smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features N#Cc1ccc(O[C@@H]2COCC[C@H]2NC(=O)c2cc3ncccn3n2)cc1 220693411 WWRRVEAVXVVYOP-NVXWUHKLSA-N 363.377 1.567 30 50 FDEA N#Cc1nc[nH]c1NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 1940196271 XCLJEWZARRDJSG-CYBMUJFWSA-N 363.374 1.212 30 50 FDEA N/C(=N\OC(=O)CCCN1C(=O)c2ccccc2C1=O)c1ccncc1 5059682 PLJCPJWTRPCJTO-UHFFFAOYSA-N 352.350 1.322 30 50 FDEA Cn1ccnc1CN1C(=O)C[C@H]2[C@@H]1CCN2C(=O)c1ccc(C#N)cc1F 1857683885 PUXXHNJBJBJAFH-HOTGVXAUSA-N 367.384 1.446 30 50 FDEA Cn1cc(C(=N)O)c([C@@H]2CCCN(S(=O)(=O)c3ccccc3C#N)C2)n1 328603855 HHAXXPVIVLOGMR-CYBMUJFWSA-N 373.438 1.743 30 50 FDEA NC1=C(c2nc(-c3ccccc3)cs2)C(=O)CN1CCN1CCOCC1 9484370 ZDJPHDOALSRCBW-UHFFFAOYSA-N 370.478 1.654 30 50 FDEA Cc1cc(NC(=O)N2CC[C@@H](CS(C)(=O)=O)C2)c(C#N)cc1N(C)C 417156349 MFYHHGMSIMARIY-CYBMUJFWSA-N 364.471 1.831 30 50 FDEA N#Cc1ccccc1NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 5866878 YKUQHPTWZOIMDT-UHFFFAOYSA-N 371.418 1.831 30 50 FDEA C=CCCC[C@@H]1NC(=O)[C@H](Cc2cncc(Br)c2)NC1=O 2325776902 MMLHTQZXUDZJAO-STQMWFEESA-N 352.232 1.726 30 50 FDEA Cn1ccnc1[C@H](O)[C@H]1CCCN(c2cc(N)c([N+](=O)[O-])c(C#N)c2)C1 286267815 QJZJFUOJQJQKQB-MEDUHNTESA-N 356.386 1.732 30 50 FDEA N#CC1(C(=O)N2C[C@@H]3CC[C@H](C2)N(Cc2ccccn2)C3=O)CCOCC1 91987598 HAVVXDCTYHGWOI-DOTOQJQBSA-N 368.437 1.351 30 50 FDEA COC(=O)C1CCN(C(=O)NC2CCN(c3ccc(C#N)cn3)CC2)CC1 170627069 ZOWQUFFAHKXWNT-UHFFFAOYSA-N 371.441 1.517 30 50 FDEA CCOC1(OCC)N=C(N)[C@]2(C#N)[C@H](c3ccc(OC)c(OC)c3)[C@]12C#N 169705281 KNEKXRYDDQMOLY-SZMVWBNQSA-N 370.409 1.919 30 50 FDEA O=C1c2ccccc2CCN1CC/N=C(/O)N1C[C@@H]2[C@H]3CC[C@@H](O3)[C@H]2C1 329803772 LOWBGJWUNMDVQZ-WNRNVDISSA-N 355.438 1.708 30 50 FDEA N#Cc1c(F)cccc1-n1ccc(=NC(=O)NC[C@H](O)C2CCCC2)[nH]1 2325730660 YIWNGKZGBJLJDZ-INIZCTEOSA-N 357.389 1.978 30 50 FDEA C=CCn1c(N/N=C/c2ccc(OC)cc2)nc2c1c(=O)n(C)c(=O)n2C 4812852 WKJSUOIUHPVIFE-YBFXNURJSA-N 368.397 1.074 30 50 FDEA CCN(Cc1nnc(C)o1)[C@@H]1CN(Cc2cc(C#N)ccc2F)C[C@H]1O 328626898 FPBSKKPVISWFSG-IAGOWNOFSA-N 359.405 1.456 30 50 FDEA Cc1c(F)cccc1NC(=O)CN1CCN(c2nccnc2C#N)CC1 65386052 DIKKDNFVABSBQN-UHFFFAOYSA-N 354.389 1.557 30 50 FDEA C=C(C)CN1CCC(NC(=O)N2CCC[C@@H](S(C)(=O)=O)CC2)CC1 332259654 BTZZGVFRPDOAPM-MRXNPFEDSA-N 357.520 1.636 30 50 FDEA CCn1cc(CN2CCC3(CC2)CN(CCN(C)C)C(=O)O3)cc1C#N 72430622 YRCJXASJQUSGCX-UHFFFAOYSA-N 359.474 1.728 30 50 FDEA C=CCOc1cccc(C(=O)N2CC[C@H](N3CCC(O)CC3)[C@@H](O)C2)c1 212871195 BRFTTZCZIUULSY-OALUTQOASA-N 360.454 1.284 30 50 FDEA Cc1nc2n(c1C(=O)N(C)C)CCN(C(=O)Nc1ccc(C#N)cc1F)C2 97797367 WLBOZUYNLJUCLX-UHFFFAOYSA-N 370.388 1.952 30 50 FDEA CC(=O)N1CCC[C@H](/C(O)=N/C2CC(N(CC(=O)O)CC3CC3)C2)C1 328653627 WZOBZIGIZWSKHV-FHERZECASA-N 351.447 1.529 30 50 FDEA N#Cc1ncn(C2CCN([C@H]3CCN(c4ccccc4F)C3=O)CC2)n1 373405285 NTMLKIBWOZFKKS-INIZCTEOSA-N 354.389 1.731 30 50 FDEA O=C1C[C@@H](/N=C(/O)c2ccnc(C3CC3)c2)CN1CCN1CCOCC1 329681792 YKXYTDHZMRHBCR-MRXNPFEDSA-N 358.442 1.197 30 50 FDEA N#Cc1nccnc1N1C[C@H]2COC[C@@H](C1)CN2Cc1ccc(F)cc1 1772704597 CRYDHSZLITXSDV-WBVHZDCISA-N 353.401 1.825 30 50 FDEA O=C(C[n+]1cc(O)on1)N1CCC[C@H](CCc2c(F)cccc2F)C1 11879707 CRGOYQXDYNQTIW-GFCCVEGCSA-O 352.361 1.817 30 50 FDEA CN1CC2(CCN(S(=O)(=O)c3cc(F)cc(C#N)c3)CC2)OC1=O 2325818052 VTDOIOGBPCGUHQ-UHFFFAOYSA-N 353.375 1.303 30 50 FDEA CC(NC[C@@H](NC(=O)OC(C)(C)C)C(=O)O)=C1C(=O)CC(C)(C)CC1=O 100229989 OOPHPIROXHIGQH-LLVKDONJSA-N 368.430 1.786 30 50 FDEA CC(NC[C@H](NC(=O)OC(C)(C)C)C(=O)O)=C1C(=O)CC(C)(C)CC1=O 100226301 OOPHPIROXHIGQH-NSHDSACASA-N 368.430 1.786 30 50 FDEA Cc1cc(C)c(C#N)c(N2CCN(CC(C)(C)N3CCOCC3)CC2)n1 65418748 MVPZIRZJKBQLQX-UHFFFAOYSA-N 357.502 1.803 30 50 FDEA CNC(=O)[C@H]1CN(c2ncc(Cl)c(C)c2C#N)C[C@@H]1c1cnn(C)c1 284859700 RAOIJVPVAIGTBI-KGLIPLIRSA-N 358.833 1.615 30 50 FDEA C=CCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)c1ccc2c(c1)OCO2)C(=O)O 262977638 UBEQUMWQZCUKMO-KGLIPLIRSA-N 374.393 1.556 30 50 FDEA Nc1cc(O)nc(CCNC(=O)CC2=C(c3ccccc3)CCC2=O)n1 223399010 FSZABXMIPVNGIK-UHFFFAOYSA-N 352.394 1.630 30 50 FDEA CN(C)C(=O)N1CCCn2nc(CNC(=O)c3cccc(C#N)c3)cc2C1 82119979 XXCXWVIBTCZHCD-UHFFFAOYSA-N 366.425 1.572 30 50 FDEA CC(C)CCNC(O)=C1C=CC(=NC(=O)N[C@H]2CCS(=O)(=O)C2)C=C1 334158631 YGDPRDDBFNDGRM-HNNXBMFYSA-N 367.471 1.855 30 50 FDEA Cn1cc(CN2CCC(c3nnc(Cn4ccnc4)n3C)CC2)cc1C#N 92022711 UBXLYNKKLCJWFB-UHFFFAOYSA-N 364.457 1.650 30 50 FDEA C[C@H](C#N)CN(C)C(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccn1 434536410 GJQKYVHFDZSDQU-GFCCVEGCSA-N 351.432 1.489 30 50 FDEA COC(=O)c1ccc(OC)c(CSc2nc(=O)n3ncc(C#N)c3[nH]2)c1 2325863380 HPYQLCMSHGZQBG-UHFFFAOYSA-N 371.378 1.377 30 50 FDEA CCc1nnc(N2CCC(n3cnc(C(N)=O)c3N)CC2)c(C#N)c1CC 225813796 PKUADAZXEOBTTG-UHFFFAOYSA-N 368.445 1.192 30 50 FDEA C[C@H]1CN(c2nccnc2C#N)CCN1C(=O)c1ccc(N(C)C)cc1 155532793 MZYHWEUBLJCTNJ-AWEZNQCLSA-N 350.426 1.765 30 50 FDEA CS(=O)(=O)NCc1cc2n(n1)CCCN(Cc1cccc(C#N)c1)C2 82109579 BRCLPCYXDSCULU-UHFFFAOYSA-N 359.455 1.210 30 50 FDEA COc1ccc(S(=O)(=O)N/N=C\c2cccc(OC)c2O)c(OC)c1 32577080 QGDMUYIMZKFAMA-YVLHZVERSA-N 366.395 1.730 30 50 FDEA C[C@@H]1C=C[C@@H](C)[C@@](C)(COS(C)(=O)=O)[C@@]1(C)COS(C)(=O)=O 101138293 BUZPJGURRBPVME-SYQHCUMBSA-N 354.490 1.793 30 50 FDEA N#C[C@@H]1CNCC12CC(C(=O)N(Cc1ccc(C(N)=O)cc1F)C1CC1)C2 1875315077 HFGCLAVGKOSLLD-RDYUPDBUSA-N 370.428 1.555 30 50 FDEA CCN1CCO[C@@H](CNc2nnc(C)c(C)c2C#N)[C@@H]1c1nccn1C 888077173 QMDZKBPVCSQUTO-JKSUJKDBSA-N 355.446 1.573 30 50 FDEA C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3[C@@H](OC(C)=O)C[C@H](O)[C@@]3(C)[C@@H](OC(C)=O)[C@H]12 5722322 JXEGMONJOSAULB-IZZBGLMFSA-N 366.410 1.375 30 50 FDEA biogenic,in-vitro C#Cc1ccc([C@H]2N[C@@](CC)(C(=O)OC)[C@H]3C(=O)N(CC)C(=O)[C@@H]23)cc1 65460363 IWWJPJYDCCSWES-AXHMDWHKSA-N 354.406 1.255 30 50 FDEA Cc1cc(-c2ccc(C(=O)NCCNS(C)(=O)=O)cc2)nc(C)c1C#N 584897940 IAWYOIUFKDBRGD-UHFFFAOYSA-N 372.450 1.516 30 50 FDEA O=C(C#CC1CC1)NCc1c[nH]nc1[C@H]1CCN(c2ncc(F)cn2)C1 952890368 ZEUHNRQUZVPZGB-ZDUSSCGKSA-N 354.389 1.362 30 50 FDEA C#CCn1c(=O)c(CN[C@@H]2CN3CCC2CC3)cc2ccc(OC)cc21 23362217 MPNZGQCCEUKJRA-LJQANCHMSA-N 351.450 1.827 30 50 FDEA C[C@H]1CN(c2ccccc2C#N)C(=O)CN1CC(C)(C)CN1CCOCC1 82155953 ACJWFJDAIORYSJ-KRWDZBQOSA-N 370.497 1.954 30 50 FDEA COC(=O)c1cc(C)c(CSc2nc(=O)n3ncc(C#N)c3[nH]2)cn1 2325863355 GIBNQVGFGZOMSP-UHFFFAOYSA-N 356.367 1.072 30 50 FDEA C=CCn1c(SCC(=O)Nc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C 797351 KWCARZHMNYBPOZ-UHFFFAOYSA-N 371.422 1.340 30 50 FDEA C=C(C)CNC(=O)C[C@H]1COc2ccc(C(=O)N3CCOCC3)cc2N1C 67691911 MEVREFTVBINDMK-INIZCTEOSA-N 373.453 1.439 30 50 FDEA NC1=C(c2nc(-c3ccccc3)cs2)C(=O)CN1CC(=O)N1CCCC1 218513870 RRDNAIOVIXCOFP-UHFFFAOYSA-N 368.462 1.945 30 50 FDEA O=C(N=C1C=CC(=C(O)NC2CCCC2)C=C1)N[C@@H]1CCS(=O)(=O)C1 334158288 DJTXUFACIGQCPP-OAHLLOKOSA-N 365.455 1.752 30 50 FDEA C=CCNC(=O)COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1 16527385 DRERNAKIIVIOFH-UHFFFAOYSA-N 352.456 1.788 30 50 FDEA N#CCc1cccc(C(=O)N2CCC(C[C@H]3OCC[C@H]3C(N)=O)CC2)c1 952886843 UCNSMVSLKKSLAD-QZTJIDSGSA-N 355.438 1.885 30 50 FDEA CN(C1CCCCC1)S(=O)(=O)N1CC[C@@H](Oc2ccc(C#N)cn2)C1 330219192 PHTUICINEQDMAV-MRXNPFEDSA-N 364.471 1.916 30 50 FDEA CC(C)(C)/N=C(/O)N1CCC(NC(=O)CCOC2CCOCC2)CC1 330619889 IUNQVHUONHPJRS-UHFFFAOYSA-N 355.479 1.865 30 50 FDEA C=CCn1c(-c2cccs2)cn2cc(C(=O)N3CC[C@H](O)C3)nc2c1=O 72426605 HMWZACXPHXRNKK-LBPRGKRZSA-N 370.434 1.617 30 50 FDEA N#Cc1cccnc1N1CCCN([C@@H](C(N)=O)c2ccc(F)cc2)CC1 363077554 UAQPJEJVRXDUFV-QGZVFWFLSA-N 353.401 1.831 30 50 FDEA C=CCN1CCC(NS(=O)(=O)c2ccc(C(=O)O)cc2Cl)CC1 185009832 WZNTYWGOQHMSBW-UHFFFAOYSA-N 358.847 1.967 30 50 FDEA N#Cc1cccnc1N1CC(N2CCO[C@H](c3nc(C4CC4)no3)C2)C1 952848918 BDYZLILTNKZSFR-HNNXBMFYSA-N 352.398 1.476 30 50 FDEA C#CCNC(=O)CN1CCN(c2c(Cl)cc([N+](=O)[O-])cc2Cl)CC1 408514128 SNDQEJYKEMOXFE-UHFFFAOYSA-N 371.224 1.773 30 50 FDEA C=CCNCc1ccc(OC[C@H](O)CN2CCC(O)CC2)c(OC)c1 14968426 DSYIABUOZLLSES-QGZVFWFLSA-N 350.459 1.167 30 50 FDEA CCN(Cc1nnc(C)o1)[C@@H]1CN(Cc2ccc(F)c(C#N)c2)C[C@H]1O 328634367 MRKCRWMOURZNCZ-IAGOWNOFSA-N 359.405 1.456 30 50 FDEA CN(/C(O)=N/Cc1noc(-c2ccccc2)n1)[C@H]1CCS(=O)(=O)C1 328894555 UXPGYAZTJVJJLW-LBPRGKRZSA-N 350.400 1.270 30 50 FDEA C/C(C[C@@]1(O)C(=O)Nc2ccccc21)=N\NS(=O)(=O)c1ccc(C)cc1 22339898 FAYKYVNUBAROKX-ACRNLXFHSA-N 373.434 1.879 30 50 FDEA CC(C)Oc1cncc(/C(O)=N/C[C@@H]2CCC[C@H]2NS(C)(=O)=O)c1 331144282 YKZSNMHEAIFYFQ-SWLSCSKDSA-N 355.460 1.891 30 50 FDEA C=CCN1C[C@@H](C(=O)N2CCc3[nH]c(-c4ccccc4)nc3C2)CC1=O 95526273 PFBSYDDLMCXSOU-HNNXBMFYSA-N 350.422 1.996 30 50 FDEA COCc1ccc(NC(=O)N2CCC[C@@](O)(CC(=O)N(C)C)C2)cc1C#N 888100398 IKUROMQSLLRXLC-LJQANCHMSA-N 374.441 1.542 30 50 FDEA COCCN1C(=O)C[C@@H](CNCc2cc(C#N)cs2)[C@@H]1c1cnn(C)c1 328636582 VOLLXKWOTSRCMR-KBXCAEBGSA-N 373.482 1.679 30 50 FDEA N#Cc1ccc(O[C@@H]2COCC[C@H]2NC(=O)CCCn2cccn2)cc1 219592270 PNTCTCIKAYZUJQ-QZTJIDSGSA-N 354.410 1.888 30 50 FDEA CCOc1ccc([C@@H]2[C@@]3(C#N)C(N)=NC4(OCCO4)[C@@]23C#N)cc1OC 15023653 YMUZGCMAYSHVAT-PVAVHDDUSA-N 354.366 1.282 30 50 FDEA CCn1ccc(C(=O)N2CC(=O)N(c3ccccc3C#N)C[C@@H]2C)cc1=O 82134973 PRPMLNBDKOACKJ-AWEZNQCLSA-N 364.405 1.617 30 50 FDEA CN1CCN(C(=O)C(=NNc2cc(Cl)ccc2Cl)C(N)=S)CC1 254812981 KDVJUOYFIZDCKW-UHFFFAOYSA-N 374.297 1.821 30 50 FDEA C[C@@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@]2(C)[C@]1(O)C(=O)CO 253495927 WNYLPFCKNQAAMB-XNTYGABSSA-N 374.477 1.804 30 50 FDEA CC(=O)C1=C(C)OC(N)=C(C(=O)OC(C)C)[C@]12C(=O)Nc1ccccc12 803954 FAIVZCRUPGPMRK-LJQANCHMSA-N 356.378 1.892 30 50 FDEA Cc1nc(NC(=O)N2CCN(c3nccnc3C#N)CC2)nn1C(C)C 23339569 YCHXCMWGZAMDJL-UHFFFAOYSA-N 355.406 1.183 30 50 FDEA Cc1c(C(=O)N2C[C@H](CO)[C@H](CN3CCCCC3)C2)cnc(O)c1C#N 91695724 QXFNRGRZSCUCKS-HUUCEWRRSA-N 358.442 1.134 30 50 FDEA CCN1CC[C@]2(CCC1=O)CN(C(=O)c1ccc(C#N)nc1)CCN2C 91445200 ASQDFUXYKILVPF-LJQANCHMSA-N 355.442 1.112 30 50 FDEA N#Cc1ccc(S(=O)(=O)NCCN2CCCC[C@@H]2CO)c(Cl)c1 670472122 HDSVABUMADGPPR-CYBMUJFWSA-N 357.863 1.337 30 50 FDEA Cc1nccc(N[C@@H]2COCC[C@@H]2NC(=O)c2cccc(C#N)c2C)n1 952887414 FAHQSAMFGTVIIN-DLBZAZTESA-N 351.410 1.965 30 50 FDEA O=C1Nc2ccccc2/C1=C1/Nc2ccccc2/C1=N/OCC[C@@H](O)CO 1569989238 RKUMZEVCWKZXFV-FPONXYDISA-N 365.389 1.940 30 50 FDEA C=CCN(C)C(=O)[C@@H]1[C@@H]2C=C[C@@]3(CN(Cc4cccc(OC)c4)C(=O)[C@H]13)O2 77407346 GQQXTDSQKWLJMM-NYUBLWNDSA-N 368.433 1.622 30 50 FDEA C#C[C@@H](NS(=O)(=O)c1cc(C(=O)OC)ccc1Cl)[C@H]1CCOC1 170616421 RSGVUQSKXWEOJI-WCQYABFASA-N 357.815 1.443 30 50 FDEA C/C(=N\NS(=O)(=O)c1ccc(C)cc1C)c1c(O)cc(C)oc1=O 17072690 QRLVMLJDKIBPJQ-SFQUDFHCSA-N 350.396 1.973 30 50 FDEA Cc1cc(C)c(C#N)c(N2C[C@H](CO)[C@H](CN3C[C@H](C)O[C@H](C)C3)C2)n1 91829601 LJNYPAXQBYDGLE-XMTFNYHQSA-N 358.486 1.724 30 50 FDEA C=CCn1c(=O)c2c(nc(-n3nc(C)c(C)c3C)n2CC(=C)C)n(C)c1=O 12518319 MYYWEGOCPQIPSN-UHFFFAOYSA-N 368.441 1.770 30 50 FDEA CN(C/C(O)=N/c1ncn[nH]1)S(=O)(=O)c1ccc(Br)cc1 18227687 YTZIJKUXJAWYIA-UHFFFAOYSA-N 374.220 1.476 30 50 FDEA C=CCN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1cc(C)c(C)cc1OC 19821082 LQCWUEKLASCJBC-BBRMVZONSA-N 373.496 1.027 30 50 FDEA C=CCNC(=O)[C@H]1CCCN(c2cccc3c2C(=O)N(C2CC2)C3=O)C1 12135005 RKAUYJWJXFVJKN-ZDUSSCGKSA-N 353.422 1.964 30 50 FDEA Cc1cc(N2CC[C@H](N3CCOCC3)[C@H](CCC(=O)O)C2)nc(C)c1C#N 91619962 ISGOHWRRJFBCGW-AEFFLSMTSA-N 372.469 1.962 30 50 FDEA N#Cc1c(NC(=O)Cn2nc3cnccn3c2=O)sc2c1CCCCC2 181687876 YRZIBAZNUOCJFF-UHFFFAOYSA-N 368.422 1.732 30 50 FDEA Cc1cccc(S(=O)(=O)N2CCC(n3ncc4c3CNC4)CC2)c1C#N 333578303 NLZSHHNHNNHNEV-UHFFFAOYSA-N 371.466 1.692 30 50 FDEA C#C[C@H](C(=O)N1CCC(c2nccc(N3CCOCC3)n2)CC1)C(C)C 2325811415 XZLCMXKTCZNPNE-KRWDZBQOSA-N 356.470 1.925 30 50 FDEA N#Cc1nc2ccccc2n1CC(=O)NCc1ccc2c(c1)NC(=O)CO2 8782698 DGIAFOUPBMBEFI-UHFFFAOYSA-N 361.361 1.555 30 50 FDEA N#Cc1ccc(C[C@H](NS(=O)(=O)c2ccc(F)cc2F)C(=O)O)cc1 2576528 GXDWJUSBRBKYOO-AWEZNQCLSA-N 366.345 1.811 30 50 FDEA Cc1c([C@H]2[C@H](CNc3ccc(Cl)c(C#N)n3)CC(=O)N2C)cnn1C 328613955 USTCNCRNDRIMNW-APPDUMDISA-N 358.833 2.280 30 50 FDEA C=CCN1C[C@H](C(=O)N2CCc3c(nc(C)nc3N3CCCC3)C2)CC1=O 71757048 ZSQVENCEXINLJX-OAHLLOKOSA-N 369.469 1.304 30 50 FDEA CCc1nccn1CC(=O)N[C@@H]1CCOC[C@H]1Oc1ccc(C#N)cc1 220455571 VIHOUEBJOXVQGV-IAGOWNOFSA-N 354.410 1.670 30 50 FDEA C=CC[C@]1(CO)CCCN(S(=O)(=O)c2ccc(C(=O)NC)cc2)C1 91665148 IONJYHLKGFDTSC-KRWDZBQOSA-N 352.456 1.386 30 50 FDEA NC(=S)NN=Cc1c(Sc2ccccn2)nc2ccccn2c1=O 254404972 VBLABYCJSNGFRV-UHFFFAOYSA-N 356.436 1.408 30 50 FDEA C=CCN1C[C@H]2CN(C(=O)COc3cccc(C)c3C)C[C@@]2(C(=O)O)C1 1565509126 ZHAUNIXWXLPKED-JXFKEZNVSA-N 358.438 1.713 30 50 FDEA C=CCn1c(=O)c2c(nc(-n3nc(C)c(C)c3C)n2CCC)n(C)c1=O 12518091 ZOOCBLQKFYRGFO-UHFFFAOYSA-N 356.430 1.604 30 50 FDEA N#Cc1cnn(-c2ccc(C(=O)O[C@H]3CCN(C4CC4)C3=O)cc2)c1N 1319074403 YIFVHAUATFOOES-HNNXBMFYSA-N 351.366 1.246 30 50 FDEA COC(=O)c1cc(NN=C2C(=O)CC(C)(C)CC2=O)cc(C(=O)OC)c1 1188082 OVNUSKQJIMEJHN-UHFFFAOYSA-N 360.366 1.986 30 50 FDEA Cc1ccc(O[C@H]2COCC[C@H]2NS(=O)(=O)c2ccc(C#N)cc2)cn1 219620033 GGYPLIFVFRFSTJ-MSOLQXFVSA-N 373.434 1.777 30 50 FDEA C#CCCC1(CCNC(=O)[C@H]2CC(=O)N(C[C@H]3CCCN3CC)C2)N=N1 2325891218 YTAJHUBEQRDBGH-JKSUJKDBSA-N 359.474 1.401 30 50 FDEA C=CC(=O)N1CCC(C(=O)N2CC[C@@H](Nc3cccc(C#N)c3)C2)CC1 1875366047 BDWBAKVMCUPYBW-GOSISDBHSA-N 352.438 1.996 30 50 FDEA Cc1nn(C)c(-n2cncn2)c1C(=O)Nc1nc2cc(C#N)ccc2n1C 2325863108 WBFREZKUJWRVIJ-UHFFFAOYSA-N 361.369 1.320 30 50 FDEA C[C@H](OC(=O)[C@H]1CS[C@]2(C)CCC(=O)N12)C(=O)Nc1ccc(C#N)cc1 248288534 HYVPZVGNJARTQT-UCMVZMLTSA-N 373.434 1.882 30 50 FDEA CS(=O)(=O)NC[C@@H]1CCC[C@H]1/N=C(/O)c1cccc(-n2ccnc2)c1 328589420 BLNXAVPAERMHCO-GOEBONIOSA-N 362.455 1.895 30 50 FDEA CCN(CC)C(=O)NC[C@@H]1CCN(C(=O)c2ccccc2C#N)C[C@H]1O 72463827 BAGWUQCSRORTSG-DOTOQJQBSA-N 358.442 1.433 30 50 FDEA Cc1nn(C)c2[nH]c(=N[C@@H](C)[C@@H]3CCN(C(=O)C4CC4)C3)c(C#N)cc12 1875336533 AFVBTZRYFHQGLQ-SMDDNHRTSA-N 352.442 1.629 30 50 FDEA C#CCCC1(CCC(=O)Nc2ncn(CC(=O)N3CCCCCC3)n2)N=N1 2325885233 YKJFWPWNJCMSNE-UHFFFAOYSA-N 371.445 1.975 30 50 FDEA Cn1cc([C@@H]2CS(=O)(=O)CCN2/C(O)=N/[C@@H]2C[C@H]2c2ccccc2)cn1 328632754 SCQMFKQMXMLVIU-BBWFWOEESA-N 374.466 1.662 30 50 FDEA C=CCNC(=O)[C@@H](C)N1CCC[C@@H](CN2CCN(c3ccccn3)CC2)C1 229741273 WYDOSBQXRBASQB-MOPGFXCFSA-N 371.529 1.606 30 50 FDEA Cc1c(Br)cc(C#N)c(=O)n1CC(=O)N1C[C@H](C)O[C@H](C)C1 185928263 TULVJQQMFOBCSB-AOOOYVTPSA-N 368.231 1.427 30 50 FDEA COCCCS(=O)(=O)N1CCN(c2ncc(C#N)cc2Cl)CC1 154880144 UIZPNGXFNOGAIE-UHFFFAOYSA-N 358.851 1.095 30 50 FDEA C=CCN(C(=O)COc1ccc(C(=O)CC)cc1)[C@@H]1CCS(=O)(=O)C1 55403931 VPMLCEWSCCMVIC-OAHLLOKOSA-N 365.451 1.860 30 50 FDEA COc1ccc(NC(=O)NC[C@@H]2CCCN(S(C)(=O)=O)C2)cc1C#N 95501604 IIQRBVREKBZHAN-LBPRGKRZSA-N 366.443 1.360 30 50 FDEA CC(C)(O)C#Cc1cccc(C(=O)N2CCC[C@H]2C(=O)N2CCOCC2)c1 1506422840 AGTBFDRFTGYVEQ-SFHVURJKSA-N 370.449 1.272 30 50 FDEA C=CCc1cc(CN2C[C@@H](O)[C@H](CS(=O)(=O)N(C)C)C2)ccc1OC 1529104029 KFTYUWRRSYSSFJ-DLBZAZTESA-N 368.499 1.108 30 50 FDEA Cn1ccnc(N2CCC[C@@H](NCc3cnc4ccc(C#N)cn34)C2)c1=O 328629214 HYUPJXBAKJIIKQ-OAHLLOKOSA-N 363.425 1.058 30 50 FDEA C=CCNC(=O)c1cccc(S(=O)(=O)N[C@H]2CC[C@H](CO)CC2)c1 152236136 FIHVZHFXYBBZQW-OTVXOJSOSA-N 352.456 1.432 30 50 FDEA C=CCOc1ccc(COS(C)(=O)=O)c(COS(C)(=O)=O)c1 263625408 ZQGQWNGZJKWCTR-UHFFFAOYSA-N 350.414 1.204 30 50 FDEA NC1=NN(c2ccccc2)C(=O)/C1=N\Nc1ccc(C(=O)O)cc1[N+](=O)[O-] 6142588 WCUVUDBYHWMKJK-UYRXBGFRSA-N 368.309 1.380 30 50 FDEA C#CCOc1ccccc1CN(CC1CN(S(C)(=O)=O)C1)C(=O)C=C 1875307479 ZXUZQPVINLXMTH-UHFFFAOYSA-N 362.451 1.105 30 50 FDEA COc1cc(/C=C2\S/C(=N/C(C)=O)NC2=O)cc2sc(=O)oc12 4018755 IISZYDSIXZQGMV-YHYXMXQVSA-N 350.377 1.970 30 50 FDEA biogenic C#CCCC1(CCC(=O)Nc2cccc(CN3CCNC(=O)C3)c2)N=N1 952879883 HMFAYKPBZJMHKS-UHFFFAOYSA-N 353.426 1.913 30 50 FDEA C#CCCC1(CCC(=O)N=c2cc(C(=O)N3CCCCC3)n(C)[nH]2)N=N1 1875387736 VEYRMEJCYFFFCD-UHFFFAOYSA-N 356.430 1.762 30 50 FDEA CC(C)(O)C#Cc1ccc(C(=O)N2C[C@H](O)[C@H](Cc3ccncc3)C2)o1 1704329295 PLMWYQIVXXOUIQ-WBVHZDCISA-N 354.406 1.473 30 50 FDEA COc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C/C[C@H](C)OC2=O 100091176 NEQZWEXWOFPKOT-ULSULSEOSA-N 362.378 1.600 30 50 FDEA in-vitro COc1cccc(/C=N/NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1O 17072856 SSWIBJMSLSALTF-OQLLNIDSSA-N 351.340 1.621 30 50 FDEA O=C(N=C1C=CC(=C(O)Nc2cccnc2)C=C1)N[C@@H]1CCS(=O)(=O)C1 334158388 LHBBAWZPWWSZPA-OAHLLOKOSA-N 374.422 1.727 30 50 FDEA C[C@@H]1COC[C@@](CO)(CNc2nccc(CC#N)n2)N1Cc1ccccc1 1875392919 ZYPJVGBTQHLTTA-UZLBHIALSA-N 367.453 1.607 30 50 FDEA CCn1cc([C@H]2OCC[C@@H]2NS(=O)(=O)c2ccc(F)c(C#N)c2)cn1 275224518 CMMWBLVSVKAXMO-JKSUJKDBSA-N 364.402 1.722 30 50 FDEA N#Cc1ccc(S(=O)(=O)NC[C@@H]2CCN(Cc3ccccc3)C2)cn1 192981441 VBJXIBXVIXDRHS-INIZCTEOSA-N 356.451 1.754 30 50 FDEA N#Cc1ccccc1Oc1ccc(C(=O)N2CCS(=O)(=O)CC2)cn1 2325865314 XNNKYJXCRDXWMF-UHFFFAOYSA-N 357.391 1.616 30 50 FDEA C[C@H]1CCc2n[nH]c(C(=O)N3CCN(c4cccc(C#N)c4)C(=O)C3)c2C1 77437915 BRTNWHMHCZPPKH-ZDUSSCGKSA-N 363.421 1.895 30 50 FDEA C[C@@H]1CN(c2nccnc2C#N)CCN1C(=O)c1cnc2n1CCCC2 372154873 BXFULAWAAUSGFQ-CYBMUJFWSA-N 351.414 1.232 30 50 FDEA CN(CCNc1cc([C@H]2CCOC2)ncn1)C(=O)c1cc(C#N)cn1C 299760417 JXFSJFZLUGMPQN-AWEZNQCLSA-N 354.414 1.375 30 50 FDEA CC(C)CC(=O)N1CCC[C@]2(C1)CN(c1nccnc1C#N)CC[C@H]2O 1857685190 QCURSJIKDDJUPF-APWZRJJASA-N 357.458 1.574 30 50 FDEA C#CC12CCC(C(=O)NCCCN3CCS(=O)(=O)CC3)(CC1)CC2 2325792786 LVQVJEVGGBGANQ-UHFFFAOYSA-N 352.500 1.197 30 50 FDEA C=CCN(Cc1cccc(OCC)c1)C(=O)C[C@@H]1C(=O)N(C)C(=O)N1C 55196733 UGDDMBMADBEYHO-MRXNPFEDSA-N 359.426 1.882 30 50 FDEA CN(Cc1nccc(N)n1)[C@@H]1CCCN(C(O)=Nc2cccnc2)CC1 328653073 WSNSHDXMWKANPN-OAHLLOKOSA-N 355.446 1.986 30 50 FDEA Cc1nc2c(c(C(F)(F)F)n1)C[C@H](/C(O)=N/CCn1ncnn1)CC2 328738596 HMANOEGREIDUAF-SECBINFHSA-N 355.324 1.552 30 50 FDEA CSc1nc(NC(=O)C/C=N\OCc2ccc([N+](=O)[O-])cc2)nn1C 12955772 RULUGDMWQDPPFC-NVNXTCNLSA-N 364.387 1.976 30 50 FDEA N#Cc1ccc(C(=O)N2CCc3c(nc(-c4cccnc4)[nH]c3=O)C2)cn1 71707924 UXZPAGIAOKOXCM-UHFFFAOYSA-N 358.361 1.297 30 50 FDEA N#C[C@H]1CCCN(S(=O)(=O)c2ccc(C(=O)NCC(F)F)cc2)C1 91624547 SWRLHEOAOFASKU-LLVKDONJSA-N 357.382 1.606 30 50 FDEA CN1C(=O)C(=Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C(=O)N(C)C1=O 169745848 AWWSBYIWDATYAG-UHFFFAOYSA-N 370.214 1.420 30 50 FDEA in-vitro CC1=C[C@@H]2[C@H](CC=C(CO)[C@H](O)[C@@H]3[C@H](O)[C@@H](C)C[C@@]3(O)C1=O)C2(C)C 1525706059 XKXYJTIBKZGIPR-AGTNHZPUSA-N 350.455 1.205 30 50 FDEA biogenic C=CCOc1cccc(N2CCn3c2nc2c3c(=O)n(C)c(=O)n2C)c1 12422017 XDEPHOXKSQOJCK-UHFFFAOYSA-N 353.382 1.150 30 50 FDEA C#CCCCS(=O)(=O)N1CCC[C@H](S(=O)(=O)NC2CCCC2)C1 225393560 MUSXTMMRXMODBV-HNNXBMFYSA-N 362.517 1.056 30 50 FDEA CCn1cnnc1N=C(O)[C@H]1CCC(=O)N(C2CC2)[C@@H]1c1ccnn1C 329182241 OMJFMOOQDZLBGG-WFASDCNBSA-N 357.418 1.762 30 50 FDEA N#C[C@@H]1N(C(=O)[C@H]2CC(=O)N(CC(F)(F)F)C2)CCC[C@]12CCCCO2 329837738 ILTRJQNZTJRAIB-HEHGZKQESA-N 373.375 1.851 30 50 FDEA CC[C@H](/N=C(/O)c1cc(S(=O)(=O)N2CCCC2)ccc1O)[C@H](C)O 331362006 ZSYQLTRPFCVEQU-FZMZJTMJSA-N 356.444 1.641 30 50 FDEA CCN1CCN(C(=O)[C@H](C)N2CCC(Oc3cccc(C#N)c3)CC2)CC1 171610694 SBSNGSZHJVOFKZ-KRWDZBQOSA-N 370.497 1.954 30 50 FDEA O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1OS(=O)(=O)c1ccccc1[N+](=O)[O-] 247346596 USLBQJSABIJWDJ-RBJBARPLSA-N 364.335 1.022 30 50 FDEA COC[C@H]1CCCN(C(=O)N[C@@H]2CCN(Cc3ccc(C#N)cc3)C2=O)C1 190255473 LFSXTXVLHZFAMJ-ZWKOTPCHSA-N 370.453 1.727 30 50 FDEA N#Cc1ccc(N2CCC(C(=O)NC[C@@H]3CC(C4CC4)=NO3)CC2)nc1 1875299529 OALFBYOBFAAPKZ-INIZCTEOSA-N 353.426 1.841 30 50 FDEA C/C(=N\Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(C)C)c1ccc(O)cc1 4095275 VMGWTJBIZDNFNP-SRZZPIQSSA-N 370.413 1.621 30 50 FDEA CCCN1C[C@H](NC(=O)c2ccc(C#N)nc2)C[C@H]1C(=O)N(CC)CC 96141439 JUYYHGBECDSRIZ-SJORKVTESA-N 357.458 1.404 30 50 FDEA C=CCN1C[C@@H](C(=O)NCc2ccc(C(=O)N3CCCC3)cc2)CC1=O 952860099 DSFWRJIYGIGRAI-KRWDZBQOSA-N 355.438 1.573 30 50 FDEA C#CCN1C(=O)[C@](O)(CC(=O)c2ccc3c(c2)OCCO3)c2ccccc21 793363 TXTYEXPCVRJNQY-NRFANRHFSA-N 363.369 1.898 30 50 FDEA CC(C)(O)C#Cc1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)o1 1170473 DPDRGOWRYKWJSS-UHFFFAOYSA-N 356.378 1.593 30 50 FDEA C[C@@H]1CC[C@@H](C(=O)NS(=O)(=O)c2cc(Br)cc(C#N)c2)O1 126322436 GHDIIHAASSVTKE-PELKAZGASA-N 373.228 1.693 30 50 FDEA Cn1c(CN2CCOCC2)nnc1C1CCN(c2cccc(C#N)n2)CC1 77505709 DFMODLZJXKZZCJ-UHFFFAOYSA-N 367.457 1.298 30 50 FDEA CC(C)[C@H]1N(C)C[C@@]12C[C@@H](O)[C@H](NC(=O)COc1ccc(C#N)cc1)C2 888095321 VSZOMMOOAXVBNG-HNBVOPMISA-N 357.454 1.533 30 50 FDEA C=C1CCN(C(=O)c2ccc(S(N)(=O)=O)c(Br)c2)CC1 281610114 PBYINGKJSRBFCB-UHFFFAOYSA-N 359.245 1.889 30 50 FDEA N#C[C@H]1CN(S(=O)(=O)N2CCC[C@@H]2c2cc(F)ccc2F)CCO1 2325782862 KZZHJWRWPKIVLY-SWLSCSKDSA-N 357.382 1.571 30 50 FDEA N#Cc1c[nH]c2ccccc2c1=NC[C@@]1(N2CCOCC2)CCCOC1 378146354 CZGMHEAXNNHNQI-FQEVSTJZSA-N 352.438 1.822 30 50 FDEA C=CCN1N=C(C(C)(C)C)Cn2c1nc1c2c(=O)n(CCC)c(=O)n1C 10330476 IQDREKDBRXUALQ-UHFFFAOYSA-N 358.446 1.715 30 50 FDEA O=C(C1CCCCC1)N1CC[C@H](/N=C(/O)N2CCO[C@@]3(CCOC3)C2)C1 329874964 GEPMCGZOQYSWPU-LPHOPBHVSA-N 365.474 1.573 30 50 FDEA Cc1cc(C)cc(C(=O)N2CCC[C@@H](/C(O)=N/CCn3ncnn3)C2)c1 329936111 RJOHKMFSNPLZNT-OAHLLOKOSA-N 356.430 1.799 30 50 FDEA C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43CO)[C@@]1(O)CC[C@H]2C(=O)CO 254364164 IHZNUELTEHEUJT-IPTGWOMKSA-N 362.466 1.783 30 50 FDEA CCNS(=O)(=O)[C@H]1CCN(C(=O)N(CCC#N)c2ccccc2F)C1 225643698 VMVLQBFDPFFFII-ZDUSSCGKSA-N 368.434 1.679 30 50 FDEA O=C1Nc2ccccc2/C1=C1/Nc2ccccc2/C1=N/OCC[C@H](O)CO 1569989239 RKUMZEVCWKZXFV-WZDMGBEISA-N 365.389 1.940 30 50 FDEA CNC(=O)[C@@H]1CCCN1C(=O)C/N=C(/O)c1cc(F)cc(Cl)c1O 331231206 IAVACCFNOGBKFV-NSHDSACASA-N 357.769 1.226 30 50 FDEA N#Cc1nnc(N2CC[C@H]3CC[C@H](NC(=O)[C@@H]4[C@H]5COC[C@H]54)[C@H]2C3)s1 1875404973 HGFPIOCJGMMHSU-FEPPMDFBSA-N 359.455 1.166 30 50 FDEA C#CCCC1(CCNC(=O)c2ccccc2CN2C(=O)CNC2=O)N=N1 2325893851 SBTGLVCGYGCWRM-UHFFFAOYSA-N 353.382 1.434 30 50 FDEA COc1ccc(N2CCN(C3=NC(=O)[C@@H](C#N)C4(CCCC4)N3)CC2)cc1 9306120 SYIIJDKLTFRMEP-QGZVFWFLSA-N 367.453 1.756 30 50 FDEA C=CCN1C[C@@]2(C(=O)O)CN(Cc3cccc4cnccc34)C[C@H]2C1=O 72457249 AMJZCCOTIYHXKO-PXNSSMCTSA-N 351.406 1.766 30 50 FDEA C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO 3833821 OIGNJSKKLXVSLS-VWUMJDOOSA-N 360.450 1.558 30 50 FDEA biogenic,fda Cn1cc([C@H]2CN(S(=O)(=O)c3ccc(C#N)cc3Cl)CCO2)cn1 328611722 MOPIQESGLWIGAN-CQSZACIVSA-N 366.830 1.707 30 50 FDEA C[N+]1=C2C=CC=CC=C2S[C@@]12C([N+](=O)[O-])=C/C(=[N+](/[O-])O)c1cccnc12 12436645 UNBASMUEWVRSMP-QGZVFWFLSA-N 369.382 1.937 30 50 FDEA C=CCN1C[C@H]2CN(C(=O)c3sc(C)cc3OC)C[C@@]2(C(=O)O)C1 253480188 VJNJRSMVNLZXPZ-SJCJKPOMSA-N 350.440 1.710 30 50 FDEA CN1CCO[C@@H](CNC(=O)Cc2ccc(C#N)cc2)[C@@H]1c1ccnn1C 886027469 ZQUVEKMFNQQBKQ-HKUYNNGSSA-N 353.426 1.022 30 50 FDEA Cc1nc(C(=O)NC[C@@H]2CCCN(C)[C@H]2c2cncn2C)ccc1C#N 886040571 VATGDXFIVFZCHY-MAUKXSAKSA-N 352.442 1.808 30 50 FDEA CN([C@@H]1C[C@@H]2CNC(=O)C[C@@H]2C1)S(=O)(=O)c1ccc(C#N)cc1Cl 2356146815 WRIFYFCNQDTLIC-XQQFMLRXSA-N 367.858 1.747 30 50 FDEA C#CCOc1ccc(CN2CCO[C@]3(COCCN(C(=O)CC)C3)C2)cc1 72135178 YMUBQHFJZQBSED-OAQYLSRUSA-N 372.465 1.538 30 50 FDEA CCOc1ccc(NC(=O)/C(Cc2nc3ccccc3[nH]c2=O)=N\N)cc1 5314619 ZLPLLVFVWVPEIP-ULJHMMPZSA-N 365.393 1.818 30 50 FDEA Cn1ccnc(N2CCC[C@@H](/N=C(/O)c3cnc4ccccn34)C2)c1=O 328622363 BFGUELGONTZSPQ-CYBMUJFWSA-N 352.398 1.402 30 50 FDEA Cc1ccccc1CN1CCCN(C(=O)CN2CCO[C@H](C#N)C2)CC1 171574825 IAADPLVUZPSMIP-LJQANCHMSA-N 356.470 1.254 30 50 FDEA CNc1ncc(C(=O)N[C@@H]2COCC[C@H]2Oc2ccc(C#N)cc2)cn1 220292344 FDSJPTYNFAAOIU-HZPDHXFCSA-N 353.382 1.356 30 50 FDEA COC[C@@H](C)N/C(N)=N/CCNC(=O)c1ccc(Br)cc1 264120783 USTMWOJSDCSXRI-SNVBAGLBSA-N 357.252 1.118 30 50 FDEA CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1 73069247 XUZMWHLSFXCVMG-UHFFFAOYSA-N 371.426 1.096 30 50 FDEA world Cc1ccc(O[C@H]2COCC[C@H]2NS(=O)(=O)c2cccc(C#N)c2)cn1 223675694 HPIBMLKBOBNSCC-MSOLQXFVSA-N 373.434 1.777 30 50 FDEA CC(=O)Nc1ccc([C@H]2[C@]3(C#N)[C@]4(N=C(N)[C@@]23C#N)OC[C@H](C)O4)cc1 247904300 BSINTIDTJRIJIO-ILLJJWGYSA-N 351.366 1.222 30 50 FDEA Cc1noc([C@@H]2CC(=O)N(C3CN(c4ncc(C#N)cc4Cl)C3)C2)n1 864307735 AKRNVPKYROREAK-LLVKDONJSA-N 358.789 1.503 30 50 FDEA Cc1ccccc1OC1(C(=O)O)CCN(c2ncc(C#N)c(N)n2)CC1 72479296 IQCQELVYCONCSQ-UHFFFAOYSA-N 353.382 1.742 30 50 FDEA CN1CC[C@H](N2CCC(NC(=O)c3c(F)cc(C#N)cc3F)CC2)C1=O 425304846 HTSSFFUHKKOSOA-HNNXBMFYSA-N 362.380 1.261 30 50 FDEA CC(C)(O)C#Cc1ccc(C(=O)N2CCC(Oc3ncccn3)CC2)o1 952970377 SUNQAGRMKIDXSX-UHFFFAOYSA-N 355.394 1.876 30 50 FDEA CCn1c(N/N=C(\C)c2ccc(OC)cc2)nc2c1c(=O)n(C)c(=O)n2C 3893131 DPCNSFTWMNGIMR-RGVLZGJSSA-N 370.413 1.298 30 50 FDEA COCCN(CC#Cc1ccccc1)C(=O)CCn1c(C)cc(C)nc1=O 55253233 UWYPTXRXZUPJBK-UHFFFAOYSA-N 367.449 1.777 30 50 FDEA Cc1nc(SCC(=O)NCc2ccc(C(N)=O)o2)c(C#N)c(C)c1C 474737825 OSSFLUIYZHZVIT-UHFFFAOYSA-N 358.423 1.979 30 50 FDEA C/C(=N\c1c(C)n(C)n(-c2ccccc2)c1=O)c1c(O)[nH]c(=O)sc1=O 225331743 LSLWRCLVHXRVJP-GIJQJNRQSA-N 372.406 1.441 30 50 FDEA C=C1[C@H]2C[C@@]3([C@H](C[C@@H]2O)[C@@]24[C@@H](O)CC[C@@]5(C)CN(CC)[C@H]2[C@@H]3C[C@@H]54)[C@@H]1O 253369327 AZAZKLKDEOMJBJ-OVOYDLPRSA-N 359.510 1.792 30 50 FDEA biogenic Cc1nn(C)c2[nH]c(=NC[C@H]3CC[C@@H](NC(=O)C4CC4)C3)c(C#N)cc12 1875337502 WLXYKCXRWGVQJE-SWLSCSKDSA-N 352.442 1.677 30 50 FDEA CC(=O)N1C[C@@H](NC(=O)c2ccc(C#N)c(C)n2)CC[C@@H]1C(F)(F)F 886036551 PTACFVUYCQEHBH-GXTWGEPZSA-N 354.332 1.933 30 50 FDEA CCn1ccc(C(=O)O/N=C(/N)c2cnn3c(C(F)(F)F)ccnc23)n1 13644513 NWYDJVJWQLCEEV-UHFFFAOYSA-N 367.291 1.442 30 50 FDEA C=CCNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCN(C)CC2)c1 72139302 KACQZOOIQPLOMP-UHFFFAOYSA-N 357.863 1.192 30 50 FDEA O=C1CCN(Cc2cc(C#CCO)cs2)CCN1Cc1cscn1 1506427263 LKAYUOBEOKUSAH-UHFFFAOYSA-N 361.492 1.783 30 50 FDEA C#CCCC1(CCC(=O)N2[C@H]3CCC[C@H]2CC2(C3)NC(=O)NC2=O)N=N1 1875369093 ZCNXARVNAPHWAS-STQMWFEESA-N 357.414 1.464 30 50 FDEA Cc1cc(C)c(C#N)c(N2CC[C@@H](NC(=O)c3ccccn3)[C@H](O)C2)n1 77457962 RBIUGZYRCLJDFL-NVXWUHKLSA-N 351.410 1.335 30 50 FDEA Cc1cnn(C2(C(=O)O)CCN(C(=O)c3cc(F)cc(C#N)c3)CC2)c1 72408026 PKAUGBUIFOGYBN-UHFFFAOYSA-N 356.357 1.918 30 50 FDEA C=CCN1CCN(c2ncnc3c2CCN(C(=O)c2cccnc2)C3)CC1 71497591 RYVKFWDSQYPUDE-UHFFFAOYSA-N 364.453 1.378 30 50 FDEA CCOc1ccc(S(=O)(=O)N/N=C2\C(=O)N(C)c3ccccc32)cc1 18165310 PGUBWQZNXIINPO-VLGSPTGOSA-N 359.407 1.744 30 50 FDEA Cc1nc(-c2cn([C@@H]3CCCN(C(=O)c4cccc(C#N)c4)C3)nn2)no1 169780958 NJEVCTUZMZZVFV-OAHLLOKOSA-N 363.381 1.986 30 50 FDEA COCCN1CC[C@]2(CCC1=O)CN(c1cccc(C#N)n1)CCN2C 107418997 RVKDXTMHEWKVAX-LJQANCHMSA-N 357.458 1.103 30 50 FDEA N#Cc1cccnc1N1CCC(NC(=O)c2cc3c([nH]c2=O)CCC3)CC1 222367214 YBTDAFMEWHRGCZ-UHFFFAOYSA-N 363.421 1.529 30 50 FDEA COc1cccc([C@@H](CNc2ccc(C#N)cc2S(N)(=O)=O)N(C)C)c1 170601969 ORANSHMMEWAJKV-QGZVFWFLSA-N 374.466 1.929 30 50 FDEA N#Cc1cncc(NCC23CC(NC(=O)C4(C5CCC5)CC4)(CO2)C3)n1 1875407296 WVRTZZYTMWDJHC-UHFFFAOYSA-N 353.426 1.758 30 50 FDEA Cc1noc(C)c1CCNC(=O)N1CCN(c2ccc(C#N)cn2)CC1 170966785 JWNWWFDWYILGGK-UHFFFAOYSA-N 354.414 1.632 30 50 FDEA C=CCS(=O)(=O)N1C[C@@H]2OC(=O)N(CCCc3ccc(F)cc3)[C@@H]2C1 249683384 CRANUALTDHMYBQ-CVEARBPZSA-N 368.430 1.779 30 50 FDEA N#Cc1cc(Br)ccc1C(=O)N1CCO[C@H](c2nc[nH]n2)C1 2325781574 KGDCMKVAWSXYFP-LBPRGKRZSA-N 362.187 1.653 30 50 FDEA CCOC(=O)COc1ccc([C@@H]2NC(=O)NC(C)=C2C(C)=O)cc1OC 4810804 AUXWTWCZGSRJNX-KRWDZBQOSA-N 362.382 1.854 30 50 FDEA O=C(c1cnn2c1C[C@@H](C/N=C(/O)c1ccccn1)CC2)N1CCOCC1 328606690 SKXHWAPMSYMJLF-AWEZNQCLSA-N 369.425 1.318 30 50 FDEA C[C@H](C(=O)N(C)CCC#N)N(C)C[C@@H]1CCCN(C)[C@H]1c1cnn(C)c1 328630136 JBGWFRVMNDEFFJ-SOLBZPMBSA-N 360.506 1.495 30 50 FDEA COCCn1ccnc1C1CCN(S(=O)(=O)c2cccc(C#N)c2)CC1 91586954 VWKSOSSZMIOUGT-UHFFFAOYSA-N 374.466 1.969 30 50 FDEA CC(C)(O)C#Cc1cccc(C(=O)N2CCCN(c3ncccn3)CC2)c1 952976472 RUBYMZQYPMJEAY-UHFFFAOYSA-N 364.449 1.952 30 50 FDEA CCOC(=O)c1sc(NC(=O)CSc2ncn[nH]2)c(C#N)c1C 18094088 FEKPSHIGMBOTHA-UHFFFAOYSA-N 351.413 1.954 30 50 FDEA N#Cc1ccc2c(c1)CCC[C@@H]2C(=O)N1CN2CCCC2=NS1(=O)=O 1875319861 WCNPVYSBFPXDII-HNNXBMFYSA-N 358.423 1.517 30 50 FDEA CCOC(=O)C(CC#CCN(C)C)(CC#CCN(C)C)C(=O)OCC 2945546 NYCIKYIJDZSKDB-UHFFFAOYSA-N 350.459 1.009 30 50 FDEA C=CC[C@@]1(C(=O)O)CCCN(C(=O)c2ccc3c(c2)ncn3CCO)C1 92037274 BXFVADSAUZHAMS-LJQANCHMSA-N 357.410 1.912 30 50 FDEA C#CCN(CC=C)C(=O)c1ccc(OC2CCN(C(=O)COC)CC2)cc1 11950531 SSHZLECRWJQIDO-UHFFFAOYSA-N 370.449 1.964 30 50 FDEA Cc1cc(C)nc(/N=C(/N)Nc2c(C)n(C)n(-c3ccccc3)c2=O)n1 19707774 VKYWLQVXPUGWBP-UHFFFAOYSA-N 351.414 1.950 30 50 FDEA CC1(C)OB(c2ccc(C(=O)NCCN3CCOCC3)cc2)OC1(C)C 169810159 VPNFEKQPSDUJOG-UHFFFAOYSA-N 360.263 1.048 30 50 FDEA CNC(=O)c1cc(NC(=O)[C@]2(C#N)C[C@@H]2C(F)(F)F)cc(C(=O)NC)c1 2325872717 KUIKZJTTZVLQDT-NHYWBVRUSA-N 368.315 1.436 30 50 FDEA COc1cccc2c1OC[C@@H](NC(=O)N1CCn3nc(C#N)cc3C1)C2 824804869 QGNSWVQNKZKGDZ-AWEZNQCLSA-N 353.382 1.292 30 50 FDEA CN(C)CCS(=O)(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1 203576098 YXHQEXFMZGYIGT-UHFFFAOYSA-N 354.281 1.289 30 50 FDEA C=CCn1c(S(=O)(=O)Cc2ccc(Br)cc2C)n[nH]c1=O 225683715 IAMTYLAIQFUIFS-UHFFFAOYSA-N 372.244 1.802 30 50 FDEA CC1CCN(S(=O)(=O)N2CC[C@@H](Oc3ccc(C#N)cn3)C2)CC1 330232182 XHLMHGGUUOTAOO-OAHLLOKOSA-N 350.444 1.383 30 50 FDEA C[C@H](C(=O)N1CCC(C/N=C(/O)c2ccccn2)CC1)N1CCN(C)CC1 328971317 VAWMOUATNNLJJL-MRXNPFEDSA-N 373.501 1.261 30 50 FDEA CC(C)(O)C#Cc1ccc(C(=O)N2CCCN(c3ncccn3)CC2)o1 952984182 IRFTYFWRKSCIOW-UHFFFAOYSA-N 354.410 1.545 30 50 FDEA N#CC1(C(=O)N2CC[C@H]3[C@H](CCC(=O)N3CCc3ccccn3)C2)CC1 216836508 BIFBKMZEMLTEQQ-WBVHZDCISA-N 352.438 1.767 30 50 FDEA C[C@@H]1CCN(C(=O)C2CCN(c3ccc(C#N)cn3)CC2)CC[S@]1=O 1875263844 MDSYYSKSZSZGPM-DLUDVSRJSA-N 360.483 1.539 30 50 FDEA N#Cc1cc(Br)ccc1C(=O)N1CCO[C@@H](c2nc[nH]n2)C1 2325781573 KGDCMKVAWSXYFP-GFCCVEGCSA-N 362.187 1.653 30 50 FDEA COCCNC(=O)CN1CCN([C@H](C#N)c2ccc(Cl)cc2)CC1 225775791 ZEFIYHCZCNDNKR-MRXNPFEDSA-N 350.850 1.285 30 50 FDEA C=CCNC(=O)c1cccnc1N1CCc2nc(C)n(C)c(=O)c2CC1 65376074 NLVDAFNJIZINDA-UHFFFAOYSA-N 353.426 1.005 30 50 FDEA Cc1nc2c(c(N(C)C)n1)CCN(S(=O)(=O)c1cccc(C#N)c1)C2 71754597 YBEAHCQWSGKDTP-UHFFFAOYSA-N 357.439 1.470 30 50 FDEA CN(C)Cc1nnc(C2CCN(Cc3ccc(C#CCO)cc3)CC2)n1C 77378273 QACFSHYIQBTZRT-UHFFFAOYSA-N 367.497 1.600 30 50 FDEA C[C@@H]1CNC(=O)CCN1Cc1ccc(C(=O)Nc2ccc(C#N)cn2)cc1 65371452 JDJQMEIPBFHRLS-CQSZACIVSA-N 363.421 1.916 30 50 FDEA N=C(NCC/N=C(\N)c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1 3018416 IQCVJNPYGUODSH-UHFFFAOYSA-N 356.342 1.823 30 50 FDEA Cc1ncc(C(=O)N[C@@](C)(CNC(=O)c2ccc(C#N)cn2)C(C)C)[nH]1 2325868597 CKNBIDMPQXWWAJ-SFHVURJKSA-N 354.414 1.559 30 50 FDEA C=CCNC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(S(C)(=O)=O)C1 44402227 TZDHTWNQDJELSI-CYBMUJFWSA-N 365.455 1.213 30 50 FDEA COc1ccnc(C(=O)N[C@@H]2CCOC[C@H]2Oc2ccc(C#N)cc2)c1 220197462 GENDMGLVGAABSY-SJLPKXTDSA-N 353.378 1.928 30 50 FDEA N#Cc1ccc(O[C@@H]2COCC[C@H]2NC(=O)CCCn2ccnc2)cc1 220516273 NFBCCGITWWNHKT-QZTJIDSGSA-N 354.410 1.888 30 50 FDEA Cc1cc(N2CC[C@](O)(CN3CCOCC3)C(C)(C)C2)nc(C)c1C#N 91657296 RPUMNMLLVZBDCV-FQEVSTJZSA-N 358.486 1.870 30 50 FDEA COc1ccc(CN(Cc2cnc[nH]2)[C@@H](C)COS(C)(=O)=O)cc1 390822492 ATULQKZLFYLRAM-ZDUSSCGKSA-N 353.444 1.785 30 50 FDEA CC(C)(O)C#Cc1ccc(C(=O)NCCc2noc([C@@H]3CCCO3)n2)o1 1506418199 OICQPFUZOOQNMT-AWEZNQCLSA-N 359.382 1.609 30 50 FDEA N#Cc1ccc(O[C@@H]2CCOC[C@H]2NC(=O)c2cc(Cl)c[nH]c2=O)cc1 219760173 VPZJLSULBNWVIF-HZPDHXFCSA-N 373.796 1.866 30 50 FDEA N#Cc1cccc(CN2CCN(C(=O)C3CCC3)[C@@H]3CS(=O)(=O)C[C@@H]32)c1 72431732 ZHBAITAARPLDRQ-ZWKOTPCHSA-N 373.478 1.168 30 50 FDEA N#Cc1cccc(C2CCN(C(=O)[C@H]3CCCN(CC(N)=O)C3)CC2)c1 91932014 TYENBVBVCPCPEN-SFHVURJKSA-N 354.454 1.462 30 50 FDEA C=CCN1CC[C@@]2(CCC1=O)CN(C(=O)c1cnn(CC)c1)CCN2C 91872339 WIEIWJCWXMXTAP-IBGZPJMESA-N 359.474 1.228 30 50 FDEA CCC[C@H]1CN(c2nccc(N)n2)C[C@@H]1NC(=O)C1(C#N)CCOCC1 91693881 CWNXCMKTFMXVKZ-KBPBESRZSA-N 358.446 1.100 30 50 FDEA Cc1nc(O)c(C#N)cc1C(=O)N[C@H]1CCOC[C@@H]1OCc1cscn1 1565528837 STYVRGOVUPDBSV-GJZGRUSLSA-N 374.422 1.528 30 50 FDEA CC(C)(O)C#Cc1ccc(C(=O)NCc2nnnn2-c2ccccc2)o1 1506400785 AFAQFDBVXRCTEH-UHFFFAOYSA-N 351.366 1.308 30 50 FDEA COc1cc(Br)c(/C=N/Nc2nnc(C)n2N)cc1OC 5092477 IYDBXCCKPBLXNO-GIDUJCDVSA-N 355.196 1.526 30 50 FDEA CN(C)CCS(=O)(=O)Nc1cccc(B2OC(C)(C)C(C)(C)O2)c1 203575999 IKDAPNDODKWQKX-UHFFFAOYSA-N 354.281 1.289 30 50 FDEA CCn1ccnc(N2CCC(/N=C(/O)Nc3ccc(C)nc3)CC2)c1=O 328627225 FWLQIARQRCIIKB-UHFFFAOYSA-N 356.430 1.962 30 50 FDEA C[C@@H]1Oc2ccccc2C=C1/C=N/N1C(=S)N[C@@H]2C[S@@+](=O)(O)C[C@H]21 334158459 PKGRUBRBOZHTTK-SYULVRNJSA-P 364.472 1.750 30 50 FDEA C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@]2(O)C(=O)CO 1565535308 JYGXADMDTFJGBT-QKXXUVGISA-N 362.466 1.782 30 50 FDEA biogenic Cn1ccnc(N2CCC[C@H](/N=C(/O)[C@@H]3C[C@H]3c3cccnc3)C2)c1=O 328637270 ONPFJPRKGXZILR-HRCADAONSA-N 353.426 1.904 30 50 FDEA C=CCN1C(=O)NC(=O)/C(=C/c2cc(OC)c(OC(C)=O)c(OC)c2)C1=O 707624 NZXLGAUIQFHQGG-GHXNOFRVSA-N 374.349 1.277 30 50 FDEA CS(=O)(=O)O[C@@H]1C[C@@]23C=C[C@@]2(CCCC3)C[C@H]1OS(C)(=O)=O 247527457 NNNYTJVRSCYGLA-SYQHCUMBSA-N 350.458 1.586 30 50 FDEA C[C@@H]1C[C@@H](S(=O)(=O)N(CCN(C)C)Cc2cccc(C#N)c2)CCO1 295449446 PKJAHCHNDUCRDO-QAPCUYQASA-N 365.499 1.819 30 50 FDEA N#Cc1c[nH]c(C(=O)N2CCCN(C(=O)COc3ccccc3)CC2)c1 363308936 LGZGDLWZRYSFKQ-UHFFFAOYSA-N 352.394 1.640 30 50 FDEA CC(C)(C(=O)NS(=O)(=O)CC1CCOCC1)c1cccc(C#N)c1 170646084 LJHSIZCHPQCJPI-UHFFFAOYSA-N 350.440 1.708 30 50 FDEA Cn1cc(C2CCN(C(=O)C(=O)Nc3cnc(C#N)c(Cl)c3)CC2)cn1 2325820435 VYEFXRHNHPTFNP-UHFFFAOYSA-N 372.816 1.685 30 50 FDEA C#CCCC1(CCC(=O)NC[C@@H]2C[C@H](F)CN2Cc2cnn(C)c2)N=N1 2325892586 SKSXMCSCOGVILM-HOTGVXAUSA-N 360.437 1.804 30 50 FDEA O=C(CCCCCN1C(=O)c2ccccc2C1=O)ON1C(=O)CCC1=O 1774463 BPAPNXHJWGNVBD-UHFFFAOYSA-N 358.350 1.450 30 50 FDEA C=C(C)CN1CCC(NC(=O)N2CCC[C@H](S(C)(=O)=O)CC2)CC1 332259652 BTZZGVFRPDOAPM-INIZCTEOSA-N 357.520 1.636 30 50 FDEA Cn1cc(CN2CCCn3nc(CCC(=O)NC4CC4)cc3C2)cc1C#N 92096609 CQGGEDCLUMSFRQ-UHFFFAOYSA-N 366.469 1.710 30 50 FDEA CCN1C[C@@H](C(=O)NCC2CCN(c3ccc(C#N)cn3)CC2)CC1=O 823102629 SFLKVOKNFRGGAB-INIZCTEOSA-N 355.442 1.154 30 50 FDEA COc1ccc([P+](C)(N2CCOCC2)N2CCOCC2)c(OC)c1 5358305 OHFZSWJWAKIMCB-UHFFFAOYSA-N 355.395 1.471 30 50 FDEA Cc1cnc(C#N)nc1N1CCC2(CCCN(C(=O)C3(O)CC3)C2)CC1 1875407863 JKDMXCJDDRUAAR-UHFFFAOYSA-N 355.442 1.391 30 50 FDEA CC(C)(C)CN1CC[C@H](C2CCN(C(=O)C[n+]3cc(O)on3)CC2)C1 20327144 SMMBZOWSSSTGIA-HNNXBMFYSA-O 351.471 1.274 30 50 FDEA C=CCN(C)C(=O)[C@H]1[C@@H]2C=C[C@@]3(CN(Cc4cccc(OC)c4)C(=O)[C@@H]13)O2 77407349 GQQXTDSQKWLJMM-UGNRZPKXSA-N 368.433 1.622 30 50 FDEA CC(=O)N1CCC[C@H]1C(=O)N1CCCN(Cc2ccc(C#N)cc2)CC1 122710080 HPIJMUZCBWZOAU-IBGZPJMESA-N 354.454 1.603 30 50 FDEA O=[N+]([O-])c1ccc(/C=N/NC(=S)NCCCN2CCOCC2)cc1 19862719 UMLAFEZFEVIZDC-SFQUDFHCSA-N 351.432 1.115 30 50 FDEA CO[C@@H]1C[C@H](CNc2ccc(C#N)nc2)N(c2cc(N(C)C)ncn2)C1 952887613 UEDBARBTTWOTDD-HZPDHXFCSA-N 353.430 1.515 30 50 FDEA CN1CCN(CC(=O)NCc2ccc(C(=O)NO)cc2)c2ccc(F)cc21 1875322491 VDJYGUVDSYXLEQ-UHFFFAOYSA-N 372.400 1.517 30 50 FDEA NC(N)=NS(=O)(=O)c1ccc(N/C=C/C(=O)c2cccs2)cc1 2915211 HAAFTOGAGIKAOF-BQYQJAHWSA-N 350.425 1.519 30 50 FDEA CCn1cc(CN2CC[C@@H](NC(=O)c3ccccc3)[C@H](O)C2)cc1C#N 426624750 JJGAWRJENJCMNY-RTBURBONSA-N 352.438 1.745 30 50 FDEA Cn1cc([C@@H]2CN(S(=O)(=O)c3ccc(F)c(C#N)c3)CCO2)cn1 267525327 HUMTWLFVZHGEHB-HNNXBMFYSA-N 350.375 1.193 30 50 FDEA C=CCN1C[C@@H](C(=O)NC2CCN(C(=O)Nc3ccccc3)CC2)CC1=O 952961093 JQGUDBIVELRRJO-HNNXBMFYSA-N 370.453 1.834 30 50 FDEA Cc1ccc(C#N)cc1S(=O)(=O)NC(=O)C(F)(F)C1CCOCC1 791812034 RYNPNTCJXLDSMD-UHFFFAOYSA-N 358.366 1.734 30 50 FDEA N#Cc1ccccc1OCc1cccc(C(=O)N2C[C@H](O)C[C@H]2CO)c1 364363575 MGVROIHSPMAEFD-ZWKOTPCHSA-N 352.390 1.705 30 50 FDEA C#CCCC1(CCNC(=O)[C@H](CCN)c2c[nH]nc2C(F)(F)F)N=N1 2325900738 HVYUXIHSRYAVIY-SNVBAGLBSA-N 356.352 1.943 30 50 FDEA CN(C[C@H]1CN(C(O)=Nc2ccsc2)CCO1)c1nccn(C)c1=O 328627819 GOUWXISZVUJFLP-ZDUSSCGKSA-N 363.443 1.225 30 50 FDEA CC1(C)C(=O)NCCN1C(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1 1875366715 AIDQIJTXZARZJL-UHFFFAOYSA-N 363.267 1.580 30 50 FDEA COc1ccccc1/C=C/CN1CCN(c2ncc(C#N)c(N)n2)CC1 65384234 XEIPNGSXGLROGA-GQCTYLIASA-N 350.426 1.774 30 50 FDEA Cn1c(CN2CCOCC2)nnc1[C@H]1CCCN(c2cc(C#N)ccn2)C1 72478083 WQZPQMIFXFOWPA-INIZCTEOSA-N 367.457 1.298 30 50 FDEA C=CCOc1ccccc1C(=O)N1CC[C@H](N(C)Cc2nccc(N)n2)C1 276529771 QZHUDVRRVBHQRV-HNNXBMFYSA-N 367.453 1.970 30 50 FDEA C=CCN1CC[C@@]2(CCC1=O)CN(CCC(=O)N1CCCC1)CCN2C 91649840 QVOPRSLPHDRTHB-FQEVSTJZSA-N 362.518 1.184 30 50 FDEA CCN(CC)S(=O)(=O)c1ccc(N2CC(O)(CC#N)C2)c([N+](=O)[O-])c1 170601954 SRMSLXOGDGHOBT-UHFFFAOYSA-N 368.415 1.090 30 50 FDEA Cc1ccc(N2CCC[C@H](NC(=O)COc3ccccc3C#N)C2)nn1 377744318 MZWDOZUDELHELU-INIZCTEOSA-N 351.410 1.821 30 50 FDEA COCc1cc(C)n(CC(=O)Nc2ccc(NC(C)=O)cc2)c(=O)c1C#N 818507 AVVNNZCVILIFOG-UHFFFAOYSA-N 368.393 1.772 30 50 FDEA CCCSc1ncc(CN2CCN(c3nccnc3C#N)CC2)cn1 65397890 ZPUKMKSNCVXAFM-UHFFFAOYSA-N 355.471 1.963 30 50 FDEA N#Cc1cc(S(=O)(=O)NC[C@@H]2CCn3ccnc3C2)ccc1Cl 328620432 GZSZPBHCXJMXTI-LLVKDONJSA-N 350.831 1.949 30 50 FDEA C#CCCC1(CCC(=O)NC[C@]2(S(C)(=O)=O)C[C@@H]2C(F)(F)F)N=N1 1875381815 IMHYSNMIOFTKBT-CMPLNLGQSA-N 365.377 1.824 30 50 FDEA COC(=O)c1ccc(CSc2nc(=O)n3ncc(C#N)c3[nH]2)cc1C 2325863731 VDDQAYCMLURARC-UHFFFAOYSA-N 355.379 1.677 30 50 FDEA C=CCN1C[C@@H](NC(=O)c2c(C)c3ccccc3n2C)C[C@H]1C(=O)NCC 96141379 WUEBFFLGWNWVQM-YJBOKZPZSA-N 368.481 1.982 30 50 FDEA CN1CCN(Cc2ccccc2C#N)C[C@@]12CCC(=O)N(CCO)CC2 91474783 SSFBDHJWMLVTND-FQEVSTJZSA-N 356.470 1.049 30 50 FDEA Cc1ccc(C)c(S(=O)(=O)N/N=C\c2ccc(OCC(N)=O)cc2)c1 32577555 VBTWDNNCOSUKST-GRSHGNNSSA-N 361.423 1.480 30 50 FDEA CN(C)[C@@H]1[C@H]2OCC[C@H]2[C@H]1NS(=O)(=O)c1ccc(C#N)cc1Cl 1565516953 DEZFFTHUPZRTIA-PUPMMZHASA-N 355.847 1.207 30 50 FDEA Cc1ccc(S(=O)(=O)N/N=C(\O)c2c(O)[nH]c3ccccc3c2=O)cc1 9046071 LKJQOIXFQMUAMR-UHFFFAOYSA-N 373.390 1.740 30 50 FDEA CC(=O)N1CCC[C@@H](/C(O)=N/C2CC(N(CC(=O)O)CC3CC3)C2)C1 328653804 WZOBZIGIZWSKHV-QQFBHYJXSA-N 351.447 1.529 30 50 FDEA CC(C)(C)n1cc(C#N)c(NS(=O)(=O)c2ccc3c(c2)CC(=O)N3)n1 123185443 ULBZQRCVWCLFHW-UHFFFAOYSA-N 359.411 1.805 30 50 FDEA O=S1(=O)CCCN1c1cccc(C/N=C(/O)NC2(CO)CCCC2)c1 329638488 AQPRLDDJGQNXMR-UHFFFAOYSA-N 367.471 1.535 30 50 FDEA N#Cc1cccc(N2CC[C@@H](N3CCN(c4ccccn4)CC3)[C@H](O)C2)n1 71751416 KWCVJUZNFCXWRJ-QZTJIDSGSA-N 364.453 1.110 30 50 FDEA CCCN1CCCn2nc(CNS(=O)(=O)c3cccc(C#N)c3)cc2C1 82109046 MPAFPDMSIJSZTG-UHFFFAOYSA-N 373.482 1.849 30 50 FDEA N#Cc1cccnc1N1CCN(C(=O)c2cnc(-c3cccnc3)nc2)CC1 95382986 DWTOXDSAHRGSRP-UHFFFAOYSA-N 371.404 1.768 30 50 FDEA C#C[C@H](NS(=O)(=O)c1cc(C(=O)OC)ccc1Cl)[C@@H]1CCOC1 170616418 RSGVUQSKXWEOJI-YPMHNXCESA-N 357.815 1.443 30 50 FDEA C=CCC(=O)N1C[C@@H](O)[C@H](CNC(=O)c2nc(O)c3ccccc3c2C)C1 2325878331 LJKYNVITRBHOEW-CZUORRHYSA-N 369.421 1.374 30 50 FDEA COc1nccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)c1C#N 77506128 HHDPVYWONQDSNG-UHFFFAOYSA-N 358.423 1.473 30 50 FDEA C[C@@H](OCC(=O)N1CCC(C#N)(c2ccccn2)CC1)c1nccn1C 376329737 DMALHTNZSCXFKC-OAHLLOKOSA-N 353.426 1.977 30 50 FDEA N#Cc1ccc(O[C@H]2CCOC[C@@H]2NC(=O)c2n[nH]c3c2CCC3)cc1 1565513159 MAZAVLGZOXUVIM-IRXDYDNUSA-N 352.394 1.736 30 50 FDEA CCCCCCCn1c(N2CCN(C)CC2)nc2c1c(=O)[nH]c(=O)n2C 97976953 UNDIGCSJMAGCDG-UHFFFAOYSA-N 362.478 1.146 30 50 FDEA C#CCOc1cc(C(=O)N(CCN(C)C)Cc2[nH]cnc2C)ccc1OC 1704327364 SBRXRNKEYKYVOI-UHFFFAOYSA-N 370.453 1.943 30 50 FDEA N#Cc1c(N)n(-c2cccc(S(N)(=O)=O)c2)c2nc3ccccc3nc12 754359 DXOAWJNLBQVVMT-UHFFFAOYSA-N 364.390 1.675 30 50 FDEA C=CCOc1cccc(C(=O)N2CC[C@@H]3[C@@H](CCC(=O)N3CCN)C2)c1 72475670 RDSXSIVOLSKVQH-FUHWJXTLSA-N 357.454 1.663 30 50 FDEA CN(C)CCN1C[C@@]2(CCCN(C(=O)c3ccc(C#N)nc3)C2)CCC1=O 91770268 IUZUKAKCGJODRC-HXUWFJFHSA-N 369.469 1.360 30 50 FDEA COc1ccc(S(=O)(=O)N/N=C\c2ccc3c(c2)OCO3)c(OC)c1 32578340 BKDHACRYHMQGLI-MFOYZWKCSA-N 364.379 1.745 30 50 FDEA COc1ccc(S(=O)(=O)N/N=C\c2cc(OC)c(O)c(OC)c2)cc1 32577561 AOKSTKKZGHNQOA-YVLHZVERSA-N 366.395 1.730 30 50 FDEA CCc1ccc(S(=O)(=O)N/N=C2/C(=O)Nc3ccc([N+](=O)[O-])cc32)cc1 11613901 AAYSBHQIDPIAQX-UHFFFAOYSA-N 374.378 1.792 30 50 FDEA CCCCCCCn1c(SCCC(=O)O)nc2c1c(=O)[nH]c(=O)n2C 2208188 DBLGCVKRUAUJQP-UHFFFAOYSA-N 368.459 1.961 30 50 FDEA CC(C)(C(=O)N1CCC(C/N=C(/O)c2ccccn2)CC1)N1CCOCC1 328674153 JPVDATWIVARWAL-UHFFFAOYSA-N 374.485 1.736 30 50 FDEA C=CCC1(CC=C)CCCN1C(=O)CCn1nnnc1CN1CCOCC1 19594828 VIDFLVZBVRWAGB-UHFFFAOYSA-N 374.489 1.409 30 50 FDEA CN(C[C@H](O)c1ccc(C#N)cc1)C(=O)Nc1cn([C@H]2CCOC2)nn1 1875405246 BESNXOIPHCCWKQ-GJZGRUSLSA-N 356.386 1.308 30 50 FDEA N#Cc1cncc(N2CC3(CCC[C@H](CNC(=O)[C@H]4CC45CC5)O3)C2)n1 1875408592 ZSGAISYOWFEAOD-HUUCEWRRSA-N 353.426 1.392 30 50 FDEA C#CCN(Cc1cccc(C)n1)C(=O)[C@@H]1Nc2ccccc2S(=O)(=O)N1 2325744872 NSDDEODKEUVCAV-QGZVFWFLSA-N 370.434 1.082 30 50 FDEA C=CCNC(=O)C1CCN(S(=O)(=O)c2ccc(OCC)cc2)CC1 6702484 NTQOOKXADMCCMU-UHFFFAOYSA-N 352.456 1.788 30 50 FDEA C=CCNC(=O)CSc1nnc(-c2ccn(C)n2)n1C[C@H]1CCCO1 2791441 GTQNVCFOAUIWRK-GFCCVEGCSA-N 362.459 1.252 30 50 FDEA N/C(=N\OC(=O)CCCN1C(=O)c2ccccc2C1=O)c1cccs1 4689654 YITWBNISEGQTMZ-UHFFFAOYSA-N 357.391 1.988 30 50 FDEA COc1ccc(CC(=O)N2CCN(Cc3ccccc3)[C@@H](C#N)C2)nc1 369482556 PLEUOQCWFXKLBH-SFHVURJKSA-N 350.422 1.869 30 50 FDEA C=C1[C@@H](O)[C@H]2[C@@H](O)[C@@H](C)C[C@@]2(O)C(=O)C(C)=C[C@H]2[C@@H](C[C@H]1O)C2(C)C 1077993026 NVDZRSWQWPPKAI-CLLDAMMVSA-N 350.455 1.204 30 50 FDEA biogenic,in-vitro N#Cc1ccc(-n2[nH]cnc2=NC(=O)c2cnn3c2CC(F)(F)C3)cc1 2325854129 OYSZPZBESOOSQF-UHFFFAOYSA-N 355.308 1.201 30 50 FDEA N#CCCN(CCN1CCCC1)S(=O)(=O)c1cccc2nsnc12 2024118 BBKRDQBCSVXELT-UHFFFAOYSA-N 365.484 1.691 30 50 FDEA C=CCOc1ccc(Cl)cc1CNCCNC(=O)c1nonc1N 2181811 IWLURFSKNVCGIU-UHFFFAOYSA-N 351.794 1.390 30 50 FDEA CNS(=O)(=O)C[C@@H]1CCCN1C(=O)[C@@H](C)/N=C(/O)c1cccc(C)c1 331170936 UJUDNGZTYMUXIU-HIFRSBDPSA-N 367.471 1.228 30 50 FDEA C/C=C1/CN2[C@@H]3C[C@@]45c6ccccc6N[C@]4(O3)[C@@H]2C[C@H]1[C@]5(C=O)C(=O)OC 252498648 RHBAENOZUZWALZ-REAQDQSESA-N 366.417 1.815 30 50 FDEA biogenic N#Cc1ccc(O[C@H]2COCC[C@@H]2NC(=O)c2n[nH]c3c2CCC3)cc1 1565529800 ABMYEDVXIUXTFD-IRXDYDNUSA-N 352.394 1.736 30 50 FDEA C=C1C(=O)O[C@H]2C[C@]3(C)[C@H](O)CC[C@](C)(O)[C@H]3[C@@H](OC(=O)/C(C)=C/C)[C@@H]12 1848443700 RDPOODRUMBKGIJ-AYJMJOFCSA-N 364.438 1.894 30 50 FDEA C=CCN(CC=C)[C@H]1CCc2c(c(C(=O)N3CCOCC3)nn2CC)C1 14530927 XNJLQCKTDUSXLW-INIZCTEOSA-N 358.486 1.907 30 50 FDEA Cc1cc(S(=O)(=O)N/N=C/c2ccc(C(=O)O)cc2)ccc1[N+](=O)[O-] 220979829 IPIOWBDRMBRTTA-CXUHLZMHSA-N 363.351 1.914 30 50 FDEA N#CC1(C(=O)N[C@H]2CN(Cc3ncccn3)C[C@@H]2C2CC2)CCOCC1 92062026 UPHNMVWGMSDDBK-CVEARBPZSA-N 355.442 1.124 30 50 FDEA COc1ccc2c(=O)n(CC(=O)N3CCC[C@H](C#N)C3)ccc2c1OC 95512564 OWUIJNOTDPLJFZ-CYBMUJFWSA-N 355.394 1.781 30 50 FDEA C[C@H]1C[C@@H]2[C@H]3CC[C@@](O)(C(=O)CO)[C@@]3(C)C[C@@H](O)[C@H]2[C@@]2(C)C=CC(=O)C=C12 254625061 VHRSUDSXCMQTMA-GBHPWSCESA-N 374.477 1.804 30 50 FDEA C=CCN1C(=O)/C(=C\c2cc(OC)c(OC)c(OC)c2)C(=O)NC1=S 15012981 BZBOOJBSTFGFBM-XFFZJAGNSA-N 362.407 1.525 30 50 FDEA COCCn1cc([C@H]2OCC[C@@H]2C(O)=Nc2nnc3ccccn23)cn1 328635832 NQOLWPKMSKCNJT-DZGCQCFKSA-N 356.386 1.938 30 50 FDEA C=C1C(=O)O[C@@H]2C=C(C)[C@@H](O)CC=C(C)C[C@@H](OC(=O)/C(C)=C/CO)[C@@H]12 1775937526 APOGLVUGPAVNAP-AQHWPIOLSA-N 362.422 1.982 30 50 FDEA N#Cc1cccc(NC[C@H]2CCn3ncc(C(=O)N4CCOCC4)c3C2)n1 328607754 WYMBFWCUQOSJJE-AWEZNQCLSA-N 366.425 1.297 30 50 FDEA CS(=O)(=O)N1CCC[C@@H]1C/N=C(/O)N[C@H]1CCOC2(CCCCC2)C1 328750885 RINRVWYFVGADNO-LSDHHAIUSA-N 373.519 1.796 30 50 FDEA CS(=O)(=O)OCCOCCOCCOCCOCc1ccccc1 145084901 DAODDIFNUYIKRO-UHFFFAOYSA-N 362.444 1.229 30 50 FDEA CCn1cc(CN2C[C@@H](NS(=O)(=O)N(C)C)[C@H](C(C)C)C2)cc1C#N 95384269 LKHOQDGLARIAOR-DLBZAZTESA-N 367.519 1.232 30 50 FDEA N#Cc1ccc(N2C[C@@H]3[C@H](CNC(=O)c4ccco4)[C@H]4CC[C@]3(C2)O4)nc1 1857737284 FVUVGAAFGXIDAD-QCBUCWTNSA-N 364.405 1.960 30 50 FDEA N#Cc1cnc(N2C[C@@H]3C[C@H]2CN3C(=O)[C@@]23CC[C@@H](C2)OC3)c(Cl)c1 1875405951 SIGNGRWOGMJZDK-NUXNZHGMSA-N 358.829 1.965 30 50 FDEA COc1cc(CN=C2NC[C@H]3CC[C@@H](C)CN23)ccc1OCC(=O)N(C)C 2325827108 VIXKIQIYYWEQIL-GDBMZVCRSA-N 374.485 1.722 30 50 FDEA COc1ccc(-c2c(C#N)c(N)nc3c2c(=O)n(C)c(=O)n3C)cc1Cl 19804970 ZGSMKQACGLWVJB-UHFFFAOYSA-N 371.784 1.415 30 50 FDEA N#Cc1ccc(-c2nnc3n2C[C@@]2(CCN(C(=O)c4ccc[nH]4)C2)OC3)cc1 1857690394 ALQARAKJFSDYPU-FQEVSTJZSA-N 374.404 1.960 30 50 FDEA C=CC[C@@]1(CO)CCCN(C(=O)Cc2ccc(N3CCNC3=O)cc2)C1 91587417 AJSIEYBIEYEOGP-HXUWFJFHSA-N 357.454 1.936 30 50 FDEA COCC(=O)N1CCC[C@@H](C(=O)N2CCC(C#N)(c3ccccc3)CC2)C1 95355232 SIJNGXBDFDOAEJ-QGZVFWFLSA-N 369.465 1.955 30 50 FDEA CCOCC(=O)N1CCC[C@@]2(CN(Cc3ccccc3C#N)CC[C@H]2O)C1 1857696270 UMHQOSCDTALMKT-TZIWHRDSSA-N 371.481 1.770 30 50 FDEA CN(C)Cc1cc(C/N=C(/O)N2CC[C@H](S(C)(=O)=O)C2)ccc1F 330433501 XLXAQSVSOXVPNM-AWEZNQCLSA-N 357.451 1.420 30 50 FDEA C[C@@H](OC(=O)c1c[nH]n2c1nc(=O)c1ccccc12)C(=O)N(C)CCC#N 919463123 KCKLAPJOMRFFMX-LLVKDONJSA-N 367.365 1.093 30 50 FDEA Cc1noc([C@H]2CC(=O)N(C3CN(c4ccc(Cl)c(C#N)n4)C3)C2)n1 864308305 UIVALBOWJGBMNM-JTQLQIEISA-N 358.789 1.503 30 50 FDEA Cc1nn(C)c2[nH]c(=NC[C@H]3CC[C@H](NC(=O)C4CC4)C3)c(C#N)cc12 1875337503 WLXYKCXRWGVQJE-WFASDCNBSA-N 352.442 1.677 30 50 FDEA NS(=O)(=O)C[C@@H]1CCCN1C(O)=Nc1ccc(OC2CCCC2)nc1 329434585 LLFYZJUMYZVVKK-ZDUSSCGKSA-N 368.459 1.701 30 50 FDEA NC(=O)Cn1cc(/C=N\NS(=O)(=O)c2ccc(F)cc2)c2ccccc21 15933887 WODBYRKDHXJSRN-UKWGHVSLSA-N 374.397 1.578 30 50 FDEA Cn1cc(NC(=O)[C@H]2CCN(c3ccc(C#N)cc3F)C2)cc1C(N)=O 286605364 BRIHEWXVSCEXCW-LBPRGKRZSA-N 355.373 1.600 30 50 FDEA C=CCN1CC[C@H](CNC(=O)c2ccc(C(=O)N3CCOCC3)cc2)C1 299756694 HOXWLPUFXOLMKG-MRXNPFEDSA-N 357.454 1.397 30 50 FDEA C=CCN1CCc2c(c(C(=O)N3CCOCC3)nn2Cc2ccccc2)C1 14750865 VXZZQYAWOOGZAQ-UHFFFAOYSA-N 366.465 1.948 30 50 FDEA N#Cc1ccc(O[C@@H]2CCOC[C@H]2NC(=O)CCc2cc(O)no2)cc1 218351316 JINHYCGJNMACPI-HZPDHXFCSA-N 357.366 1.537 30 50 FDEA C=CCN(CC=C)C(=O)C[C@@H]1C(=O)NCCN1C1Cc2ccccc2C1 11843929 OZLKOQYTKUOCEN-LJQANCHMSA-N 353.466 1.545 30 50 FDEA C#CCCC1(CCNC(=O)Cc2c(C)nc(N3CCCC3)nc2O)N=N1 2325887348 ISHZOILVONZTTM-UHFFFAOYSA-N 356.430 1.715 30 50 FDEA Cc1ccc(S(=O)(=O)O[C@H]2CO[C@H]3[C@@H](Br)CO[C@@H]23)cc1 114887823 LYUMSFVURGTNGM-CYDGBPFRSA-N 363.229 1.630 30 50 FDEA C=CCN1C[C@@H](C(=O)N2CCN(c3ccccc3C)C(=O)C2)CCC1=O 82157562 SXAVLDSATHJUBQ-INIZCTEOSA-N 355.438 1.595 30 50 FDEA CN1CCN([C@H]2CCN(Cc3ccccc3C#N)C[C@H]2CCCO)CC1 91997923 HYIYPKVGUZQJKE-RTWAWAEBSA-N 356.514 1.769 30 50 FDEA C=CCNCc1ccc(OC[C@H](O)CN2CCSCC2)c(OC)c1 12759257 ABNQESJVJKXMCY-MRXNPFEDSA-N 352.500 1.759 30 50 FDEA C[C@@H]1CCCC[C@@H]1/N=C(/O)N=C(O)CN1CCO[C@@H]2CCN(C)C[C@@H]21 328590955 DOWRVYOCYAIRCE-FXUDXRNXSA-N 352.479 1.841 30 50 FDEA COCc1nc(N2CCN(c3ccccc3C#N)CC2)c2cnn(C)c2n1 72124240 UPLZAIRJVZCMKQ-UHFFFAOYSA-N 363.425 1.708 30 50 FDEA Cc1[nH]c(=O)c(C#N)cc1C(=O)N[C@@H]1COCC[C@@H]1OCc1cscn1 219274832 SRHFYTNUWLJMPH-CABCVRRESA-N 374.422 1.116 30 50 FDEA N#Cc1ccccc1N1CCN(CC(=O)N2CCOC[C@@H]2C2CC2)CC1 372317185 VXJGVFRSNSJNQC-LJQANCHMSA-N 354.454 1.318 30 50 FDEA OCC#Cc1csc(CN2CCN(Cc3ccccc3CO)CC2)c1 828644667 VWUDMXHTJZNSLA-UHFFFAOYSA-N 356.491 1.902 30 50 FDEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(=O)C[C@@H]2c1cccc(OC)c1OC 16607221 JCMCWRLKMVFZDA-SIVJFFJCSA-N 373.405 1.960 30 50 FDEA CN1C(=O)C(Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C(=O)N(C)C1=O 169974919 BNRMMTHQRMYNPW-UHFFFAOYSA-N 372.230 1.195 30 50 FDEA CCOC(=O)C1=C(N2CCCCC2)[C@]2(CC1=O)C(=O)N=C1C(C)=CC=CN12 205105210 WZHBYTVHUFURPY-HXUWFJFHSA-N 369.421 1.715 30 50 FDEA in-vitro C=CCOc1cccc(C(=O)N2C[C@@H]3CC[C@H]2CN(CC(=O)N(C)C)C3)c1 247949617 BTQADJPYHFLMOO-AEFFLSMTSA-N 371.481 1.876 30 50 FDEA CN(C)[C@@H]1CN(C(=O)c2ccc(C3(C#N)CC3)cc2)C[C@@H]1n1ccnn1 862939720 MBKMBHBYYYFXLP-SJORKVTESA-N 350.426 1.461 30 50 FDEA C=CCN(CC(=O)Nc1ccc(Cl)c(OC)c1)[C@@H]1CCS(=O)(=O)C1 65460811 DNDGDLBYEMUPMU-CYBMUJFWSA-N 372.874 1.962 30 50 FDEA COCCNC(=O)[C@@H]1CCCN(C2CCN(c3cccc(C#N)n3)CC2)C1 71762885 YPNSNIHIBZWSCY-MRXNPFEDSA-N 371.485 1.397 30 50 FDEA Cc1nc(CN2CC[C@H](NC(=O)c3ccc(C#N)cc3)[C@@H](O)C2)cs1 1565526408 SKHMTXLPFIQZFR-IRXDYDNUSA-N 356.451 1.688 30 50 FDEA COCc1ccc(NC(=O)N2CCC[C@](O)(CC(=O)N(C)C)C2)cc1C#N 888100397 IKUROMQSLLRXLC-IBGZPJMESA-N 374.441 1.542 30 50 FDEA COCc1nc2n(n1)CCC[C@H]2/N=C(/O)Nc1ccc(C(F)(F)F)nn1 329967648 WHUUMZVBXMFZNI-MRVPVSSYSA-N 371.323 2.094 30 50 FDEA O=C1CCC(c2ccccc2)=C1CC(=O)N1CCN(Cc2nc[nH]n2)CC1 670445483 IJJSTWACTBTDIH-UHFFFAOYSA-N 365.437 1.656 30 50 FDEA CCn1cc(CN2C[C@H](C(C)C)[C@@H](NS(=O)(=O)N(C)C)C2)cc1C#N 1565527810 LKHOQDGLARIAOR-SJORKVTESA-N 367.519 1.232 30 50 FDEA OCCN1CCN(CC#CCC(O)(c2ccccc2)c2ccccc2)CC1 22027476 BJUUNEFSQJXZKX-UHFFFAOYSA-N 364.489 1.926 30 50 FDEA N#Cc1ccnc(N2CCC(N3CCC[C@@H](C(=O)NC4CC4)C3)CC2)c1 71614603 IMGGXCHOPZKHSK-MRXNPFEDSA-N 353.470 1.913 30 50 FDEA O=C1[C@@H](/N=C(/O)N2CCN(C3CC3)C(=O)C2)CCN1Cc1ccccc1 328716455 OVVCVFKOQOJZFQ-INIZCTEOSA-N 356.426 1.008 30 50 FDEA Cc1nc(Cn2nnc(N/C(O)=N/[C@@H]3CCC[C@@H]4OCC[C@H]43)c2C)no1 329140963 TYWUJWLSFGSYAI-XQQFMLRXSA-N 361.406 1.610 30 50 FDEA CC[C@@H](C/N=C(/O)N1CCN(S(C)(=O)=O)CC1)Oc1cccc(C)c1 331165961 MMNJACQKORSJPE-HNNXBMFYSA-N 369.487 1.644 30 50 FDEA CN(C[C@H]1CC(=O)N(C2CCCC2)C1)S(=O)(=O)c1cccc(C#N)c1 952983750 VRGVXAPCQIOBAO-OAHLLOKOSA-N 361.467 1.970 30 50 FDEA Cc1c(CN2CCCN(C(=O)C3(C)CCN(C)CC3)CC2)cc(C#N)n1C 1775979299 ZJTRWEOQHYOFBI-UHFFFAOYSA-N 371.529 1.971 30 50 FDEA C=C(C)Cn1c(=O)c2c(nc3n2CCN3c2cccc(OC)c2)n(C)c1=O 12379186 WHWYJCDMTGWUGX-UHFFFAOYSA-N 367.409 1.633 30 50 FDEA C=CCNC(=O)N[C@@H]1CC(C)(C)Cc2nc(N3CCC(O)CC3)ncc21 12835359 GSBWLIOWRCOKPB-MRXNPFEDSA-N 359.474 1.936 30 50 FDEA C=C1C(=O)O[C@@H]2C[C@H](C)[C@@]3(O)C[C@@H](O)[C@@](C)(C[C@@H](OC(=O)C(C)C)[C@@H]12)O3 169490424 HREHFPZHVCNOMQ-JWEFVCNNSA-N 368.426 1.310 30 50 FDEA biogenic CNC(=O)[C@]12CCOC[C@H]1CN(C(=O)c1ccc(C3(C#N)CC3)cc1)C2 952851537 MQRVDRLDMUNUDO-UZLBHIALSA-N 353.422 1.466 30 50 FDEA Cn1c(O)nnc1[C@@H]1[C@H](C2CC2)CCN1c1nc2c(cc1C#N)CCOC2 1875399593 DPKQLOKTJDGEOB-HOCLYGCPSA-N 366.425 1.838 30 50 FDEA C=CCCC(=O)N1CC2(CN(C)C[C@@H]2c2ccnc(N3CCCC3)n2)C1 1875395916 PIICOPZSDOKXPI-MRXNPFEDSA-N 355.486 1.901 30 50 FDEA COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)C[C@@H](C)C2)[C@@H]1c1ccccc1 10339295 DRMHPLAMZOEKED-LRDDRELGSA-N 366.417 1.896 30 50 FDEA C#CCCC1(CCC(=O)NCc2cccnc2N2CCN(C)CC2)N=N1 2325892334 JMLJNHAIXYHDBN-UHFFFAOYSA-N 354.458 1.805 30 50 FDEA N#Cc1ccc(N2CCC(C(=O)NCc3cc4n(n3)CCCO4)CC2)nc1 1875266956 HVJQKIWSDOEYAA-UHFFFAOYSA-N 366.425 1.465 30 50 FDEA COC(=O)c1sccc1NC(=O)CCN1CCCn2nc(C#N)cc2C1 65529864 PHRHFSAMMUVSEF-UHFFFAOYSA-N 373.438 1.837 30 50 FDEA COc1nccc(N2CCC[C@]3(CCC(=O)N(CCN(C)C)C3)C2)c1C#N 72470582 KNHYHKGDOOKRBO-FQEVSTJZSA-N 371.485 1.732 30 50 FDEA N#C[C@H]1CCCN(C(=O)c2cccc(S(=O)(=O)NCc3ccon3)c2)C1 97797746 ICVMWOXHPXFSMN-CYBMUJFWSA-N 374.422 1.529 30 50 FDEA C=CCN1CC[C@@H](CNC(=O)c2ccc(-c3cc(=N)[nH]c(=N)[nH]3)cc2)C1 534647166 BOHFQEMGXGUSAY-ZDUSSCGKSA-N 352.442 1.206 30 50 FDEA N#Cc1c[nH]c(C(=O)N2CCOC3(CCN(Cc4nccs4)CC3)C2)c1 826761538 AZRRAZNEWIAYRX-UHFFFAOYSA-N 371.466 1.850 30 50 FDEA CC(C)(O)C#Cc1ccc(C(=O)N2CCCC[C@H]2CN2CCOCC2)o1 952975332 XQTSUCNPZAFMMN-INIZCTEOSA-N 360.454 1.729 30 50 FDEA CN1CC[C@@H](N2CCC(NC(=O)c3c(F)cc(C#N)cc3F)CC2)C1=O 425304847 HTSSFFUHKKOSOA-OAHLLOKOSA-N 362.380 1.261 30 50 FDEA CCOC(=O)CO/N=C(/C(=O)N1[C@H](C)C[C@H]2CCCC[C@H]21)c1cc[nH]n1 230150096 NUGZKKCNCJXWNI-SPWLXKAKSA-N 362.430 1.873 30 50 FDEA C[C@H]1CCCN(C(=O)C2CCN(C(=O)COc3cccnc3C#N)CC2)C1 331954723 IQYRSFCDTNUQMN-HNNXBMFYSA-N 370.453 1.829 30 50 FDEA C=CCN1CC[C@]2(CCC1=O)CN(C(=O)c1c[nH]nc1CC)CCN2C 91391015 ODDPQDNJBZEVIG-LJQANCHMSA-N 359.474 1.297 30 50 FDEA CCCCN1CCOC[C@H]1C(=O)N1CCN(Cc2ccccc2)[C@H](C#N)C1 184409068 FVPNVZQCZZYDFW-UXHICEINSA-N 370.497 1.724 30 50 FDEA C=CC(=O)N1CCC[C@@H](C(=O)N2CC[C@H](Nc3cccc(C#N)c3)C2)C1 1875370751 BYAKVQCPXZJNQP-AEFFLSMTSA-N 352.438 1.996 30 50 FDEA CCc1nnc([C@H]2CN(S(=O)(=O)c3cc(C#N)ccc3C)CCO2)o1 275348283 SVIYSWHVBXNNJT-CYBMUJFWSA-N 362.411 1.574 30 50 FDEA N#Cc1ccc(C(=O)Nc2ccnn2[C@H]2CCS(=O)(=O)C2)nc1Cl 408516039 FUVUJFWDUAJDCX-JTQLQIEISA-N 365.802 1.415 30 50 FDEA COCCN1CCC[C@@H]1CNC(=O)N1CCN(c2ccccc2C#N)CC1 111866234 LDAJDUGKVOWJTP-GOSISDBHSA-N 371.485 1.501 30 50 FDEA CC#CC(=O)N1CCC[C@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1 20536645 HRFFYVLVNAWCGQ-SFHVURJKSA-N 369.465 1.547 30 50 FDEA C=CCN1C[C@@]2(C(=O)O)CN(C(=O)c3ccnc(CCC)c3)C[C@H]2C1=O 72473120 SDHBGMIFERBXQI-HNAYVOBHSA-N 357.410 1.205 30 50 FDEA N#Cc1ccnc(N2CCc3c(nc(-c4ccc(C(N)=O)cc4)[nH]c3=O)C2)c1 71751502 HDUSOTVCYDOVFP-UHFFFAOYSA-N 372.388 1.365 30 50 FDEA Cn1ccnc(N2CCC[C@@H](/N=C(/O)c3ccn4cncc4c3)C2)c1=O 328627402 GAWILALMGUPYHC-CQSZACIVSA-N 352.398 1.402 30 50 FDEA O/C(=N/CCn1cccn1)NC[C@@H]1CCc2nc(C(F)(F)F)cn2C1 328638374 WHUXMZMCINHNGP-NSHDSACASA-N 356.352 1.865 30 50 FDEA Cc1cc(C)nc(N=C2C=CC(=C(O)N[C@H]3CCS(=O)(=O)C3)C=C2)n1 334159299 VVHCICQFFIRSKB-HNNXBMFYSA-N 360.439 1.838 30 50 FDEA Cn1cc([C@H]2OCCC[C@@H]2NS(=O)(=O)c2ccc(F)c(C#N)c2)cn1 275261963 HYUSBKCAUTXTJU-JKSUJKDBSA-N 364.402 1.629 30 50 FDEA C=C1C(=O)O[C@H]2C[C@@]3(C)[C@@H]([C@@H](OC(=O)/C(C)=C/C)[C@@H]12)[C@@](C)(O)CC[C@H]3O 1848443701 RDPOODRUMBKGIJ-CWBRGVHGSA-N 364.438 1.894 30 50 FDEA C=C(C)Cn1c(=O)c2c(nc(-n3nc(CC)cc3CC)n2C)n(C)c1=O 12518842 KPJGQDMDFDRBIW-UHFFFAOYSA-N 356.430 1.320 30 50 FDEA N#Cc1cccnc1N1CC(N2C[C@H](c3nc(C4CC4)no3)CC2=O)C1 864308666 ZGQWJKXRTIOLTR-CYBMUJFWSA-N 350.382 1.418 30 50 FDEA COCCN1CCC[C@]2(CCCN2C(=O)c2ccc(C#N)cc2F)C1=O 2356158879 CTRHVKMPMJTNEE-IBGZPJMESA-N 359.401 1.941 30 50 FDEA COC(=O)c1ccccc1S(=O)(=O)c1c(C#N)c(C(F)(F)F)nn1C 1391296 FFJLSUNNJCNZFS-UHFFFAOYSA-N 373.312 1.930 30 50 FDEA CN1CC[C@]2(CCN(/C(O)=N/C[C@H]3CCn4ncc(C(=N)O)c4C3)C2)C1 330199426 VKPMXOFNFPTFDS-UGSOOPFHSA-N 360.462 1.270 30 50 FDEA N#Cc1ccc(O[C@@H]2COCC[C@H]2NC(=O)CCCn2cncn2)cc1 223240568 FLZCSEOXLNJWHL-IAGOWNOFSA-N 355.398 1.283 30 50 FDEA CC1CC(C#N)(C(=O)N2CCc3nnc(N4CCN(C)CC4)cc3C2)C1 952894962 VNJFZDBMXLQHQM-UHFFFAOYSA-N 354.458 1.053 30 50 FDEA Cc1nc(/N=C(\O)CN2CCC3(CC2)OCCO3)sc1C(=O)N(C)C 20343269 TYYDZKQXECBGKX-UHFFFAOYSA-N 368.459 1.580 30 50 FDEA N#Cc1ccc(C(=O)N2CCc3c(nc(-c4ccncc4)[nH]c3=O)C2)cn1 71745987 CNHRKWDSPUEKIA-UHFFFAOYSA-N 358.361 1.297 30 50 FDEA C=CCNC(=O)[C@@H](C)N1CCCN(C(=O)CN(C)C2CCCC2)CC1 1529126074 VMWUUZCXXPMEDE-MRXNPFEDSA-N 350.507 1.086 30 50 FDEA Cc1nc(C(=O)N2CCC(C#N)CC2)nc(N2CC[C@@H](N(C)C)C2)c1C 1875400880 BGROGHMBFYKIPO-MRXNPFEDSA-N 356.474 1.610 30 50 FDEA N#Cc1ccc(=N[C@@H]2c3ccccc3C[C@H]2NC(=O)Cc2ccco2)[nH]n1 1875408414 VYGFQXMOHGLFJS-YLJYHZDGSA-N 359.389 1.800 30 50 FDEA C=CCn1c(N/N=C/c2ccccc2Cl)nc2c1c(=O)n(C)c(=O)n2C 4812804 XVOMHJLNOOIJFH-VXLYETTFSA-N 372.816 1.719 30 50 FDEA C[C@H]1O[C@@H]1CS(=O)(=O)Cc1cc2c(cc1Br)OCCO2 225473255 OQBMMLVCONBAHZ-AMIZOPFISA-N 363.229 1.922 30 50 FDEA C=CCNC(=O)CN1CCC[C@@]2(CCC(=O)N(CCc3ccccn3)C2)C1 77378705 GTMAVWPTCIWGCV-OAQYLSRUSA-N 370.497 1.631 30 50 FDEA N#C[C@H]1CCCN(C(=O)c2cccc(S(=O)(=O)NCc3cc[nH]n3)c2)C1 97619222 YMPWFHFRPFTYNR-CYBMUJFWSA-N 373.438 1.264 30 50 FDEA Cc1csc([C@@H]2COCCN2S(=O)(=O)c2ccc(C#N)nc2)n1 189152718 DTKRNQWPRIZGPG-ZDUSSCGKSA-N 350.425 1.480 30 50 FDEA C#CCCC1(CCNC(=O)c2ccc(C[C@H]3CC(=O)NC3=O)cc2)N=N1 2325887443 SAUVMOLBXLEMKW-HNNXBMFYSA-N 352.394 1.587 30 50 FDEA COc1ccc(C2CC(=O)C(=CNCCN3CCNCC3)C(=O)C2)cc1 100027632 LFRNBYPVEJCRGQ-UHFFFAOYSA-N 357.454 1.090 30 50 FDEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(=O)C[C@H]2c1ccc2c(c1)OCO2 101348042 UXEIMEAPZOWINK-RBIVETJNSA-N 357.362 1.671 30 50 FDEA Cc1ccc(N2CCC[C@H](/N=C(/O)N3CC[C@H](c4nccn4C)C3)C2)nn1 328868627 OVXGVZFJAPMZHR-HOTGVXAUSA-N 369.473 1.891 30 50 FDEA Cc1nc(CN2CCC[C@@H](NCc3cnc4ccc(C#N)cn34)C2)no1 371722311 DNZWIIJOLQGIKY-OAHLLOKOSA-N 351.414 1.652 30 50 FDEA COc1cc([C@@H]2[C@@]3(C#N)C(N)=NC(OC)(OC)[C@@]23C#N)cc(OC)c1OC 15023376 XHGZCGWXHNUVAM-PVAVHDDUSA-N 372.381 1.147 30 50 FDEA CC(=O)c1c(C)nn([C@@H](C)CC(=O)N2CCn3nc(C#N)cc3C2)c1C 299796403 MUVLGSXRQDTAKS-NSHDSACASA-N 354.414 1.764 30 50 FDEA CC(=O)OC[C@]12CCC(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@]12CO2 5757732 AUGQEEXBDZWUJY-NMAPUUFXSA-N 366.410 1.125 30 50 FDEA biogenic,in-vitro C#CCCC1(CCNC(=O)c2ccc(CN3CCNC(=O)C3)cc2)N=N1 2325887302 FBEPXXNJZSGPNQ-UHFFFAOYSA-N 353.426 1.314 30 50 FDEA N#Cc1cn(CCOC(=O)c2cccc(C(F)(F)F)c2)c(=O)nc1O 1397129 LIRQVNQODGKWMK-UHFFFAOYSA-N 353.256 1.696 30 50 FDEA C=CCc1cc(C(=O)N2C[C@@H]3CN(CC)C[C@]3(C(=O)O)C2)ccc1OC 249691947 MANKULBOCHACBQ-JXFKEZNVSA-N 358.438 1.902 30 50 FDEA CN1C(=O)C(Cc2cccc(B3OC(C)(C)C(C)(C)O3)c2)C(=O)N(C)C1=O 169974958 SSIKHIPCXSOJNG-UHFFFAOYSA-N 372.230 1.195 30 50 FDEA C#CCCC1(CCC(=O)N2C[C@H](c3cnn(C)c3)C[C@@H](C(=O)O)C2)N=N1 952876866 ZNQIUWOIAVQMRR-ZIAGYGMSSA-N 357.414 1.793 30 50 FDEA N#Cc1cccnc1N1CCC(NS(=O)(=O)NCc2ccccc2)CC1 72144217 DRZPMDMTNGVYDN-UHFFFAOYSA-N 371.466 1.546 30 50 FDEA COCc1ncc(-c2c(C#N)c(N)nc3c2CN(c2ncccn2)CC3)cn1 72149167 RNDSYKVUZLUDRB-UHFFFAOYSA-N 374.408 1.492 30 50 FDEA Cc1c(C#N)c2ccccc2n1CC(=O)N1C[C@H]2C[C@H](O)[C@@H](O)C[C@H]2C1 244626589 FONGIYIXMVXLLV-FTUNRGFVSA-N 353.422 1.412 30 50 FDEA C=CCn1nc(C)c(C(=O)N2C[C@@H](CC(=O)O)[C@@H](c3cnn[nH]3)C2)c1C 1076115115 BITUZHXSELOZAE-OLZOCXBDSA-N 358.402 1.135 30 50 FDEA Cc1nc(C#N)c(N2CCC(C(=O)N3CCN(CC4CC4)CC3)CC2)o1 170607940 QYYDDSXBZTUOEN-UHFFFAOYSA-N 357.458 1.625 30 50 FDEA C=CCN1C[C@H](C(=O)N2CCCN(Cc3csc(C)n3)CC2)CC1=O 1772706160 XZHSCPHPQCUEKO-OAHLLOKOSA-N 362.499 1.520 30 50 FDEA CN(C)c1nc(O)c2c(n1)[C@]1(CCCN(c3ncccc3C#N)C1)CC2 1857700509 DBZACCWTGLKGAU-LJQANCHMSA-N 350.426 1.999 30 50 FDEA N#Cc1ccc(N2C(=O)C[C@H](N3CCO[C@H](c4ccco4)C3)C2=O)cc1 246390677 SITGCNNATVXOMN-RDJZCZTQSA-N 351.362 1.857 30 50 FDEA C#CCCC1(CCNC(=O)c2ccc3c(c2)S(=O)(=O)NC(=O)N3)N=N1 2325887286 BJJJBLODBGJCHQ-UHFFFAOYSA-N 361.383 1.206 30 50 FDEA C=CCN1C[C@@H](C(=O)N2CCCn3nc(CCC(=O)O)cc3C2)CCC1=O 72418631 POVKVOIILDKMRZ-AWEZNQCLSA-N 374.441 1.057 30 50 FDEA C=CCC[C@H](NC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C(=O)O 262781648 BBWUBWZEJKRPSU-JSGCOSHPSA-N 374.393 1.346 30 50 FDEA N#Cc1ccccc1S(=O)(=O)N(Cc1ccncc1)C[C@@H]1CCC(=O)N1 952970747 SYFFZUJAHSNLHR-INIZCTEOSA-N 370.434 1.423 30 50 FDEA CO[C@@H]1[C@H]2C[C@@H]3CN(/C(O)=N/C[C@@H]4CCO[C@H]4c4ccnn4C)[C@@H]1[C@H]3C2 329534632 YTWRKNCDLDHKIL-PXQKYZCASA-N 360.458 1.767 30 50 FDEA Cc1nc(CCNC(=O)C2CCN(c3c(F)cc(C#N)cc3F)CC2)n[nH]1 2325728296 OFTDFVBKXUHVTB-UHFFFAOYSA-N 374.395 1.838 30 50 FDEA C#CCCC1(CCC(=O)NCC(=O)Nc2ccc(-n3nccn3)cc2)N=N1 2325900432 YTMOTICUBFRGDO-UHFFFAOYSA-N 365.397 1.678 30 50 FDEA Cc1ccoc1C(=O)N1CC[C@@H](CNC(=O)c2cccc(C#N)c2)[C@H](O)C1 72429218 ZQVOPCPEODWOBJ-DLBZAZTESA-N 367.405 1.713 30 50 FDEA N#Cc1ccc(CNc2cc([C@H]3CCOC3)nc(N3CC(O)C3)n2)cc1 426719918 MKLZWBDMALTQLY-HNNXBMFYSA-N 351.410 1.645 30 50 FDEA C=CCN1CC2(CCC1=O)CCN(C[C@@H]1CCCS(=O)(=O)C1)CC2 92028853 BAOUCICDVKBBBS-INIZCTEOSA-N 354.516 1.702 30 50 FDEA C=CCN1C[C@H]2CN(C(=O)Cc3csc(C(C)=O)c3)C[C@@]2(C(=O)O)C1 1565511902 VWIYQLJBIBJBLP-KSSFIOAISA-N 362.451 1.524 30 50 FDEA Cc1onc(C(=O)N[C@H]2COCC[C@@H]2Oc2ccc(C#N)cc2)c1CO 1565527479 ISCGMHDXIXWTPY-HOTGVXAUSA-N 357.366 1.313 30 50 FDEA CCN1CCN(S(=O)(=O)Cc2cccc(C#N)c2)C[C@@H]1c1ncc[nH]1 328626197 LMCZEQPQEFDVRO-MRXNPFEDSA-N 359.455 1.490 30 50 FDEA C=C(C)Cn1c(=O)c2c(nc3n(-c4ccccc4N)c(C)cn23)n(C)c1=O 9059865 FRMPLEHHNGYSAG-UHFFFAOYSA-N 364.409 1.605 30 50 FDEA CC(C)CN1CCN(C(=O)c2ccc(C#N)cc2)[C@H]2CS(=O)(=O)C[C@H]21 77378841 RKKAMDUWGUFEQS-SJORKVTESA-N 361.467 1.138 30 50 FDEA Cn1cc(CN/C(O)=N/C[C@@H]2CCc3nc(C(F)(F)F)cn3C2)cn1 328622837 ISGDBKDHQSTBRD-JTQLQIEISA-N 356.352 1.902 30 50 FDEA Cc1nc(CN2CCC[C@H](NCc3cnc4ccc(C#N)cn34)C2)no1 371722310 DNZWIIJOLQGIKY-HNNXBMFYSA-N 351.414 1.652 30 50 FDEA O/C(=N/Cc1cn2ccsc2n1)N1CCCC[C@@H]1CN1CCOCC1 329784109 VTBXFVKGNDDRID-OAHLLOKOSA-N 363.487 1.997 30 50 FDEA Cc1nnc(SCC(=O)N[C@@H]2CCOC[C@H]2Oc2ccc(C#N)cc2)o1 223662459 UIQFSFXNRGUXLM-HUUCEWRRSA-N 374.422 1.695 30 50 FDEA CCCc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1/C=N/N1CCN(C)CC1 19706498 HAIAAMJTFCGJAG-CPNJWEJPSA-N 372.429 1.608 30 50 FDEA C=CCn1c(C)cn2c3c(=O)n(CCc4ccccc4)c(=O)n(C)c3nc12 4251031 RRKPIHRYZUTCLP-UHFFFAOYSA-N 363.421 1.887 30 50 FDEA N#Cc1c(NC(=O)CSc2nc(N)cc(=O)[nH]2)sc2c1CCCC2 10491804 XCMFUQYVTWLQHZ-UHFFFAOYSA-N 361.452 1.895 30 50 FDEA C=CCN1C[C@H](C(=O)NCCc2nc(C)cc(C(F)(F)F)n2)CC1=O 65399293 FJNIRUGTFOFODG-LLVKDONJSA-N 356.348 1.497 30 50 FDEA N#Cc1ccc(S(=O)(=O)NC[C@@H]2CCn3ccnc3C2)cc1Cl 328628347 NQRSHBJYTVCPBW-LLVKDONJSA-N 350.831 1.949 30 50 FDEA Cn1ccc(C(=O)N[C@@H]2CCOC[C@H]2Oc2ccc(C#N)cc2)cc1=O 220405795 SIILABFCEKMTSE-IAGOWNOFSA-N 353.378 1.223 30 50 FDEA C[C@H]1C[C@@H](S(=O)(=O)N(CCN(C)C)Cc2cccc(C#N)c2)CCO1 295449448 PKJAHCHNDUCRDO-YJBOKZPZSA-N 365.499 1.819 30 50 FDEA CC(C)(O)C#Cc1ccc(C(=O)N2CCC(O)(c3ccccn3)CC2)o1 952967946 CXQVMVFXGYFXBY-UHFFFAOYSA-N 354.406 1.921 30 50 FDEA N#CC1(c2nc(CCn3cnc4ccccc4c3=O)no2)CCNCC1 2325853293 KXZPDOLNHYCXSG-UHFFFAOYSA-N 350.382 1.167 30 50 FDEA C=CCN(c1ccc(C(=O)Nc2ccccc2C(N)=O)cc1)S(C)(=O)=O 67602196 OKXNHYXKKATEDJ-UHFFFAOYSA-N 373.434 1.990 30 50 FDEA CC(=O)N1CCN(c2cccc(N=C(O)N3CCn4cncc4C3)c2)CC1 329730732 DGVWZFWFRIUBPN-UHFFFAOYSA-N 368.441 1.613 30 50 FDEA CS(=O)(=O)N1CC[C@@H](C/N=C(/O)c2cccnc2C(F)(F)F)C1 331023704 UPXVVYUQIYZOMN-VIFPVBQESA-N 351.350 1.687 30 50 FDEA C[C@H](NC(=O)N1CCN(Cc2ccc(C#N)cc2)CC1)c1cnn(C)c1 266483616 HZWMNEUUYBIGAV-HNNXBMFYSA-N 352.442 1.880 30 50 FDEA CN(C[C@H](O)c1ccc(C#N)cc1)C(=O)Nc1cn([C@@H]2CCOC2)nn1 1875405245 BESNXOIPHCCWKQ-CABCVRRESA-N 356.386 1.308 30 50 FDEA C#CCCC1(CCNC(=O)c2ccnc3c(C(=O)OCC)cnn23)N=N1 2325893703 USBXYNTXRRBGMF-UHFFFAOYSA-N 354.370 1.601 30 50 FDEA Cc1nc[nH]c1[C@H]1c2nc[nH]c2CCN1Cc1cc(C#CCO)cs1 67856748 ITOMCBXCDQUDKA-SFHVURJKSA-N 353.451 1.994 30 50 FDEA C[C@H]1CN(/C(O)=N/[C@@H](c2cccnc2)C2CC2)CCN1S(C)(=O)=O 329517768 ZDQNMVSBDARDIF-SWLSCSKDSA-N 352.460 1.412 30 50 FDEA N#Cc1ccc(O[C@H]2CCOC[C@@H]2NC(=O)CCc2cc(O)no2)cc1 1565506670 JINHYCGJNMACPI-HOTGVXAUSA-N 357.366 1.537 30 50 FDEA N#Cc1cccnc1N1CCC(NC(=O)COC[C@@H]2CCCCO2)CC1 218951019 ROLLWUZHBCVVJD-KRWDZBQOSA-N 358.442 1.624 30 50 FDEA CCn1cc(CN2CCC3(CC2)C[C@H](C(=O)O)N(C(C)=O)C3)cc1C#N 91644831 IQNSZHXRUQYDNW-QGZVFWFLSA-N 358.442 1.667 30 50 FDEA C=CCN1CCN(C(=O)Nc2ccc(S(=O)(=O)NCCC)cc2)CC1 96151997 UOLJAJZBLBKFFB-UHFFFAOYSA-N 366.487 1.710 30 50 FDEA C[C@H]1CC[C@H](C)N1[C@@H](C)C(=O)N1CCN(c2nccnc2C#N)C[C@H]1C 298057761 HOXSFSWZCJROLN-JONQDZQNSA-N 356.474 1.647 30 50 FDEA CN(C)C(=O)CN1C[C@@H]2CC[C@H](C1)CN2C(=O)Nc1cccc(C#N)c1 1073324640 GBHSGPHQCBNBRW-WBVHZDCISA-N 355.442 1.575 30 50 FDEA C#CCCC1(CCNC(=O)[C@H](Cc2cccc(F)c2)n2nnnc2C)N=N1 2325891227 ZFEBIVJYWLJPSB-INIZCTEOSA-N 369.404 1.986 30 50 FDEA CO[C@H]1C[C@H](c2nc(C)no2)N(/C(O)=N/Cc2c(C)cc(C)nc2O)C1 330173535 HKSHTPOCCLMIQS-GXTWGEPZSA-N 361.402 1.971 30 50 FDEA Cc1nsc(NC(=O)N[C@@H]2CCCN(c3nccn(C)c3=O)C2)c1C#N 459562364 BGXTWTKKUBYHLV-LLVKDONJSA-N 373.442 1.207 30 50 FDEA N#C[C@@H]1CCCN(C(=O)c2cccc(S(=O)(=O)NCc3ccon3)c2)C1 97797747 ICVMWOXHPXFSMN-ZDUSSCGKSA-N 374.422 1.529 30 50 FDEA C[C@@H]1C[C@H]1C(=O)N1CCC[C@H]2CN(c3cnc(C#N)c(C#N)n3)CC[C@H]21 1875407912 KBEMVFYUXFYDJW-UMPJEAMMSA-N 350.426 1.693 30 50 FDEA CC(C)c1noc([C@H](/N=C(/O)[C@H]2CN(C)CCO2)C2CCOCC2)n1 328610566 IMTQNTPSUQVFCQ-ZIAGYGMSSA-N 352.435 1.948 30 50 FDEA CCc1nc2n(n1)C[C@@H](/N=C(/O)[C@H]1CCO[C@@H]1c1cnn(C)c1C)CC2 328613597 SPPKBBQAJCNJDW-DCGLDWPTSA-N 358.446 1.932 30 50 FDEA C=CCN1C[C@H](C(=O)N2CCCn3nc(CCC(=O)O)cc3C2)CCC1=O 72418630 POVKVOIILDKMRZ-CQSZACIVSA-N 374.441 1.057 30 50 FDEA N#Cc1ccc(NC(=O)NC2CCN(CC(=O)NC3CC3)CC2)c(F)c1 96166809 ZMWXRFJVUKIZHZ-UHFFFAOYSA-N 359.405 1.562 30 50 FDEA CC1(C)CC(=O)C([C@H](C2=C(O)CC(C)(C)CC2=O)[C@@H](O)CO)C(=O)C1 100006620 FWHOAFPFQCIKGL-WMLDXEAASA-N 352.427 1.731 30 50 FDEA N#Cc1ccc(-c2cccc(C(=O)N3CCN(Cc4nc[nH]n4)CC3)c2)cn1 426740386 GSFYDFJEUGPCOF-UHFFFAOYSA-N 373.420 1.696 30 50 FDEA N#Cc1cc2n(n1)CCCN(C(=O)NC[C@@H]1CC(=O)N(C3CCCC3)C1)C2 426538464 UIHKZWNDDVYDDV-AWEZNQCLSA-N 370.457 1.461 30 50 FDEA Cc1c(Cl)cccc1NN=C(C(=O)N1CCN(C)CC1)C(N)=S 254710108 IDFHCKYHQRVQAM-UHFFFAOYSA-N 353.879 1.476 30 50 FDEA C[C@@H](CO[C@@H]1CCOC1)NC(=O)N1CCN(Cc2ccc(C#N)cc2)CC1 267925830 OGAHLOCJOVABIQ-QFBILLFUSA-N 372.469 1.579 30 50 FDEA Cn1cc(C#N)cc1C(=O)N1CCO[C@H](c2ccnc(N3CCCC3)n2)C1 780003380 UQBUHJCGZPGHHG-KRWDZBQOSA-N 366.425 1.501 30 50 FDEA COCCN1CCC(C(=O)N2CCN(c3ccccc3C#N)CC2)CC1 97631895 ISFMYCVDDDJDMK-UHFFFAOYSA-N 356.470 1.565 30 50 FDEA N#Cc1ccc(N2CCN(C(=O)NC[C@H](CO)Cc3ccco3)CC2)cc1 670433827 DCJCORJWCCDKSP-QGZVFWFLSA-N 368.437 1.834 30 50 FDEA C=C1C[C@H](OC(=O)/C(C)=C/CO)[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@H]1C=C[C@@]2(C)O 13326481 HCGYMFPNEDDKQY-UNCZMAMOSA-N 360.406 1.448 30 50 FDEA biogenic,in-vitro C[C@@H](O)CN(C)S(=O)(=O)c1cc(Br)c(C#N)cc1F 253428633 KISYPALUUAUOPH-SSDOTTSWSA-N 351.197 1.461 30 50 FDEA O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1cc([N+](=O)[O-])ccc1O)[C@@H]1C[C@@H]31 239203480 SKYKGDXCMYRMOX-JKPJVAMOSA-N 353.334 1.687 30 50 FDEA N#Cc1cccc(NC(=O)N2CCC3(CCC(=O)N(CC(=O)O)C3)CC2)c1 92003854 FONCSQFCJXXIDB-UHFFFAOYSA-N 370.409 1.879 30 50 FDEA COc1cc(/C=N/N=C2\NC(=O)[C@H](CC(=O)O)S2)cc(OC)c1OC 5061362 GRZBITUAWOJSNW-JRUYLCMPSA-N 367.383 1.109 30 50 FDEA C=C(C)[C@@H]1CC=C(CN2CCC(n3cc(C(=O)NCCO)nn3)CC2)CC1 11788745 FISZPDQPMOKOTI-QGZVFWFLSA-N 373.501 1.940 30 50 FDEA C#CCN(C(=O)C[C@@H]1C(=O)NCCN1Cc1cccnc1)C1CCCCC1 19798859 NWVQCLXFYQSDGL-LJQANCHMSA-N 368.481 1.567 30 50 FDEA C=C(C)COc1cccc(CNC[C@@H]2CN(S(C)(=O)=O)CCO2)c1 55167444 QFRPQOQYCOFUOP-QGZVFWFLSA-N 354.472 1.392 30 50 FDEA COc1ccc([C@H](CC(=O)N2CCN3C(=O)CC[C@H]3C2)/N=C(/C)O)cc1 329011988 DWWRRCNOPZJVHM-RDJZCZTQSA-N 359.426 1.936 30 50 FDEA C[C@@H]1CN(S(=O)(=O)c2ccc(C#N)nc2)c2ccccc2N(C)C1=O 365571410 IFXPAJAWIOABMD-GFCCVEGCSA-N 356.407 1.761 30 50 FDEA CNC(=O)c1ccn([C@H]2CCCN(CCOc3cccc(C#N)c3)C2)n1 275521667 BNBYJWAMZNDMFJ-INIZCTEOSA-N 353.426 1.830 30 50 FDEA Cc1cc(C(=O)N2CCCN(c3nc(=N)c(C#N)c[nH]3)CC2)cc(C)n1 1775978613 ATDUJLRPRBXQRY-UHFFFAOYSA-N 351.414 1.125 30 50 FDEA COc1cc([C@@H]2NC(=S)NC(C)=C2C(C)=O)ccc1O[C@@H](C)C(=O)O 5027733 HGIPQVZBQCEDCA-BONVTDFDSA-N 364.423 1.929 30 50 FDEA N#C[C@H]1C(=O)N=C2NC(N3CCCCC3)=NC(O)=C2[C@H]1c1cccnc1 57531197 KITLSNSDVATFGU-OLZOCXBDSA-N 350.382 1.458 30 50 FDEA O=C(OCc1ccc([N+](=O)[O-])cc1)ON1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O 100012608 JQPBWZAECBQIKQ-WVKUQDAKSA-N 358.306 1.970 30 50 FDEA Cc1ncc2c(c1C#N)CCN(C(=O)c1cc3n(n1)CCCN(C)C3)C2 65534098 DPSSJJWWCHHOOC-UHFFFAOYSA-N 350.426 1.492 30 50 FDEA CN1CCN(c2nc3c(cc2C#N)CCCC3)C[C@]12CCNC(=O)CC2 219595250 GPCJNQVISPSMLV-FQEVSTJZSA-N 353.470 1.623 30 50 FDEA CCC[C@]1(CO)CCN(C(=O)c2ccc(C#CC(C)(C)O)cc2)C[C@H]1O 1529167497 MATFXFPGOUEIHW-WIYYLYMNSA-N 359.466 1.795 30 50 FDEA C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]34O[C@H]4C[C@]2(C)[C@]1(O)C(=O)CO 118916940 GBDXNHBVYAMODG-KEYUMRDKSA-N 372.461 1.964 30 50 FDEA COCCN1CCC[C@]2(CCCN2C(=O)c2cc(F)cc(C#N)c2)C1=O 2356141219 YLMGDUNZSOEAOC-IBGZPJMESA-N 359.401 1.941 30 50 FDEA CS(=O)(=O)C[C@@H]1CCCN(/C(O)=N/C[C@@H]2CCCCN2C2CC2)C1 330313390 XEJHWQJNCIIBGK-ZBFHGGJFSA-N 357.520 1.674 30 50 FDEA C[C@H](CNC(=O)C1(C#N)CCNCC1)c1ccncc1Br 2325799656 NJILLIRXYPNCKW-LLVKDONJSA-N 351.248 1.957 30 50 FDEA O=C(C1=C(N2CCOCC2)c2ccccc2S(=O)(=O)N1)c1ccccc1 1253945 SGNBASOWWJAIKH-UHFFFAOYSA-N 370.430 1.862 30 50 FDEA CCC(CC)[C@H](C/N=C(/O)[C@H]1CCCS(=O)(=O)C1)N1CCOCC1 328592555 AJUVGKYUHRUWPP-HOTGVXAUSA-N 360.520 1.905 30 50 FDEA CO[C@@H]1O[C@@H]2C[C@@H](c3ccccc3)O[C@@H]2[C@H](OS(C)(=O)=O)[C@H]1N=[N+]=[N-] 257347613 MUSCQDNHHLDDOY-MZHQWRCYSA-N 369.399 1.912 30 50 FDEA N#Cc1ncn(CC(=O)N[C@H]2CCN(c3ccc(Cl)cc3Cl)C2)n1 191807998 XMTKXTXCVQACMS-NSHDSACASA-N 365.224 1.852 30 50 FDEA CC(C)c1ccc(C#N)c(N2CCCN(C(=O)[C@@H]3CCC(=O)NC3)CC2)n1 1772816522 SZGKCCCIALBPMZ-MRXNPFEDSA-N 369.469 1.642 30 50 FDEA O=C1CNC(=O)/C1=C\N1CCN(C(c2ccccc2)c2ccccc2)CC1 13771914 IWXDFRSDUCVTJS-MNDPQUGUSA-N 361.445 1.976 30 50 FDEA CNC(=O)[C@H]1CN(c2c(Br)cc(Cl)cc2C#N)CCO1 225653206 APSODNYCDZWKNO-LLVKDONJSA-N 358.623 1.925 30 50 FDEA CC(=O)NCc1cc(O[C@H]2CCN(c3cc(C)ncc3C#N)C2)ccn1 886079487 CKLDMZQMRXEYEO-SFHVURJKSA-N 351.410 1.951 30 50 FDEA Cc1ccc(S(=O)(=O)O[C@H]2CO[C@@H]3[C@@H](Br)CO[C@H]23)cc1 114887816 LYUMSFVURGTNGM-WUHRBBMRSA-N 363.229 1.630 30 50 FDEA COc1nc2ccn(CCCn3c(C)cccc3=O)c(=O)c2cc1C#N 67727013 DVGBCDHSERTRTO-UHFFFAOYSA-N 350.378 1.837 30 50 FDEA Cn1cnnc1Sc1ccc(-c2c(C#N)c(N)nc3c2C[C@H](N)CC3)o1 71615209 CDENKSMHSXBXBZ-SECBINFHSA-N 367.438 1.891 30 50 FDEA CS(=O)(=O)NCc1cc2n(n1)CCCN(Cc1ccc(C#N)cc1)C2 82097154 NQKXAJMKYOJGBF-UHFFFAOYSA-N 359.455 1.210 30 50 FDEA N#Cc1cccnc1N1CCN(C(=O)[C@H]2CC(=O)OC23CCCCC3)CC1 97742718 JSYXVQKECNQOQT-MRXNPFEDSA-N 368.437 1.868 30 50 FDEA CNC(=O)[C@@H]1CC(=O)N(C2CN(c3nc(C(C)(C)C)ccc3C#N)C2)C1 888098914 MYMKDBCBCHOLTN-CYBMUJFWSA-N 355.442 1.034 30 50 FDEA CN1CCN(C(=O)C(F)(F)[C@@]2(F)OC(F)(F)C(F)(F)C2(F)F)CC1 3136438 OGPVSLKWGPODPR-SNVBAGLBSA-N 374.203 1.955 30 50 FDEA N#C[C@H]1C(=O)N=C2NC(N3CCCCC3)=NC(O)=C2[C@@H]1c1ccncc1 57531202 ARCKKUFVHZRWBQ-CHWSQXEVSA-N 350.382 1.458 30 50 FDEA C[C@H]1CN(c2ccc(C#N)cc2)C(=O)CN1C(=O)CCN1CCCCC1 82108224 XNRHWXBDTGEFCV-INIZCTEOSA-N 354.454 1.998 30 50 FDEA Cn1cc([C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3C#N)CCO2)cn1 267584916 ZYRYHZGUYQCGQC-CQSZACIVSA-N 366.830 1.707 30 50 FDEA CCc1nnc(N[C@H]2CCCN(c3nccn(C)c3=O)C2)c(C#N)c1CC 275783187 YSZSLGZPQKMYQM-ZDUSSCGKSA-N 367.457 1.648 30 50 FDEA C=CCn1c(CN2CCC3(CC2)C(=O)NCCN3C)nc2ccccc21 67772233 WBQZIKOBVYXTEE-UHFFFAOYSA-N 353.470 1.619 30 50 FDEA Cn1cc(C/N=C(/O)N2CCO[C@@H](c3ccnc(N4CCCC4)n3)C2)cn1 328645513 ZSTCALGCKRQMRJ-MRXNPFEDSA-N 371.445 1.298 30 50 FDEA N#Cc1cccc(CS(=O)(=O)N2CC[C@@](O)(c3nc(C4CC4)no3)C2)c1 275306653 NJLBOZWNIHFQCG-KRWDZBQOSA-N 374.422 1.242 30 50 FDEA CC(C)(O)C#Cc1cccc(C(=O)N2CCC[C@@H](CS(C)(=O)=O)C2)c1 1506397234 SBDYHTODLSFMCR-MRXNPFEDSA-N 363.479 1.706 30 50 FDEA C=CCN1C[C@@]2(C(=O)O)CN(Cc3cc4c(cc3C)OCO4)C[C@H]2C1=O 72436404 HINOONSUDSMNHA-LIRRHRJNSA-N 358.394 1.255 30 50 FDEA CN(C)C(=O)NCc1cc2n(n1)CCCN(Cc1ccc(C#N)cc1)C2 82107767 MDHSNJNWUHGAFU-UHFFFAOYSA-N 352.442 1.932 30 50 FDEA N#Cc1cccc(S(=O)(=O)N[C@@H]2CCOC[C@H]2Oc2ccccn2)c1 220435010 SUFUFHJFEHPADP-HZPDHXFCSA-N 359.407 1.468 30 50 FDEA Clc1ccc(C#CCN2CCN(c3ccc4nncn4n3)CC2)cc1 177128835 HDZABJBXBKOGGO-UHFFFAOYSA-N 352.829 1.951 30 50 FDEA C#CCOCCNC(=O)[C@@H](NC(=O)c1cc(OC)cc(OC)c1)C(C)C 170594204 RTQIDAKBFKQFTB-KRWDZBQOSA-N 362.426 1.224 30 50 FDEA C#CCCC1(CCC(=O)NCc2ccc(N3CCNC(=O)C3)c(F)c2)N=N1 2325892620 UMLNQDFOMYSZEI-UHFFFAOYSA-N 371.416 1.734 30 50 FDEA Oc1ccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1O 4974103 MMEKHWLCJASBAK-XDHOZWIPSA-N 369.429 1.929 30 50 FDEA N#CCCN(C(=O)CCC(=O)NCCN1CC2(COC2)C1)c1ccccc1 2325766834 KIIQXIWBBHUAPW-UHFFFAOYSA-N 370.453 1.162 30 50 FDEA COC(=O)[C@@]12COC[C@@H]1CN(C(=O)Cn1c(C)c(C#N)c3ccccc31)C2 2356148495 AWTBDFSHXHWUNI-XOBRGWDASA-N 367.405 1.469 30 50 FDEA C=CCN(C(=O)Cc1ccc2c(c1)OCO2)[C@]1(C)CCS(=O)(=O)C1 67947514 FDLATFFATWVMMN-QGZVFWFLSA-N 351.424 1.550 30 50 FDEA CNCc1cn(C[C@@H]2CCCN(C(=O)Nc3ccc(C#N)cc3)C2)nn1 23250959 OGEYPRHHOCOTAP-OAHLLOKOSA-N 353.430 1.813 30 50 FDEA N#Cc1ccc(O[C@@H]2COCC[C@H]2NC(=O)Cn2ccc(=O)cc2)cc1 219310241 KNNZRPAKQOLFPN-QZTJIDSGSA-N 353.378 1.073 30 50 FDEA CN1CCC[C@]2(C(=O)O)CCN(S(=O)(=O)c3cccc(C#N)c3)C[C@@H]12 1704306513 VMQAAMLPUSTVRV-WBVHZDCISA-N 363.439 1.118 30 50 FDEA COc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O 14852066 NEQZWEXWOFPKOT-BYRRXHGESA-N 362.378 1.600 30 50 FDEA investigational Cc1cc(N=C(O)CN[C@@H]2CC(=O)N(C)[C@H]2c2c(C)nn(C)c2C)on1 328641423 XWGRBJMWRBALJV-SJKOYZFVSA-N 360.418 1.483 30 50 FDEA CS(=O)(=O)C[C@@H]1CCCN(/C(O)=N/C[C@H]2CCCCN2C2CC2)C1 330313389 XEJHWQJNCIIBGK-GDBMZVCRSA-N 357.520 1.674 30 50 FDEA C#CCN(CC=C)Cc1cccc(OC)c1OC[C@@H](O)CN1CCOCC1 95508631 FMXSYEZPRUUPRN-IBGZPJMESA-N 374.481 1.388 30 50 FDEA Cc1ccc(-n2nc(C)c(C(=O)NCC(=O)NCC3(C#N)CC3)n2)c(C)c1 170598018 BJPUWCOOKURXFJ-UHFFFAOYSA-N 366.425 1.342 30 50 FDEA C=CCNCc1cc(OC)ccc1OC[C@H](O)CN1CCC(O)CC1 11879410 BIJCCQFPVOZBGY-QGZVFWFLSA-N 350.459 1.167 30 50 FDEA C=CCc1cc(/C=C2/C(=O)NC(=S)N(CC=C)C2=O)cc(OC)c1O 15722739 IPNRWLOWGXVMIO-LCYFTJDESA-N 358.419 1.942 30 50 FDEA C#CCCC1(CCC(=O)NCCS(=O)(=O)N2CCc3ccccc32)N=N1 2325886063 IGINHVNMFQQEIG-UHFFFAOYSA-N 374.466 1.851 30 50 FDEA C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2[C@@H](O)C[C@]2(C=O)[C@H](C(=O)CO)CC[C@H]12 253495743 PQSUYGKTWSAVDQ-QWVKJRFASA-N 360.450 1.846 30 50 FDEA C=CCNC(=O)CN1CCCN(C(=O)c2ccc3ccn(C)c3c2)CC1 1772703642 PBPMHMCCEPQKQQ-UHFFFAOYSA-N 354.454 1.628 30 50 FDEA CN(C)CCC1(C)CN(C(=O)c2cccc(-n3ncc(C#N)c3N)c2)C1 2325802452 ICLBNJDKPWJTQS-UHFFFAOYSA-N 352.442 1.740 30 50 FDEA COc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCCC(=O)O)cc1OC 20113203 BRIZTIAFIXCVRV-INIZCTEOSA-N 363.366 1.853 30 50 FDEA biogenic C[C@@H]1CN(c2ccc(C#N)cc2)C(=O)CN1C(=O)CCN1CCCCC1 82108223 XNRHWXBDTGEFCV-MRXNPFEDSA-N 354.454 1.998 30 50 FDEA Cn1cnnc1SCC(=O)N[C@@H]1CCOC[C@H]1Oc1ccc(C#N)cc1 223441918 PCXMNTAAJWISPR-HUUCEWRRSA-N 373.438 1.132 30 50 FDEA Cn1cnnc1SCC(=O)N[C@H]1CCOC[C@@H]1Oc1ccc(C#N)cc1 1565528988 PCXMNTAAJWISPR-GJZGRUSLSA-N 373.438 1.132 30 50 FDEA COCCC(=O)N1CCN(C(=O)CCCCOc2cccc(C#N)c2)CC1 170609936 WRFPZVOFMJHHIT-UHFFFAOYSA-N 373.453 1.815 30 50 FDEA CCCOCC(=O)N1CCC[C@]2(C1)CN(c1cc(C#N)ccn1)CC[C@H]2O 1857684701 ZBIQKLGONHIHDB-YLJYHZDGSA-N 372.469 1.560 30 50 FDEA CC1(C)OB(c2ccc(S(=O)(=O)N3CCC(=O)CC3)cc2)OC1(C)C 170006275 YOEAZLUCQBVTFC-UHFFFAOYSA-N 365.260 1.339 30 50 FDEA COCCN1C[C@]2(CCCN(C(=O)c3ccc(C#N)nc3)C2)CCC1=O 77377286 ATUXKETZWRILDE-IBGZPJMESA-N 356.426 1.444 30 50 FDEA N#Cc1cccnc1N1CCC(NC(=O)CCc2csc(N)n2)CC1 252495496 ORVJBAZGKUADRZ-UHFFFAOYSA-N 356.455 1.710 30 50 FDEA C=CCN(C(=O)c1cn(C2CCCCC2)nn1)[C@H]1CCS(=O)(=O)C1 12303448 NEPWBUKEQRXHQE-AWEZNQCLSA-N 352.460 1.599 30 50 FDEA Cc1cc(C#N)nc(N2CCN(C(=O)c3cncn3C(C)C)C[C@H]2C)n1 1875359382 BOPNNHCOCXSGRO-CQSZACIVSA-N 353.430 1.785 30 50 FDEA CN(C)c1nccc([C@@H]2CN(S(=O)(=O)c3ccccc3C#N)CCO2)n1 372401656 PYUQCWSKNVXDSU-HNNXBMFYSA-N 373.438 1.176 30 50 FDEA C[C@]12C[C@@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@]2(O)C(=O)CO 90716765 JYGXADMDTFJGBT-UZSPEORTSA-N 362.466 1.782 30 50 FDEA N#C[C@H]1CCCN(C(=O)c2cccc(S(=O)(=O)NCc3ncc[nH]3)c2)C1 97244115 GTYJYLUWNWQGLH-CYBMUJFWSA-N 373.438 1.264 30 50 FDEA C=CCN(C(=O)Cc1ccc2c(c1)OCO2)[C@@]1(C)CCS(=O)(=O)C1 67947513 FDLATFFATWVMMN-KRWDZBQOSA-N 351.424 1.550 30 50 FDEA C=CCN(CC=C)C(=O)C[C@H]1C(=O)NCCN1Cc1ccc(OCC)cc1 12589058 RKWODCXPRHDFRN-IBGZPJMESA-N 371.481 1.976 30 50 FDEA N#Cc1ccccc1N1CCN(C(=O)c2n[nH]c(=O)c3ccccc23)CC1=O 82097475 XGGLVADZJBKQIG-UHFFFAOYSA-N 373.372 1.284 30 50 FDEA C=CCNCc1cc(OC)ccc1OC[C@@H](O)CN1CCC(O)CC1 11879409 BIJCCQFPVOZBGY-KRWDZBQOSA-N 350.459 1.167 30 50 FDEA CN1CCN(C/C(O)=N/[C@@]2(Cc3ccc(Cl)cc3)CCOC2)CC1=O 328698932 HXATYAFXADQIJX-GOSISDBHSA-N 365.861 1.772 30 50 FDEA Cn1c2c(c(=O)[nH]c1=O)[C@@H](c1ccc(O)cc1)C1=C(N2)c2ccccc2C1=O 1172937 WMMNWMKJPGFUDL-AWEZNQCLSA-N 373.368 1.944 30 50 FDEA COc1ccccc1[C@H](C/N=C(/O)N[C@@H]1CC(=O)N(C)C1)N1CCCCC1 329923276 IJPFHXAJRPKXQT-WBVHZDCISA-N 374.485 1.957 30 50 FDEA C=CCC[C@H](NC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C(=O)O 262781649 BBWUBWZEJKRPSU-OCCSQVGLSA-N 374.393 1.346 30 50 FDEA N#Cc1c(Br)cccc1S(=O)(=O)N[C@@H]1CCCCNC1 333889786 WUOIBXDIVJFZDW-SNVBAGLBSA-N 358.261 1.741 30 50 FDEA N#C[C@]12C(N)=NC3(OCCO3)[C@@]1(C#N)[C@@H]2c1ccc(Br)cc1 15319194 JQMUECXOAWSZJB-XBFCOCLRSA-N 359.183 1.638 30 50 FDEA N#Cc1ccc(O[C@H]2COCC[C@@H]2NC(=O)CN2CCCCC2=O)cc1 1565513357 LYPYWUGFKCLUNW-IRXDYDNUSA-N 357.410 1.223 30 50 FDEA CCn1cc([C@@H]2CN(S(=O)(=O)Cc3cccc(C#N)c3)CCO2)cn1 189220176 TWDQHHXMJQYILI-KRWDZBQOSA-N 360.439 1.678 30 50 FDEA COc1ccc(Br)c(CN(CC#N)S(=O)(=O)N(C)C)c1 331235180 DWMUJTJFXZTIDE-UHFFFAOYSA-N 362.249 1.590 30 50 FDEA C#CCN(C(C)=O)c1cccc(C(=O)Nc2c(C(N)=O)n[nH]c2C(C)C)c1 1875265837 YIQFMURBSQABPF-UHFFFAOYSA-N 367.409 1.870 30 50 FDEA CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O 2584388 YHZUOMRURVTBMO-AWEZNQCLSA-N 362.382 1.935 30 50 FDEA C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(CO)[C@@H](C(=O)CO)CC[C@@H]12 4095550 HFSXHZZDNDGLQN-ZVIOFETBSA-N 362.466 1.639 30 50 FDEA endogenous,in-man CCN1CCN(C(=O)c2cccc(-c3ccnc(OC)c3C#N)c2)CC1=O 299758633 KAFSXEFPSMLFDJ-UHFFFAOYSA-N 364.405 1.933 30 50 FDEA CN(CC(=O)N[C@H]1CCCN2CCSC[C@H]12)c1ccc(C#N)cc1F 2325774345 POKPQYISZIOKTD-DOTOQJQBSA-N 362.474 1.830 30 50 FDEA N#C[C@H]1C(=O)N=C(N2CCN(c3ccccc3F)CC2)NC12CCCC2 9061064 ATGNLOUPTQGNME-AWEZNQCLSA-N 355.417 1.886 30 50 FDEA Cc1[nH]c(=O)c(C#N)cc1C(=O)N[C@@H]1CCOC[C@H]1OCc1cscn1 223406285 STYVRGOVUPDBSV-HUUCEWRRSA-N 374.422 1.116 30 50 FDEA C=CCn1c(SCC[C@H]2CCS(=O)(=O)C2)nnc1C1CCNCC1 426490014 HPAWJRSPFAAVHA-ZDUSSCGKSA-N 370.544 1.848 30 50 FDEA N#CC1(c2ccccc2)CCN(C(=O)Cn2ncn3cccc3c2=O)CC1 826688484 GJSPZOPNBUTEQQ-UHFFFAOYSA-N 361.405 1.580 30 50 FDEA C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@@H](NCC(C)C)C2 14747292 VULFPWASXPLPBQ-MRXNPFEDSA-N 359.518 1.560 30 50 FDEA C=C(C)CNC(=O)C[C@H]1COc2ccc(C(=O)NCCOC)cc2N1C 71479561 JFZSXXKSYFFKFE-HNNXBMFYSA-N 361.442 1.342 30 50 FDEA C=CCN1CC[C@]2(CCC1=O)CN(C(=O)CCc1cn[nH]c1)CCN2C 91933045 HFUFFLYUGPTQBC-LJQANCHMSA-N 359.474 1.054 30 50 FDEA Cc1nc(O)nc(O)c1CC(=O)N1CCC(C#N)(c2ccccc2)CC1 952966108 HTJLNKCQZSFJDI-UHFFFAOYSA-N 352.394 1.823 30 50 FDEA COCCN1C(=O)C[C@@H](CNc2cnc(C#N)cn2)[C@@H]1c1cnn(C)c1C 275276980 JXAUJVPLRQJWKY-SCLBCKFNSA-N 369.429 1.038 30 50 FDEA CC(=O)C1=C(O)C(=O)N(CCN2CCNCC2)[C@H]1c1ccccc1Cl 22790978 AKLDENQIGYRSPJ-INIZCTEOSA-N 363.845 1.530 30 50 FDEA CC(C)=CCO[C@H]1CCOC[C@H]1NS(=O)(=O)c1ccccc1C#N 218130244 MESZXQFNGQBQGR-CVEARBPZSA-N 350.440 1.977 30 50 FDEA COC(CNC[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@@H]21)OC 230063863 QYBZORASFQWCSU-MBLOEGTOSA-N 353.459 1.722 30 50 FDEA biogenic Cc1cc(C(=O)N2CCCN(Cc3cc(C#N)n(C)c3C)CC2)nc(C)n1 1772809128 NAMDIOHMQNNVOW-UHFFFAOYSA-N 366.469 1.960 30 50 FDEA C[C@@H]1O[C@H](C)Cc2c(C(=O)N3CCN(c4ccc(C#N)cn4)CC3)n[nH]c21 1857529053 IMVCJZYDAJYFJM-OLZOCXBDSA-N 366.425 1.661 30 50 FDEA CO[C@@H]1C[C@H](CNc2cnccc2C#N)N(c2cc(N(C)C)ncn2)C1 952887329 NTCZINGNEMIHIX-HUUCEWRRSA-N 353.430 1.515 30 50 FDEA C=CCn1nc(C(=O)O)c2c1CC[C@H](N1CCN(C(=O)OCC)CC1)C2 67786842 BJCCZLRFDDWLJS-ZDUSSCGKSA-N 362.430 1.399 30 50 FDEA C[C@@H]1CN(C(C)(C)C#CC#CC(C)(C)N2CC[C@H](O)[C@H](C)C2)CC[C@@H]1O 4753524 CWZZDRLMJRGFCW-ZRNYENFQSA-N 360.542 1.956 30 50 FDEA CN1CC[C@H](N2CCC(/N=C(/O)c3cc(-c4cccnc4)on3)CC2)C1=O 329181050 OALGEPYKFQVHSV-INIZCTEOSA-N 369.425 1.736 30 50 FDEA N#Cc1ccc(O[C@H]2COCC[C@@H]2NC(=O)CCCn2ccnc2)cc1 1565514568 NFBCCGITWWNHKT-ROUUACIJSA-N 354.410 1.888 30 50 FDEA C=CCS(=O)(=O)NCc1cccnc1N1CCN(c2ccccn2)CC1 11842934 XOPCDFVUOYUGQW-UHFFFAOYSA-N 373.482 1.409 30 50 FDEA C=C(C)Cn1c(N/N=C/c2ccc(OC)cc2)nc2c1c(=O)[nH]c(=O)n2C 4517950 HUSZPYNEKSSZRD-DJKKODMXSA-N 368.397 1.454 30 50 FDEA C=CCN(CC(=O)O)C(=O)N[C@H](c1ccccc1OC)c1nccn1C 888094370 OWDIJEHRBRLHAV-MRXNPFEDSA-N 358.398 1.800 30 50 FDEA C=CCn1c(-c2cccs2)cn2cc(C(=O)N3CC(O)C3)nc2c1=O 72473725 VMNWEQWIACNYSU-UHFFFAOYSA-N 356.407 1.227 30 50 FDEA Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NS(=O)(=O)CC1CCC1 165011292 XFKLIOUDNHMMBT-UHFFFAOYSA-N 351.428 1.042 30 50 FDEA CS(=O)(=O)N1CCC(C/N=C(/O)c2snc(O)c2Cl)CC1 328783014 NJGJKVXRVZKFBA-UHFFFAOYSA-N 353.853 1.478 30 50 FDEA N#C[C@]12C(N)=NC3(OCCO3)[C@@]1(C#N)[C@@H]2c1cccc(Br)c1 15321031 BRBSBPTUEICBIJ-XBFCOCLRSA-N 359.183 1.638 30 50 FDEA COc1cccc(C(=O)N2CCN(c3ccnc(OC)c3C#N)CC2)c1 77516625 LJLRTYDMHVMMKR-UHFFFAOYSA-N 352.394 1.933 30 50 FDEA CN1CCN(C(=O)C(=NNc2c(Cl)cccc2Cl)C(N)=S)CC1 254873981 VHUHJQPGEORRPG-UHFFFAOYSA-N 374.297 1.821 30 50 FDEA N#Cc1cc(C#N)c(SCC(=O)Nc2cccc(C(=O)O)c2)nc1N 216282638 PPCISXUAMULMHH-UHFFFAOYSA-N 353.363 1.836 30 50 FDEA C#CCCC1(CCC(=O)N2C[C@@H](N3CCCN(C(C)=O)CC3)[C@H](C)C2)N=N1 2325892491 OXQFHMTVQSGLBV-SJLPKXTDSA-N 373.501 1.743 30 50 FDEA N#Cc1ccc(N2CCC[C@H](N3CCN4C(=O)N=C(O)[C@H]4C3)C2=O)cc1 329471128 ZHYVGIIEHFIJGE-LSDHHAIUSA-N 353.382 1.130 30 50 FDEA N#Cc1ccc(S(=O)(=O)N2C[C@@H]3CC[C@H](C2)N(CC2CC2)C3=O)cc1 91770062 IRSYHYGAOZVCOH-JKSUJKDBSA-N 359.451 1.580 30 50 FDEA C=CCN1CC[C@@]2(CCC1=O)CN(C(=O)Cc1cccnc1)CCN2C 91932157 RFALFBRGZAMLHL-FQEVSTJZSA-N 356.470 1.335 30 50 FDEA C[C@@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43CO)[C@@]1(O)CC[C@H]2C(=O)CO 254364167 IHZNUELTEHEUJT-OHXCOFTBSA-N 362.466 1.783 30 50 FDEA C=CCNC(=O)NC(=O)[C@@H](C)N[C@H]1CCO[C@@H]1c1ccc(F)c(F)c1 192143927 JWCCCHYQIUEJOL-WKPIXPDZSA-N 353.369 1.785 30 50 FDEA C=CCN1C[C@H]2CN(C(=O)c3cnc(O)c(Cl)c3)C[C@@]2(C(=O)O)C1 1616103881 OFWXNSZMVFJFCX-ZBEGNZNMSA-N 351.790 1.085 30 50 FDEA CC(=O)N1CCC[C@H](C/N=C(/O)NC2CCN(c3nccs3)CC2)C1 329842331 NURJJGJRIYGRBP-CQSZACIVSA-N 365.503 1.874 30 50 FDEA CO[C@@H]1C[C@H](CNC(=O)c2ccc(F)c(C#N)c2)N(c2ccncn2)C1 952888091 YXAXDDJEFLCFBN-HUUCEWRRSA-N 355.373 1.511 30 50 FDEA C#CCCC1(CCNC(=O)c2cnn3c2C[C@@H](CNC(C)=O)CC3)N=N1 2325886802 KDTQAZQYHOCQLA-AWEZNQCLSA-N 356.430 1.277 30 50 FDEA O/C(=N/Cc1nnc2n1CCCCC2)N1CCOCC2(CCOCC2)C1 329494330 DCYABNMOHJYDKU-UHFFFAOYSA-N 363.462 1.548 30 50 FDEA N#Cc1ccc(O[C@H]2CCOC[C@@H]2NC(=O)CCCn2cccn2)cc1 1565529533 BPOYOPKXEXEMJN-ROUUACIJSA-N 354.410 1.888 30 50 FDEA CN(C)c1nc(O)cc(CN(C)[C@H]2CCN(c3ccc(C#N)cc3)C2)n1 275862341 XPXNMMRYXRGRLK-KRWDZBQOSA-N 352.442 1.831 30 50 FDEA C=CCN(CC(=O)O)C(=O)N[C@@H](c1ccccc1OC)c1nccn1C 888094369 OWDIJEHRBRLHAV-INIZCTEOSA-N 358.398 1.800 30 50 FDEA NC(=S)N/N=C(/C[C@H](C(=O)O)C1=CN[C@@H]2C=CC=C[C@H]12)c1ccccc1 101658416 JOFLZCKBVNDOMI-DOHLLXSZSA-N 368.462 1.913 30 50 FDEA CC(=O)NC[C@H]1CCCN(S(=O)(=O)c2ccc(C#N)cc2Cl)C1 183571674 FXWUIQVCEWBSPL-CYBMUJFWSA-N 355.847 1.748 30 50 FDEA C=CCCC(=O)N1C[C@@H]2[C@H](CNC(=O)c3[nH]cnc3C)[C@H]3CC[C@]2(C1)O3 1857734437 SGSVXIACFFQJSF-NRTGNBEESA-N 358.442 1.420 30 50 FDEA COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CCC2)[C@H]1c1cccc(F)c1 10339271 SZUKVHFEJQZMHT-OAHLLOKOSA-N 370.380 1.789 30 50 FDEA Cn1cc([C@H]2OCCC[C@@H]2NS(=O)(=O)c2cccc(F)c2C#N)cn1 328620400 GYURDCGDVRFZMH-GOEBONIOSA-N 364.402 1.629 30 50 FDEA C=CCN1CC[C@]2(CCC1=O)CN(C(=O)Cc1cccnc1)CCN2C 91932169 RFALFBRGZAMLHL-HXUWFJFHSA-N 356.470 1.335 30 50 FDEA C=CCN1C[C@H](C(=O)Nc2ccc(C)c(NC(=O)CN(C)C)c2)CC1=O 952961160 QDKUAMMQANCAIT-CQSZACIVSA-N 358.442 1.468 30 50 FDEA C=CCN1C[C@@H](C(=O)N2CCCN(C(=O)c3ccccc3)CC2)CC1=O 1772710421 AJMQZZVXTGBBDU-KRWDZBQOSA-N 355.438 1.396 30 50 FDEA C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@@]2(O)C(=O)CO 1857524331 OIGNJSKKLXVSLS-QKXXUVGISA-N 360.450 1.558 30 50 FDEA Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(F)cc1)C1=C(CCCC1=O)N2 4318776 QWKIFXVYSDFKIM-AWEZNQCLSA-N 355.369 1.788 30 50 FDEA C=CCN1C[C@@]2(C(=O)O)CN(C(=O)CCCc3ccccc3)C[C@H]2C1=O 72480056 ZCMZYWHGDQBILJ-OXJNMPFZSA-N 356.422 1.567 30 50 FDEA Cn1cc(C(=O)N[C@@H]2COCC[C@H]2Oc2ccc(C#N)cc2)ccc1=O 220119233 BDCOVSCLLMJJJE-IAGOWNOFSA-N 353.378 1.223 30 50 FDEA N#Cc1cc(F)c(S(=O)(=O)NC[C@H](O)C2CC2)cc1Br 289160491 NWWTXEJJAHUNBO-NSHDSACASA-N 363.208 1.509 30 50 FDEA N#Cc1ccc(S(=O)(=O)N2CCc3nc[nH]c(=O)c3C2)c(Cl)c1 170593380 WWQLXSCKZYVLFO-UHFFFAOYSA-N 350.787 1.042 30 50 FDEA C=CCN(CC=C)C(=O)C[C@@H]1C(=O)NCCN1Cc1ccc(OCC)cc1 12589062 RKWODCXPRHDFRN-LJQANCHMSA-N 371.481 1.976 30 50 FDEA COCCN(CC#Cc1ccccc1)C(=O)C[C@@H]1C(=O)NCCN1C(C)C 55568855 PSCIHHICANZVJD-LJQANCHMSA-N 371.481 1.112 30 50 FDEA C#CCOc1c(CN2CCC3(CC2)CN(C)CCN3C)cccc1OC 67947901 UTHINBUWAXJJRD-UHFFFAOYSA-N 357.498 1.919 30 50 FDEA COc1ncc(C(=O)N[C@H]2CCOC[C@@H]2Oc2ccc(C#N)cc2)cn1 1565515468 XPLNRONJBVNKMH-HOTGVXAUSA-N 354.366 1.323 30 50 FDEA CNC(=O)Cc1nc(-c2cc(C)ncc2OC)n(-c2ccc(C#N)cc2)n1 1857672817 JCCOZZMLFGCZPQ-UHFFFAOYSA-N 362.393 1.807 30 50 FDEA CO[C@H]1C[C@@H](CNc2nnc(C)c(C)c2C#N)N(c2cc(C)ncn2)C1 952890509 VMFGGKJEBXPZRD-GJZGRUSLSA-N 353.430 1.769 30 50 FDEA N#Cc1c(SCC(=O)NC2CCCC2)sc2c(=O)[nH]c(=O)[nH]c12 4993685 RKVYYWGBOUGXLC-UHFFFAOYSA-N 350.425 1.300 30 50 FDEA C=CCn1c(=O)c2c(nc3n(-c4ccccc4N)c(C)cn23)n(C)c1=O 10233433 MJUOYJFDMYIPTG-UHFFFAOYSA-N 350.382 1.215 30 50 FDEA C=CCc1cc([C@H]2N[C@@](C)(C(=O)OC)[C@H]3C(=O)N(C)C(=O)[C@@H]23)ccc1OC 65372026 FUUWIIVOILXKKY-AXHMDWHKSA-N 372.421 1.231 30 50 FDEA N#Cc1cc2c(nc1N1CC[C@@H](Nc3ncccn3)[C@H](O)C1)CCCC2 426490244 SIVXBLIPWMUQPS-IAGOWNOFSA-N 350.426 1.674 30 50 FDEA COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@]12C(=O)Nc1ccccc12 4189161 SKKOMOCFAXAMJY-FQEVSTJZSA-N 368.389 1.893 30 50 FDEA biogenic C#CCCC1(CCNC(=O)c2cn(-c3ccc(NC(C)=O)cn3)cn2)N=N1 2325887364 KPFGZARYZBTXGN-UHFFFAOYSA-N 365.397 1.921 30 50 FDEA C=CCNC(=O)CSc1nnc(-c2ccn(C)n2)n1C[C@@H]1CCCO1 2791442 GTQNVCFOAUIWRK-LBPRGKRZSA-N 362.459 1.252 30 50 FDEA CC(C)Cn1ncc(N=C(O)N2CCN3C(O)=NC[C@H]3C2)c1C(F)F 328856672 XLEVMWHJJDNSOX-JTQLQIEISA-N 356.377 1.936 30 50 FDEA O/C(=N/[C@H]1CCOC2(CCOCC2)C1)c1cccnc1N1CCOCC1 330201874 YMDWJYHIKFGHIR-HNNXBMFYSA-N 361.442 1.951 30 50 FDEA Cc1c(CN2CCn3nc([C@@H](O)c4nccn4C)cc3C2)cc(C#N)n1C 221444034 JAMSXBBBSGDSBX-GOSISDBHSA-N 365.441 1.233 30 50 FDEA N#CC1CN(C(=O)[C@H]2CC(=O)N(c3nnc(Cc4ccccc4)s3)C2)C1 1857726259 ZKQNFRNAMHNXGS-AWEZNQCLSA-N 367.434 1.464 30 50 FDEA N#Cc1ccc(N2C[C@H]3CC[C@H]2[C@H](NC(=O)CCc2cc[nH]n2)C3)nn1 1875407837 IUEVSGBRFIVOSR-MAZHCROVSA-N 351.414 1.178 30 50 FDEA C#CCCC1(CCNC(=O)c2cnc3c(c2)c(O)nc(=O)n3C2CC2)N=N1 2325893570 FUFHHEUXVGCUQY-UHFFFAOYSA-N 366.381 1.527 30 50 FDEA CCN1CCN(S(=O)(=O)c2oc(-c3ccc(C)cc3)nc2C#N)CC1 823116988 YESZTNBFQZKREF-UHFFFAOYSA-N 360.439 1.848 30 50 FDEA CN1CCO[C@@H](CNc2nc3c(cc2C#N)CCC3)[C@@H]1c1ccnn1C 886081904 DGWGTESNMLKPFL-ROUUACIJSA-N 352.442 1.659 30 50 FDEA Cc1cc(C)c(C#N)c(N2CCn3nc([C@@H](O)c4nccn4C)cc3C2)n1 222949522 SDAYROHUBVKILI-QGZVFWFLSA-N 363.425 1.602 30 50 FDEA CN(C)S(=O)(=O)Nc1cccc(NC(=O)N2CCC[C@@H](C#N)C2)c1 96136322 XUGMLSXKCUOIMM-LBPRGKRZSA-N 351.432 1.672 30 50 FDEA C/C(=N\N=C(/C)c1nnn(-c2nonc2N)c1C)c1ccc([N+](=O)[O-])cc1 12372685 USEIOJJUMZQCHF-YPOGWSRFSA-N 369.345 1.682 30 50 FDEA C#CCCC1(CCC(=O)N2CCC(n3[nH]c(C4CC4)nc3=O)CC2)N=N1 2325892799 FICIIPHLRVZTDF-UHFFFAOYSA-N 356.430 1.968 30 50 FDEA CN1CC[C@@H](N2CCC(NC(=O)c3cc(C#N)cc(N(C)C)c3)CC2)C1=O 425316084 XPONBHVWXFLUPM-GOSISDBHSA-N 369.469 1.049 30 50 FDEA CN(C)C(=O)N1CCn2nc(CNC(=O)c3ccccc3C#N)cc2C1 82116312 BPHIEYQXUCWBAG-UHFFFAOYSA-N 352.398 1.182 30 50 FDEA CCOC(=O)N1CCc2nc(N)c(C#N)c(-c3cnc(OC)nc3)c2C1 72129193 UJIUGYGBMRYLIL-UHFFFAOYSA-N 354.370 1.516 30 50 FDEA N#Cc1c[nH]c(C(=O)N2CCO[C@H](c3ccnc(N4CCCC4)n3)C2)c1 328625524 KVGKVXCIFYZYDH-INIZCTEOSA-N 352.398 1.490 30 50 FDEA N#C[C@@H]1CN(C(=O)c2ccc3[nH]c(=O)[nH]c3n2)CCN1Cc1ccccc1 253404903 VPQRKVPUZHJKSC-CQSZACIVSA-N 362.393 1.101 30 50 FDEA N#Cc1c(Cl)cccc1S(=O)(=O)N[C@@H]1CCC(=O)NC12CCC2 374745123 UFBZXWHJSJEIQQ-CYBMUJFWSA-N 353.831 1.691 30 50 FDEA CNc1ncc(C(=O)N[C@H]2COCC[C@@H]2Oc2ccc(C#N)cc2)cn1 1565513736 FDSJPTYNFAAOIU-HOTGVXAUSA-N 353.382 1.356 30 50 FDEA C=C(C)COc1c(CN2CCNC(=O)[C@@H]2CC(=O)OC)cccc1OC 55252626 KNAXLGLQTLJTGG-HNNXBMFYSA-N 362.426 1.514 30 50 FDEA COc1ccc(S(=O)(=O)N[C@H](Cc2ccc(C#N)cc2)C(=O)O)cc1 1406312 BORQSWKFOKYJLT-MRXNPFEDSA-N 360.391 1.541 30 50 FDEA COc1cccc2c1OC[C@H](CNC(=O)c1cc(C#N)c(O)nc1C)C2 95353813 IMYBQCNXPSAKPA-LBPRGKRZSA-N 353.378 1.957 30 50 FDEA COc1ccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1[N+](=O)[O-] 245226655 HGPVHPLBJKBCKV-AIPNTVIQSA-N 367.361 1.990 30 50 FDEA C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C=O)[C@@H](C(=O)CO)CC[C@@H]12 3833824 PQSUYGKTWSAVDQ-ZVIOFETBSA-N 360.450 1.846 30 50 FDEA endogenous,world COc1cnc(NS(=O)(=O)c2cc(Br)cc(C#N)c2)cn1 225397843 JNXXEMWGTPKBRA-UHFFFAOYSA-N 369.200 1.920 30 50 FDEA C=CCN1CC[C@]2(CCC1=O)CN(CC(=O)Nc1ccccc1)CCN2C 107403788 SJYMCCJHLFSXEB-OAQYLSRUSA-N 370.497 1.810 30 50 FDEA C[C@@H](C(=O)N1CCC(C/N=C(/O)c2ccccn2)CC1)N1CCN(C)CC1 328971316 VAWMOUATNNLJJL-INIZCTEOSA-N 373.501 1.261 30 50 FDEA C=CC(=O)N1CCC[C@H](C(=O)N2CC[C@@H](Nc3cccc(C#N)c3)C2)C1 1875370752 BYAKVQCPXZJNQP-FUHWJXTLSA-N 352.438 1.996 30 50 FDEA Cc1c(CNC(=O)C(=O)N2CCO[C@H](C#N)C2)noc1-c1ccccc1 2325818943 HPYPXNDCVSFMCT-CQSZACIVSA-N 354.366 1.017 30 50 FDEA O=C1N=c2ccc(Br)cc2=C1N/N=C/c1cccc([N+](=O)[O-])c1 6863101 ZTARIZKADOMIRP-CAOOACKPSA-N 373.166 1.249 30 50 FDEA C[C@H]1C[C@@H](O)CN(c2cc(N3C[C@@H](O)C[C@@H](C)C3)cc(C#N)c2[N+](=O)[O-])C1 413572690 FHFSHJIBECYESU-OSRSDYAFSA-N 374.441 1.881 30 50 FDEA CCO[C@@H]1C[C@H](O)C12CCN(/C(O)=N/C[C@H]1CCCN(C(C)=O)C1)CC2 330005337 BUGNEDQQJNJUDZ-IXDOHACOSA-N 367.490 1.411 30 50 FDEA CC(C)n1cc([C@]2(O)CCCN(c3nc4ccccn4c3C#N)C2)nn1 284668761 WHOXUZOYSZHRGX-SFHVURJKSA-N 351.414 1.866 30 50 FDEA C[C@H](C/N=C(/O)N1CCO[C@@H](CO)C1)Oc1ccccc1Br 331165322 GMJDTZIPBYNICY-VXGBXAGGSA-N 373.247 1.824 30 50 FDEA COc1cccc(CCO/N=C2\c3ccccc3C(=O)N2CC(N)=O)c1 1875347836 UBQOTGJOOXMJIH-DYTRJAOYSA-N 353.378 1.557 30 50 FDEA C=CCn1c(SCC(N)=O)nnc1-c1cc(OC)c(OC)c(OC)c1 1447514 ROEDZRADCLVRJT-UHFFFAOYSA-N 364.427 1.734 30 50 FDEA C=CCNC(=O)c1cc(S(=O)(=O)N2CCN(C)CC2)ccc1Cl 72139300 GWSCODCYGKHJRQ-UHFFFAOYSA-N 357.863 1.192 30 50 FDEA COc1ccc(/C=N/N2C(=O)CSC2=S)cc1CN1CCOCC1 13961104 BXRWMIDQRUTQAX-RQZCQDPDSA-N 365.480 1.722 30 50 FDEA CN1CC[C@]2(CCC1=O)CN(Cc1ccc(C#CCO)cc1)CCN2C 91503954 LCIMJVOPVUNYPA-OAQYLSRUSA-N 355.482 1.159 30 50 FDEA N#Cc1ccc(S(=O)(=O)NC[C@H]2CCN(Cc3ccccc3)C2)cn1 192981428 VBJXIBXVIXDRHS-MRXNPFEDSA-N 356.451 1.754 30 50 FDEA CCn1cc([C@@H]2CS(=O)(=O)CCN2C(=O)c2cccc(C#N)c2)cn1 328630634 QBEJPXWYAPDVRJ-INIZCTEOSA-N 358.423 1.387 30 50 FDEA CC(C)(C(=O)N1CCC(Oc2ccc(C#N)cc2)CC1)S(C)(=O)=O 265021583 MHZOUQFLXGVDGY-UHFFFAOYSA-N 350.440 1.751 30 50 FDEA N#Cc1cccc(C(=O)NS(=O)(=O)c2cccc(OC(F)F)c2)n1 1875387015 JQSCVNZPQSSJRL-UHFFFAOYSA-N 353.306 1.673 30 50 FDEA COC(=O)[C@@H]1CN(C(=O)N(C)c2cccc(C#N)n2)C[C@H]1C1CCOCC1 1875316633 DBHOEDMACMWSPW-JKSUJKDBSA-N 372.425 1.657 30 50 FDEA CN(C)C(=O)C[C@@H](O)c1cc2n(n1)CCN(Cc1ccc(C#N)cc1)C2 221415549 KQSSEQYZDSSASZ-GOSISDBHSA-N 353.426 1.282 30 50 FDEA COCCN1CC2(CCC1=O)CCN(C(=O)c1cc(C#N)cn1C)CC2 91707716 GPCNOOUXBMWZOF-UHFFFAOYSA-N 358.442 1.388 30 50 FDEA CC(C)(O)C#Cc1ccc(C(=O)NC2CCN(C(=O)N3CCCC3)CC2)o1 1506414344 YEGYHFGHGYTOGO-UHFFFAOYSA-N 373.453 1.812 30 50 FDEA N#C[C@@H]1[C@H](c2ccccc2F)[C@@H](C(N)=O)C(=O)N[C@]1(O)c1ccccc1 15017054 CYFKGDSREWZIMA-UEABVUSTSA-N 353.353 1.126 30 50 FDEA Cc1[nH]nc(O)c1CC(=O)N[C@H]1COCC[C@@H]1Oc1ccc(C#N)cc1 1565505729 RZWFTUFZNUFVSM-HOTGVXAUSA-N 356.382 1.191 30 50 FDEA CCNC(=O)[C@@H]1C[C@H](NC(=O)c2ccccc2C#N)CN1C(=O)C1CCC1 96162466 MIYLQMQYNGZZKV-RDJZCZTQSA-N 368.437 1.194 30 50 FDEA CC(C)(O)C#Cc1ccc(C(=O)N[C@@H]2CCCN(c3ncccn3)C2)o1 1506407677 RHQRREARNGIHLJ-CQSZACIVSA-N 354.410 1.591 30 50 FDEA C=CCCC(=O)N1CC[C@H](N2CCN(CCc3ccccc3)CC2)[C@@H](O)C1 206070361 KZBDYZGGUIWHST-SFTDATJTSA-N 371.525 1.775 30 50 FDEA C[C@@H](C#N)C(=O)NCC(C)(C)Cn1cc(CC[C@@H](O)c2ccccn2)nn1 1875361349 RXROIZIINFYGAR-WMLDXEAASA-N 370.457 1.641 30 50 FDEA CCN1C(=O)[C@@]2(C(C(C)=O)=C(C)OC(N)=C2C(=O)OC)c2ccccc21 4851892 REMGAHUJZFBXCY-LJQANCHMSA-N 356.378 1.527 30 50 FDEA Cc1nn(CC(=O)O)c(C)c1NC(=O)c1ccc(C#CC(C)(C)O)cc1 55371073 HMBISSCWXPBETA-UHFFFAOYSA-N 355.394 1.959 30 50 FDEA N#Cc1cc2c(nc1N1CCOC[C@@](O)(CN3CCCC3)C1)CCCC2 77320813 CPNXNMJBBUXXSL-HXUWFJFHSA-N 356.470 1.496 30 50 FDEA N#CC1(C(=O)N2CC[C@@]3(CCCN(CC4CCC4)C3=O)C2)CCOCC1 91781926 ALWUXQWHVXRUEN-FQEVSTJZSA-N 359.470 1.948 30 50 FDEA CN(C[C@H]1CCCN(CCO)C1)C(=O)c1cccc(C#CC(C)(C)O)c1 1506400084 STGZVSWBFMUPEA-GOSISDBHSA-N 358.482 1.585 30 50 FDEA COc1ccc(S(=O)(=O)/N=C(\O)NCCCN2CCCCC2)cc1 22023348 ANHQDCVHULAJLH-UHFFFAOYSA-N 355.460 1.764 30 50 FDEA CN(C[C@@H]1C[C@H](F)CN1Cc1nccs1)C(O)=Nc1cnn(C)c1 328621143 AHZLORWOEVOGGO-AAEUAGOBSA-N 352.439 1.967 30 50 FDEA CCc1ncc(N/C(O)=N/[C@@H]2CCO[C@@]3(CCS(=O)(=O)C3)C2)cn1 329215161 MGUJRDHDDPILBL-ABAIWWIYSA-N 354.432 1.101 30 50 FDEA N#Cc1cc(F)ccc1CS(=O)(=O)NC1CCN(CC2CC2)CC1 253419096 IJDZLNBOUNKIES-UHFFFAOYSA-N 351.447 1.991 30 50 FDEA COC(=O)c1cc(N/C(N)=N\c2nc(C)cc(C)n2)cc(C(=O)OC)c1 19999222 DLKMZRNTMFEOPH-UHFFFAOYSA-N 357.370 1.725 30 50 FDEA C#CCCC1(CCNC(=O)[C@@H]2C[S@](=O)[C@H]3c4ccccc4C(=O)N32)N=N1 1875382158 SSEZWDHQLSHLHA-QAPORCKPSA-N 370.434 1.354 30 50 FDEA C=CCN(CC=C)C(=O)CN1C(=O)[C@H](CC(=O)OC)Oc2ccccc21 55099399 VQKMXBUCHLWMMI-INIZCTEOSA-N 358.394 1.544 30 50 FDEA C=C(C)C(=O)N[C@@H](O)C(Br)(Br)Br 71770052 TZCJLTSZUFUBEV-YFKPBYRVSA-N 365.847 1.836 30 50 FDEA C=CCn1cc(CN2CCCn3nc(CNC(=O)N(C)C)cc3C2)cn1 82147236 OWHPIKNJHCMHQJ-UHFFFAOYSA-N 357.462 1.443 30 50 FDEA COc1ccc2c(c1)OC[C@]1(CO)CN(c3ccnc(OC)c3C#N)C[C@H]21 95499694 UGYJOAMXTYKEFW-OXQOHEQNSA-N 367.405 1.945 30 50 FDEA C#CCCC1(CCNC(=O)c2cccc(N3C(=O)CNC3=O)c2F)N=N1 2325900069 JUAWFIZTTDOTBE-UHFFFAOYSA-N 357.345 1.577 30 50 FDEA C=CCN1CC[C@]2(CCC1=O)CN(CCC(=O)N1CCCC1)CCN2C 107409922 QVOPRSLPHDRTHB-HXUWFJFHSA-N 362.518 1.184 30 50 FDEA C[C@H]1Cc2ccccc2N1C(=O)CN1CCC(n2cnc(C#N)n2)CC1 369389888 UICYMXLZBKVOIS-AWEZNQCLSA-N 350.426 1.764 30 50 FDEA N#Cc1ccc(O[C@@H]2COCC[C@H]2NC(=O)c2cnc(O)cc2O)cc1 222302449 OQTXNCNNQQNMJG-GDBMZVCRSA-N 355.350 1.331 30 50 FDEA C=CCN(C(=O)c1cc(CC(C)C)nc(N)n1)[C@H]1CCS(=O)(=O)C1 1506429636 VZMVLYPTSIHTSU-ZDUSSCGKSA-N 352.460 1.073 30 50 FDEA O=C1Oc2ccccc2C(=O)/C1=C\NC[C@H](c1ccco1)N1CCOCC1 828327319 OQWHPGKHTFABOU-ASNKMWSDSA-N 368.389 1.928 30 50 FDEA C=CCN1C[C@H](C(=O)N2CCCN(Cc3cc(C(C)C)on3)CC2)CC1=O 1772810560 LJTRHMWNFUYOLH-MRXNPFEDSA-N 374.485 1.867 30 50 FDEA Cc1nc[nH]c1C(=O)N1CCCN(Cc2ccc(C#CCO)s2)CC1 1857703487 RUJBRWQAKNMEJD-UHFFFAOYSA-N 358.467 1.472 30 50 FDEA CS(=O)(=O)N1CCN(C2=C(Cl)C(=O)c3ccccc3C2=O)CC1 920156 FUCGYDMINLTBFK-UHFFFAOYSA-N 354.815 1.093 30 50 FDEA N#Cc1ccc(/C=N/N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)c([N+](=O)[O-])c1 105208769 GLDDWSQVBNYEPI-INXJBAHFSA-N 362.345 1.998 30 50 FDEA CC(C)N1CCO[C@@H](CC(=O)N2CCN(c3ccc(C#N)cn3)CC2)C1 97635074 HNMYOZPETFDDMN-KRWDZBQOSA-N 357.458 1.101 30 50 FDEA C[C@H](CNC(=O)N1CCC(C#N)(c2ccccc2)CC1)N1CCN(C)CC1 584893262 AONDWZCKGXYKMH-GOSISDBHSA-N 369.513 1.889 30 50 FDEA C[C@H](CN1CCOCC1)N(C)S(=O)(=O)c1ccc(Cl)c(C#N)c1 331189676 KVRPOAWUEGMVNB-GFCCVEGCSA-N 357.863 1.553 30 50 FDEA CN1C[C@@H]2COC[C@H](C1)N(S(=O)(=O)c1ccc(C#N)cc1Cl)C2 1704306692 XUGHPSMLTHQZOB-STQMWFEESA-N 355.847 1.163 30 50 FDEA C=CCn1c(N)cc(=O)nc1SCC(=O)Nc1ccc(C(=O)OC)cc1 2786005 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1772712779 YRVPONNBKDAADG-UHFFFAOYSA-N 368.437 1.245 30 50 FDEA C=CCc1cccc2cc(C(=O)NCCCN3CCOCC3)c(=O)oc12 19620070 RHLOJTZSQDLBGE-UHFFFAOYSA-N 356.422 1.974 30 50 FDEA CCC[C@@H]1[C@@H](c2ccc(OC)cc2)C(C#N)(C#N)[C@@]2(C#N)C[C@@]1(O)NC2=O 169616637 YLKIZWGGFIUOGY-CIWUYKSXSA-N 364.405 1.961 30 50 FDEA CCC[C@H]1C(=O)NCCN1C(=O)C1CCN(c2ccc(C#N)cn2)CC1 1875254904 YCEGFJYJNVRLTB-INIZCTEOSA-N 355.442 1.297 30 50 FDEA C[C@H](CNC(=O)[C@@]1(C#N)C[C@H]2CC[C@H]1C2)NC(=O)c1cc2nc[nH]c2cn1 1875353040 IPEXFVGWMXKRJS-OYHXCVFBSA-N 366.425 1.522 30 50 FDEA Cn1cc([C@@H]2CN(S(=O)(=O)c3cccc(F)c3C#N)CCO2)cn1 328609485 DLFPGZODXOOCEW-AWEZNQCLSA-N 350.375 1.193 30 50 FDEA CCc1nnc(NC[C@@H]2CCn3ncc(C(N)=O)c3C2)c(C#N)c1CC 275364527 BLBJLOXWJIEUFG-LLVKDONJSA-N 353.430 1.443 30 50 FDEA Cn1cc([C@H]2OCCC[C@@H]2NS(=O)(=O)c2ccc(C#N)cc2F)cn1 328638846 WOXXAEMACRSVCW-GOEBONIOSA-N 364.402 1.629 30 50 FDEA C#CCCC1(CCNC(=O)C[C@H]2CS(=O)(=O)c3ccccc3O2)N=N1 1875381188 MUGQUYBENGAMHQ-ZDUSSCGKSA-N 361.423 1.693 30 50 FDEA Cc1[nH]c(=O)c(C#N)cc1C(=O)N1CCC2(CC1)C(=O)Nc1ccccc12 72151993 YTSPDWGXQOBOHA-UHFFFAOYSA-N 362.389 1.681 30 50 FDEA CO[C@@H]1CCN([C@H]2CCC[C@H]2NCC(=O)NCc2ccc(C#N)cc2)C1 886075762 ZAZBKYZLSDEWCR-QRVBRYPASA-N 356.470 1.406 30 50 FDEA N#Cc1cc(CC(=O)N2CCS(=O)(=O)CC2)ccc1Br 2325789924 XIMMWPHSICIPHF-UHFFFAOYSA-N 357.229 1.120 30 50 FDEA CC[C@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O 1873107 XQPVVBMUTQVELT-BLLLJJGKSA-N 362.382 1.935 30 50 FDEA C#CCOc1ccc(CN2CCO[C@@]3(COCCN(C(=O)CC)C3)C2)cc1 72135177 YMUBQHFJZQBSED-NRFANRHFSA-N 372.465 1.538 30 50 FDEA CCC#CCN1C[C@@H](NC(=O)c2ccc(N(C)C)cc2)C[C@H]1C(=O)NCC 96139293 DSBPVHMEHWQFMC-HKUYNNGSSA-N 370.497 1.475 30 50 FDEA COc1ccc(CN(Cc2cnc[nH]2)[C@H](C)COS(C)(=O)=O)cc1 390822491 ATULQKZLFYLRAM-CYBMUJFWSA-N 353.444 1.785 30 50 FDEA N#Cc1cc2c(nc1N1CC[C@H](Nc3ncccn3)[C@@H](O)C1)CCCC2 1565512554 SIVXBLIPWMUQPS-IRXDYDNUSA-N 350.426 1.674 30 50 FDEA CN1CCCN(c2ncccc2CNCc2cc(C#CCO)cs2)CC1 11814431 QDQOVNZDXDRTHW-UHFFFAOYSA-N 370.522 1.919 30 50 FDEA CC1(C)OB(c2ccc(S(=O)(=O)C3CCNCC3)cc2)OC1(C)C 169810633 WXBSORZFVCNZDO-UHFFFAOYSA-N 351.277 1.512 30 50 FDEA Cc1cc(C#N)ccc1C(=O)N1CCC(C[C@H]2OCC[C@H]2C(N)=O)CC1 952885946 DFUNJPUZCCIGGW-QZTJIDSGSA-N 355.438 1.999 30 50 FDEA C=CCOc1cccc(-n2c(C)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)c1 12549610 GAPDSBDEEGTRKA-UHFFFAOYSA-N 365.393 1.549 30 50 FDEA Cc1cccnc1OC1CCN(S(=O)(=O)c2cccnc2C#N)CC1 416477270 RMLVLZROEKWCTF-UHFFFAOYSA-N 358.423 1.889 30 50 FDEA C=CCNC(=O)c1ccccc1NC(=O)C1CCN(S(C)(=O)=O)CC1 65361943 PVEXFLOIWJKVKG-UHFFFAOYSA-N 365.455 1.213 30 50 FDEA N#Cc1ccc(O[C@@H]2CCOC[C@H]2NC(=O)CCCn2cncn2)cc1 223535979 YXUBKDGOYFJPIU-IAGOWNOFSA-N 355.398 1.283 30 50 FDEA CC(=O)NC[C@H]1[C@H]2CN(c3nc4c(cc3C#N)CCCC4)C[C@]23CC[C@H]1O3 1857723020 TWHFZFGHQRXWKG-GMLUQMLDSA-N 366.465 1.952 30 50 FDEA COc1nccc(N2CC[C@H](N3CCOCC3)[C@H](CCCO)C2)c1C#N 91452643 AUUSNGNSKPDISJ-WBVHZDCISA-N 360.458 1.261 30 50 FDEA C=CCN1C[C@@H]2CN(C(=O)c3ccc(COC)s3)C[C@]2(C(=O)O)C1 91943501 NEJSMBQRHXUDTH-SJKOYZFVSA-N 350.440 1.539 30 50 FDEA N#Cc1ccc(C(=O)N[C@H]2COCC[C@@H]2Oc2ccc(CO)cc2)cn1 1565529756 PRWRCDWJZWTOLM-ROUUACIJSA-N 353.378 1.412 30 50 FDEA CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OCC)[C@@H]1C#Cc1ccccc1 16319819 MOXCOLXPODXBCR-NKMKZGIRSA-N 372.417 1.737 30 50 FDEA CO/N=C(/C(=O)OC)c1ccccc1CON1C(=O)c2ccccc2C1=O 145323396 JWAUGXXRJKZYBD-CAPFRKAQSA-N 368.345 1.938 30 50 FDEA COCCN1CC[C@]2(CCC1=O)CN(Cc1cccc(C#N)c1)CCN2C 108035190 FFAMUHPRKNHWFB-OAQYLSRUSA-N 370.497 1.703 30 50 FDEA COc1ccc([C@@H]2c3c(C)nn(C4=NCCCN4)c3NC(=O)[C@@H]2C#N)cc1 1389757 FBMPOEWZIALVRW-ZBFHGGJFSA-N 364.409 1.621 30 50 FDEA COc1cnc(N=C(O)N2CCC[C@H](N3CCCS3(=O)=O)C2)s1 329240701 MWFXCVDFOWKLSF-JTQLQIEISA-N 360.461 1.197 30 50 FDEA CNC(=O)CCCN(C)C(=O)C1CCN(c2ccc(C#N)cc2F)CC1 285917294 ZOCWROFDGHPUGU-UHFFFAOYSA-N 360.433 1.898 30 50 FDEA CN1CCO[C@@H](CN(CC2CC2)S(=O)(=O)c2ccc(F)c(C#N)c2)C1 276961445 QAFCASLOKHKDFJ-OAHLLOKOSA-N 367.446 1.429 30 50 FDEA Cc1ccccc1S(=O)(=O)/N=C(\O)NS(=O)(=O)c1ccccc1C 5815875 ZRIXMRNZDNXRIH-UHFFFAOYSA-N 368.436 1.885 30 50 FDEA C=C(C)Cn1c(=O)c2c(nc3n(Cc4ccco4)c(C)c(C)n23)n(C)c1=O 13540417 LWCXSXBQFIWOIE-UHFFFAOYSA-N 367.409 1.984 30 50 FDEA N#C[C@@H]1C(=O)N=C2NC(N3CCCCC3)=NC(O)=C2[C@H]1c1cccnc1 57531199 KITLSNSDVATFGU-STQMWFEESA-N 350.382 1.458 30 50 FDEA COc1ccc(N2CCN(C3=NC(=O)[C@H](C#N)C4(CCCC4)N3)CC2)cc1 9306119 SYIIJDKLTFRMEP-KRWDZBQOSA-N 367.453 1.756 30 50 FDEA Cn1ccnc(N2CCC[C@@H](/N=C(/O)c3ccc4n[nH]cc4c3)C2)c1=O 328627257 FYQZBUAGFVRSSP-CQSZACIVSA-N 352.398 1.630 30 50 FDEA C=CCN1C[C@H](C(=O)NCc2ccc(C(=O)N3CCCC3)cc2)CC1=O 952860100 DSFWRJIYGIGRAI-QGZVFWFLSA-N 355.438 1.573 30 50 FDEA COCc1nc([C@H]2CN(C(=O)C#CC3CCOCC3)C[C@@H]2C2CC2)n[nH]1 952887817 JWTYNAPEVPXKEC-CVEARBPZSA-N 358.442 1.333 30 50 FDEA CN1CC[C@@H](N2CCC(/N=C(/O)c3cc(-c4cccnc4)on3)CC2)C1=O 329181051 OALGEPYKFQVHSV-MRXNPFEDSA-N 369.425 1.736 30 50 FDEA OCC#Cc1csc(-c2cn([C@H]3CCCN(c4ncccn4)C3)nn2)c1 91745890 PFWVYCXMTWHEGO-HNNXBMFYSA-N 366.450 1.982 30 50 FDEA CN1CCN(c2ccc(C#N)cn2)C[C@]12CCC(=O)N(CC1CC1)CC2 230194773 MCNMHFHFTQBCND-HXUWFJFHSA-N 353.470 1.866 30 50 FDEA CC1(C)SC[C@H](C(=O)NC2CCN(c3ncccc3C#N)CC2)NC1=O 299761497 SPRPWFZYDTUGNX-CQSZACIVSA-N 373.482 1.048 30 50 FDEA CO[C@H](CNC(=O)C1CCN(c2ccc(C#N)cn2)CC1)[C@H]1CCOC1 1875267960 VVFMGMVIFPZAJA-DLBZAZTESA-N 358.442 1.337 30 50 FDEA COc1ccc(S(=O)(=O)N/N=C(\C)c2c(O)cc(C)oc2=O)cc1 17073005 ZGAJMCGKFWNGIY-MHWRWJLKSA-N 352.368 1.365 30 50 FDEA O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1cc([N+](=O)[O-])ccc1O 252428657 SKYKGDXCMYRMOX-AZKIQTOLSA-N 353.334 1.687 30 50 FDEA C=CCN1CC[C@@H](CNC(=O)c2ccc(C(=O)N3CCOCC3)cc2)C1 299756692 HOXWLPUFXOLMKG-INIZCTEOSA-N 357.454 1.397 30 50 FDEA C=CCNC(=O)CN1CCCN(C(=O)C2(c3ccc(C)cc3)CC2)CC1 1772710838 SLFHAMISLVKJSK-UHFFFAOYSA-N 355.482 1.863 30 50 FDEA Cc1ccc([C@H]2c3c(nc(N4CCOCC4)[nH]c3=O)NC(=O)[C@H]2C#N)cc1 19961421 ABBZESSWESCGBN-UONOGXRCSA-N 365.393 1.139 30 50 FDEA CC(=O)N1CCC[C@@H](C/N=C(/O)NC2CCN(c3nccs3)CC2)C1 329842330 NURJJGJRIYGRBP-AWEZNQCLSA-N 365.503 1.874 30 50 FDEA C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C/C=C1/C(=O)OC[C@@H]1O 3881799 BOJKULTULYSRAS-NPWGMBKGSA-N 350.455 1.963 30 50 FDEA biogenic,in-vitro CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC)[C@H]1C#Cc1ccccc1 4477007 MOXCOLXPODXBCR-JWVYWZTKSA-N 372.417 1.737 30 50 FDEA Cc1cc(C(=O)N[C@@H]2COCC[C@H]2Oc2ccc(C#N)cc2)nc(N)n1 218098797 ZKYAVXJDEHFTRT-HZPDHXFCSA-N 353.382 1.205 30 50 FDEA COCCNC(=O)[C@H]1CCCN(C2CCN(c3ccc(C#N)cn3)CC2)C1 71749090 LMAZMPFPWLEJCK-KRWDZBQOSA-N 371.485 1.397 30 50 FDEA CC(C)(O)C#Cc1cccc(C(=O)NC[C@@H](O)CN2CCCCCC2)c1 1506406651 FXWOWIZEKIQAJV-LJQANCHMSA-N 358.482 1.776 30 50 FDEA CC1=NO[C@H](C(=O)NC2CC3(CC(CN=c4ccc(C#N)n[nH]4)C3)C2)C1 1875408297 SIXUJHKWBUTVEQ-BNBJWABOSA-N 354.414 1.022 30 50 FDEA C#CCCC1(CCC(=O)N[C@@H](CN2CCc3ccccc32)C(=O)O)N=N1 2325901017 QLIFYIFKBKYHBC-HNNXBMFYSA-N 354.410 1.974 30 50 FDEA COc1ccc([C@@H]2c3c(C)nn(C4=NCCCN4)c3NC(=O)[C@H]2C#N)cc1 1389755 FBMPOEWZIALVRW-HOCLYGCPSA-N 364.409 1.621 30 50 FDEA Cc1nnc2ccc(/C(O)=N/C3CC(N(CC(=O)O)CC4CC4)C3)cn12 328648880 UTWRUZXKABWZQQ-UHFFFAOYSA-N 357.414 1.670 30 50 FDEA Cc1n[nH]cc1C/N=C(/O)N1CCC[C@H](N(C)Cc2nccc(N)n2)CC1 328656984 ZWEYGJJRBSZITO-HNNXBMFYSA-N 372.477 1.491 30 50 FDEA CO[C@@H](C(=O)N1CCCN(c2ncccc2C#N)CC1)c1cnn(C)c1 374182757 KGQWLCQOCANBQN-MRXNPFEDSA-N 354.414 1.113 30 50 FDEA CCOC(=O)[C@H]1CC[C@@H](OS(C)(=O)=O)[C@H](NC(=O)OC(C)(C)C)C1 114444398 REERHKRKNNLBKG-QJPTWQEYSA-N 365.448 1.588 30 50 FDEA in-vitro O=C1c2ccccc2CCN1CC/N=C(/O)N1C[C@H]2[C@H]3CC[C@@H](O3)[C@H]2C1 329803773 LOWBGJWUNMDVQZ-XMTFNYHQSA-N 355.438 1.708 30 50 FDEA CCS(=O)(=O)N1CCN(C2=C(Cl)C(=O)c3ccccc3C2=O)CC1 661082 SAZSPZIDBMEGOQ-UHFFFAOYSA-N 368.842 1.483 30 50 FDEA C=CCN(C(=O)c1cc2c([nH]c1=O)CCCC2)[C@H]1CCS(=O)(=O)C1 171920086 JWBUMXYSPZLIFT-ZDUSSCGKSA-N 350.440 1.069 30 50 FDEA CN1CCN(Cc2ccccc2C#N)C[C@@]12CCC(=O)N(CC(=O)O)CC2 95358273 UKUDWLHDWYFKLN-FQEVSTJZSA-N 370.453 1.142 30 50 FDEA C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2C(=O)C[C@]2(C)[C@@H]1CC[C@@]2(O)[C@@H](O)CO 257345501 XBIDABJJGYNJTK-IUAIVACJSA-N 362.466 1.782 30 50 FDEA Cc1ccc(S(=O)(=O)NCCOS(=O)(=O)c2ccc(C)cc2)cc1 39295292 YHGAZMXLQPXRHA-UHFFFAOYSA-N 369.464 1.987 30 50 FDEA C=C1[C@H](O)C[C@@H]2[C@H](C=C(C)C(=O)[C@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C 1077993029 NVDZRSWQWPPKAI-QOTVGMNVSA-N 350.455 1.204 30 50 FDEA biogenic,in-vitro CC(C)(O)C#Cc1ccc(C(=O)N2CCCC[C@@H]2CN2CCOCC2)o1 952975333 XQTSUCNPZAFMMN-MRXNPFEDSA-N 360.454 1.729 30 50 FDEA N#CC1(C(=O)N2CC[C@H](NC(=O)c3n[nH]c4c3CCCC4)[C@H](F)C2)CC1 2325867371 UDMUYRGONBHYHD-OCCSQVGLSA-N 359.405 1.261 30 50 FDEA C#CCCC1(CCNC(=O)C[C@@H]2NC(=O)c3ccccc3NC2=O)N=N1 2325887472 VBQNMJWSUHMSCV-AWEZNQCLSA-N 353.382 1.209 30 50 FDEA CN(C)C(=O)N1CCn2nc(CNC(=O)c3ccc(C#N)cc3)cc2C1 82155546 OCYAUOIRLXKSRB-UHFFFAOYSA-N 352.398 1.182 30 50 FDEA C=CCNC(=O)[C@H]1CCCN(S(=O)(=O)c2cc(F)ccc2OC)C1 13580530 VYDRGGARSLMFHR-LBPRGKRZSA-N 356.419 1.537 30 50 FDEA C=C(C)COc1ccccc1C(=O)N[C@H]1C[C@@H](c2nnc(CO)n2C)C1 218234976 UAPIYCHFOOCGAI-HDJSIYSDSA-N 356.426 1.938 30 50 FDEA CO[C@@]12CC[C@@H](Oc3ccccn3)C[C@@H]1N(c1nc(=N)c(C#N)c[nH]1)CC2 426707378 HZJOBIDFTAWKMQ-ZRGWGRIASA-N 366.425 1.751 30 50 FDEA COCCN1CCC[C@H](C(=O)N2CCN(c3ccccc3C#N)CC2)C1 97797709 QFIIOTUAZZZACO-SFHVURJKSA-N 356.470 1.565 30 50 FDEA Cc1nsc2ncc(C(=O)N3CC[C@@H]4CN(C(=O)CC#N)C[C@@H]43)cc12 2325873389 FVYZIPYJJBDLHV-RISCZKNCSA-N 355.423 1.586 30 50 FDEA COc1ccc(S(=O)(=O)N[C@@H](Cc2ccc(C#N)cc2)C(=O)O)cc1 1406310 BORQSWKFOKYJLT-INIZCTEOSA-N 360.391 1.541 30 50 FDEA N#Cc1ccc(O[C@@H]2CCOC[C@H]2NC(=O)CCN2CCCCO2)cc1 223129746 KZQVFQBIAQNPAY-QZTJIDSGSA-N 359.426 1.628 30 50 FDEA Cc1ccc(S(=O)(=O)N/N=C/c2ccc3c(c2)OCO3)cc1[N+](=O)[O-] 5101516 AYLYCDCFRDOSQS-LZYBPNLTSA-N 363.351 1.944 30 50 FDEA C[C@H](NC(=O)[C@@H]1CC(C)(C)CN1C)[C@H]1CCN(c2cncc(C#N)n2)C1 1875408520 YIZPCORHXCWDST-DZKIICNBSA-N 356.474 1.410 30 50 FDEA C#CCCC1(CCNC(=O)[C@@H](CC)N=c2nn[nH]n2-c2ccccc2)N=N1 2325893680 RIOHZDFWZMSAEY-OAHLLOKOSA-N 366.429 1.357 30 50 FDEA Cc1cc(NC(=O)N2CC[C@H](CS(C)(=O)=O)C2)c(C#N)cc1N(C)C 417156350 MFYHHGMSIMARIY-ZDUSSCGKSA-N 364.471 1.831 30 50 FDEA N#Cc1cccnc1N1CCN(C(=O)c2cnc(-c3ccncc3)nc2)CC1 97499609 UQCHTBQQCCMLGU-UHFFFAOYSA-N 371.404 1.768 30 50 FDEA NC(=S)C(=NNc1ccc(Br)cc1)C(=O)N1CCOCC1 254409945 UXLOKRYKRHMXSI-UHFFFAOYSA-N 371.260 1.362 30 50 FDEA CO[C@@H]1C[C@H](C(=O)NC2CCN(c3ncccc3C#N)CC2)CC[C@@H]1O 1704314916 YDDIVDJUXQSGDK-XOKHGSTOSA-N 358.442 1.214 30 50 FDEA Cc1noc([C@H]2C[C@H](O)CN2S(=O)(=O)c2c(F)cc(C#N)cc2F)n1 328624444 JWWKGQOHPQLTTI-JOYOIKCWSA-N 370.337 1.025 30 50 FDEA C[C@@H]1COC[C@@](CO)(CNC(=O)c2coc(C#N)c2)N1Cc1ccccc1 1875396484 JMDAQWTWRXPYQL-QRWLVFNGSA-N 369.421 1.533 30 50 FDEA Cn1nc(C[C@H]2CCCC[C@H]2NC(=O)c2ccc(C#N)cc2)n(C)c1=O 888099029 PICYDLXZLGJRMQ-HZPDHXFCSA-N 353.426 1.522 30 50 FDEA O=C([C@@H]1CC=CC[C@H]1/C(O)=N/Cc1nnc(C2CC2)o1)N1CCOCC1 329388025 REJQKBXCXPKZKD-ZIAGYGMSSA-N 360.414 1.845 30 50 FDEA CC1=CC(=O)[C@@H](C(c2ccc(Cl)cc2)[C@@H]2C(=O)C=C(C)NC2=O)C(=O)N1 214078458 DWXZNBFSCJWWRV-IRXDYDNUSA-N 372.808 1.861 30 50 FDEA C=CCc1c(C)nc(N)nc1N1CCC2(CC[C@H](CNC(C)=O)O2)CC1 95384260 NXVZQHYQUUIRGT-OAHLLOKOSA-N 359.474 1.750 30 50 FDEA CNC(=O)Cc1nc(-c2cccnc2N(C)C)n(-c2ccc(C#N)cc2)n1 1857674911 CSPVQHULOTWOAU-UHFFFAOYSA-N 361.409 1.555 30 50 FDEA C#CCCC1(CCNC(=O)CCn2c(=O)nc(O)c3ccccc32)N=N1 2325887187 XLPFBNIXZKVSFE-UHFFFAOYSA-N 353.382 1.574 30 50 FDEA CC(=O)C1=C(O)C(=O)N(CC(=O)O)[C@@H]1c1ccc(Br)cc1 4851795 MJTMYZLRKYINCY-GFCCVEGCSA-N 354.156 1.818 30 50 FDEA COc1cc(/C=N/NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)ccc1O 17072854 BIWMCYKLZBRQEU-OQLLNIDSSA-N 351.340 1.621 30 50 FDEA N#CC1(C(=O)N[C@@H]2C[C@H]3CO[C@@H](c4ccccc4)CN3C2)CCOCC1 1857729234 AWWQBSKNOOYATA-FGTMMUONSA-N 355.438 1.637 30 50 FDEA N#Cc1cccc(S(=O)(=O)N2CCN(c3ccc(C#N)nc3)CC2)c1 225830102 FATPCBHRWJJUHE-UHFFFAOYSA-N 353.407 1.336 30 50 FDEA COC(C)(C)C(=O)N[C@H]1CN(Cc2cc(C#N)n(C)c2C)C[C@@H]1C1CC1 91409899 ILPAKRFZTQRYSV-MSOLQXFVSA-N 358.486 1.957 30 50 FDEA N#Cc1cc(F)c(NC(=O)N2CCCN([C@H]3COC[C@@H]3O)CC2)cc1F 95519865 NAWWMEDYASLCSJ-HOTGVXAUSA-N 366.368 1.136 30 50 FDEA CCOC(=O)[C@]1(C(C)C)C[C@@H]1C(=O)N1CCC(C#N)(C(=O)OC)CC1 1875274371 XXADTQTWTSIXIN-ACJLOTCBSA-N 350.415 1.517 30 50 FDEA C[C@H]1CCN(C(=O)C2CCN(c3ccc(C#N)cn3)CC2)CC[S@]1=O 1875263845 MDSYYSKSZSZGPM-HWRSSNJWSA-N 360.483 1.539 30 50 FDEA N#Cc1ccc(N[C@@H]2CCO[C@H]2C2CCN(C(=O)c3cc[nH]n3)CC2)nc1 888103702 UJRPDGLWRKOFFO-QAPCUYQASA-N 366.425 1.798 30 50 FDEA COC(=O)c1ccc(CSc2nc(=O)n3ncc(C#N)c3[nH]2)c(OC)c1 2325863834 YHDRBFDUUILIKN-UHFFFAOYSA-N 371.378 1.377 30 50 FDEA C#CCCC1(CCNC(=O)CC2(c3ccccc3)CS(=O)(=O)C2)N=N1 2325900223 PSBWSIBSYCFCFP-UHFFFAOYSA-N 359.451 1.825 30 50 FDEA C#CCCC1(CCNC(=O)c2ccccc2NC(=O)Cn2cnnn2)N=N1 2325900843 LBGFXBWOQKBYJB-UHFFFAOYSA-N 366.385 1.007 30 50 FDEA C=CCn1c(CC(=O)Nc2ccccc2OC)nnc1SCC(N)=O 8785510 SQFDGAWZNBYFNS-UHFFFAOYSA-N 361.427 1.231 30 50 FDEA N#Cc1cccnc1-c1cccc(C(=O)N2CCN(Cc3nc[nH]n3)CC2)c1 426383182 WVJKLBJCJLCMIL-UHFFFAOYSA-N 373.420 1.696 30 50 FDEA CN(C)S(=O)(=O)Nc1cccc(NC(=O)N2CCC[C@H](C#N)C2)c1 96136321 XUGMLSXKCUOIMM-GFCCVEGCSA-N 351.432 1.672 30 50 FDEA C[C@]12O[C@]1(C)[C@]1(C)[C@H]2[C@H]2C=C[C@@]1(C)n1c(=O)n(-c3ccccc3)c(=O)n12 254569498 QISZJRBZRTYOQY-YFYJLLRASA-N 351.406 1.824 30 50 FDEA C#CCN(CC=C)C(=O)C[C@@H]1C(=O)NCCN1CCCc1ccccc1 12706837 MUVUSQYBORBBBI-LJQANCHMSA-N 353.466 1.458 30 50 FDEA C#CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1 13512404 VMYCYTXRPCOEJR-UHFFFAOYSA-N 358.785 1.147 30 50 FDEA C=CCN1CCCN(C(=O)C(=O)N2C[C@H]3C[C@]3(c3ccc(C)cc3)C2)CC1 2325779962 UZOYCOUKMDFVDY-DENIHFKCSA-N 367.493 1.815 30 50 FDEA C#CCCC1(CCNC(=O)CCn2nc(O)c3ccccc3c2=O)N=N1 2325899966 GNFXCCHFDFNYKP-UHFFFAOYSA-N 353.382 1.574 30 50 FDEA CC(C)Cc1cc(C(=O)N2CCN(c3ccc(C#N)cc3)C(=O)C2)n(C)n1 82114764 PHXBHXHQQVARDO-UHFFFAOYSA-N 365.437 1.979 30 50 FDEA N#CC1(C(=O)N2C[C@H](C3CC3)[C@@H](Nc3ccnc(N)n3)C2)CCOCC1 91605090 CFUWGUZEHKCKNS-KGLIPLIRSA-N 356.430 1.028 30 50 FDEA CN1CCC(NC(=O)[C@@H]2CO[C@H](CNc3ncc(C#N)cc3F)C2)CC1 2332237844 OHOADUOLCOHDJS-ZFWWWQNUSA-N 361.421 1.120 30 50 FDEA CC(CO)(CO)NC(=O)C(O)=Nc1ccc(OC2CCCCC2)cc1 328596732 VLJNFTFUZCHILJ-UHFFFAOYSA-N 350.415 1.846 30 50 FDEA CC(C)[C@H]1CN(Cc2ccncc2)C[C@@H]1NC(=O)C1(C#N)CCOCC1 91893913 LTUWZTGPOGKGKH-MSOLQXFVSA-N 356.470 1.975 30 50 FDEA Cc1nc2c(c(=O)n1C)CCN(C(=O)c1ccc(C#CC(C)(C)O)o1)CC2 299768081 FUVGTYJYRAUZSW-UHFFFAOYSA-N 369.421 1.045 30 50 FDEA CC(C)(O)C#Cc1cccc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)c1 1506399883 FMJJVTJBPTZSNL-SFHVURJKSA-N 366.417 1.341 30 50 FDEA C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@@H](N(C)CC(C)C)C2 14536971 UNSXDBMYDWCYPJ-QGZVFWFLSA-N 373.545 1.902 30 50 FDEA C[C@@H]1COC[C@@](CO)(CNc2cc(Br)cnc2C#N)N1C 1857530594 GNWIACSNGMVNCD-YGRLFVJLSA-N 355.236 1.209 30 50 FDEA COCCN(C)c1cnn([C@@H]2CCCN(c3cccc(C#N)n3)C2)c(=O)c1 328605762 PAFCWTQFNIKUPK-MRXNPFEDSA-N 368.441 1.434 30 50 FDEA C=CCNC(=O)C1CCN(S(=O)(=O)c2cc(F)ccc2OC)CC1 10302770 DLUYQYFHCQQYSO-UHFFFAOYSA-N 356.419 1.537 30 50 FDEA CC(=O)N1CCC(c2ccc(C(=O)N=C(N)N)cc2C(F)(F)F)CC1 68250805 QMHRLXNEGYTSRV-UHFFFAOYSA-N 356.348 1.845 30 50 FDEA in-vitro C[C@@]1(C2CCN(Cc3cn4ccccc4c3C#N)CC2)NC(=O)NC1=O 374109318 VEXGOGIWHRDVQA-IBGZPJMESA-N 351.410 1.621 30 50 FDEA C=CCN1C[C@@]2(C(=O)O)CN(c3ccc4cccc(OC)c4n3)C[C@H]2C1=O 77437989 YSOHAVDFXVMMNF-VBKZILBWSA-N 367.405 1.779 30 50 FDEA C=CCn1ncc(CN2C[C@@H]3COC[C@H](C2)N(Cc2[nH]cnc2C)C3)c1C 1772707070 ZBORQNKMGVMMGY-HKUYNNGSSA-N 370.501 1.742 30 50 FDEA CCn1nccc1[C@@H]1NC(=O)CC[C@@H]1NCc1ccc(OC)c(C#N)c1 849366612 PSAXTBSCSRBQJO-HNAYVOBHSA-N 353.426 1.893 30 50 FDEA N#C[C@@]12CCCCC[C@H]1CN(C(=O)c1cnn3cc(C(N)=O)cnc13)C2 1875356638 OCCUIRKKCVRGHK-SCLBCKFNSA-N 352.398 1.374 30 50 FDEA CS(=O)(=O)CC1CCN(/C(O)=N/C[C@H]2CCCCN2C2CC2)CC1 330216721 NIJBDIRQYGARNZ-MRXNPFEDSA-N 357.520 1.674 30 50 FDEA N#Cc1ccccc1C(=O)N1C[C@@H]2CC[C@H]1CN(C(=O)c1cnccn1)C2 1565509157 ASWYMLODAJCVTK-ZBFHGGJFSA-N 361.405 1.725 30 50 FDEA C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C=O)[C@H](C(=O)CO)CC[C@H]12 1857583034 PQSUYGKTWSAVDQ-JTDCBSPISA-N 360.450 1.846 30 50 FDEA Cn1cnc2cc(C(=O)N3CCN(c4ncccc4C#N)CC3)ccc2c1=O 216452401 UCTBNTXJKDRIPX-UHFFFAOYSA-N 374.404 1.163 30 50 FDEA N#Cc1cccnc1N1CCN(C(=O)NCc2n[nH]c3c2CCC3)CC1 426536270 KSGUOHXIGZDIDA-UHFFFAOYSA-N 351.414 1.197 30 50 FDEA C=CCN1C[C@@H]2CN(C(=O)c3cc(C(F)(F)F)n[nH]3)C[C@]2(C(=O)O)C1 91519069 NSERALWBHIDFAH-YMTOWFKASA-N 358.320 1.073 30 50 FDEA Cc1cc(C)c(C#N)c(N[C@@H]2CCN(C(=O)c3ccccn3)C[C@H]2O)n1 244673549 HRIZQLIGIRTFBB-NVXWUHKLSA-N 351.410 1.653 30 50 FDEA CC(C)(O)C#Cc1ccc(C(=O)NCc2cccnc2-n2cncn2)o1 1506421508 HOTNFBVZRNIPCX-UHFFFAOYSA-N 351.366 1.308 30 50 FDEA CC#CCN(Cc1ccco1)C(=O)c1cn(CC(=O)N(CC)CC)nn1 12315662 HGMGCXLWABKSPL-UHFFFAOYSA-N 357.414 1.405 30 50 FDEA C=CC(=O)N1CCC(C(=O)N2CCN(c3snc(C)c3C#N)CC2)CC1 1875365515 NJTOBOTYLKXXHR-UHFFFAOYSA-N 373.482 1.396 30 50 FDEA N#Cc1cccc2[nH]cc(C(=O)N3CCC4(CC3)CC(=O)NC[C@H]4O)c12 1875356597 MLPRZPLODSASQX-OAHLLOKOSA-N 352.394 1.143 30 50 FDEA COc1c[nH]c(C(=O)N2CC(=O)N(c3ccccc3C#N)C[C@H]2C)cc1=O 426548656 XYCHWYVEHXOABQ-GFCCVEGCSA-N 366.377 1.133 30 50 FDEA C=CCN1CC[C@@]2(CCC1=O)CN(C(=O)CCc1cn[nH]c1)CCN2C 91933037 HFUFFLYUGPTQBC-IBGZPJMESA-N 359.474 1.054 30 50 FDEA CC(C)CN(CC#Cc1ccccc1)C(=O)CCn1ccc(=O)[nH]c1=O 55154954 CERUDKOTXCSQGY-UHFFFAOYSA-N 353.422 1.463 30 50 FDEA COc1ccc(S(=O)(=O)N2CCN(c3oc(C)nc3C#N)CC2)cc1 170623643 ZRJQMAMULCSUOL-UHFFFAOYSA-N 362.411 1.374 30 50 FDEA CC(C)=CCO[C@H]1CCOC[C@H]1NS(=O)(=O)c1cccc(C#N)c1 220287906 WQYGAHZHSVYXEN-SJORKVTESA-N 350.440 1.977 30 50 FDEA C#CCCC1(CCC(=O)N[C@H]2CCN(c3ccc4nncn4n3)C2)N=N1 1875369090 YZDMPTYAXPPQAE-ZDUSSCGKSA-N 352.402 1.175 30 50 FDEA C[C@]1(C(=O)NS(=O)(=O)c2ccc(C#N)cc2C(F)(F)F)CCCO1 120669292 JNXNTXPPJGHDQL-CYBMUJFWSA-N 362.329 1.951 30 50 FDEA CC(=O)N1CCC[C@H](C/N=C(/O)N(C)[C@@H]2CCCN(c3cccnn3)C2)C1 330009284 GBKYTDDILDAJIO-IAGOWNOFSA-N 374.489 1.550 30 50 FDEA NC(=O)Cn1cc(/C=N\NS(=O)(=O)c2ccccc2)c2ccccc21 15933674 RZBLVDFAPNHDSO-GRSHGNNSSA-N 356.407 1.439 30 50 FDEA C[C@]12CC(=O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@@]2(O)[C@H](O)CO 256461432 UMAIDVARGWSZLM-HMPJBZRESA-N 360.450 1.558 30 50 FDEA Cn1cc(O[C@@H]2COC[C@@H]2NC(=O)c2ccc(C3(C#N)CC3)cc2)cn1 862923643 ZZPYAOCHAHAZHZ-DLBZAZTESA-N 352.394 1.551 30 50 FDEA CN(C)c1ccc2nnc(CNC(=O)CO[C@@H]3C#CCCCCC3)n2n1 2325798019 HUBOIKLPYDPIIP-AWEZNQCLSA-N 356.430 1.159 30 50 FDEA C/C(O)=N/[C@@]1(c2noc(C)n2)CCN(c2nc(N)c3ccccc3n2)C1 328611714 MODVSXJGUBFSHQ-KRWDZBQOSA-N 353.386 1.985 30 50 FDEA C=CCN1CC2(CCC1=O)CCN(C(=O)CN(C)Cc1cccnc1)CC2 91663447 ZZPQHLKIYZVTIB-UHFFFAOYSA-N 370.497 1.931 30 50 FDEA CN1CCN(c2nc3c(cc2C#N)CCCC3)C[C@@]12CCNC(=O)CC2 826773299 GPCJNQVISPSMLV-HXUWFJFHSA-N 353.470 1.623 30 50 FDEA C=CCn1cc(C(=O)N(Cc2nccn2CC)[C@H]2CC23CCNCC3)nn1 952887026 IJLMLARJPTXPIK-INIZCTEOSA-N 369.473 1.465 30 50 FDEA Cn1ncc2cc(C#N)c(N3CCN[C@@H](Cc4ccc(F)cc4)C3)nc21 2325798768 YTVSWVXSIGZFRI-KRWDZBQOSA-N 350.401 2.000 30 50 FDEA 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354.450 1.894 30 50 FDEA C=CCn1c(=O)c2c(nc(-n3nc(C)cc3C)n2CC(C)C)n(C)c1=O 12516185 IYJUIEVWZSSSJT-UHFFFAOYSA-N 356.430 1.541 30 50 FDEA N#Cc1ccc(N2CCC(NC(=O)NC[C@@H](O)c3ccncc3)CC2)nc1 1875264765 FNUXMMPOVIFDDW-QGZVFWFLSA-N 366.425 1.350 30 50 FDEA CNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@]1(C#N)CC12CCOCC2 2325767723 JCZGDOPMGIFXJP-JXFKEZNVSA-N 353.422 1.396 30 50 FDEA Cc1nc(O)c(C#N)cc1C(=O)N1CCC([C@H](C)N2CCN(C)CC2)CC1 77393238 JDQBPAFOWJYHBM-HNNXBMFYSA-N 371.485 1.455 30 50 FDEA N#Cc1ccccc1C(=O)N1CCc2c(nc(-c3ccccn3)[nH]c2=O)C1 71575772 GHBALIUOKBZQGX-UHFFFAOYSA-N 357.373 1.902 30 50 FDEA C[C@H](Oc1ccccc1C#N)C(=O)N1CCC[C@H]([C@]2(C)NC(=O)NC2=O)C1 242304994 YTXANFUEAQPCSF-PJFSTRORSA-N 370.409 1.162 30 50 FDEA CC1=C[C@@H]2[C@H](CC[C@]3(CO3)[C@H](O)[C@@H]3[C@H](O)[C@H](C)C[C@@]3(O)C1=O)C2(C)C 1077993035 VEFQDSXSELSHMX-DHJUFUDRSA-N 350.455 1.446 30 50 FDEA biogenic CC(C)CN1CCN(S(=O)(=O)c2cccc(C#N)c2)C[C@H]1CCO 952982289 WHXSJDUVIJOEOP-MRXNPFEDSA-N 351.472 1.272 30 50 FDEA 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C#CCN(CC#N)C(=O)CN1C(=O)N[C@@](C)(c2ccc3ccccc3c2)C1=O 225601514 YHXKXXCQKBOQLH-NRFANRHFSA-N 374.400 1.592 30 50 FDEA CC#CCS(=O)(=O)NC(=O)CCc1cc(OC)c(OC)c(OC)c1 241810047 SCQZFWOYDXIRRF-UHFFFAOYSA-N 355.412 1.114 30 50 FDEA C=C1[C@H]2C[C@@]3([C@H](C[C@H]2O)[C@@]24[C@@H](O)CC[C@@]5(C)CN(CC)[C@H]2[C@@H]3C[C@@H]54)[C@@H]1O 253369325 AZAZKLKDEOMJBJ-IPYDGWRASA-N 359.510 1.792 30 50 FDEA biogenic N#Cc1cc(F)cc(C2(C(=O)N[C@@H]3C[C@H](Cn4ccnc4)C[C@H]3O)CC2)c1 1875402893 NKKWBWPONLVQAV-BMGDILEWSA-N 368.412 1.881 30 50 FDEA N#Cc1cc(Cl)ccc1S(=O)(=O)N[C@@H]1C[C@@H](O)C12CCOCC2 888099425 YSZUGZAMCSTVNM-ZIAGYGMSSA-N 356.831 1.420 30 50 FDEA O=C1NC2=C(NC(=O)C1=Cc1ccccc1O)C(=O)c1ccccc1C2=O 22342484 VROGJKCXUMNVGA-UHFFFAOYSA-N 360.325 1.312 30 50 FDEA Cc1[nH]c(CN2CCn3nc([C@@H](O)c4nccn4C)cc3C2)cc1C#N 221440780 TXTLNOVXKQZTFO-QGZVFWFLSA-N 351.414 1.222 30 50 FDEA CN/C(=N\[N+](=O)[O-])N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 261494925 ULJWNRPILIIUJZ-UHFFFAOYSA-N 366.731 1.643 30 50 FDEA Cc1cc(C)c(C#N)c(N2C[C@@H]3CC[C@H](C2)C(=O)N3CC(=O)N(C)C)n1 216731173 XIZDJZUQIKVSTN-CABCVRRESA-N 355.442 1.086 30 50 FDEA CN(Cc1nccc(N)n1)[C@@H]1CCCN(C(O)=Nc2ccc(F)cn2)CC1 328621368 AJOCKYTUXAOPJZ-CQSZACIVSA-N 373.436 2.125 30 50 FDEA N#Cc1cccnc1N1CCC(N2CCC[C@H](C(=O)NC3CC3)C2)CC1 71771390 LKOOTZDUPSKQHV-INIZCTEOSA-N 353.470 1.913 30 50 FDEA CCN1CC[C@@]2(CCC1=O)CN(C(=O)c1ccccc1C#N)CCN2C 95375095 RUPOHHXBMSWVHN-FQEVSTJZSA-N 354.454 1.717 30 50 FDEA C=C1C[C@@H](OC(=O)/C(C)=C/CO)[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@H]1C=C[C@@]2(C)O 13326479 HCGYMFPNEDDKQY-LSOVPSQHSA-N 360.406 1.448 30 50 FDEA biogenic,in-vitro CC1(C)OB(c2cccc(S(=O)(=O)N3CCOCC3)c2)OC1(C)C 208395994 ZEUMGBPVEVHYQF-UHFFFAOYSA-N 353.249 1.007 30 50 FDEA in-vitro C=CCn1c(-c2ccc(F)cc2)cn2cc(C(=O)N3CC(O)C3)nc2c1=O 72473951 GHZDSXDZDSTQHB-UHFFFAOYSA-N 368.368 1.305 30 50 FDEA C[C@H]1CC[C@@H](C(=O)NS(=O)(=O)c2cc(Br)cc(C#N)c2)O1 126322608 GHDIIHAASSVTKE-UFBFGSQYSA-N 373.228 1.693 30 50 FDEA CC(=O)N[C@H](N1CCOCC1)C(F)(F)C(F)(F)C(F)(F)C(F)F 97950958 RVHKHGCTGWZBIT-MRVPVSSYSA-N 358.229 1.952 30 50 FDEA C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]3CC[C@](O)(C(=O)CO)[C@]3(C)C[C@@H]3O[C@@]312 257373174 WQMGIEOKPKMWEY-FWFWZGOMSA-N 358.434 1.718 30 50 FDEA N#Cc1cc(C(=O)N[C@@H]2C[C@@H](O)C23CCOCC3)ccc1N1CCCC1 888095249 STNSWELTVBOSQO-QZTJIDSGSA-N 355.438 1.818 30 50 FDEA Cc1ccc(-c2nnc(S)n2CC(=O)NC2(C#N)CCOCC2)cc1 115469895 VPDNXPLKFYZWQF-UHFFFAOYSA-N 357.439 1.731 30 50 FDEA N#Cc1ccc(N2CCC(Cn3cc(CN4CC[C@@H](O)C4)nn3)CC2)nc1 23429163 TWCPGPAZHSIMRT-GOSISDBHSA-N 367.457 1.028 30 50 FDEA O/C(=N/CCc1ccc(-n2cccn2)cc1)N1CCN2CCOC[C@@H]2C1 329839983 NBMVEOWLSZLXAQ-SFHVURJKSA-N 355.442 1.345 30 50 FDEA C=CCOc1cccc(C(=O)N2C[C@H]3CC[C@@H]2CN(CC(=O)N(C)C)C3)c1 91416614 BTQADJPYHFLMOO-FUHWJXTLSA-N 371.481 1.876 30 50 FDEA N#Cc1cnc(N2CCN(C(=O)c3cnc4[nH]c(O)nc4c3)CC2)c(F)c1 1875323970 FKVOFRAHHUABQQ-UHFFFAOYSA-N 367.344 1.032 30 50 FDEA CCn1c(CC2CCN(c3nc(C)cc(C)c3C#N)CC2)nn(C)c1=O 67855006 CWKLNQJDWFMNJS-UHFFFAOYSA-N 354.458 1.944 30 50 FDEA CN(C)c1cc(C#N)cc(C(=O)N[C@@H]2CCCN(c3ccnn3C)C2)c1 294147024 HIYXNSYFCSDXPQ-MRXNPFEDSA-N 352.442 1.757 30 50 FDEA CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc([N+](=O)[O-])c1O 101021667 XTIPKCWKHBWVRX-OOPNFTMISA-N 371.349 1.840 30 50 FDEA COCCNC(=O)[C@H]1CCCN(C2CCN(c3cccc(C#N)n3)CC2)C1 71762886 YPNSNIHIBZWSCY-INIZCTEOSA-N 371.485 1.397 30 50 FDEA CCCn1ncc(C(=O)N2CCN(c3ccc(C#N)cc3)C(=O)C2)c1C 82098165 HUXSMCCATNXBNQ-UHFFFAOYSA-N 351.410 1.962 30 50 FDEA CCCCCCCCCCCC(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 95713849 HABWUWJGNVZVPU-SOVHRIKKSA-N 362.463 1.250 30 50 FDEA in-vitro CCn1cc([C@H]2CN(S(=O)(=O)c3ccc(F)cc3C#N)CCO2)cn1 189224479 VXIJYRQKOMDBTB-OAHLLOKOSA-N 364.402 1.676 30 50 FDEA C#CCCC1(CCC(=O)NCCn2c(O)nc3ccccc3c2=O)N=N1 2325895056 XAYXWEQFSGNORU-UHFFFAOYSA-N 353.382 1.574 30 50 FDEA Cc1cc([C@@H](C(=O)O)N2CCN(c3nccnc3C#N)CC2)ccc1F 55061204 FTVTYXKTCMOTTI-INIZCTEOSA-N 355.373 1.744 30 50 FDEA COc1ccccc1N/N=C1/C(=O)N(C(N)=S)N=C1c1ccccc1 100512833 ZQRMPZKMOOQZOA-HMMYKYKNSA-N 353.407 1.953 30 50 FDEA COc1nccc(NCc2cc3n(n2)CCCN(C(=O)N(C)C)C3)c1C#N 82160423 MWQADIDLOBEEKK-UHFFFAOYSA-N 369.429 1.658 30 50 FDEA CCS(=O)(=O)N(C)C1CCN(C(=O)c2ccc(F)c(C#N)c2)CC1 279196564 MCOMFXKVIKNBLE-UHFFFAOYSA-N 353.419 1.583 30 50 FDEA O/C(=N/C1CCOCC1)N1CCO[C@@H](c2ccnc(N3CCCC3)n2)C1 328646155 ZZBGQDGMDZZYCC-MRXNPFEDSA-N 361.446 1.543 30 50 FDEA Cc1cc(C)n(CCNC(=O)c2cccc(C#CC(C)(C)O)c2)c(=O)n1 65462206 BAVIGWKTKDZKAO-UHFFFAOYSA-N 353.422 1.413 30 50 FDEA N#CCCCS(=O)(=O)NC[C@H]1CCc2nc(C(F)(F)F)cn2C1 328630371 PTHQPMPUFUIERC-SNVBAGLBSA-N 350.366 1.687 30 50 FDEA N#Cc1cc2c(nc1N1CC[C@@]3(CCCN(CCO)C3=O)C1)CCCC2 91679122 KSRWCWZOTFBTKP-FQEVSTJZSA-N 354.454 1.643 30 50 FDEA Cn1c(CN2CCN(c3ccc(C#N)cc3)CC2)nnc1[C@H]1C[C@@H](N)C1 243900892 AXGDSMOHRLASRH-IYBDPMFKSA-N 351.458 1.214 30 50 FDEA N#Cc1nc[nH]c1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 1940196272 XCLJEWZARRDJSG-ZDUSSCGKSA-N 363.374 1.212 30 50 FDEA C=CCN1C(=O)/C(=C\c2cc(Cl)c(O)c(OC)c2)C(=O)NC1=S 15012418 YOKXELRIGMPSIG-UITAMQMPSA-N 352.799 1.867 30 50 FDEA Cc1noc([C@@H]2CCN(/C(O)=N/[C@@H]3CCN(CC(F)(F)F)C3=O)C2)n1 328973778 CDKCJVVNFQOBAD-NXEZZACHSA-N 361.324 1.245 30 50 FDEA Cn1cc([C@H]2OCC[C@@H]2NS(=O)(=O)c2cccc(F)c2C#N)cn1 328635801 VDPFFCICYORVLB-DZGCQCFKSA-N 350.375 1.239 30 50 FDEA N#Cc1cccnc1N1CCC(NC(=O)c2cnn3c2CCCC3)CC1 72144530 KZHYQONWYXMZAK-UHFFFAOYSA-N 350.426 1.885 30 50 FDEA COCCOC(=O)NC(=O)Nc1cccc(B2OC(C)(C)C(C)(C)O2)c1 169808867 MDPWSAJDRNOPFU-UHFFFAOYSA-N 364.207 1.890 30 50 FDEA CC1(C)OB(c2ccc(NC(=O)N3CCOCC3)c(F)c2)OC1(C)C 405157416 XWXHGDGXHDFHGV-UHFFFAOYSA-N 350.199 1.989 30 50 FDEA CN(Cc1nccc(N)n1)[C@H]1CCCN(C(O)=Nc2cccnc2)CC1 328653056 WSNSHDXMWKANPN-HNNXBMFYSA-N 355.446 1.986 30 50 FDEA N#Cc1ccccc1/C=C/C(=O)N1CCC(N2CCC[C@H]2C(N)=O)CC1 362947730 MYROGEZYFXDQNC-DVBCCOPCSA-N 352.438 1.512 30 50 FDEA C[C@H]1C(=O)N2CCC[C@H]2CN1S(=O)(=O)c1ccc(C#N)cc1Cl 1772702984 BPBFOIFSYFGLDV-JQWIXIFHSA-N 353.831 1.595 30 50 FDEA C#CCCC1(CCNC(=O)CNC(=O)c2c[nH]c3ccccc3c2=O)N=N1 2325887314 FYTABKDOOHBEFE-UHFFFAOYSA-N 365.393 1.340 30 50 FDEA C#CCCC1(CCC(=O)N2CCO[C@H](CN(C)c3cccnn3)C2)N=N1 2325892497 PAFWCXVVEUTXIA-OAHLLOKOSA-N 356.430 1.496 30 50 FDEA COC(=O)c1ccc([C@@H]2CC(=O)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)cc1 6820002 SYHBDYUFZKQKFW-AKWBHNSASA-N 371.389 1.729 30 50 FDEA CCN(C(=O)c1cccc(-c2ccnc(OC)c2C#N)c1)[C@H]1COC[C@@H]1O 299778905 RNJNXAXEMCWOML-ROUUACIJSA-N 367.405 1.851 30 50 FDEA C[C@@H](CNC(=O)N1CCC(C#N)(c2ccccc2)CC1)N1CCN(C)CC1 584893263 AONDWZCKGXYKMH-SFHVURJKSA-N 369.513 1.889 30 50 FDEA N#Cc1cc(F)cc(C(=O)N2C[C@H](O)[C@]3(C2)[C@H](c2ccccc2)[C@H]3CO)c1 1857737856 GTKAIFQMIYDNEL-RCLSDMTESA-N 366.392 1.906 30 50 FDEA C[C@@H]1CCN(C(=O)C2CCN(c3ccc(C#N)cn3)CC2)CC[S@@]1=O 1875263846 MDSYYSKSZSZGPM-PWECECGKSA-N 360.483 1.539 30 50 FDEA CN(C[C@@H](O)c1ccc(C#N)cc1)C(=O)Nc1cn([C@H]2CCOC2)nn1 1875405248 BESNXOIPHCCWKQ-LSDHHAIUSA-N 356.386 1.308 30 50 FDEA N#C[C@@H]1CN(C(=O)NCc2cccc(C(=O)NC[C@H]3CCCO3)c2)CCO1 332801606 YLLKOQQUZJOLCS-IAGOWNOFSA-N 372.425 1.029 30 50 FDEA COc1nccc(N2CCC(c3nnc(CN(C)C)n3C)CC2)c1C#N 77287927 RHYBZEANEQZNGW-UHFFFAOYSA-N 355.446 1.536 30 50 FDEA Cc1c(CN2CCCn3nc([C@@H](O)CN(C)C)cc3C2)cc(C#N)n1C 220378726 RQBMUXQHBQPCTA-IBGZPJMESA-N 356.474 1.403 30 50 FDEA C=C(C)CNC(=O)C[C@@H]1C(=O)NCCN1Cc1ccc(F)cc1Cl 15066537 FQUJXJDBYMXSHA-OAHLLOKOSA-N 353.825 1.862 30 50 FDEA CN(C)C[C@H]1C[C@@H](O)CN1c1cc(NCCc2cccc(C#N)c2)ncn1 1875398589 XIMYCBFNASMXHC-QZTJIDSGSA-N 366.469 1.504 30 50 FDEA N#Cc1cccc(N2CCC(N3CCC[C@H](C(=O)NC4CC4)C3)CC2)n1 71746822 ZBWHRJFDYZWONK-HNNXBMFYSA-N 353.470 1.913 30 50 FDEA Cc1c(C#N)c2ccccc2n1CC(=O)N1CCC[C@](O)(CN(C)C)C1 72163730 UQSHRTCTFXQTTN-FQEVSTJZSA-N 354.454 1.737 30 50 FDEA N#Cc1ccc(O)c(-c2ccc(C(=O)N3CCNC(=O)[C@H]3CCO)cc2)c1 426517999 WPYKLBBLTMOYSM-QGZVFWFLSA-N 365.389 1.254 30 50 FDEA N#Cc1ccccc1N1CCN(Cc2noc([C@@H]3CCCO3)n2)CC1=O 91460247 WKRHCPWCSPTNEK-HNNXBMFYSA-N 353.382 1.642 30 50 FDEA CCC#CCN1C[C@@H](NC(=O)c2ccc(Cl)cn2)C[C@H]1C(=O)NCC 96131083 WLOWIPPRXZZRPN-HOCLYGCPSA-N 362.861 1.457 30 50 FDEA CCc1nnc(N[C@@H]2CCCN(c3nccn(C)c3=O)C2)c(C#N)c1CC 275783181 YSZSLGZPQKMYQM-CYBMUJFWSA-N 367.457 1.648 30 50 FDEA C#CCOc1ccc(C(=O)NS(=O)(=O)c2ccc(Cl)cn2)cc1 170645725 YZNSTHGCFMBODH-UHFFFAOYSA-N 350.783 1.866 30 50 FDEA C=CC(=O)N1CCC[C@H](C(=O)N2CCN(c3snc(C)c3C#N)CC2)C1 1875371825 MSZCYBQGGGECIP-AWEZNQCLSA-N 373.482 1.396 30 50 FDEA Cc1nc(O)c(C#N)cc1-c1nc(CC(N)=O)nn1-c1ccc2c(c1)CCC2 2356145271 IXCFKBZCYMUQEX-UHFFFAOYSA-N 374.404 1.732 30 50 FDEA COC(=O)COc1ccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 100889324 UOAUEQCEXOXAMD-ZRMXITSOSA-N 354.362 1.379 30 50 FDEA CCc1ncc(N/C(O)=N/[C@@H]2CCO[C@]3(CCS(=O)(=O)C3)C2)cn1 329215162 MGUJRDHDDPILBL-IAQYHMDHSA-N 354.432 1.101 30 50 FDEA CCN1CCN(C[C@@H]2CN(c3nc(C(C)C)ccc3C#N)C[C@@H]2CO)CC1 95363074 VCEFXYGSWBDWOU-RTBURBONSA-N 371.529 1.759 30 50 FDEA CCn1cc(CN2C[C@@H]3CC[C@H]2CN(C(=O)c2cnccn2)C3)cc1C#N 1565513782 BVRNHVGADBCERL-RDJZCZTQSA-N 364.453 1.906 30 50 FDEA CO[C@@H]1OC[C@H]2OC(C)(C)O[C@H]2[C@@H]1OS(=O)(=O)c1ccc(C)cc1 5363462 KTMSTUJYKUUYGJ-APIJFGDWSA-N 358.412 1.592 30 50 FDEA CN(C)C(=O)[C@H]1CC[C@@H](/C(O)=N/[C@H]2CCCO[C@@H]2c2cnn(C)c2)O1 329519762 QCUPUZCXBOHXMK-BYNSBNAKSA-N 350.419 1.233 30 50 FDEA CN(C)C(=O)c1nn(C)cc1CN1CC[C@@H](Nc2cccnc2C#N)C1 952889553 HBXLRBORCWBYFZ-CQSZACIVSA-N 353.430 1.075 30 50 FDEA C#CCCC1(CCC(=O)NS(=O)(=O)c2cnccc2OCC)N=N1 2325900569 ALBFHALGHTYMDE-UHFFFAOYSA-N 350.400 1.641 30 50 FDEA COC(=O)C1=C(N)N(C)c2ccccc2[C@@]12C(=O)OC1=C2C(=O)CCC1 4840279 YNWHWGJALGUCHX-IBGZPJMESA-N 354.362 1.281 30 50 FDEA CC1(C)OB(c2cnn(CCN3C(=O)c4ccccc4C3=O)c2)OC1(C)C 170005041 LLNIVLRKZAEEPK-UHFFFAOYSA-N 367.214 1.479 30 50 FDEA CCOc1ccc(/C=N\Nc2nc3c(c(=O)n(C)c(=O)n3C)n2CC)cc1 71782644 KKGSTBMETVLKLS-ODLFYWEKSA-N 370.413 1.298 30 50 FDEA C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]3CC[C@](O)(C(=O)CO)[C@]3(C)C[C@@H]3O[C@]312 257373176 WQMGIEOKPKMWEY-YLEISWEHSA-N 358.434 1.718 30 50 FDEA C=CCN1C[C@@H](C(=O)N2CCN(C3C4CC5CC(C4)CC3C5)CC2)CC1=O 820474894 XANNMVKJKZESFD-WLGSGIEKSA-N 371.525 1.990 30 50 FDEA COC1(OC)CCN(C(=O)OCc2ccccc2)C[C@H]1OS(C)(=O)=O 261507068 DXPWJSDJWRMRPQ-CQSZACIVSA-N 373.427 1.363 30 50 FDEA CC(=O)NCc1cc(O[C@@H]2CCN(c3nnc(C)c(C)c3C#N)C2)ccn1 886038230 VAWKGOYIJPAXLV-QGZVFWFLSA-N 366.425 1.654 30 50 FDEA Cc1nn(CCO)c(C)c1-c1c(C)c(-c2cnn(C)c2)nc(N)c1C#N 71748869 WPYIWADREQDFRL-UHFFFAOYSA-N 351.414 1.717 30 50 FDEA C[C@@H]1COC[C@@](CO)(CNC2CCC(C#N)(c3ccccn3)CC2)N1C 1875398749 DFVORNPGRMAFCP-OQUMVOOASA-N 358.486 1.457 30 50 FDEA CCc1noc([C@@]23CCN(C)C[C@@H]2CN(c2snc(C)c2C#N)C3)n1 1875392339 YSEREYZYDDSBBL-SJKOYZFVSA-N 358.471 1.978 30 50 FDEA COc1ccc([C@@H]2[C@@]3(C#N)C(N)=NC(OC)(OC)[C@@]23C#N)c(OC)c1OC 15319209 SHZCIZDFORDIAJ-PVAVHDDUSA-N 372.381 1.147 30 50 FDEA Cc1nc(CN2CC[C@@H](NC(=O)c3ccc(C#N)nc3)[C@H](O)C2)cs1 299787969 UGZXQORBFMAFOW-HZPDHXFCSA-N 357.439 1.083 30 50 FDEA C=CCN1C[C@@H](C(=O)NC2CCN(Cc3cccc(O)c3)CC2)CC1=O 952871909 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C=C(C)COc1cccc(CNC[C@H]2CN(S(C)(=O)=O)CCO2)c1 55167449 QFRPQOQYCOFUOP-KRWDZBQOSA-N 354.472 1.392 30 50 FDEA C=CCSc1nnc(NC(=O)[C@H]2CCCN(S(C)(=O)=O)C2)s1 25898267 NLNFPOFSWZDCJL-VIFPVBQESA-N 362.502 1.426 30 50 FDEA CO[C@@H]1CC[C@@H]2OCCN(S(=O)(=O)Cc3cc(C#N)ccc3F)[C@H]2C1 332348955 MUFKUUCLHUKQHT-PVAVHDDUSA-N 368.430 1.795 30 50 FDEA C[C@H]1CN(C[C@@H]2CN(Cc3ccc(C#CCO)cc3)C[C@@H]2CO)C[C@@H](C)O1 91255706 ZRIWAYBARGPGJY-GMQQQROESA-N 372.509 1.180 30 50 FDEA Cc1cc(C#N)ccc1-c1cccc(C(=O)N2CCNC(=O)[C@@H]2CCO)c1 299759013 MNCTZOHHAKLOLC-IBGZPJMESA-N 363.417 1.857 30 50 FDEA COc1cc(/C=N/N=C2/NC(=O)[C@@H](CC(=O)O)S2)cc(OC)c1OC 5577993 GRZBITUAWOJSNW-PFJSLNBISA-N 367.383 1.109 30 50 FDEA N#Cc1cccnc1N1CCC(NC(=O)c2nc(=O)[nH]c3ccccc23)CC1 218673728 UEHMAHJRDTVNJA-UHFFFAOYSA-N 374.404 1.589 30 50 FDEA N#Cc1cccc(CC(=O)N2CCC(C[C@H]3OCC[C@H]3C(N)=O)CC2)c1 952886225 JKNAQPZOAJSOHG-QZTJIDSGSA-N 355.438 1.620 30 50 FDEA C=C(C)[C@@H]1OCC[C@H]1CNC(=O)C(=O)N[C@H]1CC[C@H](C(=O)OCC)CC1 1875281530 GEVBWNUVPNIZQS-VGWMRTNUSA-N 366.458 1.322 30 50 FDEA C=CCn1cc(CN2CCCn3nc(C(=O)NC4CC4)cc3C2)c(C)n1 65380496 JPOKNCKDQVMCAO-UHFFFAOYSA-N 354.458 1.872 30 50 FDEA Cn1c(CN2CCOCC2)nnc1[C@@H]1CCCN(c2cc(C#N)ccn2)C1 72478082 WQZPQMIFXFOWPA-MRXNPFEDSA-N 367.457 1.298 30 50 FDEA CNC(=O)c1ccn([C@@H]2CCCN(Cc3cc(C#N)ccc3OC)C2)n1 328628659 HLKJIASPZZOVLT-MRXNPFEDSA-N 353.426 1.960 30 50 FDEA CC(=O)N1CC2(CCN(Cc3cc(C#N)n(C)c3C)CC2)C[C@H]1C(=O)O 92037850 QSNFASUDHYWHBO-KRWDZBQOSA-N 358.442 1.493 30 50 FDEA C=CCOc1cccc(NC(=O)NC[C@H]2CN(S(C)(=O)=O)CCO2)c1 97717465 PYGWOYZNUGJTOW-HNNXBMFYSA-N 369.443 1.033 30 50 FDEA C#CCCC1(CCC(=O)N2CCN([C@H](C(N)=O)c3ccccc3)CC2)N=N1 952883336 YWYSFYBXUXKYCI-SFHVURJKSA-N 367.453 1.713 30 50 FDEA CN(C)c1ncn(-c2cccc(N=C(O)N3CC[C@@H](N4CC=CC4)C3)c2)n1 330011282 ISQKZBJZIBMZDN-QGZVFWFLSA-N 367.457 1.825 30 50 FDEA C#CCCC1(CCC(=O)N2C[C@H](OC)C[C@H]2c2nnc3cnccn23)N=N1 2325886600 BQAHEYRZTBNBHZ-KGLIPLIRSA-N 367.413 1.768 30 50 FDEA COCCN1CC[C@H](/N=C(/O)c2sccc2S(=O)(=O)N(C)C)C1 330703556 IVBRPOMMMACMOB-NSHDSACASA-N 361.489 1.024 30 50 FDEA C[C@H]1CN(CC(=O)NC2CCN(c3ncccc3C#N)CC2)C[C@@H](C)O1 299794393 KFJBMAQYVUGBMZ-GASCZTMLSA-N 357.458 1.147 30 50 FDEA CC1(C)COB(c2cc(C#N)c(B3OCC(C)(C)CO3)cc2Cl)OC1 169746585 QJVLPNSCIQJOBO-UHFFFAOYSA-N 361.443 1.748 30 50 FDEA C#CCCC1(CCC(=O)N2CCN([C@@H](C(N)=O)c3ccccc3)CC2)N=N1 952883334 YWYSFYBXUXKYCI-GOSISDBHSA-N 367.453 1.713 30 50 FDEA CC(=O)Nc1ccc(S(=O)(=O)ON2C(=O)c3ccccc3C2=O)cc1 2841931 ZSXJZHICUSBHFA-UHFFFAOYSA-N 360.347 1.562 30 50 FDEA CC(C)NC(=O)[C@@H]1C[C@H](N)CN1C(=O)CC1=C(c2ccccc2)CCC1=O 67921232 MRYSJWZBPGVPQG-YJBOKZPZSA-N 369.465 1.646 30 50 FDEA COC(=O)c1n[nH]cc1-c1c(C#N)c(N)nc2c1CN(C(=O)C(C)C)CC2 72153416 DPATUUMXBDSSQR-UHFFFAOYSA-N 368.397 1.253 30 50 FDEA CN(C)c1cc(C#N)cc(C(=O)N[C@H]2CCCN(c3ccnn3C)C2)c1 294147021 HIYXNSYFCSDXPQ-INIZCTEOSA-N 352.442 1.757 30 50 FDEA Cc1ccc([C@H]2c3c(nc(N4CCOCC4)[nH]c3=O)NC(=O)[C@@H]2C#N)cc1 19961414 ABBZESSWESCGBN-ZIAGYGMSSA-N 365.393 1.139 30 50 FDEA CN(CC(=O)N[C@@H]1CCCN2CCSC[C@@H]12)c1ccc(C#N)cc1F 2325774348 POKPQYISZIOKTD-WBVHZDCISA-N 362.474 1.830 30 50 FDEA COc1ccc2[nH]nc(C(=O)N3CCN(c4cc(C#N)ccn4)CC3)c2c1 1875281699 QLNBTEJLWAQZFK-UHFFFAOYSA-N 362.393 1.801 30 50 FDEA N#CCCn1cc(C(=O)N2CCOCC2)c(-c2ccc([N+](=O)[O-])cc2)n1 3372285 YAMQGYOJDKYSMX-UHFFFAOYSA-N 355.354 1.844 30 50 FDEA CCN1C(=O)/C(=C/c2ccc(NC(C)=O)cc2)S/C1=N\n1cnnc1 5598028 MDVUXDKWTXTFDS-JWQHHXQUSA-N 356.411 1.992 30 50 FDEA Cc1cc(C#N)ccc1C(=O)N1CCN(S(=O)(=O)Cc2ccon2)CC1 126095894 HUKYRLLCTQRPQO-UHFFFAOYSA-N 374.422 1.143 30 50 FDEA Cc1c(C#N)c2ccccc2n1CC(=O)N1CCO[C@@]2(CNCCOC2)C1 72162585 JBHJUVQKKMRSCB-FQEVSTJZSA-N 368.437 1.039 30 50 FDEA N#Cc1cnc(N2CCN(Cc3cccn3-c3ccccn3)CC2)nc1N 65393649 BIEUGGNOSZGCFF-UHFFFAOYSA-N 360.425 1.438 30 50 FDEA O=C(C1CC1)N1CCC[C@H](/C(O)=N/CCC2CCS(=O)(=O)CC2)C1 328997189 KCHQBJHGPPHGTP-HNNXBMFYSA-N 356.488 1.806 30 50 FDEA N#C[C@@H]1CN(/C(O)=N/Cc2cccc(/C(O)=N/C[C@@H]3CCCO3)c2)CCO1 329203448 YLLKOQQUZJOLCS-DLBZAZTESA-N 372.425 1.809 30 50 FDEA O=C1NC(=O)N2CCN(C(=O)Nc3ccccc3C#Cc3ccccc3)C[C@H]12 493912439 MIXKPVCOZZJWSC-GOSISDBHSA-N 374.400 1.854 30 50 FDEA C[C@@H]1CN(c2ccccc2C#N)C(=O)CN1C(=O)c1ccc2nonc2c1 82093058 AEVPRHMBIBBRQT-GFCCVEGCSA-N 361.361 1.972 30 50 FDEA N#Cc1ccc(O[C@@H]2COCC[C@H]2NC(=O)CCCN2CCCC2=O)cc1 223200296 INKCIXZFXOFAJK-QZTJIDSGSA-N 371.437 1.613 30 50 FDEA C[C@]12C=CC(=O)C=C1CC[C@H]1[C@H]2C(=O)C[C@]2(C)[C@@H]1CC[C@@]2(O)[C@@H](O)CO 256461433 UMAIDVARGWSZLM-IUAIVACJSA-N 360.450 1.558 30 50 FDEA N#Cc1cccc(CN2C[C@H]3COC[C@@H]2CN(C(=O)Cn2cccn2)C3)c1 1772705467 RPWZAZDIBYNEED-MOPGFXCFSA-N 365.437 1.114 30 50 FDEA C[C@H](C#N)NC(=O)c1sccc1S(=O)(=O)N1CCCC[C@H]1CCO 864096881 QTVGDCXZKPOFNA-NEPJUHHUSA-N 371.484 1.316 30 50 FDEA COCCn1ccnc1[C@H]1N(S(=O)(=O)CC2(C#N)CC2)CC1(C)C 952893883 LSOXYJOBUAUZLK-CYBMUJFWSA-N 352.460 1.546 30 50 FDEA C#CCCC1(CCNC(=O)c2cnn(CC(=O)NC3CCCC3)c2)N=N1 2325893580 GLESVSCXYZRKCW-UHFFFAOYSA-N 356.430 1.637 30 50 FDEA C=CCn1c(=O)c2c(nc3n(Cc4ccco4)c(C)c(C)n23)n(C)c1=O 4250885 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C[C@H]1CN(c2nccnc2C#N)CCN1C(=O)NC[C@H]1C[C@@H](C)O[C@@H]1C 331852013 HWKDHELUHCDKIY-GBJTYRQASA-N 358.446 1.382 30 50 FDEA C[C@H](C(=O)NS(=O)(=O)CC1(C#N)CC1)n1ccc(C(F)(F)F)n1 1875313659 WCRPVHPVNOIWGO-MRVPVSSYSA-N 350.322 1.213 30 50 FDEA N#Cc1nccnc1NC1CCC2(CC1)CN(C(=O)[C@@H]1C[C@@H]1F)CCO2 1875406014 UTBQUXGJTDRDJN-NTXUUIFSSA-N 359.405 1.658 30 50 FDEA N#Cc1c(NCCCN2CCS(=O)(=O)CC2)cccc1-n1cccc1 2325761441 BPTINTMXZBCLPB-UHFFFAOYSA-N 358.467 1.881 30 50 FDEA C#C[C@]1(O)[C@H](COC(=O)c2ccc(Cl)cc2)O[C@H]2OC(C)(C)O[C@H]21 253470863 HDJGOJJSEKOAAY-YXPYIKCWSA-N 352.770 1.738 30 50 FDEA C=C[C@@]12CN(C)[C@H]3[C@H]4CO[C@@H](C[C@H]41)[C@]1(C(=O)N(OC)c4ccccc41)[C@H]32 257545524 SSSCMFCWHWCCEH-LECKFLKESA-N 352.434 1.984 30 50 FDEA biogenic CO[C@@H]1C[C@H](CNC(=O)c2ccc(C#N)cc2C)N(c2ccncn2)C1 952887348 OQNPWPRHHJZJPS-HZPDHXFCSA-N 351.410 1.680 30 50 FDEA CC(=O)NCc1cc(O[C@H]2CCN(c3ccc(C#N)c(C)n3)C2)ccn1 886068583 JDMATNPFEBEPFA-SFHVURJKSA-N 351.410 1.951 30 50 FDEA 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30 50 FDEA C[C@@H](NC(=O)c1ccc(Br)cc1)C(=O)/N=C1/NCCS1 1144384 AZSHSQPLFCXXRF-MRVPVSSYSA-N 356.245 1.786 30 50 FDEA O=C(O)C[C@@H]1S/C(=N/N=C/c2ccc(Br)cc2)NC1=O 5344361 BWOUJPRBGHSJCP-RGEMTFFCSA-N 356.201 1.845 30 50 FDEA COc1cc(C#N)ccc1OC[C@H]1CCCN(CCN2CCOCC2)C1 1875239792 GJQCCWSNQXIRLQ-SFHVURJKSA-N 359.470 1.990 30 50 FDEA C#CCCC1(CCC(=O)N2CCc3[nH]cc(C(=O)OC)c(=O)c3C2)N=N1 1875387775 WSEHNRYFVRZEIK-UHFFFAOYSA-N 356.382 1.402 30 50 FDEA Cc1cc(=O)n2c3ccccc3n(C[C@@H](O)CN3CCCC3)c2c1C#N 4758005 OVUAANGIRUYVRY-HNNXBMFYSA-N 350.422 1.891 30 50 FDEA CCN1CCO[C@H](CN2CCN(C(=O)c3ccc(C#N)cc3C)CC2)C1 363528194 BBHQNFVBWULKFY-SFHVURJKSA-N 356.470 1.345 30 50 FDEA CN1C[C@H](NC(=O)C2CCN(c3ccc(C#N)cc3F)CC2)CCC1=O 286649168 ZEMJUEMECKPUQU-OAHLLOKOSA-N 358.417 1.651 30 50 FDEA C[C@@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]34O[C@H]4C[C@@]2(C)[C@]1(O)C(=O)CO 253527834 GBDXNHBVYAMODG-KSOJGUQGSA-N 372.461 1.964 30 50 FDEA CCN1CCN(S(=O)(=O)c2cccc(F)c2C#N)C[C@@H]1c1ncc[nH]1 328627782 NCLUPWMXLWAIAB-CQSZACIVSA-N 363.418 1.488 30 50 FDEA Cn1cc(C(O)=Nc2ccc(N3CCOCC3)cn2)c([C@@H]2CCOC2)n1 329858475 OBXSTBPYINFGPA-CYBMUJFWSA-N 357.414 1.792 30 50 FDEA COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CCC2)[C@H]1c1ccccc1C 9483563 JHFICKCBNDCREY-MRXNPFEDSA-N 366.417 1.958 30 50 FDEA CN(C[C@@H]1CCCN(C)[C@H]1c1cnn(C)c1)/C(O)=N/CCn1ccnc1 328625038 KHKWDMLEGASNPX-DOTOQJQBSA-N 359.478 1.546 30 50 FDEA N#C[C@@H]1N(C(=O)[C@@H]2CC(=O)N(CC(F)(F)F)C2)CCC[C@@]12CCCCO2 329837741 ILTRJQNZTJRAIB-WWGRRREGSA-N 373.375 1.851 30 50 FDEA CNC(=O)C[C@H]1COCCN1C(=O)CC1=C(c2ccccc2)CCC1=O 72421988 GGLUCWQOGGKOHK-HNNXBMFYSA-N 356.422 1.557 30 50 FDEA Cc1nc(O)c(C#N)c(C)c1CCC(=O)N1CCN([C@@H]2CCOC2)CC1 370415853 QBBYREPDXLEJPD-OAHLLOKOSA-N 358.442 1.141 30 50 FDEA N#Cc1cccnc1-n1cc(NC(=O)COc2ccc(C(N)=O)cc2)cn1 373412450 LBOBHTQLKRZCDZ-UHFFFAOYSA-N 362.349 1.255 30 50 FDEA C#CCN1C(=O)S/C(=C/c2ccc(OCC(N)=O)c(OCC)c2)C1=O 1151087 IXHINDGCYKFUAS-NTEUORMPSA-N 360.391 1.619 30 50 FDEA CC(=O)C1=C(O)C(=O)N(CC(=O)O)[C@H]1c1ccc(Br)cc1 836100 MJTMYZLRKYINCY-LBPRGKRZSA-N 354.156 1.818 30 50 FDEA Cc1nnc(N2CCC[C@H](N(C)Cc3nccc(N)n3)CC2)c(C#N)c1C 328626489 FCZIAEGNMNEAEC-HNNXBMFYSA-N 366.473 1.828 30 50 FDEA N#Cc1ccc(C(=O)N2C[C@@H]3CC[C@H]2CN(C(=O)c2ccccn2)C3)cn1 1565506262 NNGWTDLIENYYGU-PBHICJAKSA-N 361.405 1.725 30 50 FDEA Cc1nc(CN2CC[C@H](NC(=O)c3ccccc3C#N)[C@@H](O)C2)cs1 1565511347 IIPBGWPWQWMWNX-IRXDYDNUSA-N 356.451 1.688 30 50 FDEA CC(C)(O)C#Cc1cccc(C(=O)N2C[C@@H](O)[C@H](Cc3cnccn3)C2)c1 1704300143 PIKDKKATFMWOQG-IEBWSBKVSA-N 365.433 1.275 30 50 FDEA Cn1ncc2cc(C#N)c(N3CCN[C@H](Cc4ccc(F)cc4)C3)nc21 2325798769 YTVSWVXSIGZFRI-QGZVFWFLSA-N 350.401 2.000 30 50 FDEA CC/C(C)=N/Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1 4725855 BGTBWWSYVHHJNU-CIAFOILYSA-N 354.414 1.864 30 50 FDEA CN(C[C@H]1CCCN(CCO)C1)S(=O)(=O)c1ccc(C#N)cc1Cl 952962467 FMZRURRCOGGBED-CQSZACIVSA-N 371.890 1.536 30 50 FDEA O=C(C[n+]1cc(O)on1)N1CCC[C@@H](CCc2c(F)cccc2F)C1 11879706 CRGOYQXDYNQTIW-LBPRGKRZSA-O 352.361 1.817 30 50 FDEA CC(=O)c1csc(C(=O)N2CCN(c3nccnc3C#N)C[C@H]2C)c1 163563123 KESFZJKZPPVJGF-LLVKDONJSA-N 355.423 1.963 30 50 FDEA CN(C)c1nc(O)cc([C@H]2CCN(C(=O)c3ccc(F)c(C#N)c3)C2)n1 864835841 BPKXIBUASIUFOQ-LBPRGKRZSA-N 355.373 1.889 30 50 FDEA C#CCCC1(CCC(=O)N2CCN(C(=O)Cc3ccncc3)CC2)N=N1 952879887 HQWBLNKPDYCGET-UHFFFAOYSA-N 353.426 1.651 30 50 FDEA C#CC[C@H](O)C(=O)NC1(C2CN(C(=O)C(Br)=C(C)C)C2)CC1 2325878690 YNYHBDIVUZBVHV-LBPRGKRZSA-N 369.259 1.167 30 50 FDEA COCCN1CC[C@H](C(=O)N2CCN(Cc3ccccc3C#N)CC2)C1 65373855 YLBXPXURPCVMKJ-IBGZPJMESA-N 356.470 1.171 30 50 FDEA CCCO[C@@H]1C[C@@H](C(=O)NCC(=O)OC)CC[C@H]1Nc1cc(C#N)ccn1 2356169038 SRFWQOLDZDWKEC-ARFHVFGLSA-N 374.441 1.618 30 50 FDEA CC1(C)CC(=O)C([C@@H](C2=C(O)CC(C)(C)CC2=O)[C@@H](O)CO)C(=O)C1 100006619 FWHOAFPFQCIKGL-YOEHRIQHSA-N 352.427 1.731 30 50 FDEA Cc1nc(C(=O)N(C)C)nc(N2CC[C@@H](Nc3cnccc3C#N)C2)c1C 1875397805 OQXAESCJVLVNFL-OAHLLOKOSA-N 365.441 1.753 30 50 FDEA N#Cc1c(F)cccc1-n1ccc(=NC(=O)NC[C@@H](O)C2CCCC2)[nH]1 2325730661 YIWNGKZGBJLJDZ-MRXNPFEDSA-N 357.389 1.978 30 50 FDEA COC(=O)c1cc(F)ccc1CSc1nc(=O)n2ncc(C#N)c2[nH]1 2325863365 GNVRQVRKBDFKRR-UHFFFAOYSA-N 359.342 1.507 30 50 FDEA C#CCCC1(CCNC(=O)Cn2nnc(COc3ccccc3)n2)N=N1 2325900149 MNSPLGVCCYTNTA-UHFFFAOYSA-N 353.386 1.334 30 50 FDEA Cn1ccnc(N2CCC[C@H](N/C(O)=N/C[C@H]3CCCS3)C2)c1=O 328626130 DVMHYTQNJDHTPR-QWHCGFSZSA-N 351.476 1.148 30 50 FDEA C[C@]12C=CC(=O)C=C1CC[C@H]1[C@H]2C(=O)C[C@]2(C)[C@@H]1CC[C@@]2(O)[C@H](O)CO 256461434 UMAIDVARGWSZLM-LKTXONSZSA-N 360.450 1.558 30 50 FDEA CC(C)C(=O)N1CCn2nc(CNC(=O)N3CCC[C@H](C#N)C3)cc2C1 534577732 WBAVPQMRPACJCJ-CQSZACIVSA-N 358.446 1.326 30 50 FDEA N#Cc1ccc(O[C@H]2COCC[C@@H]2NC(=O)c2cc(CO)ccn2)cc1 1565508874 ATDRRASQWXOCDR-WMZOPIPTSA-N 353.378 1.412 30 50 FDEA COc1ccc(/C=N/N(CCO)C2=NS(=O)(=O)c3ccccc32)cc1 1063617 UQNNQLUCNZGMNE-LDADJPATSA-N 359.407 1.473 30 50 FDEA CCCCn1c(N/N=C/c2ccc(OC)cc2)nc2c1c(=O)[nH]c(=O)n2C 3903367 FGUDKYTXWVVNEK-YBFXNURJSA-N 370.413 1.678 30 50 FDEA C=CCS(=O)(=O)N1CCC[C@@H](c2nn(C)c(=O)n2-c2ccccc2)C1 67515443 BAFJXHMRHGLDPU-CQSZACIVSA-N 362.455 1.266 30 50 FDEA CO[C@@H]1CC[C@H]2OCCN(S(=O)(=O)Cc3cc(C#N)ccc3F)[C@H]2C1 332348953 MUFKUUCLHUKQHT-HYVNUMGLSA-N 368.430 1.795 30 50 FDEA C[C@@H](CO[C@H]1CCOC1)NC(=O)N1CCN(c2ccccc2C#N)CC1 128176617 HNBYBFUWADZVKE-RDJZCZTQSA-N 358.442 1.584 30 50 FDEA N#Cc1cccc(S(=O)(=O)N2C[C@@H]3CC[C@H](C2)N(CC2CCC2)C3=O)c1 91690684 IJSOEPKCZJBQJZ-DLBZAZTESA-N 373.478 1.970 30 50 FDEA C[C@@H]1C[C@@]1(C#N)C(=O)N1CCC(c2nccc(N3CCOCC3)n2)CC1 952891564 GDFNIOXHTJZVRO-KUHUBIRLSA-N 355.442 1.569 30 50 FDEA Cc1ccc2nc(CN3CCN(c4cccnc4C#N)CC3)cc(=O)n2c1 1875307669 JERNWCULVITJNB-UHFFFAOYSA-N 360.421 1.592 30 50 FDEA COc1ccc(-c2c(C#N)c(N)nc3c2CNCC3)cc1Cn1cncn1 72137092 RLJSCAKJTPYNBM-UHFFFAOYSA-N 361.409 1.497 30 50 FDEA CCCCCCCn1c(SC[C@H](C)O)nc2c1c(=O)[nH]c(=O)n2C 97976915 VYRSVDFZULJQET-NSHDSACASA-N 354.476 1.867 30 50 FDEA COc1cccn(CC(=O)N2CCN(c3ccccc3C#N)CC2)c1=O 95507447 KJNRYKWNGIMELP-UHFFFAOYSA-N 352.394 1.077 30 50 FDEA Cc1nn(C)c(C)c1[C@H]1[C@H](NCc2cc(C#N)n(C)c2C)CC(=O)N1C 328623699 JHXPMZODFQGCKA-VQIMIIECSA-N 354.458 1.617 30 50 FDEA N#CCCn1cc(C(=O)N2CCOCC2)c(-c2cccc([N+](=O)[O-])c2)n1 3372224 TXRXSRFAJOYXTI-UHFFFAOYSA-N 355.354 1.844 30 50 FDEA COc1nccc(N2CCN(Cc3ccc(C)o3)[C@@H](CCO)C2)c1C#N 72423158 YTIRFAKSNDGOOH-HNNXBMFYSA-N 356.426 1.937 30 50 FDEA C[C@H]1CN(c2nccnc2C#N)CCN1C(=O)c1ccc2c(c1)ncn2C 154198758 FPGRBJGVDYFXLI-ZDUSSCGKSA-N 361.409 1.586 30 50 FDEA C#CCCC1(CCC(=O)NC2(C(=O)N3CCN(C)CC3)CCCC2)N=N1 2325892374 LDCSPWFFHRCTON-UHFFFAOYSA-N 359.474 1.545 30 50 FDEA N#C[C@@H]1CN(S(=O)(=O)C2=Cc3ccccc3OCC2)CCN1C1CC1 372255135 OLGPIYIJXASXBQ-MRXNPFEDSA-N 359.451 1.812 30 50 FDEA C=CCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(C)ccc1OCC 952961222 ZAVTUIPTQBADBU-CQSZACIVSA-N 373.496 1.758 30 50 FDEA C=CCN(Cc1ccccc1OC)S(=O)(=O)N1CCC[C@@H](C(=O)O)C1 1506421796 VLTXARIZBCJUCG-OAHLLOKOSA-N 368.455 1.725 30 50 FDEA C=C(C)CNCc1cc(OC)ccc1OC[C@H](O)CN1CCC(O)CC1 12716817 KNAXCPYYTSNCKD-GOSISDBHSA-N 364.486 1.557 30 50 FDEA C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H](NC1CCCC1)C2 14745943 ARMGQVPYHGOSLG-MRXNPFEDSA-N 358.486 1.931 30 50 FDEA C#CCCC1(CCC(=O)NC[C@@H](O)CN2C(=O)c3ccccc3C2=O)N=N1 2325894795 QFDLAKVUCTVXLN-CYBMUJFWSA-N 368.393 1.115 30 50 FDEA Cc1cc(C)nc(N=C2C=CC(=C(O)N[C@@H]3CCS(=O)(=O)C3)C=C2)n1 334159300 VVHCICQFFIRSKB-OAHLLOKOSA-N 360.439 1.838 30 50 FDEA N#Cc1cc(CN2CCC3(CC2)c2nc[nH]c2CCN3C(=O)C2CC2)c[nH]1 91425275 ZLDVMDACFAEHKG-UHFFFAOYSA-N 364.453 1.895 30 50 FDEA C[C@@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@@]2(C)[C@]1(O)C(=O)CO 253537621 WNYLPFCKNQAAMB-VNNZXCRJSA-N 374.477 1.804 30 50 FDEA Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1NC(=O)c1cc(C#N)cn1C 1529151584 KDLAQCNUDWUHNQ-ZDUSSCGKSA-N 361.427 1.322 30 50 FDEA C[C@@H]1O[C@H](C)Cc2c(C(=O)N3CCN(c4cc(C#N)ccn4)CC3)n[nH]c21 1857532931 ZTVXXLMYTLOKNY-OLZOCXBDSA-N 366.425 1.661 30 50 FDEA C[C@H]1OCC[C@H]1/N=C(/O)Nc1cc(C2CC2)nn1[C@H]1CCS(=O)(=O)C1 330339683 WYEFNAOQUKVIKY-KGYLQXTDSA-N 368.459 1.623 30 50 FDEA Cn1nccc1C/N=C(/O)N1CCO[C@@H](c2ccnc(N3CCCC3)n2)C1 328627921 NDSXCTPQZFJERF-MRXNPFEDSA-N 371.445 1.298 30 50 FDEA Cc1noc(-c2cn(C3CCN(C(=O)c4ccc(C#N)cc4)CC3)nn2)n1 169777318 LGOGEZRZYOWMCO-UHFFFAOYSA-N 363.381 1.986 30 50 FDEA Cc1cc(C#N)ccc1C(=O)N1CC[C@@H](N(C)Cc2cc(O)nc(N)n2)C1 328632016 LCRVYSRJWDHKOC-OAHLLOKOSA-N 366.425 1.291 30 50 FDEA C=CCN(CCC(=O)O)C(=O)CN1c2cccc3cccc(c23)S1(=O)=O 1875341207 KVYWPEDLKHXAKO-UHFFFAOYSA-N 374.418 1.838 30 50 FDEA Cc1ccc(C2(O)CCN(C(=O)c3cc(C#N)c(O)nc3C)CC2)nc1 67714642 ADAFUMKZEMXBCQ-UHFFFAOYSA-N 352.394 1.795 30 50 FDEA NC(N)=NS(=O)(=O)c1ccc(N/C=C/C(=O)c2ccc(F)cc2)cc1 4872258 XGVVTNSFFIIEPV-MDZDMXLPSA-N 362.386 1.596 30 50 FDEA Cc1nnc(-c2cccc(C#N)c2)n1CC(=O)N1CCOC[C@H]1C1CC1 367235032 XTSJGXPFTHQQOL-KRWDZBQOSA-N 351.410 1.763 30 50 FDEA C=C(Cl)Cn1c(=O)c(CNCCO)cc2cc(OC)c(OC)cc21 12279984 DRTVUXPWHNEEDV-UHFFFAOYSA-N 352.818 1.853 30 50 FDEA C=CCn1nc(C(=O)OCC)c2c1CCN(C(=O)c1cnn(CC)c1)C2 19741805 IWCWWGXIXGOPAE-UHFFFAOYSA-N 357.414 1.661 30 50 FDEA Cc1ccc(S(=O)(=O)O[C@H]2CO[C@@H]3[C@@H](Br)CO[C@@H]23)cc1 114887818 LYUMSFVURGTNGM-RVMXOQNASA-N 363.229 1.630 30 50 FDEA CN(CC(=O)N[C@]12CCC[C@@H]1N(c1cncc(C#N)n1)CC2)CC(C)(C)C 2325794457 CFXFKKPDXQLUPM-JXFKEZNVSA-N 370.501 1.944 30 50 FDEA CN1C(=O)C[C@@H](CNCc2cnc3ccc(C#N)cn23)[C@@H]1c1cnn(C)c1 328645918 ZUKGFEGODHFWLM-IFXJQAMLSA-N 363.425 1.249 30 50 FDEA CCn1cc([C@@H]2CN(S(=O)(=O)c3cc(C#N)ccc3C)CCO2)cn1 189220291 XPRGZJPNKNYFJY-INIZCTEOSA-N 360.439 1.845 30 50 FDEA O=C(c1cnccn1)N1CCCN(Cc2ccc(C#CCO)cc2)CC1 1775977374 GEERDRYLRSBIHW-UHFFFAOYSA-N 350.422 1.169 30 50 FDEA Cn1cc(C#N)cc1C(=O)N1CCO[C@@H](c2ccnc(N3CCCC3)n2)C1 780003381 UQBUHJCGZPGHHG-QGZVFWFLSA-N 366.425 1.501 30 50 FDEA C#CCCC1(CCNC(=O)[C@@H](Cc2cnc[nH]2)NC(=O)CC(C)C)N=N1 2325893555 DUEMACJSJYHNKY-OAHLLOKOSA-N 358.446 1.565 30 50 FDEA C=CCNC(=O)COc1ccc(S(=O)(=O)NC2CCCCC2)cc1 2837854 ZGFNCLIDUZZBGU-UHFFFAOYSA-N 352.456 1.979 30 50 FDEA C=CCn1c(N/N=C/c2ccc(Cl)cc2)nc2c1c(=O)n(C)c(=O)n2C 4812690 FIQIHHQWFNJXDT-VXLYETTFSA-N 372.816 1.719 30 50 FDEA CC(=O)N1C(=O)/C(=N/NC(N)=S)c2cc(C)c(Br)cc21 100316847 STFBWVQFVJPHBB-XNTDXEJSSA-N 355.217 1.188 30 50 FDEA Cc1cc(C)c(C(=O)NC2CCN(c3ncccc3C#N)CC2)c(=O)[nH]1 91425182 TXGNNKGRICMRRB-UHFFFAOYSA-N 351.410 1.657 30 50 FDEA NC(=S)C(=NNc1c(Cl)cccc1Cl)C(=O)N1CCOCC1 254288467 BSHOSVFPFCLHJW-UHFFFAOYSA-N 361.254 1.906 30 50 FDEA Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccccc1)n2Cc1ccccc1 4285151 ANAPIEGUBUSQSY-CIAFOILYSA-N 374.404 1.918 30 50 FDEA CN1CCC(=O)Nc2cc(C(=O)N3CCN(C4CC4)[C@H](C#N)C3)ccc21 369929316 TVOMXNRXSWLCFA-OAHLLOKOSA-N 353.426 1.277 30 50 FDEA CO[C@@H]1C[C@H](CNc2cccnc2C#N)N(c2cc(N(C)C)ncn2)C1 952887644 UYXVPQABVPTFCC-ZIAGYGMSSA-N 353.430 1.515 30 50 FDEA COCCN1CCC[C@@]2(CCCN2C(=O)c2cc(F)cc(C#N)c2)C1=O 2356141220 YLMGDUNZSOEAOC-LJQANCHMSA-N 359.401 1.941 30 50 FDEA O=C(C[n+]1cc(O)on1)N1CCO[C@H](Cc2cccc3ccccc23)C1 11661410 KEHSRHPRNYRCBS-MRXNPFEDSA-O 354.386 1.291 30 50 FDEA N#CC1(C(=O)N2C[C@H](c3n[nH]c(C4CC4)n3)[C@@H](C3CC3)C2)CCOCC1 952848010 DVHHEIDGRBMXPD-CABCVRRESA-N 355.442 1.954 30 50 FDEA CNC(=O)c1cc(NC(=O)c2ccccc2OCC#N)cc(C(=O)NC)c1 2325873058 XGJPCVXZNMBINR-UHFFFAOYSA-N 366.377 1.560 30 50 FDEA Cn1cc2c(n1)CCC[C@H]2C(=O)N1CCN(c2ncccc2C#N)CC1 375608343 QZQYVZHPJDKQPL-OAHLLOKOSA-N 350.426 1.455 30 50 FDEA CCNC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc(C#N)nc2)CN1CC=C(C)C 95352551 APCDNIDTZCBZCB-SJORKVTESA-N 355.442 1.228 30 50 FDEA Cn1c(Cn2cncn2)nnc1C1CCN(Cc2ccccc2C#N)CC1 92061922 DIHZINZJVTXEIU-UHFFFAOYSA-N 362.441 1.706 30 50 FDEA N#Cc1cccc(CS(=O)(=O)N2CC[C@](O)(c3nc(C4CC4)no3)C2)c1 275306657 NJLBOZWNIHFQCG-QGZVFWFLSA-N 374.422 1.242 30 50 FDEA N/C(=N/Cc1ccc(Cn2ccnc2)cc1)NCCCN1CCOCC1 170621540 GDLVBOIZSGCHIT-UHFFFAOYSA-N 356.474 1.058 30 50 FDEA N#Cc1ccccc1S(=O)(=O)N1CCC[C@@]12CCCN(C1CC1)C2=O 2356153884 YNPWHEAQPLVHTA-GOSISDBHSA-N 359.451 1.866 30 50 FDEA Cc1ccc(S(=O)(=O)N/C(=N/CC(=O)O)c2ccc(F)cc2)cc1 2841959 UJDRKEYFNDLWKP-UHFFFAOYSA-N 350.371 1.944 30 50 FDEA Cn1cc(CNC[C@H]2CCCN(c3nccn4cnnc34)C2)cc1C#N 373610241 JYTJIZMHLZKHFQ-CQSZACIVSA-N 350.430 1.341 30 50 FDEA C[C@H](OCCCNS(=O)(=O)N1CCO[C@@H](C#N)C1)c1ccccc1 240934427 JBZUYZIDQINWIU-HOCLYGCPSA-N 353.444 1.213 30 50 FDEA CCn1ccc(C(=O)N2CC(=O)N(c3ccccc3C#N)C[C@H]2C)cc1=O 82134975 PRPMLNBDKOACKJ-CQSZACIVSA-N 364.405 1.617 30 50 FDEA C=CCN1C(=O)/C(=C\c2ccc(N3CCOCC3)cc2C)C(=O)NC1=S 1129267 HGXCSPWZCGZTAB-VBKFSLOCSA-N 371.462 1.644 30 50 FDEA Cc1ccc(S(=O)(=O)/N=C(\CN2CCOCC2)N2CCCC2)cc1 13771903 IRZYNAOKZFTXTA-ISLYRVAYSA-N 351.472 1.510 30 50 FDEA OC(=Nc1cn(Cc2ccccc2)nn1)N1CCN(C[C@@H]2CCOC2)CC1 328728133 DPTHATGNRJRZTB-KRWDZBQOSA-N 370.457 1.526 30 50 FDEA O/C(=N/CCn1cccn1)N1CCO[C@@H](c2ccnc(N3CCCC3)n2)C1 328631011 QLHZRTHHHZYLCL-MRXNPFEDSA-N 371.445 1.261 30 50 FDEA C=CCN(CC=C)C(=O)C[C@@H]1C(=O)NCCN1Cc1cccc(F)c1F 77375247 XODTXROAZJVBLJ-MRXNPFEDSA-N 363.408 1.856 30 50 FDEA O=C(O)COc1ccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1 245226663 HMOZAQDHNBHCEI-UVKWHKRRSA-N 366.373 1.537 30 50 FDEA CC(=O)[C@@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@@H]3CC[C@@]12C 254514374 VNLQNGYIXVTQRR-SSGJZEODSA-N 362.466 1.780 30 50 FDEA CN(C)C[C@@H]1OCCN(C(=O)c2cc(F)cc(C#N)c2)[C@H]1c1cnn(C)c1 1857712263 HCUHCOZVZNQQJG-ROUUACIJSA-N 371.416 1.575 30 50 FDEA Cc1cnc(C#N)nc1N1CC[C@@H](NC(=O)c2cncc(F)c2)[C@H](F)C1 1875405681 LYJNFHALHLOAQC-ZIAGYGMSSA-N 358.352 1.538 30 50 FDEA C#CCCC1(CCC(=O)N2CCN(CC(=O)Nc3ccccn3)CC2)N=N1 2325886774 ISLMJVAXYAGETI-UHFFFAOYSA-N 368.441 1.520 30 50 FDEA N#Cc1cc(F)c(C(=O)N2CCn3c(nn(CC(F)F)c3=O)C2)c(F)c1 364268251 YSOUEGVCOCAXSS-UHFFFAOYSA-N 369.278 1.116 30 50 FDEA Cc1c(C(=O)N2CCN(CCOc3ccccc3)CC2)cnc(O)c1C#N 77485795 NPZPTDOIJLNFMO-UHFFFAOYSA-N 366.421 1.804 30 50 FDEA CN(C)S(=O)(=O)N(CC#N)Cc1c(F)cccc1Br 289453487 VCRBVIKJTCUSQQ-UHFFFAOYSA-N 350.213 1.720 30 50 FDEA CC(C)[C@@H]1N(C)C[C@@]12C[C@@H](O)[C@H](NC(=O)COc1ccc(C#N)cc1)C2 888095327 VSZOMMOOAXVBNG-IZBJGVDFSA-N 357.454 1.533 30 50 FDEA N#Cc1ccc(S(=O)(=O)NC[C@H]2CCn3ccnc3C2)cc1Cl 328628348 NQRSHBJYTVCPBW-NSHDSACASA-N 350.831 1.949 30 50 FDEA C#CCCC1(CCC(=O)N2CCC(N3C[C@H](C(=O)O)CC3=O)CC2)N=N1 952879461 RDVKTCGCHDEZQK-CYBMUJFWSA-N 360.414 1.266 30 50 FDEA COCCOC(=O)C1=C(N)OC(C)=C(C(C)=O)[C@]12C(=O)Nc1ccccc12 2106044 NIQRGRSLXBVUJK-IBGZPJMESA-N 372.377 1.130 30 50 FDEA biogenic Cn1ccnc(N2CCC[C@@H](/N=C(/O)c3ccn4ccnc4c3)C2)c1=O 328646903 SWMWZJIAASLJQC-CQSZACIVSA-N 352.398 1.402 30 50 FDEA C[C@H]1CN(c2ccccc2C#N)C(=O)CN1CC(=O)NCc1cccs1 426496857 JDDUGYMMUAKHKF-AWEZNQCLSA-N 368.462 1.973 30 50 FDEA Cc1cnc(C#N)nc1N1C[C@@H]2CCC[C@H](NC(=O)[C@@H]3CCCO3)[C@H]2C1 1875407629 FGZHNKVLHIEQOM-VGWMRTNUSA-N 355.442 1.557 30 50 FDEA CC1(C)C[C@@H]1C(=O)N[C@H]1CCOC12CCN(c1cnc(C#N)cn1)CC2 1875407810 ICHSPZHOOIUFGG-CABCVRRESA-N 355.442 1.638 30 50 FDEA O=S1(=O)CCC[C@H](C/N=C(/O)N2CCC[C@@H](N3CCCC3)CC2)C1 329713788 RZZPSSOVZUWZLN-HZPDHXFCSA-N 357.520 1.676 30 50 FDEA Cc1nc(C#N)c(N2CCN(C(=O)CN(C)Cc3nccs3)CC2)o1 175068390 ZEVZSAFUZNTVOS-UHFFFAOYSA-N 360.443 1.092 30 50 FDEA C=CC[C@]1(C(=O)O)CCCN(C(=O)c2ccc3c(c2)ncn3CCO)C1 92037273 BXFVADSAUZHAMS-IBGZPJMESA-N 357.410 1.912 30 50 FDEA CC(C)(O)C1CN(C(O)=Nc2ccc(F)c(-n3nnnc3C3CC3)c2)C1 329485368 SOIBUQOBUSDMKV-UHFFFAOYSA-N 360.393 1.927 30 50 FDEA N#Cc1ccnc(N2CCC(Cn3cc(CN4CC[C@@H](O)C4)nn3)CC2)c1 82039341 QKFFMSOISOIIKA-GOSISDBHSA-N 367.457 1.028 30 50 FDEA COc1nccc(N2C[C@@H]3CC[C@H](C2)N(Cc2ccccn2)C3=O)c1C#N 91779479 WGHTWQSZHGSNIN-GOEBONIOSA-N 363.421 1.984 30 50 FDEA CC(C)N1C[C@@H](NC(=O)N2CCN(c3ccccc3C#N)CC2)CC1=O 332183460 WBDPCDVPSAHUMU-INIZCTEOSA-N 355.442 1.399 30 50 FDEA CCOc1ccc([C@@H]2[C@]3(C#N)C(N)=NC4(OCCO4)[C@]23C#N)cc1OC 55246656 YMUZGCMAYSHVAT-DJIMGWMZSA-N 354.366 1.282 30 50 FDEA C=CCN1CC[C@@H](CNC(=O)N2CCN(c3cccc(OC)c3)C(=O)C2)C1 584887068 ZJIFIQRLNVENRN-INIZCTEOSA-N 372.469 1.561 30 50 FDEA N#Cc1cc2n(n1)CCCN(CC(=O)Nc1nnc([C@H]3CCCO3)s1)C2 1506413545 RQAZYZFZYMTCHX-CYBMUJFWSA-N 373.442 1.302 30 50 FDEA C#CCN(C)CCCNC(=O)N1CC[C@](c2nc(C)no2)(C(F)(F)F)C1 952891406 DJXUOFDMFMPMGA-HNNXBMFYSA-N 373.379 1.549 30 50 FDEA CC(=O)NCc1cc(O[C@H]2CCN(c3nnc(C)c(C)c3C#N)C2)ccn1 886038224 VAWKGOYIJPAXLV-KRWDZBQOSA-N 366.425 1.654 30 50 FDEA N#Cc1cc(N2C[C@H](F)C[C@H]2C(=O)N2CCOCC2)nc2ccccc12 299745495 ZPQSDWIYQOJRJV-PBHICJAKSA-N 354.385 1.882 30 50 FDEA N#Cc1cc(N2C[C@@H]3C[C@]3(CO)C2)cc(N2C[C@H]3C[C@@]3(CO)C2)c1[N+](=O)[O-] 782405216 GDTOSABANRUXHE-RAKLQZGLSA-N 370.409 1.104 30 50 FDEA N#Cc1ccc(CCC(=O)N2CCC([C@@H]3CC[C@H](C(N)=O)O3)CC2)cc1 952888548 LEAKGGMUQJYIBF-ZWKOTPCHSA-N 355.438 1.762 30 50 FDEA C#CCOc1ccc(/C=C2/SC(=O)N(CC(=O)OC)C2=O)cc1OC 2812539 FALXPIIQBTYPEW-NTEUORMPSA-N 361.375 1.917 30 50 FDEA C=CCn1c(=O)c2c(nc3n2CCCN3c2ccc(OC)cc2)n(C)c1=O 8657256 KKVKPQVUYWVYLV-UHFFFAOYSA-N 367.409 1.633 30 50 FDEA N#Cc1ccc(N2CCC(N3CCC[C@H](C(=O)NC4CC4)C3)CC2)nc1 71762101 IJDKJHVSSJTEHO-INIZCTEOSA-N 353.470 1.913 30 50 FDEA CN(C)CCn1ccnc1[C@@H]1CCCN(C(=O)c2ccc(C#N)nc2)C1 95510889 GGGVXRLMDJHIDM-MRXNPFEDSA-N 352.442 1.731 30 50 FDEA N#Cc1ccc(NCC(=O)N2CCC[C@H]2Cn2cc(C3CC3)nn2)nc1 299744831 QDRCUUQKIUAEGF-HNNXBMFYSA-N 351.414 1.525 30 50 FDEA CC(C)(O)C#Cc1ccc(C(=O)NCCNC(=O)c2cccnc2)cc1 952966638 VWFMNTQMXCZUOC-UHFFFAOYSA-N 351.406 1.364 30 50 FDEA CN(C)C(=O)[C@@H]1C[C@H](S)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1 16696702 VGLBNJWGUYQZHD-STQMWFEESA-N 353.400 1.692 30 50 FDEA in-vitro Cc1ccc(S(=O)(=O)N2CCOCC2)c(B2OC(C)(C)C(C)(C)O2)c1 230533098 WHTOGYDNNQEVBD-UHFFFAOYSA-N 367.276 1.315 30 50 FDEA Cc1[nH]nc(O)c1CC(=O)N[C@H]1CCOC[C@@H]1Oc1ccc(C#N)cc1 1565512264 ZIURZFKRBOMVTM-HOTGVXAUSA-N 356.382 1.191 30 50 FDEA O/C(=N/C1CCOCC1)N1CCO[C@H](c2ccnc(N3CCCC3)n2)C1 328646153 ZZBGQDGMDZZYCC-INIZCTEOSA-N 361.446 1.543 30 50 FDEA CS(=O)(=O)N(C1CCC1)[C@@H]1CCCN(/C(O)=N/C[C@@H]2CCOC2)CC1 328636188 NXMDHXNSORGRNL-GOEBONIOSA-N 373.519 1.606 30 50 FDEA N#Cc1ccc(CN2CC[C@H](/N=C(/O)N3C[C@@H]4CC[C@H](C3)O4)C2=O)cc1 330186867 KAOVAXMBOMMMQT-BBWFWOEESA-N 354.410 1.436 30 50 FDEA COc1ccc(OC)c(S(=O)(=O)N/N=C\c2cccc(OC)c2O)c1 17075208 CRYDUOFGEHOFET-YVLHZVERSA-N 366.395 1.730 30 50 FDEA CC(=O)Nc1ccc([C@@H]2[C@]3(C#N)C(N)=N[C@]4(OC[C@@H](C)O4)[C@]23C#N)cc1 19933444 BSINTIDTJRIJIO-ZXFKOTRGSA-N 351.366 1.222 30 50 FDEA CC(C)C(=O)N1CCN(Cc2ccc(C#N)cc2)[C@@H]2CS(=O)(=O)C[C@@H]21 219717325 ACMGUJUVUXFBNK-SJORKVTESA-N 361.467 1.024 30 50 FDEA Cn1cc(C(O)=Nc2ccc(N3CCOCC3)cn2)c([C@H]2CCOC2)n1 329858476 OBXSTBPYINFGPA-ZDUSSCGKSA-N 357.414 1.792 30 50 FDEA COCCN(C(=O)C1CCN(c2ccc(C#N)cn2)CC1)[C@H]1CCO[C@H]1C 1875263243 JGRLAFKFZWCFNR-YJBOKZPZSA-N 372.469 1.822 30 50 FDEA CCc1nc2n(n1)C[C@H](/N=C(/O)[C@H]1CCO[C@@H]1c1cnn(C)c1C)CC2 328613598 SPPKBBQAJCNJDW-IGCXYCKISA-N 358.446 1.932 30 50 FDEA C[C@@]1(C(=O)NC2CCN(c3ncccc3C#N)CC2)CC12CCNCC2 1857707096 ZKXQGNMPQPNBRO-IBGZPJMESA-N 353.470 1.818 30 50 FDEA N#Cc1ccc(N2CCC(C(=O)Nc3cnc4n3CCOC4)CC2)nc1 1875302568 WQOAQLHOAWKSKF-UHFFFAOYSA-N 352.398 1.535 30 50 FDEA COc1ccc([C@H](CC(=O)N2CCN3C(=O)CC[C@@H]3C2)/N=C(/C)O)cc1 329011990 DWWRRCNOPZJVHM-WBVHZDCISA-N 359.426 1.936 30 50 FDEA N#Cc1ccc(S(=O)(=O)N[C@H]2CCCn3ncnc32)cc1C(F)(F)F 176744092 JPMICLVEPONQCL-LBPRGKRZSA-N 371.344 1.982 30 50 FDEA O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1cc([N+](=O)[O-])ccc1O 252428658 SKYKGDXCMYRMOX-KVJLEYCUSA-N 353.334 1.687 30 50 FDEA Cc1nc(CN2CC[C@@H](NC(=O)c3ccccc3C#N)[C@H](O)C2)cs1 299761273 IIPBGWPWQWMWNX-IAGOWNOFSA-N 356.451 1.688 30 50 FDEA CN(C)c1nc(O)c2c(n1)[C@@]1(CCCN(c3cc(C#N)ccn3)C1)CC2 1857709171 IZNWLUMRPZXXDP-IBGZPJMESA-N 350.426 1.999 30 50 FDEA N#Cc1ccc(C(=O)NCC(=O)N2CCN(c3cccs3)C(=O)C2)cc1 184352047 UVTXDDPFLNRJTQ-UHFFFAOYSA-N 368.418 1.225 30 50 FDEA Cc1nc(C(=O)N(C)C)nc(N2CC[C@@H](Nc3cccnc3C#N)C2)c1C 1875398048 YTPHDGNNGPYKCS-CQSZACIVSA-N 365.441 1.753 30 50 FDEA N#Cc1nccnc1N1CC[C@@]2(CO[C@@H](CNC(=O)C3(F)CCC3)C2)C1 1875407463 AKGBISXTBFROQI-DYVFJYSZSA-N 359.405 1.342 30 50 FDEA C#CCCC1(CCC(=O)NC[C@@H]2OC(C)(C)O[C@H]2C(=O)OC(C)C)N=N1 2325892846 JPWXOBIWOMRORF-DZGCQCFKSA-N 365.430 1.930 30 50 FDEA O/C(=N/C[C@@H]1CCc2nccn2C1)N1CCC[C@@H](CN2CCOCC2)C1 328687173 YWMQJWZWXONKSE-IRXDYDNUSA-N 361.490 1.404 30 50 FDEA C=CCN1C[C@@H](NC(=O)Cc2cc(F)c(F)c(F)c2)C[C@H]1C(=O)NCC 96133455 KPLYVIWCDWZRBE-WFASDCNBSA-N 369.387 1.528 30 50 FDEA C=CCN1C[C@H](C(=O)N2CCCN(c3cc(C4CC4)ncn3)CC2)CC1=O 1772819453 MIEFGLVPCIASLI-MRXNPFEDSA-N 369.469 1.427 30 50 FDEA CO[C@@H]1[C@H]2C[C@@H]3CN(/C(O)=N/C[C@@H]4CCO[C@H]4c4ccnn4C)[C@H]1[C@H]3C2 329534631 YTWRKNCDLDHKIL-ADVZIQNASA-N 360.458 1.767 30 50 FDEA N#Cc1cccc(N2CCCO[C@H](CNC(=O)c3ccnc(O)c3)C2)n1 888103479 JNAKWVTUTZRYPK-OAHLLOKOSA-N 353.382 1.079 30 50 FDEA C=CCN(CC=C)C(=O)CN1C(=O)[C@@H](CC(=O)OC)Oc2ccccc21 55099397 VQKMXBUCHLWMMI-MRXNPFEDSA-N 358.394 1.544 30 50 FDEA O/C(=N/C[C@H]1CCc2nccn2C1)N1CCC[C@H](CN2CCOCC2)C1 328762640 YWMQJWZWXONKSE-IAGOWNOFSA-N 361.490 1.404 30 50 FDEA N#Cc1cccc(S(=O)(=O)N2CC[C@H](Cc3cccc(C(N)=O)c3)C2)c1 72170125 XAXTTXGKHLCDIT-MRXNPFEDSA-N 369.446 1.910 30 50 FDEA Cc1ncc2c(c1C#N)CCN(C(=O)[C@@H]1CC(=O)N(c3nccs3)C1)C2 1857737840 GBAFYAFZPFFNPB-GFCCVEGCSA-N 367.434 1.656 30 50 FDEA C#CCCC1(CCC(=O)N2CCC3(CC2)C[C@@H](O)c2nn(C)cc2O3)N=N1 1875381639 BRHBRZLHYAPZQU-CQSZACIVSA-N 371.441 1.953 30 50 FDEA C[C@]1(C2CCN(Cc3cn4ccccc4c3C#N)CC2)NC(=O)NC1=O 374109319 VEXGOGIWHRDVQA-LJQANCHMSA-N 351.410 1.621 30 50 FDEA CCOc1ccc(S(=O)(=O)N/N=C(\C)c2c(O)cc(C)oc2=O)cc1 17075207 ZAZWBXDAFXWXCQ-GZTJUZNOSA-N 366.395 1.755 30 50 FDEA NC(=S)C(=NNc1ccccc1C(F)(F)F)C(=O)N1CCOCC1 263630474 WZZNPENYWWDUGJ-UHFFFAOYSA-N 360.361 1.618 30 50 FDEA CSc1nc(N2CCN(c3ccc(C(N)=O)cn3)CC2)c(C#N)s1 2325780531 QTMYYAUGGNXLES-UHFFFAOYSA-N 360.468 1.557 30 50 FDEA N#C[C@@H]1CCCN(C(=O)c2ccc(S(=O)(=O)NCC(F)F)cc2)C1 91391271 BXHXGAWQCHHTIG-NSHDSACASA-N 357.382 1.606 30 50 FDEA C=CCN1C(=O)/C(=C\c2cc3c(cc2Cl)OCO3)C(=O)NC1=S 12343667 NEIJIMKNZLZMCF-WTKPLQERSA-N 350.783 1.881 30 50 FDEA C=CCn1nc(C(=O)OCC)c2c1CCN(C(=O)c1cnc(C)cn1)C2 14744453 YBXNMXNHBIAMHG-UHFFFAOYSA-N 355.398 1.543 30 50 FDEA N#Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)O)C2)cc1Br 262898061 XKAYFXNTNYFCLD-SNVBAGLBSA-N 373.228 1.806 30 50 FDEA C#CCCC1(CCNC(=O)c2cc(CNS(C)(=O)=O)oc2C)N=N1 1875382310 XPSBHZMLFDWRDF-UHFFFAOYSA-N 352.416 1.333 30 50 FDEA Cc1cnc(C#N)nc1N1C[C@@H]2CCC[C@H](NC(=O)[C@H]3CCCO3)[C@H]2C1 1875407631 FGZHNKVLHIEQOM-YHUYYLMFSA-N 355.442 1.557 30 50 FDEA O=C1[C@H]2[C@H](C(=O)N1/N=C/c1cc([N+](=O)[O-])ccc1O)[C@H]1C=C[C@H]2C12CC2 105208939 AQLAKXNZQADAAK-PLWLVUGHSA-N 353.334 1.832 30 50 FDEA Cn1cc([C@@H]2CN(S(=O)(=O)c3ccc(C#N)cc3F)CCO2)cn1 328613604 SQHSJSYCJRLQLX-AWEZNQCLSA-N 350.375 1.193 30 50 FDEA Cc1nnc(SCC(=O)N[C@H]2CCOC[C@@H]2Oc2ccc(C#N)cc2)o1 1565530011 UIQFSFXNRGUXLM-GJZGRUSLSA-N 374.422 1.695 30 50 FDEA CN1CCC[C@H](c2nc(-c3cc(C#N)cn3C)n(-c3ccnn3C)n2)C1 1772804361 NIAMOOGJQKCUJQ-AWEZNQCLSA-N 350.430 1.687 30 50 FDEA N#Cc1ccc(CN2C[C@@H]3COC[C@H](C2)N(C(=O)c2cn[nH]c2)C3)cc1 1772704224 GYDBDDMEAGCUAE-WMZOPIPTSA-N 351.410 1.254 30 50 FDEA C[C@H](C#N)C(=O)NCC(C)(C)Cn1cc(CC[C@@H](O)c2ccccn2)nn1 1875361348 RXROIZIINFYGAR-RHSMWYFYSA-N 370.457 1.641 30 50 FDEA C#CC[C@@H]1NC(=O)N(C[C@@H](O)CO[C@H](C)c2ccc(Cl)cc2)C1=O 225437456 QFWHAZHFYHGDIG-DFBGVHRSSA-N 350.802 1.722 30 50 FDEA Cn1nc([C@H]2CCCN(C(=O)C3(C#N)CC3)C2)n(-c2ccccc2)c1=O 67673507 GYIOVHRVWRTXDI-AWEZNQCLSA-N 351.410 1.581 30 50 FDEA CCS(=O)(=O)NC1CCN(/C(O)=N/CC[C@@H]2CCO[C@@H](C)C2)CC1 329610107 BXNCQOVCSDMBDQ-UONOGXRCSA-N 361.508 1.509 30 50 FDEA CC(C)(C)C(=O)N1CCN(C(=O)NCCOc2ccc(C#N)cc2)CC1 173797856 VJWSRXLRBZBYLW-UHFFFAOYSA-N 358.442 1.837 30 50 FDEA COC(=O)COc1ccc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1 100889326 UOAUEQCEXOXAMD-JAEOCZLCSA-N 354.362 1.379 30 50 FDEA N#Cc1ccc(O[C@H]2CCOC[C@@H]2NC(=O)CCCn2cncn2)cc1 1565529442 YXUBKDGOYFJPIU-IRXDYDNUSA-N 355.398 1.283 30 50 FDEA C[C@H](C(=O)N1CCCN(C(=O)c2ccccc2C#N)CC1)N1CCCC1 1704314953 ZKXUPTJPGNIKAY-MRXNPFEDSA-N 354.454 1.717 30 50 FDEA Cc1nocc1C(=O)NC1CC2(CCCN(c3ccc(C#N)nn3)C2)C1 1875407671 FSSCFKKSBHNTLS-UHFFFAOYSA-N 352.398 1.824 30 50 FDEA C#CCCC1(CCC(=O)N2CCC(NS(=O)(=O)C3CC3)CC2)N=N1 2325892798 FGKNUCXLKBTWSN-UHFFFAOYSA-N 352.460 1.415 30 50 FDEA C=CCN1CCN(C[C@]2(O)CCCN(Cc3cccc(OC)c3)C2=O)CC1 67920248 ALPNBGMENZKGFN-OAQYLSRUSA-N 373.497 1.352 30 50 FDEA Cc1n[nH]c(C)c1CC(=O)N[C@@H]1CCOC[C@H]1Oc1ccc(C#N)cc1 219477369 RGMSIPAUDWIOJE-QZTJIDSGSA-N 354.410 1.793 30 50 FDEA Cn1nccc1[C@@H](O)c1cc2n(n1)CCCN(Cc1ccccc1C#N)C2 220570685 KUGJRALNPDVMQF-FQEVSTJZSA-N 362.437 1.976 30 50 FDEA N#Cc1ccc(O[C@@H]2COCC[C@H]2NC(=O)c2n[nH]c3c2CCC3)cc1 223618451 ABMYEDVXIUXTFD-IAGOWNOFSA-N 352.394 1.736 30 50 FDEA COc1ncc(C(=O)N[C@H]2COCC[C@@H]2Oc2ccc(C#N)cc2)cn1 1565511250 HQYKQUQPEMHMCW-HOTGVXAUSA-N 354.366 1.323 30 50 FDEA CC(C)(O)C#Cc1ccc(C(=O)N2CCOc3ccc(CO)cc3C2)o1 1506411309 PVWZSPGTEMHEGO-UHFFFAOYSA-N 355.390 1.929 30 50 FDEA COc1ccc(C(=O)N2CCCN(C(=O)c3ccc(C#N)cc3)CC2)cn1 1704314967 ZVTJHFPBMOLIGN-UHFFFAOYSA-N 364.405 1.950 30 50 FDEA COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2C#N)cc1 16622225 GCPVPIQCIXQWIR-UHFFFAOYSA-N 359.407 1.826 30 50 FDEA C=CC1(S(=O)(=O)NC(=O)[C@@H]2CC(=O)N([C@@H](C)c3ccccc3)C2)CC1 2325817791 XGJDHNCSRFSCJD-DZGCQCFKSA-N 362.451 1.761 30 50 FDEA CC(=O)C1=C(C)OC(N)=C(C(=O)OC(C)C)[C@@]12C(=O)Nc1ccccc12 803955 FAIVZCRUPGPMRK-IBGZPJMESA-N 356.378 1.892 30 50 FDEA Cn1nncc1S(=O)(=O)N1CCC(/N=C(/O)c2ccsc2)CC1 330055724 UUBPYNPAQGBKAI-UHFFFAOYSA-N 355.445 1.035 30 50 FDEA C=C(C)[C@@H]1CC=C(CN2CCC(CNC(=O)Cn3cnnn3)CC2)CC1 827864342 IZYGNIHWRSJJET-GOSISDBHSA-N 358.490 1.804 30 50 FDEA CNC(=O)[C@H]1CCCN1C(=O)C/N=C(/O)c1cc(F)cc(Cl)c1O 331231205 IAVACCFNOGBKFV-LLVKDONJSA-N 357.769 1.226 30 50 FDEA Cc1noc([C@H]2CC(=O)N(C3CN(c4ncc(C#N)cc4Cl)C3)C2)n1 864307736 AKRNVPKYROREAK-NSHDSACASA-N 358.789 1.503 30 50 FDEA CC(C)CN1C[C@H](C(=O)N2CCN(c3ncccc3C#N)CC2)CC1=O 65371917 AKCYKTNMEQSISE-MRXNPFEDSA-N 355.442 1.106 30 50 FDEA C=CCN1CC[C@]2(CCC1=O)CN(C(=O)c1cnn(CC)c1)CCN2C 91872341 WIEIWJCWXMXTAP-LJQANCHMSA-N 359.474 1.228 30 50 FDEA CC(C)(O)C#Cc1ccc(C(=O)N[C@H]2COC[C@H]2Cc2ccncc2)o1 1704298725 CRHDTSRBJFVKRS-WBVHZDCISA-N 354.406 1.785 30 50 FDEA N#Cc1cnccc1N1CC(N2C[C@H](c3nc(C4CC4)no3)CC2=O)C1 864308531 WPOCJYPUWMWIEW-GFCCVEGCSA-N 350.382 1.418 30 50 FDEA C[C@@H]1COC[C@@](CO)(CNc2nccc(C#N)n2)N1Cc1ccccc1 1875392684 OHPDBDWQCAUOPV-BEFAXECRSA-N 353.426 1.412 30 50 FDEA C#CCCC1(CCC(=O)Nc2ccc(C[C@@H]3NC(=O)NC3=O)cc2)N=N1 2325894671 HFZLBRAQZANHKM-AWEZNQCLSA-N 353.382 1.731 30 50 FDEA Cc1ccc(C(=O)/C=C\Nc2ccc(S(=O)(=O)NC(=N)N)cc2)cc1 4754351 YMOFRSYETONKNY-KHPPLWFESA-N 358.423 1.975 30 50 FDEA COCCN1CCC[C@@]2(CCN(C(=O)c3cc(F)cc(C#N)c3)C2)C1=O 91656585 LFRVLDPXNLWKOW-IBGZPJMESA-N 359.401 1.798 30 50 FDEA N/C(=N\CCNC(=O)c1ccc(Br)cc1)NCC1CCC1 303890072 PVZXTNUPBOXNPQ-UHFFFAOYSA-N 353.264 1.883 30 50 FDEA C#CCCC1(CCC(=O)N[C@H]2CCN(c3nc(O)cc(COC)n3)C2)N=N1 2325894898 WRCSNFJRWPERBU-ZDUSSCGKSA-N 372.429 1.379 30 50 FDEA COc1ccc(S(=O)(=O)N/N=C(/C)c2cc(O)ccc2O)cc1OC 17075213 WCPMBGDIOVBHAN-YVLHZVERSA-N 366.395 1.818 30 50 FDEA C=CCn1c(CC(=O)Nc2cccc(OC)c2)nnc1SCC(N)=O 8785239 NIGXPUCOGFUKOF-UHFFFAOYSA-N 361.427 1.231 30 50 FDEA Cc1ncc(S(C)(=O)=O)c(NC2CCN(c3ncccc3C#N)CC2)n1 95369862 AQIZSPNNOOUZJY-UHFFFAOYSA-N 372.454 1.536 30 50 FDEA C[C@@H](C(=O)N1CCN(c2nccnc2C#N)C[C@H]1C)N1[C@H](C)CC[C@H]1C 298057758 HOXSFSWZCJROLN-FPCVCCKLSA-N 356.474 1.647 30 50 FDEA CCN(C1CCN(C(=O)c2ccc(F)c(C#N)c2)CC1)S(C)(=O)=O 279281076 XOAXDBNDFCYGNG-UHFFFAOYSA-N 353.419 1.583 30 50 FDEA CO[C@@H]1CCN([C@H]2CCC[C@H]2NC(=O)Cc2ccc(OCC#N)cc2)C1 888079003 VJNKMHSPVDNNQF-QRVBRYPASA-N 357.454 1.889 30 50 FDEA CC1(C)CC(=O)C([C@H](C2=C(O)CC(C)(C)CC2=O)[C@H](O)CO)C(=O)C1 100006617 FWHOAFPFQCIKGL-RHSMWYFYSA-N 352.427 1.731 30 50 FDEA N#Cc1cccc(CN2CCOC[C@@H]2CC(=O)NCCc2cnccn2)c1 72423325 ZRJPHTUXGYHWAK-IBGZPJMESA-N 365.437 1.298 30 50 FDEA COc1nc2c(cc1CNC(=O)C1(C#N)CC1)C(=O)N(C1CCCC1)C2 71712246 NKXXTADDAIZLSC-UHFFFAOYSA-N 354.410 1.909 30 50 FDEA CNc1cc(N2CCC[C@@H]2CNc2nc3c(cc2C#N)COCC3)ncn1 450312510 MHDGBOQRTZOSON-OAHLLOKOSA-N 365.441 1.939 30 50 FDEA CCC(=O)N1CCc2[nH]cnc2C12CCN(c1cc(C#N)ccn1)CC2 95523334 STHNFXPADWGJHY-UHFFFAOYSA-N 350.426 1.967 30 50 FDEA C[C@@H](O)CN1CC2(CCC1=O)CCN(C(=O)c1ccc(C#N)cc1)CC2 91620148 NTMUHCYOXAYYSA-OAHLLOKOSA-N 355.438 1.784 30 50 FDEA CCOc1cc(/C=N/n2cnnc2)cc(I)c1O 1188063 YRKWOFGIXDAGMX-PJQLUOCWSA-N 358.139 1.869 30 50 FDEA Cc1noc([C@@H]2CCN(/C(O)=N/[C@H]3CCN(CC(F)(F)F)C3=O)C2)n1 328973782 CDKCJVVNFQOBAD-ZJUUUORDSA-N 361.324 1.245 30 50 FDEA CC(C)(C#N)c1ccccc1CN1CCN([C@]2(C(N)=O)CCOC2)CC1 886082036 XJUAPEAAUBRLNR-HXUWFJFHSA-N 356.470 1.250 30 50 FDEA Cc1ccc(S(=O)(=O)NC(=O)CN(CCC#N)Cc2ccco2)cc1 225736474 MYRUXEITDAJALC-UHFFFAOYSA-N 361.423 1.809 30 50 FDEA Cc1nc([C@@H]2CN(/C(O)=N/[C@@H]3COc4c(C)cccc4C3)CCO2)no1 329637409 VPOPUICWCXJLOA-GJZGRUSLSA-N 358.398 1.977 30 50 FDEA Cc1c(CN2CCC(c3nnc(CN(C)C)n3C)CC2)cc(C#N)n1C 77505627 DWTSDCKKLPRVBO-UHFFFAOYSA-N 355.490 1.775 30 50 FDEA N#Cc1cc2n(n1)CCCN(C(=O)C1CCN(C3CCOCC3)CC1)C2 426563169 TZKUHTFKACKIIM-UHFFFAOYSA-N 357.458 1.378 30 50 FDEA C#CCCC1(CCNC(=O)c2c(Br)cnn2CC(=O)O)N=N1 2325901178 WXEDWZFNUDBYBJ-UHFFFAOYSA-N 368.191 1.426 30 50 FDEA C=CCOc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1Br 2935629 QIEOHBSOARCPIZ-UHFFFAOYSA-N 351.156 1.763 30 50 FDEA NS(=O)(=O)C[C@@H]1CCN(C(=O)CC2=C(c3ccccc3)CCC2=O)C1 299787393 WLNXOCTYWAOJHK-CYBMUJFWSA-N 362.451 1.330 30 50 FDEA C=CCN1CCC2(CC1)OCC[C@@](C)(NC(=O)c1ccccc1OC)[C@@H]2O 1772710675 ZHCDNRNMHYIEHR-VQTJNVASSA-N 374.481 1.986 30 50 FDEA Cc1nc(C(=O)N(C)C)nc(N2CC[C@@H](Nc3ncccc3C#N)C2)c1C 1875397802 OLJSHWVQYIMHIA-OAHLLOKOSA-N 365.441 1.753 30 50 FDEA CN(CC(=O)N[C@@]12CCC[C@H]1N(c1cncc(C#N)n1)CC2)CC(C)(C)C 2325794459 CFXFKKPDXQLUPM-OXQOHEQNSA-N 370.501 1.944 30 50 FDEA C#CCCC1(CCC(=O)NCCN=c2ccc(C(=O)OCC)c[nH]2)N=N1 2325894620 CZSBTWSFLUHTRE-UHFFFAOYSA-N 357.414 1.564 30 50 FDEA COc1ccc(Br)cc1CO/N=C/c1c(C)[nH]c(=O)[nH]c1=O 1837982 YDMBLNXYNZUUAX-OMCISZLKSA-N 368.187 1.693 30 50 FDEA Cc1nc(Cn2nnc(N/C(O)=N/[C@@H]3CCC[C@@H]4OCC[C@@H]43)c2C)no1 329140962 TYWUJWLSFGSYAI-UPJWGTAASA-N 361.406 1.610 30 50 FDEA CN1CCN2C[C@@H](NC(=O)CC3=C(c4cccs4)CCC3=O)C[C@H]2C1 67947255 DEDQJMUAKCHBBC-KBPBESRZSA-N 359.495 1.759 30 50 FDEA C/N=C(/O)CN1CCC(/N=C(/O)N2CCCC23CCN(C)CC3)CC1 329028955 ALBVMYYAMFBZJX-UHFFFAOYSA-N 351.495 1.511 30 50 FDEA N#CC1(CS(=O)(=O)NC[C@@H]2CCc3nc(C(F)(F)F)cn3C2)CC1 328631026 QLYWRXKLUFFDPA-JTQLQIEISA-N 362.377 1.687 30 50 FDEA C#CCCC1(CCC(=O)NCCNC(=O)c2n[nH]c3ccccc23)N=N1 2325886054 FVCXBAVMUBGAGN-UHFFFAOYSA-N 352.398 1.765 30 50 FDEA C#CCN1CCN(S(=O)(=O)c2cc(Cl)c([N+](=O)[O-])cc2F)CC1 225551177 PZODIVOEKWJTRB-UHFFFAOYSA-N 361.782 1.327 30 50 FDEA N#C[C@@H]1CCCN(C(=O)NCCn2nc(-c3ccccc3)ccc2=O)C1 426517653 SZIGGNCYEXWPCF-HNNXBMFYSA-N 351.410 1.855 30 50 FDEA C=CCNC(=O)c1ccc(S(=O)(=O)N(C)C[C@@H]2CCCCO2)cc1 91255966 KEGWGVNGPAJNCT-HNNXBMFYSA-N 352.456 1.792 30 50 FDEA CC(C)(O)C#Cc1cccc(C(=O)N2CCN(CC3CC3)[C@H](CCO)C2)c1 952868834 UIEHQKAGSVMNDG-HXUWFJFHSA-N 370.493 1.728 30 50 FDEA CCC#CCN1C[C@@H](NC(=O)c2ccc(OC)c(C)c2)C[C@H]1C(=O)NCC 96141377 DNOJQPQEGWDYEM-ROUUACIJSA-N 371.481 1.726 30 50 FDEA CN(C)c1ccc(C(=O)N2CCCN(Cc3c[nH]c(C#N)c3)CC2)cn1 1775979899 PLPPNTAZDBFZKD-UHFFFAOYSA-N 352.442 1.695 30 50 FDEA C=C(C)CN1N=C(C)[C@@H](C)n2c1nc1c2c(=O)n(CC(=C)C)c(=O)n1C 4316676 CAMDEZHFKBSARF-CYBMUJFWSA-N 356.430 1.806 30 50 FDEA C=C(C)COc1ccccc1C(=O)NCCS(=O)(=O)N1CCCC1 55327016 PZXLWSCXZVDDFS-UHFFFAOYSA-N 352.456 1.797 30 50 FDEA CC1=C/C(=N/S(=O)(=O)c2ccc(C)cc2)C=C(N2CCOCC2)C1=O 16739878 QFCKGSOQBXSOIC-CYVLTUHYSA-N 360.435 1.870 30 50 FDEA N#Cc1cccc(OCCN2CCC(C[C@H]3OCC[C@H]3C(N)=O)CC2)c1 952890451 UMRUREUQDVPSMD-RTBURBONSA-N 357.454 1.930 30 50 FDEA C[C@@H]1O[C@H]1CS(=O)(=O)Cc1cc2c(cc1Br)OCCO2 225473282 OQBMMLVCONBAHZ-SDBXPKJASA-N 363.229 1.922 30 50 FDEA CCOC(=O)C(=O)/C(=C/NC(=S)Nc1cccc(C)c1)C(=O)OCC 102308781 HUXVQFWIKJZOQT-RAXLEYEMSA-N 364.423 1.861 30 50 FDEA CS(=O)(=O)N1CCCN(CCCC(=O)Nc2ccc(C#N)cc2)CC1 244795551 RIISOZPDCPHRLD-UHFFFAOYSA-N 364.471 1.244 30 50 FDEA Cc1cc(NC(=O)[C@]2(N(C)C)CCOc3ccccc32)nn1CCC#N 371321604 RNEXNFRFZQVCOY-IBGZPJMESA-N 353.426 2.283 30 50 FDEA CN1CCN(C[C@H](O)COc2ccc(CN3CCC(C#N)CC3)cc2)CC1 95519573 WFEBDIRXDQWPQG-FQEVSTJZSA-N 372.513 1.409 30 50 FDEA CCN1CC[C@@]2(CCC1=O)CN(C(=O)c1ccc(C#N)nc1)CCN2C 91445199 ASQDFUXYKILVPF-IBGZPJMESA-N 355.442 1.112 30 50 FDEA C=CCN1C[C@@H]2CN(C(=O)COc3ccc(C)c(C)c3)C[C@]2(C(=O)O)C1 91663833 LKEZCDJZYDOQDM-OXQOHEQNSA-N 358.438 1.713 30 50 FDEA COc1cccc2c1OC[C@H](NC(=O)N1CCn3nc(C#N)cc3C1)C2 824804875 QGNSWVQNKZKGDZ-CQSZACIVSA-N 353.382 1.292 30 50 FDEA COc1ccc(S(=O)(=O)N/N=C\c2ccc(O)c(O)c2)c(OC)c1 32577085 MGTJFDXBBKWXEB-SXGWCWSVSA-N 352.368 1.427 30 50 FDEA Cn1c2c(c(=O)n(C)c1=O)[C@H](c1cccnc1)C1=C(CC(C)(C)CC1=O)N2 4193782 HOOUBYIZKAGHPY-CQSZACIVSA-N 366.421 1.680 30 50 FDEA CS(=O)(=O)N(C1CCC1)[C@@H]1CCCN(/C(O)=N/C[C@H]2CCCO2)CC1 328625367 DBPUCWISIXLEFT-HZPDHXFCSA-N 373.519 1.748 30 50 FDEA N#Cc1cccc(S(=O)(=O)N(CCC(N)=O)CCc2ccccc2)c1 952969142 PNCHTKISPIPBSQ-UHFFFAOYSA-N 357.435 1.667 30 50 FDEA C=CCN[C@@H]1CS(=O)(=O)C[C@H]1S(=O)(=O)c1cc(C)c(C)cc1OC 19821084 LQCWUEKLASCJBC-CZUORRHYSA-N 373.496 1.027 30 50 FDEA Cc1nc(CN2C[C@@H](F)C[C@H]2CN(C)/C(O)=N/Cc2ccoc2)no1 328639424 PLZMMRBBYWYPNB-KBPBESRZSA-N 351.382 1.929 30 50 FDEA C[C@H](C/N=C(/O)N1CCO[C@H](CO)C1)Oc1ccccc1Br 331165321 GMJDTZIPBYNICY-NEPJUHHUSA-N 373.247 1.824 30 50 FDEA C=CC(=O)N(C)CC(=O)N1CCC(C(=O)Nc2cccc(C#N)c2)CC1 858984987 ZKJVSEZPWWVUJL-UHFFFAOYSA-N 354.410 1.380 30 50 FDEA Cc1cc(=NCCN(C)C(=O)CC2(N3CCCC3)CC2)[nH]c(C)c1C#N 1875407828 IIWBBVPZZZHCHQ-UHFFFAOYSA-N 355.486 1.881 30 50 FDEA N#Cc1ccc(N2C[C@H]3CC[C@H]2[C@@H](NC(=O)CCc2cc[nH]n2)C3)nn1 1875407838 IUEVSGBRFIVOSR-RCBQFDQVSA-N 351.414 1.178 30 50 FDEA O=S1(=O)CC[C@]2(C[C@H](/N=C(/O)[C@@H]3COc4ccccc4C3)CCO2)C1 329212811 IKRHVLGOJCNQJE-DAYGRLMNSA-N 365.451 1.931 30 50 FDEA CCN1C[C@@]2([N+](=O)[O-])C(=O)c3ccccc3[C@@]([N+](=O)[O-])(C1)[C@@H]2CC(C)=O 144926992 JWYLXXIYJHBGDO-XIRDDKMYSA-N 361.354 1.301 30 50 FDEA N#Cc1c[nH]c(C(=O)N2CCO[C@@H](c3ccnc(N4CCCC4)n3)C2)c1 328625527 KVGKVXCIFYZYDH-MRXNPFEDSA-N 352.398 1.490 30 50 FDEA N#Cc1ccc(NC(=O)c2ccc(CN3CCC[C@@H](C(N)=O)C3)cc2)nc1 65384334 GVVWSYMYTRRYMT-QGZVFWFLSA-N 363.421 1.903 30 50 FDEA CCN1CCN(CC(=O)Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1 230555786 KYCCHBSDQNQNQW-UHFFFAOYSA-N 373.306 1.562 30 50 FDEA CCCCN1CCOC[C@@H]1C(=O)N1CCN(Cc2ccccc2)[C@H](C#N)C1 184409044 FVPNVZQCZZYDFW-WOJBJXKFSA-N 370.497 1.724 30 50 FDEA N#Cc1ccccc1S(=O)(=O)N[C@H]1COCC[C@@H]1OCc1ccccn1 1565507015 BZUABAPYFMTESM-IRXDYDNUSA-N 373.434 1.606 30 50 FDEA CC(C)(O)C#Cc1ccc(C(=O)N2CCN3[C@H](COC[C@H]3C3CC3)C2)o1 1616082571 LQGXDPJSKUIDCO-RDJZCZTQSA-N 358.438 1.337 30 50 FDEA Cc1cc(C(=O)N2CCCN(C(=O)c3cc(C#N)c[nH]3)CC2)nc(C)n1 1772706976 QJWXWPJLYABDET-UHFFFAOYSA-N 352.398 1.282 30 50 FDEA CN(C)C(=O)C[C@]1(O)CCCN(c2cc(C(F)(F)F)cnc2C#N)C1 818140617 ACGSRSXTMAQKDV-OAHLLOKOSA-N 356.348 1.782 30 50 FDEA N#Cc1ccc(Oc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1 804217 NTOJLYIHNVNJRY-UHFFFAOYSA-N 368.397 1.209 30 50 FDEA Cc1ccc(S(=O)(=O)OCC(=O)Nc2ccc(C(=O)O)c(O)c2)cc1 1621282 HWNUSGNZBAISFM-UHFFFAOYSA-N 365.363 1.743 30 50 FDEA in-vitro N#Cc1nccnc1N1CCC(C2CCN(C(=O)[C@H]3CCCO3)CC2)CC1 1857721744 DIMDQTUPVCBGDF-GOSISDBHSA-N 369.469 1.982 30 50 FDEA O=C(OCc1ccc([N+](=O)[O-])cc1)ON1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 100354895 JQPBWZAECBQIKQ-CDGCEXEKSA-N 358.306 1.970 30 50 FDEA in-vitro N#Cc1ccccc1S(=O)(=O)N[C@@H]1CCOC[C@H]1OCc1ccccn1 220324058 ZWTLUQCOQGRVDF-IAGOWNOFSA-N 373.434 1.606 30 50 FDEA C=CCN(C)C(=O)c1cccc(S(=O)(=O)N[C@@H](C)CN2CCCC2)c1 97522595 RPGQFAABYWLKKH-HNNXBMFYSA-N 365.499 1.707 30 50 FDEA CN(C)C[C@H]1[C@H]2CN(S(=O)(=O)c3ccc(C#N)cc3)C[C@]23CC[C@H]1O3 1857732944 OGRSLFKNUHXOTP-BSDSXHPESA-N 361.467 1.288 30 50 FDEA C=CCC(=O)N1[C@H]2CCC[C@H]1CN(C(=O)c1nc(O)nc(O)c1F)CC2 2325878729 ZRZLCBMSQLEVTG-QWRGUYRKSA-N 364.377 1.199 30 50 FDEA C[C@H](OC(=O)[C@@H]1CS[C@]2(C)CCC(=O)N12)C(=O)Nc1ccc(C#N)cc1 248288532 HYVPZVGNJARTQT-KQYVJACZSA-N 373.434 1.882 30 50 FDEA Cc1nnc(N2C[C@@H](F)C[C@H]2CN(C)[C@H](C)C(O)=N/C(O)=N/C2CC2)o1 329948528 KUVOIXZFORSKOR-CDMKHQONSA-N 368.413 1.648 30 50 FDEA C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@@]12CO[C@@H](O)[C@@H]1C(C)(C)[C@@H](O)C[C@@H]2OC3=O 4097892 MQOJPNKACWKUGI-CDKPERABSA-N 362.422 1.195 30 50 FDEA biogenic,in-vitro CC#CCCCC(=O)N[C@@H]1Cc2ccccc2[C@H]1NC(=O)[C@@H]1CCC(=O)O1 2325871972 CBIGNVLZVXBSOE-FUHIMQAGSA-N 368.433 1.784 30 50 FDEA CO[C@H]1OC[C@H]2OC(C)(C)O[C@H]2[C@@H]1OS(=O)(=O)c1ccc(C)cc1 4789805 KTMSTUJYKUUYGJ-KBXIAJHMSA-N 358.412 1.592 30 50 FDEA Cn1cc(N2CCC[C@@H](O/N=C(/N)c3cc(F)c(F)c(F)c3)C2=O)cn1 134331373 OSCRKYZODBPICE-CYBMUJFWSA-N 367.331 1.670 30 50 FDEA NC(=O)c1ncn([C@@H]2CCCN(/C(O)=N/CC[C@@H]3C[C@H]4CC[C@H]3C4)C2)n1 330322095 GPDJZFZNKAOFFU-BYNSBNAKSA-N 360.462 1.754 30 50 FDEA C=C(C)CNC(=O)C[C@H]1C(=O)NCCN1Cc1ccc(OC)c(OC)c1 12708100 URSWWOMUGQYORY-HNNXBMFYSA-N 361.442 1.087 30 50 FDEA O/C(=N/CCn1cccn1)N1CC[C@@H](Oc2cccnc2N2CCCC2)C1 328620111 GRSMFSOFFUNETL-MRXNPFEDSA-N 370.457 1.946 30 50 FDEA N#Cc1cn[nH]c1C(=O)N1C[C@H]2CCN(C(=O)[C@H]3CC34CC4)CC[C@H]2C1 1875407788 HVSPWJFVADPPNL-VNHYZAJKSA-N 353.426 1.392 30 50 FDEA N#CCN1CCN(CC(=O)Nc2ccc(OC(F)(F)Cl)cc2)CC1 85704194 BNOLHZYUEKIOQI-UHFFFAOYSA-N 358.776 1.934 30 50 FDEA CC#CCCCC(=O)N[C@@H]1Cc2ccccc2[C@H]1NC(=O)[C@H]1CCC(=O)O1 2325871973 CBIGNVLZVXBSOE-MBOZVWFJSA-N 368.433 1.784 30 50 FDEA C=CCn1c(S(=O)(=O)Cc2nc(C(F)(F)F)cs2)n[nH]c1=O 225683590 SATWKEMTYPMJOW-UHFFFAOYSA-N 354.335 1.207 30 50 FDEA COCCN1CC[C@]2(CCC1=O)CN(c1cc(C#N)ccn1)CCN2C 108002512 DPSYZDNPSZYJFK-LJQANCHMSA-N 357.458 1.103 30 50 FDEA C[C@@H](CO[C@@H]1CCOC1)NC(=O)N1CCN(c2ccccc2C#N)CC1 128176198 HNBYBFUWADZVKE-DOTOQJQBSA-N 358.442 1.584 30 50 FDEA N#Cc1cnn(-c2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1N 214081410 LGRMSRPYDGIYPA-UHFFFAOYSA-N 353.434 1.492 30 50 FDEA C#CCCC1(CCNC(=O)c2ccc(-n3ncc(C(=O)O)c3C)nc2)N=N1 2325901169 WMEUQUDPLYNBAC-UHFFFAOYSA-N 366.381 1.969 30 50 FDEA C=CCOn1c(=O)c(-c2ccc(OC)c(OC)c2)[n+]([O-])c2ccccc21 2315059 MDCVWIVWPWVQIQ-UHFFFAOYSA-N 354.362 1.934 30 50 FDEA C#CCN(CC=C)C(=O)[C@@H]1CCCN(C2CCN(C(=O)C3CC3)CC2)C1 15066405 VTDZRENFKTXQSY-GOSISDBHSA-N 357.498 1.747 30 50 FDEA N#CC1(C(=O)N2CC[C@]3(CCCN(CC4CCC4)C3=O)C2)CCOCC1 91781923 ALWUXQWHVXRUEN-HXUWFJFHSA-N 359.470 1.948 30 50 FDEA C=CCN1C[C@H](C(=O)NC2CCN(C(=O)Nc3ccccc3)CC2)CC1=O 952961094 JQGUDBIVELRRJO-OAHLLOKOSA-N 370.453 1.834 30 50 FDEA N#Cc1ccc(N2CCC(N3CCC[C@@H](C(=O)NC4CC4)C3)CC2)nc1 71762102 IJDKJHVSSJTEHO-MRXNPFEDSA-N 353.470 1.913 30 50 FDEA Cn1cc(C(=O)CC/C(O)=N/C2CCN(S(=O)(=O)C3CC3)CC2)cn1 330020402 WMTHZGRMDZUKAF-UHFFFAOYSA-N 368.459 1.296 30 50 FDEA C=C(C)Cn1c(-n2nc(C)c(C)c2C)nc2c1c(=O)n(CC)c(=O)n2C 12518313 GFIYIDGOZVCNND-UHFFFAOYSA-N 356.430 1.604 30 50 FDEA C=CCN1C[C@H]2CN(c3cc(N4CCCCC4)ncn3)C[C@@]2(C(=O)O)C1 248176192 VWJRCFFUOGIQRS-KXBFYZLASA-N 357.458 1.476 30 50 FDEA C#CCCC1(CCC(=O)NS(=O)(=O)N2CCc3ccccc3C2)N=N1 2325900760 IKCHIDYFNMBSKT-UHFFFAOYSA-N 360.439 1.761 30 50 FDEA Cc1ccc(C#N)cc1S(=O)(=O)Nc1nonc1C(=O)N1CCCC1 253428649 KGGLNFIBCVSOAT-UHFFFAOYSA-N 361.383 1.287 30 50 FDEA Cn1nnc2cc(/C(O)=N/C3CC(N(CC(=O)O)CC4CC4)C3)ccc21 328644568 RVVDZKSHVAEPPV-UHFFFAOYSA-N 357.414 1.601 30 50 FDEA CCOC(=O)CNc1ncc(-c2cc(-c3ccc[nH]3)nc(N)c2C#N)cn1 71763913 CFJVTWSOXBOVIH-UHFFFAOYSA-N 363.381 1.963 30 50 FDEA Cn1c(CN2CCOCC2)nnc1C1CCN(c2cc(C#N)ccn2)CC1 77523200 JWWWBQXOWNBADL-UHFFFAOYSA-N 367.457 1.298 30 50 FDEA CN(C)C[C@@]1(O)CCN(C(=O)c2ccc(-c3cccc(C#N)n3)cc2)C1 426712008 IHKIZUIRCWQNCN-FQEVSTJZSA-N 350.422 1.759 30 50 FDEA Cc1[nH]c(=O)c(C#N)cc1C(=O)N1CCC[C@@]2(CCC(=O)N(C3CC3)C2)C1 91636311 DGIJUPYIOQQUMJ-HXUWFJFHSA-N 368.437 1.562 30 50 FDEA C=C1C(=O)O[C@H]2C[C@@]3(C)[C@@H]([C@@H](OC(=O)/C(C)=C/C)[C@H]12)[C@@](C)(O)CC[C@H]3O 1848443702 RDPOODRUMBKGIJ-DENDGNDUSA-N 364.438 1.894 30 50 FDEA N#Cc1cnc(C(=O)Nc2cccc(CN3CCCS3(=O)=O)c2)cn1 1875366075 IZINELQMWCWAKA-UHFFFAOYSA-N 357.395 1.136 30 50 FDEA C[C@H](C#N)C(=O)NCC(C)(C)Cn1cc(CC[C@H](O)c2ccccn2)nn1 1875361347 RXROIZIINFYGAR-PBHICJAKSA-N 370.457 1.641 30 50 FDEA C[C@@H](CO[C@H]1CCOC1)NC(=O)N1CCN(Cc2ccc(C#N)cc2)CC1 267925829 OGAHLOCJOVABIQ-LPHOPBHVSA-N 372.469 1.579 30 50 FDEA Cc1cc(C)n(CC(=O)N2CCCN(C(=O)c3cc(C#N)c[nH]3)CC2)n1 1772702924 AJEZLZSKMKMDEU-UHFFFAOYSA-N 354.414 1.074 30 50 FDEA O=C1c2ccccc2C(=O)N1CCS(=O)(=O)OCC(F)(F)C(F)F 3037125 HVFLWWSHVQRVDR-UHFFFAOYSA-N 369.292 1.529 30 50 FDEA CS(=O)(=O)CC1CCN(/C(O)=N/C[C@@H]2CCCCN2C2CC2)CC1 330216720 NIJBDIRQYGARNZ-INIZCTEOSA-N 357.520 1.674 30 50 FDEA N#Cc1cccnc1N1CCCN(C[C@@H](O)COCC(F)(F)F)CC1 366600148 HAMNMWKHZNFJSL-CQSZACIVSA-N 358.364 1.405 30 50 FDEA Cc1noc(C)c1CN1CC[C@@H](NC(=O)c2ccccc2C#N)[C@H](O)C1 426604307 MMJDYKDIKIJLNG-QZTJIDSGSA-N 354.410 1.528 30 50 FDEA Cc1nn(-c2ccc3nncn3n2)c2c1[C@@H](c1ccc(C#N)cc1)CC(=O)N2 40285387 ZGBLTOMVQKSYSS-CQSZACIVSA-N 370.376 1.964 30 50 FDEA Cn1nccc1C(=O)N1CCCN(c2nc3c(cc2C#N)CCCC3)CC1 1772806822 KKSBUVWVIQPOSX-UHFFFAOYSA-N 364.453 1.918 30 50 FDEA C#CCCC1(CCNC(=O)c2coc(CN3CC[C@H](OCC)C3)n2)N=N1 2325891400 DQQWZXBIEPFPNP-AWEZNQCLSA-N 359.430 1.981 30 50 FDEA O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1cc([N+](=O)[O-])ccc1O 239203477 SKYKGDXCMYRMOX-UNXFNURESA-N 353.334 1.687 30 50 FDEA CC(C)(O)C#Cc1ccc(C(=O)N2CCCN(C(=O)c3ccoc3)CC2)o1 952967645 MWSBOMONOAVHDO-UHFFFAOYSA-N 370.405 1.983 30 50 FDEA CCO[C@@H]1C[C@](O)(CNS(=O)(=O)c2ccc(F)c(C#N)c2)C1(C)C 188484243 ZKUXZPCRYKOMOH-ZBFHGGJFSA-N 356.419 1.542 30 50 FDEA CC(C)(O)C#Cc1ccc(C(=O)N2CCO[C@H](CO)[C@H]2c2ccccc2)o1 1529101829 NPNLAYGMAQUMLZ-RTBURBONSA-N 369.417 1.977 30 50 FDEA C[C@@H](C(=O)N(C)CCC#N)N(C)C[C@@H]1CCCN(C)[C@H]1c1cnn(C)c1 328630137 JBGWFRVMNDEFFJ-XYJFISCASA-N 360.506 1.495 30 50 FDEA Cc1nsc(N2CCN(C(=O)[C@H]3CCn4ccnc4C3)CC2)c1C#N 329653569 LHQSTOUIYKGNGJ-ZDUSSCGKSA-N 356.455 1.431 30 50 FDEA N#Cc1ccc(C(=O)N[C@H]2C3CN4CCN(C3)CC2(c2ccccc2)C4)cn1 670439715 QMRCQDYTYFBZLH-DHHCDUQHSA-N 373.460 1.251 30 50 FDEA O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccco1)c1ccco1 19927912 YVLAYRAKBQZZKB-MRXNPFEDSA-N 372.377 1.783 30 50 FDEA Cn1c(=O)oc2cc(S(=O)(=O)ON3C(=O)c4ccccc4C3=O)ccc21 2865665 IQXMULPFDXGSSP-UHFFFAOYSA-N 374.330 1.048 30 50 FDEA C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)CO 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CN(C)c1ccc2nnc(CNC(=O)CO[C@H]3C#CCCCCC3)n2n1 2325798020 HUBOIKLPYDPIIP-CQSZACIVSA-N 356.430 1.159 30 50 FDEA C#CCCC1(CCNC(=O)c2cnc3c(c2)c(O)nc(=O)n3CCC)N=N1 2325887250 ZJTPEKQDAWVVNQ-UHFFFAOYSA-N 368.397 1.603 30 50 FDEA Cn1nc(NC(=O)Cn2cc(-c3nccnc3C#N)cn2)c2ccccc21 23478422 RNVZFYWCYXHPDW-UHFFFAOYSA-N 358.365 1.737 30 50 FDEA C=CCNC(=O)NC(=O)[C@H](C)N[C@@H]1CCO[C@H]1c1ccc(F)c(F)c1 249014031 JWCCCHYQIUEJOL-VQISRLSMSA-N 353.369 1.785 30 50 FDEA Cc1n[nH]c(C)c1[C@H](N)C(=O)N1CCN(Cc2ccccc2C#N)CC1 91966636 PVSXZMCFJSOLSR-SFHVURJKSA-N 352.442 1.242 30 50 FDEA CCN1C(=O)/C(=C\c2ccc(NC(C)=O)cc2)SC1=Nn1cnnc1 252427970 MDVUXDKWTXTFDS-ZKSCCFDSSA-N 356.411 1.992 30 50 FDEA CN(C[C@@H]1CCCN(CCO)C1)C(=O)c1cccc(C#CC(C)(C)O)c1 1506400085 STGZVSWBFMUPEA-SFHVURJKSA-N 358.482 1.585 30 50 FDEA C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@@H](NCCC(=O)OC)C2 14530612 IKRYOVSXCVVJIB-OAHLLOKOSA-N 374.485 1.705 30 50 FDEA CCC[C@H]1[C@@H](c2ccc(OC)cc2)C(C#N)(C#N)[C@@]2(C#N)C[C@@]1(O)NC2=O 169616638 YLKIZWGGFIUOGY-QXOCSCLMSA-N 364.405 1.961 30 50 FDEA C[C@H]1CC[C@H](NC(=O)c2ccc(F)o2)CN1C(=O)c1cnn(C)c1C#N 1875406726 KVNKQHTZABABER-QWRGUYRKSA-N 359.361 1.447 30 50 FDEA CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(C#N)cc1)N[C@@]2(CC)C(=O)OC 65410049 BBTCZDGMBRFLID-DEXNDLTESA-N 355.394 1.145 30 50 FDEA C[C@@H]1CC[C@H](C(=O)NS(=O)(=O)c2ccc(C#N)c(C(F)(F)F)c2)O1 121267808 KGCJBLZVMSZEBX-PRHODGIISA-N 362.329 1.949 30 50 FDEA CN(C[C@@H]1CN(Cc2cc(C#N)cs2)CCO1)c1nccn(C)c1=O 328652595 WLWNMZPWOFEPFL-CQSZACIVSA-N 359.455 1.051 30 50 FDEA Cn1cc(C#N)cc1C(=O)N1CCN(C(=O)COc2ccccc2)CC1 215454790 HNDUQAVBBYNTQH-UHFFFAOYSA-N 352.394 1.260 30 50 FDEA Cc1nc(O)c(C#N)cc1C(=O)N1CCC([C@@H](C)N2CCN(C)CC2)CC1 77393235 JDQBPAFOWJYHBM-OAHLLOKOSA-N 371.485 1.455 30 50 FDEA Cc1c(CN2CCn3nc([C@H](O)c4nccn4C)cc3C2)cc(C#N)n1C 221443978 JAMSXBBBSGDSBX-SFHVURJKSA-N 365.441 1.233 30 50 FDEA Cn1cc(CN2CCN(Cc3ccc4c(c3)OCO4)C(=O)C2)cc1C#N 826773338 ULVGCLAJBNTYOH-UHFFFAOYSA-N 352.394 1.470 30 50 FDEA N#C[C@@H]1C(=O)N=C2NC(N3CCCCC3)=NC(O)=C2[C@@H]1c1cccnc1 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COc1ccc(/C=N/NC(=S)NCCCN2CCOCC2)cc1OC 19880544 AMYGRHLDVVCJQS-CPNJWEJPSA-N 366.487 1.224 30 50 FDEA CN1CCO[C@@H](CNC(=O)c2cccc(CC#N)c2)[C@@H]1c1cncn1C 952852724 JXRPHDBIVCJDBC-ROUUACIJSA-N 353.426 1.288 30 50 FDEA O=C1[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1cc([N+](=O)[O-])c(O)cc1O 100052938 JWEYZPHISMAFPP-MOVYFNFPSA-N 357.322 1.537 30 50 FDEA C=CCN(Cc1nc(-c2ccccc2)no1)C(=O)c1cn(CCN)nn1 55197764 QODJLUAWTYKLPU-UHFFFAOYSA-N 353.386 1.115 30 50 FDEA C=CCN1CC[C@]2(CCC1=O)CN(CC(=O)NCc1ccco1)CCN2C 107420308 GBJFPDLXYDFKAU-HXUWFJFHSA-N 374.485 1.081 30 50 FDEA Cn1cc([C@@H]2CN(S(=O)(=O)c3ccc(C#N)cc3Cl)CCO2)cn1 328611720 MOPIQESGLWIGAN-AWEZNQCLSA-N 366.830 1.707 30 50 FDEA CCN1CCO[C@@H](CN2CCN(C(=O)c3ccc(C#N)cc3C)CC2)C1 363528193 BBHQNFVBWULKFY-GOSISDBHSA-N 356.470 1.345 30 50 FDEA C[C@@H](c1nnnn1C1CC1)N1CCN(Cc2ccc(C#N)cc2)C(=O)C1 365233939 LCPXAHPGNXXIOI-ZDUSSCGKSA-N 351.414 1.285 30 50 FDEA COCc1nc2n(n1)CCC[C@H]2NS(=O)(=O)c1ccc(F)cc1C#N 126600092 QBXCHAUEDAUQNL-GFCCVEGCSA-N 365.390 1.249 30 50 FDEA Cc1c(Cl)cnc(N2C[C@H](F)C[C@H]2C(=O)N2CCOCC2)c1C#N 408035709 ZGPSVGRJNLPNAD-RISCZKNCSA-N 352.797 1.691 30 50 FDEA COc1cc(C#N)ccc1OC[C@@H]1CCCN(C(=O)c2c[nH]c(=O)cn2)C1 1857720613 BQIGXNFKRDIHMU-CQSZACIVSA-N 368.393 1.581 30 50 FDEA C=CCn1ncc(CN2CCN(c3cc(-n4cccn4)ncn3)CC2)c1C 65429777 BJKAJOWZPKDVCT-UHFFFAOYSA-N 364.457 1.675 30 50 FDEA C#CCNC(=O)[C@@H](NC(=O)NCC1(c2ccccc2)CCCCC1)[C@@H](C)O 426490287 XSUSXZFIFFOUBL-AEFFLSMTSA-N 371.481 1.687 30 50 FDEA CC(C)CN1CCN(S(=O)(=O)c2ccc(C#N)cc2Cl)CC1=O 188370287 NPPFSQWBEMFRSJ-UHFFFAOYSA-N 355.847 1.701 30 50 FDEA C=CCC[C@@H](NC(=O)[C@H](C)NS(=O)(=O)c1ccc(Cl)cc1)C(=O)O 262826565 FLIWUQQLYWGXRA-GXFFZTMASA-N 374.846 1.542 30 50 FDEA CN(CC(=O)O[C@H](C(N)=O)c1ccc(C#N)cc1)C(=O)c1ccc(F)cc1 1875258865 WOYDGVSEMYCKNA-KRWDZBQOSA-N 369.352 1.539 30 50 FDEA C=C(C)[C@@H]1OCC[C@@H]1CNC(=O)C(=O)N[C@H]1CC[C@H](C(=O)OCC)CC1 1875281528 GEVBWNUVPNIZQS-FPCVCCKLSA-N 366.458 1.322 30 50 FDEA CCS(=O)(=O)N[C@H](C)/C(O)=N/[C@H](CN1CCOCC1)c1ccccc1 328592587 LACILHFSHQNZER-GDBMZVCRSA-N 369.487 1.344 30 50 FDEA CCC[C@H]1CN(S(=O)(=O)c2ccc(C#N)c(C)c2)CCN1CCOC 331299153 VJBXPZMVWYSAKF-KRWDZBQOSA-N 365.499 1.988 30 50 FDEA CN(C)S(=O)(=O)[C@H]1CCCN(C(=O)NCc2ccc(C#N)c(F)c2)C1 455531439 DRVWOHIJMWYJCK-AWEZNQCLSA-N 368.434 1.263 30 50 FDEA N#Cc1ccccc1N1CCN(C(=O)c2cc(=O)c3ccccc3[nH]2)CC1=O 82127523 PIGSCAHVICSSAY-UHFFFAOYSA-N 372.384 1.889 30 50 FDEA C=CCN[C@@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1cc(C)c(C)cc1OC 19821086 LQCWUEKLASCJBC-CJNGLKHVSA-N 373.496 1.027 30 50 FDEA C[C@@H]1C[C@H]1C(=O)N1CCC[C@H]2CN(c3cnc(C#N)c(C#N)n3)CC[C@@H]21 1875407911 KBEMVFYUXFYDJW-OEUWWYETSA-N 350.426 1.693 30 50 FDEA COc1cc(CN=C2NC[C@H]3CC[C@H](C)CN23)ccc1OCC(=O)N(C)C 2325827109 VIXKIQIYYWEQIL-GOEBONIOSA-N 374.485 1.722 30 50 FDEA CC(C)c1noc([C@H](/N=C(/O)[C@@H]2CN(C)CCO2)C2CCOCC2)n1 328610564 IMTQNTPSUQVFCQ-UONOGXRCSA-N 352.435 1.948 30 50 FDEA COCCC[C@@]1(CO)CCCN(S(=O)(=O)c2ccccc2C#N)C1 91943532 QHNWCRDNHVMGCD-KRWDZBQOSA-N 352.456 1.748 30 50 FDEA C[C@]12C[C@@H]3O[C@@]34[C@@H](CCC3=CC(=O)CC[C@@]34C)[C@@H]1CC[C@]2(O)C(=O)CO 118917280 FJCQSIDXADHVFH-FPFZBJALSA-N 360.450 1.942 30 50 FDEA biogenic CN(C)[C@@H]1CN(c2ccc(C(F)(F)F)c(C#N)n2)C[C@@H]1n1ccnn1 888094172 BVPAHHVUWSKLBV-OLZOCXBDSA-N 351.336 1.555 30 50 FDEA CS(=O)(=O)C1(C/N=C(/O)N2CCOC[C@@H]2[C@@H]2CCC[C@@H]2O)CCCC1 329715879 VPSYXWXBCIYOOJ-ZNMIVQPWSA-N 374.503 1.120 30 50 FDEA COc1ccc(CC(=O)N2CCN(Cc3ccccc3)[C@H](C#N)C2)nc1 369482553 PLEUOQCWFXKLBH-GOSISDBHSA-N 350.422 1.869 30 50 FDEA N#Cc1ccc(O[C@H]2COCC[C@@H]2NC(=O)c2cn3cccnc3n2)cc1 1565515712 JIWQIAXFHGZUAD-RDJZCZTQSA-N 363.377 1.567 30 50 FDEA CNc1ncc(C(=O)N[C@H]2CCOC[C@@H]2Oc2ccc(C#N)cc2)cn1 1565529106 WGDRJABLLAWCBG-HOTGVXAUSA-N 353.382 1.356 30 50 FDEA COc1ccc(/C=N\Nc2nc3c(c(=O)[nH]c(=O)n3C)n2CC(C)C)cc1 38204188 WPOMQCRZJXCYTI-OCKHKDLRSA-N 370.413 1.534 30 50 FDEA N#Cc1cccnc1N1CCC(NC(=O)[C@H]2CC(=O)OC23CCCC3)CC1 299758136 DBETYARSCRFNTM-MRXNPFEDSA-N 368.437 1.914 30 50 FDEA CC1CCC2(CC1)NC(N1CCN(c3ncccn3)CC1)=NC(=O)[C@H]2C#N 12391462 DSGWAPWAXSGPAE-XAUUPUKJSA-N 367.457 1.173 30 50 FDEA C=CCNCc1ccc(OC[C@@H](O)CN2CCC(C(=O)OC)CC2)cc1 12744961 XOOYRRRJFUPQPL-SFHVURJKSA-N 362.470 1.587 30 50 FDEA CN(CC(=O)N[C@]12CCC[C@H]1N(c1cncc(C#N)n1)CC2)CC(C)(C)C 2325794460 CFXFKKPDXQLUPM-UZLBHIALSA-N 370.501 1.944 30 50 FDEA C=CCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)N1CCn2nc(C(=O)O)cc2C1 65455213 KVMVGAYJJYTHSB-KGLIPLIRSA-N 360.414 1.032 30 50 FDEA C=CCn1nc(C(=O)O)c2c1CC[C@@H](N1CCC(N3CCOCC3)CC1)C2 67447368 FINZKOFKWUFWKT-MRXNPFEDSA-N 374.485 1.421 30 50 FDEA N#Cc1ccc(N2CCN(C(=O)CCCCN3CCOCC3)CC2)c(F)c1 171771372 SOGXRWCNOZAGDA-UHFFFAOYSA-N 374.460 1.848 30 50 FDEA CNc1ncccc1C(=O)N[C@@H]1CCOC[C@H]1Oc1ccc(C#N)cc1 219771279 ONYVNGIRRYIFOU-IAGOWNOFSA-N 352.394 1.961 30 50 FDEA C[C@@H]1CCCC[C@@H]1/N=C(/O)N=C(O)CN1CCO[C@@H]2CCN(C)C[C@H]21 328590956 DOWRVYOCYAIRCE-QKPAOTATSA-N 352.479 1.841 30 50 FDEA Cc1nnc(SCC(=O)NC2CCN(c3ncccc3C#N)CC2)o1 299798916 RXNAUDVCELLCGZ-UHFFFAOYSA-N 358.427 1.522 30 50 FDEA CCc1nccn1CCC(=O)N1CCCN(c2nccnc2C#N)CC1 1772806328 DEEQUWJEOIQICC-UHFFFAOYSA-N 353.430 1.236 30 50 FDEA C=CCN1CC[C@]2(CCC1=O)CN(Cc1ccc(N(C)C)nc1)CCN2C 107402213 ZQVPVIBQTJOLTE-OAQYLSRUSA-N 371.529 1.832 30 50 FDEA O/C(=N/Cc1cn2ccsc2n1)N1CCCC[C@H]1CN1CCOCC1 329784108 VTBXFVKGNDDRID-HNNXBMFYSA-N 363.487 1.997 30 50 FDEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(=O)C[C@@H]2c1cccc(OC)c1OC 16607218 JCMCWRLKMVFZDA-IETSOEAISA-N 373.405 1.960 30 50 FDEA CCC[C@@H]1C(=O)NCCN1C(=O)C1CCN(c2ccc(C#N)cn2)CC1 1875254905 YCEGFJYJNVRLTB-MRXNPFEDSA-N 355.442 1.297 30 50 FDEA N#Cc1ccnc(N2CC[C@@H]3[C@@H](CCC(=O)N3CCc3c[nH]cn3)C2)c1 72478473 IVHWIYWBGRMGHH-DOTOQJQBSA-N 350.426 1.736 30 50 FDEA Cc1ccc(C#N)c(NCC[C@@H]2CN(c3cnn(C)c(=O)c3)CCO2)n1 77454477 ATKBVPMWDLTIGK-MRXNPFEDSA-N 354.414 1.063 30 50 FDEA O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1/N=C/c1cc([N+](=O)[O-])ccc1O 239203479 SKYKGDXCMYRMOX-XMDOAZLISA-N 353.334 1.687 30 50 FDEA CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC)[C@@H]1C#Cc1ccccc1 4477009 MOXCOLXPODXBCR-HVSHLEFESA-N 372.417 1.737 30 50 FDEA CCn1cnc2c(c1=O)CCN(C(=O)c1cc(C#N)cc(N(C)C)c1)C2 295008337 VICUMOAOFBEYJK-UHFFFAOYSA-N 351.410 1.399 30 50 FDEA CCOC(=O)CO/N=C(/C(=O)N1[C@H]2CCCC[C@@H]2C[C@H]1C)c1cc[nH]n1 170610307 NUGZKKCNCJXWNI-XTRMXJCDSA-N 362.430 1.873 30 50 FDEA N#Cc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 14908509 DXXJCPYIFGKXDF-UHFFFAOYSA-N 371.418 1.831 30 50 FDEA Cc1nc(-c2cn([C@@H]3CCCN(C(=O)c4ccc(C#N)cc4)C3)nn2)no1 169777882 UQSAFMRGZLSAGT-OAHLLOKOSA-N 363.381 1.986 30 50 FDEA CC#CCN(CC(=O)NC)C(=O)c1cccc(-n2ccnc2SC)c1 1857532562 JUWKLEOPRHAVKD-UHFFFAOYSA-N 356.451 1.806 30 50 FDEA CN(C)C[C@H]1[C@H]2CN(S(=O)(=O)c3cccc(C#N)c3)C[C@]23CC[C@H]1O3 1857714950 UMYHVQALMYNAIM-BSDSXHPESA-N 361.467 1.288 30 50 FDEA CN1C[C@H]2COC[C@@H]1CN(C(=O)CC1=C(c3ccccc3)CCC1=O)C2 1704314468 RMYFPVMCFXRMLK-WBVHZDCISA-N 354.450 1.982 30 50 FDEA Cn1cnn(C/C(O)=N/C[C@H]2CCc3nc(C(F)(F)F)cn3C2)c1=O 328621585 HWCQPCLOFZDZRN-SECBINFHSA-N 358.324 1.016 30 50 FDEA C=CCN1C[C@@H]2CN(C(=O)Cc3csc(C(C)=O)c3)C[C@]2(C(=O)O)C1 96141102 VWIYQLJBIBJBLP-RDTXWAMCSA-N 362.451 1.524 30 50 FDEA Cc1[nH]c(=O)c(C#N)cc1C(=O)N1CCC[C@]2(CCC(=O)N(C3CC3)C2)C1 91636309 DGIJUPYIOQQUMJ-FQEVSTJZSA-N 368.437 1.562 30 50 FDEA C[C@]12CC(=O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@@]2(O)[C@@H](O)CO 256461435 UMAIDVARGWSZLM-OVVZZONRSA-N 360.450 1.558 30 50 FDEA O=C1Oc2ccccc2C(=O)/C1=C\NC[C@@H](c1ccco1)N1CCOCC1 828327323 OQWHPGKHTFABOU-STTHAQSSSA-N 368.389 1.928 30 50 FDEA Cc1cc(C)n(CCN2C(=O)N[C@@H](Cc3ccccc3)C2=O)c(=O)c1C#N 11692341 HNCIAELITIOXJM-KRWDZBQOSA-N 364.405 1.500 30 50 FDEA N#Cc1ccc(N2CCN(c3ccc(Br)c(CO)n3)CC2)cn1 2325796438 QFLJBBFFZUQEDF-UHFFFAOYSA-N 374.242 1.930 30 50 FDEA CS(=O)(=O)c1sccc1CSc1nc(=O)n2ncc(C#N)c2[nH]1 2325863835 YHKQNVAELZOMJV-UHFFFAOYSA-N 367.437 1.047 30 50 FDEA O=C(C1CCCCC1)N1CC[C@H](/N=C(/O)N2CCO[C@]3(CCOC3)C2)C1 329874965 GEPMCGZOQYSWPU-QFBILLFUSA-N 365.474 1.573 30 50 FDEA N#Cc1ccc(O[C@H]2COCC[C@@H]2NC(=O)CCCn2cncn2)cc1 1565528065 FLZCSEOXLNJWHL-IRXDYDNUSA-N 355.398 1.283 30 50 FDEA COc1cc(C#N)ccc1S(=O)(=O)NC(=O)C(F)(F)C1CCOCC1 791878290 LHJGQZDRSJNYDJ-UHFFFAOYSA-N 374.365 1.434 30 50 FDEA C[C@@H]1CN2C[C@H](NS(=O)(=O)c3ccc(C#N)cc3Cl)C[C@H]2CO1 1857733337 GEXCTUQZZFOUQP-RTXFEEFZSA-N 355.847 1.352 30 50 FDEA C[C@@H]1C[C@H]1C(=O)N1CCC[C@@H]2CN(c3cnc(C#N)c(C#N)n3)CC[C@H]21 1875407913 KBEMVFYUXFYDJW-VMUDFCTBSA-N 350.426 1.693 30 50 FDEA Cc1cc(C)n(CC(=O)Nc2ccc(N3CCOCC3)cc2)c(=O)c1C#N 9295499 URIJIFKUBBJEKT-UHFFFAOYSA-N 366.421 1.812 30 50 FDEA C[C@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@@]2(C)[C@]1(O)C(=O)CO 253537620 WNYLPFCKNQAAMB-PMUAPKSGSA-N 374.477 1.804 30 50 FDEA CN(C[C@@H]1CCCN(C)[C@H]1c1cnn(C)c1)C(=O)c1cc(C#N)cn1C 328641849 YCPZTNKJGMGNHG-MAUKXSAKSA-N 354.458 1.785 30 50 FDEA C=CCOc1cccc(C(=O)N2CCc3nc(C)n(C)c(=O)c3CC2)c1 65530145 NYKFQWVUDWBCDU-UHFFFAOYSA-N 353.422 1.895 30 50 FDEA O=S1(=O)CCC[C@H](C/N=C(/O)Nc2ncn(C3CCCCC3)n2)C1 329226970 AVJRQAHRBGBYIN-GFCCVEGCSA-N 355.464 1.934 30 50 FDEA C=CCN1CCN(C(=O)c2nnn3cc(-c4ccccc4)[nH]c(=O)c23)CC1 169769020 RLOVTCYDZFOQAK-UHFFFAOYSA-N 364.409 1.028 30 50 FDEA CCOc1ccc(N(CCC#N)C(=O)CN2CC(=O)N(C)[C@@H]3C[C@@H]32)cc1 2325784506 OMMKAZMPPJLLKT-SJORKVTESA-N 356.426 1.247 30 50 FDEA C#CCN1C(=O)[C@@](O)(CC(=O)c2ccc3c(c2)OCCO3)c2ccccc21 793364 TXTYEXPCVRJNQY-OAQYLSRUSA-N 363.369 1.898 30 50 FDEA O=C(OCc1ccc([N+](=O)[O-])cc1)ON1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O 100012602 JQPBWZAECBQIKQ-XCCSTKFXSA-N 358.306 1.970 30 50 FDEA C=CCn1c(-c2ccc(F)cc2)cn2cc(C(=O)NCCOC)nc2c1=O 72438746 XXPGAFYMMHJCSC-UHFFFAOYSA-N 370.384 1.864 30 50 FDEA C[C@@H]1Oc2ccccc2C=C1/C=N/N1C(=S)N[C@@H]2C[S@@+](=O)(O)C[C@@H]21 334158458 PKGRUBRBOZHTTK-PKJDIPLPSA-P 364.472 1.750 30 50 FDEA N#Cc1ccc(CN2CC[C@@H](NC(=O)c3ccc4nccn4c3)C2=O)cc1 191078925 HYTWNLOSZXVNRD-QGZVFWFLSA-N 359.389 1.737 30 50 FDEA NC(=S)N/N=C(/C[C@H](C(=O)O)C1=CN[C@@H]2C=CC=C[C@@H]12)c1ccccc1 169296705 JOFLZCKBVNDOMI-RIUUJLIGSA-N 368.462 1.913 30 50 FDEA N#C[C@@H](C(=O)[C@H]1Cc2ccncc2C1)c1nc(=N)[nH]c(=Nc2ccccc2)[nH]1 2325715677 VGHXTUJKSHFBRM-BBRMVZONSA-N 371.404 1.436 30 50 FDEA Cc1nn(CC(=O)N2CCC(C(=O)N3CCC[C@H](C)C3)CC2)c(N)c1C#N 332262887 FGHOAXAPBRVUIA-ZDUSSCGKSA-N 372.473 1.143 30 50 FDEA CCO[C@H]1C[C@@](O)(CNS(=O)(=O)c2ccc(F)c(C#N)c2)C1(C)C 188484312 ZKUXZPCRYKOMOH-GOEBONIOSA-N 356.419 1.542 30 50 FDEA COCCN(C)CCN1C[C@@H](/N=C(/O)COc2cccc(F)c2)CC1=O 328591892 NVDWOWRCVORSOI-HNNXBMFYSA-N 367.421 1.340 30 50 FDEA O=C(OCc1ccc([N+](=O)[O-])cc1)ON1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O 100012597 JQPBWZAECBQIKQ-VWUVDNNOSA-N 358.306 1.970 30 50 FDEA NC(=S)N1N=C(c2ccccc2)/C(=N\Nc2ccc([N+](=O)[O-])cc2)C1=O 100512770 DXEKLTPCHMAESO-XMHGGMMESA-N 368.378 1.853 30 50 FDEA COCCN(C)c1nc(C)nc2c1CCN(c1ncccc1C#N)CC2 72427362 VVTQIQBCAVQZQA-UHFFFAOYSA-N 352.442 1.740 30 50 FDEA C=C(C)Cn1c(=O)c2c(nc3n(Cc4ccco4)c(C)cn23)n(C)c1=O 13817211 NRCXWJKAQNPEAX-UHFFFAOYSA-N 353.382 1.675 30 50 FDEA Cc1nc(CN/C(O)=N/C[C@@H]2CCc3nc(C(F)(F)F)cn3C2)no1 328642896 YQAJUNSKHARVEH-VIFPVBQESA-N 358.324 1.860 30 50 FDEA CC1CCN(CC(=O)N(C)CC(C)(C)CNc2nccnc2C#N)CC1 1875312734 RZBZQBPGTALLTG-UHFFFAOYSA-N 358.490 1.977 30 50 FDEA CN(C/C(O)=N/C1CCOCC1)C[C@@H]1CCCN(C)[C@H]1c1cnn(C)c1 328653953 XCLZSQGIDRYSMW-HNAYVOBHSA-N 363.506 1.870 30 50 FDEA C(=NNc1cc(N2CCOCC2)nc(N2CCOCC2)n1)c1cccs1 245380068 QFHPSYCMPWFUCB-UHFFFAOYSA-N 374.470 1.657 30 50 FDEA O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1ccc(CN2CCOCC2)o1 245226816 MREMLKNSZWUHNB-VAOWDYPFSA-N 355.394 1.253 30 50 FDEA N#Cc1ccc(N2CCOC3(CCN(C(=O)c4cscn4)CC3)C2)nc1 952977677 KTBRGKKIGYTOCJ-UHFFFAOYSA-N 369.450 1.921 30 50 FDEA Cn1c(O)nnc1[C@@H]1[C@@H](C2CC2)CCN1c1nc2c(cc1C#N)CCOC2 1875399594 DPKQLOKTJDGEOB-ZBFHGGJFSA-N 366.425 1.838 30 50 FDEA CCN1C(=O)[C@]2(C(C(C)=O)=C(C)OC(N)=C2C(=O)OC)c2ccccc21 4851920 REMGAHUJZFBXCY-IBGZPJMESA-N 356.378 1.527 30 50 FDEA C[C@H]1CN(c2ccccc2C#N)C(=O)CN1Cc1cc(=O)n2ccccc2n1 426372520 VITGLKMCOIJSDQ-HNNXBMFYSA-N 373.416 1.803 30 50 FDEA C=CCN1C[C@@H]2CN(C(=O)NCc3ccc(OC)cc3)C[C@]2(C(=O)O)C1 91872209 XZIFOWNZPOHIBO-DNVCBOLYSA-N 359.426 1.409 30 50 FDEA CCN1C(=O)C[C@@H](CNC(=O)c2cc(C#N)cn2C)[C@@H]1c1cccnc1 886034087 MBABCGWCHIABMK-YJBOKZPZSA-N 351.410 1.631 30 50 FDEA CC(C)(C)n1ncnc1C/N=C(/O)N[C@H]1CCCN(c2nccnc2O)C1 328730249 WIRSOQCUAWMVPD-LBPRGKRZSA-N 374.449 1.201 30 50 FDEA Cc1cc(=NC2CCN(C3CCS(=O)(=O)CC3)CC2)[nH]c(C)c1C#N 2356139771 XDJNUFFWHFTSKP-UHFFFAOYSA-N 362.499 1.446 30 50 FDEA C=CCn1nnc(NC(=O)c2cccc(I)c2)n1 10010704 HMUJRVYKFUWDFL-UHFFFAOYSA-N 355.139 1.716 30 50 FDEA C[C@@H](C1CCN(Cc2ccc(C#CCO)cc2)CC1)N1CCN(C)CC1 215804596 BUIBHWKSHPQFQT-IBGZPJMESA-N 355.526 1.878 30 50 FDEA O=S1(=O)CCC[C@H](C/N=C(/O)N2CCC[C@H](N3CCCC3)CC2)C1 329713787 RZZPSSOVZUWZLN-CVEARBPZSA-N 357.520 1.676 30 50 FDEA C[C@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@]2(C)[C@]1(O)C(=O)CO 253537619 WNYLPFCKNQAAMB-FXBMLMTLSA-N 374.477 1.804 30 50 FDEA N#Cc1ccc(N2CCCN(C[C@H](O)COC3CCOCC3)CC2)cc1 370346608 JPUDQOKCEXNGGL-IBGZPJMESA-N 359.470 1.627 30 50 FDEA CC[C@H](NC(=O)C(=O)NCc1ccc(OC)c(C#N)c1)c1nccs1 1875258368 SPQXYYBTOFKBDF-ZDUSSCGKSA-N 358.423 1.907 30 50 FDEA CC(C)n1cc(C[C@@H]2NC(=O)N(CCc3cccc(C#N)c3)C2=O)nn1 1875360895 LOORBSBDUPTVPP-INIZCTEOSA-N 352.398 1.436 30 50 FDEA N#C[C@H](c1ccccc1)N1CCN(CCn2nc3ccccn3c2=O)CC1 225437950 JJERUFPPTFFNDH-GOSISDBHSA-N 362.437 1.378 30 50 FDEA Cn1cc([C@@H]2CN(/C(O)=N/C[C@@H]3COc4ccccc4O3)CCO2)cn1 329939725 TZYITNMUSWPRBL-PBHICJAKSA-N 358.398 1.547 30 50 FDEA C[C@@H]1C(=O)N2CCC[C@H]2CN1S(=O)(=O)c1ccc(C#N)cc1Cl 1772708734 BPBFOIFSYFGLDV-PWSUYJOCSA-N 353.831 1.595 30 50 FDEA C=CCN1C(=O)/C(=C\c2ccc(OC)c(OC)c2OC)C(=O)NC1=S 13775636 ZWUVSDJNYIQQIM-LUAWRHEFSA-N 362.407 1.525 30 50 FDEA C#CCCC1(CCC(=O)NCC(=O)N2CCN(c3ccccc3)CC2)N=N1 952880101 BZKOIBAHVZCBDH-UHFFFAOYSA-N 367.453 1.807 30 50 FDEA C=C(CN1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1)C(=O)O 2325852066 RFIVBWCRTUWRLB-UHFFFAOYSA-N 352.456 1.757 30 50 FDEA COc1ccc(CCN(C)C(=O)CO/N=C/c2ccnc(O)n2)cc1OC 2325871306 HFVNZDIDEVVWTO-RGVLZGJSSA-N 374.397 1.251 30 50 FDEA CN(Cc1ccon1)c1ncnc2c1CCN(C(=O)C1(C#N)CC1)CC2 72475936 APDWEQYQHRERIS-UHFFFAOYSA-N 352.398 1.332 30 50 FDEA Cn1c(CN2CCOCC2)nnc1[C@@H]1CCCN(c2cccc(C#N)n2)C1 72411847 XUVDHKREPVHFHW-OAHLLOKOSA-N 367.457 1.298 30 50 FDEA COc1cccc2c1OC[C@@H](CNC(=O)c1cc(C#N)c(O)nc1C)C2 95353814 IMYBQCNXPSAKPA-GFCCVEGCSA-N 353.378 1.957 30 50 FDEA CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O 1873104 XQPVVBMUTQVELT-LRDDRELGSA-N 362.382 1.935 30 50 FDEA in-vitro Cc1noc([C@]2(C(F)(F)F)CCN(S(=O)(=O)CC3(C#N)CC3)C2)n1 952894259 MPIDBQZYTGDCOO-LBPRGKRZSA-N 364.349 1.517 30 50 FDEA N#Cc1nnc(N2C[C@H](NC(=O)c3ccco3)C3(CCOCC3)C2)s1 1875407700 GDOBMWAMTDDUBH-LBPRGKRZSA-N 359.411 1.418 30 50 FDEA Cc1nc2nc(=NC(=O)c3ccc(C#N)nc3)[nH]n2c(O)c1CC(C)C 2100539461 JPPOQBHWPPIRAS-UHFFFAOYSA-N 351.370 1.278 30 50 FDEA COCCN1CC[C@@]2(CCC1=O)CN(c1ccc(C#N)cn1)CCN2C 91876931 LZRYHVVICLWYPR-IBGZPJMESA-N 357.458 1.103 30 50 FDEA C=C(C)CNC(=O)C[C@H]1C(=O)NCCN1Cc1ccc(F)cc1Cl 15066536 FQUJXJDBYMXSHA-HNNXBMFYSA-N 353.825 1.862 30 50 FDEA C[C@@H]1O[C@H](C)Cc2c(C(=O)N3CCN(c4ncccc4C#N)CC3)n[nH]c21 1857532567 LPMZUWJAZVKWNM-OLZOCXBDSA-N 366.425 1.661 30 50 FDEA N#Cc1ccc(N2CCN(S(=O)(=O)[C@H]3CCOC3)CC2)c(Cl)c1 332464290 QMWRQSUXNLQSNJ-ZDUSSCGKSA-N 355.847 1.452 30 50 FDEA N#Cc1c[nH]ccc1=NCC12CCC(NC(=O)c3cocn3)(CC1)CO2 1875405144 VHJVFOXEKYEPQM-UHFFFAOYSA-N 353.382 1.287 30 50 FDEA CCOC1(OCC)N=C(N)[C@]2(C#N)[C@H](c3ccc(OC)c(OC)c3)[C@@]12C#N 230058147 KNEKXRYDDQMOLY-RYQLBKOJSA-N 370.409 1.919 30 50 FDEA C=CCNC(=O)N[C@H]1CC(C)(C)Cc2nc(N3CCC(O)CC3)ncc21 12835360 GSBWLIOWRCOKPB-INIZCTEOSA-N 359.474 1.936 30 50 FDEA N#Cc1cc(F)cc(C2(C(=O)N3C[C@@H]4COCC[C@]4(C(N)=O)C3)CC2)c1 952851149 VVOLPDQYUVBTSJ-KUHUBIRLSA-N 357.385 1.079 30 50 FDEA C#CCCC1(CCNC(=O)[C@@H]2C[S@](=O)[C@@H]3c4ccccc4C(=O)N23)N=N1 1875382157 SSEZWDHQLSHLHA-CHLCXMBXSA-N 370.434 1.354 30 50 FDEA C=CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1Cl 13426449 IOOXONGNOGUFRI-UHFFFAOYSA-N 359.817 1.733 30 50 FDEA CC1(C)CC(=O)C=C(C(=O)N2CC[C@@H](c3ccc4c(c3)OCO4)[C@H](O)C2)O1 65395988 JYNXEDDHKBKLJO-LSDHHAIUSA-N 373.405 1.744 30 50 FDEA N#Cc1cnc(NC(=O)c2ccc(CN3CCC[C@@H](C(N)=O)C3)cc2)s1 65530229 GXLZDHWFEPEBSL-CQSZACIVSA-N 369.450 1.964 30 50 FDEA CS(=O)(=O)C1(C/N=C(/O)N[C@@H]2CCO[C@@]3(CCOC3)C2)CCCC1 329366704 HABAQCQHXFYYPA-HIFRSBDPSA-N 360.476 1.186 30 50 FDEA N#CCc1ccc(S(=O)(=O)N2CC[C@](O)(c3nc(C4CC4)no3)C2)cc1 328610747 JBPWWWHOPOPQTB-QGZVFWFLSA-N 374.422 1.295 30 50 FDEA N#CC1(C(=O)N2CC[C@@H]3[C@@H](CCC(=O)N3CCc3ccccn3)C2)CC1 72447149 BIFBKMZEMLTEQQ-DOTOQJQBSA-N 352.438 1.767 30 50 FDEA CNC(=O)[C@@H]1C[C@@H](Nc2ccnc(OC)c2C#N)CN1Cc1ccccn1 96132005 AFBPRVVZWSERIS-PBHICJAKSA-N 366.425 1.158 30 50 FDEA CC(C)[C@H]1CN(Cc2cccc(C#N)c2)C[C@@H]1NS(=O)(=O)N(C)C 1565507514 GGTHPPIPCFOCNO-SJORKVTESA-N 350.488 1.411 30 50 FDEA CS[C@@H](CO)[C@@H](C)Nc1ccc(C#N)cc1S(=O)(=O)NC(C)C 170602007 FTSBEJQRCLINTH-RISCZKNCSA-N 357.501 1.769 30 50 FDEA N#Cc1cnc(N2CCC(Oc3ccc(F)cc3)(C(=O)O)CC2)nc1N 72432117 JYEFPBOHHSYRKN-UHFFFAOYSA-N 357.345 1.572 30 50 FDEA C=CCN(C)Cc1cc(OC)ccc1OC[C@H](O)CN1CCC(O)CC1 95499047 AGNQKOXPIKPXTB-GOSISDBHSA-N 364.486 1.509 30 50 FDEA COCC(=O)N1CCC[C@H](C(=O)N2CCC(C#N)(c3ccccc3)CC2)C1 95355231 SIJNGXBDFDOAEJ-KRWDZBQOSA-N 369.465 1.955 30 50 FDEA OCC#Cc1csc(CN2CC[C@H](O)[C@](CO)(Cc3ccccc3)C2)c1 1529112010 FRYQKDIZVDQLBR-LEWJYISDSA-N 371.502 1.880 30 50 FDEA CC(C)(O)C#Cc1ccc(C(=O)N2CCN(c3ncccn3)CC2)cc1 5481339 HQBJHVMMBVSKNV-UHFFFAOYSA-N 350.422 1.561 30 50 FDEA C=CCc1cc(C(=O)N2CC[C@@]34OCCCN3C(=O)C[C@@H]24)ccc1OC 1857731435 ISKZKVMJSQBEQU-XLIONFOSSA-N 356.422 1.987 30 50 FDEA C=CCC[C@H](NC(=O)[C@@H](C)NS(=O)(=O)c1ccc(Cl)cc1)C(=O)O 262826567 FLIWUQQLYWGXRA-MFKMUULPSA-N 374.846 1.542 30 50 FDEA Cn1cc(C(=O)NCC2CCN(c3ncc(C#N)cc3Cl)CC2)cn1 265159923 VQCYRDIBIZNXLA-UHFFFAOYSA-N 358.833 1.987 30 50 FDEA Cc1noc([C@@]2(C(F)(F)F)CCN(S(=O)(=O)CC3(C#N)CC3)C2)n1 952894257 MPIDBQZYTGDCOO-GFCCVEGCSA-N 364.349 1.517 30 50 FDEA C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]3CC[C@](O)(C(=O)CO)[C@]3(C)C[C@H]3O[C@@]312 257373175 WQMGIEOKPKMWEY-IGYUPZEHSA-N 358.434 1.718 30 50 FDEA CNC(=O)[C@]12CCOC[C@H]1CN(c1cccc(-n3cccn3)c1C#N)C2 952851014 RPVFPFDYRUDKAD-KUHUBIRLSA-N 351.410 1.333 30 50 FDEA CO[C@@H](CNC(=O)C1CCN(c2ccc(C#N)cn2)CC1)[C@H]1CCOC1 1875267962 VVFMGMVIFPZAJA-IRXDYDNUSA-N 358.442 1.337 30 50 FDEA C=CCN1C(=O)/C(=C/NC[C@@]2(C)C[C@@H](O)CC(C)(C)C2)C(=O)NC1=S 100332757 GNMAUULCZHCYGS-FVWBIZIGSA-N 365.499 1.467 30 50 FDEA CN(C[C@@H]1CCCN(C)[C@H]1c1cnn(C)c1)/C(O)=N/CCn1cccn1 328625960 LFOGJQDMBPTMHZ-DOTOQJQBSA-N 359.478 1.546 30 50 FDEA C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@H](NCC(C)C)C2 14747293 VULFPWASXPLPBQ-INIZCTEOSA-N 359.518 1.560 30 50 FDEA C#CCCC1(CCC(=O)N2CCc3nc[nH]c3[C@H]2c2ccnn2C)N=N1 2325886292 DVORZQGDNMYWQT-QGZVFWFLSA-N 351.414 1.973 30 50 FDEA COc1ccc(OC)c(S(=O)(=O)N/N=C\c2ccc(O)c(O)c2)c1 32575626 MLHNQYHYXHFOBV-SXGWCWSVSA-N 352.368 1.427 30 50 FDEA COc1ccc(C2CC(=O)C(=CNCCCN3CCOCC3)C(=O)C2)cc1 100593796 OKFORBSOSASCRM-UHFFFAOYSA-N 372.465 1.907 30 50 FDEA Cc1cc(N2CC[C@H](N(C)Cc3cc(O)nc(N)n3)C2)c(C#N)c(C)n1 328624827 CQIKQILSEXCLQO-AWEZNQCLSA-N 353.430 1.359 30 50 FDEA C=CCC[C@H](NC(=O)CCc1ccc(S(=O)(=O)NC)cc1)C(=O)O 262820065 DXJQIUIZCAQDIX-AWEZNQCLSA-N 354.428 1.063 30 50 FDEA CC(=O)[C@@H]1C[C@H](C(=O)NS(=O)(=O)c2cccc(F)c2C#N)C1(C)C 160006610 HJROGUZSTXWHMT-NWDGAFQWSA-N 352.387 1.754 30 50 FDEA N#Cc1cc2n(n1)CCCN(C(=O)NCC1(N3CCOCC3)CCCC1)C2 426734178 XCEWXSGAQZXCPI-UHFFFAOYSA-N 372.473 1.315 30 50 FDEA COCCCN1CCC[C@]2(CCN(C(=O)c3ccc(C#N)nc3)C2)C1=O 92046157 POXAVRVIDIONDO-LJQANCHMSA-N 356.426 1.444 30 50 FDEA CSc1nc(O)c(C(=O)N[C@H]2CC[C@@H](C(=O)N3CCCC3)C2)cc1C#N 333010794 BDMIUHWZMGEYPZ-YPMHNXCESA-N 374.466 1.902 30 50 FDEA C=C(C)Cn1c(N2CCc3ccccc3C2)nc2c1c(=O)[nH]c(=O)n2C 1265647 ZLIQQYIUSSYKHJ-UHFFFAOYSA-N 351.410 1.562 30 50 FDEA Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)ON1C(=O)c2ccccc2C1=O 2841766 DGTFSLPUYKCZEJ-UHFFFAOYSA-N 362.319 1.820 30 50 FDEA C=CCOC(=O)C1=C(C)OC(N)=C(C(=O)OC)[C@]12C(=O)Nc1ccccc12 2090285 LTWQYCUAVMWEAP-LJQANCHMSA-N 370.361 1.253 30 50 FDEA biogenic CC/N=C(/O)N1CCC(N(CCOc2ccc(F)cc2)CC(=O)O)CC1 328602333 BDNQWWFTEBQCGX-UHFFFAOYSA-N 367.421 1.989 30 50 FDEA N#Cc1ccc(OC2CN(C(=O)[C@H]3CCCN3C3CCOCC3)C2)cc1 130509954 JBMFGFJLDRHGGM-LJQANCHMSA-N 355.438 1.791 30 50 FDEA CNC(=O)[C@@H]1CN(c2c(Br)cc(Cl)cc2C#N)CCO1 225653230 APSODNYCDZWKNO-NSHDSACASA-N 358.623 1.925 30 50 FDEA Cc1nc(CN2C[C@@H](F)C[C@H]2C/N=C(/O)Nc2ccn(C)n2)cs1 328627637 GJRAVZSGTCYWHI-AAEUAGOBSA-N 352.439 2.124 30 50 FDEA N#Cc1cc2c(nc1O)CCN(C(=O)C1(Cc3cnn[nH]3)CCCC1)C2 1875405861 QEYDHUJTMVRURE-UHFFFAOYSA-N 352.398 1.465 30 50 FDEA C#CCCC1(CCNC(=O)[C@H]2CC(C(=O)O)=NN2c2ccccc2)N=N1 2325900964 PBMCEODVEDZNCX-OAHLLOKOSA-N 353.382 1.788 30 50 FDEA N#Cc1ccc(O[C@@H]2COCC[C@H]2NC(=O)C2(C#N)CCOCC2)cc1 217994063 QNDKUAGXDRAYNB-IAGOWNOFSA-N 355.394 1.531 30 50 FDEA N#Cc1cc(F)c(S(=O)(=O)N[C@H]2CCC(=O)NC23CCC3)c(F)c1 283146285 JNCJLPFODJDKKG-LBPRGKRZSA-N 355.366 1.316 30 50 FDEA CC(=O)N/C(=N\OCc1ccccc1Cl)c1nonc1NC(C)=O 18062066 GBEVKYPGEPYKPW-UHFFFAOYSA-N 351.750 1.696 30 50 FDEA COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CCC2)[C@@H]1c1cccc(F)c1 10339270 SZUKVHFEJQZMHT-HNNXBMFYSA-N 370.380 1.789 30 50 FDEA C[C@@H]1O[C@H](C)C[C@@H]1CNC(=O)N1CCN(c2nccnc2C#N)C[C@@H]1C 331852019 HWKDHELUHCDKIY-LJISPDSOSA-N 358.446 1.382 30 50 FDEA C=CCOc1cccc(NC(=O)NCCS(=O)(=O)N2CCCC2)c1 97815222 FLAFLKIPDBARFJ-UHFFFAOYSA-N 353.444 1.799 30 50 FDEA N#Cc1ccccc1C(=O)NCc1cc2n(n1)CCN(C(=O)C1CCC1)C2 299761343 VJZXTIGBSCEMPR-UHFFFAOYSA-N 363.421 1.827 30 50 FDEA CC1(C)CN(C(=O)C2CC2)CCN1S(=O)(=O)c1ccc(C#N)s1 408407355 WZRJMLCLGPOIRV-UHFFFAOYSA-N 353.469 1.641 30 50 FDEA C=C(C)Cn1c(N/N=C/c2ccccc2O)nc2c1c(=O)n(C)c(=O)n2C 6262252 VCWLSNGOCIKZEP-DJKKODMXSA-N 368.397 1.161 30 50 FDEA C#CCn1c(=O)c(CN[C@H]2CN3CCC2CC3)cc2ccc(OC)cc21 23362219 MPNZGQCCEUKJRA-IBGZPJMESA-N 351.450 1.827 30 50 FDEA C#CCCS(=O)(=O)N1CCC2(CC1)C[C@@H]2N(C)Cc1nccs1 367959159 WIYQSSITIYCWFO-AWEZNQCLSA-N 353.513 1.783 30 50 FDEA Cn1ccnc1[C@@H](O)[C@@H]1CCCN(c2cc(N)c([N+](=O)[O-])c(C#N)c2)C1 286267810 QJZJFUOJQJQKQB-BZNIZROVSA-N 356.386 1.732 30 50 FDEA N#Cc1cc2n(n1)CCN(C(=O)NCCN1CCCc3ccccc31)C2 426622887 FBYCTSRQFPZPMC-UHFFFAOYSA-N 350.426 1.733 30 50 FDEA C=CCN1CC[C@@]2(CCC1=O)CN(Cc1nncn1C(C)C)CCN2C 91656820 ISGBXFJJPPHZPC-IBGZPJMESA-N 360.506 1.544 30 50 FDEA N#Cc1ccccc1S(=O)(=O)Nc1cccc(C(=O)N2CCOCC2)c1 1057132 OIJKUVZVXIDEMP-UHFFFAOYSA-N 371.418 1.831 30 50 FDEA N#Cc1cc2c(=O)n(CCc3nc(Cc4ccccc4)no3)ccc2[nH]c1=O 67541900 GUNDGDNVQFXIJP-UHFFFAOYSA-N 373.372 1.778 30 50 FDEA N#Cc1cccnc1N1CCc2c(nc(-c3ccc(C(N)=O)cc3)[nH]c2=O)C1 71756783 SNNCUJROETWTFE-UHFFFAOYSA-N 372.388 1.365 30 50 FDEA N#Cc1ccc(C(=O)N[C@@H]2CCOC[C@H]2Oc2ccc(CO)cc2)cn1 219749410 IQPPSEPMVVWFGU-QZTJIDSGSA-N 353.378 1.412 30 50 FDEA CC(C)[C@](C)(C#N)NC(=O)CN1CCN(C(=O)c2ccc(O)cc2)CC1 177179776 QNSICRORKNOYQU-IBGZPJMESA-N 358.442 1.204 30 50 FDEA N#Cc1c(CN2C[C@H](F)C[C@H]2C(=O)N2CCOCC2)cn2ccccc12 299742685 IJAIRMBYIMPKIG-QAPCUYQASA-N 356.401 1.582 30 50 FDEA CC(C)C(=O)N1CCn2nc(CNC(=O)c3ccc(C#N)cc3)cc2C1 299782443 PTQOJRGIQDZQCJ-UHFFFAOYSA-N 351.410 1.683 30 50 FDEA COc1nc(N/N=C/c2cccc([N+](=O)[O-])c2)nc(N2CCOCC2)n1 13549313 MYMHBIFPXBYBME-MHWRWJLKSA-N 359.346 1.071 30 50 FDEA CN(C)Cc1cc(O[C@H]2CCN(C(=O)c3ccc(C#N)n3C)C2)ccn1 886095044 KRFRCKLGZVFPMT-KRWDZBQOSA-N 353.426 1.647 30 50 FDEA C=CCN1C[C@@H](C(=O)N2CCN(c3ncnc4ccccc34)CC2)CC1=O 820474876 SUPPAJXNJAQHEE-HNNXBMFYSA-N 365.437 1.313 30 50 FDEA CC(C)(O)C#Cc1cccc(C(=O)NC[C@H](O)CN2CCCCCC2)c1 1506406647 FXWOWIZEKIQAJV-IBGZPJMESA-N 358.482 1.776 30 50 FDEA N#Cc1cccc(CN2C[C@@H]3OC(=O)N(CCCN4CCOCC4)[C@@H]3C2)c1 247641651 HXUJYLUXELAOKD-MOPGFXCFSA-N 370.453 1.286 30 50 FDEA Cc1cc(N)n(-c2cc(N3CC[C@H](Oc4cnccc4C#N)C3)ncn2)n1 1875391446 TYLUNXPEPUTVJM-AWEZNQCLSA-N 362.397 1.477 30 50 FDEA C#CCCC1(CCC(=O)NCc2cccc([C@]3(C)NC(=O)NC3=O)c2)N=N1 2325886894 NBBGBQHDCXPVCR-SFHVURJKSA-N 367.409 1.713 30 50 FDEA COCc1nc2n(n1)CCC[C@@H]2/N=C(/O)Nc1ccc(C(F)(F)F)nn1 329967649 WHUUMZVBXMFZNI-QMMMGPOBSA-N 371.323 2.094 30 50 FDEA CC(C)N1CCO[C@H](CC(=O)N2CCN(c3ccccc3C#N)C(=O)C2)C1 82083881 SBFPSTKXPGAQGI-QGZVFWFLSA-N 370.453 1.233 30 50 FDEA O=C(N[C@@H]1CCN(Cc2ccc(C#CCO)s2)C[C@H]1O)c1ccccc1 243956966 CEXOCUOCCVCPMY-RTBURBONSA-N 370.474 1.457 30 50 FDEA C=CCN(Cc1ccccc1OC)S(=O)(=O)N1CCC(C(=O)O)CC1 1506415063 UJLOLWLHXSADGY-UHFFFAOYSA-N 368.455 1.725 30 50 FDEA C=CCSc1nnc(NC(=O)[C@@H]2CCCN(S(C)(=O)=O)C2)s1 25898262 NLNFPOFSWZDCJL-SECBINFHSA-N 362.502 1.426 30 50 FDEA C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]34O[C@H]4C[C@]2(C)[C@]1(O)C(=O)CO 118916939 GBDXNHBVYAMODG-WLRWYVBLSA-N 372.461 1.964 30 50 FDEA Cc1nc(S(=O)(=O)NC2(C#N)CCCCC2)c(Br)n1C 241784827 RXBXLYKAAUWLCR-UHFFFAOYSA-N 361.265 1.996 30 50 FDEA Cc1cc(C[C@@H]2CN(C(=O)c3ccc(C#CC(C)(C)O)o3)C[C@@H]2O)n[nH]1 1704301064 IJGPWFCRYVMHHK-CJNGLKHVSA-N 357.410 1.109 30 50 FDEA CN(C)[C@@H]1[C@@H](NS(=O)(=O)c2ccc(C#N)cc2Cl)[C@H]2CCO[C@H]21 222543449 DEZFFTHUPZRTIA-AQNFWKISSA-N 355.847 1.207 30 50 FDEA Cc1[nH]c(CN2CCCN(S(=O)(=O)N3CCCCC3)CC2)cc1C#N 670456141 YNCJKCINVMTQFR-UHFFFAOYSA-N 365.503 1.433 30 50 FDEA COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(C#N)cc2)cc1 16623991 JFMQILGEVQVCDK-UHFFFAOYSA-N 359.407 1.826 30 50 FDEA N#Cc1ccc(S(=O)(=O)NCC2(C(=O)O)CCOCC2)c(Cl)c1 321866953 NVOIFTWMBXQFLG-UHFFFAOYSA-N 358.803 1.371 30 50 FDEA Cc1noc([C@@H]2CC(=O)N(C3CN(c4ccc(Cl)c(C#N)n4)C3)C2)n1 864308306 UIVALBOWJGBMNM-SNVBAGLBSA-N 358.789 1.503 30 50 FDEA C[C@@H]1CCc2cc(C#N)c(N3CCC(N=c4[nH][nH]c(=N)[nH]4)CC3)nc2C1 1875334913 KBNBNIUEOMQCDA-LLVKDONJSA-N 352.446 1.112 30 50 FDEA O=[N+]([O-])c1cc(/C=N/NS(=O)(=O)c2ccccc2)c(O)c([N+](=O)[O-])c1 2898202 LOXOHLVVQORSOQ-RIYZIHGNSA-N 366.311 1.521 30 50 FDEA CCOC(=O)[C@H]1CCCCN1S(=O)(=O)Cc1ccc(F)cc1C#N 253419587 PZSFUDIEUARDQK-OAHLLOKOSA-N 354.403 1.945 30 50 FDEA CN(C[C@@H]1CN(c2cccc(F)c2C#N)CCO1)c1nccn(C)c1=O 328648027 UGXGGBSHPXDBRF-CYBMUJFWSA-N 357.389 1.133 30 50 FDEA Cn1cc(CNC[C@@H]2CCCN(c3nccn4cnnc34)C2)cc1C#N 373610240 JYTJIZMHLZKHFQ-AWEZNQCLSA-N 350.430 1.341 30 50 FDEA C[C@@H]1C[C@H](S(=O)(=O)N(CCN(C)C)Cc2cccc(C#N)c2)CCO1 295449439 PKJAHCHNDUCRDO-CRAIPNDOSA-N 365.499 1.819 30 50 FDEA N#Cc1ccccc1N1CCN(Cc2noc([C@H]3CCCO3)n2)CC1=O 91460248 WKRHCPWCSPTNEK-OAHLLOKOSA-N 353.382 1.642 30 50 FDEA N#Cc1ccc(S(=O)(=O)N2CSC[C@H]2C(=O)N2CCCC2)s1 408402596 IVGVRMWZGKIFJJ-NSHDSACASA-N 357.482 1.306 30 50 FDEA N#Cc1c[nH]c(C(=O)N[C@H]2CCC[C@H]3CN(C(=O)C4CCOCC4)C[C@@H]23)c1 1857670048 MYODXHKDSGUCBB-BBWFWOEESA-N 370.453 1.670 30 50 FDEA CC1(C)C[C@]2(CO1)CN([C@@H]1CCN(c3ccc(C#N)cc3)C1=O)CCO2 2325772001 KRDAPIQCBGYLMT-YLJYHZDGSA-N 355.438 1.933 30 50 FDEA N#Cc1ccccc1CN1C[C@H]2[C@@H](C1)OC(=O)N2CCCN1CCOCC1 67967863 MZFYTDBGBJKASY-RBUKOAKNSA-N 370.453 1.286 30 50 FDEA Cn1ccnc(N2CCC[C@H](/N=C(/O)c3ccn4ccnc4c3)C2)c1=O 328646902 SWMWZJIAASLJQC-AWEZNQCLSA-N 352.398 1.402 30 50 FDEA C[C@@H]1C[C@H](CNC(=O)N2CCN(c3nccnc3C#N)C[C@H]2C)[C@@H](C)O1 331852016 HWKDHELUHCDKIY-KBUPBQIOSA-N 358.446 1.382 30 50 FDEA CS(=O)(=O)O[C@H]1C[C@@]23C=C[C@@]2(CCCC3)C[C@H]1OS(C)(=O)=O 247527446 NNNYTJVRSCYGLA-LVEBTZEWSA-N 350.458 1.586 30 50 FDEA CC(C)(O)C#Cc1ccc(C(=O)N2CCC[C@@H](CS(C)(=O)=O)C2)o1 1506405928 OSTGSVVXRLQFPQ-CYBMUJFWSA-N 353.440 1.299 30 50 FDEA COc1ccc(C(=O)N2CCCN(C(=O)c3cc(C#N)cn3C)CC2)cn1 1704303870 CQVKWFDFYARTND-UHFFFAOYSA-N 367.409 1.289 30 50 FDEA C=CCC(O)(CC=C)CNC(=O)[C@@H]1CCC(=O)N(CCc2ccccn2)C1 11934640 VMHYFFIXKBXOID-QGZVFWFLSA-N 371.481 1.862 30 50 FDEA C[C@@H](C#N)NC(=O)c1sccc1S(=O)(=O)N1CCCC[C@H]1CCO 864096883 QTVGDCXZKPOFNA-RYUDHWBXSA-N 371.484 1.316 30 50 FDEA CO[C@H](CNC(=O)C1CCN(c2ccc(C#N)cn2)CC1)[C@@H]1CCOC1 1875267961 VVFMGMVIFPZAJA-IAGOWNOFSA-N 358.442 1.337 30 50 FDEA C=CCCC[C@H]1NC(=O)[C@@H](Cc2cncc(Br)c2)NC1=O 2325776899 MMLHTQZXUDZJAO-CHWSQXEVSA-N 352.232 1.726 30 50 FDEA C=CCn1cc(CNCCNS(=O)(=O)c2ccc(OC)cc2)c(C)n1 55226989 OKABKHRIRAKOEK-UHFFFAOYSA-N 364.471 1.454 30 50 FDEA COCc1nc(C/N=C(/O)N2CCS(=O)(=O)[C@@H]3CCCC[C@H]32)cs1 329604384 LSFFVTKIUSEWRQ-CHWSQXEVSA-N 373.500 1.745 30 50 FDEA Cc1noc(C)c1CO[C@H]1CCOC[C@H]1NC(=O)C1(C#N)CCOCC1 222534390 JNTQJZWRAJIPSS-CVEARBPZSA-N 363.414 1.402 30 50 FDEA CS(=O)(=O)C[C@H]1CCCCN1C(=O)NCc1ccc(C#N)c(F)c1 455541027 MMSCKDPCKIPRDK-CQSZACIVSA-N 353.419 1.806 30 50 FDEA COCC(=O)N1CCC[C@H](C(=O)N2CCN(c3ccc(C#N)cc3)CC2)C1 95361625 VWJNDGXVLVMFEZ-KRWDZBQOSA-N 370.453 1.092 30 50 FDEA C=CCNC(=O)N1CCC[C@@H](CNC(=O)COc2ccccc2OC)C1 12057600 DDQYAZNGBWKOIW-HNNXBMFYSA-N 361.442 1.798 30 50 FDEA CCC[C@H]1[C@H](c2ccc(OC)cc2)C(C#N)(C#N)[C@@]2(C#N)C[C@@]1(O)NC2=O 169616640 YLKIZWGGFIUOGY-YTXYEVPYSA-N 364.405 1.961 30 50 FDEA N#Cc1ccc(S(=O)(=O)NC(=O)[C@@H]2C[C@H]3CC[C@H]2O3)c(C(F)(F)F)c1 225387841 WRKMDOZRDXNHNC-CKYFFXLPSA-N 374.340 1.949 30 50 FDEA O=C1[C@@H](/N=C(/O)c2csc(-c3cnccn3)n2)CCN1C1CCOCC1 329985352 DEAYUEBJTXIAER-LBPRGKRZSA-N 373.438 1.685 30 50 FDEA C=CCN1C[C@@]2(C(=O)O)CN(c3nnc(-c4ccccc4)s3)C[C@H]2C1=O 77504017 HCMZIZFLOOMOJR-SCLBCKFNSA-N 370.434 1.741 30 50 FDEA Cc1csc([C@H]2COCCN2S(=O)(=O)c2ccc(C#N)nc2)n1 189152740 DTKRNQWPRIZGPG-CYBMUJFWSA-N 350.425 1.480 30 50 FDEA C=CCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2cc(F)ccc2OC)C1 13580528 VYDRGGARSLMFHR-GFCCVEGCSA-N 356.419 1.537 30 50 FDEA C[C@H]1CN(c2cc(C#N)ncc2Cl)CCN1c1ccc2nncn2n1 2325789343 KTWRMAAFEMRMLU-NSHDSACASA-N 354.805 1.759 30 50 FDEA CCN(C1CCN(/C(O)=N/Cc2cccc(OC)n2)CC1)S(C)(=O)=O 330678655 WWMQEEDZVNUSKL-UHFFFAOYSA-N 370.475 1.250 30 50 FDEA CO[C@@H]1CCC[C@@H]1[C@@H]1COCCN1/C(O)=N/C[C@H]1CCCN(C(C)=O)C1 328986053 GXEHUIBXUNINGH-ZJPYXAASSA-N 367.490 1.675 30 50 FDEA COc1ccnc(C(=O)N[C@H]2CCOC[C@@H]2Oc2ccc(C#N)cc2)c1 1565513411 GENDMGLVGAABSY-WMZOPIPTSA-N 353.378 1.928 30 50 FDEA CN1[C@@H](C(=O)Nc2ccc(C#N)cc2)C[C@H](c2ccco2)NS1(=O)=O 36056730 UGBBSDCTSZJQCE-ZIAGYGMSSA-N 360.395 1.370 30 50 FDEA N#Cc1ccc(F)c(CS(=O)(=O)N2CC(=O)N[C@@H]3CCCC[C@@H]32)c1 164453678 LNLVOJJSKKPDRS-CABCVRRESA-N 351.403 1.270 30 50 FDEA C#CCCC1(CCC(=O)NCC(=O)N[C@H](C(=O)O)c2ccccc2)N=N1 2325900901 NBIKKXWJSOLATB-INIZCTEOSA-N 356.382 1.400 30 50 FDEA CN1[C@H]2CC[C@@H]1c1c(nc(N)c(C#N)c1-c1cccc(OCC(N)=O)c1)C2 67871584 DTUNTTKJODKIOU-BLLLJJGKSA-N 363.421 1.758 30 50 FDEA Cc1[nH]c(CN2CC[C@@H]3[C@@H](CCC(=O)N3CCc3c[nH]cn3)C2)cc1C#N 72418067 KPDUVBABYGSVKW-HNAYVOBHSA-N 366.469 1.974 30 50 FDEA C=CCN1CC[C@@]2(CCC1=O)CN(Cc1nc(C3CC3)no1)CCN2C 92062461 BXZUBFYCNQDFAR-IBGZPJMESA-N 359.474 1.632 30 50 FDEA N#Cc1cc(S(=O)(=O)NCCNc2cnccn2)ccc1C(F)(F)F 409585616 PSFPWBSLDGMLAJ-UHFFFAOYSA-N 371.344 1.757 30 50 FDEA O=S(=O)(N=C1NCN(Cc2cccnc2)CN1)c1ccc(Cl)cc1 19959283 YKTBDHAUKCLPQT-UHFFFAOYSA-N 365.846 1.390 30 50 FDEA Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccccc1F)C1=C(CCCC1=O)N2 4840415 HNFZNTDUOWBUTL-AWEZNQCLSA-N 355.369 1.788 30 50 FDEA C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@]1(O)CC[C@]2(O)C(=O)CO 4896204 NBOPGWCQYLBUPH-FHBGEGHHSA-N 362.466 1.926 30 50 FDEA in-vitro Cc1cc(N2C[C@@H](C(F)(F)F)[C@H](S(=O)(=O)N(C)C)C2)c(C#N)cn1 424095389 NLVVVFNGTJDWAG-DGCLKSJQSA-N 362.377 1.520 30 50 FDEA N#Cc1ccccc1S(=O)(=O)N[C@@H]1COCC[C@H]1OCc1ccccn1 218468563 BZUABAPYFMTESM-IAGOWNOFSA-N 373.434 1.606 30 50 FDEA CN(CCO)Cc1nnc(C2CCN(Cc3ccccc3C#N)CC2)n1C 77489432 YVKMPHBPDOSECS-UHFFFAOYSA-N 368.485 1.490 30 50 FDEA N#Cc1ccc(N2CCN(C(=O)c3cc(-c4ccccn4)n[nH]3)CC2)nc1 97323974 WCQKPJGNXYYGTG-UHFFFAOYSA-N 359.393 1.701 30 50 FDEA N#Cc1cc2c(nc1N1CCCN(C(=O)[C@H]3CCC(=O)N3)CC1)CCCC2 1772810955 RGNKNTGRCPZGSQ-QGZVFWFLSA-N 367.453 1.149 30 50 FDEA CC(=O)N1C[C@H](NC(=O)c2ccc(C#N)c(C)n2)CC[C@@H]1C(F)(F)F 886036554 PTACFVUYCQEHBH-TZMCWYRMSA-N 354.332 1.933 30 50 FDEA C#Cc1ccc(C(=O)NCCCCCNC(=O)c2ccc([N+](=O)[O-])o2)nc1 2325872107 IIDOVELCXXAOTH-UHFFFAOYSA-N 370.365 1.894 30 50 FDEA C#CCCC1(CCC(=O)N2CCN([C@H]3CCc4nccn4C3)CC2)N=N1 2325900303 SZAINCGJMBQVDV-INIZCTEOSA-N 354.458 1.698 30 50 FDEA COC[C@H]1[C@H](NS(=O)(=O)c2ccc(C#N)cc2Cl)[C@H]2CCO[C@H]21 1074590732 VFSMMVJCXUCNLD-BAESOJJISA-N 356.831 1.540 30 50 FDEA O/C(=N/CCn1cccn1)NC[C@H]1CCc2nc(C(F)(F)F)cn2C1 328638373 WHUXMZMCINHNGP-LLVKDONJSA-N 356.352 1.865 30 50 FDEA CN(C)c1ccc(S(=O)(=O)Nc2nc3n(c2C#N)CCS3)cn1 329633572 WRYYEYMYKQPKIS-UHFFFAOYSA-N 350.429 1.122 30 50 FDEA COc1ccc(/C=N/n2cnnc2)cc1CN1C(=O)c2ccccc2C1=O 2237296 USJRMCPMRKHVLQ-LSFURLLWSA-N 361.361 1.965 30 50 FDEA COc1nccc(N2C[C@@H]3CC[C@H](C2)C(=O)N3Cc2ccccn2)c1C#N 216565709 WGHTWQSZHGSNIN-ZBFHGGJFSA-N 363.421 1.984 30 50 FDEA CC(C)(C)OC(=O)N1C[C@@H](NC(=O)c2nc[nH]c3nccc2-3)[C@H](C#N)C1 832158772 ODYYZACWXWMRDN-ZYHUDNBSSA-N 356.386 1.398 30 50 FDEA COCCNC(=O)[C@@H]1CCCN(C2CCN(c3cc(C#N)ccn3)CC2)C1 71763589 PLLQKWDDGPCCHM-QGZVFWFLSA-N 371.485 1.397 30 50 FDEA N#Cc1ccccc1N1CCN(CC(=O)N2CCOC[C@H]2C2CC2)CC1 372317184 VXJGVFRSNSJNQC-IBGZPJMESA-N 354.454 1.318 30 50 FDEA COCCC[C@]1(CO)CCCN(S(=O)(=O)c2cccc(C#N)c2)C1 91643327 ASKFDSPSEJCPAK-QGZVFWFLSA-N 352.456 1.748 30 50 FDEA Cn1cnc2c(c1=O)CCN(/C(O)=N/Cc1ccn(C3CCCC3)n1)C2 330045195 GGWONUILEFJRQZ-UHFFFAOYSA-N 356.430 1.564 30 50 FDEA C=C(C)CN1CCC(/N=C(/O)N2CCOC[C@@H]2[C@@H]2CCC[C@@H]2O)CC1 329124401 LVUGFJQRNYNBFJ-KSZLIROESA-N 351.491 1.803 30 50 FDEA Cc1cc(N2CCN(C(=O)c3ccc(C#CC(C)(C)O)o3)CC2)nc(N)n1 299795476 LJDDXZUKMLDNMH-UHFFFAOYSA-N 369.425 1.045 30 50 FDEA Cn1cc(CN(C(=O)C2CCN(c3ccc(C#N)cn3)CC2)C2CC2)nn1 1875274488 CKWVTSRQQKTCIB-UHFFFAOYSA-N 365.441 1.489 30 50 FDEA CC(C)C[C@@H]1CN(C)C(=NCCOc2ccc(S(C)(=O)=O)cc2)N1 1875328593 AHVPVTAFXAYZJI-CQSZACIVSA-N 353.488 1.775 30 50 FDEA C=CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCc1ccccc1 13784917 VAVKPCRWXREDDU-UHFFFAOYSA-N 353.426 1.664 30 50 FDEA C=CCc1c(C)nc(N)nc1N1CCN(CCc2ccccc2)C(=O)C1 95364433 PDPPMRMTHBTMBY-UHFFFAOYSA-N 351.454 1.987 30 50 FDEA C#CCCC1(CCNC(=O)[C@H](Cc2ccc3c(c2)OCO3)NC(C)=O)N=N1 2325893585 GSYNMMITNPYCNM-HNNXBMFYSA-N 370.409 1.544 30 50 FDEA C=C(C)Cn1c(CN(C)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C 808417 SJTVOXDEKRNXOU-UHFFFAOYSA-N 367.453 1.642 30 50 FDEA CN(CCO)Cc1nnc(C2CCN(Cc3ccc(C#N)cc3)CC2)n1C 77523784 TWWDTDVMXLZVSM-UHFFFAOYSA-N 368.485 1.490 30 50 FDEA N#Cc1ccc(C(F)(F)F)nc1N1CCC(N2CCCS2(=O)=O)CC1 334116188 HJVFULNHUWAFDJ-UHFFFAOYSA-N 374.388 1.976 30 50 FDEA OCC#Cc1ccc(CN2C[C@H]3COCC[C@@]3(O)[C@@H]3COCC[C@@H]32)s1 299795387 LZSBMNCNRSPKLL-VLQPXKRTSA-N 363.479 1.080 30 50 FDEA Cc1cc(=N[C@@H]2CN(C(=O)C3CC3)C[C@H]2c2cn(C)cn2)c(C#N)c[nH]1 952850083 YFFZLECPZQQMHN-MAUKXSAKSA-N 350.426 1.234 30 50 FDEA C=CCCC(=O)N1CC2(CN(C)C[C@H]2c2ccnc(N3CCCC3)n2)C1 1875395915 PIICOPZSDOKXPI-INIZCTEOSA-N 355.486 1.901 30 50 FDEA N#Cc1cnc2c(F)c(F)c(F)cc2c1NC[C@@H](O)CN1CCOCC1 281066882 ZXCYHXWGCXZBND-LLVKDONJSA-N 366.343 1.629 30 50 FDEA Cc1ccc(N2C[C@H](C3CC3)[C@@H](NC(=O)C3(C#N)CCOCC3)C2)nn1 91364996 KANAIARTBBDGRE-CVEARBPZSA-N 355.442 1.436 30 50 FDEA CCCn1c(N/N=C/c2ccccc2Cl)nc2c1c(=O)n(C)c(=O)n2C 4812305 UEQZGJRKWISSJW-VXLYETTFSA-N 374.832 1.943 30 50 FDEA N#Cc1cc(S(=O)(=O)N2CC(=O)N(CC(F)(F)F)C2)ccc1Cl 331101896 GLNHUXKRERYIRE-UHFFFAOYSA-N 367.736 1.564 30 50 FDEA CN1CCN(CC(=O)Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1 230555689 HWRGPVKREFQHDS-UHFFFAOYSA-N 359.279 1.172 30 50 FDEA C[C@@H]1Oc2ccccc2C=C1/C=N/N1C(=S)N[C@@H]2CS(=O)(=O)C[C@H]21 245256072 NHXHRCKGGJREMZ-SYULVRNJSA-N 363.464 1.192 30 50 FDEA COCCN1C(=O)C[C@@H](CNc2cccc(C#N)n2)[C@@H]1c1cnn(C)c1 275365950 WJOQJBWAKUBFOK-SCLBCKFNSA-N 354.414 1.335 30 50 FDEA CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OCC)[C@H]1C#Cc1ccccc1 1410299 MOXCOLXPODXBCR-DBSRCYSRSA-N 372.417 1.737 30 50 FDEA Cn1c(=O)c(C#N)cn(CCNc2ncc(C(F)(F)F)cc2Cl)c1=O 20365899 ABPPDADGZJPTTR-UHFFFAOYSA-N 373.722 1.598 30 50 FDEA C=CCn1c(-c2cc(C)oc2C)cn2cc(C(=O)N(C)CCO)nc2c1=O 72411459 PDSHNUGOJKVIEQ-UHFFFAOYSA-N 370.409 1.623 30 50 FDEA CC(=O)C1=C(O)C(=O)N(CCN2CCNCC2)[C@H]1c1ccc(Cl)cc1 19867896 MATZLYLTGXNBJX-INIZCTEOSA-N 363.845 1.530 30 50 FDEA C[C@@H](C(=O)NS(=O)(=O)CC1(C#N)CC1)n1ccc(C(F)(F)F)n1 1875313660 WCRPVHPVNOIWGO-QMMMGPOBSA-N 350.322 1.213 30 50 FDEA C#CCCC1(CCOC(=O)[C@@H](CC(=O)OC)NC(=O)OC(C)(C)C)N=N1 2325900087 KJXYGCPNOKPTDR-GFCCVEGCSA-N 367.402 1.952 30 50 FDEA N#Cc1ccccc1C(=O)N1CCC2(CCC(=O)N(CCCO)C2)CC1 91575069 BGQDCQSPDNNSAY-UHFFFAOYSA-N 355.438 1.785 30 50 FDEA C=CCN1C[C@@H](C(=O)N2CCC3(CCC(=O)N(C4CC4)C3)CC2)CC1=O 91620889 LXDBEJVXFKADMF-HNNXBMFYSA-N 359.470 1.415 30 50 FDEA N#Cc1ccc(O[C@H]2CCOC[C@@H]2NC(=O)CCN2CCCCO2)cc1 1565527520 KZQVFQBIAQNPAY-ROUUACIJSA-N 359.426 1.628 30 50 FDEA CCC#CCN1CCCn2nc(CCC(=O)N3CCC(O)CC3)cc2C1 82107324 VKGPMZBKJYNABV-UHFFFAOYSA-N 358.486 1.418 30 50 FDEA COCCOC(=O)NC(=O)Nc1ccccc1B1OC(C)(C)C(C)(C)O1 169808872 PHYFKAMXSZJOIH-UHFFFAOYSA-N 364.207 1.890 30 50 FDEA CCOc1cc([C@@H]2C(C(C)=O)=C(C(=O)OC)N=C3N=NNN32)ccc1O 2503043 TVXIEVAUOJMLTH-CQSZACIVSA-N 359.342 1.405 30 50 FDEA O=C1C[C@@H](/N=C(/O)c2cccnc2C2CC2)CN1CCN1CCOCC1 329569022 PRLOVFJGWZJLKR-OAHLLOKOSA-N 358.442 1.197 30 50 FDEA CCOc1ccccc1-c1c(C#N)c(N)nc2c1c(=O)n(C)c(=O)n2C 16650555 LTMMQTURSAGOBE-UHFFFAOYSA-N 351.366 1.152 30 50 FDEA Cn1cc([C@H]2CN(S(=O)(=O)c3ccc(Cl)c(C#N)c3)CCO2)cn1 328609415 DGOLQRFCLBTWTE-OAHLLOKOSA-N 366.830 1.707 30 50 FDEA CN(Cc1nncn1C)C(=O)C1CCN(c2ccc(C#N)cc2F)CC1 377092291 XWDKNFWKZILCQV-UHFFFAOYSA-N 356.405 1.701 30 50 FDEA N#Cc1cnn(-c2ccc(C(=O)O[C@@H]3CCN(C4CC4)C3=O)cc2)c1N 1319074404 YIFVHAUATFOOES-OAHLLOKOSA-N 351.366 1.246 30 50 FDEA CO[C@H]1C[C@@H](CN2CCCC2)N(/C(O)=N/[C@H]2CC(=O)N(C(C)(C)C)C2)C1 329206227 XIPVHIVZFDWXKS-JYJNAYRXSA-N 366.506 1.485 30 50 FDEA Cc1nc[nH]c(=NCC23CC(NC(=O)[C@H]4C[C@@H]4F)(C2)C(C)(C)O3)c1C#N 1875408306 SMFBKHVRDBVPIP-HJJLUNDLSA-N 359.405 1.045 30 50 FDEA CC(C)CCn1c(N/N=C/c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C 3901179 DMTROXZKYPIMCX-YBFXNURJSA-N 354.414 1.915 30 50 FDEA biogenic N#Cc1cc2n(n1)CCCN(Cc1cc3cc4c(cc3[nH]c1=O)OCO4)C2 67514490 UFBXTVVWKUTYLD-UHFFFAOYSA-N 363.377 1.731 30 50 FDEA N#Cc1ccc(C[C@@H](NS(=O)(=O)c2ccc(F)cc2F)C(=O)O)cc1 5944810 GXDWJUSBRBKYOO-CQSZACIVSA-N 366.345 1.811 30 50 FDEA C[C@H](N1CCN(/C(O)=N/C[C@@H]2CCCS(=O)(=O)C2)CC1)C(F)(F)F 329704632 JOCMZRGIBBKVJF-RYUDHWBXSA-N 371.425 1.294 30 50 FDEA CN1C(=C2C(=N)N(NC(=O)c3ccccc3)CC2=O)N(C)c2ccccc21 334157809 ZLBXTGXYEAUNTC-UHFFFAOYSA-N 361.405 1.991 30 50 FDEA CC(C)[C@@](C)(C#N)NC(=O)CN1CCN(C(=O)c2ccc(O)cc2)CC1 177179759 QNSICRORKNOYQU-LJQANCHMSA-N 358.442 1.204 30 50 FDEA COc1ccc(CCn2cnc(=O)c(C#N)c2/C=C/N(C)C)cc1OC 49772148 ZCQYDBPDKNZSSO-CMDGGOBGSA-N 354.410 1.907 30 50 FDEA Cc1nc(O)c(C#N)cc1C(=O)N[C@H]1COCC[C@@H]1Oc1ccccn1 1565514493 QKUHHINHLVJAIG-GJZGRUSLSA-N 354.366 1.329 30 50 FDEA C#CCCC1(CCNC(=O)C[C@@H]2CS(=O)(=O)c3ccccc3O2)N=N1 1875381187 MUGQUYBENGAMHQ-CYBMUJFWSA-N 361.423 1.693 30 50 FDEA N#Cc1cnc(NC2CC(F)(CNC(=O)[C@H]3CC34CCOCC4)C2)cn1 1875359478 FKFLXJIBWVKZLB-HZEYSBKDSA-N 359.405 1.564 30 50 FDEA COCCN1C(=O)N[C@@H]2CN(Cc3cn4ccccc4c3C#N)CC[C@@H]21 299742931 JMUCMCABAKNFNE-AEFFLSMTSA-N 353.426 1.425 30 50 FDEA N#Cc1ccc(S(=O)(=O)N2CSC[C@@H]2C(=O)N2CCCC2)s1 408402585 IVGVRMWZGKIFJJ-LLVKDONJSA-N 357.482 1.306 30 50 FDEA C=C1[C@H]2C[C@@]3([C@@H]1O)[C@H]1C[C@H]4[C@@]5(C)CC[C@H](O)[C@@]4([C@H]1N(CC)C5)[C@@H]3C[C@@H]2O 253369326 AZAZKLKDEOMJBJ-ORLWMYQTSA-N 359.510 1.792 30 50 FDEA biogenic C=CCN(CC1CC1)C(=O)C(=O)NCc1ccnc(N2CCSCC2)c1 2325760221 ZIEKTRBDJCJFAH-UHFFFAOYSA-N 374.510 1.676 30 50 FDEA Cn1cc(N2CCN(c3ccc(C#N)cc3Br)CC2=O)cn1 170590990 JXQCGCHARBYPDS-UHFFFAOYSA-N 360.215 1.907 30 50 FDEA N#Cc1ccc(N2CCC(C(=O)N3CC[C@@]4(CCC(=O)N4)C3)CC2)nc1 1875296747 MYJYKAVJRLKUHJ-IBGZPJMESA-N 353.426 1.051 30 50 FDEA O=C1[C@H](/N=C(/O)c2csc(-c3cnccn3)n2)CCN1C1CCOCC1 329985351 DEAYUEBJTXIAER-GFCCVEGCSA-N 373.438 1.685 30 50 FDEA CN(C)c1ncn(-c2cccc(N=C(O)N3CC[C@H](N4CC=CC4)C3)c2)n1 330011281 ISQKZBJZIBMZDN-KRWDZBQOSA-N 367.457 1.825 30 50 FDEA Cc1c([C@H]2OCC[C@@H]2/N=C(/O)Cn2nc3ccccn3c2=O)cnn1C 330282889 VRZSTTHMDKICPI-XJKSGUPXSA-N 356.386 1.025 30 50 FDEA Cc1noc(CCNC(=O)C2CCN(c3ccc(C#N)cc3F)CC2)n1 285150967 KTXIITSCRJEKEX-UHFFFAOYSA-N 357.389 1.964 30 50 FDEA COCCN1C(=O)N[C@@H]2CN(c3c(C#N)cnc4ccccc34)CC[C@@H]21 299744870 VBPSHPGNNMLGHK-SJORKVTESA-N 351.410 1.725 30 50 FDEA CC(C)(O)C#Cc1cccc(C(=O)N2CCC[C@H](CS(C)(=O)=O)C2)c1 1506397224 SBDYHTODLSFMCR-INIZCTEOSA-N 363.479 1.706 30 50 FDEA N#Cc1c[nH]c(C(=O)N2CCCN(C(=O)CCc3cccnc3)CC2)c1 1772705817 ABWHMKZTPMHLHS-UHFFFAOYSA-N 351.410 1.589 30 50 FDEA Cc1c(C#N)c2ccccc2n1CC(=O)N1CCO[C@@H]2C[C@H](CO)C[C@@H]21 1857709864 VMIUSBIDHFYHPT-MDASCCDHSA-N 353.422 1.820 30 50 FDEA CN(C)C[C@@H]1OCCN(C(=O)c2cccc(C#N)c2)[C@H]1c1cnn(C)c1 1857717775 XUEKXQXLXPZBAD-ROUUACIJSA-N 353.426 1.436 30 50 FDEA C[C@H](CNC(=O)[C@]1(C#N)C[C@H]2CC[C@H]1C2)NC(=O)c1cc2nc[nH]c2cn1 1875353041 IPEXFVGWMXKRJS-UXVJVKIESA-N 366.425 1.522 30 50 FDEA C#CCCC1(CCC(=O)NC2C[C@@H]3CC[C@H](C2)N3S(C)(=O)=O)N=N1 1875368971 UKQYEOUOPPRLSB-AGUYFDCRSA-N 352.460 1.413 30 50 FDEA N#Cc1cncc(N2CC3(CCC[C@@H](CNC(=O)[C@@H]4CC45CC5)O3)C2)n1 1875408591 ZSGAISYOWFEAOD-GJZGRUSLSA-N 353.426 1.392 30 50 FDEA NS(=O)(=O)c1ccc(CCNC=C2C(=O)c3ccccc3C2=O)cc1 100589588 NJZRZZVMXHGRCD-UHFFFAOYSA-N 356.403 1.429 30 50 FDEA CCn1ccnc(N2CCC(N/C(O)=N/Cc3cscn3)CC2)c1=O 330160482 RERQEHYSFKIXJQ-UHFFFAOYSA-N 362.459 1.392 30 50 FDEA CN1CC[C@@H](CNC(=O)c2ccc(-c3cnc4c(C#N)cnn4c3)cc2)C1 534653102 KNGXNGAVURIZGD-AWEZNQCLSA-N 360.421 1.949 30 50 FDEA N#Cc1ccc(N2CCN(C(=O)NC[C@@H](CO)Cc3ccco3)CC2)cc1 670433824 DCJCORJWCCDKSP-KRWDZBQOSA-N 368.437 1.834 30 50 FDEA C=CCN1C(=O)/C(=C\c2cc(OC)c(OC)cc2OC)C(=O)NC1=S 15012437 ITJOFRIYCXHKLV-XFFZJAGNSA-N 362.407 1.525 30 50 FDEA C=CCOC(=O)C1=C(C)OC(N)=C(C(=O)OC)[C@@]12C(=O)Nc1ccccc12 2914418 LTWQYCUAVMWEAP-IBGZPJMESA-N 370.361 1.253 30 50 FDEA biogenic CC(C)CO[C@@H]1CCN(/C(O)=N/[C@@H]2CCO[C@@]3(CCS(=O)(=O)C3)C2)C1 329261585 FVYNKDZWXXPBTH-INMHGKMJSA-N 374.503 1.384 30 50 FDEA COCCNC(=O)[C@@H]1CCCN(C2CCN(c3ncccc3C#N)CC2)C1 71589771 XWGYAFADISBJQD-QGZVFWFLSA-N 371.485 1.397 30 50 FDEA C=CC[C@@]1(C(=O)O)CCCN(C(=O)CCc2c(C)nc3ncnn3c2C)C1 92003625 DPHLJJQBQYTKPR-LJQANCHMSA-N 371.441 1.943 30 50 FDEA C#CCN1C(=O)S/C(=C/c2ccc(OCC(=O)OC)c(OC)c2)C1=O 979993 YAQUQXNLNCMSGZ-NTEUORMPSA-N 361.375 1.917 30 50 FDEA N#C[C@H](C(=O)[C@@H]1Cc2ccncc2C1)c1nc(=N)[nH]c(=Nc2ccccc2)[nH]1 2325715679 VGHXTUJKSHFBRM-CZUORRHYSA-N 371.404 1.436 30 50 FDEA N#Cc1cccnc1N1CCN(S(=O)(=O)NCc2ccccc2)CC1 71764511 SHEFMZKQZZSFIF-UHFFFAOYSA-N 357.439 1.110 30 50 FDEA CN(C[C@@H]1CCCN(C)[C@H]1c1ccnn1C)C(=O)c1ccnc(C#N)c1 284594118 MHFOGDGNVCWTTL-MAUKXSAKSA-N 352.442 1.842 30 50 FDEA COC(=O)c1ccc(/C=N/NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 17074710 STXMEMFKHDIEQY-MHWRWJLKSA-N 363.351 1.694 30 50 FDEA N#Cc1cccc(CS(=O)(=O)NC(=O)[C@@H]2OCCc3ccccc32)c1 160676778 HOXGMNKRRPELRL-QGZVFWFLSA-N 356.403 1.818 30 50 FDEA C=CCc1cc(CN2C[C@H](O)[C@@H](N3CCN(C)CC3)C2)ccc1OCC 55370581 HLMHXCWNVXRSSY-PMACEKPBSA-N 359.514 1.606 30 50 FDEA CC1(C)SC[C@@H](C(=O)NC2CCN(c3ncccc3C#N)CC2)NC1=O 299761496 SPRPWFZYDTUGNX-AWEZNQCLSA-N 373.482 1.048 30 50 FDEA CCCN1C[C@]2(C(=O)O)CN(C(=O)c3cc(F)cc(C#N)c3)C[C@@H]2C1=O 215041306 DCEIRITWTOHYRO-KDOFPFPSSA-N 359.357 1.093 30 50 FDEA C=CCn1c(C)cn2c3c(=O)n(CCN4CCCCC4)c(=O)n(C)c3nc12 5076497 BBHWDRLUZBRCLM-UHFFFAOYSA-N 370.457 1.130 30 50 FDEA C=CCN1C(=O)/C(=C\c2c(OC)cc(OC)cc2OC)C(=O)NC1=S 15659328 APWBYSWFASZLAA-XFXZXTDPSA-N 362.407 1.525 30 50 FDEA N=C(N/N=C/c1ccc2c(c1)OCO2)N/N=C/c1ccc2c(c1)OCO2 1695661 ASJXDSRAVCLDAQ-OKXCLTPOSA-N 353.338 1.626 30 50 FDEA CN1[C@H]2CC[C@H]1CC(OC(=O)[C@H](COS(C)(=O)=O)c1ccccc1)C2 101375506 IGOPDZPHONVGMQ-YQQAZPJKSA-N 367.467 1.915 30 50 FDEA in-vitro CC(=O)N1C[C@@H]2CC[C@H](C1)CN2S(=O)(=O)c1ccc(C#N)cc1Cl 247955401 SJIHAMGVZMVHFP-KGLIPLIRSA-N 367.858 1.843 30 50 FDEA C=C1[C@H]2C[C@@]3([C@@H]1O)[C@H]1C[C@H]4[C@@]5(C)CC[C@H](O)[C@@]4([C@H]1N(CC)C5)[C@@H]3C[C@H]2O 253369328 AZAZKLKDEOMJBJ-VEYMPQPOSA-N 359.510 1.792 30 50 FDEA biogenic CNC(=O)[C@H]1CCN(C(=O)N2CC=C(B3OC(C)(C)C(C)(C)O3)CC2)C1 1875366720 BRVPKAUAMAKOJC-ZDUSSCGKSA-N 363.267 1.438 30 50 FDEA CNC(=O)C1(NS(=O)(=O)c2ccc(C#N)c(Cl)c2)CCCCC1 2325708496 PVAMESORTQPYQX-UHFFFAOYSA-N 355.847 1.939 30 50 FDEA Cc1csc(N=C(O)N(C[C@H]2CCCO2)[C@@H]2CCS(=O)(=O)C2)n1 329381957 NYZMEPOIMJYNIU-VXGBXAGGSA-N 359.473 1.665 30 50 FDEA N#Cc1cccnc1N1CCC(N2CCC[C@@H](C(=O)NC3CC3)C2)CC1 71771392 LKOOTZDUPSKQHV-MRXNPFEDSA-N 353.470 1.913 30 50 FDEA C[C@H](C1CCN(Cc2ccc(C#CCO)cc2)CC1)N1CCN(C)CC1 215804638 BUIBHWKSHPQFQT-LJQANCHMSA-N 355.526 1.878 30 50 FDEA C=CCn1c(SC[C@@H]2CCCS(=O)(=O)C2)nnc1C1CCNCC1 426667106 PYSZGUBIVAYRJY-ZDUSSCGKSA-N 370.544 1.848 30 50 FDEA C=CCN1CC2(CCC1=O)CCN(C(=O)[C@H]1CCCCn3nnnc31)CC2 92077359 FJLHXYNCRSYDPY-HNNXBMFYSA-N 372.473 1.358 30 50 FDEA O=C(OCc1ccc([N+](=O)[O-])cc1)ON1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 100046510 JQPBWZAECBQIKQ-IMIFBBOLSA-N 358.306 1.970 30 50 FDEA in-vitro C#CCOc1ccc(/C=C2/SC(=S)N(CC(=O)O)C2=O)cc1OC 2192984 SELHISDZGKHGLM-MDWZMJQESA-N 363.416 1.993 30 50 FDEA CN1CCC[C@@H](c2nc(-c3cc(C#N)cn3C)n(-c3ccnn3C)n2)C1 1772804362 NIAMOOGJQKCUJQ-CQSZACIVSA-N 350.430 1.687 30 50 FDEA COc1cc(N/C(S)=N\CCN2CCOCC2)cc(OC)c1OC 13521071 CAVFCLCCPSIQDX-UHFFFAOYSA-N 355.460 1.742 30 50 FDEA CN[C@H](CC(C)(C)C)C(=O)NS(=O)(=O)Cc1ccc(C#N)cc1F 2325777827 IIKGABGMPWSSTQ-CQSZACIVSA-N 355.435 1.668 30 50 FDEA N#Cc1cnc(SCC(=O)N2CCN(c3ccccc3)CC2)nc1N 6701730 FUMFYQJLDKOLME-UHFFFAOYSA-N 354.439 1.371 30 50 FDEA C=CCn1c(=O)c2c(nc3n2CC(C(C)(C)C)=NN3C(C)C)n(C)c1=O 10335646 XNMIMINMXZBMSU-UHFFFAOYSA-N 358.446 1.713 30 50 FDEA Cc1nn(C)c(C)c1[C@H]1[C@H](CNCc2cc(C#N)n(C)c2C)CC(=O)N1C 328621563 HUTLTJFMSSCSCK-OXJNMPFZSA-N 368.485 1.865 30 50 FDEA N#Cc1ccc(-c2n[nH]cc2CN[C@@H]2CCc3nc(C(=O)O)cn3C2)cc1 2325849668 XDYOJXAZQOISDI-OAHLLOKOSA-N 362.393 1.948 30 50 FDEA N#Cc1cccc(S(=O)(=O)N[C@H]2CCOC[C@@H]2OCc2ccccn2)c1 1565526181 AAPXGUHNLZXSLX-ROUUACIJSA-N 373.434 1.606 30 50 FDEA CCn1c(N/N=C/C=C/c2ccc([N+](=O)[O-])o2)nc2c1c(=O)[nH]c(=O)n2C 6198403 OSGITOHICFLVJH-RFEFPKJKSA-N 373.329 1.056 30 50 FDEA CS(=O)(=O)C1(C/N=C(/O)N[C@@H]2CCO[C@]3(CCOC3)C2)CCCC1 329366709 HABAQCQHXFYYPA-UKRRQHHQSA-N 360.476 1.186 30 50 FDEA CN1CCC[C@]2(C(=O)O)CCN(C(=O)c3ccc(C#CC(C)(C)O)o3)C[C@@H]12 1704341244 RTIJCEGQOGGBAX-UZLBHIALSA-N 374.437 1.413 30 50 FDEA CCC[C@@H]1[C@@H](c2ccc(OC)cc2)C(C#N)(C#N)[C@@]2(C#N)C[C@@]1(N)NC2=O 169364263 JQQIKQWMRUJFLZ-QQTQMKHKSA-N 363.421 1.927 30 50 FDEA CO[C@@H](CNC(=O)C1CCN(c2ccc(C#N)cn2)CC1)[C@@H]1CCOC1 1875267963 VVFMGMVIFPZAJA-SJORKVTESA-N 358.442 1.337 30 50 FDEA C#CCCC1(CCC(=O)N2C[C@H](C)[C@@H](N3CCCN(C(C)=O)CC3)C2)N=N1 2325892492 OXQFHMTVQSGLBV-WMZOPIPTSA-N 373.501 1.743 30 50 FDEA C#CCCS(=O)(=O)N1CCC2(CC1)C[C@H]2N(C)Cc1nccs1 367959160 WIYQSSITIYCWFO-CQSZACIVSA-N 353.513 1.783 30 50 FDEA CS[C@@H](CO)[C@H](C)Nc1ccc(C#N)cc1S(=O)(=O)NC(C)C 170602006 FTSBEJQRCLINTH-FZMZJTMJSA-N 357.501 1.769 30 50 FDEA CN(Cc1cc(O)nc(N)n1)[C@H]1CCN(/C(O)=N/CC2(C3CC3)CCC2)C1 328621441 ALZZLXPDWXQLKB-HNNXBMFYSA-N 374.489 1.765 30 50 FDEA O=C1Nc2ccccc2/C1=C1/Nc2ccccc2/C1=N\OCC[C@H](O)CO 35052138 RKUMZEVCWKZXFV-BJVUTSRTSA-N 365.389 1.940 30 50 FDEA in-vitro CC1(C)OB(c2cccc(S(=O)(=O)N3CCSCC3)c2)OC1(C)C 196236378 ZLQWSRKDPDXSKJ-UHFFFAOYSA-N 369.317 1.723 30 50 FDEA Cc1ncc2c(c1C#N)CCN(C(=O)c1cc(N3CCOCC3)no1)C2 1772810394 LYSKFIQSUFHKLT-UHFFFAOYSA-N 353.382 1.285 30 50 FDEA CC(=O)N1C[C@H](NC(=O)c2ccc(C#N)c(C)n2)CC[C@H]1C(F)(F)F 886036553 PTACFVUYCQEHBH-OCCSQVGLSA-N 354.332 1.933 30 50 FDEA Nc1nonc1/C(=N/O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1 100294897 XXKPIHVGHOWMKM-SSZFMOIBSA-N 367.753 1.171 30 50 FDEA N#Cc1ccccc1OCC(=O)N[C@H]1CCCN(c2cccnc2)C1=O 183110316 STSDBFBCSGNVMP-INIZCTEOSA-N 350.378 1.644 30 50 FDEA CCn1ncc(C(=O)N[C@H](C)CC2CN(c3ccnc(C#N)n3)C2)c1C 1875332315 OSIXBXMLKMRTFL-GFCCVEGCSA-N 353.430 1.518 30 50 FDEA N#CC1(C(=O)N2CC[C@H](NC(=O)c3n[nH]c4c3CCCC4)[C@@H](F)C2)CC1 2325867370 UDMUYRGONBHYHD-JSGCOSHPSA-N 359.405 1.261 30 50 FDEA COCCC(=O)N1C[C@H](N=c2[nH]c3c(cc2C#N)c(C)nn3C)C[C@H]1C 1875338991 SFLBWTLXKAUMIJ-BXUZGUMPSA-N 356.430 1.008 30 50 FDEA C=CCN1CC[C@]2(CCC1=O)CN(Cc1cc(C3CC3)n[nH]1)CCN2C 107700075 PHZFAIHQCHOKSM-HXUWFJFHSA-N 357.502 1.972 30 50 FDEA C=C(C)[C@@H]1OCC[C@@H]1CNC(=O)N[C@H]1CS(=O)(=O)c2ccccc21 281604869 RUVPZLYIFRKSKE-INWMFGNUSA-N 350.440 1.795 30 50 FDEA COCCN(C(=O)C1CCN(c2ccc(C#N)cn2)CC1)C1CCOCC1 1875269836 SRTBEUOCTRWIHN-UHFFFAOYSA-N 372.469 1.824 30 50 FDEA Cc1ncc(CC(=O)N2CC3(CCC[C@@H]3Nc3cncc(C#N)n3)C2)o1 1875406560 HMDSYWKKHHUSKC-HNNXBMFYSA-N 352.398 1.680 30 50 FDEA CC1(C)C[C@@]2(CO1)CN([C@@H]1CCN(c3ccc(C#N)cc3)C1=O)CCO2 2325772000 KRDAPIQCBGYLMT-XLIONFOSSA-N 355.438 1.933 30 50 FDEA Cn1ccnc(N2CCC[C@H](/N=C(/O)c3cnc4ccccn34)C2)c1=O 328622364 BFGUELGONTZSPQ-ZDUSSCGKSA-N 352.398 1.402 30 50 FDEA C#C[C@H](NS(=O)(=O)c1ccc(-n2cc(C)cn2)c(F)c1)[C@H]1CCOC1 170616408 KSCFQSRNDRLTLI-BBRMVZONSA-N 363.414 1.636 30 50 FDEA Cn1cnnc1COC(=O)CSc1nc(O)cc(C(F)(F)F)c1C#N 771875990 XGVMAVIYXYHIME-UHFFFAOYSA-N 373.316 1.642 30 50 FDEA CCS(=O)(=O)NC1CCN(/C(O)=N/CC[C@@H]2CCO[C@H](C)C2)CC1 329610108 BXNCQOVCSDMBDQ-ZIAGYGMSSA-N 361.508 1.509 30 50 FDEA C[C@@H]1CC(C)(C)[C@H](C/N=C(/O)c2cnnn2C)[C@@H]1/N=C(/O)c1cnnn1C 329854845 WVWXVMLKNRGNRP-JTNHKYCSSA-N 374.449 1.304 30 50 FDEA C#CCCC1(CCNC(=O)c2ccc(C[C@@H]3CC(=O)NC3=O)cc2)N=N1 2325887444 SAUVMOLBXLEMKW-OAHLLOKOSA-N 352.394 1.587 30 50 FDEA CC(C)(O)C#Cc1ccc(CN2CCC(NS(C)(=O)=O)CC2)cc1 65499326 ZSQZGJDZDQECDV-UHFFFAOYSA-N 350.484 1.323 30 50 FDEA CN1CCN(Cc2ccccc2C#N)C[C@]12CCC(=O)N(CC(=O)O)CC2 230150779 UKUDWLHDWYFKLN-HXUWFJFHSA-N 370.453 1.142 30 50 FDEA C=CCN1CC[C@]2(CCC1=O)CN(C(=O)c1ccn(CC)n1)CCN2C 91562903 JCHABHWKSPVBNV-LJQANCHMSA-N 359.474 1.228 30 50 FDEA Cc1c(C#N)c2ccccc2n1CC(=O)N1C[C@H](O)[C@@H](N2CCCCC2)C1 252504506 VJPWZGVNXKTYFX-PMACEKPBSA-N 366.465 1.879 30 50 FDEA Cc1cccc(NC(=O)C(=O)N2CCO[C@@H](c3nccs3)C2)c1C#N 170653709 BYZBIUKSKVXGHB-CQSZACIVSA-N 356.407 1.862 30 50 FDEA C=CCn1c(=O)c2c(nc3n2CCCN3c2cccc(C)c2)n(C)c1=O 12374015 WMGXHFYTUGXKLS-UHFFFAOYSA-N 351.410 1.933 30 50 FDEA C=C(C)COc1cccc(C(=O)N(CCO)[C@]2(C)CCS(=O)(=O)C2)c1 55576375 KOFAYDUCFXOIFU-GOSISDBHSA-N 367.467 1.653 30 50 FDEA N#Cc1ccccc1S(=O)(=O)N1CCCC[C@H]1CCN1CCOCC1 77452888 CNRZIRPKMZPOJX-KRWDZBQOSA-N 363.483 1.824 30 50 FDEA C=CCn1c(-c2cc(C)oc2C)cn2cc(C(=O)N3CC(O)C3)nc2c1=O 72479471 IOSZJDWFPMLYTH-UHFFFAOYSA-N 368.393 1.376 30 50 FDEA CCOP(=O)(OCC)C(=NOC(=O)c1cccc([N+](=O)[O-])c1)C(N)=O 263632287 BHOKZWKKQYRHFG-UHFFFAOYSA-N 373.258 1.817 30 50 FDEA N#Cc1ccccc1CN1CCC[C@]2(CO)CCN(C(=O)CCO)C[C@@H]12 1704355988 VGHGYQRXUZULPF-UYAOXDASSA-N 357.454 1.116 30 50 FDEA COCc1nc(C/N=C(/O)N2CCS(=O)(=O)[C@@H]3CCCC[C@@H]32)cs1 329604385 LSFFVTKIUSEWRQ-QWHCGFSZSA-N 373.500 1.745 30 50 FDEA COc1ccccc1N1CCN(S(=O)(=O)c2cccc(C#N)c2)CC1=O 426690573 LDBSQWDIBXZZGU-UHFFFAOYSA-N 371.418 1.604 30 50 FDEA Cc1ccc(C#N)c(N2CCC(c3nnc(Cn4cncn4)n3C)CC2)n1 91973979 DNQHFPSRPZARSL-UHFFFAOYSA-N 363.429 1.414 30 50 FDEA COCc1nc(O)cc([C@H]2C[C@@H](NS(=O)(=O)c3ccccc3C#N)C2)n1 253534861 LWPSPNALTHEYFG-BETUJISGSA-N 374.422 1.425 30 50 FDEA O=S1(=O)CC[C@H](NC(=S)N/N=C/c2ccc(Cl)c(Cl)c2)C1 5051556 HJMBIOQFNYONCM-JBZZFUPASA-N 366.295 1.979 30 50 FDEA C=CCN1CCCN(C(=O)C(=O)N2C[C@H]3C[C@@]3(c3ccc(C)cc3)C2)CC1 2325779963 UZOYCOUKMDFVDY-KNQAVFIVSA-N 367.493 1.815 30 50 FDEA CN1CCN([C@H]2CN(Cc3ccc(-c4ccccc4C#N)o3)C[C@@H]2O)CC1 71754418 FDVUAGHGGXMIJQ-PMACEKPBSA-N 366.465 1.611 30 50 FDEA CCOC1(OCC)N=C(N)[C@]2(C#N)[C@H](c3ccc(NC(C)=O)cc3)[C@@]12C#N 195266048 JPTLDLHITTZRAB-RYQLBKOJSA-N 367.409 1.860 30 50 FDEA CC(C)[C@H]1CN(CC(=O)N2CCOCC2)C[C@@H]1Nc1ncccc1C#N 91493566 RAZQPBYJRKXVSR-SJORKVTESA-N 357.458 1.180 30 50 FDEA O=C(N=C1C=CC(=C(O)Nc2cccnc2)C=C1)N[C@H]1CCS(=O)(=O)C1 334158387 LHBBAWZPWWSZPA-HNNXBMFYSA-N 374.422 1.727 30 50 FDEA C#C[C@]1(O)[C@H](COC(=O)c2ccc(Cl)cc2)O[C@@H]2OC(C)(C)O[C@H]21 253470862 HDJGOJJSEKOAAY-SHFYGJNESA-N 352.770 1.738 30 50 FDEA N#C[C@@H]1[C@H](c2ccccc2F)[C@H](C(N)=O)C(=O)N[C@]1(O)c1ccccc1 4832210 CYFKGDSREWZIMA-DEWZPKMOSA-N 353.353 1.126 30 50 FDEA Cc1c(C#N)c2ccccc2n1CC(=O)N1CCO[C@H]2C[C@H](CO)C[C@@H]21 1857709863 VMIUSBIDHFYHPT-CCKFTAQKSA-N 353.422 1.820 30 50 FDEA CC1(C)C[C@H]1C(=O)N[C@H]1CCOC12CCN(c1cnc(C#N)cn1)CC2 1875407811 ICHSPZHOOIUFGG-GJZGRUSLSA-N 355.442 1.638 30 50 FDEA Cn1c(CN2CCOCC2)nnc1[C@H]1CCCN(c2ccc(C#N)cn2)C1 72408835 VLESVMKYUSHSGR-INIZCTEOSA-N 367.457 1.298 30 50 FDEA NS(=O)(=O)C[C@H]1CCCN1C(O)=Nc1ccc(OC2CCCC2)nc1 329434584 LLFYZJUMYZVVKK-CYBMUJFWSA-N 368.459 1.701 30 50 FDEA CNC(=O)[C@@H](CC(C)C)NC(=O)C1CCN(c2ccc(C#N)cn2)CC1 1875252443 BDFLLFZHPMOZAB-MRXNPFEDSA-N 357.458 1.447 30 50 FDEA C=CCNC(=O)c1cc2c(=O)n3ccccc3nc2n(CCCOC)c1=N 100662671 XRKCIGJCYXZVQV-UHFFFAOYSA-N 367.409 1.081 30 50 FDEA CN(C)C(=O)CN1C[C@@H]2CC[C@H](C1)N(C(=O)Nc1cccc(C#N)c1)C2 91876807 GBHSGPHQCBNBRW-DOTOQJQBSA-N 355.442 1.575 30 50 FDEA CN(CCN(C)N=Cc1ccc(O)cc1O)N=Cc1ccc(O)cc1O 254405939 ZVUYALHOIKNROG-UHFFFAOYSA-N 358.398 1.741 30 50 FDEA CCCn1c(N/N=C/c2ccc(F)cc2)nc2c1c(=O)n(C)c(=O)n2C 4816243 LWTBYEXUTBRCOR-VXLYETTFSA-N 358.377 1.429 30 50 FDEA CN(C)/C=C\C(=O)c1nn(-c2ccc(C(F)(F)F)cc2)c(=O)n(C)c1=O 12955662 AHTXMSGGHLGNQC-HJWRWDBZSA-N 368.315 1.208 30 50 FDEA CC(C)Cn1c(N/N=C/c2ccccc2O)nc2c1c(=O)[nH]c(=O)n2C 4095271 MTTBONLDQFFPPQ-QGMBQPNBSA-N 356.386 1.231 30 50 FDEA COc1cc(C)cnc1C(=O)NC[C@H]1C[C@H](Nc2cncc(C#N)n2)C1 1875330190 ROXZPZQJTFGLFM-JOCQHMNTSA-N 352.398 1.681 30 50 FDEA COC(=O)CNC(=O)c1cn(CCC#N)nc1-c1cccc([N+](=O)[O-])c1 3354140 RTPWFBZIQQEREA-UHFFFAOYSA-N 357.326 1.275 30 50 FDEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(=O)C[C@H]2c1ccc2c(c1)OCO2 101348036 UXEIMEAPZOWINK-QEKSWQHZSA-N 357.362 1.671 30 50 FDEA Cc1cccc2c1OC[C@@H](/N=C(/O)N1CCc3c(ncn(C)c3=O)C1)C2 329756292 YOAFCRHRXIEZGV-AWEZNQCLSA-N 354.410 1.365 30 50 FDEA CNS(=O)(=O)c1cccc(N=C(O)N2CCOC[C@@H]2CC(C)C)c1 331253171 ZRHDBWLCWSTNPQ-AWEZNQCLSA-N 355.460 1.887 30 50 FDEA Cc1nc(CCNC(=O)c2ccc(C#CC(C)(C)O)o2)nc2c1CCC2 952973107 BKWAFTAKIJVDTJ-UHFFFAOYSA-N 353.422 1.962 30 50 FDEA CN(CC(=O)O)C[C@H]1CN(c2ccc(C(F)(F)F)c(C#N)c2)CCO1 262102406 IXDMJWZCUOCNOV-ZDUSSCGKSA-N 357.332 1.799 30 50 FDEA C=CCN1CCC(NC(=O)N2CCN(C(=O)c3ccsc3)CC2)CC1 264375280 SJXBMPROWUMHKO-UHFFFAOYSA-N 362.499 1.866 30 50 FDEA N#Cc1ccc(N2CC3(CCC(NC(=O)c4ccsn4)CC3)C2)nn1 1875406429 DFRSUMMMNTZTSA-UHFFFAOYSA-N 354.439 1.984 30 50 FDEA C=CCN1CC2(CCC1=O)CCN(C(=O)[C@@H]1CCCCn3nnnc31)CC2 92077357 FJLHXYNCRSYDPY-OAHLLOKOSA-N 372.473 1.358 30 50 FDEA C#CCCC1(CCC(=O)N[C@H](CN2CCc3ccccc32)C(=O)O)N=N1 2325901018 QLIFYIFKBKYHBC-OAHLLOKOSA-N 354.410 1.974 30 50 FDEA C#CCNC(=O)[C@@H](NC(=O)c1ccc(-c2cccc(OC)c2)o1)[C@@H](C)O 426667347 BKFDLZGKBIIRKC-PXAZEXFGSA-N 356.378 1.184 30 50 FDEA CC1=CC(=O)[C@H]([C@@H](c2ccc(Cl)cc2)[C@@H]2C(=O)C=C(C)NC2=O)C(=O)N1 252584935 DWXZNBFSCJWWRV-OSYLJGHBSA-N 372.808 1.861 30 50 FDEA N#CC1(NC(=O)c2cccc(CN3CCS(=O)(=O)CC3)c2)CCCC1 171253459 XKPRSFUBKPIIMV-UHFFFAOYSA-N 361.467 1.483 30 50 FDEA C=CCN1C[C@@H](C(=O)N2CCCN(c3cc(C4CC4)ncn3)CC2)CC1=O 1772819452 MIEFGLVPCIASLI-INIZCTEOSA-N 369.469 1.427 30 50 FDEA C=CCN1C(=O)/C(=C/NC[C@]2(C)C[C@@H](O)CC(C)(C)C2)C(=O)NC1=S 100332748 GNMAUULCZHCYGS-HNRAIAQBSA-N 365.499 1.467 30 50 FDEA CC[C@@H]1CN(S(=O)(=O)Cc2cccc(C#N)c2)CCN1C[C@H](C)O 252692803 WXGJCUBGQLMMJL-WMLDXEAASA-N 351.472 1.165 30 50 FDEA C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H](N(C)CC(C)C)C2 14538163 NYMQQCGAGQHUDW-MRXNPFEDSA-N 360.502 1.987 30 50 FDEA N#Cc1ccc(N2CCC(C(=O)N3CC[C@]4(CCC(=O)N4)C3)CC2)nc1 1875296748 MYJYKAVJRLKUHJ-LJQANCHMSA-N 353.426 1.051 30 50 FDEA CC1(C)OB(c2ccc3c(c2)CCN3C(=O)CN2CCOCC2)OC1(C)C 230538777 SVYLPAXRGCMJGQ-UHFFFAOYSA-N 372.274 1.207 30 50 FDEA C=CCc1cc(C(=O)N2CCCN(CC(=O)N(C)C)CC2)ccc1OC 952961380 QIOLMIMBLDBPBF-UHFFFAOYSA-N 359.470 1.660 30 50 FDEA CN(C)c1nc(O)cc(CN(C)[C@H]2CCN(c3ncccc3C#N)C2)n1 275854472 XCWNZIDJNSKSLY-HNNXBMFYSA-N 353.430 1.226 30 50 FDEA CN(C)c1cc(N/N=C/c2cc3c(c([N+](=O)[O-])c2)OCO3)nc(N(C)C)n1 16670986 JJBXONVMTZQBJQ-CAOOACKPSA-N 373.373 1.692 30 50 FDEA N#Cc1ccc(N2CCC(C(=O)NC[C@H]3CC(C4CC4)=NO3)CC2)nc1 1875299530 OALFBYOBFAAPKZ-MRXNPFEDSA-N 353.426 1.841 30 50 FDEA COc1cccc(OCC(=O)O/N=C(\N)c2ccc(OC)c(OC)c2)c1 4747899 PWEWOVJGQDSVIA-UHFFFAOYSA-N 360.366 1.955 30 50 FDEA C=CCN(C)C(=O)c1cccc(S(=O)(=O)N[C@H](C)CN2CCCC2)c1 97522597 RPGQFAABYWLKKH-OAHLLOKOSA-N 365.499 1.707 30 50 FDEA C=CCN(C)Cc1cc(OC)ccc1OC[C@@H](O)CN1CCC(O)CC1 95499048 AGNQKOXPIKPXTB-SFHVURJKSA-N 364.486 1.509 30 50 FDEA Cn1cc([C@@H]2[C@@H](CNc3nccnc3C#N)CCC(=O)N2C2CC2)cn1 952852764 KWCBBIWNPXNEEN-PXAZEXFGSA-N 351.414 1.636 30 50 FDEA C#CCCC1(CCNC(=O)[C@@H](Cc2ccc3c(c2)OCO3)NC(C)=O)N=N1 2325893586 GSYNMMITNPYCNM-OAHLLOKOSA-N 370.409 1.544 30 50 FDEA COc1ccc(S(=O)(=O)N/N=C\c2ccc(O)c(O)c2)cc1OC 32575652 NDJOCVSABPLXJL-SXGWCWSVSA-N 352.368 1.427 30 50 FDEA CCN(C(=O)[C@@H]1CCCN(/C(O)=N/C2CCCC2)C1)[C@@H]1CC(O)=NC1=O 329883794 RMXMABQCNHELAB-TZMCWYRMSA-N 364.446 1.659 30 50 FDEA Cc1nc(N(C)C)ncc1C(=O)NC1CCN(c2ncccc2C#N)CC1 299772408 WMWWLWJIVMHREN-UHFFFAOYSA-N 365.441 1.517 30 50 FDEA C=CC(=O)Nc1ccccc1CC(=O)N1CCc2nc(O)c(C#N)cc2C1 2325894208 NXWZEXQDJGBNKP-UHFFFAOYSA-N 362.389 1.911 30 50 FDEA CN(C)c1nc(O)cc(CN(C)[C@@H]2CCN(/C(O)=N/[C@H]3C=CCCC3)C2)n1 328632226 LENJAVYHTNUDEJ-GOEBONIOSA-N 374.489 1.777 30 50 FDEA C[C@H]1CC[C@H](C(=O)NS(=O)(=O)c2cc(Br)cc(C#N)c2)O1 126322212 GHDIIHAASSVTKE-QPUJVOFHSA-N 373.228 1.693 30 50 FDEA C#CCCC1(CCC(=O)NS(=O)(=O)c2c(C)nn(CC)c2C)N=N1 2325900558 ACMOZQFKUAYQCI-UHFFFAOYSA-N 351.432 1.680 30 50 FDEA N#Cc1ccc(N2CCN(C(=O)c3cccc(NCC(=O)O)c3)CC2)nc1 55107419 KHXBLIVWRPCMPN-UHFFFAOYSA-N 365.393 1.412 30 50 FDEA CCN(CC)C(=O)CN1CCN(c2cc(C#N)c(OC3CC3)cn2)CC1 170610835 PCRZCQNWNBJBCP-UHFFFAOYSA-N 357.458 1.485 30 50 FDEA COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CCC2)[C@H]1c1cccc(O)c1 10339273 UHVJBADZXASFDW-OAHLLOKOSA-N 368.389 1.355 30 50 FDEA N#Cc1ccc(F)c(CS(=O)(=O)N2CC(c3cc(C(=O)O)on3)C2)c1 2325853794 BQNUHTOIKVMWSK-UHFFFAOYSA-N 365.342 1.313 30 50 FDEA COc1cc(/C=N/Nc2nnc(C)c(=O)[nH]2)cc(Br)c1O 3903009 BFQPQKBDPXVOSS-LHHJGKSTSA-N 354.164 1.396 30 50 FDEA C[C@H]1C=C[C@@H](C)[C@@](C)(COS(C)(=O)=O)[C@@]1(C)COS(C)(=O)=O 101138297 BUZPJGURRBPVME-KPWCQOOUSA-N 354.490 1.793 30 50 FDEA Cn1cc([C@@H]2CN(S(=O)(=O)c3ccc(Cl)c(C#N)c3)CCO2)cn1 328609414 DGOLQRFCLBTWTE-HNNXBMFYSA-N 366.830 1.707 30 50 FDEA Cc1nc(C2=C(N)N(c3ccc(S(N)(=O)=O)cc3)CC2=O)sc1C 13689504 FVWSRBYLFLXVSI-UHFFFAOYSA-N 364.452 1.124 30 50 FDEA Cn1cc([C@@H]2CS(=O)(=O)CCN2/C(O)=N/CCOC2CCCC2)cn1 329943546 WIFNYIRQHSRIPX-HNNXBMFYSA-N 370.475 1.065 30 50 FDEA C=CC1(CC(=O)Nc2cc(C(=O)NC)cc(C(=O)NC)c2)CCOCC1 2325800694 BVEVVXMACFRWRV-UHFFFAOYSA-N 359.426 1.717 30 50 FDEA Cc1nc(C2CC(O)C2)cc(N2CCN(c3ncccc3C#N)CC2)n1 223872445 UXXWTRRYZAKUPM-UHFFFAOYSA-N 350.426 1.617 30 50 FDEA C=CCN1CC2(CCC1=O)CCN(C(=O)COC[C@@H]1CCCO1)CC2 91289298 FISOIBMERLOXIN-INIZCTEOSA-N 350.459 1.599 30 50 FDEA COCCC(=O)N1C[C@H](N=c2[nH]c3c(cc2C#N)c(C)nn3C)C[C@@H]1C 1875338994 SFLBWTLXKAUMIJ-SMDDNHRTSA-N 356.430 1.008 30 50 FDEA C=CCN(Cc1ccccc1OCC)C(=O)c1cc(=O)n(C)c(=O)n1C 55036230 BYDDSTPDSOTRGW-UHFFFAOYSA-N 357.410 1.311 30 50 FDEA N#C[C@@H]1CN(C(=O)CCN2C(=O)CCc3ccccc32)CCN1C1CC1 371708783 IGIRUKPYKAYLDT-QGZVFWFLSA-N 352.438 1.555 30 50 FDEA COCC(=O)NCc1cc2n(n1)CCCN(Cc1cccc(C#N)c1)C2 82120462 MLCLOBJTMZJBNU-UHFFFAOYSA-N 353.426 1.423 30 50 FDEA O=C(C[n+]1cc(O)on1)N1CCO[C@@H](Cc2cccc3ccccc23)C1 11661411 KEHSRHPRNYRCBS-INIZCTEOSA-O 354.386 1.291 30 50 FDEA C#CCCC1(CCC(=O)N[C@@H]2CCCN(c3nccn(C)c3=O)C2)N=N1 952879149 ALJRYUPHDZJLKB-CQSZACIVSA-N 356.430 1.221 30 50 FDEA COCC(=O)N1CCC[C@H](C(=O)N2CCN(c3ccccc3C#N)CC2)C1 95382137 GJMIBKHZLCUELP-KRWDZBQOSA-N 370.453 1.092 30 50 FDEA Cn1c(Cn2cncn2)nnc1C1CCN(Cc2cccc(C#N)c2)CC1 91973825 AZZDOQTUOVIUQM-UHFFFAOYSA-N 362.441 1.706 30 50 FDEA Cn1cc(C#N)cc1C(=O)N1CCCN(C(=O)Cc2ccccc2)CC1 1772705810 OEOJAOLWZKVWLY-UHFFFAOYSA-N 350.422 1.814 30 50 FDEA C=CCN[C@H]1CS(=O)(=O)C[C@H]1S(=O)(=O)c1cc(C)c(C)cc1OC 19821080 LQCWUEKLASCJBC-XJKSGUPXSA-N 373.496 1.027 30 50 FDEA C[C@H](CF)C(=O)N1CCN(c2ncc(C#N)cc2Br)CC1 2325867246 PLNMDNUJXINNFB-SNVBAGLBSA-N 355.211 1.970 30 50 FDEA CCn1c(CN2CCN(c3ncc(C#N)c(N)n3)CC2)nc2ccccc21 65491959 LQPGQDAPWUMGHP-UHFFFAOYSA-N 362.441 1.622 30 50 FDEA O/C(=N/C[C@@H]1CCc2nccn2C1)N1CCC[C@H](CN2CCOCC2)C1 328762639 YWMQJWZWXONKSE-DLBZAZTESA-N 361.490 1.404 30 50 FDEA Cc1[nH]c(=O)c(C#N)cc1C(=O)N1CCC[C@]2(C1)C(=O)Nc1ccccc12 72126335 CORVLOQBIPHYPY-HXUWFJFHSA-N 362.389 1.681 30 50 FDEA N#Cc1ccccc1S(=O)(=O)N[C@H]1CCOC[C@@H]1OCc1ccccn1 1565513874 ZWTLUQCOQGRVDF-IRXDYDNUSA-N 373.434 1.606 30 50 FDEA COCCn1cc(CN[C@H]2CCN(Cc3ccc(C#N)cc3)C2=O)cn1 373813438 UQELLLMOJDCTLT-SFHVURJKSA-N 353.426 1.292 30 50 FDEA N#CCCN1CCN(c2cc(N3CCOCC3)c(F)cc2[N+](=O)[O-])CC1 19782481 HPZNHFVZBZRAEY-UHFFFAOYSA-N 363.393 1.606 30 50 FDEA C#C[C@H]1CCC[C@@H](CNC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)C1 2325784039 WJIYSAAHGISVKY-LSDHHAIUSA-N 374.462 1.777 30 50 FDEA Cn1nccc1CN/C(O)=N/C[C@@H]1CCc2nc(C(F)(F)F)cn2C1 328616672 BZZXLWSVRSWRNI-JTQLQIEISA-N 356.352 1.902 30 50 FDEA CN(C)C(=O)COC[C@@H]1CN(c2ncc(C#N)cc2Cl)CC(C)(C)O1 285223376 XRYVTNNCVCMKIE-ZDUSSCGKSA-N 366.849 1.695 30 50 FDEA Cn1ccnc1[C@H](O)C1CCN(c2cc(N)c([N+](=O)[O-])c(C#N)c2)CC1 286257443 POWWOUNRPNOIPK-MRXNPFEDSA-N 356.386 1.732 30 50 FDEA CCNC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc(C#N)cc2)CN1CCCSC 91587289 KFGMCXUTTKYOMX-SJORKVTESA-N 374.510 1.620 30 50 FDEA C=CCN([C@@]1(C)CCS(=O)(=O)C1)S(=O)(=O)c1cnn(CCC)c1 1506425385 MCSCUAXUBUPMOP-AWEZNQCLSA-N 361.489 1.047 30 50 FDEA C#CCOc1cc(C(=O)N(C)[C@H]2C[C@H]3CNC(=O)C[C@H]3C2)ccc1OC 1704345466 ZCNLGHKTTDXHMJ-OWCLPIDISA-N 356.422 1.694 30 50 FDEA CC(C)(O)C#Cc1ccc(CN2CC[C@@H](N3CCOCC3)[C@H](O)C2)s1 12204443 ZKWIKTHSFBWSJD-QZTJIDSGSA-N 364.511 1.138 30 50 FDEA O=C(Nc1nc[nH]n1)C(F)(F)[C@@]1(F)OC(F)(F)C(F)(F)C1(F)F 108577111 PQKPPUWVNOTQCG-SSDOTTSWSA-N 358.120 1.938 30 50 FDEA COC(=O)COc1ccc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 105240151 UOAUEQCEXOXAMD-IRQMOJBFSA-N 354.362 1.379 30 50 FDEA C[C@H](OC(=O)[C@@H]1CS[C@]2(C)CCC(=O)N12)C(=O)Nc1cccc(C#N)c1 245285901 ZNAZODRCMKJYMN-KQYVJACZSA-N 373.434 1.882 30 50 FDEA CC(C)[C@H]1CN(Cc2nccn2C)C[C@@H]1NC(=O)C1(C#N)CCOCC1 92066923 VFVCBKJVMLNERZ-CVEARBPZSA-N 359.474 1.313 30 50 FDEA CCn1c(Cn2cncn2)nnc1C1CCN(c2cccc(C#N)n2)CC1 91364572 HMQQNYNGPNHPSL-UHFFFAOYSA-N 363.429 1.588 30 50 FDEA CN(Cc1cc(O)nc(N)n1)[C@H]1CCN(/C(O)=N/C(C2CC2)C2CC2)C1 328622569 BIQWVVNVLFJJAT-AWEZNQCLSA-N 360.462 1.373 30 50 FDEA CNC(=O)c1nc(C)c(C)c(N2CC[C@@H](NCc3ccc(C#N)cc3)C2)n1 1875397382 YCBUUQRNECYHAF-QGZVFWFLSA-N 364.453 1.693 30 50 FDEA Cc1c(C(=O)NS(=O)(=O)Cc2cccc(C#N)c2)cnc2ccnn12 2325819605 KLMAOWWXSXWGEC-UHFFFAOYSA-N 355.379 1.169 30 50 FDEA CN(C)S(=O)(=O)N1CCC(C(=O)Nc2ccc(CC#N)cc2)CC1 10338705 GYGHRIHYNCDHEL-UHFFFAOYSA-N 350.444 1.210 30 50 FDEA CCCN1C(=O)CC[C@H]2CN(C(=O)c3cc(C#N)c(O)nc3C)CC[C@H]21 72426401 YARFXBGYMKIHAX-XJKSGUPXSA-N 356.426 1.830 30 50 FDEA C[C@H]1CN(S(=O)(=O)c2ccc(C#N)nc2)c2ccccc2N(C)C1=O 365571411 IFXPAJAWIOABMD-LBPRGKRZSA-N 356.407 1.761 30 50 FDEA C[C@H]1C[C@H]2[C@@H]([C@@H](O)C[C@]3(C)[C@@H]2CC[C@@]3(O)C(=O)CO)[C@@]2(C)C=CC(=O)C=C12 254625063 VHRSUDSXCMQTMA-LPPDGGRDSA-N 374.477 1.804 30 50 FDEA C=C[C@]12CN(C)[C@@H]3[C@H]4CO[C@H](C[C@H]41)[C@]1(C(=O)N(OC)c4ccccc41)[C@@H]32 40916683 SSSCMFCWHWCCEH-MTYPYGCKSA-N 352.434 1.984 30 50 FDEA C=C(C)CNCc1cccc(OC)c1OC[C@H](O)CN1CCOCC1 39537654 BVJWDWMUHQMKRF-QGZVFWFLSA-N 350.459 1.433 30 50 FDEA C#CCCC1(CCC(=O)N[C@H](C)Cc2ccc(S(N)(=O)=O)cc2)N=N1 1875382366 ZAPUOBBETIQDBW-CYBMUJFWSA-N 362.455 1.737 30 50 FDEA C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)CCCC(C)(C)[C@@H]3[C@H](O)[C@H](O)[C@@]2(C)O1 25724830 BEXJRVNGEWHUJR-FTFGDVISSA-N 352.471 1.978 30 50 FDEA N#Cc1c(Br)cccc1S(=O)(=O)N[C@H]1CCCCNC1 333889785 WUOIBXDIVJFZDW-JTQLQIEISA-N 358.261 1.741 30 50 FDEA N#Cc1ccc(CNC(=O)CN2CC[C@](O)(c3ccc(F)cc3)C2)cc1 374902357 YCRDMTJCVNKXFR-HXUWFJFHSA-N 353.397 1.907 30 50 FDEA C=CCN1C[C@@]2(C(=O)O)CN(Cc3ccc(-c4cc[nH]n4)o3)C[C@H]2C1=O 72430428 JEHUTXZNXSSXSK-UGSOOPFHSA-N 356.382 1.201 30 50 FDEA N#Cc1cc(Cl)ccc1CN1C[C@H](F)C[C@H]1C(=O)N1CCOCC1 299741095 CSWRTUXKLBEAOI-CVEARBPZSA-N 351.809 1.983 30 50 FDEA COc1cc(Cl)c(S(=O)(=O)N(C)[C@@]2(C#N)CCOC2)cc1OC 279166268 QHDDCXRJVOHAJI-CQSZACIVSA-N 360.819 1.660 30 50 FDEA CNS(=O)(=O)C[C@@H]1CCCN1Cc1ccc(C#N)cc1Br 330747096 UOQBFDBEJGRNRE-ZDUSSCGKSA-N 372.288 1.834 30 50 FDEA C=CCn1c(-c2cc(C)oc2C)cn2cc(C(=O)N[C@H](C)CO)nc2c1=O 72426542 NXQJYDGDWMLZLV-LLVKDONJSA-N 370.409 1.669 30 50 FDEA N#Cc1ccc(OC2CN(C(=O)[C@@H]3CCCN3C3CCOCC3)C2)cc1 130509742 JBMFGFJLDRHGGM-IBGZPJMESA-N 355.438 1.791 30 50 FDEA CC(C)CCNC(O)=C1C=CC(=NC(=O)N[C@@H]2CCS(=O)(=O)C2)C=C1 334158632 YGDPRDDBFNDGRM-OAHLLOKOSA-N 367.471 1.855 30 50 FDEA Cc1n[nH]c(C)c1[C@@H](N)C(=O)N1CCN(Cc2ccccc2C#N)CC1 91966638 PVSXZMCFJSOLSR-GOSISDBHSA-N 352.442 1.242 30 50 FDEA C=CCn1cc(CN2C[C@H]3[C@@H](C2)OC(=O)N3Cc2ccccn2)c(C)n1 19811909 JOWRLEYLVBRBFO-ZWKOTPCHSA-N 353.426 1.978 30 50 FDEA C#CCCC1(CCC(=O)N[C@H]2CCCN(c3nccn(C)c3=O)C2)N=N1 952879148 ALJRYUPHDZJLKB-AWEZNQCLSA-N 356.430 1.221 30 50 FDEA C#C[C@@]1(O)CCN(C(=O)Nc2ccc(Oc3ccccc3C(N)=O)nc2)C1 1875259225 HMDBOXILWRPQES-LJQANCHMSA-N 366.377 1.575 30 50 FDEA C=CCN1C[C@@]2(C(=O)O)CN(c3ncccc3C(F)(F)F)C[C@H]2C1=O 72410769 DICWHQWXIOMOEN-XHDPSFHLSA-N 355.316 1.636 30 50 FDEA CCOc1cc(/C=N/n2nnnc2N)c(Br)cc1OC(C)=O 694136 YEDKWUJOMXJLTJ-GIDUJCDVSA-N 369.179 1.224 30 50 FDEA C=CCNCc1cccc(OC[C@H](O)CN2CCC(C(=O)OC)CC2)c1 12453510 DQZHUQFJCCMECO-GOSISDBHSA-N 362.470 1.587 30 50 FDEA CC(C)c1ccccc1OC[C@@H](O)CNS(=O)(=O)C[C@@H]1C[C@H]1C#N 1875298055 NHSSIECSPPJGHU-KKUMJFAQSA-N 352.456 1.629 30 50 FDEA O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cc([N+](=O)[O-])c(O)cc1O)[C@H]1C=C[C@H]2CC1 100052940 JWEYZPHISMAFPP-MASSYNQQSA-N 357.322 1.537 30 50 FDEA Cc1c(CNC(=O)C(=O)N2CCO[C@@H](C#N)C2)noc1-c1ccccc1 2325818942 HPYPXNDCVSFMCT-AWEZNQCLSA-N 354.366 1.017 30 50 FDEA C[C@H](CO[C@@H]1CCOC1)NC(=O)N1CCN(Cc2ccc(C#N)cc2)CC1 267925831 OGAHLOCJOVABIQ-VQIMIIECSA-N 372.469 1.579 30 50 FDEA CCc1nc(SCC(=O)Nc2cc(OC)ccc2OC)[nH]c(=O)c1C#N 5238927 COYOQQRLNHDBTB-UHFFFAOYSA-N 374.422 1.952 30 50 FDEA CC(=O)N1CCC[C@H](C/N=C(/O)N(C)[C@H]2CCCN(c3cccnn3)C2)C1 330009285 GBKYTDDILDAJIO-SJORKVTESA-N 374.489 1.550 30 50 FDEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(=O)C[C@@H]2c1ccc(O)c(OC)c1 13147483 FGKBLERAPKPTHT-ZXLZKYRFSA-N 359.378 1.657 30 50 FDEA N#Cc1cccc(S(=O)(=O)N[C@H]2C[C@H](c3nnc(CO)n3C3CC3)C2)c1 252536576 IWXQZJFSZONKJR-JOCQHMNTSA-N 373.438 1.201 30 50 FDEA N#Cc1c[nH]c(C(=O)N2CCC3(CC2)CN(Cc2ccoc2)CCO3)c1 826761546 DKRJANBUAAJORW-UHFFFAOYSA-N 354.410 1.987 30 50 FDEA C/C(CCc1ccc2c(c1)OCO2)=N/NC1=NC(=O)C[C@H](C(=O)O)S1 6014520 OSVVYLAOBOFGJY-ODGFMFMFSA-N 363.395 1.786 30 50 FDEA C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)CO 4340274 MFYSYFVPBJMHGN-YMLCXZJMSA-N 360.450 1.990 30 50 FDEA biogenic,in-vitro COc1cc(/C=C/C(=O)N2CC[C@]3(CNC(=O)C3)C2)ccc1OCC#N 370616623 BEWGUTGZRWZKOK-JUGMSXHOSA-N 355.394 1.349 30 50 FDEA Cc1nc[nH]c1CN1C[C@@H]2CC[C@H](C1)N(C(=O)c1ccc(C#N)nc1)C2 92099312 VMMSLJSJRSJKSR-WMLDXEAASA-N 350.426 1.721 30 50 FDEA COCCN(C)c1cnn([C@H]2CCCN(c3cccc(C#N)n3)C2)c(=O)c1 328605760 PAFCWTQFNIKUPK-INIZCTEOSA-N 368.441 1.434 30 50 FDEA C[C@H](NC(=O)[C@@H]1CC(C)(C)CN1C)[C@@H]1CCN(c2cncc(C#N)n2)C1 1875408521 YIZPCORHXCWDST-LZWOXQAQSA-N 356.474 1.410 30 50 FDEA N#Cc1ccc(O[C@H]2COCC[C@@H]2NC(=O)CCc2cnccn2)cc1 1565505755 YPRLFDIDFSRFKO-ROUUACIJSA-N 352.394 1.634 30 50 FDEA CCN1CCC[C@@H]1CN/C(N)=N/CCNC(=O)c1ccc(Cl)cc1 303784020 OWMONMDHOLRKLQ-OAHLLOKOSA-N 351.882 1.458 30 50 FDEA CN(C[C@@H]1CCCN(C)[C@H]1c1ccnn1C)C(=O)c1cc(C#N)cn1C 486039190 BQYBKAUKTWXJSK-MAUKXSAKSA-N 354.458 1.785 30 50 FDEA N#Cc1cccnc1N1CCC(NC(=O)CC2=CSC3=NCCN23)CC1 222701514 JTEKWDXURHULBR-UHFFFAOYSA-N 368.466 1.688 30 50 FDEA CC(=O)NCc1cc(O[C@@H]2CCN(c3cc(C)ncc3C#N)C2)ccn1 886079474 CKLDMZQMRXEYEO-GOSISDBHSA-N 351.410 1.951 30 50 FDEA CCN(CC)c1nccc(N2CCN(Cc3cncc(C#N)c3)CC2)n1 2325789523 VWDBXOKNLMJNOP-UHFFFAOYSA-N 351.458 1.912 30 50 FDEA N#Cc1cnc2c(F)c(F)c(F)cc2c1NC[C@H](O)CN1CCOCC1 281066889 ZXCYHXWGCXZBND-NSHDSACASA-N 366.343 1.629 30 50 FDEA CS(=O)(=O)OC[C@@]12CC=CC[C@]1(COS(C)(=O)=O)CCCC2 101137513 MJYZMGUGHYNHGB-OKILXGFUSA-N 352.474 1.836 30 50 FDEA CC(=O)N(CCC(=O)N1CCN(C2CC2)[C@H](C#N)C1)Cc1ccccc1 370987283 YAJNFTFLDNZXAL-LJQANCHMSA-N 354.454 1.624 30 50 FDEA Cn1cc(N2CCN(c3cccc(Br)c3C#N)CC2=O)cn1 276368231 ZXILMJSSMFEYPY-UHFFFAOYSA-N 360.215 1.907 30 50 FDEA C=CCNS(=O)(=O)c1ccc(SC)c(C(=O)N2CCOCC2)c1 16652057 MDJQUOJJGNSAOU-UHFFFAOYSA-N 356.469 1.345 30 50 FDEA CN1CCc2nc(N[C@@H]3C[C@H](Cn4cccn4)C[C@H]3O)c(C#N)cc2C1 1875398955 KDLWNBWAKCCSQS-MORSLUCNSA-N 352.442 1.389 30 50 FDEA C#CCN(CC#N)C(=O)CN1C(=O)N[C@](C)(c2ccc3ccccc3c2)C1=O 225601546 YHXKXXCQKBOQLH-OAQYLSRUSA-N 374.400 1.592 30 50 FDEA COc1cc(F)c(CN2CCN(c3ncc(C#N)c(N)n3)CC2)c(F)c1 65393482 LNXHHBCRHHEGFR-UHFFFAOYSA-N 360.368 1.539 30 50 FDEA COCCN1C(=O)C[C@@H](CNCc2ccc(C#N)o2)[C@@H]1c1cnn(C)c1 328628500 NTDCKGJFEXFELN-SCLBCKFNSA-N 357.414 1.211 30 50 FDEA CN1CCN(C(=O)C(=NNc2ccc(Cl)cc2Cl)C(N)=S)CC1 254582587 WIOVTKREGSTYJD-UHFFFAOYSA-N 374.297 1.821 30 50 FDEA COc1nc2ccn(Cc3c(CO)cnc(C)c3O)c(=O)c2cc1C#N 67956386 XPULHZUNPQBQIH-UHFFFAOYSA-N 352.350 1.226 30 50 FDEA C/N=C1/S[C@H](CC(=O)Nc2ccc(N3CCOCC3)cc2)C(=O)N1C 100635684 UROHDJGJSUGJNI-IAFNSTAXSA-N 362.455 1.411 30 50 FDEA NC(=S)N/N=C(/C[C@H](C(=O)O)C1=CN[C@H]2C=CC=C[C@H]12)c1ccccc1 101658411 JOFLZCKBVNDOMI-HMEQGNMHSA-N 368.462 1.913 30 50 FDEA C=C(C)CN1CCC(NC(=O)N2CCOC[C@@H]2[C@H]2CCC[C@H]2O)CC1 332772170 LVUGFJQRNYNBFJ-KZNAEPCWSA-N 351.491 1.598 30 50 FDEA Cn1cc2c(n1)CCC[C@@H]2C(=O)N1CCN(c2ncccc2C#N)CC1 375608342 QZQYVZHPJDKQPL-HNNXBMFYSA-N 350.426 1.455 30 50 FDEA Cc1ccnc(SCC(=O)NC2CCN(c3ncccc3C#N)CC2)n1 299758441 NESSNVDTXKWFBW-UHFFFAOYSA-N 368.466 1.929 30 50 FDEA C=CCNCc1cccc(OC[C@@H](O)CN2CCC(C(=O)OC)CC2)c1 12453512 DQZHUQFJCCMECO-SFHVURJKSA-N 362.470 1.587 30 50 FDEA C#CCCC1(CCC(=O)N2C[C@@H](C(=O)O)C[C@@H](c3cnn(C)c3)C2)N=N1 952876863 ZNQIUWOIAVQMRR-KGLIPLIRSA-N 357.414 1.793 30 50 FDEA Cc1ccc(C#N)c(N2CCC(c3nnc(CN(C)CCO)n3C)CC2)n1 77406823 QCXLAYAXDHJDBW-UHFFFAOYSA-N 369.473 1.198 30 50 FDEA O=C(Cn1cc(-c2ccc(Cl)cc2)ncc1=O)ON1C(=O)CCC1=O 334161176 VPRBGKUMCLFSFT-UHFFFAOYSA-N 361.741 1.171 30 50 FDEA CN1CCN(C[C@@H]2CCCN(S(=O)(=O)c3ccccc3C#N)C2)CC1 367661612 RVEUBIJSESKFGV-INIZCTEOSA-N 362.499 1.206 30 50 FDEA Cc1cccc(/C(N)=N/OC(=O)CCN2C(=O)c3ccccc3C2=O)c1 5065389 ZUQBJSNKEAJZBK-UHFFFAOYSA-N 351.362 1.845 30 50 FDEA N#Cc1c(Nc2cnn([C@H]3CCS(=O)(=O)C3)c2)nnc2c1CCCC2 1875352712 AZEIQWCHVSWJIP-LBPRGKRZSA-N 358.427 1.527 30 50 FDEA CCN(Cc1nnc(C)o1)[C@H]1CN(Cc2cc(C#N)ccc2F)C[C@H]1O 328626897 FPBSKKPVISWFSG-DLBZAZTESA-N 359.405 1.456 30 50 FDEA COc1ccc(-c2cc(-c3cn(CCO)nc3C)c(C#N)c(N)n2)cn1 71738673 CSNPUFVKXJPUMR-UHFFFAOYSA-N 350.382 1.770 30 50 FDEA CC(=O)Nc1ccc([C@H]2[C@]3(C#N)[C@]4(N=C(N)[C@@]23C#N)OC[C@@H](C)O4)cc1 247904294 BSINTIDTJRIJIO-DLDPFIOMSA-N 351.366 1.222 30 50 FDEA CC(C)(O)C#Cc1ccc(C(=O)N2CCCN(C(=O)C(F)(F)F)CC2)o1 1506431644 TWNCVMBMERAIRA-UHFFFAOYSA-N 372.343 1.639 30 50 FDEA CC1(C(=O)N2C[C@]34CCC[C@]3(C2)CN(c2ncccc2C#N)C4)COC1 1875406930 OXLFQYSSIIZDJA-WOJBJXKFSA-N 352.438 1.809 30 50 FDEA N#Cc1ccc(S(=O)(=O)NCCN2CCCC[C@H]2CO)c(Cl)c1 670472123 HDSVABUMADGPPR-ZDUSSCGKSA-N 357.863 1.337 30 50 FDEA C#CCCC1(CCNC(=O)C2=NN(c3ccc(F)cc3)[C@@H](C(N)=O)C2)N=N1 1875382314 XSQZNOAEQNKJEV-OAHLLOKOSA-N 370.388 1.328 30 50 FDEA Cc1c([C@H]2CN(CCOc3cccc(C#N)c3)C[C@@H]2C(N)=O)cnn1C 886071830 AXMZQOQBGCPVJQ-MSOLQXFVSA-N 353.426 1.180 30 50 FDEA CN(Cc1cccc(C(=O)Nc2ccc(C#N)nc2)c1)Cc1nncn1C 67650085 TYZGIEIJGYWMMB-UHFFFAOYSA-N 361.409 1.966 30 50 FDEA CC(C)C(=O)N1CCN(Cc2ccc(C#N)cc2)[C@H]2CS(=O)(=O)C[C@H]21 72429514 ACMGUJUVUXFBNK-DLBZAZTESA-N 361.467 1.024 30 50 FDEA N#Cc1c[nH]c(C(=O)NCc2cc3n(n2)CCN(C(=O)C2CCC2)C3)c1 426381384 CCSAJDQICVGFGQ-UHFFFAOYSA-N 352.398 1.155 30 50 FDEA Cc1nn(C)c(C)c1CCC(=O)N1CCN(c2ccc(C#N)cc2)C(=O)C1 82127920 NEYDHPNNGPZOGC-UHFFFAOYSA-N 365.437 1.717 30 50 FDEA C=CCOc1ccccc1CNC(=O)c1cnn(-c2ccc(=O)[nH]n2)c1C 111030028 XMHOMOLOQMUQMW-UHFFFAOYSA-N 365.393 1.759 30 50 FDEA CC(=O)N1C[C@@H](NC(=O)c2ccc(C#N)c(C)n2)CC[C@H]1C(F)(F)F 886036552 PTACFVUYCQEHBH-JSGCOSHPSA-N 354.332 1.933 30 50 FDEA COC(=O)c1cnc(N)nc1-c1ccc(B2OC(C)(C)C(C)(C)O2)cc1 170004797 UBEKXZGLAIXNQR-UHFFFAOYSA-N 355.203 1.812 30 50 FDEA Cc1nc2c(c(C(F)(F)F)n1)C[C@@H](/C(O)=N/CCn1ncnn1)CC2 328738599 HMANOEGREIDUAF-VIFPVBQESA-N 355.324 1.552 30 50 FDEA C=CCC[C@H](NC(=O)[C@H]1CCCN1C(=O)c1ccc2c(c1)OCO2)C(=O)O 262977641 UBEQUMWQZCUKMO-UONOGXRCSA-N 374.393 1.556 30 50 FDEA N#Cc1cc(F)cc(C(=O)N[C@@H]2CCN(Cc3ccccn3)C[C@H]2O)c1 426362079 SCHNPSOOPJDPGR-QZTJIDSGSA-N 354.385 1.458 30 50 FDEA COCCN1CCC[C@H](C(=O)N2CCN(c3ccc(C#N)cc3)CC2)C1 97797756 RYQSRCBKAWVGAQ-SFHVURJKSA-N 356.470 1.565 30 50 FDEA C=CCCC(=O)N1CCOC2(CCN(C(=O)C[C@@H]3CCCOC3)CC2)C1 820450770 UFDNWSCUFIQIEK-KRWDZBQOSA-N 364.486 1.989 30 50 FDEA CCc1nccn1CCC(=O)N1CCCN(c2cccc(C#N)n2)CC1 1772813921 BELOPINUSVQBKT-UHFFFAOYSA-N 352.442 1.841 30 50 FDEA C=C(C)Cn1c(=O)c2c(nc(-n3nc(C)c(C)c3C)n2CC)n(C)c1=O 12518062 BJDDEMOGUIISGG-UHFFFAOYSA-N 356.430 1.604 30 50 FDEA N#Cc1nc(C(=O)N2CCc3c(CC(N)=O)cccc3C2)ccc1Cl 1875388182 PPCRKTGRCWIENC-UHFFFAOYSA-N 354.797 1.833 30 50 FDEA COC(CNC[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@H]3C[C@@H]21)OC 230063854 QYBZORASFQWCSU-YVKNDGFWSA-N 353.459 1.722 30 50 FDEA biogenic NC(=S)C(=NNc1cccc(C(F)(F)F)c1)C(=O)N1CCOCC1 252628400 SPITXJFFQVAXGB-UHFFFAOYSA-N 360.361 1.618 30 50 FDEA C=C(C)CN1CCN(S(=O)(=O)c2cc(CC(=O)O)ccc2OC)CC1 1506406717 NASONXSDYHXQRB-UHFFFAOYSA-N 368.455 1.205 30 50 FDEA Cc1ccc(-c2nc(C#N)c(S(=O)(=O)N3CCCN(C)CC3)o2)cc1 1857799214 RHUVDHWBJLITBX-UHFFFAOYSA-N 360.439 1.848 30 50 FDEA N#CCCC1(CCC#N)S(=O)(=O)CC(c2ccccc2)CS1(=O)=O 2913750 HGHZREKIVZXDLR-UHFFFAOYSA-N 366.464 1.917 30 50 FDEA CC(C)CN1C[C@@H](C(=O)N2CCN(c3ncccc3C#N)CC2)CC1=O 65371918 AKCYKTNMEQSISE-INIZCTEOSA-N 355.442 1.106 30 50 FDEA CC(C)c1nnc([C@@H]2CN(S(=O)(=O)c3cccc(C#N)c3)CCO2)o1 328619914 GKNDTOXJLLIBRV-AWEZNQCLSA-N 362.411 1.827 30 50 FDEA CN(C)S(=O)(=O)CCNC(=O)CC1=C(c2ccccc2)CCC1=O 952967814 CTJVXHCBDPTOMD-UHFFFAOYSA-N 350.440 1.201 30 50 FDEA CN(CCN1CCCC1=O)S(=O)(=O)c1cc(C#N)ccc1OC(F)F 2325775764 GHGDIVNDQVMNAW-UHFFFAOYSA-N 373.381 1.403 30 50 FDEA C=CCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(OCC)cc2)C1 6701931 VDXPCDMCYJBHTN-AWEZNQCLSA-N 352.456 1.788 30 50 FDEA C/C(O)=N/[C@]1(c2noc(C)n2)CCN(c2nc(N)c3ccccc3n2)C1 328611718 MODVSXJGUBFSHQ-QGZVFWFLSA-N 353.386 1.985 30 50 FDEA C[C@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]34O[C@H]4C[C@@]2(C)[C@]1(O)C(=O)CO 253527832 GBDXNHBVYAMODG-GIZAASLGSA-N 372.461 1.964 30 50 FDEA C[C@H](CCN(C)C)NS(=O)(=O)c1cccc(Br)c1C#N 225835151 CYOZPXKDIZHLTB-SNVBAGLBSA-N 360.277 1.939 30 50 FDEA CC1(C)Cc2c(sc(NC(=O)N3CCN(CCO)CC3)c2C#N)CO1 20573171 KSXNGTUKJHHULE-UHFFFAOYSA-N 364.471 1.613 30 50 FDEA N#Cc1cnc(N2CCN(Cc3ccc4c(c3)OCCO4)CC2)nc1N 65396306 AEMKUJYMZIXJQL-UHFFFAOYSA-N 352.398 1.024 30 50 FDEA CCn1cc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1C#N 72166431 BKFBUKQPEAYLQZ-UHFFFAOYSA-N 358.467 1.886 30 50 FDEA C=CCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)c1ccc2c(c1)OCO2)C(=O)O 262977636 UBEQUMWQZCUKMO-KBPBESRZSA-N 374.393 1.556 30 50 FDEA C[C@H](NC(=O)[C@H]1CC(C)(C)CN1C)[C@H]1CCN(c2cncc(C#N)n2)C1 1875408522 YIZPCORHXCWDST-OFQRWUPVSA-N 356.474 1.410 30 50 FDEA C#CCCC1(CCC(=O)N2CCC(c3nnc4n3CCNC4)CC2)N=N1 2325900767 IRZOWVIGTOZICN-UHFFFAOYSA-N 355.446 1.443 30 50 FDEA C=CCn1nc(C(=O)O)c2c1CC[C@H](NC1(C(N)=O)CCCCCC1)C2 67934549 WVTFPFDASWAKJW-ZDUSSCGKSA-N 360.458 1.793 30 50 FDEA Cc1cc(-n2cccn2)ccc1CN1CCN(c2ncc(C#N)c(N)n2)CC1 65398662 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CN(Cc1nccc(N)n1)[C@H]1CCCN(/C(O)=N/CC(C)(C)C#N)CC1 328646128 SKBPMTPBOKVQDL-AWEZNQCLSA-N 359.478 1.809 30 50 FDEA C=C(C)CS(=O)(=O)N1CCN(C(=O)Cc2ccccc2Cl)CC1 331219044 IEBWVSGCLVRNHG-UHFFFAOYSA-N 356.875 1.933 30 50 FDEA COc1ccc(/C=N/n2c(=O)c(C(C)(C)C)nn3cnnc23)cc1OC 1417192 ROQOZMBTKYBIAC-DJKKODMXSA-N 356.386 1.483 30 50 FDEA C=CCOc1cccc(NC(=O)C2CCN(S(=O)(=O)N(C)C)CC2)c1 10331892 RYKRSENQCKTSHX-UHFFFAOYSA-N 367.471 1.708 30 50 FDEA O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cc([N+](=O)[O-])ccc1O)[C@H]1C=C[C@H]2C12CC2 105208930 AQLAKXNZQADAAK-VZGSVQRJSA-N 353.334 1.832 30 50 FDEA CC1(C)NC(=O)N(CCCO/N=C(/N)c2cc(F)c(F)c(F)c2)C1=O 153557432 LIWOPQOPBWGSEH-UHFFFAOYSA-N 358.320 1.461 30 50 FDEA C=CCOc1cccc(C(=O)N2CC[C@H]3[C@H](CCC(=O)N3CCN)C2)c1 216985141 RDSXSIVOLSKVQH-AEFFLSMTSA-N 357.454 1.663 30 50 FDEA CCCCn1nnnc1/N=C(\O)NC1CCN(Cc2ccncc2)CC1 48130356 DVXXIWSLJLGSBV-UHFFFAOYSA-N 358.450 1.668 30 50 FDEA COc1ccc(N/C=C2/C(=O)Oc3ccccc3C2=O)cc1-c1nn[nH]n1 824742802 XKMKDMOGAILRCD-UKTHLTGXSA-N 363.333 1.973 30 50 FDEA Cc1nc(-c2cn([C@H]3CCCN(C(=O)c4cccc(C#N)c4)C3)nn2)no1 169780959 NJEVCTUZMZZVFV-HNNXBMFYSA-N 363.381 1.986 30 50 FDEA CC(C)n1cc(C[C@H]2N=C(O)N(CCOc3ccc(C#N)cc3)C2=O)nn1 328610620 IQGJTWQYNLAWDJ-MRXNPFEDSA-N 368.397 1.477 30 50 FDEA CC(C)Nc1ncc(C(=O)N2CCN(c3ccc(C#N)cn3)CC2)cn1 97742727 ABFWZNBTASXEOS-UHFFFAOYSA-N 351.414 1.526 30 50 FDEA N#Cc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccccc3Cl)NC2=O)cc1 2325868377 XWTDFYQPULYKCF-IRXDYDNUSA-N 353.809 1.980 30 50 FDEA CCCO[C@@H]1CC[C@H](C(=O)N2CCOCC2)C[C@H]1Nc1nccnc1C#N 2356146741 SPEIKVRCWXQLCG-ZMSDIMECSA-N 373.457 1.583 30 50 FDEA C=CCN1C[C@H](C(=O)NCCc2nc(-c3cccnc3)no2)CCC1=O 220171784 LQAZXHSKVVQANR-CQSZACIVSA-N 355.398 1.215 30 50 FDEA C[C@H](C#N)NC(=O)c1sccc1S(=O)(=O)N1CCCC[C@@H]1CCO 864096884 QTVGDCXZKPOFNA-VXGBXAGGSA-N 371.484 1.316 30 50 FDEA CCc1nnc([C@@H]2CN(S(=O)(=O)c3cc(C#N)ccc3C)CCO2)o1 275348285 SVIYSWHVBXNNJT-ZDUSSCGKSA-N 362.411 1.574 30 50 FDEA C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H](NC1CCCC1)C2 14745942 ARMGQVPYHGOSLG-INIZCTEOSA-N 358.486 1.931 30 50 FDEA C[C@@H]1CN(c2nccnc2C#N)CCN1C(=O)Cc1n[nH]c2ccccc12 163569183 JFQUGQYAOLOYOP-CYBMUJFWSA-N 361.409 1.504 30 50 FDEA N#CCc1ccc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1 2842229 RJMKOSVMPJRVSS-UHFFFAOYSA-N 355.375 1.536 30 50 FDEA CC[C@H](/N=C(/O)N1CCS(=O)(=O)C[C@@H]1c1cnn(C)c1)[C@@H]1CCCO1 328640077 XCYSCUMWSRIFES-ZNMIVQPWSA-N 370.475 1.063 30 50 FDEA CCOC(=O)CN(Cc1ncccn1)C(=O)[C@H](C)Oc1cccc(C#N)c1 170603255 GOQNHFJESZTMPY-AWEZNQCLSA-N 368.393 1.707 30 50 FDEA N#CC1(C(=O)N2C[C@@H]3CC[C@H](C2)C(=O)N3Cc2ccccn2)CCOCC1 222061886 HAVVXDCTYHGWOI-WBVHZDCISA-N 368.437 1.351 30 50 FDEA C=CCn1cc(CN2CCN(c3nc(C)ccc3C(N)=O)CC2)c(C)n1 65381752 KWKVVSAZOCFZQN-UHFFFAOYSA-N 354.458 1.502 30 50 FDEA O=S1(=O)CCC[C@@H](C/N=C(/O)NC2CCN(CC(F)(F)F)CC2)C1 329290576 QQYUZRJPXQLXDI-NSHDSACASA-N 371.425 1.342 30 50 FDEA COCCN1CCC[C@]2(CCN(C(=O)c3cc(C#N)c(O)nc3C)C2)C1=O 91847530 NSKCUDFWFLBIKN-LJQANCHMSA-N 372.425 1.068 30 50 FDEA C[C@H]1CC[C@@H](C)N1[C@H](C)C(=O)N1CCN(c2nccnc2C#N)C[C@H]1C 298057765 HOXSFSWZCJROLN-QKPAOTATSA-N 356.474 1.647 30 50 FDEA CNC(=O)[C@H]1CN(Cc2cc(C#N)ccc2OC)C[C@@H]1c1cnn(C)c1 299745854 SWRIUCLETKIIHE-SJORKVTESA-N 353.426 1.262 30 50 FDEA C=CCN1C[C@@H](C(=O)NCC2(c3ccccc3)CCN(C)CC2)CC1=O 820474724 ARRINQLZMQLZTL-KRWDZBQOSA-N 355.482 1.801 30 50 FDEA N/C(=N/OCCN1C[C@@H]2CC[C@H](C1)O2)c1ccc(N2CCCCC2)nc1 170609030 XWDYSWYECMHTOW-CALCHBBNSA-N 359.474 1.572 30 50 FDEA CN1CCN(C/C(O)=N/[C@]2(Cc3ccc(Cl)cc3)CCOC2)CC1=O 328698934 HXATYAFXADQIJX-SFHVURJKSA-N 365.861 1.772 30 50 FDEA C#CCCC1(CCC(=O)NC[C@H]2CN(Cc3ccncc3)CCO2)N=N1 2325886276 BLKKQHCOYDZJIA-KRWDZBQOSA-N 355.442 1.754 30 50 FDEA Cn1ccnc(N2CCC[C@H](/N=C(/O)c3ccc4n[nH]cc4c3)C2)c1=O 328627256 FYQZBUAGFVRSSP-AWEZNQCLSA-N 352.398 1.630 30 50 FDEA COC(=O)c1cc(C#N)c(N2CCC[C@H](c3cc(=O)[nH]c(C)n3)C2)nc1C 77470545 QZVIZKKQFPISBJ-ZDUSSCGKSA-N 367.409 1.824 30 50 FDEA N#CC1(C(=O)N2C[C@H]3CC[C@@H]2CN(Cc2cscn2)C3)CCOCC1 91679209 AOYXPCADYKFSQD-GOEBONIOSA-N 360.483 1.886 30 50 FDEA C[C@]12C=CC(=O)C=C1CC[C@H]1[C@H]2C(=O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)CO 253498986 XOFYZVNMUHMLCC-QOQYEHNVSA-N 358.434 1.766 30 50 FDEA C=CCc1cc([C@@H]2N[C@](C)(C(=O)OC)[C@@H]3C(=O)N(C)C(=O)[C@H]23)ccc1OC 209807746 FUUWIIVOILXKKY-ULMVMLMRSA-N 372.421 1.231 30 50 FDEA CC1(C)OB(c2ccc(S(=O)(=O)N3CCOCC3)cc2)OC1(C)C 200975596 ZOTKDMJEHZLGRG-UHFFFAOYSA-N 353.249 1.007 30 50 FDEA in-vitro N#Cc1cc(C(=O)N2CCO[C@@H](c3ccnc(N4CCCC4)n3)C2)c[nH]1 328631213 QPSYPXOVLDPNPD-MRXNPFEDSA-N 352.398 1.490 30 50 FDEA Cc1nc(C(=O)N2CCN(C)[C@H](c3nc(C4CC4)no3)C2)ccc1C#N 284526507 DCTDPSFGONHSNX-HNNXBMFYSA-N 352.398 1.651 30 50 FDEA N#Cc1cccc(CS(=O)(=O)NC(=O)c2ccc3c(c2)CCC(=O)N3)c1 750419116 BKRBKEPQQXZFEF-UHFFFAOYSA-N 369.402 1.703 30 50 FDEA N#Cc1cc2c(nc1N1CCCN(C(=O)[C@H]3CCOC3)CC1)CCCC2 1772810287 FPOWUHUTEPKFSC-INIZCTEOSA-N 354.454 1.907 30 50 FDEA CN(C)c1nc(O)c2c(n1)[C@@]1(CCCN(c3cccc(C#N)n3)C1)CC2 1857700781 LUFQHDGXEDZEKT-IBGZPJMESA-N 350.426 1.999 30 50 FDEA Cc1cc(C)c(C#N)c(N2CCC3(CCc4c(O)nc(=N)[nH]c43)CC2)n1 1857726353 NBKDFRKMTMNLQF-UHFFFAOYSA-N 350.426 1.963 30 50 FDEA COc1cc(CN=C2NC[C@@H]3CC[C@@H](C)CN23)ccc1OCC(=O)N(C)C 2325827111 VIXKIQIYYWEQIL-ZBFHGGJFSA-N 374.485 1.722 30 50 FDEA CCn1c(N/N=C/c2ccccc2Cl)nc2c1c(=O)n(C)c(=O)n2C 3893126 KKNHPBHJPYRDTC-GIJQJNRQSA-N 360.805 1.553 30 50 FDEA C=C(C)[C@@H]1OCC[C@H]1CNC(=O)N[C@@H]1CS(=O)(=O)c2ccccc21 281604867 RUVPZLYIFRKSKE-BJJXKVORSA-N 350.440 1.795 30 50 FDEA CCN1CC[C@H]2OCCN(S(=O)(=O)c3ccc(C#N)cc3Cl)[C@H]2C1 328872799 YQNZAHNRPRBWOI-LSDHHAIUSA-N 369.874 1.695 30 50 FDEA C=CCN(CC=C)C(=O)C[C@H]1C(=O)NCCN1Cc1cccc(F)c1F 77375250 XODTXROAZJVBLJ-INIZCTEOSA-N 363.408 1.856 30 50 FDEA Cc1nc2c(c(=O)[nH]1)CCN(C(=O)c1cccc(C#CC(C)(C)O)c1)C2 71765333 YAEYRIYCWLUCIN-UHFFFAOYSA-N 351.406 1.399 30 50 FDEA Cn1cc([C@H]2[C@H](CNC(=O)c3ccc(C#N)[nH]3)CC(=O)N2C(C)(C)C)cn1 277633731 WMRVOZODKRBMBU-YVEFUNNKSA-N 368.441 1.738 30 50 FDEA C[C@]12C[C@@H]3O[C@@]34[C@@H](CCC3=CC(=O)CC[C@@]34C)[C@H]1CC[C@@]2(O)C(=O)CO 1857525793 FJCQSIDXADHVFH-WHHWDQFOSA-N 360.450 1.942 30 50 FDEA C#CCCC1(CCNC(=O)c2cn(-c3ccc4c(c3)OCCO4)nn2)N=N1 2325893701 UKUZPGHNWFZPOR-UHFFFAOYSA-N 366.381 1.734 30 50 FDEA C#CCCC1(CCC(=O)NCc2ncn(CC(=O)N(CC)C3CC3)n2)N=N1 2325900282 SEDUMTLTGJGCPI-UHFFFAOYSA-N 371.445 1.261 30 50 FDEA C=CCn1c(-c2ccc(OC)cc2)cn2cc(C(=O)NCCO)nc2c1=O 72409577 KMOCCJQUCLATFQ-UHFFFAOYSA-N 368.393 1.080 30 50 FDEA COc1ccc(-c2nc3c([nH]2)CCN(C(=O)c2ccc(C#N)nc2)C3)cn1 222821223 QRDXEEYPAZGJJO-UHFFFAOYSA-N 360.377 1.945 30 50 FDEA C=CCN1CCC[C@H]1C(=O)N1CCC(CNC(=O)Cc2cccnc2)CC1 952961130 NDJVDXYNPAJPHY-IBGZPJMESA-N 370.497 1.629 30 50 FDEA C=CCN1C[C@@H](C(=O)N2CCCN(Cc3csc(C)n3)CC2)CC1=O 1772706148 XZHSCPHPQCUEKO-HNNXBMFYSA-N 362.499 1.520 30 50 FDEA NC(=S)N/N=C(/C[C@H](C(=O)O)C1=CN[C@H]2C=CC=C[C@@H]12)c1ccccc1 169296707 JOFLZCKBVNDOMI-OMLJYXGHSA-N 368.462 1.913 30 50 FDEA CNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@]1(C#N)CC12CCOCC2 2325767724 JCZGDOPMGIFXJP-OXJNMPFZSA-N 353.422 1.396 30 50 FDEA N#Cc1ccc(N2C[C@@H](C(=O)NCC34CCN(CC3)C4)CC2=O)cc1Cl 2325802039 CYLXFRMTSPKHGZ-AWEZNQCLSA-N 372.856 1.777 30 50 FDEA CCc1cc(N2CCN(C(=O)c3ccc(C#CC(C)(C)O)o3)CC2)ncn1 223110787 DKPPLTZFIVXULH-UHFFFAOYSA-N 368.437 1.717 30 50 FDEA CCC(=O)N1C[C@H](NC(=O)c2cccc(C#N)c2)C[C@H]1C(=O)N(CC)CC 96165787 ZWVCCPLPSPIVFX-SJORKVTESA-N 370.453 1.536 30 50 FDEA COc1ccc(F)cc1[C@@H](C(=O)O)N1CCN(c2nccnc2C#N)CC1 55197832 AHPDDPGFWXOUSP-INIZCTEOSA-N 371.372 1.444 30 50 FDEA CCN1CCC[C@@H](CN(C)/C(O)=N/Cc2ccnn2C)[C@@H]1c1cnn(C)c1 328635735 UYSLQAJJPWWCON-MAUKXSAKSA-N 373.505 1.973 30 50 FDEA CN(C)c1nccc(N2C[C@@H](F)C[C@H]2CN(C)c2ccc(C#N)cn2)n1 328632247 LFZKJOKNEGHIEU-GJZGRUSLSA-N 355.421 1.862 30 50 FDEA C=C(C)COc1cccc(C(=O)N[C@H]2C[C@@H](c3nnc(CO)n3C)C2)c1 223892219 LNZWMAFGBRETBL-SHTZXODSSA-N 356.426 1.938 30 50 FDEA CCn1c(Cn2cncn2)nnc1C1CCN(c2cc(C#N)ccn2)CC1 91616650 XRQOUXFTCIVCNG-UHFFFAOYSA-N 363.429 1.588 30 50 FDEA CNC(=O)Cn1cc(-c2ccc(C(=O)N3CCC[C@H](C#N)C3)cc2)cn1 534649428 SPIBONJLHAIYLD-CQSZACIVSA-N 351.410 1.672 30 50 FDEA C#Cc1ccc(C(=O)NC[C@H]2C=C[C@@H](NC(=O)c3ncccc3N)C2)cc1 2325872093 HJQZXJAINSEDHJ-DOTOQJQBSA-N 360.417 1.750 30 50 FDEA CCCc1nnc(NC(=O)CSc2nc(N)c(C#N)cc2C#N)s1 334160846 NLEXBZGSLDDDIH-UHFFFAOYSA-N 359.440 1.942 30 50 FDEA CCN1CCN(CCCNC(=O)c2cccc(C#CC(C)(C)O)c2)CC1 952980446 XHPXDKGXTFFWRG-UHFFFAOYSA-N 357.498 1.566 30 50 FDEA CCCn1c(N/N=C/c2ccc(OC)cc2)nc2c1c(=O)n(C)c(=O)n2C 4812396 PQVYXXGIMYBLGX-YBFXNURJSA-N 370.413 1.298 30 50 FDEA CCn1cc([C@@H]2CN(S(=O)(=O)c3cccc(F)c3C#N)CCO2)cn1 328622504 IKUVTNKIHSEWJY-HNNXBMFYSA-N 364.402 1.676 30 50 FDEA CCC[C@@H]1[C@H](c2ccc(OC)cc2)C(C#N)(C#N)[C@@]2(C#N)C[C@@]1(O)NC2=O 169616639 YLKIZWGGFIUOGY-HNAWSFBYSA-N 364.405 1.961 30 50 FDEA C#CCCC1(CCC(=O)N(C)CCCn2cnc3c(N)ncnc32)N=N1 2325894921 YEUCLCMYACHVRO-UHFFFAOYSA-N 354.418 1.613 30 50 FDEA C=CCN1C(=O)/C(=C/c2ccc(O[C@H](C)C(=O)O)cc2)C(=O)NC1=S 2988833 HVBGZJIQUKXTPI-QQMDNXKGSA-N 360.391 1.351 30 50 FDEA CCO[C@@H]1C[C@H](O)C12CCN(/C(O)=N/C[C@@H]1CCCN(C(C)=O)C1)CC2 330005338 BUGNEDQQJNJUDZ-YESZJQIVSA-N 367.490 1.411 30 50 FDEA Cc1cc(N2CCCS2(=O)=O)ccc1C(=O)NC1(C#N)CCOCC1 332354791 ZIZZHSNBDZKKLB-UHFFFAOYSA-N 363.439 1.338 30 50 FDEA Cc1[nH]c(=O)c(C#N)cc1C(=O)N[C@@H](Cc1ccccn1)[C@H]1C[C@@H](O)C1 219407845 GVCCIMMAWMVVMG-NUTKFTJISA-N 352.394 1.062 30 50 FDEA CN1CC[C@@]2(CCC1=O)CN(C(=O)Nc1cccc(C#N)c1)CCN2C 91966065 HCKFGHAKQZSTOL-IBGZPJMESA-N 355.442 1.719 30 50 FDEA CS[C@H](CO)[C@H](C)Nc1ccc(C#N)cc1S(=O)(=O)NC(C)C 170602004 FTSBEJQRCLINTH-SMDDNHRTSA-N 357.501 1.769 30 50 FDEA Cc1cc(C)n(C)c(=O)c1C(=O)N1CCCN(c2ccc(C#N)cn2)CC1 1772804537 BNYZFTIZIPCZPT-UHFFFAOYSA-N 365.437 1.621 30 50 FDEA Cc1cc(C)c(C#N)c(N2CCN(C3CCN(C)CC3)[C@@H](CCO)C2)n1 107015106 GRXKXTNOQUKPHK-SFHVURJKSA-N 357.502 1.537 30 50 FDEA C[C@@H]1CN(c2ccccc2C#N)C(=O)CN1C(=O)CCc1cc(O)no1 77517147 AWQQESCIQFNIKC-GFCCVEGCSA-N 354.366 1.448 30 50 FDEA N#Cc1nccnc1N1CC[C@]2(CO[C@H](CNC(=O)C3(F)CCC3)C2)C1 1875407465 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CCOC(=O)c1ccc(F)c(CSc2nc(=O)n3ncc(C#N)c3[nH]2)c1 2325863289 CSJDQZSYNNZVJM-UHFFFAOYSA-N 373.369 1.897 30 50 FDEA CN(Cc1nccc(N)n1)[C@@H]1CCCN(/C(O)=N/Cc2ccoc2)CC1 328631513 KNJFBMQYGJSYKC-OAHLLOKOSA-N 358.446 2.052 30 50 FDEA CN(C)c1nc(O)cc([C@@H]2CCN(C(=O)c3ccc(F)c(C#N)c3)C2)n1 864835835 BPKXIBUASIUFOQ-GFCCVEGCSA-N 355.373 1.889 30 50 FDEA CC(C)(O)CCC(=O)ONCc1ccccc1CN1CCC(O)CC1 170600707 MKDYGOBSRNHRKY-UHFFFAOYSA-N 350.459 1.742 30 50 FDEA CCOC(=O)C1=C(N)Oc2ccccc2[C@@]12C(=O)N(C)C(C)=C2C(C)=O 5049988 FJCKBDJBUNUEAU-IBGZPJMESA-N 356.378 1.385 30 50 FDEA CCC[C@H]1[C@@H](c2ccc(OC)cc2)C(C#N)(C#N)[C@@]2(C#N)C[C@@]1(N)NC2=O 169364264 JQQIKQWMRUJFLZ-IXIUHKBRSA-N 363.421 1.927 30 50 FDEA CCN(CC)S(=O)(=O)c1cc(C(O)=Nc2ncn(C)n2)ccc1C 328592302 XLTWGGWXZYRKQF-UHFFFAOYSA-N 351.432 1.790 30 50 FDEA Cc1nc(=N/C(O)=N/C(C)(C)CCS(C)(=O)=O)n(-c2ccccc2)[nH]1 328596167 VQSUTBIQSLOSJG-UHFFFAOYSA-N 365.459 1.537 30 50 FDEA COc1cccc(C(=O)N2CCN(C(=O)c3ccc(C#N)nc3)CC2)c1 77376339 QLCISJARJJECQS-UHFFFAOYSA-N 350.378 1.560 30 50 FDEA C=CCN1C[C@@H]2CN(C(=O)Cc3cn(C)c4ccccc34)C[C@]2(C(=O)O)C1 96180571 GEEIXVPZAKLWDR-IIBYNOLFSA-N 367.449 1.752 30 50 FDEA CCc1cc(C#N)c(NC(=O)CCN2C(=O)[C@@H]3[C@H]4CC[C@@H](O4)[C@@H]3C2=O)s1 266701476 YDUBLURAAKEBPV-GBOPCIDUSA-N 373.434 1.673 30 50 FDEA CO[C@]1(C(F)(F)F)C[C@H](CSc2nc(=O)n3ncc(C#N)c3[nH]2)C1 2325797333 AXGZBUFGODYVEI-OGXFKERWSA-N 359.333 1.739 30 50 FDEA CN(C)C(=O)C1(C(=O)N2CCCN(Cc3ccc(C#N)cc3)CC2)CC1 225702822 VCMZDRXOQMXACC-UHFFFAOYSA-N 354.454 1.461 30 50 FDEA N#Cc1cnc(N2CCN(Cc3cccc4nsnc34)CC2)nc1N 65526364 FJGXKNPVDZRNOB-UHFFFAOYSA-N 352.427 1.257 30 50 FDEA C=CCn1c(-c2cc(C)oc2C)cn2cc(C(=O)NC[C@@H](C)O)nc2c1=O 72428010 XOAAWNMDKXWFMQ-LLVKDONJSA-N 370.409 1.669 30 50 FDEA Cc1nc[nH]c(=NCC23CC(NC(=O)[C@@H]4C[C@@H]4F)(C2)C(C)(C)O3)c1C#N 1875408307 SMFBKHVRDBVPIP-HXQJMPESSA-N 359.405 1.045 30 50 FDEA COc1cc(/C=N/NC(N)=S)ccc1OCC(=O)N1CCCCC1 1194515 NLODUAMYONHQNH-VCHYOVAHSA-N 350.444 1.254 30 50 FDEA Cc1noc(-c2cn(C3CCN(C(=O)c4cccc(C#N)c4)CC3)nn2)n1 169777297 NVJZRZQYCMCXJT-UHFFFAOYSA-N 363.381 1.986 30 50 FDEA CN(Cc1nccc(N)n1)[C@@H]1CCCN(/C(O)=N/CCn2cccc2)CC1 328629087 HXQPQKRCDXEPDG-MRXNPFEDSA-N 371.489 1.761 30 50 FDEA O/C(=N/CCn1ccnc1)N1CCO[C@H](c2ccnc(N3CCCC3)n2)C1 328625741 KYMASXFQXPICSC-INIZCTEOSA-N 371.445 1.261 30 50 FDEA N#Cc1c[nH]c(C(=O)N[C@@H]2CCOC[C@H]2Oc2ccc(C(=O)O)cc2)c1 218687660 OZAQMRNATWJTCU-GDBMZVCRSA-N 355.350 1.551 30 50 FDEA Cc1[nH]c(CN2CCn3nc([C@H](O)c4nccn4C)cc3C2)cc1C#N 221440727 TXTLNOVXKQZTFO-KRWDZBQOSA-N 351.414 1.222 30 50 FDEA C[C@H]1C[C@@]1(C#N)C(=O)N1CCC(c2nccc(N3CCOCC3)n2)CC1 952891565 GDFNIOXHTJZVRO-LIRRHRJNSA-N 355.442 1.569 30 50 FDEA C=CCC1(C(=O)N[C@@H](C)C(=O)NC)CCN(C(=O)OC(C)(C)C)CC1 1875278512 GLVYEJAJUNSCSG-ZDUSSCGKSA-N 353.463 1.831 30 50 FDEA Cn1c(CN2CCOCC2)nnc1SCC(=O)Nc1ccccc1C#N 15019867 VKQLOMKUUKTDGC-UHFFFAOYSA-N 372.454 1.250 30 50 FDEA CN1CCC[C@]2(CCCN2S(=O)(=O)c2ccc(C#N)cc2Cl)C1=O 2356152677 VNVSQKFEWJFWEV-INIZCTEOSA-N 367.858 1.987 30 50 FDEA C=CCn1c(=O)c2c(nc3n(-c4ccccc4OC)c(C)cn23)n(C)c1=O 4250612 QZBCTAXAJUXYBO-UHFFFAOYSA-N 365.393 1.642 30 50 FDEA N#Cc1ccc(N2CCC[C@@H](N3CCN4C(=O)N=C(O)[C@@H]4C3)C2=O)cc1 329471125 ZHYVGIIEHFIJGE-CABCVRRESA-N 353.382 1.130 30 50 FDEA Cc1ncccc1OC1(C(=O)O)CCN(c2ncc(C#N)c(N)n2)CC1 72438168 GYXORIIXQOQSFI-UHFFFAOYSA-N 354.370 1.137 30 50 FDEA C[C@H]1CN(c2ccccc2C#N)C(=O)CN1C(=O)c1ccc2nonc2c1 82093060 AEVPRHMBIBBRQT-LBPRGKRZSA-N 361.361 1.972 30 50 FDEA N#Cc1cc(C#N)c(SCC(=O)Nc2ccc(C(=O)O)cc2)nc1N 216282498 KXEKYGXTGPXWSG-UHFFFAOYSA-N 353.363 1.836 30 50 FDEA C=CCN(CC=C)C(=O)C[C@H]1C(=O)NCCN1Cc1ccc(F)c(F)c1 55060713 UGIGXBVVJZSBPN-KRWDZBQOSA-N 363.408 1.856 30 50 FDEA CCN1CCNC(=O)[C@@H]1CC(=O)N1CCC(C#N)(c2ccccc2)CC1 20915482 ZSNOWPRAXXNBND-KRWDZBQOSA-N 354.454 1.281 30 50 FDEA O=c1c2ccccc2nnn1C/C(O)=N/[C@H]1CCCN(CC(F)(F)F)C1 329177996 NAOBSCXSGSIFMH-NSHDSACASA-N 369.347 1.775 30 50 FDEA CN(CC#N)C(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 225531402 XMWWTNDHFMUZHM-UHFFFAOYSA-N 355.847 1.723 30 50 FDEA C=CCn1c(SC[C@H]2CCCS(=O)(=O)C2)nnc1C1CCNCC1 426667101 PYSZGUBIVAYRJY-CYBMUJFWSA-N 370.544 1.848 30 50 FDEA CCOC(=O)C(C(=O)OCC)=C(N)N/N=C/c1ccc(SC)cc1 4653732 NOLLFNKWUBLVOU-VCHYOVAHSA-N 351.428 1.629 30 50 FDEA CC(C)NC(=O)[C@@H]1C[C@@H](N)CN1C(=O)CC1=C(c2ccccc2)CCC1=O 67855674 MRYSJWZBPGVPQG-QAPCUYQASA-N 369.465 1.646 30 50 FDEA CCCNC(=O)c1c(/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)cnn1C 2798077 BOPSEGOIYWBHNT-CNHKJKLMSA-N 359.342 1.947 30 50 FDEA N#Cc1cccnc1N1CCCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 55740430 LDTYWXOOEYPRPC-SFHVURJKSA-N 364.405 1.832 30 50 FDEA CC(C)C[C@H]1CN(C)C(=NCCOc2ccc(S(C)(=O)=O)cc2)N1 1875328592 AHVPVTAFXAYZJI-AWEZNQCLSA-N 353.488 1.775 30 50 FDEA C[C@H](c1ccncc1)N1CCC(/N=C(/O)N2CC[C@](F)(CO)C2)CC1 328706686 PSUNRWJWHFJGOX-RDTXWAMCSA-N 350.438 1.927 30 50 FDEA C[C@H](OC(=O)[C@H]1CS[C@]2(C)CCC(=O)N12)C(=O)Nc1cccc(C#N)c1 245285902 ZNAZODRCMKJYMN-UCMVZMLTSA-N 373.434 1.882 30 50 FDEA CCc1nc(N2C[C@H](C3CC3)[C@@H](NC(=O)C3(C#N)CCOCC3)C2)no1 91645405 PMXDUTYROQLIMQ-KGLIPLIRSA-N 359.430 1.283 30 50 FDEA C=CCN(C)c1nc(C)nc2c1CCN(Cc1cnc(OC)nc1)CC2 72417803 DHALVCLYEWLKMO-UHFFFAOYSA-N 354.458 1.807 30 50 FDEA N#Cc1ccc(CNC(=O)CN2CC[C@@](O)(c3ccc(F)cc3)C2)cc1 374902353 YCRDMTJCVNKXFR-FQEVSTJZSA-N 353.397 1.907 30 50 FDEA Cn1nc(C(=O)O)c2c1CCN(Cc1ccc(C#CC(C)(C)O)s1)C2 828571147 STTZZPYAEKRBQM-UHFFFAOYSA-N 359.451 1.861 30 50 FDEA N#Cc1ccc(=N[C@H]2CCO[C@@H]2C2CCN(C(=O)c3cc[nH]n3)CC2)[nH]c1 1857528736 UJRPDGLWRKOFFO-MAUKXSAKSA-N 366.425 1.220 30 50 FDEA N#CC1(CS(=O)(=O)N2CCN(C(=O)c3cccc(Cl)c3)CC2)CC1 164478495 YAXAJIVGANILHM-UHFFFAOYSA-N 367.858 1.731 30 50 FDEA O=C(C[n+]1ccc(C(=O)c2ccc(-c3ccccc3)cc2)cc1)NCCO 2597813 IOAGFSCXHXMDKH-UHFFFAOYSA-O 361.421 1.981 30 50 FDEA CC(=O)C1=C(O)C(=O)N(CCN2CCNCC2)[C@@H]1c1ccccc1Cl 22790972 AKLDENQIGYRSPJ-MRXNPFEDSA-N 363.845 1.530 30 50 FDEA CCNC(=S)N/N=C/c1ccc(OC)c(Cn2cc([N+](=O)[O-])cn2)c1 20375629 WUQHXHZHQLBOBJ-REZTVBANSA-N 362.415 1.666 30 50 FDEA COC(=O)[C@]1(C#N)[C@H](c2ccsc2)[C@@H](C(N)=O)N2C=C(C(C)=O)C=C[C@@H]21 239306245 GPSGUKDGQLYUDT-BSXFFOKHSA-N 371.418 1.095 30 50 FDEA C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@H]1CC[C@]2(O)[C@@H](O)CO 257345429 AWWCEQOCFFQUKS-GGTXOSAVSA-N 364.482 1.573 30 50 FDEA Cn1nnc(CNC(=O)C2(C)CCN(c3ccc(Cl)cc3C#N)CC2)n1 370571860 JFGZHTYWWKZVKL-UHFFFAOYSA-N 373.848 1.658 30 50 FDEA Cc1cc(C)c(C#N)c(-c2cccc(C(=O)NCCNS(C)(=O)=O)c2)n1 426383688 AIHISORPOZMZLS-UHFFFAOYSA-N 372.450 1.516 30 50 FDEA C=CCn1cc(CN2CCN(Cc3ccc4c(c3)OCO4)C(=O)C2)c(C)n1 55108818 MITVBTIEJICNIQ-UHFFFAOYSA-N 368.437 1.951 30 50 FDEA Cn1cnnc1C1CCN(C(=O)c2cccc(C#CC(C)(C)O)c2)CC1 65411003 AROXRXDGYOXFBR-UHFFFAOYSA-N 352.438 1.957 30 50 FDEA C=CCN(CC=C)C(=O)C[C@@H]1C(=O)NCCN1Cc1ccc(OC)c(C)c1 15074601 DOTXOUDQRRKMDK-GOSISDBHSA-N 371.481 1.895 30 50 FDEA C=C(C)Cn1c(N/N=C(\C)c2ccccc2O)nc2c1c(=O)[nH]c(=O)n2C 6014785 DALRYOOGIDRFCP-SRZZPIQSSA-N 368.397 1.541 30 50 FDEA Cc1cc(C)nc(N=C(O)N2C[C@H](N(C)Cc3nnc(C)o3)[C@H](O)C2)c1 328635804 NPLWWWFRKNQSLJ-UONOGXRCSA-N 360.418 1.112 30 50 FDEA C=CCC[C@@H](NC(=O)CCc1ccc(S(=O)(=O)NC)cc1)C(=O)O 262820068 DXJQIUIZCAQDIX-CQSZACIVSA-N 354.428 1.063 30 50 FDEA Cn1cnnc1C[C@]1(O)CCCN(C(=O)CCc2ccc(C#N)cc2)C1 886095504 YLCKVOUBRNAHFR-LJQANCHMSA-N 353.426 1.216 30 50 FDEA NC(N)=NS(=O)(=O)c1ccc(N/C=C\C(=O)c2ccc(F)cc2)cc1 97840682 XGVVTNSFFIIEPV-KTKRTIGZSA-N 362.386 1.596 30 50 FDEA C=CCN1CC[C@H](CNC(=O)c2ccc(-c3cc(=N)[nH]c(=N)[nH]3)cc2)C1 534647165 BOHFQEMGXGUSAY-CYBMUJFWSA-N 352.442 1.206 30 50 FDEA CCNC(=O)CCCC(=O)N1CCN(C(=O)c2ccc(C#N)cc2)CC1 2325868051 NLEWCSRDHWNRLO-UHFFFAOYSA-N 356.426 1.149 30 50 FDEA Cc1nn(CC(=O)NC2CCN(c3ncccc3C#N)CC2)c(C)c1C 67973821 JTJMRUISKXEWGC-UHFFFAOYSA-N 352.442 1.860 30 50 FDEA Cc1cc(C)c(C#N)c(NCc2cc3n(n2)CCCN(S(C)(=O)=O)C3)n1 82109696 VHTNOJSUNJDHFT-UHFFFAOYSA-N 374.470 1.544 30 50 FDEA C#CCCC1(CCNC(=O)[C@H](C(C)C)N2C(=O)c3ccncc3C2=O)N=N1 2325900379 WGGKAZCOSKSTOX-HNNXBMFYSA-N 367.409 1.784 30 50 FDEA N#Cc1cc2c(=O)n(CCc3nc(-c4ccccc4)no3)ccc2[nH]c1=O 67833646 GMZCDOBKXWADCB-UHFFFAOYSA-N 359.345 1.854 30 50 FDEA CCCCN/C(O)=N/S(=O)(=O)c1c(C(=O)O)n(C)c2ccccc12 71770029 IAVSQWKWGYHOIN-UHFFFAOYSA-N 353.400 1.869 30 50 FDEA C=CCC[C@@H](NC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C(=O)O 262781647 BBWUBWZEJKRPSU-GXTWGEPZSA-N 374.393 1.346 30 50 FDEA CC(C)(O)C#Cc1ccc(C(=O)NCc2nc(O)c3ccccc3n2)o1 952989657 RPXQHLXZEZVAIJ-UHFFFAOYSA-N 351.362 1.981 30 50 FDEA N#Cc1c(-c2cc(Br)cs2)c2c(=O)[nH]c(=O)[nH]c2[nH]c1=O 5323037 TUFYNMJVQCRUTL-UHFFFAOYSA-N 365.168 1.267 30 50 FDEA C#CCCC1(CCNC(=O)[C@@H](C(C)C)N2C(=O)c3ccncc3C2=O)N=N1 2325900380 WGGKAZCOSKSTOX-OAHLLOKOSA-N 367.409 1.784 30 50 FDEA CC(=O)N1CCc2[nH]cnc2C12CCN(C(=O)c1ccccc1C#N)CC2 92062308 FFXCSTMVISPSPK-UHFFFAOYSA-N 363.421 1.817 30 50 FDEA N#C[C@@H]1CN(S(=O)(=O)N2CCC[C@@H]2c2cc(F)ccc2F)CCO1 2325782861 KZZHJWRWPKIVLY-IUODEOHRSA-N 357.382 1.571 30 50 FDEA N#Cc1ccc(S(=O)(=O)NC(=O)[C@H]2C[C@H]3CC[C@H]2O3)c(C(F)(F)F)c1 225387879 WRKMDOZRDXNHNC-JFGNBEQYSA-N 374.340 1.949 30 50 FDEA COc1nccc(N2CCN(Cc3ccc(C)o3)[C@H](CCO)C2)c1C#N 106945593 YTIRFAKSNDGOOH-OAHLLOKOSA-N 356.426 1.937 30 50 FDEA C=CCc1cc(C(=O)N2CCC3(CC2)C(=O)NCCCN3C)ccc1OC 221287578 GGYOWBZBNMMOCB-UHFFFAOYSA-N 371.481 1.850 30 50 FDEA CC1=C[C@@H]2[C@H](CC[C@]3(CO3)[C@H](O)[C@@H]3[C@H](O)[C@H](C)C[C@]3(O)C1=O)C2(C)C 1077993037 VEFQDSXSELSHMX-XMPUPALISA-N 350.455 1.446 30 50 FDEA biogenic C=CCn1c(=O)c2c(nc3n2[C@H](C)C(C)=NN3CCC(C)C)n(C)c1=O 10335197 DHGYUNBTCNBMQF-CYBMUJFWSA-N 358.446 1.886 30 50 FDEA C=CCN1C[C@H](C(=O)N2CCN(Cc3ccccc3C#N)CC2)CC1=O 65385255 OOSZJIRRHWEEMX-GOSISDBHSA-N 352.438 1.237 30 50 FDEA CN(Cc1nccc(N)n1)[C@H]1CCCN(/C(O)=N/CCn2cccc2)CC1 328629086 HXQPQKRCDXEPDG-INIZCTEOSA-N 371.489 1.761 30 50 FDEA C=CCN1CCN(c2nc(-c3cccnc3)nc3c2CCNCC3)CC1 72438843 CJNODOYGKYVWAU-UHFFFAOYSA-N 350.470 1.535 30 50 FDEA C=CCN1CC[C@@]2(CCC1=O)CN(CC(=O)Nc1ccccc1)CCN2C 91468356 SJYMCCJHLFSXEB-NRFANRHFSA-N 370.497 1.810 30 50 FDEA N#Cc1ccc(N2CCC(C(=O)N[C@@H]3CCn4nccc4C3)CC2)nc1 1875286485 UMTBRJRNAHJCDY-MRXNPFEDSA-N 350.426 1.497 30 50 FDEA C=C1CC[C@H]2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@H]1CC=C1C(=O)OC[C@@H]1O 1857578899 BOJKULTULYSRAS-YDWUEFBCSA-N 350.455 1.963 30 50 FDEA C=C(C)Cn1c(=O)c2c(nc3n(-c4ccccc4O)c(C)cn23)n(C)c1=O 9059955 YBKVPUDHXVKEAH-UHFFFAOYSA-N 365.393 1.729 30 50 FDEA C[C@@H](CCN(C)C)NS(=O)(=O)c1cccc(Br)c1C#N 225835171 CYOZPXKDIZHLTB-JTQLQIEISA-N 360.277 1.939 30 50 FDEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(=O)C[C@H]2c1cccc(OC)c1OC 101992427 JCMCWRLKMVFZDA-PKWAYOAASA-N 373.405 1.960 30 50 FDEA CN(Cc1nccc(N)n1)[C@H]1CCCN(C(O)=Nc2ccccn2)CC1 328653502 WWZBMWNGYOZNFK-AWEZNQCLSA-N 355.446 1.986 30 50 FDEA O=C1C[C@@]2(CCN(C(=O)CC3=C(c4ccccc4)CCC3=O)C2)C(=O)N1 82134317 BFWWQQLIJOWJPU-HXUWFJFHSA-N 352.390 1.458 30 50 FDEA O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1cc([N+](=O)[O-])ccc1O 239203478 SKYKGDXCMYRMOX-OBPPPDSMSA-N 353.334 1.687 30 50 FDEA N#Cc1ncn(C2CCN([C@@H]3CCN(c4ccccc4F)C3=O)CC2)n1 373405308 NTMLKIBWOZFKKS-MRXNPFEDSA-N 354.389 1.731 30 50 FDEA Cn1cnnc1C[C@@]1(O)CCCN(C(=O)CCc2ccc(C#N)cc2)C1 886095503 YLCKVOUBRNAHFR-IBGZPJMESA-N 353.426 1.216 30 50 FDEA CN1CCC[C@H]1C(=O)N1CCCN(Cc2ccc(C#CCO)cc2)CC1 1800412037 UXZYNKPFGVPJNL-FQEVSTJZSA-N 355.482 1.159 30 50 FDEA Cc1nc2ccc(C(=O)N3CCCN(c4nccnc4C#N)CC3)cc2[nH]1 1772808904 FCIPIAXWBGEZOK-UHFFFAOYSA-N 361.409 1.886 30 50 FDEA O=C(C#Cc1ccccc1)N1CCC[C@H](CCC(=O)N2CCOCC2)C1 15077656 ARNXKZUQWDZLNU-LJQANCHMSA-N 354.450 1.916 30 50 FDEA CNC(=O)c1cc(NC(=O)[C@@]2(C#N)C[C@H]2C(F)(F)F)cc(C(=O)NC)c1 2325872716 KUIKZJTTZVLQDT-IAQYHMDHSA-N 368.315 1.436 30 50 FDEA O=C(Cn1ccc(C(F)(F)F)n1)N1N=C(C(F)F)C[C@]1(O)C(F)F 6943639 HDMROOATCMFUPZ-JTQLQIEISA-N 362.205 1.709 30 50 FDEA CCNC(=O)CCCC(=O)N1CCN(C(=O)c2cccc(C#N)c2)CC1 2325867376 UGWNIDGHUKNKOT-UHFFFAOYSA-N 356.426 1.149 30 50 FDEA C#CCCC1(CCC(=O)N2C[C@H](C)[C@H](N3CCCN(C(C)=O)CC3)C2)N=N1 2325892490 OXQFHMTVQSGLBV-FUHWJXTLSA-N 373.501 1.743 30 50 FDEA Cn1nc([C@@H]2CCCN(C(=O)C3(C#N)CC3)C2)n(-c2ccccc2)c1=O 67673505 GYIOVHRVWRTXDI-CQSZACIVSA-N 351.410 1.581 30 50 FDEA O=C(O)c1ccc(/C=N/NC(=S)N/N=C/c2ccc(C(=O)O)cc2)cc1 4653835 DWUXJRFSJJUZET-VNIJRHKQSA-N 370.390 1.915 30 50 FDEA CS(=O)(=O)N(C1CCC1)[C@@H]1CCCN(/C(O)=N/C[C@H]2CCOC2)CC1 328636187 NXMDHXNSORGRNL-GDBMZVCRSA-N 373.519 1.606 30 50 FDEA CNC(=O)c1ccn([C@H]2CCCN(Cc3cc(C#N)ccc3OC)C2)n1 328628658 HLKJIASPZZOVLT-INIZCTEOSA-N 353.426 1.960 30 50 FDEA C=CCN1CC2(CCC1=O)CCN(C[C@H]1CCCS(=O)(=O)C1)CC2 92028854 BAOUCICDVKBBBS-MRXNPFEDSA-N 354.516 1.702 30 50 FDEA Cc1c(CC(=O)N[C@H]2CCCN(O)C2=O)nnn1-c1cccc(Cl)c1 1875266968 KZUUINVRBSQBDR-ZDUSSCGKSA-N 363.805 1.268 30 50 FDEA Cc1c(CN2C[C@H]3COC[C@@H]2CN(C(=O)c2ccco2)C3)cc(C#N)n1C 1772707829 ZREJOZSVPROBMS-QAPCUYQASA-N 368.437 1.771 30 50 FDEA NC(N)=NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1 4535566 WJCOJNWWEJFGGL-UHFFFAOYSA-N 352.803 1.554 30 50 FDEA COCCC(=O)N1C[C@@H](N=c2[nH]c3c(cc2C#N)c(C)nn3C)C[C@H]1C 1875338993 SFLBWTLXKAUMIJ-RISCZKNCSA-N 356.430 1.008 30 50 FDEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(=O)C[C@@H]2c1ccc2c(c1)OCO2 13519186 UXEIMEAPZOWINK-RDGWCUKFSA-N 357.362 1.671 30 50 FDEA CC1(C)CC(=O)C(=CNCCc2ccc(S(N)(=O)=O)cc2)C(=O)C1 100559471 NERHZJDVYLTFCR-UHFFFAOYSA-N 350.440 1.308 30 50 FDEA CN(C)C(=O)C[C@@H](O)c1cc2n(n1)CCN(Cc1cccc(C#N)c1)C2 220546319 YYHJJLZQZMQJAL-GOSISDBHSA-N 353.426 1.282 30 50 FDEA Cc1c(C(=O)Nc2nc3ccc(C#N)cc3n2C)nnn1-c1cnn(C)c1 2325865598 IOUAPRNJVISYPJ-UHFFFAOYSA-N 361.369 1.320 30 50 FDEA C(=N\Nc1cc(N2CCOCC2)nc(N2CCOCC2)n1)\c1ccccc1 32593053 CZGWXYLLXFDESJ-HKWRFOASSA-N 368.441 1.596 30 50 FDEA Cc1nn(CCC(=O)O)c(C)c1-c1cc(-c2cnn(C)c2)c(C#N)c(N)n1 71762231 GMXLTUFNHKNESI-UHFFFAOYSA-N 365.397 1.891 30 50 FDEA C[C@@H]1Cc2ccccc2N1C(=O)CN1CCC(n2cnc(C#N)n2)CC1 369389889 UICYMXLZBKVOIS-CQSZACIVSA-N 350.426 1.764 30 50 FDEA C=CCn1c(-c2cccs2)cn2cc(C(=O)NCCN(C)C)nc2c1=O 72457799 HQOVRJCYYPIZNK-UHFFFAOYSA-N 371.466 1.702 30 50 FDEA C=CCOc1cccc(NC(=O)NC[C@@H]2CN(S(C)(=O)=O)CCO2)c1 97717463 PYGWOYZNUGJTOW-OAHLLOKOSA-N 369.443 1.033 30 50 FDEA CS(=O)(=O)C[C@H]1CCCN(/C(O)=N/Cc2noc3c2CCCC3)C1 330294973 IZACMTAIJUPCNI-LBPRGKRZSA-N 355.460 1.724 30 50 FDEA CCc1nnc([C@H]2CN(S(=O)(=O)Cc3cccc(C#N)c3)CCO2)o1 275228361 CVTTWDKCMDIKSP-CQSZACIVSA-N 362.411 1.407 30 50 FDEA C=C(C)CNCc1ccc(OC[C@H](O)CN2CCC(O)CC2)c(OC)c1 12710336 SNHJTFVCVLOWPJ-GOSISDBHSA-N 364.486 1.557 30 50 FDEA N#Cc1ccc(N2CCN(C(=O)c3csc(NC4CC4)n3)CC2)nc1 269212157 RRMOHDODXZPJFR-UHFFFAOYSA-N 354.439 1.946 30 50 FDEA CC1(C)C(c2ccco2)=[N+]([O-])[C@@]2(CCCCC/C2=N\NC(N)=S)N1O 5059285 VRCKGSTUOLAVEP-IQFISFIMSA-N 365.459 1.912 30 50 FDEA C=CCN(CC=C)C(=O)C[C@H]1C(=O)NCCN1Cc1ccc(OC)c(C)c1 15074600 DOTXOUDQRRKMDK-SFHVURJKSA-N 371.481 1.895 30 50 FDEA Cc1nc(C(=O)N(C)C)nc(N2CC[C@@H](Nc3cccc(C#N)n3)C2)c1C 1857528711 JTYCHOJNJVSUHJ-OAHLLOKOSA-N 365.441 1.753 30 50 FDEA C[C@@H]1O[C@H](C)Cc2c(C(=O)N3CCN(c4cnccc4C#N)CC3)n[nH]c21 1857529712 BVIAQEKREOWMPC-OLZOCXBDSA-N 366.425 1.661 30 50 FDEA COC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@]1(C#N)CC12CCOCC2 2325767229 GCNCBVCXZYFUQR-OXJNMPFZSA-N 354.406 1.823 30 50 FDEA N#CC1=c2/c(=C/c3ccco3)c(N)c(C#N)n2C(=O)[C@H](c2ccco2)S1 2872112 QEPPUHYZUQCAMN-ZBZNSMLMSA-N 362.370 1.717 30 50 FDEA N#CCCn1ncc(C(=O)NC[C@H]2CN3CCN2CC3)c1-c1ccccc1 428524301 UJGNGJKRPXDSMH-KRWDZBQOSA-N 364.453 1.193 30 50 FDEA COCCN1CC[C@@]2(CCC1=O)CN(c1cccc(C#N)n1)CCN2C 91950641 RVKDXTMHEWKVAX-IBGZPJMESA-N 357.458 1.103 30 50 FDEA Cn1cc([C@@H]2CN(S(=O)(=O)c3ccc(Cl)cc3C#N)CCO2)cn1 267584912 ZYRYHZGUYQCGQC-AWEZNQCLSA-N 366.830 1.707 30 50 FDEA C=CCNC(=O)c1cccc(S(=O)(=O)NC[C@H]2CC(CC)=NO2)c1 95351974 RGSXDBJOPGMOSX-CQSZACIVSA-N 351.428 1.436 30 50 FDEA C#CCCC1(CCC(=O)N(C)[C@@H]2CS(=O)(=O)C23CCOCC3)N=N1 1875368750 NPPPBYLVJKDHFF-CYBMUJFWSA-N 353.444 1.147 30 50 FDEA C=CCN1C[C@@H]2CN(S(=O)(=O)c3cccc(C)c3)C[C@]2(C(=O)O)C1 91781485 JEVPKTCCJXCICU-RHSMWYFYSA-N 350.440 1.188 30 50 FDEA COc1cc([C@H]2NC(=S)NC(C)=C2C(C)=O)ccc1O[C@H](C)C(=O)O 5027736 HGIPQVZBQCEDCA-MEBBXXQBSA-N 364.423 1.929 30 50 FDEA C=CCN1C(=O)/C(=C/c2ccc(O[C@@H](C)C(=O)O)cc2)C(=O)NC1=S 2988831 HVBGZJIQUKXTPI-YWEFTTLKSA-N 360.391 1.351 30 50 FDEA COCC(=O)N1CCC[C@@H](C(=O)N2CCN(c3ccc(C#N)cc3)CC2)C1 95361626 VWJNDGXVLVMFEZ-QGZVFWFLSA-N 370.453 1.092 30 50 FDEA C=CCn1c(SCC(=O)NCCCO)nc2sc(C)c(C)c2c1=O 2083102 SMKBROLEMDVSQL-UHFFFAOYSA-N 367.496 1.852 30 50 FDEA CN(C)c1nc(O)cc(CN(C)[C@@H]2CCN(/C(O)=N/[C@@H]3C=CCCC3)C2)n1 328632225 LENJAVYHTNUDEJ-GDBMZVCRSA-N 374.489 1.777 30 50 FDEA N#Cc1ccc(O[C@@H]2CCOC[C@H]2NC(=O)CCCn2cccn2)cc1 223554783 BPOYOPKXEXEMJN-QZTJIDSGSA-N 354.410 1.888 30 50 FDEA CN1CCN(C[C@H]2CCCN(S(=O)(=O)c3ccccc3C#N)C2)CC1 367661613 RVEUBIJSESKFGV-MRXNPFEDSA-N 362.499 1.206 30 50 FDEA N#Cc1ccc(CN2CC[C@H](NC(=O)CC3(O)CCCCC3)C2=O)cc1 191066234 GSEYLMHJVHBZOK-KRWDZBQOSA-N 355.438 1.861 30 50 FDEA O=C1[C@H]2[C@H](C(=O)N1/N=C/c1cc([N+](=O)[O-])c(O)cc1O)[C@H]1C=C[C@H]2C12CC2 105209565 RFANXZJDXURZHL-RJQCKBHNSA-N 369.333 1.537 30 50 FDEA Cc1c(CNC(=O)N2CCN(c3cccc(F)c3C#N)CC2)cnn1C 122185024 LODCFHNNKXNJBP-UHFFFAOYSA-N 356.405 1.771 30 50 FDEA C#CCCC1(CCC(=O)N2C[C@H](C(=O)O)C[C@H](c3cnn(C)c3)C2)N=N1 952876864 ZNQIUWOIAVQMRR-UONOGXRCSA-N 357.414 1.793 30 50 FDEA N#Cc1ccc(C(=O)N[C@H]2CCOC[C@@H]2Oc2ccc(CO)cc2)cn1 1565511564 IQPPSEPMVVWFGU-ROUUACIJSA-N 353.378 1.412 30 50 FDEA C=CCN([C@]1(C)CCS(=O)(=O)C1)S(=O)(=O)c1cnn(CCC)c1 1506425386 MCSCUAXUBUPMOP-CQSZACIVSA-N 361.489 1.047 30 50 FDEA COC(=O)C1=C(C(=O)c2ccccc2)[C@H](c2ccccc2)n2nnnc2N1 13132373 NFMDJVJJFIMHEN-INIZCTEOSA-N 361.361 1.998 30 50 FDEA C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO 13540519 JYGXADMDTFJGBT-VWUMJDOOSA-N 362.466 1.782 30 50 FDEA aggregator,endogenous,fda Cc1nc(O)c(C#N)cc1-c1nc(C2CCOCC2)nn1-c1cnn(C)c1 2100482839 CDFDLRVPHPEYHT-UHFFFAOYSA-N 365.397 1.843 30 50 FDEA Cc1nc[nH]c1[C@@H]1c2nc[nH]c2CCN1Cc1cc(C#CCO)cs1 67856747 ITOMCBXCDQUDKA-GOSISDBHSA-N 353.451 1.994 30 50 FDEA COc1nccc(N2CCC(n3cc(C(=O)NC4CC4)nn3)CC2)c1C#N 67934357 CJNJXXJXQSSYBA-UHFFFAOYSA-N 367.413 1.287 30 50 FDEA CCC#CCN1C[C@@H](NC(=O)c2ccnc(CC)c2)C[C@H]1C(=O)NCC 96165607 JUPAZJULCTVBHB-ROUUACIJSA-N 356.470 1.366 30 50 FDEA C#CCCC1(CCC(=O)NCc2ccc([C@@]3(C)NC(=O)NC3=O)cc2)N=N1 2325894724 KQCJWSZTWRXPPP-GOSISDBHSA-N 367.409 1.713 30 50 FDEA CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)c1cnc2[nH]c(=O)[nH]c2c1 241774177 RNSKGHVHEIRPDZ-UHFFFAOYSA-N 364.409 1.327 30 50 FDEA C[C@H]1C[C@H](S(=O)(=O)N(CCN(C)C)Cc2cccc(C#N)c2)CCO1 295449443 PKJAHCHNDUCRDO-MAUKXSAKSA-N 365.499 1.819 30 50 FDEA N#Cc1ccc(C(=O)NCc2cc3n(n2)CCN(C(=O)C2CCC2)C3)cc1 299799898 VOWIWYAPECNHCX-UHFFFAOYSA-N 363.421 1.827 30 50 FDEA C=CCn1cc(C(=O)N(Cc2nccs2)[C@H]2CC23CCNCC3)nn1 952887221 KZEXTIDRYHMBKC-AWEZNQCLSA-N 358.471 1.705 30 50 FDEA CCCO[C@@H]1CCCN(/C(O)=N/C[C@@H]2CCN(S(C)(=O)=O)C2)CC1 328727778 GMVBYQLPIHGNHP-LSDHHAIUSA-N 361.508 1.463 30 50 FDEA Cc1nc(Cn2nnc(N=C(O)c3cc(C(C)(C)C)nn3C)c2C)no1 328906930 LDBGLXSISXISPA-UHFFFAOYSA-N 358.406 1.994 30 50 FDEA CCN1CCOC[C@@H]1/C(O)=N/C[C@@H](c1cccc(F)c1)N1CCOCC1 329086142 UNUUBDFRXWHOCD-ZWKOTPCHSA-N 365.449 1.876 30 50 FDEA COC[C@@H]1[C@@H](NS(=O)(=O)c2ccc(C#N)cc2Cl)[C@@H]2CCO[C@@H]21 223142676 VFSMMVJCXUCNLD-JLUCKKNBSA-N 356.831 1.540 30 50 FDEA OCC#Cc1ccc(CN2CCn3nc(CNc4ncccn4)cc3C2)cc1 299780243 RNNCFAUQHSJXRV-UHFFFAOYSA-N 374.448 1.645 30 50 FDEA CN(C)c1nc(O)cc(CN(C)[C@@H]2CCN(c3ncccc3C#N)C2)n1 275854474 XCWNZIDJNSKSLY-OAHLLOKOSA-N 353.430 1.226 30 50 FDEA C#CCCC1(CCC(=O)N[C@H](CN2CCCS2(=O)=O)C2CC2)N=N1 2325892953 WLKCYEOBFPDZAV-CQSZACIVSA-N 352.460 1.272 30 50 FDEA C=CCn1c(-c2ccc(F)cc2)cn2cc(C(=O)N(C)CCO)nc2c1=O 72421285 FMRCLOQTANWYJP-UHFFFAOYSA-N 370.384 1.552 30 50 FDEA Cn1cc(CN[C@@H]2CCC(=O)N(C3CC3)[C@H]2c2ccnn2C)cc1C#N 284515821 LKZKISQGJNMONC-VQIMIIECSA-N 352.442 1.615 30 50 FDEA C=CCN1C[C@@H](C(=O)N2CCN(Cc3cc(C)cc(C)c3)C(=O)C2)CC1=O 223889686 MDTMHPDVHJIOAQ-SFHVURJKSA-N 369.465 1.509 30 50 FDEA COCCN1C(=O)C[C@@H](CNc2ccc(C#N)cn2)[C@@H]1c1cnn(C)c1 275309059 NTIBLJOVCNGECB-KBXCAEBGSA-N 354.414 1.335 30 50 FDEA C=C(C)COc1ccc(CN2C[C@H]3COC[C@@H](C2)C(=O)N3)cc1OCC 1704313203 GXXQKXTZERSOFA-SJORKVTESA-N 360.454 1.987 30 50 FDEA CC1(C)CC(=O)C=C(C(=O)N2Cc3nc(N)nc(-c4cccnc4)c3C2)O1 65395863 VMZYLRHBAHRRFL-UHFFFAOYSA-N 365.393 1.615 30 50 FDEA COc1ccc([C@H]2c3c(C)nn(C4=NCCCN4)c3NC(=O)[C@H]2C#N)cc1 1389754 FBMPOEWZIALVRW-GOEBONIOSA-N 364.409 1.621 30 50 FDEA CS(=O)(=O)N1CCC[C@@H]1C/N=C(/O)N[C@@H]1CCOC2(CCCCC2)C1 328750884 RINRVWYFVGADNO-HUUCEWRRSA-N 373.519 1.796 30 50 FDEA N#Cc1ccccc1C(=O)N1CC[C@@]2(O)CCN(C(=O)C3CCC3)C[C@H]2C1 95387899 NQJMVWPNTCRYOV-UWJYYQICSA-N 367.449 1.784 30 50 FDEA CC(=O)c1c(C)nn([C@H](C)CC(=O)N2CCn3nc(C#N)cc3C2)c1C 299796401 MUVLGSXRQDTAKS-LLVKDONJSA-N 354.414 1.764 30 50 FDEA C#CCCC1(CC(=O)N2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)N=N1 2325899996 HJORJCNTODTHPU-UHFFFAOYSA-N 368.393 1.665 30 50 FDEA N#Cc1cc2n(n1)CCCN(C(=O)NCCc1noc([C@H]3CCCO3)n1)C2 584884524 ZULOBABNZUWKKU-CQSZACIVSA-N 371.401 1.147 30 50 FDEA CC(=O)N1CCc2c(ncn(CCCOc3cccc(C#N)c3)c2=O)C1 275724814 ZGJQZIGPAKBFPG-UHFFFAOYSA-N 352.394 1.489 30 50 FDEA C=C1C(=O)[C@@]23C[C@H]1C[C@H](O)[C@@H]2[C@]12CO[C@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC3=O 257617437 WZYJEEIAFBHYJS-UUYTUEEDSA-N 362.422 1.195 30 50 FDEA biogenic C/N=C(/O)C1(C(=O)N(C)C[C@@H]2C[C@H](F)CN2Cc2cc(C)no2)CC1 328624797 COXYTBGCLAEEBN-STQMWFEESA-N 352.410 1.720 30 50 FDEA CN(C)/C=C/C(=O)c1nn(-c2cccc(C(F)(F)F)c2)c(=O)n(C)c1=O 1404737 KADXWCNWQIRNEA-BQYQJAHWSA-N 368.315 1.208 30 50 FDEA CN(C[C@@H](O)C(F)(F)F)C(=O)C(=O)Nc1cc(C#N)cn1C(C)(C)C 193446084 CEWCJWXESGBPCW-SNVBAGLBSA-N 360.336 1.435 30 50 FDEA Cc1n[nH]cc1C/N=C(/O)N1CCC[C@@H](N(C)Cc2nccc(N)n2)CC1 328656985 ZWEYGJJRBSZITO-OAHLLOKOSA-N 372.477 1.491 30 50 FDEA CN1C[C@H](/N=C(/O)N2CCC[C@H]2c2n[nH]c(-c3ccccc3)n2)CC1=O 329518077 POGYZWGIKGXBNK-KGLIPLIRSA-N 354.414 1.753 30 50 FDEA N#Cc1cc(N2C[C@@H]3C[C@]3(CO)C2)cc(N2C[C@H]3C[C@]3(CO)C2)c1[N+](=O)[O-] 782405217 GDTOSABANRUXHE-WTVLQJKYSA-N 370.409 1.104 30 50 FDEA CCC(CC)[C@H](C/N=C(/O)[C@@H]1CCCS(=O)(=O)C1)N1CCOCC1 328592554 AJUVGKYUHRUWPP-CVEARBPZSA-N 360.520 1.905 30 50 FDEA C[C@H]1CC(=O)NCCN1C(=O)C1CCN(c2ccc(C#N)cc2F)CC1 375805116 LBIDVAJIWRNCDY-ZDUSSCGKSA-N 358.417 1.651 30 50 FDEA CN1CCN(C[C@@H](O)COc2ccc(CN3CCC(C#N)CC3)cc2)CC1 95519574 WFEBDIRXDQWPQG-HXUWFJFHSA-N 372.513 1.409 30 50 FDEA Cn1ccnc1[C@@H]1[C@@H](CNc2nccc(C#N)n2)CCC(=O)N1C1CC1 888078602 AHLXLGQLKKCJGS-WBMJQRKESA-N 351.414 1.636 30 50 FDEA Cc1cccc(NC(=O)C(=O)N2CCO[C@H](c3nccs3)C2)c1C#N 170653707 BYZBIUKSKVXGHB-AWEZNQCLSA-N 356.407 1.862 30 50 FDEA CC(C)CN1C[C@H](C(=O)N2CCCN(Cc3c[nH]c(C#N)c3)CC2)CC1=O 1775982301 NYDKTZLETCZTKK-QGZVFWFLSA-N 371.485 1.425 30 50 FDEA C#CCCC1(CCNC(=O)Cc2c(C)nc3[nH]n(C)c(=O)c3c2C)N=N1 2325899986 HCYCOAUTLVGYRP-UHFFFAOYSA-N 354.414 1.503 30 50 FDEA CNS(=O)(=O)c1ccc(-n2cc(B3OC(C)(C)C(C)(C)O3)cn2)cc1 170005647 JDCCYSZZPAKGGD-UHFFFAOYSA-N 363.248 1.080 30 50 FDEA O/C(=N/C[C@H]1CCc2nccn2C1)N1CCn2c(nnc2C(F)(F)F)C1 329967191 VIEPNEXQYRPDOV-SNVBAGLBSA-N 369.351 1.486 30 50 FDEA N#Cc1cccc(S(=O)(=O)N[C@@H]2CCOC[C@H]2OCc2ccccn2)c1 222851429 AAPXGUHNLZXSLX-QZTJIDSGSA-N 373.434 1.606 30 50 FDEA C#CCNC(=O)[C@@H](NC(=O)c1cc(C)nc2c(Cl)cccc12)[C@@H](C)O 426515539 NYMZIQCBSCZBKD-ABAIWWIYSA-N 359.813 1.425 30 50 FDEA N#CCNC(=O)CN1CCO[C@@H](c2ccc(F)c(Br)c2)C1 185276702 PYJNYHFIDLDVHI-CYBMUJFWSA-N 356.195 1.601 30 50 FDEA CC(C)(C#N)c1ccccc1CN1CCN([C@@]2(C(N)=O)CCOC2)CC1 886082035 XJUAPEAAUBRLNR-FQEVSTJZSA-N 356.470 1.250 30 50 FDEA N#CCCn1ccc(NS(=O)(=O)c2cnn(Cc3ccccc3)c2)n1 117740990 CPLMNYZNVAOIGC-UHFFFAOYSA-N 356.411 1.842 30 50 FDEA N#Cc1ccc(N2CC[C@@H]3[C@@H](CCC(=O)N3CCc3c[nH]cn3)C2)nc1 72477047 OJNSMOZMOAXBCZ-DOTOQJQBSA-N 350.426 1.736 30 50 FDEA COCC(=O)N1CCC[C@@H](C(=O)N2CCN(c3ccccc3C#N)CC2)C1 95382138 GJMIBKHZLCUELP-QGZVFWFLSA-N 370.453 1.092 30 50 FDEA C[C@H](NCc1cc(O)n2ncc(C#N)c2n1)c1ccc2c(c1)NC(=O)CO2 2325849844 BYVZTDVYCWWPDM-JTQLQIEISA-N 364.365 1.488 30 50 FDEA C=CCN1C[C@@]2(C(=O)O)CN(C(=O)c3ccc4c(c3)CCC4)C[C@H]2C1=O 72433437 FRHYUVPKRLVAAV-OXJNMPFZSA-N 354.406 1.347 30 50 FDEA O=C(O)C1CCN(C2CCN(Cc3ccc(C#CCO)s3)CC2)CC1 97425723 TVGUQUSVYSODPG-UHFFFAOYSA-N 362.495 1.853 30 50 FDEA C#CCCC1(CCC(=O)N2CCC(N3C[C@@H](C(=O)O)CC3=O)CC2)N=N1 952879464 RDVKTCGCHDEZQK-ZDUSSCGKSA-N 360.414 1.266 30 50 FDEA NC1=C(c2nc3ccccc3s2)C(=O)CN1CCCN1CCOCC1 97819732 UFCLGWNXWMUCDP-UHFFFAOYSA-N 358.467 1.531 30 50 FDEA C=CCNCc1ccc(OC[C@@H](O)CN2CCSCC2)c(OC)c1 12759254 ABNQESJVJKXMCY-INIZCTEOSA-N 352.500 1.759 30 50 FDEA N#Cc1ccc(C(F)(F)F)c(N2CCC[C@H](N3CCNCC3=O)C2)c1 333914979 MPEFHWABYRHGAO-ZDUSSCGKSA-N 352.360 1.978 30 50 FDEA CCS(=O)(=O)N1CCc2sc(B3OC(C)(C)C(C)(C)O3)cc2C1 261493829 KDFKRPMVDBJZMX-UHFFFAOYSA-N 357.306 1.755 30 50 FDEA CCc1nnc([C@@H]2CN(S(=O)(=O)c3cccc(C)c3C#N)CCO2)o1 275218473 BRTSBKDFSYERKN-ZDUSSCGKSA-N 362.411 1.574 30 50 FDEA CC(C)c1ccc(C#N)c(N2CCCN(C(=O)[C@H]3CCC(=O)NC3)CC2)n1 1772816521 SZGKCCCIALBPMZ-INIZCTEOSA-N 369.469 1.642 30 50 FDEA NS(=O)(=O)c1ccc(N/C(S)=N\Cc2ccc3c(c2)OCO3)cc1 13496799 OKANTFJGWJXVLI-UHFFFAOYSA-N 365.436 1.961 30 50 FDEA COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@]12C(=O)Nc1ccccc12 4024375 SKKOMOCFAXAMJY-HXUWFJFHSA-N 368.389 1.893 30 50 FDEA biogenic COC(=O)c1ccc([C@@H]2CC(=O)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc1 101992128 SYHBDYUFZKQKFW-HICWGWBUSA-N 371.389 1.729 30 50 FDEA COC(=O)c1cc(C#N)c(N2CCC[C@@H](c3cc(=O)[nH]c(C)n3)C2)nc1C 77470546 QZVIZKKQFPISBJ-CYBMUJFWSA-N 367.409 1.824 30 50 FDEA N#Cc1ccnc(N2CCC(N3CCC[C@H](C(=O)NC4CC4)C3)CC2)c1 71614599 IMGGXCHOPZKHSK-INIZCTEOSA-N 353.470 1.913 30 50 FDEA N#C[C@H]1CNCC12CC(C(=O)N1CCC(c3nnc4n3CCCC4)CC1)C2 1875315174 KJFKYNCQDSQAEI-NGEICVOHSA-N 368.485 1.460 30 50 FDEA C=CCN1C[C@]2(C(=O)O)CN(c3nnc(-c4ccccc4)s3)C[C@@H]2C1=O 216942368 HCMZIZFLOOMOJR-ACJLOTCBSA-N 370.434 1.741 30 50 FDEA C[C@@H]1CCC[C@@H]1/N=C(/O)N1CCO[C@H](CN(C)c2nccn(C)c2=O)C1 328655231 YEWXUGMRMUOFOF-KFWWJZLASA-N 363.462 1.020 30 50 FDEA CC(C)n1cc(C[C@@H]2N=C(O)N(CCOc3ccc(C#N)cc3)C2=O)nn1 328610619 IQGJTWQYNLAWDJ-INIZCTEOSA-N 368.397 1.477 30 50 FDEA N#C[C@H]1CCCN(C(=O)NCCn2nc(-c3ccccc3)ccc2=O)C1 426517655 SZIGGNCYEXWPCF-OAHLLOKOSA-N 351.410 1.855 30 50 FDEA C=CCN1C[C@@H](C(=O)N2CCCN(C3Cc4ccccc4C3)CC2)CC1=O 820474883 UKEMQIMPNVYIOE-IBGZPJMESA-N 367.493 1.723 30 50 FDEA C[C@@H]1CN(S(=O)(=O)c2cc(Br)cc(C#N)c2)C[C@H]1CO 189184324 YVHYAQPJQXEDLO-KOLCDFICSA-N 359.245 1.570 30 50 FDEA CCON(C)C(=O)CNC(=O)C1CCN(c2ccc(C#N)cc2F)CC1 846508950 SNGFPLMTISJSEN-UHFFFAOYSA-N 362.405 1.440 30 50 FDEA COc1ccc(N=C(O)c2ocnc2C)c(N2CCN(C(C)=O)CC2)n1 329959101 MZZHFNOCWAWCPA-UHFFFAOYSA-N 359.386 1.691 30 50 FDEA N#Cc1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)O)cc1Br 262871316 VCDSYEFPPZJGNX-LBPRGKRZSA-N 373.228 1.949 30 50 FDEA N#Cc1cccc(N2CCC(N3CCC[C@@H](C(=O)NC4CC4)C3)CC2)n1 71746823 ZBWHRJFDYZWONK-OAHLLOKOSA-N 353.470 1.913 30 50 FDEA N#Cc1ccccc1N1CCN(C(=O)[C@@H](O)c2ccc(F)cc2)CC1=O 82087747 DOAHEGLKCUOFFN-SFHVURJKSA-N 353.353 1.606 30 50 FDEA Cc1ccc(S(=O)(=O)N/N=C/c2ccc(S(C)(=O)=O)cc2)cc1 221683521 DMMBNYWUQYVVIG-LFIBNONCSA-N 352.437 1.711 30 50 FDEA C[C@H]1C[C@H]2[C@@H]([C@H](O)C[C@]3(C)[C@@H]2CC[C@@]3(O)C(=O)CO)[C@@]2(C)C=CC(=O)C=C12 254625065 VHRSUDSXCMQTMA-VVXVTZQWSA-N 374.477 1.804 30 50 FDEA 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FDEA CNC(=O)[C@H](CC(C)C)NC(=O)C1CCN(c2ccc(C#N)cn2)CC1 1875252442 BDFLLFZHPMOZAB-INIZCTEOSA-N 357.458 1.447 30 50 FDEA N#C[C@@H](NC(=O)CCNC(=O)c1ccco1)c1cnn(-c2ccccc2)c1 1875363371 MOBPMEBOURDARG-MRXNPFEDSA-N 363.377 1.966 30 50 FDEA CCn1cc(CN2CC[C@H](NC(=O)c3ccccc3)[C@@H](O)C2)cc1C#N 1565527415 JJGAWRJENJCMNY-OALUTQOASA-N 352.438 1.745 30 50 FDEA CCCCN1CCOC[C@@H]1C(=O)N1CCN(Cc2ccccc2)[C@@H](C#N)C1 248628620 FVPNVZQCZZYDFW-VQTJNVASSA-N 370.497 1.724 30 50 FDEA Cn1cc(N2CCC[C@H](O/N=C(/N)c3cc(F)c(F)c(F)c3)C2=O)cn1 134331352 OSCRKYZODBPICE-ZDUSSCGKSA-N 367.331 1.670 30 50 FDEA Cn1cc(CN2C[C@H]3CN(C(=O)C4CCC4)C[C@@]3(C(=O)O)C2)cc1C#N 91657436 VYEFBBXXJWGONH-KXBFYZLASA-N 356.426 1.042 30 50 FDEA N#Cc1ccccc1N1CCC(NC(=O)c2cn([C@H]3CCNC3)nn2)CC1 877175164 HPLMEEAIFLUYHT-INIZCTEOSA-N 365.441 1.083 30 50 FDEA CC(C)(C)OC(=O)N1C[C@H](C#N)[C@H](NC(=O)c2nc[nH]c3nccc2-3)C1 832158769 ODYYZACWXWMRDN-CMPLNLGQSA-N 356.386 1.398 30 50 FDEA C=CCn1c(-c2cc(C)oc2C)cn2cc(C(=O)NCCCO)nc2c1=O 72431421 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C=CCC[C@@H](NC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C(=O)O 262781650 BBWUBWZEJKRPSU-TZMCWYRMSA-N 374.393 1.346 30 50 FDEA N#Cc1ccccc1S(=O)(=O)N[C@@H]1COCC[C@@H]1OCC1CCC1 219398148 NSDBWNWYBPBDEQ-CVEARBPZSA-N 350.440 1.811 30 50 FDEA CC(=O)N1CCCn2nc(CNC(=O)c3cc(F)cc(C#N)c3)cc2C1 82087918 WBUMKFPIUQASJY-UHFFFAOYSA-N 355.373 1.576 30 50 FDEA C=CCN1CC[C@@]2(CCC1=O)CN(Cc1ccc(N(C)C)nc1)CCN2C 91410005 ZQVPVIBQTJOLTE-NRFANRHFSA-N 371.529 1.832 30 50 FDEA O=C(N=C1C=CC(=C(O)NC2CCCC2)C=C1)N[C@H]1CCS(=O)(=O)C1 334158287 DJTXUFACIGQCPP-HNNXBMFYSA-N 365.455 1.752 30 50 FDEA C=C(C)Cn1c(-n2nc(CC)cc2CC)nc2c1c(=O)n(C)c(=O)n2C 12518813 UJDQYDMYCJIQAJ-UHFFFAOYSA-N 356.430 1.320 30 50 FDEA C=C(C)CNCc1ccc(OC[C@@H](O)CN2CCC(O)CC2)c(OC)c1 12710333 SNHJTFVCVLOWPJ-SFHVURJKSA-N 364.486 1.557 30 50 FDEA CN(C)c1ncc2c(n1)[C@]1(CCCN(c3ncnc(N)c3C#N)C1)CC2 2356146981 CKDGDOJBEOLDBO-GOSISDBHSA-N 350.430 1.271 30 50 FDEA CN(C)c1nc(N)nc(CNC(=O)CC2=C(c3ccccc3)CCC2=O)n1 426412281 MLBVXLLLJUCRSV-UHFFFAOYSA-N 366.425 1.343 30 50 FDEA CCN1CCN(C[C@@H]2CN(c3nc(C)c(C)cc3C#N)C[C@@H]2CO)CC1 95351988 ASTOTVZSNSZROX-RTBURBONSA-N 357.502 1.252 30 50 FDEA Cc1c(Nc2nc(N)c3c(C#N)c(Br)n(C)c3n2)cnn1C 1772716763 UOODFDWLMMRLMK-UHFFFAOYSA-N 361.207 1.970 30 50 FDEA CNC(=O)[C@]12CCOC[C@H]1CN(C(=O)C1(c3cccc(C#N)c3)CC1)C2 952851332 IOBZBSGLCLGKEG-UZLBHIALSA-N 353.422 1.201 30 50 FDEA CC(C)(O)C#Cc1ccc(C(=O)N2C[C@@H](O)[C@H](Cc3ccccn3)C2)o1 1704338383 SZCVEGFLIBFUQJ-RHSMWYFYSA-N 354.406 1.473 30 50 FDEA CCNC(=O)[C@@H]1C[C@@H](N)CN1C(=O)CC1=C(c2cccs2)CCC1=O 67834121 VWACHSBLGTUOEU-RISCZKNCSA-N 361.467 1.319 30 50 FDEA O/C(=N/CCc1coc(-c2ccc(F)cc2)n1)N1CCN2CCOC[C@@H]2C1 329800262 YEAMMIWSTLILPZ-KRWDZBQOSA-N 374.416 1.954 30 50 FDEA O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1)[C@H]1CCCO1 245327394 PJVZAXWVYKIPBD-FIVOUKSCSA-N 366.464 1.467 30 50 FDEA C=CC(=O)N1CCC[C@@H](C(=O)Nc2cc(C#N)cc(S(C)(=O)=O)c2)C1 1875372134 XMSNBOSJXSQKLE-CYBMUJFWSA-N 361.423 1.325 30 50 FDEA N#C[C@H](NC(=O)CCNC(=O)c1ccco1)c1cnn(-c2ccccc2)c1 1875363370 MOBPMEBOURDARG-INIZCTEOSA-N 363.377 1.966 30 50 FDEA CC(C)(O)C#Cc1ccc(CN2CC[C@H](N3CCOCC3)[C@@H](O)C2)s1 1565508533 ZKWIKTHSFBWSJD-ROUUACIJSA-N 364.511 1.138 30 50 FDEA CN1CCC(Oc2ccc(N=C(O)CN3CCC(O)=NC3=O)cn2)CC1 328667713 DQSPTVIADPITEG-UHFFFAOYSA-N 361.402 1.925 30 50 FDEA N#Cc1c(N2CCOCC2)nn(C(=O)c2ccc(OC3CCC3)cc2)c1N 2325872765 MDALXYCUFSALNU-UHFFFAOYSA-N 367.409 1.793 30 50 FDEA C#CCCC1(CCC(=O)NCc2cccc([C@@]3(C)NC(=O)NC3=O)c2)N=N1 2325886893 NBBGBQHDCXPVCR-GOSISDBHSA-N 367.409 1.713 30 50 FDEA CC(=O)N1CC[C@@H](NC(=O)CC2=C(c3ccccc3)CCC2=O)[C@H](O)C1 244764022 OZXRGNBZYHZXKD-IEBWSBKVSA-N 356.422 1.291 30 50 FDEA Cc1nc([C@@H]2CCO[C@@H]2CN(C)C(=O)Cc2ccccc2CC#N)n[nH]1 952889061 QYWHPDVFHBQEQD-IAGOWNOFSA-N 353.426 1.753 30 50 FDEA C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)CO 4340309 JYGXADMDTFJGBT-CZFMHFDVSA-N 362.466 1.782 30 50 FDEA endogenous,in-man COC(=O)c1cnc(N2CCN(c3ccc(C#N)nc3)CC2)c([N+](=O)[O-])c1 225814029 HCBMHLYBUHXHQV-UHFFFAOYSA-N 368.353 1.370 30 50 FDEA C=CCn1c(=O)c(C(=O)NCCCO)c(O)c2cc(OC)c(OC)cc21 170624603 JGMZTNGZQBBXJW-UHFFFAOYSA-N 362.382 1.023 30 50 FDEA N#Cc1nccnc1N1CC[C@]2(CCCCN(C(=O)c3cc[nH]n3)C2)C1 1875406127 XQFPRPFEVGVVRW-GOSISDBHSA-N 351.414 1.594 30 50 FDEA C=CCNC(=O)CC1(N2Cc3ccccc3C2=O)CCN(C(C)=O)CC1 952962898 MAUZQEHNXHQMHH-UHFFFAOYSA-N 355.438 1.716 30 50 FDEA C#CCCC1(CCC(=O)NC[C@H]2CCn3c(C(=O)OC)cnc3C2)N=N1 2325892928 SYGZQIQHGUCTPT-ZDUSSCGKSA-N 357.414 1.704 30 50 FDEA C#CCCC1(CCC(=O)NS(=O)(=O)c2c3ccccc3nn2C)N=N1 2325901115 UONDUNRXRHGINM-UHFFFAOYSA-N 359.411 1.734 30 50 FDEA N#Cc1c[nH]c(C(=O)N[C@@H]2C[C@H](C(=O)NCc3ccc(F)cc3)C[C@H]2O)c1 2356163021 PLZUESWWMHRCEN-YSVLISHTSA-N 370.384 1.211 30 50 FDEA N#Cc1cnc(N2CC[C@H](CNC(=O)[C@H]3C[C@@H]3F)C(F)(F)CC2)cn1 1875408010 MMFWHWBWJKFDTI-WXHSDQCUSA-N 353.348 1.674 30 50 FDEA CC1=NO[C@@H](C(=O)NC2CC3(CC(CN=c4ccc(C#N)n[nH]4)C3)C2)C1 1875408298 SIXUJHKWBUTVEQ-TUAYDRHOSA-N 354.414 1.022 30 50 FDEA CCc1nnc(NC[C@H]2CCn3ncc(C(N)=O)c3C2)c(C#N)c1CC 275364528 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biogenic CN(CC(N)=O)C[C@H]1CN(c2cc(C#N)ccc2C(F)(F)F)CCO1 367163095 AJJABCZRLVTRKT-LBPRGKRZSA-N 356.348 1.199 30 50 FDEA C[C@H]1CN(c2nccnc2C#N)CCN1C(=O)Cc1n[nH]c2ccccc12 163569302 JFQUGQYAOLOYOP-ZDUSSCGKSA-N 361.409 1.504 30 50 FDEA CCCCCCCCn1c(NCCN(C)C)nc2c1c(=O)[nH]c(=O)n2C 1745353 LWHHPXLQNQIRTP-UHFFFAOYSA-N 364.494 1.757 30 50 FDEA C#CCCC1(CCC(=O)N2C[C@@H](C(N)=O)[C@H](c3cnn(C)c3C)C2)N=N1 952876232 HRVKKQYSVTZLCO-LSDHHAIUSA-N 356.430 1.112 30 50 FDEA N#CCSCC(=O)NS(=O)(=O)c1ccc(C#N)cc1C(F)(F)F 170649711 NNVUHJLOOWKVHB-UHFFFAOYSA-N 363.342 1.639 30 50 FDEA N#Cc1cccc(CN2CCN(C(=O)C3CCC3)[C@H]3CS(=O)(=O)C[C@H]32)c1 1614987008 ZHBAITAARPLDRQ-MSOLQXFVSA-N 373.478 1.168 30 50 FDEA C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H](N(C)CC(C)C)C2 14538164 NYMQQCGAGQHUDW-INIZCTEOSA-N 360.502 1.987 30 50 FDEA C=CCn1c(=O)c2c(nc3n(-c4ccccc4O)c(C)c(C)n23)n(C)c1=O 8724527 IWTLHIQEYDGKAC-UHFFFAOYSA-N 365.393 1.647 30 50 FDEA CN(/C(O)=N/Cc1noc(-c2cccs2)n1)[C@@H]1CCS(=O)(=O)C1 328798019 FRTFUTHDCQXGOG-SECBINFHSA-N 356.429 1.331 30 50 FDEA N#Cc1cccc(N2CCc3ncnc(N4CCSCC4)c3CC2)n1 72448205 NEIVCHYFUFAYTQ-UHFFFAOYSA-N 352.467 1.902 30 50 FDEA N#CCCn1cc(C(=O)N2CCOCC2)c(-c2ccc3c(c2)OCCO3)n1 3356882 UWVOEJCYLGVJRX-UHFFFAOYSA-N 368.393 1.707 30 50 FDEA C=CCN1C[C@@H](C(=O)NCCc2nc(C)cc(C(F)(F)F)n2)CC1=O 65399294 FJNIRUGTFOFODG-NSHDSACASA-N 356.348 1.497 30 50 FDEA Cn1cc([C@@H]2CS(=O)(=O)CCN2/C(O)=N/[C@@H]2C[C@@H]2c2ccccc2)cn1 328632755 SCQMFKQMXMLVIU-ZACQAIPSSA-N 374.466 1.662 30 50 FDEA C=CCC[C@@H](CN1CCOCC1)Oc1ccc(CS(C)(=O)=O)cn1 71289667 YOCLOYSITOFBMA-INIZCTEOSA-N 354.472 1.672 30 50 FDEA C=CCC1(OCc2ccccc2)CCN(C(=O)Cn2[nH]nnc2=N)CC1 1506420072 SMQYDDYOKNVJLC-UHFFFAOYSA-N 356.430 1.240 30 50 FDEA C=CCN1N=C(C(C)(C)C)Cn2c1nc1c2c(=O)n(CC=C)c(=O)n1C 5148198 IMIVDYSFOHPSDO-UHFFFAOYSA-N 356.430 1.491 30 50 FDEA C=CCN(C(=O)c1cccc(C#CC(C)(C)O)c1)[C@H]1CCS(=O)(=O)C1 65526958 XGTNKPVSIYOAAS-KRWDZBQOSA-N 361.463 1.624 30 50 FDEA O=C(N1CCC[C@H]1/C(O)=N/CCn1ncnn1)C12CC3CC(CC(C3)C1)C2 329917508 FJHPUORLTKTXMD-DZPQGLOJSA-N 372.473 1.837 30 50 FDEA COCCN1CCC[C@]2(CCN(C(=O)c3cc(F)cc(C#N)c3)C2)C1=O 91656584 LFRVLDPXNLWKOW-LJQANCHMSA-N 359.401 1.798 30 50 FDEA N#C[C@@H]1CCCN(C(=O)Nc2ccc(OCC(=O)N3CCOCC3)cc2)C1 299785744 NKBXYKYUKUOXKS-HNNXBMFYSA-N 372.425 1.692 30 50 FDEA Cc1c(C#N)c2ccccc2n1CC(=O)N1C[C@@H]2CC[C@H](C1)C(=O)N2C 75971939 GMXPAUHXUZDESO-CABCVRRESA-N 350.422 1.901 30 50 FDEA C=CCn1c(=O)c2c(nc3n2CC(C)=NN3Cc2ccccc2)n(C)c1=O 8725045 QTKCTLKXEGXKDC-UHFFFAOYSA-N 364.409 1.479 30 50 FDEA C=CCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCC)c1=N 100674787 HWCZZODUOHAWHN-UHFFFAOYSA-N 351.410 1.763 30 50 FDEA Cc1nc(O)c(C#N)cc1C(=O)N1CCC([C@H](C)N2CCOCC2)CC1 72473791 VBAAZLAETVCAJN-AWEZNQCLSA-N 358.442 1.540 30 50 FDEA C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@@H](N1CCOCC1)C2 14532386 VXSYNKMJEWCXLB-MRXNPFEDSA-N 358.486 1.885 30 50 FDEA Cc1nc(N2CCC(N3CCCS3(=O)=O)CC2)c(Cl)cc1C#N 334123709 NNSRBAFTDJKWKF-UHFFFAOYSA-N 354.863 1.919 30 50 FDEA CC(=O)N1CCN(CCNC=C2C(=O)CC(c3ccccc3)CC2=O)CC1 100305165 MMNNJAIEGAHYJD-UHFFFAOYSA-N 369.465 1.340 30 50 FDEA O=C(N1CCC[C@@H]1/C(O)=N/CCn1ncnn1)C12CC3CC(CC(C3)C1)C2 329917510 FJHPUORLTKTXMD-LZUXJJCOSA-N 372.473 1.837 30 50 FDEA CC(C)(O)C#Cc1cccc(C(=O)NCCCN2CCC[C@@H](C(N)=O)C2)c1 299801962 RBDSOWGJNCCHLE-GOSISDBHSA-N 371.481 1.126 30 50 FDEA OCC#Cc1csc(CN2CCN(c3ccc4nccn4n3)CC2)c1 828644639 PYALLUWCGLRNPI-UHFFFAOYSA-N 353.451 1.457 30 50 FDEA C[C@H]1CCN(C(=O)C2CCN(c3ccc(C#N)cn3)CC2)CC[S@@]1=O 1875263847 MDSYYSKSZSZGPM-SXBQZSJRSA-N 360.483 1.539 30 50 FDEA N#Cc1ccc(CN2CC[C@@H](NC(=O)CC3(O)CCCCC3)C2=O)cc1 191066251 GSEYLMHJVHBZOK-QGZVFWFLSA-N 355.438 1.861 30 50 FDEA C[C@@H](CNS(=O)(=O)c1ccc(C#N)cc1Cl)N1CCCCC1=O 194602862 FUAVXUURBCJXEF-NSHDSACASA-N 355.847 1.891 30 50 FDEA Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1NC(=O)c1cc(C#N)cn1C 1529151581 KDLAQCNUDWUHNQ-CYBMUJFWSA-N 361.427 1.322 30 50 FDEA CC(C)(O)C#Cc1ccc(C(=O)N[C@@H]2COC[C@H]2Cc2ccncc2)o1 1704352693 CRHDTSRBJFVKRS-NVXWUHKLSA-N 354.406 1.785 30 50 FDEA COC(=O)c1ccccc1S(=O)(=O)/N=C(\O)Nc1nc(C)cc(C)n1 900605 ZDXMLEQEMNLCQG-UHFFFAOYSA-N 364.383 1.595 30 50 FDEA biogenic,in-vitro C[C@@H](CNC(=O)C1(C#N)CCNCC1)c1ccncc1Br 2325799657 NJILLIRXYPNCKW-NSHDSACASA-N 351.248 1.957 30 50 FDEA N#Cc1cccnc1N1CCN(c2nccc(N3CCC[C@@H](O)C3)n2)CC1 65417463 JUICDOKZUBIULW-MRXNPFEDSA-N 365.441 1.031 30 50 FDEA C=CCn1c(-c2cc(C)oc2C)cn2cc(C(=O)NC[C@H](C)O)nc2c1=O 72421421 XOAAWNMDKXWFMQ-NSHDSACASA-N 370.409 1.669 30 50 FDEA COCCC[C@@]1(CO)CCCN(S(=O)(=O)c2cccc(C#N)c2)C1 91643328 ASKFDSPSEJCPAK-KRWDZBQOSA-N 352.456 1.748 30 50 FDEA C=CCC(O)(CC=C)CNC(=O)c1cn(Cc2ccc(OC)cc2)nn1 12373178 RIXJLQABKJZLDT-UHFFFAOYSA-N 356.426 1.948 30 50 FDEA C=CCN1C[C@H]2CN(C(=O)c3cc(C(F)(F)F)n[nH]3)C[C@@]2(C(=O)O)C1 248164594 NSERALWBHIDFAH-XPTSAGLGSA-N 358.320 1.073 30 50 FDEA C#CCNS(=O)(=O)c1cccc(C(=O)N2CCC(c3ccn[nH]3)CC2)c1 125813030 MXAPFDQHBNTLCY-UHFFFAOYSA-N 372.450 1.341 30 50 FDEA Cc1nn(CC(=O)N2CCC(C(=O)N3CCC[C@@H](C)C3)CC2)c(N)c1C#N 332262886 FGHOAXAPBRVUIA-CYBMUJFWSA-N 372.473 1.143 30 50 FDEA CCn1ncc(C(=O)N[C@@H](C)CC2CN(c3ccnc(C#N)n3)C2)c1C 1875332320 OSIXBXMLKMRTFL-LBPRGKRZSA-N 353.430 1.518 30 50 FDEA CN(C)S(=O)(=O)N(CC#N)Cc1cc(C#N)ccc1Br 330836430 IMAVLLDXXVSVET-UHFFFAOYSA-N 357.233 1.453 30 50 FDEA N#C[C@@H]1CCCN(S(=O)(=O)c2cccc(C(=O)NCc3ccon3)c2)C1 215364051 CWUYHAQCNXDGAN-ZDUSSCGKSA-N 374.422 1.529 30 50 FDEA N#CCc1cccc(NC(=O)C(=O)N2CCN(Cc3cscn3)CC2)c1 453616059 RRYYCQLNVCBHCU-UHFFFAOYSA-N 369.450 1.492 30 50 FDEA Cc1nc[nH]c1C(=O)NC[C@@H]1CCCN(Cc2ccc(C#CCO)cc2)C1 828644214 JCGYDOYLAOPNTB-IBGZPJMESA-N 366.465 1.704 30 50 FDEA CC(C)(O)C#Cc1cccc(-c2nc(CC(N)=O)nn2CC(F)(F)F)c1 952868141 CAINJAYWBSLPHJ-UHFFFAOYSA-N 366.343 1.658 30 50 FDEA CC(C)c1cccc(-n2cc(O)c(C(=O)N3CCN(CC#N)CC3)n2)c1 170618717 YDJQJKXOFYCEFM-UHFFFAOYSA-N 353.426 1.983 30 50 FDEA C=CCn1ncc(CN2CCCN(C(=O)CCn3cccn3)CC2)c1C 1775976779 DBXVXDNPAFEQEO-UHFFFAOYSA-N 356.474 1.699 30 50 FDEA CN1CCO[C@@H](CNC(=O)Cc2ccc(C#N)cc2)[C@@H]1c1cncn1C 952852537 FNHYASHHOXACGA-HKUYNNGSSA-N 353.426 1.022 30 50 FDEA N#Cc1cnc(NC2CC(F)(CNC(=O)[C@@H]3CC34CCOCC4)C2)cn1 1875359477 FKFLXJIBWVKZLB-FHBSJOOWSA-N 359.405 1.564 30 50 FDEA Cc1ccc(C#N)cc1S(=O)(=O)N[C@H]1CCCO[C@@H]1c1cnn(C)c1 275359388 VIYIPKWYCQUNIL-DOTOQJQBSA-N 360.439 1.799 30 50 FDEA COc1cccc([C@H](CNc2ccc(C#N)cc2S(N)(=O)=O)N(C)C)c1 170601968 ORANSHMMEWAJKV-KRWDZBQOSA-N 374.466 1.929 30 50 FDEA C=CCn1nc(C(=O)OCC)c2c1CCN(C(=O)c1cc(C)nn1C)C2 14752199 FCIMCIBAIWVJTA-UHFFFAOYSA-N 357.414 1.486 30 50 FDEA COc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCCC(=O)O)c(OC)c1 18042631 ZDMCTHSINQGFGQ-INIZCTEOSA-N 363.366 1.853 30 50 FDEA biogenic CC[C@H](/N=C(/O)N1CCS(=O)(=O)C[C@@H]1c1cnn(C)c1)[C@H]1CCCO1 328639800 XCYSCUMWSRIFES-RRFJBIMHSA-N 370.475 1.063 30 50 FDEA Cn1nccc1C/N=C(/O)N1CC[C@@H](Oc2cccnc2N2CCCC2)C1 328644819 ZJWWPSSCDBZRFW-MRXNPFEDSA-N 370.457 1.983 30 50 FDEA C#C[C@]1(O)CCN(C(=O)Nc2ccc(Oc3ccccc3C(N)=O)nc2)C1 1875259224 HMDBOXILWRPQES-IBGZPJMESA-N 366.377 1.575 30 50 FDEA COC(=O)/C=C/C(=O)N1CCN(c2cc(-c3ccc(C#N)cc3)[nH]n2)CC1 1875378914 IQJRUWCAHYPQBM-VOTSOKGWSA-N 365.393 1.326 30 50 FDEA Cc1c[nH]c(C#N)nc1=N[C@H](CNC(=O)[C@H]1C[C@@H](O)C1)c1ccccc1 1875406234 ZWUONDOEPPKOEQ-OWCLPIDISA-N 351.410 1.119 30 50 FDEA C#CCCC1(CCC(=O)N[C@@H](C(=O)N=c2cc[nH][nH]2)c2ccccc2)N=N1 2325886147 YBPMLTLNTFAYIQ-QGZVFWFLSA-N 364.409 1.983 30 50 FDEA C#CCOc1ccccc1CN1CCc2nc(N(C)C)[nH]c(=O)c2CC1 65493525 ACYDZUHRLPJSEC-UHFFFAOYSA-N 352.438 1.449 30 50 FDEA N#CC1(c2ccccc2)CCN(C(=O)[C@@H]2CCCN(CC(N)=O)C2)CC1 91745500 BFDNDFIUDNKEEP-MRXNPFEDSA-N 354.454 1.268 30 50 FDEA C=C(C)[C@@H]1OCCC[C@H]1C(=O)N1CCC(n2[nH]c(C3CC3)nc2=O)CC1 1875308564 LHWVCKQMDIDEJH-CVEARBPZSA-N 360.458 1.984 30 50 FDEA COC[C@@H]1CCCN(C(=O)N[C@H]2CCN(Cc3ccc(C#N)cc3)C2=O)C1 190255484 LFSXTXVLHZFAMJ-MSOLQXFVSA-N 370.453 1.727 30 50 FDEA C[C@@]1(O)CCOC2(CCN(c3nc4c(cc3C#N)CCCC4)CC2)[C@H]1O 2356137700 WCQOSAHISKCYPA-RBUKOAKNSA-N 357.454 1.703 30 50 FDEA N#Cc1c[nH]c(C(=O)N2CCC[C@]23CCCN([C@H]2CC[C@H](O)CC2)C3=O)c1 2356158927 FJJXSADQTIRPAH-FTRWYGJKSA-N 370.453 1.787 30 50 FDEA CCn1c(N/N=C/c2ccc(Cl)cc2)nc2c1c(=O)n(C)c(=O)n2C 3893127 UGXNMSYQQGCPMY-GIJQJNRQSA-N 360.805 1.553 30 50 FDEA biogenic Cc1cnc(C#N)nc1N1CC[C@@H]2[C@H](CCCN2C(=O)[C@H]2C[C@@H](O)C2)C1 1875408186 QCHBHSFOXRYSNW-LVQVYYBASA-N 355.442 1.245 30 50 FDEA CC1(C)OC2(CNc3ncccn3)CC1(NC(=O)c1cc(C#N)c[nH]1)C2 1875407990 LXKRMOPZSMUORJ-UHFFFAOYSA-N 352.398 1.598 30 50 FDEA N#Cc1ccc(O[C@H]2COCC[C@@H]2NC(=O)c2cc3ncccn3n2)cc1 1565515204 WWRRVEAVXVVYOP-RDJZCZTQSA-N 363.377 1.567 30 50 FDEA CCn1cc([C@@H]2CN(S(=O)(=O)c3ccc(F)cc3C#N)CCO2)cn1 189224457 VXIJYRQKOMDBTB-HNNXBMFYSA-N 364.402 1.676 30 50 FDEA Cn1cccc(C(=O)N2CCCN(Cc3ccccc3C#N)CC2)c1=O 1529110864 SXYNRXQDGUGCOV-UHFFFAOYSA-N 350.422 1.605 30 50 FDEA COc1ccc(/C=N/n2cnnc2)cc1Cn1nc(C)c([N+](=O)[O-])c1C 1213297 PVCLRPCTTQHAHW-FBCYGCLPSA-N 355.358 1.939 30 50 FDEA O=C1NC(=O)C(=NNc2ccc(Cl)cc2C(=O)c2ccccc2)C(=O)N1 5649916 GOKXOMPVYVRSMX-UHFFFAOYSA-N 370.752 1.705 30 50 FDEA CC(C)(O)c1cn(CCOc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)nn1 169794612 OKOUBKBWLIHWAD-UHFFFAOYSA-N 373.262 1.884 30 50 FDEA N#Cc1ccc(NC(=O)C(=O)Nc2ccc(-c3nn[nH]n3)cc2)cc1Cl 2325720739 HMQXVOUTGMLECA-UHFFFAOYSA-N 367.756 1.969 30 50 FDEA N#C[C@H]1CN(S(=O)(=O)C2=Cc3ccccc3OCC2)CCN1C1CC1 372255034 OLGPIYIJXASXBQ-INIZCTEOSA-N 359.451 1.812 30 50 FDEA C[C@@H]1CCc2n[nH]c(C(=O)N3CCN(c4cccc(C#N)c4)C(=O)C3)c2C1 77437913 BRTNWHMHCZPPKH-CYBMUJFWSA-N 363.421 1.895 30 50 FDEA N#Cc1cc2n(n1)CCN(C(=O)NC[C@H](c1ccco1)N1CCCC1)C2 426538616 QWDQZFFBDMOAQU-MRXNPFEDSA-N 354.414 1.710 30 50 FDEA N#Cc1ccc(C(=O)N2C[C@H]3CC[C@@H]2CN(C(=O)c2ccccn2)C3)cn1 95353761 NNGWTDLIENYYGU-WMLDXEAASA-N 361.405 1.725 30 50 FDEA C=CCNC(=O)c1cccc(S(=O)(=O)NC[C@@H]2CC(CC)=NO2)c1 95351973 RGSXDBJOPGMOSX-AWEZNQCLSA-N 351.428 1.436 30 50 FDEA N#Cc1cc2c(nc1N1CCCN(C(=O)[C@@H]3CCC(=O)N3)CC1)CCCC2 1772810951 RGNKNTGRCPZGSQ-KRWDZBQOSA-N 367.453 1.149 30 50 FDEA N#CCCC1(CCC#N)S(=O)(=O)C(CCC#N)(CCC#N)S1(=O)=O 12342734 JEMRHAJFVSPYEP-UHFFFAOYSA-N 368.440 1.437 30 50 FDEA CN(C)C(=O)C[C@@]1(O)CCCN(c2cc(C(F)(F)F)cnc2C#N)C1 818140614 ACGSRSXTMAQKDV-HNNXBMFYSA-N 356.348 1.782 30 50 FDEA CS(=O)(=O)NCc1cc2n(n1)CCCN(Cc1ccccc1C#N)C2 82114831 XGNANZSBCJWART-UHFFFAOYSA-N 359.455 1.210 30 50 FDEA CSc1nc2c(Cc3ccc4c(c3)OCO4)c(N)nn2c(N)c1C#N 196343495 WTSQTFYEJPFXFC-UHFFFAOYSA-N 354.395 1.807 30 50 FDEA CO[C@H]1CCN([C@H]2CCC[C@H]2NC(=O)Cc2cccc(OCC#N)c2)C1 888076790 DRKGGPYIHUWOOZ-OTWHNJEPSA-N 357.454 1.889 30 50 FDEA N#Cc1cccc(N2CC[C@@H]3[C@@H](CCC(=O)N3CCc3c[nH]cn3)C2)n1 72468775 WEYUVXGHBIPHSL-WMLDXEAASA-N 350.426 1.736 30 50 FDEA C#CCCC1(CCC(=O)N[C@H](C(=O)N=c2cc[nH][nH]2)c2ccccc2)N=N1 2325886146 YBPMLTLNTFAYIQ-KRWDZBQOSA-N 364.409 1.983 30 50 FDEA CC(C)Cn1ncc(N=C(O)N2CCN3C(O)=NC[C@@H]3C2)c1C(F)F 328856675 XLEVMWHJJDNSOX-SNVBAGLBSA-N 356.377 1.936 30 50 FDEA COC(=O)c1conc1C(C)(C)/N=C(/O)Cn1cc([N+](=O)[O-])nc1C 328593361 DYCCCFHZZPUPKZ-UHFFFAOYSA-N 351.319 1.766 30 50 FDEA CN(C[C@H]1CN(c2cccc(F)c2C#N)CCO1)c1nccn(C)c1=O 328648028 UGXGGBSHPXDBRF-ZDUSSCGKSA-N 357.389 1.133 30 50 FDEA Cc1c(CN2CCCn3nc([C@H](O)CN(C)C)cc3C2)cc(C#N)n1C 220378792 RQBMUXQHBQPCTA-LJQANCHMSA-N 356.474 1.403 30 50 FDEA N#Cc1cccc2[nH]cc(C(=O)N3CCC4(CC3)CC(=O)NC[C@@H]4O)c12 1875356596 MLPRZPLODSASQX-HNNXBMFYSA-N 352.394 1.143 30 50 FDEA COc1ccc(CN[C@@H]2CCC(=O)N(C)[C@H]2c2nccn2C)cc1C#N 886085285 JRYZRYJSIDRJKL-CRAIPNDOSA-N 353.426 1.752 30 50 FDEA COc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)/N=C2\NCCS2)cc1 3173021 LGZLXEKMLHPFFB-ZDUSSCGKSA-N 369.468 1.067 30 50 FDEA C#CCCN1CCN(c2ncnc(N3CCN(CCC#C)CC3)c2C)CC1 853264930 XSBLSBGEOIGLFY-UHFFFAOYSA-N 366.513 1.076 30 50 FDEA C#CCCC1(CCNC(=O)Cc2nn(CCO)c(=O)c3ccccc23)N=N1 2325893572 FYHWHBOGZHJZOJ-UHFFFAOYSA-N 367.409 1.013 30 50 FDEA C[C@H]1C=C[C@@H](C)[C@](C)(COS(C)(=O)=O)[C@]1(C)COS(C)(=O)=O 101138282 BUZPJGURRBPVME-LVEBTZEWSA-N 354.490 1.793 30 50 FDEA CO[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@H]2OC(C)(C)O[C@@H]12 25757780 IAPMZKRZMYQZSW-KBUPBQIOSA-N 358.412 1.592 30 50 FDEA in-vitro CO/N=C/c1ccc(C(=O)N2CCN(C(=O)[C@@H]3CCCN3C)CC2)cc1 152756512 XZPOMSSSKQLNDZ-TYSUYXETSA-N 358.442 1.046 30 50 FDEA C[C@]12O[C@]1(C)[C@]1(C)[C@@H]2[C@H]2C=C[C@@]1(C)n1c(=O)n(-c3ccccc3)c(=O)n12 254569494 QISZJRBZRTYOQY-OKFKMKQSSA-N 351.406 1.824 30 50 FDEA C#C[C@]1(O)[C@H](COC(=O)c2ccc(Cl)cc2)O[C@@H]2OC(C)(C)O[C@@H]21 253470860 HDJGOJJSEKOAAY-LBEHMCEESA-N 352.770 1.738 30 50 FDEA C[C@@H](CN1CCOCC1)N(C)S(=O)(=O)c1ccc(Cl)c(C#N)c1 331189677 KVRPOAWUEGMVNB-LBPRGKRZSA-N 357.863 1.553 30 50 FDEA COc1cc(CN=C2NC[C@@H]3CC[C@H](C)CN23)ccc1OCC(=O)N(C)C 2325827110 VIXKIQIYYWEQIL-HOCLYGCPSA-N 374.485 1.722 30 50 FDEA C#CCCC1(CCC(=O)N2CCO[C@@H](CN(C)c3cccnn3)C2)N=N1 2325892496 PAFWCXVVEUTXIA-HNNXBMFYSA-N 356.430 1.496 30 50 FDEA N#Cc1c(N)nc(NCCCN2CCOCC2)nc1-c1ccc(F)cc1 214079124 DEHXIHOAUIGYMG-UHFFFAOYSA-N 356.405 1.871 30 50 FDEA COCCC(=O)N1CCC(/N=C(/O)N(C)Cc2cnc(C)s2)CC1 331097525 DAPPPNMMKAAIQK-UHFFFAOYSA-N 354.476 1.825 30 50 FDEA NC(=O)COc1ccc(/C=N\NS(=O)(=O)c2ccc(Cl)cc2)cc1 32577575 INGUPBZHLLHZDR-NVMNQCDNSA-N 367.814 1.517 30 50 FDEA CCCn1cc(NC(=O)Cn2cc(-c3nc(C)ccc3C#N)cn2)nn1 23251622 WHHDFRBPICQJOJ-UHFFFAOYSA-N 350.386 1.765 30 50 FDEA CCn1c([C@H]2CCCN(c3cccc(C#N)n3)C2)nn(CCN(C)C)c1=O 67742315 NWXTYTVVLHMYDF-HNNXBMFYSA-N 369.473 1.277 30 50 FDEA C[C@H]1CN(c2nccnc2C#N)CCN1C(=O)c1occ2c1CCOC2 376062718 VBHOHXOTAWSRTB-LBPRGKRZSA-N 353.382 1.365 30 50 FDEA CN(CC(N)=O)C[C@@H]1CN(c2cc(C#N)ccc2C(F)(F)F)CCO1 367163094 AJJABCZRLVTRKT-GFCCVEGCSA-N 356.348 1.199 30 50 FDEA N#Cc1cccc(C2CCN(C(=O)CN3CCC(C(N)=O)CC3)CC2)c1 91462187 PGMHMEQQAJRDIZ-UHFFFAOYSA-N 354.454 1.462 30 50 FDEA COCC(=O)N1CC[C@@](C)(CN=c2[nH]c3c(cc2C#N)C(=O)CCC3)C1 1875337212 QPELJEDFNITNTF-IBGZPJMESA-N 356.426 1.191 30 50 FDEA C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO 257355037 JYGXADMDTFJGBT-UUHAENJBSA-N 362.466 1.782 30 50 FDEA C[C@@H](OCCCNS(=O)(=O)N1CCO[C@@H](C#N)C1)c1ccccc1 225704059 JBZUYZIDQINWIU-ZBFHGGJFSA-N 353.444 1.213 30 50 FDEA Cc1cccc(=O)n1CCC(=O)NC1CCN(c2ncccc2C#N)CC1 426517571 KXTSVNUOSUFEOX-UHFFFAOYSA-N 365.437 1.599 30 50 FDEA COCCC(=O)N1C[C@@H](N=c2[nH]c3c(cc2C#N)c(C)nn3C)C[C@@H]1C 1875338992 SFLBWTLXKAUMIJ-FZMZJTMJSA-N 356.430 1.008 30 50 FDEA CN(C)c1nc(O)c2c(n1)[C@]1(CCCN(c3cc(C#N)ccn3)C1)CC2 1857709172 IZNWLUMRPZXXDP-LJQANCHMSA-N 350.426 1.999 30 50 FDEA COCC(=O)N1CC(=O)N(c2ccccc2C#N)C[C@H]1Cc1ccccc1 82108070 KNWMRXLXNKATFB-GOSISDBHSA-N 363.417 1.991 30 50 FDEA CO[C@@H]1O[C@@H]2C[C@H](c3ccccc3)O[C@@H]2[C@H](OS(C)(=O)=O)[C@H]1N=[N+]=[N-] 257347614 MUSCQDNHHLDDOY-PLJUSGQGSA-N 369.399 1.912 30 50 FDEA N#Cc1cccnc1N1CCCN(C(=O)[C@H]2COc3ccccc3O2)CC1 55740428 LDTYWXOOEYPRPC-GOSISDBHSA-N 364.405 1.832 30 50 FDEA CCc1cc(C#N)ccc1NC(=O)N1CCCN(CC(=O)N(C)C)CC1 299781867 UXVUNWQMZIYKFX-UHFFFAOYSA-N 357.458 1.748 30 50 FDEA C=CCC(O)(CC=C)CNC(=O)[C@H]1CCC(=O)N(CCc2ccccn2)C1 11934641 VMHYFFIXKBXOID-KRWDZBQOSA-N 371.481 1.862 30 50 FDEA CN(NS(=O)(=O)c1ccccc1)c1c(C#N)c(C(F)(F)F)nn1C 1382109 PGGBYHUQYASPMG-UHFFFAOYSA-N 359.333 1.640 30 50 FDEA N#Cc1ccccc1N1CCN(C(=O)[C@H](O)c2ccc(F)cc2)CC1=O 82087746 DOAHEGLKCUOFFN-GOSISDBHSA-N 353.353 1.606 30 50 FDEA CO[C@@H]1CC[C@H]2OCCN(S(=O)(=O)Cc3cc(C#N)ccc3F)[C@@H]2C1 165491366 MUFKUUCLHUKQHT-DJIMGWMZSA-N 368.430 1.795 30 50 FDEA Cc1nc(CN(C)[C@@H]2CCCN(/C(O)=N/Cc3c[nH]nc3C)CC2)no1 328630169 JCJNNSFEOJKGNH-OAHLLOKOSA-N 361.450 1.810 30 50 FDEA COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)n(C(=O)OC(C)(C)C)n1 216704123 IWNIJQFWJIIZKQ-UHFFFAOYSA-N 352.196 1.752 30 50 FDEA C#CCN(CC=C)C(=O)[C@H]1CCCN(C2CCN(C(=O)C3CC3)CC2)C1 15066406 VTDZRENFKTXQSY-SFHVURJKSA-N 357.498 1.747 30 50 FDEA C=CCN1C[C@@H]2CN(C(=O)COc3cccc(C)c3C)C[C@]2(C(=O)O)C1 91440724 ZHAUNIXWXLPKED-OXQOHEQNSA-N 358.438 1.713 30 50 FDEA COC(=O)c1cc(CSc2nc(=O)n3ncc(C#N)c3[nH]2)ccc1C 2325863689 UAJHNAOZARUOJL-UHFFFAOYSA-N 355.379 1.677 30 50 FDEA NC(=O)CN1C(C(=O)c2ccccc2)=C(O)c2ccccc2S1(=O)=O 100093363 LMYOLJFIEIQBBA-UHFFFAOYSA-N 358.375 1.286 30 50 FDEA Cc1n[nH]cc1C/N=C(/O)N(C)C[C@@H]1CCCN(C)[C@H]1c1cnn(C)c1 328630814 QFFNPOOPAKBQGI-WMLDXEAASA-N 359.478 1.881 30 50 FDEA N#Cc1ccc(N2CCN(C(=O)c3cccc(-n4cnnc4)c3)CC2)nc1 215998552 BUTSEGLNHQARMX-UHFFFAOYSA-N 359.393 1.496 30 50 FDEA Cc1nc(C(=O)N2CCN(C)[C@@H](c3nc(C4CC4)no3)C2)ccc1C#N 284526508 DCTDPSFGONHSNX-OAHLLOKOSA-N 352.398 1.651 30 50 FDEA Cc1nc(/C=C/C(=O)NS(=O)(=O)c2cccc(F)c2C#N)cs1 159930047 GNOMKKPSIOFIMI-AATRIKPKSA-N 351.384 1.981 30 50 FDEA Cc1[nH]c(CN2CCn3nc([C@@H](O)c4ccnn4C)cc3C2)cc1C#N 220146413 CLCWXHHIUUWCBQ-GOSISDBHSA-N 351.414 1.222 30 50 FDEA C#C[C@@H](NS(=O)(=O)c1ccc(-n2cc(C)cn2)c(F)c1)[C@@H]1CCOC1 170616407 KSCFQSRNDRLTLI-CZUORRHYSA-N 363.414 1.636 30 50 FDEA C=C(C)Cn1c(=O)c2c(nc(-n3nc(C)cc3C)n2C(C)C)n(C)c1=O 12516103 PDXPACUOZMDWPC-UHFFFAOYSA-N 356.430 1.856 30 50 FDEA C=CCOc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1OCC 55575795 NHCYARIVWSERCL-LBPRGKRZSA-N 351.355 1.698 30 50 FDEA C[C@H](O)Cc1cn(CC2CCN(C(=O)c3cccc(C#N)c3)CC2)nn1 23231409 YWJHWHGKXAZQNX-AWEZNQCLSA-N 353.426 1.625 30 50 FDEA N#Cc1ccc(CN2CCN(C(=O)C3CCC3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 72408464 XZJFSGJLHPQKCK-ZWKOTPCHSA-N 373.478 1.168 30 50 FDEA Cn1cccc1-c1cc(C(=O)N2CCN(c3ncccc3C#N)CC2)[nH]n1 91621352 VXZQWDPUDNRFGB-UHFFFAOYSA-N 361.409 1.644 30 50 FDEA N#Cc1ccc(N2CCC(C(=O)NC3CN(C(=O)C4CC4)C3)CC2)c(F)c1 1875297962 JTJIFZUFOPIIRO-UHFFFAOYSA-N 370.428 1.651 30 50 FDEA C[C@@H]1C[C@H]1C(=O)NC1CCC2(CC1)CN(c1ccnc(C#N)n1)CCO2 1875408017 MOHINCQHPGJBPZ-PPXVZNSRSA-N 355.442 1.638 30 50 FDEA C=C1[C@@H](O)[C@@H]2[C@@H](O)[C@@H](C)C[C@@]2(O)C(=O)C(C)=C[C@H]2[C@@H](C[C@H]1O)C2(C)C 1077993028 NVDZRSWQWPPKAI-KHIZPDDCSA-N 350.455 1.204 30 50 FDEA biogenic,in-vitro COCCN1C(=O)C[C@@H](CNCc2cccc(C#N)c2)[C@@H]1c1cnn(C)c1 275300446 MTWWXKJDGXUHTJ-FXAWDEMLSA-N 367.453 1.618 30 50 FDEA CC(=O)[C@@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C 1848443809 VNLQNGYIXVTQRR-MWMCQIFQSA-N 362.466 1.780 30 50 FDEA CCn1c(CC2CCN(Cc3cc(C#CCO)cs3)CC2)n[nH]c1=O 65494257 WPHHUFYKGYRJRF-UHFFFAOYSA-N 360.483 1.451 30 50 FDEA C=CC[C@]1(CO)CCCN(C(=O)c2ccc(N3CC(=O)NC3=O)cc2)C1 91690316 BQTBDHYUUBXJGJ-IBGZPJMESA-N 357.410 1.534 30 50 FDEA C[C@@H]1CC[C@H](NC(=O)c2ccc(F)o2)CN1C(=O)c1cnn(C)c1C#N 1875406725 KVNKQHTZABABER-MNOVXSKESA-N 359.361 1.447 30 50 FDEA C=CCN1C[C@H]2CN(C(=O)Cc3cn(C)c4ccccc34)C[C@@]2(C(=O)O)C1 1565531141 GEEIXVPZAKLWDR-KKSFZXQISA-N 367.449 1.752 30 50 FDEA COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c([N+](=O)[O-])cc1OC 100531486 QGINOGHQZNHHKP-MNWYTXGNSA-N 371.349 1.753 30 50 FDEA C[C@]12CC(=O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@]2(O)C(=O)CO 239159516 MFYSYFVPBJMHGN-VSAURAEQSA-N 360.450 1.990 30 50 FDEA C=CCn1cc(CN2CCN(c3cc(N4CCCC4)nc(N)n3)CC2)cn1 67851135 JWTNTAIAGRZLQI-UHFFFAOYSA-N 368.489 1.364 30 50 FDEA Cn1cc([C@@H]2[C@@H](CNc3cncc(C#N)n3)CCC(=O)N2C2CC2)cn1 952853053 XXLPAVMECZRVEW-XIKOKIGWSA-N 351.414 1.636 30 50 FDEA C=CCn1c(=O)c2c(nc3n2CCN3c2cccc(Cl)c2)n(C)c1=O 13539830 AUZMDRLPVYHZIS-UHFFFAOYSA-N 357.801 1.888 30 50 FDEA N#C[C@@H]1CN(S(=O)(=O)N2CCC[C@H]2c2cc(F)ccc2F)CCO1 2325782860 KZZHJWRWPKIVLY-DOMZBBRYSA-N 357.382 1.571 30 50 FDEA C=CCn1c(=O)c2c(nc3n2[C@@H](C)C(C)=NN3CCC(C)C)n(C)c1=O 10335203 DHGYUNBTCNBMQF-ZDUSSCGKSA-N 358.446 1.886 30 50 FDEA CCN1CCNC(=O)[C@H]1CC(=O)N1CCC(C#N)(c2ccccc2)CC1 20915488 ZSNOWPRAXXNBND-QGZVFWFLSA-N 354.454 1.281 30 50 FDEA CN(Cc1nccc(N)n1)[C@@H]1CCCN(C(O)=Nc2ccccn2)CC1 328653503 WWZBMWNGYOZNFK-CQSZACIVSA-N 355.446 1.986 30 50 FDEA COc1cc(O)c2c(c1)C=CC[C@H](O)[C@H](O)C(=O)C=CC[C@H](C)OC2=O 253683394 NEQZWEXWOFPKOT-GEWABHDNSA-N 362.378 1.600 30 50 FDEA biogenic,in-vitro C=CCN1C[C@H]2CN(C(=O)NCc3ccc(OC)cc3)C[C@@]2(C(=O)O)C1 1565527066 XZIFOWNZPOHIBO-KXBFYZLASA-N 359.426 1.409 30 50 FDEA Cn1cc([C@@H]2CN(/C(O)=N/C[C@H]3COc4ccccc4O3)CCO2)cn1 329939730 TZYITNMUSWPRBL-YOEHRIQHSA-N 358.398 1.547 30 50 FDEA CC(C)n1cc(C[C@H]2NC(=O)N(CCc3cccc(C#N)c3)C2=O)nn1 1875360897 LOORBSBDUPTVPP-MRXNPFEDSA-N 352.398 1.436 30 50 FDEA C#CCCC1(CCC(=O)N[C@@H](C)Cc2ccc(S(N)(=O)=O)cc2)N=N1 1875382367 ZAPUOBBETIQDBW-ZDUSSCGKSA-N 362.455 1.737 30 50 FDEA Cc1c(C#N)c2ccccc2n1CC(=O)N1CC[C@@]2(CN(C)C(=O)O2)C1 72126657 VHLUXKPXSSOYMO-LJQANCHMSA-N 352.394 1.875 30 50 FDEA CC(C)[C@H](C)/N=C(/O)[C@H]1CSCN1S(=O)(=O)c1cnc2n1CCC2 329996855 POJASGOZFOUPGG-NWDGAFQWSA-N 372.516 1.894 30 50 FDEA Cc1c(C(=O)N2CCC3(CC2)c2ccccc2C[C@H]3O)c[nH]c(=O)c1C#N 72126483 YWQDXIXJTYHRBV-GOSISDBHSA-N 363.417 1.646 30 50 FDEA O=C(O)COc1ccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc1 245226664 HMOZAQDHNBHCEI-XDQJVLNHSA-N 366.373 1.537 30 50 FDEA C=CCN1C(=O)/C(=C2/C(=O)N(CC(=O)O)c3ccccc32)SC1=S 2688852 KNQFCMFXHVVARR-SEYXRHQNSA-N 360.416 1.875 30 50 FDEA CCN1CCN(C(=O)C/N=C(/O)[C@@H]2CC(O)=N[C@H](CC(C)C)C2)CC1 328592281 GIJVEXNYEPKXLD-LSDHHAIUSA-N 352.479 1.888 30 50 FDEA C=CCN(C(=O)CCn1nc(C)c(C(C)=O)c1C)[C@H]1CCS(=O)(=O)C1 952961190 UYDWNONQNXMOHX-HNNXBMFYSA-N 367.471 1.294 30 50 FDEA C=CC[C@](C)(CO)CNC(=O)c1csc(N2CC(C)(N(C)C)C2)n1 2325825248 JOXDAGHFANOLHA-INIZCTEOSA-N 352.504 1.588 30 50 FDEA OCCC#Cc1ccc(CN2CCN(c3ncnc4[nH]cnc34)CC2)cc1 67771600 ANFGEPCMKJSZDH-UHFFFAOYSA-N 362.437 1.409 30 50 FDEA COc1nccc(N2CCC3(CCC(=O)N(CCCO)C3)CC2)c1C#N 91808564 MBAAAWOLSHQQBF-UHFFFAOYSA-N 358.442 1.553 30 50 FDEA N#Cc1cccnc1N1CCC(NC(=O)[C@@H]2CC(=O)OC23CCCC3)CC1 299758135 DBETYARSCRFNTM-INIZCTEOSA-N 368.437 1.914 30 50 FDEA N#Cc1c[nH]c(C(=O)NC2CC3(CCN(c4nnc(CO)s4)C3)C2)c1 1875406456 DWJUNRFUADFLEN-UHFFFAOYSA-N 358.427 1.019 30 50 FDEA Cc1nc[nH]c(=NCC23CC(NC(=O)[C@H]4C[C@H]4F)(C2)C(C)(C)O3)c1C#N 1875408309 SMFBKHVRDBVPIP-XCRWAPEOSA-N 359.405 1.045 30 50 FDEA CCc1cccc(N2C[C@@H](C(=O)N3CCN(C(=O)CC#N)CC3)CC2=O)c1 241644736 PTAFBSMQTFHQMC-INIZCTEOSA-N 368.437 1.186 30 50 FDEA C=C(C)Cn1c(=O)c2c(nc3n2CC(C)=NN3CCC(C)C)n(C)c1=O 10335942 MZBXUORQKBZZHQ-UHFFFAOYSA-N 358.446 1.715 30 50 FDEA C=C(C)COc1ccccc1C(=O)N(CCO)[C@@H]1CCS(=O)(=O)C1 55309296 JXZUQUDUGJZGFO-CQSZACIVSA-N 353.440 1.263 30 50 FDEA Cn1cc(CN/C(O)=N/C[C@H]2CCc3nc(C(F)(F)F)cn3C2)cn1 328622838 ISGDBKDHQSTBRD-SNVBAGLBSA-N 356.352 1.902 30 50 FDEA COCc1nc2n(n1)CCC[C@@H]2NS(=O)(=O)c1ccc(F)cc1C#N 126599880 QBXCHAUEDAUQNL-LBPRGKRZSA-N 365.390 1.249 30 50 FDEA N#Cc1cccc(C(=O)NCc2cc3n(n2)CCN(C(=O)C2CCC2)C3)c1 299786132 MVPAOXXDKFXCQW-UHFFFAOYSA-N 363.421 1.827 30 50 FDEA O=C1Oc2ccccc2C(=O)/C1=C\NCCc1nc(-c2ccccn2)no1 828327286 MZFKRXWKZCXHBX-ACCUITESSA-N 362.345 1.950 30 50 FDEA CNc1cc(C(=O)N[C@H]2CCOC[C@@H]2Oc2ccc(C#N)cc2)ccn1 1565513882 POTAWDHIBRGNCX-IRXDYDNUSA-N 352.394 1.961 30 50 FDEA C#CCCC1(CCC(=O)N[C@H](C)C(=O)N2CCC[C@H](C(=O)OC)C2)N=N1 2325894751 MLVCKCNEYXIZKV-KGLIPLIRSA-N 362.430 1.258 30 50 FDEA C#CCN1CC[C@H](N2CCN(Cc3cccc(OC)c3)CC2)CCC1=O 23363178 ZGEAPCPABVBNGU-LJQANCHMSA-N 355.482 1.827 30 50 FDEA O/C(=N/C[C@@H]1CCc2nccn2C1)N1CCn2c(nnc2C(F)(F)F)C1 329967189 VIEPNEXQYRPDOV-JTQLQIEISA-N 369.351 1.486 30 50 FDEA N#Cc1ccccc1-c1nc(CC(N)=O)nn1-c1ccc2c(c1)OCCO2 96139037 WWTSSKQBACSXDY-UHFFFAOYSA-N 361.361 1.605 30 50 FDEA Cc1nc(O)c(C#N)cc1C(=O)N1CC[C@]2(CCCN(CC3CC3)C2=O)C1 91416474 HJMOEZDRGIWSSA-HXUWFJFHSA-N 368.437 1.832 30 50 FDEA COc1nccc(-c2cccc(C(=O)NCCN3CCOCC3)c2)c1C#N 299791103 BZSVYOKAIVCBOR-UHFFFAOYSA-N 366.421 1.691 30 50 FDEA N#Cc1nc[nH]c1NC(=O)c1ccc(OCC(=O)N2CCCCC2)cc1 2100556813 IKQUGYGGPCGONT-UHFFFAOYSA-N 353.382 1.925 30 50 FDEA C=CC[C@]1(C(=O)O)CCCN(C(=O)CCc2c(C)nc3ncnn3c2C)C1 92003631 DPHLJJQBQYTKPR-IBGZPJMESA-N 371.441 1.943 30 50 FDEA C=CCN1C[C@H]2CN(C(=O)CCc3ccc(OC)cc3)C[C@@]2(C(=O)O)C1 1565513921 RQTZQLONGFCJPT-JXFKEZNVSA-N 358.438 1.659 30 50 FDEA C=CCN1C[C@@H](C)N(S(=O)(=O)c2ccc(C(=O)NC)cc2)C[C@H]1C 1506403356 XYKKICAZDVYJPB-ZIAGYGMSSA-N 351.472 1.316 30 50 FDEA C[C@H](OC(=O)c1c[nH]n2c1nc(=O)c1ccccc12)C(=O)N(C)CCC#N 919463126 KCKLAPJOMRFFMX-NSHDSACASA-N 367.365 1.093 30 50 FDEA C#CCCC1(CCC(=O)NC[C@@H]2OCCN(CC)[C@H]2c2cnn(C)c2)N=N1 2325886567 ARKCQWHHQUHDEX-WMZOPIPTSA-N 372.473 1.654 30 50 FDEA N#CCC1(O)CN(C(=O)c2cc(-c3ccc(Br)cc3)[nH]n2)C1 473369911 PCZBLHYGMYQFNW-UHFFFAOYSA-N 361.199 1.940 30 50 FDEA CN(Cc1nccc(N)n1)[C@@H]1CCCN(C(=O)c2sccc2C#N)CC1 328632592 LKZVFICOKPCYPZ-CQSZACIVSA-N 370.482 2.119 30 50 FDEA N#Cc1cccnc1N1CCc2ncnc(NC3CCOCC3)c2CC1 72433857 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CCC#CCN1C[C@@H](NC(=O)c2ccc3[nH]ccc3c2)C[C@H]1C(=O)NCC 96131032 CRJRNUMJFXQGOS-HKUYNNGSSA-N 366.465 1.890 30 50 FDEA NC(=S)C(=NNc1cccc(Cl)c1Cl)C(=O)N1CCOCC1 254669966 LZHOKJTWUAQAQQ-UHFFFAOYSA-N 361.254 1.906 30 50 FDEA C=CCN(C(=O)CCn1nc(C)c(C(C)=O)c1C)[C@@H]1CCS(=O)(=O)C1 952961191 UYDWNONQNXMOHX-OAHLLOKOSA-N 367.471 1.294 30 50 FDEA C#CCCC1(CCC(=O)N2CCN(C(=O)c3cc(C)[nH]n3)C[C@H]2C)N=N1 2325887008 QDGICLAWZRHHNN-CQSZACIVSA-N 356.430 1.747 30 50 FDEA C=CCN(c1ccc(C(=O)NCCCN2CCCC2)cc1)S(C)(=O)=O 10450144 DOFCYOACZIZPJW-UHFFFAOYSA-N 365.499 1.854 30 50 FDEA CC[C@H](/N=C(/O)c1cc(S(=O)(=O)N2CCCC2)ccc1O)[C@@H](C)O 331362007 ZSYQLTRPFCVEQU-RISCZKNCSA-N 356.444 1.641 30 50 FDEA CC[C@@H](NC(=O)C(=O)NCc1ccc(OC)c(C#N)c1)c1nccs1 1875258367 SPQXYYBTOFKBDF-CYBMUJFWSA-N 358.423 1.907 30 50 FDEA Cc1cc(C)c2c(=O)n(CC(=O)Nc3cccc(C#N)c3)c(=O)n(C)c2n1 12446290 GUYSQKCVTGZZNW-UHFFFAOYSA-N 363.377 1.222 30 50 FDEA Cc1c(/N=C(N)\N=C(/N)Nc2ccccc2)c(=O)n(-c2ccccc2)n1C 18207027 SGPQNPMPUAFFRT-UHFFFAOYSA-N 363.425 1.857 30 50 FDEA C=C(C)Cn1c(N/N=C(\C)c2ccccc2)nc2c1c(=O)n(C)c(=O)n2C 6262250 QRQYDKDQVXGCOR-FYJGNVAPSA-N 366.425 1.846 30 50 FDEA CN1C[C@@H](NC(=O)C2CCN(c3ccc(C#N)cc3F)CC2)CCC1=O 286649164 ZEMJUEMECKPUQU-HNNXBMFYSA-N 358.417 1.651 30 50 FDEA Cc1noc(C)c1C[C@@H](C)C(=O)NS(=O)(=O)c1cccc(F)c1C#N 160076203 UECJZLBCBHRTFY-SECBINFHSA-N 365.386 1.986 30 50 FDEA O=C(O)C[C@@H]1S/C(=N/N=C/c2cccc(Br)c2)NC1=O 4184464 IOACTLFRMUOGPE-RGEMTFFCSA-N 356.201 1.845 30 50 FDEA C=C(C)Cn1c(=O)c2c(nc(-n3nc(C)cc3C)n2CCC)n(C)c1=O 12516058 LVOQALQVJWPAGD-UHFFFAOYSA-N 356.430 1.685 30 50 FDEA CCN1CCN(S(=O)(=O)Cc2cccc(C#N)c2)C[C@H]1c1ncc[nH]1 328626196 LMCZEQPQEFDVRO-INIZCTEOSA-N 359.455 1.490 30 50 FDEA CCCn1c(N/N=C/c2ccc(Cl)cc2)nc2c1c(=O)n(C)c(=O)n2C 4816284 HLHDAOAGNNSNOJ-VXLYETTFSA-N 374.832 1.943 30 50 FDEA C[C@@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@]43CO)[C@@]1(O)CC[C@H]2C(=O)CO 254364166 IHZNUELTEHEUJT-OBQKJFGGSA-N 362.466 1.783 30 50 FDEA CC(=O)NCc1ccncc1O[C@H]1CCN(c2ncc(C#N)cc2F)C1 952849808 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Cc1nc(C(=O)N2C[C@@H](CO)[C@H](c3cnn(C(C)C)c3)C2)ccc1C#N 285003204 SMUQQCTXDBYQKY-IRXDYDNUSA-N 353.426 1.887 30 50 FDEA O=C(O)CO[C@@H]1COCC[C@H]1NC(=O)CC1=C(c2ccccc2)CCC1=O 222469355 VJOVWQOTEDXKEB-SJLPKXTDSA-N 373.405 1.568 30 50 FDEA N#Cc1ccc(N2CC[C@H](OC(=O)[C@@]34[C@@H]5[C@H]6C(=O)[C@H]3[C@@H]3[C@@H]6C[C@@H]5[C@@H]34)C2=O)cc1 800260526 JJCMAVWVJFGEQB-WOENDVBCSA-N 374.396 1.534 30 50 FDEA COCCN1CCC[C@@]2(CCCN2C(=O)c2ccc(C#N)cc2F)C1=O 2356158880 CTRHVKMPMJTNEE-LJQANCHMSA-N 359.401 1.941 30 50 FDEA NC(=S)N1N=C(c2ccccc2)/C(=N\Nc2ccc(C(=O)O)cc2)C1=O 100507717 BRTXJIKBDDFUCX-XSFVSMFZSA-N 367.390 1.643 30 50 FDEA Cn1c(CN2CCOCC2)nnc1[C@@H]1CCCN(c2ccc(C#N)cn2)C1 72408834 VLESVMKYUSHSGR-MRXNPFEDSA-N 367.457 1.298 30 50 FDEA Cc1nc([C@H](NC(=O)c2cc(C#N)c[nH]2)c2ccc3c(c2)OCCO3)no1 377989382 CMCPRMPETPUFPL-MRXNPFEDSA-N 365.349 1.868 30 50 FDEA C=CCN1CC[C@@]2(CCC1=O)CN(CC(=O)NCc1ccco1)CCN2C 92002376 GBJFPDLXYDFKAU-FQEVSTJZSA-N 374.485 1.081 30 50 FDEA N#Cc1nccnc1N1CC[C@@]2(CCCCN(C(=O)c3cc[nH]n3)C2)C1 1875406128 XQFPRPFEVGVVRW-SFHVURJKSA-N 351.414 1.594 30 50 FDEA C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)OCC)cc2)C(=O)NC1=S 2995258 ZWTJLTIZMUODNV-GXDHUFHOSA-N 374.418 1.441 30 50 FDEA CC(C)c1ccccc1OC[C@H](O)CNS(=O)(=O)C[C@@H]1C[C@H]1C#N 1875298056 NHSSIECSPPJGHU-SOUVJXGZSA-N 352.456 1.629 30 50 FDEA COCCN1C[C@@H]2CC[C@H]1CN(C(=O)c1cccc(C#CC(C)(C)O)c1)C2 1565529194 LNAZXJLOKARKHM-ICSRJNTNSA-N 370.493 1.992 30 50 FDEA C=CCOc1ccccc1C(=O)N1CC[C@@H](N(C)Cc2nccc(N)n2)C1 276529778 QZHUDVRRVBHQRV-OAHLLOKOSA-N 367.453 1.970 30 50 FDEA N#Cc1ccc(S(=O)(=O)N2CCC[C@]23CCCN(C2CC2)C3=O)cc1 2356148949 BIAIDKPXPHGVCL-SFHVURJKSA-N 359.451 1.866 30 50 FDEA C=C(C)COc1cccc(C(=O)N2CCN(CCn3cncn3)CC2)c1 55568989 QPVGUYYKHXGSSL-UHFFFAOYSA-N 355.442 1.691 30 50 FDEA Cc1nn(C)c2[nH]c(=NC[C@@H]3CC[C@H](NC(=O)C4CC4)C3)c(C#N)cc12 1875337500 WLXYKCXRWGVQJE-DOMZBBRYSA-N 352.442 1.677 30 50 FDEA Cc1[nH]c2ccc(C#N)cc2c1CCNC(=O)CN1CCC(C(N)=O)CC1 92001361 BSYWSSJQKMJHDG-UHFFFAOYSA-N 367.453 1.204 30 50 FDEA O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1/N=C/c1cc([N+](=O)[O-])ccc1O 252428659 SKYKGDXCMYRMOX-NJUCXSGFSA-N 353.334 1.687 30 50 FDEA Cc1nn(C)c2[nH]c(=N[C@H](C)[C@H]3CCN(C(=O)C4CC4)C3)c(C#N)cc12 1875336532 AFVBTZRYFHQGLQ-RISCZKNCSA-N 352.442 1.629 30 50 FDEA C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@@]2(O)C(=O)CO 239173628 OIGNJSKKLXVSLS-UHGZNKHPSA-N 360.450 1.558 30 50 FDEA in-vitro C[C@H]1C[C@@H]2[C@H]3CC[C@@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@H]2[C@@]2(C)C=CC(=O)C=C12 254625058 VHRSUDSXCMQTMA-BFACJWNDSA-N 374.477 1.804 30 50 FDEA C=C(C)[C@H]1OCC[C@@H]1CNC(=O)C(=O)N[C@H]1CC[C@H](C(=O)OCC)CC1 1875281529 GEVBWNUVPNIZQS-KLHDSHLOSA-N 366.458 1.322 30 50 FDEA N#Cc1nccnc1N1CCN(Cc2cc3ccc(F)cc3[nH]c2=O)CC1 67587046 YEPYCMCNVJITNQ-UHFFFAOYSA-N 364.384 1.651 30 50 FDEA C=CCNC(=O)c1cccc(S(=O)(=O)N(C)CCc2ccncc2)c1 95505543 BJZDXSAAKMLGCG-UHFFFAOYSA-N 359.451 1.861 30 50 FDEA CCCn1cc(C(=O)N2CCCN(c3nccnc3C#N)CC2)c(C)n1 1772814826 DDCAOCRUIKLCJW-UHFFFAOYSA-N 353.430 1.616 30 50 FDEA N#Cc1ccc(S(=O)(=O)NC[C@H]2CCc3nccn3C2)c(Cl)c1 328617243 CNXBJYIEQYGQCT-GFCCVEGCSA-N 350.831 1.949 30 50 FDEA CN1CC[C@]2(CCN(/C(O)=N/C[C@@H]3CCn4ncc(C(=N)O)c4C3)C2)C1 330199425 VKPMXOFNFPTFDS-ACJLOTCBSA-N 360.462 1.270 30 50 FDEA CC1(C(=O)N2C[C@@]34CCC[C@@]3(C2)CN(c2ncccc2C#N)C4)COC1 1875406929 OXLFQYSSIIZDJA-PMACEKPBSA-N 352.438 1.809 30 50 FDEA CN1CCC(/N=C(/O)N2CCO[C@H](c3ccnc(N4CCCC4)n3)C2)CC1 328614268 AESMLZDCJANQAF-KRWDZBQOSA-N 374.489 1.458 30 50 FDEA Cc1noc(C)c1C[C@H](C)C(=O)NS(=O)(=O)c1cccc(F)c1C#N 160076334 UECJZLBCBHRTFY-VIFPVBQESA-N 365.386 1.986 30 50 FDEA CN(C)C[C@]1(O)CCN(C(=O)c2ccc(-c3cccc(C#N)n3)cc2)C1 426712009 IHKIZUIRCWQNCN-HXUWFJFHSA-N 350.422 1.759 30 50 FDEA N#Cc1ccccc1N1CCN(c2cc([C@H]3C[C@@H](O)C3)nc(N)n2)CC1 244884106 YFKJGBOVQPTTMR-GASCZTMLSA-N 350.426 1.495 30 50 FDEA N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(O)cc12 1875387881 BXAVVMNUDHIKSU-JTQLQIEISA-N 360.320 1.430 30 50 FDEA C=C(C)Cn1c(=O)c2c(nc3n(-c4cccc(O)c4)c(C)cn23)n(C)c1=O 12575015 VSNNDMKLBZNEOT-UHFFFAOYSA-N 365.393 1.729 30 50 FDEA C[C@@]1(O)CCOC2(CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)C1 1704325269 KYJJLNKFKYKHFX-MRXNPFEDSA-N 350.440 1.643 30 50 FDEA CC[C@@H]1c2ccsc2CCN1C(=O)CN(CC#N)S(=O)(=O)N(C)C 330841951 KDVCLLQZXSNZSC-CYBMUJFWSA-N 370.500 1.216 30 50 FDEA Cc1cc(C)nc(N=C(O)N2C[C@@H](O)[C@H](N(C)Cc3nnc(C)o3)C2)c1 328635805 NPLWWWFRKNQSLJ-ZIAGYGMSSA-N 360.418 1.112 30 50 FDEA N#Cc1ccc(N2CCN(C(=O)CCCN3CCCC3=O)CC2=O)cc1 82133606 MVJCJVKJGZJWSD-UHFFFAOYSA-N 354.410 1.136 30 50 FDEA C=CCOc1cccc(C(=O)N2CCN(c3cc(C)nc(N)n3)CC2)c1 952961349 IFCDOSLJKVQXJV-UHFFFAOYSA-N 353.426 1.894 30 50 FDEA COc1ccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)NC(=N)N)cc2)cc1 4982360 BHVPJYUSLHNJHR-ZHACJKMWSA-N 374.422 1.675 30 50 FDEA CS(=O)(=O)N1CC[C@H](C/N=C(/O)c2cccnc2C(F)(F)F)C1 331023702 UPXVVYUQIYZOMN-SECBINFHSA-N 351.350 1.687 30 50 FDEA N#Cc1ccc(NC(=O)NC[C@H](c2cccnc2)N2CCOCC2)cn1 299780021 QIXCDJMXRPBHIR-QGZVFWFLSA-N 352.398 1.543 30 50 FDEA N#C[C@@H](C(=O)c1cc(O)nc(C2CC2)c1)c1cccc(S(N)(=O)=O)c1 1875339945 DFWRPINZZOGILG-CQSZACIVSA-N 357.391 1.802 30 50 FDEA O=C(O)CO[C@H]1COCC[C@@H]1NC(=O)CC1=C(c2ccccc2)CCC1=O 1565516653 VJOVWQOTEDXKEB-WMZOPIPTSA-N 373.405 1.568 30 50 FDEA N#Cc1ccc(S(=O)(=O)N2CCNC[C@H]2c2cccnc2)c(Cl)c1 253415948 FHGZIUBQDNBHPR-HNNXBMFYSA-N 362.842 1.942 30 50 FDEA C#CCCC1(CCNC(=O)C2=NN(c3ccc(F)cc3)C(=O)CC2=O)N=N1 2325893663 PSZCRWLIFICZFP-UHFFFAOYSA-N 369.356 1.569 30 50 FDEA C=CCn1c(SCC(=O)N2CCOCC2)nnc1-c1ccccc1O 2851451 JOKHHBHWDYKSMC-UHFFFAOYSA-N 360.439 1.788 30 50 FDEA Cc1c(C#N)c2ccccc2n1CC(=O)N1CC[C@]2(CN(C)C(=O)O2)C1 72126656 VHLUXKPXSSOYMO-IBGZPJMESA-N 352.394 1.875 30 50 FDEA CC1(C(=O)N2C[C@@]34CCC[C@]3(C2)CN(c2ncccc2C#N)C4)COC1 1875406928 OXLFQYSSIIZDJA-BGYRXZFFSA-N 352.438 1.809 30 50 FDEA C=CCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(C)ccc1OCC 952961221 ZAVTUIPTQBADBU-AWEZNQCLSA-N 373.496 1.758 30 50 FDEA N#Cc1cc(F)cc(C(=O)N[C@H]2CCN(Cc3ccccn3)C[C@@H]2O)c1 1565505842 SCHNPSOOPJDPGR-ROUUACIJSA-N 354.385 1.458 30 50 FDEA Cc1nc2c(c(N(C)C)n1)CCN(C(=O)c1cc(C#N)c(O)nc1C)C2 71388765 CHBGGLJRNDXBOL-UHFFFAOYSA-N 352.398 1.330 30 50 FDEA Cc1nsc(NC(=O)N[C@H]2CCCN(c3nccn(C)c3=O)C2)c1C#N 459562379 BGXTWTKKUBYHLV-NSHDSACASA-N 373.442 1.207 30 50 FDEA CNc1cc(C(=O)N[C@@H]2CCOC[C@H]2Oc2ccc(C#N)cc2)ccn1 220330865 POTAWDHIBRGNCX-IAGOWNOFSA-N 352.394 1.961 30 50 FDEA CCc1cc(C#N)ccc1NC(=O)N1CCNC(=O)[C@@H]1Cc1c[nH]cn1 95530361 PTBDLBBAVVZNMS-INIZCTEOSA-N 352.398 1.419 30 50 FDEA Cc1ncc(CC(=O)N2CC3(CCC[C@H]3Nc3cncc(C#N)n3)C2)o1 1875406561 HMDSYWKKHHUSKC-OAHLLOKOSA-N 352.398 1.680 30 50 FDEA O=C(C#Cc1ccccc1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 13323917 RWOCXMPMPDPXGM-UHFFFAOYSA-N 372.421 1.710 30 50 FDEA C#CCCC1(CCNC(=O)c2c(C)nn(C)c2-n2nc(C)nc2C)N=N1 2325887433 QXJDBBYAITXKQJ-UHFFFAOYSA-N 354.418 1.621 30 50 FDEA C[C@H]1O[C@H]1CS(=O)(=O)Cc1cc2c(cc1Br)OCCO2 225473301 OQBMMLVCONBAHZ-OQPBUACISA-N 363.229 1.922 30 50 FDEA N#Cc1cccnc1N1CCN(c2nccc(N3CCC[C@H](O)C3)n2)CC1 65417460 JUICDOKZUBIULW-INIZCTEOSA-N 365.441 1.031 30 50 FDEA COC(=O)c1n[nH]cc1-c1cc(-c2sc(N)nc2C)nc(N)c1C#N 71575188 UENKXZKCILQLJU-UHFFFAOYSA-N 355.383 1.726 30 50 FDEA CC1(F)CC(NC(=O)[C@]23CCOC[C@H]2CN(c2nccnc2C#N)C3)C1 952850126 ZENJGDZGJPRWCO-KUPSXRCWSA-N 359.405 1.198 30 50 FDEA CN(C)c1nc(O)cc(CN(C)[C@@H]2CCN(c3ccc(C#N)cc3)C2)n1 275862346 XPXNMMRYXRGRLK-QGZVFWFLSA-N 352.442 1.831 30 50 FDEA Cc1cc(=O)n2c3ccccc3n(C[C@H](O)CN3CCCC3)c2c1C#N 4758003 OVUAANGIRUYVRY-OAHLLOKOSA-N 350.422 1.891 30 50 FDEA CCOc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc([N+](=O)[O-])c1O 101021665 XTIPKCWKHBWVRX-HIZMZYMTSA-N 371.349 1.840 30 50 FDEA Cn1cc(N=C(O)N2CCC[C@@H](N(C3CCC3)S(C)(=O)=O)CC2)cn1 328654920 XVMKDLAACCISQN-OAHLLOKOSA-N 369.491 1.634 30 50 FDEA N#Cc1cccnc1N1CCC(NC(=O)c2nnc3n2CCCC3)CC1 534653265 XKZKKJZQNPHUBZ-UHFFFAOYSA-N 351.414 1.280 30 50 FDEA Cn1c(-c2ccc3c(c2)OCO3)nn(-c2cc(C#N)cc(F)c2O)c1=O 1875320452 DWAHEOGUNLPEKU-UHFFFAOYSA-N 354.297 1.683 30 50 FDEA N#Cc1ccc(N2CCC(C(=O)NCC3(n4nccn4)CC3)CC2)nc1 1875302451 QVXKNMLYTDYXEU-UHFFFAOYSA-N 351.414 1.067 30 50 FDEA Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1NC(=O)c1ccc(C#N)nc1 1136998152 FKYNVHJHTNURSV-AWEZNQCLSA-N 359.411 1.379 30 50 FDEA C=C1[C@H](O)C[C@@H]2[C@H](C=C(C)C(=O)[C@]3(O)C[C@H](C)[C@H](O)[C@H]3[C@H]1O)C2(C)C 1077993027 NVDZRSWQWPPKAI-HTKDPZRDSA-N 350.455 1.204 30 50 FDEA biogenic,in-vitro C=CCN1C[C@H]2CN(C(=O)CCc3cccc(OC)c3)C[C@@]2(C(=O)O)C1 1565510467 VLALCGPXDLRBFV-JXFKEZNVSA-N 358.438 1.659 30 50 FDEA COCCOC(=O)NC(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1 169808869 XHSIDPZGEXRALQ-UHFFFAOYSA-N 364.207 1.890 30 50 FDEA CCNS(=O)(=O)c1ccc(C)c(C(O)=NOC2CCN(C)CC2)c1 328589813 IDSOXDCNJLPABY-UHFFFAOYSA-N 355.460 1.624 30 50 FDEA CCNC(=O)[C@@H]1C[C@H](NC(=O)c2ccc(C#N)nc2)CN1C1CCCC1 96162160 XVMAALOAMHKJOB-RDJZCZTQSA-N 355.442 1.205 30 50 FDEA CCn1cnc2c(c1=O)CCN(S(=O)(=O)Cc1cccc(C#N)c1)C2 189210817 WHPBEOGFCUMEAB-UHFFFAOYSA-N 358.423 1.023 30 50 FDEA Cc1nc(C)c(C(=O)N2CCCN(C(=O)c3cc(C#N)c[nH]3)CC2)s1 1772708941 KYQVASSEJUPMBT-UHFFFAOYSA-N 357.439 1.948 30 50 FDEA N#Cc1cc(S(=O)(=O)NC[C@H]2CCc3nccn3C2)ccc1Cl 328634518 UBIDYNHSWUWBTL-LLVKDONJSA-N 350.831 1.949 30 50 FDEA CCOC(=O)C(C(=O)OCC)=C(N)N/N=C/c1ccc(O)c(OCC)c1 4689464 MCSMVSLWJFUEPO-VXLYETTFSA-N 365.386 1.011 30 50 FDEA O=C1[C@@H]2[C@H](C(=O)N1/N=C/c1cc([N+](=O)[O-])c(O)cc1O)[C@H]1C=C[C@H]2C12CC2 105209561 RFANXZJDXURZHL-OTPGPSQCSA-N 369.333 1.537 30 50 FDEA CC[C@H](C(=O)N=c1ccn(-c2ncccc2Cl)[nH]1)n1cnc(C#N)n1 1875318356 HCSIKYKGPZXLLP-LLVKDONJSA-N 356.777 1.396 30 50 FDEA Cc1cnc(C#N)nc1N1CC[C@@H]2[C@@H](CCCN2C(=O)[C@H]2C[C@@H](O)C2)C1 1875408184 QCHBHSFOXRYSNW-CAOSSQGBSA-N 355.442 1.245 30 50 FDEA CC1(C)OB(c2ccc(CN3CCS(=O)(=O)CC3)cc2)OC1(C)C 169972458 PZWLWAYUUJLSJL-UHFFFAOYSA-N 351.277 1.216 30 50 FDEA in-vitro N#Cc1cc(F)cc(C(=O)N2CCC3(CCc4c(O)nc(=N)[nH]c43)CC2)c1 1857723958 DZQVMCXVTKLUMU-UHFFFAOYSA-N 367.384 1.726 30 50 FDEA Cc1n[nH]cc1C/N=C(/O)N1CCO[C@@H](c2ccnc(N3CCCC3)n2)C1 328624070 JQEUAEAREYZZKF-MRXNPFEDSA-N 371.445 1.596 30 50 FDEA N#Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)O)C2)cc1Br 262898059 XKAYFXNTNYFCLD-JTQLQIEISA-N 373.228 1.806 30 50 FDEA C[C@H]1CCC[C@@H](C)N1CC(=O)N1CCN(c2ccc(C#N)cc2)C(=O)C1 82097004 QAIDNSKOGAUMLB-IYBDPMFKSA-N 354.454 1.996 30 50 FDEA C=CCN1CC[C@@]2(CCC1=O)CN(Cc1cccc3nonc13)CCN2C 91985815 YAXMIUPGFLZVAE-FQEVSTJZSA-N 369.469 1.908 30 50 FDEA CCOC(=O)CN(Cc1ncccn1)C(=O)[C@@H](C)Oc1cccc(C#N)c1 170603254 GOQNHFJESZTMPY-CQSZACIVSA-N 368.393 1.707 30 50 FDEA N#Cc1ccc(N2CC[C@H](OC(=O)[C@]34[C@H]5C(=O)[C@H]6[C@H]7C[C@@H]([C@@H]63)[C@H]4[C@H]75)C2=O)cc1 800260527 JJCMAVWVJFGEQB-XYGUZDGESA-N 374.396 1.534 30 50 FDEA CN[C@@H](CC(C)(C)C)C(=O)NS(=O)(=O)Cc1ccc(C#N)cc1F 2325777826 IIKGABGMPWSSTQ-AWEZNQCLSA-N 355.435 1.668 30 50 FDEA CN(C)c1ncc2c(n1)[C@@]1(CCCN(c3ncnc(N)c3C#N)C1)CC2 2356146982 CKDGDOJBEOLDBO-SFHVURJKSA-N 350.430 1.271 30 50 FDEA C#CCNC(=O)c1ccc(=NCc2cccc(C(=O)N3CCCC3)c2)[nH]c1 1875257945 DAMCNGBAGDEXSR-UHFFFAOYSA-N 362.433 1.715 30 50 FDEA N#Cc1cccc(C2(C(=O)N[C@@H]3C[C@@H](Cn4cccn4)C[C@H]3O)CC2)c1 1875402096 BGCXNMOZZWUASU-KBAYOESNSA-N 350.422 1.742 30 50 FDEA O/C(=N/CCn1cccn1)N1CC[C@H](Oc2cccnc2N2CCCC2)C1 328620110 GRSMFSOFFUNETL-INIZCTEOSA-N 370.457 1.946 30 50 FDEA C=CCn1c(=O)c2c(nc3n(-c4ccccc4O)c(C)cn23)n(C)c1=O 10233443 VYZJTBBDOLMHDC-UHFFFAOYSA-N 351.366 1.339 30 50 FDEA CCOc1cc(B2OC(C)(C)C(C)(C)O2)ccc1C(=O)N1CCOCC1 170004433 AIYQBAZOULPFKJ-UHFFFAOYSA-N 361.247 1.857 30 50 FDEA COCC/N=C(/O)c1c[nH]nc1[C@@H]1CCCN(S(=O)(=O)C2CC2)C1 328604620 KKLVLIKVSSKMSB-LLVKDONJSA-N 356.448 1.032 30 50 FDEA Cn1c(N[C@@H](c2ccccc2)C2CCOCC2)c(C#N)c(=O)n(C)c1=O 369345357 KNEKGXCWAAWNST-INIZCTEOSA-N 354.410 1.535 30 50 FDEA C=CCOc1cccc(C(=O)N2CCC3(CC2)NC(=O)C[C@@H]3C(=O)O)c1 95376171 BZRVCKFQVVHCEP-OAHLLOKOSA-N 358.394 1.447 30 50 FDEA Cc1nc(NS(=O)(=O)c2ccc(C#N)c(Cl)c2)nc(N(C)C)n1 253428117 HWTRIUVBWOMLNE-UHFFFAOYSA-N 352.807 1.572 30 50 FDEA C[C@@H](NCc1cc(O)n2ncc(C#N)c2n1)c1ccc2c(c1)NC(=O)CO2 2325849845 BYVZTDVYCWWPDM-SNVBAGLBSA-N 364.365 1.488 30 50 FDEA C#CCCC1(CCNC(=O)CCNC(=O)c2ccc3c[nH]nc3c2)N=N1 2325893542 CPBKIKZZFINZJD-UHFFFAOYSA-N 352.398 1.765 30 50 FDEA Cc1[nH]c(=O)c(C#N)cc1C(=O)N[C@H](Cc1ccccn1)[C@H]1C[C@@H](O)C1 219407911 GVCCIMMAWMVVMG-SRCQZFHVSA-N 352.394 1.062 30 50 FDEA Cc1c(C#N)c2ccccc2n1CC(=O)N1CCC[C@@](O)(CN(C)C)C1 72163731 UQSHRTCTFXQTTN-HXUWFJFHSA-N 354.454 1.737 30 50 FDEA N#CCCn1ncc(C(=O)NC[C@@H]2CN3CCN2CC3)c1-c1ccccc1 428524302 UJGNGJKRPXDSMH-QGZVFWFLSA-N 364.453 1.193 30 50 FDEA N#CC1(c2ccccc2)CCN(C(=O)[C@H]2CC3(CCNCC3)CN2)CC1 72122516 DQRBBJWXKGPAQE-GOSISDBHSA-N 352.482 1.802 30 50 FDEA C[C@@H]1CN(c2nccnc2C#N)CCN1C(=O)c1occ2c1CCOC2 376062717 VBHOHXOTAWSRTB-GFCCVEGCSA-N 353.382 1.365 30 50 FDEA N#Cc1cc2c(nc1N1CCC(N3CCCS3(=O)=O)CC1)CCCC2 334119558 KDPZACUGUHKRBP-UHFFFAOYSA-N 360.483 1.836 30 50 FDEA C=CCCC(=O)N1C[C@H](NC(=O)Cc2ccccc2C)C[C@H]1C(=O)NCC 96164288 NFWSKDYDABMNHD-MSOLQXFVSA-N 371.481 1.726 30 50 FDEA C[C@]12CCC(=O)C=C1CC[C@@H]1[C@H]3CC[C@@H](C(=O)CO)[C@]3(C=O)C[C@H](O)[C@H]12 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355.442 1.436 30 50 FDEA CN(C)CC1(C(=O)N[C@H]2C[C@@H]3CN(c4ccnc(C#N)n4)C[C@@H]3C2)CC1 1875406191 ZETCNDQIUJSQJG-FICVDOATSA-N 354.458 1.021 30 50 FDEA C=CCOc1cccc(C(=O)N2CCC3(CC2)C(=O)NCCCN3C)c1 67675762 CHDFVKBNYJDPKK-UHFFFAOYSA-N 357.454 1.678 30 50 FDEA CN1CC[C@H](CNC(=O)c2ccc(-c3cnc4c(C#N)cnn4c3)cc2)C1 534653103 KNGXNGAVURIZGD-CQSZACIVSA-N 360.421 1.949 30 50 FDEA C#CCCN(C)CC(=O)N1CC[C@](c2nc(C3CC3)no2)(C(F)(F)F)C1 952893711 JTKMABGYUWIKLZ-INIZCTEOSA-N 370.375 1.935 30 50 FDEA C/C(=N\Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(C)C)c1ccccc1 4032251 YFKYGFAMZVOSET-CIAFOILYSA-N 354.414 1.915 30 50 FDEA CCOC(=O)C1=C(N)N(C)c2ccccc2[C@@]12C(=O)OC(C)=C2C(C)=O 4865828 MLJZIWPGVHNOFA-IBGZPJMESA-N 356.378 1.527 30 50 FDEA CCO[C@@H]1C[C@H](O)C12CCN(/C(O)=N/[C@@H]1CC(=O)N([C@@H]3C[C@@H]3C)C1)CC2 330165136 WPWIAHVIBHRLDU-CQJMVSDSSA-N 365.474 1.162 30 50 FDEA C[C@@H]1CC(=O)NCCN1C(=O)C1CCN(c2ccc(C#N)cc2F)CC1 375805115 LBIDVAJIWRNCDY-CYBMUJFWSA-N 358.417 1.651 30 50 FDEA 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365.349 1.868 30 50 FDEA C[C@@H]1Oc2ccccc2C=C1/C=N/N1C(=S)N[C@@H]2CS(=O)(=O)C[C@@H]21 226888223 NHXHRCKGGJREMZ-PKJDIPLPSA-N 363.464 1.192 30 50 FDEA C=CCNC(=O)NC(=O)[C@H](C)N[C@H]1CCO[C@@H]1c1ccc(F)c(F)c1 192143920 JWCCCHYQIUEJOL-NZVBXONLSA-N 353.369 1.785 30 50 FDEA C#CC[C@@H]1NC(=O)N(C[C@H](O)CO[C@H](C)c2ccc(Cl)cc2)C1=O 225437385 QFWHAZHFYHGDIG-UGFHNGPFSA-N 350.802 1.722 30 50 FDEA CN1C[C@H](/N=C(/O)N2CCC[C@@H]2c2n[nH]c(-c3ccccc3)n2)CC1=O 329518078 POGYZWGIKGXBNK-ZIAGYGMSSA-N 354.414 1.753 30 50 FDEA CC(=O)c1ccc(C(=O)N2CCN(c3nccnc3C#N)C[C@H]2C)s1 332433466 XIGRUOIMXSIMEX-LLVKDONJSA-N 355.423 1.963 30 50 FDEA N#Cc1cnc(N2CCC(Oc3ccccc3F)(C(=O)O)CC2)nc1N 72423092 ASVMKSYXDJTRKU-UHFFFAOYSA-N 357.345 1.572 30 50 FDEA Cc1cc(C)c(C#N)c(-c2ccc(C(=O)N3CCN(CCO)CC3)cc2)n1 426425201 IGWATHXTZOKPKV-UHFFFAOYSA-N 364.449 1.987 30 50 FDEA C=CCOc1ccccc1NC(=O)N1C[C@H](O)[C@@H](N2CCN(C)CC2)C1 97694757 JPKWPTCVRZHSIH-IRXDYDNUSA-N 360.458 1.076 30 50 FDEA Cn1cnnc1C[C@]1(O)CCCN(C(=O)c2cc(C#N)ccc2Cl)C1 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N#Cc1ccc(/C=N/N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)c([N+](=O)[O-])c1 105208763 GLDDWSQVBNYEPI-HNONJZJJSA-N 362.345 1.998 30 50 FDEA COc1ccc(C(=O)N2CCN(c3ccccc3C#N)C(=O)C2)c(O)c1 82093038 DHFNRMLXIVSQTC-UHFFFAOYSA-N 351.362 1.761 30 50 FDEA C#C[C@@H](C(=O)N1CCC(c2nccc(N3CCOCC3)n2)CC1)C(C)C 2325811416 XZLCMXKTCZNPNE-QGZVFWFLSA-N 356.470 1.925 30 50 FDEA C#CCCC1(CCNC(=O)[C@@H](N)CCc2c[nH]nc2C(F)(F)F)N=N1 2325900782 IZZJMDVCDUDFJL-NSHDSACASA-N 356.352 1.770 30 50 FDEA CC[C@H]1c2ccsc2CCN1C(=O)CN(CC#N)S(=O)(=O)N(C)C 330841952 KDVCLLQZXSNZSC-ZDUSSCGKSA-N 370.500 1.216 30 50 FDEA COc1ccc(Br)cc1CN(CC#N)S(=O)(=O)N(C)C 283597413 STSZBPAQTGTRKD-UHFFFAOYSA-N 362.249 1.590 30 50 FDEA Cc1c[nH]c(C#N)nc1=N[C@@H](CNC(=O)[C@H]1C[C@@H](O)C1)c1ccccc1 1875406235 ZWUONDOEPPKOEQ-XHSDSOJGSA-N 351.410 1.119 30 50 FDEA C=CCN1CC[C@]2(CCC1=O)CN(Cc1cnn(CC=C)c1)CCN2C 107639614 IXMAOEYWCOAKLX-HXUWFJFHSA-N 357.502 1.754 30 50 FDEA Cc1cc(C)c(C#N)c(N2CCN(C3CCN(C)CC3)[C@H](CCO)C2)n1 72411767 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C#CCCC1(CCC(=O)N(C)[C@H]2CS(=O)(=O)C23CCOCC3)N=N1 1875368751 NPPPBYLVJKDHFF-ZDUSSCGKSA-N 353.444 1.147 30 50 FDEA CN(C[C@@H]1CCCN(CCO)C1)S(=O)(=O)c1ccc(C#N)cc1Cl 952962464 FMZRURRCOGGBED-AWEZNQCLSA-N 371.890 1.536 30 50 FDEA Cc1nc(-c2cn([C@H]3CCCN(C(=O)c4ccc(C#N)cc4)C3)nn2)no1 169777883 UQSAFMRGZLSAGT-HNNXBMFYSA-N 363.381 1.986 30 50 FDEA C[C@H](c1ccncc1)N1CCC(/N=C(/O)N2CC[C@@](F)(CO)C2)CC1 328706684 PSUNRWJWHFJGOX-KDOFPFPSSA-N 350.438 1.927 30 50 FDEA C=CCN(CC(=O)Nc1ccc(Cl)c(OC)c1)[C@H]1CCS(=O)(=O)C1 65460813 DNDGDLBYEMUPMU-ZDUSSCGKSA-N 372.874 1.962 30 50 FDEA Cc1nnc(-c2cccc(C#N)c2)n1CC(=O)N1CCOC[C@@H]1C1CC1 367235033 XTSJGXPFTHQQOL-QGZVFWFLSA-N 351.410 1.763 30 50 FDEA CC1=C[C@@H]2[C@H](CC=C(CO)[C@@H](O)[C@@H]3[C@@H](O)[C@@H](C)C[C@]3(O)C1=O)C2(C)C 1775937568 XKXYJTIBKZGIPR-HTVPUICOSA-N 350.455 1.205 30 50 FDEA COc1nccc(-c2cccc(C(=O)N3CCC[C@@H](C(N)=O)C3)c2)c1C#N 299764279 RFUBNDXLLKEOTN-OAHLLOKOSA-N 364.405 1.966 30 50 FDEA O=C1Oc2ccccc2C(=O)/C1=C\NCC(=O)N1CCc2ccccc2C1 827972694 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N#CC1(CS(=O)(=O)NC(=O)C(F)(F)C2CCOCC2)CCCCC1 791876843 NTJZCSHAMWYVHR-UHFFFAOYSA-N 364.414 1.968 30 50 FDEA Cc1n[nH]cc1C/N=C(/O)N1CCO[C@H](c2ccnc(N3CCCC3)n2)C1 328624069 JQEUAEAREYZZKF-INIZCTEOSA-N 371.445 1.596 30 50 FDEA C#CCSc1cccc(C(=O)OC[C@@H]2NC(=O)[C@@H]3CCCN3C2=O)c1 2325760322 MHLMHNHAIXEZPP-GJZGRUSLSA-N 358.419 1.058 30 50 FDEA CCNC(=O)[C@@H]1C[C@H](NC(=O)c2ccc(C#N)nc2)CN1Cc1ccoc1 96138188 PPWPIKXGIUJLRR-IRXDYDNUSA-N 367.409 1.055 30 50 FDEA C=CCN1C[C@H](C(=O)NC2CCN(Cc3cccc(O)c3)CC2)CC1=O 952871910 GIIPODSXEOAPPJ-MRXNPFEDSA-N 357.454 1.507 30 50 FDEA C=CCn1cc(CN2CCCN(C(=O)c3ccnc(OC)c3)CC2)cn1 1775981806 WUKVMVQANCMECN-UHFFFAOYSA-N 355.442 1.821 30 50 FDEA Cc1ccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2CC(C)C)cc1 6160855 CGIWYSUDNOTOES-DJKKODMXSA-N 354.414 1.834 30 50 FDEA C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@]2(O)C(=O)CO 239173627 OIGNJSKKLXVSLS-FFICGRQZSA-N 360.450 1.558 30 50 FDEA C=C1CC[C@H]2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@H]1CC=C1C(=O)OC[C@H]1O 1857578897 BOJKULTULYSRAS-VFPCOIFRSA-N 350.455 1.963 30 50 FDEA CCCn1c(N/N=C(/C)c2ccc(O)cc2)nc2c1c(=O)n(C)c(=O)n2C 4816296 KVPHBLQFYKUZKV-JAIQZWGSSA-N 370.413 1.385 30 50 FDEA N#Cc1ncn(CC(=O)N2CCOC[C@@H]2c2nc3ccccc3s2)n1 328649532 IRRILUMQSHDMIZ-GFCCVEGCSA-N 354.395 1.360 30 50 FDEA CS(=O)(=O)C[C@@H]1CCCCN1C(=O)NCc1ccc(C#N)c(F)c1 455541026 MMSCKDPCKIPRDK-AWEZNQCLSA-N 353.419 1.806 30 50 FDEA COCC(=O)N1CC[C@](C)(CN=c2[nH]c3c(cc2C#N)C(=O)CCC3)C1 1875337213 QPELJEDFNITNTF-LJQANCHMSA-N 356.426 1.191 30 50 FDEA N#C[C@H]1CN(C(=O)c2ccc3[nH]c(=O)[nH]c3n2)CCN1Cc1ccccc1 253404899 VPQRKVPUZHJKSC-AWEZNQCLSA-N 362.393 1.101 30 50 FDEA CN1CC(=O)OB(c2sc3ccccc3c2Br)OC(=O)C1 170175334 ZQMJNPFIYHJVBP-UHFFFAOYSA-N 368.017 1.391 30 50 FDEA C=CCN(C(=O)c1cccc(C#CC(C)(C)O)c1)[C@@H]1CCS(=O)(=O)C1 65526957 XGTNKPVSIYOAAS-QGZVFWFLSA-N 361.463 1.624 30 50 FDEA CC1=CC(=O)[C@H](C(c2ccc(Cl)cc2)[C@H]2C(=O)C=C(C)NC2=O)C(=O)N1 214078509 DWXZNBFSCJWWRV-IAGOWNOFSA-N 372.808 1.861 30 50 FDEA C[C@H](Oc1ccccc1)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1C 245256320 OWNBADKNKPICHS-ZBMBIQDBSA-N 354.453 1.181 30 50 FDEA N#Cc1ccc(S(=O)(=O)NCCCN2CCC[C@@H](CO)C2)c(Cl)c1 670455583 DNFKEKDGGDKDCX-CQSZACIVSA-N 371.890 1.584 30 50 FDEA COCCN(C)CCN1C[C@H](/N=C(/O)COc2cccc(F)c2)CC1=O 328591893 NVDWOWRCVORSOI-OAHLLOKOSA-N 367.421 1.340 30 50 FDEA CN(C)C[C@@H]1CN(C(=O)CC2=C(c3ccccc3)CCC2=O)C[C@@H]1CO 91657170 HDNMTQXSIUQWEQ-IAGOWNOFSA-N 356.466 1.822 30 50 FDEA COCCN(C)CCN1C[C@H](/N=C(/O)Cc2c[nH]c3ccccc23)CC1=O 328591878 DKWBOVMJOJSSNW-MRXNPFEDSA-N 372.469 1.846 30 50 FDEA Cc1noc([C@@H]2CC(=O)N(C3CN(c4nccc(C#N)c4Cl)C3)C2)n1 888098163 ATANLVXLHVBUBV-LLVKDONJSA-N 358.789 1.503 30 50 FDEA C#CCOc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1Br 2887995 MRVUOMWBLZFZBT-UHFFFAOYSA-N 365.208 1.375 30 50 FDEA CCOC(=O)[C@@H]1CCCCN1S(=O)(=O)Cc1ccc(F)cc1C#N 253419585 PZSFUDIEUARDQK-HNNXBMFYSA-N 354.403 1.945 30 50 FDEA N#Cc1ncccc1N1CCC[C@@H](c2[nH]ncc2CN2CCOCC2)C1 290923585 IPVFZXVXQZKFCC-OAHLLOKOSA-N 352.442 1.893 30 50 FDEA COCCN(C(=O)C1CCN(c2ccc(C#N)cn2)CC1)[C@@H]1CCO[C@@H]1C 1875263240 JGRLAFKFZWCFNR-CRAIPNDOSA-N 372.469 1.822 30 50 FDEA Cc1nc(C(=O)N(C)C)nc(N2CC[C@@H](N=c3ccc(C#N)c[nH]3)C2)c1C 1857528721 SXUPDKLQVXDDIW-OAHLLOKOSA-N 365.441 1.175 30 50 FDEA CC(C)NC(=O)[C@@H]1C[C@@H](N)CN1Cc1cccn1-c1ccc(C#N)cc1 67921972 OXAKPLHFPCULBE-APWZRJJASA-N 351.454 1.775 30 50 FDEA CCN(C)S(=O)(=O)N1CCN(c2c(C#N)cnc3ccccc23)CC1 173501059 YDRSUVZWSDAHHY-UHFFFAOYSA-N 359.455 1.425 30 50 FDEA C=CCn1c(-c2cc(C)oc2C)cn2cc(C(=O)NCCOC)nc2c1=O 72418909 UGRZFINHBOKBQH-UHFFFAOYSA-N 370.409 1.935 30 50 FDEA Cc1nc(C(=O)N(C)C)nc(N2CC[C@@H](Nc3cc(C#N)ccn3)C2)c1C 1875397669 JNAXUDGWLSVPNS-OAHLLOKOSA-N 365.441 1.753 30 50 FDEA C#CCN(C)CCCNC(=O)N1CC[C@@](c2nc(C)no2)(C(F)(F)F)C1 952891407 DJXUOFDMFMPMGA-OAHLLOKOSA-N 373.379 1.549 30 50 FDEA N#Cc1cc(N2C[C@@H]3C[C@]3(CO)C2)cc(N2C[C@@H]3C[C@]3(CO)C2)c1[N+](=O)[O-] 782405218 GDTOSABANRUXHE-YXUGBTPSSA-N 370.409 1.104 30 50 FDEA C/C(CCc1ccc2c(c1)OCO2)=N/N=C1\NC(=O)C[C@@H](C(=O)O)S1 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Cc1cc([C@H](C(=O)O)N2CCN(c3nccnc3C#N)CC2)ccc1F 55061205 FTVTYXKTCMOTTI-MRXNPFEDSA-N 355.373 1.744 30 50 FDEA CC(C)(C)n1ncnc1C/N=C(/O)N[C@@H]1CCCN(c2nccnc2O)C1 328730248 WIRSOQCUAWMVPD-GFCCVEGCSA-N 374.449 1.201 30 50 FDEA C[C@H](CO[C@H]1CCOC1)NC(=O)N1CCN(c2ccccc2C#N)CC1 128176860 HNBYBFUWADZVKE-WBVHZDCISA-N 358.442 1.584 30 50 FDEA CC(C)[C@@H]1CN(Cc2cccc(C#N)c2)C[C@H]1NS(=O)(=O)N(C)C 95356322 GGTHPPIPCFOCNO-DLBZAZTESA-N 350.488 1.411 30 50 FDEA CNC(=O)c1cc(NC(=O)[C@@]2(C#N)C[C@@H]2C(F)(F)F)cc(C(=O)NC)c1 2325872718 KUIKZJTTZVLQDT-XHDPSFHLSA-N 368.315 1.436 30 50 FDEA O=C1[C@@H]2[C@H](C(=O)N1/N=C/c1cc([N+](=O)[O-])ccc1O)[C@H]1C=C[C@H]2C12CC2 105208933 AQLAKXNZQADAAK-OYKAHMLUSA-N 353.334 1.832 30 50 FDEA N#C[C@@H](CCc1ccccc1)C(=O)NCCC(=O)NCc1ccccn1 242087947 WANIKAGAEXIIHM-QGZVFWFLSA-N 350.422 1.977 30 50 FDEA N#Cc1cc2n(n1)CCCN(C(=O)NC[C@H]1CC(=O)N(C3CCCC3)C1)C2 426538465 UIHKZWNDDVYDDV-CQSZACIVSA-N 370.457 1.461 30 50 FDEA C=CCc1cc(C(=O)N2C[C@H]3CN(CC)C[C@@]3(C(=O)O)C2)ccc1OC 91908057 MANKULBOCHACBQ-OXQOHEQNSA-N 358.438 1.902 30 50 FDEA C#CCCC1(CCC(=O)NC2CN(c3ccc(C(=O)OCC)cn3)C2)N=N1 2325892352 KOFCRKCTVALXFY-UHFFFAOYSA-N 369.425 1.919 30 50 FDEA C=CCn1c(SCC(=O)NCCO)nc2sc(C)c(C)c2c1=O 2083101 YTIANRKXGCFREQ-UHFFFAOYSA-N 353.469 1.461 30 50 FDEA CN1CCN(C(=O)CC[C@H]2CCCN(C(=O)c3cc(C#N)cn3C)C2)CC1 95518595 UQZQYDLMMDTILJ-MRXNPFEDSA-N 371.485 1.303 30 50 FDEA C=CCN1C(=O)/C(=C\c2cc(OC)c(O)c([N+](=O)[O-])c2)C(O)=NC1=S 15722539 DBZPCRFESPSQGG-UITAMQMPSA-N 363.351 1.962 30 50 FDEA C=CCCC(=O)N1CC[C@@H](N2CCN(CCc3ccccc3)CC2)[C@H](O)C1 19641414 KZBDYZGGUIWHST-NHCUHLMSSA-N 371.525 1.775 30 50 FDEA C=C(C)Cn1c(N/N=C(\C)c2ccc(O)cc2)nc2c1c(=O)[nH]c(=O)n2C 4517974 XMZONXJOFOPUKP-SRZZPIQSSA-N 368.397 1.541 30 50 FDEA C#CCCC1(CCC(=O)N2CC(c3nnc(C(=O)OCC)s3)C2)N=N1 2325893100 KDYJKXLHNUCIST-UHFFFAOYSA-N 361.427 1.996 30 50 FDEA CN(C)c1nccc([C@H]2CN(S(=O)(=O)c3ccccc3C#N)CCO2)n1 372401657 PYUQCWSKNVXDSU-OAHLLOKOSA-N 373.438 1.176 30 50 FDEA C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H]1CC[C@]2(O)[C@@H](O)CO 257345431 AWWCEQOCFFQUKS-IZDNXZLZSA-N 364.482 1.573 30 50 FDEA Cc1nccn1CCN(C)C(=O)NC1CCN(c2ncccc2C#N)CC1 584896676 GGYNPDLYCYLOJO-UHFFFAOYSA-N 367.457 1.769 30 50 FDEA CCC(C#N)(CC)C(=O)N1CCC(CNC(=O)c2nccnc2N)CC1 1875357261 YSOIHFHOJNIRAK-UHFFFAOYSA-N 358.446 1.357 30 50 FDEA Cc1csc(N=C(O)N(C[C@@H]2CCCO2)[C@@H]2CCS(=O)(=O)C2)n1 329381954 NYZMEPOIMJYNIU-NEPJUHHUSA-N 359.473 1.665 30 50 FDEA Cc1cc(CCC(=O)N2C[C@H]3C[C@@H](C2)N(c2ccc(C#N)nc2)C3)n[nH]1 1875408431 WMWBTDQHEQRKKN-KDOFPFPSSA-N 350.426 1.655 30 50 FDEA O=S(=O)(C1CC1)N1CCC[C@@H](/N=C(/O)N2CCC[C@@H](C3CC3)C2)C1 329350080 WRSQFMUJDQCHEQ-HUUCEWRRSA-N 355.504 1.979 30 50 FDEA Cc1c(I)cnc(N2CCN(C)[C@@H](CF)C2)c1C#N 2325802474 JDVJBRBWMJPDRC-JTQLQIEISA-N 374.201 1.956 30 50 FDEA Cn1ccnc(N2CCC[C@H](/N=C(/O)c3ccn4cncc4c3)C2)c1=O 328627401 GAWILALMGUPYHC-AWEZNQCLSA-N 352.398 1.402 30 50 FDEA Cc1ccc(S(=O)(=O)N2CCC(/C(O)=N/[C@@H]3[C@H]4COC[C@H]43)CC2)cc1 330106770 LHJOMSYKWLIZTM-FVQHAEBGSA-N 364.467 1.997 30 50 FDEA C#CCCC1(CCC(=O)Nc2ccc(CC(=O)NCC(=O)OC)cc2)N=N1 2325894744 LVRIVODILYHMGO-UHFFFAOYSA-N 370.409 1.813 30 50 FDEA C=CCn1c(N)cc(=O)nc1SCC(=O)Nc1ccc(C(C)=O)cc1 2876241 CMRBNOFILBFXPF-UHFFFAOYSA-N 358.423 1.945 30 50 FDEA C=CCN1CC[C@]2(CCC1=O)CN(c1cc(COC)ncn1)CCN2C 107639859 LNOSKPFBGDLZGN-LJQANCHMSA-N 359.474 1.312 30 50 FDEA COCCCNS(=O)(=O)c1ccccc1B1OC(C)(C)C(C)(C)O1 170005299 HCGNBWLOERNVOT-UHFFFAOYSA-N 355.265 1.301 30 50 FDEA Cn1c(N[C@H](c2ccccc2)C2CCOCC2)c(C#N)c(=O)n(C)c1=O 369345358 KNEKGXCWAAWNST-MRXNPFEDSA-N 354.410 1.535 30 50 FDEA C=CCN1CC2(CCC1=O)CCN(CC[C@H]1CCS(=O)(=O)C1)CC2 91817913 FXZMINQRNNVIOV-INIZCTEOSA-N 354.516 1.702 30 50 FDEA Cc1[nH]c(C#N)cc1C(=O)N1CC[C@@H](Oc2ccnc(CN(C)C)c2)C1 886095527 ZCGGWQZSNUQGLC-QGZVFWFLSA-N 353.426 1.945 30 50 FDEA CC(C)(C)OC(=O)N1CCN([C@H](C(=O)NCC#N)C2CCCC2)CC1 888096688 IJUCLEPRSWPYNT-HNNXBMFYSA-N 350.463 1.738 30 50 FDEA CC(C)(O)C#Cc1ccc(C(=O)NCCc2noc([C@H]3CCCO3)n2)o1 1506418200 OICQPFUZOOQNMT-CQSZACIVSA-N 359.382 1.609 30 50 FDEA COc1cc(/C=N/N=C(\C)c2nnn(-c3nonc3N)c2C)ccc1O 8404423 PDCGBHGFIODKMY-ZEELXFFVSA-N 356.346 1.098 30 50 FDEA COc1cccc([C@H]2C3=C(CCCC3=O)Nc3c2c(=O)n(C)c(=O)n3C)c1 4855923 JWIWUCVOYQIWDT-HNNXBMFYSA-N 367.405 1.657 30 50 FDEA Cn1nccc1CN/C(O)=N/C[C@H]1CCc2nc(C(F)(F)F)cn2C1 328616673 BZZXLWSVRSWRNI-SNVBAGLBSA-N 356.352 1.902 30 50 FDEA COc1ccc(OC)c(S(=O)(=O)N/N=C\c2cccc(O)c2O)c1 17073006 ZLYGYJWMMMFDBY-SXGWCWSVSA-N 352.368 1.427 30 50 FDEA CCOP(=O)(OCC)C(=NOC(=O)COc1cccc(C)c1)C(N)=O 254438980 JIEIPIOEWBTEAJ-UHFFFAOYSA-N 372.314 1.982 30 50 FDEA COc1cc(C(=O)N2CCCN(C(=O)c3cc(C#N)c[nH]3)CC2)ccn1 1704328943 PPFOQNBJUQPJCQ-UHFFFAOYSA-N 353.382 1.278 30 50 FDEA COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CCC2)[C@@H]1c1ccc(O)cc1 4784851 IYSUGCNWPSTUNG-HNNXBMFYSA-N 368.389 1.355 30 50 FDEA O=C(c1ccccn1)N1CCCN(Cc2cc(C#CCO)cs2)CC1 1529134307 UDUFJPCNWLULQX-UHFFFAOYSA-N 355.463 1.835 30 50 FDEA C=CCN(C(=O)CN1CCOc2ccccc2C1)[C@H]1CCS(=O)(=O)C1 65385210 NMSHUGVNWLMRAO-INIZCTEOSA-N 364.467 1.083 30 50 FDEA N#Cc1ccc(O[C@@H]2CCOC[C@H]2NC(=O)c2c[nH]c(=O)c(Cl)c2)cc1 219822762 RHWPATKNZBWOLY-HZPDHXFCSA-N 373.796 1.866 30 50 FDEA C=CCN(C)C(=O)C1CCN(S(=O)(=O)c2ccccc2C(=O)O)CC1 263525639 JRGMFCUNNJORRQ-UHFFFAOYSA-N 366.439 1.430 30 50 FDEA O=[N+]1ON=C(c2ccccc2)C1=N[N]c1c(-c2ccccc2)no[n+]1[O-] 330281189 FHUVUWNPVBHEAJ-UHFFFAOYSA-N 350.294 1.653 30 50 FDEA C=CCN1CC2(CCC1=O)CCN(C(=O)COC[C@H]1CCCO1)CC2 91289299 FISOIBMERLOXIN-MRXNPFEDSA-N 350.459 1.599 30 50 FDEA O=S1(=O)CC[C@@H](NC(=S)N/N=C/c2ccc(Cl)c(Cl)c2)C1 1191653 HJMBIOQFNYONCM-UXWFALKESA-N 366.295 1.979 30 50 FDEA C=CCn1nc(C(=O)O)c2c1CC[C@@H](N1CCN(C(=O)OCC)CC1)C2 67786838 BJCCZLRFDDWLJS-CYBMUJFWSA-N 362.430 1.399 30 50 FDEA O=C1C[C@H](/N=C(/O)c2ccnc(C3CC3)c2)CN1CCN1CCOCC1 329681791 YKXYTDHZMRHBCR-INIZCTEOSA-N 358.442 1.197 30 50 FDEA Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N1CC[S@@](=O)C[C@H](C)C1 333399211 FEAIUWPOVJMMPD-MZHQLVBMSA-N 373.482 1.377 30 50 FDEA CC(C)CNC(O)=C1C=CC(=NC(=O)N[C@H]2CCS(=O)(=O)C2)C=C1 334158007 HSTGRSOKPVOUHL-AWEZNQCLSA-N 353.444 1.465 30 50 FDEA N#Cc1ccccc1C(=O)N1C[C@H]2CC[C@@H]1CN(C(=O)c1cnccn1)C2 91441117 ASWYMLODAJCVTK-GOEBONIOSA-N 361.405 1.725 30 50 FDEA C=CCNC(=O)c1ccc(S(=O)(=O)N(C)C[C@H]2CCCCO2)cc1 91255970 KEGWGVNGPAJNCT-OAHLLOKOSA-N 352.456 1.792 30 50 FDEA C=CCN1C[C@H]2CN(S(=O)(=O)c3cccc(C)c3)C[C@@]2(C(=O)O)C1 1565525552 JEVPKTCCJXCICU-YOEHRIQHSA-N 350.440 1.188 30 50 FDEA N#Cc1ccc(CN2CCN(C(=O)C3CCC3)[C@H]3CS(=O)(=O)C[C@H]32)cc1 1565508558 XZJFSGJLHPQKCK-MSOLQXFVSA-N 373.478 1.168 30 50 FDEA C=C(C)[C@@H]1OCC[C@@H]1CNC(=O)N[C@@H]1CS(=O)(=O)c2ccccc21 281604873 RUVPZLYIFRKSKE-XPKDYRNWSA-N 350.440 1.795 30 50 FDEA CCNC(=O)C[C@@H]1S/C(=N\N=C(/C)c2ccc([N+](=O)[O-])cc2)NC1=O 5101426 ACEVSLWPXJLYRM-BEAUZRKQSA-N 363.399 1.433 30 50 FDEA Cc1cccc(NC(=O)CN2C(=O)/C(=N\NC(=N)N)c3ccccc32)c1 15229579 SNEKJGXDICNWKP-JWGURIENSA-N 350.382 1.167 30 50 FDEA CN1CC[C@@H](N2CCC(NC(=O)c3cc(C#N)ccc3Cl)CC2)C1=O 425310110 OBBMUOQLZRKQLW-MRXNPFEDSA-N 360.845 1.637 30 50 FDEA CC(C)(O)C#Cc1cccc(C(=O)NCc2cccnc2-n2cncn2)c1 1506397003 NXTHSHIEFMQURM-UHFFFAOYSA-N 361.405 1.715 30 50 FDEA C=CCn1nc(C(=O)O)c2c1CC[C@H](N1CCCn3nc(C#N)cc3C1)C2 67967650 XNPXUDXRHNLNCI-AWEZNQCLSA-N 366.425 1.599 30 50 FDEA CN(C)Cc1nnc([C@H]2CCCN(C(=O)c3ccccc3C#N)C2)n1C 77321763 GSCSWNOJEXZTRR-HNNXBMFYSA-N 352.442 1.768 30 50 FDEA C=CCN1C[C@@H](C(=O)N2CCn3nc(Cc4ccccc4)cc3C2)CC1=O 97805495 OCVJBOBKLPWERO-KRWDZBQOSA-N 364.449 1.851 30 50 FDEA C=CCn1c(SCC[C@@H]2CCS(=O)(=O)C2)nnc1C1CCNCC1 426490012 HPAWJRSPFAAVHA-CYBMUJFWSA-N 370.544 1.848 30 50 FDEA N#C[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)NCC(F)F)cc2)C1 91624548 SWRLHEOAOFASKU-NSHDSACASA-N 357.382 1.606 30 50 FDEA N#C[C@@]12CCCCC[C@@H]1CN(C(=O)c1cnn3cc(C(N)=O)cnc13)C2 1875356637 OCCUIRKKCVRGHK-FZKQIMNGSA-N 352.398 1.374 30 50 FDEA CCc1cc(C#N)c(NC(=O)CCN2C(=O)[C@H]3[C@H]4CC[C@@H](O4)[C@@H]3C2=O)s1 266701484 YDUBLURAAKEBPV-UXOAXIEHSA-N 373.434 1.673 30 50 FDEA C=CCN1C[C@@H](C(=O)N2CCN(Cc3ccccc3C#N)CC2)CC1=O 65385256 OOSZJIRRHWEEMX-SFHVURJKSA-N 352.438 1.237 30 50 FDEA CCO[C@@H]1C[C@H](/N=C(/O)N2CCOC3(CCOCC3)C2)[C@]12CCCO2 329517342 NCMBUWIERSYZBZ-HDMKZQKVSA-N 354.447 1.508 30 50 FDEA C#CCN(CC=C)Cc1cccc(OC)c1OC[C@H](O)CN1CCOCC1 95508630 FMXSYEZPRUUPRN-LJQANCHMSA-N 374.481 1.388 30 50 FDEA CC(C)CN1C[C@@H](C(=O)N2CCCN(Cc3c[nH]c(C#N)c3)CC2)CC1=O 1775982300 NYDKTZLETCZTKK-KRWDZBQOSA-N 371.485 1.425 30 50 FDEA CCCCN1CCOC[C@H]1C(=O)N1CCN(Cc2ccccc2)[C@@H](C#N)C1 248628618 FVPNVZQCZZYDFW-PMACEKPBSA-N 370.497 1.724 30 50 FDEA C[C@@H](/N=C(/O)c1ccc2nnc(O)n2c1)C1(N2CCOCC2)CCCC1 328671921 HSTQDIPUDPBHCU-CYBMUJFWSA-N 359.430 1.773 30 50 FDEA N#Cc1nccnc1N1CCN(CCn2c(=O)oc3ccccc32)CC1 65384407 VIMIVJMAAYXEQT-UHFFFAOYSA-N 350.382 1.078 30 50 FDEA COc1cc(-c2c(C#N)c(N)nc3c2CCCC3)ccc1OCC(N)=O 67458904 STCJBKHFYPPBKG-UHFFFAOYSA-N 352.394 1.954 30 50 FDEA CN1CCN(S(=O)(=O)c2cncc(C#N)c2)C[C@@H]1Cc1ccccc1 290099484 IOWHEWKAJREHFN-KRWDZBQOSA-N 356.451 1.501 30 50 FDEA COCCN1CC[C@@]2(CCC1=O)CN(c1cc(C#N)ccn1)CCN2C 95355810 DPSYZDNPSZYJFK-IBGZPJMESA-N 357.458 1.103 30 50 FDEA COc1cc(/C=N\NS(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O 32575674 PRLRKJYEERDYOE-DHDCSXOGSA-N 351.340 1.621 30 50 FDEA C#CCCC1(CCC(=O)NCCN2CCN(c3ncccn3)CC2)N=N1 952883111 UNSIQBBHRREACN-UHFFFAOYSA-N 355.446 1.071 30 50 FDEA COc1cc(C#N)ccc1OC[C@@H]1CCCN(c2cc(O)nc(=N)[nH]2)C1 1857722085 BAJJATXHXLOBFJ-CYBMUJFWSA-N 355.398 1.770 30 50 FDEA CCn1cc([C@H]2CS(=O)(=O)CCN2C(=O)c2cccc(C#N)c2)cn1 328630635 QBEJPXWYAPDVRJ-MRXNPFEDSA-N 358.423 1.387 30 50 FDEA N#C[C@@H](c1ccccc1)N1CCN(CCn2nc3ccccn3c2=O)CC1 225437912 JJERUFPPTFFNDH-SFHVURJKSA-N 362.437 1.378 30 50 FDEA COC(=O)[C@@]12CCNC[C@]1(F)CN(Cc1cnc(C(C)(C)C#N)s1)C2 1875311977 DUFWRMCSXOHMML-IRXDYDNUSA-N 366.462 1.621 30 50 FDEA Cc1ncnc(N2CCN(CCN(C)Cc3ccccc3)CC2)c1C#N 2325789376 LYTUFWKTCZSJOP-UHFFFAOYSA-N 350.470 1.911 30 50 FDEA C=C(C)CN1N=C(C)[C@H](C)n2c1nc1c2c(=O)n(C/C=C/C)c(=O)n1C 10337142 YEZQVAAEGZNRFK-GWJCSSMESA-N 356.430 1.806 30 50 FDEA CCc1noc(CN(C)C(=O)C2CCN(c3ccc(C#N)cn3)CC2)n1 1875253078 PTBTWVUXAVCFTG-UHFFFAOYSA-N 354.414 1.774 30 50 FDEA N#Cc1nccnc1NC1CCC2(CC1)CN(C(=O)[C@H]1C[C@H]1F)CCO2 1875406016 UTBQUXGJTDRDJN-RYTBJUFESA-N 359.405 1.658 30 50 FDEA CCC/N=C(/O)[C@H]1CN(S(=O)(=O)c2cnnn2C)c2ccccc2O1 330046071 GRBRHBMAAFCASO-CYBMUJFWSA-N 365.415 1.138 30 50 FDEA COCC(=O)NCc1cc2n(n1)CCCN(Cc1ccc(C#N)cc1)C2 82161584 USDIDXNEOINVJR-UHFFFAOYSA-N 353.426 1.423 30 50 FDEA C[C@]12CCC(=O)C=C1CC[C@@H]1[C@H]3CC[C@@H](C(=O)CO)[C@]3(C=O)C[C@@H](O)[C@H]12 253537567 PQSUYGKTWSAVDQ-DYYHUOPESA-N 360.450 1.846 30 50 FDEA CCNC(=O)[C@@H]1C[C@H](NC(=O)c2ccc(C#N)cc2)CN1C1CCOCC1 97674155 JEELZRGBZHMCAO-WMZOPIPTSA-N 370.453 1.046 30 50 FDEA Cn1cc([C@H]2OCCC[C@@H]2/N=C(/O)Nc2ccc(C(F)(F)F)nn2)cn1 329959306 RBXIQHHHYADSMD-GXFFZTMASA-N 370.335 2.475 30 50 FDEA COc1ccc(-n2nc(CC(N)=O)nc2-c2cc(C#N)c(O)nc2C)cc1 2356142807 IUSQVLJGOKBATG-UHFFFAOYSA-N 364.365 1.251 30 50 FDEA C=CCn1c(Sc2nc3ccccc3o2)nc2c1c(=O)[nH]c(=O)n2C 4809795 HCOMFGRDMWOXOU-UHFFFAOYSA-N 355.379 1.902 30 50 FDEA Cc1nc2c(C#N)cnn2c(C)c1CC/C(O)=N/[C@@H]1CCc2ncnn2C1 329445389 NRQVGCLQNQPJJS-CQSZACIVSA-N 364.413 1.713 30 50 FDEA C=CCn1cc(C(=O)N(Cc2nccs2)[C@@H]2CC23CCNCC3)nn1 952887224 KZEXTIDRYHMBKC-CQSZACIVSA-N 358.471 1.705 30 50 FDEA CC1(C)OB(c2ccc(CN3CCS(=O)(=O)CC3)cc2F)OC1(C)C 498050915 OGTBAZGVNKAHSD-UHFFFAOYSA-N 369.267 1.355 30 50 FDEA in-vitro Cn1cnc(C#N)c1CNC(C)(C)CN1CCN(c2ccccc2)CC1 2325789043 AFUDOVAIYYMFRZ-UHFFFAOYSA-N 352.486 1.982 30 50 FDEA C=CCNc1ccccc1C(=O)N1CCN(CCS(C)(=O)=O)CC1 55413832 KREMTYGUEOTLBC-UHFFFAOYSA-N 351.472 1.087 30 50 FDEA C/N=C1/S[C@@H](CC(=O)Nc2ccc(N3CCOCC3)cc2)C(=O)N1C 100635682 UROHDJGJSUGJNI-YWMAMYRUSA-N 362.455 1.411 30 50 FDEA N#Cc1c(NC(=O)CCN2C[C@H](F)C[C@H]2C(N)=O)sc2c1CCCC2 285384257 FGWHNIITJCDSEK-MFKMUULPSA-N 364.446 1.725 30 50 FDEA C=CCN1C[C@@H](C(=O)Nc2ccccc2NC(=O)CN(C)C)CCC1=O 952961161 QDQPPINIHCSJJN-AWEZNQCLSA-N 358.442 1.550 30 50 FDEA CO[C@@H]1CN(c2cc(C(F)(F)F)cnc2C#N)C[C@H]1c1cn(C)nn1 886079078 FRJYHQZGIZYINP-IINYFYTJSA-N 352.320 1.719 30 50 FDEA N#Cc1ccc(CN2C[C@@H]3COCC[C@]3(C(=O)N3CCOCC3)C2)cc1 888101155 JZDNMNZWVIFDJM-QUCCMNQESA-N 355.438 1.256 30 50 FDEA CC1(C)C(c2ccco2)=[N+]([O-])[C@]2(CCCCC/C2=N\NC(N)=S)N1O 5059284 VRCKGSTUOLAVEP-YAJBTMAUSA-N 365.459 1.912 30 50 FDEA N#Cc1cc(C#N)c(SCC(=O)Nc2ccccc2C(=O)O)nc1N 252489565 JTNHWYIXQVQALU-UHFFFAOYSA-N 353.363 1.836 30 50 FDEA C#CCCC1(CCC(=O)N2CC(c3nc(O)c4cnn(C)c4n3)C2)N=N1 2325895044 RQPKOJKUGVFLAP-UHFFFAOYSA-N 353.386 1.350 30 50 FDEA C=CCn1c(N)cc(=O)nc1SCC(=O)Nc1ccccc1C(=O)OC 652296 ZFIHJRZQTGNZOF-UHFFFAOYSA-N 374.422 1.529 30 50 FDEA N#Cc1cccnc1N1CCN(c2cc(N3CCCC3)nc(N)n2)CC1 65372526 XCISKFGEQAZNLS-UHFFFAOYSA-N 350.430 1.252 30 50 FDEA C=CCN1C[C@@H](C(=O)NCCc2nc(-c3cccnc3)no2)CCC1=O 220171707 LQAZXHSKVVQANR-AWEZNQCLSA-N 355.398 1.215 30 50 FDEA CO[C@H]1CCN([C@H]2CCC[C@H]2NCC(=O)NCc2ccc(C#N)cc2)C1 886075758 ZAZBKYZLSDEWCR-OTWHNJEPSA-N 356.470 1.406 30 50 FDEA Cc1cc(NC(=O)NCC(C)(C)N2CCS(=O)CC2)nn1CCC#N 272103163 PAJYZLYAEGCYEM-UHFFFAOYSA-N 366.491 1.070 30 50 FDEA N/C(=N\OC(=O)CN1C(=O)c2ccccc2C1=O)c1ccc([N+](=O)[O-])cc1 5065660 WNSSPPKPTFCMNH-UHFFFAOYSA-N 368.305 1.055 30 50 FDEA C=CCn1c(=O)c2c(nc3n(-c4cccc(O)c4)c(C)cn23)n(C)c1=O 12549599 AFORDRVFGPNRPF-UHFFFAOYSA-N 351.366 1.339 30 50 FDEA C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@]2(C)[C@@H]1CC=C1C(=O)OC[C@@H]1O 1857578896 BOJKULTULYSRAS-KWVJBRQOSA-N 350.455 1.963 30 50 FDEA C#CCCC1(CCC(=O)N2CCN(c3nccc(OCC)n3)CC2)N=N1 952881704 MLYRRISVCRIZLU-UHFFFAOYSA-N 356.430 1.880 30 50 FDEA N#Cc1c(F)ccc2[nH]c(C(=O)N3CCN(C4CCNCC4)CC3)cc12 2325793452 VEAKOLVNBKLNGH-UHFFFAOYSA-N 355.417 1.688 30 50 FDEA C=CC1(S(=O)(=O)NC(=O)[C@H]2CC(=O)N([C@H](C)c3ccccc3)C2)CC1 2325817792 XGJDHNCSRFSCJD-HIFRSBDPSA-N 362.451 1.761 30 50 FDEA CC(C)[C@@H](NS(=O)(=O)c1cc(Br)ccc1C#N)C(N)=O 225834832 YXUDQSZVWYBFES-LLVKDONJSA-N 360.233 1.109 30 50 FDEA C=CCn1c(CN2CCN(c3cc(N)nc(N)n3)CC2)nc2ccccc21 65455458 WKHPJBILEJLXEH-UHFFFAOYSA-N 364.457 1.499 30 50 FDEA CC[C@H](C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1C)c1ccccc1 245312860 YCFKQMHGCGHCBD-YWOZTUOZSA-N 352.481 1.907 30 50 FDEA Cc1noc(C)c1CN1CC[C@H](NC(=O)c2ccccc2C#N)[C@@H](O)C1 1565526712 MMJDYKDIKIJLNG-ROUUACIJSA-N 354.410 1.528 30 50 FDEA Cc1cc(/C=N/n2cnnc2)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1 1185696 ZCVXSBBYFCETJK-IFRROFPPSA-N 353.338 1.964 30 50 FDEA N#C[C@H](C(=O)[C@H]1Cc2ccncc2C1)c1nc(=N)[nH]c(=Nc2ccccc2)[nH]1 2325715680 VGHXTUJKSHFBRM-XJKSGUPXSA-N 371.404 1.436 30 50 FDEA CCOC(=O)C1=C(N)N(C)c2ccccc2[C@]12C(=O)OC(C)=C2C(C)=O 4865827 MLJZIWPGVHNOFA-LJQANCHMSA-N 356.378 1.527 30 50 FDEA C=CCN(CC=C)C(=O)C[C@H]1C(=O)NCCN1C1Cc2ccccc2C1 11843930 OZLKOQYTKUOCEN-IBGZPJMESA-N 353.466 1.545 30 50 FDEA CCn1cc(CN2C[C@H]3CC[C@@H]2CN(C(=O)c2cnccn2)C3)cc1C#N 91643466 BVRNHVGADBCERL-NVXWUHKLSA-N 364.453 1.906 30 50 FDEA CC1(C)OB(c2cnc(Cl)c(OCCN3CCOCC3)c2)OC1(C)C 242649120 RVGKXILIFIDIKS-UHFFFAOYSA-N 368.670 1.745 30 50 FDEA COc1c(F)ccc(C(=O)N2CCCN(c3nccnc3C#N)CC2)c1F 1772805030 WPTYCWIAOIMITK-UHFFFAOYSA-N 373.363 1.988 30 50 FDEA C=CCOC(=O)NC[C@@H](NC(C)=C1C(=O)CC(C)(C)CC1=O)C(=O)O 100231016 CVSBVPHKIWSYOZ-LLVKDONJSA-N 352.387 1.174 30 50 FDEA Cc1ccc(C#N)c(N2CCC(n3cc(C(=O)NC4CC4)nn3)CC2)n1 67966764 MPCULBGOQNNNPN-UHFFFAOYSA-N 351.414 1.587 30 50 FDEA Cc1c(C#N)c2ccccc2n1CC(=O)N1CCO[C@]2(CNCCOC2)C1 72162584 JBHJUVQKKMRSCB-HXUWFJFHSA-N 368.437 1.039 30 50 FDEA C=CC(=O)NCCC(=O)N1CCN(c2c(C#N)cnc3ccccc23)CC1 161179936 ULOYTJKKRHPKBF-UHFFFAOYSA-N 363.421 1.447 30 50 FDEA N#Cc1cc(C(=O)N[C@@H]2C[C@@H](Cn3cccn3)C[C@H]2O)n2c1CCCC2 1875400510 BVNNABGJFLDIPW-DDUZABMNSA-N 353.426 1.462 30 50 FDEA Cn1cc([C@@H]2[C@@H](CNc3nccc(C#N)n3)CCC(=O)N2C2CC2)cn1 952852711 JFDDRXRHZNJPGP-PXAZEXFGSA-N 351.414 1.636 30 50 FDEA N#Cc1cc(N2C[C@@H]3C[C@]3(CO)C2)cc(N2C[C@@H]3C[C@@]3(CO)C2)c1[N+](=O)[O-] 782405215 GDTOSABANRUXHE-QAMTZSDWSA-N 370.409 1.104 30 50 FDEA C=CCn1c(=O)c2c(nc(-n3nc(C)cc3C)n2CC(=C)C)n(C)c1=O 12516408 JDKWNWFDVJACSB-UHFFFAOYSA-N 354.414 1.461 30 50 FDEA CCOC(=O)Cc1cc(=O)[nH]c(/N=C(/N)Nc2ccc(OCC)cc2)n1 13551445 WVUUVZHLUULEMH-UHFFFAOYSA-N 359.386 1.333 30 50 FDEA CN1CC(=O)OB([C@@H](C=O)c2ccc(-c3ccccc3)cc2)OC(=O)C1 169794874 NCEPIJVLNIWPDT-KRWDZBQOSA-N 351.167 1.695 30 50 FDEA N#Cc1ccc(N2CCN(C(=O)[C@H]3CCc4nncn4C3)CC2)c(Cl)c1 329036785 YYTRLZDMWPZRTE-AWEZNQCLSA-N 370.844 1.714 30 50 FDEA Cn1cccc1/C=C1/Oc2cc(OCC(=O)N3CCNC3=O)ccc2C1=O 217996759 AQCIXUOAFGGEKP-CXUHLZMHSA-N 367.361 1.572 30 50 FDEA biogenic COc1ccc(C(=O)N2CCN(c3ccnc(OC)c3C#N)CC2)cc1 77287572 PBZDKLVKMYFGOR-UHFFFAOYSA-N 352.394 1.933 30 50 FDEA C=CCSc1nc2c(c(=O)n(C)c(=O)n2C)n1CCc1ccccc1 5360674 AKDBFBQTMBIDOM-UHFFFAOYSA-N 356.451 1.955 30 50 FDEA C#CCN(C(=O)C[C@H]1C(=O)NCCN1Cc1cccnc1)C1CCCCC1 19798858 NWVQCLXFYQSDGL-IBGZPJMESA-N 368.481 1.567 30 50 FDEA Cc1ccc([C@@H]2c3c(nc(N4CCOCC4)[nH]c3=O)NC(=O)[C@H]2C#N)cc1 19961425 ABBZESSWESCGBN-KBPBESRZSA-N 365.393 1.139 30 50 FDEA CCN1C[C@]2(CCCN(C(=O)c3c[nH]c(=O)c(C#N)c3C)C2)CCC1=O 72422383 DJQZDKHVFWTTKX-IBGZPJMESA-N 356.426 1.420 30 50 FDEA CO[C@@H]1CC[C@@H]2OCCN(S(=O)(=O)Cc3cc(C#N)ccc3F)[C@@H]2C1 165491616 MUFKUUCLHUKQHT-OIISXLGYSA-N 368.430 1.795 30 50 FDEA COC(=O)c1ccc(CSc2nc(=O)n3ncc(C#N)c3[nH]2)cc1F 2325863097 VRQJTYUTZWZZPW-UHFFFAOYSA-N 359.342 1.507 30 50 FDEA N#Cc1ccc(N2C(=O)C[C@@H](N3CCO[C@H](c4ccco4)C3)C2=O)cc1 131540167 SITGCNNATVXOMN-WBVHZDCISA-N 351.362 1.857 30 50 FDEA CN1CCN(Cc2ccccc2C#N)C[C@]12CCC(=O)N(CCO)CC2 107404118 SSFBDHJWMLVTND-HXUWFJFHSA-N 356.470 1.049 30 50 FDEA COc1nc2ccn(Cc3noc([C@H]4CCCO4)n3)c(=O)c2cc1C#N 67677793 GEWTUSWCRAOIQY-CYBMUJFWSA-N 353.338 1.560 30 50 FDEA C=CCN(C(=O)CN1CCOc2ccccc2C1)[C@@H]1CCS(=O)(=O)C1 65385208 NMSHUGVNWLMRAO-MRXNPFEDSA-N 364.467 1.083 30 50 FDEA CCOc1cc(/C=N/O)cc(I)c1OCC(=O)O 4902259 BIUBJQPHSOFJPD-WLRTZDKTSA-N 365.123 1.961 30 50 FDEA Cn1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2ccccc2)n1 974304 CDHOVXGQCCAHMK-CYBMUJFWSA-N 351.322 1.586 30 50 FDEA Cc1nsc(N2CCN(Cc3cc(=O)n4ccccc4n3)CC2)c1C#N 329261513 DXGPOUACOOOLBD-UHFFFAOYSA-N 366.450 1.653 30 50 FDEA N#CC1(C(=O)NCc2cc3n(n2)CCN(C2CCCCC2)C3)CCOCC1 82096185 HRVFKMWTQITKIF-UHFFFAOYSA-N 371.485 1.968 30 50 FDEA Cc1nc([C@H]2CCOC2)cc(N2CCN(c3ncccc3C#N)CC2)n1 426551083 IUNVGMIBDVUPHL-INIZCTEOSA-N 350.426 1.882 30 50 FDEA Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccccc1F)C1=C(CCCC1=O)N2 4840414 HNFZNTDUOWBUTL-CQSZACIVSA-N 355.369 1.788 30 50 FDEA N#C[C@@H]1CCCN(C(=O)NCCN2CCN(Cc3ccccc3)CC2)C1 426412131 CKOADYOEALZKMI-IBGZPJMESA-N 355.486 1.749 30 50 FDEA N#C[C@H]1CCCN(C(=O)NCCN2CCN(Cc3ccccc3)CC2)C1 426412132 CKOADYOEALZKMI-LJQANCHMSA-N 355.486 1.749 30 50 FDEA O=C1/C(=C\c2ccco2)Oc2cc(OCC(=O)N3CCNC3=O)ccc21 218107520 ZKBOLDHBCKQXPS-OQLLNIDSSA-N 354.318 1.826 30 50 FDEA biogenic Cn1c(CN2CCOCC2)nnc1C1CCN(c2ccc(C#N)cn2)CC1 77300878 XOCHBIQLVLEZEE-UHFFFAOYSA-N 367.457 1.298 30 50 FDEA N#Cc1ccc(S(=O)(=O)N[C@@H]2COCC[C@H]2OCc2ccccn2)cc1 222924152 SEDKNJYJIDMAOB-QZTJIDSGSA-N 373.434 1.606 30 50 FDEA N#Cc1cnccc1N1[C@H]2CC[C@H]1CN(C(=O)c1ccn3ccnc3n1)C2 1875406228 ZTHQEDUSNXHVBT-GJZGRUSLSA-N 359.393 1.489 30 50 FDEA N#Cc1ccc(CCCN2CCN(S(=O)(=O)c3cccnc3)CC2)cc1 170607031 LKQUBDCFFPCJQR-UHFFFAOYSA-N 370.478 1.892 30 50 FDEA N#C[C@@H]1N(C(=O)[C@H]2CC(=O)N(CC(F)(F)F)C2)CCC[C@@]12CCCCO2 329837742 ILTRJQNZTJRAIB-XEZPLFJOSA-N 373.375 1.851 30 50 FDEA CS(=O)(=O)C[C@@H]1CCCN(/C(O)=N/Cc2noc3c2CCCC3)C1 330294971 IZACMTAIJUPCNI-GFCCVEGCSA-N 355.460 1.724 30 50 FDEA Cc1c(/C(O)=N/CC(C)(C)N2CCOCC2)cnn1-c1ccc(O)nn1 329055270 XORVPNCRUBSKLB-UHFFFAOYSA-N 360.418 1.092 30 50 FDEA COCc1nc2n(n1)CCC[C@@H]2NS(=O)(=O)c1ccc(F)c(C#N)c1 129429700 AELXYNNLBILNIK-ZDUSSCGKSA-N 365.390 1.249 30 50 FDEA C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@H]1CC[C@]2(O)[C@H](O)CO 257345430 AWWCEQOCFFQUKS-IKIMGRDGSA-N 364.482 1.573 30 50 FDEA CC1(F)CC(NC(=O)[C@@]23CCOC[C@H]2CN(c2nccnc2C#N)C3)C1 952850122 ZENJGDZGJPRWCO-AEYXLDPTSA-N 359.405 1.198 30 50 FDEA C[C@H](NC(=O)c1ccc(Br)cc1)C(=O)/N=C1/NCCS1 1144383 AZSHSQPLFCXXRF-QMMMGPOBSA-N 356.245 1.786 30 50 FDEA C#CCCC1(CCC(=O)N[C@@H](CN2CCCS2(=O)=O)C2CC2)N=N1 2325892952 WLKCYEOBFPDZAV-AWEZNQCLSA-N 352.460 1.272 30 50 FDEA Cc1nc(C#N)c(N)nc1N1CC[C@H](NC(=O)Nc2ccc(F)cc2)C1 225651029 ZXIBEKAJBVSTKD-ZDUSSCGKSA-N 355.377 1.778 30 50 FDEA COCCNC(=O)[C@H]1CCCN(C2CCN(c3ncccc3C#N)CC2)C1 71589772 XWGYAFADISBJQD-KRWDZBQOSA-N 371.485 1.397 30 50 FDEA C[C@]12[C@H]([C@H]3C=C[C@@]1(C)n1c(=O)n(-c4ccccc4)c(=O)n13)[C@@]1(C)O[C@]21C 254569496 QISZJRBZRTYOQY-SHWJXYDWSA-N 351.406 1.824 30 50 FDEA CN(C)C[C@H]1[C@H]2CN(S(=O)(=O)c3ccccc3C#N)C[C@]23CC[C@H]1O3 1857729219 AMYCZOJUKXGAQR-BVIKNXMNSA-N 361.467 1.288 30 50 FDEA Cc1c(I)cnc(N2CCN(C)[C@H](CF)C2)c1C#N 2325802475 JDVJBRBWMJPDRC-SNVBAGLBSA-N 374.201 1.956 30 50 FDEA C[C@H]1CN(/C(O)=N/CC2(c3ccccn3)CCC2)C[C@@H](C)S1(=O)=O 329644942 DIFLQBWWQOSTSK-OKILXGFUSA-N 351.472 1.925 30 50 FDEA N#Cc1ccccc1N1CCN(c2cc(C3CC(O)C3)nc(N)n2)CC1 223911322 YFKJGBOVQPTTMR-UHFFFAOYSA-N 350.426 1.495 30 50 FDEA N#CCNC(=O)CN1CCO[C@H](c2ccc(F)c(Br)c2)C1 185276686 PYJNYHFIDLDVHI-ZDUSSCGKSA-N 356.195 1.601 30 50 FDEA C=C1[C@H]2C[C@]3([C@@H]1O)[C@H]1C[C@@H]4[C@@]5(C)CC[C@H](O)[C@@]4([C@H]1N(CC)C5)[C@@H]3C[C@H]2O 1772820028 AZAZKLKDEOMJBJ-UFQHMANFSA-N 359.510 1.792 30 50 FDEA CCOCCCN/C(N)=N/CCNC(=O)c1ccc(Br)cc1 303889607 POENVLFVKGXBMZ-UHFFFAOYSA-N 371.279 1.510 30 50 FDEA Cn1cc(C2CCN(C/C(O)=N/CC(C)(C)N3CCOCC3)CC2)cn1 329530569 VTOQNUDIVRDQMT-UHFFFAOYSA-N 363.506 1.667 30 50 FDEA CC1CCN(S(=O)(=O)N2CC[C@H](Oc3ccc(C#N)cn3)C2)CC1 330232181 XHLMHGGUUOTAOO-HNNXBMFYSA-N 350.444 1.383 30 50 FDEA C=CCn1nc(C(=O)O)c2c1CC[C@@H](NC1(C(N)=O)CCCCCC1)C2 67934548 WVTFPFDASWAKJW-CYBMUJFWSA-N 360.458 1.793 30 50 FDEA Cc1nnc(N2CCC[C@@H](N(C)Cc3nccc(N)n3)CC2)c(C#N)c1C 328626490 FCZIAEGNMNEAEC-OAHLLOKOSA-N 366.473 1.828 30 50 FDEA C=CCn1cc(CN2CCn3nc(CCC(=O)N4CCCC4)cc3C2)cn1 91494203 NQFGSOJCXUGTSN-UHFFFAOYSA-N 368.485 1.836 30 50 FDEA COc1cc([C@@H]2[C@]3(C#N)C(N)=NC(OC)(OC)[C@]23C#N)cc(OC)c1OC 55246606 XHGZCGWXHNUVAM-DJIMGWMZSA-N 372.381 1.147 30 50 FDEA Cc1cnc(C#N)nc1N1CC[C@H](NC(=O)c2cncc(F)c2)[C@H](F)C1 1875405679 LYJNFHALHLOAQC-KGLIPLIRSA-N 358.352 1.538 30 50 FDEA C=CCN1C[C@]2(C(=O)O)CN(C(=O)CCCc3ccccc3)C[C@@H]2C1=O 217036453 ZCMZYWHGDQBILJ-UZLBHIALSA-N 356.422 1.567 30 50 FDEA C#CCOc1nc2c(c(=O)n(Cc3ccc(Cl)cc3)c(=O)n2C)n1C 13512840 XPUWICOMCFJXFI-UHFFFAOYSA-N 358.785 1.147 30 50 FDEA biogenic CCn1c(N/N=C(\C)c2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C 4596998 VJGHIAYSMFBZAP-AWQFTUOYSA-N 360.805 1.933 30 50 FDEA CC/N=C(/O)c1cccc(C/N=C(/O)N[C@@H]2CCCS(=O)(=O)C2)c1 329729775 CZNJTZUJOWBMTF-CQSZACIVSA-N 353.444 1.592 30 50 FDEA CS(=O)(=O)Nc1ccc(S(=O)(=O)NCc2ccc(C#N)cc2)cc1 2325728912 KYKPTUJXIUGBCT-UHFFFAOYSA-N 365.436 1.408 30 50 FDEA COc1ccc(F)cc1[C@H](C(=O)O)N1CCN(c2nccnc2C#N)CC1 55197837 AHPDDPGFWXOUSP-MRXNPFEDSA-N 371.372 1.444 30 50 FDEA Cc1nc(O)c(C#N)cc1C(=O)N1CC[C@]2(CCCN(C(C)C)C2=O)C1 91626308 LRMFUMUKTPDDOS-LJQANCHMSA-N 356.426 1.830 30 50 FDEA C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)[C@H](O)CO 71766853 XBIDABJJGYNJTK-GNIMZFFESA-N 362.466 1.782 30 50 FDEA biogenic C#CCCC1(CCC(=O)N2CCC3(CC2)C[C@H](O)c2nn(C)cc2O3)N=N1 1875381638 BRHBRZLHYAPZQU-AWEZNQCLSA-N 371.441 1.953 30 50 FDEA C#CCCCS(=O)(=O)N1CCC[C@@H](S(=O)(=O)NC2CCCC2)C1 225393599 MUSXTMMRXMODBV-OAHLLOKOSA-N 362.517 1.056 30 50 FDEA CCc1nnc(NC[C@@H]2CC(=O)N(C)[C@H]2c2cnn(C)c2)c(C#N)c1CC 328613758 UBZNKPJANXGEKD-KPZWWZAWSA-N 367.457 1.838 30 50 FDEA C#CCCC1(CCC(=O)NCC(=O)Nc2ccc3nc(O)[nH]c3c2)N=N1 2325894622 DDGLOHJMTCTJDN-UHFFFAOYSA-N 354.370 1.679 30 50 FDEA COCCN1CC[C@]2(CCC1=O)CN(Cc1ccc(C#N)cc1)CCN2C 107417188 KRDHLUNVPJGYBR-OAQYLSRUSA-N 370.497 1.703 30 50 FDEA CC(C)CO[C@@H]1CCN(/C(O)=N/[C@@H]2CCO[C@]3(CCS(=O)(=O)C3)C2)C1 329261584 FVYNKDZWXXPBTH-BFYDXBDKSA-N 374.503 1.384 30 50 FDEA NC(=S)N/N=C/c1c(Sc2ccccn2)nc2ccccn2c1=O 4982241 VBLABYCJSNGFRV-GIJQJNRQSA-N 356.436 1.408 30 50 FDEA C#CCCC1(CCC(=O)NS(=O)(=O)c2cnc3c(cnn3C)c2)N=N1 2325900933 OCPDYERPGLBQOB-UHFFFAOYSA-N 360.399 1.129 30 50 FDEA C=CC[C@]1(CO)CCCN(C(=O)Cc2ccc(N3CCNC3=O)cc2)C1 91587416 AJSIEYBIEYEOGP-FQEVSTJZSA-N 357.454 1.936 30 50 FDEA Cc1c(C(=O)Nc2nc3cc(C#N)ccc3n2C)nnn1-c1cnn(C)c1 2325865645 KKUKDPYMDMKYHZ-UHFFFAOYSA-N 361.369 1.320 30 50 FDEA C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)Cn1ncc(N2CCOCC2)cc1=O 23544152 CTFIBVHVBJUFJV-HZPDHXFCSA-N 358.442 1.202 30 50 FDEA C[C@H]1C[C@@H]2[C@H]([C@H](O)C[C@]3(C)[C@H]2CC[C@]3(O)C(=O)CO)[C@@]2(C)C=CC(=O)C=C12 253502263 VHRSUDSXCMQTMA-RMHRYSDWSA-N 374.477 1.804 30 50 FDEA C=C(C)CNC(=O)C[C@@H]1C(=O)NCCN1Cc1ccc(OC)c(OC)c1 12708105 URSWWOMUGQYORY-OAHLLOKOSA-N 361.442 1.087 30 50 FDEA C=CCn1cc(CN2C[C@@H]3OC(=O)N(Cc4ccccn4)[C@@H]3C2)c(C)n1 248013687 JOWRLEYLVBRBFO-MSOLQXFVSA-N 353.426 1.978 30 50 FDEA C#CCCC1(CCC(=O)N[C@@H](C)C(=O)N2CCC[C@@H](C(=O)OC)C2)N=N1 2325894752 MLVCKCNEYXIZKV-UONOGXRCSA-N 362.430 1.258 30 50 FDEA C#CCCC1(CCNC(=O)[C@@H](N)Cc2nc[nH]c2Br)N=N1 2325901060 RZYJAVOHFJLXAQ-VIFPVBQESA-N 353.224 1.124 30 50 FDEA COCCNC(=O)[C@@H]1CCCN(C2CCN(c3ccc(C#N)cn3)CC2)C1 71749089 LMAZMPFPWLEJCK-QGZVFWFLSA-N 371.485 1.397 30 50 FDEA O=C1C[C@]2(CCN(C(=O)CC3=C(c4ccccc4)CCC3=O)C2)C(=O)N1 82134314 BFWWQQLIJOWJPU-FQEVSTJZSA-N 352.390 1.458 30 50 FDEA CC(=O)N1CC2(CCN(C(=O)c3ccccc3C#N)CC2)C[C@@H]1C(=O)O 91494427 ILRGZOJZLVPQHO-MRXNPFEDSA-N 355.394 1.486 30 50 FDEA CCNC(=O)[C@@H]1C[C@H](NC(=O)c2ccccc2C#N)CN1CCCSC 96149877 PGPWLDSAPAPPMG-RDJZCZTQSA-N 374.510 1.620 30 50 FDEA C#CCCC1(CCC(=O)N2C[C@@H](C(=O)O)C[C@H](c3cnn(C)c3)C2)N=N1 952876861 ZNQIUWOIAVQMRR-KBPBESRZSA-N 357.414 1.793 30 50 FDEA C[C@@]1(O)CCOC2(CCN(S(=O)(=O)c3cccc(C#N)c3)CC2)C1 1704298119 DNCDWSMOBWQXQX-MRXNPFEDSA-N 350.440 1.643 30 50 FDEA Cn1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2ccccc2)n1 974303 CDHOVXGQCCAHMK-ZDUSSCGKSA-N 351.322 1.586 30 50 FDEA COc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c([N+](=O)[O-])cc1OC 105212692 QGINOGHQZNHHKP-ZKJAJDKJSA-N 371.349 1.753 30 50 FDEA CC(C)(C)S(=O)(=O)N1CCC(N/C(O)=N/CC2=CCCOC2)CC1 329584187 XTRDBHFLEGUVAF-UHFFFAOYSA-N 359.492 1.429 30 50 FDEA Cc1nc(N(C)C)ncc1C(=O)N1CCN(c2ncccc2C#N)CC1 95371560 QNUDIRODYWHBLY-UHFFFAOYSA-N 351.414 1.080 30 50 FDEA N#Cc1ccc(CCC(=O)N[C@@H]2C[C@@H](Cn3ccnc3)C[C@H]2O)c(F)c1 1875402646 JQEARUPCZRYURU-ZTFGCOKTSA-N 356.401 1.782 30 50 FDEA CN(C)Cc1cc(O[C@@H]2CCN(CC(=O)N[C@@](C)(C#N)C3CC3)C2)ccn1 886068624 CCQJMUNNBAKIKZ-QUCCMNQESA-N 371.485 1.405 30 50 FDEA Cn1cc([C@H]2CN(S(=O)(=O)c3cccc(F)c3C#N)CCO2)cn1 328609486 DLFPGZODXOOCEW-CQSZACIVSA-N 350.375 1.193 30 50 FDEA C[C@@H](C#N)NC(=O)c1sccc1S(=O)(=O)N1CCCC[C@@H]1CCO 864096882 QTVGDCXZKPOFNA-NWDGAFQWSA-N 371.484 1.316 30 50 FDEA CC#CC(=O)N1CCC[C@@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1 20536643 HRFFYVLVNAWCGQ-GOSISDBHSA-N 369.465 1.547 30 50 FDEA CC(C)(O)C#Cc1cccc(C(=O)NCCCN2CCC[C@H](C(N)=O)C2)c1 299801970 RBDSOWGJNCCHLE-SFHVURJKSA-N 371.481 1.126 30 50 FDEA C=CCn1nc(C)c(C(=O)N2C[C@@H](c3c[nH]nn3)[C@@H](CC(=O)O)C2)c1C 299774152 BITUZHXSELOZAE-QWHCGFSZSA-N 358.402 1.135 30 50 FDEA CCCN1C(=O)CC[C@@H]2CN(C(=O)c3cc(C#N)c(O)nc3C)CC[C@@H]21 1565512481 YARFXBGYMKIHAX-CJNGLKHVSA-N 356.426 1.830 30 50 FDEA CC(C)CCn1c(N/N=C\c2ccccc2O)nc2c1c(=O)[nH]c(=O)n2C 5317949 LAYSVAMDOQDKEW-GRSHGNNSSA-N 370.413 1.621 30 50 FDEA CCN1CCN(CC(O)=Nc2ccc3nnc(C4CCC4)n3c2)C(=O)C1=O 330290258 CHPKFWGHZVJBHB-UHFFFAOYSA-N 370.413 1.276 30 50 FDEA NC(=S)C(=NNc1cc(Cl)ccc1Cl)C(=O)N1CCOCC1 254496276 XEPCBDVJEDNMGF-UHFFFAOYSA-N 361.254 1.906 30 50 FDEA C=CC[C@H](NS(=O)(=O)c1cc(C)cc(S(C)(=O)=O)c1C)C(=O)O 274890895 FYSQHGAFFZHUQS-NSHDSACASA-N 361.441 1.015 30 50 FDEA C[C@]1(O)CCOC2(CCN(S(=O)(=O)c3cccc(C#N)c3)CC2)C1 1704298116 DNCDWSMOBWQXQX-INIZCTEOSA-N 350.440 1.643 30 50 FDEA O=C(O)C[C@H]1S/C(=N/N=C/c2cccc(Br)c2)NC1=O 1231881 IOACTLFRMUOGPE-ISKYKNHCSA-N 356.201 1.845 30 50 FDEA CN(C)Cc1ccc(C(=O)N2CCN(C(=O)CC(C)(C)C#N)CC2)cc1 2325867741 FCHOXFWSOQFIRJ-UHFFFAOYSA-N 356.470 1.972 30 50 FDEA N#C[C@H](CCc1ccccc1)C(=O)NCCC(=O)NCc1ccccn1 242087946 WANIKAGAEXIIHM-KRWDZBQOSA-N 350.422 1.977 30 50 FDEA N#Cc1cccc(-c2ccc(C(=O)N3CCN(Cc4nc[nH]n4)CC3)cc2)n1 426737589 ZRTWAKWMJOSESN-UHFFFAOYSA-N 373.420 1.696 30 50 FDEA Cc1nn(C)c2[nH]c(=NC[C@@H]3CC[C@@H](NC(=O)C4CC4)C3)c(C#N)cc12 1875337501 WLXYKCXRWGVQJE-IUODEOHRSA-N 352.442 1.677 30 50 FDEA Cn1cc([C@H]2OCC[C@@H]2CN2CCN(c3ncccc3C#N)CC2)cn1 888076413 ITQIUYBNUQHIGC-AEFFLSMTSA-N 352.442 1.587 30 50 FDEA N#Cc1c[nH]c(C(=O)N2CC[C@H](O)[C@@](CO)(Cc3ccc(F)cc3)C2)c1 1857715189 GJYDMJGEYAMJSD-HKUYNNGSSA-N 357.385 1.454 30 50 FDEA CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O 2526270 YHZUOMRURVTBMO-CQSZACIVSA-N 362.382 1.935 30 50 FDEA in-vitro N#Cc1c(N)n(-c2ccc(S(N)(=O)=O)cc2)c2nc3ccccc3nc12 2259117 ROLYPCXZOUGDKE-UHFFFAOYSA-N 364.390 1.675 30 50 FDEA Cc1ccc(S(=O)(=O)N/N=C\c2cn(CC(N)=O)c3ccccc23)cc1 15934591 PMVUVKRCJRHRRY-JMIUGGIZSA-N 370.434 1.747 30 50 FDEA C=CCOc1cccc(C(=O)N2CCC3(CC2)NC(=O)C[C@H]3C(=O)O)c1 95376170 BZRVCKFQVVHCEP-HNNXBMFYSA-N 358.394 1.447 30 50 FDEA CC(C)(C)OC(=O)N[C@@]1(COS(C)(=O)=O)COc2ccccc2C1 1772716137 RLTXLOSKWYXFDC-MRXNPFEDSA-N 357.428 1.861 30 50 FDEA C=CCN1C[C@H](C)N(S(=O)(=O)c2ccc(C(=O)NC)cc2)C[C@@H]1C 1616096648 XYKKICAZDVYJPB-KBPBESRZSA-N 351.472 1.316 30 50 FDEA Cc1nn(C)c(C)c1[C@H]1[C@H](NCC(O)=Nc2nncs2)CC(=O)N1C 328626168 LLFSQYYECLLYDS-QMTHXVAHSA-N 363.447 1.038 30 50 FDEA Cc1onc(C(=O)N[C@@H]2COCC[C@H]2Oc2ccc(C#N)cc2)c1CO 223125949 ISCGMHDXIXWTPY-HZPDHXFCSA-N 357.366 1.313 30 50 FDEA Cc1c(Br)cc(C#N)c(=O)n1CC(=O)N1C[C@@H](C)O[C@H](C)C1 185928283 TULVJQQMFOBCSB-NXEZZACHSA-N 368.231 1.427 30 50 FDEA C=CCC1(OC)CCN(C(=O)c2cc(CN3CCC(O)CC3)on2)CC1 67587893 QGLVBOQUFDZLDS-UHFFFAOYSA-N 363.458 1.829 30 50 FDEA CN1CC[C@H](/N=C(/O)N2CCC[C@@H](Nc3ccc(N(C)C)nc3)CC2)C1=O 328654697 XRCRYYRRGURFTK-ZBFHGGJFSA-N 374.489 1.559 30 50 FDEA C=CCN1C[C@@H]2CN(c3cc(N4CCCCC4)ncn3)C[C@]2(C(=O)O)C1 91289415 VWJRCFFUOGIQRS-DNVCBOLYSA-N 357.458 1.476 30 50 FDEA C#CCCC1(CCC(=O)N2CCC[C@H]2CNC(=O)c2cnn(C)c2)N=N1 2325892455 OBQJZUDMSVMYPT-HNNXBMFYSA-N 356.430 1.497 30 50 FDEA C#CCCC1(CCNC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CC(C)C)N=N1 2325893554 DUEMACJSJYHNKY-HNNXBMFYSA-N 358.446 1.565 30 50 FDEA CC[C@@H]1CN(/C(O)=N/Cc2cccc(NS(C)(=O)=O)c2)C[C@@H](C)O1 330703417 PRNQKOFCQCMHBN-IUODEOHRSA-N 355.460 1.971 30 50 FDEA CO[C@H]1CCN([C@H]2CCC[C@H]2NC(=O)Cc2ccc(OCC#N)cc2)C1 888079002 VJNKMHSPVDNNQF-OTWHNJEPSA-N 357.454 1.889 30 50 FDEA C=CCS(=O)(=O)N1C[C@H]2[C@@H](C1)OC(=O)N2CCCc1ccc(F)cc1 12303221 CRANUALTDHMYBQ-JKSUJKDBSA-N 368.430 1.779 30 50 FDEA CC1(C)C[C@@]2(CO1)CN([C@H]1CCN(c3ccc(C#N)cc3)C1=O)CCO2 2325771999 KRDAPIQCBGYLMT-PXNSSMCTSA-N 355.438 1.933 30 50 FDEA N#Cc1ccc(S(=O)(=O)NC[C@@H]2CCc3nccn3C2)c(Cl)c1 328617244 CNXBJYIEQYGQCT-LBPRGKRZSA-N 350.831 1.949 30 50 FDEA N#CCc1ccc(S(=O)(=O)N2CC[C@@](O)(c3nc(C4CC4)no3)C2)cc1 328610744 JBPWWWHOPOPQTB-KRWDZBQOSA-N 374.422 1.295 30 50 FDEA N#Cc1ccccc1/C=C/C(=O)N1CCC(N2CCC[C@@H]2C(N)=O)CC1 362947731 MYROGEZYFXDQNC-LKGOPFMKSA-N 352.438 1.512 30 50 FDEA N#Cc1c(Cl)cccc1S(=O)(=O)N[C@H]1CCC(=O)NC12CCC2 374745124 UFBZXWHJSJEIQQ-ZDUSSCGKSA-N 353.831 1.691 30 50 FDEA C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO 6472665 OIGNJSKKLXVSLS-MKIDGPAKSA-N 360.450 1.558 30 50 FDEA biogenic,in-vitro CCC[C@H]1CN(Cc2cc(C#N)n(C)c2C)C[C@@H]1NS(=O)(=O)CC 92021997 CWFSZIMCUXTRIG-YOEHRIQHSA-N 352.504 1.745 30 50 FDEA N#Cc1ccc(O[C@H]2COCC[C@@H]2NC(=O)COc2cccnc2)cc1 1565527966 JTUXJDWHLHTMKA-ROUUACIJSA-N 353.378 1.685 30 50 FDEA C=CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1 2382329 VMUPKDMJEPRTEL-UHFFFAOYSA-N 359.817 1.733 30 50 FDEA COC(=O)[C@]1(C#N)[C@H](c2ccsc2)[C@H](C(N)=O)N2C=C(C(C)=O)C=C[C@@H]21 239306244 GPSGUKDGQLYUDT-ADAWSYLGSA-N 371.418 1.095 30 50 FDEA Nc1nc(O)c2c(n1)CN(C(=O)CC1=C(c3ccccc3)CCC1=O)CC2 299758080 AVIYQSLYFZUPNA-UHFFFAOYSA-N 364.405 1.856 30 50 FDEA C#CCCC1(CCC(=O)N[C@@H]2CCN(c3nc(O)cc(COC)n3)C2)N=N1 2325894897 WRCSNFJRWPERBU-CYBMUJFWSA-N 372.429 1.379 30 50 FDEA C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12 3875560 VHRSUDSXCMQTMA-PJHHCJLFSA-N 374.477 1.804 30 50 FDEA biogenic,fda C=CCN1N=C(C)Cn2c1nc1c2c(=O)n(Cc2ccccc2)c(=O)n1C 8724559 ZUHITCQMNMFCIB-UHFFFAOYSA-N 364.409 1.327 30 50 FDEA COCCOCCCNC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1 170011634 HFEIKKCFPHWDFJ-UHFFFAOYSA-N 363.263 1.769 30 50 FDEA N#Cc1ccc(CN2CCOC[C@H]2CC(=O)NC2(C(N)=O)CCCC2)cc1 72481266 BRUGLDVQYQKIAY-QGZVFWFLSA-N 370.453 1.063 30 50 FDEA CCC(=O)N1C[C@@H](NC(=O)c2ccccc2C#N)C[C@H]1C(=O)N(CC)CC 96132442 RFRIWDWCVWNWJZ-RDJZCZTQSA-N 370.453 1.536 30 50 FDEA CN(CCNc1cc([C@@H]2CCOC2)ncn1)C(=O)c1cc(C#N)cn1C 299760420 JXFSJFZLUGMPQN-CQSZACIVSA-N 354.414 1.375 30 50 FDEA CCC(CC)C(=O)NC[C@H]1[C@H]2CN(c3nccnc3C#N)C[C@]23CC[C@H]1O3 1857711996 CFWHOWBOCXNQPX-DKYLXPRQSA-N 369.469 1.884 30 50 FDEA Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(F)cc1)C1=C(CCCC1=O)N2 4318774 QWKIFXVYSDFKIM-CQSZACIVSA-N 355.369 1.788 30 50 FDEA C[C@@H]1CCCN(C(=O)C2CCN(C(=O)COc3cccnc3C#N)CC2)C1 331954762 IQYRSFCDTNUQMN-OAHLLOKOSA-N 370.453 1.829 30 50 FDEA CNc1cc([C@H]2C[C@@H](NC(=O)c3cc(C#N)c(O)nc3C)C2)nc(N)n1 253535143 IYLAXXOLEHDOMP-JGZJWPJOSA-N 353.386 1.057 30 50 FDEA C=C1[C@H]2C[C@]3([C@@H]1O)[C@H]1C[C@H]4[C@]5([C@@H](O)CC[C@@]4(C)CN(CC)[C@@H]15)[C@@H]3C[C@H]2O 1775937527 AZAZKLKDEOMJBJ-CLLULGNBSA-N 359.510 1.792 30 50 FDEA Cc1cc(C#N)ccc1-c1cccc(C(=O)N2CCNC(=O)[C@H]2CCO)c1 299759016 MNCTZOHHAKLOLC-LJQANCHMSA-N 363.417 1.857 30 50 FDEA CC(C)[C@H]1N(C)C[C@]12C[C@@H](O)[C@H](NC(=O)COc1ccc(C#N)cc1)C2 888095329 VSZOMMOOAXVBNG-LFGUQSLTSA-N 357.454 1.533 30 50 FDEA C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@]2(C)[C@@H]1CC=C1C(=O)OC[C@H]1O 1857578898 BOJKULTULYSRAS-WDBHGICGSA-N 350.455 1.963 30 50 FDEA CCn1cc(O[C@@H]2COC[C@@H]2NC(=O)Cc2ccccc2CC#N)cn1 818600295 XTIHYHZQXQVXOQ-ZWKOTPCHSA-N 354.410 1.474 30 50 FDEA CCn1cc(CN2CCC3(CC2)c2nc[nH]c2CCN3C(C)=O)cc1C#N 91974404 WAROHQLZXANAKR-UHFFFAOYSA-N 366.469 1.999 30 50 FDEA CC[C@H](NC)C(=O)NS(=O)(=O)c1ccc(Br)c(C#N)c1 1875291081 NFXAJIJHCMYRSH-NSHDSACASA-N 360.233 1.124 30 50 FDEA CC(=O)NCc1cc(O[C@H]2CCN(Cc3cc(C#N)n(C)c3)C2)ccn1 886063040 MTMUZDGOZGIVOW-IBGZPJMESA-N 353.426 1.581 30 50 FDEA C=C(C)CN1N=C(C)[C@H](C)n2c1nc1c2c(=O)n(CC(=C)C)c(=O)n1C 4316677 CAMDEZHFKBSARF-ZDUSSCGKSA-N 356.430 1.806 30 50 FDEA CC[C@H]1CN(S(=O)(=O)Cc2cccc(C#N)c2)CCN1C[C@H](C)O 252692804 WXGJCUBGQLMMJL-YOEHRIQHSA-N 351.472 1.165 30 50 FDEA N#Cc1ccc(N2CCC[C@@H](N3CCN4C(=O)N=C(O)[C@H]4C3)C2=O)cc1 329471127 ZHYVGIIEHFIJGE-HUUCEWRRSA-N 353.382 1.130 30 50 FDEA C=CCC[C@H](CN1CCOCC1)Oc1ccc(CS(C)(=O)=O)cn1 71289668 YOCLOYSITOFBMA-MRXNPFEDSA-N 354.472 1.672 30 50 FDEA C[C@H]1CN(c2ccc(C#N)cc2)C(=O)CN1C(=O)c1ccc2[nH]nnc2c1 82107354 SNZQMBMURXNKFN-LBPRGKRZSA-N 360.377 1.707 30 50 FDEA N#Cc1cccnc1N1CCN(C(=O)[C@@H]2CC(=O)OC23CCCCC3)CC1 97742717 JSYXVQKECNQOQT-INIZCTEOSA-N 368.437 1.868 30 50 FDEA CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc([N+](=O)[O-])c1O 105247081 XTIPKCWKHBWVRX-MNRSNJDWSA-N 371.349 1.840 30 50 FDEA Cc1nc([C@@H]2CN(/C(O)=N/[C@H]3COc4c(C)cccc4C3)CCO2)no1 329637408 VPOPUICWCXJLOA-CABCVRRESA-N 358.398 1.977 30 50 FDEA COCCC[C@]1(CO)CCCN(S(=O)(=O)c2ccccc2C#N)C1 91943531 QHNWCRDNHVMGCD-QGZVFWFLSA-N 352.456 1.748 30 50 FDEA N#CC1(C(=O)N2C[C@@H]3CC[C@H]2CN(Cc2cscn2)C3)CCOCC1 216201677 AOYXPCADYKFSQD-ZBFHGGJFSA-N 360.483 1.886 30 50 FDEA N#Cc1cccnc1N1CCCN(C[C@H](O)COCC(F)(F)F)CC1 366600147 HAMNMWKHZNFJSL-AWEZNQCLSA-N 358.364 1.405 30 50 FDEA N#Cc1cccnc1N1CCN(CC(=O)N2CCOc3ccccc32)CC1 243957171 CHCKTDLZNZVEQD-UHFFFAOYSA-N 363.421 1.501 30 50 FDEA N#Cc1cc(F)cc(C2(C(=O)N[C@@H]3C[C@@H](Cn4ccnc4)C[C@H]3O)CC2)c1 1875402894 NKKWBWPONLVQAV-ZTFGCOKTSA-N 368.412 1.881 30 50 FDEA C=CCNC(=O)[C@H](C)N1CCCN(C(=O)COc2cccc(C)c2)CC1 1772712303 NMCUVOXFIVOJGF-KRWDZBQOSA-N 359.470 1.599 30 50 FDEA C=C(C)Cn1c(N(C)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C 629031 VWAWUKCWQYFGMW-UHFFFAOYSA-N 353.426 1.646 30 50 FDEA C=CCN1C(=O)[C@]2(N[C@H](CC(C)C)[C@@H]3C(=O)N(C)C(=O)[C@@H]32)c2ccccc21 217590013 QIDWEBHGJLGEGZ-GAYYXQCQSA-N 367.449 1.663 30 50 FDEA CN1CCC[C@]2(C(=O)O)CCN(S(=O)(=O)c3ccccc3C#N)C[C@@H]12 1704341503 VCWLKAZNQGLNCA-WBVHZDCISA-N 363.439 1.118 30 50 FDEA COc1cc(OC)c(OC)cc1/C=N/N=C1\NC(=O)[C@H](CC(=O)O)S1 4755904 FEUSABHVVNIQKK-QFULYMJESA-N 367.383 1.109 30 50 FDEA C=CCN1C[C@@]2(C(=O)O)CN(Cc3ccc(OC(F)F)cc3)C[C@H]2C1=O 77520099 VRXVAVCEHAZWCS-KSSFIOAISA-N 366.364 1.819 30 50 FDEA COc1ccc(OC)c(CN2CCN(c3nc(C)cc(C#N)n3)CC2)c1 281059646 YRAWTEIXNHWBDJ-UHFFFAOYSA-N 353.426 1.996 30 50 FDEA CCn1cc([C@H]2CS(=O)(=O)CCN2/C(O)=N/C2CC(F)(F)C2)cn1 330262348 UWOLMEJGNBPMAZ-GFCCVEGCSA-N 362.402 1.386 30 50 FDEA N#Cc1ccc(O[C@@H]2CCOC[C@H]2NC(=O)c2n[nH]c(N)c2Cl)cc1 223715666 NSKRHSMXIXNKPK-VXGBXAGGSA-N 361.789 1.483 30 50 FDEA C[C@@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]34O[C@H]4C[C@]2(C)[C@]1(O)C(=O)CO 242495332 GBDXNHBVYAMODG-SEAHONGRSA-N 372.461 1.964 30 50 FDEA C=CC(=O)N(CC)CC(=O)N[C@@H]1CCCN(c2ccc(C#N)cc2F)C1 1875367218 SEFVIHIKZAJILX-OAHLLOKOSA-N 358.417 1.817 30 50 FDEA C[C@@H]1CN(C(=O)Nc2ccn(-c3ccc(C#N)cc3Cl)n2)C[C@H]1CO 332170412 VUDIIHWSJGMUAN-YPMHNXCESA-N 359.817 2.489 30 50 FDEA N#Cc1cccnc1N1CCC(NC(=O)c2cc(Cl)c[nH]c2=O)CC1 218366127 UWSGZKGQSYONOV-UHFFFAOYSA-N 357.801 1.694 30 50 FDEA CNc1ncccc1C(=O)N[C@H]1CCOC[C@@H]1Oc1ccc(C#N)cc1 1565511642 ONYVNGIRRYIFOU-IRXDYDNUSA-N 352.394 1.961 30 50 FDEA Cc1nc(SCC#CI)[nH]c(=O)c1CCO 6187697 RCDDQALPERHMIA-UHFFFAOYSA-N 350.181 1.101 30 50 FDEA C=CCC[C@@H](NC(=O)[C@H]1CCCN1C(=O)c1ccc2c(c1)OCO2)C(=O)O 262977643 UBEQUMWQZCUKMO-ZIAGYGMSSA-N 374.393 1.556 30 50 FDEA COCc1nc([C@H]2CN(C(=O)c3ccc(C#N)n3C)C[C@@H]2C2CC2)n[nH]1 952847971 CFPPQYOXLJMIAA-KGLIPLIRSA-N 354.414 1.427 30 50 FDEA C=CCS(=O)(=O)N[C@@H]1CC(=O)N(Cc2ccccc2C(F)(F)F)C1 12300643 VHLSJGXXOHZNJX-GFCCVEGCSA-N 362.373 1.912 30 50 FDEA C=CCn1c(=O)c2c(nc3n(-c4ccc(O)cc4)c(C)cn23)n(C)c1=O 12549618 FYNREDMIPMXDJU-UHFFFAOYSA-N 351.366 1.339 30 50 FDEA N#Cc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3ccccc3Cl)NC2=O)cc1 2325868375 XWTDFYQPULYKCF-DLBZAZTESA-N 353.809 1.980 30 50 FDEA CCOP(=O)(OCC)C(=NOC(=O)c1ccc(OC)cc1)C(N)=O 254417528 VKCOKPWIRMBQGJ-UHFFFAOYSA-N 358.287 1.917 30 50 FDEA Cc1[nH]c(C#N)cc1C(=O)N1CC[C@H](Oc2ccnc(CN(C)C)c2)C1 886095526 ZCGGWQZSNUQGLC-KRWDZBQOSA-N 353.426 1.945 30 50 FDEA Cc1n[nH]c(C)c1CC(=O)N[C@H]1CCOC[C@@H]1Oc1ccc(C#N)cc1 1565510661 RGMSIPAUDWIOJE-ROUUACIJSA-N 354.410 1.793 30 50 FDEA N#Cc1ccc(O[C@H]2CCOC[C@@H]2NC(=O)CCN2CCCC2=O)cc1 1565512081 FRJOYHLRHWEDTD-IRXDYDNUSA-N 357.410 1.223 30 50 FDEA C=CCN1C[C@@H](C(=O)N2CCCN(Cc3cc(C(C)C)on3)CC2)CC1=O 1772810558 LJTRHMWNFUYOLH-INIZCTEOSA-N 374.485 1.867 30 50 FDEA N#Cc1ccccc1N1CC(C(=O)N[C@@H]2C[C@H](Cn3cccn3)C[C@H]2O)C1 2325785598 FSCJADJLZARAIS-POZUXBRTSA-N 365.437 1.147 30 50 FDEA C=CCn1c(N/N=C(/C)c2ccc(O)cc2)nc2c1c(=O)[nH]c(=O)n2C 4713319 SOEBBLSYMHATGE-JMIUGGIZSA-N 354.370 1.151 30 50 FDEA CC(=O)N[C@@H](N1CCOCC1)C(F)(F)C(F)(F)C(F)(F)C(F)F 97950959 RVHKHGCTGWZBIT-QMMMGPOBSA-N 358.229 1.952 30 50 FDEA O=C(O)c1ccccc1COc1cccc(/C=N/n2c(O)nnc2O)c1 1875263874 FLOJGJCIWIPYCT-GIJQJNRQSA-N 354.322 1.849 30 50 FDEA Cn1cc([C@H]2OCCC[C@@H]2NS(=O)(=O)Cc2cccc(C#N)c2)cn1 275280296 KISYSYJESBGBAP-DLBZAZTESA-N 360.439 1.631 30 50 FDEA Cn1c(CO)nnc1[C@H]1CCCN(C(=O)c2ccc(C#CC(C)(C)O)o2)C1 1506406495 QDLHPKVJCVAESD-ZDUSSCGKSA-N 372.425 1.043 30 50 FDEA COC(=O)c1cc(C#N)c(N2C[C@H](O)[C@H](Cc3cc(C)[nH]n3)C2)nc1C 1857737390 KHUXSLQYOHQIGN-CJNGLKHVSA-N 355.398 1.120 30 50 FDEA C=C(C)CNCc1cccc(OC)c1OC[C@@H](O)CN1CCOCC1 39537656 BVJWDWMUHQMKRF-KRWDZBQOSA-N 350.459 1.433 30 50 FDEA N#C[C@H]1CN(C(=O)CCN2C(=O)CCc3ccccc32)CCN1C1CC1 371708779 IGIRUKPYKAYLDT-KRWDZBQOSA-N 352.438 1.555 30 50 FDEA Cc1ccc(C#N)c(N2CCC[C@@H](C(=O)NC3(CO)CCOCC3)C2)n1 371857153 BGMNTHRZRFBMHS-MRXNPFEDSA-N 358.442 1.136 30 50 FDEA N#Cc1cccnc1N1CCC(NC(=O)N2C[C@@H]3CC[C@H]2CNC3)CC1 826795752 FQXRZUUMNZSDFW-PBHICJAKSA-N 354.458 1.315 30 50 FDEA Cc1c(S(=O)(=O)N[C@H]2COCC[C@@H]2O)sc2ccc(C#N)cc12 1565506359 ZGKIOIYOWOXVLV-STQMWFEESA-N 352.437 1.510 30 50 FDEA C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C/C=C1/C(=O)OC[C@H]1O 3881797 BOJKULTULYSRAS-OTESTREVSA-N 350.455 1.963 30 50 FDEA biogenic,investigational CN(C)[C@H]1CCN(C(=O)c2ccc(-c3cc(C#N)ccn3)cc2)C[C@@H]1O 426527598 AHZBAACSYLSZSK-OALUTQOASA-N 350.422 1.757 30 50 FDEA C=CCNC(=O)NCc1cccnc1N1CCN(c2ccccn2)CC1 11955204 FGOMPMCHWFDDRX-UHFFFAOYSA-N 352.442 1.788 30 50 FDEA CC(=O)/C(C(=S)NC(=O)c1ccccc1)=C(\N)NC(=O)c1ccccc1 2885487 OWBNGUUHGBUTIN-NXVVXOECSA-N 367.430 1.933 30 50 FDEA Cn1ccnc(N2CCC[C@H](NCc3cnc4ccc(C#N)cn34)C2)c1=O 328629213 HYUPJXBAKJIIKQ-HNNXBMFYSA-N 363.425 1.058 30 50 FDEA Cc1nc(C(=O)N(C)C)nc(N2CC[C@@H](N=c3cc[nH]c(C#N)c3)C2)c1C 1875301743 RVXLIRLOCYYZBD-OAHLLOKOSA-N 365.441 1.175 30 50 FDEA N#Cc1ccc(O[C@H]2CCOC[C@@H]2NC(=O)c2[nH]nc(N)c2Cl)cc1 1565530279 NSKRHSMXIXNKPK-RYUDHWBXSA-N 361.789 1.483 30 50 FDEA C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@@H]2CC[C@@]3(O)C(=O)CO)[C@@]2(C)C=CC(=O)C=C12 1857525322 VHRSUDSXCMQTMA-RUSMUFEMSA-N 374.477 1.804 30 50 FDEA CCn1nncc1/C(O)=N/[C@@H]1CCC(=O)N(C2CC2)[C@H]1c1ccnn1C 329158559 DNBXOJFINUJKGJ-MLGOLLRUSA-N 357.418 1.231 30 50 FDEA C#CCCC1(CCC(=O)NC2CCN(C(=O)CCn3ccnc3)CC2)N=N1 2325899991 HHRNHGFSOCDWTR-UHFFFAOYSA-N 370.457 1.736 30 50 FDEA O/C(=N/C[C@H]1CCc2nccn2C1)N1CCC[C@@H](CN2CCOCC2)C1 328687174 YWMQJWZWXONKSE-SJORKVTESA-N 361.490 1.404 30 50 FDEA Cn1ccnc1N1CCC(/N=C(/O)c2csc(S(N)(=O)=O)c2)CC1 330336383 SIWSRXWNJDDVPW-UHFFFAOYSA-N 369.472 1.103 30 50 FDEA CC(C)(C)OC(=O)N1CC[C@H](C(=O)ON2C(=O)c3ccccc3C2=O)C1 1772785412 WWHDOUBQWTZHNY-NSHDSACASA-N 360.366 1.998 30 50 FDEA CC#CC(=O)NC1CCN(C(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1 1875370261 IFJIBCVDIJIJOO-HNNXBMFYSA-N 363.458 1.516 30 50 FDEA CCn1cc([C@H]2CS(=O)(=O)CCN2C(=O)c2ccc(C#N)cc2C)cn1 328637006 VWGDLJQJEWZBID-QGZVFWFLSA-N 372.450 1.695 30 50 FDEA CN(CC(=O)O)C[C@@H]1CN(c2ccc(C(F)(F)F)c(C#N)c2)CCO1 262102403 IXDMJWZCUOCNOV-CYBMUJFWSA-N 357.332 1.799 30 50 FDEA N#Cc1cccnc1N1CCN(C(=O)CCC(=O)NC2CCCC2)CC1 55385323 MMKREOTYPZXKEB-UHFFFAOYSA-N 355.442 1.441 30 50 FDEA N#Cc1ccc(CNc2cc([C@@H]3CCOC3)nc(N3CC(O)C3)n2)cc1 426719920 MKLZWBDMALTQLY-OAHLLOKOSA-N 351.410 1.645 30 50 FDEA Cn1c(CO)nnc1C1CCN(C(=O)c2ccc(C#CC(C)(C)O)o2)CC1 1506396734 MYLQQADHURQTDD-UHFFFAOYSA-N 372.425 1.043 30 50 FDEA COC(=O)C1=C(C(=O)c2ccccc2)[C@@H](c2ccccc2)n2nnnc2N1 13132372 NFMDJVJJFIMHEN-MRXNPFEDSA-N 361.361 1.998 30 50 FDEA COc1cc(C=Nn2nnnc2N)cc(Br)c1OC(C)C 16575581 VTICZRKYDGUWQX-UHFFFAOYSA-N 355.196 1.696 30 50 FDEA COCCCS(=O)(=O)N1CCN(c2ccc(C#N)c(Cl)c2)CC1 154888187 RWUHJKBBZPEYPS-UHFFFAOYSA-N 357.863 1.700 30 50 FDEA CCOC(=O)C(Cc1c[nH]c2cccc(CC#N)c12)(NC=O)C(=O)OCC 3091305 FUNKHGNEOYWJTP-UHFFFAOYSA-N 371.393 1.387 30 50 FDEA C=C(C)COc1c(CN2CCNC(=O)[C@H]2CC(=O)OC)cccc1OC 55252630 KNAXLGLQTLJTGG-OAHLLOKOSA-N 362.426 1.514 30 50 FDEA O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cc([N+](=O)[O-])c(O)cc1O)[C@H]1C=C[C@H]2C12CC2 105209557 RFANXZJDXURZHL-PACJOWQUSA-N 369.333 1.537 30 50 FDEA CCC#CCN1CCCn2nc(CN(C)C[C@H]3CC(=O)N(CC)C3)cc2C1 106949122 CZMJKSIUOWWFGK-GOSISDBHSA-N 371.529 1.802 30 50 FDEA CC(=O)NCCCC(=O)N[C@H]1CN(c2ccc(C#N)cn2)C[C@@H]1C1CC1 91444568 GERMGFKFFBOAJV-SJORKVTESA-N 355.442 1.201 30 50 FDEA CN(C)c1ccc(N/C=C2/C(=O)Oc3ccccc3C2=O)cc1C(N)=O 828327507 ZROZTVZKWCRNJI-GXDHUFHOSA-N 351.362 1.949 30 50 FDEA CNC(=O)[C@]12CCOC[C@H]1CN(c1ccc(C(F)(F)F)c(C#N)n1)C2 952850360 LPKZYTKBHIENAQ-BMIGLBTASA-N 354.332 1.561 30 50 FDEA Cn1ccnc1[C@H](O)C1CCN(C(=O)c2ccc(C#CC(C)(C)O)o2)CC1 952989231 IEZKCVHBTZWLRZ-QGZVFWFLSA-N 371.437 1.721 30 50 FDEA C#CCCC1(CCNC(=O)c2ccc3nc(O)n(CCN(C)C)c3c2)N=N1 2325891439 GWVWTQFINKLMEB-UHFFFAOYSA-N 368.441 1.999 30 50 FDEA CCOc1cccc(OCCN2CCN(c3nccnc3C#N)CC2)c1 65372426 PMRTWUVAEHWQRQ-UHFFFAOYSA-N 353.426 1.948 30 50 FDEA N#Cc1cccnc1N1CC(N2C[C@@H](c3nc(C4CC4)no3)CC2=O)C1 864308667 ZGQWJKXRTIOLTR-ZDUSSCGKSA-N 350.382 1.418 30 50 FDEA CCC[C@H]1[C@H](c2ccc(OC)cc2)C(C#N)(C#N)[C@@]2(C#N)C[C@@]1(N)NC2=O 169364266 JQQIKQWMRUJFLZ-JSFADZTLSA-N 363.421 1.927 30 50 FDEA N#Cc1ccc(CN2C[C@H]3COCC[C@@]3(C(=O)N3CCOCC3)C2)cc1 888101153 JZDNMNZWVIFDJM-AZUAARDMSA-N 355.438 1.256 30 50 FDEA Cc1nc(C#N)c(N)nc1N1CC[C@@H](NC(=O)Nc2ccc(F)cc2)C1 225651054 ZXIBEKAJBVSTKD-CYBMUJFWSA-N 355.377 1.778 30 50 FDEA COCCn1ccnc1[C@@H]1N(S(=O)(=O)CC2(C#N)CC2)CC1(C)C 952893884 LSOXYJOBUAUZLK-ZDUSSCGKSA-N 352.460 1.546 30 50 FDEA C#CCCC1(CCC(=O)NCC2=Nc3ccccc3S(=O)(=O)N2)N=N1 2325886560 ALJPKFWVAWINRC-UHFFFAOYSA-N 359.411 1.480 30 50 FDEA C=CCn1c(=N)c(C(=O)NC2CCCC2)cc2c(=O)n3ccccc3nc21 100680952 HOULIFNUZNXJEU-UHFFFAOYSA-N 363.421 1.987 30 50 FDEA N#Cc1ncccc1N1CCC[C@H](c2[nH]ncc2CN2CCOCC2)C1 290923582 IPVFZXVXQZKFCC-HNNXBMFYSA-N 352.442 1.893 30 50 FDEA CCC(=O)N[C@]1(C)CCOC2(CCN(Cc3ccc(C#N)cc3)CC2)[C@H]1O 1772706568 FDPYZCPIFMRHFX-VQTJNVASSA-N 371.481 1.959 30 50 FDEA COC(=O)C1=C(C)N/C(=C\c2ccc(OCC(=O)NC(C)C)cc2)C1=O 19859090 NWXNYTMVEHPQBA-DHDCSXOGSA-N 358.394 1.550 30 50 FDEA CNS(=O)(=O)C[C@H]1CCCN1Cc1ccc(C#N)cc1Br 330747095 UOQBFDBEJGRNRE-CYBMUJFWSA-N 372.288 1.834 30 50 FDEA Cn1cnnc1Sc1cc(C#N)c(C#N)cc1Sc1nncn1C 2875051 PKSGTEXBSOWCOQ-UHFFFAOYSA-N 354.424 1.989 30 50 FDEA Cc1cc(Br)ccc1NCC(=O)N1CC[C@@](C#N)(C(N)=O)C1 1875296402 UYXJESQIOKOGNA-HNNXBMFYSA-N 365.231 1.397 30 50 FDEA CC(C)NS(=O)(=O)c1cc(C#N)ccc1NCCNC(=O)C(C)(C)C 170602008 RFDGXMQVNFIFKV-UHFFFAOYSA-N 366.487 1.819 30 50 FDEA C[C@H](C(=O)O)N1CC2(CCC1=O)CCN(Cc1cc(C#N)n(C)c1)CC2 91997411 ORXDJPHFEOZZKJ-CQSZACIVSA-N 358.442 1.574 30 50 FDEA N#Cc1ccc(CN2CCN(C(=O)c3n[nH]c4c3C[C@H]3C[C@@H]43)CC2=O)cc1 2325771949 FEPITPFGPNALBS-HUUCEWRRSA-N 361.405 1.426 30 50 FDEA Cc1nc(Cn2nnc(NC(=O)c3[nH]c4ccccc4c3C#N)c2C)no1 1467963653 WOHDWQGRVMTKKT-UHFFFAOYSA-N 362.353 1.932 30 50 FDEA CC(C)NC(=O)[C@@H]1C[C@H](N)CN1Cc1cccn1-c1ccc(C#N)cc1 67872474 OXAKPLHFPCULBE-LPHOPBHVSA-N 351.454 1.775 30 50 FDEA C=CCc1cc(CN2CCC3(CC2)NCCNC3=O)cc(OCC)c1OC 71314959 PORGOECBAUJLFU-UHFFFAOYSA-N 373.497 1.876 30 50 FDEA CN(C)C(=O)CN1C[C@@H]2CC[C@H](C1)CN2Cc1ccc(C#CCO)cc1 247949543 BQTMYPQGRVJQAH-UXHICEINSA-N 355.482 1.015 30 50 FDEA C#CCCC1(CCC(=O)NC2CCN(c3ncnc4[nH]cnc34)CC2)N=N1 2325886120 SMXFZAHYTXUIGY-UHFFFAOYSA-N 366.429 1.794 30 50 FDEA C=C(C)CNC(=O)C[C@@H]1COc2ccc(C(=O)NCCOC)cc2N1C 71479560 JFZSXXKSYFFKFE-OAHLLOKOSA-N 361.442 1.342 30 50 FDEA CNC(=O)C[C@H]1C(=O)NCCN1Cc1ccc(-c2ccccc2C#N)o1 71746680 JMZIEPBWPQMYJC-INIZCTEOSA-N 352.394 1.255 30 50 FDEA CN1CC[C@]2(CCC1=O)CN(C(=O)Nc1cccc(C#N)c1)CCN2C 91966068 HCKFGHAKQZSTOL-LJQANCHMSA-N 355.442 1.719 30 50 FDEA C=CCN1CC2(CCC1=O)CCN(S(=O)(=O)c1cn(C)nc1C)CC2 91725013 ZOVMPDKNRRWSTL-UHFFFAOYSA-N 366.487 1.308 30 50 FDEA C#Cc1ccc([C@@H]2N[C@](CC)(C(=O)OC)[C@@H]3C(=O)N(CC)C(=O)[C@H]23)cc1 210256661 IWWJPJYDCCSWES-ULMVMLMRSA-N 354.406 1.255 30 50 FDEA CCN1CCC[C@@H](CN(C)/C(O)=N/CCn2ccnc2)[C@@H]1c1cnn(C)c1 328616473 BSXXZSFWCJAJET-FUHWJXTLSA-N 373.505 1.936 30 50 FDEA C=CCN1C(=O)/C(=C/NC[C@@]2(C)C[C@H](O)CC(C)(C)C2)C(=O)NC1=S 100332762 GNMAUULCZHCYGS-IVOZOPQISA-N 365.499 1.467 30 50 FDEA O/C(=N/CCn1ccnc1)N1CCO[C@@H](c2ccnc(N3CCCC3)n2)C1 328625744 KYMASXFQXPICSC-MRXNPFEDSA-N 371.445 1.261 30 50 FDEA C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C/C=C1\C(=O)OC[C@H]1O 34169003 BOJKULTULYSRAS-QPSYGYIJSA-N 350.455 1.963 30 50 FDEA biogenic,investigational COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(=O)C[C@@H]2c1ccc([N+](=O)[O-])cc1 17073905 LPGCGFMXLPANNV-UAKXVISKSA-N 358.350 1.851 30 50 FDEA Cc1nc(C(=O)N(C)C)nc(N2CC[C@@H](Nc3ccc(C#N)nc3)C2)c1C 1875398067 ZMFVXBAPDIFLDD-MRXNPFEDSA-N 365.441 1.753 30 50 FDEA N#C[C@H]1CN(C(=O)NCc2cccc(C(=O)NC[C@H]3CCCO3)c2)CCO1 332801608 YLLKOQQUZJOLCS-SJORKVTESA-N 372.425 1.029 30 50 FDEA CN1CCN(C(=O)CC[C@@H]2CCCN(C(=O)c3cc(C#N)cn3C)C2)CC1 95518596 UQZQYDLMMDTILJ-INIZCTEOSA-N 371.485 1.303 30 50 FDEA COc1ccc([C@@H]2[C@]3(C#N)C(N)=NC(OC)(OC)[C@]23C#N)c(OC)c1OC 55220722 SHZCIZDFORDIAJ-DJIMGWMZSA-N 372.381 1.147 30 50 FDEA N#Cc1cncc(N2CC3(CCC[C@@H](CNC(=O)[C@H]4CC45CC5)O3)C2)n1 1875408593 ZSGAISYOWFEAOD-LSDHHAIUSA-N 353.426 1.392 30 50 FDEA C=CCOc1ccccc1CN1CC(=O)N(Cc2cccnc2)C[C@H](O)C1 14538248 PYLCNPOBIWNIKD-LJQANCHMSA-N 367.449 1.852 30 50 FDEA CN(C)c1ncc2c(n1)[C@@]1(CCCN(C(=O)c3cc(C#N)c[nH]3)C1)CC2 2356158413 JIJAAIDEYDEVPS-IBGZPJMESA-N 350.426 1.863 30 50 FDEA C=CCS(=O)(=O)N1CCC[C@]2(CCC(=O)N(Cc3ccncc3)C2)C1 77427086 HSQCXYHGYSHULT-GOSISDBHSA-N 363.483 1.802 30 50 FDEA CN1CC[C@H](/N=C(/O)N2CCC[C@H](Nc3ccc(N(C)C)nc3)CC2)C1=O 328654696 XRCRYYRRGURFTK-HOCLYGCPSA-N 374.489 1.559 30 50 FDEA Cc1nn2cc(CNC(=O)N3CCCn4nc(C#N)cc4C3)nc2s1 426504610 PQFZMVZLRHFFDD-UHFFFAOYSA-N 356.415 1.283 30 50 FDEA CCn1cc(CN2CCn3nc(CNc4cnccn4)cc3C2)cc1C#N 426490049 JLCZQTJMFVRRHN-UHFFFAOYSA-N 362.441 1.994 30 50 FDEA C#CCOCCOCCOCCOCCOCCC(=O)OC(C)(C)C 79016687 YPLMNICQRHSVNT-UHFFFAOYSA-N 360.447 1.434 30 50 FDEA in-vitro CN1C[C@H]2COC[C@@H]1CN(S(=O)(=O)c1ccc(C#N)cc1Cl)C2 1704333178 XJJCWRKYBMFKGI-OLZOCXBDSA-N 355.847 1.163 30 50 FDEA Cn1nccc1CCC(=O)N[C@@H]1CCOC[C@H]1Oc1ccc(C#N)cc1 219150021 PBWGPUVVGWWCCY-QZTJIDSGSA-N 354.410 1.577 30 50 FDEA C=CCOc1ccccc1C(=O)N1CC[C@@H]2[C@@H](CCC(=O)N2CCN)C1 72468719 SCQPAOQKAAKRPL-DOTOQJQBSA-N 357.454 1.663 30 50 FDEA C[C@@H]1CN(c2nccnc2C#N)CCN1CC(=O)NCCC1CCCCC1 155508812 VVLCIAKEQYNFQH-MRXNPFEDSA-N 370.501 1.945 30 50 FDEA N#Cc1ccccc1C(=O)N1CCc2c(nc(-c3ccncc3)[nH]c2=O)C1 71760478 RWUWGRDPGMYJIH-UHFFFAOYSA-N 357.373 1.902 30 50 FDEA COc1ccc(C(=O)NC2CCN(c3ncccc3C#N)CC2)c(OC)n1 219975044 BDAPJQFCTIMSJF-UHFFFAOYSA-N 367.409 1.764 30 50 FDEA Cc1nnsc1C(=O)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1 190459206 ZYGWWGCRWLPWNF-UHFFFAOYSA-N 370.394 1.929 30 50 FDEA C=CC[C@H]1CC=C[C@H](C)N1C(=O)CCCn1nnnc1CN1CCOCC1 215757262 GGYDHNWKNHSXCZ-IRXDYDNUSA-N 374.489 1.407 30 50 FDEA Cc1ccc(S(=O)(=O)N/N=C/c2ccc3c(c2)n(C)c(=O)n3C)cc1 1175902 ISFYUOQLELUTES-WOJGMQOQSA-N 358.423 1.498 30 50 FDEA N#Cc1ccc(N2CCN(C(=O)[C@@H]3CCc4nncn4C3)CC2)c(Cl)c1 329036797 YYTRLZDMWPZRTE-CQSZACIVSA-N 370.844 1.714 30 50 FDEA CCc1nc2c(c(NCCOC)n1)CCN(c1ccc(C#N)cn1)CC2 72426111 QAFLPXHRKHDQAY-UHFFFAOYSA-N 352.442 1.969 30 50 FDEA CN(Cc1nccc(N)n1)[C@H]1CCCN(/C(O)=N/Cc2ccoc2)CC1 328631512 KNJFBMQYGJSYKC-HNNXBMFYSA-N 358.446 2.052 30 50 FDEA C=CCn1c(-c2cccs2)cn2cc(C(=O)N[C@H](CC)CO)nc2c1=O 72409121 JYGDWADXZOGZTQ-GFCCVEGCSA-N 372.450 1.911 30 50 FDEA C=CCN1CC[C@@]2(CCC1=O)CN(Cc1cc(C(C)=O)cn1C)CCN2C 91706797 BSMVOJZDOVXKNQ-NRFANRHFSA-N 372.513 1.912 30 50 FDEA Cn1nc(CO)c2c1CCN(CCCC(=O)Nc1ccc(C#N)cc1)C2 244794537 QOPHKXAAEOKNDJ-UHFFFAOYSA-N 353.426 1.561 30 50 FDEA N#Cc1cccnc1N1CCN(C(=O)[C@@H]2CCCN2C(=O)C2CC2)CC1 299770393 SVLPQNYKSFEQNT-INIZCTEOSA-N 353.426 1.003 30 50 FDEA C=CCN1C[C@H](C(=O)N2CCN(C3C4CC5CC(C4)CC3C5)CC2)CC1=O 820474893 XANNMVKJKZESFD-PRYZXDJCSA-N 371.525 1.990 30 50 FDEA C=CCOc1ccccc1C(=O)N1CC[C@H]2[C@H](CCC(=O)N2CCN)C1 216945102 SCQPAOQKAAKRPL-WBVHZDCISA-N 357.454 1.663 30 50 FDEA C#CCCC1(CCNC(=O)[C@H](N)CCc2c[nH]nc2C(F)(F)F)N=N1 2325900781 IZZJMDVCDUDFJL-LLVKDONJSA-N 356.352 1.770 30 50 FDEA C=CCn1c(SCC(N)=O)nnc1[C@@H](C)NC(=O)c1ccccc1F 8783829 BJMQQXGMFCPYAW-SNVBAGLBSA-N 363.418 1.672 30 50 FDEA CN1CCC2(CC1)CN(C(=O)c1cccc(C#CC(C)(C)O)c1)CCN2C 71315291 NUXDDLWCHIGZIS-UHFFFAOYSA-N 369.509 1.661 30 50 FDEA COCCOCCOCCOCCOS(=O)(=O)c1ccc(C)cc1 39224165 CRLOMMYKVYXMLY-UHFFFAOYSA-N 362.444 1.397 30 50 FDEA Cc1c(C#N)c2ccccc2n1CC(=O)N1C[C@@H]2CC[C@H](C1)N(C)C2=O 72468515 GMXPAUHXUZDESO-LSDHHAIUSA-N 350.422 1.901 30 50 FDEA COCCn1c(CO)nnc1[C@H]1C[C@H](Nc2cc(C)c(C#N)c(C)n2)C1 219013845 NWTBNIBBOUQVCJ-OKILXGFUSA-N 356.430 1.658 30 50 FDEA N#Cc1ncc(C(F)(F)F)cc1N1CCC(N2CCCS2(=O)=O)CC1 334127186 QHKGOWCNJQIYGP-UHFFFAOYSA-N 374.388 1.976 30 50 FDEA N#Cc1ccc(N2C[C@H](C(=O)NCC34CCN(CC3)C4)CC2=O)cc1Cl 2325802040 CYLXFRMTSPKHGZ-CQSZACIVSA-N 372.856 1.777 30 50 FDEA COc1cccc([C@@H]2C3=C(CCCC3=O)Nc3c2c(=O)n(C)c(=O)n3C)c1 4855920 JWIWUCVOYQIWDT-OAHLLOKOSA-N 367.405 1.657 30 50 FDEA CCNC(=O)[C@@H]1C[C@H](N)CN1C(=O)CC1=C(c2cccs2)CCC1=O 67435244 VWACHSBLGTUOEU-FZMZJTMJSA-N 361.467 1.319 30 50 FDEA Cn1cc([C@H]2CN(S(=O)(=O)c3cc(Cl)ccc3C#N)CCO2)cn1 328608892 BOPPXDNXEUKSPH-CQSZACIVSA-N 366.830 1.707 30 50 FDEA CC/N=C(/O)N1CCC(N(CCOc2ccccc2F)CC(=O)O)CC1 328608305 YQGJMQYMNSLSPM-UHFFFAOYSA-N 367.421 1.989 30 50 FDEA O=C([C@@H]1CC=CC[C@@H]1/C(O)=N/Cc1nnc(C2CC2)o1)N1CCOCC1 329388024 REJQKBXCXPKZKD-UONOGXRCSA-N 360.414 1.845 30 50 FDEA CCn1cc([C@H]2CN(S(=O)(=O)Cc3cccc(C#N)c3)CCO2)cn1 189220200 TWDQHHXMJQYILI-QGZVFWFLSA-N 360.439 1.678 30 50 FDEA CCOC(=O)Cn1c(=N)n(/N=C/c2ccc([N+](=O)[O-])o2)c2ccccc21 4397661 WSJJQJGMMMUUQL-MLGOSFMOSA-N 357.326 1.869 30 50 FDEA C=CCCC(=O)NC[C@H]1[C@H]2CN(CCn3nccc3C)C[C@]23CC[C@H]1O3 1857721027 VZTSDUINDXXMHG-JRBPQWBISA-N 358.486 1.753 30 50 FDEA C=CCS(=O)(=O)N1CCC[C@H](c2nn(C)c(=O)n2-c2ccccc2)C1 67515445 BAFJXHMRHGLDPU-AWEZNQCLSA-N 362.455 1.266 30 50 FDEA CC(C)c1nnc([C@H]2CN(S(=O)(=O)c3cccc(C#N)c3)CCO2)o1 328619915 GKNDTOXJLLIBRV-CQSZACIVSA-N 362.411 1.827 30 50 FDEA CC[C@@H](C(=O)N=c1ccn(-c2ncccc2Cl)[nH]1)n1cnc(C#N)n1 1875318357 HCSIKYKGPZXLLP-NSHDSACASA-N 356.777 1.396 30 50 FDEA N#CCc1ccccc1CC(=O)N[C@H]1CCOC[C@H]1Nc1ccncn1 952888536 LAIOSJKMMBEHOZ-DLBZAZTESA-N 351.410 1.471 30 50 FDEA Cc1nc[nH]c1CN1C[C@@H]2CC[C@H](C1)CN2C(=O)c1ccc(C#N)nc1 1073346661 VMMSLJSJRSJKSR-PBHICJAKSA-N 350.426 1.721 30 50 FDEA N#Cc1ccc(S(=O)(=O)N2CC[C@@](O)(c3nc(C4CC4)no3)C2)cc1 275349658 TVXFOOOUTHDPMX-INIZCTEOSA-N 360.395 1.101 30 50 FDEA C[C@@H](C#N)CN(C)C(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccn1 434536411 GJQKYVHFDZSDQU-LBPRGKRZSA-N 351.432 1.489 30 50 FDEA CN1CCC[C@@]2(CCCN2S(=O)(=O)c2ccc(C#N)cc2Cl)C1=O 2356152678 VNVSQKFEWJFWEV-MRXNPFEDSA-N 367.858 1.987 30 50 FDEA N#Cc1cnc(N2CCN(Cc3ccc(-n4ccnc4)cc3)CC2)nc1N 65395184 AOFHJDPBWYPUQF-UHFFFAOYSA-N 360.425 1.438 30 50 FDEA N#Cc1ncn(CC(=O)N2CCOC[C@H]2c2nc3ccccc3s2)n1 328649540 IRRILUMQSHDMIZ-LBPRGKRZSA-N 354.395 1.360 30 50 FDEA CCCCS(=O)(=O)N1CCC[C@H]1C(=O)Nc1snc(C)c1C#N 298229498 AYEDSZBUPGZZKD-LBPRGKRZSA-N 356.473 1.856 30 50 FDEA C=CCN1CC[C@H](CNC(=O)N2CCN(c3cccc(OC)c3)C(=O)C2)C1 584887069 ZJIFIQRLNVENRN-MRXNPFEDSA-N 372.469 1.561 30 50 FDEA Cc1nccc(N[C@@H]2COCC[C@@H]2NC(=O)c2ccc(F)c(C#N)c2)n1 952888651 UXFQSKGBMRPKGM-JKSUJKDBSA-N 355.373 1.795 30 50 FDEA C=C(C)Cn1c(SCC(=O)c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C 633019 ZLELRHDSORGKQQ-UHFFFAOYSA-N 370.434 1.974 30 50 FDEA C=CCOc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1Br 2935628 PEAANORLNVYNPM-UHFFFAOYSA-N 367.224 1.928 30 50 FDEA Cn1ccnc(N2CCC[C@H](N/C(O)=N/C[C@@H]3CCCS3)C2)c1=O 328626133 DVMHYTQNJDHTPR-STQMWFEESA-N 351.476 1.148 30 50 FDEA Cn1cc([C@@H]2CN(S(=O)(=O)c3ccc(F)cc3C#N)CCO2)cn1 152215860 DEIWLXSNJAUEFN-AWEZNQCLSA-N 350.375 1.193 30 50 FDEA CC(=O)[C@@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]12C 254514375 VNLQNGYIXVTQRR-ULVCVUGASA-N 362.466 1.780 30 50 FDEA CCn1cc([C@H]2CN(S(=O)(=O)c3cc(C#N)ccc3C)CCO2)cn1 189220315 XPRGZJPNKNYFJY-MRXNPFEDSA-N 360.439 1.845 30 50 FDEA CC[C@@H]1CN(S(=O)(=O)Cc2cccc(C#N)c2)CCN1C[C@@H](C)O 122759326 WXGJCUBGQLMMJL-RHSMWYFYSA-N 351.472 1.165 30 50 FDEA CO[C@H]1COC[C@@H]1NS(=O)(=O)c1sc2ccc(C#N)cc2c1C 824506630 NEXJJWUGPAMKGC-STQMWFEESA-N 352.437 1.774 30 50 FDEA C#CCCC1(CCC(=O)N[C@@H]2CCN(c3ccc4nncn4n3)C2)N=N1 1875369087 YZDMPTYAXPPQAE-CYBMUJFWSA-N 352.402 1.175 30 50 FDEA CCOc1cc([C@H]2C(C(C)=O)=C(C(=O)OC)N=C3N=NNN32)ccc1O 2503042 TVXIEVAUOJMLTH-AWEZNQCLSA-N 359.342 1.405 30 50 FDEA COC(=O)c1cc(NC(=O)C(O)=Nc2cc(C)nn2CCO)cc(C)c1C 328596611 ICXVAGWQHIXJFY-UHFFFAOYSA-N 374.397 1.814 30 50 FDEA CCCc1nc(N2CCN(c3ncccc3C#N)CC2)c2cnn(C)c2n1 72148638 DZZSYGBECHAXDH-UHFFFAOYSA-N 362.441 1.909 30 50 FDEA COc1ncc(-c2c(C#N)c(N)nc3c2CN(C(=O)C2CC2)CC3)cn1 72166973 XGGLWAUGMHJGKO-UHFFFAOYSA-N 350.382 1.296 30 50 FDEA C=CCC(=O)N1CC[C@@H](N2CCN(CCc3ccccc3)CC2)[C@H](O)C1 20351729 MDLJAIZNCPFLGI-WOJBJXKFSA-N 357.498 1.385 30 50 FDEA C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO 3875357 XOFYZVNMUHMLCC-ZPOLXVRWSA-N 358.434 1.766 30 50 FDEA biogenic,fda N#C[C@@H]1[C@H](c2ccccc2F)[C@@H](C(N)=O)C(=O)N[C@@]1(O)c1ccccc1 101948824 CYFKGDSREWZIMA-FVQSIRDASA-N 353.353 1.126 30 50 FDEA C[C@@H]1CN(c2nccnc2C#N)CCN1C(=O)c1ccc2c(c1)ncn2C 154198648 FPGRBJGVDYFXLI-CYBMUJFWSA-N 361.409 1.586 30 50 FDEA N#Cc1cccc(N2CCN(C(=O)c3ccccc3-n3cncn3)CC2=O)c1 82137278 WJPQKBMPDQALAC-UHFFFAOYSA-N 372.388 1.628 30 50 FDEA C=CCN1CC[C@@]2(CCC1=O)CN(C(=O)c1c[nH]nc1CC)CCN2C 91391014 ODDPQDNJBZEVIG-IBGZPJMESA-N 359.474 1.297 30 50 FDEA Cc1cc(C)c(C#N)c(N2CCC3(CC2)[C@@H](OCCN(C)C)C[C@H]3O)n1 91452230 YNYLRQSFLBGQQX-MSOLQXFVSA-N 358.486 1.868 30 50 FDEA C[C@@]12CCC(=O)C=C1CC[C@H]1[C@H]2C(=O)C[C@@]2(C)[C@@H]1CC[C@@]2(O)C(=O)CO 253497629 MFYSYFVPBJMHGN-GGMGRWIBSA-N 360.450 1.990 30 50 FDEA CNC(=O)[C@@H]1CCN(C(=O)N2CC=C(B3OC(C)(C)C(C)(C)O3)CC2)C1 1875366719 BRVPKAUAMAKOJC-CYBMUJFWSA-N 363.267 1.438 30 50 FDEA C=C1C(=O)[C@@]23C[C@H]1C[C@H](O)[C@@H]2[C@]12CO[C@H](O)[C@@H]1C(C)(C)CC[C@H]2OC3=O 257617436 WZYJEEIAFBHYJS-LMISYSDZSA-N 362.422 1.195 30 50 FDEA biogenic CC1=C[C@@H]2[C@H](CC=C(CO)[C@H](O)[C@@H]3[C@H](O)[C@@H](C)C[C@]3(O)C1=O)C2(C)C 1525706062 XKXYJTIBKZGIPR-VNWJIOBFSA-N 350.455 1.205 30 50 FDEA biogenic CN(CCN(C)/N=C/c1ccc(O)cc1O)/N=C/c1ccc(O)cc1O 2275580 ZVUYALHOIKNROG-AYKLPDECSA-N 358.398 1.741 30 50 FDEA CCOC(=O)CN(C)c1ncc(-c2cc(C3CC3)nc(N)c2C#N)cn1 67854983 YUZJCRFXNUNHEZ-UHFFFAOYSA-N 352.398 1.869 30 50 FDEA C=C(C)CN1N=C(C)[C@@H](C)n2c1nc1c2c(=O)n(C/C=C/C)c(=O)n1C 10337137 YEZQVAAEGZNRFK-SBDDDAINSA-N 356.430 1.806 30 50 FDEA COCCN1C[C@@]2(CCCN(c3ccnc(OC)c3C#N)C2)CCC1=O 77385838 QXJLWROKZVRFGC-IBGZPJMESA-N 358.442 1.817 30 50 FDEA C=CCN(C(=O)c1cc(CC(C)C)nc(N)n1)[C@@H]1CCS(=O)(=O)C1 1506429632 VZMVLYPTSIHTSU-CYBMUJFWSA-N 352.460 1.073 30 50 FDEA N#Cc1nccnc1N1CCCN(C(=O)c2cnc3c(c2)CCCC3)CC1 1772813121 WQZWQTPZTHAMJN-UHFFFAOYSA-N 362.437 1.975 30 50 FDEA CN(Cc1cc(O)nc(N)n1)[C@@H]1CCN(/C(O)=N/CC2(C3CC3)CCC2)C1 328621442 ALZZLXPDWXQLKB-OAHLLOKOSA-N 374.489 1.765 30 50 FDEA C=C(C)CN1N=C(C(C)(C)C)Cn2c1nc1c2c(=O)n(CC)c(=O)n1C 10329543 SLSPPGZHURAVNB-UHFFFAOYSA-N 358.446 1.715 30 50 FDEA N#Cc1cccc(CN2CCOC[C@H]2CC(=O)NCCc2cnccn2)c1 72423326 ZRJPHTUXGYHWAK-LJQANCHMSA-N 365.437 1.298 30 50 FDEA C[C@H]1CN(C2CCOCC2)CCN1CC(=O)NCc1cccc(C#N)c1 365821906 RPPUPDLGWSLTBY-INIZCTEOSA-N 356.470 1.360 30 50 FDEA O=C1[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1cc([N+](=O)[O-])c(O)cc1O 229925726 JWEYZPHISMAFPP-CLHGNHPCSA-N 357.322 1.537 30 50 FDEA CC(C)=CCN1C(=O)[C@H]2CC[C@@H]1CN(C(=O)c1cc(C#N)c(O)nc1C)C2 91270214 SDCFBVWBDKWPMF-GOEBONIOSA-N 368.437 1.997 30 50 FDEA CC(C)c1ccc(C#N)c(NCc2cc3n(n2)CCN(S(C)(=O)=O)C3)n1 299789119 WDICZPMKTTXXEH-UHFFFAOYSA-N 374.470 1.660 30 50 FDEA Cn1nc(C[C@H]2CCCC[C@H]2NC(=O)c2cccc(C#N)c2)n(C)c1=O 888098337 GAJOTTBVZVIFBV-GDBMZVCRSA-N 353.426 1.522 30 50 FDEA COCCN(C)S(=O)(=O)[C@@H]1CCCN(Cc2ccccc2C#N)C1 190367369 OUBOAHOPSVUCLU-QGZVFWFLSA-N 351.472 1.431 30 50 FDEA CCc1cccc(N2C[C@H](C(=O)N3CCN(C(=O)CC#N)CC3)CC2=O)c1 241644737 PTAFBSMQTFHQMC-MRXNPFEDSA-N 368.437 1.186 30 50 FDEA Cc1ccc(N2CCC[C@@H](NC(=O)COc3ccccc3C#N)C2)nn1 377744320 MZWDOZUDELHELU-MRXNPFEDSA-N 351.410 1.821 30 50 FDEA N#Cc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1 7966913 NHOJEIXVCOWKFL-UHFFFAOYSA-N 371.418 1.831 30 50 FDEA Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N1CC[S@](=O)C[C@@H](C)C1 333399212 FEAIUWPOVJMMPD-QDXKXIGTSA-N 373.482 1.377 30 50 FDEA Cc1[nH]c(=O)c(C#N)cc1C(=O)N[C@@H](Cc1ccccn1)[C@H]1C[C@H](O)C1 222679999 GVCCIMMAWMVVMG-MJEQTWJJSA-N 352.394 1.062 30 50 FDEA C#C[C@]1(O)[C@H](COC(=O)c2ccc(Cl)cc2)O[C@H]2OC(C)(C)O[C@@H]21 253470858 HDJGOJJSEKOAAY-HPZZRFSDSA-N 352.770 1.738 30 50 FDEA C#CCCC1(CCC(=O)Nc2cnn(CC(=O)N3CCOCC3)c2)N=N1 952883242 YEHCDNLWSFYOAC-UHFFFAOYSA-N 358.402 1.036 30 50 FDEA N#Cc1nccc(N2CCC(c3nccc(N4CCOCC4)n3)CC2)n1 952895249 SMWUCHAPEASNLF-UHFFFAOYSA-N 351.414 1.359 30 50 FDEA COC1(C(=O)N(C)C[C@@H]2CCCO2)CCN(C(=O)c2cc(C#N)c[nH]2)CC1 1857671783 PWXSIKZKBXHCHR-HNNXBMFYSA-N 374.441 1.145 30 50 FDEA CO[C@@H]1C[C@@H](c2nncn2C)N(C(=O)NCc2ccc(C#N)c(F)c2)C1 424523458 XFLPKXNXLNFFDD-HIFRSBDPSA-N 358.377 1.497 30 50 FDEA Cc1cc(C(=O)N[C@H]2CCN(c3nc(C(C)C)ccc3C#N)C[C@@H]2O)no1 1565513481 BQTMVOWYJFWASL-RDJZCZTQSA-N 369.425 1.743 30 50 FDEA C=CCNCc1ccc(OC[C@H](O)CN2CCN(CC)CC2)c(OC)c1 19732231 YXKXADIESZQUMS-GOSISDBHSA-N 363.502 1.348 30 50 FDEA COC(=O)c1ccc(CSc2nc(=O)n3ncc(C#N)c3[nH]2)c(F)c1 2325863826 YBMJCEYWSTWURD-UHFFFAOYSA-N 359.342 1.507 30 50 FDEA CCO[C@@H]1C[C@H](/N=C(/O)N2CCOC3(CCOCC3)C2)[C@@]12CCCO2 329517339 NCMBUWIERSYZBZ-DAYGRLMNSA-N 354.447 1.508 30 50 FDEA Cc1nc(O)c(C#N)cc1C(=O)N1CC[C@@]2(CCCN(C(C)C)C2=O)C1 91626309 LRMFUMUKTPDDOS-IBGZPJMESA-N 356.426 1.830 30 50 FDEA CCc1nccn1CCC(=O)N1CCCN(Cc2c[nH]c(C#N)c2)CC1 1800414552 SYDSEXIEGYWBCT-UHFFFAOYSA-N 354.458 1.770 30 50 FDEA C#CCCC1(CCNC(=O)c2cccn(CCCn3ccnc3)c2=O)N=N1 2325900936 OKFCVQSTDRMWQR-UHFFFAOYSA-N 366.425 1.831 30 50 FDEA N#Cc1ccc(C[C@@H](C#N)C(=O)Nc2cccc(NS(N)(=O)=O)c2)cc1 471692010 FTRJSXUZQZVJAU-AWEZNQCLSA-N 369.406 1.495 30 50 FDEA COc1ccc(CN2CC[C@@H](NC(=O)c3ccc(C#N)nc3)C2=O)cc1 374221209 VOXSOIVYPRGPIK-QGZVFWFLSA-N 350.378 1.493 30 50 FDEA CN(C)CCn1ccnc1[C@H]1CCCN(C(=O)c2ccc(C#N)nc2)C1 95510890 GGGVXRLMDJHIDM-INIZCTEOSA-N 352.442 1.731 30 50 FDEA C=CC(=O)N1CCC[C@@H](C(=O)N2CC[C@@H](Nc3cccc(C#N)c3)C2)C1 1875370753 BYAKVQCPXZJNQP-SJLPKXTDSA-N 352.438 1.996 30 50 FDEA C=CCN1C[C@@H]2CN(C(=O)CCc3cccc(OC)c3)C[C@]2(C(=O)O)C1 91494091 VLALCGPXDLRBFV-OXQOHEQNSA-N 358.438 1.659 30 50 FDEA N#Cc1ccccc1C(=O)N1CCC[C@H](n2ncc(N3CCC3)cc2=O)C1 328603127 DWWFMUFOHJMTCY-INIZCTEOSA-N 363.421 1.802 30 50 FDEA COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CCC2)[C@@H]1c1cccc(O)c1 10339272 UHVJBADZXASFDW-HNNXBMFYSA-N 368.389 1.355 30 50 FDEA N#C[C@]12C(N)=NC3(OCCO3)[C@@]1(C#N)[C@H]2c1ccc(Br)cc1 15319191 JQMUECXOAWSZJB-UBHSHLNASA-N 359.183 1.638 30 50 FDEA C=CCN1CC2(CCC1=O)CCN(CC[C@@H]1CCS(=O)(=O)C1)CC2 91817911 FXZMINQRNNVIOV-MRXNPFEDSA-N 354.516 1.702 30 50 FDEA CCn1ncnc1CN1CCC2(CC1)CN(c1cccc(C#N)n1)CCO2 826791881 CLXFITBDVKHCTQ-UHFFFAOYSA-N 367.457 1.436 30 50 FDEA N#Cc1cnccc1N1CC(N2C[C@@H](c3nc(C4CC4)no3)CC2=O)C1 864308532 WPOCJYPUWMWIEW-LBPRGKRZSA-N 350.382 1.418 30 50 FDEA C=CCN1C[C@@H](C(=O)NC2CCN(C3CCSCC3)CC2)CC1=O 952869506 MSHVAVLJKMLJKP-AWEZNQCLSA-N 351.516 1.497 30 50 FDEA COc1ccc(/C(N)=N/OC(=O)COc2ccccc2OC)cc1OC 4845560 AJDSUGPZBDVKMS-UHFFFAOYSA-N 360.366 1.955 30 50 FDEA Cn1cc([C@@H]2CN(S(=O)(=O)c3cc(Cl)ccc3C#N)CCO2)cn1 328608889 BOPPXDNXEUKSPH-AWEZNQCLSA-N 366.830 1.707 30 50 FDEA CC(C)N1CCO[C@H](CC(=O)N2CCN(c3ccc(C#N)cn3)CC2)C1 97635073 HNMYOZPETFDDMN-QGZVFWFLSA-N 357.458 1.101 30 50 FDEA N#Cc1ccc(C[C@H]2NC(=O)[C@@H](Cc3ccccc3Cl)NC2=O)cc1 2325868376 XWTDFYQPULYKCF-IAGOWNOFSA-N 353.809 1.980 30 50 FDEA C#CCCC1(CCC(=O)N[C@@H](C)C(=O)N2CCC[C@H](C(=O)OC)C2)N=N1 2325894750 MLVCKCNEYXIZKV-KBPBESRZSA-N 362.430 1.258 30 50 FDEA N#Cc1ccc(S(=O)(=O)NC(=O)Cc2cncnc2)cc1C(F)(F)F 253426400 ZSXHWICXRFWMEP-UHFFFAOYSA-N 370.312 1.415 30 50 FDEA C=CCNC(=O)c1ccc(OC2CCN(S(=O)(=O)N(C)C)CC2)cc1 11769581 ARMVUTHUOSWGOP-UHFFFAOYSA-N 367.471 1.252 30 50 FDEA N#Cc1ccc(S(=O)(=O)N2CCNC[C@@H]2c2cccnc2)c(Cl)c1 253415950 FHGZIUBQDNBHPR-OAHLLOKOSA-N 362.842 1.942 30 50 FDEA COc1ccc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1[N+](=O)[O-] 245226657 HGPVHPLBJKBCKV-JKRQANGGSA-N 367.361 1.990 30 50 FDEA Cc1nc(N)sc1CC(=O)NC1CCN(c2ncccc2C#N)CC1 534642956 ZCSIHWQODOAFMB-UHFFFAOYSA-N 356.455 1.628 30 50 FDEA N#Cc1ccccc1N1CCC(NC(=O)c2cn([C@@H]3CCNC3)nn2)CC1 877175165 HPLMEEAIFLUYHT-MRXNPFEDSA-N 365.441 1.083 30 50 FDEA Cc1cc(Br)ccc1NCC(=O)N1CC[C@](C#N)(C(N)=O)C1 1875296403 UYXJESQIOKOGNA-OAHLLOKOSA-N 365.231 1.397 30 50 FDEA Cc1cc(C)c(C#N)c(N[C@H]2CCN(C(=O)c3ccccn3)C[C@@H]2O)n1 1565529470 HRIZQLIGIRTFBB-RDJZCZTQSA-N 351.410 1.653 30 50 FDEA Cc1nnc([C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3C#N)CCO2)o1 328614604 WGZUPAKQDSOHMK-GFCCVEGCSA-N 368.802 1.665 30 50 FDEA O=C(C1CC1)N1CCC[C@@H](/C(O)=N/CCC2CCS(=O)(=O)CC2)C1 328997190 KCHQBJHGPPHGTP-OAHLLOKOSA-N 356.488 1.806 30 50 FDEA Cc1c(C#N)c2ccccc2n1CC(=O)N[C@H]1[C@H]2CCO[C@H]2[C@@H]1N(C)C 219692630 FYCTUDRCERZQFS-ZVEHZALQSA-N 352.438 1.655 30 50 FDEA C[C@@H]1COC[C@@](CO)(CNc2cnc(C#N)cn2)N1Cc1ccccc1 1875392585 JLOAPYLAHSXLNH-BEFAXECRSA-N 353.426 1.412 30 50 FDEA Cc1cc(C)n(CCNC(=O)C2CCN(c3ccc(C#N)cn3)CC2)n1 1875296687 JALRBASCPNHJDH-UHFFFAOYSA-N 352.442 1.799 30 50 FDEA CC(C)(O)C#Cc1ccc(C(=O)N2CCNC(=O)[C@@H]2c2cccc(F)c2)o1 952967787 MPPQEVBUXIIMPB-KRWDZBQOSA-N 370.380 1.854 30 50 FDEA COc1cc(/C=N/NC(=N)N/N=C/c2ccc(O)c(OC)c2)ccc1O 3173811 JAMQKELFXTYPCD-LQGKIZFRSA-N 357.370 1.597 30 50 FDEA C#CCCC1(CCC(=O)N2CCOC[C@]3(COC[C@H]4CCCCN43)C2)N=N1 2325892979 YJYNYEQNIZURSS-MJGOQNOKSA-N 374.485 1.824 30 50 FDEA CCn1c([C@@H]2CCCN(c3cccc(C#N)n3)C2)nn(CCN(C)C)c1=O 67742313 NWXTYTVVLHMYDF-OAHLLOKOSA-N 369.473 1.277 30 50 FDEA O/C(=N/CCn1cccn1)N1CCO[C@H](c2ccnc(N3CCCC3)n2)C1 328631010 QLHZRTHHHZYLCL-INIZCTEOSA-N 371.445 1.261 30 50 FDEA O=C1C[C@H](/N=C(/O)c2cccnc2C2CC2)CN1CCN1CCOCC1 329569017 PRLOVFJGWZJLKR-HNNXBMFYSA-N 358.442 1.197 30 50 FDEA COCc1nc2n(n1)CCC[C@H]2NS(=O)(=O)c1ccc(F)c(C#N)c1 129429906 AELXYNNLBILNIK-CYBMUJFWSA-N 365.390 1.249 30 50 FDEA C=CCN1C(=O)[C@@H](C(=O)N2CCOCC2)[C@H]2C[C@@]1(C)Oc1ccccc12 100622031 DGPRBILWCFOGOL-XAUMDUMWSA-N 356.422 1.772 30 50 FDEA N#Cc1ccc2ncc(CN[C@@H]3CCCN(S(=O)(=O)C4CC4)C3)n2c1 367701380 GHRWESHVZMJBDZ-CQSZACIVSA-N 359.455 1.252 30 50 FDEA C=CCNCc1ccc(OC[C@@H](O)CN2CCC(O)CC2)c(OC)c1 14968421 DSYIABUOZLLSES-KRWDZBQOSA-N 350.459 1.167 30 50 FDEA CCn1cc([C@@H]2CS(=O)(=O)CCN2C(=O)c2ccc(C#N)cc2C)cn1 328637003 VWGDLJQJEWZBID-KRWDZBQOSA-N 372.450 1.695 30 50 FDEA CN1CCC(=O)Nc2cc(C(=O)N3CCN(C4CC4)[C@@H](C#N)C3)ccc21 369929314 TVOMXNRXSWLCFA-HNNXBMFYSA-N 353.426 1.277 30 50 FDEA CCN1CCOC[C@@H]1/C(O)=N/C[C@H](c1cccc(F)c1)N1CCOCC1 329086141 UNUUBDFRXWHOCD-QZTJIDSGSA-N 365.449 1.876 30 50 FDEA CC1CCC2(CC1)NC(N1CCN(c3ncccn3)CC1)=NC(=O)[C@@H]2C#N 12391461 DSGWAPWAXSGPAE-HVEKOLDVSA-N 367.457 1.173 30 50 FDEA C#CCCC1(CCNC(=O)CNC(=O)N2CCc3ccccc3C2)N=N1 2325886856 LXMVAQVKSXOFRV-UHFFFAOYSA-N 353.426 1.836 30 50 FDEA C#CCCC1(CCNC(=O)[C@@H](Cc2cccc(F)c2)n2nnnc2C)N=N1 2325891228 ZFEBIVJYWLJPSB-MRXNPFEDSA-N 369.404 1.986 30 50 FDEA N#Cc1cc(C(=O)N2CCO[C@H](c3ccnc(N4CCCC4)n3)C2)c[nH]1 328631211 QPSYPXOVLDPNPD-INIZCTEOSA-N 352.398 1.490 30 50 FDEA C=CCN1CCN(c2nc(C)nc3c2CCN(C(=O)N(C)C)CC3)CC1 72409783 ZSHULVPFWOWKFA-UHFFFAOYSA-N 358.490 1.175 30 50 FDEA N#Cc1cccnc1N1CCC2(CC1)c1nc[nH]c1CCN2C(=O)C1CC1 95498654 VDXTXWIJOGANRL-UHFFFAOYSA-N 362.437 1.967 30 50 FDEA Cn1c(N2CC[C@H](O)C2)nc2cc(C(=O)N3CCC(C#N)CC3)ccc21 95361611 NDVABDZZNRPHDG-HNNXBMFYSA-N 353.426 1.520 30 50 FDEA Cc1cc(-c2cccc(C(=O)N3CCN(CCO)CC3)c2)nc(C)c1C#N 584901096 JZTWUOBJHGDNGJ-UHFFFAOYSA-N 364.449 1.987 30 50 FDEA C#CCCC1(CCC(=O)N2CCN(c3ccc(C(N)=O)cn3)CC2)N=N1 952882295 TWGPPJJYSZFTNG-UHFFFAOYSA-N 354.414 1.185 30 50 FDEA C=CCC(=O)N1CC[C@H](N2CCN(CCc3ccccc3)CC2)[C@@H](O)C1 1614377283 MDLJAIZNCPFLGI-PMACEKPBSA-N 357.498 1.385 30 50 FDEA CC[C@@H]1CN(/C(O)=N/Cc2cccc(NS(C)(=O)=O)c2)C[C@H](C)O1 330703418 PRNQKOFCQCMHBN-SWLSCSKDSA-N 355.460 1.971 30 50 FDEA C=CCNc1nc(C)nc2c1CCN(C(=O)CCc1cc(O)no1)CC2 72481310 MZFMRZFFTPIZCW-UHFFFAOYSA-N 357.414 1.637 30 50 FDEA COc1ccc(/C=N/N=C(\S)N[C@@H]2CCS(=O)(=O)C2)cc1OC 17858520 ZLHNNFMCOMWKIB-OXFWXOROSA-N 357.457 1.100 30 50 FDEA C#CCN1C(=O)COc2cc(F)c(N3C(=O)C4=C(CCCC4)C3=O)cc21 900727 FOUWCSDKDDHKQP-UHFFFAOYSA-N 354.337 1.928 30 50 FDEA endogenous,in-man COc1ccc(-c2n[nH]c(/N=C(\O)N(C)CCc3noc(C)n3)n2)cc1 20454844 JWSHISQDMTUSHB-UHFFFAOYSA-N 357.374 1.892 30 50 FDEA C=CCN1C[C@H](C(=O)N2CCN(Cc3cc(C)cc(C)c3)C(=O)C2)CC1=O 223889746 MDTMHPDVHJIOAQ-GOSISDBHSA-N 369.465 1.509 30 50 FDEA C=CC(=O)N(CC)CC(=O)N[C@H]1CCCN(c2ccc(C#N)cc2F)C1 1875367217 SEFVIHIKZAJILX-HNNXBMFYSA-N 358.417 1.817 30 50 FDEA Cn1nccc1CCC(=O)N[C@H]1CCOC[C@@H]1Oc1ccc(C#N)cc1 1565509357 PBWGPUVVGWWCCY-ROUUACIJSA-N 354.410 1.577 30 50 FDEA CN1CC[C@H](N2CCC(NC(=O)c3cc(C#N)ccc3Cl)CC2)C1=O 425310107 OBBMUOQLZRKQLW-INIZCTEOSA-N 360.845 1.637 30 50 FDEA C#CCCC1(CCC(=O)Nc2ccc(N3CCN(C)C(=O)C3)cn2)N=N1 2325900117 LMHWAGDEMBJGMS-UHFFFAOYSA-N 354.414 1.654 30 50 FDEA CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[nH]c(=O)c1[C@@H]2c1ccc(O)cc1 6617177 AYYDPOCMDNXSJO-CYBMUJFWSA-N 353.378 1.969 30 50 FDEA biogenic O=c1c2ccccc2nnn1C/C(O)=N/[C@@H]1CCCN(CC(F)(F)F)C1 329177995 NAOBSCXSGSIFMH-LLVKDONJSA-N 369.347 1.775 30 50 FDEA C=CCN1CC2(CCC1=O)CCN(C(=O)[C@H](N)Cc1ccccc1)CC2 92062488 FJVBROHKYHYQES-GOSISDBHSA-N 355.482 1.974 30 50 FDEA CCCCS(=O)(=O)N1CCC[C@@H]1C(=O)Nc1snc(C)c1C#N 298229497 AYEDSZBUPGZZKD-GFCCVEGCSA-N 356.473 1.856 30 50 FDEA COc1cc(C#N)ccc1S(=O)(=O)NC(=O)c1ccnn1CC(C)C 842763084 CGIQKMHHFMQRSJ-UHFFFAOYSA-N 362.411 1.538 30 50 FDEA C#CCCC1(CCC(=O)N2CCN(C3CN(c4ccccn4)C3)CC2)N=N1 2325886372 SPMLFDOUOUPJCC-UHFFFAOYSA-N 366.469 1.770 30 50 FDEA N#Cc1ccc(NC(=O)C(=O)NCc2nnc3n2CCCCC3)c(F)c1 433524612 KMKYMJBGJTYJNU-UHFFFAOYSA-N 356.361 1.270 30 50 FDEA COc1ncc(C(=O)N[C@@H]2CCOC[C@H]2Oc2ccc(C#N)cc2)cn1 222230569 XPLNRONJBVNKMH-HZPDHXFCSA-N 354.366 1.323 30 50 FDEA CO[C@H]1C[C@@H](O)C12CCN(C(=O)c1cccc(C#CC(C)(C)O)c1)CC2 91756247 UIKRTQNJFLUEPC-MSOLQXFVSA-N 357.450 1.811 30 50 FDEA COc1nccc(-c2cccc(C(=O)N3CCC[C@H](C(N)=O)C3)c2)c1C#N 299764276 RFUBNDXLLKEOTN-HNNXBMFYSA-N 364.405 1.966 30 50 FDEA CCO[C@@H]1C[C@@](O)(CNS(=O)(=O)c2ccc(F)c(C#N)c2)C1(C)C 188484291 ZKUXZPCRYKOMOH-GDBMZVCRSA-N 356.419 1.542 30 50 FDEA O=C(C[n+]1cc(O)on1)N1CC[C@@]2(CCCN(CC3CCCCC3)C2)C1 19739623 LILSVHRXWTZFSP-LJQANCHMSA-O 363.482 1.563 30 50 FDEA Cc1cnn(C[C@H]2CN(S(=O)(=O)c3ccc(F)c(C#N)c3)CCO2)c1 112094072 DXKGFJXGRJMQBO-AWEZNQCLSA-N 364.402 1.292 30 50 FDEA O/C(=N/[C@H]1c2ccccc2C[C@H]1O)Nc1nc(CN2CCOCC2)cs1 328740285 IHWCVOKCPYUTAT-CVEARBPZSA-N 374.466 1.960 30 50 FDEA N#Cc1c(Cl)cccc1S(=O)(=O)N[C@@H]1C[C@@H](O)C12CCOCC2 888099207 UTFLXFWPLGMEKJ-ZIAGYGMSSA-N 356.831 1.420 30 50 FDEA C#CCCC1(CCNC(=O)[C@H](C)NC(=O)c2n[nH]c3ccccc23)N=N1 2325887359 KHARCWRMGKPVSE-LBPRGKRZSA-N 352.398 1.763 30 50 FDEA NC(N)=NS(=O)(=O)c1ccc(N/C=C2/CCc3ccccc3C2=O)cc1 6457467 ODYRQOZVVAPZOP-QBFSEMIESA-N 370.434 1.774 30 50 FDEA C=CCNC(=O)N1CCC(Cc2nnc(CO)n2-c2ccccc2)CC1 55385909 HUKFWDNAIFVGPB-UHFFFAOYSA-N 355.442 1.910 30 50 FDEA COCCN(C)CCN1C[C@@H](/N=C(/O)Cc2c[nH]c3ccccc23)CC1=O 328591877 DKWBOVMJOJSSNW-INIZCTEOSA-N 372.469 1.846 30 50 FDEA C[C@H](Oc1ccccc1C#N)C(=O)N1CCC[C@@H]([C@]2(C)NC(=O)NC2=O)C1 242304993 YTXANFUEAQPCSF-CFZJUORYSA-N 370.409 1.162 30 50 FDEA N#Cc1cc(-c2cccc(C(=O)N3CCS(=O)(=O)CC3)c2)ccc1N 1875356837 VBDMYVCIABHSBS-UHFFFAOYSA-N 355.419 1.678 30 50 FDEA C=CCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(-c2cc[nH]n2)o1 952871893 DGOAONXSWHWCMY-NSHDSACASA-N 371.440 1.034 30 50 FDEA C=CCN1C[C@@H](C(=O)NCC2CCN(c3ccc(C)nn3)CC2)CC1=O 952961069 GCULLLYAZIWGHZ-INIZCTEOSA-N 357.458 1.152 30 50 FDEA Cn1cnc2c(c1=O)CCN(S(=O)(=O)c1ccc(C#N)c(Cl)c1)C2 328638849 WPNPHADNCIJKBS-UHFFFAOYSA-N 364.814 1.052 30 50 FDEA N#CCS(=O)(=O)c1ccc(C(=O)NCc2cc3ncccc3[nH]2)cc1 2325873298 CDEDRMVECNFTAF-UHFFFAOYSA-N 354.391 1.790 30 50 FDEA C=CCn1nc(C(=O)O)c2c1CC[C@@H](N1CCCn3nc(C#N)cc3C1)C2 67967648 XNPXUDXRHNLNCI-CQSZACIVSA-N 366.425 1.599 30 50 FDEA O=c1cc(N2CCC2)cnn1[C@H]1CCCN(CC(O)=Nc2nccs2)C1 328605663 OOTKMADKIUWNJZ-ZDUSSCGKSA-N 374.470 1.835 30 50 FDEA COc1ccc(-n2ccc(C/N=C(/O)N3CCN4CCOC[C@H]4C3)n2)cc1 329834205 KZBJFBPCJCTXDT-QGZVFWFLSA-N 371.441 1.311 30 50 FDEA OCC#Cc1csc(-c2cn([C@@H]3CCCN(c4ncccn4)C3)nn2)c1 91745891 PFWVYCXMTWHEGO-OAHLLOKOSA-N 366.450 1.982 30 50 FDEA C[C@@]1(C(N)=O)CCCN1C(=O)Cc1ccc(Br)cc1C#N 2325781515 YYDJXWLNZFLVPV-HNNXBMFYSA-N 350.216 1.730 30 50 FDEA O=C(Cn1ccc(C(F)(F)F)n1)N1N=C(C(F)F)C[C@@]1(O)C(F)F 6943632 HDMROOATCMFUPZ-SNVBAGLBSA-N 362.205 1.709 30 50 FDEA Cc1ccc(C#N)c(N2CCC[C@H](C(=O)NC3(CO)CCOCC3)C2)n1 371857152 BGMNTHRZRFBMHS-INIZCTEOSA-N 358.442 1.136 30 50 FDEA CCN1C(=O)CC[C@H](CN=c2cc(C)[nH]cc2C#N)[C@H]1c1nccn1C 952852760 KQRFERREZAFNEX-KDOFPFPSSA-N 352.442 1.829 30 50 FDEA C=C(C)[C@H]1OCC[C@H]1CNC(=O)C(=O)N[C@H]1CC[C@H](C(=O)OCC)CC1 1875281531 GEVBWNUVPNIZQS-YHUYYLMFSA-N 366.458 1.322 30 50 FDEA N/C(=N\OS(=O)(=O)c1ccc(Br)cc1)c1ccncc1 5059965 WOHYBDHDSUHELX-UHFFFAOYSA-N 356.201 1.870 30 50 FDEA Cc1nc(N2CCOCC2)sc1C(=O)N1CCCn2nc(C#N)cc2C1 1857730231 NGJXRKCISCNKNT-UHFFFAOYSA-N 372.454 1.402 30 50 FDEA N#C[C@@H]1C(=O)N=C2NC(N3CCCCC3)=NC(O)=C2[C@@H]1c1ccncc1 57531206 ARCKKUFVHZRWBQ-QWHCGFSZSA-N 350.382 1.458 30 50 FDEA Cc1cc(=NC[C@@H]2CC(=O)N(C)[C@H]2c2c(C)nn(C)c2C)c(C#N)c(C)[nH]1 328610400 HREIMVREMOXWAV-MGPUTAFESA-N 366.469 1.974 30 50 FDEA CC(C)Oc1cncc(/C(O)=N/C[C@@H]2CCC[C@@H]2NS(C)(=O)=O)c1 331144283 YKZSNMHEAIFYFQ-WFASDCNBSA-N 355.460 1.891 30 50 FDEA CN(C)S(=O)(=O)N(CC#N)Cc1ccc(F)c(Br)c1 283627059 WKNOKSMSUXZZCQ-UHFFFAOYSA-N 350.213 1.720 30 50 FDEA COCC(=O)N1CCc2[nH]cnc2C12CCN(Cc1c[nH]c(C#N)c1)CC2 91595699 GPYICKLBYIMXOJ-UHFFFAOYSA-N 368.441 1.132 30 50 FDEA Cc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CC(O)C3)c2)cc1C#N 97600977 UUHITVYSBSOQDU-UHFFFAOYSA-N 371.418 1.484 30 50 FDEA CC(C)C(=O)N1CCn2nc(CNC(=O)c3ccccc3C#N)cc2C1 299788916 VLLRXSLYLDKEDA-UHFFFAOYSA-N 351.410 1.683 30 50 FDEA N#Cc1ccc(C(=O)N[C@@H]2C3CN4CCN(C3)CC2(c2ccccc2)C4)cn1 670439716 QMRCQDYTYFBZLH-LVKMRUPZSA-N 373.460 1.251 30 50 FDEA CO[C@@H]1CCN([C@H]2CCC[C@H]2NC(=O)Cc2cccc(OCC#N)c2)C1 888076791 DRKGGPYIHUWOOZ-QRVBRYPASA-N 357.454 1.889 30 50 FDEA C=CCN(c1ccc(C(=O)N2CCN(CC)CC2)cc1)S(C)(=O)=O 5050766 XHTOJUHXEZKZLT-UHFFFAOYSA-N 351.472 1.416 30 50 FDEA CC(C)(CN1CCN(CCC#N)CC1)NS(=O)(=O)c1ccccc1 22033654 DCQKZPNLWMJONF-UHFFFAOYSA-N 350.488 1.275 30 50 FDEA Cn1nc2c(c1C(=O)NC1CCN(c3ncccc3C#N)CC1)CCCC2 299794123 IEUIYKKOKBEULB-UHFFFAOYSA-N 364.453 1.964 30 50 FDEA C[C@@H]1C[C@H]1C(=O)N1CCC[C@@H]2CN(c3cnc(C#N)c(C#N)n3)CC[C@@H]21 1875407914 KBEMVFYUXFYDJW-WBOJAVRRSA-N 350.426 1.693 30 50 FDEA N#Cc1nnc(N2CC[C@H]3CC[C@@H](NC(=O)[C@@H]4[C@H]5COC[C@H]54)[C@H]2C3)s1 1875404972 HGFPIOCJGMMHSU-CPZNCEPXSA-N 359.455 1.166 30 50 FDEA CN1C(=O)C(=Cc2cccc(B3OC(C)(C)C(C)(C)O3)c2)C(=O)N(C)C1=O 169974952 VRODNKHKVOXUAU-UHFFFAOYSA-N 370.214 1.420 30 50 FDEA in-vitro COc1cc(C#N)ccc1OC[C@H]1CCCN(c2cc(O)nc(=N)[nH]2)C1 1857722087 BAJJATXHXLOBFJ-ZDUSSCGKSA-N 355.398 1.770 30 50 FDEA N#Cc1nn(-c2ccc(F)cc2)c(=O)n(Cc2ccc([N+](=O)[O-])cc2)c1=O 1392146 QHQPBBWMRZOKST-UHFFFAOYSA-N 367.296 1.361 30 50 FDEA COCCN(Cc1cnn(C)c1)C(=O)c1cccc(-c2c[nH]nc2C#N)c1 299781707 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COCCN1CC[C@@H](CNS(=O)(=O)c2ccc(C#N)cc2Cl)C1 670471651 BZMOHEPLTJLTFD-ZDUSSCGKSA-N 357.863 1.458 30 50 FDEA C=CCCC(=O)N1CC2(CN(C)C[C@@H]2c2ccnc(N3CCOCC3)n2)C1 1875395793 MDIAULZQGAVYPM-MRXNPFEDSA-N 371.485 1.137 30 50 FDEA N#Cc1nccnc1NC1CCC2(CC1)CN(C(=O)[C@H]1C[C@@H]1F)CCO2 1875406013 UTBQUXGJTDRDJN-HPGRBHQUSA-N 359.405 1.658 30 50 FDEA O=C(O)C[C@H]1S/C(=N/N=C/c2ccc(Br)cc2)NC1=O 4184438 BWOUJPRBGHSJCP-ISKYKNHCSA-N 356.201 1.845 30 50 FDEA Cc1cnc(CN2C[C@@H]3COC[C@H](C2)N(Cc2ccccc2C#N)C3)[nH]1 1772710252 PTKGKCNHENYDQF-LPHOPBHVSA-N 351.454 1.923 30 50 FDEA O=S1(=O)CC[C@]2(C[C@H](/N=C(/O)[C@H]3COc4ccccc4C3)CCO2)C1 329212812 IKRHVLGOJCNQJE-RKVPGOIHSA-N 365.451 1.931 30 50 FDEA Cn1cc(C#N)cc1C(=O)N1CC[C@@]2(O)CCN(C(=O)C3CCC3)C[C@H]2C1 95387832 YOYQQVDFLJTDKA-JXFKEZNVSA-N 370.453 1.122 30 50 FDEA Cc1cccc(S(=O)(=O)N[C@H]2CCCO[C@@H]2c2cnn(C)c2)c1C#N 275334324 QTUICPFJERFGTM-DOTOQJQBSA-N 360.439 1.799 30 50 FDEA C#CCOc1cc(C(=O)N2C[C@@H](O)[C@H](Cc3cc(C)[nH]n3)C2)ccc1OC 1704349679 CLNQASLTPWJPAG-NVXWUHKLSA-N 369.421 1.414 30 50 FDEA C=CCn1c(C)cn2c3c(=O)n(Cc4ccc(F)cc4)c(=O)n(C)c3nc12 4251028 MJQCHBUWJGTONJ-UHFFFAOYSA-N 367.384 1.831 30 50 FDEA COc1ccccc1[C@H]1C2=C(CCCC2=O)Nc2c1c(=O)[nH]c(=O)n2C 4839658 DLSKFGMTFFWVQP-AWEZNQCLSA-N 353.378 1.647 30 50 FDEA C=CCn1nc(C(=O)O)c2c1CC[C@@H](N(C)Cc1cnc(NC)nc1)C2 67694658 JUXDCPMZLIIXLU-CYBMUJFWSA-N 356.430 1.588 30 50 FDEA CCn1cnnc1[C@H]1CN(C(=O)C2(c3ccc(C#N)cc3)CC2)CCO1 364602862 QNLPUBVEFGFKLM-MRXNPFEDSA-N 351.410 1.801 30 50 FDEA CC(C)(O)C#Cc1ccc(C(=O)N[C@H]2CCCN(c3ncccn3)C2)cc1 1506418506 QHIPFMWYCSPLKF-SFHVURJKSA-N 364.449 1.998 30 50 FDEA C[C@@H]1CN(c2cc(C#N)ncc2Cl)CCN1c1ccc2nncn2n1 2325789342 KTWRMAAFEMRMLU-LLVKDONJSA-N 354.805 1.759 30 50 FDEA Cc1nc(N(C)C)ncc1C(=O)N1CCN(c2ccccc2C#N)CC1 95354848 SCZRQFACZJHMNL-UHFFFAOYSA-N 350.426 1.685 30 50 FDEA CN(C)c1cnn(CC(=O)N2CCC(C#N)(c3ccccc3)CC2)c(=O)c1 95520270 KVUVYTLDEMNVEL-UHFFFAOYSA-N 365.437 1.393 30 50 FDEA N#Cc1cccnc1N1CCN(CCC(=O)NCc2cccs2)CC1 244873461 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1.538 30 50 FDEA N#Cc1ccc(C(=O)Nc2ccnn2[C@@H]2CCS(=O)(=O)C2)nc1Cl 408516040 FUVUJFWDUAJDCX-SNVBAGLBSA-N 365.802 1.415 30 50 FDEA CC1(C)CC(=O)C=C(C(=O)N2CC[C@H](c3ccc4c(c3)OCO4)[C@@H](O)C2)O1 209994501 JYNXEDDHKBKLJO-CABCVRRESA-N 373.405 1.744 30 50 FDEA N#Cc1ccc(N2CC[C@H](OC(=O)[C@]34[C@H]5C(=O)[C@H]6[C@H]7C[C@@H]([C@@H]63)[C@@H]4[C@H]75)C2=O)cc1 800260524 JJCMAVWVJFGEQB-BJIKSOGJSA-N 374.396 1.534 30 50 FDEA N#Cc1ccc(S(=O)(=O)NC[C@@H]2CCn3ccnc3C2)c(Cl)c1 328633620 SQOAXPUPOLMDEE-GFCCVEGCSA-N 350.831 1.949 30 50 FDEA Cc1cc(O)cc(=O)n1CC(=O)N1CCN(c2ccc(C#N)cc2F)CC1 176794885 GUXHRVUQVNGNOK-UHFFFAOYSA-N 370.384 1.222 30 50 FDEA C=CCN(Cc1ccccc1OC)S(=O)(=O)N1CCC[C@H](C(=O)O)C1 1506421793 VLTXARIZBCJUCG-HNNXBMFYSA-N 368.455 1.725 30 50 FDEA COC(=O)Cc1ccccc1CSc1nc(=O)n2ncc(C#N)c2[nH]1 2325863280 CLDFVJKXIFPZKV-UHFFFAOYSA-N 355.379 1.297 30 50 FDEA Cc1ccc2cc(CN3CCN(c4nccnc4C#N)CC3)c(=O)[nH]c2c1 65488292 JWYUQOUYLDQZJT-UHFFFAOYSA-N 360.421 1.820 30 50 FDEA Cc1nc2n(c(=O)c1CCSc1[nH]c(=N)cc(N)c1C#N)CCCC2 1875356803 SACVXTMJFXDRTQ-UHFFFAOYSA-N 356.455 1.484 30 50 FDEA COC(=O)c1cc(C)nc2c1c(=O)n(Cc1ccc(C#N)cc1)c(=O)n2C 12445573 WJKWFYIBRWTJOV-UHFFFAOYSA-N 364.361 1.110 30 50 FDEA C#CCCC1(CCNC(=O)c2csc(CN3CCN(C)CC3)n2)N=N1 2325891515 LTUFBHUYUWGKDM-UHFFFAOYSA-N 360.487 1.586 30 50 FDEA C#CCCC1(CCNC(=O)[C@@H]2CC(C(=O)O)=NN2c2ccccc2)N=N1 2325900963 PBMCEODVEDZNCX-HNNXBMFYSA-N 353.382 1.788 30 50 FDEA C=C(C)CN1CCC(/N=C(/O)N2CCOC[C@@H]2[C@@H]2CCC[C@H]2O)CC1 329124402 LVUGFJQRNYNBFJ-RCCFBDPRSA-N 351.491 1.803 30 50 FDEA COc1nccc(-c2cccc(C(=O)N3CCS(=O)(=O)CC3)c2)c1C#N 299758811 PVCVRLZISLBAPT-UHFFFAOYSA-N 371.418 1.499 30 50 FDEA Cc1cnc(C#N)nc1N1C[C@H]2[C@@H](NC(=O)[C@@H]3CCCO3)CCC[C@H]2C1 1875407628 FGZHNKVLHIEQOM-FZKCQIBNSA-N 355.442 1.557 30 50 FDEA CN(C)Cc1cc(O[C@@H]2CCN(CC(=O)N[C@](C)(C#N)C3CC3)C2)ccn1 886068625 CCQJMUNNBAKIKZ-UYAOXDASSA-N 371.485 1.405 30 50 FDEA Cc1cnccc1CNC(=O)N1CCN(c2nccnc2C#N)C[C@H]1C 188294880 BROOGQNUMYUYHR-CQSZACIVSA-N 351.414 1.472 30 50 FDEA C=CCn1c(=O)c2c(nc3n2CCCN3c2ccc(C)cc2)n(C)c1=O 13770700 LIVDLJZEZYHQSU-UHFFFAOYSA-N 351.410 1.933 30 50 FDEA COc1cc(C#N)ccc1OC[C@H]1CCCN(C(=O)CN2CCOC2=O)C1 1857738057 PSYKRPLODUTWSX-HNNXBMFYSA-N 373.409 1.636 30 50 FDEA C#CCCC1(CCNC(=O)[C@H]2CC(=O)N(CC)[C@@H]2c2nccn2CC)N=N1 2325891504 LJYIWVIIOHXKCB-HOCLYGCPSA-N 370.457 1.894 30 50 FDEA CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)ON1C(=O)CCC1=O 2545097 NHUCANAMPJGMQL-CYBMUJFWSA-N 362.382 1.730 30 50 FDEA Cc1nc(Cn2nnc(N=C(O)N3C[C@H](C)O[C@H](C4CC4)C3)c2C)no1 329141215 UDKVFKOIGFDOAP-ZANVPECISA-N 361.406 1.371 30 50 FDEA C=CC(=O)N1CCC(C(=O)Nc2ccccc2-n2ncc(C#N)c2N)CC1 1875366074 IWOQDJMRQCDKEO-UHFFFAOYSA-N 364.409 1.689 30 50 FDEA CN(C)C(=O)c1nn(C)cc1CN1CC[C@H](Nc2cccnc2C#N)C1 952889549 HBXLRBORCWBYFZ-AWEZNQCLSA-N 353.430 1.075 30 50 FDEA OCC#Cc1csc(CNC23C[C@@H]4C[C@H](C2)CC(n2ncnn2)(C4)C3)c1 952977235 UVWOKZBNINQLGG-CCZBSFLLSA-N 369.494 1.916 30 50 FDEA CCC#CCN1C[C@@H](NC(=O)c2cnc(C)cc2C)C[C@H]1C(=O)NCC 96151910 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N#Cc1ccc(OCCCN2CCC([C@H]3OCC[C@@H]3C(N)=O)CC2)cc1 375239915 LUNOWGJBSZMSLP-RBUKOAKNSA-N 357.454 1.930 30 50 FDEA CCC[C@H]1CN(Cc2ccc(C#N)cc2)C[C@@H]1NS(=O)(=O)N(C)C 91756381 YWGAAMALTVBGCI-IRXDYDNUSA-N 350.488 1.555 30 50 FDEA N#C[C@@H]1CCCN(C(=O)c2cccc(S(=O)(=O)NCc3cc[nH]n3)c2)C1 97619226 YMPWFHFRPFTYNR-ZDUSSCGKSA-N 373.438 1.264 30 50 FDEA N#C[C@H](C(=O)c1cc(O)nc(C2CC2)c1)c1cccc(S(N)(=O)=O)c1 1875339944 DFWRPINZZOGILG-AWEZNQCLSA-N 357.391 1.802 30 50 FDEA C=CC(=O)N1CCC[C@H](C(=O)Nc2cc(C#N)cc(S(C)(=O)=O)c2)C1 1875372135 XMSNBOSJXSQKLE-ZDUSSCGKSA-N 361.423 1.325 30 50 FDEA C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@H](N1CCOCC1)C2 14532385 VXSYNKMJEWCXLB-INIZCTEOSA-N 358.486 1.885 30 50 FDEA COC(=O)c1cc(C#N)c(N2CCN3[C@@H](C4CC4)COC[C@H]3C2)nc1C 1875250798 HWJXEBRVHZNUKI-NVXWUHKLSA-N 356.426 1.348 30 50 FDEA CCS(=O)(=O)C/C(O)=N/C[C@@H]1C[C@H](F)CN1Cc1csc(C)n1 328645704 SIFBKPJXDWIPMY-AAEUAGOBSA-N 363.480 1.755 30 50 FDEA COCCN1CC[C@]2(CCC1=O)CN(c1ccc(C#N)cn1)CCN2C 107686697 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CCN1CCC[C@H]1CN/C(N)=N/CCNC(=O)c1ccc(Cl)cc1 303784019 OWMONMDHOLRKLQ-HNNXBMFYSA-N 351.882 1.458 30 50 FDEA C[C@@H](C(=O)N1CCCN(C(=O)c2ccccc2C#N)CC1)N1CCCC1 1704314952 ZKXUPTJPGNIKAY-INIZCTEOSA-N 354.454 1.717 30 50 FDEA COC(=O)c1ccc([C@@H]2CC(=O)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)cc1 6820004 SYHBDYUFZKQKFW-YNZJMPHRSA-N 371.389 1.729 30 50 FDEA N#CC1(C(=O)N2CC[C@@H](NC(=O)c3n[nH]c4c3CCCC4)[C@H](F)C2)CC1 2325867372 UDMUYRGONBHYHD-TZMCWYRMSA-N 359.405 1.261 30 50 FDEA CCOC(=O)CO/N=C(/C(=O)N1[C@H](C)C[C@@H]2CCCC[C@H]21)c1cc[nH]n1 230150082 NUGZKKCNCJXWNI-YFHCLKPWSA-N 362.430 1.873 30 50 FDEA CC(C)(CC#N)CS(=O)(=O)N1CCN(Cc2cccc(F)c2)C(=O)C1 331335599 QEXMHXDZWZCWTD-UHFFFAOYSA-N 367.446 1.740 30 50 FDEA N#Cc1ccc(S(=O)(=O)NCCN2CCC[C@H](CO)C2)c(Cl)c1 670458322 LFXCBMFDEZZYTG-ZDUSSCGKSA-N 357.863 1.194 30 50 FDEA C=CC(=O)N1CCC(C(=O)N=c2ccn(-c3ccc(C#N)cc3F)[nH]2)CC1 1875365165 ALZIATKHBZYUFT-UHFFFAOYSA-N 367.384 1.668 30 50 FDEA CC1=C[C@@H]2[C@H](CC[C@]3(CO3)[C@H](O)[C@@H]3[C@H](O)[C@@H](C)C[C@@]3(O)C1=O)C2(C)C 1077993034 VEFQDSXSELSHMX-BIGDWJEQSA-N 350.455 1.446 30 50 FDEA biogenic N#Cc1cc2c(=O)n(CCc3cnn(-c4ccccc4)c3)ccc2[nH]c1=O 67935259 IRSOGMDSIMMCDF-UHFFFAOYSA-N 357.373 1.990 30 50 FDEA Cc1cc(C(=O)N2CC(=O)N(c3ccccc3C#N)C[C@H]2C)c(=O)[nH]c1C 82161250 LMYUEHDQRIBRPX-CYBMUJFWSA-N 364.405 1.741 30 50 FDEA NCCNc1nonc1/C(=N\O)Nc1ccc(F)c(Br)c1 253387859 DAPNMIADTFAXEG-UHFFFAOYSA-N 359.159 1.590 30 50 FDEA N#Cc1ccc2c(c1)CCC[C@H]2C(=O)N1CN2CCCC2=NS1(=O)=O 1875319862 WCNPVYSBFPXDII-OAHLLOKOSA-N 358.423 1.517 30 50 FDEA N#Cc1ccc(OCCNC(=O)N2C[C@@H](C(=O)O)[C@H](C(F)(F)F)C2)cc1 414633833 VVQFPVGZKZGURL-CHWSQXEVSA-N 371.315 1.842 30 50 FDEA CCN1C(=O)[C@@H]2[C@H](c3ccc(C#N)cc3)N[C@](CC)(C(=O)OC)[C@@H]2C1=O 210119137 BBTCZDGMBRFLID-XLPNERPQSA-N 355.394 1.145 30 50 FDEA Cc1c(C#N)c2ccccc2n1CC(=O)N1CC[C@@]23OCCN2C(=O)C[C@@H]13 1857727725 YWSOEOIQFGXZBW-XLIONFOSSA-N 364.405 1.381 30 50 FDEA N#Cc1ccc(CN2CCOC[C@@H]2CC(=O)NC2(C(N)=O)CCCC2)cc1 72481265 BRUGLDVQYQKIAY-KRWDZBQOSA-N 370.453 1.063 30 50 FDEA COC(=O)Cc1cc(=O)[nH]c(/N=C(\N)Nc2cc(Cl)ccc2OC)n1 2483026 LTAPCAKPNKAMEQ-UHFFFAOYSA-N 365.777 1.206 30 50 FDEA N#Cc1ccc(N2CC[C@H](OC(=O)[C@@]34[C@@H]5[C@H]6C(=O)[C@H]3[C@@H]3[C@@H]6C[C@@H]5[C@H]34)C2=O)cc1 800260525 JJCMAVWVJFGEQB-GBDDHWOVSA-N 374.396 1.534 30 50 FDEA C#CC1CCN(C(=O)CNC(=O)N2CCN(c3cc(C)ccn3)CC2)CC1 2325746555 XYOWXFCXYGMYMV-UHFFFAOYSA-N 369.469 1.093 30 50 FDEA C=CCOc1ccccc1CN1CCN(c2ncc(C#N)c(N)n2)CC1 65406154 SDSQLACAZXYEDY-UHFFFAOYSA-N 350.426 1.817 30 50 FDEA COc1ccc(-n2ccc(C/N=C(/O)N3CCN4CCOC[C@@H]4C3)n2)cc1 329834201 KZBJFBPCJCTXDT-KRWDZBQOSA-N 371.441 1.311 30 50 FDEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(=O)C[C@@H]2c1cccc([N+](=O)[O-])c1 17073903 CFUJJKPIHVSIKF-BCQZVRRWSA-N 358.350 1.851 30 50 FDEA CC(=O)NCc1cc(O[C@H]2CCN(c3nccc(C)c3C#N)C2)ccn1 886048148 ZCNRTKFZXJLMSI-KRWDZBQOSA-N 351.410 1.951 30 50 FDEA O=C(C[n+]1cc(O)on1)N1CCC[C@@H](CCc2ccc(F)c(F)c2)C1 12076458 DRGMNTSCRNPVKF-ZDUSSCGKSA-O 352.361 1.817 30 50 FDEA C[C@H](/N=C(/O)c1ccc2nnc(O)n2c1)C1(N2CCOCC2)CCCC1 328671923 HSTQDIPUDPBHCU-ZDUSSCGKSA-N 359.430 1.773 30 50 FDEA Cc1nc2c(c(N(C)C)n1)CCN(C(=O)c1ccc(C#CC(C)(C)O)o1)C2 71764896 DCQKRARTFWQVEY-UHFFFAOYSA-N 368.437 1.765 30 50 FDEA CN(CCO)Cc1nnc(C2CCN(Cc3cccc(C#N)c3)CC2)n1C 77520338 RCONPMRKDHTKFO-UHFFFAOYSA-N 368.485 1.490 30 50 FDEA N#Cc1cc(C(=O)N[C@@H]2C[C@H](Cn3cccn3)C[C@H]2O)n2c1CCCC2 1875400511 BVNNABGJFLDIPW-JCKWVBRZSA-N 353.426 1.462 30 50 FDEA C=CCN1C[C@H](C(=O)NCC2CCN(c3ccc(C)nn3)CC2)CC1=O 952961070 GCULLLYAZIWGHZ-MRXNPFEDSA-N 357.458 1.152 30 50 FDEA CC(C)(O)C#Cc1ccc(C(=O)N[C@H]2CCCN(c3ncccn3)C2)o1 1506407674 RHQRREARNGIHLJ-AWEZNQCLSA-N 354.410 1.591 30 50 FDEA CN1C(=O)c2ccc(C(=O)NCC#Cc3cccc(F)c3)cc2S1(=O)=O 2325702989 VKUDADNKGDMBGO-UHFFFAOYSA-N 372.377 1.382 30 50 FDEA COc1ccc(OC)c(S(=O)(=O)N/N=C\c2ccc3c(c2)OCO3)c1 32568408 OMSMAXKIBVRGHG-MFOYZWKCSA-N 364.379 1.745 30 50 FDEA N/C(=N\OC(=O)CCCN1C(=O)c2ccccc2C1=O)c1cccnc1 5059657 PMQONIFRWOVFNG-UHFFFAOYSA-N 352.350 1.322 30 50 FDEA C=C1C(=O)O[C@H]2C[C@]3(C)[C@H](O)CC[C@](C)(O)[C@H]3[C@@H](OC(=O)/C(C)=C/C)[C@H]12 1848443703 RDPOODRUMBKGIJ-XRVCMXFUSA-N 364.438 1.894 30 50 FDEA C#CC[C@@H](O)C(=O)NC1(C2CN(C(=O)C(Br)=C(C)C)C2)CC1 2325878689 YNYHBDIVUZBVHV-GFCCVEGCSA-N 369.259 1.167 30 50 FDEA N#Cc1cccc(NC[C@@H]2CCn3ncc(C(=O)N4CCOCC4)c3C2)n1 328607755 WYMBFWCUQOSJJE-CQSZACIVSA-N 366.425 1.297 30 50 FDEA CS(=O)(=O)N(C1CCC1)[C@@H]1CCCN(/C(O)=N/C[C@@H]2CCCO2)CC1 328625366 DBPUCWISIXLEFT-CVEARBPZSA-N 373.519 1.748 30 50 FDEA CN(C(=O)CN1CCc2ccccc2[C@H]1C(N)=O)C1(C#N)CCCCC1 369265415 KKRWVMJAJALXIV-SFHVURJKSA-N 354.454 1.756 30 50 FDEA CN(C)C(=O)N1C[C@@H]2CC[C@H](C1)N(Cc1ccc(C#CCCO)cc1)C2 95356614 YQQMXAVRJQDQLE-WOJBJXKFSA-N 355.482 1.998 30 50 FDEA O=C1Oc2ccccc2C(=O)/C1=C\NCCn1cnc2ccccc2c1=O 828327131 AEDAAODJMIQHNC-RVDMUPIBSA-N 361.357 1.672 30 50 FDEA Cc1cc(C#N)ccc1C(=O)NC[C@@H]1OCCN(C)[C@H]1c1cncn1C 952853027 WNQMQUCYNGOOCH-ROUUACIJSA-N 353.426 1.402 30 50 FDEA O/C(=N/Cc1nnc2n1CCCCC2)N1CCC(Cn2ccnn2)CC1 328832687 VXXXDYOWECAADG-UHFFFAOYSA-N 358.450 1.422 30 50 FDEA C=CCn1c(Oc2ccc(C(=O)OC)cc2)nc2c1c(=O)n(C)c(=O)n2C 802638 KBPCDBABQVWNFH-UHFFFAOYSA-N 370.365 1.199 30 50 FDEA CN(Cc1nccc(N)n1)[C@H]1CCCN(C(=O)c2sccc2C#N)CC1 328632591 LKZVFICOKPCYPZ-AWEZNQCLSA-N 370.482 2.119 30 50 FDEA Cc1nc([C@@H]2CCCN2/C(O)=N/[C@H]2CCCN(c3ncccn3)C2)no1 329403423 WSFKHPBIANOZFM-KBPBESRZSA-N 357.418 1.888 30 50 FDEA COc1cc2c(cc1Cn1ccc3nc(O)c(C#N)cc3c1=O)OCCO2 67772586 QXOYYIWNEFIAOU-UHFFFAOYSA-N 365.345 1.802 30 50 FDEA N#Cc1cccc(S(=O)(=O)N2CC[C@@H](Cc3cccc(C(N)=O)c3)C2)c1 72170123 XAXTTXGKHLCDIT-INIZCTEOSA-N 369.446 1.910 30 50 FDEA N#Cc1cccc(NC(=O)N2C[C@H]3COCC[C@@]3(O)[C@@H]3COCC[C@@H]32)c1 299783414 UIKYXWRJDNOYJU-RUENVJTFSA-N 357.410 1.578 30 50 FDEA Cc1cnn2c1CN(C(=O)C1CCN(c3ccc(C#N)cn3)CC1)CC2 1875308326 AMCAQJUNTPGSFW-UHFFFAOYSA-N 350.426 1.717 30 50 FDEA N#Cc1c[nH]c(C(=O)N[C@H]2CCOC[C@@H]2Oc2ccc(C(=O)O)cc2)c1 1565507657 OZAQMRNATWJTCU-HOCLYGCPSA-N 355.350 1.551 30 50 FDEA C=CCN1C(=O)/C(=C/c2ccccc2OCC(=O)OCC)C(=O)NC1=S 1153898 FYCXXSRQGFGRAW-JLHYYAGUSA-N 374.418 1.441 30 50 FDEA CCN1CCN(S(=O)(=O)c2cccc(F)c2C#N)C[C@H]1c1ncc[nH]1 328627781 NCLUPWMXLWAIAB-AWEZNQCLSA-N 363.418 1.488 30 50 FDEA C#CCCC1(CCC(=O)NC[C@@H]2CCn3c(C(=O)OC)cnc3C2)N=N1 2325892927 SYGZQIQHGUCTPT-CYBMUJFWSA-N 357.414 1.704 30 50 FDEA O=S1(=O)CCN(/C(O)=N/Cc2ccc(CN3CCCC3)cc2)CC1 329605270 HIBVLPAYCIIEHO-UHFFFAOYSA-N 351.472 1.427 30 50 FDEA C=CC(=O)N1CCC[C@@H](C(=O)N2CCN(c3snc(C)c3C#N)CC2)C1 1875371826 MSZCYBQGGGECIP-CQSZACIVSA-N 373.482 1.396 30 50 FDEA CC(C)(C)OC(=O)N1CCN([C@@H](C(=O)NCC#N)C2CCCC2)CC1 888096689 IJUCLEPRSWPYNT-OAHLLOKOSA-N 350.463 1.738 30 50 FDEA N#CC1=c2/c(=C/c3ccco3)c(N)c(C#N)n2C(=O)[C@@H](c2ccco2)S1 5068680 QEPPUHYZUQCAMN-VDZSZVPASA-N 362.370 1.717 30 50 FDEA C=C(C)Cn1c(=O)c2c(nc(-n3nc(C)c(C)c3C)n2CCC)n(C)c1=O 12518092 CFGVDQSLUXYXJF-UHFFFAOYSA-N 370.457 1.994 30 50 FDEA C=CCn1c(=O)c2c(nc3n2CCN3c2cccc(C)c2C)n(C)c1=O 9157055 WNJQURDPBNBCLE-UHFFFAOYSA-N 351.410 1.851 30 50 FDEA COCc1nc2n(n1)CCC[C@@H]2/N=C(/O)N1CCC(c2ccnn2C)CC1 329969081 UHRJCFQWCYJGAM-AWEZNQCLSA-N 373.461 1.787 30 50 FDEA CC(C)S(=O)(=O)c1ccc(CC(=O)NC2(C#N)CCOCC2)cc1 330772193 PGEJEMGNEJDPGC-UHFFFAOYSA-N 350.440 1.600 30 50 FDEA C[C@H]1OCC(=O)N(Cc2ccccc2)[C@@H]1C(=O)N1CCC(C)(C#N)CC1 285211481 OSVGRWBVIDKVRY-QAPCUYQASA-N 355.438 1.955 30 50 FDEA COc1ccc(Cl)cc1-n1nc(CC(N)=O)nc1-c1cc(C#N)cn1C 96131910 YOEMJLLWMRKPPR-UHFFFAOYSA-N 370.800 1.834 30 50 FDEA COCCOC(=O)C1=C(N)OC(C)=C(C(C)=O)[C@@]12C(=O)Nc1ccccc12 2915116 NIQRGRSLXBVUJK-LJQANCHMSA-N 372.377 1.130 30 50 FDEA biogenic COc1ccc([C@H]2c3c(C)nn(C4=NCCCN4)c3NC(=O)[C@@H]2C#N)cc1 1389756 FBMPOEWZIALVRW-GDBMZVCRSA-N 364.409 1.621 30 50 FDEA O=C(N=C1C=CC(=C(O)N=c2cc[nH]cc2)C=C1)N[C@H]1CCS(=O)(=O)C1 334158224 YUEJWQDEEKTZHP-HNNXBMFYSA-N 374.422 1.149 30 50 FDEA O=C(O)COc1ccc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc1 245226661 HMOZAQDHNBHCEI-KDTMDQKDSA-N 366.373 1.537 30 50 FDEA C#CCCC1(CCC(=O)NCc2ccc(N3C(=O)CNC3=O)cc2)N=N1 1875387755 WCTRCHHUJQYBRG-UHFFFAOYSA-N 353.382 1.715 30 50 FDEA CCc1nnc([C@H]2CN(S(=O)(=O)c3cccc(C)c3C#N)CCO2)o1 275218470 BRTSBKDFSYERKN-CYBMUJFWSA-N 362.411 1.574 30 50 FDEA COc1cc(/C=C2/SC(=S)N(CC(=O)O)C2=O)ccc1OCC#N 2910325 BVAYJDBRZQITKX-KPKJPENVSA-N 364.404 1.883 30 50 FDEA C=CCN(c1ccc(C(=O)NCCCn2ccnc2)cc1)S(C)(=O)=O 4386695 SLUVBROJOOCGHN-UHFFFAOYSA-N 362.455 1.655 30 50 FDEA C#CC/N=C(/O)CN1CCN(C(=O)C/N=C(/O)CC2CCCCC2)CC1 328590760 NTCCEKJMKORBSM-UHFFFAOYSA-N 362.474 1.647 30 50 FDEA CSc1sn(C(=O)NS(=O)(=O)c2ccc(C)cc2)c(=O)c1C#N 3116801 RWNAADSQONFIGM-UHFFFAOYSA-N 369.449 1.758 30 50 FDEA N#Cc1cc2n(n1)CCN(C(=O)NCCc1nc3c(s1)CCCC3)C2 584903241 QTIRONHLCFURFG-UHFFFAOYSA-N 356.455 1.858 30 50 FDEA CN(C)Cc1cc(O[C@H]2CCN(CC(=O)N[C@](C)(C#N)C3CC3)C2)ccn1 886068622 CCQJMUNNBAKIKZ-AZUAARDMSA-N 371.485 1.405 30 50 FDEA Cc1n[nH]c(C)c1CC(=O)N[C@H]1COCC[C@@H]1Oc1ccc(C#N)cc1 1565508763 OGPQOTGIZSTDQC-ROUUACIJSA-N 354.410 1.793 30 50 FDEA C#CCOCCOCCN(CCOCCOCC#C)C(=O)OC(C)(C)C 642881826 NSGYNRBYZCGGOL-UHFFFAOYSA-N 369.458 1.556 30 50 FDEA C=CCCC(=O)N1CCOC2(CCN(C(=O)C[C@H]3CCCOC3)CC2)C1 820450771 UFDNWSCUFIQIEK-QGZVFWFLSA-N 364.486 1.989 30 50 FDEA CCOc1cc(/C=N/n2c(=O)c(C(C)(C)C)nn3cnnc23)ccc1O 2581678 MSBSCRIUUOWIKY-DJKKODMXSA-N 356.386 1.570 30 50 FDEA CCC[C@@H]1CN(S(=O)(=O)c2ccc(C#N)c(C)c2)CCN1CCOC 331299154 VJBXPZMVWYSAKF-QGZVFWFLSA-N 365.499 1.988 30 50 FDEA CN(C)C(=O)COC[C@H]1CN(c2ncc(C#N)cc2Cl)CC(C)(C)O1 285223372 XRYVTNNCVCMKIE-CYBMUJFWSA-N 366.849 1.695 30 50 FDEA N#Cc1cc2n(n1)CCN(C(=O)NC[C@@H](c1ccco1)N1CCCC1)C2 426538615 QWDQZFFBDMOAQU-INIZCTEOSA-N 354.414 1.710 30 50 FDEA CN(CC(=O)O[C@@H](C(N)=O)c1ccc(C#N)cc1)C(=O)c1ccc(F)cc1 1875258866 WOYDGVSEMYCKNA-QGZVFWFLSA-N 369.352 1.539 30 50 FDEA N#Cc1cc2c(nc1N1CCCN(C(=O)[C@@H]3CCOC3)CC1)CCCC2 1772810290 FPOWUHUTEPKFSC-MRXNPFEDSA-N 354.454 1.907 30 50 FDEA C=CCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(OC)c(OC)c2)C1 4487099 VBBLJKKXUYOEQK-ZDUSSCGKSA-N 368.455 1.407 30 50 FDEA NC(=S)N1N=C(c2ccccc2)/C(=N\Nc2cccc([N+](=O)[O-])c2)C1=O 100512766 LZNMCQQQPLIMBW-XMHGGMMESA-N 368.378 1.853 30 50 FDEA Cn1cc(N=C(O)N2CCO[C@H](c3ccnc(N4CCCC4)n3)C2)cn1 328625727 KYIYTGPCVVPOEX-HNNXBMFYSA-N 357.418 1.429 30 50 FDEA C[C@H](OCC(=O)N1CCC(C#N)(c2ccccn2)CC1)c1nccn1C 376329736 DMALHTNZSCXFKC-HNNXBMFYSA-N 353.426 1.977 30 50 FDEA Cc1nc(C#N)c(N2CCN(C(=O)CN3CCCc4occc4C3)CC2)o1 377522769 GIANQHBMRGGTPS-UHFFFAOYSA-N 369.425 1.545 30 50 FDEA CN(C)C(=O)CN1C[C@@H]2CC[C@H](C1)N(Cc1ccc(C#CCO)cc1)C2 91943198 BQTMYPQGRVJQAH-VQTJNVASSA-N 355.482 1.015 30 50 FDEA CC[C@H](NC(=O)N1CCCn2nc(C#N)cc2C1)c1cn2cccnc2n1 584903283 CRQYQWAITHHSDZ-HNNXBMFYSA-N 364.413 1.864 30 50 FDEA N#Cc1nnc(N2C[C@@H](NC(=O)c3ccco3)C3(CCOCC3)C2)s1 1875407699 GDOBMWAMTDDUBH-GFCCVEGCSA-N 359.411 1.418 30 50 FDEA N#Cc1ccc(S(=O)(=O)N2CC[C@](O)(c3nc(C4CC4)no3)C2)cc1 275349661 TVXFOOOUTHDPMX-MRXNPFEDSA-N 360.395 1.101 30 50 FDEA Cc1cc(C)c(C#N)c(N[C@@H]2C[C@H]3CO[C@@H](CC(=O)N(C)C)CN3C2)n1 1857736268 IDSOACNNMWXMAE-PMPSAXMXSA-N 357.458 1.302 30 50 FDEA CC(C)(C)OC(=O)N1C[C@@H](C#N)[C@@H](NC(=O)c2nc[nH]c3nccc2-3)C1 832158771 ODYYZACWXWMRDN-PWSUYJOCSA-N 356.386 1.398 30 50 FDEA C[C@@H](/N=C(/O)N1CCn2ncnc2C1)c1ccc(Br)cn1 329997419 QNZPBROTJJWBLT-SECBINFHSA-N 351.208 1.926 30 50 FDEA COC(=O)Cn1c(=N)n(/N=C/c2ccc([N+](=O)[O-])cc2)c2ccccc21 5047884 HNOIPYJNMJIIMN-GYSREZARSA-N 353.338 1.886 30 50 FDEA CCc1cc(C#N)c(NC(=O)CCN2C(=O)[C@H]3[C@H](C2=O)[C@H]2CC[C@H]3O2)s1 266701480 YDUBLURAAKEBPV-QHSBEEBCSA-N 373.434 1.673 30 50 FDEA C=CCn1cc(CN2CCn3nc(CNC(=O)N(C)C)cc3C2)c(C)n1 82097603 GAKCTRXFDZWLSO-UHFFFAOYSA-N 357.462 1.361 30 50 FDEA N#C[C@H]1CNCC12CC(C(=O)N1CCN(c3cc(C4CC4)[nH]n3)CC1)C2 884320154 LRQQCKJBTWTNKM-HVEKOLDVSA-N 354.458 1.075 30 50 FDEA C=CCn1c(=O)c2c(nc3n(-c4cccc(OC)c4)c(C)cn23)n(C)c1=O 12374105 QEDLRLFKKNQMRQ-UHFFFAOYSA-N 365.393 1.642 30 50 FDEA Cc1noc(C)c1CN1C[C@@H](F)C[C@H]1C/N=C(/O)[C@@H]1CN(C)CCO1 329437332 MEERWCAAFPQCHH-DZKIICNBSA-N 354.426 1.491 30 50 FDEA COc1cc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)O)S2)cc(Cl)c1OC 4802146 PRPMBIICSDCSCA-WTSVEOLSSA-N 371.802 1.753 30 50 FDEA C=CCN1CC2(CCC1=O)CCN(C(=O)[C@@H](N)Cc1ccc(O)cc1)CC2 91690813 XTSVKZFYENRMPA-SFHVURJKSA-N 371.481 1.679 30 50 FDEA Cc1cc(C)c(C#N)c(NCc2cc3n(n2)CCN(S(C)(=O)=O)C3)n1 299775460 JYTCOSZLMQOUIM-UHFFFAOYSA-N 360.443 1.154 30 50 FDEA Cc1nc(CN2CC[C@@H](NC(=O)c3ccc(C#N)cc3)[C@H](O)C2)cs1 299797729 SKHMTXLPFIQZFR-IAGOWNOFSA-N 356.451 1.688 30 50 FDEA C#CCCC1(CCNC(=O)[C@@H]2C[S@@](=O)[C@H]3c4ccccc4C(=O)N32)N=N1 1875382159 SSEZWDHQLSHLHA-SJUHQFKNSA-N 370.434 1.354 30 50 FDEA C#CCN(Cc1cccc(C)n1)C(=O)[C@H]1Nc2ccccc2S(=O)(=O)N1 2325744871 NSDDEODKEUVCAV-KRWDZBQOSA-N 370.434 1.082 30 50 FDEA CN(C)c1ncc2c(n1)[C@]1(CCCN(C(=O)c3cc(C#N)c[nH]3)C1)CC2 2356158414 JIJAAIDEYDEVPS-LJQANCHMSA-N 350.426 1.863 30 50 FDEA CCN1C(=O)CC[C@H](CNCc2cc(C#N)n(C)c2)[C@H]1c1cnn(C)c1 952887582 STGIDDPGWBYSOE-BEFAXECRSA-N 354.458 1.720 30 50 FDEA CN(C)C(=O)N1C[C@H]2CC[C@@H](C1)N(Cc1ccc(C#CCCO)cc1)C2 1073371260 YQQMXAVRJQDQLE-PMACEKPBSA-N 355.482 1.998 30 50 FDEA C=CCSc1nnc(NC(=O)C2CCN(S(C)(=O)=O)CC2)s1 14107790 KBPXXKJBHOLYTN-UHFFFAOYSA-N 362.502 1.426 30 50 FDEA Cn1c2c(c(=O)[nH]c1=O)[C@H](c1ccc(O)cc1)C1=C(N2)c2ccccc2C1=O 18180114 WMMNWMKJPGFUDL-CQSZACIVSA-N 373.368 1.944 30 50 FDEA C=CCS(=O)(=O)N1C[C@@H]2OC(=O)N(CCc3ccc(F)cc3)[C@@H]2C1 249688139 HYUXXSAVKBQNKS-CABCVRRESA-N 354.403 1.389 30 50 FDEA Cc1ccc(N2CCC[C@H](/N=C(/O)N3CC[C@@H](c4nccn4C)C3)C2)nn1 328868625 OVXGVZFJAPMZHR-CVEARBPZSA-N 369.473 1.891 30 50 FDEA C/C=C1/CN2[C@@H]3C[C@@]45c6ccccc6N[C@]4(O3)[C@@H]2C[C@H]1[C@@]5(C=O)C(=O)OC 252498647 RHBAENOZUZWALZ-JORKQDGQSA-N 366.417 1.815 30 50 FDEA biogenic C=CCN1CCC(NC(=O)N2CCN(C(=O)c3ccccn3)CC2)CC1 171738503 VBKCLFPLDPURPK-UHFFFAOYSA-N 357.458 1.199 30 50 FDEA COc1ccc(OCC(=O)O/N=C(\N)c2ccc(OC)c(OC)c2)cc1 4725353 PTLBCWVKKBWJRL-UHFFFAOYSA-N 360.366 1.955 30 50 FDEA C=CCN(C(=O)COc1ccc(C(=O)CC)cc1)[C@H]1CCS(=O)(=O)C1 55403933 VPMLCEWSCCMVIC-HNNXBMFYSA-N 365.451 1.860 30 50 FDEA C=CCN1C[C@@H](C(=O)N2CCC(n3c(O)nc4ccccc43)CC2)CC1=O 820474782 FLIQGCGQGBYSBP-AWEZNQCLSA-N 368.437 1.940 30 50 FDEA C=C1[C@@H](O)[C@H]2[C@@H](O)[C@@H](C)C[C@]2(O)C(=O)C(C)=C[C@@H]2[C@H](C[C@H]1O)C2(C)C 1082828313 NVDZRSWQWPPKAI-ZVCSVYGASA-N 350.455 1.204 30 50 FDEA biogenic N#Cc1ccc(O[C@H]2COCC[C@@H]2NC(=O)c2cnc(O)cc2O)cc1 1565515818 OQTXNCNNQQNMJG-HOCLYGCPSA-N 355.350 1.331 30 50 FDEA CNC(=O)c1ccn([C@@H]2CCCN(CCOc3cccc(C#N)c3)C2)n1 275521672 BNBYJWAMZNDMFJ-MRXNPFEDSA-N 353.426 1.830 30 50 FDEA C=CCc1cc(CN2C[C@H](CS(=O)(=O)N(C)C)[C@@H](O)C2)ccc1OC 1616070913 KFTYUWRRSYSSFJ-SJORKVTESA-N 368.499 1.108 30 50 FDEA C[C@H]1C=C[C@H](C)[C@@](C)(COS(C)(=O)=O)[C@@]1(C)COS(C)(=O)=O 101138288 BUZPJGURRBPVME-XDQVBPFNSA-N 354.490 1.793 30 50 FDEA CN1CCN(c2cccc(C(=O)Nc3nc4ccc(C#N)cc4[nH]3)n2)CC1 2325860106 XTNPIWVAHULNAK-UHFFFAOYSA-N 361.409 1.834 30 50 FDEA CCOc1cc(/C=N/N=C2\NC(=O)[C@H](CC(=O)O)S2)ccc1OC 4802375 NBKBSBIUCMZRND-WIJRQFRKSA-N 351.384 1.490 30 50 FDEA COc1cnc(N=C(O)N2CCC[C@@H](N3CCCS3(=O)=O)C2)s1 329240702 MWFXCVDFOWKLSF-SNVBAGLBSA-N 360.461 1.197 30 50 FDEA Cc1cc(C(=O)N[C@@H]2CCN(c3nc(C(C)C)ccc3C#N)C[C@H]2O)no1 299777240 BQTMVOWYJFWASL-NVXWUHKLSA-N 369.425 1.743 30 50 FDEA CC(=O)NCc1cc(O[C@@H]2CCN(c3ccc(C#N)c(C)n3)C2)ccn1 886068582 JDMATNPFEBEPFA-GOSISDBHSA-N 351.410 1.951 30 50 FDEA CCc1nsc(N2CCN(C(=O)Nc3cc(C)n(CCC#N)n3)CC2)n1 272087132 MOLFOLVOIFFVOL-UHFFFAOYSA-N 374.474 1.873 30 50 FDEA Cc1cc(C[C@@H]2CN(C(=O)c3cccc(C#CC(C)(C)O)c3)C[C@@H]2O)n[nH]1 1704311639 DPOONWCQRYYWGO-MJGOQNOKSA-N 367.449 1.516 30 50 FDEA CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@]12C(=O)Nc1ccccc12 4025419 COEZGGSAVVOELU-LJQANCHMSA-N 354.362 1.647 30 50 FDEA biogenic Cc1cc(=O)n2c3ccccc3n(C[C@@H](O)CN3CCOCC3)c2c1C#N 20481490 KFGWRNFKYNDNAM-HNNXBMFYSA-N 366.421 1.127 30 50 FDEA 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)CO 253498260 OIGNJSKKLXVSLS-LHXCVJCSSA-N 360.450 1.558 30 50 FDEA in-vitro C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2[C@H](O)C[C@]2(C=O)[C@H](C(=O)CO)CC[C@H]12 253495741 PQSUYGKTWSAVDQ-DNWZOHJTSA-N 360.450 1.846 30 50 FDEA N#Cc1ccc(S(=O)(=O)NCCN2CCC[C@@H](CO)C2)c(Cl)c1 670458318 LFXCBMFDEZZYTG-CYBMUJFWSA-N 357.863 1.194 30 50 FDEA C[C@H]1C[C@]1(C#N)C(=O)N1CCC(c2nccc(N3CCOCC3)n2)CC1 952891563 GDFNIOXHTJZVRO-IFXJQAMLSA-N 355.442 1.569 30 50 FDEA C#CCN(C)CCCNC(=O)N1CC(C)(C)[C@@H]1c1nccn1CCOC 952891885 JYEZRFRSLJNVAW-INIZCTEOSA-N 361.490 1.577 30 50 FDEA C#CCCC1(CCNC(=O)[C@H](N)Cc2nc[nH]c2Br)N=N1 2325901059 RZYJAVOHFJLXAQ-SECBINFHSA-N 353.224 1.124 30 50 FDEA C=CCN1CC[C@]2(CCC1=O)CN(c1ncnc3[nH]cnc13)CCN2C 107420080 JUSQOQJJWMPCFG-GOSISDBHSA-N 355.446 1.042 30 50 FDEA O=c1cc(N2CCC2)cnn1[C@@H]1CCCN(CC(O)=Nc2nccs2)C1 328605662 OOTKMADKIUWNJZ-CYBMUJFWSA-N 374.470 1.835 30 50 FDEA O=C(NC[C@H]1CCCN(Cc2ccc(C#CCO)s2)C1)c1ccnnc1 828644158 BVWKDLCMNUXPNS-OAHLLOKOSA-N 370.478 1.524 30 50 FDEA C=CC(=O)N1CCC(C(=O)N2CC[C@H](Nc3cccc(C#N)c3)C2)CC1 1875366048 BDWBAKVMCUPYBW-SFHVURJKSA-N 352.438 1.996 30 50 FDEA N#Cc1ccc(C[C@H]2NC(=O)[C@H](Cc3ccccc3Cl)NC2=O)cc1 2325868378 XWTDFYQPULYKCF-SJORKVTESA-N 353.809 1.980 30 50 FDEA Cc1c(C#N)c2ccccc2n1CC(=O)N[C@@H]1COCC[C@@H]1OCCO 220330179 BUACWMMOVDVJBH-AEFFLSMTSA-N 357.410 1.104 30 50 FDEA O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1cc([N+](=O)[O-])ccc1O)[C@@H]1C[C@@H]31 252428660 SKYKGDXCMYRMOX-XGAQNMSBSA-N 353.334 1.687 30 50 FDEA O=C(N[C@H]1CCN(Cc2ccc(C#CCO)s2)C[C@@H]1O)c1ccccc1 1565509045 CEXOCUOCCVCPMY-OALUTQOASA-N 370.474 1.457 30 50 FDEA C#CCCC1(CCNC(=O)c2nn(C)cc2CN2CC[C@H](OC)C2)N=N1 2325891402 DSIQIBJOFCQDEA-HNNXBMFYSA-N 358.446 1.336 30 50 FDEA NC(=O)c1ncn([C@@H]2CCCN(/C(O)=N/CC[C@H]3C[C@H]4CC[C@H]3C4)C2)n1 330322096 GPDJZFZNKAOFFU-ZQDZILKHSA-N 360.462 1.754 30 50 FDEA COCCN(C)CCN1CC2(CCN(c3ncccc3C#N)CC2)OC1=O 77358536 AQNADXHGVTZICF-UHFFFAOYSA-N 373.457 1.323 30 50 FDEA CC1(C)OB(c2ccc(S(N)(=O)=O)c(C(F)(F)F)c2)OC1(C)C 206187718 ASVCPGASCQEZNP-UHFFFAOYSA-N 351.155 1.652 30 50 FDEA N#Cc1cnc(N2CCN(S(=O)(=O)Cc3ccon3)CC2)c(Cl)c1 266203864 DZRRPVVWJLMZHT-UHFFFAOYSA-N 367.818 1.247 30 50 FDEA C=CCc1cc(CN2C[C@H]3C(=O)N(CC)C[C@@]3(C(=O)O)C2)ccc1OC 72476225 OSTREIQBVOFZCP-JXFKEZNVSA-N 358.438 1.789 30 50 FDEA CN(C)Cc1nnc([C@@H]2CCCN(C(=O)c3ccccc3C#N)C2)n1C 77321761 GSCSWNOJEXZTRR-OAHLLOKOSA-N 352.442 1.768 30 50 FDEA C=CCc1c(C)nc(N)nc1N1CCC2(CC[C@@H](CNC(C)=O)O2)CC1 95384261 NXVZQHYQUUIRGT-HNNXBMFYSA-N 359.474 1.750 30 50 FDEA O=C(NC[C@@H]1CCCN(Cc2ccc(C#CCO)s2)C1)c1ccnnc1 828644157 BVWKDLCMNUXPNS-HNNXBMFYSA-N 370.478 1.524 30 50 FDEA COc1ccc(/C(N)=N/OC(=O)CN2C(=O)c3ccccc3C2=O)cc1 5065431 GXWKWLWMEZPZFR-UHFFFAOYSA-N 353.334 1.155 30 50 FDEA C=CCNC(=O)N1CCC[C@H](CNC(=O)COc2ccccc2OC)C1 12057601 DDQYAZNGBWKOIW-OAHLLOKOSA-N 361.442 1.798 30 50 FDEA C#CCCC1(CCC(=O)NCCN2c3ccccc3NS2(=O)=O)N=N1 1875382295 XGPQDLKBPLDZTP-UHFFFAOYSA-N 361.427 1.635 30 50 FDEA N#Cc1ccc(S(=O)(=O)N[C@@H]2CCCn3ncnc32)cc1C(F)(F)F 176744077 JPMICLVEPONQCL-GFCCVEGCSA-N 371.344 1.982 30 50 FDEA CN1CCN(C(=O)C(=NNc2cccc(Cl)c2Cl)C(N)=S)CC1 254880259 XUZUUTKFPMPSAB-UHFFFAOYSA-N 374.297 1.821 30 50 FDEA C[C@@H]1C[C@]1(C#N)C(=O)N1CCC(c2nccc(N3CCOCC3)n2)CC1 952891562 GDFNIOXHTJZVRO-AUUYWEPGSA-N 355.442 1.569 30 50 FDEA N#Cc1cnc(N2CC[C@H](CNC(=O)[C@@H]3C[C@H]3F)C(F)(F)CC2)cn1 1875408008 MMFWHWBWJKFDTI-RAIGVLPGSA-N 353.348 1.674 30 50 FDEA Cc1cccnc1OC1CCN(S(=O)(=O)c2cncc(C#N)c2)CC1 416478107 YOLWLMXHEWQSPU-UHFFFAOYSA-N 358.423 1.889 30 50 FDEA CCOc1cc([C@@H]2NC(=S)NC(C)=C2C(C)=O)ccc1OCC(N)=O 5652020 OYSUNLYLEZZOIQ-INIZCTEOSA-N 363.439 1.331 30 50 FDEA Cc1[nH]c(=O)c(C#N)cc1C(=O)N1CC[C@@](O)(C2CCOCC2)[C@H](C)C1 91914677 KIGKXBOAVRUWJB-BLVKFPJESA-N 359.426 1.195 30 50 FDEA Cc1ccc(S(=O)(=O)/N=C(\CN2CCOCC2)N2CCCCC2)cc1 19952153 VQFLLMIWPJGNQX-VHEBQXMUSA-N 365.499 1.900 30 50 FDEA C=CCn1c(CC(=O)Nc2ccc(C)cc2C)nnc1SCC(N)=O 8785523 WKEWOPRSXNGSHP-UHFFFAOYSA-N 359.455 1.840 30 50 FDEA C=CCNc1nc(CC)nc2c1CCN(C(=O)c1cn(C)nc1C)CC2 72453420 TZNITKXBNPQXDE-UHFFFAOYSA-N 354.458 1.920 30 50 FDEA N#Cc1ccc(O[C@@H]2COCC[C@H]2NC(=O)c2c[nH]c(=O)c(Cl)c2)cc1 220589096 LCMXJFYTEJSXAL-HZPDHXFCSA-N 373.796 1.866 30 50 FDEA COc1ccc(C(=O)N2CCN(c3ccccc3C#N)C(=O)C2)c(OC)n1 82099049 PMRHBIVSJXCAPE-UHFFFAOYSA-N 366.377 1.459 30 50 FDEA C#CCN(C)CCCNC(=O)N1CC(C)(C)[C@H]1c1nccn1CCOC 952891886 JYEZRFRSLJNVAW-MRXNPFEDSA-N 361.490 1.577 30 50 FDEA C=CCn1cc(C(=O)N(Cc2nccn2CC)[C@@H]2CC23CCNCC3)nn1 952887027 IJLMLARJPTXPIK-MRXNPFEDSA-N 369.473 1.465 30 50 FDEA C#CCCC1(CCNC(=O)[C@H](Cc2c[nH]c3ncccc23)NC(C)=O)N=N1 2325900729 HPTDXLZTCMXWHX-INIZCTEOSA-N 366.425 1.692 30 50 FDEA CCN1CCC[C@@H](CN(C)/C(O)=N/CCn2cccn2)[C@@H]1c1cnn(C)c1 328616644 BXICEFJPAWDUSC-FUHWJXTLSA-N 373.505 1.936 30 50 FDEA CN1CCN(S(=O)(=O)c2ccc(Cl)c(C#N)c2)C[C@H]1c1ncc[nH]1 328633370 SOMKTGURARGPAL-AWEZNQCLSA-N 365.846 1.612 30 50 FDEA N#Cc1ccc(S(=O)(=O)N2CCn3nc(CO)cc3C2)c(Cl)c1 217150344 SFAVRBKKGHWFEF-UHFFFAOYSA-N 352.803 1.105 30 50 FDEA Cn1cc([C@H]2CS(=O)(=O)CCN2Cc2ccc(Cl)cc2C#N)cn1 285267770 JKTCPLXWSKGSNW-MRXNPFEDSA-N 364.858 1.917 30 50 FDEA O=C(C#CC1CC1)NCc1c[nH]nc1[C@@H]1CCN(c2ncc(F)cn2)C1 952890367 ZEUHNRQUZVPZGB-CYBMUJFWSA-N 354.389 1.362 30 50 FDEA C=C(C)CNC(=O)C[C@@H]1COc2ccc(C(=O)N3CCOCC3)cc2N1C 67691909 MEVREFTVBINDMK-MRXNPFEDSA-N 373.453 1.439 30 50 FDEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(=O)C[C@@H]2c1cccc([N+](=O)[O-])c1 17073901 CFUJJKPIHVSIKF-UAKXVISKSA-N 358.350 1.851 30 50 FDEA O=C1Nc2ccccc2/C1=C1/Nc2ccccc2/C1=N\OCC[C@@H](O)CO 44681972 RKUMZEVCWKZXFV-YOCZKUTFSA-N 365.389 1.940 30 50 FDEA in-vivo Cc1nc(CNC(=O)N2CCCn3nc(C#N)cc3C2)nc2c1CCCC2 426624745 IGMMVKVKNLACRR-UHFFFAOYSA-N 365.441 1.848 30 50 FDEA C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2C(=O)C[C@]2(C)[C@@H]1CC[C@@]2(O)[C@H](O)CO 257345502 XBIDABJJGYNJTK-LKTXONSZSA-N 362.466 1.782 30 50 FDEA N#C[C@H]1CCCN(C(=O)Nc2ccc(OCC(=O)N3CCOCC3)cc2)C1 299785749 NKBXYKYUKUOXKS-OAHLLOKOSA-N 372.425 1.692 30 50 FDEA Cc1cnc(C#N)nc1N1CC[C@H]2[C@@H](CCCN2C(=O)[C@H]2C[C@@H](O)C2)C1 1875408185 QCHBHSFOXRYSNW-JONQDZQNSA-N 355.442 1.245 30 50 FDEA C#CCCC1(CCNC(=O)CCc2nc3ccccc3c(=O)n2C)N=N1 2325890918 CRPPQZPSOIWLGZ-UHFFFAOYSA-N 351.410 1.948 30 50 FDEA N#Cc1c(SCC(=O)NCc2ccccc2)sc2c(=O)[nH]c(O)nc12 4987702 XWDUFYNAGPTSMI-UHFFFAOYSA-N 372.431 1.970 30 50 FDEA Cc1nc(Cn2nnc(N=C(O)N3C[C@H](C)O[C@@H](C4CC4)C3)c2C)no1 329141214 UDKVFKOIGFDOAP-TVQRCGJNSA-N 361.406 1.371 30 50 FDEA N#C[C@@H]1N(C(=O)[C@@H]2CC(=O)N(CC(F)(F)F)C2)CCC[C@]12CCCCO2 329837730 ILTRJQNZTJRAIB-DVOMOZLQSA-N 373.375 1.851 30 50 FDEA C=CCNC(=O)[C@@H](C)N1CCCN(C(=O)COc2cccc(C)c2)CC1 1772712304 NMCUVOXFIVOJGF-QGZVFWFLSA-N 359.470 1.599 30 50 FDEA CC#CCN(Cc1ccco1)C(=O)C[C@@H]1C(=O)NCCN1CCC(C)C 12439447 LYXDPZFTYIKBQM-GOSISDBHSA-N 359.470 1.868 30 50 FDEA C[C@@H]1CN(/C(O)=N/CC2(c3ccccn3)CCC2)C[C@@H](C)S1(=O)=O 329644943 DIFLQBWWQOSTSK-ZIAGYGMSSA-N 351.472 1.925 30 50 FDEA CC(C)CNC(O)=C1C=CC(=NC(=O)N[C@@H]2CCS(=O)(=O)C2)C=C1 334158008 HSTGRSOKPVOUHL-CQSZACIVSA-N 353.444 1.465 30 50 FDEA Cc1cnccc1CNC(=O)N1CCN(c2nccnc2C#N)C[C@@H]1C 188294854 BROOGQNUMYUYHR-AWEZNQCLSA-N 351.414 1.472 30 50 FDEA N#Cc1cc(S(=O)(=O)NC[C@@H]2CCc3nccn3C2)ccc1Cl 328634519 UBIDYNHSWUWBTL-NSHDSACASA-N 350.831 1.949 30 50 FDEA CC(=O)N1CCN(c2cccc(NS(=O)(=O)c3ccc(C#N)o3)c2)CC1 288310263 TWYFGAUCTXPDHJ-UHFFFAOYSA-N 374.422 1.621 30 50 FDEA Cc1cc(C)c(C#N)c(N2C[C@@H]3CC[C@H](C2)N(CC(=O)N(C)C)C3=O)n1 91829648 XIZDJZUQIKVSTN-LSDHHAIUSA-N 355.442 1.086 30 50 FDEA CC(C)(C#N)C(=O)NC1CC(CNC(=O)C2(n3ccnc3)CCCC2)C1 2325851154 QGVPZFMVRAEOIM-UHFFFAOYSA-N 357.458 1.713 30 50 FDEA N#C[C@H]1C(=O)N=C2NC(N3CCCCC3)=NC(O)=C2[C@@H]1c1cccnc1 57531198 KITLSNSDVATFGU-CHWSQXEVSA-N 350.382 1.458 30 50 FDEA N#Cc1cc(F)c(S(=O)(=O)NC[C@@H](O)C2CC2)cc1Br 289160487 NWWTXEJJAHUNBO-LLVKDONJSA-N 363.208 1.509 30 50 FDEA Cc1[nH]c(=O)c(C#N)cc1C(=O)N[C@H](Cc1ccccn1)[C@H]1C[C@H](O)C1 222680054 GVCCIMMAWMVVMG-ISTRZQFTSA-N 352.394 1.062 30 50 FDEA CCN1CC[C@]2(CCC1=O)CN(C(=O)c1ccccc1C#N)CCN2C 95375096 RUPOHHXBMSWVHN-HXUWFJFHSA-N 354.454 1.717 30 50 FDEA NC(=S)N/N=C1\C(=O)N(CC(=O)Nc2ccccc2)c2ccccc21 100423374 GSQXLUBUNJFODJ-HKWRFOASSA-N 353.407 1.209 30 50 FDEA C=C(C)COc1ccccc1CNC[C@H]1CN(S(C)(=O)=O)CCO1 55061105 CFVDVQWYPMQPDY-INIZCTEOSA-N 354.472 1.392 30 50 FDEA COCCN1C(=O)C[C@@H](CNc2ncccc2C#N)[C@@H]1c1cnn(C)c1 275239607 FIUUPQDGOCYQQO-WMLDXEAASA-N 354.414 1.335 30 50 FDEA C=CCN1CC[C@]2(CCC1=O)CN(Cc1nncn1C(C)C)CCN2C 107410317 ISGBXFJJPPHZPC-LJQANCHMSA-N 360.506 1.544 30 50 FDEA Cc1c(C(=O)N2CCC[C@H](C(=O)c3nccn3C)C2)cnc(O)c1C#N 77340528 IOSUIXTXAVKDKZ-LBPRGKRZSA-N 353.382 1.436 30 50 FDEA CC(C)c1ccc(C#N)c(N[C@@H]2COC[C@H]2CS(=O)(=O)N(C)C)n1 1704314464 RIWFYUPKSPNPJO-DZGCQCFKSA-N 352.460 1.395 30 50 FDEA COc1ccc(Cc2ncc3c(n2)CN(c2ncc(C#N)c(N)n2)C3)cc1 67789700 KAWUPCGLNDIPLN-UHFFFAOYSA-N 359.393 1.840 30 50 FDEA CS(=O)(=O)C1(C/N=C(/O)N2CCOC[C@@H]2[C@@H]2CCC[C@H]2O)CCCC1 329715878 VPSYXWXBCIYOOJ-RRFJBIMHSA-N 374.503 1.120 30 50 FDEA CNc1ncc(C(=O)N[C@@H]2CCOC[C@H]2Oc2ccc(C#N)cc2)cn1 223463293 WGDRJABLLAWCBG-HZPDHXFCSA-N 353.382 1.356 30 50 FDEA C=CCN1CC[C@@]2(CCC1=O)CN(C(=O)c1ccn(CC)n1)CCN2C 91562902 JCHABHWKSPVBNV-IBGZPJMESA-N 359.474 1.228 30 50 FDEA C[C@@H]1C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]34O[C@H]4C[C@@]2(C)[C@@]1(O)C(=O)CO 257356127 GBDXNHBVYAMODG-PMOUZVFASA-N 372.461 1.964 30 50 FDEA N#Cc1nccc(NC2(CNC(=O)c3ccnn3[C@@H]3CC3(F)F)CC2)n1 1875408486 XUMJRXZJBWISPE-LLVKDONJSA-N 359.340 1.499 30 50 FDEA Cc1nc(O)c(C#N)cc1C(=O)N[C@H]1CCOC[C@@H]1Oc1ccccn1 1565511723 YLIYCTXQLVRIRC-GJZGRUSLSA-N 354.366 1.329 30 50 FDEA C=CCN1C[C@H]2CN(C(=O)c3ccc(COC)s3)C[C@@]2(C(=O)O)C1 1565528429 NEJSMBQRHXUDTH-SJCJKPOMSA-N 350.440 1.539 30 50 FDEA COC(=O)[C@H](COS(=O)(=O)c1ccc(C)cc1)/N=C(\O)OC(C)(C)C 2382649 VVBLIPVUGGNLGW-ZDUSSCGKSA-N 373.427 1.971 30 50 FDEA COC[C@H](C)N/C(N)=N/CCNC(=O)c1ccc(Br)cc1 264120780 USTMWOJSDCSXRI-JTQLQIEISA-N 357.252 1.118 30 50 FDEA CS(=O)(=O)OC[C@]12CC=CC[C@@]1(COS(C)(=O)=O)CC1(CC1)C2 101139280 SPJACEHCMGQEQI-GASCZTMLSA-N 364.485 1.836 30 50 FDEA CCCc1cc(NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)n(C)n1 179681530 GATQIFQHPOIMJA-UHFFFAOYSA-N 353.430 1.993 30 50 FDEA CCc1nnc([C@@H]2CN(S(=O)(=O)Cc3cccc(C#N)c3)CCO2)o1 275228359 CVTTWDKCMDIKSP-AWEZNQCLSA-N 362.411 1.407 30 50 FDEA C#C[C@H](NS(=O)(=O)c1cc(C(=O)OC)ccc1Cl)[C@H]1CCOC1 170616420 RSGVUQSKXWEOJI-AAEUAGOBSA-N 357.815 1.443 30 50 FDEA N#Cc1ccc(CCC(=O)N2CCC([C@H]3OCC[C@@H]3C(N)=O)CC2)cc1 408473861 NJMXTVHBBNPIFN-PKOBYXMFSA-N 355.438 1.620 30 50 FDEA C[C@@H](OCCCNS(=O)(=O)N1CCO[C@H](C#N)C1)c1ccccc1 225704088 JBZUYZIDQINWIU-GDBMZVCRSA-N 353.444 1.213 30 50 FDEA COc1cc([C@@H]2NC(=S)NC(C)=C2C(C)=O)ccc1O[C@H](C)C(=O)O 5027735 HGIPQVZBQCEDCA-BMIGLBTASA-N 364.423 1.929 30 50 FDEA CN(Cc1cnccn1)/C(O)=N/C1CCN(S(=O)(=O)C(C)(C)C)CC1 330269689 SEVVMQNYLBPJCS-UHFFFAOYSA-N 369.491 1.415 30 50 FDEA N#Cc1cccnc1N1CC(N2CCO[C@@H](c3nc(C4CC4)no3)C2)C1 952848924 BDYZLILTNKZSFR-OAHLLOKOSA-N 352.398 1.476 30 50 FDEA C=CCN1C[C@]2(C(=O)O)CN(c3nc(-c4ccccc4)no3)C[C@@H]2C1=O 212081877 MJZXRNGNGHHABY-ACJLOTCBSA-N 354.366 1.272 30 50 FDEA C=CCS(=O)(=O)N1C[C@H]2[C@@H](C1)OC(=O)N2CCc1cccc(Cl)c1 11879136 NHBBUJPCEYDZAX-LSDHHAIUSA-N 370.858 1.903 30 50 FDEA C#CCN(CC=C)C(=O)C[C@H]1C(=O)NCCN1CCCc1ccccc1 12706832 MUVUSQYBORBBBI-IBGZPJMESA-N 353.466 1.458 30 50 FDEA COC(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@@]1(C#N)CC12CCOCC2 2325767231 GCNCBVCXZYFUQR-UZLBHIALSA-N 354.406 1.823 30 50 FDEA C#CCCC1(CCNC(=O)C2CCN(c3cccc(C(N)=O)n3)CC2)N=N1 2325893660 POBJTAOAQURQSB-UHFFFAOYSA-N 368.441 1.479 30 50 FDEA N#Cc1c[nH]c(C(=O)N2CC[C@@]34OC[C@@H](c5ccccc5)N3C(=O)C[C@@H]24)c1 1857730137 KCBYORNMCMVSPB-QKLQHJQFSA-N 362.389 1.801 30 50 FDEA Cc1cc(NC(=O)N2CC[C@@]3(C2)NC(=O)N(C)C3=O)c(C#N)cc1N(C)C 417127851 HCTQWWHCOHSGCQ-SFHVURJKSA-N 370.413 1.091 30 50 FDEA N#Cc1c(CN2CCC[C@H](C(=O)N3CCOCC3)C2)cn2ccccc12 247659292 RHOKTZTVGLKXDH-INIZCTEOSA-N 352.438 1.882 30 50 FDEA C[C@@H](O)Cc1cn(CC2CCN(C(=O)c3cccc(C#N)c3)CC2)nn1 23231406 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C#CCCC1(CCC(=O)N(C)CC2=Nc3ccccc3S(=O)(=O)N2)N=N1 1875368617 FZULJTBVBIJEOF-UHFFFAOYSA-N 373.438 1.823 30 50 FDEA Cc1c(C(=O)N2CCCN(c3nccnc3C#N)CC2)cnc2ccnn12 1772810994 QSTQIIIJVXXBMV-UHFFFAOYSA-N 362.397 1.052 30 50 FDEA CC[C@@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O 1873106 XQPVVBMUTQVELT-MLGOLLRUSA-N 362.382 1.935 30 50 FDEA O=C(OCc1ccc([N+](=O)[O-])cc1)ON1C(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O 100012605 JQPBWZAECBQIKQ-ZMJPVWNMSA-N 358.306 1.970 30 50 FDEA C[C@@H]1O[C@H](C)C[C@@H]1CNC(=O)N1CCN(c2nccnc2C#N)C[C@H]1C 331851986 HWKDHELUHCDKIY-APIJFGDWSA-N 358.446 1.382 30 50 FDEA C[C@H](CO[C@@H]1CCOC1)NC(=O)N1CCN(c2ccccc2C#N)CC1 128176383 HNBYBFUWADZVKE-NVXWUHKLSA-N 358.442 1.584 30 50 FDEA C=CCN1C[C@@]2(C(=O)O)CN(Cc3ccc(OC)c(C)c3OC)C[C@H]2C1=O 77504054 XXDIGBWGYBFXGY-YWZLYKJASA-N 374.437 1.543 30 50 FDEA N#Cc1ccc(CN2CC[C@H](NC(=O)c3ccc4nccn4c3)C2=O)cc1 191078906 HYTWNLOSZXVNRD-KRWDZBQOSA-N 359.389 1.737 30 50 FDEA CN(C)Cc1cc(C/N=C(/O)N2CC[C@@H](S(C)(=O)=O)C2)ccc1F 330433502 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328592588 LACILHFSHQNZER-ZBFHGGJFSA-N 369.487 1.344 30 50 FDEA Cc1cc(N2CC[C@@](O)(CN3CCOCC3)C(C)(C)C2)nc(C)c1C#N 91657297 RPUMNMLLVZBDCV-HXUWFJFHSA-N 358.486 1.870 30 50 FDEA N#CCc1ccc(C(=O)N2CCC(C[C@H]3OCC[C@H]3C(N)=O)CC2)cc1 952886270 KXZITXBCHWLREA-QZTJIDSGSA-N 355.438 1.885 30 50 FDEA O=C(NC1CCC1)[C@]12COC[C@H]1CN(Cc1cc(C#CCO)cs1)C2 1857696316 VVSJQROAHMYCBU-DNVCBOLYSA-N 360.479 1.209 30 50 FDEA Cc1ccn(CC(=O)NCC2(N3CCOCC3)CCCCC2)c(=O)c1C#N 163795230 CWPBUWMHXNWZJM-UHFFFAOYSA-N 372.469 1.180 30 50 FDEA C#CCCC1(CCC(=O)NC2(c3ccnc(S(C)(=O)=O)n3)CC2)N=N1 1875321579 NOIBGUQKGODKNB-UHFFFAOYSA-N 361.427 1.341 30 50 FDEA N#C[C@@H]1CNCC12CC(C(=O)N1CCN(c3cc(C4CC4)[nH]n3)CC1)C2 884320155 LRQQCKJBTWTNKM-XAUUPUKJSA-N 354.458 1.075 30 50 FDEA C#CCCC1(CCC(=O)NCc2nn3c(=O)c(F)c(C)nc3s2)N=N1 2325900754 IGRBMZMKZHIMAP-UHFFFAOYSA-N 362.390 1.570 30 50 FDEA CC1(C)CC(=O)C([C@@H](C2=C(O)CC(C)(C)CC2=O)[C@H](O)CO)C(=O)C1 100006615 FWHOAFPFQCIKGL-PBHICJAKSA-N 352.427 1.731 30 50 FDEA COc1nc2ccn(Cc3noc([C@@H]4CCCO4)n3)c(=O)c2cc1C#N 67677790 GEWTUSWCRAOIQY-ZDUSSCGKSA-N 353.338 1.560 30 50 FDEA CCn1ccnc(N2CCC(/N=C(/O)c3cnc(C)nc3C)CC2)c1=O 328651061 VUVURKBBTBKPNJ-UHFFFAOYSA-N 356.430 1.644 30 50 FDEA Cc1nsc(N2CCN(C(=O)[C@@H]3CCn4ccnc4C3)CC2)c1C#N 329653568 LHQSTOUIYKGNGJ-CYBMUJFWSA-N 356.455 1.431 30 50 FDEA CC(C)CN1CCN(S(=O)(=O)c2cccc(C#N)c2)C[C@@H]1CCO 952982287 WHXSJDUVIJOEOP-INIZCTEOSA-N 351.472 1.272 30 50 FDEA COC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@]1(C#N)CC12CCOCC2 2325767228 GCNCBVCXZYFUQR-JXFKEZNVSA-N 354.406 1.823 30 50 FDEA CC(=O)NC[C@@H]1CCCN(S(=O)(=O)c2ccc(C#N)cc2Cl)C1 183571660 FXWUIQVCEWBSPL-ZDUSSCGKSA-N 355.847 1.748 30 50 FDEA CC(C)C(=O)N1CCn2nc(CNC(=O)N3CCC(C#N)CC3)cc2C1 534637039 UIUSTEXPWCMUTP-UHFFFAOYSA-N 358.446 1.326 30 50 FDEA N#Cc1cnc(N2CC[C@H](CNC(=O)[C@@H]3C[C@@H]3F)C(F)(F)CC2)cn1 1875408009 MMFWHWBWJKFDTI-RTXFEEFZSA-N 353.348 1.674 30 50 FDEA C#CCCC1(CCC(=O)N[C@H]2CCC(=O)N(C)[C@@H]2c2nccn2C)N=N1 952876343 NPYYACVVPCDGFI-BBRMVZONSA-N 356.430 1.554 30 50 FDEA N#Cc1ccccc1N1CCN(C(=O)COc2cccc(F)c2)CC1=O 82148349 PQRLVSRLOYYQEH-UHFFFAOYSA-N 353.353 1.952 30 50 FDEA C[C@@H]1CN(c2ccccc2C#N)C(=O)CN1Cc1cc(=O)n2ccccc2n1 426372521 VITGLKMCOIJSDQ-OAHLLOKOSA-N 373.416 1.803 30 50 FDEA CC(C)[C@H]1CN(CC(=O)N2CCOCC2)C[C@@H]1Nc1cccc(C#N)n1 91526206 QJXSHVMLNBTQNE-SJORKVTESA-N 357.458 1.180 30 50 FDEA COc1nc(C)nc(N/C(O)=N\S(=O)(=O)c2ccccc2Cl)n1 902231 VJYIFXVZLXQVHO-UHFFFAOYSA-N 357.779 1.557 30 50 FDEA biogenic,in-vitro N#Cc1c2c(c(N3CCN(CCO)CC3)n3c1nc1ccccc13)CCC2 19594242 JWDWPVKIZUBQFD-UHFFFAOYSA-N 361.449 1.962 30 50 FDEA C#CCCC1(CCC(=O)N2C[C@@H](C)[C@@H](N3CCCN(C(C)=O)CC3)C2)N=N1 2325892489 OXQFHMTVQSGLBV-AEFFLSMTSA-N 373.501 1.743 30 50 FDEA CCN1C(=O)/C(=C/c2ccc(NC(C)=O)cc2)SC1=Nn1cnnc1 252427969 MDVUXDKWTXTFDS-CLFJUMGRSA-N 356.411 1.992 30 50 FDEA N#Cc1ccc(S(=O)(=O)NCCCN2CCC[C@H](CO)C2)c(Cl)c1 670455582 DNFKEKDGGDKDCX-AWEZNQCLSA-N 371.890 1.584 30 50 FDEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(=O)C[C@@H]2c1ccc2c(c1)OCO2 13519181 UXEIMEAPZOWINK-ZXLZKYRFSA-N 357.362 1.671 30 50 FDEA C[C@@H](CF)C(=O)N1CCN(c2ncc(C#N)cc2Br)CC1 2325867245 PLNMDNUJXINNFB-JTQLQIEISA-N 355.211 1.970 30 50 FDEA C#CCCC1(CCNC(=O)c2ccccc2NC(=O)c2nc[nH]n2)N=N1 2325887292 CUDLNGLXLINWEX-UHFFFAOYSA-N 351.370 1.752 30 50 FDEA C=CCNC(=O)CSc1nnc(Cn2ccc(C)n2)n1CCCOC 2794100 LSSFQFXWXVJYKU-UHFFFAOYSA-N 364.475 1.262 30 50 FDEA Cn1nccc1[C@H](O)c1cc2n(n1)CCCN(Cc1ccccc1C#N)C2 220570758 KUGJRALNPDVMQF-HXUWFJFHSA-N 362.437 1.976 30 50 FDEA CC(=O)[C@@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@@H](O)C[C@]4(C)[C@@H]3CC[C@]12C 1848443808 VNLQNGYIXVTQRR-HGPHERPOSA-N 362.466 1.780 30 50 FDEA COCCN1CCC[C@@]2(CCN(C(=O)c3cc(C#N)c(O)nc3C)C2)C1=O 91847533 NSKCUDFWFLBIKN-IBGZPJMESA-N 372.425 1.068 30 50 FDEA CC1(C)OB(c2ccc(S(=O)(=O)N3CCSCC3)cc2)OC1(C)C 208396697 UWDFBRIMQOAEOC-UHFFFAOYSA-N 369.317 1.723 30 50 FDEA Cc1ccc(S(=O)(=O)Nc2cc3c(cc2C#N)OCO3)cc1C(N)=O 1421127 PROJPCYPPZXISH-UHFFFAOYSA-N 359.363 1.495 30 50 FDEA C#CCCC1(CCNC(=O)[C@@H](C)NC(=O)c2n[nH]c3ccccc23)N=N1 2325887358 KHARCWRMGKPVSE-GFCCVEGCSA-N 352.398 1.763 30 50 FDEA Cn1cc(CN2CCC[C@H](NS(=O)(=O)c3ccccc3)C2)cc1C#N 365269550 RQZRJUPGWWGXLQ-INIZCTEOSA-N 358.467 1.840 30 50 FDEA C=CCN1C[C@@H](C(=O)N2CCc3c(nc(C)nc3N3CCCC3)C2)CC1=O 71757049 ZSQVENCEXINLJX-HNNXBMFYSA-N 369.469 1.304 30 50 FDEA CC(C)(O)C#Cc1ccc(C(=O)N2CCNC(=O)[C@H]2c2cccc(F)c2)o1 952967796 MPPQEVBUXIIMPB-QGZVFWFLSA-N 370.380 1.854 30 50 FDEA CC(C)Cn1c(N/N=C/c2cccc(O)c2)nc2c1c(=O)[nH]c(=O)n2C 4095272 CTEBPSMTKMAAKP-QGMBQPNBSA-N 356.386 1.231 30 50 FDEA C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]34O[C@H]4C[C@]2(C)[C@@]1(O)C(=O)CO 118914197 GBDXNHBVYAMODG-RNGLRLRGSA-N 372.461 1.964 30 50 FDEA in-vitro Cn1c(=O)n(C)c2cc(NC(=O)CSc3ncccc3C#N)ccc21 9295631 YVVBZYSMIZVDEC-UHFFFAOYSA-N 353.407 1.874 30 50 FDEA CCNC(=O)CN1CCN(C(=O)CC2=C(c3ccccc3)CCC2=O)CC1 92046949 PZYPFTYIXCQEAD-UHFFFAOYSA-N 369.465 1.474 30 50 FDEA CCOc1cc([C@H]2NC(=S)NC(C)=C2C(C)=O)ccc1OCC(N)=O 5652019 OYSUNLYLEZZOIQ-MRXNPFEDSA-N 363.439 1.331 30 50 FDEA C=CCn1c(-n2nc(C)c(C)c2C)nc2c1c(=O)n(CC(=C)C)c(=O)n2C 12518283 NHMWDNZGNWJMRO-UHFFFAOYSA-N 368.441 1.770 30 50 FDEA C[C@@H]1C[C@@H]1N1C[C@H](/N=C(/O)[C@@H](c2ccccc2)N2CCN(C)CC2)CC1=O 329822183 PYWPBLPPSJGXLS-PHXBYCTMSA-N 370.497 1.941 30 50 FDEA CN1CCN(S(=O)(=O)c2cncc(C#N)c2)C[C@H]1Cc1ccccc1 290099492 IOWHEWKAJREHFN-QGZVFWFLSA-N 356.451 1.501 30 50 FDEA Cc1c(CN2CCn3nc(CNc4cnccn4)cc3C2)cc(C#N)n1C 426720048 YUHXOWIKNDQKES-UHFFFAOYSA-N 362.441 1.820 30 50 FDEA COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CCC2)[C@@H]1c1ccccc1C 9483568 JHFICKCBNDCREY-INIZCTEOSA-N 366.417 1.958 30 50 FDEA N#Cc1ccccc1N1CCN([C@@H]2CCN(C3CCOCC3)C2=O)CC1 370057197 VMVXASYZZLLWRV-LJQANCHMSA-N 354.454 1.460 30 50 FDEA CCC[C@@H]1CN(C(=O)c2cc(F)cc(C#N)c2)C[C@H]1NS(C)(=O)=O 82134783 LJOTYYQZROOJQI-IUODEOHRSA-N 353.419 1.487 30 50 FDEA O=C(N=C1C=CC(=C(O)N=c2cc[nH]cc2)C=C1)N[C@@H]1CCS(=O)(=O)C1 334158225 YUEJWQDEEKTZHP-OAHLLOKOSA-N 374.422 1.149 30 50 FDEA N#Cc1ccc(CN2C[C@@H]3COCC[C@@]3(C(=O)N3CCOCC3)C2)cc1 888101156 JZDNMNZWVIFDJM-UYAOXDASSA-N 355.438 1.256 30 50 FDEA COC(=O)CNC(=O)c1cn(CCC#N)nc1-c1ccc([N+](=O)[O-])cc1 5050434 JMHCPCNEDOFMIX-UHFFFAOYSA-N 357.326 1.275 30 50 FDEA O=C(C#Cc1ccc(Br)cc1)NCCN1C(=O)CCCC1=O 2325784804 KSFAFLRJMSTTFI-UHFFFAOYSA-N 363.211 1.456 30 50 FDEA N#CC1(c2ccccc2)CCN(C(=O)[C@@H]2CC3(CCNCC3)CN2)CC1 72122515 DQRBBJWXKGPAQE-SFHVURJKSA-N 352.482 1.802 30 50 FDEA CN(C)C[C@]1(CO)CCCN(S(=O)(=O)c2ccc(C#N)cc2Cl)C1 952973888 GSYQGMYXEJWUBE-MRXNPFEDSA-N 371.890 1.536 30 50 FDEA N#Cc1ccc(O[C@H]2COCC[C@@H]2NC(=O)C2(C#N)CCOCC2)cc1 1565505540 QNDKUAGXDRAYNB-IRXDYDNUSA-N 355.394 1.531 30 50 FDEA COC(=O)c1cc(CSc2nc(=O)n3ncc(C#N)c3[nH]2)c(C)s1 2325863675 SFBLBGBQHBVZRW-UHFFFAOYSA-N 361.408 1.738 30 50 FDEA N#C[C@@H]1[C@H](c2ccccc2F)[C@H](C(N)=O)C(=O)N[C@@]1(O)c1ccccc1 4832211 CYFKGDSREWZIMA-PSFFPDNBSA-N 353.353 1.126 30 50 FDEA C=CCN(CC=C)C(=O)C[C@@H]1C(=O)NCCN1Cc1ccc(F)c(F)c1 55060712 UGIGXBVVJZSBPN-QGZVFWFLSA-N 363.408 1.856 30 50 FDEA COCC(=O)N1CCC(C(=O)N2CCC(C#N)(c3ccccc3)CC2)CC1 95361804 UUICHPPKCXLZKO-UHFFFAOYSA-N 369.465 1.955 30 50 FDEA CNC(=O)[C@H]1CC(=O)N(C2CN(c3nc(C(C)(C)C)ccc3C#N)C2)C1 888098919 MYMKDBCBCHOLTN-ZDUSSCGKSA-N 355.442 1.034 30 50 FDEA CN(C[C@@H]1CN(C(O)=Nc2ccsc2)CCO1)c1nccn(C)c1=O 328627818 GOUWXISZVUJFLP-CYBMUJFWSA-N 363.443 1.225 30 50 FDEA Cn1cc(NC(=O)[C@@H]2CCN(c3ccc(C#N)cc3F)C2)cc1C(N)=O 286605362 BRIHEWXVSCEXCW-GFCCVEGCSA-N 355.373 1.600 30 50 FDEA COCCN1CCC[C@@H](C(=O)N2CCN(c3ccc(C#N)cc3)CC2)C1 97797757 RYQSRCBKAWVGAQ-GOSISDBHSA-N 356.470 1.565 30 50 FDEA N#Cc1ccc(O[C@H]2CCOC[C@@H]2NC(=O)CCc2cnccn2)cc1 1565510740 YQWLZOFFCOMBCW-ROUUACIJSA-N 352.394 1.634 30 50 FDEA C=CCOc1ccc(CN2CCC3(CC2)NCCNC3=O)c(OCC=C)c1 67881029 FGVUMWNPGRVOQP-UHFFFAOYSA-N 371.481 1.870 30 50 FDEA O=c1ncccn1Cc1cccc(N=C(O)[C@@H]2OC[C@@H]3COCC[C@@H]32)c1 329798907 XQQSFNKTFUMKKN-BHYGNILZSA-N 355.394 1.931 30 50 FDEA CCOc1ccc(NC(=O)NCCn2c(C)cc(C)nc2=O)cc1C#N 96149414 APNCFTQKNCJGGX-UHFFFAOYSA-N 355.398 1.952 30 50 FDEA CCn1ccc(C(=O)NC2CCN(c3ncccc3C#N)CC2)cc1=O 299791292 CVIMYAGZZFYDFH-UHFFFAOYSA-N 351.410 1.534 30 50 FDEA C#CCCC1(CCNC(=O)c2coc(CN3CC[C@@H](OCC)C3)n2)N=N1 2325891401 DQQWZXBIEPFPNP-CQSZACIVSA-N 359.430 1.981 30 50 FDEA CN1CCc2ccc(-c3nc(CC(N)=O)nn3-c3ccc(C#N)cc3)nc21 2356166703 KFUXEBSZZJLMEJ-UHFFFAOYSA-N 359.393 1.221 30 50 FDEA C[C@H]1CC[C@H](C(=O)NS(=O)(=O)c2ccc(C#N)c(C(F)(F)F)c2)O1 121267968 KGCJBLZVMSZEBX-QPUJVOFHSA-N 362.329 1.949 30 50 FDEA Cn1ccnc(N2CCC[C@H](/N=C(/O)[C@@H]3C[C@@H]3c3cccnc3)C2)c1=O 328637267 ONPFJPRKGXZILR-ARFHVFGLSA-N 353.426 1.904 30 50 FDEA CCc1cc(C#N)ccc1NC(=O)N1CCNC(=O)[C@H]1Cc1c[nH]cn1 95530362 PTBDLBBAVVZNMS-MRXNPFEDSA-N 352.398 1.419 30 50 FDEA O=C(O)COc1ccc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1 245226662 HMOZAQDHNBHCEI-OVXGPPJKSA-N 366.373 1.537 30 50 FDEA C=CCn1c(=O)c2c(nc(-n3nc(C)c(C)c3C)n2C(C)C)n(C)c1=O 12518126 RJILHENUONVLFZ-UHFFFAOYSA-N 356.430 1.775 30 50 FDEA N#Cc1ccccc1CN1C[C@@H]2OC(=O)N(CCCN3CCOCC3)[C@@H]2C1 247651154 MZFYTDBGBJKASY-MOPGFXCFSA-N 370.453 1.286 30 50 FDEA C#CCCC1(CCNC(=O)Cn2c(C)nc3ccc(O)cc3c2=O)N=N1 2325893589 HEVHPJFADLFZBY-UHFFFAOYSA-N 353.382 1.492 30 50 FDEA N#Cc1ccc(-c2ccc(C(=O)NCCCN3CCNC(=O)C3)cc2)cn1 426473061 ZKVKQGDMIXRMBS-UHFFFAOYSA-N 363.421 1.172 30 50 FDEA C=CCN(CC=C)[C@@H]1CCc2c(c(C(=O)N3CCOCC3)nn2CC)C1 14530928 XNJLQCKTDUSXLW-MRXNPFEDSA-N 358.486 1.907 30 50 FDEA N#Cc1c[nH]c2ccccc2c1=NC[C@]1(N2CCOCC2)CCCOC1 378146359 CZGMHEAXNNHNQI-HXUWFJFHSA-N 352.438 1.822 30 50 FDEA C=CCNC(=O)CCc1cc(S(=O)(=O)N2CCCC2)ccc1OC 72437836 YGAKLZFDZTVEJZ-UHFFFAOYSA-N 352.456 1.715 30 50 FDEA Cn1cc(C#N)cc1C(=O)Nc1ccc(OCC(=O)N2CCOCC2)cc1 952990879 UQORFUGLGTXJSM-UHFFFAOYSA-N 368.393 1.387 30 50 FDEA C=CCNC(=O)COc1ccc(S(=O)(=O)N2CCCCC2)cc1C 6702653 GAFLMVUQVNYEOC-UHFFFAOYSA-N 352.456 1.851 30 50 FDEA N#CCN1CCN(C(=O)C2CCC(NC(=O)CC3CCCC3)CC2)CC1 152776358 CDRYOYNJYCWRMM-UHFFFAOYSA-N 360.502 1.909 30 50 FDEA C[C@]12CC(=O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@]2(O)[C@H](O)CO 257345500 XBIDABJJGYNJTK-HMPJBZRESA-N 362.466 1.782 30 50 FDEA COC(=O)c1ccc2nc(N3CCN(c4ccc(C#N)cn4)CC3)[nH]c2c1 2325764446 SILFAGGVGYNQBY-UHFFFAOYSA-N 362.393 1.943 30 50 FDEA N#Cc1cc2n(n1)CCCN(CC(=O)Nc1nnc([C@@H]3CCCO3)s1)C2 1506413564 RQAZYZFZYMTCHX-ZDUSSCGKSA-N 373.442 1.302 30 50 FDEA Cc1nc2c(c(=O)n1C)CCN(Cc1ccc(C#CCCO)cc1)CC2 65452733 WRXKSXPVVZRSIJ-UHFFFAOYSA-N 351.450 1.423 30 50 FDEA C[C@H](O)CN1CC2(CCC1=O)CCN(C(=O)c1ccc(C#N)cc1)CC2 91620146 NTMUHCYOXAYYSA-HNNXBMFYSA-N 355.438 1.784 30 50 FDEA N#Cc1ccc(N2CCC(NC(=O)NC[C@H](O)c3ccncc3)CC2)nc1 1875264764 FNUXMMPOVIFDDW-KRWDZBQOSA-N 366.425 1.350 30 50 FDEA CCN1CCN(C(=O)[C@@H](C)N2CCC(Oc3cccc(C#N)c3)CC2)CC1 171610688 SBSNGSZHJVOFKZ-QGZVFWFLSA-N 370.497 1.954 30 50 FDEA COC(=O)c1nc(/N=C(\O)[C@@H](C(C)C)N2C(=O)c3ccccc3C2=O)n[nH]1 945067 UMZFIPHAVPTXOY-LLVKDONJSA-N 371.353 1.500 30 50 FDEA OC(=Nc1cn(Cc2ccccc2)nn1)N1CCN(C[C@H]2CCOC2)CC1 328728135 DPTHATGNRJRZTB-QGZVFWFLSA-N 370.457 1.526 30 50 FDEA CO/N=C/c1ccc(C(=O)N2CCN(C(=O)[C@H]3CCCN3C)CC2)cc1 152756444 XZPOMSSSKQLNDZ-HDAKKWKLSA-N 358.442 1.046 30 50 FDEA Cn1cnnc1Sc1ccc(-c2c(C#N)c(N)nc3c2C[C@@H](N)CC3)o1 71615207 CDENKSMHSXBXBZ-VIFPVBQESA-N 367.438 1.891 30 50 FDEA CC(C)C(=O)N1CCn2nc(CNC(=O)c3ccc(C#N)nc3)cc2C1 299766079 BQUCYQMNTLOXTF-UHFFFAOYSA-N 352.398 1.078 30 50 FDEA CCCO[C@@H]1CCCN(/C(O)=N/C[C@H]2CCN(S(C)(=O)=O)C2)CC1 328727777 GMVBYQLPIHGNHP-HUUCEWRRSA-N 361.508 1.463 30 50 FDEA N#Cc1ccc(O[C@@H]2CCOC[C@H]2NC(=O)CCN2CCCC2=O)cc1 219878021 FRJOYHLRHWEDTD-IAGOWNOFSA-N 357.410 1.223 30 50 FDEA C=CCN1CC[C@@]2(CCC1=O)CN(Cc1cnn(CC=C)c1)CCN2C 91269612 IXMAOEYWCOAKLX-FQEVSTJZSA-N 357.502 1.754 30 50 FDEA C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)C[C@@H](OC(=O)/C(=C/CO)CO)[C@@H]12 253686419 VWJYWGYJIDQUEG-PCYRWGHHSA-N 362.422 1.984 30 50 FDEA biogenic,in-vitro Cc1nc(CN/C(O)=N/C[C@H]2CCc3nc(C(F)(F)F)cn3C2)no1 328642895 YQAJUNSKHARVEH-SECBINFHSA-N 358.324 1.860 30 50 FDEA Cc1cccc(N2CCN(CCNC(=O)C#CC3CC(N)C3)CC2)c1C 2325800960 OQYBIMIPWZNPHJ-UHFFFAOYSA-N 354.498 1.282 30 50 FDEA C=CCN1C(=O)[C@H](C(=O)N2CCOCC2)[C@H]2C[C@@]1(C)Oc1ccccc12 101263017 DGPRBILWCFOGOL-RIFZZMRRSA-N 356.422 1.772 30 50 FDEA O=C(C#Cc1ccc2ccccc2c1)N(CCO)[C@@H]1CCS(=O)(=O)C1 20668196 NDPLEHLTZXAQMH-GOSISDBHSA-N 357.431 1.199 30 50 FDEA C=C(C)CN1CCC(NC(=O)N2CCOC[C@@H]2[C@H]2CCC[C@@H]2O)CC1 332772169 LVUGFJQRNYNBFJ-KURKYZTESA-N 351.491 1.598 30 50 FDEA C=CCN1C[C@@]2(C(=O)O)CN(CCOc3cccc(C)c3C)C[C@H]2C1=O 77437538 CPHTTYYRNQLVEB-JXFKEZNVSA-N 358.438 1.713 30 50 FDEA C=CCNC(=O)CN1CCC[C@]2(CCC(=O)N(CCc3ccccn3)C2)C1 77378702 GTMAVWPTCIWGCV-NRFANRHFSA-N 370.497 1.631 30 50 FDEA CC(C)(O)C#Cc1ccc(C(=O)NCCc2nc(-c3cccnc3)no2)o1 828166485 NEOSOJAEFNUXJI-UHFFFAOYSA-N 366.377 1.820 30 50 FDEA Cn1c(=O)c2nc(SCc3ccc(C#N)cc3Cl)[nH]c2n(C)c1=O 1875264620 QHSZGIDBTPRDMS-UHFFFAOYSA-N 361.814 1.778 30 50 FDEA Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1NC(=O)c1ccc(C#N)nc1 1136998153 FKYNVHJHTNURSV-CQSZACIVSA-N 359.411 1.379 30 50 FDEA C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO 4083557 MFYSYFVPBJMHGN-ZPOLXVRWSA-N 360.450 1.990 30 50 FDEA endogenous,world CN(C)S(=O)(=O)[C@@H]1CCCN(C(=O)NCc2ccc(C#N)c(F)c2)C1 455531441 DRVWOHIJMWYJCK-CQSZACIVSA-N 368.434 1.263 30 50 FDEA CN(C)CCN1C[C@]2(CCCN(C(=O)c3ccc(C#N)nc3)C2)CCC1=O 91770270 IUZUKAKCGJODRC-FQEVSTJZSA-N 369.469 1.360 30 50 FDEA N#C[C@@H]1CCCN(C(=O)c2cccc(S(=O)(=O)NCc3ncc[nH]3)c2)C1 97244117 GTYJYLUWNWQGLH-ZDUSSCGKSA-N 373.438 1.264 30 50 FDEA Cc1c(CC(=O)N[C@@H]2CCCN(O)C2=O)nnn1-c1cccc(Cl)c1 1875266967 KZUUINVRBSQBDR-CYBMUJFWSA-N 363.805 1.268 30 50 FDEA CCOC(=O)CO/N=C(/C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C)c1cc[nH]n1 170610309 NUGZKKCNCJXWNI-SXZLCAJYSA-N 362.430 1.873 30 50 FDEA C=C(C)CNC(=O)C[C@@]1(c2ccccc2)CC(=O)N(CCCOC)C1=O 12198707 BITSDELGBLYOEU-FQEVSTJZSA-N 358.438 1.802 30 50 FDEA O=S(=O)(C1CC1)N1CCC[C@@H](/N=C(/O)N2CCC[C@H](C3CC3)C2)C1 329350082 WRSQFMUJDQCHEQ-LSDHHAIUSA-N 355.504 1.979 30 50 FDEA CNC(=O)C[C@@H]1COCCN1C(=O)CC1=C(c2ccccc2)CCC1=O 72421987 GGLUCWQOGGKOHK-OAHLLOKOSA-N 356.422 1.557 30 50 FDEA C#CCCN(C)CC(=O)N1CC[C@@](c2nc(C3CC3)no2)(C(F)(F)F)C1 952893714 JTKMABGYUWIKLZ-MRXNPFEDSA-N 370.375 1.935 30 50 FDEA N#Cc1ccc(N2CCC(C(=O)N[C@H]3CCn4nccc4C3)CC2)nc1 1875286484 UMTBRJRNAHJCDY-INIZCTEOSA-N 350.426 1.497 30 50 FDEA C=CC1(S(=O)(=O)NC(=O)[C@H]2CC(=O)N([C@@H](C)c3ccccc3)C2)CC1 2325817794 XGJDHNCSRFSCJD-ZFWWWQNUSA-N 362.451 1.761 30 50 FDEA O=C([C@@H]1CCCC[C@H]1/C(O)=N/CCN1C(=O)CCCC1=O)N1CCCC1 329832762 UAZXPARNLMCVAH-HUUCEWRRSA-N 363.458 1.911 30 50 FDEA CNC(=O)C[C@@H]1C(=O)NCCN1Cc1ccc(-c2ccccc2C#N)o1 71746679 JMZIEPBWPQMYJC-MRXNPFEDSA-N 352.394 1.255 30 50 FDEA CCC#CCN1CCCn2nc(CN(C)C[C@@H]3CC(=O)N(CC)C3)cc2C1 72133637 CZMJKSIUOWWFGK-SFHVURJKSA-N 371.529 1.802 30 50 FDEA COc1nccc(NCc2cc3n(n2)CCN(C(=O)N(C)C)C3)c1C#N 82096507 XGMYZMSIDOPGFV-UHFFFAOYSA-N 355.402 1.268 30 50 FDEA CC(C)[C@@H]1N(C)C[C@]12C[C@@H](O)[C@H](NC(=O)COc1ccc(C#N)cc1)C2 888095328 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Cn1cc(C/N=C(/O)N2CCO[C@H](c3ccnc(N4CCCC4)n3)C2)cn1 328645511 ZSTCALGCKRQMRJ-INIZCTEOSA-N 371.445 1.298 30 50 FDEA N#Cc1ccc(C2=CCN(CC(=O)N3CCC[C@@H](C(N)=O)C3)CC2)cc1 378357449 RSHJZKWXSFSRAT-GOSISDBHSA-N 352.438 1.371 30 50 FDEA Cc1ccc(C#N)c(N2C[C@H](C(C)C)[C@@H](NS(=O)(=O)N(C)C)C2)n1 92097288 DRXKNYCRUSXRRU-CABCVRRESA-N 351.476 1.119 30 50 FDEA C#C[C@H](NS(=O)(=O)c1ccc(-n2cc(C)cn2)c(F)c1)[C@@H]1CCOC1 170616405 KSCFQSRNDRLTLI-CJNGLKHVSA-N 363.414 1.636 30 50 FDEA Cc1nnc(N2CCC(CNC(=O)c3cnn(C)c3)CC2)c(C#N)c1C 263713103 NMIWDJOPTGFNKZ-UHFFFAOYSA-N 353.430 1.345 30 50 FDEA CCn1nccc1[C@H]1NC(=O)CC[C@@H]1NCc1ccc(OC)c(C#N)c1 849366613 PSAXTBSCSRBQJO-KXBFYZLASA-N 353.426 1.893 30 50 FDEA COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)C[C@@H](C)C2)[C@H]1c1ccccc1 10339297 DRMHPLAMZOEKED-BLLLJJGKSA-N 366.417 1.896 30 50 FDEA CNc1cc(N2CCC[C@H]2CNc2nc3c(cc2C#N)COCC3)ncn1 450312508 MHDGBOQRTZOSON-HNNXBMFYSA-N 365.441 1.939 30 50 FDEA C=CCN1CC[C@@]2(CCC1=O)CN(c1ncnc3[nH]cnc13)CCN2C 91997891 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Cc1nc(C(=O)N(C)C)nc(N2CC[C@@H](N=c3cc[nH]cc3C#N)C2)c1C 1875301084 DDHBCXVHQCTIKT-OAHLLOKOSA-N 365.441 1.175 30 50 FDEA N#Cc1nccnc1N1CC[C@]2(CO[C@@H](CNC(=O)C3(F)CCC3)C2)C1 1875407462 AKGBISXTBFROQI-CXAGYDPISA-N 359.405 1.342 30 50 FDEA C#CCCC1(CCNC(=O)[C@@H](N)Cc2cn(Cc3ccccc3)cn2)N=N1 2325900845 LEVCOJXYFOBSMI-SFHVURJKSA-N 364.453 1.883 30 50 FDEA O/C(=N/CCc1ccc(-n2cccn2)cc1)N1CCN2CCOC[C@H]2C1 329839982 NBMVEOWLSZLXAQ-GOSISDBHSA-N 355.442 1.345 30 50 FDEA Cc1nc(O)c(C#N)c(C)c1CCC(=O)N1CCN([C@H]2CCOC2)CC1 370415851 QBBYREPDXLEJPD-HNNXBMFYSA-N 358.442 1.141 30 50 FDEA N#Cc1ccc(C(=O)N[C@@H]2COCC[C@H]2Oc2ccc(CO)cc2)cn1 223604764 PRWRCDWJZWTOLM-QZTJIDSGSA-N 353.378 1.412 30 50 FDEA C=CC[C@@H](NS(=O)(=O)c1cc(C)cc(S(C)(=O)=O)c1C)C(=O)O 274890893 FYSQHGAFFZHUQS-LLVKDONJSA-N 361.441 1.015 30 50 FDEA N#C[C@@H]1C(=O)N=C(N2CCN(c3ccccc3F)CC2)NC12CCCC2 9061065 ATGNLOUPTQGNME-CQSZACIVSA-N 355.417 1.886 30 50 FDEA N#Cc1cc(F)c(S(=O)(=O)N[C@@H]2CCC(=O)NC23CCC3)c(F)c1 283146284 JNCJLPFODJDKKG-GFCCVEGCSA-N 355.366 1.316 30 50 FDEA Cn1ccc(N2CC[C@H](N3CCN(c4ccccc4C#N)CC3)C2=O)n1 369412535 GRNYWWAAMQNJDJ-KRWDZBQOSA-N 350.426 1.219 30 50 FDEA N#CC1(c2ccccc2)CCN(C(=O)[C@H]2CCCN(CC(N)=O)C2)CC1 91745501 BFDNDFIUDNKEEP-INIZCTEOSA-N 354.454 1.268 30 50 FDEA N#Cc1ccccc1C(=O)N1CC[C@H](N2CCOCC2)[C@H](CCCO)C1 95371782 UCBJWZNVDFDHHN-MJGOQNOKSA-N 357.454 1.494 30 50 FDEA C=CCN1CC2(CCC1=O)CCN(S(=O)(=O)c1ccnn1CC)CC2 92098010 ZLEIECQYCYMHPN-UHFFFAOYSA-N 366.487 1.482 30 50 FDEA CC(C)(O)C#Cc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)o1 1506400857 YNNFTWFMDNINDC-LSDHHAIUSA-N 366.417 1.823 30 50 FDEA Cc1nc(-c2cnccn2)n(CC(=O)Nc2cccc(C#N)c2)c(=O)c1C 169752727 RXKLDKJESOTXFT-UHFFFAOYSA-N 360.377 1.828 30 50 FDEA CCn1ccnc(N2CCC(NC(=O)c3sccc3C#N)CC2)c1=O 328628010 GTRBJJKPPPWOMS-UHFFFAOYSA-N 357.439 1.595 30 50 FDEA C#CCCC1(CCNC(=O)[C@@H]2CC(=O)N(C[C@@H]3CCCN3CC)C2)N=N1 2325891215 YTAJHUBEQRDBGH-CVEARBPZSA-N 359.474 1.401 30 50 FDEA COCCCN1CCC[C@@]2(CCN(C(=O)c3ccc(C#N)nc3)C2)C1=O 92046159 POXAVRVIDIONDO-IBGZPJMESA-N 356.426 1.444 30 50 FDEA COCCN1CCC[C@@H](C(=O)N2CCN(c3ccccc3C#N)CC2)C1 97797710 QFIIOTUAZZZACO-GOSISDBHSA-N 356.470 1.565 30 50 FDEA C[C@H]1CC[C@@H](NC(=O)c2ccc(F)o2)CN1C(=O)c1cnn(C)c1C#N 1875406727 KVNKQHTZABABER-WDEREUQCSA-N 359.361 1.447 30 50 FDEA C=CCN1C[C@H](C(=O)NC2CCN(C3CCSCC3)CC2)CC1=O 952869507 MSHVAVLJKMLJKP-CQSZACIVSA-N 351.516 1.497 30 50 FDEA CN1CCO[C@H](CN(CC2CC2)S(=O)(=O)c2ccc(F)c(C#N)c2)C1 276961442 QAFCASLOKHKDFJ-HNNXBMFYSA-N 367.446 1.429 30 50 FDEA N#Cc1cccc(CN2C[C@H]3[C@@H](C2)OC(=O)N3CCCN2CCOCC2)c1 67713778 HXUJYLUXELAOKD-RBUKOAKNSA-N 370.453 1.286 30 50 FDEA COCC/N=C(/O)c1c[nH]nc1[C@H]1CCCN(S(=O)(=O)C2CC2)C1 328604621 KKLVLIKVSSKMSB-NSHDSACASA-N 356.448 1.032 30 50 FDEA CN(C[C@@H]1CC(=O)N(C2CCCC2)C1)S(=O)(=O)c1cccc(C#N)c1 952983744 VRGVXAPCQIOBAO-HNNXBMFYSA-N 361.467 1.970 30 50 FDEA CN(Cc1cc(O)nc(N)n1)[C@@H]1CCN(/C(O)=N/C(C2CC2)C2CC2)C1 328622574 BIQWVVNVLFJJAT-CQSZACIVSA-N 360.462 1.373 30 50 FDEA COCCn1cc(CN[C@@H]2CCN(Cc3ccc(C#N)cc3)C2=O)cn1 373813437 UQELLLMOJDCTLT-GOSISDBHSA-N 353.426 1.292 30 50 FDEA CC1(C)CC(=O)C(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)=C(O)C1 855550 BUSFEWHILMBOET-UHFFFAOYSA-N 352.412 1.864 30 50 FDEA C=CCN1CCCN(C(=O)C(=O)N2C[C@@H]3C[C@]3(c3ccc(C)cc3)C2)CC1 2325779964 UZOYCOUKMDFVDY-SIKLNZKXSA-N 367.493 1.815 30 50 FDEA CCn1cc([C@@H]2CS(=O)(=O)CCN2/C(O)=N/C2CC(F)(F)C2)cn1 330262349 UWOLMEJGNBPMAZ-LBPRGKRZSA-N 362.402 1.386 30 50 FDEA C=CCn1c(CN2CCN(C)[C@@H]3CS(=O)(=O)C[C@@H]32)nc2ccccc21 72431183 KNMDFGCIYWFRPO-SJORKVTESA-N 360.483 1.135 30 50 FDEA CC(C)(O)C#Cc1cccc(C(=O)N2C[C@@H](O)[C@H](Cc3ccccn3)C2)c1 1704340136 OKCQAMRUCCXOKI-UYAOXDASSA-N 364.445 1.880 30 50 FDEA C=CCN(c1ccc(C(=O)NC2CCN(C)CC2)cc1)S(C)(=O)=O 67613446 GVVIHOHLCAPOPM-UHFFFAOYSA-N 351.472 1.463 30 50 FDEA C=CCNS(=O)(=O)c1cccc(C(=O)N2CC(c3nc(C)no3)C2)c1 365598884 LZHMNEKTBVDPOT-UHFFFAOYSA-N 362.411 1.082 30 50 FDEA COc1ccc(S(=O)(=O)N/N=C\c2cccc(OC)c2O)cc1OC 32575671 OUFVCOAZRUJFTL-YVLHZVERSA-N 366.395 1.730 30 50 FDEA CN(C)C[C@@H]1OCCN(C(=O)c2ccccc2C#N)[C@H]1c1cnn(C)c1 1857721064 XUXGKFYUXQDVKE-ROUUACIJSA-N 353.426 1.436 30 50 FDEA COc1cc(C#N)ccc1S(=O)(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1 225428266 SKZHRJKWTVGXQG-SJORKVTESA-N 371.462 1.930 30 50 FDEA Cn1cc(N=C(O)N2CCO[C@@H](c3ccnc(N4CCCC4)n3)C2)cn1 328625729 KYIYTGPCVVPOEX-OAHLLOKOSA-N 357.418 1.429 30 50 FDEA CO[C@@H]1COC[C@H]1n1cc(/C(O)=N/C23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)nn1 329766791 YPJJKJYNJPGZMF-BYGWZCNNSA-N 362.430 1.253 30 50 FDEA N#CCCn1ccc(NC(=O)NC2CCN(c3ccc(C#N)cn3)CC2)n1 365649400 WYBQHSBZDONQDA-UHFFFAOYSA-N 364.413 1.854 30 50 FDEA N#Cc1cc(F)cc(C(=O)N2CCN(c3ncccc3C(N)=O)CC2)c1 952984856 CEFAUXRDEDECIY-UHFFFAOYSA-N 353.357 1.154 30 50 FDEA NC(=O)COc1ccc(/C=N\NS(=O)(=O)c2ccc(F)cc2)cc1 32573571 HVSRLBDRNYPVAX-NVMNQCDNSA-N 351.359 1.002 30 50 FDEA O=S1(=O)CCC[C@H](C/N=C(/O)NC2CCN(CC(F)(F)F)CC2)C1 329290574 QQYUZRJPXQLXDI-LLVKDONJSA-N 371.425 1.342 30 50 FDEA COc1cc(C(=O)N2CCN(c3ccc(C#N)cc3)C(=O)C2)ccc1O 77439837 NTKTVSGOIDFUJV-UHFFFAOYSA-N 351.362 1.761 30 50 FDEA CCN1CCN(C[C@@H]2CN(c3cc(C)c(C#N)c(C)n3)C[C@@H]2CO)CC1 95376051 LZHORTMLMKGUAP-QZTJIDSGSA-N 357.502 1.252 30 50 FDEA C=CCN1C[C@@H]2CN(C(=O)CCc3ccccc3OC)C[C@]2(C(=O)O)C1 91966045 IUZRAEGJOGZILJ-OXQOHEQNSA-N 358.438 1.659 30 50 FDEA Cc1nc[nH]c1C(=O)NC[C@H]1CCCN(Cc2ccc(C#CCO)cc2)C1 828644215 JCGYDOYLAOPNTB-LJQANCHMSA-N 366.465 1.704 30 50 FDEA C[C@@H]1O[C@@H]1CS(=O)(=O)Cc1cc2c(cc1Br)OCCO2 225473220 OQBMMLVCONBAHZ-ISVAXAHUSA-N 363.229 1.922 30 50 FDEA CCn1ccnc(N2CCC(N=c3cc(C)[nH]c(C)c3C#N)CC2)c1=O 328642144 QWDQJEJIOCEWMZ-UHFFFAOYSA-N 352.442 1.650 30 50 FDEA C=CCN1C[C@@]2(C(=O)O)CN(Cc3noc(-c4ccccc4)n3)C[C@H]2C1=O 77504450 SJRPTTQHYAAIRZ-LIRRHRJNSA-N 368.393 1.268 30 50 FDEA COc1c[nH]c(C(=O)N2CC(=O)N(c3ccccc3C#N)C[C@@H]2C)cc1=O 426548659 XYCHWYVEHXOABQ-LBPRGKRZSA-N 366.377 1.133 30 50 FDEA CC(=O)N1CC2(CCN(C(=O)c3ccccc3C#N)CC2)C[C@H]1C(=O)O 91494429 ILRGZOJZLVPQHO-INIZCTEOSA-N 355.394 1.486 30 50 FDEA CO[C@@H]1CN(c2nc(C(F)(F)F)ccc2C#N)C[C@H]1c1cn(C)nn1 886080540 YACTUADMTZLSMY-CMPLNLGQSA-N 352.320 1.719 30 50 FDEA Cc1nc(CN(C)[C@H]2CCCN(/C(O)=N/Cc3c[nH]nc3C)CC2)no1 328630166 JCJNNSFEOJKGNH-HNNXBMFYSA-N 361.450 1.810 30 50 FDEA C=CCN(C)C(=O)[C@H]1[C@@H]2C=C[C@@]3(CN(Cc4cccc(OC)c4)C(=O)[C@H]13)O2 77407347 GQQXTDSQKWLJMM-NTLWEQJWSA-N 368.433 1.622 30 50 FDEA CCSc1ncc([C@H](C#Cc2ccc(N)nc2)N2CCOCC2)cn1 95526092 YIULGPUEYCXBKS-INIZCTEOSA-N 355.467 1.991 30 50 FDEA CCOc1cc(/C=N/NC(N)=S)cc(I)c1O 1191490 WTDXRXXOUPFCSR-WLRTZDKTSA-N 365.196 1.563 30 50 FDEA C=CCNCc1ccc(OC[C@@H](O)CN2CCN(CC)CC2)c(OC)c1 19732233 YXKXADIESZQUMS-SFHVURJKSA-N 363.502 1.348 30 50 FDEA CCn1ccnc(N2CCC(Nc3nnc(C)c(C)c3C#N)CC2)c1=O 328638970 PHRXISCBFTXIAM-UHFFFAOYSA-N 353.430 1.623 30 50 FDEA C=C1C(=O)O[C@@H]2C=C(C)[C@@H](O)CC=C(C)C[C@H](OC(=O)/C(C)=C/CO)[C@@H]12 1083803552 APOGLVUGPAVNAP-MZIFVXAKSA-N 362.422 1.982 30 50 FDEA biogenic,in-vitro C#CCCC1(CCNC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)N=N1 2325887408 OSNCEVHCQVWBDW-UHFFFAOYSA-N 374.422 1.303 30 50 FDEA Cc1cc(N2CCC3(CCC(=O)N(CC(N)=O)C3)CC2)nc(C)c1C#N 91620706 RQGMCJUWFMUMMY-UHFFFAOYSA-N 355.442 1.264 30 50 FDEA CCNC(=O)[C@@H]1C[C@H](NC(=O)c2ccc(C#N)cc2)CN1CC=C(C)C 96131327 VYXKNNBSFNRYIF-ROUUACIJSA-N 354.454 1.833 30 50 FDEA Cn1ccnc1[C@@H](O)C1CCN(C(=O)c2ccc(C#CC(C)(C)O)o2)CC1 952989215 IEZKCVHBTZWLRZ-KRWDZBQOSA-N 371.437 1.721 30 50 FDEA C=C1C(=O)[C@@]23C[C@H]1C[C@H](O)[C@@H]2[C@]12CO[C@H](O)[C@H]1C(C)(C)CC[C@H]2OC3=O 257617435 WZYJEEIAFBHYJS-IKTGEJGYSA-N 362.422 1.195 30 50 FDEA biogenic C=CCC[C@H](NC(=O)[C@H](C)NS(=O)(=O)c1ccc(Cl)cc1)C(=O)O 262826562 FLIWUQQLYWGXRA-GWCFXTLKSA-N 374.846 1.542 30 50 FDEA Cc1nc(CN2C[C@@H](F)C[C@H]2CNC(=O)c2ccc(C#N)cn2)oc1C 886066115 UNHPEPJWMOUIEI-GJZGRUSLSA-N 357.389 1.901 30 50 FDEA CC(=O)N1CC[C@H](NC(=O)CC2=C(c3ccccc3)CCC2=O)[C@@H](O)C1 1565510221 OZXRGNBZYHZXKD-HKUYNNGSSA-N 356.422 1.291 30 50 FDEA CC1(C)OB(c2cc(B3OC(C)(C)C(C)(C)O3)c(F)nc2F)OC1(C)C 169746356 PHQRJXOOBNZWQM-UHFFFAOYSA-N 367.010 1.958 30 50 FDEA in-vitro Cn1nccc1C/N=C(/O)N1CCO[C@H](c2ccnc(N3CCCC3)n2)C1 328627920 NDSXCTPQZFJERF-INIZCTEOSA-N 371.445 1.298 30 50 FDEA C=CCN1C[C@@]2(C(=O)O)CN(Cc3ccc(C(F)(F)F)nc3)C[C@H]2C1=O 77428165 AKJZBXPOBHIAJY-LRDDRELGSA-N 369.343 1.631 30 50 FDEA C=CCn1c(-n2nc(C)cc2C)nc2c1c(=O)n(C/C=C/C)c(=O)n2C 12343345 WNQFJMGEANBKQM-SOFGYWHQSA-N 354.414 1.461 30 50 FDEA N#Cc1c(CN2CCC[C@@H](C(=O)N3CCOCC3)C2)cn2ccccc12 247659295 RHOKTZTVGLKXDH-MRXNPFEDSA-N 352.438 1.882 30 50 FDEA CC(NCc1ccc(S(N)(=O)=O)cc1)=C1C(=O)c2ccccc2C1=O 100559087 XDDNJRNPKNNZOU-UHFFFAOYSA-N 356.403 1.777 30 50 FDEA C=CCn1nc(C(=O)N(C)C)c2c1CC[C@H](N(C)CCN(CC)CC)C2 23353486 WEMLYLDOFVAIMO-INIZCTEOSA-N 361.534 1.902 30 50 FDEA COCCn1c(CO)nnc1[C@H]1C[C@@H](Nc2cc(C)c(C#N)c(C)n2)C1 222917121 NWTBNIBBOUQVCJ-HDJSIYSDSA-N 356.430 1.658 30 50 FDEA Cc1ccc(S(=O)(=O)N/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)cc1 947059 RDNGXONFJJHMHB-LZYBPNLTSA-N 363.351 1.944 30 50 FDEA N#C[C@@H](C(=O)[C@@H]1Cc2ccncc2C1)c1nc(=N)[nH]c(=Nc2ccccc2)[nH]1 2325715678 VGHXTUJKSHFBRM-CJNGLKHVSA-N 371.404 1.436 30 50 FDEA CCOC(=O)c1nc(CSc2nc(=O)n3ncc(C#N)c3[nH]2)cs1 2325863642 QTPNPDLPYSKDGX-UHFFFAOYSA-N 362.396 1.215 30 50 FDEA C=CCN1C(=O)/C(=C/NC[C@]2(C)C[C@H](O)CC(C)(C)C2)C(=O)NC1=S 100332753 GNMAUULCZHCYGS-AHTXBQSPSA-N 365.499 1.467 30 50 FDEA CC(=O)c1csc(C(=O)N2CCN(c3nccnc3C#N)C[C@@H]2C)c1 163563224 KESFZJKZPPVJGF-NSHDSACASA-N 355.423 1.963 30 50 FDEA N#Cc1ccc(N2C(=O)C[C@H](N3CCO[C@@H](c4ccco4)C3)C2=O)cc1 246390669 SITGCNNATVXOMN-DOTOQJQBSA-N 351.362 1.857 30 50 FDEA N#Cc1cccnc1N1CCC[C@@H](c2[nH]ncc2CN2CCOCC2)C1 275718786 SXOJULHJLRWPPI-MRXNPFEDSA-N 352.442 1.893 30 50 FDEA C=CCS(=O)(=O)N1C[C@@H]2OC(=O)N(CCc3cccc(Cl)c3)[C@@H]2C1 249692821 NHBBUJPCEYDZAX-CABCVRRESA-N 370.858 1.903 30 50 FDEA CC[C@@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O 1873103 XQPVVBMUTQVELT-WBMJQRKESA-N 362.382 1.935 30 50 FDEA CC(C)CNC(=O)c1cn(C2CCN(c3cc(C#N)ccn3)CC2)nn1 67921008 CIZPEYHJWJLURD-UHFFFAOYSA-N 353.430 1.772 30 50 FDEA Cc1noc(C/N=C(/O)N2CC[C@H](Oc3cccnc3N3CCCC3)C2)n1 328625000 KFURNZGZLHINAF-AWEZNQCLSA-N 372.429 1.941 30 50 FDEA N#Cc1ccccc1C(=O)N1CC[C@@H]2[C@@H](CCC(=O)N2CCCCO)C1 72433407 OKGBSYVGFCAXHQ-FUHWJXTLSA-N 355.438 1.784 30 50 FDEA CC(C)C(=O)N1CCn2nc(CNC(=O)N3CCC[C@@H](C#N)C3)cc2C1 534577731 WBAVPQMRPACJCJ-AWEZNQCLSA-N 358.446 1.326 30 50 FDEA N#Cc1ccc(N2CCC(C(=O)Nc3cnn(C4COC4)c3)CC2)nc1 1875310248 KGKFJTRYIIMJOS-UHFFFAOYSA-N 352.398 1.576 30 50 FDEA CC(C)(O)C#Cc1cccc(C(=O)N2CCN(C(=O)c3ccc[nH]3)CC2)c1 1506420974 RNRCWGJLPARHPX-UHFFFAOYSA-N 365.433 1.735 30 50 FDEA CCOc1nc(C)nc(N/C(O)=N/S(=O)(=O)c2ccccc2Cl)n1 1226894 YHVRQPXORKMKEG-UHFFFAOYSA-N 371.806 1.947 30 50 FDEA C[N+]1=C2C=CC=CC=C2S[C@]12C([N+](=O)[O-])=C/C(=[N+](/[O-])O)c1cccnc12 12436646 UNBASMUEWVRSMP-KRWDZBQOSA-N 369.382 1.937 30 50 FDEA N/C(=N\OC(=O)CN1C(=O)c2ccccc2C1=O)c1ccc(Cl)cc1 13518815 QFGYLUZOUSWCCL-UHFFFAOYSA-N 357.753 1.800 30 50 FDEA C#CCN1CCCN(C(=O)Cc2nnc(-c3ccccc3OC)o2)CC1 820365053 CWPMUNMFCQCYAT-UHFFFAOYSA-N 354.410 1.455 30 50 FDEA COc1ccccc1C(=O)N1CCN(c2ccnc(OC)c2C#N)CC1 77469857 WEDCFIWECQECRV-UHFFFAOYSA-N 352.394 1.933 30 50 FDEA N#Cc1ccc(O[C@@H]2CCOC[C@H]2NC(=O)CCCn2ccnc2)cc1 222551774 JZPDSJPCGSLFKI-QZTJIDSGSA-N 354.410 1.888 30 50 FDEA C#CCCC1(CCNC(=O)C2=NN(c3ccc(F)cc3)[C@H](C(N)=O)C2)N=N1 1875382313 XSQZNOAEQNKJEV-HNNXBMFYSA-N 370.388 1.328 30 50 FDEA N#Cc1cc(C(=O)N[C@@H]2C[C@@H](O)C23CCOCC3)cnc1C(F)(F)F 886999792 ULFINCJKUDRQEN-VXGBXAGGSA-N 355.316 1.632 30 50 FDEA CC(C)(O)C#Cc1ccc(C(=O)NCCn2ncc3ccccc3c2=O)o1 1506418709 UYRGDYMBQRFTPL-UHFFFAOYSA-N 365.389 1.542 30 50 FDEA C#CCCC1(CCC(=O)N[C@H]2CCN(c3cnnc(O)c3Cl)C2)N=N1 2325886890 MXVVPLDCUYTRPZ-NSHDSACASA-N 362.821 1.886 30 50 FDEA C#CCCC1(CCC(=O)N[C@H](C)C(=O)N2CCC[C@@H](C(=O)OC)C2)N=N1 2325894753 MLVCKCNEYXIZKV-ZIAGYGMSSA-N 362.430 1.258 30 50 FDEA NC1=C(c2nc3ccccc3c(=O)[nH]2)C(=O)CN1c1ccc2c(c1)OCO2 791354 YUGQKUALAAKYMJ-UHFFFAOYSA-N 362.345 1.368 30 50 FDEA N#C[C@H]1CN(C(=O)c2cccc(CN3CCCC3=O)c2)CCN1C1CC1 370998960 LEUQURGCMYNWFL-SFHVURJKSA-N 352.438 1.621 30 50 FDEA C=CCNC(=O)c1ccccc1NC(=O)[C@H]1CCCN(S(C)(=O)=O)C1 44402225 TZDHTWNQDJELSI-ZDUSSCGKSA-N 365.455 1.213 30 50 FDEA C[C@@H](C(=O)O)N1CC2(CCC1=O)CCN(Cc1cc(C#N)n(C)c1)CC2 91997410 ORXDJPHFEOZZKJ-AWEZNQCLSA-N 358.442 1.574 30 50 FDEA CO[C@@H]1CN(C(=O)c2ccc(C3(C#N)CC3)cc2)C[C@H]1c1cn(C)nn1 886077718 CTYQZIOAHWPPMX-DOTOQJQBSA-N 351.410 1.625 30 50 FDEA CN1CCC[C@]2(CO)CCN(C(=O)c3cccc(C#CC(C)(C)O)c3)C[C@@H]12 1704301039 HJARRIRQQSZINM-DENIHFKCSA-N 370.493 1.728 30 50 FDEA CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@]12C(=O)Nc1ccccc12 4891237 COEZGGSAVVOELU-IBGZPJMESA-N 354.362 1.647 30 50 FDEA biogenic Cc1n[nH]c(C)c1CC(=O)N[C@@H]1COCC[C@H]1Oc1ccc(C#N)cc1 218983759 OGPQOTGIZSTDQC-QZTJIDSGSA-N 354.410 1.793 30 50 FDEA CN(C)c1nc(O)c2c(n1)[C@@]1(CCCN(c3ncccc3C#N)C1)CC2 1857700502 DBZACCWTGLKGAU-IBGZPJMESA-N 350.426 1.999 30 50 FDEA C#CCCC1(CCC(=O)N2C[C@@H](O)[C@H](N3CCc4ccccc4C3)C2)N=N1 2325892978 YFURUFPIPSORMN-RTBURBONSA-N 366.465 1.972 30 50 FDEA CN(C)C(=O)NCc1cc2n(n1)CCCN(Cc1cccc(C#N)c1)C2 82134528 PSKUWEYOYZKOGX-UHFFFAOYSA-N 352.442 1.932 30 50 FDEA C=CCN1C[C@@H]2CN(C(=O)c3sc(C)cc3OC)C[C@]2(C(=O)O)C1 91736587 VJNJRSMVNLZXPZ-SJKOYZFVSA-N 350.440 1.710 30 50 FDEA N#Cc1c2c(cn(Cc3nnc([C@H]4C[C@@H](N)C4)n3C3CC3)c1=O)CCC2 244899949 ZTMJOHIKUOXPIO-BETUJISGSA-N 350.426 1.388 30 50 FDEA Cn1cc([C@H]2OCCC[C@@H]2NS(=O)(=O)c2ccc(F)cc2C#N)cn1 275342354 RVPYESXYXCTJGZ-GOEBONIOSA-N 364.402 1.629 30 50 FDEA COC(=O)COc1ccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1 1171146 SLHGIDIXPVNSOT-WOJGMQOQSA-N 362.407 1.859 30 50 FDEA Cc1ncc2c(c1C#N)CCN(C(=O)[C@H]1CC(=O)N(c3nccs3)C1)C2 1857737841 GBAFYAFZPFFNPB-LBPRGKRZSA-N 367.434 1.656 30 50 FDEA CCOC(=O)COc1ccc([C@H]2NC(=O)NC(C)=C2C(C)=O)cc1OC 4810803 AUXWTWCZGSRJNX-QGZVFWFLSA-N 362.382 1.854 30 50 FDEA COC1(C(=O)N(C)C[C@H]2CCCO2)CCN(C(=O)c2cc(C#N)c[nH]2)CC1 1857671784 PWXSIKZKBXHCHR-OAHLLOKOSA-N 374.441 1.145 30 50 FDEA COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CCC2)[C@H]1c1ccc(O)cc1 4784853 IYSUGCNWPSTUNG-OAHLLOKOSA-N 368.389 1.355 30 50 FDEA O=[N+]([O-])c1ccccc1S(=O)(=O)Oc1ccc(/C=N/n2cnnc2)cc1 2964995 HGZFOMYWCUBGMB-GIJQJNRQSA-N 373.350 1.836 30 50 FDEA C=C(C)COc1ccccc1C(=O)N1CCC(NS(C)(=O)=O)CC1 20119652 ZERPARTXMKIMOG-UHFFFAOYSA-N 352.456 1.795 30 50 FDEA C[C@H]1CN(C(C)(C)C#CC#CC(C)(C)N2CC[C@H](O)[C@H](C)C2)CC[C@@H]1O 4753525 CWZZDRLMJRGFCW-YRPNKDGESA-N 360.542 1.956 30 50 FDEA Cn1c(CN2CCOCC2)nnc1C1CCN(c2ncccc2C#N)CC1 77285770 MBWBUSJVJZQOII-UHFFFAOYSA-N 367.457 1.298 30 50 FDEA N#Cc1ccc(NC(=O)CCCN2CCN(c3cnccn3)CC2)cc1 252491512 LNUOGPVWAXZWMK-UHFFFAOYSA-N 350.426 1.889 30 50 FDEA N#Cc1cnn2cc(-c3ccc(C(=O)NCCN4CCCC4=O)cc3)cnc12 534668578 VDEWTOFFFLNMDI-UHFFFAOYSA-N 374.404 1.620 30 50 FDEA C[C@H]1CCc2cc(C#N)c(N3CCC(N=c4[nH][nH]c(=N)[nH]4)CC3)nc2C1 1875334914 KBNBNIUEOMQCDA-NSHDSACASA-N 352.446 1.112 30 50 FDEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(=O)C[C@@H]2c1ccc(O)c(OC)c1 13147484 FGKBLERAPKPTHT-RDGWCUKFSA-N 359.378 1.657 30 50 FDEA C=CCc1cc(C(=O)N2C[C@H]3CCN(C)C[C@@]3(C(=O)O)C2)ccc1OC 248109798 GXPMYGZHHXDLQS-OXQOHEQNSA-N 358.438 1.902 30 50 FDEA COc1ccc(OC)c(S(=O)(=O)ON2C(=O)c3ccccc3C2=O)c1 2847125 USKUFPIZNUIYMV-UHFFFAOYSA-N 363.347 1.620 30 50 FDEA CC(=O)Nc1ccc(S(=O)(=O)N/N=C(\C)c2cc(O)cc(O)c2)cc1 13322217 SHSWQNFFSYTBHO-VCHYOVAHSA-N 363.395 1.759 30 50 FDEA N#Cc1cccc(CS(=O)(=O)NC(=O)[C@H]2OCCc3ccccc32)c1 160676652 HOXGMNKRRPELRL-KRWDZBQOSA-N 356.403 1.818 30 50 FDEA C=CCCC(=O)N1C[C@H](NC(=O)c2ccncc2)C[C@H]1C(=O)N(CC)CC 96160561 KGVXIIKUQDMQTG-SJORKVTESA-N 372.469 1.616 30 50 FDEA CC1(C)OB(c2ccc(NS(=O)(=O)CCNC3CC3)cc2)OC1(C)C 203576090 BYLXJPCURFPZOJ-UHFFFAOYSA-N 366.292 1.480 30 50 FDEA C#CCCC1(CCC(=O)NCc2ccc(CN3C(=O)CNC3=O)cc2)N=N1 2325886556 AHSIZJLSZRIWHT-UHFFFAOYSA-N 367.409 1.710 30 50 FDEA N#Cc1ccccc1OC[C@H](O)CNCCNC(=O)Nc1ccccc1 2568237 HTLWRKRZKFAAAH-QGZVFWFLSA-N 354.410 1.709 30 50 FDEA in-vitro C=CCN(C(=O)c1cc2c([nH]c1=O)CCCC2)[C@@H]1CCS(=O)(=O)C1 171920083 JWBUMXYSPZLIFT-CYBMUJFWSA-N 350.440 1.069 30 50 FDEA CCN(C(=O)[C@@H]1CCCN(/C(O)=N/C2CCCC2)C1)[C@H]1CC(O)=NC1=O 329883793 RMXMABQCNHELAB-OCCSQVGLSA-N 364.446 1.659 30 50 FDEA N#Cc1cn(CCNc2ncc(C(F)(F)F)cc2Cl)c(=O)[nH]c1=O 4334607 LDOOVXMCUJAASK-UHFFFAOYSA-N 359.695 1.588 30 50 FDEA COCCCN1C(=O)CC[C@H]2CN(C(=O)c3ccc(C#N)nc3)CC[C@H]21 72411792 VHWHEGGJVJDMOR-DOTOQJQBSA-N 356.426 1.443 30 50 FDEA Cc1cnc(C#N)nc1N1CC[C@H](NC(=O)c2cncc(F)c2)[C@@H](F)C1 1875405678 LYJNFHALHLOAQC-KBPBESRZSA-N 358.352 1.538 30 50 FDEA CN(C[C@H](O)C(F)(F)F)C(=O)C(=O)Nc1cc(C#N)cn1C(C)(C)C 193446071 CEWCJWXESGBPCW-JTQLQIEISA-N 360.336 1.435 30 50 FDEA CC(C)n1cc(C#N)c(=NC(=O)c2coc3c2C(=O)NCC(C)(C)C3)[nH]1 1875333546 ASDXRYFTPJJFET-UHFFFAOYSA-N 355.398 1.915 30 50 FDEA CN(C)c1nc(O)cc(CN(C)[C@H]2CCN(c3cccc(F)c3C#N)C2)n1 275550645 FZAYZNNWPMUDSZ-AWEZNQCLSA-N 370.432 1.970 30 50 FDEA CCN(CC)c1ccc(CNC(=O)C(=O)Nc2cc(C#N)ccn2)cn1 225688353 VQIUZFZIFBYKSY-UHFFFAOYSA-N 352.398 1.449 30 50 FDEA C=CCS(=O)(=O)N[C@H]1CC(=O)N(Cc2ccccc2C(F)(F)F)C1 12300641 VHLSJGXXOHZNJX-LBPRGKRZSA-N 362.373 1.912 30 50 FDEA COc1cc(/C=N\Nc2nc(=O)c(C)n[nH]2)cc(Br)c1O 31843529 BFQPQKBDPXVOSS-RZNTYIFUSA-N 354.164 1.396 30 50 FDEA Cc1noc([C@H]2CC(=O)N(C3CN(c4nccc(C#N)c4Cl)C3)C2)n1 888098167 ATANLVXLHVBUBV-NSHDSACASA-N 358.789 1.503 30 50 FDEA COC[C@@H]1CCCN(C(=O)N[C@@H]2CCN(Cc3ccc(C#N)cc3)C2=O)C1 190255451 LFSXTXVLHZFAMJ-QZTJIDSGSA-N 370.453 1.727 30 50 FDEA CNC(=O)Cn1cc(NC(=O)CC2=C(c3ccccc3)CCC2=O)cn1 1506408114 BNPUTPPCXNEEEZ-UHFFFAOYSA-N 352.394 1.774 30 50 FDEA Cc1ccc(S(=O)(=O)/N=C(\CN2CCCC2)N2CCOCC2)cc1 19940138 RWYPHEUKNIBFSN-ISLYRVAYSA-N 351.472 1.510 30 50 FDEA CCOc1cc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)O)S2)ccc1OC 6498141 NBKBSBIUCMZRND-GGNJANJASA-N 351.384 1.490 30 50 FDEA Cc1csc(N=C(O)N(C[C@H]2CCCO2)[C@H]2CCS(=O)(=O)C2)n1 329381955 NYZMEPOIMJYNIU-NWDGAFQWSA-N 359.473 1.665 30 50 FDEA O=C1CC[C@@H](CN(Cc2cccnc2)Cc2ccc(C#CCO)s2)N1 952873897 PPSHXNBSZQCCDV-INIZCTEOSA-N 355.463 1.768 30 50 FDEA COCCN1CCC[C@H]1CNC(=O)N1CCN(c2ccccc2C#N)CC1 111866235 LDAJDUGKVOWJTP-SFHVURJKSA-N 371.485 1.501 30 50 FDEA Cc1noc([C@@H]2CC[C@H](C/N=C(/O)NCc3ncnn3C(C)(C)C)O2)n1 328679210 TYRRUARTAWBWPX-NEPJUHHUSA-N 363.422 1.648 30 50 FDEA CCn1c(=C(C#N)C#N)s/c(=C\c2cc(-n3ccnc3)cs2)c1=O 1875259056 IIUDMUVYHWJVNJ-NSIKDUERSA-N 353.432 1.204 30 50 FDEA C/C=C1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN(C)CC[C@@H](OC1=O)C2=O 30727131 HPDHKHMHQGCNPE-QESVCWQLSA-N 365.426 1.010 30 50 FDEA biogenic,in-vitro O=C(C#CC1CCOCC1)NC[C@H]1C[C@H](c2nc(C3CC3)no2)C[C@H]1O 952848122 BJSWCQDEGRQDDT-ARFHVFGLSA-N 359.426 1.348 30 50 FDEA COCCN(C)S(=O)(=O)[C@H]1CCCN(Cc2ccccc2C#N)C1 190367388 OUBOAHOPSVUCLU-KRWDZBQOSA-N 351.472 1.431 30 50 FDEA C#CCN1CC[C@@H](N2CCN(Cc3cccc(OC)c3)CC2)CCC1=O 23363175 ZGEAPCPABVBNGU-IBGZPJMESA-N 355.482 1.827 30 50 FDEA C=CCn1c(-c2ccc(F)cc2)cn2cc(C(=O)NC[C@H](C)O)nc2c1=O 72472891 BWAGHUWORSKXNS-LBPRGKRZSA-N 370.384 1.599 30 50 FDEA O=S1(=O)CCC[C@@H](C/N=C(/O)Nc2ncn(C3CCCCC3)n2)C1 329226971 AVJRQAHRBGBYIN-LBPRGKRZSA-N 355.464 1.934 30 50 FDEA CCn1c(CN(C)C)nnc1C1CCN(C(=O)c2ccc(C#N)nc2)CC1 77505808 GCPDYPWQVNJWIX-UHFFFAOYSA-N 367.457 1.646 30 50 FDEA C=CCN1C[C@@H](C(=O)Nc2ccc(NC(=O)COC)c(OC)c2)CC1=O 952869661 KZDTYEATUVRJTM-LBPRGKRZSA-N 361.398 1.253 30 50 FDEA CN1CCC(/N=C(/O)N(C)C[C@@H]2CCCN(C)[C@H]2c2cnn(C)c2)CC1 328631696 RIFCOVXNGPYFQB-MAUKXSAKSA-N 362.522 1.743 30 50 FDEA N#Cc1ccc(S(=O)(=O)N[C@@H]2CCC(=O)NC23CCC3)c(Cl)c1 374722549 KXGAPCZTCVIYPM-CYBMUJFWSA-N 353.831 1.691 30 50 FDEA C#CCCC1(CCC(=O)NC2CN(c3nccn4nc(C)cc34)C2)N=N1 2325892951 WHMWVKAQYKFCSO-UHFFFAOYSA-N 351.414 1.698 30 50 FDEA COC(=O)c1cnc(N)nc1-c1cccc(B2OC(C)(C)C(C)(C)O2)c1 170004812 QSSHCRILWHKNFG-UHFFFAOYSA-N 355.203 1.812 30 50 FDEA CC(C)(C)n1ncnc1C/N=C(/O)N1CCn2c(nnc2C(F)(F)F)C1 328803626 LIFHUYOUHUNMHX-UHFFFAOYSA-N 372.355 1.573 30 50 FDEA CCN1C[C@@]2(CCCN(C(=O)c3c[nH]c(=O)c(C#N)c3C)C2)CCC1=O 72422382 DJQZDKHVFWTTKX-LJQANCHMSA-N 356.426 1.420 30 50 FDEA CC(C)=CCN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)c1cc(C#N)c(O)nc1C)C2 1073382109 SDCFBVWBDKWPMF-ZBFHGGJFSA-N 368.437 1.997 30 50 FDEA C=CCNC(=O)[C@H](C)N1CCC[C@@H](CN2CCN(c3ccccn3)CC2)C1 229741277 WYDOSBQXRBASQB-OALUTQOASA-N 371.529 1.606 30 50 FDEA COc1ccccc1[C@H](C/N=C(/O)N[C@H]1CC(=O)N(C)C1)N1CCCCC1 329923275 IJPFHXAJRPKXQT-RDJZCZTQSA-N 374.485 1.957 30 50 FDEA Cc1ccc(C#N)c(NCC[C@H]2CN(c3cnn(C)c(=O)c3)CCO2)n1 77454481 ATKBVPMWDLTIGK-INIZCTEOSA-N 354.414 1.063 30 50 FDEA CN(C(=O)CN1CCc2ccccc2[C@@H]1C(N)=O)C1(C#N)CCCCC1 369265414 KKRWVMJAJALXIV-GOSISDBHSA-N 354.454 1.756 30 50 FDEA Cc1cc(Br)ccc1C(=O)N1CCN(C(=O)CC#N)CC1 288102833 JYFMLJFVTKDZPK-UHFFFAOYSA-N 350.216 1.956 30 50 FDEA O=C(N=C1C=CC(=C(O)N2CCCC2)C=C1)N[C@@H]1CCS(=O)(=O)C1 334158122 RLQOASQGRWTMFC-CQSZACIVSA-N 351.428 1.316 30 50 FDEA CC1(C)OB(c2cccc(CN3CCS(=O)(=O)CC3)c2)OC1(C)C 169960684 YZEPLFMCAXGOGH-UHFFFAOYSA-N 351.277 1.216 30 50 FDEA in-vitro C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)CCC(=O)O)cc1 1004107 PLXIMHXWQYFVNK-UHFFFAOYSA-N 352.412 1.853 30 50 FDEA Cn1cnn(C/C(O)=N/C[C@@H]2CCc3nc(C(F)(F)F)cn3C2)c1=O 328621587 HWCQPCLOFZDZRN-VIFPVBQESA-N 358.324 1.016 30 50 FDEA COc1cc(/C=C/C(=O)N2CC[C@@]3(CNC(=O)C3)C2)ccc1OCC#N 370616624 BEWGUTGZRWZKOK-MEDHRJKHSA-N 355.394 1.349 30 50 FDEA CN(CC(=O)N1CCN(c2ccc(C#N)cc2)C(=O)C1)Cc1ccncc1 82106235 RQJUEPZXVJRACN-UHFFFAOYSA-N 363.421 1.260 30 50 FDEA COc1ccccc1N1CCN(S(=O)(=O)c2ccccc2C#N)CC1=O 426425110 BKMMKCMEVQYMFX-UHFFFAOYSA-N 371.418 1.604 30 50 FDEA CN1CC[C@@]2(CCC1=O)CN(Cc1ccc(C#CCO)cc1)CCN2C 91503949 LCIMJVOPVUNYPA-NRFANRHFSA-N 355.482 1.159 30 50 FDEA CCCCCCCCCCCC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 95713854 HABWUWJGNVZVPU-LHKMKVQPSA-N 362.463 1.250 30 50 FDEA in-vitro CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)ON1C(=O)CCC1=O 2384958 NHUCANAMPJGMQL-ZDUSSCGKSA-N 362.382 1.730 30 50 FDEA in-vitro CCOC(=O)C(=O)Nc1cc(C#N)cc(NC(=O)C(=O)OCC)c1Cl 2003425 BNTAPIYHWPPFBW-UHFFFAOYSA-N 367.745 1.215 30 50 FDEA in-man C=CCn1c(-c2ccc(F)cc2)cn2cc(C(=O)NCCCO)nc2c1=O 72456592 QJCQVGSGZJMTHC-UHFFFAOYSA-N 370.384 1.600 30 50 FDEA Cn1nnc(-c2ccc(C(=O)N3CCN(c4ncccc4C#N)CC3)cc2)n1 97578641 XZJQLHSIABXQJF-UHFFFAOYSA-N 374.408 1.106 30 50 FDEA N#C[C@@H]1CNCC12CC(C(=O)N1CCC(c3nnc4n3CCCC4)CC1)C2 1875315173 KJFKYNCQDSQAEI-LFDOHDQPSA-N 368.485 1.460 30 50 FDEA OC[C@@H](O)/C=N/Nc1nc(Nc2ccccc2)nc(N2CCCCC2)n1 842335 RHHNGRWEZKGGCN-BGARDKSCSA-N 357.418 1.356 30 50 FDEA C[C@@]1(C(=O)NS(=O)(=O)c2ccc(C#N)cc2C(F)(F)F)CCCO1 120669475 JNXNTXPPJGHDQL-ZDUSSCGKSA-N 362.329 1.951 30 50 FDEA Cc1cc(=NC[C@@H]2CC(=O)N(C)[C@H]2c2cnn(C)c2C)c(C#N)c(C)[nH]1 328611510 LWZJBQMYBGNPQO-IFXJQAMLSA-N 352.442 1.665 30 50 FDEA C[C@@H]1CN(c2ccccc2C#N)C(=O)CN1CC(=O)NCc1cccs1 426496860 JDDUGYMMUAKHKF-CQSZACIVSA-N 368.462 1.973 30 50 FDEA C[C@@H]1C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@@]34O[C@H]4C[C@]2(C)[C@@]1(O)C(=O)CO 257356126 GBDXNHBVYAMODG-NXOMXGSLSA-N 372.461 1.964 30 50 FDEA CC1(C)OB(c2ccc(OC[C@H](O)CN3CCOCC3)cc2)OC1(C)C 169810328 KWZNEYVPRBSKDG-MRXNPFEDSA-N 363.263 1.058 30 50 FDEA in-vitro COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)C[C@H](C)C2)[C@@H]1c1ccccc1 10339294 DRMHPLAMZOEKED-WBMJQRKESA-N 366.417 1.896 30 50 FDEA CCn1ccnc(N2CCC(/N=C(/O)c3cc(C)nc(O)c3)CC2)c1=O 328630336 JGSZNYCHXFBEOH-UHFFFAOYSA-N 357.414 1.646 30 50 FDEA O=C1Oc2ccccc2C(=O)/C1=C\NC1CCN(c2ncccn2)CC1 828327483 VNZIVMIXJINLNP-NTCAYCPXSA-N 350.378 1.721 30 50 FDEA C=CCCC[C@@H]1NC(=O)[C@@H](Cc2cncc(Br)c2)NC1=O 2325776901 MMLHTQZXUDZJAO-QWHCGFSZSA-N 352.232 1.726 30 50 FDEA C#CCCC1(CCC(=O)N2CCc3nc[nH]c3[C@@H]2c2ccnn2C)N=N1 2325886291 DVORZQGDNMYWQT-KRWDZBQOSA-N 351.414 1.973 30 50 FDEA COc1cc(C#N)ccc1OCC(=O)N(CCC(=O)O)C1CCOCC1 328595502 WQYQSMJBCVRUGG-UHFFFAOYSA-N 362.382 1.428 30 50 FDEA N#Cc1ccc(O[C@@H]2COCC[C@H]2NC(=O)COc2cccnc2)cc1 223221313 JTUXJDWHLHTMKA-QZTJIDSGSA-N 353.378 1.685 30 50 FDEA CC(C)(O)C#Cc1ccc(C(=O)N2CCC[C@@H](C(=O)N3CCOCC3)C2)o1 244712695 KUPNRPUCQLBZDK-OAHLLOKOSA-N 374.437 1.113 30 50 FDEA C[C@@H]1CC[C@@H](NC(=O)c2ccc(F)o2)CN1C(=O)c1cnn(C)c1C#N 1875406724 KVNKQHTZABABER-GHMZBOCLSA-N 359.361 1.447 30 50 FDEA N#Cc1ccc(C(=O)N2CCC(c3nccc(N4CCOCC4)n3)CC2)[nH]1 952892938 QABRCYXOVMOSNK-UHFFFAOYSA-N 366.425 1.533 30 50 FDEA C=CCN1C[C@@H](C(=O)Nc2ccc(C)c(NC(=O)CN(C)C)c2)CC1=O 952961159 QDKUAMMQANCAIT-AWEZNQCLSA-N 358.442 1.468 30 50 FDEA CC(C)[C@H](NS(=O)(=O)c1cc(Br)ccc1C#N)C(N)=O 225834816 YXUDQSZVWYBFES-NSHDSACASA-N 360.233 1.109 30 50 FDEA CC(C)(O)C#Cc1ccc(C(=O)N2CCC[C@H](CS(C)(=O)=O)C2)o1 1506405929 OSTGSVVXRLQFPQ-ZDUSSCGKSA-N 353.440 1.299 30 50 FDEA COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)C[C@H](C)C2)[C@H]1c1ccccc1 10339296 DRMHPLAMZOEKED-MLGOLLRUSA-N 366.417 1.896 30 50 FDEA Cn1ccnc1[C@H](O)[C@@H]1CCCN(c2cc(N)c([N+](=O)[O-])c(C#N)c2)C1 286267805 QJZJFUOJQJQKQB-BDJLRTHQSA-N 356.386 1.732 30 50 FDEA CNC(=O)Cn1cc(-c2ccc(C(=O)N3CCC[C@@H](C#N)C3)cc2)cn1 534649426 SPIBONJLHAIYLD-AWEZNQCLSA-N 351.410 1.672 30 50 FDEA N#Cc1cc(C(=O)N2CCC(C[C@H]3OCC[C@H]3C(N)=O)CC2)ccc1F 952885929 CJMIKWINZBZERM-NVXWUHKLSA-N 359.401 1.830 30 50 FDEA COc1ccccc1[C@@H]1C2=C(CCCC2=O)Nc2c1c(=O)[nH]c(=O)n2C 4839657 DLSKFGMTFFWVQP-CQSZACIVSA-N 353.378 1.647 30 50 FDEA C=C(C)COc1cccc(C(=O)N2CCC(NS(C)(=O)=O)CC2)c1 55368785 FLCBFNDRLXUEJZ-UHFFFAOYSA-N 352.456 1.795 30 50 FDEA N#Cc1ccccc1N1CCN([C@H]2CCN(C3CCOCC3)C2=O)CC1 370057196 VMVXASYZZLLWRV-IBGZPJMESA-N 354.454 1.460 30 50 FDEA C=CCN1C[C@H](C(=O)N2CCCN(C3Cc4ccccc4C3)CC2)CC1=O 820474884 UKEMQIMPNVYIOE-LJQANCHMSA-N 367.493 1.723 30 50 FDEA CN(C[C@@H](O)c1ccc(C#N)cc1)C(=O)Nc1cn([C@@H]2CCOC2)nn1 1875405247 BESNXOIPHCCWKQ-HUUCEWRRSA-N 356.386 1.308 30 50 FDEA CC(C)(O)C#Cc1cccc(C(=O)N2CCN(CC3CC3)[C@@H](CCO)C2)c1 952868832 UIEHQKAGSVMNDG-FQEVSTJZSA-N 370.493 1.728 30 50 FDEA CC(C)(C)n1ncnc1CNC(=O)N1CCN(c2ccc(C#N)cn2)CC1 282611891 JISVLTIYLDRYOI-UHFFFAOYSA-N 368.445 1.332 30 50 FDEA Cc1ccccc1CN1CCCN(C(=O)CN2CCO[C@@H](C#N)C2)CC1 247577491 IAADPLVUZPSMIP-IBGZPJMESA-N 356.470 1.254 30 50 FDEA COc1ccc2c(c1)OC(C)(C)CN(C(=O)NCCn1cnc(C#N)n1)C2 420875035 ZAGNWQSLBQPSNB-UHFFFAOYSA-N 370.413 1.541 30 50 FDEA Cc1nn(-c2ccc3nncn3n2)c2c1[C@H](c1ccc(C#N)cc1)CC(=O)N2 40285389 ZGBLTOMVQKSYSS-AWEZNQCLSA-N 370.376 1.964 30 50 FDEA N#C[C@H]1CNCC12CC(C(=O)N(Cc1ccc(C(N)=O)cc1F)C1CC1)C2 1875315076 HFGCLAVGKOSLLD-CHWWFWEZSA-N 370.428 1.555 30 50 FDEA N#Cc1cccc(NC(=O)c2cccc(NC(=O)N[C@@H]3CNC(=O)C3)c2)c1 170609695 LBJGWYZDORYMET-INIZCTEOSA-N 363.377 1.821 30 50 FDEA Cc1cc(C)n(CCN2C(=O)N[C@H](Cc3ccccc3)C2=O)c(=O)c1C#N 67621316 HNCIAELITIOXJM-QGZVFWFLSA-N 364.405 1.500 30 50 FDEA C=CCN1CC[C@]2(CCC1=O)CN(Cc1nc(C3CC3)no1)CCN2C 248005844 BXZUBFYCNQDFAR-LJQANCHMSA-N 359.474 1.632 30 50 FDEA CCCCN1CCn2nc(CNS(=O)(=O)c3ccc(C#N)cc3)cc2C1 299770192 QEOIIYTYYUAOOA-UHFFFAOYSA-N 373.482 1.849 30 50 FDEA Cc1nn(C)c2[nH]c(=N[C@H](C)[C@@H]3CCN(C(=O)C4CC4)C3)c(C#N)cc12 1875336530 AFVBTZRYFHQGLQ-BXUZGUMPSA-N 352.442 1.629 30 50 FDEA CN(C)c1nc(O)cc(CN(C)[C@@H]2CCN(c3cccc(F)c3C#N)C2)n1 275550651 FZAYZNNWPMUDSZ-CQSZACIVSA-N 370.432 1.970 30 50 FDEA CCOC1(OCC)N=C(N)[C@]2(C#N)[C@H](c3ccc(NC(C)=O)cc3)[C@]12C#N 169294518 JPTLDLHITTZRAB-SZMVWBNQSA-N 367.409 1.860 30 50 FDEA N#Cc1ccc(N2CCN(S(=O)(=O)[C@@H]3CCOC3)CC2)c(Cl)c1 332464289 QMWRQSUXNLQSNJ-CYBMUJFWSA-N 355.847 1.452 30 50 FDEA C#CCn1cc(CN(C)S(=O)(=O)c2cc(C(=O)OC)c(Cl)o2)cn1 2325765470 LPCWGFKMWDRLAN-UHFFFAOYSA-N 371.802 1.370 30 50 FDEA COc1ccc(CN2CC[C@H](NC(=O)c3ccc(C#N)nc3)C2=O)cc1 374221208 VOXSOIVYPRGPIK-KRWDZBQOSA-N 350.378 1.493 30 50 FDEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(=O)C[C@H]2c1cccc(OC)c1OC 101992433 JCMCWRLKMVFZDA-XAGWURHQSA-N 373.405 1.960 30 50 FDEA COCCN1C[C@@]2(CCCN(C(=O)c3ccc(C#N)nc3)C2)CCC1=O 77377284 ATUXKETZWRILDE-LJQANCHMSA-N 356.426 1.444 30 50 FDEA Cc1ccc(C#N)c(N2CC[C@@]3(O)CCN(C(=O)N4CCCC4)C[C@H]3C2)n1 95359707 HFIKMHLJBXGTDJ-YLJYHZDGSA-N 369.469 1.741 30 50 FDEA Cc1nn(C)c(C)c1[C@H]1OCC[C@@H]1CNS(=O)(=O)CC1(C#N)CC1 886045034 XYDRUHDNMYQYLB-HIFRSBDPSA-N 352.460 1.338 30 50 FDEA C[C@H]1C(=O)N2CCC[C@@H]2CN1S(=O)(=O)c1ccc(C#N)cc1Cl 1772702975 BPBFOIFSYFGLDV-CMPLNLGQSA-N 353.831 1.595 30 50 FDEA CCn1cnnc1[C@@H]1CN(C(=O)C2(c3ccc(C#N)cc3)CC2)CCO1 364602859 QNLPUBVEFGFKLM-INIZCTEOSA-N 351.410 1.801 30 50 FDEA CN(C)CCN1CC2(CCC1=O)CCN(C(=O)c1cc(C#N)cn1C)CC2 91663594 CWCDPAJHHDBZEX-UHFFFAOYSA-N 371.485 1.303 30 50 FDEA CO[C@@H]1O[C@@H]2C[C@H](c3ccccc3)O[C@@H]2[C@H](OS(C)(=O)=O)[C@@H]1N=[N+]=[N-] 230095108 MUSCQDNHHLDDOY-PEZGRIKUSA-N 369.399 1.912 30 50 FDEA N#C[C@]12CCCCC[C@@H]1CN(C(=O)c1cnn3cc(C(N)=O)cnc13)C2 1875356636 OCCUIRKKCVRGHK-ACJLOTCBSA-N 352.398 1.374 30 50 FDEA N#Cc1ccccc1N1CCCN(S(=O)(=O)c2cnc3n2CCC3)CC1 329997228 QDJGSLXKVWVGQI-UHFFFAOYSA-N 371.466 1.602 30 50 FDEA CN(C)[C@@H]1CN(C(=O)C2(c3cccc(C#N)c3)CC2)C[C@@H]1n1ccnn1 888094501 WLSIAFONHMWGHU-SJORKVTESA-N 350.426 1.195 30 50 FDEA Cn1c(CO)nnc1[C@@H]1CCCN(C(=O)c2ccc(C#CC(C)(C)O)o2)C1 1506406124 QDLHPKVJCVAESD-CYBMUJFWSA-N 372.425 1.043 30 50 FDEA Cc1c([C@H]2CN(Cc3ccc(Cl)cc3C#N)C[C@@H]2C(N)=O)cnn1C 886071960 SDXUVAVROKTXAW-SJORKVTESA-N 357.845 1.955 30 50 FDEA C=CCn1c(=O)c2c(nc3n(-c4ccccc4N)c(C)c(C)n23)n(C)c1=O 8725096 VSZMXELJOYCUAE-UHFFFAOYSA-N 364.409 1.524 30 50 FDEA C=CCOc1ccc(NC(=O)C2CCN(S(=O)(=O)N(C)C)CC2)cc1 10330960 FURHPEODIDDZGL-UHFFFAOYSA-N 367.471 1.708 30 50 FDEA Cc1noc([C@H]2C[C@H](O)CN2S(=O)(=O)c2ccc(Cl)cc2C#N)n1 328618173 DLXKONVJQZFHIG-NWDGAFQWSA-N 368.802 1.400 30 50 FDEA N#Cc1ccc(O[C@@H]2CCOC[C@H]2NC(=O)CCc2cnccn2)cc1 219501984 YQWLZOFFCOMBCW-QZTJIDSGSA-N 352.394 1.634 30 50 FDEA O=C(CCCc1ccc(N2C(=O)C=CC2=O)cc1)ON1C(=O)CCC1=O 1579978 PMJWDPGOWBRILU-UHFFFAOYSA-N 356.334 1.046 30 50 FDEA in-vitro Cc1cc(=O)n2c3ccccc3n(C[C@H](O)CN3CCOCC3)c2c1C#N 20481493 KFGWRNFKYNDNAM-OAHLLOKOSA-N 366.421 1.127 30 50 FDEA C=CCS(=O)(=O)N1CCC[C@]2(CCC(=O)N(Cc3cccnc3)C2)C1 77323160 XQZJEKVZJPADLX-GOSISDBHSA-N 363.483 1.802 30 50 FDEA Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCO[C@H](c2ccco2)C1 176755428 KXYUCPXGNMUAKS-KRWDZBQOSA-N 355.394 1.989 30 50 FDEA C[C@H](CNS(=O)(=O)c1ccc(C#N)cc1Cl)N1CCCCC1=O 194602875 FUAVXUURBCJXEF-LLVKDONJSA-N 355.847 1.891 30 50 FDEA C=CCn1c(SCC(N)=O)nnc1[C@H](C)NC(=O)c1ccccc1F 8783828 BJMQQXGMFCPYAW-JTQLQIEISA-N 363.418 1.672 30 50 FDEA Cc1cc(N2CC[C@@H](N(C)Cc3cc(O)nc(N)n3)C2)c(C#N)c(C)n1 328624828 CQIKQILSEXCLQO-CQSZACIVSA-N 353.430 1.359 30 50 FDEA Cn1nccc1C/N=C(/O)N1CC[C@H](Oc2cccnc2N2CCCC2)C1 328644818 ZJWWPSSCDBZRFW-INIZCTEOSA-N 370.457 1.983 30 50 FDEA Cc1nc(O)c(C#N)cc1C(=O)N1CC[C@@]2(CCCN(CC3CC3)C2=O)C1 91416475 HJMOEZDRGIWSSA-FQEVSTJZSA-N 368.437 1.832 30 50 FDEA CC1(F)CC(NC(=O)[C@@]23CCOC[C@@H]2CN(c2nccnc2C#N)C3)C1 952850128 ZENJGDZGJPRWCO-SUJUFDHTSA-N 359.405 1.198 30 50 FDEA Cc1nc(CN2CC[C@H](NC(=O)c3ccc(C#N)nc3)[C@@H](O)C2)cs1 1565513167 UGZXQORBFMAFOW-HOTGVXAUSA-N 357.439 1.083 30 50 FDEA CC1(C)C[C@]2(CO1)CN([C@H]1CCN(c3ccc(C#N)cc3)C1=O)CCO2 2325771998 KRDAPIQCBGYLMT-FXAWDEMLSA-N 355.438 1.933 30 50 FDEA C=C(C)COc1cccc(C(=O)N2CCN(C(=O)c3nc[nH]n3)CC2)c1 55369949 HNAKGKKKJWOWJG-UHFFFAOYSA-N 355.398 1.358 30 50 FDEA C[C@H](N1CCN(/C(O)=N/C[C@H]2CCCS(=O)(=O)C2)CC1)C(F)(F)F 329704631 JOCMZRGIBBKVJF-NWDGAFQWSA-N 371.425 1.294 30 50 FDEA Cc1nn(C)c(NNS(=O)(=O)c2cccc(C(F)(F)F)c2)c1C#N 1875349989 WBUFSJPRHGZXRB-UHFFFAOYSA-N 359.333 1.924 30 50 FDEA C=CCN1C[C@H](C(=O)Nc2ccc(NC(=O)COC)c(OC)c2)CC1=O 952869658 KZDTYEATUVRJTM-GFCCVEGCSA-N 361.398 1.253 30 50 FDEA C=CC1(CNC(=O)C(=O)N2CCN(C(=O)c3ccc(F)cc3)CC2)CCC1 2325787212 JXYSOFVBAFEPRP-UHFFFAOYSA-N 373.428 1.583 30 50 FDEA C#CCCC1(CCC(=O)N[C@H]2C[C@@H](C(=O)OC)[C@@H]3OC(C)(C)O[C@H]23)N=N1 2325892921 QTHCOWKAAOBGCL-PAPYEOQZSA-N 363.414 1.540 30 50 FDEA CC(C)Cn1c(N/N=C/c2ccc(F)cc2)nc2c1c(=O)[nH]c(=O)n2C 4812808 OHZKKIGNRVWDCZ-UFWORHAWSA-N 358.377 1.664 30 50 FDEA CS(=O)(=O)N1CCN(C/C(O)=N/CC2C3CC4CC(C3)CC2C4)CC1 329033640 QMZUTHGUSRGBRZ-UHFFFAOYSA-N 369.531 1.592 30 50 FDEA C#CC[C@@H]1NC(=O)N(C[C@@H](O)CO[C@@H](C)c2ccc(Cl)cc2)C1=O 241684867 QFWHAZHFYHGDIG-GLQYFDAESA-N 350.802 1.722 30 50 FDEA Cc1cc(C(=O)N2CC(=O)N(c3ccccc3C#N)C[C@@H]2C)c(=O)[nH]c1C 82161248 LMYUEHDQRIBRPX-ZDUSSCGKSA-N 364.405 1.741 30 50 FDEA CCN1C[C@@H](C(=O)N2CCCN(c3nc(C)ccc3C#N)CC2)CC1=O 1772811063 NVDZFPSZXOEDAW-INIZCTEOSA-N 355.442 1.169 30 50 FDEA C[C@]12[C@@H]([C@H]3C=C[C@@]1(C)n1c(=O)n(-c4ccccc4)c(=O)n13)[C@@]1(C)O[C@]21C 104285176 QISZJRBZRTYOQY-LTFKHPSXSA-N 351.406 1.824 30 50 FDEA Cc1c([C@H]2[C@H](CNCc3cc(C#N)n(C)c3C)CC(=O)N2C)cnn1C 328634827 UGXWEYJJBJOPPS-HNAYVOBHSA-N 354.458 1.556 30 50 FDEA CN1CC(=O)OB([C@H](C=O)c2ccc(-c3ccccc3)cc2)OC(=O)C1 169794875 NCEPIJVLNIWPDT-QGZVFWFLSA-N 351.167 1.695 30 50 FDEA CC1=C[C@@H]2[C@H](CC=C(CO)[C@H](O)[C@@H]3[C@H](O)[C@H](C)C[C@@]3(O)C1=O)C2(C)C 1525706061 XKXYJTIBKZGIPR-VHDOFKOWSA-N 350.455 1.205 30 50 FDEA biogenic Cc1ncc(C(=O)N[C@](C)(CNC(=O)c2ccc(C#N)cn2)C(C)C)[nH]1 2325868596 CKNBIDMPQXWWAJ-GOSISDBHSA-N 354.414 1.559 30 50 FDEA CN1CC[C@H](N2CCC(NC(=O)c3cc(C#N)cc(N(C)C)c3)CC2)C1=O 425316087 XPONBHVWXFLUPM-SFHVURJKSA-N 369.469 1.049 30 50 FDEA CN(C[C@@H]1CCCN(C)[C@H]1c1cnn(C)c1)/C(O)=N/Cc1ccnn1C 328614538 AIKMBFJOVPBRDG-WMLDXEAASA-N 359.478 1.583 30 50 FDEA N#Cc1ccc(C(=O)N2CCc3[nH]c(-c4ccc(C(N)=O)cc4)nc3C2)cn1 219537539 NSYZIVMFDFAGOI-UHFFFAOYSA-N 372.388 1.641 30 50 FDEA Cn1cnnc1C[C@@]1(O)CCCN(C(=O)c2cc(C#N)ccc2Cl)C1 886084901 NRIYWIFNZMTVDO-KRWDZBQOSA-N 359.817 1.550 30 50 FDEA Cc1noc([C@@H]2CC[C@H](CNS(=O)(=O)Cc3cccc(C#N)c3)O2)n1 275313302 OAUDWKXKCJTHJC-CABCVRRESA-N 362.411 1.589 30 50 FDEA Cc1c(C(=O)N2CCC[C@@H](C(=O)c3nccn3C)C2)cnc(O)c1C#N 77340529 IOSUIXTXAVKDKZ-GFCCVEGCSA-N 353.382 1.436 30 50 FDEA C=CCN1C[C@H](C(=O)N2CCC3(CCC(=O)N(C4CC4)C3)CC2)CC1=O 91620887 LXDBEJVXFKADMF-OAHLLOKOSA-N 359.470 1.415 30 50 FDEA CCOC(=O)C1=C(N2CCCCC2)[C@@]2(CC1=O)C(=O)N=C1C(C)=CC=CN12 205105192 WZHBYTVHUFURPY-FQEVSTJZSA-N 369.421 1.715 30 50 FDEA in-vitro N#CC1(C(=O)N2CC[C@@H](NC(=O)c3n[nH]c4c3CCCC4)[C@@H](F)C2)CC1 2325867369 UDMUYRGONBHYHD-GXTWGEPZSA-N 359.405 1.261 30 50 FDEA Cc1c(C(=O)N2CCN(c3ncnc4ccccc34)CC2)cnc(O)c1C#N 72433352 HERWTWBXJCBKGO-UHFFFAOYSA-N 374.404 1.873 30 50 FDEA COc1ccc2c(=O)n(CC(=O)N3CCC[C@@H](C#N)C3)ccc2c1OC 95512565 OWUIJNOTDPLJFZ-ZDUSSCGKSA-N 355.394 1.781 30 50 FDEA N#Cc1ccccc1OCC(=O)N[C@@H]1CCCN(c2cccnc2)C1=O 183110299 STSDBFBCSGNVMP-MRXNPFEDSA-N 350.378 1.644 30 50 FDEA CS[C@H](CO)[C@@H](C)Nc1ccc(C#N)cc1S(=O)(=O)NC(C)C 170602005 FTSBEJQRCLINTH-BXUZGUMPSA-N 357.501 1.769 30 50 FDEA CCN1CC[C@@]2(CCC1=O)CN(Cc1ccc(C#CCO)cc1)CCN2C 95374435 XWWZRHAZIOKNRW-QFIPXVFZSA-N 369.509 1.549 30 50 FDEA CC(C)(C)OC(=O)N1CC[C@@H](C(=O)ON2C(=O)c3ccccc3C2=O)C1 1772785411 WWHDOUBQWTZHNY-LLVKDONJSA-N 360.366 1.998 30 50 FDEA COc1cc([C@H]2NC(=S)NC(C)=C2C(C)=O)ccc1O[C@@H](C)C(=O)O 5027734 HGIPQVZBQCEDCA-ZUZCIYMTSA-N 364.423 1.929 30 50 FDEA C#CCCC1(CCNC(=O)c2nn(-c3ccccc3)c(=O)cc2O)N=N1 2325900338 UPLOJMQYZAZQJG-UHFFFAOYSA-N 351.366 1.634 30 50 FDEA COc1ccc2c(c1)[C@@]1(CCO2)C[C@@H]1/C(O)=N/CCN1CCN(C)CC1 328603774 HEAGYCFDSKQQFA-YLJYHZDGSA-N 359.470 1.939 30 50 FDEA O=C(O)COc1ccccc1/C=N/n1c(S)nnc1-c1ccccn1 25762918 BLPVBRVTXKRYOL-GIJQJNRQSA-N 355.379 1.974 30 50 FDEA COCCn1cc([C@H]2[C@H](C/N=C(/O)COC)CC(=O)N2C(C)(C)C)cn1 328607988 XXLKCGDBOMGAOP-SUMWQHHRSA-N 366.462 1.821 30 50 FDEA CC1(C)OB(c2ccc(F)c(NC(=O)CN3CCOCC3)c2)OC1(C)C 230553993 XHAYCMGMCJGVOZ-UHFFFAOYSA-N 364.226 1.396 30 50 FDEA C=CCN1C[C@]2(C(=O)O)CN(c3ncccc3C(F)(F)F)C[C@@H]2C1=O 215300113 DICWHQWXIOMOEN-ABAIWWIYSA-N 355.316 1.636 30 50 FDEA C=CCN1C[C@]2(C(=O)O)CN(c3ccc(C(F)(F)F)cn3)C[C@@H]2C1=O 220031372 ZOSGFGSCLMSYEA-ABAIWWIYSA-N 355.316 1.636 30 50 FDEA CC#CCN(Cc1ccco1)C(=O)C[C@H]1C(=O)NCCN1CCC(C)C 12439446 LYXDPZFTYIKBQM-SFHVURJKSA-N 359.470 1.868 30 50 FDEA C[C@@H]1O[C@H](C)Cc2c(C(=O)N3CCN(c4cccc(C#N)n4)CC3)n[nH]c21 1857529069 MJMNZNDVDWPXAS-OLZOCXBDSA-N 366.425 1.661 30 50 FDEA CCc1ccnc(C/N=C(/O)N2CCC[C@@H](CNS(C)(=O)=O)C2)c1 331254730 UGIBPQUXSMZUIR-AWEZNQCLSA-N 354.476 1.319 30 50 FDEA Cc1ccc(C#N)c(N2CCC[C@H](C(=O)N3CC(=O)N(C4CC4)C3)C2)n1 365778275 PGBCTGMJAAHWJO-HNNXBMFYSA-N 353.426 1.269 30 50 FDEA Cn1c(CN2CCOCC2)nnc1[C@H]1CCCN(c2cccc(C#N)n2)C1 72411848 XUVDHKREPVHFHW-HNNXBMFYSA-N 367.457 1.298 30 50 FDEA N#Cc1cc2n(n1)CCCN(C(=O)NCCc1noc([C@@H]3CCCO3)n1)C2 584884523 ZULOBABNZUWKKU-AWEZNQCLSA-N 371.401 1.147 30 50 FDEA CN(C)C[C@@]1(CO)CCCN(S(=O)(=O)c2ccc(C#N)cc2Cl)C1 952973885 GSYQGMYXEJWUBE-INIZCTEOSA-N 371.890 1.536 30 50 FDEA C=CCN(CC=C)C(=O)C[C@H]1C(=O)NCCN1Cc1ccccc1OC 12373183 WUIVRTKKYYOCRU-KRWDZBQOSA-N 357.454 1.586 30 50 FDEA N#Cc1ccc(-c2nnc3n2C[C@]2(CCN(C(=O)c4ccc[nH]4)C2)OC3)cc1 1857690395 ALQARAKJFSDYPU-HXUWFJFHSA-N 374.404 1.960 30 50 FDEA CCn1nccc1[C@@H]1NC(=O)CC[C@H]1NCc1ccc(OC)c(C#N)c1 849366611 PSAXTBSCSRBQJO-DNVCBOLYSA-N 353.426 1.893 30 50 FDEA N#Cc1sccc1S(=O)(=O)Nc1ccc(-n2cc(CO)nn2)cc1 2325841060 BOYRORREHILJAO-UHFFFAOYSA-N 361.408 1.494 30 50 FDEA CNC(=O)c1cc(NC(=O)[C@]2(C#N)C[C@H]2C(F)(F)F)cc(C(=O)NC)c1 2325872715 KUIKZJTTZVLQDT-ABAIWWIYSA-N 368.315 1.436 30 50 FDEA C#CCCC1(CCNC(=O)CCC(=O)N2CC(=O)Nc3ccccc32)N=N1 2325887307 FNNZIPILITVQBM-UHFFFAOYSA-N 367.409 1.834 30 50 FDEA CN(C)Cc1cc(O[C@@H]2CCN(C(=O)c3ccc(C#N)n3C)C2)ccn1 886095045 KRFRCKLGZVFPMT-QGZVFWFLSA-N 353.426 1.647 30 50 FDEA Cc1ccc(S(=O)(=O)/N=C(\CN2CCCCC2)N2CCOCC2)cc1 13771905 IBSHCQFKTZBENX-VHEBQXMUSA-N 365.499 1.900 30 50 FDEA C[C@]1(C(=O)NC2CCN(c3ncccc3C#N)CC2)CC12CCNCC2 1857707097 ZKXQGNMPQPNBRO-LJQANCHMSA-N 353.470 1.818 30 50 FDEA C[C@H]1C[C@H]2[C@@H]3CC[C@@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12 118913367 VHRSUDSXCMQTMA-ZFBRXEBUSA-N 374.477 1.804 30 50 FDEA C[C@H](CNC(=O)N1CCN(Cc2ccc(C#N)cc2)CC1)N(C)C1CC1 264317129 SENKDRXFBBYFJP-MRXNPFEDSA-N 355.486 1.868 30 50 FDEA CC(C)[C@H]1CN(Cc2cncn2C)C[C@@H]1NC(=O)C1(C#N)CCOCC1 91818231 MRMRIBTYOPTHKF-SJORKVTESA-N 359.474 1.313 30 50 FDEA Cn1cnnc1C[C@]1(O)CCCN(Cc2cn3ccccc3c2C#N)C1 888077250 WFYZYCVECDPBLA-LJQANCHMSA-N 350.426 1.509 30 50 FDEA Cc1c(Br)cc(C#N)c(=O)n1CC(=O)N1C[C@H](C)O[C@@H](C)C1 185928299 TULVJQQMFOBCSB-UWVGGRQHSA-N 368.231 1.427 30 50 FDEA CC(=O)C1=C(O)C(=O)N(CCN2CCNCC2)[C@@H]1c1ccc(Cl)cc1 19867893 MATZLYLTGXNBJX-MRXNPFEDSA-N 363.845 1.530 30 50 FDEA N#Cc1ccc(F)c(CS(=O)(=O)N2CC(=O)N[C@H]3CCCC[C@@H]32)c1 164453548 LNLVOJJSKKPDRS-GJZGRUSLSA-N 351.403 1.270 30 50 FDEA C#CCCC1(CCC(=O)N[C@@H]2CCN(c3cnnc(O)c3Cl)C2)N=N1 2325886889 MXVVPLDCUYTRPZ-LLVKDONJSA-N 362.821 1.886 30 50 FDEA Cc1cccc2c1OC[C@H](/N=C(/O)N1CCc3c(ncn(C)c3=O)C1)C2 329756294 YOAFCRHRXIEZGV-CQSZACIVSA-N 354.410 1.365 30 50 FDEA COC(=O)[C@@]1(C#N)[C@@H]2C=CC(C(C)=O)=CN2[C@H](C(N)=O)[C@H]1c1ccsc1 239306246 GPSGUKDGQLYUDT-KRXQYRFLSA-N 371.418 1.095 30 50 FDEA N#Cc1cccc(N2CCCO[C@@H](CNC(=O)c3ccnc(O)c3)C2)n1 888103478 JNAKWVTUTZRYPK-HNNXBMFYSA-N 353.382 1.079 30 50 FDEA N#Cc1cccc(S(=O)(=O)N[C@H]2CCOC[C@@H]2Oc2ccccn2)c1 1565514255 SUFUFHJFEHPADP-HOTGVXAUSA-N 359.407 1.468 30 50 FDEA CNc1ccc(C#N)cc1NS(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C 170619877 RBHKESQKWWNOEX-UHFFFAOYSA-N 371.422 1.591 30 50 FDEA O=C(C[n+]1cc(O)on1)N1CCC[C@@H](CCc2ccc(F)cc2F)C1 12480958 GMQAIVQFPFAPTD-LBPRGKRZSA-O 352.361 1.817 30 50 FDEA C=C(C)COc1cccc(C(=O)N[C@H]2C[C@H](c3nnc(CO)n3C)C2)c1 222543543 LNZWMAFGBRETBL-GASCZTMLSA-N 356.426 1.938 30 50 FDEA C=CCN1CC2(CCC1=O)CCN(C(=O)c1ccc3[nH]nnc3c1)CC2 91505672 QTGBETCABPNMET-UHFFFAOYSA-N 353.426 1.989 30 50 FDEA CN(CCNC(=O)N1CCC(C#N)(c2ccccc2)CC1)S(C)(=O)=O 584899608 NGULDHYPJUNSMO-UHFFFAOYSA-N 364.471 1.145 30 50 FDEA O=C(OCc1ccc([N+](=O)[O-])cc1)ON1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 100046509 JQPBWZAECBQIKQ-AUZPSNTRSA-N 358.306 1.970 30 50 FDEA in-vitro C[C@H](O)CN(C)S(=O)(=O)c1cc(Br)c(C#N)cc1F 253428640 KISYPALUUAUOPH-ZETCQYMHSA-N 351.197 1.461 30 50 FDEA Cc1cc(C#N)nc(N2CCN(C(=O)c3cncn3C(C)C)C[C@@H]2C)n1 1875359381 BOPNNHCOCXSGRO-AWEZNQCLSA-N 353.430 1.785 30 50 FDEA C=C1C(=O)O[C@@H]2C=C(C)C[C@H](O)C=C(C)C[C@@H](OC(=O)/C(=C\C)CO)[C@@H]12 299806675 JZJVLLYTTWUPBF-KKFIOPKMSA-N 362.422 1.982 30 50 FDEA biogenic,in-vitro C=CCn1nc(C(=O)O)c2c1CC[C@H](N(C)Cc1cnc(NC)nc1)C2 67694659 JUXDCPMZLIIXLU-ZDUSSCGKSA-N 356.430 1.588 30 50 FDEA Cc1n[nH]c(C)c1N=C(O)CN1CCC(S(=O)(=O)N2CCCC2)CC1 328661235 WPWIOMYHMCIIOX-UHFFFAOYSA-N 369.491 1.505 30 50 FDEA Cc1ccn(CC(=O)N2CCN(C(=O)c3cccs3)CC2)c(=O)c1C#N 332499614 YKQOWPVEPFNUNS-UHFFFAOYSA-N 370.434 1.075 30 50 FDEA C#CCSc1nnc(NC(=O)CSc2nc(N)cc(O)n2)s1 334160643 JGKFTEZLJDPIBF-UHFFFAOYSA-N 354.442 1.072 30 50 FDEA C=CC[C@@]1(CO)CCCN(S(=O)(=O)c2ccc(C(=O)NC)cc2)C1 91665147 IONJYHLKGFDTSC-QGZVFWFLSA-N 352.456 1.386 30 50 FDEA C=CCNC(=S)N1CCN(CCNC2=CC(=O)CC(C)(C)C2)CC1 95482944 IOBAVCFKMKOXON-UHFFFAOYSA-N 350.532 1.527 30 50 FDEA C=C(C)COCCN(CC(=O)NC)C(=O)c1cnc2onc(CC)c2c1 1875384008 JFLNCDHBNPATBL-UHFFFAOYSA-N 360.414 1.566 30 50 FDEA CCn1nc(CO)c2c1CCN(C(=O)c1ccc(C#CC(C)(C)O)o1)C2 1506419787 JRFIQUZNUJTLSW-UHFFFAOYSA-N 357.410 1.309 30 50 FDEA COc1cc(C#N)ccc1OC[C@@H]1CCCN(CCN2CCOCC2)C1 1875239791 GJQCCWSNQXIRLQ-GOSISDBHSA-N 359.470 1.990 30 50 FDEA CC(C)[C@@H](NS(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1)C(=O)O 261656065 IMAPUUBCTHVODG-LLVKDONJSA-N 350.318 1.965 30 50 FDEA Cn1nc(C(=O)NC2CCN(c3ncccc3C#N)CC2)c2c1CCCC2 534662751 YOFLWMNKYOETLB-UHFFFAOYSA-N 364.453 1.964 30 50 FDEA N#Cc1ccc(C(=O)N2CCCN(C(=O)Cc3ccsc3)CC2)cn1 1772708676 FDAONKDJBLUSFR-UHFFFAOYSA-N 354.435 1.932 30 50 FDEA CCCn1c(N/N=C(/C)c2ccccc2O)nc2c1c(=O)n(C)c(=O)n2C 4816048 UEZFJIVHUPTAHL-JAIQZWGSSA-N 370.413 1.385 30 50 FDEA CCn1cc(CN2CC[C@]3(OC)CC[C@@H](NC(=O)COC)C[C@H]23)cc1C#N 534640926 RTVRSXMQELSLRX-IMFGXOCKSA-N 374.485 1.654 30 50 FDEA C#CCn1ccc(CN(CC)C(=O)C(=O)Nc2ccc([C@H](C)N)cc2)n1 1875286051 CYDRNLVXGBFKFF-AWEZNQCLSA-N 353.426 1.523 30 50 FDEA COC(=O)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(=O)OC 2243171 QSOLRJAJYGNQPD-UHFFFAOYSA-N 350.114 1.737 30 50 FDEA in-vitro N#Cc1cccn(CC(=O)N2CCC(C(=O)N3CCCCCC3)CC2)c1=O 119066075 IUVFIPXNCCFKJW-UHFFFAOYSA-N 370.453 1.361 30 50 FDEA C=CC1(S(=O)(=O)NC(=O)[C@@H]2CC(=O)N([C@H](C)c3ccccc3)C2)CC1 2325817793 XGJDHNCSRFSCJD-UKRRQHHQSA-N 362.451 1.761 30 50 FDEA C=CCn1c(-c2cccs2)cn2cc(C(=O)N[C@H]3CCNC3)nc2c1=O 72426648 GQTLSPAYKDMPDK-LBPRGKRZSA-N 369.450 1.502 30 50 FDEA N#Cc1cnc(N2CC[C@H](CNC(=O)[C@H]3C[C@H]3F)C(F)(F)CC2)cn1 1875408007 MMFWHWBWJKFDTI-KGYLQXTDSA-N 353.348 1.674 30 50 FDEA C=CCN1C[C@H](C(=O)N2CCCN(C(=O)c3ccccc3)CC2)CC1=O 1772710424 AJMQZZVXTGBBDU-QGZVFWFLSA-N 355.438 1.396 30 50 FDEA O=[N+]([O-])c1ccccc1S(=O)(=O)Oc1ccccc1/C=N/n1cnnc1 2964092 XAEXPOSAUPSWDR-GIJQJNRQSA-N 373.350 1.836 30 50 FDEA CC1=C[C@@H]2[C@H](CC=C(CO)[C@H](O)[C@@H]3[C@H](O)[C@H](C)C[C@]3(O)C1=O)C2(C)C 1525706060 XKXYJTIBKZGIPR-UIGNGURZSA-N 350.455 1.205 30 50 FDEA biogenic C[C@H](c1nnnn1C1CC1)N1CCN(Cc2ccc(C#N)cc2)C(=O)C1 365233937 LCPXAHPGNXXIOI-CYBMUJFWSA-N 351.414 1.285 30 50 FDEA 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)CO 78807641 OIGNJSKKLXVSLS-KSKPGIFSSA-N 360.450 1.558 30 50 FDEA in-vitro C=CCNS(=O)(=O)c1cc(N2CCCCS2(=O)=O)ccc1OC 12004526 PVKJFJJUZSWXCN-UHFFFAOYSA-N 360.457 1.090 30 50 FDEA C[C@@H](CNC(=O)N1CCN(Cc2ccc(C#N)cc2)CC1)N(C)C1CC1 264317125 SENKDRXFBBYFJP-INIZCTEOSA-N 355.486 1.868 30 50 FDEA N#Cc1ccc(C(=O)NCCCCCNC(=O)[C@H]2C[C@@](F)(CO)C2)s1 2325872244 ONCXLWVSMBCXHE-QASKLWRZSA-N 367.446 1.747 30 50 FDEA N#Cc1c[nH]c(C(=O)N2CCC[C@@]23CCCN([C@H]2CC[C@H](O)CC2)C3=O)c1 2356158928 FJJXSADQTIRPAH-JXXFODFXSA-N 370.453 1.787 30 50 FDEA N#Cc1cc2c(nc1N1CCOC[C@](O)(CN3CCCC3)C1)CCCC2 77320811 CPNXNMJBBUXXSL-FQEVSTJZSA-N 356.470 1.496 30 50 FDEA CC[C@H]1CN(S(=O)(=O)Cc2cccc(C#N)c2)CCN1C[C@@H](C)O 122759600 WXGJCUBGQLMMJL-PBHICJAKSA-N 351.472 1.165 30 50 FDEA C[C@H]1CNC(=O)CCN1Cc1ccc(C(=O)Nc2ccc(C#N)cn2)cc1 65371453 JDJQMEIPBFHRLS-AWEZNQCLSA-N 363.421 1.916 30 50 FDEA C#CCN(C)CCCNC(=O)N1CCc2nnc(N3CCCC3)cc2C1 952893391 LMQNINNANOEWHS-UHFFFAOYSA-N 356.474 1.100 30 50 FDEA C#CCCC1(CCC(=O)NCc2c(C)nn(C)c2N2CCN(C)CC2)N=N1 2325893508 XGIQFPGTSXNTPC-UHFFFAOYSA-N 371.489 1.452 30 50 FDEA C#CCCC1(CCC(=O)Nc2ccc(C[C@H]3NC(=O)NC3=O)cc2)N=N1 2325894672 HFZLBRAQZANHKM-CQSZACIVSA-N 353.382 1.731 30 50 FDEA C=CCN(Cc1nc(-c2ccccc2)no1)C(=O)[C@@H](N)Cc1c[nH]cn1 55402275 MVGKSRMLUYZFOT-HNNXBMFYSA-N 352.398 1.544 30 50 FDEA N#Cc1cccc(NC(=O)c2cccc(CN3CCN(CCO)CC3)c2)c1 65493734 ZQWWTMVRYSRHNC-UHFFFAOYSA-N 364.449 1.920 30 50 FDEA N#Cc1ccccc1C(=O)N1CCc2c(nc(-c3cccnc3)[nH]c2=O)C1 71771655 ZYHDAEGTXANEIC-UHFFFAOYSA-N 357.373 1.902 30 50 FDEA CC(C)(O)C#Cc1ccc(C(=O)N2CCC[C@H](C(=O)N3CCOCC3)C2)o1 244712694 KUPNRPUCQLBZDK-HNNXBMFYSA-N 374.437 1.113 30 50 FDEA COCCN1C(=O)C[C@@H](CNCc2ccc(C#N)s2)[C@@H]1c1cnn(C)c1 275224691 CNIUAMPQBMDETK-SCLBCKFNSA-N 373.482 1.679 30 50 FDEA C[C@]12C[C@@H]3O[C@@]34[C@@H](CCC3=CC(=O)CC[C@@]34C)[C@@H]1CC[C@@]2(O)C(=O)CO 119303999 FJCQSIDXADHVFH-PMJYHDSJSA-N 360.450 1.942 30 50 FDEA biogenic CNS(=O)(=O)C[C@@H]1CCCN1C(=O)[C@H](C)/N=C(/O)c1cccc(C)c1 331170939 UJUDNGZTYMUXIU-ZFWWWQNUSA-N 367.471 1.228 30 50 FDEA Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCO[C@@H](c2ccco2)C1 176755443 KXYUCPXGNMUAKS-QGZVFWFLSA-N 355.394 1.989 30 50 FDEA N#Cc1cccc(C2(C(=O)N[C@@H]3C[C@H](Cn4cccn4)C[C@H]3O)CC2)c1 1875402095 BGCXNMOZZWUASU-CGTJXYLNSA-N 350.422 1.742 30 50 FDEA N#Cc1ccc(O[C@H]2CCOC[C@@H]2NC(=O)CCCn2ccnc2)cc1 1565516988 JZPDSJPCGSLFKI-ROUUACIJSA-N 354.410 1.888 30 50 FDEA C#CCCC1(CCC(=O)N2CCN(c3ccc4nncn4n3)CC2)N=N1 2325892697 XNMZVXVQQABYFF-UHFFFAOYSA-N 352.402 1.129 30 50 FDEA C#CCCC1(CCNC(=O)[C@@H]2CCn3c(nnc3C(F)(F)F)C2)N=N1 2325899983 GZDAZMPUNFQREM-SNVBAGLBSA-N 354.336 1.941 30 50 FDEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(=O)C[C@@H]2c1ccc([N+](=O)[O-])cc1 17073907 LPGCGFMXLPANNV-BCQZVRRWSA-N 358.350 1.851 30 50 FDEA CC(C)c1noc(CNC(=O)CN/C=C2/C(=O)Oc3ccccc3C2=O)n1 828032266 MWKKKXNGJBOYQJ-KPKJPENVSA-N 370.365 1.085 30 50 FDEA Cc1cc(Cn2nnc(NC(=O)COc3ccc(C#N)cc3)c2C)no1 1875256533 XAPZABGOIXFLOI-UHFFFAOYSA-N 352.354 1.820 30 50 FDEA CCNS(=O)(=O)[C@@H]1CCN(C(=O)N(CCC#N)c2ccccc2F)C1 225643669 VMVLQBFDPFFFII-CYBMUJFWSA-N 368.434 1.679 30 50 FDEA Cn1cc(C(=N)O)c([C@H]2CCCN(S(=O)(=O)c3ccccc3C#N)C2)n1 328603858 HHAXXPVIVLOGMR-ZDUSSCGKSA-N 373.438 1.743 30 50 FDEA CSc1ccc(C#N)cc1NC(=O)C(=O)N(C)CCN1CCCC1=O 2325729310 YUTJAWFQEJPVAX-UHFFFAOYSA-N 360.439 1.299 30 50 FDEA COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c([N+](=O)[O-])cc1OC 100531482 QGINOGHQZNHHKP-QCRKHBOKSA-N 371.349 1.753 30 50 FDEA CCn1cc(C2=NS(=O)(=O)N(C)C(/C(O)=N/c3cccnc3)=C2)c(C)n1 71754963 XFTSHJUOGZXJFR-UHFFFAOYSA-N 374.426 1.758 30 50 FDEA C[C@H](NC(=O)[C@H]1CC(C)(C)CN1C)[C@@H]1CCN(c2cncc(C#N)n2)C1 1875408523 YIZPCORHXCWDST-SQWLQELKSA-N 356.474 1.410 30 50 FDEA COC[C@H]1COCCN1C(=O)C1CCN(c2ccc(C#N)cc2F)CC1 886862771 NIPROQQEQKWTBU-INIZCTEOSA-N 361.417 1.788 30 50 FDEA CN1[C@@H](C(=O)Nc2ccc(C#N)cc2)C[C@@H](c2ccco2)NS1(=O)=O 13494644 UGBBSDCTSZJQCE-UONOGXRCSA-N 360.395 1.370 30 50 FDEA COc1ccc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc1[N+](=O)[O-] 245226658 HGPVHPLBJKBCKV-NDQFKHBDSA-N 367.361 1.990 30 50 FDEA N#Cc1c(Nc2cnn([C@@H]3CCS(=O)(=O)C3)c2)nnc2c1CCCC2 1875352711 AZEIQWCHVSWJIP-GFCCVEGCSA-N 358.427 1.527 30 50 FDEA C#CCCC1(CCNC(=O)[C@@H]2C[S@@](=O)[C@@H]3c4ccccc4C(=O)N23)N=N1 1875382160 SSEZWDHQLSHLHA-WZXMGIQQSA-N 370.434 1.354 30 50 FDEA Cn1ccc(C(=O)N[C@H]2CCOC[C@@H]2Oc2ccc(C#N)cc2)cc1=O 1565514165 SIILABFCEKMTSE-IRXDYDNUSA-N 353.378 1.223 30 50 FDEA C=C(C)CNC(=O)C[C@]1(c2ccccc2)CC(=O)N(CCCOC)C1=O 12198713 BITSDELGBLYOEU-HXUWFJFHSA-N 358.438 1.802 30 50 FDEA C=CCC(=O)N1C[C@@H](O)[C@H](CNC(=O)c2cc3ccccc3c(O)n2)C1 2325878622 WJBYRMIXEODGAU-CZUORRHYSA-N 355.394 1.066 30 50 FDEA N#Cc1ccc(N2CCC[C@H](N3CCN4C(=O)N=C(O)[C@@H]4C3)C2=O)cc1 329471126 ZHYVGIIEHFIJGE-GJZGRUSLSA-N 353.382 1.130 30 50 FDEA C[C@H](/N=C(/O)N1CCn2ncnc2C1)c1ccc(Br)cn1 329997420 QNZPBROTJJWBLT-VIFPVBQESA-N 351.208 1.926 30 50 FDEA N#Cc1cccnc1N1CCC(NC(=O)COC[C@H]2CCCCO2)CC1 218951067 ROLLWUZHBCVVJD-QGZVFWFLSA-N 358.442 1.624 30 50 FDEA COc1ccc(S(=O)(=O)N/N=C\c2cccc(O)c2O)cc1OC 32575656 OLICIIFFPUMFGS-SXGWCWSVSA-N 352.368 1.427 30 50 FDEA N#Cc1ccc(CCC(=O)N[C@@H]2C[C@H](Cn3ccnc3)C[C@H]2O)c(F)c1 1875402645 JQEARUPCZRYURU-BMGDILEWSA-N 356.401 1.782 30 50 FDEA CC(C)(O)C#Cc1cccc(C(=O)N2C[C@H](O)[C@@H](N3CCCCC3)C2)c1 1506425542 BLUDUBMEXRKFKZ-OALUTQOASA-N 356.466 1.480 30 50 FDEA CO[C@H](C(=O)N1CCCN(c2ncccc2C#N)CC1)c1cnn(C)c1 374182756 KGQWLCQOCANBQN-INIZCTEOSA-N 354.414 1.113 30 50 FDEA Cn1ccnc1[C@@H](O)[C@H]1CCCN(c2cc(N)c([N+](=O)[O-])c(C#N)c2)C1 286267821 QJZJFUOJQJQKQB-ZBEGNZNMSA-N 356.386 1.732 30 50 FDEA CCn1cc(CN2CCC3(CC2)C[C@@H](C(=O)O)N(C(C)=O)C3)cc1C#N 91644832 IQNSZHXRUQYDNW-KRWDZBQOSA-N 358.442 1.667 30 50 FDEA CNCc1cn(C[C@H]2CCCN(C(=O)Nc3ccc(C#N)cc3)C2)nn1 23250962 OGEYPRHHOCOTAP-HNNXBMFYSA-N 353.430 1.813 30 50 FDEA C=CCn1c(-c2cccc(Cl)c2)cn2cc(C(=O)NCCO)nc2c1=O 72407706 WBVCNAQCEIZEMB-UHFFFAOYSA-N 372.812 1.725 30 50 FDEA Cc1[nH]c(CN2CCn3nc([C@H](O)c4ccnn4C)cc3C2)cc1C#N 220146483 CLCWXHHIUUWCBQ-SFHVURJKSA-N 351.414 1.222 30 50 FDEA C=CCc1cc(C(=O)N2C[C@@H]3CCN(C)C[C@]3(C(=O)O)C2)ccc1OC 91848829 GXPMYGZHHXDLQS-JXFKEZNVSA-N 358.438 1.902 30 50 FDEA N#Cc1ccc(N2CCCN(C[C@@H](O)COC3CCOCC3)CC2)cc1 370346644 JPUDQOKCEXNGGL-LJQANCHMSA-N 359.470 1.627 30 50 FDEA C[C@@H]1CCCC[C@]12N=C(O)N(C/C(O)=N/[C@@H]1C(=O)OCC1(C)C)C2=O 328592050 RPPPVDUAFXNTMX-HSOHIQCKSA-N 351.403 1.600 30 50 FDEA COCCN1CC[C@@H](/N=C(/O)c2sccc2S(=O)(=O)N(C)C)C1 330703554 IVBRPOMMMACMOB-LLVKDONJSA-N 361.489 1.024 30 50 FDEA CCN1CC[C@@]2(CCC1=O)CN(Cc1cc(C#N)n(CC)c1)CCN2C 91997187 XHBSXDDXZJLSOB-FQEVSTJZSA-N 357.502 1.898 30 50 FDEA C[C@]12CC(=O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@@]2(O)C(=O)CO 238856892 XOFYZVNMUHMLCC-VSAURAEQSA-N 358.434 1.766 30 50 FDEA COC[C@H]1CCCN(C(=O)N[C@H]2CCN(Cc3ccc(C#N)cc3)C2=O)C1 190255505 LFSXTXVLHZFAMJ-ROUUACIJSA-N 370.453 1.727 30 50 FDEA CS(=O)(=O)c1cc(C/N=C(/O)N2CCOCC2)cc(C(F)(F)F)c1 330499690 KINDKCSQONALNV-UHFFFAOYSA-N 366.361 1.855 30 50 FDEA C#CCCC1(CCNC(=O)[C@H](CC)N=c2nn[nH]n2-c2ccccc2)N=N1 2325893679 RIOHZDFWZMSAEY-HNNXBMFYSA-N 366.429 1.357 30 50 FDEA Cc1[nH]c(=O)[nH]c(=O)c1CC(=O)N(CC#Cc1ccccc1)C1CCCC1 55036818 SEDGUHNTWSLZQV-UHFFFAOYSA-N 365.433 1.737 30 50 FDEA N#C[C@]12C(N)=NC3(OCCO3)[C@@]1(C#N)[C@H]2c1cccc(Br)c1 15321028 BRBSBPTUEICBIJ-UBHSHLNASA-N 359.183 1.638 30 50 FDEA O=C(C#Cc1ccccc1)N1CCC(CCC(=O)N2CCOCC2)CC1 14955462 GAHLWYJDWQDYCF-UHFFFAOYSA-N 354.450 1.916 30 50 FDEA N#Cc1ccc(CC(=O)N2CCC(S(=O)(=O)N3CCCC3)CC2)cc1 282442973 RUEPHBUHEMFCCC-UHFFFAOYSA-N 361.467 1.517 30 50 FDEA O=C1CCC(c2ccccc2)=C1CC(=O)N1CCN(c2nc[nH]n2)CC1 299762966 XIKAEADNDHEHOF-UHFFFAOYSA-N 351.410 1.660 30 50 FDEA Cc1nn(C)c2[nH]c(=N[C@@H](C)[C@H]3CCN(C(=O)C4CC4)C3)c(C#N)cc12 1875336531 AFVBTZRYFHQGLQ-FZMZJTMJSA-N 352.442 1.629 30 50 FDEA Cn1cc(CN2CCCN(S(=O)(=O)c3cccc(C#N)c3)CC2)cn1 115581287 DMBRPLPSQRFLGS-UHFFFAOYSA-N 359.455 1.188 30 50 FDEA C=CCC[C@@H](CN1CCN(C(C)=O)CC1)Oc1ccnc(OC)c1C#N 72410768 RQMLYJMXBWZQCA-INIZCTEOSA-N 358.442 1.840 30 50 FDEA N#Cc1cc2c(nc1N1CC[C@]3(CCCN(CCO)C3=O)C1)CCCC2 91679118 KSRWCWZOTFBTKP-HXUWFJFHSA-N 354.454 1.643 30 50 FDEA CC1(F)CC(NC(=O)[C@]23CCOC[C@@H]2CN(c2nccnc2C#N)C3)C1 952850125 ZENJGDZGJPRWCO-AJSNELNMSA-N 359.405 1.198 30 50 FDEA Cc1c[nH]ccc1=N/C(O)=N/C[C@@H]1C[C@H](F)CN1c1ccnc(N(C)C)n1 328621148 AIHMFPMBDBADJA-KBPBESRZSA-N 373.436 1.611 30 50 FDEA C=CCn1c(Oc2ccc3c(c2)OCO3)nc2c1c(=O)n(C)c(=O)n2C 4386644 OKSCMUNGYXLSFZ-UHFFFAOYSA-N 356.338 1.141 30 50 FDEA C=CCOc1c(Br)cc(CNn2nnnc2N)cc1OCC 3016846 OVOXVZUSFCTVLM-UHFFFAOYSA-N 369.223 1.725 30 50 FDEA Cc1nc([C@@H]2CCCN2/C(O)=N/[C@@H]2CCCN(c3ncccn3)C2)no1 329403425 WSFKHPBIANOZFM-KGLIPLIRSA-N 357.418 1.888 30 50 FDEA O=C1NC(=O)N2CCN(C(=O)Nc3ccccc3C#Cc3ccccc3)C[C@@H]12 493912440 MIXKPVCOZZJWSC-SFHVURJKSA-N 374.400 1.854 30 50 FDEA CCN1CCCN(C(=O)C2CCN(c3ccc(C#N)cc3F)CC2)CC1=O 286435688 HPBQNSNDQDSXTB-UHFFFAOYSA-N 372.444 1.995 30 50 FDEA CNC(=O)[C@H](NC(=O)c1cc(C#N)c(SC)nc1O)c1ccccc1 1875256565 PETCYYJPEWHKTK-CYBMUJFWSA-N 356.407 1.598 30 50 FDEA N#Cc1nccnc1N1CC[C@@]2(CO[C@H](CNC(=O)C3(F)CCC3)C2)C1 1875407464 AKGBISXTBFROQI-GUYCJALGSA-N 359.405 1.342 30 50 FDEA Cc1nc(O)c(C#N)cc1C(=O)N1CCC([C@@H](C)N2CCOCC2)CC1 72473790 VBAAZLAETVCAJN-CQSZACIVSA-N 358.442 1.540 30 50 FDEA COC(=O)c1cc(C)nc2c1c(=O)n(Cc1ccccc1C#N)c(=O)n2C 12445605 YXUBDJDVRIVCJR-UHFFFAOYSA-N 364.361 1.110 30 50 FDEA COc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCCC(=O)O)c(OC)c1 18206569 ZDMCTHSINQGFGQ-MRXNPFEDSA-N 363.366 1.853 30 50 FDEA biogenic Cc1nnc(N2C[C@@H](F)C[C@H]2CN(C)[C@@H](C)C(O)=N/C(O)=N/C2CC2)o1 329948530 KUVOIXZFORSKOR-GAFUQQFSSA-N 368.413 1.648 30 50 FDEA N#C[C@H]1CN(C(=O)NCc2cccc(C(=O)NC[C@@H]3CCCO3)c2)CCO1 332801607 YLLKOQQUZJOLCS-IRXDYDNUSA-N 372.425 1.029 30 50 FDEA C=CCN1C[C@@]2(C(=O)O)CN(c3nc(-c4ccccc4)no3)C[C@H]2C1=O 77358995 MJZXRNGNGHHABY-SCLBCKFNSA-N 354.366 1.272 30 50 FDEA C=CCOC(=O)C1=C(C)Nc2nnnn2[C@H]1c1ccc(OC)cc1OC 13120082 UTQYTDQNXBKZRO-HNNXBMFYSA-N 357.370 1.708 30 50 FDEA CO[C@H]1C[C@H](c2nc(C)no2)N(C/C(O)=N/C2CCN(C3CC3)CC2)C1 330346551 GSHOGKMNPSBASY-JKSUJKDBSA-N 363.462 1.723 30 50 FDEA C#CCOc1c(Cl)cc(C=C2C(=O)NC(=S)NC2=O)cc1OC 2984988 QAHDPBWMLBRDHP-UHFFFAOYSA-N 350.783 1.275 30 50 FDEA C=CCN1C[C@H](C(=O)N2CCN(c3ccccc3C)C(=O)C2)CCC1=O 82157560 SXAVLDSATHJUBQ-MRXNPFEDSA-N 355.438 1.595 30 50 FDEA C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@H](NCCC(=O)OC)C2 14530613 IKRYOVSXCVVJIB-HNNXBMFYSA-N 374.485 1.705 30 50 FDEA CN1CCO[C@@H]2CCN(/C(O)=N/CCc3nnc(-c4ccccc4)o3)C[C@H]21 329055072 LXUWWTHSMISQMI-HZPDHXFCSA-N 371.441 1.598 30 50 FDEA N#Cc1ccccc1S(=O)(=O)N1CCCC[C@@H]1CCN1CCOCC1 77452885 CNRZIRPKMZPOJX-QGZVFWFLSA-N 363.483 1.824 30 50 FDEA C=CCN1C[C@H](C(=O)Nc2ccccc2NC(=O)CN(C)C)CCC1=O 952961162 QDQPPINIHCSJJN-CQSZACIVSA-N 358.442 1.550 30 50 FDEA C=CCN(CC=C)C(=O)C[C@@H]1C(=O)NCCN1Cc1ccccc1OC 12373184 WUIVRTKKYYOCRU-QGZVFWFLSA-N 357.454 1.586 30 50 FDEA C=CCn1nnc(NC(=O)c2ccccc2I)n1 10010700 DJYHHALAYUNATO-UHFFFAOYSA-N 355.139 1.716 30 50 FDEA CC1CC(C#N)(C(=O)N2CCc3nnc(N4CCCOCC4)cc3C2)C1 952890812 JENQNIFKYMSMLO-UHFFFAOYSA-N 355.442 1.528 30 50 FDEA C=CCN1C[C@H]2CN(C(=O)CCc3ccccc3OC)C[C@@]2(C(=O)O)C1 1565528876 IUZRAEGJOGZILJ-JXFKEZNVSA-N 358.438 1.659 30 50 FDEA Nc1nonc1/C(=N/O)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1 8742256 YDIVESMSOANRJU-SSZFMOIBSA-N 367.753 1.171 30 50 FDEA COc1ccccc1N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1=O 426701406 KPCNBECLVWGSAT-UHFFFAOYSA-N 371.418 1.604 30 50 FDEA COc1cccc(OCCN2CCN(C(=O)C3(C#N)CCOCC3)CC2)c1 268895072 DPJFEHWDPXKCTP-UHFFFAOYSA-N 373.453 1.539 30 50 FDEA C=CCNCc1ccc(OC[C@H](O)CN2CCC(C(=O)OC)CC2)cc1 12744960 XOOYRRRJFUPQPL-GOSISDBHSA-N 362.470 1.587 30 50 FDEA C=CC(=O)N1CCC(C(=O)N=c2cc(C)n(-c3cccc(C#N)c3)[nH]2)CC1 2325883991 SMDHOKCSSXVINK-UHFFFAOYSA-N 363.421 1.837 30 50 FDEA O=C1CC(c2ccc(Cl)cc2)CC(=O)C1=CNCCN1CCNCC1 100027645 UAALXVYGZKNODD-UHFFFAOYSA-N 361.873 1.734 30 50 FDEA C=CCN1CC[C@]2(CCC1=O)CN(Cc1cc(C(C)=O)cn1C)CCN2C 107412278 BSMVOJZDOVXKNQ-OAQYLSRUSA-N 372.513 1.912 30 50 FDEA C=CCN1CCN(C[C@@]2(O)CCCN(Cc3cccc(OC)c3)C2=O)CC1 67920246 ALPNBGMENZKGFN-NRFANRHFSA-N 373.497 1.352 30 50 FDEA CCN1CCN(C(=O)C/N=C(/O)[C@@H]2CC(O)=N[C@@H](CC(C)C)C2)CC1 328592280 GIJVEXNYEPKXLD-GJZGRUSLSA-N 352.479 1.888 30 50 FDEA CCCCN(CC#Cc1ccccc1)C(=O)c1cc(=O)n(C)c(=O)n1C 55402183 QZBUXPYSBZECFI-UHFFFAOYSA-N 353.422 1.378 30 50 FDEA O=C(C#Cc1ccc2ccccc2c1)N(CCO)[C@H]1CCS(=O)(=O)C1 20668198 NDPLEHLTZXAQMH-SFHVURJKSA-N 357.431 1.199 30 50 FDEA C[C@@H]1CN(c2ccc(C#N)cc2)C(=O)CN1C(=O)c1ccc2[nH]nnc2c1 82107353 SNZQMBMURXNKFN-GFCCVEGCSA-N 360.377 1.707 30 50 FDEA O=C(Nc1nc(-c2n[nH]c(/N=C(\O)C(F)(F)F)n2)n[nH]1)C(F)(F)F 18124909 KALZYKDROXSAEE-UHFFFAOYSA-N 358.162 1.241 30 50 FDEA CO[C@@H]1C[C@@H](C(=O)NCc2cnn(C)c2)CC[C@H]1N=c1ccc(C#N)c[nH]1 2100540285 HLINYFONVYMEGV-GVDBMIGSSA-N 368.441 1.021 30 50 FDEA Cc1nc2n(n1)C[C@H](/N=C(/O)N1CCN(Cc3cccs3)CC1)CC2 328822543 QTTANUUQUNQBAK-CQSZACIVSA-N 360.487 1.695 30 50 FDEA N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)Cc2cc[nH]n2)c1 1875350491 PIPIORSDMUGFAL-UHFFFAOYSA-N 369.200 1.091 30 50 FDEA CCC#CCN1C[C@@H](NC(=O)c2ccccc2C#N)C[C@H]1C(=O)NCC 96151074 YAVGIXDVHRFXRU-WMZOPIPTSA-N 352.438 1.280 30 50 FDEA CN(Cc1nccc(N)n1)[C@H]1CCCN(C(O)=Nc2ccc(F)cn2)CC1 328621365 AJOCKYTUXAOPJZ-AWEZNQCLSA-N 373.436 2.125 30 50 FDEA Cc1cc(NC(=O)[C@@]2(N(C)C)CCOc3ccccc32)nn1CCC#N 371321605 RNEXNFRFZQVCOY-LJQANCHMSA-N 353.426 2.283 30 50 FDEA CC(=O)Nc1ccc([C@@H]2[C@]3(C#N)C(N)=N[C@]4(OC[C@H](C)O4)[C@]23C#N)cc1 19933447 BSINTIDTJRIJIO-WFJARQJTSA-N 351.366 1.222 30 50 FDEA N#CCCc1ccc(S(=O)(=O)N2C[C@@H](O)[C@H](Oc3ccccc3)C2)cc1 885330913 PNVUGRPPEKXBGH-RTBURBONSA-N 372.446 1.956 30 50 FDEA Cn1cc(C#N)cc1C(=O)N1CCCN(C(=O)c2ccc(Cl)cn2)CC1 1704304470 SFGCWNWXKSCMEG-UHFFFAOYSA-N 371.828 1.933 30 50 FDEA C=CCNC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl 12343785 OUXNIVWUDUGDTJ-UHFFFAOYSA-N 374.846 1.042 30 50 FDEA N#CCCCS(=O)(=O)NC[C@@H]1CCc2nc(C(F)(F)F)cn2C1 328630298 PTHQPMPUFUIERC-JTQLQIEISA-N 350.366 1.687 30 50 FDEA N#Cc1ccc(S(=O)(=O)N[C@H]2CCC(=O)NC23CCC3)c(Cl)c1 374722550 KXGAPCZTCVIYPM-ZDUSSCGKSA-N 353.831 1.691 30 50 FDEA CC(C)(C)OC(=O)N1C[C@H](C#N)[C@@H](NC(=O)c2nc[nH]c3nccc2-3)C1 832158770 ODYYZACWXWMRDN-JQWIXIFHSA-N 356.386 1.398 30 50 FDEA N#C[C@H]1CN(S(=O)(=O)N2CCC[C@H]2c2cc(F)ccc2F)CCO1 2325782863 KZZHJWRWPKIVLY-WFASDCNBSA-N 357.382 1.571 30 50 FDEA CC(C)CC(=O)N(C)CCN1CCN(C(=O)c2cccc(C#N)c2)CC1 2325868335 WSLRNECARJISGS-UHFFFAOYSA-N 356.470 1.821 30 50 FDEA CCN(CC)C(=O)[C@@H]1C[C@H](NC(=O)c2cccc(C#N)c2)CN1C(C)=O 96150542 JWYXZICGCOCZFT-IRXDYDNUSA-N 356.426 1.146 30 50 FDEA CC(C)[C@@H]1CO[C@@]23CCN(C(=O)c4cc(F)cc(C#N)c4)[C@@H]2CC(=O)N13 1857733674 UBXDTIQZOKOLLC-FCEWJHQRSA-N 357.385 1.895 30 50 FDEA C=CCNS(=O)(=O)c1ccc(Nc2ccc(C(=O)N(C)C)cn2)cc1 2356142081 CPUNKNKFLYXGES-UHFFFAOYSA-N 360.439 1.991 30 50 FDEA N#Cc1ccccc1OC[C@@H](O)CNCCNC(=O)Nc1ccccc1 3995721 HTLWRKRZKFAAAH-KRWDZBQOSA-N 354.410 1.709 30 50 FDEA in-vitro C[C@@H]1CC[C@H](C(=O)NS(=O)(=O)c2cc(Br)cc(C#N)c2)O1 126321969 GHDIIHAASSVTKE-PRHODGIISA-N 373.228 1.693 30 50 FDEA N#Cc1ccc(N2C(=O)C[C@@H](N3CCO[C@@H](c4ccco4)C3)C2=O)cc1 131540346 SITGCNNATVXOMN-NVXWUHKLSA-N 351.362 1.857 30 50 FDEA N#C[C@]12CCCCC[C@H]1CN(C(=O)c1cnn3cc(C(N)=O)cnc13)C2 1875356639 OCCUIRKKCVRGHK-UGSOOPFHSA-N 352.398 1.374 30 50 FDEA C#Cc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1 95740383 LSSTVRBCIGMSMU-UHFFFAOYSA-N 350.440 1.909 30 50 FDEA in-vitro C[C@]12C[C@@H]3O[C@@]34[C@@H](CCC3=CC(=O)CC[C@@]34C)[C@H]1CC[C@]2(O)C(=O)CO 1857525792 FJCQSIDXADHVFH-GORNDXOVSA-N 360.450 1.942 30 50 FDEA C#CCCC1(CCC(=O)NC[C@@H]2CN(Cc3ccncc3)CCO2)N=N1 2325886277 BLKKQHCOYDZJIA-QGZVFWFLSA-N 355.442 1.754 30 50 FDEA CC1(C)OB(c2ccc(OCCN3CCOCC3)cc2F)OC1(C)C 169747289 XMZJWQLMKORRSN-UHFFFAOYSA-N 351.227 1.836 30 50 FDEA OC[C@H](O)/C=N/Nc1nc(Nc2ccccc2)nc(N2CCCCC2)n1 4455921 RHHNGRWEZKGGCN-XWAFYUISSA-N 357.418 1.356 30 50 FDEA CCn1ccnc(N2CCC(/N=C(/O)N=c3cc[nH]c(C)c3)CC2)c1=O 328622075 BAFDOFPJGNLPTN-UHFFFAOYSA-N 356.430 1.383 30 50 FDEA CO/N=C/c1ccc(C(=O)Nc2cnn(CCN3CCOCC3)c2)cc1 264333008 TXFNTSUXRUUJQH-UDWIEESQSA-N 357.414 1.448 30 50 FDEA CS(=O)(=O)O[C@H]1C[C@]23C=C[C@@]2(CCCC3)C[C@H]1OS(C)(=O)=O 101044121 NNNYTJVRSCYGLA-CRWXNKLISA-N 350.458 1.586 30 50 FDEA C[C@@H]1CCCC[C@]12N=C(O)N(C/C(O)=N/[C@H]1C(=O)OCC1(C)C)C2=O 328592051 RPPPVDUAFXNTMX-MOCULFSLSA-N 351.403 1.600 30 50 FDEA Cc1ccccc1/C(O)=N/C1CCN(S(=O)(=O)c2cnnn2C)CC1 330033485 AHCYLKHWAWDCGI-UHFFFAOYSA-N 363.443 1.281 30 50 FDEA O=S(=O)(N=C1NCN(Cc2ccccn2)CN1)c1ccc(Cl)cc1 30874846 OGBSTJDOKBBEFN-UHFFFAOYSA-N 365.846 1.390 30 50 FDEA CN1CCN(C(=O)C(=NNc2ccccc2C(F)(F)F)C(N)=S)CC1 254556199 GZQGPYBCDIFINP-UHFFFAOYSA-N 373.404 1.533 30 50 FDEA N#Cc1cncc(N2CC3(CCC[C@H](CNC(=O)[C@@H]4CC45CC5)O3)C2)n1 1875408590 ZSGAISYOWFEAOD-CABCVRRESA-N 353.426 1.392 30 50 FDEA N#Cc1ccc(O[C@H]2COCC[C@@H]2NC(=O)Cn2ccc(=O)cc2)cc1 1565510020 KNNZRPAKQOLFPN-ROUUACIJSA-N 353.378 1.073 30 50 FDEA CC(C)c1ccc(C#N)c(N[C@H]2COC[C@H]2CS(=O)(=O)N(C)C)n1 1704304435 RIWFYUPKSPNPJO-ZFWWWQNUSA-N 352.460 1.395 30 50 FDEA COc1cc(C#N)ccc1OC[C@H]1CCCN(C(=O)c2c[nH]c(=O)cn2)C1 1857720612 BQIGXNFKRDIHMU-AWEZNQCLSA-N 368.393 1.581 30 50 FDEA Cc1cc(C)cc(C(=O)N2CCC[C@H](/C(O)=N/CCn3ncnn3)C2)c1 329936110 RJOHKMFSNPLZNT-HNNXBMFYSA-N 356.430 1.799 30 50 FDEA CN1CC2(CCN(S(=O)(=O)c3ccc(Cl)c(C#N)c3)CC2)OC1=O 2325818090 ZVWAFRUXRMOABY-UHFFFAOYSA-N 369.830 1.817 30 50 FDEA C=CCn1c(N)cc(=O)nc1SCC(=O)Nc1ccc(Cl)cn1 2502315 RDZQNHPVXNYMMK-UHFFFAOYSA-N 351.819 1.791 30 50 FDEA Cn1ccc(N2CC[C@@H](N3CCN(c4ccccc4C#N)CC3)C2=O)n1 369412536 GRNYWWAAMQNJDJ-QGZVFWFLSA-N 350.426 1.219 30 50 FDEA CCCN(CC(=O)O)S(=O)(=O)c1ccc(C#N)c(Br)c1 262763751 KVJCXDXVBLNNNW-UHFFFAOYSA-N 361.217 1.806 30 50 FDEA CCN1CCO[C@@H](CNc2nnc(C)c(C)c2C#N)[C@@H]1c1ccnn1C 886081982 PKAUIFCKFGPIGC-IRXDYDNUSA-N 355.446 1.573 30 50 FDEA COCCN1C(=O)C[C@@H](CNc2ncccc2C#N)[C@@H]1c1cnn(C)c1C 275318782 OSDHVTFDAVNKCS-MAUKXSAKSA-N 368.441 1.643 30 50 FDEA