-N 344.208 4.130 30 50 EIEA CC#CCCCCN1C[C@@H](O)C[C@H]1c1cccc(C(F)(F)F)c1 253370797 WJEXMQGJVLJMDU-IRXDYDNUSA-N 325.374 4.007 30 50 EIEA Cc1ccc(/N=C(/Sc2ccc(C)cc2)N2CCOCC2)cc1 5698489 FUHDBWASXPGDEM-FMQUCBEESA-N 326.465 4.415 30 50 EIEA Clc1ccc(/C=N\N2CCN(c3ccccc3)CC2)c(Cl)c1 15685223 BXEDFOONJQVRBD-MOSHPQCFSA-N 334.250 4.150 30 50 EIEA N#CC1(c2nc(-c3cccc(Oc4ccccc4)c3)no2)CCOCC1 115179547 YUDIGUHHRTZGRG-UHFFFAOYSA-N 347.374 4.101 30 50 EIEA Cc1ccc([C@@H]2C[C@@H](C)CCN2CCCC2(C#N)CCOCC2)o1 282105147 WLJWOMPKZJWTHG-WMZOPIPTSA-N 330.472 4.462 30 50 EIEA COc1ccc2ccccc2c1/C=N/NC(=S)Nc1cccc(C)c1 65326 XIVICFIHKFOPQB-FYJGNVAPSA-N 349.459 4.477 30 50 EIEA COc1ccccc1N1CCN(/N=C/c2cccc3ccccc23)CC1 230032 ADDPDDKPIKEOSO-HAVVHWLPSA-N 345.446 4.005 30 50 EIEA CCC1([C@@](O)(C#CCN2CCCCC2)c2ccccc2)CCCC1 1234560 IPOLUNCXWXXHAX-JOCHJYFZSA-N 325.496 4.334 30 50 EIEA CCCCCCCCCCCCCC(=O)N(C)CCS(=O)(=O)O 100304321 FAZHDESNRICLLX-UHFFFAOYSA-N 349.537 4.034 30 50 EIEA CC(C)c1nn(-c2ccccc2)cc1C/N=C(/O)[C@@]1(C)CCCOC1 329535611 ZPBIVXDQMRIJOL-FQEVSTJZSA-N 341.455 4.269 30 50 EIEA COc1ccc(/C=N/Nc2nc(-c3ccccc3)nc(C)c2C)cc1 4595677 QBZODBGBCYRJFM-FYJGNVAPSA-N 332.407 4.215 30 50 EIEA C=CC[C@@H]1CC=C[C@@H](c2ccccc2)N1Cc1cnc2nccn2c1 55119816 KDGNVGVOSZWGGP-UXHICEINSA-N 330.435 4.177 30 50 EIEA CC(=O)O[C@@H]1CC[C@@H]2[C@@H]3[C@H](CC[C@]12C)[C@@H]1CCC(=O)C=C1C[C@H]3C 257356534 IVCRCPJOLWECJU-SQRIWIIMSA-N 330.468 4.306 30 50 EIEA OC1=NCc2ccc(N=C(O)c3scnc3C3CCCC3)cc21 329726377 CDCNOKMVCQTQEB-UHFFFAOYSA-N 327.409 4.255 30 50 EIEA COc1ccc([C@H](C#N)c2nc3ccccc3nc2C(F)(F)F)cc1 1404512 NBZMRRBKFPEXIL-ZDUSSCGKSA-N 343.308 4.313 30 50 EIEA CCCC(Nc1cccc([N+](=O)[O-])c1)=C1C(=O)CC(C)(C)CC1=O 100472502 SFCAJRKFMVKXRI-UHFFFAOYSA-N 330.384 4.019 30 50 EIEA C[C@H](CC#N)Sc1ccccc1NC(=O)N1C[C@H]2CCC[C@@H]2C1 123441155 ZUJCLTWYFUOGTK-RBSFLKMASA-N 329.469 4.345 30 50 EIEA C#CCSc1cccc(C(=O)Nc2cnn(-c3ccccc3)c2C)c1 129163429 KRFLRJXPQFZNBX-UHFFFAOYSA-N 347.443 4.158 30 50 EIEA CC[C@H]1c2ccccc2CCN1c1nc(C(F)(F)F)ccc1C#N 301292451 NYYZIEQVFTUHEO-HNNXBMFYSA-N 331.341 4.486 30 50 EIEA C=CCSc1nnc(COc2ccccc2C)n1-c1ccccc1 4865773 RFFMKLGYLCEXKH-UHFFFAOYSA-N 337.448 4.433 30 50 EIEA C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@H]3CC[C@@]21C 11592645 POZRVZJJTULAOH-RGRLZIOBSA-N 337.463 4.221 30 50 EIEA biogenic N#CCC[C@H](NC(=O)N1CCC(c2ccncc2)CC1)c1ccccc1 190604229 RUAIHQRNWGCUHP-FQEVSTJZSA-N 348.450 4.016 30 50 EIEA O=C1/C(=C\c2cccs2)C[C@H](C(=O)O)C/C1=C\c1cccs1 252477523 PWFBHCSBSDIMBE-KRXNISDCSA-N 330.430 4.340 30 50 EIEA CC1(C)OB(c2ccc(C(F)(F)F)cc2C(F)(F)F)OC1(C)C 169747201 RHUHVJUDRBNCNY-UHFFFAOYSA-N 340.072 4.023 30 50 EIEA CC[N+](CC)(CC(=O)Nc1c(C)cccc1C)Cc1ccccc1 1601437 ZFQMTVNLDNXRNQ-UHFFFAOYSA-O 325.476 4.299 30 50 EIEA biogenic,in-man CCn1nc(C)c(/C(O)=N/[C@@H](C)c2nc(C(C)(C)C)cs2)c1C 330665432 ZQJTWDFJAZSERY-NSHDSACASA-N 334.489 4.340 30 50 EIEA CCc1ccsc1C/N=C(/O)C1(c2ccccc2)CCNCC1 328589227 BZNGOXAIYGYSOX-UHFFFAOYSA-N 328.481 4.088 30 50 EIEA C=CCN(Cc1nc(-c2ccccc2)no1)C(=O)c1cc(C)cc(C)c1 7759907 JTLVJVDRFNKSKT-UHFFFAOYSA-N 347.418 4.182 30 50 EIEA Cc1cc(C)c(C#N)c(Oc2ccc(CN3CCCC3)cc2F)n1 71278738 AOTJDSARFFAQJC-UHFFFAOYSA-N 325.387 4.097 30 50 EIEA COc1cccc(Nc2nnc(S[C@@H]3CC[C@@H](C#N)C3)s2)c1 253428907 LOUGKXLLRDJHMP-ZWNOBZJWSA-N 332.454 4.075 30 50 EIEA C=C1C[C@H]2[C@@H](CC[C@]3(C)[C@@H]2CC[C@@]3(O)C(C)=O)[C@@]2(C)CCC(=O)C=C12 253499209 JKPFAFOFFYRBDB-BXOMYGOZSA-N 342.479 4.005 30 50 EIEA CSc1ccc([C@@H](C)/N=C(/O)N2CCC([C@@H]3CCCO3)CC2)cc1 328587866 CPMPJKAWXRUTMM-KDOFPFPSSA-N 348.512 4.275 30 50 EIEA CN(C)c1ccc(NC2=C(Br)C(=O)CC(C)(C)C2)cc1 5190228 BTFLMJZZVMOYMQ-UHFFFAOYSA-N 337.261 4.160 30 50 EIEA N#Cc1ccc(Oc2ccc(NC(=O)/C=C/c3cccnc3)cc2)cc1 121581284 FAZVABORKAGCJO-LFYBBSHMSA-N 341.370 4.397 30 50 EIEA COc1ccc(-c2cc(CNc3ccc(C#N)cc3Cl)on2)cc1 1875263106 LRTQEQQQBATXFB-UHFFFAOYSA-N 339.782 4.487 30 50 EIEA C[C@@H]1CCc2c(sc(/N=C/c3cc([N+](=O)[O-])cs3)c2C#N)C1 62026 DTLUXXAFUHHKCY-KFPHLYOZSA-N 331.422 4.465 30 50 EIEA C=CCOc1ccc(/C=C2\SC(=S)N(CCCC)C2=O)cc1 2678072 VKWVTIOKQAOKGD-QINSGFPZSA-N 333.478 4.253 30 50 EIEA C#CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 95681667 QRRGZVPIVBHZCM-UHFFFAOYSA-N 344.070 4.358 30 50 EIEA in-vitro CC(C)(C)OC(=O)ON(c1ccc(F)cc1Br)C1CC1 230545204 OYPRGPMXPZQIOG-UHFFFAOYSA-N 346.196 4.424 30 50 EIEA C[C@H]1CN(Cc2cn(C)nc2-c2ccc(C#N)cc2)[C@@H]1c1ccccc1 180248382 FWXQGKRQZIYEKJ-AOMKIAJQSA-N 342.446 4.152 30 50 EIEA C#CCCC1(CCC(=O)N2CC[C@@H](c3cccc(Cl)c3)C2)N=N1 952882140 RQJVVTHKZHNJPE-OAHLLOKOSA-N 329.831 4.012 30 50 EIEA N#C[C@H](C(=O)Nc1ccccc1)c1nc2cc(Cl)ccc2s1 119408310 GCNPAVRPUZZIEI-GFCCVEGCSA-N 327.796 4.196 30 50 EIEA Cc1c(N=C(O)[C@H]2C[C@@]23CCNC3)cccc1C(O)=Nc1ccccc1 328587775 HVVKTRQVUFGEKQ-DYESRHJHSA-N 349.434 4.219 30 50 EIEA Cc1cccc(Cl)c1N=C(O)N1CCOC[C@@H]1c1ccccc1 328594357 FKSKFCKGOYIDAA-MRXNPFEDSA-N 330.815 4.267 30 50 EIEA O=C(/C=C/c1cccc(Br)c1)c1ccc([N+](=O)[O-])cc1 5128183 GXORKFLYXJALSM-RUDMXATFSA-N 332.153 4.253 30 50 EIEA CCCCCCCCCCCCCCN(CC(=O)O)CC(=O)O 100071599 QBMLQEIGUIOGBP-UHFFFAOYSA-N 329.481 4.159 30 50 EIEA CC(C)(C)c1ccc(-c2nnc(S)n2N=Cc2cccs2)cc1 239231209 VDFOXRYEIZNRLG-UHFFFAOYSA-N 342.493 4.475 30 50 EIEA CN(C(=O)c1cc(F)cc2cccnc12)c1cc(Cl)ccc1C#N 253416551 RVNNFSYQRWWSJW-UHFFFAOYSA-N 339.757 4.176 30 50 EIEA Cc1cc(CN[C@H](C)c2ccc(NC(=O)C3CC3)cc2)ccc1C#N 408514755 CZUDLJBJSQDUAW-OAHLLOKOSA-N 333.435 4.066 30 50 EIEA Cc1sc(NC(=O)Cc2ccc(Br)cc2)c(C#N)c1C 2872702 CPJMFJSRXUUULZ-UHFFFAOYSA-N 349.253 4.180 30 50 EIEA N#Cc1c(N)nc(SCc2ccccc2)c(C#N)c1-c1cccs1 18276071 GMSZMJHZXRMFTC-UHFFFAOYSA-N 348.456 4.428 30 50 EIEA C=CCN1Cc2c(sc3c2CCCC3)N(C(=O)c2ccccc2)C1 19201943 VAXJFSSDLGPNRD-UHFFFAOYSA-N 338.476 4.233 30 50 EIEA C#CCCC1(CCC(=O)N2CCC[C@H](c3ccc(F)c(F)c3)C2)N=N1 952883135 WZEGXRGFFOCCNB-HNNXBMFYSA-N 345.393 4.027 30 50 EIEA N#Cc1cnc2cnccc2c1NCCc1ccc(Cl)c(Cl)c1 2325810848 JPOHAUPRJZTQJS-UHFFFAOYSA-N 343.217 4.463 30 50 EIEA Cc1ccc(NC(=O)O/N=C\c2ccc(Br)cc2)cc1 8557479 JEOONNDBWXYJSK-YVLHZVERSA-N 333.185 4.340 30 50 EIEA C/C(=N/N1CCN(Cc2cccc3ccccc23)CC1)c1ccccc1 19773094 WOARILBJWSWPBO-CLCOLTQESA-N 343.474 4.382 30 50 EIEA Cc1ccc(/C=N/N2CCN(Cc3cccc4ccccc34)CC2)cc1 19849107 ZAFZFHKXBQMQPR-JJIBRWJFSA-N 343.474 4.300 30 50 EIEA C=CCN(Cc1nc(-c2ccccc2)no1)C(=O)Nc1ccc(C)cc1 6702227 UPWHOLWNURUPHN-UHFFFAOYSA-N 348.406 4.265 30 50 EIEA O=C1CCCC2=C1[C@H](c1ccccc1)[C@@H]1C(=O)c3ccccc3C1=N2 13102766 CJFWICNRVVUMQB-ICSRJNTNSA-N 327.383 4.093 30 50 EIEA CC(C)(C)c1cc(B2OC(C)(C)C(C)(C)O2)c2nc(S)sc2c1 170005671 LHGCPEFEWPLZII-UHFFFAOYSA-N 349.330 4.182 30 50 EIEA Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccccc1C#N 2543664 DMAWHJKJVWIENG-UHFFFAOYSA-N 337.766 4.427 30 50 EIEA N#CC1(C(=O)Nc2nc3c(s2)C[C@H](c2ccccc2)CC3)CCC1 119421968 LSPAZFZNDAPVSI-CQSZACIVSA-N 337.448 4.048 30 50 EIEA C=CCc1cccc(C(C)C)c1NC(=O)N1CC[C@H]([C@@H]2CCOC2)C1 253427620 CUZZSSDGHPERLP-ZWKOTPCHSA-N 342.483 4.429 30 50 EIEA CC(C)C1(c2ccccc2)CN(c2nc3c(cc2C#N)CC[C@H](C)C3)C1 1875405352 DNRBLDOTMBWWPW-KRWDZBQOSA-N 345.490 4.492 30 50 EIEA Clc1ccc(N2CCN(/N=C/c3ccccc3Cl)CC2)cc1 1740211 OFPNZPDVUPBOTR-DEDYPNTBSA-N 334.250 4.150 30 50 EIEA N#Cc1cnn2c(C(F)(F)F)cc(C34CC5CC(CC(C5)C3)C4)nc12 4178562 QESOYBIOSOWROG-UHFFFAOYSA-N 346.356 4.088 30 50 EIEA CSc1ccccc1C(=O)[C@@H]1CCCN(CC#Cc2ccccc2)C1 55060813 QSLSLXFOTHJLPP-LJQANCHMSA-N 349.499 4.355 30 50 EIEA CCCCCCCCCCCCC/C=C/[C@H](O)[C@@H](CO)NC(C)=O 58590836 BLTCBVOJNNKFKC-HEQKZDDYSA-N 341.536 4.102 30 50 EIEA in-vitro CC(=O)[C@@]12O[C@]1(C)C[C@@H]1[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 257345460 LMVLICSGVDWDSM-GUVBLYABSA-N 344.495 4.037 30 50 EIEA Cc1ccc(CN2CCN(/N=C/c3ccc(Cl)cc3)CC2)c(C)c1 20171328 SNXULOYGVLUAND-HYARGMPZSA-N 341.886 4.109 30 50 EIEA CC1(C)OB(c2ccc(Oc3ccccc3)c(Cl)c2)OC1(C)C 196963934 CIYAQAXGGVEIPL-UHFFFAOYSA-N 330.620 4.432 30 50 EIEA CC(C)=C1Oc2c(ccc3c2[C@@H](c2ccccc2F)CC(=O)O3)C1=O 218247719 CMZHVZUSXKUYEQ-CYBMUJFWSA-N 338.334 4.136 30 50 EIEA C[C@H](c1ccc(Cl)cc1Cl)N(C)C(=O)c1cc(C#N)ccn1 253406063 VIEWLQNMYYQPIY-SNVBAGLBSA-N 334.206 4.093 30 50 EIEA O/C(=N/[C@H]1CCOc2c(Cl)cccc21)c1cccnc1C1CC1 329652706 LFANBHUYKNSXFU-HNNXBMFYSA-N 328.799 4.441 30 50 EIEA Cc1cccc(/C=N/n2c(-c3cccc(Cl)c3)n[nH]c2=S)c1 5969753 CMQIZGPHLQDLQM-VCHYOVAHSA-N 328.828 4.452 30 50 EIEA N#Cc1c2c(c(-n3cnc4ccccc43)n3c1nc1ccccc13)CCC2 83699 ZHPSMXOHXVQZRM-UHFFFAOYSA-N 349.397 4.187 30 50 EIEA CCC[C@@H]1CCc2c(sc(NC(=O)c3ccncc3)c2C#N)C1 13327321 UXXSKBUKNHQVEQ-GFCCVEGCSA-N 325.437 4.172 30 50 EIEA C=C(C)COc1cccc(C(=O)Nc2c(C)cnn2[C@H](C)C2CC2)c1 55271105 UVYFRNMKJFGBOU-OAHLLOKOSA-N 339.439 4.370 30 50 EIEA CC[C@H](C)N(Cc1ccc(C#CC(C)(C)O)cc1)Cc1cccnc1 55370658 RPWLVFFFMOUDKP-SFHVURJKSA-N 336.479 4.005 30 50 EIEA N#Cc1ccc(-c2ccc(C(=O)N3CC[C@@H]4CCCC[C@H]4C3)cc2)cn1 426478930 MSPSXXXIXNBILL-JXFKEZNVSA-N 345.446 4.273 30 50 EIEA N#C[C@@H](c1ccccc1)[C@H]1CCCN1C(=O)Nc1ccc2c(c1)CCC2 437596637 ZYMGLWOOAWUHKN-LEWJYISDSA-N 345.446 4.479 30 50 EIEA O=[N+]([O-])c1ccc(F)c(/N=C/c2cc(Cl)cc(Cl)c2O)c1 95465 AONWMMPFMDANKO-UBKPWBPPSA-N 329.114 4.497 30 50 EIEA C=CCc1cccc2cc(C(=O)Nc3ccccc3OCC)c(=O)oc12 259842 NDPORGFYNUJKFW-UHFFFAOYSA-N 349.386 4.173 30 50 EIEA C#CCN1C(=O)S/C(=C/c2cccc(Oc3ccccc3)c2)C1=O 4472086 JEHKALOWZYBRPD-GHRIWEEISA-N 335.384 4.148 30 50 EIEA CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccs1 19772282 DIAOOWNEGNTNMG-BBATYDOGSA-N 345.464 4.058 30 50 EIEA COc1ccc(/C=C/C(=O)c2cc(Cl)ccc2OC)cc1OC 5670755 XAAZQWRQDFMOOT-QPJJXVBHSA-N 332.783 4.262 30 50 EIEA CC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1cccs1 18117051 CYKPLLUQLKYWBQ-LJQANCHMSA-N 338.432 4.275 30 50 EIEA CCCCCCCCCCC[C@H]1NC(=O)NC(C)=C1C(=O)OCC 100723338 XGPRBKIBJHTTMT-MRXNPFEDSA-N 338.492 4.426 30 50 EIEA CCOC(=O)[C@H]1C(=O)C=C(c2ccsc2)C[C@H]1c1ccccc1 170623394 QPOUBOSLVZOEQM-FUHWJXTLSA-N 326.417 4.067 30 50 EIEA N#C/C(=N\Nc1ccc(F)c(Cl)c1)C(=O)c1ccc(Cl)cc1 168798 ZKULFSMYRSFHKE-KGENOOAVSA-N 336.153 4.307 30 50 EIEA C=CCc1ccc(OCCCOc2ccc(C=O)cc2)c(OC)c1 2985016 ISXLDIWEDBZHJZ-UHFFFAOYSA-N 326.392 4.084 30 50 EIEA CC1=NOC(=O)/C1=C\c1ccc(OCc2ccc(Cl)cc2)cc1 23279546 FLCWIQKXWDLTAQ-YVLHZVERSA-N 327.767 4.235 30 50 EIEA C/C(=N\OCCc1c(C)noc1C)c1nc2ccccc2n1C(F)F 222208920 PPTLPVXOAMBOMK-SRZZPIQSSA-N 348.353 4.020 30 50 EIEA C[C@@H]1CC(C)(C)C[C@](CO)(NCc2cccc(OCCCC#N)c2)C1 237481562 NXBLESLZCZSXQY-DYESRHJHSA-N 344.499 4.036 30 50 EIEA CC[C@@H](Cc1ccncc1)OC(=O)c1ccc2cc(C#N)ccc2c1 2325749583 IBUQBNCEEUTPKL-FQEVSTJZSA-N 330.387 4.285 30 50 EIEA CC1(C)CC(=O)C2=C(C1)NC(=O)C[C@H]2c1ccc(C(C)(C)C)cc1 4912537 ZHJBFWVOLUHRAZ-HNNXBMFYSA-N 325.452 4.231 30 50 EIEA Cc1cccc2oc(CC/N=C(/O)[C@@H](c3cccnc3)C(C)C)nc12 330031864 FEQGGLWAOXDLJP-GOSISDBHSA-N 337.423 4.470 30 50 EIEA CC(C)C[C@H](C=O)NC(=O)OCC1c2ccccc2-c2ccccc21 137299232 NTFTULBKHJJQAW-OAHLLOKOSA-N 337.419 4.139 30 50 EIEA O/C(=N/Cc1ccc2ccccc2c1)N[C@@H]1CCCC12CCOCC2 328704072 KKIFVKBXNYTLDU-LJQANCHMSA-N 338.451 4.193 30 50 EIEA Fc1ccc(COc2cccc(/C=N/OCc3cccnc3)c2)cc1 2325717371 FCBJWZVUQQOCLJ-YDZHTSKRSA-N 336.366 4.350 30 50 EIEA CCSC1=N/C(=C\c2cc(Cl)c(OC)c(OC)c2)C(=O)S1 4755284 JUVVBYXYHUVZDM-POHAHGRESA-N 343.857 4.081 30 50 EIEA Cc1ccc(N2CCN(/N=C\C(Cl)=C\c3ccccc3)CC2)cc1 5009176 KEVIBRDTBLUSJN-DRCXVQOOSA-N 339.870 4.383 30 50 EIEA C=CCN(Cc1nc(-c2cccc(C)c2)no1)C(=O)c1ccccc1C 7720109 SPRDQTOQKBDCGV-UHFFFAOYSA-N 347.418 4.182 30 50 EIEA O=C(/C=C(\O)C(F)(F)/C(O)=C/C(=O)c1ccccc1)c1ccccc1 101448095 QIYSTBUWARGWON-WHYMJUELSA-N 344.313 4.271 30 50 EIEA CCOC(=O)[C@H]1C(=O)C=C(c2ccsc2)C[C@H]1c1ccccc1F 170615202 QRHFCBVTXGJERR-MAUKXSAKSA-N 344.407 4.207 30 50 EIEA C=CCN(Cc1nc(-c2ccccc2)no1)C(=O)c1cc(C)ccc1C 7759973 BIBNIRSIHZDGMP-UHFFFAOYSA-N 347.418 4.182 30 50 EIEA C=CCN(CC=C)CCOc1ccc(Cl)cc1Br 20272692 OFBIERKKYCSWOR-UHFFFAOYSA-N 330.653 4.155 30 50 EIEA CCCCN1CCc2[nH]cnc2[C@H]1c1ccc(-c2ccccc2C#N)o1 72423238 UXZRUSJTFIPGEX-OAQYLSRUSA-N 346.434 4.289 30 50 EIEA O=C(/C(Cl)=N/Nc1ccc(Br)cc1)c1ccccc1 104498186 BJMKMEYLBCKTBP-JXAWBTAJSA-N 337.604 4.296 30 50 EIEA CC1(C)OB(c2ccc(C#Cc3ccc(Cl)cc3)cc2)OC1(C)C 169745995 JYBZGAZKBBARQP-UHFFFAOYSA-N 338.643 4.039 30 50 EIEA in-vitro COc1ccc(C2CC(=O)C(=Cc3c[nH]c4ccccc34)C(=O)C2)cc1 174695 WUFCTTXGDYSOII-UHFFFAOYSA-N 345.398 4.276 30 50 EIEA biogenic O=Cc1ccc(C#Cc2ccc(C#Cc3ccc(C=O)cc3)cc2)cc1 38961703 UBVTYTLZFMRCCC-UHFFFAOYSA-N 334.374 4.111 30 50 EIEA OC(=Nc1nc2c(Cl)cccc2n1CC(F)(F)F)[C@@H]1CCCO1 329077385 QBNQNPCYLJXHDW-JTQLQIEISA-N 347.724 4.019 30 50 EIEA Clc1ccc(COc2ccc(/C=N/n3cnnc3)cc2)c(Cl)c1 439836 QFTZBPNRGZCBGR-ODCIPOBUSA-N 347.205 4.046 30 50 EIEA C=C(C)Cn1c(SCCC)nc2sc3c(c2c1=O)CCCC3 2196959 OSHVDWODZYPJEO-UHFFFAOYSA-N 334.510 4.415 30 50 EIEA O=C1CCCC2=C1[C@H](c1cccnc1)Nc1ccc3ncccc3c12 4006106 DSKUKNRWSJYKGJ-NRFANRHFSA-N 327.387 4.303 30 50 EIEA Cc1c(C#N)c(NC(=O)c2cccs2)n(Cc2ccccc2)c1C 5724514 CCENXFDJATYSKX-UHFFFAOYSA-N 335.432 4.339 30 50 EIEA C=CCN(Cc1nc(-c2ccccc2)no1)C(=O)c1ccc(C)cc1C 7759939 GMDHCHONPUPLGL-UHFFFAOYSA-N 347.418 4.182 30 50 EIEA CC(C)Cc1ccc2cc(C(=O)N3CCc4cc(C#N)ccc43)[nH]c2c1 1875337493 WHPKAPAJNCOQPP-UHFFFAOYSA-N 343.430 4.441 30 50 EIEA Cc1ccc(N2CCN(/N=C/c3ccccc3C(F)(F)F)CC2)cc1 136711 CVPQHGUWZRDLKL-OEAKJJBVSA-N 347.384 4.170 30 50 EIEA COc1cccc(-c2csc(/N=C(\O)Oc3ccccc3)n2)c1 151155 SDSDRHAJRBOUMH-UHFFFAOYSA-N 326.377 4.443 30 50 EIEA C[C@H](CC#N)Sc1ccccc1NC(=O)N1C[C@@H]2CCC[C@H]2C1 246604604 ZUJCLTWYFUOGTK-ILXRZTDVSA-N 329.469 4.345 30 50 EIEA CC(=O)Nc1cccc(N=C(O)N(C)[C@H](C)C2CCCCC2)c1C 330436969 NMQISFPWBWXKBD-CQSZACIVSA-N 331.460 4.400 30 50 EIEA C=CCC(CC=C)(NC(=O)c1ccccc1C(=O)O)c1ccccc1 38690 OAWYRWUNWRRPGA-UHFFFAOYSA-N 335.403 4.162 30 50 EIEA COc1ccc([C@@H](C#N)c2nc3ccccc3nc2C(F)(F)F)cc1 1404511 NBZMRRBKFPEXIL-CYBMUJFWSA-N 343.308 4.313 30 50 EIEA OC(CC#CCN1CCCCCC1)(c1ccccc1)c1ccccc1 1805926 DLVGBMGTPOSLOU-UHFFFAOYSA-N 333.475 4.192 30 50 EIEA CC(C)N(Cc1ccccc1Cl)C(=O)c1cc(F)cc(C#N)c1 55413388 QHIOXTYSAPWENA-UHFFFAOYSA-N 330.790 4.402 30 50 EIEA Cc1csc(C2(/N=C(/O)c3ccnc(C4CC4)c3)CCCC2)n1 329338666 QRGMEIHDFWQDKF-UHFFFAOYSA-N 327.453 4.498 30 50 EIEA C#CCN1C(=O)S/C(=C/c2ccc(O[C@@H](C)CC)c(Cl)c2)C1=O 1144543 LYVASCSQWNQTFS-KBVGCWLLSA-N 349.839 4.187 30 50 EIEA COc1ccc(C(=O)/C=C/c2cccc(Br)c2)cc1OC 4996840 RQFXGMWTKKDANK-SOFGYWHQSA-N 347.208 4.362 30 50 EIEA CN(C)CCCn1ccc(-c2cccc(-c3ccccc3C#N)c2)n1 23398400 WWQZZAGPNSATMN-UHFFFAOYSA-N 330.435 4.040 30 50 EIEA CC(=O)[C@@]12O[C@]1(C)C[C@@H]1[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 253499626 LMVLICSGVDWDSM-CDKGFNLYSA-N 344.495 4.037 30 50 EIEA biogenic O/C(CC1(/C(O)=N/[C@@H]2C=CCCC2)CCOCC1)=N\[C@@H]1C=CCCC1 330130829 KQICHNMOWKYCMX-IAGOWNOFSA-N 346.471 4.304 30 50 EIEA CCOC(=O)[C@H]1C(=O)C=C(c2ccc(C)cc2)C[C@H]1c1ccccc1 66750 UOGLSKXPKAPSBV-PZJWPPBQSA-N 334.415 4.314 30 50 EIEA Cc1ccccc1[C@@](C#N)(CCCNCCNc1ccco1)C(C)C 5885605 ZKIXUCJACXZPPY-OAQYLSRUSA-N 339.483 4.487 30 50 EIEA Sc1nnc(-c2ccc(Cl)cc2Cl)n1N=Cc1ccccc1 239030871 CMFFJLWRCKJZJH-UHFFFAOYSA-N 349.246 4.423 30 50 EIEA C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@@H]3CC[C@@]21C 13298321 POZRVZJJTULAOH-AAPKDCIVSA-N 337.463 4.221 30 50 EIEA biogenic,in-vitro Cc1c(-c2cc(-c3cccnc3)c(C#N)c(N)n2)c2ccccc2n1C 71750936 BAFOKZCBDJSRPW-UHFFFAOYSA-N 339.402 4.065 30 50 EIEA C=CCn1c(S[C@@H](C#N)C2CCCCC2)nnc1-c1ccccn1 124814697 KSIJRSFMKUCWGG-INIZCTEOSA-N 339.468 4.091 30 50 EIEA COc1nc2ccc(N=C(O)C3(C4CC4)CCOCC3)cc2s1 329095187 KRZGFLGODZTQEU-UHFFFAOYSA-N 332.425 4.100 30 50 EIEA C#CCCC1(CCC(=O)N[C@@H](C)c2cc3cc(F)ccc3o2)N=N1 1875382092 QLDUMQHLVQSFJU-LBPRGKRZSA-N 327.359 4.105 30 50 EIEA C=CCN1C(=O)/C(=C\c2c(C)[nH]c3ccc(C)cc23)SC1=S 1181058 WPDWNPGIJCZINF-OQLLNIDSSA-N 328.462 4.172 30 50 EIEA C=CCSc1nc2sc(C)c(C)c2c(=O)n1-c1ccccc1 2465731 NHZFITKWLRFXDW-UHFFFAOYSA-N 328.462 4.342 30 50 EIEA CCc1c(C)sc(NC(=O)Cc2c(F)cccc2Cl)c1C#N 2807431 IHUQVIWZXIJDAP-UHFFFAOYSA-N 336.819 4.464 30 50 EIEA Cc1cccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cccs2)C3)c1 4520715 AODLUYOBLGFFGE-CABCVRRESA-N 337.444 4.061 30 50 EIEA CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC 8214428 ZQBULZYTDGUSSK-KRWDZBQOSA-N 344.492 4.155 30 50 EIEA biogenic,world CC1CCN(c2c3c(c(C#N)c4nc5ccccc5n24)CCC3)CC1 445601 WWFHXFCYVAZNSH-UHFFFAOYSA-N 330.435 4.084 30 50 EIEA O[C@@](C#CCCN1CCCCC1)(c1ccccc1)C1CCCCC1 2267493 OQCQBQWFQGFVDW-QFIPXVFZSA-N 325.496 4.334 30 50 EIEA O=C(Nc1ccc(C#Cc2ccccc2)cc1)C(Cl)(Cl)Cl 1384315 MECKKBALXGYZAM-UHFFFAOYSA-N 338.621 4.395 30 50 EIEA COc1ccc(/C=C/C=N/N=C2\NC(C)(C)Cc3ccccc32)cc1 1754844 MXOGUZOOEYUPHV-WVBMQZLASA-N 333.435 4.065 30 50 EIEA Cc1ccc2c(ccc[n+]2CC(=O)c2cccc(Br)c2)c1 6302123 HNFYRVCOJORCDB-UHFFFAOYSA-N 341.228 4.081 30 50 EIEA C#Cc1ccc(CN(Cc2cccnc2)Cc2ccccc2OC)cc1 55182623 FKXJBNZXWWXAHL-UHFFFAOYSA-N 342.442 4.274 30 50 EIEA CCCC(=C1C(=O)CC(C[C@H](C)SCC)CC1=O)N1CCCC1 287328 FYRNLYAWMQKHCA-MLCCFXAWSA-N 337.529 4.216 30 50 EIEA C=CCn1ccc(-c2cccc(-c3ccc(-c4nc(C)no4)cn3)c2)n1 19113065 IIQGMMPWEXJCSY-UHFFFAOYSA-N 343.390 4.157 30 50 EIEA O/C(CCc1ccnc2ccccc12)=N/[C@@H]1[C@@H]2CCO[C@@H]2C12CCC2 328674597 JZFJQQLLWQXPKF-DBVUQKKJSA-N 336.435 4.082 30 50 EIEA Cc1csc(C2(/N=C(/O)c3csc(C(F)(F)F)n3)CCC2)n1 328843615 QPZAPWGTNMXILQ-UHFFFAOYSA-N 347.387 4.311 30 50 EIEA OC(Cc1csc2nccn12)=Nc1nc2c(s1)CCCCCC2 330174784 ZIEWMKVMHYCRLE-UHFFFAOYSA-N 346.481 4.342 30 50 EIEA C(=N/N=C1c2ccccc2-c2ccccc21)\c1ccc2c(c1)OCO2 459271 HEZBYVBFZPZSSN-WSDLNYQXSA-N 326.355 4.267 30 50 EIEA Cc1cc(C)n(-c2ccc(N=C(O)[C@@H]3CCC(=O)[C@H](C)C3)cc2F)n1 328948610 KRCRZBVHJLWERP-BXUZGUMPSA-N 343.402 4.222 30 50 EIEA COc1cc(C#N)cc(Br)c1OCc1cccc(C)c1 4828560 SCXNLRSJTKOPOE-UHFFFAOYSA-N 332.197 4.217 30 50 EIEA Cn1ccc(C(=O)/C=C\c2ccc(COc3cccc(Cl)c3)o2)n1 17071616 YUUVXWXGQNTJPL-FPLPWBNLSA-N 342.782 4.142 30 50 EIEA Cc1c(N=C(O)[C@H]2C[C@]23CCNC3)cccc1C(O)=Nc1ccccc1 328587777 HVVKTRQVUFGEKQ-UTKZUKDTSA-N 349.434 4.219 30 50 EIEA COc1cccc(N/C=C/C(=O)c2ccc(Br)cc2)c1 2994202 ATNCBLHFMIWPLH-MDZDMXLPSA-N 332.197 4.266 30 50 EIEA CC/C=C\C[C@@H](O)/C=C/C1=C(C/C=C\CCCC(=O)O)C(=O)CC1 14500777 DQRGQQAJYRBDRP-VRGRKWPPSA-N 332.440 4.121 30 50 EIEA in-vitro C[C@@H](c1ccccc1)[C@@H](C)NC(=O)N(CCC#N)c1ccccc1F 170616161 AWOFNOKAKIAHGH-HZPDHXFCSA-N 339.414 4.448 30 50 EIEA Cn1cccc1[C@@H]1CCCCN1C(=O)c1ccc(C(C)(C)C#N)cc1 279924013 NUQJKLMSUMWTSM-IBGZPJMESA-N 335.451 4.194 30 50 EIEA CCN(C(=O)c1cc(N=C(O)[C@H](C)COC)ccc1Cl)C(C)C 328596355 IRYDACXTRPMRTF-GFCCVEGCSA-N 340.851 4.081 30 50 EIEA S=C(N/N=C/c1c(Cl)cccc1Cl)NC1CCCCC1 3288147 WXWPQUOAOCOZRM-RQZCQDPDSA-N 330.284 4.124 30 50 EIEA C[C@H]1CCC[C@H](C)N1C(=O)c1cccc2c1-c1ccccc1/C2=N\O 13451595 RWNPHXLIAIBUGH-LCQOSFJGSA-N 334.419 4.297 30 50 EIEA C[C@H](c1ccc(CN2CCC(C#N)(c3ccccc3)CC2)cc1)N(C)C 216144238 ZMKLWDWFLTUMFM-LJQANCHMSA-N 347.506 4.367 30 50 EIEA CC(=O)[C@]12O[C@@]1(C)C[C@@H]1[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 253501525 CBOGURZXXNBKGU-GOKHRRGNSA-N 346.511 4.117 30 50 EIEA CC[C@@H](C)Oc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1OC 92160 VISAXFSFKOPNLD-CYBMUJFWSA-N 336.387 4.335 30 50 EIEA Fc1ccc(NC(=S)N/N=C/c2ccccc2C(F)(F)F)cc1 2506437 HFRSIFFKDUWGEQ-AWQFTUOYSA-N 341.333 4.165 30 50 EIEA C[C@]12CC[C@H]3[C@@](C)(CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO 118912567 OZKHZCRNQRVNGM-MRARYGSRSA-N 344.495 4.086 30 50 EIEA COc1c(Cl)cc(Cl)cc1[C@@H](C#N)N1N=C(C)CC1(C)C 4725081 AIJZNNICKUTJJB-CYBMUJFWSA-N 326.227 4.427 30 50 EIEA N#Cc1cccnc1NCc1cccnc1Oc1ccc(F)cc1F 67934075 XMTSAXVOAPUHBA-UHFFFAOYSA-N 338.317 4.031 30 50 EIEA C#CCCC1(CCC(=O)N[C@H]2CCCOc3c(Cl)cccc32)N=N1 952879276 CRNGUJWDWFNANW-HNNXBMFYSA-N 345.830 4.026 30 50 EIEA O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1cccs1 440769 NTVHUOILQOVPNX-DEDYPNTBSA-N 331.400 4.007 30 50 EIEA Cc1ccc([C@@H](C)NC(=O)C(F)(F)C(F)(F)C(F)(F)F)c(C)c1 2763328 LQAMUWXYBRIOFC-SECBINFHSA-N 345.258 4.314 30 50 EIEA CCc1sc(-c2c(C#N)c(N)nc3c2CCCCC3)cc1[N+](=O)[O-] 19757336 IZFQWKCUZVWPLP-UHFFFAOYSA-N 342.424 4.003 30 50 EIEA CCCSC1=N/C(=C\c2cc3c(cc2Cl)OCO3)C(=O)S1 4913782 VEWAQNCFPBTYHJ-WMZJFQQLSA-N 341.841 4.182 30 50 EIEA C=CCNc1ncnc2sc(C(=O)N3CCCCCCC3)c(C)c12 15071358 FMARQPTVNAIQOI-UHFFFAOYSA-N 344.484 4.004 30 50 EIEA N#C[C@@H]1C(=S)N=C(c2ccc(C(F)(F)F)cc2)C=C1C(F)(F)F 100555275 ZSSKWTRWSDKHHW-VIFPVBQESA-N 348.271 4.464 30 50 EIEA COc1ccc(NC(C)=O)cc1NCc1ccccc1C(C)(C)C#N 131445690 SIBCBSJICNICJI-UHFFFAOYSA-N 337.423 4.067 30 50 EIEA Clc1ccc(C=NN2CCN(Cc3ccccc3Cl)CC2)cc1 238937388 VAEYKRLNDAXEIH-UHFFFAOYSA-N 348.277 4.145 30 50 EIEA C(=C/c1ccco1)\C=N\N1CCN(Cc2cccc3ccccc23)CC1 20100914 GCWSUXUUONKCKR-RBPBNGIGSA-N 345.446 4.250 30 50 EIEA CCCCCOc1ccccc1[C@@H](O)CC#CCCCC(=O)OC 28526494 ZQRYAWVNSTVEIJ-SFHVURJKSA-N 332.440 4.026 30 50 EIEA in-vitro N#Cc1cccnc1NCc1cccnc1Oc1ccc(F)c(F)c1 67562501 OPFUFAQGYCSJSU-UHFFFAOYSA-N 338.317 4.031 30 50 EIEA Cc1cc(Cl)ccc1O[C@H](C)C(=O)Nc1ccc(CC#N)cc1 100173 AHUYHWFGXXPXJM-CYBMUJFWSA-N 328.799 4.121 30 50 EIEA CC(C)(C)c1ccc(C2=N/C(=C\c3ccc(C#N)cc3)C(=O)O2)cc1 4568046 MNVRQSUMBJWXHJ-PDGQHHTCSA-N 330.387 4.200 30 50 EIEA Cc1ccc(S(=O)(=O)O[C@@H](C)C23CC4CC(CC(C4)C2)C3)cc1 4831726 XHCXOQXNIKQJFG-ISOUWHGUSA-N 334.481 4.305 30 50 EIEA Cc1ccccc1/C=N/n1c(-c2cccc(Cl)c2)n[nH]c1=S 5981879 PECMHLLVVKXLGN-VCHYOVAHSA-N 328.828 4.452 30 50 EIEA C=CCC(=O)N[C@@H]1CCCc2c1cnn2-c1ccc(C(C)(C)C)cc1 11878299 FOAKLBWCSYPGSV-GOSISDBHSA-N 337.467 4.240 30 50 EIEA C#CCCC1(CCC(=O)Nc2ccc(N3CCCCC3)c(F)c2)N=N1 952880699 IDLUYPCNEDEDMP-UHFFFAOYSA-N 342.418 4.110 30 50 EIEA C=CCSc1nc2c(c(=O)n1C)C1(CCCC1)Cc1ccccc1-2 1829689 ZJEUYSXEQXGDBF-UHFFFAOYSA-N 338.476 4.093 30 50 EIEA C=CCNC(=O)c1ccccc1NC(=O)c1cccc2ccccc12 2812258 QUDWGOOVUDLRRA-UHFFFAOYSA-N 330.387 4.008 30 50 EIEA Sc1nnc(-c2ccc(Cl)cc2)n1/N=C/C=C/c1ccccc1 13595581 SNYLSSXZGDASSB-MZBBQUMVSA-N 340.839 4.435 30 50 EIEA Clc1ccc(CN2CCN(/N=C/C=C/c3ccccc3)CC2)cc1 19773024 QFTORSSAYNMKPR-XJLPLWBLSA-N 339.870 4.157 30 50 EIEA CC(=O)[C@]12O[C@]1(C)C[C@H]1[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 118919425 CBOGURZXXNBKGU-GSBOJNSCSA-N 346.511 4.117 30 50 EIEA C[C@@H]1CCc2c(sc(NC(=O)[C@@H]3C[C@H]3c3ccccc3)c2C#N)C1 239310432 IKJPBFXZEUMVCN-UHOFOFEASA-N 336.460 4.487 30 50 EIEA C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)C=C[C@]43C)[C@H]1CCC21OCCO1 253527785 AOYBIWCQSGSYJF-UTBUEMAESA-N 328.452 4.037 30 50 EIEA Cc1ccc(-c2nc(N/N=C/c3ccncc3)c3ccccc3n2)cc1 4989559 ZPFXHTBDRLJLTR-OEAKJJBVSA-N 339.402 4.446 30 50 EIEA C=CCN(Cc1ccco1)C(=O)c1ccc(Cl)cc1NC(=O)CC 65404206 LEOXLPREWMZCBM-UHFFFAOYSA-N 346.814 4.110 30 50 EIEA N#C[C@H](NC(=O)[C@@H]1CCC[C@H](C(F)(F)F)C1)c1ccc(Cl)cc1 264895144 GCDZDDFEXYMGFY-DYEKYZERSA-N 344.764 4.390 30 50 EIEA CC1(C)C[C@@H](/N=C(/O)Nc2nc3ccsc3s2)C(C)(C)O1 329496661 XGVAVLKMMCMUKL-SECBINFHSA-N 325.459 4.030 30 50 EIEA COc1ccc([C@@H]2C[C@@H]2c2nc(C#N)c(NCc3ccccc3)o2)cc1 1857798919 GHEUJUBHCOIIFT-ROUUACIJSA-N 345.402 4.438 30 50 EIEA O[C@](CC#CCN1CCCCC1)(c1ccccc1)C1CCCCC1 2469656 QZXZGJRMQFZVOV-JOCHJYFZSA-N 325.496 4.334 30 50 EIEA CC(=O)Nc1ccc(-c2csc(Nc3ccc(C#N)cc3)n2)cc1 2562041 NANDMCRQACJASA-UHFFFAOYSA-N 334.404 4.384 30 50 EIEA Cc1ccccc1/C(N)=N/OC(=O)Cc1ccc(-c2ccccc2)cc1 5041730 VMLGAGLUAAQPLX-UHFFFAOYSA-N 344.414 4.068 30 50 EIEA C=CCN(CC=C)CC[C@@]1(c2ccccc2)Cc2ccccc2C(=O)O1 44123128 GNEUDIXXJFAMDD-QHCPKHFHSA-N 347.458 4.359 30 50 EIEA Cc1cc(=O)oc2c1ccc1oc(/C(=N\O)c3ccccc3)c(C)c12 100447735 WBWJDMXUCAMBSQ-UZYVYHOESA-N 333.343 4.383 30 50 EIEA CCc1ccc(/C=N/n2c(S)nnc2-c2ccccc2Cl)cc1 5902780 LOTGNNCDFCTIFT-YBFXNURJSA-N 342.855 4.332 30 50 EIEA C[C@H](/N=C(O)/C=C/COc1ccccc1)c1ccc2c(c1)OCCO2 328592714 PWEDXKXVOBFTCL-PXTSUWAFSA-N 339.391 4.111 30 50 EIEA CCCc1occc1C(=O)[C@H](C#N)c1nc2ccccc2n1C(F)F 342640813 XWFNBOGZPIAILH-LBPRGKRZSA-N 343.333 4.467 30 50 EIEA CCc1ccc(/C=N/n2c(-c3ccc(OC)cc3)n[nH]c2=S)cc1 1249156 FUWLRIJIALURDR-XDHOZWIPSA-N 338.436 4.061 30 50 EIEA C=CCCC(=O)N[C@@H]1CC(C)(C)Cc2c1cnn2-c1cccc(F)c1 11716860 VAKQBGQQBZCEDK-QGZVFWFLSA-N 341.430 4.107 30 50 EIEA CC(Nc1ccccc1C(F)(F)F)=C1C(=O)c2ccccc2C1=O 434178 QVHQYNRXQLIOSK-UHFFFAOYSA-N 331.293 4.471 30 50 EIEA O=C(Nc1cccc2ccccc12)OCC#Cc1ccc([N+](=O)[O-])cc1 23634012 OQBIQFUZLDCAIH-UHFFFAOYSA-N 346.342 4.348 30 50 EIEA O=C(CN=C(c1ccccc1)c1ccccc1)OCc1ccccc1 26895337 KFNIDRLZPBRDNJ-UHFFFAOYSA-N 329.399 4.267 30 50 EIEA in-vitro CC(C)[C@H]1OB(c2ccccc2)O[C@@H](C(C)C)P1c1ccccc1 195787786 AUEUGUDZHYRQQE-VXMMSVGHSA-N 340.212 4.200 30 50 EIEA COc1ccc(/C(=C/B2OC(C)(C)C(C)(C)O2)c2ccncc2)cc1 1875389859 AFRYHRDNSZVUKR-JXAWBTAJSA-N 337.228 4.153 30 50 EIEA CCC(=O)c1cccc(-c2cccc(C(=O)N3CCC(C#N)CC3)c2)c1 426490302 MEYNQEMXAJWLTH-UHFFFAOYSA-N 346.430 4.322 30 50 EIEA CC1(C)[C@@H]2CC[C@@]1(C)C(=O)[C@@H]2C(=O)C(F)(F)C(F)(F)C(F)(F)F 100072070 PEWOESYEGLBLNR-AMXGMDGSSA-N 348.258 4.030 30 50 EIEA COc1cccc(C(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)c1 458932 AQLBHZRMIYLLJF-NSHDSACASA-N 326.421 4.005 30 50 EIEA O=C1CCCC2=C1[C@@H](c1ccc([N+](=O)[O-])cc1)Nc1ccccc1N2 106568 JEDFRJDMGGZTKD-LJQANCHMSA-N 335.363 4.181 30 50 EIEA O[C@@](CC#CCN1CCCCC1)(c1ccccc1)C1CCCCC1 2469654 QZXZGJRMQFZVOV-QFIPXVFZSA-N 325.496 4.334 30 50 EIEA O=C1C(=CNc2cc(C(F)(F)F)ccc2F)C(=O)c2ccccc21 2582201 MACPUKBKWNXEKS-UHFFFAOYSA-N 335.256 4.220 30 50 EIEA C=CCNC(=O)c1ccccc1NC(=O)c1ccc(C(C)(C)C)cc1 2838146 WRAGSIUDPBEGDI-UHFFFAOYSA-N 336.435 4.152 30 50 EIEA Cc1c[n+]2nc(/N=C(\O)c3ccc(Cl)cc3Cl)sc2s1 3136254 SVUYEEHNWZRCSI-UHFFFAOYSA-O 345.256 4.195 30 50 EIEA C=CCOc1ccc(NC(=O)c2ccccc2Br)cc1 6703725 XEVLZBNSQUEESV-UHFFFAOYSA-N 332.197 4.266 30 50 EIEA N#Cc1c(-c2ccc([C@H]3CCCCO3)o2)cc(-c2ccc[nH]2)nc1N 71752390 RREUXCZAOHBSQX-QGZVFWFLSA-N 334.379 4.032 30 50 EIEA CC(F)(F)c1ccc(B2OC(C)(C)C(C)(C)O2)c(C(F)(F)F)c1 1775954143 MGRUIBYKNRCVGQ-UHFFFAOYSA-N 336.109 4.116 30 50 EIEA C/C(=N\N)[C@@H]1CC[C@@H]2[C@@H]3CCC4=C/C(=N\N)CC[C@]4(C)[C@H]3CC[C@]12C 1857666579 WVLSVRGWXOQKDI-SJUNIWPFSA-N 342.531 4.215 30 50 EIEA C=C(C)CSc1nc(N)c2c3c(sc2n1)CO[C@](C)(CC)C3 447343 FVBRBCFOHWLIGZ-MRXNPFEDSA-N 335.498 4.183 30 50 EIEA C[C@]12C/C(=C\O)C(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H]1CC[C@]2(C)O 253529470 ICMWWNHDUZJFDW-CSOFJWJGSA-N 332.484 4.401 30 50 EIEA in-vitro CCCC[C@@H](C)C(O)=Nc1ccc(CS(C)(=O)=O)c(Cl)c1 330032073 HVHMRHALELYDCL-LLVKDONJSA-N 331.865 4.299 30 50 EIEA Cc1ccc(O)c(Nc2cc(C)c(C#N)c3nc4ccccc4n23)c1 344296 JOXJEZMKFNRISO-UHFFFAOYSA-N 328.375 4.425 30 50 EIEA C=CCn1c(CCCOc2ccc(Cl)cc2Cl)n[nH]c1=S 2328213 UFRGIAGRUSGHED-UHFFFAOYSA-N 344.267 4.445 30 50 EIEA C[N+](C)(CC#CC(O)(c1ccccc1)c1ccccc1)C1CCCCC1 4956792 NWBOCJWMUBPWPC-UHFFFAOYSA-N 348.510 4.335 30 50 EIEA C=CCn1c(SCC(=O)c2ccc(C)cc2)nnc1-c1ccccc1 5068618 YYLFLIHGVHUKDG-UHFFFAOYSA-N 349.459 4.415 30 50 EIEA C=CCOc1ccccc1CNC(=O)N[C@@H]1CCC[C@H](C2CC2)C1 1468843360 PLOHFQURCHCIAV-FUHWJXTLSA-N 328.456 4.019 30 50 EIEA COc1cc([N+](=O)[O-])cc(/C=N/c2cccc(C(F)(F)F)c2)c1O 2825867 SYIQMGDHEPNSMZ-UFWORHAWSA-N 340.257 4.078 30 50 EIEA O=C1CCCC2=C1[C@@H](c1cccnc1)Nc1ccc3ncccc3c12 4006105 DSKUKNRWSJYKGJ-OAQYLSRUSA-N 327.387 4.303 30 50 EIEA CC(C)(C)c1ccc(/C=N/N2CCN(Cc3ccccc3)CC2)cc1 19771386 RMYIUGFSRSMNJR-HAVVHWLPSA-N 335.495 4.136 30 50 EIEA O=C(/C=C/Nc1ccc([N+](=O)[O-])cc1Br)c1ccccc1 4981683 HISOOIPMPTYDFA-CMDGGOBGSA-N 347.168 4.166 30 50 EIEA Cc1ccc(C)c(-c2csc(NC(=O)[C@@H]3CCCO3)c2C#N)c1 13328632 TUEGMIKAIGULJQ-INIZCTEOSA-N 326.421 4.021 30 50 EIEA CC(=O)[C@]12O[C@]1(C)C[C@@H]1[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 253378337 CBOGURZXXNBKGU-XEUIBKFQSA-N 346.511 4.117 30 50 EIEA C/C(O)=N/[C@@H](Cc1c[nH]c2ccccc12)C(O)=Nc1cnc(C)s1 330031940 GKXUJMHOXOXEOX-HNNXBMFYSA-N 342.424 4.109 30 50 EIEA Cc1cc(C#N)ccc1Oc1ccc(OC[C@H]2C[N@]2CC2CC2)cc1 1875382179 TZQOYKFBVQDBGJ-JPYJTQIMSA-N 334.419 4.132 30 50 EIEA C=C(C)CSc1nc(N)c2c3c(sc2n1)CO[C@@](C)(CC)C3 447342 FVBRBCFOHWLIGZ-INIZCTEOSA-N 335.498 4.183 30 50 EIEA Cc1cc(Oc2ccccc2I)ccc1C#N 132591260 AWYUHDFZXPQJRW-UHFFFAOYSA-N 335.144 4.264 30 50 EIEA C#CCOc1ccc(CNc2ccc(OCC)cc2)cc1OCC 409121398 UZGPTVIZDBDXKA-UHFFFAOYSA-N 325.408 4.108 30 50 EIEA CC1CCN(c2oc([C@@H]3C[C@@H]3c3ccc(F)cc3)nc2C#N)CC1 1775977165 WSNRBUYVXGJFEF-HZPDHXFCSA-N 325.387 4.193 30 50 EIEA CCOc1ccccc1/C=N/n1c(-c2cccc(C)c2)n[nH]c1=S 5907018 YNEMCIPVERVYMO-XDHOZWIPSA-N 338.436 4.197 30 50 EIEA Sc1nnc(-c2ccc(Cl)cc2)n1N=C/C=C/c1ccccc1 252429472 SNYLSSXZGDASSB-AZLCPECLSA-N 340.839 4.435 30 50 EIEA O=[N+]([O-])c1cc2c(cc1/C=N/c1ccccc1C(F)(F)F)OCO2 58454 YOIYKBSJEGYGHI-FBCYGCLPSA-N 338.241 4.093 30 50 EIEA N#Cc1cc(-c2ccc(Cl)cc2)cn(Cc2ccccc2F)c1=O 1388553 DCVVRDXWRNPWJG-UHFFFAOYSA-N 338.769 4.228 30 50 EIEA COC(=O)c1ccc(/C=N/Nc2nc(-c3ccccc3)cs2)cc1 4412574 JNGGCUKAMAPQNX-YBFXNURJSA-N 337.404 4.043 30 50 EIEA FC(F)(F)C(=NN=C(C(F)(F)F)C(F)(F)F)C(F)(F)F 100042518 SZLJMGDRBNZIIE-UHFFFAOYSA-N 328.056 4.033 30 50 EIEA C[C@@H](NCCc1ccsc1Br)c1cccc(C#N)c1 1875319506 GAGOMPABSVSSBA-LLVKDONJSA-N 335.270 4.276 30 50 EIEA CC(C)(C)c1ccc(C2(CNc3cc[nH]c(=N)c3C#N)CCC2)cc1 2325861544 SYGFIQJWSLPMJQ-UHFFFAOYSA-N 334.467 4.197 30 50 EIEA Sc1nnc(-c2cccc(Cl)c2)n1/N=C/C=C/c1ccccc1 6192672 WNXMXIHAKAEEGC-CEGJKDKLSA-N 340.839 4.435 30 50 EIEA C[C@@H]1Cc2ccccc2N1c1cc(C#N)c2cc([N+](=O)[O-])ccc2n1 1458072558 APKJGRRZRJBTOL-GFCCVEGCSA-N 330.347 4.097 30 50 EIEA C[C@]12C/C(=C\O)C(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H]1CC[C@@]2(C)O 2082874922 ICMWWNHDUZJFDW-LCCQSAPYSA-N 332.484 4.401 30 50 EIEA O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccnc1)c1ccco1 5059786 FUULHFSDQJHOJM-ZHACJKMWSA-N 341.370 4.423 30 50 EIEA C=CCn1cc(CN(Cc2ccco2)Cc2cccs2)c(C)n1 55342618 VBRZXEGXYMVHEK-UHFFFAOYSA-N 327.453 4.234 30 50 EIEA CC(=O)[C@@H]1CC[C@@H]2[C@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@@H]3C(=O)C[C@@]12C 254102387 NUSUWEUUEXDJDY-PFECNILBSA-N 342.479 4.149 30 50 EIEA Cc1ccc2ncc(C#N)c(N3CCC(Cc4cccnc4)CC3)c2c1 330192447 XYJOWSRNXMOMGR-UHFFFAOYSA-N 342.446 4.269 30 50 EIEA COc1ccc(C(=O)/C=C/c2cc(Br)ccc2OC)cc1 4829473 FEYWOYZUKWZTIC-WEVVVXLNSA-N 347.208 4.362 30 50 EIEA O=C(O)c1cccc(-c2ccc(C=C3C(=O)c4ccccc4C3=O)o2)c1 4954121 URUNSVQRBWVLMH-UHFFFAOYSA-N 344.322 4.107 30 50 EIEA COC[C@H](Nc1cc(C)c(C#N)c2nc3ccccc3n12)c1ccco1 170654203 ROEGAKRIHGKUTL-INIZCTEOSA-N 346.390 4.060 30 50 EIEA CCn1cc(CN2CCC[C@@H]2c2nc3ccccc3s2)cc1C#N 77505009 YJWBVYAECGWKGP-QGZVFWFLSA-N 336.464 4.326 30 50 EIEA COc1cc(/C=C2\Oc3cc(C)c(Cl)c(C)c3C2=O)ccc1O 299738237 LWEMEEGSPSQGQI-NVNXTCNLSA-N 330.767 4.287 30 50 EIEA COc1ccc(/C=C/C(=O)C2CC2)cc1COc1ccccc1F 443036 UWSRJICNKVEMAG-UXBLZVDNSA-N 326.367 4.406 30 50 EIEA CC[C@H](C)Oc1ccc([C@@H]2CC(=O)NC3=C2C(=O)CC(C)(C)C3)cc1 4916441 QNUNGVJWXXIRMO-BBRMVZONSA-N 341.451 4.111 30 50 EIEA N#Cc1c([C@@H]2CCOC2)cc(-c2cc(Cl)ccc2Cl)nc1N 71745604 UTIOMUNNUWKRJX-SECBINFHSA-N 334.206 4.013 30 50 EIEA CCOc1cc(/C(O)=N/C(C)(C)c2ccc(F)cc2)ccc1OC 328590768 MTLLSXXAOBFZJD-UHFFFAOYSA-N 331.387 4.473 30 50 EIEA CC1=CCN(C(=O)c2ccc(-c3nc(C)cc(C)c3C#N)cc2)CC1 426515777 SWPFSLXOPFQTFF-UHFFFAOYSA-N 331.419 4.029 30 50 EIEA COc1ccc(Nc2oc(/C=C/c3ccccc3OC)nc2C#N)cc1 4839315 STYBDEZEAHYSNF-KPKJPENVSA-N 347.374 4.477 30 50 EIEA aggregator N#Cc1cc(C(=O)N2CC3(CCCCC3)[C@H]2c2ccccc2)ccn1 333766612 QMGOSHFZDBXPFD-LJQANCHMSA-N 331.419 4.101 30 50 EIEA CCC[C@@H]1CCc2c(sc(NC(=O)c3cccnc3)c2C#N)C1 1053429 UXDNCOJDPCRQCA-GFCCVEGCSA-N 325.437 4.172 30 50 EIEA COc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(Cl)cc2)c1 5911402 QDCWVJBKGBWMLX-VCHYOVAHSA-N 344.827 4.152 30 50 EIEA CC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccccc1 18155911 PMWXPUPDXYDMQY-OAQYLSRUSA-N 332.403 4.213 30 50 EIEA COc1ccc(/C(=N/Nc2ccccc2)c2ccccc2)cc1[N+](=O)[O-] 19880715 UKJXYHMMCPXIBO-LSDHQDQOSA-N 347.374 4.468 30 50 EIEA O=C1C=C(NCCc2c[nH]c3ccccc23)C[C@@H](c2ccccc2)C1 100657689 JVZDIYKOFUCDTQ-GOSISDBHSA-N 330.431 4.331 30 50 EIEA COc1ccc([C@H]2C[C@@H]2c2nc(C#N)c(N3CCC(C)CC3)o2)cc1 1857799194 QLHJFHXXJAADIH-SJORKVTESA-N 337.423 4.062 30 50 EIEA N#Cc1c(C(=O)N2CCCC[C@H]2c2cccc(O)c2)[nH]c2ccccc12 2325827106 VIRLFJBETGTNLK-IBGZPJMESA-N 345.402 4.113 30 50 EIEA CCN1C[C@H](c2ccccc2)NC1=NCc1ccc2ccccc2c1 2325864659 VIRQIMWNIGVDDX-OAQYLSRUSA-N 329.447 4.362 30 50 EIEA C[C@@H](N/C=C\C(=O)c1ccc(Br)cc1)c1ccccc1 8573603 MJQHYOMFEUPBSJ-YLGBQOPLSA-N 330.225 4.496 30 50 EIEA C=CCOC(=O)c1[nH]c2c(c1C)C(=O)C[C@@H](c1ccc(CC)cc1)C2 2469594 NJVYWHQRDJIEHT-INIZCTEOSA-N 337.419 4.141 30 50 EIEA N#Cc1cc(C(=O)Nc2ccc(F)cc2)n2ccc3ccccc3c12 2544919 RTROIFFZOZJKLY-UHFFFAOYSA-N 329.334 4.356 30 50 EIEA Cc1nc(C#Cc2ccnc(Cl)c2)c(C)n1-c1ccc(F)cc1 6716839 UPZWINBEAHDTLA-UHFFFAOYSA-N 325.774 4.076 30 50 EIEA investigational CCC[C@H]1CCc2c(sc(NC(=O)c3cc(C)on3)c2C#N)C1 13327327 HVFPBGYSRJLTRY-NSHDSACASA-N 329.425 4.074 30 50 EIEA Cc1ccccc1/C=N/N1CCN(Cc2cccc3ccccc23)CC1 19879677 BBHIAQPWOYXBJH-JJIBRWJFSA-N 343.474 4.300 30 50 EIEA CCc1ccc(C=Nn2c(S)nnc2-c2ccc(Cl)cc2)cc1 244701293 KDOYKSZKEHARTE-UHFFFAOYSA-N 342.855 4.332 30 50 EIEA Cc1cccc2oc(CC/N=C(/O)[C@H](c3cccnc3)C(C)C)nc12 330031865 FEQGGLWAOXDLJP-SFHVURJKSA-N 337.423 4.470 30 50 EIEA N#CC1(c2ccc(F)c(-c3cncc([C@@H](O)C(F)(F)F)c3)c2)CC1 1875303554 DCODSGXRMYUGJG-OAHLLOKOSA-N 336.288 4.039 30 50 EIEA COc1cc2c(cc1OC)C(=O)/C(=C\c1ccc(OC(F)F)cc1)C2 5720276 HBVJZZJWOXMQBO-QPEQYQDCSA-N 346.329 4.128 30 50 EIEA COc1ccc([C@@H]2CC(=O)C=C(Nc3cc(Cl)ccc3O)C2)cc1 17029052 PGOYVGRPVNBELQ-ZDUSSCGKSA-N 343.810 4.497 30 50 EIEA C#CCCC1(CCC(=O)N2C[C@H](c3ccccc3)[C@@H]3CCC[C@@H]32)N=N1 952881047 KMOQAPXAHDLUNR-OTWHNJEPSA-N 335.451 4.137 30 50 EIEA Cc1ccc(C(=O)O/N=C(\N)Cc2cccc3ccccc23)cc1C 4885434 FGXNTEICPPLDMY-UHFFFAOYSA-N 332.403 4.128 30 50 EIEA C=CCSc1nc(-c2cccc(OC)c2)nc2c1COC(C)(C)C2 5303070 BSGFYOPGZIIKSB-UHFFFAOYSA-N 342.464 4.282 30 50 EIEA O/N=C/c1ccc(OCc2ccc(Cl)cc2)c(Br)c1 6926351 IUVVHAPWTZVFRB-CAOOACKPSA-N 340.604 4.490 30 50 EIEA Cc1ccc(-c2c(C)sc(NC(=O)CCCC(=O)O)c2C#N)cc1 17071530 NLSXENVSJIJYNT-UHFFFAOYSA-N 342.420 4.097 30 50 EIEA CCc1cc(C#N)ccc1NC(=O)c1ccc(CN2CCC[C@@H]2C)cc1 65531172 DCZJDWJFVHXMDL-INIZCTEOSA-N 347.462 4.357 30 50 EIEA N#Cc1cccc(-c2cc(C(=O)N3CCC4(CCCCC4)C3)on2)c1 278918467 AYSQIZUMUMEZIS-UHFFFAOYSA-N 335.407 4.010 30 50 EIEA Cc1ncc(N=C(O)c2cnn(C(C)(C)C)c2C(F)(F)F)s1 330397887 HFXHDCDQHRJCHD-UHFFFAOYSA-N 332.351 4.058 30 50 EIEA Cc1ccc(OCC(=O)Nc2sc3c(c2C#N)CCCC3)cc1C 2864542 CZHABHUZEJECPY-UHFFFAOYSA-N 340.448 4.133 30 50 EIEA C=CCc1ccc(OC(=O)Nc2ccc(C)cc2[N+](=O)[O-])c(OC)c1 4799743 DGWAVDHODUNERJ-UHFFFAOYSA-N 342.351 4.251 30 50 EIEA CCCCCCCC[C@H](O)/C=C/C=C/C=C\[C@H](O)CCCC(=O)O 64858050 NGTXCORNXNELNU-HSWWGKEZSA-N 338.488 4.382 30 50 EIEA in-vitro Cc1oc2ccccc2c1C/N=C(/O)N1CC(C)(C)[C@@H]1[C@H]1CCCO1 329506668 AQCMHHXIFWUPHE-MSOLQXFVSA-N 342.439 4.045 30 50 EIEA N#Cc1cc(C(=O)N2CC3(CCCCC3)[C@@H]2c2ccccc2)ccn1 333766608 QMGOSHFZDBXPFD-IBGZPJMESA-N 331.419 4.101 30 50 EIEA C=C1C[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@]1(O)C(C)=O 1857795364 CAHSRYQWSFJFGS-NPQLIOMISA-N 342.479 4.005 30 50 EIEA Clc1ccc(/C=N/N2CCN(c3ccc(Cl)cc3)CC2)cc1 1740240 SNKAXUOQCWMCII-DEDYPNTBSA-N 334.250 4.150 30 50 EIEA CC(=O)O[C@@H]1CC[C@@H]2[C@@H]3[C@H](CC[C@@]12C)[C@H]1CCC(=O)C=C1C[C@H]3C 257356533 IVCRCPJOLWECJU-MDXNBARUSA-N 330.468 4.306 30 50 EIEA C=C1C[C@@H]2CC[C@H](C1)N2Cc1csc(-c2cccc(C(=O)O)c2)n1 659801256 CODLVENJADDTPX-CALCHBBNSA-N 340.448 4.191 30 50 EIEA C[C@H](NC(=O)N(CCC#N)c1ccccc1F)[C@@H](C)c1ccccc1 170616164 AWOFNOKAKIAHGH-CVEARBPZSA-N 339.414 4.448 30 50 EIEA C[C@@H](NC(=O)Nc1ccc(Oc2ccccc2)c(C#N)c1)c1ncco1 1875330186 RLUKVCRWMCADPM-CYBMUJFWSA-N 348.362 4.221 30 50 EIEA O=C1C(Cl)=C(c2ccccc2)C(=O)C(Cl)=C1c1ccccc1 1703290 IJUJYRJLDUZIBE-UHFFFAOYSA-N 329.182 4.438 30 50 EIEA COc1c(C)cccc1C(=O)Nc1sc2c(c1C#N)CCCC2 4842729 DFLVGHRXBRWZTI-UHFFFAOYSA-N 326.421 4.068 30 50 EIEA O/N=C/c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1 5738723 LXLJFLXQUQNAHU-VCHYOVAHSA-N 342.196 4.110 30 50 EIEA CCC(Nc1ccccc1O)=C1C(=O)CC(c2ccccc2)CC1=O 100509821 VLVSMTNJQKGVTN-UHFFFAOYSA-N 335.403 4.184 30 50 EIEA CC1CCN(c2oc([C@H]3C[C@@H]3c3ccc(F)cc3)nc2C#N)CC1 1775977159 WSNRBUYVXGJFEF-CVEARBPZSA-N 325.387 4.193 30 50 EIEA C[C@@]12CCC3=CC(=O)CC[C@]3(C)[C@H]1CC[C@@]1(C)[C@H]2CC[C@H]1C(=O)CO 1857533483 OZKHZCRNQRVNGM-APMQKACMSA-N 344.495 4.086 30 50 EIEA N#Cc1cc(Cl)ccc1COc1cnn(Cc2ccc(F)cc2)c1 1875327883 OHSCIOFOPJILCC-UHFFFAOYSA-N 341.773 4.175 30 50 EIEA CCOc1ccccc1C(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2 315014 AOZYOKNGSQYDKA-GFCCVEGCSA-N 340.448 4.396 30 50 EIEA N#Cc1c(-c2ccc(Cl)cc2)cc(C2CC2)nc1SCC(=O)O 240286 LFZVEAGPYVUJOO-UHFFFAOYSA-N 344.823 4.328 30 50 EIEA Cc1ccc(/C=N/n2c(S)nnc2-c2ccc(Cl)cc2)cc1 1288519 QMEZVSBIPYINKF-VCHYOVAHSA-N 328.828 4.078 30 50 EIEA CC(=O)[C@]12O[C@@]1(C)C[C@H]1[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 118919423 CBOGURZXXNBKGU-PFNZFSBPSA-N 346.511 4.117 30 50 EIEA Cc1nc(-c2ccc(Br)cc2)nn1CCCC(C)(C)C#N 170650902 BXLIDNVRLWESMD-UHFFFAOYSA-N 347.260 4.346 30 50 EIEA C[C@@H](NCc1ccc(C#N)cc1Br)c1ccc(C#N)cc1 408513865 FENDXRQAJPSVKU-GFCCVEGCSA-N 340.224 4.043 30 50 EIEA Cc1ccc(C(=O)/C=C/Nc2ccn(Cc3ccccc3F)n2)cc1 2794301 ZLYVCFSBMNXKGE-ZRDIBKRKSA-N 335.382 4.187 30 50 EIEA N#Cc1ccccc1Sc1ccccc1C(=O)Nc1ccccn1 4842703 IQVUJYMMIJTTOV-UHFFFAOYSA-N 331.400 4.357 30 50 EIEA C=CCc1cc(CN(C)Cc2csc(C)n2)cc(OC)c1OCC 820505573 AGTIZHCLDFWEES-UHFFFAOYSA-N 346.496 4.219 30 50 EIEA O=C(NCCc1ccccc1F)c1ccc(C#Cc2ccccc2)cc1 2983429 ISOXWJYFSKJGAB-UHFFFAOYSA-N 343.401 4.198 30 50 EIEA COc1ccccc1/C=N/Nc1ncnc2sc3c(c12)CCCC3 4949058 LNPSRFXXZUNRRF-UFFVCSGVSA-N 338.436 4.025 30 50 EIEA CCc1c(C)nc(S[C@H](C(=O)O)c2ccccc2)c(C#N)c1C 4973875 AQQRHQRTRXHWHV-INIZCTEOSA-N 326.421 4.051 30 50 EIEA Cc1ccc(/C=N/n2c(S)nnc2-c2ccccc2Cl)cc1 5968172 SVIMODIARCZUGE-VCHYOVAHSA-N 328.828 4.078 30 50 EIEA C=CCOC(=O)[C@@H]1CC=CC[C@H]1C(=O)Nc1cccc2ccccc12 2913695 OLRXWLKBAIDFJP-QZTJIDSGSA-N 335.403 4.090 30 50 EIEA C=CCOc1ccc(CNc2ccc(N3CCCC3)cc2)cc1OC 4649737 YQFNXMXSCBVQME-UHFFFAOYSA-N 338.451 4.472 30 50 EIEA COc1ccc(/C=N/Nc2nc(-c3ccc(F)cc3)cs2)cc1 16837137 ZHXNDFNLDXEJRH-VXLYETTFSA-N 327.384 4.404 30 50 EIEA CCCCC[C@H](O)/C=C/[C@H]1C=CC(=O)[C@H]1C/C=C\CCCC(=O)O 27639038 MYHXHCUNDDAEOZ-UKUWKSPLSA-N 334.456 4.056 30 50 EIEA in-vitro N#Cc1ccccc1C(=O)N1CCC[C@@H](CCc2ccc(F)cc2)C1 71746610 AYOHCHGFKVSORM-KRWDZBQOSA-N 336.410 4.182 30 50 EIEA CC(C)(C)CN/C=C1\Nc2ccc(Br)c(Cl)c2C1=O 100523007 PYLZMBNQRSGSAL-POHAHGRESA-N 343.652 4.188 30 50 EIEA CC(C)N(C)C[C@H](C)/N=C(O)/C=C/c1cc(Br)cs1 328596381 LVVZKSSKVIBNNQ-QRGHLMKCSA-N 345.306 4.209 30 50 EIEA CCCCC/C=C\CC(=O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)O 4632131 SJVWVCVZWMJXOK-NOJHDUNKSA-N 334.456 4.367 30 50 EIEA endogenous,in-man CN(C)/C=C\C(=O)c1ccc(Oc2cccc(Cl)c2C#N)cc1 12340086 TTWCBSZHMSVJBI-KHPPLWFESA-N 326.783 4.262 30 50 EIEA COc1cccc(N/C(S)=N\[C@H](C)c2ccc(OC)c(OC)c2)c1 13519575 ZBCDYAWEIJXMSR-GFCCVEGCSA-N 346.452 4.171 30 50 EIEA Cc1ccc(-c2cnc(N/C(O)=N/[C@@H]3C[C@H]4CC[C@H]3O4)s2)c(C)c1 328596000 NEHINOFZDHVEKO-BPLDGKMQSA-N 343.452 4.073 30 50 EIEA Cc1ccccc1-c1n[nH]c(=S)n1/N=C/c1ccc(Cl)cc1 1294993 OVVHOUUQZCVMOA-VCHYOVAHSA-N 328.828 4.452 30 50 EIEA N#Cc1cccc(-c2csc(NC(=O)c3cccnc3C3CC3)n2)c1 242147446 WRWWANWRKZFXOH-UHFFFAOYSA-N 346.415 4.206 30 50 EIEA Cc1cc(C=C2C(=O)c3ccccc3C2=O)c(C)n1-c1ccc(O)cc1 315860 QBONIWPFFXNTJQ-UHFFFAOYSA-N 343.382 4.262 30 50 EIEA CCCCOc1ccc(/C=N/NC(=S)Nc2ccc(F)cc2)cc1 2597710 YOZSJSFAWRLZQS-DEDYPNTBSA-N 345.443 4.325 30 50 EIEA CC1(C)CC(=O)C2=C(C1)NC(=O)C[C@@H]2c1cccc(Cl)c1Cl 4488848 DGBYZCFHSTVHAT-SNVBAGLBSA-N 338.234 4.240 30 50 EIEA O=C1/C(=C/c2ccc([N+](=O)[O-])c(O)c2)Oc2ccc3ccccc3c21 1775964973 OEWCVJYNDUOEQR-YVLHZVERSA-N 333.299 4.070 30 50 EIEA N#Cc1c(Br)cccc1N1C[C@H]2C[C@H]1c1ccccc12 2325828093 YOCSNJHRNQEEDK-DIFFPNOSSA-N 325.209 4.369 30 50 EIEA Cc1c(CCC(C)C)c(-n2ccnc2)n2c(nc3ccccc32)c1C#N 85751 VICOLIDMSHIBIZ-UHFFFAOYSA-N 343.434 4.442 30 50 EIEA C=C(C)C(=O)Nc1ccc2cc(-c3ccccc3)c(=O)n(CC)c2c1 2171047 LOIFWFLTPXMOFR-UHFFFAOYSA-N 332.403 4.203 30 50 EIEA C=CCC1(CC=C)CCCN1Cc1nc(COc2ccccc2)no1 11934937 GHTANXIMJKOTOY-UHFFFAOYSA-N 339.439 4.135 30 50 EIEA COc1ccc(-c2nc(CN3CCC(C#N)CC3)c(C)o2)c(C)c1C 71779885 PMQJHIARJQUYGO-UHFFFAOYSA-N 339.439 4.011 30 50 EIEA Cc1cc(Cl)ccc1O[C@@H](C)C(=O)Nc1ccc(CC#N)cc1 100169 AHUYHWFGXXPXJM-ZDUSSCGKSA-N 328.799 4.121 30 50 EIEA C[C@H](c1cccc(C#N)c1)N1CCC[C@@H](c2cc(C(F)(F)F)n[nH]2)C1 332266446 FTMGRLVIAPRNBU-IUODEOHRSA-N 348.372 4.241 30 50 EIEA Oc1ccc2ccccc2c1/C=N/NC(=S)Nc1ccc(F)cc1 2506469 MJHXCBZGQVTSOC-RGVLZGJSSA-N 339.395 4.005 30 50 EIEA CCOC(=O)[C@H]1C(=O)C=C(c2ccc(C)cc2)C[C@@H]1c1ccccc1 66746 UOGLSKXPKAPSBV-TZIWHRDSSA-N 334.415 4.314 30 50 EIEA Cc1ccc(/C=N/n2cnc3sc(C)c(-c4ccccc4)c3c2=O)o1 351597 CDXYQGVXLVKAQC-UFFVCSGVSA-N 349.415 4.217 30 50 EIEA C[C@@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccc(CC#N)cc1 12380802 JJRWXDKOADHCDR-OAHLLOKOSA-N 330.387 4.312 30 50 EIEA Cc1cccc2sc(/N=C(\O)CN3CCc4ccccc4C3)nc12 34779355 FSSMYPQWQWZZOO-UHFFFAOYSA-N 337.448 4.251 30 50 EIEA CSCCCCC(=O)N1CCCc2c(N=C(C)O)ccc(C)c21 328587695 FJONSIGCQVWGKM-UHFFFAOYSA-N 334.485 4.415 30 50 EIEA CC(C)(C)c1ccc(SC/C(O)=N/CCc2ccc(O)nc2)cc1 328592054 SGTGIOCUVXMVPH-UHFFFAOYSA-N 344.480 4.376 30 50 EIEA N#CC1(c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)CCCC1 468002 XWJYOLJQNYJJMN-UHFFFAOYSA-N 335.363 4.182 30 50 EIEA Cc1ccc(NC2=C(N3CCCCC3)C(=O)c3ccccc3C2=O)cc1 3904081 SRBBCQOOXRLZOZ-UHFFFAOYSA-N 346.430 4.184 30 50 EIEA C=C(C)COc1cccc(NC(=O)N[C@@H](CCC)c2nccn2C)c1 299768390 UTOROHJCMGDYCR-KRWDZBQOSA-N 342.443 4.038 30 50 EIEA C[C@H]1CCN(C(O)=Nc2cn(C)nc2-c2ccccc2)CC12CCC2 329511337 CAVUXVUSFWJSHL-HNNXBMFYSA-N 338.455 4.145 30 50 EIEA O=C1C(Oc2ccccc2)=C(Oc2ccccc2)C(=O)c2ccccc21 402480 HOLXCWXMWHRROR-UHFFFAOYSA-N 342.350 4.435 30 50 EIEA Cc1ccc([C@H](C)NC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1C 2101203 QWKLYUJFICQLLG-VIFPVBQESA-N 345.258 4.314 30 50 EIEA COc1ccc(Br)cc1/C=C/C(=O)c1ccc(F)cc1 5068571 SRGJILFYOXNCGV-XBXARRHUSA-N 335.172 4.493 30 50 EIEA C=CCn1c(CN2CCc3n[nH]c([C@@H](C)CC)c3C2)nc2ccccc21 20294163 DDSLYTZBLGPKEL-HNNXBMFYSA-N 349.482 4.017 30 50 EIEA C=CCc1ccccc1OCCCOc1c(OC)cccc1OC 2984191 RTIYPZDTMHVILY-UHFFFAOYSA-N 328.408 4.280 30 50 EIEA C=CCn1cc(CNC(C)(C)CNc2cccc(Cl)c2)c(C)n1 55042501 WSRWXSDSEHYLSR-UHFFFAOYSA-N 332.879 4.011 30 50 EIEA C=CCN(Cc1ccccc1OC)C(=O)c1ccccc1NC(C)C 55054693 GPWSFMUUYWMRJH-UHFFFAOYSA-N 338.451 4.344 30 50 EIEA CC(/C=N/N1C(=O)c2ccccc2C1=O)=C\c1ccc(C(C)C)cc1 294332 MLFNJSLFTCWMII-LJMWNDBKSA-N 332.403 4.495 30 50 EIEA CCn1c(Cc2ccccc2)nnc1SCc1ccc(C#N)cc1 620490 HXYCAHGRZCVYRG-UHFFFAOYSA-N 334.448 4.053 30 50 EIEA CCn1cc(-c2cc(-c3cccnc3)c(C#N)c(N)n2)c2ccccc21 71765512 CHAVYYQJNOYSQX-UHFFFAOYSA-N 339.402 4.239 30 50 EIEA N#C[C@@H]1CCCN(C(=O)Nc2cc(Cl)cc(-c3ccncc3)c2)C1 1875317950 HJQPXGRKLLPKEC-ZDUSSCGKSA-N 340.814 4.169 30 50 EIEA O=C1CC(c2cccc(Cl)c2)CC(=O)C1=CNc1ccccc1 442544 PYTFLCMNFGRFDT-UHFFFAOYSA-N 325.795 4.352 30 50 EIEA CCSC1=N[C@H](c2ccc(C)cc2)C2=C(N1)c1ccccc1C2=O 1406960 IYYIYOJUKRZBBK-QGZVFWFLSA-N 334.444 4.356 30 50 EIEA O=C1C[C@H](c2ccccc2)CC(Nc2ccccc2C(=O)O)=C1Cl 5224597 DUDBSNUOWCTOLM-CYBMUJFWSA-N 341.794 4.394 30 50 EIEA CCc1n([C@H](/C(C)=N/O)c2ccccc2)c(-c2ccccc2)c(C)[n+]1[O-] 5471868 BQCOZPJAWPMGKK-INKLHFNDSA-N 349.434 4.099 30 50 EIEA N#Cc1c(Br)cccc1OC(C(F)(F)F)C(F)(F)F 169725836 GDHHUXOOYKDGFD-UHFFFAOYSA-N 348.040 4.193 30 50 EIEA CC1(C)OB(c2ccc(Oc3c(F)cccc3F)cc2)OC1(C)C 203642108 NCTTYXHQBOVUNY-UHFFFAOYSA-N 332.155 4.056 30 50 EIEA CN1CCC(/C(O)=N/[C@H]2C[C@H](c3cccc(C(F)(F)F)c3)C2)CC1 328588478 PZCIKCNKKOWXHR-KOMQPUFPSA-N 340.389 4.250 30 50 EIEA Nc1nc(-c2ccccc2)cn1/N=C/c1ccc(Cl)cc1Cl 438294 PLIJWHJNULECHN-AWQFTUOYSA-N 331.206 4.321 30 50 EIEA CCc1ccc(-c2c(C)sc(NC(=O)[C@@H]3CCCO3)c2C#N)cc1 13328078 RKQBZFRRSLFTAR-INIZCTEOSA-N 340.448 4.275 30 50 EIEA C#CCCC1(CCOc2cc3oc(=O)cc(C)c3cc2Cl)N=N1 2325891332 AEQBOEFFGKFIRV-UHFFFAOYSA-N 330.771 4.099 30 50 EIEA CCCCC[C@H](O)C/C=C1/C(=O)C=C[C@H]1C/C=C\CCCC(=O)O 13533036 TUXFWOHFPFBNEJ-WZWUSEDTSA-N 334.456 4.200 30 50 EIEA in-vitro C=CCc1ccc(C(=O)N2CCO[C@@H](c3ccc(Cl)cc3)C2)cc1 67954897 DLOBUCZNRFXKMP-LJQANCHMSA-N 341.838 4.282 30 50 EIEA C[C@@H](CC#N)Sc1ccccc1NC(=O)N1C[C@H]2CCC[C@H]2C1 123440499 ZUJCLTWYFUOGTK-SOUVJXGZSA-N 329.469 4.345 30 50 EIEA CC1(C)CC(=O)C(=C/C=C/C=C/C2=C(O)CC(C)(C)CC2=O)C(=O)C1 146777993 ZEJKWWKIJVWXFZ-KQQUZDAGSA-N 342.435 4.185 30 50 EIEA O=C(/C=C/c1ccccn1)c1ccc(NC(=O)c2cccs2)cc1 4793464 FNQMPKZOPCLPHB-ZHACJKMWSA-N 334.400 4.292 30 50 EIEA CCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2cccc(C)c2)c1 5906931 DRRBNTKLCNDBKT-XDHOZWIPSA-N 338.436 4.197 30 50 EIEA C=CCN(CC=C)C(=O)c1c(-c2c(F)cccc2Cl)noc1C 16603896 OODGJLLZEOFFMY-UHFFFAOYSA-N 334.778 4.257 30 50 EIEA Cc1ccsc1CN(Cc1ccc(C#CCO)s1)C1CCCC1 55344280 BIROEZPJVBNTIY-UHFFFAOYSA-N 345.533 4.407 30 50 EIEA CC1(C)OB(c2cc3cc(C(F)(F)F)ccc3s2)OC1(C)C 169990134 PTGDBDNGKFAFLZ-UHFFFAOYSA-N 328.164 4.219 30 50 EIEA in-vitro C=C(OC)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)C3=CC[C@@]21C 257355708 CDDWHDDTCIDDRY-IWTFSIHTSA-N 342.479 4.330 30 50 EIEA CC(=O)[C@@H]1[C@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]21C 257358760 WFEIIAIREWCXNS-LLFWWXHZSA-N 342.479 4.149 30 50 EIEA CCCCCOc1cc(/C=C/C(=O)c2cc(C)on2)ccc1OC 328593163 LZIVLBCGENMDON-VQHVLOKHSA-N 329.396 4.457 30 50 EIEA C=CCN1C(=O)S/C(=C\c2cccn2-c2ccc(Cl)cc2)C1=O 1015270 AHIXMDIYPQNTQL-PTNGSMBKSA-N 344.823 4.353 30 50 EIEA O=C(/C=C/c1ccc(Br)cc1)c1cccc([N+](=O)[O-])c1 5073281 NCFYZZLTCITPSU-RMKNXTFCSA-N 332.153 4.253 30 50 EIEA C[C@@H](c1cccc(CN2CCC(C#N)(c3ccccc3)CC2)c1)N(C)C 216432289 UWTGUAOTQRAKMW-IBGZPJMESA-N 347.506 4.367 30 50 EIEA Cc1nn(C)c(C)c1/C(O)=N/[C@@H](COc1ccccc1)c1ccccc1 328589527 NURRGCPARHVOGM-IBGZPJMESA-N 349.434 4.162 30 50 EIEA O/C(=N/Cc1nc2cc(Br)ccc2o1)C(C1CC1)C1CC1 329191327 RJRAJAYCBPDVEZ-UHFFFAOYSA-N 349.228 4.483 30 50 EIEA Cc1ccc(C(=O)C[n+]2cc(Br)cc3ccccc32)cc1 1830088 XREVPVXTDKKQGY-UHFFFAOYSA-N 341.228 4.081 30 50 EIEA CCCOc1ccc(C(=O)Nc2sc3c(c2C#N)CCC3)cc1 2590931 QIBOSPKPXDSVKO-UHFFFAOYSA-N 326.421 4.150 30 50 EIEA C=CCc1ccc(OCCCCOc2cccc(C=O)c2)c(OC)c1 2985017 VDDWVCARAJCQOA-UHFFFAOYSA-N 340.419 4.474 30 50 EIEA C[S@@](=O)Cc1cc(NC/C=C/c2ccc(C#N)cc2)ccc1Cl 170594051 RSKQDSWZZQANDC-SLOGNQAFSA-N 344.867 4.215 30 50 EIEA CC(=O)[C@@H]1[C@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C 257358759 WFEIIAIREWCXNS-DGCUILNZSA-N 342.479 4.149 30 50 EIEA Cc1ccccc1C1(/C(O)=N/[C@@H]2COc3ccccc3C2=O)CCC1 329976792 ZAYCWFBQLXAMGQ-QGZVFWFLSA-N 335.403 4.017 30 50 EIEA CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](C)C2)[C@H]1c1ccccc1 17016728 FQLMAIUTXHMSQM-JLCFBVMHSA-N 346.430 4.459 30 50 EIEA Cn1c([C@H](C#N)C(=O)c2cc3c(s2)CCCC3)nc2ccccc21 123439542 BFAVPFLBLVICRO-CYBMUJFWSA-N 335.432 4.004 30 50 EIEA COc1cccc(Nc2nnc(S[C@@H]3CC[C@H](C#N)C3)s2)c1 253428895 LOUGKXLLRDJHMP-GXFFZTMASA-N 332.454 4.075 30 50 EIEA Oc1ccc(Br)cc1C=Nc1cccc2cccnc12 254524816 PRMRIQSTCMMWGE-UHFFFAOYSA-N 327.181 4.454 30 50 EIEA C#CCCC1(CCC(=O)N2CC3(CCCC3)[C@H]2c2ccccc2)N=N1 952881714 PODYYAHZXUWVTQ-LJQANCHMSA-N 335.451 4.486 30 50 EIEA C=C(Cl)COc1cc2oc(=O)c3c(c2cc1Cl)CCCC3 315820 HXJAMXJFXSPGNE-UHFFFAOYSA-N 325.191 4.457 30 50 EIEA C=CC[C@H]1CC=C[C@H](C)N1Cc1c[nH]nc1-c1ccc(OC)c(F)c1 1565515149 SGZDOWFVTSVKGL-YOEHRIQHSA-N 341.430 4.320 30 50 EIEA Cc1ccc(C(=O)/C=C/c2cc(Cl)cc3c2OCOC3)c(O)c1 4772739 TVHJNPLUVOGNAC-HWKANZROSA-N 330.767 4.117 30 50 EIEA CSc1nc(NCc2ccco2)c(C#N)c(-c2ccc(C)cc2)n1 5607397 VVSBDRCBYDWMFN-UHFFFAOYSA-N 336.420 4.251 30 50 EIEA N#CCCN(C(=O)[C@H]1CCC(F)(F)C1)C12CC3CC(CC(C3)C1)C2 239782569 CPHFVYZFCJCFEY-KUNBBXKYSA-N 336.426 4.133 30 50 EIEA CCOC(=O)[C@H]1C(=O)C=C(/C=C/c2ccco2)C[C@@H]1c1ccccc1 5067591 NNXQOKQHXMPRDJ-FKDVYQRFSA-N 336.387 4.155 30 50 EIEA biogenic C#CCCC1(CCC(=O)N[C@@H]2CC(C)(C)Cc3oc(C)cc32)N=N1 952881586 OHWDAPBAPHWUFA-OAHLLOKOSA-N 327.428 4.073 30 50 EIEA CSC1=N/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)S1 4755435 PYMFHTPHWKDOTF-WQLSENKSSA-N 346.389 4.188 30 50 EIEA C=CCCSc1nc2scc(-c3cccs3)c2c(=O)n1C 170635129 HOJYSEMTZORBBE-UHFFFAOYSA-N 334.491 4.392 30 50 EIEA CCOC(=O)[C@H](C#N)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 394866 CHZJQUIIMIBQFQ-AWEZNQCLSA-N 331.456 4.233 30 50 EIEA O=S(=O)(/N=C(\O)c1cccc2ccccc12)c1ccc(Cl)cc1 616966 KXRNNPHBRHLCFK-UHFFFAOYSA-N 345.807 4.187 30 50 EIEA CCC1([C@](O)(C#CCN2CCCCC2)c2ccccc2)CCCC1 1234561 IPOLUNCXWXXHAX-QFIPXVFZSA-N 325.496 4.334 30 50 EIEA COc1ccccc1C(=O)ON=C1c2ccccc2-c2ccccc21 2893308 GEPKWJCNDLTAMZ-UHFFFAOYSA-N 329.355 4.285 30 50 EIEA aggregator,biogenic COc1ccc(NC(=S)N/N=C/C(C)=C\c2ccccc2)cc1 4231413 WXZWLDGUJVVDAE-WROMKANLSA-N 325.437 4.071 30 50 EIEA CCCCc1ccc(-n2c(N)c(C#N)c3nc4ccccc4nc32)cc1 5927376 VDUWAEMFGOMUTM-UHFFFAOYSA-N 341.418 4.370 30 50 EIEA C=CCOc1ccccc1CN1CCN(c2cc(C)ccc2C)CC1 55292061 KFCSHSHJYOOSTM-UHFFFAOYSA-N 336.479 4.190 30 50 EIEA O=C1CCCC2=C1[C@@H](c1cccs1)[C@@H]1C(=O)c3ccccc3C1=N2 100083742 VNQPVGLEMOTYAH-MSOLQXFVSA-N 333.412 4.154 30 50 EIEA CCCC[C@H](C)C(O)=Nc1ccc(CS(C)(=O)=O)c(Cl)c1 330032075 HVHMRHALELYDCL-NSHDSACASA-N 331.865 4.299 30 50 EIEA Oc1cccc(/C=N/c2ccc(/N=C/c3cccc(O)c3O)cc2)c1O 566853 DPDBMWILIJNKFU-XHQRYOPUSA-N 348.358 4.010 30 50 EIEA Cc1ccccc1[C@@H]1CC(=O)NC2=C1C(=O)C[C@H](c1cccs1)C2 6819547 VCDKESGYAWSRIZ-HIFRSBDPSA-N 337.444 4.061 30 50 EIEA CCN(CC)c1ccc2nc3c4ccccc4c(=O)c(C#N)c-3oc2c1 96029562 DOIVGWIGBQTTHP-UHFFFAOYSA-N 343.386 4.164 30 50 EIEA in-vitro CCc1c(C)sc(NC(=O)CCc2ccc(OC)cc2)c1C#N 253699 OXQMGCPMBHSNMD-UHFFFAOYSA-N 328.437 4.071 30 50 EIEA CCCNC(=O)c1ccsc1/N=C/c1cc(Cl)ccc1OC 6399686 MUEPJKGKAPGXAZ-VXLYETTFSA-N 336.844 4.301 30 50 EIEA C=CCOc1ccccc1CN(CC)Cc1cnn(CCC)c1C 55413788 RTUHGUJLDMPECX-UHFFFAOYSA-N 327.472 4.188 30 50 EIEA COc1ccc(C2=C(Nc3cc(C)on3)c3ccccc3C2=O)cc1 2549767 WBABJRGVKOEJRK-UHFFFAOYSA-N 332.359 4.168 30 50 EIEA CC(C)c1ccc(/C=C/C(=O)c2ccc(OS(C)(=O)=O)cc2)cc1 4118306 YSOIUAUGEVHNLW-AWNIVKPZSA-N 344.432 4.045 30 50 EIEA Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)c1ccc2c(c1)OCO2 6526599 TZUMHGNAWOBUHF-MDZDMXLPSA-N 346.386 4.114 30 50 EIEA biogenic,in-vitro N#Cc1c(-c2cccnc2)cc(-c2cccc(C(F)(F)F)c2)nc1N 67974633 UCOMCDLZTXWWMO-UHFFFAOYSA-N 340.308 4.283 30 50 EIEA N#CCc1ccc(C(=O)N2CCC(c3ccc(F)c(F)c3)CC2)cc1 270334686 YRWCMMDLPPJTOU-UHFFFAOYSA-N 340.373 4.051 30 50 EIEA N#C[C@@H](C(=O)c1ccc(Cl)cc1Cl)c1nc2ccccc2[nH]1 86638 FPFJTOZAZJMXNZ-NSHDSACASA-N 330.174 4.360 30 50 EIEA C=CCn1cnc2scc(-c3ccc(OCCC)cc3)c2c1=O 1911983 QDUDMTQFQPFOSQ-UHFFFAOYSA-N 326.421 4.100 30 50 EIEA O=C(C[n+]1ccc(-c2ccc3ccccc3c2)nc1)c1ccccc1 5735239 ZXRBQABZGWPKJX-UHFFFAOYSA-N 325.391 4.072 30 50 EIEA N#Cc1cc(F)c(C(=O)Nc2ccccc2CC(F)(F)F)c(F)c1 153403309 NFJKIMBNYKDYQT-UHFFFAOYSA-N 340.251 4.194 30 50 EIEA CCOC(=O)[C@@H]1C(=O)C=C(c2cccc(F)c2)C[C@H]1c1cccs1 170620011 KFKHXWOPDPTCRT-YJBOKZPZSA-N 344.407 4.207 30 50 EIEA Cc1ccc(C)c(OC2CCN(C(=O)c3ccc(C#N)cc3C)CC2)c1 178616128 ZAHORBWFVAZISJ-UHFFFAOYSA-N 348.446 4.167 30 50 EIEA Cc1c(C(C)C)c(=O)c2ccccc2n1Cc1ccc(F)cc1C#N 225825067 IPMMYYSYIFWMJF-UHFFFAOYSA-N 334.394 4.492 30 50 EIEA OC(=Nc1ccccc1O[C@H]1CCOC1)c1cc(O)c2ccccc2c1 328594298 VMVLSTVQGCVHIZ-INIZCTEOSA-N 349.386 4.349 30 50 EIEA C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]21CCC(=O)O1 1857524355 UJVLDDZCTMKXJK-RGRLZIOBSA-N 340.463 4.370 30 50 EIEA N#Cc1cccc(CN[C@@H](CC(=O)O)c2ccc3ccccc3c2)c1 2325709129 VXTXSRAVSOMWIY-FQEVSTJZSA-N 330.387 4.017 30 50 EIEA N#CC[C@@H]1c2ccccc2CCN1C(=O)Nc1cccc(Cl)c1 1391574 HKTNJZADJOHHLM-QGZVFWFLSA-N 325.799 4.385 30 50 EIEA CCOC(=O)[C@H]1S/C(=N/c2ccc(Cl)c(Cl)c2)N=C1C 17195455 KJBNRWAVJKJRJE-ZDQRYUTBSA-N 331.224 4.120 30 50 EIEA C=CCc1cccc2cc(C(=O)N[C@@H](C)c3ccccc3)c(=O)oc12 105747 PNHQCDKQSDBGIV-AWEZNQCLSA-N 333.387 4.013 30 50 EIEA C=CCC(CC=C)(NC(=O)c1ccccc1[N+](=O)[O-])c1ccccc1 125520 LGZOGZXICJCFKN-UHFFFAOYSA-N 336.391 4.372 30 50 EIEA C(=N/Nc1nnc(-c2ccccc2)c(-c2ccccc2)n1)\c1ccco1 4989709 AYCFUROXFANGDG-KGENOOAVSA-N 341.374 4.245 30 50 EIEA COc1cc(NC2=CC(=O)C[C@@H](c3ccc(C)cc3)C2)cc(OC)c1 6546568 FPHMHMMXWSQJPM-INIZCTEOSA-N 337.419 4.455 30 50 EIEA CC1(C)Cc2nc(-c3ccccc3)nc(SCCCC#N)c2CO1 12384533 MHLFGBRGFASTLX-UHFFFAOYSA-N 339.464 4.391 30 50 EIEA Clc1ccc(/C=N/N2CCN(Cc3ccccc3Cl)CC2)cc1 19790562 VAEYKRLNDAXEIH-FYJGNVAPSA-N 348.277 4.145 30 50 EIEA Cc1ccc(-c2cnc(N/C(O)=N/[C@H]3C[C@H]4CC[C@H]3O4)s2)c(C)c1 328596001 NEHINOFZDHVEKO-VHDGCEQUSA-N 343.452 4.073 30 50 EIEA C[C@@H]1Oc2ccccc2[C@@H]1N/C(O)=N/[C@@H]1CCCc2sccc21 329322958 HHEVAUIODGETBK-FABXCBLPSA-N 328.437 4.151 30 50 EIEA C#CCCC1(CCC(=O)NCc2c(Cl)oc3ccccc23)N=N1 952879376 DNIXUHJMOPQUFA-UHFFFAOYSA-N 329.787 4.058 30 50 EIEA Cc1ccc(-c2cc[n+](CC(=O)c3ccc(Cl)cc3)cn2)c(C)c1 2529504 URYMXVMKAAEZMA-UHFFFAOYSA-N 337.830 4.189 30 50 EIEA CCCCCCCc1nnc(SCC(=O)O)n1Cc1ccccc1 2866937 OHBJDLJOHMZGQM-UHFFFAOYSA-N 347.484 4.016 30 50 EIEA CC1(C)CC(=O)C2=C(C1)NC(=O)C[C@@H]2c1ccc(Cl)cc1Cl 4488854 JRAJWMOWQWVKKH-LLVKDONJSA-N 338.234 4.240 30 50 EIEA CN(C)c1ccc(/C=C/C(=O)c2cccc(Br)c2)cc1 5068927 PTJZCAZOEZCNSV-DHZHZOJOSA-N 330.225 4.411 30 50 EIEA O=C1CCCC2=C1[C@H](c1cccs1)[C@H]1C(=O)c3ccccc3C1=N2 19830958 VNQPVGLEMOTYAH-ZWKOTPCHSA-N 333.412 4.154 30 50 EIEA C[C@@H]1CN(Cc2cn(C)nc2-c2ccc(C#N)cc2)[C@@H]1c1ccccc1 180248360 FWXQGKRQZIYEKJ-ZHRRBRCNSA-N 342.446 4.152 30 50 EIEA C=CCc1ccc(OCCCOc2ccccc2[N+](=O)[O-])c(OC)c1 4702033 WQHVMNNGBNIGPA-UHFFFAOYSA-N 343.379 4.180 30 50 EIEA CSc1ccc([C@@H](C)/N=C(/O)N2CCC([C@H]3CCCO3)CC2)cc1 328587867 CPMPJKAWXRUTMM-RDTXWAMCSA-N 348.512 4.275 30 50 EIEA CC(C)(C)c1cnc(N=C(O)c2csc([C@H]3CCCO3)n2)s1 328800558 YNDOPCIOOJOUBA-SNVBAGLBSA-N 337.470 4.385 30 50 EIEA OC(C[C@H]1CCCCC(O)=N1)=Nc1ccccc1[C@H](O)C(F)(F)F 328588064 OQGIAGFGJKWCMZ-BMIGLBTASA-N 344.333 4.160 30 50 EIEA C#CCOc1ccc(Cc2ncc(C(F)(F)F)cc2Cl)cc1 4091704 LYDOAPJSGNCPSQ-UHFFFAOYSA-N 325.717 4.357 30 50 EIEA CC(=O)Nc1ccc(C(=O)/C=C/c2ccc(Br)cc2)cc1 4823068 BKWUMNGGIQLCIC-NYYWCZLTSA-N 344.208 4.304 30 50 EIEA COc1ccc([C@@H](C#Cc2ccccc2)CN)cc1OC1CCCC1 71863878 AFVBSOVZQVUCKZ-IBGZPJMESA-N 335.447 4.111 30 50 EIEA C=CCC1(C(=O)N2CCC(n3c(C)nc4ccccc43)CC2)CCC1 279777951 IIGYVFVZBVIPMM-UHFFFAOYSA-N 337.467 4.255 30 50 EIEA COc1ccc(-c2ccc(C(=O)N3CCC(C)(C#N)CC3)cc2)c(C)c1 426550370 GHURRRVGQRDICI-UHFFFAOYSA-N 348.446 4.437 30 50 EIEA N#C[C@H](c1ccccc1)[C@@H]1CCCN1C(=O)Nc1ccc2c(c1)CCC2 437596639 ZYMGLWOOAWUHKN-RTWAWAEBSA-N 345.446 4.479 30 50 EIEA COc1ccc(NC2=CC(=O)C[C@@H](c3ccc(C)cc3)C2)c(OC)c1 305481 ZDFRCSXAABMXQQ-INIZCTEOSA-N 337.419 4.455 30 50 EIEA COc1ccc(NC(=O)O/N=C(\c2ccccc2)c2ccccn2)cc1 439234 ZECGUGTYWDANMT-FCDQGJHFSA-N 347.374 4.091 30 50 EIEA CC(/C=N/n1c(S)nnc1-c1ccccc1C)=C\c1ccccc1 1302849 VONOOVMVHIMLAM-OCRAYANJSA-N 334.448 4.480 30 50 EIEA O=C1/C(=C/c2ccc([N+](=O)[O-])c(O)c2)Oc2c1ccc1ccccc21 1775965027 QJGSZXNPKBNASG-YVLHZVERSA-N 333.299 4.070 30 50 EIEA CCOC(=O)[C@@H]1C(=O)C=C(c2ccsc2)C[C@H]1c1cccc(F)c1 170615265 RTOKJBUJALOTRM-WMZOPIPTSA-N 344.407 4.207 30 50 EIEA CC(C)c1nc2n(n1)CCC[C@@H]2/N=C(/O)N(C)[C@@H](C)C1CCCCC1 328586295 UKSNJDKSHAZOHV-HOCLYGCPSA-N 347.507 4.051 30 50 EIEA N#Cc1ccc(Oc2ccc(/C=N/OCc3cccc(F)c3)cn2)cc1 5428344 QBGBWZZPZUIHIT-ZMOGYAJESA-N 347.349 4.435 30 50 EIEA C=CCn1cc(CN(Cc2ccccc2)Cc2nccs2)c(C)n1 55107647 XKWUBTCRECJQGV-UHFFFAOYSA-N 338.480 4.036 30 50 EIEA Fc1ccc(NC(=S)N/N=C/c2ccc(Cl)cc2Cl)cc1 1695897 AYEKRVMICSBUMB-QGMBQPNBSA-N 342.226 4.453 30 50 EIEA C=CCc1ccc(OC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)c(OC)c1 1753790 LOQUSVCVOTVSFI-UHFFFAOYSA-N 342.351 4.251 30 50 EIEA N#Cc1cnn2c1N[C@H](c1ccc(Cl)cc1)C[C@@H]2C(F)(F)F 2766759 SJWMEWOSPZLVKL-NWDGAFQWSA-N 326.709 4.068 30 50 EIEA C=CCNCCCCOc1c(Cl)cc(C)cc1Br 3003560 XVNXIWCJMKTTBR-UHFFFAOYSA-N 332.669 4.346 30 50 EIEA CC[C@@H](C)Oc1ccc([C@H]2CC(=O)NC3=C2C(=O)CC(C)(C)C3)cc1 4916445 QNUNGVJWXXIRMO-CZUORRHYSA-N 341.451 4.111 30 50 EIEA OCC1(CCCc2ccccc2)CCN(CC#Cc2ccccc2)CC1 12454317 SDBCOWAEWYMMNN-UHFFFAOYSA-N 347.502 4.136 30 50 EIEA Cc1noc(C)c1C(C)(C)/N=C(/O)c1ccc(Cl)c(N)c1Cl 330677414 VCEHMURTEBOSRP-UHFFFAOYSA-N 342.226 4.420 30 50 EIEA CC1(C)CC(=O)C(=Cc2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)C1 284875 NKJXNWAALQLSRS-UHFFFAOYSA-N 339.347 4.196 30 50 EIEA CC(C)c1cc(NC[C@@H]2CCCO2)n2c(nc3ccccc32)c1C#N 522121 YGCYWUNZOBNWJZ-AWEZNQCLSA-N 334.423 4.073 30 50 EIEA C=C1C[C@H]2[C@@H]3CC[C@](O)(C(C)=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12 4025776 JKPFAFOFFYRBDB-NWUMPJBXSA-N 342.479 4.005 30 50 EIEA biogenic C[C@H](N/C=C\C(=O)c1ccc(Br)cc1)c1ccccc1 4638248 MJQHYOMFEUPBSJ-HHQWOOOKSA-N 330.225 4.496 30 50 EIEA C=CCN(Cc1nc(-c2cccc(C)c2)no1)C(=O)Nc1ccccc1 6704036 JKLDNLXJAYZBCZ-UHFFFAOYSA-N 348.406 4.265 30 50 EIEA N#Cc1cccnc1SCC(=O)Nc1ccccc1-c1ccccc1 7051769 MVFHFANCYLUUEZ-UHFFFAOYSA-N 345.427 4.351 30 50 EIEA Cc1ccc(C)c(-c2csc(NC(=O)[C@H]3CCCO3)c2C#N)c1 13328634 TUEGMIKAIGULJQ-MRXNPFEDSA-N 326.421 4.021 30 50 EIEA C=CCC[C@@H](CN(C)Cc1cccnc1)Oc1ccnc2ccccc12 67562475 IACTWDIGALJAKK-IBGZPJMESA-N 347.462 4.475 30 50 EIEA N#Cc1cc(F)c(C(=O)Nc2ccc(F)cc2OCC2CC2)c(F)c1 152863369 BKUKRUGFWNFHSL-UHFFFAOYSA-N 346.308 4.017 30 50 EIEA C[C@H]1CCC[C@@H](OCc2cccc(N=C(O)N3CCCOCC3)c2)C1 328587096 XWWWHNFRJRSFPS-QFBILLFUSA-N 346.471 4.050 30 50 EIEA COc1ccc(/C=C/C(=O)c2ccc3ccccc3c2O)cc1OC 4029490 AOXZKEBKRSOYMQ-YRNVUSSQSA-N 334.371 4.459 30 50 EIEA biogenic N/C(=N\OC(=O)c1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1 4802453 RDXOQHXGBPDXJQ-UHFFFAOYSA-N 343.597 4.124 30 50 EIEA C=C(C)[C@@H]1CC=C(CN2CCN(c3ccc(C(C)=O)cc3)CC2)CC1 4980629 RTQLAEOHRBJJQB-HXUWFJFHSA-N 338.495 4.314 30 50 EIEA C=CCn1c(O)c2c(-c3ccc(OC)cc3)csc2nc1=S 238899367 FZXNAHIAERXCLO-UHFFFAOYSA-N 330.434 4.394 30 50 EIEA O=C(O)c1ccc(/C=C2\Oc3c(Cl)ccc(Cl)c3C2=O)cc1 299738289 QZTDOZPYBYCDBL-GHXNOFRVSA-N 335.142 4.308 30 50 EIEA COc1ccc([C@]2(C#N)CC[C@@H](C(=O)O)CC2)cc1OC1CCCC1 100042108 CFBUZOUXXHZCFB-OYOVHJISSA-N 343.423 4.053 30 50 EIEA investigational CC1(C)OB(c2ccc(CNC3CCCCC3)c(Cl)c2)OC1(C)C 169951871 ADGFSGLODXLSPT-UHFFFAOYSA-N 349.711 4.062 30 50 EIEA N#Cc1ccc(NC(=O)c2cccc(Br)c2)cc1Cl 30309 BEJFCZKSANVYJJ-UHFFFAOYSA-N 335.588 4.226 30 50 EIEA C=CCc1cccc2cc(C(=O)Nc3ccc(OCC)cc3)c(=O)oc12 105759 RGUHFLDAWIFKDY-UHFFFAOYSA-N 349.386 4.173 30 50 EIEA Clc1cccc(/C=N\N2CCN(c3ccccc3)CC2)c1Cl 15685152 OBPKBUQJOKSURI-MOSHPQCFSA-N 334.250 4.150 30 50 EIEA COC(=O)c1cc(C#N)c(Oc2ccc(Cl)cc2Cl)nc1C 1382961 WXVBVJVCZUUAOW-UHFFFAOYSA-N 337.162 4.147 30 50 EIEA C[C@H](NC(=O)c1ccc(C#N)cc1F)C12CC3CC(CC(C3)C1)C2 4843021 PLZNNLMSWVBYEI-USPTXHSUSA-N 326.415 4.032 30 50 EIEA Cc1cc(N/N=C/c2ccccc2Cl)nc(-c2ccccc2O)n1 4957730 VYUJWIRZESYEJA-RGVLZGJSSA-N 338.798 4.257 30 50 EIEA N#Cc1cc(C#N)c(S[C@H](CCC2CC2)c2ccccc2)nc1N 19772790 IXMJDWHXCICNLY-QGZVFWFLSA-N 334.448 4.431 30 50 EIEA O=C(/C=C/c1ccc(/C=C/C(=O)c2ccccn2)cc1)c1ccccn1 25692112 KORKCLCUVKAFAI-PHEQNACWSA-N 340.382 4.269 30 50 EIEA N#Cc1cccc(CN2CC[C@@H](c3ccc4ccccc4c3)[C@H](O)C2)c1 67894131 ROERUOXDRMLSAK-XZOQPEGZSA-N 342.442 4.062 30 50 EIEA Cc1cnc(CN(Cc2ccc(C#N)cc2)Cc2cccc(F)c2)o1 173240522 UTBUVDASIBMYJD-UHFFFAOYSA-N 335.382 4.196 30 50 EIEA OC(=Nc1cccc(OCC(F)(F)F)c1)c1c(F)ccc(O)c1F 328592856 NKKIJESZOCVJPV-UHFFFAOYSA-N 347.239 4.248 30 50 EIEA N#Cc1ccnc(/C=C/c2cn(-c3cccc(Cl)c3Cl)nn2)c1 328593154 JXGDIWFQQQKNKS-SNAWJCMRSA-N 342.189 4.011 30 50 EIEA CC(C)c1cc(NC(=O)c2ccn(-c3cccc(C#N)c3)n2)ccc1F 1875338498 ZLDDMUNQQLXFEB-UHFFFAOYSA-N 348.381 4.259 30 50 EIEA Cc1cc(CCC(=O)[C@H](C#N)c2nccs2)ccc1Br 2325783839 GJIZPUYSVQILRW-LBPRGKRZSA-N 349.253 4.023 30 50 EIEA C#CCCC1(CCC(=O)Nc2cccc([C@H](O)c3ccccc3)c2)N=N1 2325892821 HOQRCFLKXJIELZ-HXUWFJFHSA-N 347.418 4.063 30 50 EIEA C#CCCC1(CCC(=O)Nc2ccc3c(c2)CCC(C)(C)O3)N=N1 952880424 GGGPTRHCOCGTKL-UHFFFAOYSA-N 325.412 4.084 30 50 EIEA CCCOc1ccc(N/C=C/C(=O)c2ccc(OC)c(OC)c2)cc1 2992061 WRLKMROJFQEVSA-VAWYXSNFSA-N 341.407 4.301 30 50 EIEA ClC(=C\c1ccccc1)/C=N/N1CCN(Cc2ccccc2)CC1 19771462 QKKCESWVVGBVCJ-IJDGKNKPSA-N 339.870 4.070 30 50 EIEA C=CCN(Cc1ccc(C#CC(C)(C)O)s1)Cc1ccccc1C 55402189 HBICABUKLWDNMD-UHFFFAOYSA-N 339.504 4.367 30 50 EIEA Cc1cc(C)nc(NN=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)n1 6556607 AHNSFEFQBKTGEZ-UHFFFAOYSA-N 340.471 4.389 30 50 EIEA N#Cc1cnc(NCc2ccccc2)c(C#N)c1Nc1ccccc1 19339002 YWSKGMFWPPAMOM-UHFFFAOYSA-N 325.375 4.181 30 50 EIEA Cc1cc(C(=O)Nc2sc(C)c(-c3ccc(F)cc3)c2C#N)no1 13328090 WAEPOPLXBKYVMC-UHFFFAOYSA-N 341.367 4.283 30 50 EIEA C/C(=C\C(=O)c1ccc(Br)cc1)NCc1ccccc1 17511105 FGBXTBGXTNACMU-ACCUITESSA-N 330.225 4.325 30 50 EIEA CN(C)/C=N/c1ncc(C(=O)c2ccc(-c3ccccc3)cc2)s1 20367882 WBYAGANGSPTMEJ-FYJGNVAPSA-N 335.432 4.263 30 50 EIEA O=[N+]([O-])c1ccc(Cl)c(/C=N/Nc2nc3ccccc3s2)c1 4995960 AHPQWLUNCGQKDB-LZYBPNLTSA-N 332.772 4.304 30 50 EIEA CCCCCC(=O)CC[C@@H]1C(=O)C=C[C@@H]1C/C=C\CCCC(=O)O 100016289 GCYWVCQBMLYQGZ-AZTQUHGTSA-N 334.456 4.489 30 50 EIEA in-vitro Cc1noc(C2CC2)c1N=C(O)c1cscc1Br 329096444 LDSNAJNVFCEKRA-UHFFFAOYSA-N 327.203 4.321 30 50 EIEA N#Cc1cc2cc(Br)c(Br)cc2cc1C#N 431582 YHUVAAVMNCSZQN-UHFFFAOYSA-N 335.986 4.108 30 50 EIEA in-vitro CC[C@H](C)Oc1c(C=C2C(=O)c3ccccc3C2=O)cccc1OC 858720 OCOWTCJLPXMSCT-ZDUSSCGKSA-N 336.387 4.335 30 50 EIEA C=CCNC(=O)c1cc(-c2ccco2)nc2onc(-c3ccccc3)c12 13641283 KJKWRVCPKZWXRX-UHFFFAOYSA-N 345.358 4.066 30 50 EIEA CCc1nc([C@H](C#N)C(=O)[C@H]2C[C@H]2c2cccc(F)c2)sc1C 252511394 GHPXIFAEBKBZEL-SOUVJXGZSA-N 328.412 4.133 30 50 EIEA COc1ccc([C@@H](C#N)c2ncc(C(F)(F)F)cc2Cl)cc1 168577 OJPMQXDPMGPQGW-GFCCVEGCSA-N 326.705 4.418 30 50 EIEA COc1ccc([C@@H](CC(=O)c2ccc(Cl)cc2)C(C#N)C#N)cc1 401109 FZOCWTJIZMLWSE-GOSISDBHSA-N 338.794 4.369 30 50 EIEA CC(=N/N=c1/[nH]c2ccccc2s1)/N=N/c1cccc([N+](=O)[O-])c1 4099412 JROBDWVVQUJXAS-HMDIFATOSA-N 340.368 4.156 30 50 EIEA O=C(/C=C/c1ccc(OC(=O)c2cccnc2)cc1)c1ccccc1 5073914 RSTMLMQPNKQHPM-JLHYYAGUSA-N 329.355 4.197 30 50 EIEA N#Cc1ccc(C(=O)N2CCC[C@H](CCc3ccc(F)cc3)C2)cc1 71523640 FSSYBBMJZCNUEI-GOSISDBHSA-N 336.410 4.182 30 50 EIEA N#C[C@H]1C(=S)N=C(c2ccc(C(F)(F)F)cc2)C=C1C(F)(F)F 100555270 ZSSKWTRWSDKHHW-SECBINFHSA-N 348.271 4.464 30 50 EIEA COc1ccc2[nH]c3c(c2c1)C[C@@H](Nc1ccc(CC#N)cc1)CC3 133167529 DZGHAXDTBZIOAW-INIZCTEOSA-N 331.419 4.212 30 50 EIEA O=C1CCCC2=C1[C@H](c1ccc([N+](=O)[O-])cc1)Nc1ccccc1N2 106562 JEDFRJDMGGZTKD-IBGZPJMESA-N 335.363 4.181 30 50 EIEA Cc1cc(Nc2ccc3c(c2)OCO3)n2c(nc3ccccc32)c1C#N 445282 JJVDJTJGQIXIGD-UHFFFAOYSA-N 342.358 4.140 30 50 EIEA CC(/C=N/n1c(S)nnc1-c1cccc(Cl)c1)=C\c1ccco1 5909292 NQDFYDXXVPWJGD-LEMUSSHESA-N 344.827 4.418 30 50 EIEA C/C(=C\C(=O)c1ccc(Br)cc1)Nc1ccccc1O 6492575 QMCPMNCVGJBAHX-ZHACJKMWSA-N 332.197 4.353 30 50 EIEA C=C[C@@H](C/C=C\C)OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F 43762845 NASJXQFMFBTFRH-SBURYJAWSA-N 328.330 4.155 30 50 EIEA Cc1ccc(S(=O)(=O)/N=C/c2ccc(-c3ccccc3)cc2)cc1 140029058 NQZFCKWBUVUNBL-RCCKNPSSSA-N 335.428 4.470 30 50 EIEA N#C[C@@]1(C(=O)NC2CCC(c3ccc(F)cc3)CC2)CC12CCCC2 333686117 LYFIZUJVPBZYIF-QYGXFBIXSA-N 340.442 4.442 30 50 EIEA N#Cc1cc(N2CCC=C(c3ccncc3)C2)ccc1C(F)(F)F 343911445 MQCKJXSUYTYCHB-UHFFFAOYSA-N 329.325 4.266 30 50 EIEA C#CCCC1(CCC(=O)N[C@H]2CCCc3ccc(Cl)cc32)N=N1 952880848 JIFUGQHWKVFGRF-INIZCTEOSA-N 329.831 4.189 30 50 EIEA C=C(C)COc1cccc(NC(=O)c2c(Cl)cccc2[N+](=O)[O-])c1 110277350 NMDIECXLCYUGON-UHFFFAOYSA-N 346.770 4.455 30 50 EIEA Cc1ccc(C2=NO[C@H](C/N=C(/O)c3c(F)cccc3Cl)C2)cc1 328586304 WBRLYBBSXZJSGY-ZDUSSCGKSA-N 346.789 4.285 30 50 EIEA N#Cc1nc([C@@H]2C[C@H]2c2cccc(F)c2)oc1N1Cc2ccccc2C1 1857798841 CUHJEEORJFLGFI-ZWKOTPCHSA-N 345.377 4.477 30 50 EIEA COc1cc(/C=C/C(=O)c2cc(C)ccc2C)cc(OC)c1OC 4754756 CPSNPLOZNRUVSJ-CMDGGOBGSA-N 326.392 4.225 30 50 EIEA C=C[C@H]([C@@H](Nc1ccccc1)c1cccnc1)n1nnc2ccccc21 5517810 YWOBMXDCYMCZIO-CTNGQTDRSA-N 341.418 4.407 30 50 EIEA CCc1cccc(CC)c1N/C(S)=N/Cc1ccc2c(c1)OCO2 8682913 HYPAMCBPAMNVCJ-UHFFFAOYSA-N 342.464 4.438 30 50 EIEA Cn1/c(=N/N=C/c2cccc(C(F)(F)F)c2)sc2ccccc21 13896839 RKOKCKLHOCNSJQ-MRCVDQKJSA-N 335.354 4.193 30 50 EIEA O=C(/C=C\NCC(=O)c1ccccc1)c1ccc(Cl)c(Cl)c1 4702223 SXXLWFRUUOIOOF-HJWRWDBZSA-N 334.202 4.162 30 50 EIEA Cc1cc(C)c(C(=O)/C(=C/c2cccs2)c2ccccc2)c(=O)[nH]1 4954965 PYYBCGGXTIEYBJ-SFQUDFHCSA-N 335.428 4.477 30 50 EIEA C=CCN(Cc1cccc(OC)c1)Cc1coc2ccc(C)cc2c1=O 63844871 FCLVBULNRPNNJT-UHFFFAOYSA-N 349.430 4.298 30 50 EIEA C[C@@H]1CCCCN1c1ccc(NC(=O)c2ccc(C#N)cc2F)cc1 4842543 SKIURGXESIFBMW-CQSZACIVSA-N 337.398 4.328 30 50 EIEA CCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO 32840892 QHZLMUACJMDIAE-GOSISDBHSA-N 330.509 4.364 30 50 EIEA endogenous,in-man CC1(C)CC(=O)C2=C(C1)NC(=O)C[C@H]2c1ccc(Cl)c(Cl)c1 4488855 PRCGEWJABNMPBL-JTQLQIEISA-N 338.234 4.240 30 50 EIEA N#Cc1ccccc1NC(=O)c1ccc(NC(=O)c2ccccc2)cc1 10461636 XZKOFBYNFYUBBD-UHFFFAOYSA-N 341.370 4.063 30 50 EIEA COc1ccc2c(c1)CC/C2=N\OC(=O)C12CC3CC(CC(C3)C1)C2 12371506 CUFLJWWCWDOMKX-ZBJSNUHESA-N 339.435 4.105 30 50 EIEA Cc1sc(/N=C(\O)CN2CCC[C@H](C)C2)nc1-c1ccccc1 51452614 SUUQNGSDHBCADQ-ZDUSSCGKSA-N 329.469 4.438 30 50 EIEA C[C@H]1CCc2c(C(=O)[C@H](C#N)c3nc4ccccc4n3C)csc2C1 122641715 FLDDOXRTOXTIKJ-JSGCOSHPSA-N 349.459 4.250 30 50 EIEA Cc1ccc(-c2cc[n+](CC(=O)c3ccc4ccccc4c3)cn2)cc1 5794934 FBJFXARWWCPTOS-UHFFFAOYSA-N 339.418 4.381 30 50 EIEA N#Cc1cnn2c(C(F)F)cc(C34CC5CC(CC(C5)C3)C4)nc12 6828541 ONDGREQHNFRIST-UHFFFAOYSA-N 328.366 4.006 30 50 EIEA CCCn1c(/N=C/c2c(O)c3ccccc3oc2=O)nc2ccccc21 823024312 YCPUXIOJKHGUHP-CIAFOILYSA-N 347.374 4.009 30 50 EIEA C=CCc1ccc(OCCCOc2ccccc2C(C)=O)c(OC)c1 2985663 VUNCUYRFTCXLHA-UHFFFAOYSA-N 340.419 4.474 30 50 EIEA Cc1cc(C)c(C#N)c(-c2cccc(C(=O)N3CC=C[C@@H]3C(C)C)c2)n1 426551735 BXTKBNFBETXWJP-HXUWFJFHSA-N 345.446 4.274 30 50 EIEA C=CCOc1cccc(C(=O)Nc2ccccc2Br)c1 2877204 XLRPBQBQSUXUMJ-UHFFFAOYSA-N 332.197 4.266 30 50 EIEA CCC/C(=N\OCC)C1=C(O)C[C@H]([C@H]2CCCSC2)CC1=O 13539400 GGWHBJGBERXSLL-OMXZIVNTSA-N 325.474 4.113 30 50 EIEA in-vitro C[C@H]1C[C@@H](C)CN(c2oc(COc3ccccc3Cl)nc2C#N)C1 16294411 WYRLOBUVSHWFSW-BETUJISGSA-N 345.830 4.261 30 50 EIEA CC(=O)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@@H]3C(=O)C[C@@]12C 257357401 NUSUWEUUEXDJDY-AWTHBLRYSA-N 342.479 4.149 30 50 EIEA C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@H]3CC[C@@]21C 3881958 POZRVZJJTULAOH-LHZXLZLDSA-N 337.463 4.221 30 50 EIEA endogenous,fda Cc1ccc(-c2n[nH]c(=S)n2/N=C/c2cccc(Cl)c2)cc1 6199516 QIURXHBKDGDHIH-VCHYOVAHSA-N 328.828 4.452 30 50 EIEA N#Cc1ccccc1-c1c(-c2ccccc2)ncn1CCc1c[nH]cn1 65365955 USVKKDXPAYKIOE-UHFFFAOYSA-N 339.402 4.055 30 50 EIEA C=CCCC(=O)N1CCC(c2cc(-c3ccccc3Cl)n[nH]2)CC1 67885921 VMTOPXWJZODGNJ-UHFFFAOYSA-N 343.858 4.402 30 50 EIEA CCc1nc(C)c(C(O)=Nc2ncc(C)cc2Br)s1 330424642 CRNGASUTRRMXCM-UHFFFAOYSA-N 340.246 4.116 30 50 EIEA C=CCOc1ccc(/C=C2\N=C(SCC=C)SC2=O)cc1OC 3000355 RBMAEKBYJNUWBB-RAXLEYEMSA-N 347.461 4.150 30 50 EIEA CC(C)(C)n1cc(C#N)c2c(C(F)(F)F)nc(C(F)(F)F)nc21 40566633 ROIGHMRWAWPPOY-UHFFFAOYSA-N 336.239 4.096 30 50 EIEA N#Cc1c(-c2ccc([C@@H]3CCCO3)s2)cc(-c2ccc[nH]2)nc1N 71770875 XFNKYZWAASCLGD-HNNXBMFYSA-N 336.420 4.111 30 50 EIEA N#C[C@](CCc1ccc(Cl)cc1)(Cn1cncn1)c1ccccc1 3643199 RQDJADAKIFFEKQ-LJQANCHMSA-N 336.826 4.026 30 50 EIEA biogenic,in-vitro CC[C@@H](C)Oc1ccccc1[C@H]1CC(=O)NC2=C1C(=O)CC(C)(C)C2 4916427 OCIYDOVPQKMEKK-UKRRQHHQSA-N 341.451 4.111 30 50 EIEA O=[N+]([O-])c1ccc(O)c(/N=C/c2cc3ccccc3nc2Cl)c1 5731729 HGXGLUARSSTIRF-GIJQJNRQSA-N 327.727 4.253 30 50 EIEA Cc1ccc(-c2c(C)sc(NC(=O)[C@@H]3CCCO3)c2C#N)cc1C 13328529 JZNPTFYIZGKUGA-INIZCTEOSA-N 340.448 4.330 30 50 EIEA CC[C@@H](C)N(Cc1ccc(C#CC(C)(C)O)cc1)Cc1cccnc1 55370655 RPWLVFFFMOUDKP-GOSISDBHSA-N 336.479 4.005 30 50 EIEA Cc1ccc(C=Nn2c(S)nnc2-c2ccc(C(C)(C)C)cc2)o1 239164888 NCBZJPBCZXTQRI-UHFFFAOYSA-N 340.452 4.315 30 50 EIEA COc1cc(C)c(-c2cccc(C(=O)N3CCC[C@@H](C#N)C3)c2)cc1C 426720009 RQYXZYCXFMXAPH-KRWDZBQOSA-N 348.446 4.355 30 50 EIEA COc1ccc2c(c1)/C(=N/OC(=O)c1ccccc1SC)CCC2 62039 LSHBXTHSKUCRFO-LVZFUZTISA-N 341.432 4.315 30 50 EIEA Cc1ccccc1-c1n[nH]c(=S)n1/N=C/c1ccccc1Cl 4889171 MYGFMAMMBDSGKI-VCHYOVAHSA-N 328.828 4.452 30 50 EIEA Cc1cccc(CC(O)=Nc2cccc3c2OCC[C@@H]3O)c1Cl 328588330 NWCRFXPUIZFEAK-HNNXBMFYSA-N 331.799 4.295 30 50 EIEA C=CCOc1cccc(C(=O)Nc2ccccc2NC(=O)CCC)c1 4870005 ONDFZCIPDBQOLT-UHFFFAOYSA-N 338.407 4.242 30 50 EIEA CC1(C)[C@H]2CC[C@]1(C)C(=O)[C@@H]2C(=O)C(F)(F)C(F)(F)C(F)(F)F 2242743 PEWOESYEGLBLNR-MVKOHCKWSA-N 348.258 4.030 30 50 EIEA O=C(/C=C/Nc1ccccc1[N+](=O)[O-])c1ccc(Br)cc1 4981757 GAEMYTOSMWLKCV-MDZDMXLPSA-N 347.168 4.166 30 50 EIEA N#Cc1ccccc1C(=O)N1CCC[C@H](CCc2ccc(F)cc2)C1 71746609 AYOHCHGFKVSORM-QGZVFWFLSA-N 336.410 4.182 30 50 EIEA C=CC[C@H](CC)NC(=O)Nc1ccc(NC(=O)c2ccco2)c(C)c1 241930368 UIABHONPVBYKNP-AWEZNQCLSA-N 341.411 4.317 30 50 EIEA CC1(C#N)CCN(C(=O)NCCCCc2ccc(Cl)s2)CC1 253392160 SSQIVNQBDLAMAW-UHFFFAOYSA-N 339.892 4.059 30 50 EIEA COc1cc(OC)c(C(=O)/C=C/c2ccc(Cl)cc2)c(OC)c1 4193806 KLMMUYXZWHIJCG-RMKNXTFCSA-N 332.783 4.262 30 50 EIEA C=CCSC1=N/C(=C\c2ccccc2Br)C(=O)S1 4845110 YRLFYEALMQADES-FLIBITNWSA-N 340.267 4.339 30 50 EIEA O=C(/C=C/Nc1ccc([N+](=O)[O-])cc1)c1ccc(Br)cc1 4991144 KTMQFXFUQCDCBG-MDZDMXLPSA-N 347.168 4.166 30 50 EIEA CCCCC[C@@H](O)/C=C/C1=C(C/C=C\CCCC(=O)O)C(=O)CC1 5273623 PRFXRIUZNKLRHM-RYPCXPIFSA-N 334.456 4.345 30 50 EIEA endogenous,in-man N#CC1CCC(C/N=C(/O)Nc2cc(Cl)c(Cl)cn2)CC1 331268634 KUQWGKCKXJYMLX-UHFFFAOYSA-N 327.215 4.044 30 50 EIEA Cc1ccc(CN2CCN(N=Cc3ccc(Cl)cc3)CC2)c(C)c1 2213098 SNXULOYGVLUAND-UHFFFAOYSA-N 341.886 4.109 30 50 EIEA Cc1cc(C)nc(/N=C(\N)Nc2ccccc2Sc2ccccc2)n1 6275801 LIZZIZMITZEMPU-UHFFFAOYSA-N 349.463 4.303 30 50 EIEA C#Cc1cncc(C(=O)Nc2ccccc2Oc2ccc(C)cc2)c1 253417865 QUQXMUNVMRLMBJ-UHFFFAOYSA-N 328.371 4.416 30 50 EIEA N#Cc1cc(CNc2cccc3c2CN(c2ccccn2)C3)ccc1F 328586819 LIEORHOYXXOEKZ-UHFFFAOYSA-N 344.393 4.225 30 50 EIEA C[C@@H]1CCN(C(O)=Nc2cn(C)nc2-c2ccccc2)CC12CCC2 329511340 CAVUXVUSFWJSHL-OAHLLOKOSA-N 338.455 4.145 30 50 EIEA C=CCOc1ccccc1NC(=O)[C@@H](C)Oc1ccccc1Cl 9815713 WSXMFKVLYXTWHO-CYBMUJFWSA-N 331.799 4.311 30 50 EIEA COc1ccc([C@H]2Nc3ncccc3NC3=C2C(=O)CC(C)(C)C3)cc1 18244349 MWULTKCYKSMLOV-LJQANCHMSA-N 349.434 4.312 30 50 EIEA C[C@@H]1CCc2c(sc(NC(=O)c3c(F)cccc3F)c2C#N)C1 484211 HVQZFCRCKCXUHD-SECBINFHSA-N 332.375 4.275 30 50 EIEA CCCCc1ccc(/N=C/c2cc([N+](=O)[O-])cc(OC)c2O)cc1 3091541 OGVGFUFLXGCFTJ-XDHOZWIPSA-N 328.368 4.402 30 50 EIEA CCCCCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(Cl)cc1 2060944 WJNLCANDYKZMSD-INIZCTEOSA-N 335.831 4.205 30 50 EIEA N#Cc1ccccc1NC(=O)CSc1ccc(Br)cc1 3224945 DPZOYTFELWRCOR-UHFFFAOYSA-N 347.237 4.052 30 50 EIEA COc1ccc(NC2=CC(=O)C[C@H](c3ccc(C)cc3)C2)c(OC)c1 305483 ZDFRCSXAABMXQQ-MRXNPFEDSA-N 337.419 4.455 30 50 EIEA Cc1ccccc1[C@H](NC(=O)N1CCC(C#N)CC1)c1cccs1 826697626 YPZBNVLWOHVKDL-SFHVURJKSA-N 339.464 4.091 30 50 EIEA CCOc1ccc(CNc2oc(-c3ccc(OC)cc3)nc2C#N)cc1 1857800350 GXWFECBWPKMYAP-UHFFFAOYSA-N 349.390 4.233 30 50 EIEA C#CCN1C(=O)S/C(=C/c2cn([C@@H](C)CC)c3ccccc23)C1=O 1078115 IQMUFKSVNORRFO-HNEYUBDGSA-N 338.432 4.282 30 50 EIEA CC(/C=N/n1c(COc2ccccc2)n[nH]c1=S)=C\c1ccco1 5665493 WRJXVFMOHADUQU-HWVXOFFASA-N 340.408 4.050 30 50 EIEA CC(C)N(CC#CCC1(O)c2ccccc2-c2ccccc21)C(C)C 2269046 BWKCZJDCSQCOME-UHFFFAOYSA-N 333.475 4.415 30 50 EIEA COc1ccc(Nc2oc(/C=C/c3cccc(OC)c3)nc2C#N)cc1 7275724 SVBIWUHWWSBPFZ-IZZDOVSWSA-N 347.374 4.477 30 50 EIEA Cc1ccc([C@](C=O)(C[Si](C)(C)C)n2nnc3ccccc32)cc1 195819923 RFRKDANHOWNMGA-IBGZPJMESA-N 337.499 4.020 30 50 EIEA CCN(CC)c1ccc(/C=N/NC(=S)Nc2cccc(C)c2)cc1 27903 SDUMVMBHAIQPDQ-XSFVSMFZSA-N 340.496 4.162 30 50 EIEA O/C(=N/[C@@H]1C[C@H]1C1CCCCC1)Nc1nc(C2CCOCC2)cs1 329461704 SUMORCWBVPCTPR-LSDHHAIUSA-N 349.500 4.332 30 50 EIEA C#CCCC1(CCN[C@H](c2ccccc2)[C@@H](O)c2ccccc2)N=N1 2325891948 MIAHQFFSZJWGOJ-UXHICEINSA-N 333.435 4.017 30 50 EIEA O=C(/C=C\c1ccc(/C=C\C(=O)c2cccnc2)cc1)c1cccnc1 4566998 QOLCJAWUMGMPQJ-HWAYABPNSA-N 340.382 4.269 30 50 EIEA Cc1ccccc1SC1CCN(C(=O)c2cccc(C#N)c2)CC1 77454839 WQRDWHWWKMLQCF-UHFFFAOYSA-N 336.460 4.264 30 50 EIEA N#CCCn1cc(/C=C/c2ccncn2)c(-c2ccc(Cl)cc2)n1 408513741 MEZRSAJKOJKZOO-QPJJXVBHSA-N 335.798 4.078 30 50 EIEA COC1=C(Nc2cccc(C(F)(F)F)c2)C(=O)c2ccccc2C1=O 109616 NROZTYLBXWWHCH-UHFFFAOYSA-N 347.292 4.055 30 50 EIEA N#Cc1ccc(C(=O)Nc2cccc(Cl)c2N2CCCC2)c(F)c1 3017173 XFDOOJQPDGGFNB-UHFFFAOYSA-N 343.789 4.203 30 50 EIEA C=C(C)CC[C@H](C)N1CCC(n2nccc2NC(=O)C(C)(C)C)CC1 12051383 HOIFSOWXSZDJKV-INIZCTEOSA-N 346.519 4.249 30 50 EIEA COC[C@H]1CCCN(C(=O)c2ccc(-c3ccc(C#N)cc3C)cc2)C1 584892317 GUTQSDLABOSPLR-SFHVURJKSA-N 348.446 4.032 30 50 EIEA CN(CCCOc1ccccc1Cl)C(=O)Nc1cccc(C#N)c1 826791827 PJBYOTCPYMCMLF-UHFFFAOYSA-N 343.814 4.144 30 50 EIEA C#CCCC1(CCC(=O)N2CC[C@H](c3cccc(Cl)c3)C2)N=N1 952882136 RQJVVTHKZHNJPE-HNNXBMFYSA-N 329.831 4.012 30 50 EIEA CC[C@@H](Sc1nc2ccccc2s1)C(=O)ONc1cc(C)on1 860004 KSKPLUDIVIIFPF-LLVKDONJSA-N 349.437 4.034 30 50 EIEA COc1ccc2c(c1)C(=O)/C(=C/C=C/c1ccccc1[N+](=O)[O-])CC2 2549121 SUCJLULCKRMSMM-ANSBUGDOSA-N 335.359 4.372 30 50 EIEA CCCC(=C1C(=O)CC(C[C@@H](C)SCC)CC1=O)N1CCCC1 287326 FYRNLYAWMQKHCA-GICMACPYSA-N 337.529 4.216 30 50 EIEA CC1(C)CC(=O)C(C(=O)c2ccccc2)=C(Nc2ccccc2O)C1 314660 FKNNIFFPPRIZAL-UHFFFAOYSA-N 335.403 4.330 30 50 EIEA Cc1ccc(C(=O)/C=C(\Nc2cccc(C(F)(F)F)c2)C(=O)O)cc1 2852244 JFYQYZIYSNQXDL-GDNBJRDFSA-N 349.308 4.277 30 50 EIEA N#Cc1c([C@@H]2CCOC2)cc(-c2ccc(Cl)c(Cl)c2)nc1N 71614185 RANCXYHETYMDBH-SNVBAGLBSA-N 334.206 4.013 30 50 EIEA CCCCCCCCCCCCCCC[C@H]1[C@H](N)C(=O)N(C)N1C 100814473 MLOYETIONQWLDL-OALUTQOASA-N 339.568 4.482 30 50 EIEA Cc1cn(C2CCCCC2)nc1N=C(O)Cc1ccc2c[nH]nc2c1 329498304 JRUOGPKQJCTQGT-UHFFFAOYSA-N 337.427 4.404 30 50 EIEA CC(C)(C)c1cncc(COC(=O)c2cccc3c(C#N)c[nH]c23)c1 2325854709 QYMNJMSOZQXEFK-UHFFFAOYSA-N 333.391 4.089 30 50 EIEA CCc1ccc(/C=N/n2c(S)nnc2-c2ccc(Cl)cc2)cc1 2318719 KDOYKSZKEHARTE-YBFXNURJSA-N 342.855 4.332 30 50 EIEA CCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)CO 32840893 KVYUBFKSKZWZSV-ZEVQVBBLSA-N 328.493 4.140 30 50 EIEA endogenous,in-man C=CCN1CCOc2c(O)cc(-c3nc4ccccc4s3)cc2C1 67981899 HOGHTQKQYGPPLR-UHFFFAOYSA-N 338.432 4.049 30 50 EIEA CCc1cccc2c(CC(=O)[C@H](C#N)c3nc4ccccc4o3)c[nH]c12 171769416 QJVVLYVEKRGKMQ-INIZCTEOSA-N 343.386 4.290 30 50 EIEA Cc1cc(Br)cc(C)c1NC(=O)c1ccc(C#N)cc1F 458968 VKIPICGEIZOMOM-UHFFFAOYSA-N 347.187 4.329 30 50 EIEA CC(C)(C)c1ccc(-c2nnc(S)n2/N=C/c2cccs2)cc1 1244869 VDFOXRYEIZNRLG-WOJGMQOQSA-N 342.493 4.475 30 50 EIEA CCOc1ccccc1/C=N/n1c(-c2ccc(C)cc2)n[nH]c1=S 1261617 PAXBCTBMFWUHDH-XDHOZWIPSA-N 338.436 4.197 30 50 EIEA CCCCC[C@@H](O)/C=C/[C@H]1C(=O)C=C[C@H]1C/C=C\CCCC(=O)O 27642633 UQOQENZZLBSFKO-ZJOCCBHUSA-N 334.456 4.056 30 50 EIEA in-vitro C=CCN(Cc1cccc(OC)c1)Cc1cccn1-c1ccccn1 55371057 QQNRWHRKWRUTQV-UHFFFAOYSA-N 333.435 4.069 30 50 EIEA N#Cc1c(-c2ccc([C@H]3CCCO3)s2)cc(-c2ccc[nH]2)nc1N 71770878 XFNKYZWAASCLGD-OAHLLOKOSA-N 336.420 4.111 30 50 EIEA Cc1nnc([C@@H](C)N[C@@H](C)c2ccc(-c3cccc(C#N)c3)cc2)o1 328587186 DHSJOVRRJSEKHO-UONOGXRCSA-N 332.407 4.329 30 50 EIEA CC(C)(C)c1ccc(/C=N/n2c(-c3ccco3)n[nH]c2=S)cc1 1261502 QXVCRFUZOALINP-WOJGMQOQSA-N 326.425 4.380 30 50 EIEA OC1(CCC#CCN2CCCCC2)c2ccccc2-c2ccccc21 2469558 DMDAMGNFIOWEOQ-UHFFFAOYSA-N 331.459 4.172 30 50 EIEA COc1ccc2c(ccc[n+]2CC(=O)c2cccc3ccccc23)c1 2532649 NYVRQYMBTPFOEC-UHFFFAOYSA-N 328.391 4.172 30 50 EIEA CCc1nc(N/N=C/c2ccco2)c2c3c(sc2n1)CCCC3 5248007 KBGBFNMEBBJJQE-VCHYOVAHSA-N 326.425 4.172 30 50 EIEA O=[N+]([O-])c1ccc(/N=C/c2cc(Cl)cc(Cl)c2O)c(O)c1 5568335 DCRFKAVJGOOGDF-OMCISZLKSA-N 327.123 4.063 30 50 EIEA O=C(Nc1ccc(Cl)cc1)N1CCS/C1=N/Cc1ccccc1 18098948 MBVCJULKOWLBAG-HTXNQAPBSA-N 345.855 4.477 30 50 EIEA CCc1ccc(/C=N/N2CCN(Cc3ccc(Cl)cc3)CC2)cc1 20189899 HGLDJSGZLODAKS-PXLXIMEGSA-N 341.886 4.054 30 50 EIEA O=C(/C=C/Nc1ccccc1I)c1ccccc1 436410 PIIDVOKVAQDMLX-ZHACJKMWSA-N 349.171 4.100 30 50 EIEA C=CCOc1ccccc1NC(=O)[C@H](C)Oc1ccccc1Cl 9815706 WSXMFKVLYXTWHO-ZDUSSCGKSA-N 331.799 4.311 30 50 EIEA Cc1c(N=C(O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)cnn1CC(C)C 329138301 RWWZPKXXCJFYFT-BEFAXECRSA-N 332.492 4.294 30 50 EIEA N/C(=N\OC(=O)c1cc(Cl)ccc1Cl)c1ccccc1Cl 4978611 COCUUWYJERKDDA-UHFFFAOYSA-N 343.597 4.124 30 50 EIEA C=C(C)COc1ccccc1CN[C@@H](C)c1cn2ccsc2n1 55341016 ZBZKHDWYSGIWFM-AWEZNQCLSA-N 327.453 4.202 30 50 EIEA N#CC1(NC(=O)Cc2cc3c(ccc4ccccc43)o2)CCCCC1 178769330 RHQDOWOVTRORSU-UHFFFAOYSA-N 332.403 4.471 30 50 EIEA C=CCN1C(=O)S/C(=C/c2ccc(N3CCCCC3)cc2C)C1=O 1128393 BQZBHTKXJMKQGB-GHRIWEEISA-N 342.464 4.208 30 50 EIEA CC(C)Cc1cc(-c2ccc(Br)cc2)c(C#N)c(N)n1 19143671 HZICXTYRGLWFGZ-UHFFFAOYSA-N 330.229 4.163 30 50 EIEA COC(=O)c1ccc(N/C=C\C(=O)c2ccc3ccccc3c2)cc1 5066988 ACFMODBWKXBWEC-SEYXRHQNSA-N 331.371 4.435 30 50 EIEA O=C(/C=C/c1ccccc1OC(=O)c1cccnc1)c1ccccc1 5073750 XLEHVNRDWLUVDC-OUKQBFOZSA-N 329.355 4.197 30 50 EIEA COc1ccccc1-c1cccc(C(=O)N2CCC[C@](C)(C#N)C2)c1 670457311 PVERALPZEFMLGC-OAQYLSRUSA-N 334.419 4.128 30 50 EIEA N#Cc1cc2c(nc1SCc1ccc(Cl)cc1)CCCC2=O 79425 HNWJWLXNHDPOPQ-UHFFFAOYSA-N 328.824 4.418 30 50 EIEA Cc1cc(C(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)no1 3908633 LKSJZZSXJLKEIT-LLVKDONJSA-N 343.452 4.320 30 50 EIEA O=C(C[n+]1ccc(-c2ccc3ccccc3c2)nc1)c1ccc(F)cc1 5740282 RISPKTLLYHMNRP-UHFFFAOYSA-N 343.381 4.211 30 50 EIEA N#C[C@H]1CCCN(C(=O)Nc2cccc(OCc3ccccc3)c2)C1 95507047 MZOLNUDAXRRPSE-QGZVFWFLSA-N 335.407 4.033 30 50 EIEA Brc1ccc2nc(/C=N/OCc3cccnc3)sc2c1 2325749919 DHWUTHBPEGSAEC-CAOOACKPSA-N 348.225 4.005 30 50 EIEA CCOC(=O)c1ccc(NC2=CC(=O)C[C@@H](c3ccccc3)C2)cc1 435126 UROUCYTZESGLLI-KRWDZBQOSA-N 335.403 4.306 30 50 EIEA Cc1nc(SCC(=O)Nc2ccc(F)cc2)c(C#N)c(C)c1Cl 1420999 QYJLRMGXVVLISC-UHFFFAOYSA-N 349.818 4.093 30 50 EIEA Oc1ccc(Br)cc1/C=N/Nc1ccc2ccccc2n1 4151318 IDPOFDYEBLHNSH-VCHYOVAHSA-N 342.196 4.149 30 50 EIEA C=C(C)COc1ccccc1C(=O)N1CCC[C@H]1c1c(C)noc1C 55309286 PDSYGOTWSDAASP-KRWDZBQOSA-N 340.423 4.224 30 50 EIEA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC(=O)[C@@H]3[C@H]4CCC[C@]4(C)CC[C@H]32)C1 254405238 SDCOFNKFMXLZIF-BZFRNLKRSA-N 330.468 4.450 30 50 EIEA CCCOc1cc(/C=C/C(=O)c2coc(C(C)C)n2)ccc1OC 328589727 JEXRYRVYJZTULD-SOFGYWHQSA-N 329.396 4.492 30 50 EIEA C=CCc1cccc2cc(C(=O)Nc3cccc(C)c3C)c(=O)oc12 82792 VZSGNNVHCDYVPW-UHFFFAOYSA-N 333.387 4.391 30 50 EIEA C=CCN(CC=C)C(=O)CCCOc1ccc(Cl)cc1Cl 2816357 XODDYSAUSWPJTQ-UHFFFAOYSA-N 328.239 4.353 30 50 EIEA CCCCCCCCCCCCNS(=O)(=O)c1ccc(N)cc1 100722252 RXKQPEQSORUFDN-UHFFFAOYSA-N 340.533 4.468 30 50 EIEA CC(C)c1cc(NC[C@H]2CCCO2)n2c(nc3ccccc32)c1C#N 522120 YGCYWUNZOBNWJZ-CQSZACIVSA-N 334.423 4.073 30 50 EIEA O=C(/C=C\c1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1 4582541 YFLUWJRKMBXCSC-KMKOMSMNSA-N 332.153 4.253 30 50 EIEA CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](CO)NC(C)=O 8830549 BLTCBVOJNNKFKC-KTEGJIGUSA-N 341.536 4.102 30 50 EIEA in-vivo C=CCN(CC=C)CCOc1c(Cl)cc(C)cc1Br 20272639 QSAVREGTOOVYAK-UHFFFAOYSA-N 344.680 4.464 30 50 EIEA O=C(O)c1ccc(/C=C2/CCc3ncc(C(F)(F)F)cc3C2=O)cc1 154092671 UJAMUDYZGLIUTA-GHXNOFRVSA-N 347.292 4.011 30 50 EIEA CCOc1ccccc1C(=O)Nc1sc2c(c1C#N)CCCC2 1932424 BFEUUHMWVQSSJG-UHFFFAOYSA-N 326.421 4.150 30 50 EIEA C=CC[C@@]1(O)/C(=C/c2ccccc2)CC[C@]2(CCCO2)[C@@]12CCCO2 43763126 ACCJXSBECZTEEL-NZNQNXNISA-N 340.463 4.269 30 50 EIEA CCOC(=O)[C@@H]1C(=O)C=C(c2cccc(C)c2)C[C@@H]1c1ccccc1 170615315 KZAOVYSNZPXACK-CTNGQTDRSA-N 334.415 4.314 30 50 EIEA CC(C)(C)c1ccc(C=Nn2c(S)nnc2-c2ccccc2)cc1 239030650 CDWCHFHQQWAUSC-UHFFFAOYSA-N 336.464 4.414 30 50 EIEA C[C@@H]1C[C@@H](C)CN(c2oc(COc3ccccc3Cl)nc2C#N)C1 618877 WYRLOBUVSHWFSW-CHWSQXEVSA-N 345.830 4.261 30 50 EIEA COc1ccccc1-c1nc(C#N)c(NCc2ccccc2Cl)o1 1049980 XBEMKQZMNHXJDX-UHFFFAOYSA-N 339.782 4.487 30 50 EIEA Cc1[nH]c(=O)c(C(=O)/C=C/c2ccc(Cl)cc2)c2c1CCCC2 3998113 DFSAOIFLVNFDSR-DHZHZOJOSA-N 327.811 4.112 30 50 EIEA O=C(/C=C/c1ccc2c(c1)OCO2)c1cccc(Br)c1 5073202 MAJHDFAXIFGSGC-GQCTYLIASA-N 331.165 4.074 30 50 EIEA Clc1ccc2c(N/N=C\c3ccc4c(c3)OCO4)ccnc2c1 32601799 BPBIPPQSKQHMNZ-UKWGHVSLSA-N 325.755 4.063 30 50 EIEA Sc1nnc(-c2ccccc2)n1N=Cc1c(Cl)cccc1Cl 239038675 DQUBJMKHLZVONH-UHFFFAOYSA-N 349.246 4.423 30 50 EIEA O=C(/C=C/Nc1ccc(I)cc1)c1ccccc1 276618 QVXNCLZUAUSFIR-ZHACJKMWSA-N 349.171 4.100 30 50 EIEA C[C@@H]1CCc2c(C(=O)[C@H](C#N)c3cnc4ccccc4n3)csc2C1 190910886 RXNRQRXPOLYATD-TZMCWYRMSA-N 347.443 4.306 30 50 EIEA NC(=O)c1ccccc1N/C=C/C(=O)c1ccc(-c2ccccc2)cc1 465843 BFDDKYRJKNXVDK-CCEZHUSRSA-N 342.398 4.261 30 50 EIEA Cc1noc([C@@H]2CCCCN2Cc2ccc(-c3ccccc3C#N)o2)n1 216418994 WKNUKMHZBCUGKU-SFHVURJKSA-N 348.406 4.237 30 50 EIEA CCCCCCCC/C=C\CCCCCC(=O)OC[C@@H](O)CO 221534416 OWGMAJRKMYGYBQ-LPADLIQXSA-N 328.493 4.140 30 50 EIEA in-vitro N#Cc1c(NC(=O)c2ccccc2)sc(N)c1-c1cccs1 1427945 YUAXZGKPUJPTGC-UHFFFAOYSA-N 325.418 4.183 30 50 EIEA C[C@]12C/C(=C/O)C(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O 118912450 ICMWWNHDUZJFDW-DHODBPELSA-N 332.484 4.401 30 50 EIEA fda N#CCCCOc1cccc(Nc2c(F)c(F)nc(F)c2F)c1 170660297 ZPQVFXDSNHUFFD-UHFFFAOYSA-N 325.265 4.064 30 50 EIEA N#Cc1cccc(-c2csc(NC(=O)[C@H]3CCC(F)(F)C3)n2)c1 332115419 HGZXHPOLPKVCIT-LBPRGKRZSA-N 333.363 4.056 30 50 EIEA COc1ccc(/C=C/C(=O)c2c(C)cc(C)[nH]c2=O)c2ccccc12 4007131 JXELDWFCMBMBIU-CSKARUKUSA-N 333.387 4.050 30 50 EIEA Cc1c(-c2ccc([C@H](C)N3CCOCC3)cc2)cc(C#N)n1C(F)F 426388138 IHGVLRUJGFCNBG-ZDUSSCGKSA-N 345.393 4.124 30 50 EIEA COc1ccc(C(=O)/C=C/Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1 449682 JTJNAGWGDYINDT-CMDGGOBGSA-N 332.743 4.065 30 50 EIEA C=CCn1cc(CN(Cc2ccc(SC)cc2)C2CC2)c(C)n1 55228440 WQEAIKSPYUBTDS-UHFFFAOYSA-N 327.497 4.264 30 50 EIEA N#C[C@H]1CCC[C@H](Nc2ccc(Cc3nnc4n3CCCCC4)cc2)C1 193294269 HDLXAUZJGRIGNZ-HKUYNNGSSA-N 349.482 4.090 30 50 EIEA N#Cc1ccnc(C(=O)N2CC3(CCCCC3)[C@@H]2c2ccccc2)c1 333761732 PJSXEYBBIHQONG-IBGZPJMESA-N 331.419 4.101 30 50 EIEA C[C@H](NCCc1ccsc1Br)c1cccc(C#N)c1 1875319507 GAGOMPABSVSSBA-NSHDSACASA-N 335.270 4.276 30 50 EIEA C=CCn1c(SCC(=O)c2ccccc2)nnc1-c1ccccc1 527766 QBTGIQKOPHCCRP-UHFFFAOYSA-N 335.432 4.106 30 50 EIEA N#Cc1ccc(Br)cc1OC(C(F)(F)F)C(F)(F)F 169725878 UIMKKGQDGKLXCJ-UHFFFAOYSA-N 348.040 4.193 30 50 EIEA Cc1ccccc1C1(/C(O)=N/[C@H]2COc3ccccc3C2=O)CCC1 329976790 ZAYCWFBQLXAMGQ-KRWDZBQOSA-N 335.403 4.017 30 50 EIEA C=CCOC(=O)c1[nH]c2c(c1C)C(=O)C[C@H](c1ccc(CC)cc1)C2 2469597 NJVYWHQRDJIEHT-MRXNPFEDSA-N 337.419 4.141 30 50 EIEA C=CCSC1=N/C(=C\c2ccc(Br)s2)C(=O)S1 4845284 IIHMXZFXNZJJRU-VURMDHGXSA-N 346.296 4.400 30 50 EIEA C=C(C)CN(CC)Cc1nc(-c2ccc(OC)c(C)c2OC)oc1C 12708122 PKMSOWVCGLGYGD-UHFFFAOYSA-N 344.455 4.374 30 50 EIEA CC1(C)CCCc2sc(N/C(O)=N/[C@@H]3CCOC4(CCC4)C3)nc21 329579561 PKTSXBTYRIRTDK-GFCCVEGCSA-N 349.500 4.185 30 50 EIEA O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccc(Br)cc1 3899423 UQHGUBKOMONITI-XCVCLJGOSA-N 332.153 4.253 30 50 EIEA C=CCc1cccc(/C=N/n2c(C3CCCCC3)n[nH]c2=S)c1O 6492914 LTSZEEOAFOURPH-XDHOZWIPSA-N 342.468 4.305 30 50 EIEA C[C@@H](c1ccc(CN2CCC(C#N)(c3ccccc3)CC2)cc1)N(C)C 216144194 ZMKLWDWFLTUMFM-IBGZPJMESA-N 347.506 4.367 30 50 EIEA COc1ccc2c(c1)CCC[C@@H]2CC(O)=Nc1nc(C)cc(C)n1 329192776 SEVQMEJSTZAQJY-OAHLLOKOSA-N 325.412 4.200 30 50 EIEA CCC(C)(C)C1CCC2(CC1)C[C@@H]2/C(O)=N/[C@@H]1CCC(O)=NC1=O 329200634 WIGMZWGWXJVOTF-IXVUQVCVSA-N 334.460 4.221 30 50 EIEA COCc1cc(C)nc(SCc2ccc(F)cc2Cl)c1C#N 2861423 HDCIGWJSWHIVLO-UHFFFAOYSA-N 336.819 4.493 30 50 EIEA N#Cc1c(SCc2ccc(Cl)cc2)sc2c(O)cc(=O)[nH]c12 4945397 HQDIXYPSVFYFQU-UHFFFAOYSA-N 348.836 4.113 30 50 EIEA N#Cc1ccc(F)c(CNc2ccn(-c3ccccc3Cl)n2)c1 132045436 PXUWVZISVRBLRK-UHFFFAOYSA-N 326.762 4.149 30 50 EIEA CCOC(=O)[C@H]1C(=O)C=C(c2ccsc2)C[C@H]1c1ccc(F)cc1 170623390 OQPOQBPNAIRYFW-FUHWJXTLSA-N 344.407 4.207 30 50 EIEA Cc1ccsc1CN(Cc1ccc(C#CCO)s1)CC(C)C 55327943 PJRZIDXSROUZFD-UHFFFAOYSA-N 333.522 4.120 30 50 EIEA C=CCOc1ccc(C(=O)Nc2ccnn2[C@H](C)CC)cc1OCC 55383685 GNOXTEJXWYWZNF-CQSZACIVSA-N 343.427 4.070 30 50 EIEA COc1cc(C#N)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 2877792 YZJGVJOZNKKFJB-UHFFFAOYSA-N 338.241 4.286 30 50 EIEA c1ccc(C/N=C2/N/C(=N/Cc3ccccc3)c3ccccc32)cc1 15401603 QOOCYXKCZORKRI-UHFFFAOYSA-N 325.415 4.183 30 50 EIEA CCCCCCCCCCCCC/C=C/[C@H](O)[C@H](CO)NC(C)=O 59676558 BLTCBVOJNNKFKC-LOVRKWTRSA-N 341.536 4.102 30 50 EIEA in-vitro Cc1sc(NC(=O)CCCC#N)nc1-c1c(F)cc(F)cc1F 360152463 UGZIDRKAIPJFKT-UHFFFAOYSA-N 339.342 4.168 30 50 EIEA CCN(CC)c1ccc(/N=C/c2cc([N+](=O)[O-])ccc2O)c(C)c1 57301870 LDFZKNFMVSCVOT-XDHOZWIPSA-N 327.384 4.206 30 50 EIEA CC(C)(C)OC(=O)Nc1ccccc1NC(=O)c1ccc(C#N)cc1 68774923 BGNKUHKIXBWPFA-UHFFFAOYSA-N 337.379 4.158 30 50 EIEA C[C@@H]1CCc2c(C(=O)[C@@H](C#N)c3nc4ccccc4n3C)csc2C1 122641074 FLDDOXRTOXTIKJ-TZMCWYRMSA-N 349.459 4.250 30 50 EIEA Cc1nc2c(s1)CCC[C@@H]2CN(C)C(O)=Nc1cscc1C 328623401 JBQBLEIHQUWJLW-GFCCVEGCSA-N 335.498 4.419 30 50 EIEA O=C1c2cccc3cccc(c23)C(=O)N1/N=C/c1ccc(Cl)cc1 59224 JGYCPAHMZOAZIB-SRZZPIQSSA-N 334.762 4.123 30 50 EIEA C/N=C(/S)N1N=C(c2ccccc2)C[C@@H]1c1ccccc1Cl 13496992 BBYFZWXQKILYRQ-MRXNPFEDSA-N 329.856 4.407 30 50 EIEA N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1N1CCOCC1 18122403 SMAKDFFPSWNZHK-UHFFFAOYSA-N 341.414 4.124 30 50 EIEA N#Cc1cc(Br)c(Br)cc1C(F)(F)F 64034003 COCONGCGJVRAOO-UHFFFAOYSA-N 328.913 4.102 30 50 EIEA Cc1nc(C)c(C(O)=Nc2c(O)cc(Br)cc2Cl)o1 328592047 RIXMZXKQDVLACH-UHFFFAOYSA-N 345.580 4.049 30 50 EIEA C#CCN1C(=O)S/C(=C/c2ccc(O[C@H](C)CC)c(Cl)c2)C1=O 1144539 LYVASCSQWNQTFS-HGLKBHAMSA-N 349.839 4.187 30 50 EIEA C=CCn1cc(CN(Cc2ccccc2)Cc2ncccc2C)c(C)n1 55392811 TUHBDJFWJQIXOD-UHFFFAOYSA-N 346.478 4.283 30 50 EIEA C[C@H](CNc1oc(-c2cccc3ccccc23)nc1C#N)N1CCCC1 170623780 YWYHAXWTDARJFV-OAHLLOKOSA-N 346.434 4.263 30 50 EIEA N#CC1(CCCNc2ccn(-c3ccccc3Cl)n2)CCOCC1 253420238 YTHPKANSNVJYMB-UHFFFAOYSA-N 344.846 4.038 30 50 EIEA C=CCc1ccc(OCCCCOc2ccc(C=O)cc2)c(OC)c1 2985821 AZLKZKUDODEYGQ-UHFFFAOYSA-N 340.419 4.474 30 50 EIEA COc1ccc(-c2nc(CN3CCC[C@@H](C#N)C3)c(C)o2)c(C)c1C 71730456 IXCQHBNLBGNNRU-INIZCTEOSA-N 339.439 4.011 30 50 EIEA CCCN(CC)C(=O)c1ccc(-c2nc3c(cc2C#N)CCCC3)cc1 534638338 SXIWSMMLGZHYHO-UHFFFAOYSA-N 347.462 4.371 30 50 EIEA CCCCC[C@H](O)/C=C/C1=C(C/C=C\CCCC(=O)O)C(=O)CC1 4521814 PRFXRIUZNKLRHM-HKVRTXJWSA-N 334.456 4.345 30 50 EIEA in-vivo C=C(C)C1(C(C)=O)[C@H]2c3ccccc3[C@H]1c1c(OC)ccc(OC)c12 101037487 GTPKSQTXFLOVOG-SFTDATJTSA-N 334.415 4.446 30 50 EIEA Cc1ccc(Cl)cc1NC(=O)/C(O)=C/C(=O)c1ccc(F)cc1 101355469 UTMIAXADLSTQRD-SXGWCWSVSA-N 333.746 4.051 30 50 EIEA CC(C)c1csc([C@@H](C#N)C(=O)c2noc3c2CCCCC3)n1 158989189 XSQCLYIBEDLFED-LBPRGKRZSA-N 329.425 4.013 30 50 EIEA Cc1ccc(C#N)cc1NC(=O)c1cc(OCc2ccccc2)ccn1 742596503 ZXJNGSYWOSZXEM-UHFFFAOYSA-N 343.386 4.093 30 50 EIEA O=C(NCCc1ccccc1)c1ccc(C#Cc2ccccc2)cc1 1220899 ZNWOMYWBORPBHX-UHFFFAOYSA-N 325.411 4.059 30 50 EIEA Cc1ccc(O)c(/C=N/Nc2ncnc3sc4c(c23)CCCC4)c1 4756457 ZGOKFBHLWKZLCZ-ZVBGSRNCSA-N 338.436 4.030 30 50 EIEA C=CCSc1nc(=O)c2c3c(sc2[nH]1)-c1ccccc1CC3 17124368 DOGMJWLKMZAIED-UHFFFAOYSA-N 326.446 4.028 30 50 EIEA Cc1cccc(/N=C(/S)Nc2ccc(N3CCOCC3)cc2)c1C 8683492 LKFMODNHNRMNJU-UHFFFAOYSA-N 341.480 4.169 30 50 EIEA Cc1nnc([C@H](C)N[C@H](C)c2ccc(-c3cccc(C#N)c3)cc2)o1 328587185 DHSJOVRRJSEKHO-KGLIPLIRSA-N 332.407 4.329 30 50 EIEA N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCC(=O)O 206004 GUHKKPYASPMLOV-UHFFFAOYSA-N 346.411 4.464 30 50 EIEA COc1c(C)cccc1C(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2 559977 AUYVPMHIOWGUSF-NSHDSACASA-N 340.448 4.314 30 50 EIEA N/C(Cc1ccc(Cl)cc1Cl)=N\OC(=O)CC1CCCCC1 4977839 ZZBARHREVGIJHO-UHFFFAOYSA-N 343.254 4.322 30 50 EIEA CC(C)=C1Oc2c(ccc3c2[C@H](c2ccc(F)cc2)CC(=O)O3)C1=O 218178895 DKEPXRWKCAMSJV-AWEZNQCLSA-N 338.334 4.136 30 50 EIEA CC(C)c1csc([C@H](C#N)C(=O)c2ccnn2C2CCCC2)n1 330102229 FZPJWKASGAHQHF-CYBMUJFWSA-N 328.441 4.068 30 50 EIEA CCC(CC)C(=O)Nc1cccc(C(=O)Nc2ccccc2C#N)c1 367315 ZGFCRBVUBBHHTD-UHFFFAOYSA-N 335.407 4.185 30 50 EIEA CCOC(=O)[C@@H]1S/C(=N/c2ccc(Cl)c(Cl)c2)N=C1C 17195452 KJBNRWAVJKJRJE-MUOMHZFWSA-N 331.224 4.120 30 50 EIEA N#Cc1cccc(-c2c(-c3ccccc3)ncn2C[C@H]2CCCO2)c1 65528062 KTEMVHHBDVBPDD-LJQANCHMSA-N 329.403 4.268 30 50 EIEA OC(=Nc1ccccc1O[C@@H]1CCOC1)c1cc(O)c2ccccc2c1 328594299 VMVLSTVQGCVHIZ-MRXNPFEDSA-N 349.386 4.349 30 50 EIEA CCOc1ccccc1/N=C(\O)c1c(N)sc2c1CC[C@H](C)C2 130390 QPYDCUQJDVEWIM-NSHDSACASA-N 330.453 4.490 30 50 EIEA C=CCCC(=O)NC[C@@H]1Cc2cc(-c3ccsc3)cc(Cl)c2O1 11841186 IKWPMUQKRPONQG-HNNXBMFYSA-N 347.867 4.454 30 50 EIEA N#Cc1ccccc1CN1CCCC[C@H]1c1nc2ccc(F)cc2[nH]1 72166589 XKYBQAYYCSLYRF-IBGZPJMESA-N 334.398 4.301 30 50 EIEA CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1N=[N+]=[N-] 137081910 FLPFGLNTCQQHNS-UHFFFAOYSA-N 348.491 4.146 30 50 EIEA in-vitro CC(C)(C)OC(=O)Nc1ccccc1CB1OC(C)(C)C(C)(C)O1 170007936 DLBXUIVJAYYERO-UHFFFAOYSA-N 333.237 4.208 30 50 EIEA O=C1CCCC2=C1[C@@H](c1cccs1)[C@H]1C(=O)c3ccccc3C1=N2 18116172 VNQPVGLEMOTYAH-QZTJIDSGSA-N 333.412 4.154 30 50 EIEA Cc1cc2c(cc1O)NC(=O)C[C@H]2c1ccc(-c2ccccc2C#N)o1 65419056 IQZHNRGMBSMZJW-MRXNPFEDSA-N 344.370 4.306 30 50 EIEA CC(=O)N[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 257358204 SDLZQPJEYFVSOQ-OWQNAKTJSA-N 329.484 4.023 30 50 EIEA CC(C)c1ccc(OCCNc2c(C#N)cnc3cnccc23)cc1 2325776973 SVZZWIGHIUBZIQ-UHFFFAOYSA-N 332.407 4.116 30 50 EIEA O=C(/C=C/Nc1ccc(Br)cc1F)c1cccs1 1121589 MEUITMQIYLGTIX-AATRIKPKSA-N 326.190 4.458 30 50 EIEA CC(C)(C)c1ccc(Cn2ccc(-c3ccco3)c(C#N)c2=O)cc1 1403944 WUIFUEMKLDXUEJ-UHFFFAOYSA-N 332.403 4.326 30 50 EIEA C=CCOc1ccc(C(=O)Nc2ccnn2[C@@H](C)CC)cc1OCC 55383689 GNOXTEJXWYWZNF-AWEZNQCLSA-N 343.427 4.070 30 50 EIEA N#CCCSc1ccccc1NC(=O)c1noc2c1CCCCC2 153123690 YUIODKNBKZFBBM-UHFFFAOYSA-N 341.436 4.202 30 50 EIEA CCOC(=O)[C@@H]1C(=O)C=C(c2cccs2)C[C@H]1c1ccccc1C 428070 YNBGRWSAGLWYGH-LPHOPBHVSA-N 340.444 4.376 30 50 EIEA COc1ccc(NC(=O)c2ccc(C#Cc3ccccc3)cc2)cc1 436900 OYCIWBSSYMZQLA-UHFFFAOYSA-N 327.383 4.347 30 50 EIEA O=C(/C=C/c1c[nH]c2ccc(Br)cc12)c1ccncc1 3995992 DWJJHEMSKLZAQJ-DAFODLJHSA-N 327.181 4.222 30 50 EIEA Cc1cc([N+](=O)[O-])ccc1/N=C/c1cc(Br)ccc1O 4160066 DFRQKHVTDLUODS-LZYBPNLTSA-N 335.157 4.122 30 50 EIEA Fc1cccc(/C=N/n2c(-c3cccc(Cl)c3)n[nH]c2=S)c1 5996301 MQFHFCCNJNMXCC-GIJQJNRQSA-N 332.791 4.282 30 50 EIEA CCc1noc(C)c1C(=O)Nc1sc2c(c1C#N)CCCCCC2 13327694 GFKWFMZYRRCOHK-UHFFFAOYSA-N 343.452 4.390 30 50 EIEA C=CCOc1ccc(COc2ccc(CC(=O)O)cc2Cl)cc1C 5793148 UCIWKKDVCCGRQC-UHFFFAOYSA-N 346.810 4.419 30 50 EIEA C=CCn1c(-c2cc3cc(Br)ccc3o2)n[nH]c1=S 5817018 BFHFWDMFOOBFSZ-UHFFFAOYSA-N 336.214 4.302 30 50 EIEA Cc1ccc(/C=N/n2c(S)nnc2-c2ccccc2Cl)s1 5969503 GJSYHLKDBRJMGE-LZYBPNLTSA-N 334.857 4.139 30 50 EIEA Cc1ccc(NC2(C#N)CCN(C(=O)OCc3ccccc3)CC2)cc1 304461069 ZZOFZSCTUTZNKP-UHFFFAOYSA-N 349.434 4.102 30 50 EIEA COc1ccc(CC(=O)O[C@@H](C(O)=Nc2ccccc2)C(C)C)cc1 328590561 WBVHIFADWSDWNW-LJQANCHMSA-N 341.407 4.094 30 50 EIEA C#CCCC1(CCC(=O)NC2CC(c3cccc(Cl)c3)C2)N=N1 952880161 DDCGJPBYIMNXKM-UHFFFAOYSA-N 329.831 4.058 30 50 EIEA COc1ccc([C@@H]2Nc3ncccc3NC3=C2C(=O)CC(C)(C)C3)cc1 18244348 MWULTKCYKSMLOV-IBGZPJMESA-N 349.434 4.312 30 50 EIEA N#CCOc1ccc2c(=O)c(Oc3ccccc3Cl)coc2c1 1915119 MECHIQGDEOSJJP-UHFFFAOYSA-N 327.723 4.141 30 50 EIEA biogenic,in-vitro C=CCCC(=O)N1CCc2onc(-c3cccc4ccccc34)c2C1 11706958 FFKDEYQSDNYYMI-UHFFFAOYSA-N 332.403 4.346 30 50 EIEA CC[C@H](c1ccncc1)n1ccnc1-c1ccc(C#CC(C)(C)O)cc1 71388628 SYMJUACITWLFCK-HXUWFJFHSA-N 345.446 4.067 30 50 EIEA Cc1cc(Cl)nc(/N=C(\N)Nc2ccc(Cl)c3ccccc23)n1 96027625 VAFVYDQNOWLKAH-UHFFFAOYSA-N 346.221 4.303 30 50 EIEA CC1(C)CC(=O)C2=C(C1)NC(=S)[C@H](C#N)[C@H]2c1ccc(Cl)cc1 100363640 PZTQPAIVZBBREJ-IUODEOHRSA-N 344.867 4.137 30 50 EIEA COc1ccccc1/C=C/C=N/n1c(S)nnc1C1CCCCC1 2333050 LZIPXNVTYQCQDR-MMWWNLEXSA-N 342.468 4.170 30 50 EIEA N#Cc1ccccc1NC(=O)c1ccc(Cl)cc1Br 156470024 DQKJKZOTUQJXBE-UHFFFAOYSA-N 335.588 4.226 30 50 EIEA CCCCCCC/C=C\CCCCCCC(=O)OC[C@@H](O)CO 1501016273 CRXZGWVXXGFOLB-GIFJBRJJSA-N 328.493 4.140 30 50 EIEA C#CCCC1(CCC(=O)N2CC[C@@H](c3ccc(F)c(F)c3)[C@H]2C)N=N1 1875382087 QGPCNAUNFRAJPL-UKRRQHHQSA-N 345.393 4.025 30 50 EIEA C=C(C)COc1ccccc1C(=O)Nc1cccc(NC(=O)CC)c1 9230933 CHVLOUMHPNKKRB-UHFFFAOYSA-N 338.407 4.242 30 50 EIEA C[C@@H]1SCCN(CCCC2(C#N)CCOCC2)[C@@H]1c1ccccc1 282086352 UWKOSPQMEPJQNK-HKUYNNGSSA-N 344.524 4.266 30 50 EIEA CCc1ccc(N2CC(=O)C(=C3Sc4ccccc4N3C)C2=N)cc1 1875390670 ZKTODUVBOHNENY-UHFFFAOYSA-N 349.459 4.069 30 50 EIEA C=CCOc1ccccc1NC(=O)N1CCCC[C@H]1c1cc(C)on1 97717135 MKUXDQHYATUZPC-KRWDZBQOSA-N 341.411 4.307 30 50 EIEA CCn1c(-c2ccc(Oc3cnccn3)cc2)nc2cc(C#N)ccc21 155100235 RKBIAYPSNOOCJL-UHFFFAOYSA-N 341.374 4.177 30 50 EIEA CC(C)(C)[C@H]1CN(C(=O)c2cccc(C#N)c2)C[C@@H](c2ccccc2)O1 1857716477 NTJZGPDGHAWTSK-VQTJNVASSA-N 348.446 4.187 30 50 EIEA Cc1noc(C2CC2)c1N/C(O)=N/CC1CC(c2ccccc2)C1 328586432 UDVHWNDDBWHYOP-UHFFFAOYSA-N 325.412 4.380 30 50 EIEA CCOc1cc(C#N)cc(Cl)c1OC(=O)c1ccccc1Cl 4808065 QXVONSWVCMEPCH-UHFFFAOYSA-N 336.174 4.483 30 50 EIEA CC1(C)OB(c2ccc(OCc3cccc(Cl)c3)cc2)OC1(C)C 310515046 RLHZHPXCMQNWFT-UHFFFAOYSA-N 344.647 4.218 30 50 EIEA C=CCn1c2ccccc2c2nnc(SCc3ccccc3)nc21 176086 PEHXVHNBYBXGLB-UHFFFAOYSA-N 332.432 4.458 30 50 EIEA N#Cc1cccc(Oc2cc(F)c(CN3CCCC3)c(Cl)c2)n1 67690555 OMOYCFIUBMTWQJ-UHFFFAOYSA-N 331.778 4.134 30 50 EIEA COc1ccc(/C=C/C(=O)c2ccc(-n3cccc3)cc2)cc1OC 4050280 VGLAZJDFNNGORL-VZUCSPMQSA-N 333.387 4.391 30 50 EIEA C=CCN(CCC#N)Cc1cn(-c2ccccc2)nc1-c1ccccc1 428866349 YLUKRVUTFRGWQA-UHFFFAOYSA-N 342.446 4.441 30 50 EIEA COc1ccc(/C=C/C(=O)c2cccc(Br)c2)cc1OC 5073032 CIADKJFJYZARIL-SOFGYWHQSA-N 347.208 4.362 30 50 EIEA CC1(C)CC(=O)C(=C2NC3(CCCCC3)Cc3ccccc32)C(=O)C1 100072839 RJUZRDGEFIQVMG-UHFFFAOYSA-N 337.463 4.205 30 50 EIEA CC1(C)c2cc(C#N)ccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21 223532713 FBEWREHWMQOAHH-UHFFFAOYSA-N 345.251 4.164 30 50 EIEA O=C(/C=C/c1ccco1)c1cc2cc(Br)ccc2oc1=O 25668155 LBRZOQPYAQAYLI-SNAWJCMRSA-N 345.148 4.045 30 50 EIEA C=CCOc1ccccc1CN1CCN(c2cccc(Cl)c2)CC1 55292393 NAKMDKQEDDMPGW-UHFFFAOYSA-N 342.870 4.227 30 50 EIEA C=C[C@](C)(C[C@@H](OC)[C@]1(C)C2=C(CCC2=O)CC[C@@H]1C)[C@H](O)CC 101140220 LECQFYAXBMWBMJ-LLKJBZILSA-N 334.500 4.450 30 50 EIEA CC(C)[C@@H]1OB(c2ccccc2)O[C@@H](C(C)C)P1c1ccccc1 195787788 AUEUGUDZHYRQQE-WOJBJXKFSA-N 340.212 4.200 30 50 EIEA CCCc1cnc(N=C(O)[C@H]2CCO[C@@H]2c2cnn(C(C)C)c2)s1 328615576 AXLBQWZNZNCUIM-LSDHHAIUSA-N 348.472 4.239 30 50 EIEA COc1ccc(/C=N/c2ccc3nn(-c4ccccc4)nc3c2)cc1 22204406 AELIJIPLPZOPEY-KGENOOAVSA-N 328.375 4.180 30 50 EIEA CCCCCCC/C=C\CCCCCCC(=O)OC[C@H](O)CO 1501016272 CRXZGWVXXGFOLB-CNZFZVQHSA-N 328.493 4.140 30 50 EIEA CC(=O)O[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 1772491737 DJPZSBANTAQNFN-YQPXSLGVSA-N 330.468 4.450 30 50 EIEA COc1ccc(C2CC(=O)C(=CNc3ccc(C)c(C)c3)C(=O)C2)cc1 442168 VQMZNIHVGRLKGG-UHFFFAOYSA-N 349.430 4.324 30 50 EIEA O=C(O)c1c(C(F)(F)F)cc(C(F)(F)F)cc1C(F)(F)F 100119392 AQXAOQFYVRCSBV-UHFFFAOYSA-N 326.114 4.441 30 50 EIEA in-vitro CC(C)(C)OC(=O)N1CCC(C#N)(Nc2cccc(Cl)c2)CC1 300830659 KFGNJVIGLYFLND-UHFFFAOYSA-N 335.835 4.045 30 50 EIEA CC(C)(C)c1cnc(N=C(O)c2csc([C@@H]3CCCO3)n2)s1 328800553 YNDOPCIOOJOUBA-JTQLQIEISA-N 337.470 4.385 30 50 EIEA O/C(=N/C1(c2ccc(F)cc2F)CCCCC1)c1csc(O)n1 329969284 XGERMDCOXPNINL-UHFFFAOYSA-N 338.379 4.291 30 50 EIEA CC1CCN(c2oc([C@@H]3C[C@@H]3c3cccc(F)c3)nc2C#N)CC1 1775975935 MHCWVZOSZLRDOS-HZPDHXFCSA-N 325.387 4.193 30 50 EIEA O=C1CCCC2=C1[C@H](c1cccc([N+](=O)[O-])c1)Nc1ccccc1N2 106662 YRROALCVPAGLLZ-IBGZPJMESA-N 335.363 4.181 30 50 EIEA COc1ccccc1OCC#CCN1CCC(Cc2ccccc2)CC1 2863122 KSILQTDVBIRJQY-UHFFFAOYSA-N 349.474 4.032 30 50 EIEA C#CCSc1nc2ccccc2n1C(=O)/C=C/c1ccc(OC)cc1 3876834 BHWAQFRGZVFGHI-JLHYYAGUSA-N 348.427 4.124 30 50 EIEA c1ccc2c(c1)CCC/C2=N/OCO/N=C1/CCCc2ccccc21 42378122 MNLLNPWQXZXYKH-YEUCEMRASA-N 334.419 4.458 30 50 EIEA CCCCCC(=O)CC[C@H]1C(=O)C=C[C@@H]1C/C=C\CCCC(=O)O 27646200 GCYWVCQBMLYQGZ-BFVRRIQPSA-N 334.456 4.489 30 50 EIEA in-vitro C=C(C)COc1ccccc1C(=O)N1CCC(c2ccncc2)CC1 55183060 YYUPFNOVGKHNGG-UHFFFAOYSA-N 336.435 4.056 30 50 EIEA C[C@@H](Nc1nc(Cl)c(C#N)s1)c1ccc(NC(=O)C2CC2)cc1 286048479 HQCQKVXAZDKVSN-SECBINFHSA-N 346.843 4.190 30 50 EIEA COc1ccc([C@H]2CC(=O)C=C(Nc3ccc(F)cc3F)C2)cc1 117805 MMGDUWCNRAKHFQ-CYBMUJFWSA-N 329.346 4.416 30 50 EIEA CCOC(=O)[C@@H]1C(=O)C=C(c2cccs2)C[C@@H]1c1ccccc1C 428068 YNBGRWSAGLWYGH-APWZRJJASA-N 340.444 4.376 30 50 EIEA CCOc1ccc(C(=O)/C=C/c2ccc(OC3CSC3)cc2)cc1 4851642 YJFVQFWNUACWQA-LFYBBSHMSA-N 340.444 4.476 30 50 EIEA CCOC(=O)[C@H](C#N)[C@H](c1ccc(C)cc1)[C@H]1CCO[C@@](C)(CC)C1 5068079 AAVPTEIKESEQEC-PXCRPINLSA-N 343.467 4.377 30 50 EIEA Clc1ccc(/C=N/N2CCN(Cc3ccccc3)CC2)cc1Cl 19419360 VPLQVVWFZJGKDT-FYJGNVAPSA-N 348.277 4.145 30 50 EIEA Clc1ccc(CN2CCN(/N=C/c3cccc(Cl)c3)CC2)cc1 19833915 RUEXXMNYZXDMRT-FYJGNVAPSA-N 348.277 4.145 30 50 EIEA C/C(=N\N)[C@@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N\N)CC[C@]4(C)[C@H]3CC[C@@]21C 1857666578 WVLSVRGWXOQKDI-IWGNXGHDSA-N 342.531 4.215 30 50 EIEA O=[N+]([O-])c1ccc(N/N=C2\C[C@H]3CCCC[C@H]2CC3)c([N+](=O)[O-])c1 104283357 YTINOUCLXLKUEY-UOCPZWJTSA-N 332.360 4.261 30 50 EIEA CC(C)N(C(=O)c1ccnc(C#N)c1)c1cccc(C(F)(F)F)c1 193689206 CNQGFSATSQRQMY-UHFFFAOYSA-N 333.313 4.027 30 50 EIEA Cc1ccc(Cl)c(OCC(=O)Nc2sc(C)c(C)c2C#N)c1 2872808 QIXOCFWYPKPEIP-UHFFFAOYSA-N 334.828 4.216 30 50 EIEA N#Cc1cc2c(Br)c(-c3ccccc3)n(O)c2cc1C#N 299864692 RWLZERFFAVQFOV-UHFFFAOYSA-N 338.164 4.051 30 50 EIEA OC(C[C@@H]1CCCCC(O)=N1)=Nc1ccccc1[C@H](O)C(F)(F)F 328588065 OQGIAGFGJKWCMZ-BONVTDFDSA-N 344.333 4.160 30 50 EIEA N#CCc1cccc2c1CCN(C(=O)Nc1ccc(F)c(C3CC3)c1)C2 888100259 BFPSQOMBDVBPRT-UHFFFAOYSA-N 349.409 4.359 30 50 EIEA C=CCn1c(-c2ccc([N+](=O)[O-])cc2)nc(=S)c2c1CCCC2 202441 GLNKICJPOOVXIG-UHFFFAOYSA-N 327.409 4.253 30 50 EIEA O=C1/C(=C/c2ccsc2)SC(=S)N1/N=C/c1ccsc1 2977657 MEHGHKIDHQPFIN-UDTAFQIDSA-N 336.488 4.045 30 50 EIEA O=C(/C=C/c1cc2c(cc1Br)OCO2)c1cccs1 5059504 KBXZKLFIYPJFGL-ONEGZZNKSA-N 337.194 4.135 30 50 EIEA COc1ccccc1Oc1ncccc1CNc1nc(C)ccc1C#N 67587302 RPTOYWXRALGGRS-UHFFFAOYSA-N 346.390 4.070 30 50 EIEA CC[C@]1(c2ccc(-c3ccccc3)cc2)O[C@@H](OC(C)=O)C=CC1=O 71769377 GTAHYLWVBMXNLQ-NHCUHLMSSA-N 336.387 4.004 30 50 EIEA Clc1cccc(C=NN2CCN(Cc3ccccc3Cl)CC2)c1 238900568 JPMDCIVQXOUOON-UHFFFAOYSA-N 348.277 4.145 30 50 EIEA C[C@H](c1ccc(-c2ccc(C#N)c(Cl)c2)cc1)N1CCOCC1 426545180 YFMWMYALSRJGKT-CQSZACIVSA-N 326.827 4.272 30 50 EIEA Cc1ccc(N2CCN(/N=C/c3cccc4ccccc34)CC2)cc1 1743432 NHNKQZNGVJBAFY-HAVVHWLPSA-N 329.447 4.304 30 50 EIEA Nc1ccccc1/C(=N/Nc1ccc([N+](=O)[O-])cc1)c1ccccc1 5338278 DNLDHLCLOIYUGS-ZBJSNUHESA-N 332.363 4.042 30 50 EIEA C#CCOc1ccc2ccccc2c1/C=C1/SC(=O)N(CC=C)C1=O 4949480 XTUQHZIRZPKNPQ-QGOAFFKASA-N 349.411 4.074 30 50 EIEA C=CCc1cc(CN2CCCC[C@@H]2c2nc(C)no2)ccc1OCC 55053863 LWLVSSNIGSPNSG-GOSISDBHSA-N 341.455 4.232 30 50 EIEA C=C(C)COc1cccc(C(=O)Nc2c(C)cnn2[C@@H](C)C2CC2)c1 55271103 UVYFRNMKJFGBOU-HNNXBMFYSA-N 339.439 4.370 30 50 EIEA CCCCCCCOC(=O)C[C@@H]1c2cc(OC)ccc2N(C=O)[C@H]1C 64858348 PGYCVSQBTDPQHE-RDJZCZTQSA-N 347.455 4.047 30 50 EIEA in-vitro C=CCc1cccc(C(C)C)c1NC(=O)N1CCC[C@H](N(C)C)CC1 253428486 APIOHNFMLREQBR-SFHVURJKSA-N 343.515 4.487 30 50 EIEA CCC1(CC)C[C@@H]1CNC(=O)N1CCC(C#N)(c2ccccc2)CC1 534587775 JILBUMDBXJFDTH-GOSISDBHSA-N 339.483 4.080 30 50 EIEA C=CCc1ccc(OCCCOc2cccc(C=O)c2)c(OC)c1 2985833 MFODVEQXUPNKPW-UHFFFAOYSA-N 326.392 4.084 30 50 EIEA C=CCN(CC=C)C(=O)c1cc(C)nc2onc(-c3ccccc3)c12 13641764 HLIOKADPUPLHSZ-UHFFFAOYSA-N 333.391 4.012 30 50 EIEA N#Cc1cccnc1Oc1cc(F)c(CN2CCCC2)c(Cl)c1 67946924 PKMMFEOIEPLPIK-UHFFFAOYSA-N 331.778 4.134 30 50 EIEA C[C@@H](NC(=O)N(CCC#N)c1ccccc1F)[C@H](C)c1ccccc1 170616162 AWOFNOKAKIAHGH-JKSUJKDBSA-N 339.414 4.448 30 50 EIEA C=CCc1cccc(C(C)C)c1NC(=O)N1CC[C@@H]2CCN(C)C[C@H]21 276359306 AEAQFEJOWLZYSA-QFBILLFUSA-N 341.499 4.096 30 50 EIEA C[C@H](c1cccc(C#N)c1)N1CCC[C@@H](c2ncc(C(F)(F)F)[nH]2)C1 277727026 GRDSOFZXFLKMJT-IUODEOHRSA-N 348.372 4.241 30 50 EIEA Cc1cc2c(c(C)c1Cl)C(=O)/C(=C/c1ccc(O)c([N+](=O)[O-])c1)O2 299738141 BDQSTZZTZRCNED-AUWJEWJLSA-N 345.738 4.187 30 50 EIEA Cc1cc(C)n(-c2ccc(N=C(O)[C@@H]3CCC(=O)[C@@H](C)C3)cc2F)n1 328948613 KRCRZBVHJLWERP-SMDDNHRTSA-N 343.402 4.222 30 50 EIEA C=CCc1ccc(OCCn2cc(C=O)c3ccccc32)c(OC)c1 615691 RAOAAILNUWGQRX-UHFFFAOYSA-N 335.403 4.270 30 50 EIEA O=c1cc(C(F)(F)C(F)(F)OC(F)(F)F)oc2ccccc12 4122105 GKDRBMSZZSGCHX-UHFFFAOYSA-N 330.155 4.014 30 50 EIEA CC(C)(C)c1cc(NC(=O)CSCc2cccnc2)c(C#N)s1 154257239 JALCGOOQUCUBPL-UHFFFAOYSA-N 345.493 4.184 30 50 EIEA N#CC1CCC(CNC(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)CC1 282566481 CNQAJBDIKNEPED-OLXNUALESA-N 345.874 4.215 30 50 EIEA N#Cc1ccc(NC(=O)N2CCC[C@@H]2c2cc(F)ccc2F)cc1F 2325818602 MGOOTKZMHAUTMD-QGZVFWFLSA-N 345.324 4.345 30 50 EIEA O=[N+]([O-])c1ccc(/C=N/Nc2ncc(C(F)(F)F)cc2Cl)cc1 5863771 KKUDVTQJYAIUTI-KPSZGOFPSA-N 344.680 4.108 30 50 EIEA COc1ccc([C@H](C#Cc2ccccc2)CN)cc1OC1CCCC1 71863876 AFVBSOVZQVUCKZ-LJQANCHMSA-N 335.447 4.111 30 50 EIEA Cc1ccc([C@H]2C[C@H](C)CCN2CCCC2(C#N)CCOCC2)o1 282105144 WLJWOMPKZJWTHG-SJLPKXTDSA-N 330.472 4.462 30 50 EIEA C[C@@H]1CCC[C@@H](OCc2cccc(N=C(O)N3CCCOCC3)c2)C1 328587097 XWWWHNFRJRSFPS-VQIMIIECSA-N 346.471 4.050 30 50 EIEA CCOc1ccccc1C(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2 315010 AOZYOKNGSQYDKA-LBPRGKRZSA-N 340.448 4.396 30 50 EIEA COc1ccc(-c2c(C)sc(NC(=O)c3ccncc3)c2C#N)cc1 13328110 PQSACSVWYMACRP-UHFFFAOYSA-N 349.415 4.251 30 50 EIEA Cn1cc(-c2nc3cc(C#N)ccc3[nH]2)c(-c2cccc(Cl)c2)n1 72434277 DPXMECCINHXBHD-UHFFFAOYSA-N 333.782 4.155 30 50 EIEA C[C@]12C=CC(=O)C=C1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H]1CCC21OCCO1 253527783 AOYBIWCQSGSYJF-MFKWGIFDSA-N 328.452 4.037 30 50 EIEA COc1ccc([C@@H]2C[C@H]2c2nc(C#N)c(N3CCC(C)CC3)o2)cc1 1857799191 QLHJFHXXJAADIH-DLBZAZTESA-N 337.423 4.062 30 50 EIEA C#CCCC1(CCC(=O)Nc2c(C)nn(C3CCCCC3)c2C)N=N1 1875381894 KIZZQUVDAZXDQC-UHFFFAOYSA-N 341.459 4.299 30 50 EIEA COc1ccccc1C(=O)Nc1sc2c(c1C#N)CCCCC2 2814157 HWEFKVXVEWDFPG-UHFFFAOYSA-N 326.421 4.150 30 50 EIEA CCOc1ccc(/C=C/c2nc(C#N)c(NCc3cccnc3)o2)cc1 4839571 QPMFSAGQHWBCCS-JXMROGBWSA-N 346.390 4.122 30 50 EIEA Cc1cc(C(F)(F)F)nc(/N=C(\N)Nc2ccc3ccccc3c2)n1 6275704 DRBWNOOKWQXRBW-UHFFFAOYSA-N 345.328 4.015 30 50 EIEA CCC(CC)n1ncc(/C(O)=N/Cc2nc3cc(F)ccc3o2)c1C 328593646 SFHJFUKMQIVOEP-UHFFFAOYSA-N 344.390 4.338 30 50 EIEA O/C(=N/[C@H]1CCCc2occc21)N1CCCn2c(cc3ccccc32)C1 329240110 MKYZBRZMFPXWMI-SFHVURJKSA-N 349.434 4.432 30 50 EIEA COc1ccc(C(=O)c2sc(Nc3ccccc3)c(C#N)c2N)cc1 552106 LYDNKAURZBLNFK-UHFFFAOYSA-N 349.415 4.185 30 50 EIEA COc1ccccc1[C@@H](/N=C(/O)C(F)(F)C(F)F)c1ccccn1 328590520 RXFWDWXZCXPGGJ-CYBMUJFWSA-N 342.292 4.037 30 50 EIEA C=CCCC(=O)O[C@H](Cn1ccnc1)c1ccc(Cl)cc1Cl 726500210 TZUMMFZWCBCCJP-OAHLLOKOSA-N 339.222 4.441 30 50 EIEA COc1cccc([C@H](CC(=O)c2ccc(Cl)cc2)C(C#N)C#N)c1 133187 ZJOCKWJYQSJGHO-SFHVURJKSA-N 338.794 4.369 30 50 EIEA Cc1cccc(/C=N/n2c(S)nnc2-c2ccccc2Cl)c1 5969755 VKPUVQAPIRVONN-VCHYOVAHSA-N 328.828 4.078 30 50 EIEA N#Cc1ccccc1-c1ccc(-c2nccn2[C@@H]2CCC[C@H](CO)C2)o1 1857731671 WOAIFIFDPCYPLR-DOTOQJQBSA-N 347.418 4.405 30 50 EIEA Cc1ccc2c(c1)/C(=C/C(=O)c1ccc(Br)s1)C(=O)N2 618367 ZOCGMVHZFPOJIC-YFHOEESVSA-N 348.221 4.037 30 50 EIEA C#CCOC(=O)c1ccccc1C(=O)Nc1ccc(Cl)cc1Cl 3105972 TWQWCRKUKZLSRP-UHFFFAOYSA-N 348.185 4.036 30 50 EIEA O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1cccc(Br)c1 5073143 LFZWNEGEMSRTCH-BQYQJAHWSA-N 332.153 4.253 30 50 EIEA Cc1ccc2c(ccc[n+]2CC(=O)c2ccc(Br)cc2)c1 5942838 RHDFTEUZSXJBKG-UHFFFAOYSA-N 341.228 4.081 30 50 EIEA O=C(C[n+]1ccc(-c2cccc3ccccc23)nc1)c1ccccc1 6337860 OVQKOABIKMAIJD-UHFFFAOYSA-N 325.391 4.072 30 50 EIEA CO[C@@H]1CCC[C@H](CC(=O)N[C@@H](C#N)c2ccc(C(C)(C)C)cc2)C1 331049017 HEGVRGVUPVZFCT-IPELMVKDSA-N 342.483 4.260 30 50 EIEA Cc1ccccc1-c1nc2ccccc2c(=O)n1/N=C/c1ccccc1 2981291 LOUGESDEMKMCBL-HZHRSRAPSA-N 339.398 4.254 30 50 EIEA N#Cc1c(-c2c3ccccc3cc3ccccc23)[nH]c(=S)[nH]c1=O 22135368 ZTXHREGLQUYDIY-UHFFFAOYSA-N 329.384 4.278 30 50 EIEA CCOc1ccc(N(CCC#N)C(=O)c2cccc3ncccc23)cc1 114686853 LEDMCMPTEMKRIS-UHFFFAOYSA-N 345.402 4.194 30 50 EIEA COC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 253498628 XWFWMYFLNHTEBF-HCNLZUIDSA-N 330.468 4.308 30 50 EIEA O/C(=N/Cc1cc2cc(F)ccc2s1)[C@@H]1CCc2n[nH]cc2C1 328590328 GQEAYFKPYNLWEN-SNVBAGLBSA-N 329.400 4.025 30 50 EIEA Cc1cccc(/C(N)=N/OC(=O)c2ccccc2-c2ccccc2)c1 5013614 HFKMVHLPZIDBJA-UHFFFAOYSA-N 330.387 4.139 30 50 EIEA C#CCN(Cc1ccco1)Cc1nc(-c2cc(F)ccc2F)oc1C 19221824 JQNDGTARORHDSQ-UHFFFAOYSA-N 342.345 4.157 30 50 EIEA CC1(C)CC(=O)C(=CNC(c2ccccc2)c2ccccc2)C(=O)C1 100441233 CXFOSGNCWLDKFK-UHFFFAOYSA-N 333.431 4.208 30 50 EIEA C=C1C[C@@H]2CC[C@H](C1)N2C(=O)c1ccccc1-c1ccccc1C(=O)O 659229139 PGNOFUCHLLLGIQ-IYBDPMFKSA-N 347.414 4.375 30 50 EIEA CCCCC/C=C/C=C1/C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O 5978026 QUGBPWLPAUHDTI-PLGLXCLHSA-N 334.456 4.200 30 50 EIEA in-vitro COC(=O)[C@@H]1CC[C@@H]2[C@H]3C(=O)C=C4C=CCC[C@]4(C)[C@@H]3CC[C@@]12C 257346516 NYAVTQHXZMLSRY-NILCCBDTSA-N 328.452 4.084 30 50 EIEA C#CCCC1(CCC(=O)N2CCCC[C@@H]2c2ccc(CC)o2)N=N1 952881322 MJAIDNQCLOUQCA-MRXNPFEDSA-N 327.428 4.251 30 50 EIEA CCOc1ccccc1/C=N/NC(=S)Nc1cccc(Cl)c1 4360406 VELNNSDHYZDVGQ-WOJGMQOQSA-N 333.844 4.059 30 50 EIEA Cc1nc(-c2ccccc2)nc(N/N=C/c2cccc([N+](=O)[O-])c2)c1C 4595684 OYSLUUVSDGJICB-UDWIEESQSA-N 347.378 4.115 30 50 EIEA COc1cc(/C=N/O)ccc1OCc1ccc(Cl)cc1Cl 16214691 ACWGZTSBFZXDDI-QGMBQPNBSA-N 326.179 4.389 30 50 EIEA C=CCNc1ccccc1C(=O)N(Cc1ccc(C)s1)C1CC1 65528569 WEMPFKKDQKXOCN-UHFFFAOYSA-N 326.465 4.459 30 50 EIEA COc1ccc(C(=O)/C=C/Nc2cc(Cl)ccc2C)cc1OC 352473 HLHPKUIECYGFSI-CMDGGOBGSA-N 331.799 4.474 30 50 EIEA CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](O)CO 32840895 KVYUBFKSKZWZSV-JTHGQSKGSA-N 328.493 4.140 30 50 EIEA in-vitro C=C1C[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]2(C)[C@]1(O)C(C)=O 253536107 CAHSRYQWSFJFGS-SPZHGEQOSA-N 342.479 4.005 30 50 EIEA O=C1CCCC2=C1[C@@H](c1ccsc1)CC(=O)N2c1ccccc1F 1079510 RYTIKKALJORDDL-CYBMUJFWSA-N 341.407 4.415 30 50 EIEA Cc1ccccc1[C@H]1CC(=O)NC2=C1C(=O)C[C@H](c1cccs1)C2 6819548 VCDKESGYAWSRIZ-UKRRQHHQSA-N 337.444 4.061 30 50 EIEA Cn1cccc1/C=C(\C(=O)c1ccccc1)c1nc2ccccc2[nH]1 5044834 BQGXGIVUPVLBMA-SAPNQHFASA-N 327.387 4.325 30 50 EIEA Cc1ccc(C(=O)N/C(=C\c2ccccc2)C(=O)c2nccs2)cc1 5217309 NWAKSLWLGSRJFW-LGMDPLHJSA-N 348.427 4.105 30 50 EIEA COc1ccc(N/C(S)=N/CCc2c[nH]c3ccccc23)cc1 8683703 USHGHTOQCIQMRQ-UHFFFAOYSA-N 325.437 4.117 30 50 EIEA C=CCn1c(SCc2ccccc2N(C)C)nnc1-c1ccco1 123912622 DQYWIDWEJAWWTK-UHFFFAOYSA-N 340.452 4.082 30 50 EIEA N#Cc1ccc(C(=O)Nc2ccc3[nH]c(-c4ccco4)nc3c2)s1 340511475 NGOGLHXHKXREBX-UHFFFAOYSA-N 334.360 4.008 30 50 EIEA C[C@]12C/C(=C/O)C(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(C)O 118933273 ICMWWNHDUZJFDW-WUUIRBGBSA-N 332.484 4.401 30 50 EIEA Cc1nc(CC(=O)Nc2cc(C(C)(C)C)sc2C#N)c(C)s1 179545823 RAKSXLDUIWVFGE-UHFFFAOYSA-N 333.482 4.172 30 50 EIEA C[C@H](C#N)CSc1ccccc1NC(=O)N1CCS[C@H](C)[C@H]1C 240225438 DHUHGLGMFTXGFN-MGPQQGTHSA-N 349.525 4.296 30 50 EIEA N#Cc1ccc2c(c1)CCCN2C(=O)c1ccc2c(c1)CCCCC2=O 297928120 YSLLNEAGBASGJQ-UHFFFAOYSA-N 344.414 4.060 30 50 EIEA CC(=O)[C@@H]1CC[C@@H]2[C@H]3C[C@@H](C)C4=CC(=O)CC[C@]4(C)[C@@H]3C(=O)C[C@@]12C 1974 NUSUWEUUEXDJDY-IPLYQBINSA-N 342.479 4.149 30 50 EIEA COc1ccc(OC)c(/C=C/C(=O)c2cccc(OC(F)F)c2)c1 6641980 KJGAPGKDWFDVLQ-SOFGYWHQSA-N 334.318 4.201 30 50 EIEA C[C@H]1CC(=O)C2=C(C1)Nc1nc3ccccc3n1[C@@H]2c1ccc(F)cc1 9009993 HCJQGEGNSOSYCG-MPBGBICISA-N 347.393 4.443 30 50 EIEA Cc1cc2nc(N[C@@H](C)c3cccc(C#N)c3)c3ccccc3n2n1 743459656 KNMGHFUSDPBQCM-AWEZNQCLSA-N 327.391 4.236 30 50 EIEA CC[C@@H](Oc1ccccc1)C(=O)Nc1sc2c(c1C#N)CCCC2 64686 FYMKJXIUOQGUHW-MRXNPFEDSA-N 340.448 4.295 30 50 EIEA CC1(C)OB(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC1(C)C 169956814 GGMXSSNJKVWXMD-UHFFFAOYSA-N 340.072 4.023 30 50 EIEA in-vitro Cc1ccc([C@@H]2C[C@H](C)CCN2CCCC2(C#N)CCOCC2)o1 282105138 WLJWOMPKZJWTHG-AEFFLSMTSA-N 330.472 4.462 30 50 EIEA C/C(=N\Nc1cc(Cl)nc(C)n1)c1ccc(Br)cc1 4595590 XBCSDHWUUUBRNC-QGMBQPNBSA-N 339.624 4.037 30 50 EIEA N#CCC[C@@H](NC(=O)N1CCC(c2ccncc2)CC1)c1ccccc1 190604212 RUAIHQRNWGCUHP-HXUWFJFHSA-N 348.450 4.016 30 50 EIEA C[C@H](NC(=O)c1ccc2ccc(Cl)cc2n1)c1ccc(C#N)cc1 225461844 ZTMVYKYENATIGP-LBPRGKRZSA-N 335.794 4.251 30 50 EIEA [N-]=[N+]=Nc1cc(N=[N+]=[N-])c2c(c1)[S@@](=O)N(c1ccccc1)C2=O 250842409 GCUSKPJMBQBJAN-HSZRJFAPSA-N 325.313 4.253 30 50 EIEA N#Cc1ccc2c(c1)CCCC[C@@H]2NC[C@@]1(CO)C[C@@H]1c1ccccc1 353627395 KEALUHNNVPOVHJ-XPWALMASSA-N 346.474 4.082 30 50 EIEA COc1c(C)cccc1C(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2 559979 AUYVPMHIOWGUSF-LLVKDONJSA-N 340.448 4.314 30 50 EIEA Cc1ccccc1NC1=C(N2CCCCC2)C(=O)c2ccccc2C1=O 4706975 GISVONIZONNALA-UHFFFAOYSA-N 346.430 4.184 30 50 EIEA CCCCC[C@@H](O)C/C=C1/C(=O)C=C[C@@H]1C/C=C\CCCC(=O)O 14952989 TUXFWOHFPFBNEJ-VSTXSWORSA-N 334.456 4.200 30 50 EIEA in-vitro C=CCC[C@H](CN(C)Cc1cccnc1)Oc1ccnc2ccccc12 67562473 IACTWDIGALJAKK-LJQANCHMSA-N 347.462 4.475 30 50 EIEA CCCCC[C@](C)(O)/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)O 100013085 UEBXYYKXJUBAJX-FEDDIGFFSA-N 348.483 4.446 30 50 EIEA in-vitro CC(C)c1ccoc1C(=O)N[C@H](C#N)c1cccc(Br)c1 284285396 SIUVVPDTUIMQBO-CQSZACIVSA-N 347.212 4.160 30 50 EIEA CC(C)Oc1ncc(Cl)cc1N=C(O)[C@@H]1CCCCC(O)=N1 328597044 CTLQYEKPGSEOGR-NSHDSACASA-N 325.796 4.009 30 50 EIEA C#CCCC1(CCC(=O)Nc2ccc3c(c2)C=CC2(CCC2)O3)N=N1 1875368578 BGOASFCQUSELCT-UHFFFAOYSA-N 335.407 4.309 30 50 EIEA Cc1sc(/C=C2\C(=O)ON=C2c2ccccc2)cc1Br 12372398 VOJNSMMJLMDAFT-GHXNOFRVSA-N 348.221 4.164 30 50 EIEA N#C[C@H](C(=O)Nc1cccc2ccccc12)C(=O)c1ccc(Cl)o1 128725356 PPZLNYFBOLQHCO-ZDUSSCGKSA-N 338.750 4.047 30 50 EIEA C=CCc1cc(C(=O)N(C)Cc2cccc3ncccc23)ccc1OC 217762329 PYHMIOPYSOIXLO-UHFFFAOYSA-N 346.430 4.244 30 50 EIEA [N-]=[N+]=Nc1cc(N=[N+]=[N-])c2c(c1)[S@](=O)N(Cc1ccccc1)C2=O 245255868 MBXOETBBBWBCLU-DEOSSOPVSA-N 339.340 4.249 30 50 EIEA C(=NNc1ncnc2sc3c(c12)CCCC3)c1c[nH]c2ccccc12 254698206 AKDKHZVFMAWBFX-UHFFFAOYSA-N 347.447 4.497 30 50 EIEA CC[C@@H](OC(=O)Cc1ccc(Cl)cc1)C(O)=Nc1ccccc1 328592485 WXBQBRZXRCWJNT-MRXNPFEDSA-N 331.799 4.493 30 50 EIEA CC(C)[C@](C)(C#N)NC(=O)c1cccnc1Oc1ccc(Cl)cc1 127907 JECWRCNSLADVJS-SFHVURJKSA-N 343.814 4.195 30 50 EIEA C=C(C)COc1ccc(-c2nc(N)ncc2-c2ccccc2)c(O)c1 5577239 HTUAWWXXTIRIJE-UHFFFAOYSA-N 333.391 4.053 30 50 EIEA biogenic CCCCCC(=O)CC[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)O 12495022 FMKLAIBZMCURLI-BFVRRIQPSA-N 334.456 4.489 30 50 EIEA endogenous,in-man CCCCCOc1ccccc1[C@H](O)CC#CCCCC(=O)OC 28526495 ZQRYAWVNSTVEIJ-GOSISDBHSA-N 332.440 4.026 30 50 EIEA in-vitro C=CCn1cc(CN[C@@H](c2nc3cc(C)ccc3[nH]2)C(C)C)c(C)n1 55341182 TZKLVFPCUACGDK-LJQANCHMSA-N 337.471 4.049 30 50 EIEA O=C1/C(=C\c2cccs2)C[C@@H](C(=O)O)C/C1=C\c1cccs1 252477524 PWFBHCSBSDIMBE-ULYJGHHBSA-N 330.430 4.340 30 50 EIEA CCOC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]12C 257346311 YAPZUKSWNYMANR-VZNOBFAESA-N 330.468 4.308 30 50 EIEA S=c1[nH]nc(-c2ccco2)n1/N=C/c1cccc(Cl)c1Cl 1296507 XFYVOYOPZLODBG-FRKPEAEDSA-N 339.207 4.390 30 50 EIEA O[C@](C#CCCN1CCCCC1)(c1ccccc1)C1CCCCC1 2267494 OQCQBQWFQGFVDW-JOCHJYFZSA-N 325.496 4.334 30 50 EIEA C=CCNc1nc(-c2ccccn2)nc(-c2ccc(Cl)cc2)c1C#N 3029402 NWPRELLNEPFPJP-UHFFFAOYSA-N 347.809 4.329 30 50 EIEA COc1cccc(-c2cc(C(F)(F)F)c3c(N)c(C#N)sc3n2)c1 539069 SAQADRQFUNBTJR-UHFFFAOYSA-N 349.337 4.445 30 50 EIEA COCCC/N=C(\S)N(Cc1ccccc1)Cc1ccccc1 8830428 CITVXSWWYXTXKD-UHFFFAOYSA-N 328.481 4.011 30 50 EIEA S=C(N/N=C/c1ccc(Cl)cc1)NC12CC3CC(CC(C3)C1)C2 43761146 WLJAQQJPBISGLI-RGVLZGJSSA-N 347.915 4.107 30 50 EIEA CC1=NN(c2ccccc2)C(=O)/C1=N\Nc1ccc2ccccc2c1 95498618 RLBRVMQLJCJROW-QOCHGBHMSA-N 328.375 4.030 30 50 EIEA CCOc1ccc2c(c1)C(=O)/C(=C/NCCc1ccccc1)S2 100233025 GGPDWWLWMPSHHP-AQTBWJFISA-N 325.433 4.047 30 50 EIEA CCOC(=O)[C@@H]1C(=O)C=C(c2ccsc2)C[C@H]1c1ccccc1F 170615203 QRHFCBVTXGJERR-YJBOKZPZSA-N 344.407 4.207 30 50 EIEA C[C@@H](C(=O)O)c1ccc(C(=O)/C=C/c2ccccc2)c(O)c1Cl 4528969 JUAWOULSSBKDRP-PFEDMVJOSA-N 330.767 4.130 30 50 EIEA CCCNC(=O)c1ccsc1/N=C/c1c(C)[nH]c2ccccc12 6399677 KKNCPNXZFMVZFN-RGVLZGJSSA-N 325.437 4.428 30 50 EIEA COc1cccc([C@@H](C)/N=C(/S)NCc2ccc(Cl)cc2)c1 13497323 QTYNOGHLGAXYIX-GFCCVEGCSA-N 334.872 4.485 30 50 EIEA CCCCC/C=C/C=C1/C(=O)C[C@@H](O)[C@@H]1C/C=C\CCCC(=O)O 64857718 QUGBPWLPAUHDTI-QUWOEMCXSA-N 334.456 4.200 30 50 EIEA in-vitro COc1ccc2c(ccc[n+]2CC(=O)c2ccc(C(F)(F)F)cc2)c1 4542990 CJYXWJDIIWXOJS-UHFFFAOYSA-N 346.328 4.038 30 50 EIEA Cc1ccc(N2CCN(/N=C\c3cccc4ccccc34)CC2)cc1 5009166 NHNKQZNGVJBAFY-QJOMJCCJSA-N 329.447 4.304 30 50 EIEA O/C(=N/Cc1ccnc(OCC(F)(F)F)c1)[C@@H]1CC12CCCC2 330000752 XAOCGJPATCSCRA-LBPRGKRZSA-N 328.334 4.060 30 50 EIEA N#CC1(c2nc(-c3ccsc3C(F)(F)F)no2)C[C@@H]2C[C@H]2C1 2325777088 CBLKJVHELBBDID-YUMQZZPRSA-N 325.315 4.008 30 50 EIEA Cc1ccc(-c2cc(C#N)c(=O)n(Cc3ccc(Cl)cc3)c2)cc1 3133744 WBQZNVVKPUDFCU-UHFFFAOYSA-N 334.806 4.397 30 50 EIEA C=CCN1C(=O)S/C(=C\c2cc(C(C)C)c(OC)cc2C)C1=O 15010908 ADCFFFHIKUQGTB-YBEGLDIGSA-N 331.437 4.349 30 50 EIEA COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N=C3)c(OC)c1 18244394 HQFCPBBJQDMCPE-ZDUSSCGKSA-N 348.402 4.232 30 50 EIEA N#Cc1c(NC(=O)CCc2ccc(F)cc2)sc2c1CCCC2 20607953 XCAFLVGNCQKVTI-UHFFFAOYSA-N 328.412 4.209 30 50 EIEA COc1ccc(-c2nc(CN3CCC[C@H](C#N)C3)c(C)o2)c(C)c1C 71730455 IXCQHBNLBGNNRU-MRXNPFEDSA-N 339.439 4.011 30 50 EIEA C=C(C)CC[Si](c1ccccc1)(c1ccccc1)c1ccccc1 169828062 HEBCQJSPBRHROU-UHFFFAOYSA-N 328.531 4.123 30 50 EIEA N#Cc1cnn2c1N[C@@H](c1ccc(Cl)s1)C[C@H]2C(F)(F)F 2752147 BHCQXQHFDSPOJU-APPZFPTMSA-N 332.738 4.130 30 50 EIEA CC(=O)/C=C(\C)N1N=C(c2ccccc2)C[C@H]1c1cccc([N+](=O)[O-])c1 4858148 IXLPSBNCHRTJBI-IXDOJHRFSA-N 349.390 4.239 30 50 EIEA C=CCN1C(=O)/C(=C\c2ccccc2C(F)(F)F)SC1=S 12343727 GKGQNQBDSWJCDI-DHZHZOJOSA-N 329.368 4.093 30 50 EIEA C=CCN(Cc1ccc(C(F)(F)F)nc1)Cc1ccccc1OC 55255224 CREULNSBLMLEJH-UHFFFAOYSA-N 336.357 4.297 30 50 EIEA CCCCc1c(C)c(C#N)c2nc3ccccc3n2c1-n1ccnc1 4115358 VAVFIVOTUKNZHG-UHFFFAOYSA-N 329.407 4.196 30 50 EIEA Cc1oc(-c2cccc(C(F)(F)F)c2)nc1CN1CCC(C#N)CC1 67982135 ILTJNSARQSYOIZ-UHFFFAOYSA-N 349.356 4.404 30 50 EIEA CC1(C)OB(c2ccc(C(=N)C3CCCCCC3)cc2)OC1(C)C 170009346 ZOEHEOZRTHVCJS-UHFFFAOYSA-N 327.277 4.324 30 50 EIEA C=CCc1cccc(C(C)C)c1NC(=O)N1CCC[C@@H](N(C)C)CC1 253428478 APIOHNFMLREQBR-GOSISDBHSA-N 343.515 4.487 30 50 EIEA C[C@H](NC(=O)Nc1ccc(Oc2ccccc2)c(C#N)c1)c1ncco1 1875330187 RLUKVCRWMCADPM-ZDUSSCGKSA-N 348.362 4.221 30 50 EIEA Cc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)cc1 4843295 DHVMMCSPYVDZIK-WMZOPIPTSA-N 349.405 4.138 30 50 EIEA C=C(C)[C@@H]1OCCC[C@H]1c1nnc(COc2ccc(C)c(C)c2)o1 1875291387 XKXJJNOXRPTBSP-AEFFLSMTSA-N 328.412 4.104 30 50 EIEA CCOc1ccc(/C=N/NC(=S)Nc2cccc(Cl)c2)cc1 4360379 HJYVFUGZFXUEGY-WOJGMQOQSA-N 333.844 4.059 30 50 EIEA CCc1ccc(/N=C2/NC(=O)/C(=C/c3ccc(C#N)cc3)S2)cc1 6390884 JWPRTRYEUAYXJP-BOPFTXTBSA-N 333.416 4.012 30 50 EIEA Cc1cc(C=O)c(C)n1-c1ccc(OCc2ccccc2C#N)cc1 2597451 NRUZZXBTEHRYKO-UHFFFAOYSA-N 330.387 4.357 30 50 EIEA C#CCCC1(CCC(=O)NC2(c3ccc(C(F)(F)F)cc3)CC2)N=N1 952879543 FJKMWIDLZFWUDM-UHFFFAOYSA-N 349.356 4.166 30 50 EIEA CC1(C)OB(c2c(OC3CCCC3)ccc3ccccc23)OC1(C)C 303246904 SWXQPNZVXRSPKL-UHFFFAOYSA-N 338.256 4.460 30 50 EIEA Cc1cccc(NC(=S)N/N=C/c2ccccc2Br)c1 4231441 IQGIDWKOKJGIEC-LICLKQGHSA-N 348.269 4.078 30 50 EIEA O=C(O/N=C\c1ccc(Br)cc1)[C@@H]1C[C@H]1c1ccccc1 4963524 BWIBJURRTJGCLL-ZYTDBRAZSA-N 344.208 4.130 30 50 EIEA C=CCN(Cc1nc(-c2ccccc2)no1)C(=O)Nc1ccccc1C 6701242 KXFJBBHNUCWIGX-UHFFFAOYSA-N 348.406 4.265 30 50 EIEA Cc1noc(C)c1C(=O)Nc1sc2c(c1C#N)CCCCCC2 16604546 DKSSWRZYPRHUJY-UHFFFAOYSA-N 329.425 4.136 30 50 EIEA Cc1c(C#N)c(N)c(C(=O)c2ccccc2)n1-c1ccc(Cl)cc1 22779430 BTSFKVKRHQCXKO-UHFFFAOYSA-N 335.794 4.124 30 50 EIEA CCCCCCCCCCCCCCC[C@H]1[C@@H](N)C(=O)N(C)N1C 100814468 MLOYETIONQWLDL-RBUKOAKNSA-N 339.568 4.482 30 50 EIEA O=C(O/N=C\c1ccc(Br)cc1)[C@H]1C[C@H]1c1ccccc1 4963510 BWIBJURRTJGCLL-BDLQZBCKSA-N 344.208 4.130 30 50 EIEA CCC1(C/N=C(/O)C(C)(C)C#N)CCN(Cc2ccccc2)CC1 328586429 SGWAKFHWCOCYMQ-UHFFFAOYSA-N 327.472 4.185 30 50 EIEA C/C(=N\OCc1nc(C(F)(F)F)cs1)c1ccc2c(c1)CCO2 1875252404 NRMLGHIUHHCLAF-AWQFTUOYSA-N 342.342 4.038 30 50 EIEA Cc1ccccc1[C@H]1CC(=O)NC2=C1C(=O)C[C@@H](c1ccc(F)cc1)C2 4914631 YBQTUUQRSYFIFD-MAUKXSAKSA-N 349.405 4.138 30 50 EIEA COc1ccc(OC)c(/C=C/C(=O)c2ccc(Br)cc2)c1 5073256 ORZMFCWLZCLZMN-WEVVVXLNSA-N 347.208 4.362 30 50 EIEA N#CC1(C(=O)Nc2nc3c(s2)C[C@@H](c2ccccc2)CC3)CCC1 119422064 LSPAZFZNDAPVSI-AWEZNQCLSA-N 337.448 4.048 30 50 EIEA CC1(C)CC(=O)C2=C(C1)NC(=O)C[C@H]2c1ccc(Cl)cc1Cl 4488853 JRAJWMOWQWVKKH-NSHDSACASA-N 338.234 4.240 30 50 EIEA O=C(/C=C/c1cc([N+](=O)[O-])ccc1Cl)c1cccc([N+](=O)[O-])c1 4792935 WVAKBLZITFBXIW-QPJJXVBHSA-N 332.699 4.053 30 50 EIEA CC[C@@H](C(=O)O/N=C(\N)Cc1cccc2ccccc12)c1ccccc1 4845559 AKFJWTLOWUWHFC-LJQANCHMSA-N 346.430 4.392 30 50 EIEA COc1ccc(C/N=C(/S)NCc2ccc(OC(C)C)cc2)cc1 8829741 GSMVPJWFSQVEPX-UHFFFAOYSA-N 344.480 4.058 30 50 EIEA C/C(=C\C(=O)c1ccc(C)cc1)Nc1ccc(N2CCOCC2)cc1 101087286 UQYUFXJCMFPUOY-BMRADRMJSA-N 336.435 4.030 30 50 EIEA Cc1cc(C)c2c(c1)OC/C(=C/c1cnn(Cc3ccccc3)c1)C2=O 222139221 FSMPOQSLTXCDKM-GRSHGNNSSA-N 344.414 4.207 30 50 EIEA C/C(=N/N1CCN(Cc2ccccc2)CC1)c1ccc2ccccc2c1 19850217 ZCSXUGSPSXIMLQ-CLCOLTQESA-N 343.474 4.382 30 50 EIEA N#Cc1sccc1C(=O)Nc1ccc2[nH]c(-c3ccco3)nc2c1 1464325193 CBILCWYXPJHSDJ-UHFFFAOYSA-N 334.360 4.008 30 50 EIEA CCN(CC)c1ccc(/C=N/Nc2nc3ccccc3s2)c(O)c1 5023152 RLPZKFKJEPTCLX-XDHOZWIPSA-N 340.452 4.294 30 50 EIEA Cc1ccc(-c2c(C)sc(NC(=O)[C@H]3CCCO3)c2C#N)cc1C 13328531 JZNPTFYIZGKUGA-MRXNPFEDSA-N 340.448 4.330 30 50 EIEA Cc1ccsc1/C=N/N1CCN(Cc2cccc3ccccc23)CC1 19773323 CLKQTSVGWGVKLN-PXLXIMEGSA-N 349.503 4.361 30 50 EIEA N#Cc1c(NC(=O)c2csc3c2CCCC3)sc2c1CCC2 1053886 XOBUVCOQMNBDEF-UHFFFAOYSA-N 328.462 4.301 30 50 EIEA C=CCOc1ccccc1CN1CCN(c2cccc(C)c2C)CC1 55292216 TWPLEYPDYXVPNT-UHFFFAOYSA-N 336.479 4.190 30 50 EIEA C[C@]12C/C(=C/O)C(=O)C[C@@H]1CC[C@H]1[C@@H]3CC[C@](C)(O)[C@@]3(C)CC[C@H]12 257354983 ICMWWNHDUZJFDW-CAFPNPTASA-N 332.484 4.401 30 50 EIEA CCOc1cccc(-c2cccc(N=C(O)c3ccc(C)nc3O)n2)c1 328587535 AIFBDJJZVGUESC-UHFFFAOYSA-N 349.390 4.193 30 50 EIEA Cc1ncc(-c2ccccc2)cc1NC(=O)c1c(F)cc(C#N)cc1F 360736504 VELLIDAXUJGKDE-UHFFFAOYSA-N 349.340 4.459 30 50 EIEA N#Cc1ccc(NC(=O)N2CCC[C@H]2c2cc(F)ccc2F)cc1F 2325818601 MGOOTKZMHAUTMD-KRWDZBQOSA-N 345.324 4.345 30 50 EIEA O=C1CCCC2=C1C(c1ccc(Cl)cc1)C1=C(CCCC1=O)O2 49884 GJUQWIYMKVLJOF-UHFFFAOYSA-N 328.795 4.468 30 50 EIEA Cc1cc(C)nc(/N=C(\N)N(C2CCCCC2)C2CCCCC2)n1 4229243 GPXQOPICDAQLNC-UHFFFAOYSA-N 329.492 4.007 30 50 EIEA COc1ccc(/C=C/C(=O)c2ccc3ccccc3c2O)c(OC)c1 4836950 VOPMRMGHUPBLPG-FMIVXFBMSA-N 334.371 4.459 30 50 EIEA Cc1ccc(/C(O)=N/Cc2nc(-c3ccccc3F)cs2)c(C)n1 328586811 HNCVXGHFAVEXGS-UHFFFAOYSA-N 341.411 4.466 30 50 EIEA N#Cc1ccccc1-c1cccc(C(=O)NCCCC[C@H]2CCCO2)c1 426372423 XEJKLKNNVSKIPN-FQEVSTJZSA-N 348.446 4.304 30 50 EIEA Cc1ccc(C(=O)Nc2ccc(C3(C#N)CCCC3)cc2)cc1[N+](=O)[O-] 244093 DPBSVASQHDKNFI-UHFFFAOYSA-N 349.390 4.491 30 50 EIEA CCN1CCC[C@H](n2ccnc2-c2ccc(-c3ccccc3C#N)o2)C1 1857677792 DKPBKSOKTSDXDU-KRWDZBQOSA-N 346.434 4.339 30 50 EIEA CCCCCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(Cl)cc1 2060945 WJNLCANDYKZMSD-MRXNPFEDSA-N 335.831 4.205 30 50 EIEA COc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)c(OC)c1OC 4252528 ZUPSHLWTNHKFEH-UXBLZVDNSA-N 332.783 4.262 30 50 EIEA O=C1CCCC2=C1[C@@H](c1ccccn1)Nc1ccc3ncccc3c12 79853 PZVWPFHVVXNAEZ-OAQYLSRUSA-N 327.387 4.303 30 50 EIEA CC/C=C\C[C@H](O)/C=C/C1=C(C/C=C\CCCC(=O)O)C(=O)CC1 14500780 DQRGQQAJYRBDRP-UNBCGXALSA-N 332.440 4.121 30 50 EIEA in-vitro COc1ccc([C@H]2CC(=O)C=C(NCc3ccc(Cl)cc3)C2)cc1 100606897 GHUQUZGNRDXUAT-MRXNPFEDSA-N 341.838 4.469 30 50 EIEA CCOC(=O)[C@@H]1C(=O)C=C(c2ccsc2)C[C@H]1c1ccc(F)cc1 170623391 OQPOQBPNAIRYFW-WMZOPIPTSA-N 344.407 4.207 30 50 EIEA CCc1cc(C)c(C(=O)[C@H](C#N)c2nc3ccccc3n2C(F)F)o1 177946788 HXJXIVOSFGAKMO-LBPRGKRZSA-N 343.333 4.385 30 50 EIEA CSc1ccc(C2(C#N)CCN(C(=O)OC(C)(C)C)CC2)cc1 263623103 DRGHQBBMDWMLHI-UHFFFAOYSA-N 332.469 4.201 30 50 EIEA N#C[C@H](NC(=O)[C@@H]1CCC[C@@H](C(F)(F)F)C1)c1ccc(Cl)cc1 264895141 GCDZDDFEXYMGFY-BZPMIXESSA-N 344.764 4.390 30 50 EIEA COc1ccccc1[C@H](/N=C(/O)C(F)(F)C(F)F)c1ccccn1 328590521 RXFWDWXZCXPGGJ-ZDUSSCGKSA-N 342.292 4.037 30 50 EIEA Cc1sc(N=C(O)c2cnnn2C)nc1-c1cccc2ccccc12 330032929 VBJDGOQNOBHCLW-UHFFFAOYSA-N 349.419 4.037 30 50 EIEA CN1/C(=C/C(=O)c2cc3ccccc3oc2=O)Sc2ccccc21 4482862 VUAHKMGTLQDTND-WQRHYEAKSA-N 335.384 4.059 30 50 EIEA CC1(C)[C@H]2CC[C@]1(C)C/C2=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 4748759 BSYMUVFXIGDNNZ-KRQNKWHASA-N 332.360 4.117 30 50 EIEA CCOC(=O)[C@H](C#N)[C@H](c1ccc(C)cc1)[C@@H]1CCO[C@](C)(CC)C1 5068061 AAVPTEIKESEQEC-ANTGDGSKSA-N 343.467 4.377 30 50 EIEA C=CCN(Cc1nc(-c2cccc(C)c2)no1)C(=O)c1ccc(C)cc1 7720206 VMCHYKNEPKMMJJ-UHFFFAOYSA-N 347.418 4.182 30 50 EIEA Cc1noc(C2CC2)c1NC(=O)Nc1ccc(OC(C)C)c(C#N)c1 122258923 RVLCPEJQEXJRPT-UHFFFAOYSA-N 340.383 4.163 30 50 EIEA COc1ccc(C(=O)NC2(C#N)CCC(C(C)(C)C)CC2)c(C)c1 170597553 JIVVVSCIUNCJCS-UHFFFAOYSA-N 328.456 4.232 30 50 EIEA C[C@@H]1CC(C)(C)C[C@@](CO)(NCc2cccc(OCCCC#N)c2)C1 237481330 NXBLESLZCZSXQY-UTKZUKDTSA-N 344.499 4.036 30 50 EIEA O=C(/C=C\c1ccc(/C=C/C(=O)c2ccccn2)cc1)c1ccccn1 25692105 KORKCLCUVKAFAI-HEEUSZRZSA-N 340.382 4.269 30 50 EIEA CCCCC/C=C\CC(=O)/C=C\C=C/C=C/[C@@H](O)CCCC(=O)O 43898792 SJVWVCVZWMJXOK-XTPWLKIHSA-N 334.456 4.367 30 50 EIEA in-vitro CC(C)(O)C#Cc1ccc(-c2nccn2C2Cc3ccccc3C2)s1 71752035 MZOQGQQXHDLVMS-UHFFFAOYSA-N 348.471 4.074 30 50 EIEA CC1=NOC(=O)/C1=C/c1ccc(OCc2ccccc2Cl)cc1 135923054 JSETZDOAHLVIOA-MHWRWJLKSA-N 327.767 4.235 30 50 EIEA O=C1/C(=C/c2ccc(O)c(F)c2)Oc2c(Cl)ccc(Cl)c21 1775964819 FTVZIHXYASGAIC-SDQBBNPISA-N 325.122 4.454 30 50 EIEA C#CCCC1(CCC(=O)Nc2nn([C@@H](C)c3ccccc3)cc2C)N=N1 1875382237 VQXOQOBBXCCLDE-INIZCTEOSA-N 349.438 4.095 30 50 EIEA CC(C)(C)C(=O)C1=C(O)C(=O)N(c2ccccc2)[C@H]1c1ccccc1 47168 YILAAQFYBWFNFI-KRWDZBQOSA-N 335.403 4.202 30 50 EIEA COc1ccc2ccccc2c1C(=O)/C=C/c1ccc2c(c1)OCO2 5015347 SHFKPMMPXAKFAO-RMKNXTFCSA-N 332.355 4.473 30 50 EIEA C/C(=C\C(=O)c1ccc(Br)cc1)Nc1ccc(O)cc1 17862997 CFYOFCKLMGVOPT-ZHACJKMWSA-N 332.197 4.353 30 50 EIEA CN1/C(=C\C=N\Nc2ccc([N+](=O)[O-])cc2)C(C)(C)c2ccccc21 12524064 JDXDUQJTANXNCY-KCAJXKFRSA-N 336.395 4.304 30 50 EIEA COc1ccc(OC)c(C(=O)/C=C/c2cc3ccccc3nc2OC)c1 252483545 FEJDJMAVKFLXGO-CSKARUKUSA-N 349.386 4.157 30 50 EIEA C[C@H]1CCC[C@@](C#N)(NC(=O)c2ccc(C(F)(F)F)c(F)c2)C1 438932968 DIDWWQAHTUXQKE-ZUZCIYMTSA-N 328.309 4.047 30 50 EIEA C=CCn1cnc2scc(-c3ccc(Br)cc3)c2c1=O 98799 ZUPXNRZYUGAQFR-UHFFFAOYSA-N 347.237 4.074 30 50 EIEA C=CCSC1=N/C(=C\c2cccc(Br)c2)C(=O)S1 4845423 NHBLICUAHYNWED-FLIBITNWSA-N 340.267 4.339 30 50 EIEA Cc1ccc(/C(N)=N/OC(=O)Cc2ccc(-c3ccccc3)cc2)cc1 4916691 JTVTYHKPGQUDEF-UHFFFAOYSA-N 344.414 4.068 30 50 EIEA N#C[C@H](NC(=O)[C@H]1CCC[C@H](C(F)(F)F)C1)c1ccc(Cl)cc1 264895147 GCDZDDFEXYMGFY-OBJOEFQTSA-N 344.764 4.390 30 50 EIEA C=CCn1c(SC/C=C/c2ccccc2)nc2ccccc2c1=O 1837061 NYILYSHBUOQTOM-DHZHZOJOSA-N 334.444 4.388 30 50 EIEA N#CCc1ccc(NC(=O)CSCc2c(F)cccc2Cl)cc1 2875504 MPJQXPOHUXKPIG-UHFFFAOYSA-N 348.830 4.417 30 50 EIEA COc1ccccc1N1CCN(/N=C\c2cccc3ccccc23)CC1 5052297 ADDPDDKPIKEOSO-QJOMJCCJSA-N 345.446 4.005 30 50 EIEA CC(=O)[C@@]12O[C@]1(C)C[C@@H]1[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 253499627 LMVLICSGVDWDSM-FRZKMOAQSA-N 344.495 4.037 30 50 EIEA biogenic COc1cc([N+](=O)[O-])ccc1N/C=C/C(=O)c1ccc(Cl)cc1 4107125 ZDRNYLRQDHLBTD-CMDGGOBGSA-N 332.743 4.065 30 50 EIEA COc1ccccc1/C=N/n1c(-c2cccc(Cl)c2)n[nH]c1=S 5911555 RDYLLAYJGVHUNR-VCHYOVAHSA-N 344.827 4.152 30 50 EIEA C=CCCC(=O)NC[C@H]1Cc2cc(-c3ccsc3)cc(Cl)c2O1 11841188 IKWPMUQKRPONQG-OAHLLOKOSA-N 347.867 4.454 30 50 EIEA CC(C)c1csc([C@H](C#N)C(=O)c2noc3c2CCCCC3)n1 158989327 XSQCLYIBEDLFED-GFCCVEGCSA-N 329.425 4.013 30 50 EIEA N#Cc1cnc(C(=O)N2CCCC3(CCCCC3)CC2)c(Cl)c1 329957100 PGRKNHUFXBLGFT-UHFFFAOYSA-N 331.847 4.183 30 50 EIEA N#CC1(c2nc(-c3ccccc3OCc3ccncc3)no2)CCCC1 888097541 PAEWITBUMZFGNN-UHFFFAOYSA-N 346.390 4.046 30 50 EIEA Cc1cc(C#N)ccc1Oc1ccc(OC[C@@H]2C[N@@]2CC2CC2)cc1 1875382178 TZQOYKFBVQDBGJ-FDDCHVKYSA-N 334.419 4.132 30 50 EIEA Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(C#N)cc1 2582321 NVZRTHVBFIMHSV-UHFFFAOYSA-N 337.766 4.427 30 50 EIEA C=CCN1CCc2c(cc(O)c(O)c2Cl)[C@H](c2cccc(C)c2)C1 7992839 HLNOXCRCYMOMLA-KRWDZBQOSA-N 343.854 4.236 30 50 EIEA in-vitro Cc1cc(C(=O)Nc2ccc(C#N)cn2)sc1-c1ccc(F)cc1 110284174 RZXMFQAGORZZNK-UHFFFAOYSA-N 337.379 4.382 30 50 EIEA C#CCCCC(=O)N1CCC(Cc2nc(C(C)(C)C)cs2)CC1 863948052 XTIIFVMEAQGOCZ-UHFFFAOYSA-N 332.513 4.025 30 50 EIEA C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]21CCC(=O)O1 3881648 UJVLDDZCTMKXJK-WNHSNXHDSA-N 340.463 4.370 30 50 EIEA endogenous,investigational Cc1ccc(-c2nc(C)c(C(=O)Nc3ccc(C#N)cn3)s2)c(C)c1 110284292 PEFABMCFJNIBKE-UHFFFAOYSA-N 348.431 4.254 30 50 EIEA CCOC(=O)[C@H]1C(=O)C=C(c2cccs2)C[C@H]1c1ccccc1C 428071 YNBGRWSAGLWYGH-QFBILLFUSA-N 340.444 4.376 30 50 EIEA CCc1ccc(/C=N/N2CCN(c3ccc(Cl)cc3)CC2)cc1 1740051 XHRUDPNKJJBSIW-RCCKNPSSSA-N 327.859 4.059 30 50 EIEA CCCCc1ccc(/C(C)=N/Nc2cc(-n3cc(C)cn3)ncn2)cc1 4595718 JOMHUZYTWLIGDO-LFVJCYFKSA-N 348.454 4.149 30 50 EIEA CCC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 100015658 VHTNJYGNFUMJTN-UHFFFAOYSA-N 326.105 4.069 30 50 EIEA in-vitro C#CCCC1(CCC(=O)N2CCC[C@@]2(C)Cc2ccccc2F)N=N1 952879912 HYNKWSKTWJXVTO-IBGZPJMESA-N 341.430 4.105 30 50 EIEA N#Cc1ccc(NC(=O)c2cc(Br)ccc2Cl)cc1 621118 JWHACFAEEKCOOH-UHFFFAOYSA-N 335.588 4.226 30 50 EIEA C=CCC(=O)N1CC[C@]2(CCCN(Cc3ccc(C(C)C)cc3)C2)C1 12710512 AVQDWWJDWXOOHA-QFIPXVFZSA-N 340.511 4.201 30 50 EIEA C[C@@H]1CCC[C@H](OCc2cccc(N=C(O)N3CCCOCC3)c2)C1 328587094 XWWWHNFRJRSFPS-APWZRJJASA-N 346.471 4.050 30 50 EIEA O=C1CCCC2=C1[C@@H](c1cccs1)CC(=O)N2c1ccccc1F 1079507 BZSUJOLHVPJFRZ-GFCCVEGCSA-N 341.407 4.415 30 50 EIEA C=CCNC(=O)c1c(Oc2ccc(F)cc2)nc(C)c(Cl)c1C 3622864 HAERMQSKYDLYGR-UHFFFAOYSA-N 334.778 4.199 30 50 EIEA COc1ccc2c(c1C)CCC/C2=N\OC(=O)c1ccccc1F 5060691 LOLWTSARFNPRLW-HEHNFIMWSA-N 327.355 4.040 30 50 EIEA CC(=O)CSc1nc(-c2ccccc2)cc(C(F)(F)F)c1C#N 319889 QFNADGRDPFVTQV-UHFFFAOYSA-N 336.338 4.320 30 50 EIEA C=CCN(Cc1nc(-c2ccc(C)cc2)no1)C(=O)c1ccccc1C 7720145 AYRWZUJPXHKHOT-UHFFFAOYSA-N 347.418 4.182 30 50 EIEA COc1cccc(N/C(S)=N\[C@@H](C)c2ccc(OC)c(OC)c2)c1 13519570 ZBCDYAWEIJXMSR-LBPRGKRZSA-N 346.452 4.171 30 50 EIEA N#Cc1cc(-c2ccccc2)sc1NC(=O)c1ccc([N+](=O)[O-])o1 194102636 PRJKTTVVSVQWDE-UHFFFAOYSA-N 339.332 4.040 30 50 EIEA C[C@]1([C@@H]2CC[C@@H]3[C@@H]4CC(=O)[C@@H]5CC(=O)CC[C@]5(C)[C@H]4CC[C@@]32C)CO1 253499733 MXNIOJVTFHRXCI-MTHACQSLSA-N 344.495 4.182 30 50 EIEA biogenic C=CCn1c(SCc2nc3ccccc3[nH]2)nnc1-c1ccccc1 186588 LYYIWECEKNWYFE-UHFFFAOYSA-N 347.447 4.300 30 50 EIEA CCc1c(C)c(C#N)c2nc3ccccc3n2c1-n1nc(C)cc1C 390197 ZNYKTPUYSVDYOK-UHFFFAOYSA-N 329.407 4.033 30 50 EIEA N#CCN1CCC(c2cc(-c3ccc(Cl)cc3Cl)[nH]n2)CC1 20405648 KPYZZLINFBXAFO-UHFFFAOYSA-N 335.238 4.086 30 50 EIEA N#C[C@H](C(=O)c1cccn1C1CC1)c1nc2ccccc2n1C(F)F 181427319 VKUBTMOOKZSJGH-GFCCVEGCSA-N 340.333 4.058 30 50 EIEA CCn1cc(C(=O)N(Cc2ccc(C#N)cc2)C2CC2)c2ccccc21 193231798 LQPATYLIYXCFJZ-UHFFFAOYSA-N 343.430 4.338 30 50 EIEA N#C[C@@H]1CCC[C@@H](Nc2ccc(Cc3nnc4n3CCCCC4)cc2)C1 193294284 HDLXAUZJGRIGNZ-IEBWSBKVSA-N 349.482 4.090 30 50 EIEA COc1ccccc1CC(=O)Nc1sc2c(c1C#N)CCCCC2 620145 NUFKOAJLJBAJFA-UHFFFAOYSA-N 340.448 4.078 30 50 EIEA COc1ccc(C(=O)ON=C2c3ccccc3-c3ccccc32)cc1 2893311 WBBJIGCWYJDODQ-UHFFFAOYSA-N 329.355 4.285 30 50 EIEA biogenic FC(F)(F)Oc1ccc(N/C(S)=N/Cc2ccccc2)cc1 8691974 LSPKTCDNEYNTJW-UHFFFAOYSA-N 326.343 4.483 30 50 EIEA N#CCOc1ccccc1[C@H]1CC(=O)Nc2c1ccc1ccccc21 4838247 GUSAKBZUZMXZSS-GOSISDBHSA-N 328.371 4.216 30 50 EIEA C=CCN(CC=C)CC[C@]1(c2ccccc2)Cc2ccccc2C(=O)O1 44123123 GNEUDIXXJFAMDD-HSZRJFAPSA-N 347.458 4.359 30 50 EIEA C=CCNc1ccccc1C(=O)N(Cc1ccncc1)Cc1ccco1 55182800 HABNZRZLOAJHDA-UHFFFAOYSA-N 347.418 4.115 30 50 EIEA CC1(C)OB(c2ccc(OCc3ccccc3Cl)cc2)OC1(C)C 203649399 ZPECTTVZGMQBHZ-UHFFFAOYSA-N 344.647 4.218 30 50 EIEA OC(=Nc1cccc2c1CCCC2)c1coc(C2CCOCC2)n1 329927712 XDTDQWKJFUHEON-UHFFFAOYSA-N 326.396 4.084 30 50 EIEA O=c1oc2ccccc2cc1-c1csc(NN=C2CCCC2)n1 76942 SXHHQYKEDCRGGT-UHFFFAOYSA-N 325.393 4.258 30 50 EIEA C=C(C)COc1ccc(/C=C2\N=C(c3ccccc3F)OC2=O)cc1 445719 JOGZOJNZRCMTBI-WQRHYEAKSA-N 337.350 4.125 30 50 EIEA C=CCn1c(SCc2ccccc2Cl)nnc1-c1ccccn1 531610 FZOXMUGXADRFAX-UHFFFAOYSA-N 342.855 4.472 30 50 EIEA CC(C)N(CC#CCC(O)(c1ccccc1)c1ccccc1)C(C)C 1899892 ZGQVEMBRADCXSV-UHFFFAOYSA-N 335.491 4.435 30 50 EIEA Cn1ccc([C@H](/N=C(/O)Cc2cccs2)c2ccc(Cl)cc2)n1 328587425 QGSXWCONEDLMNT-QGZVFWFLSA-N 345.855 4.424 30 50 EIEA Cc1cccc2[nH]c(CN3CCC(C#N)(c4ccncc4F)CC3)cc12 2325807601 FQKYRDUHUHWTQI-UHFFFAOYSA-N 348.425 4.068 30 50 EIEA CCCCC[C@H](O)/C=C/[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)O 4096507 BGKHCLZFGPIKKU-LDDQNKHRSA-N 336.472 4.280 30 50 EIEA endogenous,in-man Cc1nc2ccccc2nc1N/N=C/c1c(O)ccc2ccccc12 4729154 MVTOSJYVDSSZJB-CIAFOILYSA-N 328.375 4.243 30 50 EIEA CCCCC[C@H](O)/C=C/[C@H]1C(=O)C=C[C@@H]1C/C=C\CCCC(=O)O 12496015 UQOQENZZLBSFKO-POPPZSFYSA-N 334.456 4.056 30 50 EIEA endogenous,in-man COc1ccc([C@]2(C#N)CCc3[nH]c4ccccc4c3C2)cc1OC 197798 KQYRDYGVRCCLNT-OAQYLSRUSA-N 332.403 4.135 30 50 EIEA N#Cc1c([C@H]2CCOC2)cc(-c2ccc(Cl)c(Cl)c2)nc1N 71614188 RANCXYHETYMDBH-JTQLQIEISA-N 334.206 4.013 30 50 EIEA CCN(CC)CCNc1cc(C(C)C)c(C#N)c2nc3ccccc3n12 529084 RZIKUHRVTTWLQD-UHFFFAOYSA-N 349.482 4.236 30 50 EIEA C=CCNCc1c(NC(=O)c2ccccc2)sc2c1CCCC2 3149593 FUWIKGGIAMHGKE-UHFFFAOYSA-N 326.465 4.155 30 50 EIEA O=C1SC(SCc2ccccc2)=N/C1=C\c1ccc([N+](=O)[O-])o1 4954035 LOIIYEHISKSCQX-WQLSENKSSA-N 346.389 4.092 30 50 EIEA COC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@@]12C 253498633 XWFWMYFLNHTEBF-VQBCACJISA-N 330.468 4.308 30 50 EIEA O/C(=N/[C@H]1COc2c1ccc(Cl)c2Cl)c1ncoc1C1CC1 328854855 CNEBBGNQDLTNQK-JTQLQIEISA-N 339.178 4.297 30 50 EIEA Cc1cc(=N/C(O)=N/[C@@H]2CCCc3occc32)[nH]n1C1CCCCC1 329451540 DTSKTKGZNFNBAF-MRXNPFEDSA-N 342.443 4.115 30 50 EIEA C#CCOc1cc(C(=O)Nc2ccccc2SCC)ccc1OC 952986846 LCLJTIVMDIOJIO-UHFFFAOYSA-N 341.432 4.072 30 50 EIEA N#Cc1ccc(NC(=O)C2c3ccccc3Oc3ccccc32)cc1 304007 XZIYZTUDTDGIPO-UHFFFAOYSA-N 326.355 4.435 30 50 EIEA C[C@@H](c1ccc(-c2ccc(C#N)c(Cl)c2)cc1)N1CCOCC1 426545179 YFMWMYALSRJGKT-AWEZNQCLSA-N 326.827 4.272 30 50 EIEA CC(C)c1ccc(CC2CCN(C(=O)c3c[nH]c(C#N)c3)CC2)cc1 157759988 YSCOUSFTOKTEMZ-UHFFFAOYSA-N 335.451 4.105 30 50 EIEA O/C(=N/[C@H]1CCCOc2c(Cl)cccc21)c1ncoc1C1CC1 329005792 YTCRXHYSCFGOSN-ZDUSSCGKSA-N 332.787 4.424 30 50 EIEA CCCC[C@@H](c1cccnc1)N(C)C(=O)NCc1ccc(C#N)cc1 534648576 GIVPOYJXZNGLEE-IBGZPJMESA-N 336.439 4.026 30 50 EIEA COc1ccc(/C=N/Nc2ncnc3sc4c(c23)CCCC4)cc1 4133003 VYWAQJDQRSPIFL-UFFVCSGVSA-N 338.436 4.025 30 50 EIEA Cc1ccc(C(=O)Nc2sc(CC#N)nc2-c2ccccc2)cc1 170623659 OSMOVOXOUIWHJQ-UHFFFAOYSA-N 333.416 4.437 30 50 EIEA O=C1c2ccccc2N[C@@H](c2ccccc2)N1/N=C/c1ccccc1 440738 XDNVQLYIILLRDP-INKLHFNDSA-N 327.387 4.287 30 50 EIEA Sc1nnc(-c2ccccc2)n1/N=C/C(Cl)=C/c1ccccc1 2339054 BIEJAKWDCJWBGS-CTGWRUSHSA-N 340.839 4.348 30 50 EIEA N#Cc1nc(/C=C/c2cccs2)oc1N1CCc2ccccc2C1 4868111 MRYJWQZBLKCMPO-BQYQJAHWSA-N 333.416 4.341 30 50 EIEA CC(=O)Nc1cccc(N=C(O)N(C)[C@@H](C)C2CCCCC2)c1C 330436967 NMQISFPWBWXKBD-AWEZNQCLSA-N 331.460 4.400 30 50 EIEA C[C@H]1C[C@@H](C)O[C@@H]1C(=O)Nc1sc(-c2ccccc2)cc1C#N 332212827 VHZGWENPSZVGTP-OZVIIMIRSA-N 326.421 4.039 30 50 EIEA CCOc1ccccc1/C=N/n1c(C2CCCCC2)n[nH]c1=S 1240571 WDUWGGFQTQDKIU-LDADJPATSA-N 330.457 4.269 30 50 EIEA C=CCc1ccc(OCCCCOc2ccccc2C=O)c(OC)c1 2991150 QJTLGSNFKTYHJA-UHFFFAOYSA-N 340.419 4.474 30 50 EIEA C[C@]12CC[C@@H]3[C@@H](CC[C@H]4CC=CC[C@@]43C)[C@H]1CC/C2=N/NC(N)=S 253499939 RSUWOSICFQPDCA-HLUOCAMMSA-N 345.556 4.384 30 50 EIEA biogenic Cc1cc(C)nc(NN=C2C=C(N3CCCCC3)CC(C)(C)C2)n1 261164425 RNJRMXNHUISSOO-UHFFFAOYSA-N 327.476 4.051 30 50 EIEA CCN(CC)c1ccc(C=C2C(=O)c3ccccc3C2=O)c(OC)c1 121503 DVGGJTWGPZXYGY-UHFFFAOYSA-N 335.403 4.004 30 50 EIEA CN(C)c1c(F)c(N(C)C)c(C(F)(F)F)c(F)c1C(F)(F)F 2819968 ZTNBUGJZJRDHDJ-UHFFFAOYSA-N 336.226 4.134 30 50 EIEA CC#CCCCCN1C[C@H](O)C[C@H]1c1cccc(C(F)(F)F)c1 253370798 WJEXMQGJVLJMDU-SJORKVTESA-N 325.374 4.007 30 50 EIEA N#Cc1cccc(CN[C@H](CC(=O)O)c2ccc3ccccc3c2)c1 2325709130 VXTXSRAVSOMWIY-HXUWFJFHSA-N 330.387 4.017 30 50 EIEA Sc1nnc(-c2ccc(Cl)cc2)n1/N=C/c1cccc(Cl)c1 2300789 SIIWVQBOZMCUKO-GIJQJNRQSA-N 349.246 4.423 30 50 EIEA COc1cc(C#N)cc(Br)c1OCc1ccccc1F 2878024 GRTCDMCOOIZXAS-UHFFFAOYSA-N 336.160 4.047 30 50 EIEA Cc1[nH]c(=O)c(C(=O)/C=C/c2ccccc2Cl)c2c1CCCC2 3998111 KGJQQJAVAAIPBN-ZHACJKMWSA-N 327.811 4.112 30 50 EIEA Cc1cccc(NC2=C(N3CCCCC3)C(=O)c3ccccc3C2=O)c1 4138287 CIFHIPOYPIKEAR-UHFFFAOYSA-N 346.430 4.184 30 50 EIEA COc1cc(Oc2cccc(C#N)n2)cc(Cl)c1CN1CCCC1 67820096 JWRUDSIIDAXBQN-UHFFFAOYSA-N 343.814 4.003 30 50 EIEA CCOC(=O)c1[nH]cc(C#N)c1-c1ccc(OCc2ccccc2)cc1 143334166 KWURYGQHZPZDGF-UHFFFAOYSA-N 346.386 4.309 30 50 EIEA O=C1/C(=C2\Sc3ccc([N+](=O)[O-])cc3C2=O)Sc2ccccc21 4989908 LGDBAEZUWCSQPC-FOCLMDBBSA-N 341.369 4.083 30 50 EIEA C=CCN1C(=O)/C(=C\C=C\C=C\Nc2ccccc2)SC1=S 16134379 YQYNLYMPCBMLJL-OMYWGSPBSA-N 328.462 4.099 30 50 EIEA C=CCC1(CC=C)CCCN1C(=O)c1cccc(NC(=O)CC)c1 55211251 NTAMRNUOXFPNNR-UHFFFAOYSA-N 326.440 4.162 30 50 EIEA N#C[C@@H](C(=O)CC1CCCC1)C(=O)Nc1ccc(Cl)cc1Cl 113144587 GUDPKFZKTWBTII-LBPRGKRZSA-N 339.222 4.221 30 50 EIEA C[C@@H](NC(=O)c1scnc1C1CCCC1)c1ccc(C#N)cc1 225584466 SBPLANMHIPIONY-GFCCVEGCSA-N 325.437 4.163 30 50 EIEA C=CCn1c(SCc2ccccc2F)nnc1-c1ccccc1O 3000707 XMXXEPHXYOCAOK-UHFFFAOYSA-N 341.411 4.268 30 50 EIEA N#Cc1cc2c(nc1S[C@@H]1CCc3ccccc3C1=O)CCCC2 4978070 PDGBFNZTPAOWIM-GOSISDBHSA-N 334.444 4.122 30 50 EIEA Cc1ccc(-c2nc(Cn3c(C#N)nc4ccccc43)cs2)cc1 6659189 FOLGBBWHUVDKHX-UHFFFAOYSA-N 330.416 4.388 30 50 EIEA C=CCN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)CC(C)(C)C 6697801 ZYTPCWWYWXFFGN-UHFFFAOYSA-N 347.846 4.341 30 50 EIEA CC(=O)O[C@H]1CC[C@@H]2[C@@H]3CC[C@]4(C)CC(=O)C=C[C@@H]4[C@H]3CC[C@]12C 257346575 SYCFUMIHMFWFGR-YMJVXHRNSA-N 330.468 4.306 30 50 EIEA COc1ccccc1-c1cccc(C(=O)N2CCC[C@@](C)(C#N)C2)c1 670457309 PVERALPZEFMLGC-NRFANRHFSA-N 334.419 4.128 30 50 EIEA COc1ccc(-c2cc3cc(C)c(C#N)c(N4CCCC4)n3c2)cc1 34363 ILURTVSASSDUHM-UHFFFAOYSA-N 331.419 4.395 30 50 EIEA O=C(C[n+]1ccc(-c2ccncc2)cc1)c1ccc2ccccc2c1 6277095 SPLMXSCFTWWUKE-UHFFFAOYSA-N 325.391 4.072 30 50 EIEA Cc1ccc(/C=N/N2CCN(Cc3cccc4ccccc34)CC2)s1 19791213 SLSMNWZZGLYQAA-PXLXIMEGSA-N 349.503 4.361 30 50 EIEA N#Cc1ccccc1CSCCN[C@@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@@H]21 247658168 QLXPCCYLOVIFTH-UJMXGEILSA-N 326.509 4.206 30 50 EIEA C[C@]12CC[C@@H]3[C@H](CC=C4CC5(CC[C@@]43C)OCCO5)[C@@H]1CC[C@]21CO1 253499821 OULYBQZTBUFJRZ-STHVQZNPSA-N 344.495 4.461 30 50 EIEA biogenic CCOC(=O)c1cccc(N/C=C/C(=O)c2ccc(Cl)cc2)c1 304178 CGXPUJQTSDOQND-ZHACJKMWSA-N 329.783 4.325 30 50 EIEA COc1ccc(CNc2sc3c(c2C#N)CC(C)(C)OC3)cc1 2443521 RALBOQIVSZCYSL-UHFFFAOYSA-N 328.437 4.092 30 50 EIEA O=C(C[n+]1ccc(-c2ccccc2)nc1)c1cccc2ccccc12 6341076 NASVRMLRBSDTKA-UHFFFAOYSA-N 325.391 4.072 30 50 EIEA c1ccc(CN2CCC(=NNc3nc4ccccc4s3)CC2)cc1 19770905 WLUSPPLOONBMBY-UHFFFAOYSA-N 336.464 4.360 30 50 EIEA Cc1ccc2ncccc2c1-c1cc(-c2ccc[nH]2)nc(N)c1C#N 71746071 XFUSWYRSGIDXBF-UHFFFAOYSA-N 325.375 4.054 30 50 EIEA CCOC(=O)[C@H]1C(=O)C=C(c2cccc(C)c2)C[C@H]1c1ccccc1 170615312 KZAOVYSNZPXACK-PZJWPPBQSA-N 334.415 4.314 30 50 EIEA C=CCc1cccc(C(C)C)c1NC(=O)N1CC[C@H]([C@H]2CCOC2)C1 253427618 CUZZSSDGHPERLP-ROUUACIJSA-N 342.483 4.429 30 50 EIEA CCc1noc(C)c1N=C(O)N1C[C@@H](c2ccc(C)cc2)C[C@@H]1C 328588551 SHWKGDFFECPCNS-BBRMVZONSA-N 327.428 4.277 30 50 EIEA C=CC[C@H]1CC=C[C@H](C)N1C(=O)c1ccc(Cn2nc(C)cc2C)cc1 1616158088 DGLMAXQXZBJMGY-UWJYYQICSA-N 349.478 4.284 30 50 EIEA O=C1C(Cl)=C(Nc2ccc(F)c(Cl)c2)C(=O)c2ccccc21 5776148 HKQMCXQXCWBEAD-UHFFFAOYSA-N 336.149 4.421 30 50 EIEA Cc1ccc(C(=O)/C=C(/Nc2cccc(C(F)(F)F)c2)C(=O)O)cc1 83317483 JFYQYZIYSNQXDL-XNTDXEJSSA-N 349.308 4.277 30 50 EIEA CC1(C#N)CCC(N[C@@H]2CCO[C@H]2c2ccc(Cl)c(F)c2)CC1 449253621 TWLPQHAZKDCTOV-NBIFXARBSA-N 336.838 4.371 30 50 EIEA C=CCOc1ccc(-c2nn3c(CSC(C)C)nnc3s2)cc1 1776111063 SHWGPDHTFZMHRP-UHFFFAOYSA-N 346.481 4.059 30 50 EIEA CO/N=C1/C(=O)c2ccccc2C1(c1ccccc1)c1ccccc1 4566518 YSQUENOGZHSCKD-LNVKXUELSA-N 327.383 4.220 30 50 EIEA O/C(Cc1csc(-c2ccccc2)n1)=N/Cc1cnc(C2CC2)o1 328597947 JOPFBINKGHQJHC-UHFFFAOYSA-N 339.420 4.375 30 50 EIEA C[C@H](/N=C(/O)N[C@@H]1CC[C@@H]2CCC[C@H]2C1)c1nc2ccccc2[nH]1 329779071 QQOVUMFGCRHILA-ZQDZILKHSA-N 326.444 4.096 30 50 EIEA O=C1C(=CNCc2ccc(Cl)c(Cl)c2)C(=O)c2ccccc21 100500249 APWJDCQDBJIRDH-UHFFFAOYSA-N 332.186 4.046 30 50 EIEA CC(C)[C@H]1c2ccc3ccccc3c2Oc2nc(N)c(C#N)c(N)c21 253470851 HBUWGKDMAUXFSI-HNNXBMFYSA-N 330.391 4.164 30 50 EIEA COC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C 253498635 XWFWMYFLNHTEBF-ZPMOIGASSA-N 330.468 4.308 30 50 EIEA CCOC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@@H]3CC[C@@]12C 257346312 YAPZUKSWNYMANR-YVTZDOGHSA-N 330.468 4.308 30 50 EIEA COc1ccc2c(c1)OCC/C(=C\c1ccc(O[C@H](C)C#N)cc1)C2=O 364936189 FNLUPPHBRQGSCP-DSQDWWTGSA-N 349.386 4.035 30 50 EIEA CCCCCCCn1c(=S)[nH]c2cc(OC)c(OC)cc2c1=O 2323729 YPRKJJGMJASPPG-UHFFFAOYSA-N 336.457 4.047 30 50 EIEA CCCCCCCC[C@@H](O)/C=C/C=C/C=C\[C@H](O)CCCC(=O)O 64858054 NGTXCORNXNELNU-RWPFCQMQSA-N 338.488 4.382 30 50 EIEA in-vitro Cc1cnc2c(c1)c(C#C[Si](C)(C)C)cn2C(=O)OC(C)(C)C 169794186 RNCYDCNHKOCUTD-UHFFFAOYSA-N 328.488 4.357 30 50 EIEA in-vitro N#C[C@@H](C(=O)c1cccn1C1CC1)c1nc2ccccc2n1C(F)F 181427294 VKUBTMOOKZSJGH-LBPRGKRZSA-N 340.333 4.058 30 50 EIEA CCN(C(=O)[C@@H]1CCCc2cccnc21)c1ccc(C#N)c(Cl)c1 239367126 AHPVWZSRAVVKHT-MRXNPFEDSA-N 339.826 4.080 30 50 EIEA N#CCc1ccc(Oc2ccc(NC(=O)[C@H]3C[C@H]4CC[C@H]3O4)cc2)cc1 2325729498 OCXWZGVSDBSVJC-HSALFYBXSA-N 348.402 4.051 30 50 EIEA N#Cc1ccc(NC(=O)c2ccccc2Br)cc1Cl 441591 RSFFMGGSPVCLHN-UHFFFAOYSA-N 335.588 4.226 30 50 EIEA COc1ccc(-c2c3c(nc4sc(C#N)c(N)c24)CCCC3)cc1 5880182 ANUUKJLMPIGWIG-UHFFFAOYSA-N 335.432 4.305 30 50 EIEA CC(C)=C1Oc2c(ccc3c2[C@H](c2ccsc2)CC(=O)O3)C1=O 218268978 WYJKRUUEKRINFL-LBPRGKRZSA-N 326.373 4.058 30 50 EIEA Cc1cccc(Cl)c1N=C(O)N1CCOC[C@H]1c1ccccc1 328594356 FKSKFCKGOYIDAA-INIZCTEOSA-N 330.815 4.267 30 50 EIEA C#CCCC1(CCC(=O)Nc2cccc([C@@H](O)c3ccccc3)c2)N=N1 2325892820 HOQRCFLKXJIELZ-FQEVSTJZSA-N 347.418 4.063 30 50 EIEA C=C[C@](C)(C[C@@H](OC)[C@]1(C)C2=C(CCC2=O)CC[C@@H]1C)[C@@H](O)CC 101140215 LECQFYAXBMWBMJ-ZBWGKUOUSA-N 334.500 4.450 30 50 EIEA C=CCc1ccccc1OCCOc1ccc(C=O)cc1OCC 2876792 HEYZTFNBYZJOFJ-UHFFFAOYSA-N 326.392 4.084 30 50 EIEA Cc1nnc(Nc2ccc3c(c2)OC2(CCCCC2)O3)c(C#N)c1C 170591667 MWQITSCNXYJCPG-UHFFFAOYSA-N 336.395 4.140 30 50 EIEA Cc1ccc2c(c1)CC[C@H](/C(O)=N/Cc1nc3c(s1)CCCC3)O2 330023702 JCFLOLSPUPMGDU-MRXNPFEDSA-N 342.464 4.181 30 50 EIEA C=CCC(=O)N1CCC[C@H](C(=O)c2ccc(Oc3ccccc3)cc2)C1 15072986 BXFGSDYHBMUSNF-SFHVURJKSA-N 349.430 4.476 30 50 EIEA COC(=O)CCCn1cnc(-c2ccccc2)c1-c1ccc(C#N)cc1 65376396 ITEYFMRZBIIRPU-UHFFFAOYSA-N 345.402 4.042 30 50 EIEA Cn1cccc1/C=C1/Oc2cc(OCc3ccccc3)ccc2C1=O 217992346 CVSGNUVSTAWSKO-UDWIEESQSA-N 331.371 4.220 30 50 EIEA biogenic CC(=O)[C@@]12O[C@]1(C)C[C@@H]1[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 253499628 LMVLICSGVDWDSM-NUFRDJDGSA-N 344.495 4.037 30 50 EIEA biogenic C=C(C)COc1ccccc1/C=C1\N=C(c2ccc(F)cc2)OC1=O 276849 GSEPWCODCBAGLV-BOPFTXTBSA-N 337.350 4.125 30 50 EIEA Cc1c(N=C(O)[C@@H]2C[C@]23CCNC3)cccc1C(O)=Nc1ccccc1 328587778 HVVKTRQVUFGEKQ-UWJYYQICSA-N 349.434 4.219 30 50 EIEA N#Cc1ccc(Cn2cc(NCc3ccc(F)c4ccoc34)cn2)cc1 1875337442 UOCMAWRAUHNDOS-UHFFFAOYSA-N 346.365 4.300 30 50 EIEA C=CCCC(=O)N(C)CC1CCN(CCc2ccc(Cl)cc2)CC1 11711116 NLQQQCTZEAXOFM-UHFFFAOYSA-N 348.918 4.019 30 50 EIEA CCCCCCCCCCCCSCC(=O)N1CCOCC1 103005758 IHYSRSIMZNIIIF-UHFFFAOYSA-N 329.550 4.499 30 50 EIEA COc1cc(C)c(C(=O)/C=C/c2ccc3ccccc3n2)cc1OC 125372561 WCXZYUHZZBSTGW-ZHACJKMWSA-N 333.387 4.457 30 50 EIEA C=CCc1cccc(C(C)C)c1NC(=O)N1CC[C@H]2CC[C@@H](C1)N2C 191446329 OWDONOFHPBQQCK-MSOLQXFVSA-N 341.499 4.239 30 50 EIEA CC1(C)CN(CCCC2(C#N)CCOCC2)C[C@H]1c1ccccc1 242183872 XCQNUMRNGGFSSR-IBGZPJMESA-N 326.484 4.213 30 50 EIEA N#Cc1ccnc(-c2cccc(C(=O)N3CCC4(CCCC4)C3)c2)c1 426411112 ALLFJULBIOZMOG-UHFFFAOYSA-N 331.419 4.027 30 50 EIEA FC(F)(F)c1ccc(/C=N/n2c(-c3ccco3)n[nH]c2=S)cc1 1242823 FOKDRYRQIRJUJO-QGMBQPNBSA-N 338.314 4.102 30 50 EIEA C[C@@H](NC(=O)c1ccc(C#N)cc1F)C12CC3CC(CC(C3)C1)C2 4843022 PLZNNLMSWVBYEI-GZXIDGMPSA-N 326.415 4.032 30 50 EIEA CO[C@@H]1CCC[C@H](CC(=O)N[C@H](C#N)c2ccc(C(C)(C)C)cc2)C1 331049019 HEGVRGVUPVZFCT-KFKAGJAMSA-N 342.483 4.260 30 50 EIEA Cc1ccc(-c2n[nH]c(=S)n2/N=C/c2ccc(Cl)cc2)cc1 1242821 ZXQOLFHVRYTGKC-VCHYOVAHSA-N 328.828 4.452 30 50 EIEA Cc1ccc(S(=O)(=O)N/N=C2/C[C@H]3CCCCC[C@H]2CC3)cc1 43761775 DLHPGKVAKLIUED-MKRGEVTBSA-N 334.485 4.010 30 50 EIEA C=CC[C@@]1(CO)CCCN(Cc2ccc(-c3ccc(OC)cc3)o2)C1 91973913 PIDNWHBJLWMLPJ-OAQYLSRUSA-N 341.451 4.106 30 50 EIEA Cc1ccsc1C=Nn1c(S)nnc1-c1ccc(Cl)cc1 239173925 OXQCAOMVOUUCSL-UHFFFAOYSA-N 334.857 4.139 30 50 EIEA C[C@@H](c1cccc(C#N)c1)N1CCC[C@H](c2ncc(C(F)(F)F)[nH]2)C1 277727032 GRDSOFZXFLKMJT-WFASDCNBSA-N 348.372 4.241 30 50 EIEA CSC1=N/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)S1 4755349 XNCFLEQOVVSUBL-WQLSENKSSA-N 346.389 4.188 30 50 EIEA Cc1sc(NC(=O)c2ccncc2)c(C#N)c1-c1ccc(F)cc1 13328088 BCLMDNBOZGTHCV-UHFFFAOYSA-N 337.379 4.382 30 50 EIEA COc1ccc(C)cc1NC(=S)N/N=C\c1cccc2ccccc12 34792583 ABYLSRHWZYHEMX-BKUYFWCQSA-N 349.459 4.477 30 50 EIEA CCOc1c(F)c(N(C)C)c(C(F)(F)F)c(F)c1C(F)(F)F 104006873 ROZAPFNQGQCIFW-UHFFFAOYSA-N 337.210 4.467 30 50 EIEA Cc1ccc(Sc2ccnc(N3Cc4cccc(C#N)c4C3)n2)cc1 1875408279 SDYKDSPIBPMMNM-UHFFFAOYSA-N 344.443 4.328 30 50 EIEA FC(F)(F)c1ccccc1/C=N/n1c(-c2ccco2)n[nH]c1=S 1240385 GTDYZFGBEDRRDL-QGMBQPNBSA-N 338.314 4.102 30 50 EIEA C=CCSC1=N/C(=C\c2cc([N+](=O)[O-])ccc2Cl)C(=O)S1 4845043 CTDVUORBCWIUSC-XFFZJAGNSA-N 340.813 4.138 30 50 EIEA Oc1ccc(Br)cc1/C=N\c1cnc2ccccc2c1 17425522 UFDBAJHILWHJLP-NVMNQCDNSA-N 327.181 4.454 30 50 EIEA CCOC(=O)[C@H]1C(=O)C=C(c2cccc(C)c2)C[C@@H]1c1ccccc1 170615314 KZAOVYSNZPXACK-TZIWHRDSSA-N 334.415 4.314 30 50 EIEA CCOC(=O)[C@H]1C(=O)C=C(c2cccc(F)c2)C[C@H]1c1cccs1 170620010 KFKHXWOPDPTCRT-MAUKXSAKSA-N 344.407 4.207 30 50 EIEA CN(C)/C=C/C(=O)c1cnc(Nc2ccc(C(F)(F)F)cc2)s1 221581491 MGIMYJVHJOTAAF-BQYQJAHWSA-N 341.358 4.164 30 50 EIEA C#CCCC1(CCC(=O)N2CCC[C@@H](c3ccc(F)c(F)c3)C2)N=N1 952883148 WZEGXRGFFOCCNB-OAHLLOKOSA-N 345.393 4.027 30 50 EIEA CC1(C)OB(c2cccc3sc(C(F)(F)F)cc23)OC1(C)C 1857785582 ZHFFZGAEFPVIHT-UHFFFAOYSA-N 328.164 4.219 30 50 EIEA CCOc1ccc(-c2nc(C#N)c(N3C[C@H](C)C[C@@H](C)C3)o2)cc1 467522 DHWLJSXMQGNKPK-ZIAGYGMSSA-N 325.412 4.094 30 50 EIEA CC1(C)CC(=O)C2=C(C1)NC(=O)C[C@@H]2c1ccc(C(C)(C)C)cc1 4912540 ZHJBFWVOLUHRAZ-OAHLLOKOSA-N 325.452 4.231 30 50 EIEA CC1(C)OB(CC(=O)c2ccc(F)c(C(F)(F)F)c2)OC1(C)C 170008210 XUTMNLAQCRWNIZ-UHFFFAOYSA-N 332.102 4.119 30 50 EIEA OC(=Nc1cc(Cl)c(Cl)cn1)N1CCC[C@H]1c1ccncc1 328595278 PZIQFXCUAKMORX-ZDUSSCGKSA-N 337.210 4.166 30 50 EIEA C[C@H]1CC(C)(C)C[C@](CO)(NCc2cccc(OCCCC#N)c2)C1 237681337 NXBLESLZCZSXQY-LAUBAEHRSA-N 344.499 4.036 30 50 EIEA CC(=O)N[C@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 257358203 SDLZQPJEYFVSOQ-COXXTLHVSA-N 329.484 4.023 30 50 EIEA Cc1cccc2[nH]cc(C3=NN(C)/C(=N/Cc4ccccc4)SC3)c12 222146659 LYQOEDCRGGGLNQ-XDOYNYLZSA-N 348.475 4.415 30 50 EIEA CC1(C)C(O)=Nc2ccc(/C(O)=N/Cc3ccc4c(c3)COC4)cc21 330341312 ZCGSFGXYMIPDRA-UHFFFAOYSA-N 336.391 4.101 30 50 EIEA Cc1ccncc1[C@H]1CCN(c2cc(C#N)c3cc(Cl)ccc3n2)C1 2325751991 HXXDLMWXWFATCM-AWEZNQCLSA-N 348.837 4.457 30 50 EIEA CCC(Nc1ccc(OC)cc1)=C1C(=O)CC(c2ccccc2)CC1=O 439128 PYPZEVZXHDWPME-UHFFFAOYSA-N 349.430 4.487 30 50 EIEA C=CCSc1nnc(-c2ccncc2)n1-c1ccc(OCC)cc1 2837821 MAKPWXXDDJLEQT-UHFFFAOYSA-N 338.436 4.006 30 50 EIEA CC(C)(C(=O)c1ccccc1)/[N+]([O-])=C/c1ccc(Br)cc1 2865190 RXUVMSRPWIFXSX-UNOMPAQXSA-N 346.224 4.040 30 50 EIEA N#Cc1c(Cl)nc(N/N=C/c2ccccc2)c(Cl)c1Cl 4703516 KYQWHMPSDLOJMD-CNHKJKLMSA-N 325.586 4.359 30 50 EIEA C#CCn1cc(/C=C2\C(=O)N(c3ccccc3)N=C2C)c2ccccc21 16156214 HKJLKLKRYSKRLL-ZHZULCJRSA-N 339.398 4.081 30 50 EIEA C[C@H](/N=C(/O)N1CCC(c2cnc[nH]2)CC1)c1cccc2ccccc12 328587698 FLCAEJSISQNYSH-HNNXBMFYSA-N 348.450 4.418 30 50 EIEA CSc1nc(C)c(C(=O)Nc2ccccc2)c(-c2ccco2)c1C#N 33020 QLKLGCRRTODTTR-UHFFFAOYSA-N 349.415 4.496 30 50 EIEA COc1cccc(C(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)c1 2610382 AQLBHZRMIYLLJF-LLVKDONJSA-N 326.421 4.005 30 50 EIEA CCCCC[C@H](O)/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)OC 64858492 HVBMOWIJGLUCFB-PMPHTVEESA-N 348.483 4.145 30 50 EIEA in-vitro CN(CC#Cc1cnn(-c2ccccc2)c1)C(C)(C)c1ccccc1 2325828244 BRSVCXMSCDGXHT-UHFFFAOYSA-N 329.447 4.091 30 50 EIEA CCOc1ccccc1/N=C(\O)c1c(N)sc2c1CC[C@@H](C)C2 130393 QPYDCUQJDVEWIM-LLVKDONJSA-N 330.453 4.490 30 50 EIEA C=CCN(Cc1ccccc1OC)Cc1cccn1-c1cccnc1 55243172 RREVMJUWVBDKOA-UHFFFAOYSA-N 333.435 4.069 30 50 EIEA CSc1cccc(F)c1C(=O)N[C@@H](C#N)c1ccccc1Cl 252493914 NGHKRJCTHKCRIZ-ZDUSSCGKSA-N 334.803 4.196 30 50 EIEA OC(=Nc1nc2ccc(Cl)nc2s1)c1cccnc1Cl 328590072 JNHKXUGJFYSWPN-UHFFFAOYSA-N 325.180 4.029 30 50 EIEA O=C1/C(=C\C=C\c2ccc(F)cc2F)C[C@H](C(=O)O)c2ccccc21 328593168 NBFGIBZPMNODRF-XFISVSEPSA-N 340.325 4.359 30 50 EIEA OC(=Nc1ccc2c(c1)OC1(CCCCC1)O2)c1ccc2cncn2c1 328829334 UDEKRBUKXJFTSJ-UHFFFAOYSA-N 349.390 4.402 30 50 EIEA N#Cc1c(-c2ccc([C@@H]3CCCO3)s2)cc(-c2ccco2)nc1N 67742540 URNNDQPVDODSQK-HNNXBMFYSA-N 337.404 4.375 30 50 EIEA CC(C)(O)C#C[C@](O)(c1ccc(Cl)cc1)c1ccccc1Cl 466554 UBJFVIXHVRQNTI-SFHVURJKSA-N 335.230 4.004 30 50 EIEA CSC1=N/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)S1 4755164 UBPHHAJMEKKZIK-FLIBITNWSA-N 346.389 4.188 30 50 EIEA CC1(C)OB(c2ccc(C(F)(F)F)c(C(F)(F)F)c2)OC1(C)C 169978314 IFBHZHRQVSAGTE-UHFFFAOYSA-N 340.072 4.023 30 50 EIEA C=CCCC(=O)N1CCC2(CC1)CC(CB1OC(C)(C)C(C)(C)O1)C2 1875368749 NPHAQQFGBYGNEK-UHFFFAOYSA-N 347.308 4.064 30 50 EIEA O=C(C[n+]1ccc(-c2cccs2)nc1)c1ccc2ccccc2c1 5905716 DFCXDWLLODHSFA-UHFFFAOYSA-N 331.420 4.134 30 50 EIEA C#CCCC1(CCC(=O)N2CCCC[C@H]2c2ccc(CC)o2)N=N1 952881320 MJAIDNQCLOUQCA-INIZCTEOSA-N 327.428 4.251 30 50 EIEA Cc1cc(Br)c2c(c1)/C(=C/C(=O)c1cccs1)C(=O)N2 12731418 NSWYABDOFOPLSA-YFHOEESVSA-N 348.221 4.037 30 50 EIEA C=CCS[C@@H](C)C(=O)Nc1cc(C)ccc1NC(=O)CCCC 55387451 WCNYTBHKHPRPES-AWEZNQCLSA-N 334.485 4.370 30 50 EIEA Cc1c(C(=O)OC2CCN(CC#N)CC2)oc2c1ccc1ccccc12 120755004 ASZCMCYUBDMMKC-UHFFFAOYSA-N 348.402 4.039 30 50 EIEA Clc1ccc(/C=N/N2CCN(c3ccccc3)CC2)c(Cl)c1 445769 BXEDFOONJQVRBD-DEDYPNTBSA-N 334.250 4.150 30 50 EIEA C=CCc1ccc(OCCCOc2ccc([N+](=O)[O-])cc2)c(OC)c1 2994819 ODGVBZREDFXVOT-UHFFFAOYSA-N 343.379 4.180 30 50 EIEA O=C(/C=C/c1cccnc1)c1ccc(NC(=O)c2ccccc2F)cc1 4797671 VULWOBPCIUIGIB-KPKJPENVSA-N 346.361 4.369 30 50 EIEA CC(=O)Nc1ccc(N/C(C)=C/C(=O)c2ccc(Cl)cc2)cc1 6492578 XURLLEHVAYZRTD-VAWYXSNFSA-N 328.799 4.497 30 50 EIEA CCCCCCCC[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)O 8860454 NGTXCORNXNELNU-CHHAPGPYSA-N 338.488 4.382 30 50 EIEA in-vitro C=CCC[C@H](C(=O)N(C)Cc1cc(Cl)cn1C)c1ccccc1 188534938 QPBSKKSORPTXRF-SFHVURJKSA-N 330.859 4.387 30 50 EIEA Cn1c(C/N=C(/O)[C@@H]2CCC[C@@H]3CCCC[C@H]32)nnc1C1CCC1 329085731 GLTVDIKINDCHHN-NUEKZKHPSA-N 330.476 4.146 30 50 EIEA N#Cc1nc(/C=C/c2ccccc2)oc1NCCOc1ccccc1 826802750 BMPCTYADAXJBTR-VAWYXSNFSA-N 331.375 4.208 30 50 EIEA N#CC1(CNc2nc(-c3ccccn3)nc3sccc23)CCCC1 858604736 OAWOHJPZALFWTN-UHFFFAOYSA-N 335.436 4.249 30 50 EIEA C=CCc1c(C)nc(-c2ccccc2)nc1N/N=C/c1ccncc1 4154652 JJRKCJKZOGFYPI-HYARGMPZSA-N 329.407 4.022 30 50 EIEA CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](C)C2)[C@H]1c1ccccc1 9320830 FQLMAIUTXHMSQM-RCDICMHDSA-N 346.430 4.459 30 50 EIEA CC1(C)OB(c2cccc(COc3cccc(Cl)c3)c2)OC1(C)C 169955731 RTGPYTZDTNEAIE-UHFFFAOYSA-N 344.647 4.218 30 50 EIEA Cc1cc(/C(O)=N/c2nnc(C3CCCCC3)s2)ccc1[N+](=O)[O-] 476334 FKCXASZEBVKAQZ-UHFFFAOYSA-N 346.412 4.439 30 50 EIEA N/C(=N\OC(=O)c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1 4898081 ONMJCLPUHLOIPE-UHFFFAOYSA-N 343.597 4.124 30 50 EIEA aggregator C[C@@H](NC=C1C(=O)c2ccccc2C1=O)C12CC3CC(CC(C3)C1)C2 100589711 XEDBBJVUZASAMR-ZHHULCEESA-N 335.447 4.144 30 50 EIEA CC(C)c1cc(NCc2ccccn2)n2c(nc3ccccc32)c1C#N 352632 MRFMYYJUNGLQSO-UHFFFAOYSA-N 341.418 4.490 30 50 EIEA O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccc(Br)cc1 4590432 CTGTZDHCXARJAP-RUDMXATFSA-N 332.153 4.253 30 50 EIEA C=CCN(CC=C)C(=O)c1cc(-c2cccs2)nc2onc(C)c12 13642165 SYLDFLWJIKGBIJ-UHFFFAOYSA-N 339.420 4.074 30 50 EIEA C=CCC(=O)NCc1cccnc1Oc1cccc(C(F)(F)F)c1 67919607 UOCGOZYHBNAICO-UHFFFAOYSA-N 336.313 4.085 30 50 EIEA CC(C)(O)C#C[C@](O)(c1ccc(Cl)cc1)c1cccc(Cl)c1 463365 VICSMWXAVZDNGA-SFHVURJKSA-N 335.230 4.004 30 50 EIEA COc1cccc(/C=C/C(=O)c2ccc3ccccc3c2O)c1OC 4367796 CQQDEJGEKATKBY-ACCUITESSA-N 334.371 4.459 30 50 EIEA C/C(=N/Nc1nc(Cl)c(C#N)c(Cl)c1Cl)c1ccccn1 4991692 ANAKPBUSTKZYDX-SCDVKCJHSA-N 340.601 4.145 30 50 EIEA C=CCSC1=N/C(=C\c2ccc(OC)c(Cl)c2)C(=O)S1 3462340 AVTOXNUXEWNCHZ-FLIBITNWSA-N 325.842 4.238 30 50 EIEA CCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccccc1 9110555 VAXAGYSDSDNHFI-LJQANCHMSA-N 349.430 4.373 30 50 EIEA N#Cc1ccc(OC(C(F)(F)F)C(F)(F)F)cc1Br 169725798 JJWLBOXINXRCBF-UHFFFAOYSA-N 348.040 4.193 30 50 EIEA CCOC(=O)c1ccc(N/C=C/C(=O)c2ccc(Cl)cc2)cc1 276626 XWQHQBVFYBGKID-VAWYXSNFSA-N 329.783 4.325 30 50 EIEA COc1ccc(-c2n[nH]c(=S)n2/N=C/c2ccccc2Cl)cc1 1248251 IUXIRUKUSAUYII-VCHYOVAHSA-N 344.827 4.152 30 50 EIEA N/C(=N\OC(=O)c1ccc(Cl)c(Cl)c1)c1ccccc1Cl 5065588 IZJRQUNWRKBXKF-UHFFFAOYSA-N 343.597 4.124 30 50 EIEA C=CCC1(CC=C)CCCCN1Cc1ccccc1OCC(=O)O 55228564 YVMZZKDAFDSBDF-UHFFFAOYSA-N 329.440 4.027 30 50 EIEA CC(=O)[C@@H]1CC[C@@H]2[C@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@@H]3C(=O)C[C@]12C 254102384 NUSUWEUUEXDJDY-DAJPDWFSSA-N 342.479 4.149 30 50 EIEA C=CCc1cccc(C(C)C)c1NC(=O)N1CC[C@H]2CCN(C)C[C@@H]21 276359300 AEAQFEJOWLZYSA-APWZRJJASA-N 341.499 4.096 30 50 EIEA N#C[C@@H](c1ccccc1)[C@H]1CCCN1C(=O)Nc1ccc2[nH]ccc2c1 363116243 FQESGBRUGPIXQO-AZUAARDMSA-N 344.418 4.472 30 50 EIEA O=C1CCCC2=C1[C@@H](c1ccccc1)[C@H]1C(=O)c3ccccc3C1=N2 6622753 CJFWICNRVVUMQB-UYAOXDASSA-N 327.383 4.093 30 50 EIEA Cc1cc(C#N)ccc1Oc1ccc(OC[C@@H]2C[N@]2CC2CC2)cc1 1875382180 TZQOYKFBVQDBGJ-MBSDFSHPSA-N 334.419 4.132 30 50 EIEA Cc1cc(C)c(C#N)c(Oc2cccc(CN3CCCC3)c2F)n1 67642374 XCHZHQVECVSWKM-UHFFFAOYSA-N 325.387 4.097 30 50 EIEA N#Cc1nc([C@H]2C[C@@H]2c2cccc(F)c2)oc1N1Cc2ccccc2C1 1857798838 CUHJEEORJFLGFI-MSOLQXFVSA-N 345.377 4.477 30 50 EIEA CC[C@@H]1c2cc(F)c(F)cc2CCN1c1ccc(C#N)cc1[N+](=O)[O-] 2325759408 KIFQVEUIKHQDSZ-MRXNPFEDSA-N 343.333 4.258 30 50 EIEA CCOC(=O)[C@H]1C(=O)C=C(/C=C/c2ccco2)C[C@H]1c1ccccc1 5067579 NNXQOKQHXMPRDJ-SWECLWCZSA-N 336.387 4.155 30 50 EIEA biogenic CC(C)(C)OC(=O)Nc1cccc(CB2OC(C)(C)C(C)(C)O2)c1 170007945 DSEDTJGNXKBJLN-UHFFFAOYSA-N 333.237 4.208 30 50 EIEA Cc1nc(C2CC2)nc(SCc2ccc3ccncc3c2)c1C#N 2325809817 QKUDYMIOOXRIEB-UHFFFAOYSA-N 332.432 4.375 30 50 EIEA C=CCOC(=O)c1[nH]c2c(c1C)C(=O)C[C@H](c1ccc(Cl)cc1)C2 2469580 DBLPQZXLZRPLNV-CYBMUJFWSA-N 343.810 4.232 30 50 EIEA CC1(C)C/C(=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C2=C1CCC2 43762025 PKTAWJMEASUOMY-NBVRZTHBSA-N 330.344 4.181 30 50 EIEA Cc1nc(CC2CC2)oc1C(O)=Nc1nc2c(s1)C[C@@H](C)CC2 329983349 BCGIUCXASJCXDT-VIFPVBQESA-N 331.441 4.153 30 50 EIEA N#Cc1c(Nc2cccc(F)c2)sc(C(=O)c2ccccc2)c1N 1432381 NXTQYQNGKOFCTH-UHFFFAOYSA-N 337.379 4.316 30 50 EIEA Cc1cc(=N/C(O)=N/[C@H]2CCCc3occc32)[nH]n1C1CCCCC1 329451539 DTSKTKGZNFNBAF-INIZCTEOSA-N 342.443 4.115 30 50 EIEA C[C@H](NC(=O)c1cc(C#N)c2c3ccccc3ccn12)c1ccccc1 4542400 OWSWQDITHMJVEV-HNNXBMFYSA-N 339.398 4.455 30 50 EIEA C=C1C[C@H](O)[C@H](C/C=C\CCCC(=O)O)[C@H]1/C=C/C(=O)CCCCC 33820491 SAAKCJFTIGHOEX-WQXLGBCHSA-N 348.483 4.446 30 50 EIEA in-vitro CC(C)=C1Oc2c(ccc3c2[C@H](c2ccccc2F)CC(=O)O3)C1=O 218247665 CMZHVZUSXKUYEQ-ZDUSSCGKSA-N 338.334 4.136 30 50 EIEA Cc1cc(N(C)CCC(F)(F)F)n2c(nc3ccccc32)c1C#N 170626385 SBLUJWMPVYJXTI-UHFFFAOYSA-N 332.329 4.056 30 50 EIEA N#Cc1ccc2ccn(CC(=O)Nc3ccc(Cl)cc3Cl)c2c1 2134791420 NHLFKINDGKTGMB-UHFFFAOYSA-N 344.201 4.458 30 50 EIEA COc1ccc(-c2n[nH]c(=S)n2/N=C/c2cccc(Cl)c2)cc1 1254961 HXKUZVKLHRESLR-VCHYOVAHSA-N 344.827 4.152 30 50 EIEA CCCSC1=N/C(=C\c2cccc(OCC)c2OC)C(=O)S1 4906423 MSXKHQNSBQKEAR-BENRWUELSA-N 337.466 4.207 30 50 EIEA Fc1ccc(C=Nc2ccc(I)cc2)cc1 254632165 RDAASMLYRFLVPO-UHFFFAOYSA-N 325.124 4.181 30 50 EIEA C[C@@H](c1cccc(C#N)c1)N1CCC[C@@H](c2ncc(C(F)(F)F)[nH]2)C1 277727028 GRDSOFZXFLKMJT-SWLSCSKDSA-N 348.372 4.241 30 50 EIEA CCOc1ccc(NC=C2C(=O)CC(c3ccccc3)CC2=O)cc1 179355 WZXXLBQTDZDZNZ-UHFFFAOYSA-N 335.403 4.097 30 50 EIEA COc1ccc(-c2ccc(C#N)c(SCc3ccncc3)n2)cc1 4451066 PEQJTVGYSUWYTE-UHFFFAOYSA-N 333.416 4.316 30 50 EIEA C[C@H](CCC#N)Sc1nnc(-c2ccncc2)n1Cc1ccccc1 252485781 HEARBJJOQWDSPA-OAHLLOKOSA-N 349.463 4.173 30 50 EIEA C[C@]12CCC(=O)C=C1CC[C@@]1(C)[C@H]2CC[C@@]2(C)[C@H](C(=O)CO)CC[C@@H]21 253531429 OZKHZCRNQRVNGM-HPMPOATDSA-N 344.495 4.086 30 50 EIEA C[C@@H](NC(=O)N1CCC(C)(C#N)CC1)c1ccc(F)c2ccccc12 332169727 RTCMCTWPSCKRIV-CQSZACIVSA-N 339.414 4.375 30 50 EIEA COc1ccc(/C=N/NC(=S)Nc2cccc(C)c2)c2ccccc12 64976 ZPLCNQGLSHUUHJ-FYJGNVAPSA-N 349.459 4.477 30 50 EIEA C=CCOC(=O)c1[nH]c2c(c1C)C(=O)C[C@@H](c1ccccc1Cl)C2 2469442 XBPBAFJTJDRHDS-LBPRGKRZSA-N 343.810 4.232 30 50 EIEA CCCCCCCCCC[N+](C)(C)CN1C(=O)c2ccccc2C1=O 3130428 AGJJZXCYKFDCRO-UHFFFAOYSA-N 345.507 4.457 30 50 EIEA O=C1/C(=C\c2cc(Br)ccc2O)Sc2ccccc21 16524250 KEDNLJYCAVEKIQ-RIYZIHGNSA-N 333.206 4.484 30 50 EIEA O=C1CC(c2ccccc2)CC(=O)C1=CNc1ccccc1Cl 226370 CCCWFMDSNHKKHL-UHFFFAOYSA-N 325.795 4.352 30 50 EIEA CC(C)CO/C(O)=N/c1nnc(SCc2ccccc2F)s1 618386 QBUWVNAUILMAIM-UHFFFAOYSA-N 341.433 4.188 30 50 EIEA O=C(/C=C/c1ccncc1)c1ccc(C(=O)/C=C/c2ccncc2)cc1 4982636 YITOXPCUWOSKSK-FACPPWRESA-N 340.382 4.269 30 50 EIEA CN(C)c1ccc(/C=C/C=C2/S/C(=N\c3ccccc3)NC2=O)cc1 13476993 NQPVIZHYBQUQHM-ZOQHSEBNSA-N 349.459 4.200 30 50 EIEA CCCCC[C@@H](O)C/C=C1/C(=O)C=C[C@H]1C/C=C\CCCC(=O)O 100015769 TUXFWOHFPFBNEJ-NRAXJCMJSA-N 334.456 4.200 30 50 EIEA in-vitro C=C(C)[C@@H]1CC(=O)[C@H](C)[C@H]([C@@H]2CCc3cc(OC)ccc3C2=O)C1 230509073 AWFFMSDYWLBCOX-OPGCRTJHSA-N 326.436 4.248 30 50 EIEA CC(=O)O[C@H]1CC[C@@H]2[C@@H]3CC[C@]4(C)CC(=O)C=C[C@@H]4[C@@H]3CC[C@]12C 257346574 SYCFUMIHMFWFGR-MPHXHSQOSA-N 330.468 4.306 30 50 EIEA COc1c(Cl)cc(Cl)cc1[C@H](C#N)N1N=C(C)CC1(C)C 4725078 AIJZNNICKUTJJB-ZDUSSCGKSA-N 326.227 4.427 30 50 EIEA CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(C)=O 8860494 CRJGESKKUOMBCT-VQTJNVASSA-N 343.552 4.326 30 50 EIEA biogenic,in-vitro CC(C)c1ccoc1C(=O)N[C@@H](C#N)c1cccc(Br)c1 284285394 SIUVVPDTUIMQBO-AWEZNQCLSA-N 347.212 4.160 30 50 EIEA CC(O)=Nc1ccc(C/N=C(/O)c2scnc2C(F)(F)F)cc1 328592611 ONBHBQRMIYOEEG-UHFFFAOYSA-N 343.330 4.275 30 50 EIEA CCCCC[C@H](O)/C=C/[C@H]1C=CC(=O)[C@H]1CCCCCCC(=O)O 4096508 BGKHCLZFGPIKKU-DRSVPBQLSA-N 336.472 4.280 30 50 EIEA endogenous,in-man Fc1nc(F)c(F)c(Nc2c(F)c(F)c(F)c(F)c2F)c1F 100314680 MUCHZIMFEUBANQ-UHFFFAOYSA-N 332.125 4.077 30 50 EIEA CCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)[N+](C)(C)C 725407857 JYPXCWVRRNCRJV-YIVRLKKSSA-N 328.561 4.282 30 50 EIEA N#Cc1cnn2c(C(F)(F)F)cc(-c3ccc4ccccc4c3)nc12 374362 WHXXEVZHBQLZGB-UHFFFAOYSA-N 338.292 4.440 30 50 EIEA C=CCOc1ccc(COc2ccc(CC(=O)O)cc2C)cc1C 2546365 KTGSMKJJSOGRCB-UHFFFAOYSA-N 326.392 4.074 30 50 EIEA COc1ccc(C(=O)/C=C/Nc2ccc(Cl)cc2[N+](=O)[O-])cc1 4997021 KHMPJLYWFQYOIM-CMDGGOBGSA-N 332.743 4.065 30 50 EIEA Cc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(Cl)cc2)c1 5981733 OLQFGSARAPCWOJ-VCHYOVAHSA-N 328.828 4.452 30 50 EIEA CCOC(=O)[C@@H]1C(=O)C=C(c2ccsc2)C[C@H]1c1ccccc1 170623395 QPOUBOSLVZOEQM-WMZOPIPTSA-N 326.417 4.067 30 50 EIEA C=C(C)[C@@H]1CC(=O)[C@H](C)[C@@H]([C@H]2CCc3cc(OC)ccc3C2=O)C1 248149557 AWFFMSDYWLBCOX-MWLKLMTCSA-N 326.436 4.248 30 50 EIEA COc1ccc(Nc2cc(C)c(C#N)c3nc4ccccc4n23)cc1 183137 JPIAXFIQVIYYKT-UHFFFAOYSA-N 328.375 4.420 30 50 EIEA COc1ccc(-c2cc(-c3cccc(F)c3)nc(N)c2C#N)cc1OC 33724184 GDRROZJEXWIOGB-UHFFFAOYSA-N 349.365 4.026 30 50 EIEA N#Cc1cccc(CN2C[C@@H](C(F)(F)F)C[C@H](C(F)(F)F)C2)c1 170651987 QKVSBSBKCMHKIS-STQMWFEESA-N 336.279 4.121 30 50 EIEA CN(C(=O)c1ccc(F)c(C#N)c1)c1nc2ccc(Cl)cc2s1 253416539 KCOYDUHSAITTBP-UHFFFAOYSA-N 345.786 4.237 30 50 EIEA C/C(=N\N)[C@@H]1CC[C@@H]2[C@H]3CCC4=C/C(=N\N)CC[C@@]4(C)[C@@H]3CC[C@@]12C 253500281 WVLSVRGWXOQKDI-FSTKQERJSA-N 342.531 4.215 30 50 EIEA N#Cc1ccc(NC(=O)N(Cc2ccsc2)C2CCCCC2)cn1 299784430 JQUNWAGHJCBZOI-UHFFFAOYSA-N 340.452 4.382 30 50 EIEA C/C(=N\Nc1ccnc2cc(Cl)ccc12)c1ccc(C(=O)O)cc1 1875259028 JBPRCLARWCMRCE-SRZZPIQSSA-N 339.782 4.423 30 50 EIEA COc1ccc(CC(=O)Nc2sc3c(c2C#N)CCCCC3)cc1 450648 GOIXXPASHYTQLV-UHFFFAOYSA-N 340.448 4.078 30 50 EIEA C=CCNCc1ccc(OCc2c(F)cccc2Cl)c(OC)c1 2181880 NWCOLPUNESTWQP-UHFFFAOYSA-N 335.806 4.342 30 50 EIEA CCSC1=N/C(=C\C=C2/Oc3ccccc3N2CC)C(=O)S1 4713926 MNYFVQMYUGLTJW-RGPVUHAUSA-N 332.450 4.013 30 50 EIEA COc1ccc(C(=O)/C=C(\C)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1 5092657 QGIQXTIQZVPSKC-PKNBQFBNSA-N 346.770 4.455 30 50 EIEA C/C(=N\N)[C@@H]1CC[C@@H]2[C@H]3CCC4=C/C(=N\N)CC[C@]4(C)[C@@H]3CC[C@]12C 252320842 WVLSVRGWXOQKDI-BAYSHUEISA-N 342.531 4.215 30 50 EIEA Cc1nc2c(s1)CCC[C@H]2CN(C)C(O)=Nc1cscc1C 328623402 JBQBLEIHQUWJLW-LBPRGKRZSA-N 335.498 4.419 30 50 EIEA CCc1n([C@@H](/C(C)=N/O)c2ccccc2)c(-c2ccccc2)c(C)[n+]1[O-] 5471881 BQCOZPJAWPMGKK-QCBCRBAMSA-N 349.434 4.099 30 50 EIEA CC[C@]1(c2ccc(-c3ccccc3)cc2)O[C@H](OC(C)=O)C=CC1=O 71769379 GTAHYLWVBMXNLQ-LEWJYISDSA-N 336.387 4.004 30 50 EIEA Cc1cc2c(c(C)c1Cl)C(=O)/C(=C/c1ccc([N+](=O)[O-])c(O)c1)O2 299738224 KRTQXXVRQNCQLB-AUWJEWJLSA-N 345.738 4.187 30 50 EIEA CCCCC[C@@](C)(O)/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)O 27639057 UEBXYYKXJUBAJX-ULDSDQABSA-N 348.483 4.446 30 50 EIEA in-vitro CCOC(=O)[C@H]1C(=O)C=C(c2ccsc2)C[C@@H]1c1ccccc1 170623396 QPOUBOSLVZOEQM-SJLPKXTDSA-N 326.417 4.067 30 50 EIEA CCN1C[C@H](c2ccccc2)NC1=NCc1ccc2cc(O)ccc2c1 2325863608 PTIBVNOFVXHWRI-OAQYLSRUSA-N 345.446 4.068 30 50 EIEA COc1ccc(/C(C)=N/OC(=O)c2ccc(Br)cc2)cc1 12343331 JIKXUGIXGBMUTL-WOJGMQOQSA-N 348.196 4.039 30 50 EIEA CCCCCCCCCCCCCC(=O)ON1C(=O)CCC1=O 72400494 NZEDHZOVUDEBGW-UHFFFAOYSA-N 325.449 4.295 30 50 EIEA in-vitro C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@@H]3CC[C@]21C 245219517 POZRVZJJTULAOH-XJQPKEKPSA-N 337.463 4.221 30 50 EIEA CSc1ccc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)cc1 28691 LTYYGQXXOUFRAH-GZTJUZNOSA-N 326.450 4.212 30 50 EIEA CCCCCCCCCC(=O)Nc1c(O)[nH]c2ccccc2c1=O 2273748 VFBBFPLBXGPIJN-UHFFFAOYSA-N 330.428 4.313 30 50 EIEA C/C(=C\c1ccc(Br)cc1)C(=O)c1c(C)cc(C)[nH]c1=O 4953394 KYWGGSAMOHEVOY-PKNBQFBNSA-N 346.224 4.040 30 50 EIEA C=CCS[C@H](C)C(=O)Nc1cc(C)ccc1NC(=O)CCCC 55387445 WCNYTBHKHPRPES-CQSZACIVSA-N 334.485 4.370 30 50 EIEA N#Cc1ccccc1C(=O)N1CCC[C@H](CCc2ccccc2F)C1 71575832 GXKIKSJMANOCSW-MRXNPFEDSA-N 336.410 4.182 30 50 EIEA CC1(C)[C@H]2CC[C@]1(C)C(=O)[C@H]2C(=O)C(F)(F)C(F)(F)C(F)(F)F 100086729 PEWOESYEGLBLNR-OKTBNZSVSA-N 348.258 4.030 30 50 EIEA C#CC(C)(C)n1cnc(-c2ccccc2)c1-c1cn(CC=C)nc1C 199343463 ALJIDJJGDCHDFQ-UHFFFAOYSA-N 330.435 4.276 30 50 EIEA Sc1nnc(-c2ccccc2)n1N=Cc1ccc(Cl)c(Cl)c1 252429495 VMYHYNNUCUUBRZ-UHFFFAOYSA-N 349.246 4.423 30 50 EIEA C[C@]12CC[C@H]3[C@@]4(C)CCC(=O)C=C4CC[C@]3(C)[C@H]1CC[C@H]2C(=O)CO 253476031 OZKHZCRNQRVNGM-KITZHRQZSA-N 344.495 4.086 30 50 EIEA Cc1cnc([C@@H](C)C/N=C(/O)N[C@H]2CCCc3ccc(F)cc32)s1 329999928 VPHVKIANYUQOIL-ZBEGNZNMSA-N 347.459 4.275 30 50 EIEA CC(C)CO[C@H](C)c1noc(CSc2cccc(F)c2C#N)n1 408518343 BPMUIPVDLWEVQJ-LLVKDONJSA-N 335.404 4.106 30 50 EIEA S=c1[nH]nc(-c2ccco2)n1/N=C/c1ccc(Cl)c(Cl)c1 1299796 QTLDBJFEKWAEGM-FRKPEAEDSA-N 339.207 4.390 30 50 EIEA N#Cc1cnc(SCc2ccc(Cl)cc2)nc1C(F)(F)F 1400463 VSZHPTOIFDAPLZ-UHFFFAOYSA-N 329.734 4.313 30 50 EIEA C/C(=N\N)[C@@H]1CC[C@@H]2[C@H]3CCC4=C/C(=N\N)CC[C@]4(C)[C@@H]3CC[C@@]12C 253500279 WVLSVRGWXOQKDI-BPZZCBAESA-N 342.531 4.215 30 50 EIEA COc1cccc(C#N)c1OCC(=O)c1ccc(-c2ccccc2)cc1 43191101 XTORCMMYYNVGII-UHFFFAOYSA-N 343.382 4.496 30 50 EIEA CC1CCN(c2oc([C@@H]3C[C@H]3c3ccc(F)cc3)nc2C#N)CC1 1775977166 WSNRBUYVXGJFEF-JKSUJKDBSA-N 325.387 4.193 30 50 EIEA CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccs1 19772280 DIAOOWNEGNTNMG-ADLMAVQZSA-N 345.464 4.058 30 50 EIEA Cc1ccc(-c2nnc(S)n2N=Cc2cccc(Cl)c2)cc1 252394543 QIURXHBKDGDHIH-UHFFFAOYSA-N 328.828 4.078 30 50 EIEA CCC[C@@H]1c2ccc3ccccc3c2Oc2nc(N)c(C#N)c(N)c21 253470741 CBNBEYAWMCHIIK-CYBMUJFWSA-N 330.391 4.309 30 50 EIEA C#CCCC1(CCC(=O)NC2(Cc3ccc(Cl)cc3)CCC2)N=N1 952883437 ZTWQJTAOGHOIGY-UHFFFAOYSA-N 343.858 4.277 30 50 EIEA CC[C@H](Cc1ccncc1)OC(=O)c1ccc2cc(C#N)ccc2c1 2325749584 IBUQBNCEEUTPKL-HXUWFJFHSA-N 330.387 4.285 30 50 EIEA N#Cc1c(NC(=S)Nc2ccc(F)cc2)sc2c1CCCC2 46159 ADTKPZZATFKLRW-UHFFFAOYSA-N 331.441 4.447 30 50 EIEA Cc1cc(C#N)c(-c2ccccc2C(=O)N(C(C)C)C(C)C)nc1C 215957852 ZZEYZPUBJPYBCK-UHFFFAOYSA-N 335.451 4.496 30 50 EIEA Cc1cscc1/C(O)=N/[C@@H](c1nc(C(C)C)no1)C1CCOCC1 328615712 YVXPHDMXCCNJCX-CQSZACIVSA-N 349.456 4.035 30 50 EIEA CC(C)(C)C(=O)C1=C(O)C(=O)N(c2ccccc2)[C@@H]1c1ccccc1 47169 YILAAQFYBWFNFI-QGZVFWFLSA-N 335.403 4.202 30 50 EIEA CCOc1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1 81584 VEDXZWCOPQITOA-UHFFFAOYSA-N 327.767 4.027 30 50 EIEA C=CCSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1-c1ccccc1 2281375 KTIUNKIMZIYNQD-UHFFFAOYSA-N 338.392 4.121 30 50 EIEA C=CCOc1ccc(CNC23CC4CC(CC(C4)C2)C3)cc1OC 4811195 XEPZTNAMKUAFOZ-UHFFFAOYSA-N 327.468 4.318 30 50 EIEA CC(=O)[C@@]12O[C@]1(C)C[C@@H]1[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 257345588 CBOGURZXXNBKGU-UKAAFSFWSA-N 346.511 4.117 30 50 EIEA N#Cc1cnn2c1N[C@@H](c1ccc(Cl)cc1)C[C@@H]2C(F)(F)F 2766758 SJWMEWOSPZLVKL-VXGBXAGGSA-N 326.709 4.068 30 50 EIEA N#Cc1cccc(NC(=O)c2cc(Br)ccc2Cl)c1 5059975 SPROZVDPBRVHRH-UHFFFAOYSA-N 335.588 4.226 30 50 EIEA CC[C@@]1(c2ccc(-c3ccccc3)cc2)O[C@H](OC(C)=O)C=CC1=O 71769378 GTAHYLWVBMXNLQ-SFTDATJTSA-N 336.387 4.004 30 50 EIEA C=C(C)Cn1c([C@H]2CC(=O)N(c3ccccc3)C2)nc2ccccc21 572341 NDSYDIWHFPPIDC-INIZCTEOSA-N 331.419 4.133 30 50 EIEA COc1cccc(C(=O)/C=C/c2cc(Br)ccc2OC)c1 5073184 HXQWROMIASGFHI-SOFGYWHQSA-N 347.208 4.362 30 50 EIEA O=C(c1ccccc1)c1cc(Cl)ccc1NOC(=O)C(F)(F)F 438398 GEMAORGYKRYTRM-UHFFFAOYSA-N 343.688 4.003 30 50 EIEA C=CC[C@]1(C#N)C(=S)NC(C)=C(C(C)=O)[C@H]1c1ccc(Cl)cc1 6692777 RAACWZDSRFHLJL-SJLPKXTDSA-N 344.867 4.303 30 50 EIEA O=C1CCCC2=C1[C@H](c1ccccc1)[C@H]1C(=O)c3ccccc3C1=N2 95482964 CJFWICNRVVUMQB-AZUAARDMSA-N 327.383 4.093 30 50 EIEA N#CCN(Cc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)C1CC1 352740131 UHUNDALTIGTAEM-UHFFFAOYSA-N 346.409 4.166 30 50 EIEA CC(=O)CSc1nc(C23CC4CC(CC(C4)C2)C3)cc(C)c1C#N 4459511 ACDAIOMIYURTPW-UHFFFAOYSA-N 340.492 4.411 30 50 EIEA N#CCOc1ccc(/C=C2\C=C(c3ccc(Cl)cc3)OC2=O)cc1 4525781 DUYNSXRAHDMHAB-RVDMUPIBSA-N 337.762 4.224 30 50 EIEA Cn1nccc1C(=O)/C=C\c1ccc(COc2cccc(Cl)c2)o1 6827533 OWEJTGZWJMEQLZ-FPLPWBNLSA-N 342.782 4.142 30 50 EIEA CCOC(=O)[C@@H]1C(=O)C=C(c2ccsc2)C[C@@H]1c1ccccc1 170623397 QPOUBOSLVZOEQM-AEFFLSMTSA-N 326.417 4.067 30 50 EIEA CCCCCCCC[C@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)O 64858058 NGTXCORNXNELNU-OUZMKVEGSA-N 338.488 4.382 30 50 EIEA in-vitro O/C(=N/[C@H]1CCCCC12CCCC2)c1cc2c(nc1O)CCCC2 329643721 YXHHQKUJVAUBOG-KRWDZBQOSA-N 328.456 4.474 30 50 EIEA CCc1ccc([C@@H]2CCN(c3c(C#N)cnc4cnccc34)C2)cc1 2325855321 SHLTYYPTSRZFMM-QGZVFWFLSA-N 328.419 4.058 30 50 EIEA O/N=C(/c1ccccc1)c1nc2ccccc2n1Cc1ccccc1 4632175 BNYDGFVNSPOUIW-ATJXCDBQSA-N 327.387 4.311 30 50 EIEA CC(C)(C)c1ccc(N=C(O)[C@H]2CCO[C@@H]2c2cccnc2)c(O)c1 328645432 GKIZUAJWWNBUSG-MAUKXSAKSA-N 340.423 4.451 30 50 EIEA O/C(=N/[C@@H]1C[C@@H]1C1CCCCC1)Nc1nc(C2CCOCC2)cs1 329461703 SUMORCWBVPCTPR-HUUCEWRRSA-N 349.500 4.332 30 50 EIEA N#Cc1nc(-c2cc3ccccc3oc2=O)oc1Nc1ccccc1 2050024729 BEQZFMKUQOJSJG-UHFFFAOYSA-N 329.315 4.063 30 50 EIEA Cc1sc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(C#N)c1C 32140 VSURJZVRZIAMQK-UHFFFAOYSA-N 335.772 4.051 30 50 EIEA CCOc1cccc(C(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)c1 4554795 FOSQTTZDBJNBHI-LBPRGKRZSA-N 340.448 4.396 30 50 EIEA C/C(=N\Nc1cc(-c2ccccc2)nc(C)n1)c1cccc([N+](=O)[O-])c1 4595550 VLGVUTPWDUZTIN-LPYMAVHISA-N 347.378 4.196 30 50 EIEA CCC(=O)Nc1cccc(-c2cc(-c3ccc(C)o3)c(C#N)c(N)n2)c1 71760678 JNOZOFPFNBHTLL-UHFFFAOYSA-N 346.390 4.119 30 50 EIEA O=C(/C=C/c1cc2ccccc2[nH]c1=O)C12CC3CC(CC(C3)C1)C2 170600509 VQVNSVNOFPHFOA-AATRIKPKSA-N 333.431 4.327 30 50 EIEA N#Cc1ccc(-c2nc3cc(Br)ccc3n2C2CC2)o1 463915270 YFEXOXNFDBJZGZ-UHFFFAOYSA-N 328.169 4.265 30 50 EIEA Cc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)cc1 4843296 DHVMMCSPYVDZIK-FUHWJXTLSA-N 349.405 4.138 30 50 EIEA CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO 32840891 QHZLMUACJMDIAE-SFHVURJKSA-N 330.509 4.364 30 50 EIEA endogenous,in-man N#Cc1ccc(Oc2cc(F)c(CN3CCCC3)c(Cl)c2)nc1 67856280 PITUPKHIZLTBKP-UHFFFAOYSA-N 331.778 4.134 30 50 EIEA Cc1oc(-c2ccccc2Cl)nc1COc1cccnc1C#N 67983513 LRMCDFREFVVKRS-UHFFFAOYSA-N 325.755 4.149 30 50 EIEA O=C1/C(=C/c2ccc(O)c([N+](=O)[O-])c2)Oc2c1ccc1ccccc21 1775964875 JSJKUWGUQGTTGU-YVLHZVERSA-N 333.299 4.070 30 50 EIEA COc1ccc(/C=N/Nc2nc3cc(C)ccc3cc2C)cc1OC 4750893 LOIKJRKOQKDFIE-CIAFOILYSA-N 335.407 4.315 30 50 EIEA C=CCSc1ccccc1C(=O)Nc1ccccc1NC(C)=O 6745371 RQDDZHFSDSRVBL-UHFFFAOYSA-N 326.421 4.175 30 50 EIEA Clc1ccc(C=NN2CCN(Cc3ccccc3)CC2)c(Cl)c1 245238230 GWDVJORTNAILEB-UHFFFAOYSA-N 348.277 4.145 30 50 EIEA Sc1nnc(-c2ccc(Cl)cc2)n1N=Cc1ccc(Cl)cc1 245253713 LEHLYTRJOAROHP-UHFFFAOYSA-N 349.246 4.423 30 50 EIEA CCn1c(SCCC#N)nnc1-c1ccc2[nH]c(C)c(C)c2c1 2821484 CSUOHZOOHCBKCY-UHFFFAOYSA-N 325.441 4.069 30 50 EIEA C[C@H]1CCc2c(sc(/N=C/c3cc([N+](=O)[O-])cs3)c2C#N)C1 62024 DTLUXXAFUHHKCY-AYNSVGMASA-N 331.422 4.465 30 50 EIEA CSc1ccc(/C=C/C(=O)c2ccc(N3CCOCC3)cc2)s1 253429087 RYPITXXLDKWHCJ-SOFGYWHQSA-N 345.489 4.203 30 50 EIEA COc1cc(/C=C2\Oc3c(Cl)ccc(Cl)c3C2=O)ccc1O 299738339 XLYZGDCVIFZAOS-QPEQYQDCSA-N 337.158 4.324 30 50 EIEA Cc1cnn(-c2ccc(N=C(O)N3CC4(CCCCC4)C3)cc2F)c1 329590126 SXKGXTYSEOSDLE-UHFFFAOYSA-N 342.418 4.131 30 50 EIEA CCCc1cc(NCc2ccccn2)n2c(nc3ccccc32)c1C#N 352606 HHAMABPQWJFFMA-UHFFFAOYSA-N 341.418 4.319 30 50 EIEA CCN(CC)c1ccc(/C=C/C(=O)c2ccc(NC(C)=O)cc2)cc1 4982491 ONUKCIRBTIOCHE-OVCLIPMQSA-N 336.435 4.387 30 50 EIEA CC(C)Oc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccccc2)c1 5817436 PIHAYKRJVZYIJF-XDHOZWIPSA-N 338.436 4.277 30 50 EIEA C=CCC(=O)N1CC[C@@]2(CCCN(Cc3ccc(C(C)C)cc3)C2)C1 12710509 AVQDWWJDWXOOHA-JOCHJYFZSA-N 340.511 4.201 30 50 EIEA C#CCCC1(CCC(=O)N2CCC(c3ccc(F)cc3C)CC2)N=N1 952883072 WODHJJGWSGTMIH-UHFFFAOYSA-N 341.430 4.196 30 50 EIEA CC(=O)[C@@]12O[C@]1(C)C[C@@H]1[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C 1772491571 DVBAEBPCDUVZPB-MZLYOWLHSA-N 342.479 4.245 30 50 EIEA CO[C@@H]1CCC[C@@H](CC(=O)N[C@H](C#N)c2ccc(C(C)(C)C)cc2)C1 331049015 HEGVRGVUPVZFCT-ATZDWAIDSA-N 342.483 4.260 30 50 EIEA N#Cc1ccc2c(c1)CCCC[C@@H]2NC[C@]1(CO)C[C@@H]1c1ccccc1 353627392 KEALUHNNVPOVHJ-VJBWXMMDSA-N 346.474 4.082 30 50 EIEA C=C(C)COc1ccc(NC(=O)[C@@H](c2ccc(F)cc2)N(C)C)cc1 952961609 GEVIQKRCSILYQA-LJQANCHMSA-N 342.414 4.022 30 50 EIEA N#Cc1ccc(NC(=O)CSc2ccc(Br)cc2)cc1 479738 RVAJGXMUMIAAQD-UHFFFAOYSA-N 347.237 4.052 30 50 EIEA CSc1ccc(C(=O)[C@@H](C#N)c2nc3ccccc3n2C(F)F)o1 171960283 NXXFVAQZRCKNKU-SECBINFHSA-N 347.346 4.236 30 50 EIEA CN(C)/C=C\C(=O)c1ncc(C(F)(F)F)cc1Oc1ccccc1 261494945 WAWCIATVGOPYQH-HJWRWDBZSA-N 336.313 4.151 30 50 EIEA C=C[C@@H]([C@H](Nc1ccccc1)c1cccnc1)n1nnc2ccccc21 5517772 YWOBMXDCYMCZIO-PZJWPPBQSA-N 341.418 4.407 30 50 EIEA C#Cc1cccc(N(C)C(=O)c2cccc(-c3ccccn3)c2C)c1 165801341 MYLYPZXTTDRKGA-UHFFFAOYSA-N 326.399 4.315 30 50 EIEA N#Cc1ccnc(C(=O)N2CC3(CCCCC3)[C@H]2c2ccccc2)c1 333761736 PJSXEYBBIHQONG-LJQANCHMSA-N 331.419 4.101 30 50 EIEA C[C@H]1CCc2c(sc(NC(=O)c3c(F)cccc3F)c2C#N)C1 484210 HVQZFCRCKCXUHD-VIFPVBQESA-N 332.375 4.275 30 50 EIEA N#Cc1c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2n2ccccc12 1402607 FUXCWDATJKRDLZ-UHFFFAOYSA-N 343.342 4.451 30 50 EIEA CCCC(=O)C1=C(N2CCCC2)C[C@@H](C[C@H](C)SCC)CC1=O 287488 MDCRZNOMFMQRMO-LSDHHAIUSA-N 337.529 4.216 30 50 EIEA CC(=O)Nc1ccc2nc(SCc3ccccc3C#N)sc2c1 468255 SDELKODFFARDNG-UHFFFAOYSA-N 339.445 4.419 30 50 EIEA N#CCC[C@H](C#N)CN1CCC(Sc2ccc(Cl)cc2)CC1 134858917 PZFLKUPTCPQRMA-CQSZACIVSA-N 333.888 4.340 30 50 EIEA CCOC(=O)[C@@H]1C(=O)C=C(c2cccc(F)c2)C[C@@H]1c1cccs1 170620013 KFKHXWOPDPTCRT-QAPCUYQASA-N 344.407 4.207 30 50 EIEA CCN(CC)CCCNc1oc(-c2ccc(Cl)cc2)nc1C#N 2370940 FPWLQJAOTVMBAH-UHFFFAOYSA-N 332.835 4.010 30 50 EIEA O=C(C[n+]1cccc2c3ccccc3ccc21)c1ccc([N+](=O)[O-])cc1 2565276 GMBRMJOHHKVUIY-UHFFFAOYSA-N 343.362 4.072 30 50 EIEA CC(C)c1nn(-c2ccccc2)cc1C/N=C(/O)[C@]1(C)CCCOC1 329535712 ZPBIVXDQMRIJOL-HXUWFJFHSA-N 341.455 4.269 30 50 EIEA C=CCOc1ccc(-c2nn3c(CSCCC)nnc3s2)cc1 1775972270 QOUZQYKGHGMMIP-UHFFFAOYSA-N 346.481 4.061 30 50 EIEA C[C@@H](C(=O)N(CC1CC1)c1cc(Cl)ccc1C#N)c1cccnc1 2325739294 JFMIWOKNDXDULM-CYBMUJFWSA-N 339.826 4.153 30 50 EIEA C=C(C)CC[C@@H](C)N1CCC(n2nccc2NC(=O)C(C)(C)C)CC1 12051387 HOIFSOWXSZDJKV-MRXNPFEDSA-N 346.519 4.249 30 50 EIEA O=[N+]([O-])c1ccc(/C=N/c2ccccc2-c2nc3ccccc3[nH]2)o1 106442411 ZKLXFXIKBGIJNS-YBFXNURJSA-N 332.319 4.482 30 50 EIEA O=C1/C(=C/c2ccc(O)c(Br)c2)Sc2ccccc21 195423 CZMMANAKRAVDER-ZSOIEALJSA-N 333.206 4.484 30 50 EIEA CCC/C(=N\OCC)C1=C(O)C[C@@H]([C@H]2CCCSC2)CC1=O 100074472 GGWHBJGBERXSLL-SIXPRSDSSA-N 325.474 4.113 30 50 EIEA in-vitro C[C@@H]1CN(Cc2cn(C)nc2-c2ccc(C#N)cc2)[C@H]1c1ccccc1 245911371 FWXQGKRQZIYEKJ-OPAMFIHVSA-N 342.446 4.152 30 50 EIEA O=C1C=CC(=CN=NC(O)=C2C=CN(Cc3ccccc3)C=C2)C=C1 334157226 BVJUTNGYBIYTCH-UHFFFAOYSA-N 331.375 4.330 30 50 EIEA N#Cc1nc(-c2cccc3ccccc23)oc1NCCCCCC(=O)O 334162140 KNXIEEOUHMINAL-UHFFFAOYSA-N 349.390 4.423 30 50 EIEA OC1(CC#CCN2CCCCCC2)c2ccccc2-c2ccccc21 2269866 AZWAFVIPSIWYBP-UHFFFAOYSA-N 331.459 4.172 30 50 EIEA Cc1cccc(NC(=S)N/N=C/c2ccccc2C(F)(F)F)c1 4231438 ASXYTGSSSXFYND-KEBDBYFISA-N 337.370 4.334 30 50 EIEA N#Cc1cccc(-c2nccn2CCc2nc3cc(Cl)ccc3[nH]2)c1 71754548 DITNRTTTZLFJKC-UHFFFAOYSA-N 347.809 4.194 30 50 EIEA COc1ccc(-c2nc(C#N)c(NCc3ccc(Cl)cc3)o2)cc1 135162 SJRUAVYJSATNDG-UHFFFAOYSA-N 339.782 4.487 30 50 EIEA CCOC(=O)[C@H]1C(=O)C=C(c2ccsc2)C[C@@H]1c1ccsc1 170618109 CNKJAIIDFUIMKZ-GDBMZVCRSA-N 332.446 4.129 30 50 EIEA O/C(=N/Cc1ccc2ccccc2c1)N[C@H]1CCCC12CCOCC2 328704070 KKIFVKBXNYTLDU-IBGZPJMESA-N 338.451 4.193 30 50 EIEA C[C@]12CC[C@H]3[C@@](C)(CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2C(=O)CO 1857533484 OZKHZCRNQRVNGM-ORGZWQDUSA-N 344.495 4.086 30 50 EIEA C=CCN(Cc1ccc(OC)c(OC)c1)C(=S)Nc1ccccc1 528884 AQWIGUPXHHIDNR-UHFFFAOYSA-N 342.464 4.089 30 50 EIEA Cc1ccc(-c2n[nH]c(=S)n2/N=C/c2ccccc2Cl)cc1 1253766 ARSNTVPNZSVQCJ-VCHYOVAHSA-N 328.828 4.452 30 50 EIEA Cc1cccc([C@@H]2C3=C(CCCC3=O)N=C3c4ccccc4C(=O)[C@H]32)c1 19758143 ZXQIBROJZVFLES-CTNGQTDRSA-N 341.410 4.401 30 50 EIEA N#Cc1ccccc1CN1CC[C@@H](c2ccc3ccccc3c2)[C@H](O)C1 67820472 IJQRHXGGKCGBGS-XZOQPEGZSA-N 342.442 4.062 30 50 EIEA Cc1c(N=C(O)[C@@H]2C[C@@]23CCNC3)cccc1C(O)=Nc1ccccc1 328587776 HVVKTRQVUFGEKQ-LAUBAEHRSA-N 349.434 4.219 30 50 EIEA O=C(O/N=C1/CCOc2ccccc21)c1ccc(Cl)c(Cl)c1 5044537 AYQREQLLXRMNMD-RGEXLXHISA-N 336.174 4.337 30 50 EIEA CCOc1cc(C#N)ccc1OCc1ccccc1Br 1059213 GPUIGYYWVLQUDW-UHFFFAOYSA-N 332.197 4.298 30 50 EIEA O=C(O)c1ccccc1/C(=N/O)c1ccc2c(c1)Cc1ccccc1-2 4456776 GKOGMTKQUFEPMJ-LSDHQDQOSA-N 329.355 4.183 30 50 EIEA C=C(C)[C@H]1CC=C(CN2CCN(c3ccc(C(C)=O)cc3)CC2)CC1 4980628 RTQLAEOHRBJJQB-FQEVSTJZSA-N 338.495 4.314 30 50 EIEA CCCCCc1nnc(/N=C(\O)C(=O)c2c[nH]c3ccccc23)s1 17042943 JUFJPNGETXBSRG-UHFFFAOYSA-N 342.424 4.223 30 50 EIEA C=CCOc1ccc(Br)cc1C(=S)N1CCCCC1 2866381 DULWQQYMQQALDV-UHFFFAOYSA-N 340.286 4.175 30 50 EIEA CC(/C=N/n1c(S)nnc1-c1cccc(C)c1)=C\c1ccccc1 5981730 DJHVQEMCITVASR-JPGHCFAASA-N 334.448 4.480 30 50 EIEA CCc1noc(C)c1C(=O)Nc1sc2c(c1C#N)CC[C@@H](CC)C2 13327313 IYSZCEUKKNFBGO-LLVKDONJSA-N 343.452 4.246 30 50 EIEA CC1(C)OB(c2cccc(Oc3ccc(Cl)cc3)c2)OC1(C)C 219717558 JSMPNXZNOULERF-UHFFFAOYSA-N 330.620 4.432 30 50 EIEA C/C(=N/NS(=O)(=O)c1ccc(C(C)(C)C)cc1)C1CCCCC1 17070782 AIFDSDLAKXAAPU-RGEXLXHISA-N 336.501 4.219 30 50 EIEA Sc1nnc(-c2ccc(Cl)cc2Cl)n1N=Cc1ccco1 239235939 XAILHIOUPNNCFU-UHFFFAOYSA-N 339.207 4.016 30 50 EIEA C[C@H]1SCCN(CCCC2(C#N)CCOCC2)[C@H]1c1ccccc1 282086356 UWKOSPQMEPJQNK-IEBWSBKVSA-N 344.524 4.266 30 50 EIEA N#Cc1c(-c2cccc(Cl)c2)c(C#N)c2nc3ccccc3n2c1N 69224 YGCFYIOXCWCLEY-UHFFFAOYSA-N 343.777 4.133 30 50 EIEA C=CCn1c(=S)[nH]c2sc3c(c2c1=O)CC[C@@H](C(C)(C)C)C3 3899590 ACXZLTAPXZPLMQ-SNVBAGLBSA-N 334.510 4.458 30 50 EIEA Cc1ccc(/C=N/n2c(S)nnc2-c2cccc(Cl)c2)s1 5969500 NMFLBRISJSUGJU-LZYBPNLTSA-N 334.857 4.139 30 50 EIEA C#CCCC1(CCC(=O)N2C[C@H](c3ccccc3)C3(CCC3)C2)N=N1 952879346 DHWZIGZVMOOKAL-GOSISDBHSA-N 335.451 4.138 30 50 EIEA CC(C)c1cc(C(=O)Nc2cccc(F)c2C#N)nn1-c1ccccc1 121533756 QPGPSXIJDGVJLC-UHFFFAOYSA-N 348.381 4.259 30 50 EIEA CC1(C)C[C@@]2(C[C@@H]2/C(O)=N/CC[C@@H]2CCCO2)c2ccccc2O1 328605062 MDTUAWUBMFVVMY-NBQZKYEYSA-N 329.440 4.031 30 50 EIEA C[C@@H](O)c1ccc(-c2ccc(C(=O)N3CCC(C)(C#N)CC3)cc2)cc1 426518165 BONHINVFFBOFAF-MRXNPFEDSA-N 348.446 4.173 30 50 EIEA C=CCOC(=O)c1[nH]c2c(c1C)C(=O)C[C@@H](c1ccc(Cl)cc1)C2 2469582 DBLPQZXLZRPLNV-ZDUSSCGKSA-N 343.810 4.232 30 50 EIEA C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]21C=CC(=O)O1 257355559 BGUOVGQHDRRBST-GOLQWDRCSA-N 340.463 4.370 30 50 EIEA CC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 1772491736 DJPZSBANTAQNFN-LPYKTLRWSA-N 330.468 4.450 30 50 EIEA O=C(/C=C/c1cccnc1)c1ccc(C(=O)/C=C/c2cccnc2)cc1 4948420 IOESTAVFGVAMRH-YDWXAUTNSA-N 340.382 4.269 30 50 EIEA CC1(C)OB([C@@H]2CCCC[C@H]2B2OC(C)(C)C(C)(C)O2)OC1(C)C 169936060 SFKOPBKHPOIHAU-ZIAGYGMSSA-N 336.090 4.485 30 50 EIEA in-vitro Cc1cc(B2OC(C)(C)C(C)(C)O2)cc(C)c1OCc1ccccc1 170008901 OYZFBHUJAVTFEF-UHFFFAOYSA-N 338.256 4.182 30 50 EIEA C#CCCC1(CCC(=O)N2C[C@H](c3ccccc3)[C@@H]3CCC[C@H]32)N=N1 952880920 KMOQAPXAHDLUNR-IPMKNSEASA-N 335.451 4.137 30 50 EIEA C/C(=N\Nc1nnc(Cl)c2ccccc12)c1cccc([N+](=O)[O-])c1 4837260 VCJYMQDGBKKKPK-VCHYOVAHSA-N 341.758 4.028 30 50 EIEA C/C(=N\N1CCN(Cc2ccc(Cl)cc2)CC1)c1ccc(F)cc1 19799775 RXUJMBIGYUEQJD-PXLXIMEGSA-N 345.849 4.021 30 50 EIEA C=CCc1cccc(C(C)C)c1NC(=O)N1CC[C@H]2CCN(C)C[C@H]21 276359308 AEAQFEJOWLZYSA-VQIMIIECSA-N 341.499 4.096 30 50 EIEA C#CCCC1(CCC(=O)N2CCCC[C@H]2Cc2ccc(F)cc2)N=N1 952879735 GYTZQUQFQYVRHF-SFHVURJKSA-N 341.430 4.105 30 50 EIEA CC[C@H](Sc1nc2ccccc2s1)C(=O)ONc1cc(C)on1 860003 KSKPLUDIVIIFPF-NSHDSACASA-N 349.437 4.034 30 50 EIEA C=CCn1c(SCc2ccc(Cl)cc2)nnc1-c1ccccn1 6729502 RQNHJOBRPZICQG-UHFFFAOYSA-N 342.855 4.472 30 50 EIEA CN(Cc1ccccc1OC(F)(F)F)c1nc(Cl)c(C#N)s1 225650343 FVWCTECFQQPKBJ-UHFFFAOYSA-N 347.749 4.203 30 50 EIEA CC(C)(C)[C@H]1CN(C(=O)c2ccccc2C#N)C[C@@H](c2ccccc2)O1 1529151645 KYJNUPIAQIJVSC-VQTJNVASSA-N 348.446 4.187 30 50 EIEA C=C1C[C@H]2[C@@H]3CC[C@@](O)(C(C)=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12 2106127 JKPFAFOFFYRBDB-KJYHQLEASA-N 342.479 4.005 30 50 EIEA biogenic CCCSC1=N/C(=C\c2ccc(Cl)c([N+](=O)[O-])c2)C(=O)S1 4907437 GLKBVUZUERNNMQ-POHAHGRESA-N 342.829 4.362 30 50 EIEA Cc1ccc(C)c(-c2csc(NC(=O)c3cc(C)on3)c2C#N)c1 13328638 HAMOUHAQMATSOT-UHFFFAOYSA-N 337.404 4.452 30 50 EIEA N#Cc1ccccc1CSCCN[C@@H]1C[C@H]2C[C@H]1[C@H]1CCC[C@H]12 247658158 QLXPCCYLOVIFTH-JAZQRGJZSA-N 326.509 4.206 30 50 EIEA Cc1ccccc1[C@H]1CC(=O)NC2=C1C(=O)C[C@H](c1ccc(F)cc1)C2 4914618 YBQTUUQRSYFIFD-CRAIPNDOSA-N 349.405 4.138 30 50 EIEA C=CCSc1ccccc1C(=O)Nc1ccc(NC(C)=O)cc1 9667400 GAXSTINQGDURJT-UHFFFAOYSA-N 326.421 4.175 30 50 EIEA Clc1cccc(Cl)c1/C=N\N1CCN(c2ccccc2)CC1 15685194 BKWAWXYJIOMNMF-MOSHPQCFSA-N 334.250 4.150 30 50 EIEA Fc1cccc(/C=N/N2CCN(Cc3cccc4ccccc34)CC2)c1 19849127 YRWYPYMTJDCMDF-LFVJCYFKSA-N 347.437 4.131 30 50 EIEA C#CCn1cnc(-c2ccccc2)c1-c1cccc(Cn2cccn2)c1 65383171 IRVAIVJKROUPMC-UHFFFAOYSA-N 338.414 4.095 30 50 EIEA O=C1C=C(NCCc2c[nH]c3ccccc23)C[C@H](c2ccccc2)C1 100657691 JVZDIYKOFUCDTQ-SFHVURJKSA-N 330.431 4.331 30 50 EIEA O=C(/C=C/N1CCCc2ccccc21)/C=C/N1CCCc2ccccc21 460233 HJIGFXRPYGSLHX-HBKJEHTGSA-N 344.458 4.489 30 50 EIEA CCCCC[C@@](C)(O)/C=C/[C@H]1C=CC(=O)[C@H]1C/C=C\CCCC(=O)O 27639064 UEBXYYKXJUBAJX-RBXXKYSDSA-N 348.483 4.446 30 50 EIEA in-vitro CC(=O)[C@@]12O[C@]1(C)C[C@H]1[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 118919426 CBOGURZXXNBKGU-QKQOLSNCSA-N 346.511 4.117 30 50 EIEA C#C[C@]1(OC(C)=O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]21C 253531243 IMONTRJLAWHYGT-OGDHSWOFSA-N 340.463 4.063 30 50 EIEA CC[C@@H]1c2ccccc2CCN1c1nc(C(F)(F)F)ccc1C#N 301292453 NYYZIEQVFTUHEO-OAHLLOKOSA-N 331.341 4.486 30 50 EIEA Cc1ccc([C@H](/N=C(/O)[C@H]2Cc3ccccc3O2)c2ccccn2)cc1 328586531 OABPVCCGGUBRCT-RTWAWAEBSA-N 344.414 4.440 30 50 EIEA C[C@H]1CCC[C@](C#N)(NC(=O)c2ccc(C(F)(F)F)c(F)c2)C1 438932961 DIDWWQAHTUXQKE-BONVTDFDSA-N 328.309 4.047 30 50 EIEA COc1ccc(Cl)cc1C(=O)/C=C/c1ccc2c(c1)OCCO2 5917937 XSSRVUNPQCDMQS-GORDUTHDSA-N 330.767 4.016 30 50 EIEA COc1cc(/C=N/O)cc(Cl)c1OCc1ccccc1Cl 16195805 NPFXBGCUFFJRPK-QGMBQPNBSA-N 326.179 4.389 30 50 EIEA N#Cc1ccccc1CSCCN[C@@H]1C[C@H]2C[C@H]1[C@H]1CCC[C@@H]12 168171178 QLXPCCYLOVIFTH-SWBPCFCJSA-N 326.509 4.206 30 50 EIEA CCOC(=O)[C@H]1C(=O)C=C(c2ccsc2)C[C@H]1c1cccc(C)c1 170615351 AVQOWIWIYUYZPH-PKOBYXMFSA-N 340.444 4.376 30 50 EIEA C=CC[C@@H](C(=O)N1CCC(c2nccs2)CC1)c1ccccc1 241926488 UGOWOBHVUPCNDN-QGZVFWFLSA-N 326.465 4.209 30 50 EIEA N#Cc1sc2nc(-c3cccs3)cc(C(F)(F)F)c2c1N 49758 IIZMCYUXZYKWKG-UHFFFAOYSA-N 325.340 4.497 30 50 EIEA Cc1cccc(C)c1OCC(=O)Nc1sc2c(c1C#N)CCCC2 227161 ILQGQEQVFCWSIE-UHFFFAOYSA-N 340.448 4.133 30 50 EIEA Cc1ccccc1/C=N/n1c(S)nnc1-c1ccccc1Cl 5981882 TZHUZRSSLOATDH-VCHYOVAHSA-N 328.828 4.078 30 50 EIEA N#Cc1c(NC(=O)CSc2ccccn2)sc2c1CCCCC2 6714766 HTOQQAKPXSUYGC-UHFFFAOYSA-N 343.477 4.014 30 50 EIEA COc1ccc([C@H]2CC(=O)C=C(Nc3ccccc3C)C2)cc1OC 8416064 XOLHBINFUXPTQO-MRXNPFEDSA-N 337.419 4.455 30 50 EIEA CC(C)(C)OC(=O)N1[C@H]2C=C(B3OC(C)(C)C(C)(C)O3)C[C@H]1CCC2 203655130 RSGQFHBJPKBGTP-HUUCEWRRSA-N 349.280 4.106 30 50 EIEA C#CCCC1(CCC(=O)Nc2ccc(N3CCC(C)CC3)cc2)N=N1 888096264 QGYBLRNHVYIEHW-UHFFFAOYSA-N 338.455 4.217 30 50 EIEA CC1CCN(c2ccccc2NC(=O)c2ccc(C#N)cc2F)CC1 558405 XOEAEYODFJNGGZ-UHFFFAOYSA-N 337.398 4.186 30 50 EIEA O=C(C[n+]1ccc(-c2ccc3ccccc3c2)nc1)c1cccs1 2529444 OHZWLROGGOCRKL-UHFFFAOYSA-N 331.420 4.134 30 50 EIEA CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)CC#N 6047216 YIGUWNIVIKQCQG-UHFFFAOYSA-N 348.811 4.097 30 50 EIEA C=C(C)COc1ccccc1C(=O)N(CC)[C@H]1CCOC(C)(C)C1 55054734 JPAMFBXXHRDIHH-INIZCTEOSA-N 331.456 4.061 30 50 EIEA N#C[C@@H](C(=O)c1coc(C2CC2)n1)c1nc2cc(Cl)ccc2s1 170617272 RHLBJLSEIIEXKC-JTQLQIEISA-N 343.795 4.305 30 50 EIEA N#Cc1ccccc1CSCCN[C@@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@H]21 247658163 QLXPCCYLOVIFTH-LTFPLMDUSA-N 326.509 4.206 30 50 EIEA CC(=O)[C@@]12O[C@]1(C)C[C@@H]1[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 257345590 CBOGURZXXNBKGU-YWYDXDOESA-N 346.511 4.117 30 50 EIEA N#CC1(c2nnc(-c3ccc(COc4ccccc4)o3)o2)CCCC1 1324112202 NSUWJRGRHGWAAR-UHFFFAOYSA-N 335.363 4.244 30 50 EIEA COc1cc(C#N)c(NC(=S)Nc2cc(C)cc(C)c2)cc1OC 1394204 DXHPNIUXEYPZEG-UHFFFAOYSA-N 341.436 4.001 30 50 EIEA C=CCN(Cc1nc(-c2ccc(C)cc2)no1)C(=O)c1cccc(C)c1 7720178 QYZSNSSCRFEMKO-UHFFFAOYSA-N 347.418 4.182 30 50 EIEA N#C[C@@H]1CCCN(C(=O)Nc2cccc(OCc3ccccc3)c2)C1 95507048 MZOLNUDAXRRPSE-KRWDZBQOSA-N 335.407 4.033 30 50 EIEA CC(C)(C)OC(=O)N1CCC[C@](C=O)(Cc2ccc(Cl)cc2)C1 12336541 UONHSCPAZDKZHV-SFHVURJKSA-N 337.847 4.099 30 50 EIEA C[C@@H]1C/C(=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C2=C1CCCC2 43762016 JQOSUABFPRPIET-FGDDNGJNSA-N 330.344 4.181 30 50 EIEA COC(=O)[C@@H]1CC[C@@H]2[C@H]3C(=O)C=C4C=CCC[C@@]4(C)[C@@H]3CC[C@]12C 257346517 NYAVTQHXZMLSRY-PJPRDRFHSA-N 328.452 4.084 30 50 EIEA C#Cc1cccc(C(=O)N2CC(Cc3ccccc3C(F)(F)F)C2)c1 2325822866 SHOIQNWNROFEHS-UHFFFAOYSA-N 343.348 4.001 30 50 EIEA CCCCC(=O)Nc1ccc(NC(=O)c2ccc(C#N)cc2)cc1C 952869768 OBEKBUFRPKPXSA-UHFFFAOYSA-N 335.407 4.248 30 50 EIEA O=C(NCC1CC(C(F)F)C1)c1cc(F)c(C(F)(F)F)cc1F 2325782990 RHSPXPSCXPIYAT-UHFFFAOYSA-N 343.242 4.005 30 50 EIEA CCOC(=O)c1ccc(/N=C/c2cc(Br)ccc2O)cc1 100538 DCSDSJNZJDYEPJ-VCHYOVAHSA-N 348.196 4.082 30 50 EIEA COc1cc(C#N)cc(Br)c1OCc1ccc(C)cc1 4821474 VQNNMDWQIFAHTK-UHFFFAOYSA-N 332.197 4.217 30 50 EIEA C=CCn1c(SCc2ccccc2)nc2sc(CC)cc2c1=O 279940 ONRTZWUVSVJWFI-UHFFFAOYSA-N 342.489 4.499 30 50 EIEA N#Cc1ccccc1NC(=O)Nc1cccc(CCc2ccccn2)c1 1431662 JATUSXAPIXIQOS-UHFFFAOYSA-N 342.402 4.382 30 50 EIEA C=CCOc1ccc(/C=C2\SC(=O)N(CC=C)C2=O)cc1Cl 2813014 ZOGYRIPQUPBAAQ-UVTDQMKNSA-N 335.812 4.127 30 50 EIEA COc1ccc(/C=N/c2ccc(I)cc2)cc1 580642 KYXOANCXPAQAGL-MHWRWJLKSA-N 337.160 4.050 30 50 EIEA O=C(/C=C/c1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1 5128178 YFLUWJRKMBXCSC-XCVCLJGOSA-N 332.153 4.253 30 50 EIEA CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 5763835 FRQMUZJSZHZSGN-HBNHAYAOSA-N 344.495 4.084 30 50 EIEA biogenic,world N#Cc1cc2c(nc1SCc1ccc([N+](=O)[O-])cc1)CCCCC2 103134 SSCMJJUYBQGICG-UHFFFAOYSA-N 339.420 4.423 30 50 EIEA C[C@H]1C[C@H](C)CN(c2oc(COc3ccccc3Cl)nc2C#N)C1 618878 WYRLOBUVSHWFSW-STQMWFEESA-N 345.830 4.261 30 50 EIEA CC(=O)Nc1cccc(C(=O)/C=C/c2ccc(Br)cc2)c1 4823204 OJXJHDASOHFTDX-JXMROGBWSA-N 344.208 4.304 30 50 EIEA CC(C)Cc1cc(-c2cccc(Br)c2)c(C#N)c(N)n1 19300148 RUUAFTSVIVAYQR-UHFFFAOYSA-N 330.229 4.163 30 50 EIEA O=c1[nH]c(Cl)c(C=NN(Cc2ccccc2)c2ccccc2)s1 238937243 UQPMFCXGMKBVPL-UHFFFAOYSA-N 343.839 4.131 30 50 EIEA O=[S@@]1ON(c2ccccc2)[C@H](c2ccccc2)N1c1ccccc1 230141837 XCPJXMDAPAUDOS-YADARESESA-N 336.416 4.222 30 50 EIEA COc1ccc(/C=C2\Oc3c(Cl)ccc(Cl)c3C2=O)cc1O 299738187 HUJNOMDGDIRFMQ-QPEQYQDCSA-N 337.158 4.324 30 50 EIEA CC(C)Cn1ncc(N/C(O)=N/Cc2ccccc2F)c1C(F)F 330033099 WIXIJPDQPTUHFJ-UHFFFAOYSA-N 340.349 4.142 30 50 EIEA COc1ccc(-c2nc(-c3ccccc3)nc(OC(C)C)c2C#N)cc1 3041128 OADFLHSATJSKNZ-UHFFFAOYSA-N 345.402 4.478 30 50 EIEA Cc1cc(C(F)F)oc1C(=O)NC(C)(C)Cc1ccc(C#N)cc1 928697729 VNRKIHZDJVTVPW-UHFFFAOYSA-N 332.350 4.148 30 50 EIEA COc1ccc([C@H]2CC(=O)C=C(Nc3ccc([N+](=O)[O-])cc3)C2)cc1 4741412 FWLNTIXIXWTFFC-CQSZACIVSA-N 338.363 4.046 30 50 EIEA CCCCC[C@H](O)C/C=C1/C(=O)C=C[C@@H]1C/C=C\CCCC(=O)O 4096983 TUXFWOHFPFBNEJ-GJGHEGAFSA-N 334.456 4.200 30 50 EIEA endogenous,in-man CCOC(=O)[C@H]1C(=O)C=C(c2ccsc2)C[C@@H]1c1cccc(C)c1 170615354 AVQOWIWIYUYZPH-IEBWSBKVSA-N 340.444 4.376 30 50 EIEA CC(=O)N1C[C@@H](CCC(O)=Nc2cccc(O)c2F)c2ccccc21 328587868 CXMZVVAZWPVILS-CYBMUJFWSA-N 342.370 4.050 30 50 EIEA N#Cc1ccccc1CN1CCCC[C@@H]1c1nc2ccc(F)cc2[nH]1 72166588 XKYBQAYYCSLYRF-LJQANCHMSA-N 334.398 4.301 30 50 EIEA CCc1ccc(CCC(=O)Nc2sc3c(c2C#N)CCCC3)o1 542678 AGTWSHZONMYYPJ-UHFFFAOYSA-N 328.437 4.225 30 50 EIEA Cc1cc(C(F)(F)F)c(C#N)c(=O)n1-c1ccc(Cl)cc1Cl 1388781 QMWUOGLRECBBOX-UHFFFAOYSA-N 347.123 4.343 30 50 EIEA CC(C)c1ccc(/C=N/Nc2nnc3c(n2)[nH]c2ccccc23)cc1 4611295 CUKHTEIWGNBXAX-RGVLZGJSSA-N 330.395 4.076 30 50 EIEA CC[C@@H](C)Oc1ccccc1[C@@H]1CC(=O)NC2=C1C(=O)CC(C)(C)C2 4916418 OCIYDOVPQKMEKK-HIFRSBDPSA-N 341.451 4.111 30 50 EIEA Cc1ccc(S(=O)(=O)/N=C\c2ccc(-c3ccccc3)cc2)cc1 213835387 NQZFCKWBUVUNBL-QNGOZBTKSA-N 335.428 4.470 30 50 EIEA N#Cc1c(Cl)nc(Cl)nc1-c1ccc(Br)cc1 257197966 OUNJAYRBQPYFDW-UHFFFAOYSA-N 328.984 4.085 30 50 EIEA N#Cc1cnn2c1N[C@H](c1ccc(Cl)s1)C[C@H]2C(F)(F)F 2752148 BHCQXQHFDSPOJU-CBAPKCEASA-N 332.738 4.130 30 50 EIEA N#Cc1c(NC(=O)c2cc3c(s2)CCCC3)sc2c1CCC2 4750285 PXCOFUWPMZZUPM-UHFFFAOYSA-N 328.462 4.301 30 50 EIEA CCCCCCCOc1cccc(CNc2nnc(C(C)(C)O)o2)c1 170607186 DGHBYUZQCVHKCR-UHFFFAOYSA-N 347.459 4.258 30 50 EIEA Cc1ccccc1[C@@H](NC(=O)N1CCC(C#N)CC1)c1cccs1 826697625 YPZBNVLWOHVKDL-GOSISDBHSA-N 339.464 4.091 30 50 EIEA C(/C=N/Nc1cccc2cccnc12)=N\Nc1cccc2cccnc12 1951178 ZCXCUMOCPHMQDX-RNIAWFEPSA-N 340.390 4.279 30 50 EIEA COc1cc(/C=C/C(=O)c2ccc(Cl)cc2)cc(OC)c1OC 4252530 IQAPXEUYWKSSTF-RUDMXATFSA-N 332.783 4.262 30 50 EIEA CC1(C)CC(=O)C2=C(C1)NC(=O)C[C@H]2c1cccc(Cl)c1Cl 4488847 DGBYZCFHSTVHAT-JTQLQIEISA-N 338.234 4.240 30 50 EIEA N#Cc1c(C(F)(F)F)cc(-c2ccc(C(F)(F)F)cc2)nc1O 67801406 ABDMCGMIKUFXKS-UHFFFAOYSA-N 332.203 4.363 30 50 EIEA N#Cc1ccc(-c2cccnc2)nc1SCCOc1ccccc1 13282895 ZSGZKCLRILCFFK-UHFFFAOYSA-N 333.416 4.186 30 50 EIEA CCc1noc(C)c1C(=O)Nc1sc2c(c1C#N)CC[C@H](CC)C2 13327315 IYSZCEUKKNFBGO-NSHDSACASA-N 343.452 4.246 30 50 EIEA C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)CC#N 1857613421 INRPBWOOOGNJSE-BCRJPVCJSA-N 327.468 4.163 30 50 EIEA N#CCCN(CCC#N)C(=O)[C@H](Sc1ccccc1)c1ccccc1 2858242 WPQNJFDGIPCTGD-LJQANCHMSA-N 349.459 4.176 30 50 EIEA N#CCSc1sc(C#N)c(NC(=O)C2CC2)c1-c1ccccc1 4014214 HYWXJPIEFHSGNB-UHFFFAOYSA-N 339.445 4.251 30 50 EIEA C[C@H]1CC(=O)C2=C(C1)Nc1nc3ccccc3n1[C@H]2c1cccs1 9110007 KLSRWGIIRHEFOO-ZMZPIMSZSA-N 335.432 4.366 30 50 EIEA Cc1ccc([C@H](CNc2oc(-c3ccccc3)nc2C#N)N(C)C)cc1 28251196 JTNPQRSLBFIIHI-IBGZPJMESA-N 346.434 4.237 30 50 EIEA C[C@@H]1SCCN(CCCC2(C#N)CCOCC2)[C@H]1c1ccccc1 282086365 UWKOSPQMEPJQNK-PKOBYXMFSA-N 344.524 4.266 30 50 EIEA N#Cc1ccc(NCc2ccccc2COCc2ccccc2)cn1 301548085 XJJSTWZYJOOBAT-UHFFFAOYSA-N 329.403 4.282 30 50 EIEA O/C(=N/[C@@H]1CCCc2occc21)N1CCCn2c(cc3ccccc32)C1 329240109 MKYZBRZMFPXWMI-GOSISDBHSA-N 349.434 4.432 30 50 EIEA Cc1c(C#N)c2ncnc(NCc3ccccc3)c2n1-c1ccccc1 435546 JOWBAXKCGUHWNK-UHFFFAOYSA-N 339.402 4.213 30 50 EIEA O=C1c2cc(C#Cc3ccccc3)ccc2-c2ccc([N+](=O)[O-])cc21 5601019 FVGUAPYKWCKCAI-UHFFFAOYSA-N 325.323 4.206 30 50 EIEA N#Cc1c([C@@H]2CCOC2)cc(-c2ccc(Cl)cc2Cl)nc1N 71759511 OWPBAZUERWZKTA-SECBINFHSA-N 334.206 4.013 30 50 EIEA Clc1cccc(C=NN2CCN(Cc3ccccc3)CC2)c1Cl 239173978 PAQIRZCACKYGCA-UHFFFAOYSA-N 348.277 4.145 30 50 EIEA O/C(=N/[C@@H]1CCOc2c(Cl)cccc21)c1cccnc1C1CC1 329652707 LFANBHUYKNSXFU-OAHLLOKOSA-N 328.799 4.441 30 50 EIEA N#Cc1ccccc1NC(=O)c1ccc(OCc2ccccc2)cc1 309334 IFJLDGVORUYGFN-UHFFFAOYSA-N 328.371 4.390 30 50 EIEA CCOc1ccc(-c2nc(C#N)c(N3C[C@@H](C)C[C@@H](C)C3)o2)cc1 467520 DHWLJSXMQGNKPK-OKILXGFUSA-N 325.412 4.094 30 50 EIEA COc1cc(OC)c(C(=O)/C=C/c2ccccc2Cl)c(OC)c1 4100775 VALXXUGYOUKCIH-CMDGGOBGSA-N 332.783 4.262 30 50 EIEA biogenic,in-vitro COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N=C3)c(OC)c1 18244396 HQFCPBBJQDMCPE-CYBMUJFWSA-N 348.402 4.232 30 50 EIEA Fc1ccccc1COc1cccc(/C=N/OCc2cccnc2)c1 2325749940 DNWQZROYIUKNTG-YDZHTSKRSA-N 336.366 4.350 30 50 EIEA Sc1nnc(-c2ccccc2)n1N=C/C(Cl)=C/c1ccccc1 252429309 BIEJAKWDCJWBGS-TWERBRQASA-N 340.839 4.348 30 50 EIEA C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12 1772820331 HXMMJGIMTCOROX-VSYCXXKISA-N 330.424 4.039 30 50 EIEA Cc1nnc(C)n1/N=C/c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 228484 LKSDFDVVUMOJFJ-RGVLZGJSSA-N 328.460 4.078 30 50 EIEA COc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccccc2Cl)c1 6007359 JHZWYZHOGQQOFW-VCHYOVAHSA-N 344.827 4.152 30 50 EIEA C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)CC#N 118917744 INRPBWOOOGNJSE-CEGNMAFCSA-N 327.468 4.163 30 50 EIEA Cc1cc(Oc2ccc(C#N)cc2)ccc1NC(=O)N[C@@H](C)CC#N 158375708 YKXFHWGXKGWBGV-AWEZNQCLSA-N 334.379 4.083 30 50 EIEA C[C@@H](NC(=O)c1ccc2ccc(Cl)cc2n1)c1ccc(C#N)cc1 225461882 ZTMVYKYENATIGP-GFCCVEGCSA-N 335.794 4.251 30 50 EIEA N#C[C@H](c1ccc([N+](=O)[O-])cc1)c1ncc(C(F)(F)F)cc1Cl 168581 QKHYZVNJBQELIN-LLVKDONJSA-N 341.676 4.317 30 50 EIEA N#Cc1c(NCC2(c3ccc(Cl)cc3Cl)CCC2)cc[nH]c1=N 2325861173 HWQHIOCIODFNKT-UHFFFAOYSA-N 347.249 4.206 30 50 EIEA Fc1ccc(-c2nnc(S)n2/N=C/c2cccc3ccccc23)cc1 6140458 JLKQCHMLOOVUOF-CIAFOILYSA-N 348.406 4.408 30 50 EIEA O=[N+]([O-])c1cc(Cl)c(C(F)(F)F)cc1/N=C(\O)C(F)(F)F 8729903 HJUKMKSJPNUVPB-UHFFFAOYSA-N 336.575 4.417 30 50 EIEA CC(C)(C)c1ccc(-c2nnc(S)n2N=Cc2ccccc2)cc1 239121252 JOHXBBCEIMGGIP-UHFFFAOYSA-N 336.464 4.414 30 50 EIEA N#C[C@@]1(c2nc(-c3ccsc3C(F)(F)F)no2)C[C@@H]2C[C@@H]2C1 2325777086 CBLKJVHELBBDID-BWPRHRIFSA-N 325.315 4.008 30 50 EIEA Cc1cc(-c2ccccc2C(=O)N(C(C)C)C(C)C)nc(C)c1C#N 216343737 FDJXGXBOYMPHLW-UHFFFAOYSA-N 335.451 4.496 30 50 EIEA CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCc1ccco1 135308 NNDZQTROGIOFNM-UHFFFAOYSA-N 330.391 4.435 30 50 EIEA C=CCSC1=N/C(=C\c2ccc(Cl)c([N+](=O)[O-])c2)C(=O)S1 4845388 RBPDVATUUPXHEW-POHAHGRESA-N 340.813 4.138 30 50 EIEA C=CCN(Cc1nc(-c2ccc(C)cc2)no1)C(=O)Nc1ccccc1 6697278 RGUWTGMFYVBYQF-UHFFFAOYSA-N 348.406 4.265 30 50 EIEA C[C@@H]1CC(=O)C2=C(C1)Nc1nc3ccccc3n1[C@@H]2c1cccs1 9108969 KLSRWGIIRHEFOO-BBATYDOGSA-N 335.432 4.366 30 50 EIEA CC(C)c1ccc(N[C@H]2CCCN(C(=O)C#Cc3ccccc3)C2)cc1 12307477 DRSXZNQHFQOBNN-QFIPXVFZSA-N 346.474 4.265 30 50 EIEA OC(=Nc1ccsc1Cl)N1CCC(Cc2cccnc2)CC1 328588453 PMWBNDAVMNAYFD-UHFFFAOYSA-N 335.860 4.297 30 50 EIEA CCCCCCCCCCCCS(=O)(=O)CCC(=O)OCC 100693531 DPGCFUVOGVBATH-UHFFFAOYSA-N 334.522 4.275 30 50 EIEA COc1cccc(Nc2nnc(S[C@H]3CC[C@H](C#N)C3)s2)c1 253428884 LOUGKXLLRDJHMP-GWCFXTLKSA-N 332.454 4.075 30 50 EIEA N#Cc1ccc2c(c1)CCCC[C@@H]2NC[C@]1(CO)C[C@H]1c1ccccc1 353627389 KEALUHNNVPOVHJ-VABKMULXSA-N 346.474 4.082 30 50 EIEA COc1ccc([C@H]2CC(=O)C=C(Nc3cc(Cl)ccc3O)C2)cc1 17029054 PGOYVGRPVNBELQ-CYBMUJFWSA-N 343.810 4.497 30 50 EIEA Cc1ccc(CN2CCN(/N=C/c3ccc(C(C)C)cc3)CC2)cc1 20189205 JKZXKMLIFLCOIJ-XQNSMLJCSA-N 335.495 4.270 30 50 EIEA C[C@H]1CC(C)(C)C[C@@](CO)(NCc2cccc(OCCCC#N)c2)C1 237681117 NXBLESLZCZSXQY-UWJYYQICSA-N 344.499 4.036 30 50 EIEA O=C(Nc1ccc(F)cc1)c1ccc(C#CC2(O)CCCCC2)cc1 229576 MYPFIUXQKLFXNU-UHFFFAOYSA-N 337.394 4.125 30 50 EIEA CCN(CC)CCC[C@](C#N)(c1ccc(OC)c(OC)c1)C(C)C 6636716 YJCYPUWZQNSDMZ-HXUWFJFHSA-N 332.488 4.243 30 50 EIEA C=CCOc1cccc(CN(CC)C(=O)c2ccc(C(C)=O)cc2)c1 55131877 CLXVVZDKNDBSJD-UHFFFAOYSA-N 337.419 4.116 30 50 EIEA N#Cc1c(-c2ccc([C@H]3CCCCO3)o2)cc(-c2ccco2)nc1N 67834437 QYACYNOGJJFGMU-QGZVFWFLSA-N 335.363 4.297 30 50 EIEA C[C@H](C(=O)N(CC1CC1)c1cc(Cl)ccc1C#N)c1cccnc1 2325739295 JFMIWOKNDXDULM-ZDUSSCGKSA-N 339.826 4.153 30 50 EIEA Fc1cccc(Cl)c1/C=N/n1c(-c2ccccc2)n[nH]c1=S 1254515 BOZXHBBXDMIVJD-GIJQJNRQSA-N 332.791 4.282 30 50 EIEA CSc1nn2ccc(-c3cccc(C(F)(F)F)c3)nc2c1C#N 1390679 QZPBKHDVWUUCSO-UHFFFAOYSA-N 334.326 4.009 30 50 EIEA C=C[C@]1(C)C[C@@H](OC)[C@@]2(C)[C@@H](C)CC[C@@]3(CCC(=O)[C@@H]23)[C@@H](C)C1=O 257359239 ZESCDQYMVQFZRC-AZDNJURJSA-N 332.484 4.204 30 50 EIEA O=C(/C=C/c1ccc(-n2cnc3ccccc32)cc1)c1ccncc1 917594650 URXBDMDSCZHRJQ-JXMROGBWSA-N 325.371 4.317 30 50 EIEA CC(C)(C#N)CCCn1ccc(=O)c2cccc(OC(F)(F)F)c21 888092633 MFQLBKBICOOTBG-UHFFFAOYSA-N 338.329 4.230 30 50 EIEA Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1cccc(C#N)c1 2561660 BUCUCXYWWOKADW-UHFFFAOYSA-N 337.766 4.427 30 50 EIEA N#CCOc1ccccc1[C@@H]1CC(=O)Nc2c1ccc1ccccc21 4838248 GUSAKBZUZMXZSS-SFHVURJKSA-N 328.371 4.216 30 50 EIEA FC(F)(F)c1cccc([C@]2(C(F)(F)C(F)(F)F)CCCN2)c1 100000306 DQJCNTDMUUCOGP-JTQLQIEISA-N 333.222 4.482 30 50 EIEA CCOC(=O)[C@@H]1C(=O)C=C(c2cccc(C)c2)C[C@H]1c1ccccc1 170615313 KZAOVYSNZPXACK-FPOVZHCZSA-N 334.415 4.314 30 50 EIEA CCN1C[C@@H](c2ccccc2)NC1=NCc1ccc2cc(O)ccc2c1 2325863607 PTIBVNOFVXHWRI-NRFANRHFSA-N 345.446 4.068 30 50 EIEA C=CC[C@@]1(C#N)C(=S)NC(C)=C(C(C)=O)[C@@H]1c1ccc(Cl)cc1 2474148 RAACWZDSRFHLJL-WMZOPIPTSA-N 344.867 4.303 30 50 EIEA N#C[C@H](c1ccccc1)[C@@H]1CCCN1C(=O)Nc1ccc2[nH]ccc2c1 363116245 FQESGBRUGPIXQO-QUCCMNQESA-N 344.418 4.472 30 50 EIEA C#CCCC1(CCC(=O)N[C@H]2C[C@H](c3ccccc3Cl)C2)N=N1 952880294 JUROTIUSCVVEAA-HDJSIYSDSA-N 329.831 4.058 30 50 EIEA N#C[C@H](Cc1ccccc1)NC(=O)c1ccc2c(c1)Cc1ccccc1-2 1875363312 IAMNCOGJEOSIMQ-FQEVSTJZSA-N 338.410 4.122 30 50 EIEA C=C(OC)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)C3=CC[C@]21C 71770494 CDDWHDDTCIDDRY-FYKMYLNBSA-N 342.479 4.330 30 50 EIEA N#CCc1cccc(NC(=O)c2cc(C(F)(F)F)ccc2Cl)n1 1438841218 NBWLKFGTKLIWAN-UHFFFAOYSA-N 339.704 4.072 30 50 EIEA Clc1ccc(N2CCN(/N=C\C=C\c3ccccc3)CC2)cc1 15658710 RZNXTOSMGNXEAS-LGCJVJRSSA-N 325.843 4.161 30 50 EIEA COC[C@@H](C)c1nc(-c2cn(CCC#N)c3ccccc23)cs1 129550462 PJUIWVOZEAGSCC-CYBMUJFWSA-N 325.437 4.428 30 50 EIEA CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccncc3)c2C#N)C1 433911 KRENOCAMJWBHKD-ZDUSSCGKSA-N 339.464 4.418 30 50 EIEA O=C(/C(=C(/S)Nc1ccccc1)[n+]1ccccc1)c1ccccc1 4181411 ZCTHHRFGNNQLIC-UHFFFAOYSA-O 333.436 4.025 30 50 EIEA C=CCc1cc(/C=C/c2cc(=O)c3ccccc3[nH]2)cc(OC)c1O 16392958 PEHQCVLVSBEFHI-MDZDMXLPSA-N 333.387 4.141 30 50 EIEA C=C(C)C(C)(C)C(=O)NCc1cccnc1Oc1ccccc1OC 67650159 DSZNVRUTGALPAH-UHFFFAOYSA-N 340.423 4.101 30 50 EIEA CCc1cccc2c(CC(=O)[C@@H](C#N)c3nc4ccccc4o3)c[nH]c12 171769413 QJVVLYVEKRGKMQ-MRXNPFEDSA-N 343.386 4.290 30 50 EIEA CCc1c(C)sc(NC(=O)c2ccc(Br)o2)c1C#N 4423222 KVTZQVIEYDRISZ-UHFFFAOYSA-N 339.214 4.098 30 50 EIEA Cc1n[nH]c2c1[C@@H](c1ccc(F)cc1)C1=C(CC(C)(C)CC1=O)N2 13123456 BNEROYONXLJEDW-MRXNPFEDSA-N 325.387 4.058 30 50 EIEA CC1(C)OB(CC(=O)c2cccc(C(F)(F)F)c2F)OC1(C)C 170008108 VEIRDAXSVUNWIN-UHFFFAOYSA-N 332.102 4.119 30 50 EIEA CCOC(=O)[C@@H]1C(=O)C=C(c2ccsc2)C[C@H]1c1cccc(C)c1 170615353 AVQOWIWIYUYZPH-HKUYNNGSSA-N 340.444 4.376 30 50 EIEA N#CC1(c2ccccc2)CCN(Cc2cn[nH]c2-c2ccccc2)CC1 216384562 JCBNTCVXDASPBC-UHFFFAOYSA-N 342.446 4.134 30 50 EIEA Clc1cccc(Cl)c1/C=N/N1CCN(c2ccccc2)CC1 136442 BKWAWXYJIOMNMF-DEDYPNTBSA-N 334.250 4.150 30 50 EIEA CCCCN(CC#Cc1ccccc1)C(=O)CCc1scnc1C 55307114 RODNBZAQVFAXMJ-UHFFFAOYSA-N 340.492 4.065 30 50 EIEA COc1cc(Oc2ncccc2C#N)cc(Cl)c1CN1CCCC1 67712609 UXSVYQGRZRFNFB-UHFFFAOYSA-N 343.814 4.003 30 50 EIEA N#Cc1cnc(Cl)c(NC(=O)Cc2ccc(Cl)cc2Cl)c1 170601474 OIXYHMYAWVIMLE-UHFFFAOYSA-N 340.597 4.095 30 50 EIEA C[C@H](/N=C(/O)N[C@@H]1CC[C@@H]2CCC[C@@H]2C1)c1nc2ccccc2[nH]1 329779070 QQOVUMFGCRHILA-BYNSBNAKSA-N 326.444 4.096 30 50 EIEA Cc1ccccc1-n1nc(C)c(CN(C)c2nccc(C)c2C#N)c1C 343524492 HNRDVQYXJIOPLF-UHFFFAOYSA-N 345.450 4.009 30 50 EIEA COc1ccc2c(c1)CC/C2=N\OC(=O)c1cccc2ccccc12 5060230 CAXUYLOJXGBFJL-LSDHQDQOSA-N 331.371 4.356 30 50 EIEA CCCc1ccc(S(=O)(=O)N/N=C2/C[C@@H](C)CC(C)(C)C2)cc1 17070779 MUKVCTOLQURHSR-DZTQIWHNSA-N 336.501 4.120 30 50 EIEA Cc1ccc(Oc2ncccc2CNc2nc(C)cc(C)c2C#N)cn1 67935058 HNPLZBNSIUTHOM-UHFFFAOYSA-N 345.406 4.073 30 50 EIEA CCc1ccccc1NC(=O)CCn1ccnc1-c1cccc(C#N)c1 72429698 HPAALDUCWSYUSF-UHFFFAOYSA-N 344.418 4.013 30 50 EIEA COc1cc(C(=O)/C=C/Nc2ccccc2Cl)cc(OC)c1OC 315104 OFVBPHKOKDGLLB-CMDGGOBGSA-N 347.798 4.174 30 50 EIEA O=C1Nc2ccccc2/C1=N\N=C\c1cccc(Oc2ccccc2)c1 3173298 RYEITHUULOHSPB-HYARGMPZSA-N 341.370 4.254 30 50 EIEA CCc1cc(C#N)ccc1NC(=O)c1ccc(CN2CCC[C@H]2C)cc1 65531174 DCZJDWJFVHXMDL-MRXNPFEDSA-N 347.462 4.357 30 50 EIEA C#CCC1(C(=O)Nc2cccc(Oc3cnccn3)c2)CCCCC1 170606858 CCLHNBJBGVFPCC-UHFFFAOYSA-N 335.407 4.181 30 50 EIEA Cc1ccccc1-n1nccc1[C@H]1OCC[C@@H]1/C(O)=N/[C@@H](C)C1CC1 328605720 OXMGSPOFQUCPMY-QOKNQOGYSA-N 339.439 4.013 30 50 EIEA Cc1ccc2cc(C(=O)/C=C/c3ccc(-n4ccnc4)nc3)oc2c1 2325744461 CZVNKHOVWKGYOD-ZZXKWVIFSA-N 329.359 4.218 30 50 EIEA Clc1cccc(/C=N/N2CCN(Cc3ccccc3)CC2)c1Cl 19771320 PAQIRZCACKYGCA-FYJGNVAPSA-N 348.277 4.145 30 50 EIEA C/C(O)=N/[C@H](Cc1c[nH]c2ccccc12)C(O)=Nc1cnc(C)s1 330031941 GKXUJMHOXOXEOX-OAHLLOKOSA-N 342.424 4.109 30 50 EIEA CCc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C#N)c3N2)s1 2747884 NWPUUVVZNBQRDQ-PWSUYJOCSA-N 326.347 4.039 30 50 EIEA COc1ccc([C@@H]2C[C@H]2c2nc(C#N)c(NCc3ccccc3)o2)cc1 1857798920 GHEUJUBHCOIIFT-ZWKOTPCHSA-N 345.402 4.438 30 50 EIEA N#CC1(c2ccc(-c3ccc([C@@H]4CNC(=O)C4)cc3)cc2)CCCC1 2356159903 VBPGSQFIAVBAIR-IBGZPJMESA-N 330.431 4.292 30 50 EIEA O=C1c2ccccc2N[C@H](c2ccccc2)N1/N=C/c1ccccc1 440737 XDNVQLYIILLRDP-QCBCRBAMSA-N 327.387 4.287 30 50 EIEA CC(C)(C)OC(=O)N1CCC[C@@](C=O)(Cc2ccc(Cl)cc2)C1 12336542 UONHSCPAZDKZHV-GOSISDBHSA-N 337.847 4.099 30 50 EIEA C=CCN(C)Cc1ccc(C(=O)Nc2ccc3ncccc3c2)cc1 65455204 ZGFUYJMDLIXNBD-UHFFFAOYSA-N 331.419 4.105 30 50 EIEA CCOC(=O)[C@@H]1C(=O)C=C(c2ccsc2)C[C@@H]1c1ccsc1 170618110 CNKJAIIDFUIMKZ-ZBFHGGJFSA-N 332.446 4.129 30 50 EIEA CCOC(=O)[C@H](C#N)[C@H](c1ccc(C)cc1)[C@H]1CCO[C@](C)(CC)C1 5068072 AAVPTEIKESEQEC-QEUVDIPISA-N 343.467 4.377 30 50 EIEA Cc1cc(COc2cc(Br)cnc2C#N)ccc1Cl 2325863042 RUOINJRSBXTBGU-UHFFFAOYSA-N 337.604 4.257 30 50 EIEA C[C@@H]1CC(=O)C2=C(C1)Nc1nc3ccccc3n1[C@H]2c1ccc(F)cc1 9009990 HCJQGEGNSOSYCG-YUNKPMOVSA-N 347.393 4.443 30 50 EIEA C/C(=N/NS(=O)(=O)c1ccc(CC(C)C)cc1)C1CCCCC1 17070787 GWKGMUKFVOQSQY-CYVLTUHYSA-N 336.501 4.120 30 50 EIEA C=CCn1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccccc3)nc21 20604650 BTROWCHONKHGCH-UHFFFAOYSA-N 345.374 4.245 30 50 EIEA CC[C@H](C)Oc1ccc([C@H]2CC(=O)NC3=C2C(=O)CC(C)(C)C3)cc1 4916452 QNUNGVJWXXIRMO-XJKSGUPXSA-N 341.451 4.111 30 50 EIEA Cc1cccc(/C=N/N2CCN(Cc3cccc4ccccc34)CC2)c1 19879679 TUZAKTOHCNHITB-JJIBRWJFSA-N 343.474 4.300 30 50 EIEA CSc1nc(C2CC2)cc(C(=O)N2CCc3c(C)cccc32)c1C#N 127939675 LHPOKWSUUSBWGV-UHFFFAOYSA-N 349.459 4.064 30 50 EIEA C=CCc1cccc(C(C)C)c1NC(=O)N1CC[C@@H]([C@@H]2CCOC2)C1 253427609 CUZZSSDGHPERLP-QZTJIDSGSA-N 342.483 4.429 30 50 EIEA C=C(C)COc1ccccc1/C=C1\N=C(c2cccs2)OC1=O 276867 PQUHOGOHZOPSQQ-UVTDQMKNSA-N 325.389 4.048 30 50 EIEA C=CCSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCC3 2346563 FZSOVYWLAQLQOU-UHFFFAOYSA-N 340.473 4.214 30 50 EIEA CCOc1ccc(/C=C2\S/C(=N\c3ccc(F)cc3)NC2=O)cc1 5551672 AAYXEWJLWJMMMV-WJDWOHSUSA-N 342.395 4.116 30 50 EIEA CCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccccc2F)c1 5906935 BQURNSDGIRFGJM-YBFXNURJSA-N 342.399 4.028 30 50 EIEA COc1ccc2[nH]c3c(c2c1)C[C@H](Nc1ccc(CC#N)cc1)CC3 133167760 DZGHAXDTBZIOAW-MRXNPFEDSA-N 331.419 4.212 30 50 EIEA C=CCOc1ccc(CNCc2nc3ccccc3[nH]2)cc1Cl 170650911 BKTRHHPBGZMVEU-UHFFFAOYSA-N 327.815 4.071 30 50 EIEA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC(=O)[C@@H]3[C@H]4CCC[C@@]4(C)CC[C@H]32)C1 254405246 SDCOFNKFMXLZIF-IEYHANHQSA-N 330.468 4.450 30 50 EIEA Cc1ccc(N2C(=O)C(=O)C(c3ccccc3)=C2c2ccccc2)cc1 2856572 WHFQZWOYVGRKHS-UHFFFAOYSA-N 339.394 4.479 30 50 EIEA Cc1cc2c(cc1C)[C@]1(CCO2)C[C@H]1/C(O)=N/[C@@H](C)c1ccccn1 328602721 CLLSANPUCDJYTN-WJPUGNRLSA-N 336.435 4.456 30 50 EIEA CC[C@@H](OC(=O)Cc1ccc(Cl)cc1)/C(O)=N/Cc1ccccc1 328592496 YVLCNDSMGOMWJN-QGZVFWFLSA-N 345.826 4.361 30 50 EIEA Cc1c(/N=C/c2ccc(C(C)C)cc2)c(=O)n(-c2ccccc2)n1C 61143 VBEGJFKKGYNONM-HYARGMPZSA-N 333.435 4.358 30 50 EIEA Cc1ccccc1Cn1ccc(-c2ccc(Cl)cc2)c(C#N)c1=O 1401918 UVEHOFRZQIMPHM-UHFFFAOYSA-N 334.806 4.397 30 50 EIEA C/C(=N/N=C1\SCC(=O)N1c1ccccc1)c1ccc(Cl)cc1 4187932 MPXIZHSWSKYGHC-JLFVMOFQSA-N 343.839 4.200 30 50 EIEA CC[C@@H](C)Oc1ccc([C@@H]2CC(=O)NC3=C2C(=O)CC(C)(C)C3)cc1 4916437 QNUNGVJWXXIRMO-CJNGLKHVSA-N 341.451 4.111 30 50 EIEA COc1cccc(/C=N/n2c(-c3cccc(Cl)c3)n[nH]c2=S)c1 5911332 BGPSSFASZRAKSM-VCHYOVAHSA-N 344.827 4.152 30 50 EIEA C=CCS[C@H](C)C(=O)Nc1ccc(NC(=O)c2coc(C)c2)cc1 55270621 MLQQAHRDYXPWPM-CYBMUJFWSA-N 344.436 4.087 30 50 EIEA C#CCCC1(CCC(=O)N2CC3(CCCC3)[C@H]2c2ccco2)N=N1 952882307 UHULOVADWXZUGF-QGZVFWFLSA-N 325.412 4.079 30 50 EIEA C[C@@H]1Oc2ccccc2[C@@H]1N/C(O)=N/[C@H]1CCCc2sccc21 329322963 HHEVAUIODGETBK-PZSREKOKSA-N 328.437 4.151 30 50 EIEA CCOC(=O)[C@H]1C(=O)C=C(c2cccs2)C[C@@H]1c1ccccc1C 428069 YNBGRWSAGLWYGH-VQIMIIECSA-N 340.444 4.376 30 50 EIEA C=CCOc1ccc(C(=O)Nc2ccccc2NC(=O)CCC)cc1 4869389 NYCWFQAIFXCEJW-UHFFFAOYSA-N 338.407 4.242 30 50 EIEA C=C(C)COc1ccccc1CN[C@H](C)c1cn2ccsc2n1 55341018 ZBZKHDWYSGIWFM-CQSZACIVSA-N 327.453 4.202 30 50 EIEA C=CC[C@H](C(=O)N1CCC(c2nccs2)CC1)c1ccccc1 241926487 UGOWOBHVUPCNDN-KRWDZBQOSA-N 326.465 4.209 30 50 EIEA Cc1ccc2c(c1)CC[C@@H](/C(O)=N/Cc1nc3c(s1)CCCC3)O2 330023701 JCFLOLSPUPMGDU-INIZCTEOSA-N 342.464 4.181 30 50 EIEA N#Cc1nc(-c2cccc3ccccc23)oc1NCc1ccccn1 1857799914 NKLODJIKNIZKJU-UHFFFAOYSA-N 326.359 4.374 30 50 EIEA C=CCOc1cccc(NC(=O)c2ccc(Br)cc2)c1 4867716 PDFRDZJSFOTAES-UHFFFAOYSA-N 332.197 4.266 30 50 EIEA O=C(/C=C/c1ccc(/C=C/C(=O)c2cccnc2)cc1)c1cccnc1 5224194 QOLCJAWUMGMPQJ-WGDLNXRISA-N 340.382 4.269 30 50 EIEA CSc1ccc(/C=N/n2c(-c3ccccc3F)n[nH]c2=S)cc1 5911765 LKGWPJNRDYPZTC-VCHYOVAHSA-N 344.440 4.351 30 50 EIEA N#CC[C@H](NC(=O)Nc1ccc(F)cc1OC(F)F)c1ccccc1 170600071 KUHSJOFYFCENEF-ZDUSSCGKSA-N 349.312 4.204 30 50 EIEA Cc1c(-c2ccccc2)[n+](CC(=O)c2ccccc2)c2ccccn12 2911768 DWOQZJFZBXRDLX-UHFFFAOYSA-N 327.407 4.085 30 50 EIEA C[C@@H](CNc1oc(-c2cccc3ccccc23)nc1C#N)N1CCCC1 170623779 YWYHAXWTDARJFV-HNNXBMFYSA-N 346.434 4.263 30 50 EIEA C[C@H](Nc1nc(Cl)c(C#N)s1)c1ccc(NC(=O)C2CC2)cc1 286048485 HQCQKVXAZDKVSN-VIFPVBQESA-N 346.843 4.190 30 50 EIEA C=CCN1CCC[C@H]2[C@@H]1[C@H]1CC[C@H]2N2CCc3c([nH]c4ccccc34)[C@H]12 1772492006 CTTKCTJSIDQCGZ-ZEOWEXQCSA-N 347.506 4.126 30 50 EIEA N#Cc1cncnc1/C=C/c1cc(Br)ccc1C1CC1 2325854781 UMGXQWBMOVMVEI-ZZXKWVIFSA-N 326.197 4.159 30 50 EIEA CC(C)c1ccc(-c2cc(C(F)(F)F)n3ncc(C#N)c3n2)cc1 2735330 UVRUCAJXZRGCMK-UHFFFAOYSA-N 330.313 4.410 30 50 EIEA CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(C)=O 8830550 BLTCBVOJNNKFKC-QUDYQQOWSA-N 341.536 4.102 30 50 EIEA in-vitro COc1ccc(C2CC(=O)C(=CNc3ccc(C)cc3)C(=O)C2)cc1 448552 JORZYUNPAVMQJK-UHFFFAOYSA-N 335.403 4.015 30 50 EIEA Sc1nnc(-c2cccc(Cl)c2)n1/N=C/c1ccccc1Cl 2509407 BPEAGHCXEBBQKS-GIJQJNRQSA-N 349.246 4.423 30 50 EIEA Cc1ccsc1/C=N/n1c(S)nnc1-c1ccccc1Cl 5982091 YMJBNOJDYUBLEP-LZYBPNLTSA-N 334.857 4.139 30 50 EIEA CC1=NN(c2ccccc2)C(=O)/C1=N\Nc1cc(Cl)ccc1Cl 12403892 IZNIRFGZHFOJRS-HKWRFOASSA-N 347.205 4.184 30 50 EIEA N#Cc1ccccc1-c1cccc(-c2ccn(CCN3CCCC3)n2)c1 20539321 LHDBLHPGSKPWQP-UHFFFAOYSA-N 342.446 4.185 30 50 EIEA COc1ccc(C(=O)/C=C/c2ccc(Oc3cnccn3)cc2)cc1C 2325731131 GYUJCIDVTDEFFD-WEVVVXLNSA-N 346.386 4.482 30 50 EIEA Cc1ccc(N2CCN(/N=C/c3cccc(Cl)c3Cl)CC2)cc1 1743461 TVEWUNAZSQUYBC-FYJGNVAPSA-N 348.277 4.458 30 50 EIEA S=C(N/N=C/c1ccc(Cl)cc1Cl)NC1CCCCC1 2143447 UBSHUZTVWSOMCL-RQZCQDPDSA-N 330.284 4.124 30 50 EIEA Cc1cc(SCC#N)n2nc(C)c(-c3ccc(Cl)cc3)c2n1 2201827 KOGWNNKAWGJUOO-UHFFFAOYSA-N 328.828 4.282 30 50 EIEA CCOc1cc(C#N)c(NC(=O)c2ccc(Cl)cc2)cc1OCC 1075554 GWCGRLMPKPYLCF-UHFFFAOYSA-N 344.798 4.261 30 50 EIEA CCc1c(C)sc(NC(=O)COc2ccc(Cl)cc2)c1C#N 2765550 IGBZCJLYCHGQMR-UHFFFAOYSA-N 334.828 4.162 30 50 EIEA C=CCn1c(SCC(=O)c2cccs2)nnc1-c1ccccc1 3485345 UNLQTURMJBNHHO-UHFFFAOYSA-N 341.461 4.168 30 50 EIEA CSc1ccc(C(=O)[C@H]2CCCN(CC#Cc3ccccc3)C2)cc1 55225701 ARYIHUKPMACABP-FQEVSTJZSA-N 349.499 4.355 30 50 EIEA Cc1nc(CC2CC2)sc1/C(O)=N/Cc1nc2c(s1)CCCC2 330018243 SLXMFVIPMLZEMU-UHFFFAOYSA-N 347.509 4.244 30 50 EIEA Cc1nn2c3ccccc3n(C)c2c1C(=O)/C=C/c1ccccc1F 4116256 MUOJURBEQSXPIM-VAWYXSNFSA-N 333.366 4.170 30 50 EIEA Cc1ccc(/N=C/c2cc(Br)cc([N+](=O)[O-])c2O)cc1C 5546591 MHVMNFWYDDMMHO-CAOOACKPSA-N 349.184 4.430 30 50 EIEA FC(F)Oc1ccc(N/C(S)=N\Cc2ccco2)cc1Cl 13519736 FWLSXBQOAQKCLL-UHFFFAOYSA-N 332.759 4.432 30 50 EIEA C=C(C)COc1cccc(CN[C@@H](C)c2c(C)nn(CC)c2C)c1 55284384 ZZVJVWZZWUKIMZ-HNNXBMFYSA-N 327.472 4.326 30 50 EIEA Oc1[nH]c(=S)nnc1-c1ccccc1/N=C/c1ccc(Cl)cc1 102301923 VLEQFMRQJPVOEV-GIJQJNRQSA-N 342.811 4.311 30 50 EIEA Oc1ccc(C=Nc2ccc(N=Cc3ccc(O)cc3O)cc2)c(O)c1 254289905 MOMHMKZZTYCMBE-UHFFFAOYSA-N 348.358 4.010 30 50 EIEA CC1(C)OB(c2cccc(OCc3ccc(Cl)cc3)c2)OC1(C)C 310498172 UUDLCVLFAIIQMF-UHFFFAOYSA-N 344.647 4.218 30 50 EIEA Cc1cc2c(c(C)c1Cl)C(=O)/C(=C/c1cccc(O)c1[N+](=O)[O-])O2 1775971545 ULQWWCULAIMNAX-QPEQYQDCSA-N 345.738 4.187 30 50 EIEA Cc1cc(CCC(=O)[C@@H](C#N)c2nccs2)ccc1Br 2325783838 GJIZPUYSVQILRW-GFCCVEGCSA-N 349.253 4.023 30 50 EIEA N#Cc1c(N)n(-c2cccc3ccccc23)c2nc3ccccc3nc12 199098 NKFPXHMZQQPIKW-UHFFFAOYSA-N 335.370 4.181 30 50 EIEA O=S(=O)(Cc1ccccc1)Nc1ccc(C#Cc2ccccc2)cc1 1384312 AEYMOWHNKPNQAA-UHFFFAOYSA-N 347.439 4.028 30 50 EIEA COc1ccc(C(=O)/C=C/c2ccc(Br)cc2)cc1OC 5005349 AQCGUPISNITRRV-WEVVVXLNSA-N 347.208 4.362 30 50 EIEA C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@]21C=CC(=O)O1 71770774 BGUOVGQHDRRBST-DHNHVGITSA-N 340.463 4.370 30 50 EIEA COc1cc(/C=C(\Cl)c2nc3ccccc3[nH]2)ccc1OCC#N 222009249 YLCQWBDULDERQS-RAXLEYEMSA-N 339.782 4.211 30 50 EIEA Cc1ccc(C=Nn2c(S)nnc2-c2ccc(Cl)cc2)cc1 252429449 QMEZVSBIPYINKF-UHFFFAOYSA-N 328.828 4.078 30 50 EIEA N#Cc1cccc(-c2ccc(C(=O)N3CCC4(CCCC4)C3)cc2)n1 426549227 XMPWFEFHCBKLDV-UHFFFAOYSA-N 331.419 4.027 30 50 EIEA COc1ccc2ccccc2c1/C=N/NC(=S)Nc1ccc(C)cc1 256884 QKOHQHMVPUHAIX-FYJGNVAPSA-N 349.459 4.477 30 50 EIEA O=C1/C(=C/Nc2ccc(Br)cn2)Sc2ccccc21 100366781 GYOWNGALZYOOHA-WQLSENKSSA-N 333.210 4.086 30 50 EIEA C[C@@H]1SCCN(C(=O)Nc2ccccc2SC[C@H](C)C#N)[C@@H]1C 240225437 DHUHGLGMFTXGFN-MCIONIFRSA-N 349.525 4.296 30 50 EIEA Cc1c(Cl)cccc1NC(=O)CNc1cccc(Cl)c1C#N 1875255756 ZFZJICJQKGZYKV-UHFFFAOYSA-N 334.206 4.224 30 50 EIEA Cc1sc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)c(C#N)c1C 138121 MRMREMLEAFELJA-UHFFFAOYSA-N 335.772 4.051 30 50 EIEA Cc1c(C#N)c(-c2ccccc2C(=O)N(C(C)C)C(C)C)c(C)n1C 426421089 HSWAUBLXERMQPG-UHFFFAOYSA-N 337.467 4.440 30 50 EIEA CC1CCN(c2oc([C@H]3C[C@H]3c3cccc(F)c3)nc2C#N)CC1 1775975934 MHCWVZOSZLRDOS-HOTGVXAUSA-N 325.387 4.193 30 50 EIEA C=C(C)Cn1c(CCCNC(=O)c2cccs2)nc2ccccc21 2460956 IYJXWOMXIMSTGS-UHFFFAOYSA-N 339.464 4.037 30 50 EIEA C#CCC1(C(=O)N2Cc3ccc(OC)cc3C3(CC3)C2)CCCCC1 365741564 FEMUQONWQOGWIE-UHFFFAOYSA-N 337.463 4.043 30 50 EIEA C#CCCC1(CCNC(=O)c2c[nH]cc2-c2ccc(Cl)s2)N=N1 2325891200 XNUQQQBNQCGSIO-UHFFFAOYSA-N 346.843 4.092 30 50 EIEA Cc1ccc(/C=N/n2c(S)nnc2-c2ccc(Cl)cc2)s1 1241841 KBHZLHISQAMIOX-LZYBPNLTSA-N 334.857 4.139 30 50 EIEA C=CCOC(=O)[C@H]1CC=CC[C@H]1C(=O)Nc1cccc2ccccc12 2913693 OLRXWLKBAIDFJP-MSOLQXFVSA-N 335.403 4.090 30 50 EIEA Brc1ccc(/C=N/Nc2ccc3ccccc3n2)cc1 4981921 DXWAHLXNODMICP-WOJGMQOQSA-N 326.197 4.443 30 50 EIEA CCCC(=O)Nc1ccc(-n2ccnc2-c2cccc(C#N)c2)cc1C 77358348 NTAVEUQKSHQHGQ-UHFFFAOYSA-N 344.418 4.458 30 50 EIEA CCCCCCCCCCC[C@@H]1NC(=O)NC(C)=C1C(=O)OCC 100723336 XGPRBKIBJHTTMT-INIZCTEOSA-N 338.492 4.426 30 50 EIEA C#CCCC1(CCC(=O)N2CC3(CCCC3)[C@@H]2c2ccccc2)N=N1 952881705 PODYYAHZXUWVTQ-IBGZPJMESA-N 335.451 4.486 30 50 EIEA Cc1ccc(N2CCN(/N=C/C(Cl)=C/c3ccccc3)CC2)cc1 1743495 KEVIBRDTBLUSJN-IKBLCIQTSA-N 339.870 4.383 30 50 EIEA CCCCN1CCc2[nH]cnc2[C@@H]1c1ccc(-c2ccccc2C#N)o1 72423237 UXZRUSJTFIPGEX-NRFANRHFSA-N 346.434 4.289 30 50 EIEA CC(C)c1ccc(/C=C/C(=O)c2ccc(N3C(=O)C=CC3=O)cc2)cc1 74941606 XZJAPYPVAKYDDV-LFYBBSHMSA-N 345.398 4.136 30 50 EIEA Cc1ccc(CN2CCN(N=Cc3cccc(Cl)c3)CC2)c(C)c1 2946841 JJWHTBQHMIFFKB-UHFFFAOYSA-N 341.886 4.109 30 50 EIEA COc1cc(OC)c(C(=O)/C=C\c2ccc(Cl)cc2)cc1OC 5526576 UEXCVIIXZMVKQH-TWGQIWQCSA-N 332.783 4.262 30 50 EIEA CC1(C)OB(c2ccc(Cl)cc2CNC2CCCCC2)OC1(C)C 169956001 YAYRNAJXYNYNAW-UHFFFAOYSA-N 349.711 4.062 30 50 EIEA N#CC[C@@H](NC(=O)Nc1ccc(F)cc1OC(F)F)c1ccccc1 170600070 KUHSJOFYFCENEF-CYBMUJFWSA-N 349.312 4.204 30 50 EIEA C#CCCC1(CCC(=O)N[C@H](C)c2cc3cc(F)ccc3o2)N=N1 1875382091 QLDUMQHLVQSFJU-GFCCVEGCSA-N 327.359 4.105 30 50 EIEA C=C(C)COc1cccc(/C=C2\N=C(c3cccc(F)c3)OC2=O)c1 445731 CXXFJEBFRIUSPG-ZDLGFXPLSA-N 337.350 4.125 30 50 EIEA C/C(=N\Nc1cc(C)c2cc(Cl)ccc2n1)c1cn(C)nc1C 222114877 ZYXCSFLGCGLOEJ-RGVLZGJSSA-N 327.819 4.075 30 50 EIEA C=C(C)COc1ccccc1NC(=O)[C@H](c1ccccc1F)N(C)C 952961622 ILBJPXPHVXNHFN-IBGZPJMESA-N 342.414 4.022 30 50 EIEA N#Cc1cc(C(=O)N(Cc2ccsc2)c2cccnc2)ccc1F 253416197 VBGNGSOVBUIQQL-UHFFFAOYSA-N 337.379 4.001 30 50 EIEA C/C(=N\N)[C@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N\N)CC[C@]4(C)[C@H]3CC[C@]12C 118919420 WVLSVRGWXOQKDI-QBGIOWJQSA-N 342.531 4.215 30 50 EIEA N#CCC[C@@H](C#N)CN1CCC(Sc2ccc(Cl)cc2)CC1 134858900 PZFLKUPTCPQRMA-AWEZNQCLSA-N 333.888 4.340 30 50 EIEA CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/O)cc1C 2050025118 ULZLKGASZBLWIT-FYJGNVAPSA-N 335.407 4.445 30 50 EIEA CCOc1ccc(-c2nc(C#N)c(N3C[C@@H](C)C[C@H](C)C3)o2)cc1 467521 DHWLJSXMQGNKPK-KBPBESRZSA-N 325.412 4.094 30 50 EIEA N#Cc1cc(-c2ccc(Cl)cc2)cn(Cc2cccc(F)c2)c1=O 1388556 XXTHZTINRNLYHV-UHFFFAOYSA-N 338.769 4.228 30 50 EIEA COc1ccc2c(ccc[n+]2CC(=O)c2ccc3ccccc3c2)c1 2532650 CKKVHJIKGJDMEH-UHFFFAOYSA-N 328.391 4.172 30 50 EIEA C=C(C)COc1ccccc1C(=O)N(CC)[C@@H]1CCOC(C)(C)C1 55054732 JPAMFBXXHRDIHH-MRXNPFEDSA-N 331.456 4.061 30 50 EIEA C=C(C)COc1cccc(CNCc2ccc3c(c2)OCCCO3)c1 55369342 VUNNLPPYVUXESK-UHFFFAOYSA-N 339.435 4.093 30 50 EIEA FC(F)=C(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)F 116844116 ZWWNWGPNBZIACR-UHFFFAOYSA-N 332.040 4.395 30 50 EIEA in-vitro Cc1ccc([C@@H](CNc2oc(-c3ccccc3)nc2C#N)N(C)C)cc1 28251204 JTNPQRSLBFIIHI-LJQANCHMSA-N 346.434 4.237 30 50 EIEA Cc1[nH]nc2c1[C@H](c1ccc(F)cc1)C1=C(CC(C)(C)CC1=O)N2 13123455 BNEROYONXLJEDW-INIZCTEOSA-N 325.387 4.058 30 50 EIEA CC1(C)OB(c2ccc(Cc3ccc(Cl)cc3)cc2)OC1(C)C 218893407 UUCVWRYFTNFIAW-UHFFFAOYSA-N 328.648 4.230 30 50 EIEA in-vitro CC(C)(C)[C@H]1CN(C(=O)c2ccc(C#N)cc2)C[C@@H](c2ccccc2)O1 1857714822 NKOUFNQPXVPSRR-VQTJNVASSA-N 348.446 4.187 30 50 EIEA Cn1c(SCc2ccc(C#N)cc2)nnc1-c1ccccc1Cl 1049301 QCTBLJAGVFUDMD-UHFFFAOYSA-N 340.839 4.299 30 50 EIEA Sc1nnc(-c2ccc(Cl)cc2Cl)n1/N=C/c1ccccc1 2338211 CMFFJLWRCKJZJH-GIJQJNRQSA-N 349.246 4.423 30 50 EIEA CN(C)c1ccc(/C=C/C(=O)c2ccc(Br)cc2)cc1 4750619 SPZVDSYBFZXQNI-LFYBBSHMSA-N 330.225 4.411 30 50 EIEA O=[S@]1ON(c2ccccc2)[C@H](c2ccccc2)N1c1ccccc1 230141841 XCPJXMDAPAUDOS-CYFREDJKSA-N 336.416 4.222 30 50 EIEA O/C(=N/Cc1ccnc(OCC(F)(F)F)c1)[C@H]1CC12CCCC2 330000751 XAOCGJPATCSCRA-GFCCVEGCSA-N 328.334 4.060 30 50 EIEA CCCOc1ccc(-c2nc(C#N)c(N3CCCCCC3)o2)cc1 2865646 MOCGBPPQTOCZQA-UHFFFAOYSA-N 325.412 4.382 30 50 EIEA CCCN(CC#Cc1ccccc1)Cc1ccc(C(F)(F)F)nc1 55281527 VMQIPLQTITYRJM-UHFFFAOYSA-N 332.369 4.364 30 50 EIEA Cc1ccc(C)c(S(=O)(=O)/N=C(/Cl)c2ccc(Cl)cc2)c1 457452 WCLOQSDEXRUVKI-OBGWFSINSA-N 342.247 4.331 30 50 EIEA N#Cc1ccc(-c2ccc(F)cc2)n(Cc2ccc(Cl)cc2)c1=O 3125669 LAHWGZOZBHHZPT-UHFFFAOYSA-N 338.769 4.228 30 50 EIEA CCOC(=O)[C@@H]1C(=O)C=C(c2ccsc2)C[C@@H]1c1cccc(C)c1 170615355 AVQOWIWIYUYZPH-MJGOQNOKSA-N 340.444 4.376 30 50 EIEA CC(=O)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C 257357402 NUSUWEUUEXDJDY-CXFZNXBCSA-N 342.479 4.149 30 50 EIEA C=CCCC(=O)N1CCO[C@H](CC(c2ccccc2)c2ccccc2)C1 12575114 QIWRQVKZPMARQV-OAQYLSRUSA-N 349.474 4.402 30 50 EIEA C=CCCCCCCCCCCC[C@H](O)C[C@H](O)COC(C)=O 3979036 NLBYRERHXBTBBR-OALUTQOASA-N 328.493 4.139 30 50 EIEA endogenous,in-man CC(=O)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@@H]3C(=O)C[C@]12C 257357403 NUSUWEUUEXDJDY-NNKRLZNNSA-N 342.479 4.149 30 50 EIEA O/C(=N/[C@@H]1CCCCC12CCCC2)N[C@@H]1CCCC12CCOCC2 329633720 SQMQUMMNULNXCP-IAGOWNOFSA-N 334.504 4.342 30 50 EIEA C=CCOC(=O)[C@H]1CC=CC[C@@H]1C(=O)Nc1cccc2ccccc12 2913696 OLRXWLKBAIDFJP-ROUUACIJSA-N 335.403 4.090 30 50 EIEA C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O 3873123 KAZSKMJFUPEHHW-DHZHZOJOSA-N 338.403 4.466 30 50 EIEA biogenic,in-vivo CC(=O)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]12C 257357404 NUSUWEUUEXDJDY-ZXBCWOKOSA-N 342.479 4.149 30 50 EIEA CCN1CCC[C@@H](n2ccnc2-c2ccc(-c3ccccc3C#N)o2)C1 1857677793 DKPBKSOKTSDXDU-QGZVFWFLSA-N 346.434 4.339 30 50 EIEA CCCn1cc(C(=O)CSc2ncccc2C#N)c2ccccc21 10007795 OPSXJANGXINSPU-UHFFFAOYSA-N 335.432 4.293 30 50 EIEA N#Cc1cccc(CN2C[C@H](C(F)(F)F)C[C@@H](C(F)(F)F)C2)c1 170651988 QKVSBSBKCMHKIS-CHWSQXEVSA-N 336.279 4.121 30 50 EIEA N#C[C@]1(C(=O)NC2CCC(c3ccc(F)cc3)CC2)CC12CCCC2 333686091 LYFIZUJVPBZYIF-IAYYMHMVSA-N 340.442 4.442 30 50 EIEA C=CCc1ccc(Oc2nc3ccccc3n3c(C)nnc23)c(OC)c1 236468 LURDKKXIUZWCHL-UHFFFAOYSA-N 346.390 4.115 30 50 EIEA CN(C)c1ccc(/C=C\C(=O)c2ccc([N+](=O)[O-])cc2)c(Cl)c1 5125327 QNEOGHCWUNGKHP-POHAHGRESA-N 330.771 4.210 30 50 EIEA O=C(/C=C\Nc1ccc2[nH]ncc2c1)c1ccc(Br)cc1 22170646 YOMATSSRPXANKO-FPLPWBNLSA-N 342.196 4.134 30 50 EIEA Clc1ccccc1C=NN1CCN(Cc2ccccc2Cl)CC1 243893728 ATINJQLEUWXRMA-UHFFFAOYSA-N 348.277 4.145 30 50 EIEA N#CC1(C(=O)N2CCC(c3c[nH]c4ccc(F)cc34)CC2)CCCC1 291999822 URWKCLHIXILFCK-UHFFFAOYSA-N 339.414 4.097 30 50 EIEA N#C[C@@H](c1ccccc1)[C@@H]1CCCN1C(=O)Nc1ccc2c(c1)CCC2 437596640 ZYMGLWOOAWUHKN-SFTDATJTSA-N 345.446 4.479 30 50 EIEA C/C(=N\N)[C@H]1CC[C@@H]2[C@@H]3CCC4=C/C(=N\N)CC[C@]4(C)[C@H]3CC[C@]12C 1857666577 WVLSVRGWXOQKDI-HXQIIDPOSA-N 342.531 4.215 30 50 EIEA C#CCCC1(CCC(=O)Nc2ccc(Oc3ccccn3)cc2)N=N1 2325892250 GBXUCZCJYBJGMQ-UHFFFAOYSA-N 334.379 4.168 30 50 EIEA N#CC[C@H]1c2ccccc2CCN1C(=O)Nc1cccc(Cl)c1 1391573 HKTNJZADJOHHLM-KRWDZBQOSA-N 325.799 4.385 30 50 EIEA CCc1c(C)sc(NC(=O)c2cc(-c3cccs3)on2)c1C#N 2497897 JTRIRMMFLALMBJ-UHFFFAOYSA-N 343.433 4.459 30 50 EIEA N#CCCN(C(=O)[C@@H]1CCC(F)(F)C1)C12CC3CC(CC(C3)C1)C2 239782570 CPHFVYZFCJCFEY-QFQXCOSMSA-N 336.426 4.133 30 50 EIEA CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3ccncc3)c2C#N)C1 433912 KRENOCAMJWBHKD-CYBMUJFWSA-N 339.464 4.418 30 50 EIEA N#Cc1cc(Sc2ccc3ccccc3n2)c([N+](=O)[O-])cc1C#N 1427759 QXNYZJYAWJHGPT-UHFFFAOYSA-N 332.344 4.038 30 50 EIEA CC(C)C/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1 12382034 KHJCEVZIGVXINP-MNDPQUGUSA-N 342.355 4.365 30 50 EIEA C=CCN(Cc1ccc(F)cc1)C(=O)c1ccc([C@@H]2CCCN2)s1 55324927 SKCYZQPHVDCFCG-INIZCTEOSA-N 344.455 4.140 30 50 EIEA COC[C@H](C)c1nc(-c2cn(CCC#N)c3ccccc23)cs1 129550244 PJUIWVOZEAGSCC-ZDUSSCGKSA-N 325.437 4.428 30 50 EIEA C=CCN(C(=O)c1cccc(Oc2cnccn2)c1)c1ccccc1 134418203 NNXWNIBAENKOTA-UHFFFAOYSA-N 331.375 4.102 30 50 EIEA C=CCc1cc(C)ccc1OCCOCCN1C[C@H](C)C[C@@H](C)C1 2822502 IYPCCJHKDZPMTL-RTBURBONSA-N 331.500 4.097 30 50 EIEA CCCCCCCCCCCCNC(=O)C(=O)Nc1nccs1 8403889 RYBYKHDWYRKFEL-UHFFFAOYSA-N 339.505 4.119 30 50 EIEA COc1ccccc1-c1n[nH]c(=S)n1/N=C/c1ccc(Cl)cc1 5911684 ZCJNEOPIMSXRIW-VCHYOVAHSA-N 344.827 4.152 30 50 EIEA CC(C)c1ccc(N[C@@H]2CCCN(C(=O)C#Cc3ccccc3)C2)cc1 12307476 DRSXZNQHFQOBNN-JOCHJYFZSA-N 346.474 4.265 30 50 EIEA CC1(C)OB(c2ccccc2COc2ccc(Cl)cc2)OC1(C)C 310512046 NPNWZNSHICKJRU-UHFFFAOYSA-N 344.647 4.218 30 50 EIEA CCCCOc1ccc(/C=N/Nc2nc(Cl)ccc2C(=O)O)cc1 4595786 JLNGTPPUTOYSKJ-YBFXNURJSA-N 347.802 4.058 30 50 EIEA Cc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccccc2Cl)c1 6055717 RWSJDDRYTSLTPA-VCHYOVAHSA-N 328.828 4.452 30 50 EIEA N#Cc1ccc([C@H]2CC(=O)Nc3c(-c4ccc(F)cc4)nsc32)cc1 65362083 IOHOTMPQLQFJPV-OAHLLOKOSA-N 349.390 4.295 30 50 EIEA Cc1sc(NC(=S)NC(=O)c2ccccc2Cl)c(C#N)c1C 2847261 NQYIVIBNGQQDIS-UHFFFAOYSA-N 349.868 4.017 30 50 EIEA N#Cc1cc(OC(C(F)(F)F)C(F)(F)F)ccc1Br 169725817 HYKUYDWMKGSSIC-UHFFFAOYSA-N 348.040 4.193 30 50 EIEA C[S@](=O)Cc1cc(NC/C=C/c2ccc(C#N)cc2)ccc1Cl 170594052 RSKQDSWZZQANDC-XFBYCMBJSA-N 344.867 4.215 30 50 EIEA Cc1noc(C)c1C(C)(C)/N=C(/O)C1CCC(/N=C(/O)C2CC2)CC1 329189394 BYRXMUZZMHJVDM-UHFFFAOYSA-N 347.459 4.408 30 50 EIEA CCOC(=O)c1ccccc1N/C=C/C(=O)c1ccc(Cl)cc1 305439 KXPRVRLAHDLCRV-VAWYXSNFSA-N 329.783 4.325 30 50 EIEA CCSC1=N/C(=C\c2ccc(Br)s2)C(=O)S1 4755386 AMZNLGOYWZFZGF-ALCCZGGFSA-N 334.285 4.234 30 50 EIEA C#CCn1cc(Nc2ncnc3scc(-c4ccc(C)cc4)c23)cn1 1875309263 CBIBIENKHUAROR-UHFFFAOYSA-N 345.431 4.240 30 50 EIEA O=C(/C=C/c1ccc(/C=C/C(=O)c2ccncc2)cc1)c1ccncc1 5252464 WFGSKWSVYDCQLB-KQQUZDAGSA-N 340.382 4.269 30 50 EIEA CCCCc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])s1 5298645 LZBVWSTZFGWADL-MHWRWJLKSA-N 348.384 4.353 30 50 EIEA FC(F)(F)C(F)(F)C(F)(F)c1ccc(Br)cn1 306145679 NIQMVKARLYHXNN-UHFFFAOYSA-N 326.009 4.134 30 50 EIEA C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccccc1C#N 357628 ODFAWACEDNDXSE-SNVBAGLBSA-N 335.190 4.271 30 50 EIEA COc1ccc(-c2n[nH]c(=S)n2/N=C/c2ccc(Cl)cc2)cc1 1299560 JRCOSKUIVFZTCB-VCHYOVAHSA-N 344.827 4.152 30 50 EIEA Cc1cccc(N2CCN(/C(S)=N\C3CCCCC3)CC2)c1C 13556478 CNGJXPZMLJLNFT-UHFFFAOYSA-N 331.529 4.044 30 50 EIEA CCOc1ccc2c(c1)C(=O)/C(=C/NCc1ccc(F)cc1)S2 103246560 FMAFWNCWBDBFEU-BOPFTXTBSA-N 329.396 4.144 30 50 EIEA O=C1/C(=C\c2nc(-c3ccccc3)c[nH]2)CCOc2ccc(F)cc21 170600439 XLLCXNZWAYROLZ-UVTDQMKNSA-N 334.350 4.265 30 50 EIEA CCN(C(=O)c1ccc(-n2nc(C)cc2C)cc1)c1ccc(C#N)cc1 174078772 CEUDIESZEUSMHM-UHFFFAOYSA-N 344.418 4.028 30 50 EIEA Cc1cc(CNc2nnc(-c3ccc4c(c3)CCC4)o2)ccc1C#N 253416007 JUWCMNYFWLPCJU-UHFFFAOYSA-N 330.391 4.018 30 50 EIEA COC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 3927798 XWFWMYFLNHTEBF-YFWFAHHUSA-N 330.468 4.308 30 50 EIEA C#CCN(Cc1nc(-c2ccc(OC)cc2)oc1C)C1CCCCC1 20782428 GQKIPECWBDDGFA-UHFFFAOYSA-N 338.451 4.427 30 50 EIEA Cc1cc2c(cc1O)NC(=O)C[C@@H]2c1ccc(-c2ccccc2C#N)o1 65419052 IQZHNRGMBSMZJW-INIZCTEOSA-N 344.370 4.306 30 50 EIEA CN1C(=O)/C(=C/c2ccc(O)cc2)S/C1=N/c1ccc(Cl)cc1 100987400 KKHJXFCUHRCMDK-QJKHVWQHSA-N 344.823 4.279 30 50 EIEA C[C@H]1CC(=O)C2=C(C1)Nc1nc3ccccc3n1[C@@H]2c1cccs1 9108970 KLSRWGIIRHEFOO-ADLMAVQZSA-N 335.432 4.366 30 50 EIEA C=CCC1(OC)CCN(C(=O)Nc2cc(F)ccc2Cl)CC1 95505177 AVCWINCMZXFOGV-UHFFFAOYSA-N 326.799 4.068 30 50 EIEA C#CCCC1(CCC(=O)N2CCCC[C@@H]2Cc2ccc(F)cc2)N=N1 952879730 GYTZQUQFQYVRHF-GOSISDBHSA-N 341.430 4.105 30 50 EIEA C#CCCC1(CCC(=O)N2CC[C@H](c3ccc(F)c(F)c3)[C@@H]2C)N=N1 1875382088 QGPCNAUNFRAJPL-ZFWWWQNUSA-N 345.393 4.025 30 50 EIEA OC(=Nc1ncc(C(F)(F)F)s1)N1CCC[C@H]1c1ccco1 328588583 JGPSFQAOGADSMQ-QMMMGPOBSA-N 331.319 4.138 30 50 EIEA Cc1nc(-c2cc(C(=O)[C@@H](C#N)c3nc4ccccc4[nH]3)co2)cs1 408512827 FCISXRNTIARTDP-GFCCVEGCSA-N 348.387 4.078 30 50 EIEA N#Cc1ccc(-c2ccc(OC(=O)/C=C/c3cncs3)cc2)cc1 2325748801 SGPKHGFWRADIBW-MDZDMXLPSA-N 332.384 4.301 30 50 EIEA C=CC[C@H](CC)NC(=O)Nc1ccc(NC(C)=O)cc1C(F)(F)F 253431517 RKDWEBAWOJGZNX-NSHDSACASA-N 343.349 4.140 30 50 EIEA CCc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C#N)c3N2)s1 2747887 NWPUUVVZNBQRDQ-CMPLNLGQSA-N 326.347 4.039 30 50 EIEA O=C(C[n+]1ccc(-c2cccc(Cl)c2)nc1)c1ccc(Cl)cc1 5714021 OTBKUZPFSGZKSZ-UHFFFAOYSA-N 344.221 4.226 30 50 EIEA O=[N+]([O-])c1cc2oc3c(c2c(C=Nc2ccccn2)c1O)CCCC3 252678636 GQILUKOQIXISMJ-UHFFFAOYSA-N 337.335 4.071 30 50 EIEA Cn1cc(/C=C2/S/C(=N/c3ccccc3)NC2=O)c2ccccc21 4117245 LUYZIUNYNIGVNL-GZTJUZNOSA-N 333.416 4.070 30 50 EIEA COc1ccccc1-c1ccc(C#N)c(SCc2ccncc2)n1 12371793 NCQKHQBESWMSES-UHFFFAOYSA-N 333.416 4.316 30 50 EIEA CC1(C)CC(=O)C(C(=O)Nc2ccccc2)=C(NCc2ccccc2)C1 100942042 WKCNRMGEYKUIRM-UHFFFAOYSA-N 348.446 4.058 30 50 EIEA CCOc1ccc(/C=N/n2c(-c3ccc(C)cc3)n[nH]c2=S)cc1 1240984 ZYOOZLMFCLBLJW-XDHOZWIPSA-N 338.436 4.197 30 50 EIEA O=C(/C=C\c1cccc(Br)c1)c1ccc([N+](=O)[O-])cc1 4582542 GXORKFLYXJALSM-WTKPLQERSA-N 332.153 4.253 30 50 EIEA CC(/C=C/c1ccccc1)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 4947932 IBKAGWRDYUUHDR-VGMCZUJFSA-N 326.312 4.004 30 50 EIEA C=CCCC(=O)N(CC)CC1CCN(CCc2ccccc2C)CC1 14955108 ZIDDVVUCRKQXOD-UHFFFAOYSA-N 342.527 4.064 30 50 EIEA Cc1sc(/N=C(\O)CN2CCC[C@@H](C)C2)nc1-c1ccccc1 51452616 SUUQNGSDHBCADQ-CYBMUJFWSA-N 329.469 4.438 30 50 EIEA CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC(=O)[C@@H]3[C@H]4CCC[C@]4(C)CC[C@H]32)C1 254405241 SDCOFNKFMXLZIF-CBMYKLCHSA-N 330.468 4.450 30 50 EIEA CCOC(=O)c1c(NC2=CC(=O)CCC2)sc2c1CCCCC2 4601581 DPFJZEFTMJLIEH-UHFFFAOYSA-N 333.453 4.243 30 50 EIEA Cc1ccccc1-c1cc[n+](CC(=O)c2cccc3ccccc23)cn1 6319285 GFMMHYBXHFLHPL-UHFFFAOYSA-N 339.418 4.381 30 50 EIEA Cc1c(Cn2ccnc2-c2cc(C#CCO)cs2)oc2ccccc12 82097792 LIQIJIOEWZDDOI-UHFFFAOYSA-N 348.427 4.058 30 50 EIEA C(=N/N=C(c1ccccc1)c1ccccc1)\c1ccc2c(c1)OCO2 27885 WVIVQQPBGCHCTI-HYARGMPZSA-N 328.371 4.287 30 50 EIEA COc1ccc(Nc2oc(COc3cccc(C)c3)nc2C#N)cc1 4058359 VAUQZYVHGDOEDQ-UHFFFAOYSA-N 335.363 4.186 30 50 EIEA C=CCc1cccc(C(C)C)c1NC(=O)N1CC[C@@H]([C@H]2CCOC2)C1 253427600 CUZZSSDGHPERLP-MSOLQXFVSA-N 342.483 4.429 30 50 EIEA CC(=O)c1cc(C#N)c(SCC(=O)c2ccc(Cl)cc2)nc1C 58941 BRRZLTCZTIHYCA-UHFFFAOYSA-N 344.823 4.093 30 50 EIEA CC/N=C1\S/C(=C/c2ccc(-c3ccccc3F)o2)C(=O)N1CC 4557764 SRBIKHJYVCOCMH-PDFVYNHPSA-N 344.411 4.398 30 50 EIEA Cc1ccccc1[C@@](C=O)(C[Si](C)(C)C)n1nnc2ccccc21 195780495 FDMBJCHOBMMWEH-LJQANCHMSA-N 337.499 4.020 30 50 EIEA N#C[C@@H]1CN(c2nc(C3CCCCC3)ns2)C[C@H]1c1ccccc1 333867575 RHUVBWQTMVHSJV-SJORKVTESA-N 338.480 4.329 30 50 EIEA COc1ccc(C(=O)C[n+]2ccc(/C=C/c3ccccc3)cc2)cc1 2684340 ARSNUBYPXZYATR-BQYQJAHWSA-N 330.407 4.036 30 50 EIEA N#Cc1ccsc1NC(=O)COc1ccc(Cl)c2ccccc12 5685544 ODCRBPBCKMMJMU-UHFFFAOYSA-N 342.807 4.444 30 50 EIEA CC(C)C(=O)Nc1c(C#N)sc(SCC#N)c1-c1ccccc1 4014219 FZEUJNCLNLJMBP-UHFFFAOYSA-N 341.461 4.497 30 50 EIEA C[C@H](NC=C1C(=O)CC(C)(C)CC1=O)C12CC3CC(CC(C3)C1)C2 100542128 CPACDKUABSUTFZ-JHMRYYBSSA-N 329.484 4.023 30 50 EIEA O=C(CC1=C(c2ccccc2)CCC1=O)Nc1ccnn1C1CCCC1 1506427334 IQPXVSPTKRVHOM-UHFFFAOYSA-N 349.434 4.144 30 50 EIEA CSc1ccccc1NC=C1C(=O)CC(c2ccccc2)CC1=O 432308 TYKZLHGUYARLFY-UHFFFAOYSA-N 337.444 4.420 30 50 EIEA O=[N+]([O-])c1ccc(-c2ccc(/C=N/Nc3nc(Cl)cs3)o2)cc1 5715729 LAKBLTGEEDFHEX-FRKPEAEDSA-N 348.771 4.411 30 50 EIEA Sc1nnc(-c2cccc(Cl)c2)n1/N=C/C=C/c1ccco1 6191592 CAWBPPIPRCVYLQ-BIDZZBNBSA-N 330.800 4.028 30 50 EIEA C=CCOc1ccccc1CN(CC)Cc1c2ccccc2nn1C 55369301 GCKMTAZZFUFPLW-UHFFFAOYSA-N 335.451 4.160 30 50 EIEA Cc1[nH]ccc1C(=O)Nc1cccc(OCc2cccc(C#N)c2)c1 175494428 MLQNVPNWDHYQKV-UHFFFAOYSA-N 331.375 4.026 30 50 EIEA N#Cc1cccc(C#N)c1Sc1nnc(-c2cc3ccccc3o2)o1 225512875 ZEASEGZMZRFCPU-UHFFFAOYSA-N 344.355 4.377 30 50 EIEA Cc1ccc(OCc2nc(C#N)c(N3Cc4ccccc4C3)o2)c(C)c1 1857798914 GDBXYABYZKJSQZ-UHFFFAOYSA-N 345.402 4.262 30 50 EIEA COC[C@@H](Nc1cc(C)c(C#N)c2nc3ccccc3n12)c1ccco1 170654205 ROEGAKRIHGKUTL-MRXNPFEDSA-N 346.390 4.060 30 50 EIEA Cc1nnc([C@@H](C)N[C@H](C)c2ccc(-c3cccc(C#N)c3)cc2)o1 328587187 DHSJOVRRJSEKHO-ZIAGYGMSSA-N 332.407 4.329 30 50 EIEA N#Cc1cccc(/C=C/C(=O)Nc2ccc(Oc3cccnc3)cc2)c1 2325732477 MFNIOGLAVVQLOT-IZZDOVSWSA-N 341.370 4.397 30 50 EIEA C=CCOC(=O)c1ccccc1C(=O)Nc1cccc2ccccc12 3127773 XQYYPMBTSRMUPH-UHFFFAOYSA-N 331.371 4.435 30 50 EIEA Cc1cccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(F)cc2)C3)c1 4914595 OWBBIUUXEPUDLS-AEFFLSMTSA-N 349.405 4.138 30 50 EIEA C=C(C)[C@@H]1CC(=O)[C@H](C)[C@H]([C@H]2CCc3cc(OC)ccc3C2=O)C1 248149553 AWFFMSDYWLBCOX-ALQDCCJHSA-N 326.436 4.248 30 50 EIEA CCOC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C 257346310 YAPZUKSWNYMANR-DLHQSYQFSA-N 330.468 4.308 30 50 EIEA COc1cccc([C@@H](CC(=O)c2ccc(Cl)cc2)C(C#N)C#N)c1 133184 ZJOCKWJYQSJGHO-GOSISDBHSA-N 338.794 4.369 30 50 EIEA C=C[C@H]([C@H](Nc1ccccc1)c1cccnc1)n1nnc2ccccc21 5517797 YWOBMXDCYMCZIO-TZIWHRDSSA-N 341.418 4.407 30 50 EIEA Fc1ccccc1/C=N/N1CCN(Cc2cccc3ccccc23)CC1 19772977 XWTLQJOAIDMEFS-LFVJCYFKSA-N 347.437 4.131 30 50 EIEA CCc1ccccc1OCc1cccc(B2OC(C)(C)C(C)(C)O2)c1 303244448 HBUTZZGTFLGXNV-UHFFFAOYSA-N 338.256 4.127 30 50 EIEA C#CCCC1(CCC(=O)N[C@H]2CCc3cccc4cccc2c34)N=N1 1875368693 LERJIORYNFAGAI-SFHVURJKSA-N 331.419 4.299 30 50 EIEA S=C(NCc1ccccc1)N/C(=N/c1ccccc1)c1ccccc1 2675040 DOOAKQCIBLSVRE-UHFFFAOYSA-N 345.471 4.429 30 50 EIEA COc1ccc(/C=C/C(=O)c2ccc(NC(=O)c3ccco3)cc2)cc1 4756413 CPGLFUPCBJEOPQ-AWNIVKPZSA-N 347.370 4.437 30 50 EIEA COc1cc(F)cc([C@H]2CCCN(C(=O)C3(C#N)CCCCC3)C2)c1 2325875443 RVONMWDDZIKTIH-HNNXBMFYSA-N 344.430 4.014 30 50 EIEA O=[N+]([O-])c1ccc(N/N=C\c2ccc3ccccc3c2)c([N+](=O)[O-])c1 32287274 MXCOSEWNVNDHAN-WQRHYEAKSA-N 336.307 4.102 30 50 EIEA Cc1cc(C)c(NC(=O)CSc2nc(C)cc(C)c2C#N)c(C)c1 37866379 MZRQLMRACLHEEB-UHFFFAOYSA-N 339.464 4.226 30 50 EIEA CCOc1cc(-c2cc(-c3cccc(F)c3)nc(N)c2C#N)ccc1O 67879220 GJPYOQPYRUCLQW-UHFFFAOYSA-N 349.365 4.113 30 50 EIEA CC1(C)CC(=O)C2=C(C1)NC(=S)[C@@H](C#N)[C@@H]2c1ccc(Cl)cc1 100363633 PZTQPAIVZBBREJ-WFASDCNBSA-N 344.867 4.137 30 50 EIEA C[C@H]1CCc2c(sc(NC(=O)CSc3ccccc3)c2C#N)C1 143021 HGCGXVIMGMKVHX-LBPRGKRZSA-N 342.489 4.475 30 50 EIEA COc1ccc(OC)c(/C=C/C(=O)c2cccc(Br)c2)c1 5068589 CPMZZJBBFINGEL-SOFGYWHQSA-N 347.208 4.362 30 50 EIEA Cc1ccc([C@@](C=O)(C[Si](C)(C)C)n2nnc3ccccc32)cc1 195819924 RFRKDANHOWNMGA-LJQANCHMSA-N 337.499 4.020 30 50 EIEA N#Cc1ccc(NC(=O)N2CCCC3(CCOCC3)C2)c2ccccc12 299800424 WIIBCSOTDJZEGX-UHFFFAOYSA-N 349.434 4.136 30 50 EIEA C[C@H](NC(=O)N(CCC#N)c1ccccc1F)[C@H](C)c1ccccc1 170616165 AWOFNOKAKIAHGH-HOTGVXAUSA-N 339.414 4.448 30 50 EIEA COC(=O)/C(=C\c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(C)=O 3106624 IOZPEGBGBVOSBX-ZROIWOOFSA-N 332.440 4.133 30 50 EIEA C=C[C@@H]([C@@H](Nc1ccccc1)c1cccnc1)n1nnc2ccccc21 5517782 YWOBMXDCYMCZIO-FPOVZHCZSA-N 341.418 4.407 30 50 EIEA C=CCN(Cc1ccc(C)s1)C(=O)c1c[nH]c(-c2ccccc2)n1 55167100 BFSGUODUWJLTJM-UHFFFAOYSA-N 337.448 4.275 30 50 EIEA C=CCC1(CC=C)CCCN1C(=O)CC(=O)Nc1ccc(C)cc1C 55359051 DDUFJOKLUMLORX-UHFFFAOYSA-N 340.467 4.145 30 50 EIEA N#C[C@H](C(=O)[C@@H]1C[C@H]1c1ccc(Cl)c(Cl)c1)c1ccccn1 230197905 MZANEIGGLAHDEH-XQQFMLRXSA-N 331.202 4.368 30 50 EIEA Cn1c([C@H](C#N)C(=O)c2coc(C3CCCCC3)n2)nc2ccccc21 330140260 WUMVJDAXUSELQH-CQSZACIVSA-N 348.406 4.099 30 50 EIEA C=C(C)Cn1c(SCCCC)nc2sc3c(c2c1=O)CCC3 2183023 MCLSPXGXKURZRL-UHFFFAOYSA-N 334.510 4.415 30 50 EIEA CCn1cc(CN(C)Cc2csc(-c3cccs3)n2)cc1C#N 72433553 RPCTXUOELFYJQJ-UHFFFAOYSA-N 342.493 4.197 30 50 EIEA Cc1cccc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)c1 4914609 OWBBIUUXEPUDLS-FUHWJXTLSA-N 349.405 4.138 30 50 EIEA C=C(C)CN(CC)C(=O)c1csc2nc(-c3cccc(F)c3)cn12 12300755 RKJUHLALCRGVHR-UHFFFAOYSA-N 343.427 4.240 30 50 EIEA CSc1ccccc1C(=O)[C@H]1CCCN(CC#Cc2ccccc2)C1 55060814 QSLSLXFOTHJLPP-IBGZPJMESA-N 349.499 4.355 30 50 EIEA C=CCS[C@@H](C)C(=O)Nc1ccccc1Sc1c(C)n[nH]c1C 55211364 XBTLQWFVMFERCO-ZDUSSCGKSA-N 347.509 4.424 30 50 EIEA Cc1cccc(CN(C(=O)c2ccc(C#CC(C)(C)O)cc2)C(C)C)c1 55271242 WIDHXQUAONDXHA-UHFFFAOYSA-N 349.474 4.168 30 50 EIEA C=CCN1C(=O)/C(=C/c2cc(Cl)cc(Cl)c2O)SC1=S 1203504 WYTHGJWEHGQBLR-YHYXMXQVSA-N 346.260 4.086 30 50 EIEA C=CCOC(=O)[C@@H]1CC=CC[C@@H]1C(=O)Nc1cccc2ccccc12 2913698 OLRXWLKBAIDFJP-ZWKOTPCHSA-N 335.403 4.090 30 50 EIEA C=CCN1C(=O)/C(=C\c2ccc(Cl)c(Cl)c2)SC1=S 12343672 MTKQSZBQFVLMLL-YRNVUSSQSA-N 330.261 4.381 30 50 EIEA N#Cc1ccc(Oc2cccc(NC(=O)c3ncoc3C3CC3)c2)cc1 339952147 VTLHMDRRPZXUDF-UHFFFAOYSA-N 345.358 4.468 30 50 EIEA C#CCCC1(CCC(=O)N2CC3(CCCC3)[C@@H]2c2ccco2)N=N1 952882302 UHULOVADWXZUGF-KRWDZBQOSA-N 325.412 4.079 30 50 EIEA CCOC(=O)c1ccc(N/C(C)=C/C(=O)c2ccc(OC)cc2)cc1 18212380 BJHCOFMDJLPOOS-BUHFOSPRSA-N 339.391 4.071 30 50 EIEA CCCOc1cc(B2OC(C)(C)C(C)(C)O2)cc(Cl)c1Cl 170017087 OKRLMNFUNDWRGV-UHFFFAOYSA-N 331.048 4.081 30 50 EIEA C[C@@H](Nc1cccc(OCc2cccc(C#N)c2)c1)c1cnccn1 184991940 QBODBVORBGXMSS-OAHLLOKOSA-N 330.391 4.100 30 50 EIEA CCSC1=N[C@@H](c2ccc(C)cc2)C2=C(N1)c1ccccc1C2=O 1406959 IYYIYOJUKRZBBK-KRWDZBQOSA-N 334.444 4.356 30 50 EIEA C=CCc1cc(C)ccc1OCCOCCN1C[C@@H](C)C[C@@H](C)C1 2822500 IYPCCJHKDZPMTL-KDURUIRLSA-N 331.500 4.097 30 50 EIEA CCCCC[C@H](O)/C=C/[C@H]1C(=O)C=C[C@H]1C/C=C\CCCC(=O)O 27642638 UQOQENZZLBSFKO-CMZRNJOUSA-N 334.456 4.056 30 50 EIEA in-vitro C[C@H]1CN(Cc2cn(C)nc2-c2ccc(C#N)cc2)[C@H]1c1ccccc1 245911366 FWXQGKRQZIYEKJ-KSFYIVLOSA-N 342.446 4.152 30 50 EIEA CC(C)c1nc2n(n1)CCC[C@@H]2/N=C(/O)N(C)[C@H](C)C1CCCCC1 328586296 UKSNJDKSHAZOHV-ZBFHGGJFSA-N 347.507 4.051 30 50 EIEA CN1CCC[C@H](C/N=C(/O)c2ncoc2C2CC2)[C@@H]1c1cccs1 328822558 GGLFSJBXCYKAJX-CZUORRHYSA-N 345.468 4.001 30 50 EIEA CC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 1772491738 DJPZSBANTAQNFN-ZJKGHYPUSA-N 330.468 4.450 30 50 EIEA biogenic Cc1cc(OCC(=O)Nc2ccc(CC#N)cc2)cc(C)c1Cl 37218 GORVHKPGJNUYQW-UHFFFAOYSA-N 328.799 4.040 30 50 EIEA COc1ccc(/C=N/NC(=S)Nc2ccc(C)cc2)c2ccccc12 256958 FHZQUXDLOUKPDJ-FYJGNVAPSA-N 349.459 4.477 30 50 EIEA O=C1CCCC2=C1[C@H](c1cccs1)CC(=O)N2c1ccccc1F 1079509 BZSUJOLHVPJFRZ-LBPRGKRZSA-N 341.407 4.415 30 50 EIEA Cn1c([C@@H](C#N)C(=O)c2cc3c(s2)CCCC3)nc2ccccc21 123439348 BFAVPFLBLVICRO-ZDUSSCGKSA-N 335.432 4.004 30 50 EIEA C[C@@H](c1ccc(Cl)cc1Cl)N(C)C(=O)c1cc(C#N)ccn1 253406059 VIEWLQNMYYQPIY-JTQLQIEISA-N 334.206 4.093 30 50 EIEA Cc1ccc(O[C@H](C)C/N=C(/O)C(C)(C)c2ccc(O)cc2)cc1 328594400 HYHNEHBMWRUBIJ-OAHLLOKOSA-N 327.424 4.402 30 50 EIEA C#CCOc1ccc(CNc2ccc(F)cc2)cc1Br 2846506 SPAQBBWIMCONME-UHFFFAOYSA-N 334.188 4.212 30 50 EIEA C=CC[C@]1(O)/C(=C/c2ccccc2)CC[C@]2(CCCO2)[C@@]12CCCO2 43763125 ACCJXSBECZTEEL-YMZWOVGZSA-N 340.463 4.269 30 50 EIEA Cc1cccc(SC2CCN(C(=O)c3ccc(C#N)cc3)CC2)c1 77439523 UJYPYSNPKYNAAH-UHFFFAOYSA-N 336.460 4.264 30 50 EIEA Nc1ccc(/C=C/C(=O)c2cccc(-c3ccncc3)c2)cc1[N+](=O)[O-] 2325730296 SYHYVPNWZNGCKA-FNORWQNLSA-N 345.358 4.135 30 50 EIEA COc1ccc(CC/N=C/c2ccc(Br)cc2)cc1OC 3122875 WLKBJRRHFQIRIJ-XDHOZWIPSA-N 348.240 4.128 30 50 EIEA CCc1ccc(C=NN2CCN(Cc3ccc(C)cc3C)CC2)cc1 244817152 SVADOTKRZCVIMD-UHFFFAOYSA-N 335.495 4.018 30 50 EIEA CCn1ncc(Br)c1/C=C/C(=O)c1ccc(Cl)cc1 6490037 CPXOHXDEFRZLFE-BQYQJAHWSA-N 339.620 4.215 30 50 EIEA CCC[C@H]1CCc2c(sc(NC(=O)c3ccncc3)c2C#N)C1 13327323 UXXSKBUKNHQVEQ-LBPRGKRZSA-N 325.437 4.172 30 50 EIEA C=CCn1c(CC(C)C)nnc1SCC(=O)c1ccc(Cl)cc1 6701180 CMNHNIASEHIOHE-UHFFFAOYSA-N 349.887 4.291 30 50 EIEA C[C@@](O)(C/N=C(/O)c1ccc(Cl)c(N)c1Cl)C1CCCCC1 330467482 YCYRKJFGEFFXGA-MRXNPFEDSA-N 345.270 4.212 30 50 EIEA CCCC(=O)C1=C(N2CCCC2)C[C@@H](C[C@@H](C)SCC)CC1=O 287484 MDCRZNOMFMQRMO-HUUCEWRRSA-N 337.529 4.216 30 50 EIEA Cc1c(Cc2ccc(Cl)cc2)c(N)n2c(nc3ccccc32)c1C#N 390685 ZHMDMQAHQIZXLI-UHFFFAOYSA-N 346.821 4.494 30 50 EIEA CCCCCCCCOC(=O)CCn1c(=O)sc2ccccc21 100700914 YXMKGQYXKNMKLD-UHFFFAOYSA-N 335.469 4.357 30 50 EIEA COc1ccc(C(=O)/C=C/c2ccccc2Br)c(OC)c1 4010111 ULOVNABNBPINDW-JXMROGBWSA-N 347.208 4.362 30 50 EIEA N/C(Cc1cccc2ccccc12)=N\OC(=O)c1cccc(Cl)c1 4915054 RRFNLHYHUALKIW-UHFFFAOYSA-N 338.794 4.165 30 50 EIEA Cc1[nH]n(-c2ccccc2)c(=O)c1/N=C/c1ccccc1C(F)(F)F 5677528 JYNFTWJXPCZBAD-SSDVNMTOSA-N 345.324 4.243 30 50 EIEA N#Cc1cc(Br)ccc1OC(C(F)(F)F)C(F)(F)F 169725885 SVJKTKIKPTZHSL-UHFFFAOYSA-N 348.040 4.193 30 50 EIEA Cc1noc([C@H]2CCCCN2Cc2ccc(-c3ccccc3C#N)o2)n1 216419052 WKNUKMHZBCUGKU-GOSISDBHSA-N 348.406 4.237 30 50 EIEA Cc1ccc(N=C(O)[C@H]2CCO[C@@H]2c2cnn(C(C)C)c2)cc1F 328623721 JITODRQPZSFVQZ-DOTOQJQBSA-N 331.391 4.277 30 50 EIEA COc1ccc(-c2nc(COc3cccc(C#N)c3)c(C)o2)c(F)c1 67871500 KHYUZPOAPWZUMB-UHFFFAOYSA-N 338.338 4.248 30 50 EIEA N#Cc1cc(-c2nc(-c3cccc(F)c3)no2)ccc1N1CCCC1 115179154 GCXMEFLDYQMXAO-UHFFFAOYSA-N 334.354 4.015 30 50 EIEA COc1ccc([C@H]2C[C@H]2c2nc(C#N)c(NCc3ccccc3)o2)cc1 1857798918 GHEUJUBHCOIIFT-QZTJIDSGSA-N 345.402 4.438 30 50 EIEA O=[N+]([O-])c1ccc(N/C(S)=N\CCc2ccc(Cl)cc2)cc1 13483161 VHWMYOVHNKVDMK-UHFFFAOYSA-N 335.816 4.189 30 50 EIEA CCCCOc1ccc2cc(B3OC(C)(C)C(C)(C)O3)ccc2c1 169745975 JICBTICLFXGOFE-UHFFFAOYSA-N 326.245 4.318 30 50 EIEA Cc1c([C@H]2OCC[C@@H]2/C(O)=N/Cc2ccc3ccccc3c2)cnn1C 328608860 BNDVMDYKXBRLJZ-ICSRJNTNSA-N 349.434 4.116 30 50 EIEA CC1=C(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(C)(C)CCC1 4600401 ONVAZOFSMZWKGM-LICLKQGHSA-N 332.360 4.427 30 50 EIEA O/C(=N/Cc1cnc(-c2ccc(Cl)cc2)s1)c1ccnc(O)c1 330032274 KSXZFKDEVPPOLG-UHFFFAOYSA-N 345.811 4.069 30 50 EIEA C[C@H](NC(=O)c1scnc1C1CCCC1)c1ccc(C#N)cc1 225584441 SBPLANMHIPIONY-LBPRGKRZSA-N 325.437 4.163 30 50 EIEA O=C1CCCC2=C1C(c1ccc(O)c(Cl)c1)C1=C(CCCC1=O)O2 310705 FKIDOPRASAVXIX-UHFFFAOYSA-N 344.794 4.174 30 50 EIEA Sc1nnc(-c2ccc(Cl)cc2)n1/N=C/c1ccccc1Cl 2308127 UPKZPSWHNGTULU-GIJQJNRQSA-N 349.246 4.423 30 50 EIEA O=C(C[n+]1ccc(-c2ccncc2)cc1)c1cccc2ccccc12 6277078 IVYWPVAQZOEFDO-UHFFFAOYSA-N 325.391 4.072 30 50 EIEA N#Cc1ccc(NCCOC(=O)Cc2c(Cl)cccc2Cl)cc1 952876358 OAPUSELAWVMSCY-UHFFFAOYSA-N 349.217 4.063 30 50 EIEA O=C1/C(=C/c2cc(Cl)cc([N+](=O)[O-])c2O)Sc2ccccc21 198703 LGQDEBRMTMHQAJ-MLPAPPSSSA-N 333.752 4.283 30 50 EIEA Cn1/c(=N/N=C/c2c(O)ccc3ccccc23)sc2ccccc21 12570162 VADMIUVCICMQLO-DAEVNUGZSA-N 333.416 4.033 30 50 EIEA COc1ccccc1[C@@H]1C[C@@H]1C(=O)[C@H](C#N)c1nc2ccccc2s1 248249134 OFGDDQKGRBRAEO-KKUMJFAQSA-N 348.427 4.285 30 50 EIEA Cc1noc2ncc(/C(O)=N/[C@@H]3CC[C@@H](c4ccc(F)cc4)C3)cc12 329926736 WKXDRNWUPOFMDL-CZUORRHYSA-N 339.370 4.311 30 50 EIEA N#C[C@@H](Cc1ccccc1)NC(=O)c1ccc2c(c1)Cc1ccccc1-2 1875363313 IAMNCOGJEOSIMQ-HXUWFJFHSA-N 338.410 4.122 30 50 EIEA O=C(/C=C/c1ccc2c(c1)OCO2)c1ccc(Br)cc1 4582831 VSCQVUUNFUZOBZ-LREOWRDNSA-N 331.165 4.074 30 50 EIEA Sc1nnc(-c2ccccc2Cl)n1/N=C/C=C/c1ccco1 6192628 QFMFTZZSXAUUED-AHEHSYJASA-N 330.800 4.028 30 50 EIEA Cc1cccc([C@@H]2C3=C(CCCC3=O)N=C3c4ccccc4C(=O)[C@@H]32)c1 19758147 ZXQIBROJZVFLES-TZIWHRDSSA-N 341.410 4.401 30 50 EIEA C=CCN(Cc1ccccc1C)C(=O)Cc1ccc(O)c(Cl)c1 55327339 STYGRBIBYJLZJE-UHFFFAOYSA-N 329.827 4.111 30 50 EIEA CN(Cc1ccsc1)Cc1cn(CCC#N)nc1-c1ccccc1 120453917 IBPQXSRJRFZAQY-UHFFFAOYSA-N 336.464 4.157 30 50 EIEA CC1(C)OB(c2ccc(/C=N/C3CCCCCC3)cc2)OC1(C)C 169974905 DAJPGJQEVFIZDH-PXLXIMEGSA-N 327.277 4.128 30 50 EIEA C[C@H](c1cccc(CN2CCC(C#N)(c3ccccc3)CC2)c1)N(C)C 216432327 UWTGUAOTQRAKMW-LJQANCHMSA-N 347.506 4.367 30 50 EIEA C#CCOc1ccc(/C=C2\SC(=O)N(CCCC)C2=O)cc1Cl 2817389 VBGSWDSTBHYCCB-PTNGSMBKSA-N 349.839 4.188 30 50 EIEA N#CCc1ccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCCC2)cc1 2837016 JQRRKKKLXADMFT-UHFFFAOYSA-N 349.390 4.111 30 50 EIEA CC1(C)CC(=O)C2=C(C1)NC(=S)[C@@H](C#N)[C@H]2c1ccc(Cl)cc1 100363629 PZTQPAIVZBBREJ-SWLSCSKDSA-N 344.867 4.137 30 50 EIEA COC(=O)[C@@H]1CC[C@@H]2[C@H]3C(=O)C=C4C=CCC[C@@]4(C)[C@@H]3CC[C@@]12C 257346515 NYAVTQHXZMLSRY-GELWCVDJSA-N 328.452 4.084 30 50 EIEA OC(=Nc1ncc(C(F)(F)F)s1)N1CCC[C@@H]1c1ccco1 328588582 JGPSFQAOGADSMQ-MRVPVSSYSA-N 331.319 4.138 30 50 EIEA Cc1ccc(-c2c(C)sc(NC(=O)[C@@H]3CCCO3)c2C#N)cc1 13327719 UQIMHCXEXYZOLW-HNNXBMFYSA-N 326.421 4.021 30 50 EIEA C=CCN1C(=O)S/C(=C\c2ccc(-c3cccc(F)c3)o2)C1=O 981211 DOPRHBOLQXOIQW-GDNBJRDFSA-N 329.352 4.308 30 50 EIEA C=CCC(=O)N1CCC[C@@H](CCc2ccccc2C(F)(F)F)C1 11997644 NHIPRRLWXYOAPU-AWEZNQCLSA-N 325.374 4.453 30 50 EIEA CCc1ccc(-c2c(C)sc(NC(=O)[C@H]3CCCO3)c2C#N)cc1 13328080 RKQBZFRRSLFTAR-MRXNPFEDSA-N 340.448 4.275 30 50 EIEA C=CC[C@H]1C=C(C)C[C@H](CC=C)N1Cc1ccccc1OCC(=O)O 55088216 RACKIAFOJUFKJX-OALUTQOASA-N 341.451 4.191 30 50 EIEA COc1ccc([C@@H]2C[C@@H]3CC[C@H](C2)N3C(=O)c2ccccc2C#N)cc1 102707964 YOMXBZOEGGDXGK-REPLKXPHSA-N 346.430 4.118 30 50 EIEA Cc1ccoc1/C(O)=N/CCC/N=C(/O)[C@H](c1ccncc1)C(C)C 328593219 LQNWYWWBZXYNEM-INIZCTEOSA-N 343.427 4.074 30 50 EIEA CC[C@H](C)Oc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1OC 92163 VISAXFSFKOPNLD-ZDUSSCGKSA-N 336.387 4.335 30 50 EIEA Sc1nnc(-c2ccccc2Cl)n1/N=C/c1ccccc1Cl 2509406 OHQSFZHLLCFMMS-GIJQJNRQSA-N 349.246 4.423 30 50 EIEA CN(C(=O)c1csc(-c2cc3ccccc3o2)n1)C1(C#N)CCC1 169983867 NCVQLQXVRNAEDS-UHFFFAOYSA-N 337.404 4.075 30 50 EIEA N#CC1(CCCSc2nccn2-c2cccc(F)c2)CCOCC1 241316674 LTYITBDBEQHRBW-UHFFFAOYSA-N 345.443 4.204 30 50 EIEA CCOc1ccc([C@H](CC(=O)c2ccccc2)C(C#N)C#N)cc1OC 377306 JRPZCZOOSRRHQV-SFHVURJKSA-N 348.402 4.114 30 50 EIEA Cc1ccccc1SC1CCN(C(=O)c2ccccc2C#N)CC1 77356808 RYJPSDSZHVVWFX-UHFFFAOYSA-N 336.460 4.264 30 50 EIEA COc1cc2c(cc1NC(=O)c1cc(C#N)c[nH]1)oc1ccccc12 177487496 WKNRCOZSQBCLCT-UHFFFAOYSA-N 331.331 4.047 30 50 EIEA COc1ccc(/C(C)=N/Nc2nc(C)cc(-c3ccccc3)n2)cc1 4348582 PRLFTRPRRKDIAZ-HZHRSRAPSA-N 332.407 4.297 30 50 EIEA COc1cc(C)c(-c2cccc(C(=O)N3CCC[C@H](C#N)C3)c2)cc1C 426720010 RQYXZYCXFMXAPH-QGZVFWFLSA-N 348.446 4.355 30 50 EIEA CN1C=CC(=CC2=CC(=C3C(=O)c4ccccc4C3=O)CCC2)C=C1 685944323 DAOYFAPDVDKEIX-UHFFFAOYSA-N 329.399 4.372 30 50 EIEA CCOC(=O)CSc1nc(C2CC2)cc(-c2ccccc2)c1C#N 67481 GQJIMNMHJRWNQD-UHFFFAOYSA-N 338.432 4.153 30 50 EIEA C=C(C)CSc1nc2sc3c(c2c(=O)n1CC(=C)C)CCC3 440729 KTGARERDBKGCEI-UHFFFAOYSA-N 332.494 4.191 30 50 EIEA COc1ccc(NC(=S)N/N=C(C)/C=C/c2ccccc2)cc1 25758222 URTHRIQCTIGAJI-JWEYOLHDSA-N 325.437 4.071 30 50 EIEA C=CCn1cc(CN(Cc2cccnc2)Cc2ccsc2)c(C)n1 55074737 AMTVMTFGQJPBMU-UHFFFAOYSA-N 338.480 4.036 30 50 EIEA CC(C)C[C@@H]1CC(=O)Oc2ccc3c(c21)O/C(=C\c1cccnc1)C3=O 218047377 XEUJTYPMRZHBQW-KDVQLTRESA-N 349.386 4.137 30 50 EIEA biogenic COc1cc(C#N)cc(Br)c1OCc1cccc(F)c1 1059281 LQDAQBRKTSFRKS-UHFFFAOYSA-N 336.160 4.047 30 50 EIEA CC(/C=N/Nc1nnc2c(n1)[nH]c1ccccc12)=C\c1ccccc1 15015489 UIIQFKYDNCNHOM-SUZRTUOYSA-N 328.379 4.007 30 50 EIEA N#CC1(c2nc(-c3ccsc3C(F)(F)F)no2)C[C@H]2C[C@@H]2C1 2325777087 CBLKJVHELBBDID-HTQZYQBOSA-N 325.315 4.008 30 50 EIEA Cc1sc(-c2c(C#N)c(N)nc3c2CCCC3)cc1Br 19757433 FUJWAEFBPHGTOA-UHFFFAOYSA-N 348.269 4.214 30 50 EIEA COc1ccc([C@@H]2CC(=O)C=C(Nc3ccc([N+](=O)[O-])cc3)C2)cc1 4741413 FWLNTIXIXWTFFC-AWEZNQCLSA-N 338.363 4.046 30 50 EIEA CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N1C(=O)c3ccccc3[C@H]21 8671444 NVMSWIDDCFQLBN-HXUWFJFHSA-N 344.414 4.457 30 50 EIEA Cc1cc2c(c(C)c1Cl)C(=O)/C(=C/c1ccc(C(=O)O)cc1)O2 299738200 IXXHFIABSQIWSS-ZSOIEALJSA-N 328.751 4.271 30 50 EIEA C=CCOc1c(Cl)cc(CNCc2ccc(OC)cc2)cc1OC 4869363 PJWDMEHMBXYMGP-UHFFFAOYSA-N 347.842 4.212 30 50 EIEA CCc1n[nH]c(=S)n1/N=C/c1c(Cl)ccc(Cl)c1Cl 5686827 HLXSRCQDDLAQRM-PJQLUOCWSA-N 335.647 4.345 30 50 EIEA CCCCCCCCCOc1ccc(/C(C)=N\NC(N)=S)cc1 100471020 RIPRNAROYJVUMZ-HKWRFOASSA-N 335.517 4.373 30 50 EIEA Cc1cc(C)c(NC(=O)N2CCC(C#N)(c3ccccc3)CC2)c(C)n1 299783864 YTLVSIIIRAYDBA-UHFFFAOYSA-N 348.450 4.096 30 50 EIEA CN1C=CC=C/C1=C/C1=CC(=C2C(=O)c3ccccc3C2=O)CCC1 685944398 HNJTUJFDVXABBF-VKAVYKQESA-N 329.399 4.372 30 50 EIEA Cn1cc(C(=O)/C=C/c2ccc(COc3cccc(Cl)c3)o2)cn1 6925525 RDADQRGZDDODAZ-BQYQJAHWSA-N 342.782 4.142 30 50 EIEA N#Cc1ccc2c(c1)CCCC[C@@H]2NC[C@@]1(CO)C[C@H]1c1ccccc1 353627375 KEALUHNNVPOVHJ-RJGXRXQPSA-N 346.474 4.082 30 50 EIEA C=CCSc1nc2sc3c(c2c(=O)n1CC(=C)C)CCCC3 2182996 RWOWXJFCVOZFHS-UHFFFAOYSA-N 332.494 4.191 30 50 EIEA C=CCc1cc(Cl)ccc1OCCOCCN1CCCCCC1 2838827 ZIMQOGAPUJBBBB-UHFFFAOYSA-N 337.891 4.340 30 50 EIEA C=CCOc1ccccc1CN1CCN(C/C=C/c2ccccc2)CC1 19634524 BYNZQDIVKDEEJZ-DHZHZOJOSA-N 348.490 4.082 30 50 EIEA Cc1ccc2c(c1)nc(C/N=C(/O)Nc1ccsc1Cl)n2C 330032512 OTSQHPYCAUFWIL-UHFFFAOYSA-N 334.832 4.123 30 50 EIEA CC(/C=N/n1c(-c2ccccc2F)n[nH]c1=S)=C\c1ccco1 5665540 OPEMMZTXERAWRX-SLCIPMMZSA-N 328.372 4.277 30 50 EIEA N#Cc1cccc(C(=O)N2CCC[C@H](CCc3ccc(F)cc3)C2)c1 71750296 ZKXHADHRSMHSHY-QGZVFWFLSA-N 336.410 4.182 30 50 EIEA COc1ccc([C@@H](C#N)N2N=C(C)C[C@H]2c2ccccc2)cc1OC 239231227 VEBXWEIDCNURCO-ZWKOTPCHSA-N 335.407 4.091 30 50 EIEA C=CCc1cccc2cc(C(=O)N[C@H](C)c3ccccc3)c(=O)oc12 105751 PNHQCDKQSDBGIV-CQSZACIVSA-N 333.387 4.013 30 50 EIEA Cc1ccc(NC(=O)c2cc(C)n(-c3ccc(C#N)cc3)c2C)c(C)n1 130803412 SBGQJNAQRJNJEO-UHFFFAOYSA-N 344.418 4.230 30 50 EIEA CC(=O)O[C@@H]1CC[C@@H]2[C@@H]3[C@H](CC[C@@]12C)[C@@H]1CCC(=O)C=C1C[C@H]3C 257356535 IVCRCPJOLWECJU-WSDIJEAMSA-N 330.468 4.306 30 50 EIEA CC(=O)[C@@]12O[C@]1(C)C[C@@H]1[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 1772491570 DVBAEBPCDUVZPB-ASISCSHQSA-N 342.479 4.245 30 50 EIEA COc1ccc(-c2cc(-c3ccccc3)c(C#N)c([S@@](C)=O)n2)cc1 6682073 IPWIMNYYYMAPFC-VWLOTQADSA-N 348.427 4.033 30 50 EIEA CCN(C(=O)[C@H]1CCCc2cccnc21)c1ccc(C#N)c(Cl)c1 239367125 AHPVWZSRAVVKHT-INIZCTEOSA-N 339.826 4.080 30 50 EIEA C=C(C)Cn1c([C@@H]2CC(=O)N(c3ccccc3)C2)nc2ccccc21 572342 NDSYDIWHFPPIDC-MRXNPFEDSA-N 331.419 4.133 30 50 EIEA C=CCc1cc(CN2CCCC[C@H]2c2nc(C)no2)ccc1OCC 55053866 LWLVSSNIGSPNSG-SFHVURJKSA-N 341.455 4.232 30 50 EIEA CCCC[C@H](c1cccnc1)N(C)C(=O)NCc1ccc(C#N)cc1 534648577 GIVPOYJXZNGLEE-LJQANCHMSA-N 336.439 4.026 30 50 EIEA N#Cc1ccc(CSc2nc3ccc(Br)cc3[nH]2)cc1 317667 SRBGKBSQPJDWHR-UHFFFAOYSA-N 344.237 4.489 30 50 EIEA C=CCOc1ccc(/C=C2\N=C(c3cccc(Cl)c3)OC2=O)cc1 2844312 VUZOYUPRVLFUHR-BOPFTXTBSA-N 339.778 4.249 30 50 EIEA C=C(C)[C@@H]1CC=C(CN2CCc3cc(OC)c(OC)cc3C2)CC1 4987599 LBURCMZXGXUKNQ-QGZVFWFLSA-N 327.468 4.365 30 50 EIEA N#C[C@H](c1ccccc1)[C@H]1CCCN1C(=O)Nc1ccc2c(c1)CCC2 437596638 ZYMGLWOOAWUHKN-NHCUHLMSSA-N 345.446 4.479 30 50 EIEA O=C(COc1ccc(Cl)cc1)ON=C1C2CC3CC(C2)CC1C3 79948 VGOXXXCWCFOGHN-UHFFFAOYSA-N 333.815 4.074 30 50 EIEA Cc1noc(C)c1C(=O)Nc1sc(C)c(-c2ccccc2)c1C#N 1055740 TZPMWECWAREQGV-UHFFFAOYSA-N 337.404 4.452 30 50 EIEA Cc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(F)cc2)C3)cc1 4843293 DHVMMCSPYVDZIK-AEFFLSMTSA-N 349.405 4.138 30 50 EIEA CC1(C#N)CCN(C(=O)Nc2nc([C@@H]3C[C@H]4CC[C@H]3C4)cs2)CC1 282900797 CBSMZUPMGXFKHA-MELADBBJSA-N 344.484 4.204 30 50 EIEA COc1ccc(CC(=O)Nc2ccc(C3(C#N)CCCC3)cc2)cc1 616468 FKXBEEGFQOZIIF-UHFFFAOYSA-N 334.419 4.212 30 50 EIEA Cn1ccc2cc(-c3cccc(C(=O)N4CCC[C@@H](C#N)C4)c3)ccc21 426635305 IZXCBQIRGGUCNB-INIZCTEOSA-N 343.430 4.221 30 50 EIEA N#Cc1c(Cl)nc(-c2cccnc2)nc1-c1ccc(Cl)cc1 1393393 AVWBORVPDMRUBE-UHFFFAOYSA-N 327.174 4.384 30 50 EIEA C=CCn1c(CCn2c3ccccc3c3ccccc32)n[nH]c1=S 5830976 SEGJYUDMAPFJDH-UHFFFAOYSA-N 334.448 4.477 30 50 EIEA COc1ccc([C@@H]2C[C@@H]3CC[C@H](C2)N3C(=O)c2ccc(C#N)cc2)cc1 102603074 HAFZJRNCOMKDSB-ACDBMABISA-N 346.430 4.118 30 50 EIEA N#C[C@@H](C(=O)c1cc2c(s1)CCCCC2)c1cnc2ccccc2n1 191001966 IWVFLFKZNWMUJD-CQSZACIVSA-N 347.443 4.450 30 50 EIEA C=CCOc1c(Cl)cc(C(=S)N2CCCC2)cc1OCC 2866353 WRKUVZCQTPVKTF-UHFFFAOYSA-N 325.861 4.075 30 50 EIEA N#Cc1cccc(CN2C[C@@H](C(F)(F)F)C[C@@H](C(F)(F)F)C2)c1 170651986 QKVSBSBKCMHKIS-BETUJISGSA-N 336.279 4.121 30 50 EIEA CC(=O)N[C@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 257358206 SDLZQPJEYFVSOQ-SQDPYLFBSA-N 329.484 4.023 30 50 EIEA COc1ccc2c(c1)OCC/C(=C\c1ccc(O[C@@H](C)C#N)cc1)C2=O 364936190 FNLUPPHBRQGSCP-LUYJPIOASA-N 349.386 4.035 30 50 EIEA Cc1nc2ccccc2nc1N/N=C/c1ccc(Br)cc1 4085218 FSSAILMYUGHFFB-VCHYOVAHSA-N 341.212 4.147 30 50 EIEA C=CCN(Cc1ccc(OCC)c(CO)c1)Cc1ccccc1C 55393499 ZPLUFSOZWBYWCO-UHFFFAOYSA-N 325.452 4.074 30 50 EIEA CC(C)C[C@H]1CC(=O)Oc2ccc3c(c21)O/C(=C\c1cccnc1)C3=O 218047455 XEUJTYPMRZHBQW-DUPVFGOHSA-N 349.386 4.137 30 50 EIEA biogenic C(=N/Nc1nnc2c(n1)[nH]c1ccccc12)\c1ccc2ccccc2c1 4587362 LMFPQJWNELJWOC-CIAFOILYSA-N 338.374 4.105 30 50 EIEA Cc1ccc(-c2cn[nH]c2[C@@H]2CCCN(c3cccc(C#N)n3)C2)cc1 67542118 NFUATLKSUTZFLY-QGZVFWFLSA-N 343.434 4.036 30 50 EIEA Cc1cc(Br)ccc1N(C)C(=O)c1cccc(CC#N)c1 194450525 XEZQSBANLOOCQC-UHFFFAOYSA-N 343.224 4.100 30 50 EIEA COc1ccc(NC2=C(C(=O)C(F)(F)F)CCCC2)cc1OC 22135462 PJWSDLSNILQCTL-UHFFFAOYSA-N 329.318 4.075 30 50 EIEA C=CCN1CCc2c(cc(O)c(O)c2Cl)[C@@H](c2cccc(C)c2)C1 7992840 HLNOXCRCYMOMLA-QGZVFWFLSA-N 343.854 4.236 30 50 EIEA in-vitro [N-]=[N+]=Nc1cc(N=[N+]=[N-])c2c(c1)[S@](=O)N(c1ccccc1)C2=O 250842411 GCUSKPJMBQBJAN-QHCPKHFHSA-N 325.313 4.253 30 50 EIEA C#CCCC1(CCC(=O)N2CCC[C@]2(C)Cc2ccccc2F)N=N1 952879914 HYNKWSKTWJXVTO-LJQANCHMSA-N 341.430 4.105 30 50 EIEA Cn1ccc([C@@H](/N=C(/O)Cc2cccs2)c2ccc(Cl)cc2)n1 328587424 QGSXWCONEDLMNT-KRWDZBQOSA-N 345.855 4.424 30 50 EIEA Cc1cccc(CC(O)=Nc2cccc3c2OCC[C@H]3O)c1Cl 328588334 NWCRFXPUIZFEAK-OAHLLOKOSA-N 331.799 4.295 30 50 EIEA C[C@@H](c1cccc(C#N)c1)N1CCC[C@@H](c2cc(C(F)(F)F)n[nH]2)C1 332266449 FTMGRLVIAPRNBU-SWLSCSKDSA-N 348.372 4.241 30 50 EIEA CCc1ccc(CN/C=C/C(=O)c2ccc(Br)cc2)cc1 17489477 SOBZCOXJVNPSBE-VAWYXSNFSA-N 344.252 4.498 30 50 EIEA C[C@H](c1cccc(C#N)c1)N1CCC[C@H](c2ncc(C(F)(F)F)[nH]2)C1 277727024 GRDSOFZXFLKMJT-DOMZBBRYSA-N 348.372 4.241 30 50 EIEA N#C[C@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 2585701 YAXKYRCLGPDXMX-OAHLLOKOSA-N 332.403 4.314 30 50 EIEA C=C(C)COc1ccc(NC(=O)N2CCCC[C@@H]2CCOC)cc1 96139022 VRAYQHSKUCKJNX-QGZVFWFLSA-N 332.444 4.064 30 50 EIEA Cc1nnc([C@H](C)N[C@@H](C)c2ccc(-c3cccc(C#N)c3)cc2)o1 328587184 DHSJOVRRJSEKHO-KBPBESRZSA-N 332.407 4.329 30 50 EIEA C[C@@H](C#N)CN(C)C[C@@H]1CCCO[C@H]1c1ccc(C(F)(F)F)cc1 408519005 RHPGKTCFBXZCLL-QRTARXTBSA-N 340.389 4.265 30 50 EIEA C=CCc1cccc2cc(C(=O)NCCC3=CCCCC3)c(=O)oc12 105763 DJMBEBMYQHKRGD-UHFFFAOYSA-N 337.419 4.142 30 50 EIEA biogenic CCCCC#Cc1ccc(NS(=O)(=O)Cc2ccccc2)cc1 3997442 LKEKKRCXOFIQDL-UHFFFAOYSA-N 327.449 4.170 30 50 EIEA Cc1nc(-c2ccc(C(=O)N(C)c3cccc(C#N)c3)cc2)cs1 253430171 DTYGAKRNFBQCMT-UHFFFAOYSA-N 333.416 4.267 30 50 EIEA O=C1C(=Cc2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)c2ccccc21 63130 KBRIBOGYMBDVCO-UHFFFAOYSA-N 345.310 4.317 30 50 EIEA CC(C)(C)c1cc(/C=N/Nc2ncccn2)cc(C(C)(C)C)c1O 3978814 LWSQIDBDXHIJLB-WSDLNYQXSA-N 326.444 4.223 30 50 EIEA CC(Nc1cccc(C(F)(F)F)c1)=C1C(=O)c2ccccc2C1=O 441852 RXNHSHJINXXUPK-UHFFFAOYSA-N 331.293 4.471 30 50 EIEA C=CCn1c(=S)[nH]c2sc3c(c2c1=O)CCc1ccccc1-3 6492916 IJMQQFJWUWUEQI-UHFFFAOYSA-N 326.446 4.072 30 50 EIEA C[C@H]1CCC[C@H](OCc2cccc(N=C(O)N3CCCOCC3)c2)C1 328587095 XWWWHNFRJRSFPS-LPHOPBHVSA-N 346.471 4.050 30 50 EIEA S=c1[nH]nc(-c2ccco2)n1/N=C/c1ccc(Cl)cc1Cl 1297055 DBSYGLWXNBYGDV-FRKPEAEDSA-N 339.207 4.390 30 50 EIEA Cn1nccc1C(=O)/C=C\c1ccc(COc2ccc(Cl)cc2)o1 6925476 LERKYBMZKPEIED-HJWRWDBZSA-N 342.782 4.142 30 50 EIEA N#C[C@H](C(=O)c1nc(-c2ccccc2)oc1C1CC1)c1ccccn1 121243492 FJTTYYXUIMMTFP-HNNXBMFYSA-N 329.359 4.104 30 50 EIEA CSc1ccc(C(=O)[C@H](C#N)c2nc3ccccc3n2C(F)F)o1 171960287 NXXFVAQZRCKNKU-VIFPVBQESA-N 347.346 4.236 30 50 EIEA C[C@@]12CCC3=CC(=O)CC[C@]3(C)[C@H]1CC[C@]1(C)[C@H](C(=O)CO)CC[C@H]21 1857533485 OZKHZCRNQRVNGM-TTYPEODASA-N 344.495 4.086 30 50 EIEA N#Cc1c(NC(=O)CSc2ccccc2)sc2c1CCCC2 295754 QLVVZECZULJDCA-UHFFFAOYSA-N 328.462 4.229 30 50 EIEA COc1ccc(/C=C/C(=O)c2cc(Br)ccc2O)cc1 4252503 PFXXEJPIWIZMBL-XBXARRHUSA-N 333.181 4.059 30 50 EIEA C#CCCC1(CCC(=O)N(Cc2ccccc2)c2nccs2)N=N1 2325892137 ASBCHIMVZVSNGD-UHFFFAOYSA-N 338.436 4.032 30 50 EIEA CCCc1ccc(S(=O)(=O)N/N=C2/C[C@H](C)CC(C)(C)C2)cc1 17070780 MUKVCTOLQURHSR-DNQHLSNTSA-N 336.501 4.120 30 50 EIEA CCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(C)cc2)c1 5906924 LKHYXRWFUHYPJN-XDHOZWIPSA-N 338.436 4.197 30 50 EIEA O=C1C(=Nc2ccc(Cl)c(Cl)c2)c2cccc3c2N1CCC3 252677927 BFKLAHMEVQCWKD-UHFFFAOYSA-N 331.202 4.407 30 50 EIEA C=CC[C@H](CC)/N=C(/O)Nc1cccc2c1CN(c1nccs1)C2 328588501 RETUTMPKWFMVGO-AWEZNQCLSA-N 342.468 4.344 30 50 EIEA N#C[C@@](CCc1ccc(Cl)cc1)(Cn1cncn1)c1ccccc1 2382735 RQDJADAKIFFEKQ-IBGZPJMESA-N 336.826 4.026 30 50 EIEA biogenic,in-vitro C=CCc1ccc(OCCCOc2cccc(OC)c2)c(OC)c1 2985896 CPWIZHQMEOKQPT-UHFFFAOYSA-N 328.408 4.280 30 50 EIEA CC(C)(C)OC(=O)CSc1nc2c(cc1C#N)CCCCCC2 5078092 MGKATIKUOBSZTK-UHFFFAOYSA-N 332.469 4.046 30 50 EIEA O=C1CC(c2ccccc2)CC(=O)C1=CNCc1ccc(Cl)cc1 100522954 OBFMTXUTQDPZPO-UHFFFAOYSA-N 339.822 4.029 30 50 EIEA Cc1c(CCC#N)c(N2CCCCC2)n2c(nc3ccccc32)c1C#N 4042206 RGBXCLAQWLGRIM-UHFFFAOYSA-N 343.434 4.114 30 50 EIEA CC(=O)[C@H]1[C@H](C#N)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 6507047 VSBHRRMYCDQLJF-ZDNYCOCVSA-N 341.495 4.265 30 50 EIEA biogenic,in-vitro COc1ccccc1/C=N/N=c1\[nH]c(-c2ccc(Cl)cc2)cs1 9356881 SNWKQVWZVWBZMM-VXLYETTFSA-N 343.839 4.340 30 50 EIEA CC(C)Oc1c(Cl)cc(B2OC(C)(C)C(C)(C)O2)cc1Cl 169936213 XHXBHTCSXOIXPF-UHFFFAOYSA-N 331.048 4.080 30 50 EIEA in-vitro CCC[C@H]1c2ccc3ccccc3c2Oc2nc(N)c(C#N)c(N)c21 253470742 CBNBEYAWMCHIIK-ZDUSSCGKSA-N 330.391 4.309 30 50 EIEA C#CCCC1(CCC(=O)N2C[C@@H](c3ccccc3)C3(CCC3)C2)N=N1 952879354 DHWZIGZVMOOKAL-SFHVURJKSA-N 335.451 4.138 30 50 EIEA Cc1cc(C)cc(OCc2nc(C#N)c(NC3CCCCC3)o2)c1 1775976428 MDYGPCPMULRPMW-UHFFFAOYSA-N 325.412 4.487 30 50 EIEA Sc1nnc(-c2ccc(Cl)cc2)n1/N=C/c1ccc(Cl)cc1 2206488 LEHLYTRJOAROHP-GIJQJNRQSA-N 349.246 4.423 30 50 EIEA Cc1ccccc1NC(=O)C(=O)[C@@H](C#N)c1c(Cl)cccc1Cl 6491519 WFFUTFJBQABSPG-NSHDSACASA-N 347.201 4.117 30 50 EIEA Cc1cc(Nc2ccc(N(C)C)cc2)n2c(nc3ccccc32)c1C#N 18148552 DDVDVDQUDISFFI-UHFFFAOYSA-N 341.418 4.477 30 50 EIEA CC1(C)CC(=O)C(C(=O)c2ccccc2)=C(NCCc2ccccc2)C1 101360935 OYYAXVVEEPHNEB-UHFFFAOYSA-N 347.458 4.345 30 50 EIEA Oc1ccc(Br)cc1/C=N/c1[nH]ncc1-c1ccccc1 252485522 GXOYOLVTCNJBMB-GIJQJNRQSA-N 342.196 4.295 30 50 EIEA CC(=O)[C@@]12O[C@]1(C)C[C@@H]1[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 257345459 LMVLICSGVDWDSM-BGHGPXJHSA-N 344.495 4.037 30 50 EIEA C=C(C)COc1ccccc1NC(=O)N(C)Cc1cc(C2CC2)on1 299778898 IOUDRXXUJJYGRL-UHFFFAOYSA-N 341.411 4.171 30 50 EIEA CC1(C)CC[C@@H]2C[C@H](/N=C(/O)[C@@H]3CC[C@H](C(=N)O)O3)c3cccc1c32 329379099 MUHRCMQRIYSJBD-CAPXZKIUSA-N 342.439 4.326 30 50 EIEA O=C(/C=C/c1ccccc1)O/N=C1/CCCc2oc3c(c21)CCCC3 4186050 PNFNZYFJQNNRPV-XGAWQWPPSA-N 335.403 4.455 30 50 EIEA Oc1ccc(Br)cc1/C=N/Nc1cccc2cccnc12 4738329 YODBRDORVMQDHR-VXLYETTFSA-N 342.196 4.149 30 50 EIEA N#Cc1cccc(CN2CC[C@H](c3ccc4ccccc4c3)[C@@H](O)C2)c1 212745270 ROERUOXDRMLSAK-PKTZIBPZSA-N 342.442 4.062 30 50 EIEA COC[C@@H]1CCCN(C(=O)c2ccc(-c3ccc(C#N)cc3C)cc2)C1 584892316 GUTQSDLABOSPLR-GOSISDBHSA-N 348.446 4.032 30 50 EIEA C=C[C@@H]1C[C@@H](OCc2ccc(OC)cc2)[C@H]1OC(=O)OC(C)(C)C 43763409 DXYVBPWNRZWJRG-OIISXLGYSA-N 334.412 4.107 30 50 EIEA CCCCC/C=C/C=C1/C(=O)C[C@@H](O)[C@H]1C/C=C\CCCC(=O)O 64857714 QUGBPWLPAUHDTI-HZKWRGKMSA-N 334.456 4.200 30 50 EIEA in-vitro Cc1ccc([C@@H](C)NC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1C 2101201 QWKLYUJFICQLLG-SECBINFHSA-N 345.258 4.314 30 50 EIEA O/C(=N/[C@@H]1CCCCC12CCCC2)c1cc2c(nc1O)CCCC2 329643722 YXHHQKUJVAUBOG-QGZVFWFLSA-N 328.456 4.474 30 50 EIEA Cc1ccsc1/C=N/n1c(S)nnc1-c1ccc(Cl)cc1 1249247 OXQCAOMVOUUCSL-LZYBPNLTSA-N 334.857 4.139 30 50 EIEA COc1ccccc1/C=N/Nc1nc(-c2ccccc2)nc(C)c1C 4595680 YEUIFDFXKSMHHM-FYJGNVAPSA-N 332.407 4.215 30 50 EIEA C=CCOc1nc(OCC)nc(N(c2ccccc2)c2ccccc2)n1 4622650 WKUCJTOUNORKDP-UHFFFAOYSA-N 348.406 4.305 30 50 EIEA N#CCSc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N 2821248 XNRMGATUSRTHRJ-UHFFFAOYSA-N 325.340 4.316 30 50 EIEA CC(C)(C)c1cnnn1-c1ccc(/C=C/C(=O)c2ccccc2)cc1 3900014 PGNOTCFFKVBESU-SDNWHVSQSA-N 331.419 4.461 30 50 EIEA COc1cc2nc(/N=C/c3cc(Cl)ccc3O)sc2cc1OC 5670222 RWGKBRVHSYVKDO-QGMBQPNBSA-N 348.811 4.423 30 50 EIEA CC1(C#N)CCN(C(=O)Nc2nc([C@H]3C[C@H]4CC[C@H]3C4)cs2)CC1 282900790 CBSMZUPMGXFKHA-IHRRRGAJSA-N 344.484 4.204 30 50 EIEA N#Cc1c(NC(=O)c2c(F)cccc2F)sc2c1CCCCC2 1053548 CLKOMJJEAFDXEV-UHFFFAOYSA-N 332.375 4.419 30 50 EIEA C=CCN(Cc1nc(-c2ccc(C)cc2)no1)C(=O)C1CCCCC1 4513063 IKKADAKKOJKQSP-UHFFFAOYSA-N 339.439 4.140 30 50 EIEA C=CCn1cc(CNCc2cc(Cl)ccc2OCCC)c(C)n1 55326157 AMHJMNIUQFTWSJ-UHFFFAOYSA-N 333.863 4.110 30 50 EIEA COc1ccc(/C=C/C(=O)c2ccc(Br)cc2)c(OC)c1 4086284 WQLNGYXDLOYYFS-UXBLZVDNSA-N 347.208 4.362 30 50 EIEA biogenic O/N=C(/CSc1ncnc2ccccc12)c1ccc(Cl)cc1 334162898 GLZIWQGYLWHDKC-HKWRFOASSA-N 329.812 4.254 30 50 EIEA C[C@@H]1CCc2c(sc(NC(=O)CSc3ccccc3)c2C#N)C1 143025 HGCGXVIMGMKVHX-GFCCVEGCSA-N 342.489 4.475 30 50 EIEA CC(=O)[C@@]12O[C@]1(C)C[C@@H]1[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 257345589 CBOGURZXXNBKGU-UXJMDHEMSA-N 346.511 4.117 30 50 EIEA CCCC[C@H](c1cccnc1)N(C)C(=O)Nc1ccc(C#N)cc1F 299792296 FRAHDMUDSMSURR-GOSISDBHSA-N 340.402 4.488 30 50 EIEA C=CCn1c2ccccc2n2nc(C)c(C(=O)/C=C/c3ccccn3)c12 4891378 WFYRGLVLODFNTM-VAWYXSNFSA-N 342.402 4.075 30 50 EIEA Cc1ccccc1[C@@H]1CC(=O)NC2=C1C(=O)C[C@H](c1ccc(F)cc1)C2 4914615 YBQTUUQRSYFIFD-QAPCUYQASA-N 349.405 4.138 30 50 EIEA C[C@@H]1CCC[C@@H](C)N1C(=O)c1cccc2c1-c1ccccc1/C2=N\O 13118423 RWNPHXLIAIBUGH-QPRNHSFYSA-N 334.419 4.297 30 50 EIEA Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1OCC1CCCCC1 216632270 VFIDCCKJPOWADA-UHFFFAOYSA-N 330.277 4.253 30 50 EIEA CC(=O)[C@@]12O[C@]1(C)C[C@@H]1[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 257345587 CBOGURZXXNBKGU-QMTHTIGJSA-N 346.511 4.117 30 50 EIEA OC(C[C@@H](c1ccccc1)c1ncc[nH]1)=Nc1nc2ccccc2[nH]1 328592650 SBVZRPFLVBEIPJ-AWEZNQCLSA-N 331.379 4.096 30 50 EIEA C#CCCC1(CCC(=O)N[C@@H]2CCc3cccc4cccc2c34)N=N1 1875368692 LERJIORYNFAGAI-GOSISDBHSA-N 331.419 4.299 30 50 EIEA CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 4097356 VXIMPSPISRVBPZ-NWUMPJBXSA-N 342.479 4.005 30 50 EIEA world CN(C)c1ccc(/C=C/C(=O)c2ccc([N+](=O)[O-])cc2)c(Cl)c1 5208007 QNEOGHCWUNGKHP-UXBLZVDNSA-N 330.771 4.210 30 50 EIEA C=CCNc1ccccc1C(=O)N(C)Cc1csc(C(C)C)n1 55308649 RSXFFKCGBGIGBQ-UHFFFAOYSA-N 329.469 4.137 30 50 EIEA O=C1CC(c2ccccc2)CC(=O)C1=CNCc1ccccc1Cl 100522941 KCEHUOWQQQLHLA-UHFFFAOYSA-N 339.822 4.029 30 50 EIEA CN(C)c1ccccc1C/N=C(/O)C1CCC(/N=C(/O)C2CC2)CC1 329994506 MHIKKSPKSSXMAQ-UHFFFAOYSA-N 343.471 4.134 30 50 EIEA Cc1ccc(NC(=O)C2CCCC2)c(NC(=O)c2ccccc2C#N)c1 826792120 BMTZQPIMKTUVCK-UHFFFAOYSA-N 347.418 4.248 30 50 EIEA O=C(O)c1cncc(C(=O)/C=C/c2cccc(Cc3ccccc3)c2)c1 2325872735 KYIKRKHRLMOMFH-MDZDMXLPSA-N 343.382 4.267 30 50 EIEA C=CCOc1ccccc1/C=C1\N=C(c2ccccc2Cl)OC1=O 2081102 KHMHODLGDLGDDL-VBKFSLOCSA-N 339.778 4.249 30 50 EIEA CCCCOc1ccc(/C=N/NC(=S)Nc2cccc(C)c2)cc1 4231442 FBWCDJDQWBYOLK-XSFVSMFZSA-N 341.480 4.494 30 50 EIEA COc1ccc(/C=C/C(=O)c2c(C)nn3c4ccccc4n(C)c23)cc1 4550705 KKELRKQOQNLWBC-JLHYYAGUSA-N 345.402 4.039 30 50 EIEA Cc1oc2ccccc2c1C/N=C(/O)N1CC(C)(C)[C@@H]1[C@@H]1CCCO1 329506669 AQCMHHXIFWUPHE-ROUUACIJSA-N 342.439 4.045 30 50 EIEA Cc1c(C#N)c(N2CC[C@@H](Oc3ccccc3)C2)nc2ccccc12 1857678587 OOQSDQBKHMWTGV-QGZVFWFLSA-N 329.403 4.073 30 50 EIEA C=CC[C@]1(C#N)C(=S)NC(C)=C(C(C)=O)[C@@H]1c1ccc(Cl)cc1 6692766 RAACWZDSRFHLJL-FUHWJXTLSA-N 344.867 4.303 30 50 EIEA C=CCN(CC=C)CCOc1ccc(Br)cc1Cl 20293431 HQHVGHAQYMDTDK-UHFFFAOYSA-N 330.653 4.155 30 50 EIEA CCCCC[C@@H](O)/C=C/[C@H]1C=CC(=O)[C@H]1C/C=C\CCCC(=O)O 27639032 MYHXHCUNDDAEOZ-HWZGDPEYSA-N 334.456 4.056 30 50 EIEA in-vitro CC(C)C[C@H]1CC(=O)Oc2ccc3c(c21)O/C(=C\c1ccco1)C3=O 253408572 KWKDSWMFYIGMNB-KPENOIPVSA-N 338.359 4.335 30 50 EIEA biogenic C=C(C)COc1ccccc1NC(=O)c1cc(C)nc2onc(C)c12 952865909 ZBDDCDIKJLPPDB-UHFFFAOYSA-N 337.379 4.047 30 50 EIEA COc1ccc([C@@H]2CC(=O)C=C(Nc3ccc(F)cc3F)C2)cc1 117797 MMGDUWCNRAKHFQ-ZDUSSCGKSA-N 329.346 4.416 30 50 EIEA CCOC(=O)[C@@H]1C(=O)C=C(/C=C/c2ccco2)C[C@H]1c1ccccc1 447251 NNXQOKQHXMPRDJ-YDBWALOYSA-N 336.387 4.155 30 50 EIEA biogenic C=CCOc1ccccc1-c1nc2c(cnn2Cc2cccs2)[nH]1 48115625 QWNUOXYLOWFYBB-UHFFFAOYSA-N 336.420 4.101 30 50 EIEA N#C[C@H](C(=O)[C@H]1C[C@H]1c1cccc(Cl)c1)c1nc2ccccc2o1 230096722 RDYACYAYNMMUCK-SOUVJXGZSA-N 336.778 4.461 30 50 EIEA C=C(OC)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@@]21C 257355707 CDDWHDDTCIDDRY-ICGSVKGVSA-N 342.479 4.330 30 50 EIEA CCc1c(-c2cccc(C)c2)oc(NCC(=O)OC(C)C)c1C#N 1857799822 FLEMLQSWJXFRMU-UHFFFAOYSA-N 326.396 4.053 30 50 EIEA CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(C)cc2)C[C@H]1c1ccccc1 66748 UOGLSKXPKAPSBV-FPOVZHCZSA-N 334.415 4.314 30 50 EIEA CC[C@@H](C)Oc1c(C=C2C(=O)c3ccccc3C2=O)cccc1OC 858719 OCOWTCJLPXMSCT-CYBMUJFWSA-N 336.387 4.335 30 50 EIEA C=CCOc1cccc(/C=C2\N=C(c3cccc(Cl)c3)OC2=O)c1 2081049 RIZRPEXOHXHFCT-BOPFTXTBSA-N 339.778 4.249 30 50 EIEA O=C(/C=C/NCc1ccc(F)cc1)c1ccc(Br)cc1 4756238 QNTWDIPWXARMFG-MDZDMXLPSA-N 334.188 4.074 30 50 EIEA COc1ccccc1/C=C/C(=O)c1cc(Br)ccc1O 4865579 QLPUCCUQFOVDMA-SOFGYWHQSA-N 333.181 4.059 30 50 EIEA C=CCCC(=O)N1CCO[C@@H](CC(c2ccccc2)c2ccccc2)C1 12575110 QIWRQVKZPMARQV-NRFANRHFSA-N 349.474 4.402 30 50 EIEA COc1cc(C#N)cc(Br)c1OC/C=C/c1ccccc1 2879508 PNLZFFAAINEFTE-VMPITWQZSA-N 344.208 4.422 30 50 EIEA CCCO[C@@H]1CCCN(C(O)=Nc2nc(C3CCC3)cs2)CC1 328588464 PVAHBLCBQYCDQF-CQSZACIVSA-N 337.489 4.237 30 50 EIEA COc1ccc(/C(C)=N/Nc2ccccc2Br)c(OC)c1 4948000 KVFOHYUYGRFQAB-WOJGMQOQSA-N 349.228 4.302 30 50 EIEA C[C@H](c1cccc(C#N)c1)N1CCC[C@H](c2cc(C(F)(F)F)n[nH]2)C1 332266373 FTMGRLVIAPRNBU-DOMZBBRYSA-N 348.372 4.241 30 50 EIEA C=CCC(C)(C)C(=O)N1CCC(c2nc(C(F)(F)F)cs2)CC1 452531195 LSMAJQCEFIBLOR-UHFFFAOYSA-N 346.418 4.470 30 50 EIEA COc1ccc(C=O)cc1CSc1nc(C(F)F)cc(C)c1C#N 371615 MWGXHVQZRIDREU-UHFFFAOYSA-N 348.374 4.313 30 50 EIEA in-vitro CC(=O)c1ccc(N/C=C/C(=O)c2ccc(Br)cc2)cc1 5260835 ZSBQRIPAWOXYOM-ZHACJKMWSA-N 344.208 4.460 30 50 EIEA O=C(C[n+]1ccc(-c2ccccc2F)nc1)c1ccc2ccccc2c1 5740203 MJCYYYHJQPUPOS-UHFFFAOYSA-N 343.381 4.211 30 50 EIEA Cn1cccc1[C@H]1CCCCN1C(=O)c1ccc(C(C)(C)C#N)cc1 279924018 NUQJKLMSUMWTSM-LJQANCHMSA-N 335.451 4.194 30 50 EIEA OC1=N[C@H](C/C(O)=N/[C@@]2(C(F)(F)F)CCc3ccccc32)CCC1 329678197 WWIZYNRVYLGFIR-LRDDRELGSA-N 340.345 4.246 30 50 EIEA Cc1cnc([C@H](C)C/N=C(/O)N[C@H]2CCCc3ccc(F)cc32)s1 329999927 VPHVKIANYUQOIL-BZNIZROVSA-N 347.459 4.275 30 50 EIEA C#CCCC1(CCC(=O)N2CC[C@@H](c3ccc(F)c(F)c3)[C@@H]2C)N=N1 1875382085 QGPCNAUNFRAJPL-DZGCQCFKSA-N 345.393 4.025 30 50 EIEA C=C1C[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]2(C)[C@]1(O)C(C)=O 253395536 CAHSRYQWSFJFGS-REGVOWLASA-N 342.479 4.005 30 50 EIEA Cc1cc(N2CCCCC2)ccc1C=C1C(=O)c2ccccc2C1=O 317739 XJBAJCLJKGOALD-UHFFFAOYSA-N 331.415 4.448 30 50 EIEA Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)/C=C/N(C)C 43798955 TVPFXRYPPGNZQS-CMDGGOBGSA-N 340.370 4.395 30 50 EIEA N#C[C@H](NC(=O)[C@H]1CCC[C@@H](C(F)(F)F)C1)c1ccc(Cl)cc1 264895150 GCDZDDFEXYMGFY-SCRDCRAPSA-N 344.764 4.390 30 50 EIEA CC(C)CC1(C/N=C(/O)c2ccoc2C2(O)CCOCC2)CCCC1 328587008 UALLACDCXHXKTG-UHFFFAOYSA-N 349.471 4.189 30 50 EIEA C=CCc1cc(C)ccc1OCCOCCN1C[C@@H](C)C[C@H](C)C1 2822501 IYPCCJHKDZPMTL-OALUTQOASA-N 331.500 4.097 30 50 EIEA C=C(C)[C@@H]1CC=C(CN(C)CCc2ccc(OC)c(OC)c2)CC1 4987223 FPJSJQBMZYKOBA-LJQANCHMSA-N 329.484 4.481 30 50 EIEA CC(=O)[C@@]12O[C@@]1(C)C[C@H]1[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 118919424 CBOGURZXXNBKGU-OFCKGXITSA-N 346.511 4.117 30 50 EIEA Cc1ccc2c(c1)S/C(=C\c1ccc(-n3cncn3)c(C)c1)C2=O 328589735 LGVSYEXMFLBYFY-NVMNQCDNSA-N 333.416 4.214 30 50 EIEA COC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 1857667002 XWFWMYFLNHTEBF-QWSDNZPMSA-N 330.468 4.308 30 50 EIEA CC/C(=C/C(=O)c1ccncc1)Nc1ccc(Br)cc1 13119801 TXEWYOZIGKZYNI-KAMYIIQDSA-N 331.213 4.433 30 50 EIEA CCc1noc(C)c1N=C(O)N1C[C@H](c2ccc(C)cc2)C[C@@H]1C 328588558 SHWKGDFFECPCNS-XJKSGUPXSA-N 327.428 4.277 30 50 EIEA O=C(Nc1nc2ccccc2s1)C(F)(F)C(F)(F)C(F)(F)F 2565365 ODWFXLFCDKPTHY-UHFFFAOYSA-N 346.227 4.068 30 50 EIEA N#Cc1cnn2c1N[C@H](c1ccc(Cl)cc1)C[C@H]2C(F)(F)F 2766757 SJWMEWOSPZLVKL-RYUDHWBXSA-N 326.709 4.068 30 50 EIEA O=[N+]([O-])c1cccc(/C=N/OCc2ccc(Cl)cc2Cl)c1 3312370 ZIFVCSOHVFNVOL-CAOOACKPSA-N 325.151 4.452 30 50 EIEA O=C(/C=C\c1ccco1)c1ccc(-n2nncc2-c2ccccc2)cc1 13633263 MVBNDUQXVVTWDY-SEYXRHQNSA-N 341.370 4.423 30 50 EIEA C/C(=N\N1CCN(Cc2ccccc2Cl)CC1)c1ccc(F)cc1 20191624 NFGUWEKKKKXKOM-PXLXIMEGSA-N 345.849 4.021 30 50 EIEA N#CCC[C@H](C#N)CN1CCC(c2ccccc2Br)CC1 189809878 RKGAGQZDJVBQGD-CQSZACIVSA-N 346.272 4.072 30 50 EIEA N#CC1(c2ccc(F)c(-c3cncc([C@H](O)C(F)(F)F)c3)c2)CC1 1875303553 DCODSGXRMYUGJG-HNNXBMFYSA-N 336.288 4.039 30 50 EIEA COc1ccc([C@@H]2CC(=O)C=C(Nc3ccccc3C)C2)cc1OC 8416058 XOLHBINFUXPTQO-INIZCTEOSA-N 337.419 4.455 30 50 EIEA CC(C)[C@H]1OB(c2ccccc2)O[C@H](C(C)C)P1c1ccccc1 195787790 AUEUGUDZHYRQQE-PMACEKPBSA-N 340.212 4.200 30 50 EIEA C(=N/N1CCN(Cc2cccc3ccccc23)CC1)\c1cccs1 19773056 HQRGLARIPQHXAF-RCCKNPSSSA-N 335.476 4.053 30 50 EIEA CC(=O)N[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 257358205 SDLZQPJEYFVSOQ-SOXBMFEASA-N 329.484 4.023 30 50 EIEA CCc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C#N)c3N2)s1 2747885 NWPUUVVZNBQRDQ-JQWIXIFHSA-N 326.347 4.039 30 50 EIEA COc1ccc(/C=C/C(=O)c2cccc(Br)c2)c(OC)c1 5068711 INGAAJJTKPAZIR-VQHVLOKHSA-N 347.208 4.362 30 50 EIEA C=CCn1cc(CN(Cc2ccsc2)Cc2ccco2)c(C)n1 55370250 SKCTZEVURUKKEA-UHFFFAOYSA-N 327.453 4.234 30 50 EIEA CC(C)Oc1ccccc1-c1cc(-c2cccnc2)c(C#N)c(N)n1 71388729 DIOULHUXZYMJNZ-UHFFFAOYSA-N 330.391 4.052 30 50 EIEA O=C(/C=C\Nc1ccc(Cl)cn1)c1ccc(Br)cc1 100634547 XELARUUIJDVDCC-FPLPWBNLSA-N 337.604 4.306 30 50 EIEA C[C@H]1CC(=O)C2=C(C1)Nc1nc3ccccc3n1[C@H]2c1ccc(F)cc1 9009991 HCJQGEGNSOSYCG-ODXCJYRJSA-N 347.393 4.443 30 50 EIEA FC(F)(F)c1cccc([C@@]2(C(F)(F)C(F)(F)F)CCCN2)c1 100000307 DQJCNTDMUUCOGP-SNVBAGLBSA-N 333.222 4.482 30 50 EIEA CC(C)CNC1=C(C(=S)Nc2ccccc2)C(=O)CC(C)(C)C1 100424419 ZLCGMHFAURPKSR-UHFFFAOYSA-N 330.497 4.315 30 50 EIEA CCCCCCCCOc1nc2ccccc2c(N)c1C(=O)OC 299738175 GHUNCHIEDZXNNX-UHFFFAOYSA-N 330.428 4.343 30 50 EIEA Cc1noc2ncc(/C(O)=N/[C@@H]3CC[C@H](c4ccc(F)cc4)C3)cc12 329926737 WKXDRNWUPOFMDL-XJKSGUPXSA-N 339.370 4.311 30 50 EIEA O=C1Nc2c(Cl)cccc2/C1=N/c1ccc(Br)cc1 4480861 CEQIRDMBVBIHNL-UHFFFAOYSA-N 335.588 4.175 30 50 EIEA CN(C)c1ccnc(Nc2cc(C(F)(F)F)ccc2Cl)c1C#N 35999538 IXPXKKOGTXGUHZ-UHFFFAOYSA-N 340.736 4.435 30 50 EIEA CC(C)CO[C@@H](C)c1noc(CSc2cccc(F)c2C#N)n1 408518344 BPMUIPVDLWEVQJ-NSHDSACASA-N 335.404 4.106 30 50 EIEA C#CCCC1(CCC(=O)Nc2ccc(N3CCCC3)c(Cl)c2)N=N1 952883430 XBKSFNXRXYHFEZ-UHFFFAOYSA-N 344.846 4.234 30 50 EIEA CC(C)(C)OC(=O)N1CC(=O)C(c2ccccc2)=C(c2ccccc2)C1 98043389 OFJONGZAQBTUPW-UHFFFAOYSA-N 349.430 4.417 30 50 EIEA O=C1C(=Nc2cc(Cl)cc(Cl)c2)c2cccc3c2N1CCC3 252460433 FIFYPHPMLGYWIZ-UHFFFAOYSA-N 331.202 4.407 30 50 EIEA COc1nc(-c2cccs2)cc(-c2cccc([N+](=O)[O-])c2)c1C#N 75246 YSPYYEMFSRYFFD-UHFFFAOYSA-N 337.360 4.266 30 50 EIEA C(=N/Nc1ncnc2sc3c(c12)CCCC3)\c1c[nH]c2ccccc12 4679516 AKDKHZVFMAWBFX-AUEPDCJTSA-N 347.447 4.497 30 50 EIEA in-vitro CC(C)(C)c1cnnn1-c1ccc(C(=O)/C=C/c2ccccc2)cc1 4855158 LMIMJVQOHGZMLD-NTEUORMPSA-N 331.419 4.461 30 50 EIEA C=CCc1ccc(OCCCOc2ccccc2C=O)c(OC)c1 2985354 YXEMGEMNPFUKSK-UHFFFAOYSA-N 326.392 4.084 30 50 EIEA COc1ccccc1/C=C/C(=O)c1ccc(OC(=O)c2ccco2)cc1 4993709 BCLFKKHWBMVGKE-JLHYYAGUSA-N 348.354 4.404 30 50 EIEA C/N=C(/S)N1N=C(c2ccccc2)C[C@H]1c1ccccc1Cl 13496994 BBYFZWXQKILYRQ-INIZCTEOSA-N 329.856 4.407 30 50 EIEA CCOC(=O)c1ccc(NC2=C(C(=O)C(F)(F)F)CCCC2)cc1 22135459 WEKWGTUTFKHPIP-UHFFFAOYSA-N 341.329 4.235 30 50 EIEA CC(C)c1ccc(/C=N/n2c(S)nnc2-c2ccc(F)cc2)cc1 5860384 BDRUICIBOXWDDN-RGVLZGJSSA-N 340.427 4.379 30 50 EIEA CCOC(=O)[C@@H]1C(=O)C=C(c2ccsc2)C[C@@H]1c1ccccc1F 170615205 QRHFCBVTXGJERR-QAPCUYQASA-N 344.407 4.207 30 50 EIEA CCCCCC(=O)/C=C/[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)O 13546206 YKXHFAJZOFTAOC-DTXSUPOZSA-N 334.456 4.489 30 50 EIEA in-vitro N#Cc1ccc(OC(C(F)(F)F)C(F)(F)F)c(Br)c1 169725871 KFGODBVCVZLYOV-UHFFFAOYSA-N 348.040 4.193 30 50 EIEA N#CC1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1 2583421 RASKRSBORLJDKF-UHFFFAOYSA-N 332.403 4.171 30 50 EIEA in-vitro COc1ccc(C(=O)/C=C/c2ccc(OC3CSC3)cc2)cc1 4851641 SVSPQBLARSVTBK-NYYWCZLTSA-N 326.417 4.086 30 50 EIEA CCCCCC(=O)CC[C@H]1C(=O)C=C[C@H]1C/C=C\CCCC(=O)O 27646207 GCYWVCQBMLYQGZ-LDHWIHMBSA-N 334.456 4.489 30 50 EIEA in-vitro CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cccs1 19772284 DIAOOWNEGNTNMG-ZMZPIMSZSA-N 345.464 4.058 30 50 EIEA CCCCCCCOC(=O)C[C@H]1c2cc(OC)ccc2N(C=O)[C@H]1C 64858353 PGYCVSQBTDPQHE-DOTOQJQBSA-N 347.455 4.047 30 50 EIEA in-vitro C#C[C@]1(OC(C)=O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C 253499494 IMONTRJLAWHYGT-JVTHYKSUSA-N 340.463 4.063 30 50 EIEA biogenic,in-man N#C[C@H](c1ccccc1)[C@H]1CCCN1C(=O)Nc1ccc2[nH]ccc2c1 363116246 FQESGBRUGPIXQO-UYAOXDASSA-N 344.418 4.472 30 50 EIEA C=CCC(CC=C)(NC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1 264974 IFIMPPPEBQLQMF-UHFFFAOYSA-N 336.391 4.372 30 50 EIEA C=CCN(Cc1nc(-c2ccccc2)no1)C(=O)Nc1cccc(C)c1 6703050 OFCVTLNOAHQJDV-UHFFFAOYSA-N 348.406 4.265 30 50 EIEA C=CCC(=O)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccc(F)cc1 20204087 JDQQEZNSNXRHFG-NRFANRHFSA-N 334.394 4.357 30 50 EIEA C#CCN1C(=O)S/C(=C/c2cn([C@H](C)CC)c3ccccc23)C1=O 1078110 IQMUFKSVNORRFO-VVBXCHJUSA-N 338.432 4.282 30 50 EIEA CCc1ccc([C@H]2CCN(c3c(C#N)cnc4cnccc34)C2)cc1 2325855320 SHLTYYPTSRZFMM-KRWDZBQOSA-N 328.419 4.058 30 50 EIEA C=CCOc1ccccc1/C=C1/C(=O)ON=C1c1ccc(Cl)cc1 2935587 OGQOBCBRBBLGTG-FOWTUZBSSA-N 339.778 4.249 30 50 EIEA CCN(CC)CCC[C@@](C#N)(c1ccc(OC)c(OC)c1)C(C)C 5591588 YJCYPUWZQNSDMZ-FQEVSTJZSA-N 332.488 4.243 30 50 EIEA CCOc1ccccc1NC=C1C(=O)CC(c2ccccc2)CC1=O 100631196 RTMHMHALQMNAFR-UHFFFAOYSA-N 335.403 4.097 30 50 EIEA C=C(C)Cn1c(COc2ccc(Cl)cc2Cl)n[nH]c1=S 5685823 AVMAFXZYDDATKF-UHFFFAOYSA-N 330.240 4.403 30 50 EIEA Cc1cc(NCCc2ccccc2)n2c(nc3ccccc32)c1C#N 187761 HUGBSTODQMRBPO-UHFFFAOYSA-N 326.403 4.322 30 50 EIEA C=CCC1(C(=O)N2CCC(C(=O)c3ccccc3)CC2)CCCC1 449209249 PBOMHUOSSQLSOI-UHFFFAOYSA-N 325.452 4.244 30 50 EIEA N#Cc1c(N)n(-c2ccc3ccccc3c2)c2nc3ccccc3nc12 188266 VYWKBYOSFGGPFM-UHFFFAOYSA-N 335.370 4.181 30 50 EIEA CCOc1ccc(/C=N/n2c(C3CCCCC3)n[nH]c2=S)cc1 5906383 YHYDTWDUSXRFQC-LDADJPATSA-N 330.457 4.269 30 50 EIEA N#Cc1ccc(C(=O)N2CCC[C@@H](CCc3ccc(F)cc3)C2)cc1 71523637 FSSYBBMJZCNUEI-SFHVURJKSA-N 336.410 4.182 30 50 EIEA N#CCc1ccc(Oc2ccc(NC(=O)[C@@H]3C[C@H]4CC[C@H]3O4)cc2)cc1 2325729499 OCXWZGVSDBSVJC-VAMGGRTRSA-N 348.402 4.051 30 50 EIEA NC(=S)N/N=C(/Cc1ccccc1)c1ccc(-c2ccccc2)cc1 284424 KWSGDWYLHBZJOQ-ATJXCDBQSA-N 345.471 4.134 30 50 EIEA O=C(O/N=C\c1ccc(Br)cc1)[C@H]1C[C@@H]1c1ccccc1 4963519 BWIBJURRTJGCLL-KZZLEIPFSA-N 344.208 4.130 30 50 EIEA O=c1oc2ccccc2cc1-c1csc(N/N=C/c2ccccc2)n1 6222633 WSBXKPBLDXNCPA-RGVLZGJSSA-N 347.399 4.363 30 50 EIEA CC1(C)OB(c2ccc(CNC3CCCCC3)cc2Cl)OC1(C)C 169936597 DWPRAXKEEPZKFD-UHFFFAOYSA-N 349.711 4.062 30 50 EIEA Clc1ccc(C=NN2CCN(Cc3ccccc3)CC2)cc1Cl 244858653 VPLQVVWFZJGKDT-UHFFFAOYSA-N 348.277 4.145 30 50 EIEA O/C(CCc1ccc(O)cc1)=N/[C@H](c1ccccc1)[C@H]1CCOC1 328587355 GWMPTOUDSBMRCQ-FXAWDEMLSA-N 325.408 4.059 30 50 EIEA Cc1onc(-c2ccccc2)c1C(=O)Nc1sc2c(c1C#N)CCC2 1054238 ZOFSDBUGBMYXCS-UHFFFAOYSA-N 349.415 4.324 30 50 EIEA CCSC1=N/C(=C\c2cc(Cl)cc(OC)c2OC)C(=O)S1 4755155 UMRHNBFRZYOEQE-POHAHGRESA-N 343.857 4.081 30 50 EIEA c1ccc(-c2nc3c(s2)/C(=N\OCc2cccnc2)CCC3)cc1 2325749935 CKLXUSBAJRXXAF-XLNRJJMWSA-N 335.432 4.462 30 50 EIEA CCCc1nc(NC(C)=O)c(C#N)c(-c2ccccc2OC)c1CC 77164 BGWMWQNHCOOIRS-UHFFFAOYSA-N 337.423 4.102 30 50 EIEA COc1ccc2occ(C(=O)c3ccc(/N=C(\C)N(C)C)cc3)c2c1 13154492 BYZWMYYLFILXPP-FYJGNVAPSA-N 336.391 4.284 30 50 EIEA CCCCC[C@@H](O)/C=C/[C@H]1C(=O)C=C[C@@H]1C/C=C\CCCC(=O)O 27642627 UQOQENZZLBSFKO-ZGCAFGAXSA-N 334.456 4.056 30 50 EIEA in-vitro CC1=CC(C)(C)N2C(=O)/C(=C/C(=O)c3ccccc3)c3cccc1c32 1740816547 KEGFXKYRYMYFOM-LDADJPATSA-N 329.399 4.495 30 50 EIEA Cc1ccncc1[C@@H]1CCN(c2cc(C#N)c3cc(Cl)ccc3n2)C1 2325751992 HXXDLMWXWFATCM-CQSZACIVSA-N 348.837 4.457 30 50 EIEA C=CCN1C[C@@H](c2nc3ccccc3n2[C@H](C)c2ccccc2)CC1=O 4385979 PDRSNNPCDJAQDP-AEFFLSMTSA-N 345.446 4.148 30 50 EIEA Cc1cc(Br)ccc1NC(=O)c1ccc(C#N)cc1F 4838738 UFHPITFYOCDLGC-UHFFFAOYSA-N 333.160 4.021 30 50 EIEA O=C1C2=C3C(=C/C1=N\Nc1cccc4ccccc14)CCCN3CCC2 17201460 POFIORAJKBTEAC-HIXSDJFHSA-N 343.430 4.261 30 50 EIEA N#CCCCn1cc(C(=O)N2CCc3cc(F)ccc32)c2ccccc21 338207995 HCUGJEPDQONEQR-UHFFFAOYSA-N 347.393 4.287 30 50 EIEA C=C(C)[C@H]1CC=C(CN2CCN(c3cccc(OC)c3)CC2)CC1 216702 XOLJCLZBDJQLRN-IBGZPJMESA-N 326.484 4.120 30 50 EIEA CN(C)c1ccc(-n2cccc2C=C2C(=O)c3ccccc3C2=O)cc1 378494 OBUKGMUYFKQTCN-UHFFFAOYSA-N 342.398 4.006 30 50 EIEA O=[N+]([O-])c1ccc(N/N=C/c2ccc(C#Cc3ccccc3)cc2)cc1 4956483 AIILUTMYLAXKCK-CJLVFECKSA-N 341.370 4.441 30 50 EIEA CCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccccc1 9110556 VAXAGYSDSDNHFI-IBGZPJMESA-N 349.430 4.373 30 50 EIEA C=CCCC(=O)N[C@@H]1CC(C)(C)Cc2c1cnn2-c1ccccc1C 12454491 UOXWUQIRWRQICR-QGZVFWFLSA-N 337.467 4.277 30 50 EIEA C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]21CCC(=O)O1 14984337 UJVLDDZCTMKXJK-LHZXLZLDSA-N 340.463 4.370 30 50 EIEA biogenic COc1ccc([C@@H]2C[C@@H]2c2nc(C#N)c(N3CCC(C)CC3)o2)cc1 1857799193 QLHJFHXXJAADIH-IRXDYDNUSA-N 337.423 4.062 30 50 EIEA O/C(=N/Cc1cc2cc(F)ccc2s1)[C@H]1CCc2n[nH]cc2C1 328590327 GQEAYFKPYNLWEN-JTQLQIEISA-N 329.400 4.025 30 50 EIEA N#Cc1nc(COc2ccc(Cl)cc2)oc1N1CCCCCC1 108579 MBTODARTXFFENS-UHFFFAOYSA-N 331.803 4.159 30 50 EIEA O=C1Nc2ccccc2/C1=N\N=C\c1ccc(-c2ccccc2Cl)o1 1496732 KQUNHBWVGCYOCV-SRZZPIQSSA-N 349.777 4.375 30 50 EIEA CC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1cccs1 18117049 CYKPLLUQLKYWBQ-IBGZPJMESA-N 338.432 4.275 30 50 EIEA CSc1ccc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1 19881730 CMRICYYRXBTRKD-UHFFFAOYSA-N 339.460 4.110 30 50 EIEA Cn1nccc1[C@H]1CCCCN1C(O)=Nc1ccc(F)c(C2CC2)c1 328588014 LWUWUISYXJDDPD-GOSISDBHSA-N 342.418 4.209 30 50 EIEA N#Cc1ccc(N2CCc3ccc(Br)cc3C2)c(F)c1 1875268870 WNYGUIAIGWZSED-UHFFFAOYSA-N 331.188 4.023 30 50 EIEA C=CCn1c(SCC(=O)c2ccccc2)nnc1-c1cccc(C)c1 2891067 RKKSBWFDCSTZCH-UHFFFAOYSA-N 349.459 4.415 30 50 EIEA N#Cc1c(Br)cccc1N1CCC(C(F)(F)F)CC1 95495731 RGMZSJSVUIMGAY-UHFFFAOYSA-N 333.151 4.099 30 50 EIEA CN(C)/C=C/C(=O)c1ncc(C(F)(F)F)cc1Oc1ccccc1 261494944 WAWCIATVGOPYQH-CMDGGOBGSA-N 336.313 4.151 30 50 EIEA CCOc1cc(C#N)cc(Br)c1OCc1ccccc1 296154 QFQHZKCMRVXNND-UHFFFAOYSA-N 332.197 4.298 30 50 EIEA Cc1sc(NC(=O)c2ccc(Br)s2)c(C#N)c1C 1056194 MEWKTCQYSWZUDD-UHFFFAOYSA-N 341.255 4.313 30 50 EIEA CCOC(=O)[C@@H]1C(=O)C=C(/C=C/c2ccco2)C[C@@H]1c1ccccc1 5067596 NNXQOKQHXMPRDJ-ZDPBIUCKSA-N 336.387 4.155 30 50 EIEA biogenic COc1ccc(Br)cc1/C=C/C(=O)c1ccc(O)cc1 8730065 ORCQJAUSIVGUQM-XBXARRHUSA-N 333.181 4.059 30 50 EIEA in-vitro Cc1sc(NC(=O)c2cccnc2)c(C#N)c1-c1ccc(F)cc1 13328086 LEUBJPIXEWFAHU-UHFFFAOYSA-N 337.379 4.382 30 50 EIEA CC1(C)OB(c2ccc3ccc(-c4ccccc4)nc3c2)OC1(C)C 169748086 VOQQQNUKCRGZCR-UHFFFAOYSA-N 331.224 4.201 30 50 EIEA O=[S@]1ON(c2ccccc2)[C@@H](c2ccccc2)N1c1ccccc1 252516827 XCPJXMDAPAUDOS-DVECYGJZSA-N 336.416 4.222 30 50 EIEA Cc1ccc(C)c2oc(-c3nc(-c4ccc(O)c(C#N)c4)no3)cc12 1875326159 CKROXKQJSRPTBR-UHFFFAOYSA-N 331.331 4.344 30 50 EIEA N#Cc1c(C(=O)N2CCCC[C@@H]2c2cccc(O)c2)[nH]c2ccccc12 2325827107 VIRLFJBETGTNLK-LJQANCHMSA-N 345.402 4.113 30 50 EIEA CC(Nc1ccc(C(F)(F)F)cc1)=C1C(=O)c2ccccc2C1=O 2561777 WTIWCLRPDCVEEO-UHFFFAOYSA-N 331.293 4.471 30 50 EIEA C=C(C)COc1c(CNCc2cccc3[nH]ccc23)cccc1OC 55568634 QTUWJTLEHHYNSV-UHFFFAOYSA-N 336.435 4.421 30 50 EIEA C=CCOc1cccc2sc(/C(N)=N\C(=O)OC(C)(C)C)cc12 214471372 WZWFKKJHQCCVKM-UHFFFAOYSA-N 332.425 4.107 30 50 EIEA CCCCCC(=O)CC[C@H]1C=CC(=O)[C@H]1C/C=C\CCCC(=O)O 27639044 FMKLAIBZMCURLI-AZTQUHGTSA-N 334.456 4.489 30 50 EIEA in-vitro C=CCc1cccc2cc(C(=O)Nc3ccc(CC)cc3)c(=O)oc12 177084 CBBTWFIJEKHTTM-UHFFFAOYSA-N 333.387 4.336 30 50 EIEA O=C(/C=C\c1ccc(/C=C\C(=O)c2ccccn2)cc1)c1ccccn1 25692100 KORKCLCUVKAFAI-XSYHWHKQSA-N 340.382 4.269 30 50 EIEA C[C@]12CC[C@@H]3[C@H](CC[C@H]4CC=CC[C@@]43C)[C@H]1CC/C2=N/NC(N)=S 252694907 RSUWOSICFQPDCA-JEYWJFGTSA-N 345.556 4.384 30 50 EIEA biogenic CC1(C)[C@@H]2CC[C@@]1(C)/C(=N/OCc1nccn1CC(F)(F)F)C2 2325783621 MYXZACPQOKKFCT-KZTFVTMDSA-N 329.366 4.164 30 50 EIEA N#Cc1c(-c2ccccc2Cl)c(C#N)c2nc3ccccc3n2c1N 60425 FUYVKJUIVKGKKH-UHFFFAOYSA-N 343.777 4.133 30 50 EIEA C=CCN1C[C@H](c2nc3ccccc3n2[C@H](C)c2ccccc2)CC1=O 4385977 PDRSNNPCDJAQDP-SJLPKXTDSA-N 345.446 4.148 30 50 EIEA Cc1cscc1/C(O)=N/[C@H](c1nc(C(C)C)no1)C1CCOCC1 328615711 YVXPHDMXCCNJCX-AWEZNQCLSA-N 349.456 4.035 30 50 EIEA CCOC(=O)c1sc(-c2ccc(OCC(C)C)c(C#N)c2)nc1C 22011862 OGAZOYHQFBSRMC-UHFFFAOYSA-N 344.436 4.202 30 50 EIEA in-vitro CSc1ccc(-c2nc(CN3CCC[C@H](C#N)C3)c(C)o2)cc1 71776423 KZYVNMSTRBCFFT-CQSZACIVSA-N 327.453 4.108 30 50 EIEA CC(C)Oc1ncc(Cl)cc1N=C(O)[C@H]1CCCCC(O)=N1 328597043 CTLQYEKPGSEOGR-LLVKDONJSA-N 325.796 4.009 30 50 EIEA C#CCCC1(CCC(=O)N2CCC[C@@]3(CCCc4ccccc43)C2)N=N1 952882258 SVAXIYJNOBSWRC-NRFANRHFSA-N 349.478 4.239 30 50 EIEA Oc1ccc(/C=N/n2c(-c3ccccc3)nnc2-c2ccccc2)cc1 22016202 XIEBNXSDCFPNCN-PXLXIMEGSA-N 340.386 4.200 30 50 EIEA O=C1C(=C/C(F)=C/C2=C(O)c3ccccc3C2=O)C(=O)c2ccccc21 100348264 NWLQYQVTJWTYBB-LUAWRHEFSA-N 346.313 4.011 30 50 EIEA O=C1Nc2ccccc2/C1=N/N=C/c1ccc(-c2ccc(Cl)cc2)o1 230684 GPZGLCWJLIXSNK-SRZZPIQSSA-N 349.777 4.375 30 50 EIEA CCOc1cc(C#N)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1 4828603 CUAVIVASJBCZQP-UHFFFAOYSA-N 332.743 4.098 30 50 EIEA Clc1ccc(N2CCN(N=Cc3cccc(Cl)c3)CC2)cc1 238901805 MTRLXXMKQPJRLQ-UHFFFAOYSA-N 334.250 4.150 30 50 EIEA C[C@@]12CCC(=O)C=C1CC[C@@]1(C)[C@H]2CC[C@]2(C)[C@H](C(=O)CO)CC[C@@H]21 253531431 OZKHZCRNQRVNGM-MYXQZSHFSA-N 344.495 4.086 30 50 EIEA CSc1nnc(C(F)F)n1/N=C/c1ccc(Cl)cc1Cl 2789471 BMJSCPSNSRDMEH-FZSIALSZSA-N 337.182 4.127 30 50 EIEA N#Cc1c(Cl)csc1NC(=O)c1cc(F)cc2cccnc12 253416472 FFLQLQZVLVLNMP-UHFFFAOYSA-N 331.759 4.213 30 50 EIEA Cc1ccc(-c2nc(-c3ccc(C#N)cc3)cc(C(C)(C)C)n2)nn1 826782635 KAYFDGRIIDTPAJ-UHFFFAOYSA-N 329.407 4.078 30 50 EIEA O=[N+]([O-])c1ccc(/C=N/c2nc3ccccc3n2Cc2ccccc2)o1 255112 HNIDZYZSRBQKPE-UDWIEESQSA-N 346.346 4.336 30 50 EIEA Cc1ccc(S(=O)(=O)/N=C/c2ccc(Cl)cc2Cl)cc1 282817 LYNUMIQLHVJXKW-RQZCQDPDSA-N 328.220 4.110 30 50 EIEA CC(O)=Nc1ccc(C)c(N=C(O)N2CCC[C@H](OCC3CC3)C2)c1 328588933 YXESLZMKSWKAKR-KRWDZBQOSA-N 345.443 4.039 30 50 EIEA Cc1ccc(-c2cc(C(=O)Nc3sc4c(c3C#N)CCC4)no2)cc1 815115 OGQZSSQLLNOTCG-UHFFFAOYSA-N 349.415 4.324 30 50 EIEA Cc1cccc([C@H]2C3=C(CCCC3=O)N=C3c4ccccc4C(=O)[C@H]32)c1 19758140 ZXQIBROJZVFLES-FPOVZHCZSA-N 341.410 4.401 30 50 EIEA N#Cc1cccc(CNC(=O)Nc2cccc(CCC(F)(F)F)c2)c1 124235705 YCNMYZWOEBQXCG-UHFFFAOYSA-N 347.340 4.375 30 50 EIEA C[C@H](Nc1cccc(OCc2cccc(C#N)c2)c1)c1cnccn1 184991917 QBODBVORBGXMSS-HNNXBMFYSA-N 330.391 4.100 30 50 EIEA C=CC[C@H]1C=C(C)C[C@H](CC=C)N1Cc1nnc(-c2cccnc2)o1 1704316122 WIODYQSZSBNJPY-ROUUACIJSA-N 336.439 4.173 30 50 EIEA COc1ccc([C@H](C#N)c2ncc(C(F)(F)F)cc2Cl)cc1 168578 OJPMQXDPMGPQGW-LBPRGKRZSA-N 326.705 4.418 30 50 EIEA CC1(C)[C@H]2CC[C@]1(C)/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C2 4323723 NMBKAYQOVKPVRQ-MNQFEWIQSA-N 332.360 4.117 30 50 EIEA Cc1ccc(N2CCN(/N=C\c3ccccc3C(F)(F)F)CC2)cc1 4482753 CVPQHGUWZRDLKL-UCQKPKSFSA-N 347.384 4.170 30 50 EIEA COc1ccc(/C(=N\Nc2ccccc2C(=O)O)c2ccccc2)cc1 4756192 HLPFFWXALSZHTD-ATJXCDBQSA-N 346.386 4.258 30 50 EIEA biogenic N#CC1(C(=O)NCc2cnc(-c3ccc(Cl)cc3)s2)CCCC1 225472367 FRZDJCWGMOINGH-UHFFFAOYSA-N 345.855 4.164 30 50 EIEA CC/C(=N\NC(=S)NC1CCCCC1)c1ccc(Cl)s1 17067611 OZSKHJVRRKDVHV-GZTJUZNOSA-N 329.922 4.312 30 50 EIEA O=C(CNc1cccc(C#Cc2ccccc2)c1)Nc1ccccc1 219066744 YXWJQMPVTBSIBZ-UHFFFAOYSA-N 326.399 4.137 30 50 EIEA COc1cccc(Nc2nnc(S[C@H]3CC[C@@H](C#N)C3)s2)c1 253428899 LOUGKXLLRDJHMP-MFKMUULPSA-N 332.454 4.075 30 50 EIEA C=CCn1c(SCC(=C)C)nc2sc3c(c2c1=O)CCCC3 352391 YUZIIPFJYCLARK-UHFFFAOYSA-N 332.494 4.191 30 50 EIEA Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c([S@@](C)=O)n2)cc1 5659273 UENMMWVPUFESPR-DEOSSOPVSA-N 332.428 4.333 30 50 EIEA CCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)O 14880434 IZWSFJTYBVKZNK-UHFFFAOYSA-O 336.562 4.262 30 50 EIEA in-vivo N#Cc1c(-c2ccc([C@@H]3CCCCO3)o2)cc(-c2ccc[nH]2)nc1N 71752389 RREUXCZAOHBSQX-KRWDZBQOSA-N 334.379 4.032 30 50 EIEA COc1cccc(-c2cccc(NC(=O)N3CCC(C#N)CC3)c2)c1 96133840 VEGHOEKXDMLDKR-UHFFFAOYSA-N 335.407 4.130 30 50 EIEA Cc1cc[n+](CC(=O)c2ccc(Br)cc2)c2ccccc12 3090464 UKCHHIVAIOMDHT-UHFFFAOYSA-N 341.228 4.081 30 50 EIEA CN(CC#CC1(O)c2ccccc2-c2ccccc21)Cc1ccccc1 55498003 VPSVAJBVJWMLRH-UHFFFAOYSA-N 339.438 4.038 30 50 EIEA Sc1nnc(-c2ccc(Cl)cc2)n1N=Cc1ccccc1Cl 252429486 UPKZPSWHNGTULU-UHFFFAOYSA-N 349.246 4.423 30 50 EIEA Cc1ccc(-c2ccc(C#N)cc2)cc1NC(=O)c1n[nH]cc1Cl 2325855245 OEWQKFQDMYQPCG-UHFFFAOYSA-N 336.782 4.163 30 50 EIEA N#Cc1c2c(c(NCc3ccco3)n3c1nc1ccccc13)CCC2 183149 GAOUIZKZWMRRIC-UHFFFAOYSA-N 328.375 4.053 30 50 EIEA aggregator N#Cc1c(-c2ccccc2)cc(-c2cccc([N+](=O)[O-])c2)c(C#N)c1N 451219 AKKYIYHBZRIQEI-UHFFFAOYSA-N 340.342 4.254 30 50 EIEA COc1cc(/C=N/Nc2ccnc3cc(Cl)ccc23)ccc1O 4982087 DVHZBLUWFREWQV-KEBDBYFISA-N 327.771 4.048 30 50 EIEA C/C(=N\N1CCN(Cc2cccc3ccccc23)CC1)c1cccs1 12342959 COWBIFDIJVOARK-OQKWZONESA-N 349.503 4.443 30 50 EIEA C=C(C)[C@@H]1CC(=O)[C@H](C)[C@@H]([C@@H]2CCc3cc(OC)ccc3C2=O)C1 230509149 AWFFMSDYWLBCOX-UVDFWXMISA-N 326.436 4.248 30 50 EIEA Clc1cccc(Cl)c1C=NN1CCN(Cc2ccccc2)CC1 244673842 HWOCHRTUARLXGS-UHFFFAOYSA-N 348.277 4.145 30 50 EIEA C#CCN(CC)C(=O)Nc1ccc(-c2nc3ccccc3s2)cc1 2325743374 RPDMGBSTQXKDBR-UHFFFAOYSA-N 335.432 4.450 30 50 EIEA N#Cc1cc2c(nc1N[C@H]1CCCc3cn(C4CCCC4)nc31)CCC2 333246035 XFLPENIKUMFDLE-IBGZPJMESA-N 347.466 4.243 30 50 EIEA COc1ccc(OC)c(/C=N/Nc2nc3cc(C)ccc3cc2C)c1 4951978 COKBBSIAMURFBV-CIAFOILYSA-N 335.407 4.315 30 50 EIEA N#C[C@H]1CCC[C@@H](Nc2ccc(Cc3nnc4n3CCCCC4)cc2)C1 193294263 HDLXAUZJGRIGNZ-PKOBYXMFSA-N 349.482 4.090 30 50 EIEA O=C1/C(=C/c2ccc(O)c([N+](=O)[O-])c2)Oc2ccc3ccccc3c21 1775965296 ZPVNEFBCPNOOSL-YVLHZVERSA-N 333.299 4.070 30 50 EIEA N#Cc1ccc(Cl)c(C(=O)N2CCC[C@H]2c2cc(F)ccc2F)c1 2325818506 GOYJYYIIOSXWBG-KRWDZBQOSA-N 346.764 4.467 30 50 EIEA CSc1ccc(/C=N/N2CCN(c3ccc(Cl)cc3)CC2)cc1 2695772 YWCRLIIOCRMGKK-XSFVSMFZSA-N 345.899 4.218 30 50 EIEA N#Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 98071530 SYSUHFHVCJHDBN-UHFFFAOYSA-N 341.370 4.314 30 50 EIEA C[Si](C)(C)CCCN1C=CC(=C2C(=O)c3ccccc3C2=O)C=C1 195818648 OZBUGOLUDBTQSD-UHFFFAOYSA-N 337.495 4.434 30 50 EIEA C#CCCC1(CCC(=O)Nc2cc(F)ccc2N2CCCCC2)N=N1 952880427 FJMADXPSZMLXBV-UHFFFAOYSA-N 342.418 4.110 30 50 EIEA Cc1ccc(-c2nc(N/N=C/c3cccnc3)c3ccccc3n2)cc1 4989696 CJSCJQGMZQLTQM-OEAKJJBVSA-N 339.402 4.446 30 50 EIEA Cc1ccc(NC(=N\O)/C(=N/O)Nc2ccc(C)c(C)c2)cc1C 13286593 BGNPXXRPTZOHAA-UHFFFAOYSA-N 326.400 4.020 30 50 EIEA C=CCC(=O)N1CCO[C@@H](CC(c2ccccc2)c2ccccc2)C1 12072454 HMMDRGLZFDPTSS-FQEVSTJZSA-N 335.447 4.012 30 50 EIEA CC(C)[C@@H]1c2ccc3ccccc3c2Oc2nc(N)c(C#N)c(N)c21 253470852 HBUWGKDMAUXFSI-OAHLLOKOSA-N 330.391 4.164 30 50 EIEA C=C(C)COc1cccc(NC(=O)N[C@H](CCC)c2nccn2C)c1 299768393 UTOROHJCMGDYCR-QGZVFWFLSA-N 342.443 4.038 30 50 EIEA Cc1cccc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(F)cc2)C3)c1 4914597 OWBBIUUXEPUDLS-SJLPKXTDSA-N 349.405 4.138 30 50 EIEA Cc1cc(C)cc(OCc2ccc(/C=C/C(=O)c3ccnn3C)o2)c1 6922063 JIEUQGVJWFLLAC-VOTSOKGWSA-N 336.391 4.105 30 50 EIEA Cc1cc(C)c(C#N)c(-c2cccc(C(=O)N3CC=C[C@H]3C(C)C)c2)n1 426551734 BXTKBNFBETXWJP-FQEVSTJZSA-N 345.446 4.274 30 50 EIEA CC(Nc1ccc(Br)cc1)=C1C(=O)CC(C)(C)CC1=O 446613 TVCGYENOEBWDJL-UHFFFAOYSA-N 336.229 4.093 30 50 EIEA Cc1cc(C(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)no1 3908634 LKSJZZSXJLKEIT-NSHDSACASA-N 343.452 4.320 30 50 EIEA Cc1cccc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cccs2)C3)c1 4520718 AODLUYOBLGFFGE-LSDHHAIUSA-N 337.444 4.061 30 50 EIEA Cc1ccccc1-c1cc[n+](CC(=O)c2ccc3ccccc3c2)cn1 6319284 UWGMVDUZQJVDJU-UHFFFAOYSA-N 339.418 4.381 30 50 EIEA C=C1C[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@]1(O)C(C)=O 1857795363 CAHSRYQWSFJFGS-CIQOUTPZSA-N 342.479 4.005 30 50 EIEA CC1(C)CC(=O)C(C(=O)c2ccccc2)=C(NCc2ccccc2)C1 101356612 WNSXLUPRTCIGEB-UHFFFAOYSA-N 333.431 4.302 30 50 EIEA N#Cc1c2c(c(N3CCCCCC3)n3c1nc1ccccc13)CCC2 135260 POUIOQIDDHSBKX-UHFFFAOYSA-N 330.435 4.228 30 50 EIEA Cc1cc(/C=N/O)c(C)c(COCc2cc(C)cc(/C=N/O)c2C)c1 272619 PKYOLASHJFLIPO-VGENTYGXSA-N 340.423 4.253 30 50 EIEA CCCCOc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1OC 2774003 SFQOCOYPBBIBFZ-UHFFFAOYSA-N 336.387 4.337 30 50 EIEA C[C@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccc(CC#N)cc1 12380801 JJRWXDKOADHCDR-HNNXBMFYSA-N 330.387 4.312 30 50 EIEA OC(C[C@@H]1CCCCC(O)=N1)=Nc1ccccc1[C@@H](O)C(F)(F)F 328588067 OQGIAGFGJKWCMZ-ZUZCIYMTSA-N 344.333 4.160 30 50 EIEA Cc1ccc(/N=C/c2cc([N+](=O)[O-])ccc2O)cc1Br 2821003 QLLSTRGVYWNNIZ-LZYBPNLTSA-N 335.157 4.122 30 50 EIEA Cc1ccccc1-c1n[nH]c(=S)n1/N=C/c1cccc(Cl)c1 6056311 TZAFWSDVPZSUNX-VCHYOVAHSA-N 328.828 4.452 30 50 EIEA C/C(=N\N=c1\[nH]c(-c2ccc(Cl)cc2)cs1)c1ccc(O)cc1 43761267 PWNOLJKGXXONNQ-RGVLZGJSSA-N 343.839 4.427 30 50 EIEA Cc1ccc([C@H]2C[C@@H](C)CCN2CCCC2(C#N)CCOCC2)o1 282105141 WLJWOMPKZJWTHG-FUHWJXTLSA-N 330.472 4.462 30 50 EIEA C#CCCC1(CCC(=O)N2C[C@H](c3ccccc3)[C@H]3CCC[C@H]32)N=N1 952880917 KMOQAPXAHDLUNR-GUDVDZBRSA-N 335.451 4.137 30 50 EIEA O/N=C/c1cn(-c2ccccc2)nc1-c1cccc(Br)c1 446087 DSCJGPNVYSAHOS-VCHYOVAHSA-N 342.196 4.110 30 50 EIEA CCOc1cc(C#N)cc(Cl)c1OCc1cccc([N+](=O)[O-])c1 4827134 MNMRLKRJRNVVFY-UHFFFAOYSA-N 332.743 4.098 30 50 EIEA Cc1ccc(CN2CCN(/N=C/C=C/c3ccccc3)CC2)c(C)c1 19800699 QGVJEJVKSHEMCS-HJEIRYQDSA-N 333.479 4.120 30 50 EIEA Cc1cccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cccs2)C3)c1 4520717 AODLUYOBLGFFGE-GJZGRUSLSA-N 337.444 4.061 30 50 EIEA C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccccc1C#N 357625 ODFAWACEDNDXSE-JTQLQIEISA-N 335.190 4.271 30 50 EIEA CSc1cc(-c2ccccc2)n(Cc2ccc(C)cc2)c(=O)c1C#N 1388919 XONAPNFCXJFJNU-UHFFFAOYSA-N 346.455 4.466 30 50 EIEA C/C(=N\Nc1cc(C)nc(-c2ccccc2)n1)c1ccc([N+](=O)[O-])cc1 4947397 PZZFWLQOHWRKEB-HYARGMPZSA-N 347.378 4.196 30 50 EIEA CCC/C(=N\OCC)C1=C(O)C[C@H]([C@@H]2CCCSC2)CC1=O 26978387 GGWHBJGBERXSLL-DTBJURTMSA-N 325.474 4.113 30 50 EIEA in-vitro C=CCS[C@H](C)C(=O)Nc1ccccc1Sc1c(C)n[nH]c1C 55211363 XBTLQWFVMFERCO-CYBMUJFWSA-N 347.509 4.424 30 50 EIEA C=CCc1ccc(C(=O)N2CCO[C@H](c3ccc(Cl)cc3)C2)cc1 67954894 DLOBUCZNRFXKMP-IBGZPJMESA-N 341.838 4.282 30 50 EIEA C=CC[C@@H](CC)/N=C(/O)Nc1cccc2c1CN(c1nccs1)C2 328588502 RETUTMPKWFMVGO-CQSZACIVSA-N 342.468 4.344 30 50 EIEA Cc1cccc(NC(=S)N/N=C/c2c(O)ccc3ccccc23)c1 731361 CSEFMPIFXDGPGZ-UDWIEESQSA-N 335.432 4.174 30 50 EIEA Cc1ccccc1/C=N/n1c(S)nnc1-c1ccc(Cl)cc1 1299736 GXUGHZJOKMKRLX-VCHYOVAHSA-N 328.828 4.078 30 50 EIEA COc1ccc(C(=O)/C=C/c2cc(Cl)c3c(c2)OCOC3)cc1 4770971 NYNYRVQKDMXTAT-FARCUNLSSA-N 330.767 4.111 30 50 EIEA COc1cc(/C=N/O)cc(Cl)c1OCc1ccc(Cl)cc1 16195478 UDDAHUCFQIMMRT-QGMBQPNBSA-N 326.179 4.389 30 50 EIEA CC(=O)O[C@H]1CC[C@@H]2[C@@H]3CC[C@]4(C)CC(=O)C=C[C@@H]4[C@H]3CC[C@@]12C 257346573 SYCFUMIHMFWFGR-MEBXZZOTSA-N 330.468 4.306 30 50 EIEA C[C@@H](Oc1cccc(CO)c1)/C(O)=N/[C@@H]1C[C@H]1c1ccc(Cl)cc1 328596975 CBARHUKMABYHAG-OCBCSQNSSA-N 345.826 4.112 30 50 EIEA N#Cc1cc2c(nc1N[C@@H]1CCCc3cn(C4CCCC4)nc31)CCC2 333246048 XFLPENIKUMFDLE-LJQANCHMSA-N 347.466 4.243 30 50 EIEA CC(Nc1ccc(Br)cc1)=C1C(=O)c2ccccc2C1=O 467574 OEMDESFWFARQBJ-UHFFFAOYSA-N 342.192 4.214 30 50 EIEA C/C(=N\N1CCN(c2ccccc2)CC1)c1ccc2ccccc2c1 5129867 DSEQZWYEEOMRMX-PTGBLXJZSA-N 329.447 4.386 30 50 EIEA Oc1ccc(Br)cc1/C=N\Nc1nc2ccccc2s1 16671215 OCVIGUACSOHJHP-PXNMLYILSA-N 348.225 4.210 30 50 EIEA CN(C)/C=C/C(=O)c1ccc(OCc2c(F)cccc2Cl)cc1 1406439 PHLLAAIMAXZINU-ZHACJKMWSA-N 333.790 4.316 30 50 EIEA C=CCC(=O)N1CCO[C@H](CC(c2ccccc2)c2ccccc2)C1 12072455 HMMDRGLZFDPTSS-HXUWFJFHSA-N 335.447 4.012 30 50 EIEA CCCC(=O)C1=C(Nc2cccc([N+](=O)[O-])c2)CC(C)(C)CC1=O 100319210 COKBDCULQPESIP-UHFFFAOYSA-N 330.384 4.019 30 50 EIEA COc1ccccc1[C@@H]1C[C@H]1C(=O)[C@H](C#N)c1nc2ccccc2s1 248249136 OFGDDQKGRBRAEO-ZNMIVQPWSA-N 348.427 4.285 30 50 EIEA OC1=N[C@H](C/C(O)=N/[C@]2(C(F)(F)F)CCc3ccccc32)CCC1 329678196 WWIZYNRVYLGFIR-BLLLJJGKSA-N 340.345 4.246 30 50 EIEA COC(=O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 1857667003 XWFWMYFLNHTEBF-ZKHIMWLXSA-N 330.468 4.308 30 50 EIEA CCc1c(C)nc(S[C@@H](C(=O)O)c2ccccc2)c(C#N)c1C 4973876 AQQRHQRTRXHWHV-MRXNPFEDSA-N 326.421 4.051 30 50 EIEA CC(C)(C)c1ncc(/C=C/C(=O)c2ccc(OC(F)F)cc2)cn1 253426360 SWOVKIXWXQEJHF-RUDMXATFSA-N 332.350 4.272 30 50 EIEA C=CCc1cc(C(=O)N(C)[C@H](C)c2nc(C)sc2C)ccc1OC 952961335 CMMQFUMBCTYYEN-GFCCVEGCSA-N 344.480 4.330 30 50 EIEA Cc1ccc(-c2cs/c(=N/N=C/c3ccc(F)cc3)[nH]2)c(C)c1 5125414 BIYRFJNCQVZDBA-KEBDBYFISA-N 325.412 4.434 30 50 EIEA Fc1ccccc1-c1n[nH]c(=S)n1/N=C/c1ccccc1Cl 5998102 CYNHPQUVAFQUOZ-GIJQJNRQSA-N 332.791 4.282 30 50 EIEA CCOc1cc(Cl)ccc1NC(=O)c1c(F)cc(C#N)cc1F 126698115 NEFOWGSQIFUOAQ-UHFFFAOYSA-N 336.725 4.141 30 50 EIEA C[C@]12CC[C@@H]3[C@H](CC=C4CC5(CC[C@@]43C)OCCO5)[C@@H]1CC[C@@]21CO1 253499820 OULYBQZTBUFJRZ-LEKSSAKUSA-N 344.495 4.461 30 50 EIEA biogenic Cc1n(C(F)F)c2ccccc2[n+]1CC(=O)c1ccc(Cl)cc1 2597959 SDLSMWXYDOPXTI-UHFFFAOYSA-N 335.761 4.169 30 50 EIEA Clc1cccc(Cl)c1/C=N/N1CCN(Cc2ccccc2)CC1 19771325 HWOCHRTUARLXGS-FYJGNVAPSA-N 348.277 4.145 30 50 EIEA Cc1nc(-c2ccc([C@H](C)N3CCCCC3)cc2)c(C#N)cc1C(=O)O 215691996 KZZBTGZLBMHDQT-HNNXBMFYSA-N 349.434 4.174 30 50 EIEA C[C@H]1C[C@@H](C)O[C@H]1C(=O)Nc1sc(-c2ccccc2)cc1C#N 332212826 VHZGWENPSZVGTP-HWWQOWPSSA-N 326.421 4.039 30 50 EIEA N#C[C@@H](c1ccc([N+](=O)[O-])cc1)c1ncc(C(F)(F)F)cc1Cl 168584 QKHYZVNJBQELIN-NSHDSACASA-N 341.676 4.317 30 50 EIEA CC(C)(C#CC(O)(c1ccccc1)c1ccccc1)N1CCCCC1 1234562 QSCFTSNMHZWOCY-UHFFFAOYSA-N 333.475 4.190 30 50 EIEA C=CC[C@]1(CO)CCCN(Cc2ccc(-c3ccc(OC)cc3)o2)C1 91973914 PIDNWHBJLWMLPJ-NRFANRHFSA-N 341.451 4.106 30 50 EIEA N#CCOc1ccccc1/C=C/c1nc2ccc(C(=O)O)cc2s1 225458205 HUIBDRAWZDOEDU-SOFGYWHQSA-N 336.372 4.067 30 50 EIEA C=CCCC(=O)N[C@H]1CC(C)(C)Cc2c1cnn2-c1ccccc1C 12454489 UOXWUQIRWRQICR-KRWDZBQOSA-N 337.467 4.277 30 50 EIEA Clc1ccc(CN2CCN(/N=C/c3ccccc3Cl)CC2)cc1 19879397 RLBNMZRGIPWWGZ-FYJGNVAPSA-N 348.277 4.145 30 50 EIEA CC1(C)OB(c2cccc(OCc3cccc(Cl)c3)c2)OC1(C)C 310511506 JPANYMDDHMCEFN-UHFFFAOYSA-N 344.647 4.218 30 50 EIEA CC1(C)CCCc2sc(N/C(O)=N/[C@H]3CCOC4(CCC4)C3)nc21 329579563 PKTSXBTYRIRTDK-LBPRGKRZSA-N 349.500 4.185 30 50 EIEA CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cccs1 19772286 DIAOOWNEGNTNMG-VOJFVSQTSA-N 345.464 4.058 30 50 EIEA N#Cc1ccccc1C(=O)N1CCC[C@]2(C=Cc3ccccc3O2)CC1 65405365 FNUZPMRMRLXMMH-QFIPXVFZSA-N 344.414 4.029 30 50 EIEA N#CC1(Nc2ccc(Cl)cc2)CCN(Cc2ccccc2)CC1 393833 VVMOFVNFPBAHLP-UHFFFAOYSA-N 325.843 4.310 30 50 EIEA N#Cc1c(NC(=O)c2cc(-c3ccccc3)on2)sc2c1CCCC2 614632 VORBTJDJTPLDJM-UHFFFAOYSA-N 349.415 4.406 30 50 EIEA C=CCn1c(SCc2cccc(C#N)c2)nnc1-c1ccccc1O 13120051 WQBPTKNUZRHSMH-UHFFFAOYSA-N 348.431 4.001 30 50 EIEA CSc1cc(-c2ccccc2)n(Cc2cccc(C)c2)c(=O)c1C#N 1388950 JTKINSZHNVFNHF-UHFFFAOYSA-N 346.455 4.466 30 50 EIEA ClC(=C\c1ccccc1)/C=N/N1CCN(c2ccccc2)CC1 1743133 RGTKOSWKGIVYRM-TXWVUNSISA-N 325.843 4.074 30 50 EIEA CCn1c(SCCCC2(C#N)CCOCC2)nc2ccccc21 253423927 PGVQILZHPOYIME-UHFFFAOYSA-N 329.469 4.249 30 50 EIEA CC(=O)[C@]12O[C@@]1(C)C[C@@H]1[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 253501527 CBOGURZXXNBKGU-GQRWTZDKSA-N 346.511 4.117 30 50 EIEA Cc1ccccc1[C@](C=O)(C[Si](C)(C)C)n1nnc2ccccc21 195780494 FDMBJCHOBMMWEH-IBGZPJMESA-N 337.499 4.020 30 50 EIEA CCc1cccc2c1OCC[C@H]2/N=C(/O)Cc1ccc(Cl)cn1 330033239 YAYXODIBYKOCPR-MRXNPFEDSA-N 330.815 4.320 30 50 EIEA Oc1c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F 2504711 MLXJPZBMOLLESC-UHFFFAOYSA-N 332.121 4.311 30 50 EIEA in-vitro C=CCOc1ccc(C(=O)Nc2cc(C)c(Cl)cc2OC)cc1 4842125 MMRAHMXRQJGUOM-UHFFFAOYSA-N 331.799 4.474 30 50 EIEA ClC1=C(/C=N/OCCN2CCCCCC2)CCc2ccccc21 43761451 MQJVGDJEZNLAHV-RCCKNPSSSA-N 332.875 4.461 30 50 EIEA CCn1cc(CN2CCc3[nH]c4c(Cl)cccc4c3C2)cc1C#N 77355047 JMBQYHYWEIYPET-UHFFFAOYSA-N 338.842 4.073 30 50 EIEA C=CCN(CC=C)Cc1nc(-c2ccc(OC)c(C)c2C)oc1C 12058666 HGWPKLDVJPMDHN-UHFFFAOYSA-N 326.440 4.449 30 50 EIEA CCCN(CC#Cc1ccccc1)Cc1cccn1-c1ccccn1 55041960 KOUBCQNOEFPXRE-UHFFFAOYSA-N 329.447 4.136 30 50 EIEA N#C[C@H](C(=O)CC1CCCC1)C(=O)Nc1ccc(Cl)cc1Cl 113144589 GUDPKFZKTWBTII-GFCCVEGCSA-N 339.222 4.221 30 50 EIEA CC(C)(C)n1cc(C#N)c(NC(=O)c2cc(Cl)sc2Cl)n1 266828116 BTDIHNJAUXKFAG-UHFFFAOYSA-N 343.239 4.130 30 50 EIEA C[C@@H]1CCC[C@](C#N)(NC(=O)c2ccc(C(F)(F)F)c(F)c2)C1 438932959 DIDWWQAHTUXQKE-BMIGLBTASA-N 328.309 4.047 30 50 EIEA Cc1ccc(/C=N/n2c(S)nnc2-c2ccc(C(C)(C)C)cc2)o1 16996566 NCBZJPBCZXTQRI-YBFXNURJSA-N 340.452 4.315 30 50 EIEA Cn1nccc1[C@@H]1CCCCN1C(O)=Nc1ccc(F)c(C2CC2)c1 328588015 LWUWUISYXJDDPD-SFHVURJKSA-N 342.418 4.209 30 50 EIEA N#CCc1ccc(NC(=O)c2ccc(CN3CCCCCC3)cc2)cc1 38849882 DUKUKQFMKIDDDI-UHFFFAOYSA-N 347.462 4.381 30 50 EIEA CC(=O)Oc1c(C(C)C)cc(B2OC(C)(C)C(C)(C)O2)cc1C(C)C 169807389 PPXVPPWKBRJTNK-UHFFFAOYSA-N 346.276 4.158 30 50 EIEA CC1(C)CC(=O)C(=NNc2cc(C(F)(F)F)ccc2Cl)C(=O)C1 41837 UGVSYFVMTYXUNG-UHFFFAOYSA-N 346.736 4.085 30 50 EIEA CCCCCCCCCCCCCCC[C@@H]1[C@H](N)C(=O)N(C)N1C 100814471 MLOYETIONQWLDL-MOPGFXCFSA-N 339.568 4.482 30 50 EIEA CCOC(=O)[C@@H]1C(=O)C=C(c2ccsc2)C[C@@H]1c1cccc(F)c1 170615267 RTOKJBUJALOTRM-AEFFLSMTSA-N 344.407 4.207 30 50 EIEA C=CCn1c(SCc2ccc(Cl)cc2)nnc1-c1ccncc1 6698359 QSGFTRPJHSPHJN-UHFFFAOYSA-N 342.855 4.472 30 50 EIEA CCCCCCCC[C@@H](O)/C=C/C=C\C=C\[C@@H](O)CCCC(=O)O 64858062 NGTXCORNXNELNU-SCFGRGRNSA-N 338.488 4.382 30 50 EIEA in-vitro CCCC(=O)C1=C(N2CCCC2)C[C@H](C[C@@H](C)SCC)CC1=O 287486 MDCRZNOMFMQRMO-CABCVRRESA-N 337.529 4.216 30 50 EIEA Cc1ccc(N2CCN(/N=C/c3ccc(C(C)(C)C)cc3)CC2)cc1 1743475 YMVYNCROCCQKOP-HAVVHWLPSA-N 335.495 4.449 30 50 EIEA C/C(=N\N1CCN(Cc2ccccc2)CC1)c1ccc2ccccc2c1 33322832 ZCSXUGSPSXIMLQ-LYBHJNIJSA-N 343.474 4.382 30 50 EIEA N#Cc1cccnc1-c1ccc(C(=O)N2CC[C@@H]3CCCC[C@H]3C2)cc1 426379680 JPXCWCQMSLISQJ-JXFKEZNVSA-N 345.446 4.273 30 50 EIEA COc1ccc(C2(C#N)CCC(C(=O)O)CC2)cc1OC1CCCC1 5871 CFBUZOUXXHZCFB-UHFFFAOYSA-N 343.423 4.053 30 50 EIEA investigational C=CCc1cccc2cc(C(=O)Nc3cc(C)ccc3C)c(=O)oc12 105036 CLOUQQOHMRMNTJ-UHFFFAOYSA-N 333.387 4.391 30 50 EIEA C=CCn1c(Cc2ccccc2)nnc1SCC(=O)c1ccccc1 2886245 HVJXSPXUIJLRNP-UHFFFAOYSA-N 349.459 4.030 30 50 EIEA N/C(=N\OC(=O)CC(c1ccccc1)c1ccccc1)c1ccccc1 4905491 RTANNFRIUGTUHI-UHFFFAOYSA-N 344.414 4.072 30 50 EIEA CCCCCC(=O)CC[C@@H]1C(=O)C=C[C@H]1C/C=C\CCCC(=O)O 100016287 GCYWVCQBMLYQGZ-RCVQAOCZSA-N 334.456 4.489 30 50 EIEA in-vitro COc1ccc([C@@H]2CC(=O)C=C(NCc3ccc(Cl)cc3)C2)cc1 100606899 GHUQUZGNRDXUAT-INIZCTEOSA-N 341.838 4.469 30 50 EIEA O/C(CC1CCCCC1)=N/C1CCC(/C(O)=N\Cc2cnc[nH]2)CC1 329745257 RDBNOINQMHYGCO-UHFFFAOYSA-N 346.475 4.352 30 50 EIEA Br/C(=N\Nc1nc2ccccc2s1)c1ccccc1 4950439 DYAPDBCIZACZKY-LGMDPLHJSA-N 332.226 4.465 30 50 EIEA N#Cc1cccc(-c2nccn2CC[C@@H]2CCCN3CCCC[C@H]23)c1 1857702013 WBFWDAYLUXJKSL-AZUAARDMSA-N 334.467 4.076 30 50 EIEA Cc1ccc(C(=O)N/C(=C/c2ccccc2)C(=O)c2nccs2)cc1 4529985 NWAKSLWLGSRJFW-GHRIWEEISA-N 348.427 4.105 30 50 EIEA Cc1ccc(F)c(NC(=S)N/N=C/c2cncc3ccccc23)c1 1875265494 DQWLBGZBXWCCDY-SRZZPIQSSA-N 338.411 4.003 30 50 EIEA C=CCN(Cc1nc(-c2ccccc2)no1)C(=O)c1ccc(C)c(C)c1 6729255 JHRQWEWUVJEBEN-UHFFFAOYSA-N 347.418 4.182 30 50 EIEA N#Cc1ccnc(Oc2cc(F)c(CN3CCCC3)c(Cl)c2)c1 67983443 BXYFRJBDVUHHKO-UHFFFAOYSA-N 331.778 4.134 30 50 EIEA N#Cc1cnc(Nc2cccc(-c3ccon3)c2)c(Br)c1 1187709656 XHKJRTHTSVJTNW-UHFFFAOYSA-N 341.168 4.114 30 50 EIEA C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)c1ccc(Cn2nc(C)cc2C)cc1 1506420345 DGLMAXQXZBJMGY-DYESRHJHSA-N 349.478 4.284 30 50 EIEA N#Cc1c2c(c(Nc3ccc(O)cc3)n3c1nc1ccccc13)CCC2 308215 HLBVUEBBNPWRIH-UHFFFAOYSA-N 340.386 4.297 30 50 EIEA COc1ccc(NC(=O)O/N=C\c2ccc(Br)cc2)cc1 4456555 GIXHTZAJGRMGLW-YVLHZVERSA-N 349.184 4.040 30 50 EIEA CC(=O)c1ccc(C(=O)N(CC#Cc2ccccc2)CC(C)C)s1 55036965 CZQLTNUVTDHCPG-UHFFFAOYSA-N 339.460 4.101 30 50 EIEA C[C@@H]1CCC[C@@](C#N)(NC(=O)c2ccc(C(F)(F)F)c(F)c2)C1 438932965 DIDWWQAHTUXQKE-MEBBXXQBSA-N 328.309 4.047 30 50 EIEA Cc1nc(-c2ccccc2)nc(N/N=C/c2ccc([N+](=O)[O-])cc2)c1C 4595683 GBNFNSLFAMMCLY-UDWIEESQSA-N 347.378 4.115 30 50 EIEA Cc1ccc(O[C@@H](C)C/N=C(/O)C(C)(C)c2ccc(O)cc2)cc1 328594399 HYHNEHBMWRUBIJ-HNNXBMFYSA-N 327.424 4.402 30 50 EIEA Cc1cc(/C=C2\Oc3ccc(Br)cc3C2=O)ccc1O 1775964854 IKYBNJRSPUJTPL-CHHVJCJISA-N 331.165 4.079 30 50 EIEA COc1cc(/C=N\Nc2ccnc3cc(Cl)ccc23)ccc1O 32601798 DVHZBLUWFREWQV-JMIUGGIZSA-N 327.771 4.048 30 50 EIEA O=C1C(=C(NNc2ccccc2)c2ccccc2)C(=O)c2ccccc21 2582169 WJBVEZSNEBVULA-UHFFFAOYSA-N 340.382 4.094 30 50 EIEA C=CCN(Cc1nc(-c2ccc(C)cc2)no1)C(=O)c1ccc(C)cc1 7720212 JOCMJIUFAWHYHR-UHFFFAOYSA-N 347.418 4.182 30 50 EIEA CCCO[C@H]1CCCN(C(O)=Nc2nc(C3CCC3)cs2)CC1 328588463 PVAHBLCBQYCDQF-AWEZNQCLSA-N 337.489 4.237 30 50 EIEA Sc1nnc(-c2ccc(Cl)cc2)n1/N=C/C=C/c1ccco1 2244621 ZTGMZSZSLXXWJU-COQIBVDLSA-N 330.800 4.028 30 50 EIEA N#Cc1ccccc1Sc1ccccc1C(=O)Nc1nccs1 2500781 ANHTYDAZUKCFCX-UHFFFAOYSA-N 337.429 4.418 30 50 EIEA O=C(/C=C(/c1ccccc1)N1CCCCC1)c1ccc([N+](=O)[O-])cc1 4957508 GTQZVEXKNHQEDI-CYVLTUHYSA-N 336.391 4.305 30 50 EIEA COc1cc(/C=C/C(=O)c2cc(Cl)ccc2O)c(OC)cc1C 71404802 DZODLXJUMYSWSA-GQCTYLIASA-N 332.783 4.267 30 50 EIEA C[C@@H](/N=C(O)/C=C/COc1ccccc1)c1ccc2c(c1)OCCO2 328592715 PWEDXKXVOBFTCL-SBJJXXPASA-N 339.391 4.111 30 50 EIEA CCn1cc(CN2CCC[C@H]2c2nc3ccccc3s2)cc1C#N 77505010 YJWBVYAECGWKGP-KRWDZBQOSA-N 336.464 4.326 30 50 EIEA O=[S@@]1ON(c2ccccc2)[C@@H](c2ccccc2)N1c1ccccc1 231426780 XCPJXMDAPAUDOS-NTKDMRAZSA-N 336.416 4.222 30 50 EIEA CC(=O)[C@@H]1[C@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3C(=O)C[C@]21C 257358761 WFEIIAIREWCXNS-VAFXRAHQSA-N 342.479 4.149 30 50 EIEA N#CCOc1cccc(NC(=O)N2CC[C@H](C3CCCCC3)C2)c1 820000577 IDBBXRHBUQIZPW-INIZCTEOSA-N 327.428 4.023 30 50 EIEA CC(/C=N/c1c(C)n(C)n(-c2ccccc2)c1=O)=C\c1ccccc1 130810 YBWCPSCAAJZPFI-SNRRJUOISA-N 331.419 4.290 30 50 EIEA Cc1ccc(NC(=O)CSc2nc(C)c(C)c(C)c2C#N)cc1C 1429275 QGGUTPLFBRJBPX-UHFFFAOYSA-N 339.464 4.226 30 50 EIEA C=CCSc1ccccc1C(=O)Nc1cc(OC)ccc1OC 6746198 RNNGFROPLBHQHW-UHFFFAOYSA-N 329.421 4.234 30 50 EIEA C=CCN1C(=O)/C(=C\c2cc(Cl)c(O)c(Cl)c2)SC1=S 12343654 UMADUVFNQHCZET-UXBLZVDNSA-N 346.260 4.086 30 50 EIEA N#CCOc1cccc(NC(=O)N2CC[C@@H](C3CCCCC3)C2)c1 820000578 IDBBXRHBUQIZPW-MRXNPFEDSA-N 327.428 4.023 30 50 EIEA Cc1cc(O)ccc1N/C=C/C(=O)c1ccc(Br)cc1 464582 FEEVYJBVUFFCRG-CMDGGOBGSA-N 332.197 4.272 30 50 EIEA N#Cc1cc2c(nc1SCc1ccccc1F)C1CCN2CC1 4707126 UHQOIPBWUPIBKY-UHFFFAOYSA-N 325.412 4.082 30 50 EIEA C=CCN1C(=O)/C(=C/c2ccc(OCCCC)cc2)SC1=S 16115341 MLZAKZCNEUDPCP-QINSGFPZSA-N 333.478 4.253 30 50 EIEA CC(=O)[C@@H]1[C@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3C(=O)C[C@@]21C 71770155 WFEIIAIREWCXNS-JRPJDHJFSA-N 342.479 4.149 30 50 EIEA N#Cc1cccc(Nc2ncnc3c2cnn3-c2cccc(Cl)c2)c1 8583006 WQWAYCDAZHSWSG-UHFFFAOYSA-N 346.781 4.084 30 50 EIEA C[Si](C)(C)C#Cc1ccc(B2Nc3cccc4cccc(c34)N2)cc1 169744470 MEPMEHWNLKPBPQ-UHFFFAOYSA-N 340.311 4.302 30 50 EIEA in-vitro C/C(=N\N1CCN(Cc2cccc3ccccc23)CC1)c1ccccc1 20065761 WOARILBJWSWPBO-LYBHJNIJSA-N 343.474 4.382 30 50 EIEA N#Cc1cccc(C(=O)N2CCC[C@@H](CCc3ccc(F)cc3)C2)c1 71750297 ZKXHADHRSMHSHY-KRWDZBQOSA-N 336.410 4.182 30 50 EIEA O=C1CCCC2=C1[C@@H](c1cccc([N+](=O)[O-])c1)Nc1ccccc1N2 106667 YRROALCVPAGLLZ-LJQANCHMSA-N 335.363 4.181 30 50 EIEA CCCc1cc(NCc2cccnc2)n2c(nc3ccccc32)c1C#N 352604 WJUYRENXUVYLQD-UHFFFAOYSA-N 341.418 4.319 30 50 EIEA Cn1cc(C(=O)/C=C/c2ccc(COc3ccc(Cl)cc3)o2)cn1 6925518 YKTNLJKFNQQHHU-CMDGGOBGSA-N 342.782 4.142 30 50 EIEA Clc1ccc(/C=N/N2CCN(Cc3ccc(Cl)cc3)CC2)cc1 20189208 SLOTVJZGPUWLJS-FYJGNVAPSA-N 348.277 4.145 30 50 EIEA C[C@H](NCc1ccc(C#N)cc1Br)c1ccc(C#N)cc1 408513866 FENDXRQAJPSVKU-LBPRGKRZSA-N 340.224 4.043 30 50 EIEA COc1ccc(-c2cc(-c3ccccc3)c(C#N)c([S@](C)=O)n2)cc1 74091 IPWIMNYYYMAPFC-RUZDIDTESA-N 348.427 4.033 30 50 EIEA O=C1CC(c2ccccc2Cl)CC(=O)C1=CNc1ccccc1 449861 ZVHFYRUOLCPLJN-UHFFFAOYSA-N 325.795 4.352 30 50 EIEA N#Cc1cc2c(nc1S[C@H]1CCc3ccccc3C1=O)CCCC2 4978069 PDGBFNZTPAOWIM-SFHVURJKSA-N 334.444 4.122 30 50 EIEA COc1ccc2c(c1)OCC/C2=N\OC(=O)c1cccc2ccccc12 5074214 ALXSGXLTTFQYJZ-ZBJSNUHESA-N 347.370 4.192 30 50 EIEA COc1ccc(/C=N/n2c(-c3ccc(C)cc3)n[nH]c2=S)cc1C 6556819 GXWPMFCMCAZSNO-YBFXNURJSA-N 338.436 4.115 30 50 EIEA CCCCCCCCCCCCCCC[C@@H]1[C@@H](N)C(=O)N(C)N1C 100814467 MLOYETIONQWLDL-RTBURBONSA-N 339.568 4.482 30 50 EIEA O=C(O)c1ccc(/C=C2\Oc3c(Cl)cc(Cl)cc3C2=O)cc1 299738314 UGMOKFSILPPTSC-ACAGNQJTSA-N 335.142 4.308 30 50 EIEA CN(C(=O)c1ccc(-c2cccc(C#N)c2)cc1)C(C1CC1)C1CC1 426410446 GWGDRNTXGZPRJV-UHFFFAOYSA-N 330.431 4.486 30 50 EIEA Cc1nc(CC2CC2)oc1C(O)=Nc1nc2c(s1)C[C@H](C)CC2 329983348 BCGIUCXASJCXDT-SECBINFHSA-N 331.441 4.153 30 50 EIEA C=CCCC(=O)O[C@@H](Cn1ccnc1)c1ccc(Cl)cc1Cl 726500209 TZUMMFZWCBCCJP-HNNXBMFYSA-N 339.222 4.441 30 50 EIEA CCOC(=O)[C@H]1C(=O)C=C(c2ccsc2)C[C@@H]1c1cccc(F)c1 170615266 RTOKJBUJALOTRM-SJLPKXTDSA-N 344.407 4.207 30 50 EIEA Cc1ccccc1[C@](C#N)(CCCNCCNc1ccco1)C(C)C 5885492 ZKIXUCJACXZPPY-NRFANRHFSA-N 339.483 4.487 30 50 EIEA Cc1ccc(/C=N/n2c(-c3cccc(Cl)c3)n[nH]c2=S)cc1 5968170 KPONNSOFNJSYDD-VCHYOVAHSA-N 328.828 4.452 30 50 EIEA CC(O)=Nc1ccc(C)c(N=C(O)N2CCC[C@@H](OCC3CC3)C2)c1 328588937 YXESLZMKSWKAKR-QGZVFWFLSA-N 345.443 4.039 30 50 EIEA C[C@H](Oc1cccc(CO)c1)/C(O)=N/[C@@H]1C[C@H]1c1ccc(Cl)cc1 328596976 CBARHUKMABYHAG-UYHISHBKSA-N 345.826 4.112 30 50 EIEA C#CCCC1(CCC(=O)Nc2ccccc2Oc2ccccn2)N=N1 2325892454 OALYVDKBHMMKRH-UHFFFAOYSA-N 334.379 4.168 30 50 EIEA OC(=Nc1cc(Cl)c(Cl)cn1)N1CCC[C@@H]1c1ccncc1 328595277 PZIQFXCUAKMORX-CYBMUJFWSA-N 337.210 4.166 30 50 EIEA COc1cc(F)cc([C@@H]2CCCN(C(=O)C3(C#N)CCCCC3)C2)c1 2325875444 RVONMWDDZIKTIH-OAHLLOKOSA-N 344.430 4.014 30 50 EIEA COc1ccc(-c2nc(C#N)c(NCc3ccc(C)cc3)o2)cc1OC 1049996 VIAFJBLOUFDVOS-UHFFFAOYSA-N 349.390 4.151 30 50 EIEA N#Cc1cscc1C(=O)Nc1ccc2[nH]c(-c3ccco3)nc2c1 432667696 MIZKTQCPFDZJEW-UHFFFAOYSA-N 334.360 4.008 30 50 EIEA COc1ccc([C@H]2C[C@@H]2c2nc(C#N)c(NCc3ccccc3)o2)cc1 1857798917 GHEUJUBHCOIIFT-MSOLQXFVSA-N 345.402 4.438 30 50 EIEA CCOc1ccc([C@@H](CC(=O)c2ccccc2)C(C#N)C#N)cc1OC 377304 JRPZCZOOSRRHQV-GOSISDBHSA-N 348.402 4.114 30 50 EIEA CC(C)(C#CCCCCC#CC(C)(C)N1CCCC1)N1CCCC1 2268292 DWYPNYSYIHDBNM-UHFFFAOYSA-N 328.544 4.302 30 50 EIEA N#CCCN(Cc1cccnc1)C(=O)Nc1ccc(Cl)c(Cl)c1 37868738 LRJOBDRVDRKYPD-UHFFFAOYSA-N 349.221 4.336 30 50 EIEA C=CCc1ccccc1OCCOc1c(Cl)cc(C=O)cc1OC 2874496 WXWSXPYERYCAQD-UHFFFAOYSA-N 346.810 4.347 30 50 EIEA C=CCc1ccc(OCCOc2ccc(C)cc2C=O)c(OC)c1 2875801 GDZUMDMYSYZTKI-UHFFFAOYSA-N 326.392 4.002 30 50 EIEA Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c([S@](C)=O)n2)cc1 5659270 UENMMWVPUFESPR-XMMPIXPASA-N 332.428 4.333 30 50 EIEA CN(C)c1ccc(/C=N\OC(=O)Nc2cccc3ccccc23)cc1 16671080 KXAVNASIUZFDST-STZFKDTASA-N 333.391 4.488 30 50 EIEA O=C1CCCC2=C1[C@H](c1cccs1)[C@@H]1C(=O)c3ccccc3C1=N2 19830957 VNQPVGLEMOTYAH-ROUUACIJSA-N 333.412 4.154 30 50 EIEA C[Si](C)(C)CCOC(=O)N1CC=C(c2cccc(C#N)c2)CC1 202939670 WSUJOBUFWOMRNC-UHFFFAOYSA-N 328.488 4.122 30 50 EIEA N#C/C(c1nc2ccccc2s1)=c1/[nH]c2cccc3cccc1c32 205602197 XUSDHVQZCDYVCA-RGEXLXHISA-N 325.396 4.372 30 50 EIEA C=CCc1cc(C(=O)N(C)[C@@H](C)c2nc(C)sc2C)ccc1OC 952961336 CMMQFUMBCTYYEN-LBPRGKRZSA-N 344.480 4.330 30 50 EIEA C=CCOc1ccc(/C=C2\N=C(c3ccccc3Cl)OC2=O)cc1 2081186 DOGXYTZSOKALTM-ATVHPVEESA-N 339.778 4.249 30 50 EIEA C=CCn1c(=S)[nH]c2sc3c(c2c1=O)CC[C@H](C(C)(C)C)C3 3899591 ACXZLTAPXZPLMQ-JTQLQIEISA-N 334.510 4.458 30 50 EIEA CSc1ccc(NC(=O)c2cc(F)c(F)cc2Cl)cc1C#N 3104727 YBRBCSVPWXWCHI-UHFFFAOYSA-N 338.766 4.464 30 50 EIEA CC1CCN(c2oc(COc3ccc(Cl)cc3)nc2C#N)CC1 4268546 CKZKTQNPUFOQBU-UHFFFAOYSA-N 331.803 4.015 30 50 EIEA O=C1/C(=C/NNc2nc3ccccc3s2)Sc2ccccc21 100366226 GDTYERMOCCTKCL-ZROIWOOFSA-N 325.418 4.043 30 50 EIEA CCCC(=O)C1=C(N2CCCC2)C[C@H](C[C@H](C)SCC)CC1=O 287490 MDCRZNOMFMQRMO-GJZGRUSLSA-N 337.529 4.216 30 50 EIEA Cc1ccc(/N=C/c2cc(Br)cc([N+](=O)[O-])c2O)c(C)c1 5542264 GVTFXGJXSCHTRN-CAOOACKPSA-N 349.184 4.430 30 50 EIEA N#Cc1cccc(-c2nccn2CCOc2cccc3cccnc23)c1 77380477 VRDHQCNQMCNQBX-UHFFFAOYSA-N 340.386 4.049 30 50 EIEA CCCCCCCC/C=C\CCCCCC(=O)OC[C@H](O)CO 98208566 OWGMAJRKMYGYBQ-HJCTWCACSA-N 328.493 4.140 30 50 EIEA in-vitro C=CCn1c(SCc2ccccc2Cl)nnc1-c1ccncc1 6726882 MZFODMVOVGUEHJ-UHFFFAOYSA-N 342.855 4.472 30 50 EIEA C=CCN(CC=C)C(=O)c1ccc(OC(C)C)c(Br)c1 8722898 AIGAOBPIRWQBBN-UHFFFAOYSA-N 338.245 4.051 30 50 EIEA CCc1ccc(C=NN2CCN(c3ccc(Cl)cc3)CC2)cc1 238950244 XHRUDPNKJJBSIW-UHFFFAOYSA-N 327.859 4.059 30 50 EIEA COc1ccccc1/C=C\C=Nn1c(S)nnc1C1CCCCC1 252429417 LZIPXNVTYQCQDR-LULDBNCYSA-N 342.468 4.170 30 50 EIEA COc1ccc([C@H]2C[C@H]2c2nc(C#N)c(N3CCC(C)CC3)o2)cc1 1857799192 QLHJFHXXJAADIH-IAGOWNOFSA-N 337.423 4.062 30 50 EIEA Cn1nc(C(F)(F)F)c(C#N)c1Oc1ccc(Cl)cc1Cl 1391310 JOHCMQQIOXCPAZ-UHFFFAOYSA-N 336.100 4.410 30 50 EIEA C=CCn1c(SCCCC)nc2sc3c(c2c1=O)CCCC3 2230196 CXCVJMSXSSXHSS-UHFFFAOYSA-N 334.510 4.415 30 50 EIEA C=CCc1c(C)nc2c(-c3ccccc3)cnn2c1N1CCCCC1 7636230 INWLCCYFHBHOMA-UHFFFAOYSA-N 332.451 4.424 30 50 EIEA CC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1 18155908 PMWXPUPDXYDMQY-NRFANRHFSA-N 332.403 4.213 30 50 EIEA Cc1ccc(CN2CCN(/N=C\c3ccc(C(C)C)cc3)CC2)cc1 22107645 JKZXKMLIFLCOIJ-KQWNVCNZSA-N 335.495 4.270 30 50 EIEA FC(F)(F)C(F)(F)C(F)(F)c1cc(Br)ccn1 306145423 FAFCPUVROCRVGD-UHFFFAOYSA-N 326.009 4.134 30 50 EIEA C=CCOc1ccc(/C=C/C(=O)c2cccc([N+](=O)[O-])c2)cc1OC 5068613 BCQVVPKKCQIBJB-VQHVLOKHSA-N 339.347 4.064 30 50 EIEA N#Cc1ccccc1C(=O)N1CCC[C@@]2(C=Cc3ccccc3O2)CC1 65405366 FNUZPMRMRLXMMH-JOCHJYFZSA-N 344.414 4.029 30 50 EIEA CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC(=O)[C@@H]3[C@H]4CCC[C@@]4(C)CC[C@H]32)C1 254405244 SDCOFNKFMXLZIF-DUWFINSESA-N 330.468 4.450 30 50 EIEA C#CCCC1(CCC(=O)N[C@H]2CC(C)(C)Cc3oc(C)cc32)N=N1 952881584 OHWDAPBAPHWUFA-HNNXBMFYSA-N 327.428 4.073 30 50 EIEA CC[C@H](Oc1ccccc1)C(=O)Nc1sc2c(c1C#N)CCCC2 64685 FYMKJXIUOQGUHW-INIZCTEOSA-N 340.448 4.295 30 50 EIEA N#Cc1ccccc1NC(=O)c1cc(Br)ccc1Cl 308463 JYOLQTUXNSVIFM-UHFFFAOYSA-N 335.588 4.226 30 50 EIEA C=CCc1ccc(OCCOCCOc2ccccc2F)c(OC)c1 2985126 BTHVADWQNMZCIM-UHFFFAOYSA-N 346.398 4.037 30 50 EIEA Cc1ccc2nc(CSc3nc4c(cc3C#N)CCCC4)[nH]c2c1 6493793 ZAEYVJKJLZAYDU-UHFFFAOYSA-N 334.448 4.309 30 50 EIEA C=CCN(Cc1nc(-c2cccc(C)c2)no1)C(=O)c1cccc(C)c1 7720171 JAAPKKCOKXQNGT-UHFFFAOYSA-N 347.418 4.182 30 50 EIEA CN(C)c1nccc(N(Cc2ccccc2)Cc2ccccc2)c1C#N 210123 FSZZPPMHTJCPBD-UHFFFAOYSA-N 342.446 4.226 30 50 EIEA COC1=CC2=CC[C@@H]3[C@@H]4CC[C@]5(CO5)[C@@]4(C)CC(=O)[C@H]3[C@@]2(C)CC1 253498882 AKWAWNXESMOSLR-AMQGKWNKSA-N 328.452 4.037 30 50 EIEA biogenic CCCCCCCCCCCC(=O)O[C@@H](CC(=O)O)C[N+](C)(C)C 32787508 FUJLYHJROOYKRA-KRWDZBQOSA-O 344.516 4.000 30 50 EIEA in-vitro CCc1nc([C@H](C#N)C(=O)[C@@H]2C[C@H]2c2cccc(F)c2)sc1C 252511393 GHPXIFAEBKBZEL-RRFJBIMHSA-N 328.412 4.133 30 50 EIEA C[C@@]12CCC(=O)C=C1CC[C@@]1(C)[C@H]2CC[C@@]2(C)[C@H](C(=O)CO)CC[C@@H]21 253531426 OZKHZCRNQRVNGM-CFPUCVPGSA-N 344.495 4.086 30 50 EIEA C=CCc1cccc2cc(C(=O)Nc3ccc(Cl)cc3)c(=O)oc12 458637 YJSXAYJBNAZLLV-UHFFFAOYSA-N 339.778 4.427 30 50 EIEA C#CCN1C(=O)S/C(=C/c2ccc(Sc3ccccc3)o2)C1=O 4694622 BBAXMYHFLBQLIO-SDNWHVSQSA-N 341.413 4.100 30 50 EIEA Cc1cc[n+](CC(=O)c2cccc(Br)c2)c2ccccc12 5793397 ZPCMRZYGKCXFNK-UHFFFAOYSA-N 341.228 4.081 30 50 EIEA C=CCSc1ccccc1C(=O)NC1CC(C)(C)NC(C)(C)C1 6746895 DHJKRCCMEYTOED-UHFFFAOYSA-N 332.513 4.004 30 50 EIEA COc1ccc(/C(C)=N/Nc2nnc(Cl)c3ccccc23)cc1 8657148 XBHWJCMUKRYRCR-YBFXNURJSA-N 326.787 4.128 30 50 EIEA Cc1cccc(C[C@H]2S/C(=N/c3ccc(Cl)cc3)NC2=O)c1 13477828 GEPFNCBPCOOYMU-OAHLLOKOSA-N 330.840 4.110 30 50 EIEA N#Cc1ccccc1C(=O)N1CCC[C@@H](CCc2ccccc2F)C1 71575830 GXKIKSJMANOCSW-INIZCTEOSA-N 336.410 4.182 30 50 EIEA N#Cc1ccccc1CN1CC[C@H](c2ccc3ccccc3c2)[C@@H](O)C1 212659064 IJQRHXGGKCGBGS-PKTZIBPZSA-N 342.442 4.062 30 50 EIEA Cl/C(C=NN1CCN(Cc2ccccc2)CC1)=C\c1ccccc1 245327757 QKKCESWVVGBVCJ-CWWMYSCLSA-N 339.870 4.070 30 50 EIEA CCN(CC)CC#C[C@]1(C)CC[C@@H]2[C@H](O1)c1ccccc1OC2(C)C 252693524 DOIWRONTGHFXHW-SYYKKAFVSA-N 341.495 4.429 30 50 EIEA biogenic C[C@@]12CCC(=O)C=C1C=C[C@H]1[C@H]2CC[C@@]2(C)[C@@H]1CC[C@@]21CCC(=O)O1 254799144 UJVLDDZCTMKXJK-NDDOAYCYSA-N 340.463 4.370 30 50 EIEA in-vitro N#Cc1cccc(-c2csc(NC(=O)[C@@H]3CCC(F)(F)C3)n2)c1 332115417 HGZXHPOLPKVCIT-GFCCVEGCSA-N 333.363 4.056 30 50 EIEA COc1ccc(/C(=N\Nc2cccc(C(=O)O)c2)c2ccccc2)cc1 4646497 WKSZSBDANBNQKW-ATJXCDBQSA-N 346.386 4.258 30 50 EIEA Cc1oc(-c2cccc(C(F)(F)F)c2)nc1CN1CCC[C@@H](C#N)C1 67843392 CEJPRZBKEJHBBW-ZDUSSCGKSA-N 349.356 4.404 30 50 EIEA CC1(C)C[C@H](/N=C(/O)Nc2nc3ccsc3s2)C(C)(C)O1 329496662 XGVAVLKMMCMUKL-VIFPVBQESA-N 325.459 4.030 30 50 EIEA CCOc1ccc(C(=O)Nc2sc3c(c2C#N)CCCC3)cc1 2790734 ZDZNRYQJVVHBHU-UHFFFAOYSA-N 326.421 4.150 30 50 EIEA C=C1C(C)(C)[C@H]2CC[C@@]1(C(=O)Nc1ccc(C(=O)OCC)cc1)C2 100268384 CXBVUQWXOGDQKD-MGPUTAFESA-N 327.424 4.184 30 50 EIEA biogenic C=Cc1ccc(CC/N=C(/O)c2cnn(CC(C)C)c2CC)cc1 328593991 GKZAORRNBYIUSD-UHFFFAOYSA-N 325.456 4.292 30 50 EIEA Cc1cccc(C/N=C(/O)[C@@H]2C[C@]23CCOc2cc(C)c(C)cc23)n1 328606163 QPWZOCIVXUESIY-RXVVDRJESA-N 336.435 4.204 30 50 EIEA N#CC1(c2ccc(-c3ccc([C@H]4CNC(=O)C4)cc3)cc2)CCCC1 2356159904 VBPGSQFIAVBAIR-LJQANCHMSA-N 330.431 4.292 30 50 EIEA C#CCOc1ccc2ccccc2c1CN1CCc2ccccc2C1 4038174 ZCASRYNPNNALDH-UHFFFAOYSA-N 327.427 4.410 30 50 EIEA O=C(c1cccc(Cl)c1)[C@@H]1CCCN(CC#Cc2ccccc2)C1 55133182 RYSJBDXZIHNSAC-LJQANCHMSA-N 337.850 4.286 30 50 EIEA CC(=O)c1ccc(/N=C/c2ccccc2I)cc1 4991746 LVRHAZHLOREOLO-LICLKQGHSA-N 349.171 4.244 30 50 EIEA Oc1ccccc1/C=N/C(/N=C/c1ccccc1O)c1ccccc1O 17777787 INHDIZFGNSQNTN-MSKUYSOUSA-N 346.386 4.040 30 50 EIEA COc1ccc(/C=C2\Oc3c(Cl)cc(Cl)cc3C2=O)cc1O 299738358 ZNSKCRDXZIMCEO-RZNTYIFUSA-N 337.158 4.324 30 50 EIEA N#Cc1cccc(Sc2nc(-c3ccccn3)nc3c2CCC3)c1 301628773 HUVAAHIXCXNMRU-UHFFFAOYSA-N 330.416 4.050 30 50 EIEA CC[C@H](OC(=O)Cc1ccc(Cl)cc1)C(O)=Nc1ccccc1 328592484 WXBQBRZXRCWJNT-INIZCTEOSA-N 331.799 4.493 30 50 EIEA CCCCOC(=O)N(CCC)OC(=O)Nc1ccc(Cl)cc1 2896811 UUDYJCKHLRMQRD-UHFFFAOYSA-N 328.796 4.452 30 50 EIEA C=CCc1ccccc1OCCOCCOc1ccccc1OCC 2984163 PGIZAHXBAAXSON-UHFFFAOYSA-N 342.435 4.288 30 50 EIEA C#CCN(CC=C)Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1C 23338952 GBJDCCFZLLAHQV-UHFFFAOYSA-N 334.341 4.290 30 50 EIEA O=C1/C(=C\C=C\c2ccc(F)cc2F)C[C@@H](C(=O)O)c2ccccc21 328593167 NBFGIBZPMNODRF-WTHJLPJLSA-N 340.325 4.359 30 50 EIEA C[C@@H](c1cccc(C#N)c1)N1CCC[C@H](c2cc(C(F)(F)F)n[nH]2)C1 332266452 FTMGRLVIAPRNBU-WFASDCNBSA-N 348.372 4.241 30 50 EIEA N#Cc1cccc(Br)c1OC(C(F)(F)F)C(F)(F)F 169725857 DBBXVHBXOWGVCE-UHFFFAOYSA-N 348.040 4.193 30 50 EIEA OC(=Nc1ccc2nc[nH]c2c1)c1cnc(-c2ccccc2F)s1 328591574 PNJPQWHUDWPXLZ-UHFFFAOYSA-N 338.367 4.462 30 50 EIEA C#CCCC1(CCC(=O)N2CC3(CCCC3)c3cccc(F)c32)N=N1 952880403 KDTUTNOOQWAAKW-UHFFFAOYSA-N 339.414 4.340 30 50 EIEA Cc1ccc(S(=O)(=O)O[C@H](C)C23CC4CC(CC(C4)C2)C3)cc1 4831727 XHCXOQXNIKQJFG-DGTBMVLOSA-N 334.481 4.305 30 50 EIEA COc1cc(/C=C2\Sc3ccccc3C2=O)cc2sc(=O)oc12 12418931 INHCMAQHPBSTRP-QPEQYQDCSA-N 342.397 4.193 30 50 EIEA C=CCN(Cc1ccc(C)s1)Cc1coc2ccccc2c1=O 63848895 NLQGJQOCECHVPQ-UHFFFAOYSA-N 325.433 4.351 30 50 EIEA Fc1cccc(F)c1-c1csc(CO/N=C2/CCCOCC2)n1 128270899 CPTVFSKSYYZOHX-JAIQZWGSSA-N 338.379 4.161 30 50 EIEA CCOC(=O)c1cccc(N/C(C)=C/C(=O)c2ccc(OC)cc2)c1 2994000 MFUJNMFHPXAXHP-WYMLVPIESA-N 339.391 4.071 30 50 EIEA C=CCn1c(SCc2ccccc2C#N)nnc1-c1ccccc1O 13124703 CRWIXPSUBHQPRT-UHFFFAOYSA-N 348.431 4.001 30 50 EIEA COc1cccc([C@H](C)/N=C(/S)NCc2ccc(Cl)cc2)c1 13497325 QTYNOGHLGAXYIX-LBPRGKRZSA-N 334.872 4.485 30 50 EIEA C=CC[C@@H]1CC=C[C@@H](C)N1Cc1c[nH]nc1-c1ccc(OC)c(F)c1 19772740 SGZDOWFVTSVKGL-RHSMWYFYSA-N 341.430 4.320 30 50 EIEA COCc1cc(C)nc(N/N=C/c2ccc(Cl)cc2Cl)c1C#N 5074007 JJBZBGJJIBQILG-DNTJNYDQSA-N 349.221 4.161 30 50 EIEA COC(=O)[C@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 253618167 XWFWMYFLNHTEBF-FJEWGBTGSA-N 330.468 4.308 30 50 EIEA C=CCc1cccc(C(C)C)c1NC(=O)NC1CCC(C(=O)O)CC1 263124413 XHWROEOGSQXBEW-UHFFFAOYSA-N 344.455 4.303 30 50 EIEA COc1cc(/C=C/[N+](=O)[O-])cc(Cl)c1OCc1ccccc1C#N 615568 SZDKJYIKLJJXMH-VOTSOKGWSA-N 344.754 4.047 30 50 EIEA O=C(/C=C\c1cccs1)C[C@@](O)(c1ccccc1)C(F)(F)F 16671155 WANRNSKSNHIDKE-WHLNPGIBSA-N 326.339 4.171 30 50 EIEA COc1ccc2c(c1)CC/C(=C\C=C\c1ccccc1[N+](=O)[O-])C2=O 25759313 NLGHWQRUTDLDSD-HUSDYWJVSA-N 335.359 4.372 30 50 EIEA C[C@H](c1cccc(C#N)c1)N1CCO[C@H](c2ccc(Cl)cc2)C1 188498560 FRCJZBHRXCBJCZ-KUHUBIRLSA-N 326.827 4.346 30 50 EIEA Cc1ccc2n(c1)cc(C)[n+]2CC(=O)c1ccc(-c2ccccc2)cc1 2895888 NDDAXZPNRXNQFE-UHFFFAOYSA-N 341.434 4.394 30 50 EIEA Clc1ccc(/C=N\N2CCN(c3ccc(Cl)cc3)CC2)cc1 15658734 SNKAXUOQCWMCII-MOSHPQCFSA-N 334.250 4.150 30 50 EIEA CN(Cc1ccc(Cl)s1)C(O)=Nc1cnc(C(C)(C)C)nc1 330418323 FHOFQTAYVCKZFF-UHFFFAOYSA-N 338.864 4.167 30 50 EIEA COc1cc(C(=O)/C=C/Nc2ccc(Cl)cc2)cc(OC)c1OC 459136 LBXGCVDBHJJYNJ-CMDGGOBGSA-N 347.798 4.174 30 50 EIEA Oc1ccc2ccccc2c1/C=N/n1c(-c2ccccc2)n[nH]c1=S 1243939 LZVRAPDGMBUQQD-UDWIEESQSA-N 346.415 4.349 30 50 EIEA COc1cc(C(=O)/C=C/c2ccc(Cl)cc2)cc(OC)c1OC 4725013 QVVHIXSRYJFOLF-RMKNXTFCSA-N 332.783 4.262 30 50 EIEA Clc1ccccc1/C=N/N1CCN(Cc2ccccc2Cl)CC1 19771514 ATINJQLEUWXRMA-FYJGNVAPSA-N 348.277 4.145 30 50 EIEA O=[N+]([O-])c1ccc(O)c(/C=N/n2c3ccccc3c3ccccc32)c1 33837002 FWIZHUHKGLSDNO-UDWIEESQSA-N 331.331 4.291 30 50 EIEA CCc1noc(C)c1N=C(O)N1C[C@H](c2ccc(C)cc2)C[C@H]1C 328588557 SHWKGDFFECPCNS-CZUORRHYSA-N 327.428 4.277 30 50 EIEA CC1(C)Cc2c(sc(NC(=O)c3ccc(Cl)cc3)c2C#N)CO1 107592 MURVUFHSCVABEQ-UHFFFAOYSA-N 346.839 4.377 30 50 EIEA Clc1ccc(COc2cccc(/C=N/n3cnnc3)c2)c(Cl)c1 450694 XOZSTCHVJNBOMF-ODCIPOBUSA-N 347.205 4.046 30 50 EIEA C/C(=N\N1C(=O)c2ccccc2NC12CCCCC2)c1ccccc1O 15837359 REBLISQVSOKIPI-HZHRSRAPSA-N 349.434 4.345 30 50 EIEA C=CCN(Cc1cccc(OC)c1)C(=O)c1cc(Cl)ccc1OC 55226512 WEWUWDVGEYXPCQ-UHFFFAOYSA-N 345.826 4.186 30 50 EIEA CC1(C)OB(CCCc2c(F)c(F)c(F)c(F)c2F)OC1(C)C 169746013 OEJKNMQASCTFFA-UHFFFAOYSA-N 336.109 4.407 30 50 EIEA CCOc1ccc(/C=N/Nc2nnc(Cl)c3ccccc23)cc1 17146433 AFNXPMPHQMNHBW-YBFXNURJSA-N 326.787 4.128 30 50 EIEA N#CCn1c(C=Cc2cccc(C(=O)O)c2Cl)nc2ccccc21 1857530565 RVVNTIATDOXMLL-UHFFFAOYSA-N 337.766 4.082 30 50 EIEA Cc1ccc(-c2cc(-c3cccc([N+](=O)[O-])c3)c(C#N)c(N)n2)cc1C 19891294 MGFYRDGGUURHDF-UHFFFAOYSA-N 344.374 4.395 30 50 EIEA CC[C@@H](c1ccncc1)n1ccnc1-c1ccc(C#CC(C)(C)O)cc1 71388627 SYMJUACITWLFCK-FQEVSTJZSA-N 345.446 4.067 30 50 EIEA CCOC(=O)[C@H]1C(=O)C=C(c2cccc(F)c2)C[C@@H]1c1cccs1 170620012 KFKHXWOPDPTCRT-CRAIPNDOSA-N 344.407 4.207 30 50 EIEA CCOC(=O)[C@H]1C(=O)C=C(c2ccsc2)C[C@@H]1c1ccc(F)cc1 170623392 OQPOQBPNAIRYFW-SJLPKXTDSA-N 344.407 4.207 30 50 EIEA C#CCCC1(CCC(=O)N[C@@H]2CCCOc3c(Cl)cccc32)N=N1 952879279 CRNGUJWDWFNANW-OAHLLOKOSA-N 345.830 4.026 30 50 EIEA CC(C)(O)C#C[C@@](O)(c1ccc(Cl)cc1)c1ccccc1Cl 466553 UBJFVIXHVRQNTI-GOSISDBHSA-N 335.230 4.004 30 50 EIEA Fc1ccc(NC(=S)N/N=C/c2cccc(Cl)c2Cl)cc1 2506362 TWPVQTRGYWJENA-QGMBQPNBSA-N 342.226 4.453 30 50 EIEA O=C(/C=C\c1cccs1)C[C@](O)(c1ccccc1)C(F)(F)F 16671153 WANRNSKSNHIDKE-CDNLZTBQSA-N 326.339 4.171 30 50 EIEA O/C(CCc1ccc(O)cc1)=N/[C@H](c1ccccc1)[C@@H]1CCOC1 328587356 GWMPTOUDSBMRCQ-YLJYHZDGSA-N 325.408 4.059 30 50 EIEA CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(C)cc2)C[C@@H]1c1ccccc1 66743 UOGLSKXPKAPSBV-CTNGQTDRSA-N 334.415 4.314 30 50 EIEA C=CCC[C@@H](C(=O)N(C)Cc1cc(Cl)cn1C)c1ccccc1 188534965 QPBSKKSORPTXRF-GOSISDBHSA-N 330.859 4.387 30 50 EIEA C#CCCC1(CCC(=O)NCC2(c3ccc(C)c(C)c3)CCC2)N=N1 952880481 GLIXFMPQBPUMET-UHFFFAOYSA-N 337.467 4.197 30 50 EIEA C=CCc1cccc2cc(C(=O)Nc3ccc(C)c(C)c3)c(=O)oc12 105732 CNEDGEGVFOJWOO-UHFFFAOYSA-N 333.387 4.391 30 50 EIEA C(=N\N=C(\Cc1ccccc1)c1nc2ccccc2[nH]1)\c1cccnc1 5018053 PRFGOBKPBDGXGF-XRMUUGKUSA-N 339.402 4.024 30 50 EIEA C=CCCC(=O)N[C@H]1CC(C)(C)Cc2c1cnn2-c1cccc(F)c1 11716869 VAKQBGQQBZCEDK-KRWDZBQOSA-N 341.430 4.107 30 50 EIEA C=CCOc1ccc(CNc2ccc(CCO)cc2OC)cc1Cl 225636280 AMGODXZAVWREKI-UHFFFAOYSA-N 347.842 4.060 30 50 EIEA CC(C)Oc1cccc(-c2cc(-c3cccnc3)c(C#N)c(N)n2)c1 67895800 PZUQMKPEERYRCT-UHFFFAOYSA-N 330.391 4.052 30 50 EIEA C[C@@H](c1cccc(C#N)c1)N1CCO[C@H](c2ccc(Cl)cc2)C1 188498540 FRCJZBHRXCBJCZ-LIRRHRJNSA-N 326.827 4.346 30 50 EIEA Cc1ncc(-c2ccccc2)cc1N=C(O)c1cnc2n[nH]c(C)c2c1 328586750 XGXOUYZKOKDXQJ-UHFFFAOYSA-N 343.390 4.273 30 50 EIEA CC(C)c1ccc2c(c1)[C@@H](NC(=O)NCC1CCC(C#N)CC1)CC2 331727605 YTKDJWKFFXZTNF-PMTKGXAQSA-N 339.483 4.426 30 50 EIEA N#C[C@H](C(=O)c1ccc(Cl)cc1Cl)c1nc2ccccc2[nH]1 86645 FPFJTOZAZJMXNZ-LLVKDONJSA-N 330.174 4.360 30 50 EIEA Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1OCc1ccccc1F 261507324 HKZFBNCOOLZPLE-UHFFFAOYSA-N 342.219 4.012 30 50 EIEA O/C(=N/[C@@H]1CCCOc2c(Cl)cccc21)c1ncoc1C1CC1 329005791 YTCRXHYSCFGOSN-CYBMUJFWSA-N 332.787 4.424 30 50 EIEA CC(/C=N/n1c(S)nnc1-c1ccc(C)cc1)=C\c1ccccc1 1260439 LQWBJPNUIFMSCU-HIBZGYDWSA-N 334.448 4.480 30 50 EIEA Cc1ccc(-c2c(C)sc(NC(=O)[C@H]3CCCO3)c2C#N)cc1 13327721 UQIMHCXEXYZOLW-OAHLLOKOSA-N 326.421 4.021 30 50 EIEA N#C[C@H](C(=O)c1cc2c(s1)CCCCC2)c1cnc2ccccc2n1 191001983 IWVFLFKZNWMUJD-AWEZNQCLSA-N 347.443 4.450 30 50 EIEA C=C(C)CN(Cc1nc2ccccc2n1CC(=C)C)C(=O)c1ccco1 334161348 AIJGRUYTJGIHQT-UHFFFAOYSA-N 349.434 4.424 30 50 EIEA CCc1cccc(C)c1N/C=C/C(=O)c1ccc(OC)c(OC)c1 352490 YJARWJYXMWESQR-VAWYXSNFSA-N 325.408 4.383 30 50 EIEA Cc1ccc(CN/C=C/C(=O)c2ccc(Br)cc2)cc1 18276823 JDAZPWVWORYCPF-ZHACJKMWSA-N 330.225 4.244 30 50 EIEA COc1ccc(Nc2ncc(C#N)c(Nc3ccccc3)c2C#N)cc1 235468 DUXQEVILMGHGCW-UHFFFAOYSA-N 341.374 4.321 30 50 EIEA CC[C@H](C)Oc1ccccc1[C@@H]1CC(=O)NC2=C1C(=O)CC(C)(C)C2 4916423 OCIYDOVPQKMEKK-ZFWWWQNUSA-N 341.451 4.111 30 50 EIEA CC1(C)CC(=O)C(=CNc2ccccc2C(=O)c2ccccc2)C(=O)C1 100580187 JGLRKVWJGOCMGB-UHFFFAOYSA-N 347.414 4.172 30 50 EIEA [N-]=[N+]=Nc1cc(N=[N+]=[N-])c2c(c1)[S@@](=O)N(Cc1ccccc1)C2=O 245255870 MBXOETBBBWBCLU-XMMPIXPASA-N 339.340 4.249 30 50 EIEA Cc1c(/N=C/c2cccc3ccccc23)c(=O)n(-c2ccccc2)n1C 61129 ZYDMCNSESYBGKM-HZHRSRAPSA-N 341.414 4.388 30 50 EIEA Nc1ccc(/C(=N/Nc2ccccc2)c2ccccc2)cc1[N+](=O)[O-] 4531733 PWRAQGXVTPWCTG-ZBJSNUHESA-N 332.363 4.042 30 50 EIEA C=CCN1C(=O)/C(=C\c2c(Cl)cccc2Cl)SC1=S 12343650 KKCZWDOYIVIUTL-YRNVUSSQSA-N 330.261 4.381 30 50 EIEA C[C@H](O)c1ccc(-c2ccc(C(=O)N3CCC(C)(C#N)CC3)cc2)cc1 426518163 BONHINVFFBOFAF-INIZCTEOSA-N 348.446 4.173 30 50 EIEA CCOC(=O)[C@@H](C#N)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 394867 CHZJQUIIMIBQFQ-CQSZACIVSA-N 331.456 4.233 30 50 EIEA Cc1ccccc1NC(=O)C(=O)[C@H](C#N)c1c(Cl)cccc1Cl 1613833 WFFUTFJBQABSPG-LLVKDONJSA-N 347.201 4.117 30 50 EIEA Cc1cccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)c1 4914608 OWBBIUUXEPUDLS-WMZOPIPTSA-N 349.405 4.138 30 50 EIEA COc1ccc(/N=C/c2cc(Cl)cc(Cl)c2O)c(OC)c1 100332897 MWIFPOSYNVIGJX-QGMBQPNBSA-N 326.179 4.467 30 50 EIEA N#CCC[C@@H](C#N)CN1CCC(c2ccccc2Br)CC1 189809861 RKGAGQZDJVBQGD-AWEZNQCLSA-N 346.272 4.072 30 50 EIEA NC(=O)c1cccc(/N=C/c2ccc(OCc3ccccc3)cc2)c1 297192 WNCQHYFEQRBAJC-OEAKJJBVSA-N 330.387 4.115 30 50 EIEA N#Cc1ccccc1OCCCN1CCC(Cc2ccccc2)CC1 2881239 AGIJYYOJJDOYET-UHFFFAOYSA-N 334.463 4.282 30 50 EIEA C=CCn1c(SCc2cccc(F)c2)nc2ccccc2c1=O 5077533 FFNRZUDSTKZVDZ-UHFFFAOYSA-N 326.396 4.014 30 50 EIEA N#Cc1cccc(-c2nccn2CCCc2nc3ccc(F)cc3[nH]2)c1 72474524 XOTCCNMIYFNUIN-UHFFFAOYSA-N 345.381 4.070 30 50 EIEA C=C(C)COc1ccc(NC(=O)[C@H](c2ccc(F)cc2)N(C)C)cc1 952961608 GEVIQKRCSILYQA-IBGZPJMESA-N 342.414 4.022 30 50 EIEA CN(C)c1ccnc(N(Cc2ccccc2)Cc2ccccc2)c1C#N 35334613 CCNHJWKQNZUWBC-UHFFFAOYSA-N 342.446 4.226 30 50 EIEA C=CCc1cccc(C(C)C)c1NC(=O)N1CC[C@@H]2CCN(C)C[C@@H]21 276359304 AEAQFEJOWLZYSA-LPHOPBHVSA-N 341.499 4.096 30 50 EIEA N#C[C@H]1CCCN(C(=O)Nc2cccc(SC(F)(F)F)c2)C1 299776240 LXUCKJICAKHNBA-SNVBAGLBSA-N 329.347 4.066 30 50 EIEA N#C[C@@H](c1ccccc1)[C@@H]1CCCN1C(=O)Nc1ccc2[nH]ccc2c1 363116244 FQESGBRUGPIXQO-ICSRJNTNSA-N 344.418 4.472 30 50 EIEA CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 2557155 DJPZSBANTAQNFN-PXQJOHHUSA-N 330.468 4.450 30 50 EIEA biogenic,in-vitro Cc1cccc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cccs2)C3)c1 4520716 AODLUYOBLGFFGE-HUUCEWRRSA-N 337.444 4.061 30 50 EIEA CC(C)(O)C#Cc1ccc(/N=N/c2ccc(C#CC(C)(C)O)cc2)cc1 5481337 XGGMQYMLAHOGBN-WCWDXBQESA-N 346.430 4.347 30 50 EIEA Clc1cccc(/C=N/N2CCN(Cc3ccccc3Cl)CC2)c1 12561021 JPMDCIVQXOUOON-FYJGNVAPSA-N 348.277 4.145 30 50 EIEA COc1ccc(/C(C)=N/N=c2/[nH]c(-c3ccc(C)cc3)cs2)cc1 35653422 ZUDBGBXWOBSCTQ-KGENOOAVSA-N 337.448 4.385 30 50 EIEA CCc1c(C)nc(SCc2ccc([N+](=O)[O-])cc2)c(C#N)c1C 614436 LYGBDGUSKCOAKA-UHFFFAOYSA-N 327.409 4.333 30 50 EIEA CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cccc(F)c1C#N 95912947 IXEGHFOYPBBQRQ-UHFFFAOYSA-N 336.363 4.374 30 50 EIEA in-vitro C#CCCC1(CCC(=O)N2CC[C@H](c3ccc(F)c(F)c3)[C@H]2C)N=N1 1875382086 QGPCNAUNFRAJPL-HIFRSBDPSA-N 345.393 4.025 30 50 EIEA COCc1ccccc1C(=O)N[C@@H](C#N)c1cccc(Cl)c1Cl 157993568 IVASUFANOCCEKG-HNNXBMFYSA-N 349.217 4.134 30 50 EIEA N#Cc1ccc(Oc2ccc(Br)c(C3OCCO3)c2)cc1 169748252 LYBDMDIHPQNASE-UHFFFAOYSA-N 346.180 4.158 30 50 EIEA N#C[C@@]1(c2nc3ccccc3s2)Cc2c(F)cccc2N2CCC[C@H]21 229925195 XRLHFAJLQSUKJX-ICSRJNTNSA-N 349.434 4.422 30 50 EIEA C=CCOc1cccc(-c2nn3c(CSCCC)nnc3s2)c1 1775972232 PNDKQYZVZPSMMV-UHFFFAOYSA-N 346.481 4.061 30 50 EIEA CCN1C[C@@H](c2ccccc2)NC1=NCc1ccc2ccccc2c1 2325864658 VIRQIMWNIGVDDX-NRFANRHFSA-N 329.447 4.362 30 50 EIEA CCOC(=O)c1ccc(NC2=CC(=O)C[C@H](c3ccccc3)C2)cc1 4607858 UROUCYTZESGLLI-QGZVFWFLSA-N 335.403 4.306 30 50 EIEA O=C(/C=C\c1ccc(/C=C/C(=O)c2ccncc2)cc1)c1ccncc1 19879530 WFGSKWSVYDCQLB-CGXWXWIYSA-N 340.382 4.269 30 50 EIEA CC(C)=C1Oc2c(ccc3c2[C@@H](c2ccc(F)cc2)CC(=O)O3)C1=O 218178948 DKEPXRWKCAMSJV-CQSZACIVSA-N 338.334 4.136 30 50 EIEA CSc1ccc(C=Nn2c(S)nnc2-c2ccc(C)cc2)cc1 244748751 ONTBMGJFNYXNLF-UHFFFAOYSA-N 340.477 4.146 30 50 EIEA COc1ccc2c(c1)CC/C(=C\Nc1ccc([N+](=O)[O-])cc1C)C2=O 5022808 BLQRFEBZGHLSRD-SDNWHVSQSA-N 338.363 4.037 30 50 EIEA C[C@H](NC=C1C(=O)c2ccccc2C1=O)C12CC3CC(CC(C3)C1)C2 100589708 XEDBBJVUZASAMR-QRYOHXEKSA-N 335.447 4.144 30 50 EIEA COc1ccc(/C=C2\Oc3cc(C)c(Cl)c(C)c3C2=O)cc1O 299738260 OQZFACLUBURZQP-NVNXTCNLSA-N 330.767 4.287 30 50 EIEA N#C[C@@H]1CCCN(C(=O)Nc2cccc(SC(F)(F)F)c2)C1 299776238 LXUCKJICAKHNBA-JTQLQIEISA-N 329.347 4.066 30 50 EIEA CC(C)c1ccc2c(c1)[C@H](NC(=O)NCC1CCC(C#N)CC1)CC2 331727604 YTKDJWKFFXZTNF-ALLBUHFWSA-N 339.483 4.426 30 50 EIEA C[C@H](NC(=O)N1CCC(C)(C#N)CC1)c1ccc(F)c2ccccc12 332169718 RTCMCTWPSCKRIV-AWEZNQCLSA-N 339.414 4.375 30 50 EIEA C=CCn1c(SCc2cccc(Cl)c2)nnc1-c1ccncc1 530956 DRPJYVLMAYHOIJ-UHFFFAOYSA-N 342.855 4.472 30 50 EIEA C=CCn1ncc(CN(CC)Cc2cc(Cl)ccc2OC)c1C 55358932 IOVASMCQHWMYDV-UHFFFAOYSA-N 333.863 4.062 30 50 EIEA N#C[C@@H](C(=O)Nc1cccc2ccccc12)C(=O)c1ccc(Cl)o1 128725582 PPZLNYFBOLQHCO-CYBMUJFWSA-N 338.750 4.047 30 50 EIEA Cc1nc(-c2ccc([C@@H](C)N3CCCCC3)cc2)c(C#N)cc1C(=O)O 215691953 KZZBTGZLBMHDQT-OAHLLOKOSA-N 349.434 4.174 30 50 EIEA CC1(C)OB(c2cccc(COc3ccc(Cl)cc3)c2)OC1(C)C 380332359 SWLWOQLQZZZCQP-UHFFFAOYSA-N 344.647 4.218 30 50 EIEA Cc1ccc(C)c(C(=O)/C=C2\Nc3ccc(Cl)cc3NC2=O)c1 670416576 ZUELQPAFEDRROY-SXGWCWSVSA-N 326.783 4.088 30 50 EIEA Cc1cc2ccccc2[n+](CC(=O)c2ccc(Br)cc2)c1 3130459 MHSUUXMGKOVIKR-UHFFFAOYSA-N 341.228 4.081 30 50 EIEA CCCc1nc(N)c(C#N)c(-c2cccc(Br)c2)c1CC 19731043 JAKLHHDIUOMZGW-UHFFFAOYSA-N 344.256 4.480 30 50 EIEA N#Cc1c(-c2ccc(O)c3ccccc23)cc(-c2cc[nH]c2)nc1N 71761128 CVOOGYQQSCIYTN-UHFFFAOYSA-N 326.359 4.056 30 50 EIEA C=CCN(CC=C)C(=O)c1ccccc1/N=C(\O)c1ccccc1C 233407 XTHXZTWHKRYFCV-UHFFFAOYSA-N 334.419 4.446 30 50 EIEA CCCCCCCOC(=O)C[C@H]1c2cc(OC)ccc2N(C=O)[C@@H]1C 64858344 PGYCVSQBTDPQHE-NVXWUHKLSA-N 347.455 4.047 30 50 EIEA in-vitro C(=NN1CCN(C2c3ccccc3-c3ccccc32)CC1)c1ccco1 240163614 JCJVJMZYRSYWJE-UHFFFAOYSA-N 343.430 4.001 30 50 EIEA Cn1c(CC(=O)Nc2ccccc2SCCC#N)cc2ccccc21 408514428 RTYKOHINNWDRDG-UHFFFAOYSA-N 349.459 4.365 30 50 EIEA O=C1/C(=C/c2cccs2)SC(=S)N1/N=C/c1cccs1 2823080 GISPPIWGLBYBBJ-WIFBXHMDSA-N 336.488 4.045 30 50 EIEA C=CCOc1ccc(C(=O)Nc2cc(OC)c(Cl)cc2OC)cc1 4842258 KVCVQQFSIGZYAB-UHFFFAOYSA-N 347.798 4.174 30 50 EIEA O=[N+]([O-])c1ccc(O)c(C=Nc2ccc(Cl)c3cccnc23)c1 254869223 SMIHUVQXPFKXJE-UHFFFAOYSA-N 327.727 4.253 30 50 EIEA OC(=Nc1ccccc1)[C@H]1CCO[C@@H]1c1cnn(-c2ccccc2)c1 328607593 WQAZAOMPCPAFOT-RBUKOAKNSA-N 333.391 4.238 30 50 EIEA OC1=N[C@@H](C(O)=Nc2cc(F)c(F)cc2N2CCCCC2)CCC1 330214813 GMAQZVHKJAWPNC-CYBMUJFWSA-N 337.370 4.052 30 50 EIEA S=c1[nH]nc(-c2ccco2)n1/N=C/c1c(Cl)cccc1Cl 1245433 CUKPMPLHZPXTQA-FRKPEAEDSA-N 339.207 4.390 30 50 EIEA Fc1ccc(NC(=S)N/N=C/c2c(Cl)cccc2Cl)cc1 1708413 WBDOUSKIVQKCMP-QGMBQPNBSA-N 342.226 4.453 30 50 EIEA C=CCOc1ccccc1CN(CC)Cc1ccc(NC(C)=O)cc1 55224672 XQUVBSQQUDTUAJ-UHFFFAOYSA-N 338.451 4.232 30 50 EIEA C=CCN(Cc1ccc(F)cc1)C(=O)c1ccc([C@H]2CCCN2)s1 55324929 SKCYZQPHVDCFCG-MRXNPFEDSA-N 344.455 4.140 30 50 EIEA C[C@@H](NC=C1C(=O)CC(C)(C)CC1=O)C12CC3CC(CC(C3)C1)C2 100542131 CPACDKUABSUTFZ-BUBBNXEVSA-N 329.484 4.023 30 50 EIEA COc1cc(/C=C2\Oc3c(Cl)cc(Cl)cc3C2=O)ccc1O 299738327 WEZHAWFFWSSBEN-RZNTYIFUSA-N 337.158 4.324 30 50 EIEA OC(C[C@H](c1ccccc1)c1ncc[nH]1)=Nc1nc2ccccc2[nH]1 328592651 SBVZRPFLVBEIPJ-CQSZACIVSA-N 331.379 4.096 30 50 EIEA C[C@H](NC(=O)c1ccc(-c2ccc(F)cc2)n1C)c1ccc(C#N)cc1 749164260 NFMBUACNDRASIS-AWEZNQCLSA-N 347.393 4.194 30 50 EIEA N#Cc1ccc(-c2c(-c3ccccc3)ncn2CCCCCN)cc1 65396420 XFSUZAHXDYRRAW-UHFFFAOYSA-N 330.435 4.218 30 50 EIEA C=CCOc1ccccc1NC(=O)N1CCCC[C@@H]1c1cc(C)on1 97717137 MKUXDQHYATUZPC-QGZVFWFLSA-N 341.411 4.307 30 50 EIEA CCOC(=O)[C@H]1C(=O)C=C(c2ccsc2)C[C@H]1c1cccc(F)c1 170615264 RTOKJBUJALOTRM-FUHWJXTLSA-N 344.407 4.207 30 50 EIEA CCNc1ccc(C#N)cc1NCc1cc(=O)oc2c(C)c(C)ccc12 170656965 GFZBCHJRWINPOW-UHFFFAOYSA-N 347.418 4.325 30 50 EIEA C[C@@H](NC(=O)c1ccc(-c2ccc(F)cc2)n1C)c1ccc(C#N)cc1 749164261 NFMBUACNDRASIS-CQSZACIVSA-N 347.393 4.194 30 50 EIEA CC(C)Oc1ccc(-c2cc(C(F)(F)F)n3ncc(C#N)c3n2)cc1 116979 FCZVLDLRBZCXOP-UHFFFAOYSA-N 346.312 4.074 30 50 EIEA CC(C)(C)OC(=O)CSc1nc(-c2ccccc2)ccc1C#N 614427 YQHSHPHSCVXJHO-UHFFFAOYSA-N 326.421 4.054 30 50 EIEA CCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccccc2C)c1 5906934 ZSBOXQGMGSPVHP-XDHOZWIPSA-N 338.436 4.197 30 50 EIEA Cc1ccc(CN2CCN(/N=C/c3cccc4ccccc34)CC2)cc1 19833230 WZJQLFKMZZZXBD-JJIBRWJFSA-N 343.474 4.300 30 50 EIEA COc1ccc(-c2ccccc2NC(=O)N2CCC(C#N)CC2)cc1 95519081 BFHXRLNXNQPNNH-UHFFFAOYSA-N 335.407 4.130 30 50 EIEA C=CCN(CCSc1ccccc1)C(=O)c1ccncc1Cl 63871068 XYQFTLPGQYNAIN-UHFFFAOYSA-N 332.856 4.156 30 50 EIEA CNc1ccc(/C=C/c2cc(Cl)nc(Cl)c2C#N)cc1[N+](=O)[O-] 328593155 KJLFWKRNSOCOPF-DUXPYHPUSA-N 349.177 4.380 30 50 EIEA CCOc1ccc(/C=N/n2c(-c3ccccc3F)n[nH]c2=S)cc1 5906392 RBHPOONBOCCJIL-YBFXNURJSA-N 342.399 4.028 30 50 EIEA C=C[C@]1(C)C[C@@H](OC)[C@@]2(C)[C@H](C)CC[C@@]3(CCC(=O)[C@@H]23)[C@@H](C)C1=O 257359242 ZESCDQYMVQFZRC-SCPNNKJUSA-N 332.484 4.204 30 50 EIEA Cc1cnc(C/N=C(/O)[C@@]2(C)CC(c3ccccc3Cl)=NO2)s1 328590154 WPAHOMGISRFHSB-MRXNPFEDSA-N 349.843 4.145 30 50 EIEA CCc1cccc2c1OCC[C@@H]2/N=C(/O)Cc1ccc(Cl)cn1 330033238 YAYXODIBYKOCPR-INIZCTEOSA-N 330.815 4.320 30 50 EIEA N#C[C@@H](C(=O)c1nc(-c2ccccc2)oc1C1CC1)c1ccccn1 121243652 FJTTYYXUIMMTFP-OAHLLOKOSA-N 329.359 4.104 30 50 EIEA COC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 244882669 XWFWMYFLNHTEBF-ZSPTZRBXSA-N 330.468 4.308 30 50 EIEA C=CCOc1cccc(/C=C2\N=C(c3ccc(Cl)cc3)OC2=O)c1 2844889 CPJTZWZQVNSMPT-ATVHPVEESA-N 339.778 4.249 30 50 EIEA Cc1ccccc1[C@H]1CC(=O)NC2=C1C(=O)C[C@@H](c1cccs1)C2 6819551 VCDKESGYAWSRIZ-DZGCQCFKSA-N 337.444 4.061 30 50 EIEA CC(C)c1csc([C@@H](C#N)C(=O)c2ccnn2C2CCCC2)n1 330102230 FZPJWKASGAHQHF-ZDUSSCGKSA-N 328.441 4.068 30 50 EIEA O=C(Nc1ccc2c(c1)OCO2)c1ccc(C#Cc2ccccc2)cc1 444857 ZZBJJTAGAVBYHT-UHFFFAOYSA-N 341.366 4.067 30 50 EIEA O=C(C[n+]1ccc(-c2ccccc2F)nc1)c1cccc2ccccc12 5739888 CBJSTPXWIXVNTI-UHFFFAOYSA-N 343.381 4.211 30 50 EIEA Cc1cccc(Cn2ccc(-c3ccc(Cl)cc3)c(C#N)c2=O)c1 1401919 LSWOCCZFZORIIT-UHFFFAOYSA-N 334.806 4.397 30 50 EIEA aggregator C=C1C(C)(C)[C@H]2CC[C@@]1(C(=O)Nc1ccc(Br)cn1)C2 100261768 JFRVHPDRVYPLSL-MEDUHNTESA-N 335.245 4.165 30 50 EIEA N#CC1(NC(=O)CCN2c3ccccc3Sc3ccccc32)CCC1 170606583 IFKLYHJLZOMYTN-UHFFFAOYSA-N 349.459 4.242 30 50 EIEA CN(CC#CC(O)(c1ccccc1)c1ccccc1)C1CCCCC1 1233095 BAURHYOKHRNHJX-UHFFFAOYSA-N 333.475 4.190 30 50 EIEA CC(/C=C/c1ccccc1)=N\Nc1nnc2c(n1)[nH]c1ccccc12 4996046 VWILZOLLWFSWCD-JQLZVUEQSA-N 328.379 4.007 30 50 EIEA Clc1ccc(/C=N/N2CCN(Cc3ccccc3)CC2)c(Cl)c1 19419376 GWDVJORTNAILEB-FYJGNVAPSA-N 348.277 4.145 30 50 EIEA Cc1ccc(CCNc2cc(C)c(C#N)c3nc4ccccc4n23)cn1 170626215 QGQMKGQBMXMFCQ-UHFFFAOYSA-N 341.418 4.026 30 50 EIEA CCCCCCCCCCCC(=O)NC(=S)Nc1ncccn1 100816032 VMNCOVVGHFXZDJ-UHFFFAOYSA-N 336.505 4.211 30 50 EIEA Cc1cc(CN[C@@H](C)c2ccc(NC(=O)C3CC3)cc2)ccc1C#N 408514754 CZUDLJBJSQDUAW-HNNXBMFYSA-N 333.435 4.066 30 50 EIEA CCCCCCCCn1c(O)c(C(=O)OCC)c(=O)c2ccccc21 1772491279 NLYMTWIEERLADH-UHFFFAOYSA-N 345.439 4.244 30 50 EIEA C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@H]3CC[C@]21C 1244 POZRVZJJTULAOH-GXVZMRFDSA-N 337.463 4.221 30 50 EIEA biogenic CCOC(=O)[C@H](C#N)[C@H](c1ccc(C)cc1)[C@@H]1CCO[C@@](C)(CC)C1 5068065 AAVPTEIKESEQEC-XCJLJZCSSA-N 343.467 4.377 30 50 EIEA CCOc1ccc(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1 5073022 UFRWYJPCKJQGLO-IZZDOVSWSA-N 342.391 4.007 30 50 EIEA CCc1ccc(/C=N/N2CCN(Cc3ccc(C)cc3C)CC2)cc1 19826224 SVADOTKRZCVIMD-XQNSMLJCSA-N 335.495 4.018 30 50 EIEA C[C@@H]1CCc2c(C(=O)[C@H](C#N)c3nc4ccccc4n3C)csc2C1 122641455 FLDDOXRTOXTIKJ-OCCSQVGLSA-N 349.459 4.250 30 50 EIEA Cc1ccccc1-n1nccc1[C@H]1OCC[C@@H]1/C(O)=N/[C@H](C)C1CC1 328605717 OXMGSPOFQUCPMY-ALKREAHSSA-N 339.439 4.013 30 50 EIEA C=CCn1c(SCc2ccccc2)nc2sc(C)cc2c1=O 250193 RKCVKFKGQKJEBW-UHFFFAOYSA-N 328.462 4.245 30 50 EIEA CCCc1cc(NCCN(CC)CC)n2c(nc3ccccc32)c1C#N 409563 KHAYRMMAKCQSQI-UHFFFAOYSA-N 349.482 4.065 30 50 EIEA N#Cc1c(-c2ccc3c(c2)OCO3)ccn2nc(C3CCCCC3)nc12 4050944 IVNXISBRTKWUFC-UHFFFAOYSA-N 346.390 4.044 30 50 EIEA N#CCc1cccc(C(=O)N(Cc2ccsc2)c2cccnc2)c1 193508820 MYQXMFJTGGIBGF-UHFFFAOYSA-N 333.416 4.056 30 50 EIEA COc1ccc(N/C=C/C(=O)c2ccc(Br)cc2)cc1 305465 BKFAZKGXYYNXAP-ZHACJKMWSA-N 332.197 4.266 30 50 EIEA Sc1nnc(-c2ccc(Cl)cc2Cl)n1/N=C/c1ccco1 1247038 XAILHIOUPNNCFU-FRKPEAEDSA-N 339.207 4.016 30 50 EIEA CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](C)C2)[C@@H]1c1ccccc1 17016731 FQLMAIUTXHMSQM-FPTDNZKUSA-N 346.430 4.459 30 50 EIEA CC1(C)Cc2ccccc2/C(=N/N=C/c2c(O)ccc3ccccc23)N1 320664 DSQRDBVPXNRMEZ-OEAKJJBVSA-N 343.430 4.250 30 50 EIEA C=C(C)COc1cccc(C(=O)Nc2cccc(NC(=O)CC)c2)c1 9230936 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4.277 30 50 EIEA Clc1ccc(N2CCN(/N=C/c3cccc(Cl)c3)CC2)cc1 1740085 MTRLXXMKQPJRLQ-DEDYPNTBSA-N 334.250 4.150 30 50 EIEA C=CCc1ccccc1OCCOCCOc1cccc(OCC)c1 2985061 GAKBCFAIANENIC-UHFFFAOYSA-N 342.435 4.288 30 50 EIEA N#Cc1ccccc1Sc1ccccc1C(=O)NCc1ccccn1 4865972 AXBAULKVPNQIJE-UHFFFAOYSA-N 345.427 4.034 30 50 EIEA C=CCn1c(SCc2ccc(F)cc2)nnc1-c1ccccc1O 5061145 ALWGWCJKCZOZBM-UHFFFAOYSA-N 341.411 4.268 30 50 EIEA C=C(C)COc1ccccc1C(=O)N1CCC[C@@H]1c1c(C)noc1C 55309289 PDSYGOTWSDAASP-QGZVFWFLSA-N 340.423 4.224 30 50 EIEA CCc1cc(C#N)c(NC(=O)c2sccc2Br)s1 126822422 JVCDWALHRNDNFX-UHFFFAOYSA-N 341.255 4.258 30 50 EIEA C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCCC[C@@H]4C)[C@H]3C[C@@H]12 252693509 DLJKJOVMBJSDEP-WKOMVXTHSA-N 331.500 4.175 30 50 EIEA biogenic N#Cc1cnc2cnccc2c1NCCCSc1ccc(F)cc1 2325776903 MUGHXEFXQYRMQC-UHFFFAOYSA-N 338.411 4.235 30 50 EIEA COc1ccc(C(=O)/C=C/Nc2cccc(Cl)c2C)cc1OC 304856 WZVDJEHOMVMEPC-MDZDMXLPSA-N 331.799 4.474 30 50 EIEA C=C(Cl)COc1ccc2c(oc(=O)c3cc(OC)ccc32)c1C 1165289 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