smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features O=S(=O)(NCc1ccco1)c1ccc(B(O)O)c(C(F)(F)F)c1 169934925 KCIXOJJWCXCTEV-UHFFFAOYSA-N 349.095 0.457 50 50 ECGA CCOc1ccc(NCc2nnc(SCC(=O)NN)n2C)cc1 34925131 FXJTYQBLCNYSCP-UHFFFAOYSA-N 336.421 0.908 50 50 ECGA C[C@H](Cn1cc([N+](=O)[O-])cn1)C(=O)NNC(=O)Cc1ccc(F)cc1 2785660 WJHGNNJKRLLDDU-SNVBAGLBSA-N 349.322 0.957 50 50 ECGA COc1ccc(C2=NO[C@H]3[C@H]2/C(=N/NC(N)=O)[C@H]2OC[C@H]3O2)cc1 824659872 HAVOHKDFGJTVTH-LIVRSLQXSA-N 332.316 0.194 50 50 ECGA O=C(N/N=C1\CCCc2nonc21)C1=NNC(=O)[C@H]2C=CC=C[C@H]12 23114839 VVNJYLAMTCRDOS-CQTQIPTDSA-N 326.316 0.070 50 50 ECGA O=C(CNS(=O)(=O)c1ccccc1)N/N=C/c1ccc(O)cc1 1920325 ZGGIQHBUSUPZQH-MHWRWJLKSA-N 333.369 0.821 50 50 ECGA COC(=O)[C@H]1[C@H](c2ccccc2)[C@H]2C(=O)N[C@@]1(C)NC2=C(C#N)C#N 253471690 XKGJGQSDBLFQSR-UHQDVWGKSA-N 336.351 0.926 50 50 ECGA COC(=O)[C@H]1[C@@H](c2ccccc2)[C@H]2C(=O)N[C@@]1(C)NC2=C(C#N)C#N 253471688 XKGJGQSDBLFQSR-HNSFDTNUSA-N 336.351 0.926 50 50 ECGA Cc1cccn2c(=O)c(C=NNC(N)=O)c(N3CCCCC3)nc12 254532449 GEORNABCZPRWLT-UHFFFAOYSA-N 328.376 0.995 50 50 ECGA COc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(O)cc2O)cc1 4327236 MBXCAPPYLIWEAG-DJKKODMXSA-N 343.339 0.987 50 50 ECGA O=C(N/N=C/c1ccncc1)[C@@H]1C[C@H]1C(=O)N/N=C/c1ccncc1 3466632 ZBQJGBHTWRPNTF-SGFWDHDPSA-N 336.355 0.713 50 50 ECGA O=C(N/N=C\c1cccc(O)c1)C(=O)N/N=C/c1cccc(O)c1 31637476 HEPPJLFTPUVMNH-BUOZRGFLSA-N 326.312 0.698 50 50 ECGA O=C(NNC(=O)c1ccncc1)C(=O)Nc1ccccc1[N+](=O)[O-] 5717363 DXVYOURJJGCIHD-UHFFFAOYSA-N 329.272 0.390 50 50 ECGA COCC(=O)NNC(=S)NCCc1ccc(OC)c(OC)c1 2854565 YCSITCGICYFQKT-UHFFFAOYSA-N 327.406 0.388 50 50 ECGA O=C(Nc1cc(Br)c(F)c(B(O)O)c1)C(F)(F)F 216700769 XDYUKESTDWVVTJ-UHFFFAOYSA-N 329.840 0.769 50 50 ECGA COc1ccccc1C(=O)NNC(=O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O 239402710 RCDZRPXHPIOSHQ-TXFQPVFDSA-N 330.340 0.979 50 50 ECGA COc1ccccc1/C=N/NC(=O)c1nnn(-c2nonc2N)c1C 67692 SFHUREDCFFPUBR-FRKPEAEDSA-N 342.319 0.313 50 50 ECGA CC(C)(C)OC(=O)N[C@@H](CNC(=O)CBr)C(=O)O 2569773 CBCUCJIZACLGGN-LURJTMIESA-N 325.159 0.475 50 50 ECGA biogenic C[C@H](Cl)C(=O)N1C[C@H](C(F)(F)F)[C@@H](S(=O)(=O)N(C)C)C1 1875376168 NUBISWFFWPEHGA-FXQIFTODSA-N 336.763 0.894 50 50 ECGA COC(=O)[C@@H]1[C@@H](c2ccccc2)[C@H]2C(=O)N[C@@]1(C)NC2=C(C#N)C#N 253471689 XKGJGQSDBLFQSR-MOROJQBDSA-N 336.351 0.926 50 50 ECGA O=C(N/N=C1\CCCc2nonc21)C1=NNC(=O)[C@@H]2C=CC=C[C@@H]12 23114840 VVNJYLAMTCRDOS-CILLICFESA-N 326.316 0.070 50 50 ECGA COc1cc(OC)c(OC)cc1/C=N\NC(=O)Nc1nonc1N 32609459 RTELCJKRGFNQAH-UUASQNMZSA-N 336.308 0.833 50 50 ECGA Cc1cc(C)n2nc(C(=O)NN=Cc3ccc(O)cc3O)nc2n1 252680035 UVTHEMSLZJEMEW-UHFFFAOYSA-N 326.316 0.916 50 50 ECGA Cn1c2c(c(=O)n(C)c1=O)[C@H](c1cccc(F)c1)C(C#N)=C(N)O2 281054 NYPLNLPOGVPRIC-LLVKDONJSA-N 328.303 0.441 50 50 ECGA biogenic,in-vitro CCN(CC)S(=O)(=O)c1ccc(B(O)O)c(C(F)(F)F)c1 169934948 MKOTXEGQVGUGSE-UHFFFAOYSA-N 325.117 0.416 50 50 ECGA OB(O)c1cc(Br)cc(N2CCC3(CC2)OCCO3)c1 242495938 GTWHTOAHTKXGCD-UHFFFAOYSA-N 341.998 0.472 50 50 ECGA CN(CCBr)/[N+]([O-])=N/OCO/N=[N+](\[O-])N1CCCC1 252486505 HMLUIQFFSMAQEN-HYQBVQLESA-N 341.166 0.985 50 50 ECGA O=C(CCl)NCc1cccc(C(=O)N[C@H]2CCC(=O)NC2=O)c1 1875384553 SMXBNWARBLTVRF-NSHDSACASA-N 337.763 0.077 50 50 ECGA CN(CCBr)/[N+](O)=N/OCO/N=[N+](\O)N1CCCC1 253394879 VIDFYVYKHMGJAJ-UHFFFAOYSA-N 343.182 0.767 50 50 ECGA C[C@H](Br)C(=O)NCCNC(=O)[C@@H](C)Br 4530337 DIEFOGBIJXJDBG-OLQVQODUSA-N 330.020 0.786 50 50 ECGA COc1ccccc1/C=N/NC(=O)[C@@H]1CCCN(S(C)(=O)=O)C1 17071116 FAFONAHVIJYXFX-BVTUPMQUSA-N 339.417 0.817 50 50 ECGA COc1ccc(C(=O)NCC(=O)N/N=C/c2ccncc2)cc1OC 3080413 ZRDSQWQRWAVCIA-KEBDBYFISA-N 342.355 0.979 50 50 ECGA N#CC1=C(N)Oc2c(nc(O)[nH]c2=O)[C@H]1c1ccc([N+](=O)[O-])cc1 2472095 KXFJTAJMZJJWDI-VIFPVBQESA-N 327.256 0.602 50 50 ECGA COc1cc(/C=N/NC(=O)CNC(=O)NCc2ccco2)ccc1O 1753961 VUPGGNLIOAHKPI-UFWORHAWSA-N 346.343 0.943 50 50 ECGA COc1cc(/C=N\NC(=O)CN2CCN(C)CC2)cc(OC)c1O 32666320 HVILIGXSFGXDLA-YVLHZVERSA-N 336.392 0.107 50 50 ECGA O=C(Cc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccc(C(F)(F)F)cc1 56011 ACSFJECHCFUSEU-UBKPWBPPSA-N 341.249 0.170 50 50 ECGA CCN(CC)c1ccc(/C=N/NC(=O)CC2=NNC(=O)C2)c(O)c1 100942792 LREOEFAUUDWSEN-LICLKQGHSA-N 331.376 0.955 50 50 ECGA COc1ccc(CN(C)S(=O)(=O)c2ccccc2B(O)O)cc1 169746769 JMOGLIMEOYXBIL-UHFFFAOYSA-N 335.190 0.196 50 50 ECGA in-vitro CCOC(=O)CNC(=O)NNC(=O)COc1ccc(Cl)cc1C 2571058 KSHIYSGDRPTMSC-UHFFFAOYSA-N 343.767 0.921 50 50 ECGA Cc1ccc(Cl)c(N)c1C(=O)NN=c1nc(O)c2cnn(C)c2[nH]1 1875344869 NSNUEHWSPCHNSZ-UHFFFAOYSA-N 347.766 0.792 50 50 ECGA CC1=C(C#N)C(=O)N(C)C(=O)/C1=C\Nn1c(C)nc2ccccc2c1=O 2756067 VNOGQOJWYKYCTC-ZROIWOOFSA-N 349.350 0.971 50 50 ECGA O=C(CCl)NCc1ccc(OCC(=O)N2CCOCC2)cc1 1875384231 MTHMCISUNILVNI-UHFFFAOYSA-N 326.780 0.779 50 50 ECGA CN(C)c1ccc(/C=C(\C#N)C(=O)N[C@@H]2CCS(=O)(=O)C2)cc1 1449182 XRBAAHAJVYOIRQ-KADHNRKRSA-N 333.413 0.963 50 50 ECGA COc1ccccc1C(=O)NNC(=O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O 239402709 RCDZRPXHPIOSHQ-DUBDDPSESA-N 330.340 0.979 50 50 ECGA C[C@@H](Cl)C(=O)N1C[C@H](C(F)(F)F)[C@@H](S(=O)(=O)N(C)C)C1 1875376167 NUBISWFFWPEHGA-CSMHCCOUSA-N 336.763 0.894 50 50 ECGA Cc1ccc(OCC(=O)N/N=C/c2cc(=O)[nH]c(O)n2)c([N+](=O)[O-])c1 3101532 AGGXLLDXWLPYHB-GIDUJCDVSA-N 347.287 0.221 50 50 ECGA O=S(=O)(c1ccc(B(O)O)c(C(F)(F)F)c1)N1CCCCC1 169934958 NZVMEYITTREHFC-UHFFFAOYSA-N 337.128 0.560 50 50 ECGA O=S(=O)(NCc1ccc(B(O)O)cc1)c1ccc(Cl)cc1 404968026 MNXRZBVOAFRGJY-UHFFFAOYSA-N 325.582 0.498 50 50 ECGA CCCc1c(C(=O)NNC(=O)c2nonc2N)[nH]c(C)c1C(C)=O 888093701 CJSJCYHSXPOBCO-UHFFFAOYSA-N 334.336 0.518 50 50 ECGA C[C@@H](Cl)C(=O)NCc1ccccc1S(=O)(=O)N1CCOCC1 1875364007 HKWAEVAKAIUWDV-LLVKDONJSA-N 346.836 0.951 50 50 ECGA CCNC(=O)N(C)NC(=O)c1c[nH]nc1I 897289821 KXSUBDBLGONBEJ-UHFFFAOYSA-N 337.121 0.320 50 50 ECGA O=C(CCSS(=O)(=O)O)N1CCN(C(=O)c2ccco2)CC1 2442167 FWWSSGFYZKMCEX-UHFFFAOYSA-N 348.402 0.490 50 50 ECGA COC(=O)[C@@H]1[C@H](CBr)[N@]1N1C(=O)c2ccccc2C1=O 1857795310 SILWPUNSWZQLOD-YHAQOWFVSA-N 339.145 0.818 50 50 ECGA Cn1cnc2c1CC[C@@H]1[C@@H]2CCCN1C(=O)c1cccc(B(O)O)c1 1775998335 ACIDOSSPJWFTTG-LSDHHAIUSA-N 339.204 0.435 50 50 ECGA N#C/C(=C\c1ccc(OCC(N)=O)cc1)C(=O)NC[C@H]1CCCO1 247260 GJGAHLRCIHIVRM-XETPBLJFSA-N 329.356 0.753 50 50 ECGA CO/N=[N+](\[O-])N(C)C(=O)c1ccc(C(=O)N(C)/[N+]([O-])=N/OC)cc1 252509444 YNYUOILZYFPTAR-JTFWXBGUSA-N 340.296 0.708 50 50 ECGA O=Cc1cc(C(=O)N2C[C@H]3C4CCC(CC4)[C@@H]3C2)ccc1B(O)O 2325873649 OHKQCPNRFLXZKU-INCPQMAJSA-N 327.189 0.687 50 50 ECGA COC(=O)C1(C2(O)CCN(C(=O)[C@H](F)Cl)CC2)CCOCC1 2325898555 LBNUZKLVGAZFDM-JTQLQIEISA-N 337.775 0.844 50 50 ECGA Cc1ccc(NCC(=O)NNC(=O)C(=O)N2CCC[C@H](C)C2)cc1 225391951 GJRWYSKMZRMHLS-ZDUSSCGKSA-N 332.404 0.813 50 50 ECGA Cn1c2c(c(=O)n(C)c1=O)[C@H](c1cccc(O)c1)C(C#N)=C(N)O2 281050 PNDDGFAOCXSREI-LLVKDONJSA-N 326.312 0.008 50 50 ECGA O=C(CN1CCOCC1)N/N=C/c1cc(Br)ccc1O 19790775 SJAFPBHOUJASQU-OVCLIPMQSA-N 342.193 0.937 50 50 ECGA COc1ccc(NC(=O)C(=O)NN=C2CCN(C)CC2)c(OC)c1 55124264 YMLXKQPYXUCPHB-UHFFFAOYSA-N 334.376 0.840 50 50 ECGA O=C(c1cccc(B(O)O)c1)N1CCC[C@H](NCC(F)(F)F)C1 1775994167 WUBSGPQQSKNGJJ-LBPRGKRZSA-N 330.115 0.123 50 50 ECGA CCNC(=S)NNC(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)cc1 2735577 ZDKRRLAIAQSZNM-UHFFFAOYSA-N 348.388 0.968 50 50 ECGA COc1ccc(C2=NO[C@@H]3[C@H]4CO[C@@H](O4)/C(=N\NC(N)=O)[C@H]23)cc1 824659868 HAVOHKDFGJTVTH-BTOYCANTSA-N 332.316 0.194 50 50 ECGA NC(=O)N/N=C1\C(=O)Nc2ccc(I)cc21 15015530 CDHOCBFVDSWYNO-UHFFFAOYSA-N 330.085 0.616 50 50 ECGA Cc1nc([C@](CCC(=O)NN)(CCC(C)C)C(=O)NN)cs1 2096284 ZXNKXOXMUORXJM-CQSZACIVSA-N 327.454 0.886 50 50 ECGA O=C(COCC(=O)NN=Cc1ccncc1)NN=Cc1ccncc1 16667249 IYDFFWMWXMYBLF-UHFFFAOYSA-N 340.343 0.094 50 50 ECGA O=C(O)CNC(=O)CNC(=O)[C@H](Br)Cc1ccccc1 1575464 KGZGCOYYSCUGIW-SNVBAGLBSA-N 343.177 0.310 50 50 ECGA COc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CCl)cc1 85389140 HRJBTHQTFCXBHB-GFCCVEGCSA-N 339.779 0.590 50 50 ECGA C[C@H](Cl)C(=O)N1CCC(C(=O)NCCCN2CCOCC2)CC1 1875363915 DLSLMGMPJFPJIK-ZDUSSCGKSA-N 345.871 0.691 50 50 ECGA C[C@@H](c1ccc(B(O)O)cc1)N1CCN(C(=O)OC(C)(C)C)CC1 230543016 VTKYUZIJVYGJJQ-ZDUSSCGKSA-N 334.225 0.980 50 50 ECGA CCCCCC[C@@]1(C)[C@@H]2SCC(=O)N2CCN1CC(=O)NN 35898226 XFEUKKDGXBLAFI-GJZGRUSLSA-N 328.482 0.923 50 50 ECGA CN1CCN(CCC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)CC1 3001653 HQRCFDHXONQXFL-LFIBNONCSA-N 335.364 0.388 50 50 ECGA O=C(N/N=C/c1ccncc1)[C@H]1C[C@@H]1C(=O)N/N=C/c1ccncc1 349116 ZBQJGBHTWRPNTF-DMNDPNCXSA-N 336.355 0.713 50 50 ECGA CN(c1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccc(B(O)O)cc1 169744317 LXCUTVNBMYMJPZ-UHFFFAOYSA-N 336.134 0.100 50 50 ECGA COc1cccc(CNC(=O)c2ccc(B(O)O)c(C=O)c2)c1OC 2325873751 SCRICJOSIBKUOE-UHFFFAOYSA-N 343.144 0.126 50 50 ECGA COc1cc(/C=N/NC(N)=O)cc(Br)c1OCC(=O)O 369989 QYZTXEAKJRSOJN-LNKIKWGQSA-N 346.137 0.923 50 50 ECGA Cn1ccc(C2(C(=O)NNC(=O)c3cn4c(n3)CCCC4)CC2)n1 2325805681 FBRUCAGQJVEIQZ-UHFFFAOYSA-N 328.376 0.446 50 50 ECGA CS(=O)(=O)N1CCC(C(=O)NNC(=S)NC2CCCC2)CC1 2858443 NWCHXXNHPDKJLI-UHFFFAOYSA-N 348.494 0.096 50 50 ECGA O=S(=O)(CCl)N1CCCN(S(=O)(=O)CCl)CC1 101042008 VMYWYIRBZVZXNU-UHFFFAOYSA-N 325.239 0.046 50 50 ECGA CC(=O)OC[C@@H]1O[C@H](Cl)[C@H](N=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 257356783 KFPZZYYFCIVJOD-MJDLHHQISA-N 337.712 0.512 50 50 ECGA CCn1cc(S(=O)(=O)N2CCC(NC(=O)CCl)CC2)c(C)n1 1875384016 JKEWSWGBDCOUGN-UHFFFAOYSA-N 348.856 0.720 50 50 ECGA COc1cccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2C)c1 255050 UWNSTPPPPOQKOT-FRKPEAEDSA-N 342.319 0.313 50 50 ECGA O=C(CCl)N1CCN([C@H]2CCCN(C3CCOCC3)C2=O)CC1 1875375222 VSOHVVFLTFQUBB-AWEZNQCLSA-N 343.855 0.539 50 50 ECGA Cc1cccn2c(=O)c(/C=N/NC(N)=O)c(N3CCCCC3)nc12 326522 GEORNABCZPRWLT-VCHYOVAHSA-N 328.376 0.995 50 50 ECGA CC1(C)OB(c2c(Br)ccc(B(O)O)c2F)OC1(C)C 575442740 QELXWNDMLJVYFB-UHFFFAOYSA-N 344.782 0.567 50 50 ECGA CC(C)(C)NC(=O)C(=O)NNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1 2024942 HHLQDZWIJJICMQ-UHFFFAOYSA-N 342.739 0.924 50 50 ECGA CC(C)(C)OC(=O)N1CCN(Cc2cc(F)ccc2B(O)O)CC1 230526782 XCOOJMLMSFFYRN-UHFFFAOYSA-N 338.188 0.558 50 50 ECGA COC(=O)CC1=C[C@](C)(CC(=O)OC)C(C#N)(C#N)C(N)=C1C#N 28054 FJAWBSHXZIPTTJ-OAHLLOKOSA-N 328.328 0.829 50 50 ECGA Cc1noc(C)c1S(=O)(=O)N1CCC(NC(=O)CCl)CC1 1875380000 BWIHGVWSFSTJJT-UHFFFAOYSA-N 335.813 0.800 50 50 ECGA Cc1cccc(O[C@@H](C)C(=O)NNC(=O)[C@@H](O)c2cnn(C)c2)c1C 253406237 WXVAHFLNWYFKPN-WFASDCNBSA-N 346.387 0.685 50 50 ECGA CC(=O)/N=C1\OC(C)=C(C)[C@]12C(N1CCOCC1)=NC(N)=C2C#N 230517636 FKHMXKUHFAVTJN-JQSQVVPISA-N 329.360 0.680 50 50 ECGA C/C(Cn1nnc([N+](=O)[O-])n1)=N/NC(=O)Cc1ccc(Cl)cc1 5009882 SHGNLAOBFDPOLT-ZSOIEALJSA-N 337.727 0.970 50 50 ECGA O=S(=O)(c1cc(B(O)O)ccc1OC(F)(F)F)N1CCCC1 230541953 IIUXIEPPWHGFHV-UHFFFAOYSA-N 339.100 0.050 50 50 ECGA O=S(=O)(O)SCC[S+](=O)(O)CCSS(=O)(=O)O 334158376 JTFNJVRBLJRLGF-UHFFFAOYSA-O 347.459 0.031 50 50 ECGA COc1cccc([C@H]2C(C#N)=C(N)Oc3c2c(=O)n(C)c(=O)n3C)c1 281045 KYETZPAXQSBPSN-LBPRGKRZSA-N 340.339 0.311 50 50 ECGA COc1cc(OC)c(OC)cc1/C=N/NC(=O)CC1=NNC(=O)C1 102302372 SUALBNIEXZKSEG-LZYBPNLTSA-N 334.332 0.429 50 50 ECGA C/C(=N\NC(=O)Cn1nnc(-c2ccccc2)n1)c1nonc1C 432767 HPTKFWIKKWPYQD-OQLLNIDSSA-N 326.320 0.572 50 50 ECGA CCNC(=S)NNC(=O)[C@@H](C)Cn1cc(Br)cn1 2792162 MTKRMFWQOGXYKU-ZETCQYMHSA-N 334.243 0.797 50 50 ECGA C=CCNC(=S)NNC(=O)CSc1nc2ccccc2c(=O)[nH]1 2546598 CLHDWPYHVFMBCG-UHFFFAOYSA-N 349.441 0.697 50 50 ECGA O=C(Cn1nnc(-c2ccccc2)n1)N/N=C1\C(=O)Nc2ccccc21 101027272 OWOZKYHOOFIIBF-UHFFFAOYSA-N 347.338 0.813 50 50 ECGA CC(C)(C)OC(=O)N1CCN(c2nccc(B(O)O)c2Cl)CC1 230525156 RSWQGMQFHJIAEX-UHFFFAOYSA-N 341.604 0.472 50 50 ECGA N#Cc1cccc(OCCCCC(=O)NNC(=O)c2nonc2N)c1 408524231 YXHCOMIBTVAZRT-UHFFFAOYSA-N 344.331 0.534 50 50 ECGA COc1cc([N+](=O)[O-])ccc1NC(=O)c1ccc(F)c(B(O)O)c1 169744122 BYDYGPUXHRRBSV-UHFFFAOYSA-N 334.068 0.675 50 50 ECGA Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccccc1F)C(C#N)=C(N)O2 62537 YCCOJOGHSGGSGG-NSHDSACASA-N 328.303 0.441 50 50 ECGA Cc1cccc(C)c1CCNC(=O)c1ccc(B(O)O)c(C=O)c1 2325873661 OXMOGQMIIHDIFC-UHFFFAOYSA-N 325.173 0.768 50 50 ECGA COc1ccc([C@H]2C(C#N)=C(N)Oc3nc(O)[nH]c(=O)c32)c(OC)c1 192581 ZURZNDNDFXLTKY-NSHDSACASA-N 342.311 0.711 50 50 ECGA N#CC1=C(N)Oc2c(oc(CO)cc2=O)[C@@]12C(=O)Nc1ccccc12 112782 QIDLYGWVVFGDRV-KRWDZBQOSA-N 337.291 0.457 50 50 ECGA Cc1cnn(C2CCN(C(=O)NNC(=O)c3ncccn3)CC2)c1 2325820299 NBCMFKMKUIWDMD-UHFFFAOYSA-N 329.364 0.673 50 50 ECGA N#CC1=C(N)Oc2c(nc(O)[nH]c2=O)[C@@H]1c1ccccc1[N+](=O)[O-] 2472086 WIMJNSHRVGIQHU-SECBINFHSA-N 327.256 0.602 50 50 ECGA COc1nc(N)nc(C/C(=N\NC(=O)c2cccnc2)C2CC2)n1 22064538 LRWCZCVUPOCJQI-SRZZPIQSSA-N 327.348 0.596 50 50 ECGA O=C(COc1ccccc1F)NNC(=S)NC[C@@H]1CCCO1 6884650 OISJTHQXTNBGMV-JTQLQIEISA-N 327.381 0.879 50 50 ECGA Cc1ccc(S(=O)(=O)NNC(=O)c2ccncc2)cc1[N+](=O)[O-] 4078748 MFEDTEBIOIQYPR-UHFFFAOYSA-N 336.329 0.922 50 50 ECGA O=C(NNS(=O)(=O)c1ccccc1)[C@H]1CC(c2cccnc2)=NO1 1399008 VFYGUALKJCHLQJ-CQSZACIVSA-N 346.368 0.584 50 50 ECGA CC(=O)OCC1=C(COC(C)=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C(=O)OC(=O)[C@H]43)[C@@H]12 254705924 JGSFOWGOKVEOQX-HHYWEJMSSA-N 346.335 0.787 50 50 ECGA CC(C)(C)OC(=O)N1CCN(C(=O)c2cccc(B(O)O)c2)CC1 169746255 ULYBKVRJSMFUJC-UHFFFAOYSA-N 334.181 0.059 50 50 ECGA in-vitro CCS(=O)(=O)CCCCCOc1cccc(B(O)O)c1C=O 2325826338 YVJOEUMLEPGSON-UHFFFAOYSA-N 328.195 0.163 50 50 ECGA CC(C)[C@@H](NC(=O)[C@H](C)Cl)C(=O)N(C)Cc1nnc2n1CCC2 1875377959 SCZZVTJUPDKIQI-GXFFZTMASA-N 341.843 0.951 50 50 ECGA Cc1nn([C@@H](C)C(=O)NNC(=S)NC2CC2)c(C)c1[N+](=O)[O-] 2779570 LIFTWQCNZNLCML-QMMMGPOBSA-N 326.382 0.627 50 50 ECGA CC(C)(C)OC(=O)N1CCC(NC(=O)c2cccc(B(O)O)c2)CC1 230545893 TZFYLPVMLOKGKX-UHFFFAOYSA-N 348.208 0.496 50 50 ECGA O=Cc1cc(C(=O)N2C[C@H]3C4CCC(CC4)[C@H]3C2)ccc1B(O)O 2325873647 OHKQCPNRFLXZKU-AACMRGSTSA-N 327.189 0.687 50 50 ECGA CC(=O)NNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1 275645 RDFWUDJFIQCTQK-UHFFFAOYSA-N 342.359 0.129 50 50 ECGA O=C1N=c2ccccc2=C1NNC(=O)c1cc(-c2cccs2)[nH]n1 100487445 RNZFJSQKDCRSJV-UHFFFAOYSA-N 337.364 0.341 50 50 ECGA CC(C)(O)C(=O)N/N=C1\C(=O)Nc2ccc(Br)cc21 100505968 GMWSMWSVXCDPMY-UHFFFAOYSA-N 326.150 0.992 50 50 ECGA O=C(CSS(=O)(=O)O)N1CCN(C(=O)c2ccco2)CC1 2835903 UZFABMGOUNNBJE-UHFFFAOYSA-N 334.375 0.100 50 50 ECGA O=C(NCc1ccccn1)C(=O)N/N=C/c1ccc([N+](=O)[O-])cc1 2902754 VYCDNRIGONVHAG-GIJQJNRQSA-N 327.300 0.756 50 50 ECGA COC(=O)[C@@H]1[C@H](c2ccccc2)[C@H]2C(=O)N[C@@]1(C)NC2=C(C#N)C#N 253471692 XKGJGQSDBLFQSR-ZUMXRPEOSA-N 336.351 0.926 50 50 ECGA C[C@H](Cl)C(=O)N1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 1875363502 FMKNSQXYKFBCQR-JTQLQIEISA-N 341.820 0.907 50 50 ECGA C[C@H](Cl)C(=O)N1CCN(Cc2nnnn2-c2ccccc2)CC1 1875364177 ICIFBQAJZUEUNX-LBPRGKRZSA-N 334.811 0.934 50 50 ECGA CC(C)CC(=O)NNC(=O)[C@H](C)N1CCCC[C@H]1C1OCCO1 240423794 FQWBCZIZHIABKA-STQMWFEESA-N 327.425 0.796 50 50 ECGA CCOC(=O)C1CCN(C(=O)c2ccc(B(O)O)c(Cl)c2)CC1 169744396 PARWEHLLIXWJOH-UHFFFAOYSA-N 339.584 0.435 50 50 ECGA COc1ccc(C2=NO[C@@H]3[C@H]2/C(=N/NC(N)=O)[C@H]2OC[C@H]3O2)cc1 824659870 HAVOHKDFGJTVTH-HDONUOBASA-N 332.316 0.194 50 50 ECGA CC(C)(C)NS(=O)(=O)c1ccc(B(O)O)c(C(F)(F)F)c1 169934930 HMGRMEBSMVAFEP-UHFFFAOYSA-N 325.117 0.462 50 50 ECGA CC(C)(C)OC(=O)N1CCN(Cc2ccc(B(O)O)c(F)c2)CC1 230528823 IZOQVBIVXZCVNQ-UHFFFAOYSA-N 338.188 0.558 50 50 ECGA COc1ccc(CNS(=O)(=O)c2c(C)cc(B(O)O)cc2C)cc1 230556820 XTBYPCDQRZNITM-UHFFFAOYSA-N 349.217 0.470 50 50 ECGA O=C(CCl)NC[C@@H]1CCn2ncc(C(=O)N3CCOCC3)c2C1 1875377872 PQDQEBDHQZCGAF-LLVKDONJSA-N 340.811 0.273 50 50 ECGA Cc1ccc(NCC(=O)NNC(=O)C(=O)N2CCC[C@@H](C)C2)cc1 225391915 GJRWYSKMZRMHLS-CYBMUJFWSA-N 332.404 0.813 50 50 ECGA CC(C)(C)OC(=O)N1CCN(Cc2ccc(B(O)O)cc2F)CC1 230527522 XLDYCBRJWKIQDK-UHFFFAOYSA-N 338.188 0.558 50 50 ECGA CCCCNS(=O)(=O)c1ccc(B(O)O)c(C(F)(F)F)c1 169934934 UNVRIWIYFNMMBV-UHFFFAOYSA-N 325.117 0.464 50 50 ECGA COc1ccc2c(c1)c(B(O)O)cn2S(=O)(=O)c1ccc(C)cc1 196348343 HVTVYGVLSXIXDW-UHFFFAOYSA-N 345.185 0.875 50 50 ECGA COc1ccccc1CNC(=O)C/C(C)=N/NC(=O)C(=O)NC(C)C 4474120 PSLUIGWHFUJYBE-UDWIEESQSA-N 348.403 0.718 50 50 ECGA CCn1c(SCC(=O)NN)nnc1-c1cc(C(F)(F)F)nn1C 2521371 IIYQFWKGXAQQRM-UHFFFAOYSA-N 349.342 0.799 50 50 ECGA NC(=O)N/N=C/c1cccn1CCCn1cccc1/C=N/NC(N)=O 22590388 BTGAIZRPRJTLIL-XOBNHNQQSA-N 344.379 0.384 50 50 ECGA O=C(N/N=C/c1ccc(O)cc1)C(=O)N/N=C/c1ccc(O)cc1 1684964 SVRIGJRNCBDGDB-BEQMOXJMSA-N 326.312 0.698 50 50 ECGA Cc1ccc(S(=O)(=O)NNC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)cc1 1389934 MIYKMNXXUFYOBL-OLZOCXBDSA-N 338.385 0.972 50 50 ECGA Cc1nc(C(=O)N(C)C)nc(N2CC[C@@H](NC(=O)CCl)C2)c1C 1875383167 JKUMZFGCYUELLA-LLVKDONJSA-N 339.827 0.729 50 50 ECGA COc1cccc(/C=N/NC(=O)[C@@H]2CCCN(S(C)(=O)=O)C2)c1 17071114 KJMYUXHDBLJVSB-BVTUPMQUSA-N 339.417 0.817 50 50 ECGA CCO/C=C(/C#N)S(=O)(=O)CS(=O)(=O)/C(C#N)=C/OCC 16134095 PKXFJIYWABZOLO-BDLVGCLISA-N 334.375 0.576 50 50 ECGA O=C(CCc1nnc(=O)[nH]c1O)N/N=C/c1c[nH]c2ccccc12 56031 BYPAWWICCPJVGQ-CAOOACKPSA-N 326.316 0.435 50 50 ECGA Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(F)cc1F)C(C#N)=C(N)O2 207673 HDYVIMLBOPZBGH-NSHDSACASA-N 346.293 0.580 50 50 ECGA CNC(=S)NNC(=O)c1cnn2c1N[C@@H](C)C[C@@H]2C(F)(F)F 2778432 GTRTXACPQUOIBX-CAHLUQPWSA-N 336.343 0.929 50 50 ECGA Cn1cc(C(=O)NNC(=O)N2CCC=C(c3ccccc3)C2)nn1 852419755 YDXFRLYMZGUVKV-UHFFFAOYSA-N 326.360 0.959 50 50 ECGA O=C(COc1ccc(Cl)cc1)NNC(=O)C(=O)N1CCCCC1 2865110 SSTIVEHCLRWTIX-UHFFFAOYSA-N 339.779 0.879 50 50 ECGA CC(C)[C@H](NC(=O)[C@H](C)Cl)C(=O)N(C)Cc1nnc2n1CCC2 1875377958 SCZZVTJUPDKIQI-GWCFXTLKSA-N 341.843 0.951 50 50 ECGA CC(=C/c1ccccc1)/C=N/NC(=O)CSc1n[nH]c(=O)[nH]c1=O 9206783 CKANJGIRYWGERQ-AREXIAQWSA-N 345.384 0.756 50 50 ECGA C/C(N)=C(\C#N)C(=O)COC(=O)CN1C(=O)[C@@H]2CCCC[C@H]2C1=O 253397682 YMJHTGNUZWPGSH-ZQKHDVBCSA-N 333.344 0.030 50 50 ECGA COC(=O)CN1C(=O)/C(=N\NC(=O)c2cc(C)n[nH]2)c2ccccc21 13940524 QXHUOKKOBUTDEU-RGEXLXHISA-N 341.327 0.372 50 50 ECGA Cc1cccc(O[C@H](C)C(=O)NNC(=O)[C@@H](O)c2cnn(C)c2)c1C 253406222 WXVAHFLNWYFKPN-DOMZBBRYSA-N 346.387 0.685 50 50 ECGA O=C(Cc1nnc(O)[nH]c1=O)N/N=C/c1c(F)cccc1Cl 55830 WXDMRYGQJJBLTD-PJQLUOCWSA-N 325.687 0.356 50 50 ECGA O=C(c1cccc(B(O)O)c1)N1CCC[C@@H]2c3[nH]cnc3CC[C@H]21 1775987368 LWCOCIIELZLEPU-DZGCQCFKSA-N 325.177 0.424 50 50 ECGA C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)CCl 2522661 ONICONPPGVXITG-GVXVVHGQSA-N 339.823 0.374 50 50 ECGA in-vitro COc1cc(/C=N\NC(=O)c2cccnc2)ccc1OCC(N)=O 30951359 JALANLFFNNANBF-UWVJOHFNSA-N 328.328 0.718 50 50 ECGA CC(C)(C)OC(=O)N1CC(N2C[C@@H](NC(=O)CCl)CC2=O)C1 1336888658 LRZLHZNYEFMCMN-VIFPVBQESA-N 331.800 0.562 50 50 ECGA C/C(Cn1nnc([N+](=O)[O-])n1)=N/NC(=O)Cc1c[nH]c2ccccc12 12342872 MNNDFDBWZZKBIU-SXGWCWSVSA-N 342.319 0.797 50 50 ECGA C/C(N)=C(\C#N)C(=O)COC(=O)CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O 253396976 FPFPZFKDZRGUMX-ACOKQAKJSA-N 347.371 0.420 50 50 ECGA CN(C)C(=O)[C@H](Br)[C@@H](Br)C(=O)N(C)C 6451564 JYQAWLBUGSWJPB-PHDIDXHHSA-N 330.020 0.690 50 50 ECGA COc1ccc(C(=O)NNC(=O)Cn2nnc3ccccc32)cc1 5916869 PAQWEEDVAASWRZ-UHFFFAOYSA-N 325.328 0.901 50 50 ECGA O=C(Nc1cc(Br)cc(B(O)O)c1F)C(F)(F)F 217045447 LDSFTZCDVJAKJK-UHFFFAOYSA-N 329.840 0.769 50 50 ECGA COc1ccc(/C=N/NC(=O)C(=O)NCc2ccccn2)c(OC)c1 13281355 AZNJZOGQIJIYEC-KEBDBYFISA-N 342.355 0.865 50 50 ECGA O=C(NNC(=O)c1ccc([N+](=O)[O-])cc1C(=O)O)c1ccncc1 2318861 JOKOWVYZNUIOHK-UHFFFAOYSA-N 330.256 0.763 50 50 ECGA C[C@@H](Cl)C(=O)N1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 1875363503 FMKNSQXYKFBCQR-SNVBAGLBSA-N 341.820 0.907 50 50 ECGA O=C(CCl)N[C@@H]1CCCN(c2cc(N3CCOCC3)ncn2)C1 1319785984 RAJRQOBTUHMHJM-GFCCVEGCSA-N 339.827 0.637 50 50 ECGA C[C@H](Cl)C(=O)NC1CCN(S(=O)(=O)c2cnn(C)c2)CC1 1875363473 CQJCXTQLTHXCBP-VIFPVBQESA-N 334.829 0.317 50 50 ECGA NS(=O)(=O)c1ccc(NC(=O)CI)cc1 2532614 VZQHLODKEYTJEM-UHFFFAOYSA-N 340.142 0.708 50 50 ECGA CN(C)C(=O)c1cc2n(n1)CC1(CCN(C(=O)CCl)CC1)OC2 1875377849 PFCLZJIWUZXCNU-UHFFFAOYSA-N 340.811 0.715 50 50 ECGA C[C@H](NC(=O)c1ccc(B(O)O)c(C=O)c1)c1ccc(Cl)cn1 2325873252 AAIKQOGPISIVJG-VIFPVBQESA-N 332.552 0.718 50 50 ECGA O=C1O[C@H]2[C@H]3C[C@H]([C@H]2Br)[C@H](C(=O)N2CCOCC2)[C@@H]13 245242311 ZWWUOBHNIOLLFF-OKDNFBLISA-N 330.178 0.416 50 50 ECGA O=C(CN1CCCC1=O)NNC(=O)C(F)(F)c1c(F)cccc1F 827831966 QIICYOMUTSLERQ-UHFFFAOYSA-N 347.268 0.826 50 50 ECGA COc1ccc(/C=N/NC(=O)C[C@H]2C(=O)NN=C2C)c(OC)c1OC 100301387 OLFUSGQBWFIBNH-SXGUVYOMSA-N 348.359 0.675 50 50 ECGA COc1cc([N+](=O)[O-])ccc1NC(=O)c1cc(F)cc(B(O)O)c1 169744237 CVRBPIAVPODPDL-UHFFFAOYSA-N 334.068 0.675 50 50 ECGA CCN(CC)S(=O)(=O)c1ccc(C(C#N)=C2NCCCN2)nc1 170610669 JVQGWTRNRKXSLM-UHFFFAOYSA-N 335.433 0.887 50 50 ECGA Cn1c(CNc2cccc([N+](=O)[O-])c2)nnc1SCC(=O)NN 34924957 YCYCSEBWXKMKHG-UHFFFAOYSA-N 337.365 0.417 50 50 ECGA O=C(Cc1n[nH]c(=O)[nH]c1=O)N/N=C/c1c(O)ccc2ccccc12 19790021 SQGCPNYRAGYYMA-CAOOACKPSA-N 339.311 0.010 50 50 ECGA biogenic,in-vitro O=C1NC[C@H]2CN(S(=O)(=O)c3ccc(CCl)cc3)CCN12 384994266 NNECPNRMWTVNEG-NSHDSACASA-N 329.809 0.824 50 50 ECGA COc1cc(/C=N\NC(=O)c2ccc(O)nn2)cc(OC)c1OC 32614486 JWWYNXMWSGJWBE-PXNMLYILSA-N 332.316 0.972 50 50 ECGA CC(C)(C)OC(=O)N1CCN(c2cc(B(O)O)cc(F)c2F)CC1 230537957 QBIKXHHYRQYSMH-UHFFFAOYSA-N 342.151 0.702 50 50 ECGA COc1ccc(/C=N/NC(=O)[C@@H]2CCCN(S(C)(=O)=O)C2)cc1 17071112 YGWSAHOMQLGEFV-BVTUPMQUSA-N 339.417 0.817 50 50 ECGA O=C(CCNc1nnc(O)nc1O)N/N=C/c1ccc(Cl)cc1 13520458 YVUSGUKZAHVLQZ-FRKPEAEDSA-N 336.739 0.889 50 50 ECGA N#CC1=C(N)Oc2[nH]c(=S)[nH]c(=O)c2[C@@]12C(=O)Nc1ccccc12 13555302 GTHJWIIXMGJIRI-HNNXBMFYSA-N 339.336 0.757 50 50 ECGA Cc1[nH]nc2c1[C@H](c1ccc(OCC(N)=O)cc1)C(C#N)=C(N)O2 6804527 AARQYERBOFLDQO-CQSZACIVSA-N 325.328 0.800 50 50 ECGA O=C(NCc1ccccn1)C(=O)N/N=C/c1ccccc1[N+](=O)[O-] 13281349 VHEKGHPMIWERRE-GIJQJNRQSA-N 327.300 0.756 50 50 ECGA O=Cc1cc(C(=O)NC2CCC3(CCCCO3)CC2)ccc1B(O)O 2325873846 WHBUAZOAXZYGCK-UHFFFAOYSA-N 345.204 0.791 50 50 ECGA CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(B(O)O)cn1 203651633 YFKDVHNYIKJGIX-UHFFFAOYSA-N 339.157 0.833 50 50 ECGA O=C(CNC(=O)c1ccc2c(c1)OCCO2)N/N=C/c1ccco1 2896064 VBEXNLFHSMXNBL-GIJQJNRQSA-N 329.312 0.931 50 50 ECGA O=C/C(=C\NC12CN3CN(CN(C3)C1)C2)c1nc2ccccc2o1 19329936 ZDMJXUNZPUCLSP-WLRTZDKTSA-N 325.372 0.515 50 50 ECGA N#C/C(=C\c1ccc(OCC(N)=O)cc1)C(=O)NC[C@@H]1CCCO1 247272 GJGAHLRCIHIVRM-NRUITVPNSA-N 329.356 0.753 50 50 ECGA CC(C)(C)OC(=O)N1CCC2(CC1)C(=O)Nc1ccc(B(O)O)cc12 169809865 DHVWETBOKPEXID-UHFFFAOYSA-N 346.192 0.587 50 50 ECGA CC(=O)Nc1nc(C(=O)NNS(=O)(=O)c2ccccc2)cs1 72446990 USPRLTDYSTXZGL-UHFFFAOYSA-N 340.386 0.725 50 50 ECGA COc1ccc(/C=N/NC(=O)CSc2nnc(O)[nH]c2=O)cc1 8829707 TUPIECYEFGVXES-MKMNVTDBSA-N 335.345 0.122 50 50 ECGA CCOC(=O)C1CCN(C(=O)c2ccc(Cl)c(B(O)O)c2)CC1 169744062 YCJSCKRLMXSCSS-UHFFFAOYSA-N 339.584 0.435 50 50 ECGA Cc1nn(C)c(NNC(=O)[C@H]2COCCN2C2CCCC2)c1C#N 1875345703 GRSHMQJGFLJOGH-CQSZACIVSA-N 332.408 0.687 50 50 ECGA COc1cc(/C=C(/C#N)C(=O)NCCN2CCOCC2)ccc1O 33294518 UCJDUWAIVJVUSA-UVTDQMKNSA-N 331.372 0.756 50 50 ECGA COc1ccc(C2=NO[C@H]3[C@H]4CO[C@@H](O4)/C(=N\NC(N)=O)[C@H]23)cc1 824659869 HAVOHKDFGJTVTH-BUCQWMSXSA-N 332.316 0.194 50 50 ECGA Cc1ccc(S(=O)(=O)NNC(=O)[C@H]2CC=CC[C@H]2C(=O)O)cc1 1389931 MIYKMNXXUFYOBL-QWHCGFSZSA-N 338.385 0.972 50 50 ECGA Cc1nn(C)c(NNC(=O)[C@H]2CC(=O)N(Cc3ccco3)C2)c1C#N 1875349586 CUKZDCNFOSDWLA-NSHDSACASA-N 342.359 0.685 50 50 ECGA OB(O)c1cc(Br)cc(I)c1 228893380 MCVNOFYLAAPTPB-UHFFFAOYSA-N 326.724 0.734 50 50 ECGA Cc1nn(C)c(NNC(=O)CNC(=O)c2cc(F)cc(F)c2)c1C#N 1875349925 SZKWDCOCFHSNOD-UHFFFAOYSA-N 348.313 0.752 50 50 ECGA COc1cccc([C@@H]2C(C#N)=C(N)Oc3c2c(=O)n(C)c(=O)n3C)c1 281043 KYETZPAXQSBPSN-GFCCVEGCSA-N 340.339 0.311 50 50 ECGA O=C1CC(CC(=O)N/N=C/c2cc(Br)ccc2O)=NN1 100589792 NQEYYQFAQXFMRD-MKMNVTDBSA-N 339.149 0.871 50 50 ECGA Cc1ccc(S(=O)(=O)NNC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)cc1 1389932 MIYKMNXXUFYOBL-CHWSQXEVSA-N 338.385 0.972 50 50 ECGA O=Cc1cc(C(=O)NC2(c3ccc(F)cn3)CC2)ccc1B(O)O 2325873943 ZROMEJLGGHIGIE-UHFFFAOYSA-N 328.108 0.132 50 50 ECGA COc1cc(NS(=O)(=O)c2ccc(B(O)O)cc2)ccc1F 169746373 XNUBPWLAGSNZKR-UHFFFAOYSA-N 325.126 0.315 50 50 ECGA in-vitro COc1cccc(/C=N/NC(=O)C(=O)NCc2ccccn2)c1OC 2902050 MBCHPWBIXJIOEK-KEBDBYFISA-N 342.355 0.865 50 50 ECGA C/C(N)=C(\C#N)C(=O)COC(=O)CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O 254521364 IMICMOYLDCSGPB-ACOKQAKJSA-N 345.355 0.196 50 50 ECGA Cc1sc(B(O)O)cc1C1=C(c2cc(B(O)O)sc2C)CCC1 196076765 KPIARZCIDLACFI-UHFFFAOYSA-N 348.063 0.881 50 50 ECGA Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccccc1F)C(C#N)=C(N)O2 62536 YCCOJOGHSGGSGG-LLVKDONJSA-N 328.303 0.441 50 50 ECGA NNC(=O)[C@@H](NC(=O)c1ccccc1)c1n[nH]c(=O)c2ccccc12 346513 AKHVWGUJLDFUCM-AWEZNQCLSA-N 337.339 0.384 50 50 ECGA C[C@H](Cl)C(=O)NC[C@@H](NS(=O)(=O)N(C)C)C1CCCC1 1875376266 QNHXJPLFWXACBU-GXSJLCMTSA-N 325.862 0.685 50 50 ECGA Cc1nn(C)c(NNC(=O)CNC(=O)/C=C/c2ccccc2)c1C#N 1875350068 ZLLBQJCWQBYJPG-CMDGGOBGSA-N 338.371 0.873 50 50 ECGA COc1cccc(/C=N/NC(=O)C(=O)NCc2ccccn2)c1O 13281336 BRDXPCMFMWFHJI-DJKKODMXSA-N 328.328 0.562 50 50 ECGA COc1cccc(/C=N/NC(=O)C(=O)NCc2cccnc2)c1OC 38146048 WGNPZHUPZGUQQD-RGVLZGJSSA-N 342.355 0.865 50 50 ECGA CS(=O)(=O)C1(C(=O)NNC(=O)c2cccc([N+](=O)[O-])c2)CCC1 279716718 UHZYXJMLGFMDOQ-UHFFFAOYSA-N 341.345 0.323 50 50 ECGA Cc1c(C(=O)N/N=C/c2ccc(O)cc2)nnn1-c1nonc1N 2928622 RRHOGQFOBAGBFU-GIDUJCDVSA-N 328.292 0.010 50 50 ECGA COC(=O)c1ccc(/C=N/NC(=O)CC[C@H]2C(=O)NN=C2C)cc1 100280575 YBFFGYLLQJSVFA-LFMVTYOGSA-N 330.344 0.825 50 50 ECGA COc1ccccc1C(=O)NNC(=O)[C@@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2 100398478 RCDZRPXHPIOSHQ-NUZBWSBOSA-N 330.340 0.979 50 50 ECGA Cn1cc(I)c(C(=O)NNC(=O)C2CC2)n1 335330 OPTURNYQWZMSIY-UHFFFAOYSA-N 334.117 0.196 50 50 ECGA O=C1NC[C@@H]2CN(S(=O)(=O)c3ccc(CCl)cc3)CCN12 384994264 NNECPNRMWTVNEG-LLVKDONJSA-N 329.809 0.824 50 50 ECGA C[C@H](Br)C(=O)NCCNC(=O)[C@H](C)Br 4530339 DIEFOGBIJXJDBG-WDSKDSINSA-N 330.020 0.786 50 50 ECGA CC(C)(C)OC(=O)N1CCN(Cc2cc(B(O)O)ccc2F)CC1 230527206 QXRWLKSRIOUKIL-UHFFFAOYSA-N 338.188 0.558 50 50 ECGA COC(=O)C(=O)NNC(=O)/C=C/c1c(C)nn(-c2ccccc2)c1C 225441752 LYLLRPDXPSMQCF-MDZDMXLPSA-N 342.355 0.823 50 50 ECGA O=C(CS(=O)(=O)Cn1cc(Cl)cn1)N/N=C/c1cccnc1 2808618 WDLNZRLYNNXZAU-PJQLUOCWSA-N 341.780 0.454 50 50 ECGA CCN1CCN(CCCOc2ccc(B(O)O)cc2Cl)CC1 230557745 RTUOCNXSDYLPEX-UHFFFAOYSA-N 326.633 0.426 50 50 ECGA COC[C@]1(C(=O)NN(C)C(N)=O)CCN(C(=O)OC(C)(C)C)C1 253419332 MGYBIAFCQKPVLI-AWEZNQCLSA-N 330.385 0.302 50 50 ECGA Cn1cnc2c1CC[C@H]1[C@@H]2CCCN1C(=O)c1cccc(B(O)O)c1 1775998331 ACIDOSSPJWFTTG-GJZGRUSLSA-N 339.204 0.435 50 50 ECGA O=C(NNS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1O 5047105 UZXDFJMWTNUOAB-UHFFFAOYSA-N 337.313 0.924 50 50 ECGA COc1ccc(C(=O)NNC(=O)C(=O)N2CCCCC2)cc1OC 2921460 VETFVCQNCGRNEP-UHFFFAOYSA-N 335.360 0.477 50 50 ECGA CC1CCN(S(=O)(=O)c2ccc(B(O)O)c3ccccc23)CC1 230553785 JKKZHTWNWDESDA-UHFFFAOYSA-N 333.218 0.940 50 50 ECGA O=Cc1cc(C(=O)N[C@@H]2CCC=C2Br)ccc1B(O)O 2325873271 ARZJUKYLIKGOQG-GFCCVEGCSA-N 337.966 0.350 50 50 ECGA COCCCNC(=S)NNC(=O)Cc1ccc(OC)c(OC)c1 7061836 UMIWYVRWRNCRIA-UHFFFAOYSA-N 341.433 0.778 50 50 ECGA O=C(Cn1cc([N+](=O)[O-])cn1)N/N=C/c1cnc2ccccc2n1 374590 LLBQPEDIGFJBNJ-OMCISZLKSA-N 325.288 0.885 50 50 ECGA C[C@@H](Br)C(=O)NCCNC(=O)[C@@H](C)Br 4530338 DIEFOGBIJXJDBG-PHDIDXHHSA-N 330.020 0.786 50 50 ECGA Cn1cc(C(=O)NNC(=O)[C@@H]2CCCCO2)nc1-c1ccccn1 2325796573 ZCYOBOPHEKBBLI-ZDUSSCGKSA-N 329.360 0.812 50 50 ECGA CC(C)[C@H](NC(=O)c1ccc(B(O)O)c(C=O)c1)c1cnn(C)c1 2325873350 DYCNSJDJDMLMEK-HNNXBMFYSA-N 329.165 0.040 50 50 ECGA CCN1C(=O)c2ccc(C(=O)NNC(=O)c3cccnc3)cc2C1=O 614059 LCRQSLMFMKXKON-UHFFFAOYSA-N 338.323 0.772 50 50 ECGA CCN(Cc1ccc(OC)cc1)S(=O)(=O)c1ccc(B(O)O)cc1 169745339 YDJYSSQVBYJDIJ-UHFFFAOYSA-N 349.217 0.586 50 50 ECGA in-vitro N#C/C(=C\c1ccc2c(c1)OCO2)C(=O)N[C@H]1CCS(=O)(=O)C1 2667342 JLVVLVQAENCYBT-JVOXIWMLSA-N 334.353 0.626 50 50 ECGA OB(O)c1cc(I)ccc1Br 209842020 KICWZJBNSKUSKH-UHFFFAOYSA-N 326.724 0.734 50 50 ECGA in-vitro CO/N=[N+](\O)N(C)C(=O)c1ccc(C(=O)N(C)/[N+](O)=N/OC)cc1 253394516 DQHQAHATRYTUDS-UHFFFAOYSA-N 342.312 0.491 50 50 ECGA CC(C)(C)OC(=O)N1CCN(Cc2ccc(F)cc2B(O)O)CC1 230529073 LOWLNTQIUJKUEE-UHFFFAOYSA-N 338.188 0.558 50 50 ECGA CC(C)(C)OC(=O)N1CCN(Cc2cc(F)cc(B(O)O)c2)CC1 230536504 JUXWMSUXMHEHET-UHFFFAOYSA-N 338.188 0.558 50 50 ECGA C[C@H](Cl)C(=O)N1CC[C@@H](N(C)Cc2cc(O)nc(N(C)C)n2)C1 1875380087 DUOSUIFJUBDHJG-CMPLNLGQSA-N 341.843 0.908 50 50 ECGA C[C@@H](Cn1cc([N+](=O)[O-])cn1)C(=O)NNC(=O)Cc1ccc(F)cc1 2785659 WJHGNNJKRLLDDU-JTQLQIEISA-N 349.322 0.957 50 50 ECGA CC(=O)OCC1=C(COC(C)=O)[C@H]2[C@@H]1[C@H]1C=C[C@H]2[C@@H]2C(=O)OC(=O)[C@H]21 254705928 JGSFOWGOKVEOQX-RJTBJPLASA-N 346.335 0.787 50 50 ECGA O=Cc1cc(C(=O)NCc2ccc3c(c2)COCC3)ccc1B(O)O 2325873261 AKTIESCFRHKJFM-UHFFFAOYSA-N 339.156 0.182 50 50 ECGA O=S(=O)(c1cc(B(O)O)cc(C(F)(F)F)c1)N1CCCCC1 170002404 WARXJAKBEKWFMU-UHFFFAOYSA-N 337.128 0.560 50 50 ECGA N#CC1=C(N)Oc2[nH]c(=S)[nH]c(=O)c2[C@]12C(=O)Nc1ccccc12 13555300 GTHJWIIXMGJIRI-OAHLLOKOSA-N 339.336 0.757 50 50 ECGA Cc1nccn1S(=O)(=O)c1cc(B(O)O)cc(C(F)(F)F)c1 170002422 WBVSEXDZVBNSFC-UHFFFAOYSA-N 334.084 0.127 50 50 ECGA COc1ccc(/C=N/NC(=O)CNC(=O)NCc2ccco2)cc1O 2141353 OKLXDFZQBPQNSF-UFWORHAWSA-N 346.343 0.943 50 50 ECGA C[C@H](Nc1n[nH]c(=O)[nH]c1=O)C(=O)N/N=C/c1ccc(Cl)cc1 55786 JKQQGXRHUKIDRV-CKLBDGOISA-N 336.739 0.062 50 50 ECGA Cc1nn([C@H](C)C(=O)NNC(=S)NC2CC2)c(C)c1[N+](=O)[O-] 2779571 LIFTWQCNZNLCML-MRVPVSSYSA-N 326.382 0.627 50 50 ECGA O=C(NCc1ccccn1)C(=O)N/N=C/c1ccc(C(=O)O)cc1 4982032 UIUYXHNQXAOJIY-DJKKODMXSA-N 326.312 0.546 50 50 ECGA O=C(Cc1ccc([N+](=O)[O-])cc1)NNC(=S)NC[C@@H]1CCCO1 611472 RFWNHAYMWDJYBS-LBPRGKRZSA-N 338.389 0.812 50 50 ECGA CCCCCC[C@]1(C)[C@@H]2SCC(=O)N2CCN1CC(=O)NN 35898225 XFEUKKDGXBLAFI-LSDHHAIUSA-N 328.482 0.923 50 50 ECGA O=Cc1c(OCc2ccn(CC(F)(F)F)n2)cccc1B(O)O 2325826296 XDKPFZPWPARWIE-UHFFFAOYSA-N 328.055 0.517 50 50 ECGA O=C(c1cccc(B(O)O)c1)N1CCC[C@@H]2c3[nH]cnc3CC[C@@H]21 1775987371 LWCOCIIELZLEPU-ZFWWWQNUSA-N 325.177 0.424 50 50 ECGA C[C@H](Cl)C(=O)NCc1ccccc1S(=O)(=O)N1CCOCC1 1875364008 HKWAEVAKAIUWDV-NSHDSACASA-N 346.836 0.951 50 50 ECGA Cc1cc(=O)nc2sc(N3CCN(C(=O)CCl)CC3)nn12 1875362973 UCHBNHSUCHDYRJ-UHFFFAOYSA-N 327.797 0.347 50 50 ECGA COc1ccccc1/C=N/NC(=O)[C@H]1CCCN(S(C)(=O)=O)C1 17071117 FAFONAHVIJYXFX-RKPNYOAGSA-N 339.417 0.817 50 50 ECGA Cc1cccc(O[C@@H](C)C(=O)NNC(=O)[C@H](O)c2cnn(C)c2)c1C 253406233 WXVAHFLNWYFKPN-SWLSCSKDSA-N 346.387 0.685 50 50 ECGA CC(=O)OC[C@@H]1O[C@H](Cl)[C@H](N=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 257356782 KFPZZYYFCIVJOD-KQSJRHEJSA-N 337.712 0.512 50 50 ECGA COC(=O)[C@@H]1[C@@H](CBr)[N@]1N1C(=O)c2ccccc2C1=O 1857795308 SILWPUNSWZQLOD-FTGAXOIBSA-N 339.145 0.818 50 50 ECGA O=S(=O)(CCl)N1CCCN(S(=O)(=O)CCl)CCC1 101042005 ICVORAYYJMIGLO-UHFFFAOYSA-N 339.266 0.436 50 50 ECGA CC(C)[C@@H](NC(=O)c1ccc(B(O)O)c(C=O)c1)c1cnn(C)c1 2325873351 DYCNSJDJDMLMEK-OAHLLOKOSA-N 329.165 0.040 50 50 ECGA Cc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)CCl)CC1 1319676086 SQLOFKNAECCNDP-UHFFFAOYSA-N 335.813 0.753 50 50 ECGA C[C@@H](Cl)C(=O)N1CC[C@H](N(C)Cc2cc(O)nc(N(C)C)n2)C1 1875380089 DUOSUIFJUBDHJG-PWSUYJOCSA-N 341.843 0.908 50 50 ECGA Cc1nc([C@@](CCC(=O)NN)(CCC(C)C)C(=O)NN)cs1 2096285 ZXNKXOXMUORXJM-AWEZNQCLSA-N 327.454 0.886 50 50 ECGA NNC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 17070471 QBEZMUVUJRNVRL-UHFFFAOYSA-N 334.401 0.729 50 50 ECGA Cn1cc(C(=O)NNC(=O)[C@H]2CCCCO2)nc1-c1ccccn1 2325796572 ZCYOBOPHEKBBLI-CYBMUJFWSA-N 329.360 0.812 50 50 ECGA CCCn1c(SC[C@H](O)CCl)nc2c1c(=O)[nH]c(=O)n2C 310607 QLYMTIHWIVAWCH-SSDOTTSWSA-N 332.813 0.525 50 50 ECGA Cc1cccc(O[C@H](C)C(=O)NNC(=O)[C@H](O)c2cnn(C)c2)c1C 253406223 WXVAHFLNWYFKPN-IUODEOHRSA-N 346.387 0.685 50 50 ECGA CC(C)(C(=O)NNC(=O)N1CC(=O)N(C2CC2)C1)c1ccccc1 279447166 DIZGVJKTZVGWRO-UHFFFAOYSA-N 330.388 0.969 50 50 ECGA O=Cc1cc(C(=O)N2CCOc3cccc(F)c3C2)ccc1B(O)O 2325873682 PSIFLIBDGBTRKR-UHFFFAOYSA-N 343.119 0.353 50 50 ECGA CCN(CC)S(=O)(=O)c1ccc(OC(F)(F)F)cc1B(O)O 170002409 OMSJJQNLWJQQME-UHFFFAOYSA-N 341.116 0.296 50 50 ECGA COC(=O)[C@@H]1[C@H](CBr)[N@@]1N1C(=O)c2ccccc2C1=O 1857795307 SILWPUNSWZQLOD-AMJWSMQMSA-N 339.145 0.818 50 50 ECGA O=C(CCN1CCOCC1)NNC(=O)Nc1cccc([N+](=O)[O-])c1 20512458 XMXXGHSUOZDGPB-UHFFFAOYSA-N 337.336 0.470 50 50 ECGA CN1CC(=O)OB(c2ccccc2CBr)OC(=O)C1 170163007 GUOSLMTXTQNEPM-UHFFFAOYSA-N 325.955 0.309 50 50 ECGA CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(B(O)O)cc2)CC1 169904781 LJJBJECKHAIPNO-UHFFFAOYSA-N 334.181 0.059 50 50 ECGA O=C(NNC(=O)c1cn2c(n1)CCCC2)c1ccc(N2CCC2)nc1 2325764078 LPGPFDJCCFVUQX-UHFFFAOYSA-N 340.387 0.899 50 50 ECGA C[C@@H](Nc1n[nH]c(=O)[nH]c1=O)C(=O)N/N=C/c1ccc(Cl)cc1 55788 JKQQGXRHUKIDRV-LHGJSEJASA-N 336.739 0.062 50 50 ECGA CC(C)CC(=O)NNC(=O)[C@@H](C)N1CCCC[C@H]1C1OCCO1 240423793 FQWBCZIZHIABKA-OLZOCXBDSA-N 327.425 0.796 50 50 ECGA C[C@@H](Cl)C(=O)N1CC[C@@H](N(C)Cc2cc(O)nc(N(C)C)n2)C1 1875380090 DUOSUIFJUBDHJG-ZYHUDNBSSA-N 341.843 0.908 50 50 ECGA COc1cc(/C=N/NC(=O)CCN2CCN(C)CC2)cc2c1OCO2 19535976 CQWSIXOAKURMBV-WOJGMQOQSA-N 348.403 0.512 50 50 ECGA O=C(NNC(=O)c1ccncc1)C(=O)Nc1ccc([N+](=O)[O-])cc1 6883266 SQWDTGIVFRRBLW-UHFFFAOYSA-N 329.272 0.390 50 50 ECGA Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(F)cc1)C(C#N)=C(N)O2 51111 ACBYBPHAAZITMX-LLVKDONJSA-N 328.303 0.441 50 50 ECGA COCCNC(=S)NNC(=O)Cc1ccc(OC)c(OC)c1 2853579 QIRYNFJGXSIOKC-UHFFFAOYSA-N 327.406 0.388 50 50 ECGA Cc1ccc(N2C(=O)C[C@H](N3CCC[C@H](C(=O)NN)C3)C2=O)cc1 33322838 SZLQFBWNLKXTJT-JSGCOSHPSA-N 330.388 0.329 50 50 ECGA COc1ccc(CNC(=O)c2sc(CC(=O)NN)nc2C)cc1 409444216 JKGAQTCZRXPKFF-UHFFFAOYSA-N 334.401 0.923 50 50 ECGA COCC1=C(C(=O)OC)[C@]2(C(=O)Nc3ccccc32)C(C#N)=C(N)O1 4728798 FRHLGBULKAWFMR-QGZVFWFLSA-N 341.323 0.674 50 50 ECGA O=C(CCl)NC1CN(S(=O)(=O)c2ccc3c(c2)OCCO3)C1 1875377883 QEVHZZOYMPXEOM-UHFFFAOYSA-N 346.792 0.186 50 50 ECGA O=C(CCl)N1CCN([C@@H]2CCCN(C3CCOCC3)C2=O)CC1 1875375223 VSOHVVFLTFQUBB-CQSZACIVSA-N 343.855 0.539 50 50 ECGA O=C(Cc1ccc([N+](=O)[O-])cc1)NNC(=S)NC[C@H]1CCCO1 611471 RFWNHAYMWDJYBS-GFCCVEGCSA-N 338.389 0.812 50 50 ECGA COCCCNC(=O)[C@@H]1[C@H]2C[C@H]3[C@H](OC(=O)[C@@H]13)[C@H]2Br 239275036 BCQBHDWTNJPQCX-JHMKVRFYSA-N 332.194 0.710 50 50 ECGA COC(=O)Cc1[nH]nc2c1[C@@]1(CN3CCC1CC3)C(C#N)=C(N)O2 39325739 IFKDIIQZRLIOMI-MRXNPFEDSA-N 329.360 0.175 50 50 ECGA C[C@@H](Cl)C(=O)NC[C@@H](NS(=O)(=O)N(C)C)C1CCCC1 1875376268 QNHXJPLFWXACBU-MWLCHTKSSA-N 325.862 0.685 50 50 ECGA CC(C)(C)OC(=O)N1CCN(Cc2ccc(B(O)O)s2)CC1 170016986 BFMOFEGNZBELOU-UHFFFAOYSA-N 326.227 0.481 50 50 ECGA CC(/C=N/NC(=O)CCc1n[nH]c(=O)[nH]c1=O)=C\c1ccccc1 12362137 YSZSYHUPOXFVLJ-ATELFFGISA-N 327.344 0.596 50 50 ECGA COCC1=C(C(=O)OC)[C@@]2(C(=O)Nc3ccccc32)C(C#N)=C(N)O1 4728799 FRHLGBULKAWFMR-KRWDZBQOSA-N 341.323 0.674 50 50 ECGA O=C1NC[C@@H]2CN(S(=O)(=O)c3cccc(CCl)c3)CCN12 314522255 KIMAUVTVHRNAAE-LLVKDONJSA-N 329.809 0.824 50 50 ECGA C[C@H](Cl)C(=O)N1CC[C@H](N(C)Cc2cc(O)nc(N(C)C)n2)C1 1875380088 DUOSUIFJUBDHJG-JQWIXIFHSA-N 341.843 0.908 50 50 ECGA C[C@@H](Nc1n[nH]c(=O)[nH]c1=O)C(=O)N/N=C/c1ccccc1Cl 56171 HELHNNBXNHERRD-LHGJSEJASA-N 336.739 0.062 50 50 ECGA O=Cc1c(OCCCS(=O)(=O)c2ccccc2)cccc1B(O)O 2325826289 WTHHWTJEUWTWMW-UHFFFAOYSA-N 348.185 0.422 50 50 ECGA Cn1cnc2c1CC[C@@H]1[C@H]2CCCN1C(=O)c1cccc(B(O)O)c1 1775998333 ACIDOSSPJWFTTG-HUUCEWRRSA-N 339.204 0.435 50 50 ECGA Cc1[nH]nc2c1[C@@H](c1ccc(OCC(N)=O)cc1)C(C#N)=C(N)O2 6804526 AARQYERBOFLDQO-AWEZNQCLSA-N 325.328 0.800 50 50 ECGA O=C(CN1CCOCC1)NNC(=S)Nc1ccc(Cl)cc1 19799078 RETZSDSXLFTCQL-UHFFFAOYSA-N 328.825 0.990 50 50 ECGA O=C(CCl)NC[C@H]1CCn2ncc(C(=O)N3CCOCC3)c2C1 1875377873 PQDQEBDHQZCGAF-NSHDSACASA-N 340.811 0.273 50 50 ECGA CC(C)C(=O)NNC(=O)c1ccc2nc(Br)nn2c1 1775999945 ZAXRVVSGLNGNMX-UHFFFAOYSA-N 326.154 0.909 50 50 ECGA COCCNC(=S)NNC(=O)[C@H](C)Oc1ccc(F)cc1F 2855496 WMWHXFXXFBZYPP-QMMMGPOBSA-N 333.360 0.874 50 50 ECGA COC(=O)c1ccc(/C=N/NC(=O)CC[C@@H]2C(=O)NN=C2C)cc1 100280569 YBFFGYLLQJSVFA-YRUBURHZSA-N 330.344 0.825 50 50 ECGA OB(O)c1ccc(OCCN2CCC3(CC2)OCCO3)c(Cl)c1 230547885 MDYYGBFMPMJZGD-UHFFFAOYSA-N 341.600 0.238 50 50 ECGA COc1ccc(OC)c(/C=N/NC(=O)c2cc[n+](CCO)cc2)c1 436324 RFBRIDHEYZECMQ-UHFFFAOYSA-O 330.364 0.748 50 50 ECGA N#CC1=C(N)Oc2c(nc(O)[nH]c2=O)[C@H]1c1ccccc1[N+](=O)[O-] 2472087 WIMJNSHRVGIQHU-VIFPVBQESA-N 327.256 0.602 50 50 ECGA C[C@@H](NC(=O)COc1cccc(B(O)O)c1C=O)c1ccc(F)cc1 2325825869 FUANQMZYRWWOJT-LLVKDONJSA-N 345.135 0.574 50 50 ECGA O=C(NNS(=O)(=O)c1ccccc1)[C@@H]1CC(c2cccnc2)=NO1 1399009 VFYGUALKJCHLQJ-AWEZNQCLSA-N 346.368 0.584 50 50 ECGA [N-]=[N+]=NCCOCCOCCOCCNC(=O)CBr 83253992 BIPRHBHFKQEZTR-UHFFFAOYSA-N 339.190 0.858 50 50 ECGA Cc1ccc(S(=O)(=O)NNC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)cc1 1389933 MIYKMNXXUFYOBL-STQMWFEESA-N 338.385 0.972 50 50 ECGA CNC(=S)NNC(=O)c1cnn2c1N[C@@H](C)C[C@H]2C(F)(F)F 2778430 GTRTXACPQUOIBX-FSPLSTOPSA-N 336.343 0.929 50 50 ECGA COC[C@@]1(C(=O)NN(C)C(N)=O)CCN(C(=O)OC(C)(C)C)C1 253419333 MGYBIAFCQKPVLI-CQSZACIVSA-N 330.385 0.302 50 50 ECGA CC(C)CN(Cc1cnn(C)c1)C(=O)c1ccc(B(O)O)c(C=O)c1 2325873662 OZRXQFPDGGMDED-UHFFFAOYSA-N 343.192 0.211 50 50 ECGA CCCCCC[C@@]1(C)[C@H]2SCC(=O)N2CCN1CC(=O)NN 35898224 XFEUKKDGXBLAFI-CABCVRRESA-N 328.482 0.923 50 50 ECGA O=C1N[C@H](C(=O)NNC(=O)c2ccc(COc3ccccc3)o2)CO1 225797796 KUFOBDZLHZPAKS-LBPRGKRZSA-N 345.311 0.728 50 50 ECGA COC(=O)Cc1[nH]nc2c1[C@]1(CN3CCC1CC3)C(C#N)=C(N)O2 39325742 IFKDIIQZRLIOMI-INIZCTEOSA-N 329.360 0.175 50 50 ECGA CC(=O)OC[C@@H]1O[C@H](Cl)[C@H](N=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 257356781 KFPZZYYFCIVJOD-KNZXXDILSA-N 337.712 0.512 50 50 ECGA COC(=O)c1ccc(COc2cccc(B(O)O)c2C=O)c(F)c1 2325826309 XSWRBQAVDLKTGR-UHFFFAOYSA-N 332.092 0.684 50 50 ECGA CC(=O)OC[C@@H]1O[C@H](Cl)[C@H](N=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 257356784 KFPZZYYFCIVJOD-OSUNSFLBSA-N 337.712 0.512 50 50 ECGA COCCCNC(=O)CC(=O)N/N=C/c1cccc(OC)c1OC 2914576 QOZFXHLEPGTODV-WOJGMQOQSA-N 337.376 0.697 50 50 ECGA NC(=O)c1ccc(C(=O)NCC[C@H]2CCCN2C(=O)CCl)o1 1875384897 YFPZGCNEPBBVDF-SECBINFHSA-N 327.768 0.728 50 50 ECGA CN1C(=O)/C(=N/NC(=O)C(=O)Nc2ccc(O)cc2)c2ccccc21 17729200 QXXRYGMOWORUBO-XMHGGMMESA-N 338.323 0.828 50 50 ECGA N#CC1=CCN(S(=O)(=O)CCCS(=O)(=O)C(F)(F)F)CC1 1475130522 XQHSVESIGGSFFK-UHFFFAOYSA-N 346.352 0.797 50 50 ECGA COCCCNC(=S)NNC(=O)Cc1ccc([N+](=O)[O-])cc1 2855743 GJFABWJQVGRDBK-UHFFFAOYSA-N 326.378 0.669 50 50 ECGA COCCNC(=S)NNC(=O)[C@@H](C)Oc1ccc(F)cc1F 2855497 WMWHXFXXFBZYPP-MRVPVSSYSA-N 333.360 0.874 50 50 ECGA COc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CCl)cc1 85389145 HRJBTHQTFCXBHB-LBPRGKRZSA-N 339.779 0.590 50 50 ECGA Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1cccc(F)c1)C(C#N)=C(N)O2 281055 NYPLNLPOGVPRIC-NSHDSACASA-N 328.303 0.441 50 50 ECGA biogenic,in-vitro CC(C)[C@@H](NC(=O)[C@@H](C)Cl)C(=O)N(C)Cc1nnc2n1CCC2 1875377961 SCZZVTJUPDKIQI-ZWNOBZJWSA-N 341.843 0.951 50 50 ECGA O=C(c1cccc(B(O)O)c1)N1CCC[C@H]2c3[nH]cnc3CC[C@@H]21 1775987369 LWCOCIIELZLEPU-HIFRSBDPSA-N 325.177 0.424 50 50 ECGA O=C(CC(=O)N/N=C/c1ccc2c(c1)OCO2)NCc1cccnc1 5338160 VKGHZNPLKXSSOK-KEBDBYFISA-N 340.339 0.967 50 50 ECGA O=C1O[C@H]2[C@H]3C[C@@H]([C@@H](C(=O)N4CCOCC4)[C@@H]13)[C@H]2Br 229870832 ZWWUOBHNIOLLFF-IMHINIOTSA-N 330.178 0.416 50 50 ECGA Cc1nn(C)c(NNC(=O)[C@@H]2CCCN(C(=O)C3CC3)C2)c1C#N 1875349685 ITJZPCZTNHEYNV-GFCCVEGCSA-N 330.392 0.692 50 50 ECGA O=Cc1c(OCc2nnnn2C2CCCCC2)cccc1B(O)O 2325825783 BHDCNGBTVIUJEL-UHFFFAOYSA-N 330.153 0.250 50 50 ECGA Cc1cc(C)c(S(=O)(=O)N/N=C/c2cccc(B(O)O)c2)c(C)c1 169794537 CNCIYFHRILXDLV-VCHYOVAHSA-N 346.217 0.604 50 50 ECGA in-vitro COc1ccccc1C(=O)NNC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2 100398474 RCDZRPXHPIOSHQ-ZNIXKSQXSA-N 330.340 0.979 50 50 ECGA COc1cc([C@@H]2CC(=O)NC(SCC(N)=O)=C2C#N)ccc1O 2296081 MRSBHTGBDSUCNA-VIFPVBQESA-N 333.369 0.958 50 50 ECGA Cc1c(C(=O)N/N=C/c2ccccc2O)nnn1-c1nonc1N 2928045 WULRYOOPUCLTAW-GIDUJCDVSA-N 328.292 0.010 50 50 ECGA Cc1cc(OC(F)F)c(C(=O)NNC(=O)C(=O)NC2CC2)s1 170626753 PVQLBICRDKDKGL-UHFFFAOYSA-N 333.316 0.698 50 50 ECGA CC1=NNC(=O)[C@@H]1CCC(=O)N/N=C/c1ccccc1OCC(=O)O 100151729 STGRMTWYOJWDSP-VQGSWFTOSA-N 346.343 0.502 50 50 ECGA N#CC1=C(N)Oc2c(nc(O)[nH]c2=O)[C@@H]1c1cccc([N+](=O)[O-])c1 2461766 MBXYIKSSCXKSJN-SECBINFHSA-N 327.256 0.602 50 50 ECGA OB(O)c1cc(I)ccc1OC(F)(F)F 169934610 HFPPAYYLWWNTBZ-UHFFFAOYSA-N 331.824 0.870 50 50 ECGA Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(F)cc1)C(C#N)=C(N)O2 51112 ACBYBPHAAZITMX-NSHDSACASA-N 328.303 0.441 50 50 ECGA Cc1ccc(N2C(=O)C[C@@H](N3CCC[C@@H](C(=O)NN)C3)C2=O)cc1 2264155 SZLQFBWNLKXTJT-TZMCWYRMSA-N 330.388 0.329 50 50 ECGA O=C(CCl)N[C@H]1CCCN(c2cc(N3CCOCC3)ncn2)C1 1319785985 RAJRQOBTUHMHJM-LBPRGKRZSA-N 339.827 0.637 50 50 ECGA CN(c1ccccc1[N+](=O)[O-])S(=O)(=O)c1cccc(B(O)O)c1 169744109 DXKDWPNDSRHLBL-UHFFFAOYSA-N 336.134 0.100 50 50 ECGA COC(=O)C1(C2(O)CCN(C(=O)[C@@H](F)Cl)CC2)CCOCC1 2325898556 LBNUZKLVGAZFDM-SNVBAGLBSA-N 337.775 0.844 50 50 ECGA CCN(CC)S(=O)(=O)c1cc(B(O)O)cc(C(F)(F)F)c1 170002368 VNADABDXBYIJNZ-UHFFFAOYSA-N 325.117 0.416 50 50 ECGA O=C(CS(=O)(=O)Cn1cc(Cl)cn1)N/N=C/c1ccco1 2808783 AVGOJAQWPJJOMA-WLRTZDKTSA-N 330.753 0.652 50 50 ECGA Cc1nn(C)c(NNC(=O)[C@@H]2COCCN2C2CCCC2)c1C#N 1875345702 GRSHMQJGFLJOGH-AWEZNQCLSA-N 332.408 0.687 50 50 ECGA O=C(CNc1ccccc1)NNC1=NS(=O)(=O)c2ccccc21 1190166 IGZVBBAOSLUNQU-UHFFFAOYSA-N 330.369 0.868 50 50 ECGA CCn1c(SCC(=O)NN)nnc1-c1cc(C(F)(F)F)n(C)n1 2568962 MNUJLZUQCARYLB-UHFFFAOYSA-N 349.342 0.799 50 50 ECGA CCNC(=S)NNC(=O)[C@H](C)Cn1cc(Br)cn1 2792163 MTKRMFWQOGXYKU-SSDOTTSWSA-N 334.243 0.797 50 50 ECGA C[C@@H](Cl)C(=O)N1CCN(Cc2nnnn2-c2ccccc2)CC1 1875364176 ICIFBQAJZUEUNX-GFCCVEGCSA-N 334.811 0.934 50 50 ECGA O=C1N[C@@H](C(=O)NNC(=O)c2ccc(COc3ccccc3)o2)CO1 225797811 KUFOBDZLHZPAKS-GFCCVEGCSA-N 345.311 0.728 50 50 ECGA C[C@H](c1cccc(B(O)O)c1)N1CCN(C(=O)OC(C)(C)C)CC1 230551689 DQPSSKIHVQBJNF-CYBMUJFWSA-N 334.225 0.980 50 50 ECGA CCn1cc(C(=O)NN)c(=O)c2cc(F)c(N3CCOCC3)cc21 444456 DIPSEAFNDRHTHL-UHFFFAOYSA-N 334.351 0.601 50 50 ECGA N#CC1=C(N)Oc2c(oc(CO)cc2=O)[C@]12C(=O)Nc1ccccc12 112786 QIDLYGWVVFGDRV-QGZVFWFLSA-N 337.291 0.457 50 50 ECGA OCCOCCOCCOCCOCCOCCBr 79016478 RBUBPNRAVNYTDU-UHFFFAOYSA-N 345.230 0.457 50 50 ECGA in-vitro COc1cc(/C=N\NC(=O)CN2CCN(C)CC2)cc2c1OCO2 32690999 DKKJHGIEBJWVLI-MFOYZWKCSA-N 334.376 0.121 50 50 ECGA COCCOCCOCCOCCC[Si](OC)(OC)OC 196247987 KRIUTXYABPSKPN-UHFFFAOYSA-N 326.462 0.951 50 50 ECGA CC(=O)O[C@@H]1[C@@H](Br)OC[C@@H](OC(C)=O)[C@H]1OC(C)=O 2522533 AVNRQUICFRHQDY-ZNSHCXBVSA-N 339.138 0.533 50 50 ECGA C[C@H](c1ccc(B(O)O)cc1)N1CCN(C(=O)OC(C)(C)C)CC1 230542984 VTKYUZIJVYGJJQ-CYBMUJFWSA-N 334.225 0.980 50 50 ECGA NC(=O)[C@H]1[C@H](C(=O)O)[C@H]2O[C@H]1[C@H](Br)[C@H]2Br 257358794 WLXRZICBOFDLPJ-NCGNNJKGSA-N 342.971 0.097 50 50 ECGA COc1cc([C@H]2CC(=O)NC(SCC(N)=O)=C2C#N)ccc1O 2296080 MRSBHTGBDSUCNA-SECBINFHSA-N 333.369 0.958 50 50 ECGA C[C@@H](Cl)C(=O)NC1CCN(S(=O)(=O)c2cnn(C)c2)CC1 1875363472 CQJCXTQLTHXCBP-SECBINFHSA-N 334.829 0.317 50 50 ECGA O=C(O)CNC(=O)CNC(=O)[C@@H](Br)Cc1ccccc1 2164054 KGZGCOYYSCUGIW-JTQLQIEISA-N 343.177 0.310 50 50 ECGA Cc1c(CBr)n2c(C[N+](C)(C)C)c(C)c(=O)n2c1=O 2384688 FGIBLIQLKYAGPD-UHFFFAOYSA-N 329.218 0.915 50 50 ECGA in-vitro CCS(=O)(=O)N1CCC[C@@H](C(=O)N/N=C/c2cccn2C)C1 13320799 HGFSTTKNVSTQCX-JXCQQFQQSA-N 326.422 0.537 50 50 ECGA N#C/C(=C\c1ccc2c(c1)OCO2)C(=O)N[C@@H]1CCS(=O)(=O)C1 1449203 JLVVLVQAENCYBT-JXDHDYMSSA-N 334.353 0.626 50 50 ECGA O=C(O)CCOCCOCCOCCOCCBr 83254077 VFXKQEAMKNNRMI-UHFFFAOYSA-N 329.187 0.922 50 50 ECGA in-vitro CN(C)C(=O)[C@H](Br)[C@H](Br)C(=O)N(C)C 6451562 JYQAWLBUGSWJPB-OLQVQODUSA-N 330.020 0.690 50 50 ECGA O=C(O)Cc1ccc(S(=O)(=O)NNC(=O)c2ccccc2)cc1 739886674 UOHOGKXMKVTJMD-UHFFFAOYSA-N 334.353 0.937 50 50 ECGA NNC(=O)CCC(=O)Nc1ccc(I)cc1 58851852 ZXCPJTOAPZUSOL-UHFFFAOYSA-N 333.129 1.000 50 50 ECGA CCN(CC)C(=O)C(=O)NNC(=O)COc1ccc(Cl)cc1 2865052 STXJCSYNRGRFEK-UHFFFAOYSA-N 327.768 0.735 50 50 ECGA O=C(N/N=C1\CCCc2nonc21)C1=NNC(=O)[C@@H]2C=CC=C[C@H]12 23114841 VVNJYLAMTCRDOS-PLEBDPKOSA-N 326.316 0.070 50 50 ECGA CCOCCCNC(=S)NNC(=O)c1c(Cl)c(C)nn1C 2760406 RPZDSTREHJHICK-UHFFFAOYSA-N 333.845 0.917 50 50 ECGA O=C(c1cccc(B(O)O)c1)N1CCC[C@@H](NCC(F)(F)F)C1 1775994166 WUBSGPQQSKNGJJ-GFCCVEGCSA-N 330.115 0.123 50 50 ECGA C[C@H](Nc1n[nH]c(=O)[nH]c1=O)C(=O)N/N=C/c1ccccc1Cl 56169 HELHNNBXNHERRD-CKLBDGOISA-N 336.739 0.062 50 50 ECGA Cc1c(C(=O)N/N=C/c2cccc(O)c2)nnn1-c1nonc1N 2934900 BISAVDHPHBESCY-GIDUJCDVSA-N 328.292 0.010 50 50 ECGA O=Cc1cc(C(=O)N2C[C@@H]3C4CCC(CC4)[C@H]3C2)ccc1B(O)O 2325873648 OHKQCPNRFLXZKU-DCNYZXSGSA-N 327.189 0.687 50 50 ECGA Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1cccc(O)c1)C(C#N)=C(N)O2 281051 PNDDGFAOCXSREI-NSHDSACASA-N 326.312 0.008 50 50 ECGA CCCCCC[C@]1(C)[C@H]2SCC(=O)N2CCN1CC(=O)NN 35898223 XFEUKKDGXBLAFI-HUUCEWRRSA-N 328.482 0.923 50 50 ECGA COc1ccc(/C=N/NC(=O)[C@H]2CCCN(S(C)(=O)=O)C2)cc1 17071113 YGWSAHOMQLGEFV-RKPNYOAGSA-N 339.417 0.817 50 50 ECGA CCOc1cc(/C=N/NC(=O)C(=O)NCc2ccccn2)ccc1O 13281339 SSGOLHBYBJLYIV-KEBDBYFISA-N 342.355 0.952 50 50 ECGA COc1cc(C(=O)NNC(=O)c2c(C)ncn2C)cc(OC)c1OC 225579756 WNPHBZLVMBQVCO-UHFFFAOYSA-N 348.359 0.829 50 50 ECGA CC(C)[C@H](NC(=O)[C@@H](C)Cl)C(=O)N(C)Cc1nnc2n1CCC2 1875377960 SCZZVTJUPDKIQI-MFKMUULPSA-N 341.843 0.951 50 50 ECGA C=C(C)Cn1c(SC[C@H](O)CCl)nc2c1c(=O)[nH]c(=O)n2C 266820 GIMXQILHESXGJU-MRVPVSSYSA-N 344.824 0.691 50 50 ECGA O=C(CCl)N1CCc2cc(S(=O)(=O)N3CCOCC3)ccc21 1875364862 WNHPQNZYTGGMLH-UHFFFAOYSA-N 344.820 0.835 50 50 ECGA O=C(N/N=C/c1ccncc1)[C@H]1C[C@H]1C(=O)N/N=C/c1ccncc1 13545896 ZBQJGBHTWRPNTF-WTJUHYRISA-N 336.355 0.713 50 50 ECGA COc1ccc(NC(=O)c2ccc(F)c(B(O)O)c2)c([N+](=O)[O-])c1 169744219 UYPWILGMNQBVOV-UHFFFAOYSA-N 334.068 0.675 50 50 ECGA C[C@H](NC(=O)c1ccc(B(O)O)c(C=O)c1)c1ncccc1Cl 2325873676 PPENVJRYEYFAFF-VIFPVBQESA-N 332.552 0.718 50 50 ECGA CCOC(=O)CCNC(=O)NNC(=O)COc1ccc(F)cc1 2571044 CEUIESXZIWAYMY-UHFFFAOYSA-N 327.312 0.488 50 50 ECGA C[C@H](NC(=O)COc1cccc(B(O)O)c1C=O)c1ccc(F)cc1 2325825870 FUANQMZYRWWOJT-NSHDSACASA-N 345.135 0.574 50 50 ECGA O=C(CN1CCOCC1)N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2 19286937 HXEDJGVPROKRKA-VIZOYTHASA-N 336.304 0.106 50 50 ECGA Cc1ccc(N2C(=O)C[C@H](N3CCC[C@@H](C(=O)NN)C3)C2=O)cc1 13751465 SZLQFBWNLKXTJT-OCCSQVGLSA-N 330.388 0.329 50 50 ECGA CCS(=O)(=O)N1CCC[C@H](C(=O)N/N=C/c2cccn2C)C1 13320801 HGFSTTKNVSTQCX-XBUHWIKASA-N 326.422 0.537 50 50 ECGA O=Cc1cc(C(=O)N[C@H]2CCC=C2Br)ccc1B(O)O 2325873272 ARZJUKYLIKGOQG-LBPRGKRZSA-N 337.966 0.350 50 50 ECGA CCCn1c(SC[C@@H](O)CCl)nc2c1c(=O)[nH]c(=O)n2C 310608 QLYMTIHWIVAWCH-ZETCQYMHSA-N 332.813 0.525 50 50 ECGA O=C1NC[C@H]2CN(S(=O)(=O)c3cccc(CCl)c3)CCN12 314522258 KIMAUVTVHRNAAE-NSHDSACASA-N 329.809 0.824 50 50 ECGA CCOC(C)(OCC)C(=O)NNC(=O)c1cccc([N+](=O)[O-])c1O 170610614 GTPMGZJLKAPFBY-UHFFFAOYSA-N 341.320 0.851 50 50 ECGA O=C(c1cccc(B(O)O)c1)N1CCC[C@H]2c3[nH]cnc3CC[C@H]21 1775987370 LWCOCIIELZLEPU-UKRRQHHQSA-N 325.177 0.424 50 50 ECGA CC(C)(C)OC(=O)N1CC(N2C[C@H](NC(=O)CCl)CC2=O)C1 1336888656 LRZLHZNYEFMCMN-SECBINFHSA-N 331.800 0.562 50 50 ECGA CS(=O)(=O)Nc1ccc(O)c(C(=O)NNC(=O)C2CCC2)c1 264704061 ANLVIJNBHOJHHR-UHFFFAOYSA-N 327.362 0.325 50 50 ECGA CC1(C)[C@@H](O)[C@@H]2CCN(C(=O)NNC(=O)c3cn4c(n3)CCCC4)[C@@H]21 1875315823 JERHRCXHSMQILL-SWHYSGLUSA-N 347.419 0.665 50 50 ECGA O=C(NCc1ccco1)C(=O)NNC(=O)c1ccc2nc[nH]c2c1 2325717377 RUHKTPWHNBZBKW-UHFFFAOYSA-N 327.300 0.233 50 50 ECGA COc1ccc(NC(=O)c2cc(F)cc(B(O)O)c2)c([N+](=O)[O-])c1 169744200 VSRPYNPTRVZNRG-UHFFFAOYSA-N 334.068 0.675 50 50 ECGA CC(C)(C)C(=O)NNC(=O)c1c[nH]nc1I 953099728 CXSBWWSUHFTXOO-UHFFFAOYSA-N 336.133 0.821 50 50 ECGA COc1cc(/C=N/NC(=O)CCN2CCN(C)CC2)cc(OC)c1 19367193 LQNMKBIZGGKQIT-QGOAFFKASA-N 334.420 0.791 50 50 ECGA C=C(C)Cn1c(SC[C@@H](O)CCl)nc2c1c(=O)[nH]c(=O)n2C 266826 GIMXQILHESXGJU-QMMMGPOBSA-N 344.824 0.691 50 50 ECGA COCCCNC(=O)[C@@H]1[C@H]2C[C@H]3[C@H](OC(=O)[C@@H]13)[C@@H]2Br 239275037 BCQBHDWTNJPQCX-SYWHDRQISA-N 332.194 0.710 50 50 ECGA CC(C)CCCN1CCC(NC(=O)c2cccc(B(O)O)c2)CC1 1875367606 VATNJPVGYAVTPQ-UHFFFAOYSA-N 332.253 0.997 50 50 ECGA O=C(CCl)NCc1cccc(C(=O)N[C@@H]2CCC(=O)NC2=O)c1 1875384552 SMXBNWARBLTVRF-LLVKDONJSA-N 337.763 0.077 50 50 ECGA Cc1nn(C)c(NNC(=O)[C@@H]2CC(=O)N(Cc3ccco3)C2)c1C#N 1875349585 CUKZDCNFOSDWLA-LLVKDONJSA-N 342.359 0.685 50 50 ECGA C[C@H](Cl)C(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)nc1 1875363789 AFOYBEHRMVEMNU-JTQLQIEISA-N 346.840 0.729 50 50 ECGA O=C(NNc1cc(Cl)ccc1Cl)C(=O)O[C@H]1C(=O)OC[C@@H]1O 71769590 VXVTZDPIBXIBKX-DTWKUNHWSA-N 349.126 0.266 50 50 ECGA COC(=O)[C@@H]1[C@@H](CBr)[N@@]1N1C(=O)c2ccccc2C1=O 1857795309 SILWPUNSWZQLOD-HFBDOXOYSA-N 339.145 0.818 50 50 ECGA NNC(=O)c1ccc(Cn2cc(Br)c([N+](=O)[O-])n2)o1 1012103 UWUKFRMSCYSMJM-UHFFFAOYSA-N 330.098 0.799 50 50 ECGA CS(=O)(=O)SCCNS(=O)(=O)CC1(C#N)CCCC1 1775993682 VLSUWQXGFIUNMW-UHFFFAOYSA-N 326.465 0.683 50 50 ECGA Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(F)cc1F)C(C#N)=C(N)O2 207671 HDYVIMLBOPZBGH-LLVKDONJSA-N 346.293 0.580 50 50 ECGA O=C1O[C@H]2[C@H]3C[C@@H]([C@@H](C(=O)N4CCOCC4)[C@H]13)[C@H]2Br 245242310 ZWWUOBHNIOLLFF-LVGGVBNSSA-N 330.178 0.416 50 50 ECGA COCCO[Si](OCCOC)(OCCOC)OCCOC 169811097 JSECNWXDEZOMPD-UHFFFAOYSA-N 328.434 0.074 50 50 ECGA C[C@@H](c1cccc(B(O)O)c1)N1CCN(C(=O)OC(C)(C)C)CC1 230551722 DQPSSKIHVQBJNF-ZDUSSCGKSA-N 334.225 0.980 50 50 ECGA COC(=O)CC1=C[C@@](C)(CC(=O)OC)C(C#N)(C#N)C(N)=C1C#N 19300128 FJAWBSHXZIPTTJ-HNNXBMFYSA-N 328.328 0.829 50 50 ECGA Cc1cncc(-c2nc(COc3cccc(B(O)O)c3C=O)no2)c1 2325825891 GSTVMTXPOIAXBU-UHFFFAOYSA-N 339.116 0.511 50 50 ECGA Cc1ccc(N2C(=O)C[C@@H](N3CCC[C@H](C(=O)NN)C3)C2=O)cc1 4681673 SZLQFBWNLKXTJT-GXTWGEPZSA-N 330.388 0.329 50 50 ECGA NNC(=O)[C@H](NC(=O)c1ccccc1)c1n[nH]c(=O)c2ccccc12 346515 AKHVWGUJLDFUCM-CQSZACIVSA-N 337.339 0.384 50 50 ECGA COc1cc(/C=N/NC(=O)CNC(=O)c2ccncc2)ccc1O 2896629 JQQAJGLSLYGFER-DJKKODMXSA-N 328.328 0.676 50 50 ECGA CC(C)(O)C(=O)NNC(=O)c1ccc2nc(C(C)(C)CO)[nH]c2c1 952876575 BUHTWMXWFFEYAD-UHFFFAOYSA-N 334.376 0.365 50 50 ECGA CC(=O)O[C@@H]1[C@H](Br)OC[C@@H](OC(C)=O)[C@H]1OC(C)=O 12953842 AVNRQUICFRHQDY-CHWFTXMASA-N 339.138 0.533 50 50 ECGA COc1ccc(/C(C)=N/NC(=O)Cc2c(C)[nH]c(=O)[nH]c2=O)cc1 5010373 SIKUIOIITXMCSJ-DJKKODMXSA-N 330.344 0.463 50 50 ECGA Cn1cc(C(=O)NNC(=O)N2C[C@@H]3C[C@H]2CN3c2ccccc2)nn1 876500819 VNPQHQIOHBCIBM-STQMWFEESA-N 341.375 0.133 50 50 ECGA COc1ccc([C@@H]2C(C#N)=C(N)Oc3nc(O)[nH]c(=O)c32)c(OC)c1 192578 ZURZNDNDFXLTKY-LLVKDONJSA-N 342.311 0.711 50 50 ECGA C[C@@H](Cl)C(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)nc1 1875363790 AFOYBEHRMVEMNU-SNVBAGLBSA-N 346.840 0.729 50 50 ECGA CC(=O)OCC1=C(COC(C)=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C(=O)OC(=O)[C@@H]43)[C@@H]12 254705922 JGSFOWGOKVEOQX-GUATVOGLSA-N 346.335 0.787 50 50 ECGA O=C(CSc1nnc(O)[nH]c1=O)N/N=C/C=C\c1ccccc1 15986442 OWJDEXJMHRUAKK-ORWRBEDVSA-N 331.357 0.778 50 50 ECGA C[C@H](Cl)C(=O)NC[C@H](NS(=O)(=O)N(C)C)C1CCCC1 1875376269 QNHXJPLFWXACBU-ONGXEEELSA-N 325.862 0.685 50 50 ECGA N#Cc1cccc(C(=O)NNS(=O)(=O)c2ccc(C(=O)O)cc2)c1 728853402 JHXSYCDMFXPSHD-UHFFFAOYSA-N 345.336 0.880 50 50 ECGA CCOC(=O)[C@]1(C(F)(F)F)NN(c2ccccn2)C(N)=C1C#N 4622859 FANPELWQOIYPEW-GFCCVEGCSA-N 327.266 0.964 50 50 ECGA O=C(N/N=C1\CCCc2nonc21)C1=NNC(=O)[C@H]2C=CC=C[C@@H]12 23114838 VVNJYLAMTCRDOS-USYOQMOTSA-N 326.316 0.070 50 50 ECGA Cn1cnc2c1CC[C@H]1[C@H]2CCCN1C(=O)c1cccc(B(O)O)c1 1775998326 ACIDOSSPJWFTTG-CABCVRRESA-N 339.204 0.435 50 50 ECGA C[C@@H](NC(=O)c1ccc(B(O)O)c(C=O)c1)c1ncccc1Cl 2325873675 PPENVJRYEYFAFF-SECBINFHSA-N 332.552 0.718 50 50 ECGA O=C(COc1ccccc1F)NNC(=S)NC[C@H]1CCCO1 6884651 OISJTHQXTNBGMV-SNVBAGLBSA-N 327.381 0.879 50 50 ECGA CN(C)C(=O)[C@@H](Br)[C@H](Br)C(=O)N(C)C 2518874 JYQAWLBUGSWJPB-WDSKDSINSA-N 330.020 0.690 50 50 ECGA CCOC(=O)[C@@]1(C(F)(F)F)NN(c2ccccn2)C(N)=C1C#N 4622857 FANPELWQOIYPEW-LBPRGKRZSA-N 327.266 0.964 50 50 ECGA NNC(=O)CCCCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 252482599 DJZTYTALZKJQOU-UHFFFAOYSA-N 330.366 0.423 50 50 ECGA COCCCNC(=O)[C@H]1[C@H]2C(=O)O[C@@H]3[C@@H](Br)[C@@H]1C[C@@H]32 239275035 BCQBHDWTNJPQCX-FJCSBZGASA-N 332.194 0.710 50 50 ECGA C[C@@H](Cl)C(=O)N1CCC(C(=O)NCCCN2CCOCC2)CC1 1875363914 DLSLMGMPJFPJIK-CYBMUJFWSA-N 345.871 0.691 50 50 ECGA O=C(NNC(=O)N1C[C@@H]2C[C@H]1CN2c1ccccc1)c1ccon1 2325768715 AWHGWZHPRUUGNM-STQMWFEESA-N 327.344 0.992 50 50 ECGA CNC(=S)NNC(=O)c1cnn2c1N[C@H](C)C[C@H]2C(F)(F)F 2778431 GTRTXACPQUOIBX-VDTYLAMSSA-N 336.343 0.929 50 50 ECGA O=C(O)CCOCCOCCOCCNC(=O)CBr 258834112 NZRUJYJTSFKZEG-UHFFFAOYSA-N 342.186 0.022 50 50 ECGA N#CC1=C(N)Oc2c(nc(O)[nH]c2=O)[C@H]1c1cccc([N+](=O)[O-])c1 2461768 MBXYIKSSCXKSJN-VIFPVBQESA-N 327.256 0.602 50 50 ECGA CN(C)c1ccc(/C=C(\C#N)C(=O)N[C@H]2CCS(=O)(=O)C2)cc1 2667313 XRBAAHAJVYOIRQ-SSUFTNFISA-N 333.413 0.963 50 50 ECGA O=C1O[C@H]2[C@H]3C[C@H]([C@H]2Br)[C@H](C(=O)N2CCOCC2)[C@H]13 245242312 ZWWUOBHNIOLLFF-UDLFHZNPSA-N 330.178 0.416 50 50 ECGA Nc1nonc1C(=O)N/N=C/c1cc(Br)ccc1O 206365 MOZUMHBKAZLBHQ-YIXHJXPBSA-N 326.110 0.884 50 50 ECGA N#CC1=C(N)Oc2c(nc(O)[nH]c2=O)[C@@H]1c1ccc([N+](=O)[O-])cc1 2472093 KXFJTAJMZJJWDI-SECBINFHSA-N 327.256 0.602 50 50 ECGA CN1CCN(CCC(=O)NNC(=S)NC2CCCCC2)CC1 22023373 XLUJPFKVTQKYJO-UHFFFAOYSA-N 327.498 0.452 50 50 ECGA COc1cccc(/C=N/NC(=O)[C@H]2CCCN(S(C)(=O)=O)C2)c1 17071115 KJMYUXHDBLJVSB-RKPNYOAGSA-N 339.417 0.817 50 50 ECGA COc1ccc(C(=O)NNC(=O)CCN2CCOCC2)cc1OC 19730665 CMNTZLRKSRJDRZ-UHFFFAOYSA-N 337.376 0.187 50 50 ECGA CC(=O)O[C@H]1[C@H](OC(C)=O)CO[C@H](Br)[C@@H]1OC(C)=O 40434439 AVNRQUICFRHQDY-YTWAJWBKSA-N 339.138 0.533 50 50 ECGA in-vitro O=C(NNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccncc1 2973801 OLXNHFFNQLQODR-UHFFFAOYSA-N 331.244 0.973 50 50 ECGA CC(=O)OCC1=C(COC(C)=O)[C@H]2[C@@H]1[C@H]1C=C[C@H]2[C@H]2C(=O)OC(=O)[C@@H]12 254705926 JGSFOWGOKVEOQX-JFZYPHEXSA-N 346.335 0.787 50 50 ECGA C[C@@H](Cl)C(=O)NC[C@H](NS(=O)(=O)N(C)C)C1CCCC1 1875376267 QNHXJPLFWXACBU-KOLCDFICSA-N 325.862 0.685 50 50 ECGA Cc1snc(SCC(=O)NNC(=N)Cn2cncn2)c1C#N 3125368 UNNLZFKDFWYAED-UHFFFAOYSA-N 336.406 0.305 50 50 ECGA CC(C)CNC(=O)C(=O)NNC(=O)COc1ccc(Cl)cc1 2865051 UETAOQFDPHDVPY-UHFFFAOYSA-N 327.768 0.638 50 50 ECGA CCOC(=O)C(=O)N/N=C1\C(=O)Nc2ccc(Br)cc21 2893303 OUNWWOCAKILUEG-UHFFFAOYSA-N 340.133 0.785 50 50 ECGA COc1ccc(OC)c(NC(=O)C(=O)NN=C2CCN(C)CC2)c1 55433527 MQNFYBVHGYBQTF-UHFFFAOYSA-N 334.376 0.840 50 50 ECGA Cc1nn(C)c(NNC(=O)[C@H]2CCCN(C(=O)C3CC3)C2)c1C#N 1875349686 ITJZPCZTNHEYNV-LBPRGKRZSA-N 330.392 0.692 50 50 ECGA CC(C)(C)OC(=O)N1CCC(Oc2cc(B(O)O)c(F)cn2)CC1 228984002 ULWFNRAJTPNHRX-UHFFFAOYSA-N 340.160 0.679 50 50 ECGA COc1ccc(CN(C)S(=O)(=O)c2ccc(B(O)O)cc2)cc1 169745501 ZBCCMISCUYAJDA-UHFFFAOYSA-N 335.190 0.196 50 50 ECGA CNC(=S)NNC(=O)c1cnn2c1N[C@H](C)C[C@@H]2C(F)(F)F 2778433 GTRTXACPQUOIBX-IYSWYEEDSA-N 336.343 0.929 50 50 ECGA O=C(NNC(=O)C(F)(F)C1(O)CCCC1)c1n[nH]c2c1CCCC2 952874689 WFLSQJUMFJHBBO-UHFFFAOYSA-N 342.346 0.990 50 50 ECGA CC(=O)/N=C1\OC(C)=C(C)[C@@]12C(N1CCOCC1)=NC(N)=C2C#N 230517604 FKHMXKUHFAVTJN-URTGMZOISA-N 329.360 0.680 50 50 ECGA CCN(CC)S(=O)(=O)c1cc(B(O)O)ccc1OC(F)(F)F 230542060 QAJUTEIBOWDGOF-UHFFFAOYSA-N 341.116 0.296 50 50 ECGA CC1=NNC(=O)[C@H]1CCC(=O)N/N=C/c1ccccc1OCC(=O)O 100151733 STGRMTWYOJWDSP-OPFCKLNOSA-N 346.343 0.502 50 50 ECGA OB(O)c1c(Br)ccc(I)c1F 169748162 OZLRLKXUEMIENO-UHFFFAOYSA-N 344.714 0.873 50 50 ECGA COc1ccc(/C=N/NC(=O)C[C@@H]2C(=O)NN=C2C)c(OC)c1OC 100301383 OLFUSGQBWFIBNH-CPWFCVNUSA-N 348.359 0.675 50 50 ECGA CCOc1cc(/C=C(\C#N)C(N)=O)ccc1OCc1c(C)no[n+]1[O-] 269140 LMUBTPGGVVGLOG-WUXMJOGZSA-N 344.327 0.986 50 50 ECGA