smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O 71788219 KAADPWIOJORBEB-LBPRGKRZSA-N 377.353 0.154 30 50 GCEA in-vitro Cc1cc(N2CCC[C@H](N(C/C(O)=N/CC3CC3)S(C)(=O)=O)C2=O)n(C)n1 328609210 CLUMPJXIXLKMGZ-AWEZNQCLSA-N 397.501 0.852 30 50 GCEA C#C[C@H]1CCCN1C(=O)COc1cccc2c1CN([C@H]1CCC(=O)NC1=O)C2=O 2325893093 JFACATOEBWBIPY-BBRMVZONSA-N 395.415 0.451 30 50 GCEA CCc1ccc(N/N=C2\C(=O)Sc3nc4c(c(=O)n(C)c(=O)n4C)n32)cc1 5351125 NTESKMJKUBVYEZ-DEDYPNTBSA-N 384.421 0.902 30 50 GCEA CCCS(=O)(=O)N1CCCC[C@@H]1/C(O)=N/C[C@@H]1CS(=O)(=O)CCO1 329031074 AZEIMYKRKJCPQN-CHWSQXEVSA-N 382.504 0.351 30 50 GCEA CN1CCO[C@@H]2CCN(C(O)=Nc3cccc4c3CCN4S(C)(=O)=O)C[C@H]21 329046425 PXLODFJQQFSBFJ-IAGOWNOFSA-N 394.497 0.959 30 50 GCEA CCNC(=O)[C@@H]1C[C@H](NC(=O)c2ccc(C#N)nc2)CN1Cc1cccnc1 91492928 LGGNOQBTGVKQJC-ROUUACIJSA-N 378.436 0.857 30 50 GCEA CN(C)C(=O)CNS(=O)(=O)c1cccc(C(=O)N2CCC(C#N)CC2)c1 215366515 BRMVSMNKZHCNST-UHFFFAOYSA-N 378.454 0.429 30 50 GCEA C#C[C@@H](C)NC(=O)[C@@H]1CS(=O)(=O)C[C@H]1NCc1ccn(C2CCCC2)n1 2332237751 KGDOPJIAVPYZLE-KBRIMQKVSA-N 378.498 0.639 30 50 GCEA CO/N=[N+](\O)CC(=O)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1 225415149 SHQMNLHMMHHOGO-UHFFFAOYSA-N 397.355 0.911 30 50 GCEA COC(=O)[C@@]1(C)N[C@@H](c2ccc(C#CC(C)(C)O)cc2)[C@H]2C(=O)N(C)C(=O)[C@H]21 209822300 GTDJAWGMNZOMDF-OSAWLIQMSA-N 384.432 0.616 30 50 GCEA C#CCNS(=O)(=O)c1cccc(C(=O)N2CCO[C@H](C(=O)C3CC3)C2)c1 170617825 WEKFTMBMSIMBSZ-INIZCTEOSA-N 376.434 0.418 30 50 GCEA C=CCn1nc(C)c(CN2CCN(S(=O)(=O)N3CCOCC3)CC2)c1C 216069843 LCTAFYGBPNMDOS-UHFFFAOYSA-N 383.518 0.381 30 50 GCEA COC(=O)[C@]12[C@@H]3[C@H]4C(=O)C=C[C@H]4[C@@H]4[C@@H]3[C@H]3[C@@H]1[C@@H]1C=CC(=O)[C@@H]1[C@@H]3[C@@]42C(=O)OC 257346945 GVRUNGRGPHJRGA-STIKWEQGSA-N 380.396 0.813 30 50 GCEA Cc1ccc(C#N)c(N2CC[C@]3(O)CCN(S(=O)(=O)N(C)C)C[C@@H]3C2)n1 247982697 YBKDTDSNCYMSEC-RDJZCZTQSA-N 379.486 0.331 30 50 GCEA C=CCOCCCC(=O)N1CCOC[C@H]1CNC(=O)c1nn(CC)nc1C 1775992050 OEZDKISXXCIJAX-OAHLLOKOSA-N 379.461 0.546 30 50 GCEA C=CCn1c(=O)c2c(nc(-c3ccc(S(=O)(=O)O)cc3)n2C)n(C)c1=O 2572274 CDMZOKMMANFJMU-UHFFFAOYSA-N 376.394 0.533 30 50 GCEA biogenic,in-vitro C#CCCC1(CCNC(=O)c2cc(S(=O)(=O)N3CCOCC3)c[nH]2)N=N1 2325887437 RIRRBIPRARFERL-UHFFFAOYSA-N 379.442 0.731 30 50 GCEA N#Cc1c[nH]c(C(=O)NC[C@@H]2CN(CC3CCN(CC4CC4)CC3)C(=O)CO2)c1 299778455 GJBVEEQMEKDGKP-GOSISDBHSA-N 399.495 0.966 30 50 GCEA C#CCN(C)C(=O)[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)c1sc(C)cc1OC 2332238093 YQIOJDYIDVKORX-VXGBXAGGSA-N 384.479 0.300 30 50 GCEA C#CC[C@H]1NC(=O)N(CC(=O)c2cc(C)n([C@@H]3CCS(=O)(=O)C3)c2C)C1=O 253418868 BWZRJSMKCRZARE-UKRRQHHQSA-N 391.449 0.591 30 50 GCEA N#Cc1c[nH]c(C(=O)N2CCO[C@@H]3CC[C@H](C(=O)NCCc4ncc[nH]4)C[C@H]32)c1 1940195557 XELVKYDUSREXAB-USXIJHARSA-N 396.451 0.978 30 50 GCEA N#Cc1ccc(O[C@@H]2COCC[C@H]2NC(=O)CCn2ccc(=O)[nH]c2=O)cc1 219713006 IHUGIZPQKHHNJK-HZPDHXFCSA-N 384.392 0.151 30 50 GCEA CN(C[C@@H](O)CNc1ccc(C#N)nc1)C(=O)CN1Cc2ccccc2C1=O 1875339035 UEIDJMDNNZUQQD-KRWDZBQOSA-N 379.420 0.840 30 50 GCEA CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1 3871842 XASIMHXSUQUHLV-UHFFFAOYSA-N 398.419 0.985 30 50 GCEA in-man C=C[C@@]12COC(=O)C(=C)[C@@H]1[C@@H](O)[C@H](C(=C)C(=O)OC)[C@@H](OC(=O)C(=C)CO)C2 4098206 FZALQGCQQJLGKE-BBNZOYGDSA-N 392.404 0.458 30 50 GCEA biogenic,in-vitro CN(C)S(=O)(=O)N1CC[C@]2(O)CCN(Cc3cccc(C#N)c3)C[C@@H]2C1 92045579 VDNRJPSAWRPMEL-QZTJIDSGSA-N 378.498 0.623 30 50 GCEA CC#CC(=O)N1CCc2nnc([C@H](CC(C)C)NC(=O)CCOC)n2CC1 14965969 WPAYNAICPHXULN-HNNXBMFYSA-N 375.473 0.926 30 50 GCEA CS(=O)(=O)NCc1cc2n(n1)CCN(Cc1cc(C#CCO)cs1)C2 426474447 WVFHKEFZXMVRGM-UHFFFAOYSA-N 380.495 0.353 30 50 GCEA CC[C@H](O)c1cn([C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2OS(C)(=O)=O)nn1 1875339844 AEMNFQJCPRROMQ-FRRDWIJNSA-N 390.462 0.858 30 50 GCEA O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C(F)(F)C(F)(F)C(F)(F)F 5713088 RUBJGSLXONDMLG-RRKCRQDMSA-N 396.215 0.467 30 50 GCEA CN(C[C@H](O)CNc1ccc(C#N)nc1)C(=O)CN1Cc2ccccc2C1=O 1875339036 UEIDJMDNNZUQQD-QGZVFWFLSA-N 379.420 0.840 30 50 GCEA CC(C)(O)C#Cc1ccc(C(=O)N2CCC3(CC2)OCC[C@@](C)(O)[C@@H]3O)o1 1704299646 OZPNWRZSLMAXGE-PKOBYXMFSA-N 377.437 0.909 30 50 GCEA CO/N=[N+](\O)CC(=O)N1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 225400036 VKQDHEUNFNZRAM-UHFFFAOYSA-N 377.830 0.936 30 50 GCEA CCC(=O)N1CCN(C(=O)Nc2cccc(C#N)c2)[C@H]2CS(=O)(=O)C[C@H]21 72473749 YMXCXMLERRCMQY-CABCVRRESA-N 376.438 0.810 30 50 GCEA C=C(C)[C@@H](CC(=O)N1C[C@H]2CN(C(=O)[C@@H]3CCOC(=O)N3)C[C@H]2C1)OCC 2325878186 HJHYZQJPEOHTTO-XUWVNRHRSA-N 379.457 0.773 30 50 GCEA C[C@H](O/N=C(\N)[C@H]1CCO[C@@H]1C(C)(C)C)C(=O)N(C)[C@H]1CCS(=O)(=O)C1 170613184 ITABKWKRLZBZRS-XUXIUFHCSA-N 389.518 0.760 30 50 GCEA CN(C)S(=O)(=O)N1CC[C@@]2(O)CCN(Cc3cccc(C#N)c3)C[C@H]2C1 247972592 VDNRJPSAWRPMEL-ROUUACIJSA-N 378.498 0.623 30 50 GCEA CC1(C)OB(c2ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc2)OC1(C)C 169935849 UTQKTMCTMGKKBE-UHFFFAOYSA-N 375.277 0.711 30 50 GCEA in-vitro COCCn1cc(C[C@@H]2N=C(O)N(C/C(O)=N/C3CCCCC3)C2=O)nn1 328612977 QLUNQRRPGVBVKE-AWEZNQCLSA-N 378.433 0.881 30 50 GCEA N#Cc1ccc(-c2nnc3n2C[C@]2(CCN(C(=O)Cn4cnnc4)C2)OC3)cc1 1857686146 JPPCQZRFOVGSQU-LJQANCHMSA-N 390.407 0.610 30 50 GCEA CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCc1ccc(O)cc1 28635386 VRFYYTLIPKHELT-ULQDDVLXSA-N 392.452 0.912 30 50 GCEA COc1ccc(OC)c(S(=O)(=O)N/N=C\c2ccc(OCC(N)=O)cc2)c1 32577543 ILZQVMQPGNPASF-GRSHGNNSSA-N 393.421 0.880 30 50 GCEA C[C@]12C[C@H](O)[C@@]3(F)[C@H](CCC4=CC(=O)CC[C@]43C)[C@H]1C[C@@H](O)[C@]2(O)C(=O)CO 257358350 SXQQMCLQCSKJNC-OTEBRVEISA-N 396.455 0.845 30 50 GCEA COC(=O)c1ccc(N2CCN(c3n[nH]c(Br)n3)CC2)c(C#N)n1 1875357718 UBPKYOHCIYNJGU-UHFFFAOYSA-N 392.217 0.947 30 50 GCEA C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)[C@@H]1C[C@@H](O)[C@]2(O)C(=O)CO 257358212 SEKYBDYVXDAYPY-LAMJPENXSA-N 376.449 0.528 30 50 GCEA N#Cc1ncn(CCNC(=O)[C@H]2C[C@@H](O)CN2C(=O)c2ccc3c(c2)CCC3)n1 1875362347 AVFKCPRPEFGUSF-IAGOWNOFSA-N 394.435 0.030 30 50 GCEA CCOC(=O)c1ccc(NN=C(C(=O)N2CCN(C)CC2)C(N)=S)cc1 254303723 YXUJTGJEVVHSRU-UHFFFAOYSA-N 377.470 0.691 30 50 GCEA CN1CCCN(C(=O)C[C@@H]2COCCN2Cc2cc(C#CCO)cs2)CC1 72475597 CJNGSMUTKUOTKF-GOSISDBHSA-N 391.537 0.847 30 50 GCEA O=S1(=O)CCO[C@H](C/N=C(/O)[C@@H](c2cccc(F)c2)N2CCOCC2)C1 329067271 LVUHEEYVHLIEIP-HZPDHXFCSA-N 386.445 0.969 30 50 GCEA C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@H]3C[C@H](O)[C@@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@]12F 242495495 GFNANZIMVAIWHM-ZLQJMPCFSA-N 394.439 0.621 30 50 GCEA in-vitro C#CC1(F)CN(C(=O)C[C@@H]2CN(C(=O)Cc3nonc3C)C3(CCC3)CO2)C1 2325785236 LJDUDKPDMHLHAV-CQSZACIVSA-N 390.415 0.644 30 50 GCEA N#Cc1ccc(C(=O)NCCCCCNC(=O)[C@@H]2CSCC(=O)N2)s1 2325872124 JLOFZSLTWHVXBU-LBPRGKRZSA-N 380.495 0.868 30 50 GCEA Cn1cc([C@@H]2CN(S(=O)(=O)c3c(F)cc(C#N)cc3F)C[C@H]2CO)cn1 275363261 VXJXOWRNGRDLRX-STQMWFEESA-N 382.392 0.967 30 50 GCEA CCN1C[C@]23O[C@@H]2C[C@H](O)[C@@]24[C@@H]3C[C@@H]([C@@H]12)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2OC 239025496 BSBCHFAQVMPCHU-FTIVVJGESA-N 391.508 0.646 30 50 GCEA CC1(C)NC(=O)N(CC(=O)N[C@H]2COCC[C@@H]2Oc2ccc(C#N)cc2)C1=O 1565511261 NULOVZBNXPMQKU-GJZGRUSLSA-N 386.408 0.541 30 50 GCEA C=C[C@@H]1OCC[C@H]1C(=O)N1CCC(O)(CNC(=O)c2cn(C)nc2C)CC1 1875280802 QFZAAPILZWUIJT-ZBFHGGJFSA-N 376.457 0.403 30 50 GCEA N#Cc1ccccc1N1CCN(C(=O)CN2CC3(CCNCC3)OC2=O)CC1 96166881 RJQAIFQGMKBDAK-UHFFFAOYSA-N 383.452 0.781 30 50 GCEA C=CCSC[C@@H]1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1 2037170 VGLGVJVUHYTIIU-LLVKDONJSA-N 383.904 0.937 30 50 GCEA biogenic,in-man COC(=O)/C=C1\SC(=NC2=NCN(Cc3ccc(OC)cc3)CN2)NC1=O 1848442594 BNPKCOQFOQKZIM-QPEQYQDCSA-N 389.437 0.647 30 50 GCEA Cn1cc(C#N)cc1C(=O)N[C@H]1CCC[C@@H](CNC(=O)CN2CCOC2=O)C1 1857698011 DFQZCLXVJODSKD-HIFRSBDPSA-N 387.440 0.754 30 50 GCEA C=CCNC(=O)c1ccc(CN2C(=O)NC3(CCS(=O)(=O)CC3)C2=O)cc1 169772500 HYKMLDBKCHMLAK-UHFFFAOYSA-N 391.449 0.602 30 50 GCEA COC(=O)[C@H](CC(=O)ON1C(=O)CCC1=O)NC(=O)OCc1ccccc1 71788237 PKRDCYKLERFBCM-LBPRGKRZSA-N 378.337 0.452 30 50 GCEA in-vitro CO[C@@H]1CC[C@H](C(=O)N2CCS(=O)(=O)CC2)C[C@H]1N=c1ccc(C#N)c[nH]1 2356135894 XNHFUNOTEKOQIU-ARFHVFGLSA-N 392.481 0.228 30 50 GCEA C[C@@H](O)[C@@H](CO)n1cnc2c(N(C)C[C@@H](O)c3cccc(C#N)c3)ncnc21 1875268989 ILZJWWSZONWDSN-DAXOMENPSA-N 382.424 0.782 30 50 GCEA O=C1c2ccccc2S(=O)(=O)N1CC#CCN1CCN(c2ncccn2)CC1 19798717 XQWSQXXFMOMDMM-UHFFFAOYSA-N 397.460 0.447 30 50 GCEA N#C[C@@H]1C(=O)Nc2nc(N3CCCC3)[nH]c(=O)c2[C@@]12C(=O)Nc1ccccc12 226075739 SEJIZLSVEWPOJH-WYRIXSBYSA-N 376.376 0.700 30 50 GCEA N#CC1(CS(=O)(=O)N2CCc3nnc(N4CCCOCC4)cc3C2)CC1 952890801 JCZBKJFLOOMZMG-UHFFFAOYSA-N 377.470 0.695 30 50 GCEA Cn1nccc1N1CCC[C@H](N(C/C(O)=N/CC2CCC2)S(C)(=O)=O)C1=O 328616021 ZNPVRODDQPUEDC-AWEZNQCLSA-N 397.501 0.934 30 50 GCEA COC(=O)[C@@H]1N[C@H](c2ccc(C#CC(C)(C)O)s2)[C@@H]2C(=O)N(C)C(=O)[C@H]12 65455097 IQTWUFOOAXHPAX-XJFOESAGSA-N 376.434 0.287 30 50 GCEA NC(N)=NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2)cc1 2337927 DJZSBWMGZQHMBR-UHFFFAOYSA-N 377.451 0.776 30 50 GCEA C=CCN1C[C@@H](C(=O)N2CCc3c(c(C(=O)NCC)nn3CC3CC3)C2)CC1=O 14542630 HSOQYABQIFQZQF-HNNXBMFYSA-N 399.495 0.962 30 50 GCEA C#CC[C@@H]1NC(=O)N(CC(=O)N2CCN(Cc3cccc(Cl)c3)CC2)C1=O 253433119 SGILMRRJYYVUGJ-INIZCTEOSA-N 388.855 0.928 30 50 GCEA C#CC1(F)CN(C(=O)C[C@H]2CN(C(=O)Cc3nonc3C)C3(CCC3)CO2)C1 2325785235 LJDUDKPDMHLHAV-AWEZNQCLSA-N 390.415 0.644 30 50 GCEA C=CCn1c(N2CCN(CCc3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C 4316472 WNMXEFVIQNKFNE-UHFFFAOYSA-N 394.479 0.974 30 50 GCEA CNC(=O)[C@@H]1C[C@H](n2cc(CN(C)C(=O)Nc3ccc(C#N)cc3)nn2)CN1 67921282 OEBBBWJCBKLRLF-HOTGVXAUSA-N 382.428 0.463 30 50 GCEA COC(=O)[C@@H](C)[C@H](C)S(=O)(=O)NC(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C 170598262 JJIDDJSIDIYTFQ-CABZTGNLSA-N 397.453 0.440 30 50 GCEA N#Cc1ccc(O[C@@H]2CCN(C(=O)c3ccc4c(c3)NC(=O)CNC4=O)C2)nc1 293632386 FOFJCEQRBTVUPY-CQSZACIVSA-N 391.387 0.929 30 50 GCEA CCOC(=O)C(C(=O)OCC)=C(N)N/N=C/c1ccc(OC)c(OC)c1OC 4689466 KDYDOJHGMUWKSZ-KEBDBYFISA-N 395.412 0.932 30 50 GCEA C=CCn1c(-n2nc(C)c(C)c2C)nc2c1c(=O)n(CC(=O)OC)c(=O)n2C 12518308 QBTIFMSYECWINS-UHFFFAOYSA-N 386.412 0.367 30 50 GCEA COC1(C(=O)N2CCOCC2)CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 1857697645 GFXOBYZTRMZFLZ-UHFFFAOYSA-N 393.465 0.587 30 50 GCEA N#CCN(CC#N)S(=O)(=O)c1cc(Br)cc2c1OCCNC2=O 864096414 DICCMWMYORYVBS-UHFFFAOYSA-N 399.226 0.609 30 50 GCEA O=C[C@H](O)[C@@H](OC(=O)c1ccccc1)[C@H](O)[C@H](O)COC(=O)c1ccccc1 2379637 FSHBWIUEGPPPIJ-BSDSXHPESA-N 388.372 0.351 30 50 GCEA COc1ccc(NC(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1C#N 96130725 YDIZIZXYEDWNGL-HNNXBMFYSA-N 378.454 0.903 30 50 GCEA Cn1c(N[C@H]2CCN(c3ccc(Cl)c(F)c3)C2=O)c(C#N)c(=O)n(C)c1=O 270775235 MYQIDIUNAJSCAT-ZDUSSCGKSA-N 391.790 0.966 30 50 GCEA COc1ccc(-c2c(C#N)c(N)nc3c2c(=O)n(C)c(=O)n3C)c(OC)c1OC 22018213 NOAMLQHTBLZHTP-UHFFFAOYSA-N 397.391 0.779 30 50 GCEA C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)[C@H]1C[C@@H](O)[C@]2(O)C(=O)CO 257358213 SEKYBDYVXDAYPY-UGEUXRSDSA-N 376.449 0.528 30 50 GCEA N#Cc1ncccc1S(=O)(=O)N1CCC(S(=O)(=O)N2CCCC2)CC1 374425688 YPPFVBXUKPPABR-UHFFFAOYSA-N 384.483 0.532 30 50 GCEA COC(=O)C1=C2C(=O)NCCN2[C@@H](C(=O)Nc2ccc(F)c(Cl)c2)CC1=O 4784120 USRAECRALQQWEK-LLVKDONJSA-N 395.774 0.618 30 50 GCEA CN1CC[C@@]2(CCC1=O)CN(S(=O)(=O)c1ccccc1C#N)CCN2C 92001797 UREBXPUNYRXZCI-SFHVURJKSA-N 376.482 0.875 30 50 GCEA CC(C)C(=O)N1CCN(C(=O)c2cc(F)cc(C#N)c2)[C@H]2CS(=O)(=O)C[C@H]21 72477902 XYWDZNQFADQPHJ-CVEARBPZSA-N 393.440 0.803 30 50 GCEA N#Cc1ccc(N2CCN(C(=O)c3cc(-n4cnnn4)ccc3O)CC2=O)cc1 77438663 PFOIOEYSYNXHBY-UHFFFAOYSA-N 389.375 0.729 30 50 GCEA CN1CC[C@@]2(CCC1=O)CN(S(=O)(=O)c1ccc(C#N)cc1)CCN2C 91586889 ODPGSEIRZMZKEP-SFHVURJKSA-N 376.482 0.875 30 50 GCEA CNS(=O)(=O)NC1CCN(C(=O)CC/N=C(/O)Cc2ccccc2)CC1 328592189 KPZWAKORMKKNDA-UHFFFAOYSA-N 382.486 0.621 30 50 GCEA CC(C)(O)C#Cc1cccc(C(=O)NC[C@H]2CN(S(C)(=O)=O)CCO2)c1 1506423184 UEJZDKZSIPYADI-INIZCTEOSA-N 380.466 0.199 30 50 GCEA COC(=O)[C@@H](C)[C@@H](C)S(=O)(=O)NC(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C 170598263 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JPPCQZRFOVGSQU-IBGZPJMESA-N 390.407 0.610 30 50 GCEA CN1CCCN(C(=O)C[C@H]2COCCN2Cc2cc(C#CCO)cs2)CC1 72475598 CJNGSMUTKUOTKF-SFHVURJKSA-N 391.537 0.847 30 50 GCEA CCN1C[C@]23O[C@H]2C[C@H](O)[C@@]24[C@H]5C[C@@H]6[C@@H](OC)C[C@](O)([C@@H](C[C@H]32)[C@@H]14)[C@H]5[C@H]6OC 239025498 BSBCHFAQVMPCHU-REPQFFDFSA-N 391.508 0.646 30 50 GCEA C#Cc1ccc(N2CCC[C@@H](C(=O)Nc3ccc(S(N)(=O)=O)cc3)C2)nn1 2325899466 FSAZHWBDMUWBRP-CYBMUJFWSA-N 385.449 0.960 30 50 GCEA C=CCn1c([C@H]2CCN2S(C)(=O)=O)nnc1N1CCN(CC(F)F)CC1 952894029 LLIIUUOKYXWVNB-GFCCVEGCSA-N 390.460 0.558 30 50 GCEA C#CC[C@@]1(C(=O)N=[S@@](C)(=O)c2cnn3c2CN(C(C)=O)CC3)CCOC1 2325785077 ADDCHOCJHDPBAF-QUGAMOGWSA-N 378.454 0.659 30 50 GCEA CNC(=O)c1ccc([C@H]2CCCCN2c2c(C#N)c(=O)n(C)c(=O)n2C)n1C 328624018 JPDMCKOLDWXXIC-CQSZACIVSA-N 384.440 0.385 30 50 GCEA Cc1nn(CC(=O)N2CCC(O)(CNC(=O)[C@@H](C)C#N)CC2)c(C)c1Cl 1775993222 YGFDGKMGLUHPFZ-NSHDSACASA-N 381.864 0.783 30 50 GCEA O=C(C#Cc1ccc2c(c1)OCO2)N1CCN(CCN2CCCOCC2)CC1 364417384 KKHXXXPLGUVPCH-UHFFFAOYSA-N 385.464 0.633 30 50 GCEA CCOC(=O)C(=O)NCc1ccc(/C=C2/NC(C)=C(C(=O)OCC)C2=O)o1 4993133 PTRUOKWESRAQGJ-MDWZMJQESA-N 376.365 0.809 30 50 GCEA Cn1c(N2CCN(c3nc(F)c(F)cc3F)CC2)c(C#N)c(=O)n(C)c1=O 276994974 HBLWTSHRVIYMPD-UHFFFAOYSA-N 380.330 0.095 30 50 GCEA Cc1cc(C(=O)NC[C@@H]2CCCN(c3nccnc3C#N)C2)ncc1C(N)=O 1875338939 QSWXZSMBWYWJAI-ZDUSSCGKSA-N 379.424 0.797 30 50 GCEA N/C(=N\c1nc2c(c(=O)[nH]1)CCCC2)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 32124407 YVUJAGJKXPYIHZ-OLZOCXBDSA-N 380.452 0.876 30 50 GCEA biogenic CN1C(=O)C[C@H](C(=O)N2CCN(c3ccc(C#N)cn3)CC2)[C@H]1c1ccnn1C 367834475 OZTLDDXALGXTGW-KXBFYZLASA-N 393.451 0.555 30 50 GCEA [N-]=[N+]=NCCOCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O 100008600 OIGKWPIMJCPGGD-UHFFFAOYSA-N 388.377 0.360 30 50 GCEA in-vitro COCCN1CCN(C(=O)Nc2cccc(C#N)c2)[C@H]2CS(=O)(=O)C[C@H]21 91255331 GTPHBDSYRHPHEE-CVEARBPZSA-N 378.454 0.520 30 50 GCEA C=C[C@H](CC(=O)N1CCN(S(=O)(=O)c2nnc[nH]2)CC1)c1ccccc1 274489089 QIHAKLWDZDITDJ-CQSZACIVSA-N 375.454 0.998 30 50 GCEA Cc1cc2[nH]cc(C(=O)N3CCN(c4ccccc4C#N)C(=O)C3)c(=O)n2n1 102396130 QNEHAFAXFDOWIV-UHFFFAOYSA-N 376.376 0.692 30 50 GCEA C#C[C@@](C)(CC)NC(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1CC 1428981 NFMIOIWNSLLQJG-KRWDZBQOSA-N 377.470 0.464 30 50 GCEA CCCS(=O)(=O)N1CCCC[C@@H]1/C(O)=N/C[C@H]1CS(=O)(=O)CCO1 329031075 AZEIMYKRKJCPQN-QWHCGFSZSA-N 382.504 0.351 30 50 GCEA C#CC[C@@H](C)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)CS[C@@H]1CCS(=O)(=O)C1 2325876743 AAYZABFCSHQYEX-CBBWQLFWSA-N 384.523 0.378 30 50 GCEA Cn1c(NC[C@@H]2CCc3nc(C(F)(F)F)cn3C2)c(C#N)c(=O)n(C)c1=O 328628789 ODAIIKLZVWMBHC-VIFPVBQESA-N 382.346 0.845 30 50 GCEA O=S(=O)(NCC#CCO)c1cnc(NCc2cc[nH]n2)c(C(F)(F)F)c1 1775985722 LMKRGSGBPSHKBX-UHFFFAOYSA-N 389.359 0.710 30 50 GCEA Cc1cc2n(n1)CCN(C(=O)[C@@H]1C[C@H](O)[C@@H](NC(=O)c3ccc(C#N)nc3)C1)C2 1875244482 SCSXAUSFDOQKQL-WBAXXEDZSA-N 394.435 0.370 30 50 GCEA Cn1cnc2c1CCN(C(=O)C#CC1CC1)[C@]21CCN(C(=O)Cc2cnoc2)C1 2325776974 TVBZTXCMHQACQO-NRFANRHFSA-N 393.447 0.877 30 50 GCEA N#Cc1cnc(N2CCN(CC3=Nc4ccccc4S(=O)(=O)N3)CC2)cn1 1875347156 JEXGRVSHGYAQQP-UHFFFAOYSA-N 383.437 0.492 30 50 GCEA C[C@]12C[C@H](O)[C@@]3(F)[C@H](CCC4=CC(=O)CC[C@]43C)[C@@H]1C[C@@H](O)[C@]2(O)C(=O)CO 257358349 SXQQMCLQCSKJNC-JXJLHZEBSA-N 396.455 0.845 30 50 GCEA COC(=O)C1=C2C(=O)NCCN2[C@H](C(=O)Nc2ccc(F)c(Cl)c2)CC1=O 4784119 USRAECRALQQWEK-NSHDSACASA-N 395.774 0.618 30 50 GCEA NC(=S)N/N=C1/C[C@@H](n2nnn(-c3ccccc3F)c2=S)[C@H]2CO[C@H]1O2 826853525 VTIXXZYLVRMASR-KVSMHVCGSA-N 395.445 0.813 30 50 GCEA Cc1c(NN=C2C(=O)N=C3SCCN3C2=O)c(=O)n(-c2ccccc2)n1C 252678931 HTJCYAPNDSUICO-UHFFFAOYSA-N 384.421 0.724 30 50 GCEA C=C(C(=O)O[C@H]1CC(C)=CCCC(CO)=C[C@H]2OC(=O)C(=C)[C@H]12)[C@@H](O)CO 299888846 ZTDFZLVUIVPZDU-WNRNVDISSA-N 378.421 0.954 30 50 GCEA biogenic,in-vitro Cc1cc(N2CCC[C@H](N(C/C(O)=N/C3CC3)S(C)(=O)=O)C2=O)n(C)n1 328613635 SXCFBXUNOFDDBJ-ZDUSSCGKSA-N 383.474 0.604 30 50 GCEA C[C@]12C[C@@H](O)[C@H]3[C@@H](C[C@@H](O)C4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)CO 257354949 GNFTWPCIRXSCQF-NUMAVGIASA-N 378.465 0.752 30 50 GCEA C=CCNS(=O)(=O)c1cccc(C(=O)N2CCC3(CC2)CNC(=O)C3)c1 267653987 WXVJEWWIWBTZBM-UHFFFAOYSA-N 377.466 0.893 30 50 GCEA NC(=S)N/N=C1\C[C@@H](n2nnnc2-c2ccccc2Cl)[C@H]2CO[C@H]1O2 257345214 YBDDQEKCHZFQOA-WTUWYOAESA-N 379.833 0.869 30 50 GCEA NS(=O)(=O)c1ccc(/C(O)=N/CC2(O)CCOCC2)cc1Br 330689020 VNGVDTFARHZNJA-UHFFFAOYSA-N 393.259 0.943 30 50 GCEA N#Cc1ccc(N2CCN(C3CC3)C(=O)C2)nc1N1CCN(C2CC2)C(=O)C1 328652554 KBUGJQXNOZCLAP-UHFFFAOYSA-N 380.452 0.575 30 50 GCEA C#CCOCCOCCOCCOCCOCCOCCOCCC(=O)O 585672527 VCXGERMSMMAGNQ-UHFFFAOYSA-N 392.445 0.211 30 50 GCEA C#CCNC(=O)CN1CCN(C[C@H](O)COc2cc(C)ccc2Cl)CC1 754027684 LTLACWGJLHYXPA-INIZCTEOSA-N 379.888 0.755 30 50 GCEA N#CCN1C(=O)[C@@H]2CCCN2c2ccc(S(=O)(=O)N3CCOCC3)cc21 4036818 OMCSSEOQFCJAPA-HNNXBMFYSA-N 376.438 0.546 30 50 GCEA CCN(Cc1noc(C)n1)C(=O)[C@@H]1C[C@@H](NC(=O)c2cccc(C#N)c2)CN1 67867063 USKSKHLVDREBBK-CVEARBPZSA-N 382.424 0.759 30 50 GCEA C[C@]12CCC(=O)C=C1[C@H](O)C[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@H]1CC[C@]2(O)C(=O)CO 257354950 GNFTWPCIRXSCQF-VHOMWQOFSA-N 378.465 0.752 30 50 GCEA Cc1cc(N2CCC[C@@H](N(C/C(O)=N/CC3CC3)S(C)(=O)=O)C2=O)n(C)n1 328609211 CLUMPJXIXLKMGZ-CQSZACIVSA-N 397.501 0.852 30 50 GCEA CN1CCN(C2=NC(=O)[C@H](C#N)C3(CCN(Cc4ccccc4)CC3)N2)CC1 13691349 QNAHILFBUAEBHY-SFHVURJKSA-N 380.496 0.894 30 50 GCEA CC(C)S(=O)(=O)N1CCC(/N=C(/O)N2CC[C@@H]3OCCN(C)[C@@H]3C2)CC1 328885079 OGIVZZOABVZEPJ-CVEARBPZSA-N 388.534 0.508 30 50 GCEA C=C(C)Cn1c(-n2nc(CC)cc2CC)nc2c1c(=O)n(CC(N)=O)c(=O)n2C 12519176 XWMBJDGUBHRCTJ-UHFFFAOYSA-N 399.455 0.269 30 50 GCEA CNC(=O)N[C@@H]1CCN(C(=NCCCc2nc(C)no2)NCCSC)C1 1875346335 AKLKHIDIMVISIP-CYBMUJFWSA-N 383.522 0.623 30 50 GCEA C#CCCC1(CCNC(=O)CCCn2cnc3c2c(=O)n(C)c(=O)n3C)N=N1 2325899869 BOSDEFXDSDNXKH-UHFFFAOYSA-N 385.428 0.296 30 50 GCEA C=CCn1c(N2CCN(c3ccc(OC)cc3)CC2)nc2c1c(=O)[nH]c(=O)n2C 631611 XCYBRDXOUXNTHZ-UHFFFAOYSA-N 396.451 0.945 30 50 GCEA biogenic CN(C)C[C@@H]1OCCN(S(=O)(=O)c2cccc(C#N)c2)[C@H]1c1cnn(C)c1 1857712229 NBSZKTKPUXYJED-ROUUACIJSA-N 389.481 0.984 30 50 GCEA COc1cc(C#N)ccc1OC[C@@H]1CCCN(C(=O)CNS(C)(=O)=O)C1 1875248022 UTAQDCRZVYLLKA-CQSZACIVSA-N 381.454 0.733 30 50 GCEA N#Cc1ccc(C(=O)N[C@@H]2CC[C@H](C(=O)NCCn3cccn3)C[C@H]2O)cn1 1875249587 GBASLCHTVWTXJF-IAOVAPTHSA-N 382.424 0.226 30 50 GCEA Cn1c(N2CC[C@H](N=c3cc(C#N)[nH]c4ccccc34)C2)cc(=O)n(C)c1=O 1857527656 ASSHQQACDHLBEN-ZDUSSCGKSA-N 376.420 0.617 30 50 GCEA CC1(C)NC(=O)N(CC(=O)N2CC[C@H]3[C@@H]2CCN3c2cccc(C#N)n2)C1=O 2100482347 SITZDCSIWGZKRB-KBPBESRZSA-N 382.424 0.463 30 50 GCEA C#C[C@@H]1CCCN1C(=O)COc1cccc2c1CN([C@@H]1CCC(=O)NC1=O)C2=O 2325893095 JFACATOEBWBIPY-CZUORRHYSA-N 395.415 0.451 30 50 GCEA CN1CCN(C[C@@H]2CN(C(=O)c3ccc(C#CC(C)(C)O)o3)C[C@@H]2CO)CC1 95391024 SJOGLCLNBJUOEH-IAGOWNOFSA-N 389.496 0.330 30 50 GCEA C=CCn1c(N2CCN(Cc3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C 55560089 GLSUMCUUQNDMEL-UHFFFAOYSA-N 380.452 0.932 30 50 GCEA N#Cc1c[nH]c(C(=O)NC[C@H]2CN(CC3CCN(CC4CC4)CC3)C(=O)CO2)c1 299778473 GJBVEEQMEKDGKP-SFHVURJKSA-N 399.495 0.966 30 50 GCEA N#Cc1ncn(CCNC(=O)[C@H]2C[C@H](O)CN2C(=O)c2ccc3c(c2)CCC3)n1 1875362346 AVFKCPRPEFGUSF-DLBZAZTESA-N 394.435 0.030 30 50 GCEA COCC(=O)N1CC[C@H]2[C@H](C1)NC(=O)N2C1CCN(c2cccc(C#N)n2)CC1 888103771 YCWWOBQIBNDVSY-IRXDYDNUSA-N 398.467 0.563 30 50 GCEA CN(CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(C#N)c(N)n1 2325874555 RDDXFNBQCFSKRR-UHFFFAOYSA-N 376.398 0.858 30 50 GCEA O=S(=O)(N1CCOCC1)N1CCN(/C(O)=N/CCc2ccc(O)cc2)CC1 328844137 WRDDSIUOUSQHOG-UHFFFAOYSA-N 398.485 0.043 30 50 GCEA C=CCCn1cc(C(=O)N2C[C@H]3C[C@H]2[C@@H]3NC(=O)c2nnn(C(C)(C)C)n2)nn1 1775991231 JRAAPJIFGFXQNE-KWCYVHTRSA-N 399.459 0.239 30 50 GCEA C=CCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCc2ccccc2)CC1 4942606 FZRBPMJNEQVSIM-UHFFFAOYSA-N 394.479 0.974 30 50 GCEA CC(=O)N1CCN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1 170006324 NXJOGCLZSUGCLU-UHFFFAOYSA-N 394.302 0.839 30 50 GCEA CN=c1nc(N2C[C@H](OC)[C@H](NC3CC(C#N)(c4ccccn4)C3)C2)cc[nH]1 1875399444 CKSUMEOJLJLPIV-SIRSKZSMSA-N 379.468 0.752 30 50 GCEA CCOc1ccc(C=NNc2nc3c(c(=O)n(C)c(=O)n3C)n2CCO)cc1 252680337 ZIOZPIQAEYJTEU-UHFFFAOYSA-N 386.412 0.271 30 50 GCEA CCS(=O)(=O)N1CC(CC#N)(n2cc(B3OC(C)(C)C(C)(C)O3)cn2)C1 575629164 LHTUCYOPHHHUEE-UHFFFAOYSA-N 380.279 0.457 30 50 GCEA CCn1nnc(C)c1C(=O)N1CC2(C[C@@H](NC(=O)C#CC3CC3)c3nccn32)C1 2332237954 SAVOLJCEXSWBPR-OAHLLOKOSA-N 393.451 0.629 30 50 GCEA C=CCn1cc(CN2CCN(Cc3ncc[nH]3)[C@H]3CS(=O)(=O)C[C@H]32)cn1 1565506353 RBJCHERAORDLMC-CVEARBPZSA-N 376.486 0.276 30 50 GCEA C=CCSC[C@H]1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1 2037169 VGLGVJVUHYTIIU-NSHDSACASA-N 383.904 0.937 30 50 GCEA biogenic,in-man C=CCN1C[C@H](C(=O)N2CCC3(CC2)CN(CCN(C)C)C(=O)O3)CC1=O 77523890 IAJDYSNCYFVZJS-OAHLLOKOSA-N 378.473 0.396 30 50 GCEA Cc1ccc(C(=O)N2CCC([C@H](O)c3cn(C)c(=O)n(C)c3=O)CC2)cc1C#N 370242046 QPTRAJPKKKECQA-SFHVURJKSA-N 396.447 0.850 30 50 GCEA COC(=O)c1ccccc1S(=O)(=O)/N=C(\O)Nc1nc(C)nc(OC)n1 1532069 RSMUVYRMZCOLBH-UHFFFAOYSA-N 381.370 0.690 30 50 GCEA biogenic,in-vitro Cc1oc(NC(=O)CN2CCS(=O)(=O)C[C@@H]2c2cnn(C)c2)c(C#N)c1C 365986809 HFXWPUYGXRDVOP-OAHLLOKOSA-N 391.453 0.912 30 50 GCEA C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](O)[C@]2(O)C(=O)CO 22066879 SEKYBDYVXDAYPY-ILNISADRSA-N 376.449 0.528 30 50 GCEA biogenic,in-vitro C=CCN1C(=O)C(=O)N(C/C(O)=N/C(C)(C)c2nocc2C(=O)OC)C1=O 328595308 QTQNGVUIPKWAPT-UHFFFAOYSA-N 378.341 0.630 30 50 GCEA C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@H]3C[C@@H](O)[C@@](O)(C(=O)CO)[C@]3(C)C[C@H](O)[C@]12F 253524943 GFNANZIMVAIWHM-VUSYKTSUSA-N 394.439 0.621 30 50 GCEA in-vitro Cn1c(=O)n(C)c2cc(S(=O)(=O)ON3C(=O)c4ccccc4C3=O)ccc21 2865664 WPPJCIXTZLDCEC-UHFFFAOYSA-N 387.373 0.794 30 50 GCEA Cn1nccc1[C@H]1[C@H](/N=C(/O)N2CCN3C(O)=NC[C@@H]3C2)CC(=O)N1C1CC1 329361438 YOYDKJPISQYPNK-XJKCOSOUSA-N 387.444 0.052 30 50 GCEA COC(=O)[C@]1(C)N[C@H](c2ccc(C#CC(C)(C)O)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 65372879 GTDJAWGMNZOMDF-WSOZGMELSA-N 384.432 0.616 30 50 GCEA Cc1cnc(/C(O)=N/C[C@H]2CCn3ncc(C(=O)N4CCN(C)CC4)c3C2)cn1 328602487 BOZHATLEHDJWSM-HNNXBMFYSA-N 397.483 0.936 30 50 GCEA C=CC[C@@]1(C(=O)N2CCNS(=O)(=O)CC2)CCN(C(=O)OC(C)(C)C)C1 1875299763 VGVFNSAWNBSPJX-QGZVFWFLSA-N 387.502 0.951 30 50 GCEA C=CCSCC(=O)N1CCN([C@@H]2CCCN(c3cnn(C)c3)C2=O)CC1 170071566 OGJPPBOCNSDIAV-MRXNPFEDSA-N 377.514 0.979 30 50 GCEA Cc1cc(N2CCC[C@@H](N(C/C(O)=N/C3CC3)S(C)(=O)=O)C2=O)n(C)n1 328613633 SXCFBXUNOFDDBJ-CYBMUJFWSA-N 383.474 0.604 30 50 GCEA N#Cc1c[nH]c(C(=O)Nc2cccc3c2CN([C@@H]2CCC(=O)NC2=O)C3=O)c1 2325895612 FGSQHKOKRLGPSC-OAHLLOKOSA-N 377.360 0.900 30 50 GCEA C=CCN1C[C@H](C(=O)NCC2CCN(c3nccnc3C(=O)O)CC2)CC1=O 952961100 KGQSTQYKPRVUTA-CQSZACIVSA-N 387.440 0.542 30 50 GCEA C[C@H](C(=O)NS(=O)(=O)c1cccc(Br)c1)n1cnc(C#N)n1 2325839872 HMBRBTKAWHLVLD-MRVPVSSYSA-N 384.215 0.978 30 50 GCEA C#C[C@H]1CCCN1C(=O)COc1cccc2c1CN([C@@H]1CCC(=O)NC1=O)C2=O 2325893096 JFACATOEBWBIPY-XJKSGUPXSA-N 395.415 0.451 30 50 GCEA CCOC(=O)CO/N=C(/C(=O)NCCCOC[C@H]1CCOC1)c1cc[nH]n1 170610319 VAGKHXCJAHMWHZ-IQQDNESTSA-N 382.417 0.253 30 50 GCEA NC(N)=NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(F)cc2)cc1 2376756 UCBPROVXEUBSBW-UHFFFAOYSA-N 395.441 0.915 30 50 GCEA COC1(C(=O)N2CC[C@]3(CN(C)C(=O)O3)C2)CCN(c2ncccc2C#N)CC1 1857668702 XZOXXOWJHZIEGM-IBGZPJMESA-N 399.451 0.992 30 50 GCEA C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1C[C@@H](O)[C@]2(O)C(=O)CO 257358295 SQPRYYSTJMNHSK-VKYBOJHLSA-N 378.465 0.752 30 50 GCEA CC(C)=NNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccccc1 5295453 SDCJJJJWKATNRN-GFCCVEGCSA-N 386.412 0.671 30 50 GCEA C=CCn1c(=O)c(C(=O)NCCNCCO)c(O)c2cc(OC)c(OC)cc21 170624615 FMMHJYCYAHANRY-UHFFFAOYSA-N 391.424 0.222 30 50 GCEA COC(=O)[C@H](C)[C@H](C)S(=O)(=O)NC(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C 170598260 JJIDDJSIDIYTFQ-SKDRFNHKSA-N 397.453 0.440 30 50 GCEA COC(=O)c1sccc1S(=O)(=O)/N=C(\O)Nc1nc(C)nc(OC)n1 1532076 AHTPATJNIAFOLR-UHFFFAOYSA-N 387.399 0.752 30 50 GCEA biogenic,in-vitro N#Cc1c[nH]c(C(=O)Nc2cccc3c2CN([C@H]2CCC(=O)NC2=O)C3=O)c1 2325895611 FGSQHKOKRLGPSC-HNNXBMFYSA-N 377.360 0.900 30 50 GCEA CN1CC[C@]2(CCC1=O)CN(S(=O)(=O)c1ccccc1C#N)CCN2C 92001800 UREBXPUNYRXZCI-GOSISDBHSA-N 376.482 0.875 30 50 GCEA N#C[C@@H]1CCCN(C(=O)c2cccc(S(=O)(=O)NCCOCCO)c2)C1 97729629 BJDGRGOLTCWJOO-AWEZNQCLSA-N 381.454 0.350 30 50 GCEA CN1CCN(C)[C@H](C/N=C(/O)N2CCN(C)[C@@H](c3nc(C4CC4)no3)C2)C1 329081078 ROAQPFUZJAYUIF-HUUCEWRRSA-N 377.493 0.395 30 50 GCEA C#CCNC(=O)[C@@H](NC(=O)NCCN1CCC(c2ccccc2)CC1)[C@@H](C)O 426445626 OYNVONJPZACVKX-APWZRJJASA-N 386.496 0.664 30 50 GCEA CC(C)(C)OC(=O)N1C[C@@H](OS(C)(=O)=O)[C@H](n2cc(CCC#N)nn2)C1 1875340241 RRXQTDLCLBWUQP-CHWSQXEVSA-N 385.446 0.871 30 50 GCEA CCn1nnc(C)c1C(=O)N1CC2(C[C@H](NC(=O)C#CC3CC3)c3nccn32)C1 2332237953 SAVOLJCEXSWBPR-HNNXBMFYSA-N 393.451 0.629 30 50 GCEA COC(=O)c1ccc([C@H]2[C@@H](C#N)[C@](O)(c3ccccc3)NC(=O)[C@H]2C(N)=O)cc1 244724641 MXXNDZIWKIIAEC-KYFSNAEOSA-N 393.399 0.773 30 50 GCEA O=C1c2ccccc2C(=O)N1c1ccc(S(=O)(=O)/N=C(\O)NCO)cc1 640483 QFHPLRJEVIJOGA-UHFFFAOYSA-N 375.362 0.629 30 50 GCEA O=C(CSc1ccc2nnc(C(F)(F)F)n2n1)ON1C(=O)CCC1=O 334161106 TYGOBVKCDAPCLQ-UHFFFAOYSA-N 375.288 0.842 30 50 GCEA CN1C(=O)COc2ccc(C(=O)Nc3[nH]nc(N4CCOCC4)c3C#N)cc21 1352234450 DAEUXCPBBFUWFH-UHFFFAOYSA-N 382.380 0.725 30 50 GCEA N#Cc1cccc(CN2CC[C@@]3(C2)CN(C(=O)CCn2cnnn2)CCO3)c1 1857704152 GEWPSLVMWGTNJR-LJQANCHMSA-N 381.440 0.438 30 50 GCEA CS(=O)(=O)N1CCc2c(ncn(Cc3cn4ccccc4c3C#N)c2=O)C1 886088779 VPEYGNDEIFMSIX-UHFFFAOYSA-N 383.433 0.734 30 50 GCEA Cn1cc([C@@H](N)C(=O)NS(=O)(=O)c2cc(Br)cc(C#N)c2)cn1 1875350479 OYLKAQGTWJDEJE-GFCCVEGCSA-N 398.242 0.559 30 50 GCEA Cn1nccc1[C@H]1[C@H](/N=C(/O)N2CCN3C(O)=NC[C@H]3C2)CC(=O)N1C1CC1 329361437 YOYDKJPISQYPNK-WOSRLPQWSA-N 387.444 0.052 30 50 GCEA CN1CCO[C@H]2CCN(C(O)=Nc3cccc4c3CCN4S(C)(=O)=O)C[C@H]21 329046427 PXLODFJQQFSBFJ-SJORKVTESA-N 394.497 0.959 30 50 GCEA CC1(C)OB(c2cc(N3CCOCC3)nc(N3CCOCC3)n2)OC1(C)C 203715252 IRHUZDVGPLPQPI-UHFFFAOYSA-N 376.266 0.449 30 50 GCEA CN(Cc1nccn1C)C(=O)[C@@H]1C[C@H](NC(=O)c2ccc(C#N)cc2)CN1C 67920470 BOUDILCLHAEMRZ-IRXDYDNUSA-N 380.452 0.753 30 50 GCEA N#Cc1ccc(O[C@H]2CCN(C(=O)c3ccc4c(c3)NC(=O)CNC4=O)C2)nc1 293632379 FOFJCEQRBTVUPY-AWEZNQCLSA-N 391.387 0.929 30 50 GCEA CC1=CC(=O)C(=CNc2cccc(C(=O)N[C@@H]3CCS(=O)(=O)C3)c2)C(=O)O1 2084185354 ZXFKZWCWJXFMBD-CQSZACIVSA-N 390.417 0.929 30 50 GCEA C[N+]1(C)CC[N+](C)(C)CC(=O)OCCOc2ccccc2OCCOC(=O)C1 1875390559 XGKJWIJHKODCRQ-UHFFFAOYSA-N 396.484 0.697 30 50 GCEA CN1CCN(C(=O)[C@@H]2CCCN(C3CCN(C(=O)C4(C#N)CC4)CC3)C2)CC1 71764904 COFBXZMQVYYWAE-QGZVFWFLSA-N 387.528 0.767 30 50 GCEA C=CCN1C[C@@H](C(=O)NCC2CCN(c3nccnc3C(=O)O)CC2)CC1=O 952961099 KGQSTQYKPRVUTA-AWEZNQCLSA-N 387.440 0.542 30 50 GCEA C#CCCC1(CCNC(=O)c2cc(S(=O)(=O)N3CCOCC3)cn2C)N=N1 2325893513 AQROZFNBIKCFOZ-UHFFFAOYSA-N 393.469 0.741 30 50 GCEA C=CCNC(=S)N1CCN(CCNC(=O)C(=O)Nc2ccc(C)cc2)CC1 20367606 DDALAIGMOOBEDS-UHFFFAOYSA-N 389.525 0.728 30 50 GCEA NC(=O)N1CCC(C#Cc2cccc3c2CN([C@H]2CCC(=O)NC2=O)C3=O)CC1 2325897249 RSHOPWVBWJINQZ-KRWDZBQOSA-N 394.431 0.590 30 50 GCEA COc1cc(I)cc(B2OC(=O)CN(C)CC(=O)O2)c1 170167714 ZAVFGIVEDDOQQV-UHFFFAOYSA-N 388.954 0.027 30 50 GCEA Cn1cc([C@@H](O)C2CCN(c3nc4c(cc3C#N)CCC4)CC2)c(=O)n(C)c1=O 362180756 NHIJZJDPVJOJTD-SFHVURJKSA-N 395.463 0.789 30 50 GCEA N#C[C@H]1CCCN(C(=O)c2cccc(S(=O)(=O)NCCOCCO)c2)C1 97729628 BJDGRGOLTCWJOO-CQSZACIVSA-N 381.454 0.350 30 50 GCEA CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NC1CCN(c2ncccc2C#N)CC1 252497589 QKNUNHHMDMRPRT-KRWDZBQOSA-N 381.440 0.509 30 50 GCEA COCCn1cc(C[C@@H]2N=C(O)N(Cc3cc(C#N)ccc3OC)C2=O)nn1 328612788 PXOWRMIYAZBOMD-HNNXBMFYSA-N 384.396 0.672 30 50 GCEA COc1ccc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1 5004010 HICMQZJXAPXBOT-XSFVSMFZSA-N 399.455 0.999 30 50 GCEA CS(=O)(=O)N1CCC[C@@H]1C(=O)N1CCN(c2ccccc2C#N)C(=O)C1 82121612 MZLVQEWSACXWKP-OAHLLOKOSA-N 376.438 0.157 30 50 GCEA CS(=O)(=O)N1CCO[C@@H](Cn2ccnc2-c2cc(C#CCO)cs2)C1 77438851 ICEPHNMJFPQXFJ-AWEZNQCLSA-N 381.479 0.616 30 50 GCEA CC(=O)OC[C@H]1O[C@@](C#N)(N=[N+]=[N-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 34650702 AEIYXWZYBCMANA-GZBLMMOJSA-N 398.328 0.274 30 50 GCEA in-vitro COc1ccc(CCNC(=O)CN2CCN(c3nccnc3C#N)CC2)cc1 65396836 MJFXTWRYDGIWFG-UHFFFAOYSA-N 380.452 0.838 30 50 GCEA N#CCN1C(=O)[C@H]2CCCN2c2ccc(S(=O)(=O)N3CCOCC3)cc21 4036813 OMCSSEOQFCJAPA-OAHLLOKOSA-N 376.438 0.546 30 50 GCEA CO[C@@H]1CS(=O)(=O)C[C@@H]1NC(=O)C1CCN(c2ccc(C#N)cn2)CC1 1875268033 YKGKNOCAQXOBGF-LSDHHAIUSA-N 378.454 0.098 30 50 GCEA COC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O 100236155 MZXKKWKDZNDBAG-ZDUSSCGKSA-N 392.364 0.842 30 50 GCEA in-vitro Cc1cc(N2CCC[C@@H](/N=C(/O)CN(C)Cc3nnc(C)n3C)C2=O)n(C)n1 329932545 BBHIGRIKDMFLQE-CQSZACIVSA-N 388.476 0.749 30 50 GCEA Cc1ccc(S(=O)(=O)OCCOCCOCCOCCO[N+](=O)[O-])cc1 514251368 ASDJZXSKXRNBTO-UHFFFAOYSA-N 393.414 0.958 30 50 GCEA C#CCCC1(CCNC(=O)CNS(=O)(=O)c2ccc3c(c2)nnn3O)N=N1 2325887280 AVTLONRNTQGKEV-UHFFFAOYSA-N 391.413 0.029 30 50 GCEA CN(C[C@H](O)CO)S(=O)(=O)c1cccc(C(=O)N2CCC(C#N)CC2)c1 216100378 OUZWYFXBCKCWPQ-HNNXBMFYSA-N 381.454 0.036 30 50 GCEA CCN1C(=O)C(=NNc2ccc(S(=O)(=O)O)cc2)C(=O)N(CC)C1=S 1922811 QRUWLXHMYJMFIR-UHFFFAOYSA-N 384.439 0.697 30 50 GCEA CN1CC[C@]2(C(=O)N3CCOCC3)CCCN(C(=O)c3cc(C#N)c[nH]3)[C@H]2C1 1775978585 FZMLSTHWKWZTLI-FXAWDEMLSA-N 385.468 0.672 30 50 GCEA CN1CCN(C(=O)[C@H]2CCCN(C3CCN(C(=O)C4(C#N)CC4)CC3)C2)CC1 71764905 COFBXZMQVYYWAE-KRWDZBQOSA-N 387.528 0.767 30 50 GCEA C=CCn1c(=O)c2c(nc3n(CCN4CCOCC4)c(C)c(C)n23)n(C)c1=O 19201037 BOGSYBLESZLKLK-UHFFFAOYSA-N 386.456 0.284 30 50 GCEA Cn1c(N2CC[C@@H](NC3CC(C#N)(c4ccccn4)C3)C2)cc(=O)n(C)c1=O 1875400349 XFKMGLDMSCMXAL-ZUIJCZDSSA-N 380.452 0.271 30 50 GCEA C[n+]1cn(NC(=O)c2ccc3cc(C(=O)ON4C(=O)CCC4=O)ccc3c2)cn1 100812143 WLVRDGWAWSWDJE-UHFFFAOYSA-O 394.367 0.466 30 50 GCEA C[C@]12C[C@H](O)[C@@]3(F)[C@H](CCC4=CC(=O)C=C[C@]43C)[C@@H]1C[C@@H](O)[C@]2(O)C(=O)CO 253501851 GFNANZIMVAIWHM-JXJLHZEBSA-N 394.439 0.621 30 50 GCEA CN1C(=O)CC[C@@H](NS(=O)(=O)c2ccc(C#N)s2)[C@@H]1c1ccnn1C 328937612 GINHNUYPFMRLKF-IAQYHMDHSA-N 379.467 0.994 30 50 GCEA C#COCCOCCOCCOCCOCCOCCOCCC(=O)O 83253990 IMAFNSCBGNDTPX-UHFFFAOYSA-N 378.418 0.168 30 50 GCEA C[C@H](C/N=C(/O)[C@@H]1OC[C@@H]2COCC[C@@H]21)N(C)C(=O)[C@@H]1OC[C@@H]2COCC[C@@H]21 330125132 IHCPLZAXDXQVAI-XXBHRLPUSA-N 396.484 0.893 30 50 GCEA C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](O)[C@]2(O)C(=O)CO 3882036 GFNANZIMVAIWHM-OBYCQNJPSA-N 394.439 0.621 30 50 GCEA biogenic,fda CS(=O)(=O)Cc1ccc(C(=O)NS(=O)(=O)c2cc(F)cc(C#N)c2)o1 2325828427 GSFOBVPZOCYAES-UHFFFAOYSA-N 386.382 0.954 30 50 GCEA C#CC[C@]1(C(=O)N=[S@](C)(=O)c2cnn3c2CN(C(C)=O)CC3)CCOC1 2325785075 ADDCHOCJHDPBAF-MRDQGFSESA-N 378.454 0.659 30 50 GCEA CN(C)/C=N/CCCn1c(N2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C 16392025 HSDLXEWLNTXWRH-CPNJWEJPSA-N 375.477 0.404 30 50 GCEA C=CCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2F)CC1 4316519 KGQIOULMQJXZJS-UHFFFAOYSA-N 398.442 0.919 30 50 GCEA C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H]1CC[C@]2(O)C(=O)C(O)O 257358914 XEJXOPHCPYYGSS-QWLAJLTLSA-N 376.449 0.876 30 50 GCEA Cn1c(NC[C@H]2CCc3nc(C(F)(F)F)cn3C2)c(C#N)c(=O)n(C)c1=O 328628788 ODAIIKLZVWMBHC-SECBINFHSA-N 382.346 0.845 30 50 GCEA C=CCCn1cc(C(=O)N2C[C@H]3C[C@H]2[C@H]3NC(=O)c2nnn(C(C)(C)C)n2)nn1 1775991241 JRAAPJIFGFXQNE-XBFCOCLRSA-N 399.459 0.239 30 50 GCEA Cc1cc(C)c(C#N)c(N2CC[C@@]3(O)CCN(S(=O)(=O)N(C)C)C[C@H]3C2)n1 95388353 NJJOKNYQSFGYHS-CRAIPNDOSA-N 393.513 0.640 30 50 GCEA C=CCO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 4027062 CRUHDGOVWKFJBM-NQNKBUKLSA-N 388.369 0.272 30 50 GCEA biogenic,in-vitro Cn1nccc1N1CCC[C@@H](N(C/C(O)=N/CC2CC2)S(C)(=O)=O)C1=O 328613481 SCQAMYNDZVNFSE-CYBMUJFWSA-N 383.474 0.544 30 50 GCEA C=C[C@@H](CC(=O)N1CCN(S(=O)(=O)c2nnc[nH]2)CC1)c1ccccc1 274489087 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ZDSSUXKLQYYRQF-UHFFFAOYSA-N 379.442 0.932 30 50 GCEA C=C1C[C@@]23C[C@H]4[C@H]5[C@]6(C)C[C@H](OC(C)=O)C[C@@]57[C@H]2[C@H](O)[C@H]1[C@@H](O)[C@]3(O)[C@@H]7N4C6 1857526194 XGTNTUKODZZCGL-YXSZQMMHSA-N 387.476 0.450 30 50 GCEA CN(C)C(=O)CNS(=O)(=O)c1cccc(C(=O)N2CCC[C@@H](C#N)C2)c1 97742671 QWSYGMNMBBIEBG-ZDUSSCGKSA-N 378.454 0.429 30 50 GCEA NC1=C(c2nc(-c3ccccc3)cs2)C(=O)CN1[C@@H]1CS(=O)(=O)C[C@H]1O 104078671 ZSURIBYVMYEDKC-TZMCWYRMSA-N 391.474 0.480 30 50 GCEA Cn1ccnc1CN1C[C@@H]2CN(Cc3cc(C#CCO)cs3)C[C@@]2(CO)C1 1772700784 DXFGNWUUBZQTNI-PXNSSMCTSA-N 386.521 0.752 30 50 GCEA C#CCCC1(CCNC(=O)CCC(=O)N=c2ccc3c([nH]2)n(C)c(=O)n3C)N=N1 2325900734 HSXUPVOSBGIBBS-UHFFFAOYSA-N 397.439 0.494 30 50 GCEA C=CCC(O)(CC=C)CNC(=O)[C@H]1CCC(=O)N(CCCN2CCOCC2)C1 20998158 VUHBVOUXUFRVCP-SFHVURJKSA-N 393.528 0.947 30 50 GCEA CC(C)(O)C#Cc1cccc(C(=O)N2C[C@H]3COC[C@@H]2CN(CC(=O)O)C3)c1 1704313015 DYAGZIFXNDXFCM-WMZOPIPTSA-N 386.448 0.666 30 50 GCEA C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@]3(C)C[C@@H]3O[C@@]312 257357137 MGJBPXTUVVESMJ-LZMPQQAOSA-N 376.449 0.913 30 50 GCEA N#Cc1nccnc1N1CCC[C@@](O)(CN2CCN(c3ncccn3)CC2)C1 1857729618 RKQZICHIOQYFLE-LJQANCHMSA-N 380.456 0.292 30 50 GCEA CO[C@H]1CS(=O)(=O)C[C@H]1NC(=O)C1CCN(c2ccc(C#N)cn2)CC1 1875268030 YKGKNOCAQXOBGF-CABCVRRESA-N 378.454 0.098 30 50 GCEA CN(C)C[C@H]1C[C@@H](O)CN1c1cc(-n2cc(Br)c(C#N)n2)ncn1 1875398094 AVCYNEHUWLILQC-GHMZBOCLSA-N 392.261 0.798 30 50 GCEA O=C(CCCC(=O)ON1C(=O)CCC1=O)NCc1ccc(-c2nncnn2)cc1 101772605 QDUUJWMNSUXICN-UHFFFAOYSA-N 398.379 0.327 30 50 GCEA C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C=O)[C@H]1CC[C@]2(O)C(=O)CO 6067520 XUQWWIFROYJHCU-UKSDXMLSSA-N 376.449 0.961 30 50 GCEA biogenic C=CCn1cc(CN2CCN(Cc3ncc[nH]3)[C@@H]3CS(=O)(=O)C[C@@H]32)cn1 72433914 RBJCHERAORDLMC-JKSUJKDBSA-N 376.486 0.276 30 50 GCEA C=CCN(CC=C)S(=O)(=O)c1ccc(S(=O)(=O)Nc2ncnn2C)cc1 170598637 TUPJUHJHGZWREX-UHFFFAOYSA-N 397.482 0.979 30 50 GCEA COCCn1cc(C[C@@H]2N=C(O)N(Cc3cn4ccccc4c3C#N)C2=O)nn1 328612250 ODUPIXBRFXQVHQ-INIZCTEOSA-N 393.407 0.916 30 50 GCEA C=CCN(C(=O)Cn1nnnc1CN1CCC(C)CC1)[C@@H]1CCS(=O)(=O)C1 15066220 UEBJGFUPGPBRCW-OAHLLOKOSA-N 396.517 0.107 30 50 GCEA CC(C)(C)OC(=O)N1C[C@@H](OS(C)(=O)=O)[C@H](n2cc(CCCO)nn2)C1 1875339949 DJJMPGWJPZBAQG-CHWSQXEVSA-N 390.462 0.340 30 50 GCEA C#CCCC1(CCNC(=O)[C@@H]2COc3ccc(S(N)(=O)=O)cc3C2)N=N1 2325901245 ZHWYUQHCPOLMRW-ZDUSSCGKSA-N 376.438 0.967 30 50 GCEA COC(=O)c1ccc([C@@H]2[C@H](C(N)=O)C(=O)N[C@](O)(c3ccccc3)[C@H]2C#N)cc1 244724642 MXXNDZIWKIIAEC-OPOADAIRSA-N 393.399 0.773 30 50 GCEA C=C1C[C@]23C[C@H]4[C@H]5[C@]6(C)C[C@H](OC(C)=O)C[C@]57[C@H](N4C6)[C@]2(O)[C@@H](O)[C@@H]1[C@H](O)[C@H]73 252636311 XGTNTUKODZZCGL-NQJYUWOVSA-N 387.476 0.450 30 50 GCEA O=C(CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21)NCCOCCOCCS 2357003042 YFQMFOQRQLTBDN-VNHYZAJKSA-N 391.559 0.791 30 50 GCEA C=CCN1CCC[C@H]1CNC(=O)c1cc(S(N)(=O)=O)cc(OC)c1OC 640548 RYJXBGGBZJGVQF-LBPRGKRZSA-N 383.470 0.731 30 50 GCEA in-man COc1cc(Br)cc2cc(B3OC(=O)CN(C)CC(=O)O3)oc12 169794858 GKJUMXGGGVDDRT-UHFFFAOYSA-N 381.975 0.931 30 50 GCEA C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F 11592697 GFNANZIMVAIWHM-URUWMIMUSA-N 394.439 0.621 30 50 GCEA biogenic C=CCN1C[C@H](C(=O)N2CCc3c(c(C(=O)NCC)nn3CC3CC3)C2)CC1=O 14542631 HSOQYABQIFQZQF-OAHLLOKOSA-N 399.495 0.962 30 50 GCEA CC[C@@H](O)c1cn([C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2OS(C)(=O)=O)nn1 1875339845 AEMNFQJCPRROMQ-JHJVBQTASA-N 390.462 0.858 30 50 GCEA C=CCn1c(N2CCN(Cc3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C 55556972 XCUDTLCSHQGWAI-UHFFFAOYSA-N 394.479 0.942 30 50 GCEA Oc1ccccc1/C=N/Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1 4016875 FBDQCWMVYLGHCZ-CPNJWEJPSA-N 385.428 0.696 30 50 GCEA C#CC[C@H]1NC(=O)N(CC(=O)N2CCN(Cc3cccc(Cl)c3)CC2)C1=O 253433120 SGILMRRJYYVUGJ-MRXNPFEDSA-N 388.855 0.928 30 50 GCEA CN(C)C(=O)N1CCN(C(=O)c2cc(F)cc(C#N)c2)[C@H]2CS(=O)(=O)C[C@H]21 77486526 ZOBFIEJYZGSDJU-LSDHHAIUSA-N 394.428 0.302 30 50 GCEA C=CCC(O)(CC=C)CNC(=O)[C@@H]1CCC(=O)N(CCN2CCOCC2)C1 20325128 UUSZQJBXODSNSA-QGZVFWFLSA-N 379.501 0.557 30 50 GCEA COc1ccc(C(=O)N2CCC(N=C3N[C@H]4C[C@@H](O)C[C@H]4N3)CC2)cc1OC 1875309690 IWXZLAQLMKCAAM-MUJYYYPQSA-N 388.468 0.749 30 50 GCEA Cc1nsc(N2CCC([C@@H](O)c3cn(C)c(=O)n(C)c3=O)CC2)c1C#N 367844959 ZEBNIWFUZXTCSH-CQSZACIVSA-N 375.454 0.671 30 50 GCEA COc1ccccc1/C=N/Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1 4754290 KYTTXZHPRKHSRF-XSFVSMFZSA-N 399.455 0.999 30 50 GCEA C=C(C)Cn1c(=O)c2c(nc3n(CCN4CCOCC4)c(C)cn23)n(C)c1=O 19200990 VMYVLVQRSFXJGG-UHFFFAOYSA-N 386.456 0.366 30 50 GCEA C[C@@H]1O[C@@]12C[C@H](C)[C@@](C)(O)C(=O)OCC1=CCN(C)CC[C@H](OC2=O)C1=O 2069388251 CZQLULNMKQAIQL-DOMJJGQYSA-N 381.425 0.221 30 50 GCEA CC1=C(C(=O)N2CCCn3nc(C#N)cc3C2)[C@H](c2[nH]cnc2C)NC(=O)N1 67694621 CADAHKHKHWJQFK-MRXNPFEDSA-N 380.412 0.847 30 50 GCEA CC(C)Cn1c(N/N=C2\C(=O)Nc3ccccc32)nc2c1c(=O)[nH]c(=O)n2C 5318017 VDUJBBOSIHHVNH-UHFFFAOYSA-N 381.396 0.848 30 50 GCEA CN1C(=O)C[C@H](C(=O)N2CCN(c3ccc(C#N)cn3)CC2)[C@@H]1c1ccnn1C 367834474 OZTLDDXALGXTGW-HNAYVOBHSA-N 393.451 0.555 30 50 GCEA C=C1C[C@]23C[C@H]4[C@H]5[C@]6(C)C[C@H](OC(C)=O)C[C@]57[C@H](N4C6)[C@]2(O)[C@H](O)[C@@H]1[C@H](O)[C@H]73 252636308 XGTNTUKODZZCGL-CYDCUJGASA-N 387.476 0.450 30 50 GCEA N#Cc1cc(C(=O)NCc2ccc3c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C3)c[nH]1 2325886814 KMRQYSUYXAPWEZ-INIZCTEOSA-N 391.387 0.577 30 50 GCEA CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@@H]1CN 22059926 ZRCVYEYHRGVLOC-NOTZLVJDSA-N 389.387 0.966 30 50 GCEA fda CN(C)S(=O)(=O)C[C@@H]1COC[C@H]1NC(=O)c1ccc(C#CC(C)(C)O)o1 1704340833 NKFGLMZQYOGTSW-GXTWGEPZSA-N 384.454 0.038 30 50 GCEA C=CCn1cc(CN2CCN(C(=O)C3CC3)[C@H]3CS(=O)(=O)C[C@H]32)c(C)n1 1565514484 UKASWLHJACPPBC-SJORKVTESA-N 378.498 0.597 30 50 GCEA CN1CCN(C2=NC(=O)[C@@H](C#N)C3(CCN(Cc4ccccc4)CC3)N2)CC1 13691348 QNAHILFBUAEBHY-GOSISDBHSA-N 380.496 0.894 30 50 GCEA C[C@@H](C(=O)NS(=O)(=O)c1cccc(Br)c1)n1cnc(C#N)n1 2325839873 HMBRBTKAWHLVLD-QMMMGPOBSA-N 384.215 0.978 30 50 GCEA C=CCn1c(-n2nc(CC)cc2CC)nc2c1c(=O)n(CC(C)=O)c(=O)n2C 12519139 VCUNDUIULLUQDE-UHFFFAOYSA-N 384.440 0.982 30 50 GCEA CN(C)C(=O)CN1C(=O)[C@H]2CC[C@@H]1CN(Cc1cc(C#CCO)cs1)C2 95507662 CNWHTFSPYOAZDW-JKSUJKDBSA-N 375.494 0.603 30 50 GCEA C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@H]3C[C@@H](O)[C@@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@]12F 253524942 GFNANZIMVAIWHM-FUYORGBVSA-N 394.439 0.621 30 50 GCEA in-vitro COc1ccc(NC(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1C#N 96130724 YDIZIZXYEDWNGL-OAHLLOKOSA-N 378.454 0.903 30 50 GCEA C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@H](O)[C@@]2(O)C(=O)CO 136741538 GFNANZIMVAIWHM-WJVCUDDYSA-N 394.439 0.621 30 50 GCEA Cn1cnc2c1CCN(C(=O)C#CC1CC1)[C@@]21CCN(C(=O)Cc2cnoc2)C1 2325776975 TVBZTXCMHQACQO-OAQYLSRUSA-N 393.447 0.877 30 50 GCEA CC(=O)C[C@H]1[C@@]2([N+](=O)[O-])CN(CCO)C[C@@]1([N+](=O)[O-])C(=O)c1ccccc12 217502570 YXKRHSBEARSTKE-UAGQMJEPSA-N 377.353 0.274 30 50 GCEA CC(C)(O)C#Cc1cccc(C(=O)NC[C@@H]2CN(S(C)(=O)=O)CCO2)c1 1506423187 UEJZDKZSIPYADI-MRXNPFEDSA-N 380.466 0.199 30 50 GCEA C[C@H](Cc1cccs1)NC(=O)[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)C#CC1CC1 2332237562 BGOLLJHSJRPRNL-DAXOMENPSA-N 394.518 0.738 30 50 GCEA CN1CC(=O)OB(c2cc(Br)cc(Br)c2)OC(=O)C1 169810498 UFQNOMVKTHENHU-UHFFFAOYSA-N 390.824 0.939 30 50 GCEA N#Cc1ncn(CCNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)c2ccc3c(c2)CCC3)n1 1875362349 AVFKCPRPEFGUSF-SJORKVTESA-N 394.435 0.030 30 50 GCEA N#C[C@H]1C(=O)Nc2nc(N3CCCC3)[nH]c(=O)c2[C@@]12C(=O)Nc1ccccc12 226075755 SEJIZLSVEWPOJH-WLRWDXFRSA-N 376.376 0.700 30 50 GCEA C=CCN1C(=O)NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCOC[C@H]32)C1=O 409414572 XINFQWFAJGSRAP-KBXCAEBGSA-N 386.364 0.607 30 50 GCEA C#CCOc1cc(C(=O)N[C@H]2COC[C@H]2CS(=O)(=O)N(C)C)ccc1OC 1704302062 AMLFJKFWDOWGGF-GJZGRUSLSA-N 396.465 0.343 30 50 GCEA C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1C[C@@H](O)[C@]2(O)C(=O)CO 257358211 SEKYBDYVXDAYPY-HNSMQSFHSA-N 376.449 0.528 30 50 GCEA C#CCCC1(CCNC(=O)Cc2c(C)nn(-c3cncc4nnnn34)c2C)N=N1 2325893756 ZNBSBYWQQINVJH-UHFFFAOYSA-N 392.427 0.946 30 50 GCEA CC(C)=NNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccccc1 5295449 SDCJJJJWKATNRN-LBPRGKRZSA-N 386.412 0.671 30 50 GCEA C=C1C[C@@H]1C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)Cn1c(=O)nc(O)c2ccccc21 2325878679 YBHRTJSDRWMELZ-YDHLFZDLSA-N 380.404 0.490 30 50 GCEA Cn1c(=O)c2c(ncn2CC(=O)Nc2sc3c(c2C#N)CCCC3)n(C)c1=O 13109615 WROZGDWBJHNUOH-UHFFFAOYSA-N 398.448 0.884 30 50 GCEA Oc1cccc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1 4737380 FAAPUUJKDNIDJC-CPNJWEJPSA-N 385.428 0.696 30 50 GCEA CS(=O)(=O)N1CCc2c(ncn(CCCOc3cccc(C#N)c3)c2=O)C1 328606505 RVQYFUCHOYVUET-UHFFFAOYSA-N 388.449 0.902 30 50 GCEA CC[C@]1(C(=O)OC)N[C@@H](c2cc(C#CCO)cs2)[C@H]2C(=O)N(C)C(=O)[C@H]21 210387685 IUVBBNBBIFKUSS-NUXNZHGMSA-N 376.434 0.289 30 50 GCEA O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12)NCCOCCOCCS 2357003041 YFQMFOQRQLTBDN-KCQAQPDRSA-N 391.559 0.791 30 50 GCEA CN1CCO[C@@H]2CCN(C(O)=Nc3cccc4c3CCN4S(C)(=O)=O)C[C@@H]21 329046424 PXLODFJQQFSBFJ-DLBZAZTESA-N 394.497 0.959 30 50 GCEA C#CCSc1cccc(C(=O)N[C@@H]2CS(=O)(=O)C[C@H]2C(=O)NCC)c1 2332237793 LQZXOVIPXZNYIN-HUUCEWRRSA-N 380.491 0.691 30 50 GCEA C#CCCC1(CCNC(=O)c2[nH]n(-c3nc(C)cc(C)n3)c(=O)c2CCO)N=N1 2325893612 JXHPOOKUGTWEFB-UHFFFAOYSA-N 397.439 0.803 30 50 GCEA C=CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@H](O)COc1ccccc1C 4135787 UENGDORBMNXYEP-AWEZNQCLSA-N 399.451 0.780 30 50 GCEA CC1(C)NC(=O)N(CC(=O)N[C@@H]2COCC[C@H]2Oc2ccc(C#N)cc2)C1=O 219653553 NULOVZBNXPMQKU-HUUCEWRRSA-N 386.408 0.541 30 50 GCEA C=CCN1C[C@H](C(=O)N2CCCN(S(=O)(=O)N3CCCCC3)CC2)CC1=O 952961129 MREBHOXJIPPARZ-MRXNPFEDSA-N 398.529 0.286 30 50 GCEA Cc1cnc(/C(O)=N/C[C@@H]2CCn3ncc(C(=O)N4CCN(C)CC4)c3C2)cn1 328602488 BOZHATLEHDJWSM-OAHLLOKOSA-N 397.483 0.936 30 50 GCEA N#Cc1cnc(NC[C@H]2CN(CC3CCN(CC4CC4)CC3)C(=O)CO2)nc1N 299756104 BTQCSLSDVMDNLH-KRWDZBQOSA-N 399.499 0.692 30 50 GCEA C#CC[C@@]1(C(=O)N=[S@](C)(=O)c2cnn3c2CN(C(C)=O)CC3)CCOC1 2325785078 ADDCHOCJHDPBAF-WGDIFIGCSA-N 378.454 0.659 30 50 GCEA C#CCCC1(CCC(=O)N2C[C@@H](N3C(=O)CNC3=O)C[C@H]2C(=O)OC)N=N1 2325894595 BIJSYHSPDPCWOO-RYUDHWBXSA-N 375.385 0.036 30 50 GCEA Cc1cc2ncc(C(=O)NCC(C)(C)NCC(=O)N3CCC[C@H]3C#N)cn2n1 70647144 LDXYBEHACFJIEL-HNNXBMFYSA-N 383.456 0.650 30 50 GCEA investigational Cc1cc(C)c(C#N)c(N2CC[C@]3(O)CCN(S(=O)(=O)N(C)C)C[C@@H]3C2)n1 247953948 NJJOKNYQSFGYHS-YJBOKZPZSA-N 393.513 0.640 30 50 GCEA COCC(=O)N1CC[C@H]2[C@@H](C1)NC(=O)N2C1CCN(c2cccc(C#N)n2)CC1 888103772 YCWWOBQIBNDVSY-SJORKVTESA-N 398.467 0.563 30 50 GCEA N#Cc1ccc(N2CCN(C(=O)CCN3CCCS3(=O)=O)CC2)c(F)c1 194930032 FHUNMQKTOPZCSB-UHFFFAOYSA-N 380.445 0.772 30 50 GCEA N#Cc1cn(Cc2nc(-c3cccc(CN4CCOCC4)c3)no2)c(=O)nc1O 874434481 PWHLXPGZYCUKMV-UHFFFAOYSA-N 394.391 0.751 30 50 GCEA OCC#Cc1csc(CN2C[C@H](O)[C@@H](N3CCN(c4ccccn4)CC3)C2)c1 19740551 QUJMXPVVKSPYOV-PMACEKPBSA-N 398.532 0.854 30 50 GCEA C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@]3(C)C[C@@H]3O[C@]312 257357138 MGJBPXTUVVESMJ-TWGYPCCDSA-N 376.449 0.913 30 50 GCEA COc1ccc(N/N=C2\C(=O)Sc3nc4c(c(=O)n(C)c(=O)n4C)n32)cc1 5350892 FWARPWPERVYERU-XDHOZWIPSA-N 386.393 0.348 30 50 GCEA C=CCn1c(Oc2ccc(-c3nnn[nH]3)cc2)nc2c1c(=O)n(C)c(=O)n2C 12427892 NNSXNFKHHUZEHP-UHFFFAOYSA-N 380.368 0.592 30 50 GCEA CN(C)S(=O)(=O)C[C@H]1CN(C(=O)c2cccc(C#CC(C)(C)O)c2)C[C@@H]1O 1616084161 WMAUNSYFKDIOOV-SJORKVTESA-N 394.493 0.133 30 50 GCEA COC(=O)c1cc(C#N)c(N[C@@H]2COC[C@H]2CS(=O)(=O)N(C)C)nc1C 2356168724 CQAZZANIAGDHQT-GXTWGEPZSA-N 382.442 0.367 30 50 GCEA CC1=C(C(=O)N2CCCn3nc(C#N)cc3C2)[C@@H](c2[nH]cnc2C)NC(=O)N1 67694618 CADAHKHKHWJQFK-INIZCTEOSA-N 380.412 0.847 30 50 GCEA Cc1ccc(C#N)c(N2CC[C@@]3(O)CCN(S(=O)(=O)N(C)C)C[C@H]3C2)n1 95362390 YBKDTDSNCYMSEC-NVXWUHKLSA-N 379.486 0.331 30 50 GCEA COc1cc(C#N)ccc1OC[C@H]1CCCN(C(=O)CNS(C)(=O)=O)C1 1875248021 UTAQDCRZVYLLKA-AWEZNQCLSA-N 381.454 0.733 30 50 GCEA CC[C@@]1(C(=O)OC)N[C@H](c2cc(C#CCO)cs2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 65526520 IUVBBNBBIFKUSS-UHQDVWGKSA-N 376.434 0.289 30 50 GCEA C#CCOCCC(=O)N1[C@H]2CC[C@@H]1C[C@H](CNC(=O)CC(=O)NCC1CC1)C2 1775989760 ALZXVSAGPOIEEQ-BCDXTJNWSA-N 389.496 0.828 30 50 GCEA C[C@@H](Cc1cccs1)NC(=O)[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)C#CC1CC1 2332237561 BGOLLJHSJRPRNL-APHBMKBZSA-N 394.518 0.738 30 50 GCEA COc1ccc(-c2ccc(=O)n(CC(=O)ON3C(=O)CCC3=O)n2)cc1OC 885764925 QCPIAZPHPBIFIW-UHFFFAOYSA-N 387.348 0.535 30 50 GCEA C#CCOCCC(=O)N1CCC2(CC1)[C@@H](NC(=O)CCCC)CS2(=O)=O 1775998005 YFNRPWVYRWXRNJ-HNNXBMFYSA-N 384.498 0.491 30 50 GCEA CC(=O)C[C@@H]1[C@@]2([N+](=O)[O-])CN(CCO)C[C@@]1([N+](=O)[O-])C(=O)c1ccccc12 217502652 YXKRHSBEARSTKE-OIISXLGYSA-N 377.353 0.274 30 50 GCEA N#Cc1ccc(C(=O)N2CCN(C(=O)C3CCC3)[C@@H]3CS(=O)(=O)C[C@@H]32)cn1 77427434 GHIOSXNSPSBNJT-CVEARBPZSA-N 388.449 0.203 30 50 GCEA N#Cc1ncn(CCNC(=O)[C@@H]2C[C@H](O)CN2C(=O)c2ccc3c(c2)CCC3)n1 1875362348 AVFKCPRPEFGUSF-IRXDYDNUSA-N 394.435 0.030 30 50 GCEA C=CCN1CCC[C@@H]1CNC(=O)c1cc(S(N)(=O)=O)cc(OC)c1OC 601278 RYJXBGGBZJGVQF-GFCCVEGCSA-N 383.470 0.731 30 50 GCEA in-man COc1cc(C#N)ccc1OC[C@H]1CCCN(C(=O)CN2CCNC(=O)C2)C1 2100537326 MUNUQMPIHGNOSD-INIZCTEOSA-N 386.452 0.616 30 50 GCEA C=C1[C@@H]2CC(=O)O[C@@H]3C[C@H]4C(C)=CC(=O)[C@@H](O)[C@]4(C)[C@@H]4[C@]23CO[C@@]4(O)[C@@H]1O 4097776 WBBVXGHSWZIJST-RLQYZCPESA-N 376.405 0.086 30 50 GCEA biogenic,in-vitro N#C[C@@H]1C(=O)Nc2nc(N3CCCC3)[nH]c(=O)c2[C@]12C(=O)Nc1ccccc12 226075768 SEJIZLSVEWPOJH-NSPYISDASA-N 376.376 0.700 30 50 GCEA C#CCCC1(CCNC(=O)c2cnc3c(c2CC)c(=O)n(C)c(=O)n3C)N=N1 2325893732 XPHCTDUPFWYCCQ-UHFFFAOYSA-N 382.424 0.890 30 50 GCEA C=CCO[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)O[C@H](COC(C)=O)[C@H]1OC(C)=O 38289325 OIMJIPHVXXKVLL-NQNKBUKLSA-N 388.369 0.272 30 50 GCEA CS(=O)(=O)N1CCc2c(ncn(CCCOc3ccc(C#N)cc3)c2=O)C1 328606642 SGVAIXTWDBNEEM-UHFFFAOYSA-N 388.449 0.902 30 50 GCEA Cn1ccnc1CN1C[C@H]2CN(Cc3cc(C#CCO)cs3)C[C@@]2(CO)C1 1772700785 DXFGNWUUBZQTNI-XLIONFOSSA-N 386.521 0.752 30 50 GCEA COc1nccc(N2CC[C@]3(O)CCN(S(=O)(=O)N(C)C)C[C@@H]3C2)c1C#N 247982833 YGTGMEDARFANQW-GUYCJALGSA-N 395.485 0.031 30 50 GCEA C=CCC(=O)N1C[C@@H]2C[C@H](C1)CN2C(=O)Cn1c(=O)nc(O)c2ccccc21 2325878336 LMUMLLNGZBKLSS-KGLIPLIRSA-N 382.420 0.738 30 50 GCEA C=CC[C@]1(C(=O)N2CCNS(=O)(=O)CC2)CCN(C(=O)OC(C)(C)C)C1 1875299762 VGVFNSAWNBSPJX-KRWDZBQOSA-N 387.502 0.951 30 50 GCEA CS(=O)(=O)N1CCC[C@H]1C(=O)N1CCN(c2ccccc2C#N)C(=O)C1 82121613 MZLVQEWSACXWKP-HNNXBMFYSA-N 376.438 0.157 30 50 GCEA COC(=O)c1ccc([C@@H]2[C@H](C(N)=O)C(=O)N[C@@](O)(c3ccccc3)[C@H]2C#N)cc1 244724644 MXXNDZIWKIIAEC-ZGPJWRFFSA-N 393.399 0.773 30 50 GCEA COC(=O)c1cn([C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2OS(C)(=O)=O)nn1 1875340164 OOWWSMXGYXFUBN-GHMZBOCLSA-N 390.418 0.201 30 50 GCEA CC(C)CN1CCN(S(=O)(=O)c2ccccc2C#N)[C@H]2CS(=O)(=O)C[C@H]21 72438522 GCUZCPVGTQDHBI-CVEARBPZSA-N 397.522 0.686 30 50 GCEA C=CCOCCCC(=O)N1CCOC[C@@H]1CNC(=O)c1nn(CC)nc1C 1775992041 OEZDKISXXCIJAX-HNNXBMFYSA-N 379.461 0.546 30 50 GCEA C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H]1C[C@@H](O)[C@]2(O)C(=O)CO 71770367 SQPRYYSTJMNHSK-IOENSQTLSA-N 378.465 0.752 30 50 GCEA CS(=O)(=O)N1CCO[C@H](Cn2ccnc2-c2cc(C#CCO)cs2)C1 77438848 ICEPHNMJFPQXFJ-CQSZACIVSA-N 381.479 0.616 30 50 GCEA C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@H]1C[C@@H](O)[C@]2(O)C(=O)CO 257358294 SQPRYYSTJMNHSK-RCGJQGOCSA-N 378.465 0.752 30 50 GCEA C=CCN1C[C@@H](C(=O)N2CCCN(S(=O)(=O)N3CCCCC3)CC2)CC1=O 952961128 MREBHOXJIPPARZ-INIZCTEOSA-N 398.529 0.286 30 50 GCEA O=S1(=O)CCO[C@H](C/N=C(/O)[C@H](c2cccc(F)c2)N2CCOCC2)C1 329067270 LVUHEEYVHLIEIP-CVEARBPZSA-N 386.445 0.969 30 50 GCEA N#Cc1nc2c3nc(C#N)c(C#N)nc3c3nc(C#N)c(C#N)nc3c2nc1C#N 86032112 DKHNGUNXLDCATP-UHFFFAOYSA-N 384.282 0.746 30 50 GCEA COC(=O)c1ccc([C@H]2[C@@H](C#N)[C@@](O)(c3ccccc3)NC(=O)[C@H]2C(N)=O)cc1 244724643 MXXNDZIWKIIAEC-WOYCLPQFSA-N 393.399 0.773 30 50 GCEA C=CCn1cc(CN2CCN(C(=O)C3CC3)[C@@H]3CS(=O)(=O)C[C@@H]32)c(C)n1 72431764 UKASWLHJACPPBC-DLBZAZTESA-N 378.498 0.597 30 50 GCEA C=CCN1C(=O)NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCOC[C@H]32)C1=O 409414573 XINFQWFAJGSRAP-KSSFIOAISA-N 386.364 0.607 30 50 GCEA COCCN1C[C@H](CNC(=O)N2CCN(c3ccccc3C#N)CC2)CC1=O 426596449 HFILZFCDTNXOIY-INIZCTEOSA-N 385.468 0.885 30 50 GCEA