smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features O=[N+]([O-])c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccc(F)cc1)N2 101114366 HLIJPHZYWLPZON-RVKKMQEKSA-N 310.328 4.560 10 50 DJCA Cc1ccc(C)c(Nc2nc(-c3sc(N)nc3C)cs2)c1 1123018 UPLWGTOIWAJRQU-UHFFFAOYSA-N 316.455 4.518 10 50 DJCA O=[N+]([O-])c1ccc([C@@H]2Nc3c(F)cccc3[C@@H]3C=CC[C@H]32)cc1 229885176 QCGXPWPZURKTAY-CPUCHLNUSA-N 310.328 4.560 10 50 DJCA Cc1oc(C(=O)O)cc1COc1ccc(-c2ccccc2)cc1 5360995 CHBRWBFWESIPKH-UHFFFAOYSA-N 308.333 4.532 10 50 DJCA O=C(Nc1ccc(Cl)c(Cl)c1)C(=S)Cc1ccccc1 8730079 FTUPCPTWAJCIFE-UHFFFAOYSA-N 324.232 4.545 10 50 DJCA Oc1ccc(NCc2ccc(OCc3ccccc3)cc2)cc1 359761 MYNKLGZVBMXIGU-UHFFFAOYSA-N 305.377 4.583 10 50 DJCA O=[N+]([O-])c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccc(F)cc1)N2 13562231 HLIJPHZYWLPZON-IIDMSEBBSA-N 310.328 4.560 10 50 DJCA CCc1cccc2c1N[C@H](c1ccc([N+](=O)[O-])cc1)[C@H]1CC=C[C@H]21 4181984 SPJOVYLVKFEDSD-IMFGXOCKSA-N 320.392 4.984 10 50 DJCA CSc1ccc(/C=C2\C=C(c3ccc(C)cc3)OC2=O)cc1 22478512 MKHLDQSAJCOVGT-LFIBNONCSA-N 308.402 4.698 10 50 DJCA Cc1cc(C)c([C@@H](C)N[C@H]2CCCc3cc(F)ccc32)c(O)c1 225410285 WMIFUCUQSSETKH-KDOFPFPSSA-N 313.416 4.876 10 50 DJCA Cc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccccc1[N+](=O)[O-])N2 169711519 DDTLBMYOQHHJEK-LPMFXHHGSA-N 306.365 4.730 10 50 DJCA O=C1N=C(c2ccccc2)S/C1=C\c1c(F)cccc1Cl 434800 IKJQJPQMMVSGNP-ZROIWOOFSA-N 317.772 4.540 10 50 DJCA CCOc1ccc(C2Nc3cccc4cccc(c34)N2)cc1OC 232239 NRYLOLDDNJKGCK-UHFFFAOYSA-N 320.392 4.783 10 50 DJCA Oc1c(C2=NCCO2)cc2ccccc2c1/N=N/c1ccccc1 100702470 UWSXTDLBZNVEOV-QURGRASLSA-N 317.348 4.738 10 50 DJCA O=C1/C(=C/c2cccs2)SC(=S)N1CCC1CCCC1 1122176 CHJZHGFKDPSUBY-RAXLEYEMSA-N 323.508 4.530 10 50 DJCA CCn1c(NCc2c(O)ccc3ccccc23)nc2ccccc21 111431 AVJMVSMLWCCZGJ-UHFFFAOYSA-N 317.392 4.527 10 50 DJCA CN(C)c1cccc(NC(=O)c2ccccc2-c2ccccc2)c1 58725 VHRZYBNOQUGDAB-UHFFFAOYSA-N 316.404 4.672 10 50 DJCA c1ccc2c(Nc3ccc4c(c3)OCO4)c3ccccc3nc2c1 3953484 JBNSKTRDGUTCRC-UHFFFAOYSA-N 314.344 4.860 10 50 DJCA CCCCCCN1C(=O)/C(=C\c2ccccc2F)SC1=S 5502057 OTKZDUHVBCPSLJ-SDNWHVSQSA-N 323.458 4.607 10 50 DJCA CCCCN1C(=O)/C(=C/c2ccc(C(C)C)cc2)SC1=S 2707127 CVBSXZAHANPRAU-PTNGSMBKSA-N 319.495 4.811 10 50 DJCA COc1ccc(Cl)c2c1N[C@H](c1ccncc1)[C@H]1CC=C[C@H]21 4758655 HYYVVFYGGYWNIF-GDZNZVCISA-N 312.800 4.570 10 50 DJCA Cc1ccc(C)n1-c1ccc(NC2CCCCC2)c([N+](=O)[O-])c1 5101578 VYDFIIOOMSNSRI-UHFFFAOYSA-N 313.401 4.747 10 50 DJCA O=C1C(=C2CCCCC2)SC(=S)N1c1ccc(Cl)cc1 1183642 BLAFGUBESSUDNE-UHFFFAOYSA-N 323.870 4.923 10 50 DJCA CCCC(=O)N[C@H](c1ccccc1)c1c(O)ccc2ccccc12 298119 QNSRETRZMMMUCH-OAQYLSRUSA-N 319.404 4.551 10 50 DJCA CC(=O)Nc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(F)cc1)N2 2466350 PMLWRTWTCNTXAQ-UWVAXJGDSA-N 322.383 4.611 10 50 DJCA Cc1ccc(/C=C2/SC(=S)N(C3CCCCC3)C2=O)cc1 1103219 ONQANSTVUADLOX-RVDMUPIBSA-N 317.479 4.529 10 50 DJCA COc1cc2c(cc1NCc1ccccn1)oc1ccccc12 4058442 FNVJJASZJKZALN-UHFFFAOYSA-N 304.349 4.602 10 50 DJCA biogenic Cc1ccc2[nH]cc(-c3ccc(Oc4ccc(N)cn4)cc3)c2c1 426529163 AMNUSQLWYJHGSZ-UHFFFAOYSA-N 315.376 4.913 10 50 DJCA O=[N+]([O-])c1ccc([C@@H]2Nc3c(F)cccc3[C@@H]3C=CC[C@@H]32)cc1 8306467 QCGXPWPZURKTAY-KEYYUXOJSA-N 310.328 4.560 10 50 DJCA Cc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc([N+](=O)[O-])cc1)N2 4008027 ZJHLKJLAMBBYBN-MDZRGWNJSA-N 306.365 4.730 10 50 DJCA CCCC[C@@H](CC)CN1C(=O)/C(=C/c2ccco2)SC1=S 2905887 PZDJNFRHKQIPPC-XTCQQWIJSA-N 323.483 4.697 10 50 DJCA Cc1nn(-c2ccccc2)c(C)c1/N=N/c1cccc([N+](=O)[O-])c1 17070443 HVZLABDAEHANHN-VHEBQXMUSA-N 321.340 4.813 10 50 DJCA CCCCCN1C(=O)/C(=C\C=C\c2ccccc2)SC1=S 12572416 NMFGGFCRECCHBM-XVNCSPBISA-N 317.479 4.634 10 50 DJCA Cc1c(Cl)cccc1Nc1nc(-c2ccncc2)cs1 4123327 KKQVUMCYRRZYOE-UHFFFAOYSA-N 301.802 4.911 10 50 DJCA O=[N+]([O-])c1ccc([C@@H]2Nc3c(F)cccc3[C@H]3C=CC[C@H]32)cc1 4110460 QCGXPWPZURKTAY-VBQJREDUSA-N 310.328 4.560 10 50 DJCA Cc1ccc(N2C(=O)/C(=C\[C@@H]3CC=CCC3)SC2=S)cc1 4832295 CEBHZFBJDIQWNS-WDGDVPDHSA-N 315.463 4.600 10 50 DJCA Cc1ccc(/C=C\c2ccc3c(c2)C(=O)c2ccccc2C3=O)cc1 196215741 LWOCTTIAWWZDDI-KHPPLWFESA-N 324.379 4.941 10 50 DJCA Cc1ccc(NC2CCCCC2)c2c1C(=O)c1ccccc1C2=O 4807480 KJUYSAQQJOFJIO-UHFFFAOYSA-N 319.404 4.515 10 50 DJCA Cc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccccc1[N+](=O)[O-])N2 4123644 DDTLBMYOQHHJEK-BIENJYKASA-N 306.365 4.730 10 50 DJCA CN(C)c1ccc(/C=C/c2ccc(Br)cc2)cc1 1560525 OJAOHXMMLZIIOY-ONEGZZNKSA-N 302.215 4.686 10 50 DJCA Cc1ccc([C@@H]2Nc3ccc(C(=O)O)cc3[C@@H]3C=CC[C@@H]32)cc1 4199909 VSRZDWAATYOPFA-GJYPPUQNSA-N 305.377 4.520 10 50 DJCA CCCCCCN1C(=O)/C(=C\c2cccs2)SC1=S 4927008 NMCZFYMPHPPDCQ-ZRDIBKRKSA-N 311.497 4.530 10 50 DJCA CC1(C)C[C@H]2C[C@@](C)(CN2Cc2c(O)ccc3ccccc23)C1 100417827 ZKFWBQZWZFPJSL-HRAATJIYSA-N 309.453 4.946 10 50 DJCA Cc1cc(C2C(=O)c3ccccc3C2=O)c2ccccc2c1C 101010812 JUMVBKITDSHBRI-UHFFFAOYSA-N 300.357 4.619 10 50 DJCA O=[N+]([O-])c1ccc([C@@H]2Nc3c(F)cccc3[C@H]3C=CC[C@@H]32)cc1 4110458 QCGXPWPZURKTAY-ZQIUZPCESA-N 310.328 4.560 10 50 DJCA CC1=NN(c2cccc(Cl)c2)C(=O)/C1=C/c1ccc(C)s1 444627 RCLUXQZYSWEKRM-OQLLNIDSSA-N 316.813 4.516 10 50 DJCA Cc1ccsc1/C=C1\SC(=S)N(C2CCCCC2)C1=O 15015218 PBVMDCFXRDAMBC-LCYFTJDESA-N 323.508 4.590 10 50 DJCA CC(=O)Nc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccccc1F)N2 240379 SIJRGKYNGJHRSQ-SIFCLUCFSA-N 322.383 4.611 10 50 DJCA COc1ccc(CNc2ccc(Oc3ccccc3)cc2)c(O)c1 2544789 JLUDJRSLAFLJRH-UHFFFAOYSA-N 321.376 4.805 10 50 DJCA FC(F)(F)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccncc1)N2 4004287 FSQBWEBXNBGAOY-KEYYUXOJSA-N 316.326 4.927 10 50 DJCA Cc1ccc(N2C(=O)/C(=C/[C@@H]3CC=CCC3)SC2=S)cc1 975434 CEBHZFBJDIQWNS-LKKYZFDUSA-N 315.463 4.600 10 50 DJCA Cc1cc(C)c2c(c1)N[C@H](c1ccc(C(=O)O)cc1)[C@H]1CC=C[C@@H]21 13389519 CCGQZCZMAOQAAK-FUHIMQAGSA-N 319.404 4.828 10 50 DJCA CCCCCCN1C(=O)/C(=C\c2ccc(F)cc2)SC1=S 5502027 CHUJMLPRLXGPQG-SDNWHVSQSA-N 323.458 4.607 10 50 DJCA Cn1c(/N=N/c2c(O)ccc3ccccc23)nc2ccccc21 3876397 XOBYALFPNIJJHJ-QZQOTICOSA-N 302.337 4.848 10 50 DJCA CC(C)c1cc2c(c(O)c1O)[C@@]1(C)CCCC(C)(C)[C@@H]1CC2=O 3992526 GDLRDIDXYBIPFY-YWZLYKJASA-N 316.441 4.892 10 50 DJCA biogenic Cc1cc(C=O)c(C)n1-c1ccc(OCc2ccccc2F)cc1 453663 LNMAXOVEEMELJN-UHFFFAOYSA-N 323.367 4.625 10 50 DJCA CCN(Cc1ccccc1)Cc1cc(Cl)cc(Cl)c1O 23282088 XDLGFRRFHJGXFE-UHFFFAOYSA-N 310.224 4.721 10 50 DJCA CN(C)c1ccc(C(c2ccc(N(C)C)cc2)c2ccco2)cc1 4523071 RFNXXUAWWBQHAZ-UHFFFAOYSA-N 320.436 4.592 10 50 DJCA S=C(c1ccc(-c2ccc(Cl)cc2)o1)N1CCCCC1 301207 OBWNESFOIWOSHR-UHFFFAOYSA-N 305.830 4.761 10 50 DJCA COc1ccc(Cl)c2c1N[C@H](c1ccncc1)[C@@H]1CC=C[C@H]21 4758664 HYYVVFYGGYWNIF-OGHNNQOOSA-N 312.800 4.570 10 50 DJCA CCCC(=O)N[C@@H](c1ccccc1)c1c(O)ccc2ccccc12 298117 QNSRETRZMMMUCH-NRFANRHFSA-N 319.404 4.551 10 50 DJCA CC(=O)Nc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccc(F)cc1)N2 12379712 PMLWRTWTCNTXAQ-FUHIMQAGSA-N 322.383 4.611 10 50 DJCA CC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccccc1F)N2 217461352 AVWYSRYYFKXWEG-SXGZJXTBSA-N 307.368 4.855 10 50 DJCA O=[N+]([O-])c1cccc2c1N[C@H](c1ccc(F)cc1)[C@@H]1CC=C[C@H]21 4714155 WTNZLFKAPPZCIH-JJRVBVJISA-N 310.328 4.560 10 50 DJCA CCCCCCN1C(=O)/C(=C\[C@H]2CC=CCC2)SC1=S 4927013 GEQWFEWQSIEFKT-REQDGWNSSA-N 309.500 4.667 10 50 DJCA O=[N+]([O-])c1ccc(/N=N/c2nnc(Cl)c3ccccc23)cc1 18205584 QLGHSDOTBIDQBA-FBMGVBCBSA-N 313.704 4.607 10 50 DJCA O=C1c2cc3ccccc3cc2C(=O)c2cc3ccccc3cc21 3848025 UFCVADNIXDUEFZ-UHFFFAOYSA-N 308.336 4.768 10 50 DJCA biogenic,in-vitro COc1cc(/C=C2\C=C(c3ccc(C)c(C)c3)OC2=O)ccc1C 13574008 QKEFBSIDILJIGH-VCHYOVAHSA-N 320.388 4.602 10 50 DJCA Cc1ccc([C@@H]2Nc3ccc(C(=O)O)cc3[C@H]3C=CC[C@@H]32)cc1 4151329 VSRZDWAATYOPFA-BXWFABGCSA-N 305.377 4.520 10 50 DJCA Oc1ccc(Cl)cc1CNc1ccc(OC(F)(F)F)cc1 39213 OKVLONMRYYKLMP-UHFFFAOYSA-N 317.694 4.556 10 50 DJCA Brc1ccc(/N=N/c2ccc(N3CC3)cc2)cc1 4774708 KSGKOILCMAOPBJ-WUKNDPDISA-N 302.175 4.685 10 50 DJCA Nc1[nH]nc(-c2cccs2)c1/N=N/c1ccccc1Cl 4086060 JSMWCJRJCBMQRC-FBMGVBCBSA-N 303.778 4.789 10 50 DJCA Oc1ccccc1CN(Cc1ccccc1)Cc1ccccc1 974512 GDHLAJWVUNHTNH-UHFFFAOYSA-N 303.405 4.595 10 50 DJCA FC(F)(F)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccncc1)N2 59267159 FSQBWEBXNBGAOY-CKEIUWERSA-N 316.326 4.927 10 50 DJCA Cc1ccc([C@@H]2Nc3ccc([N+](=O)[O-])cc3[C@H]3C=CC[C@@H]32)cc1 4140390 HDJNBDWJAVPQOD-BXWFABGCSA-N 306.365 4.730 10 50 DJCA Cc1cc(C)c([C@H](C)N[C@@H]2CCCc3cc(F)ccc32)c(O)c1 225410417 WMIFUCUQSSETKH-KBXCAEBGSA-N 313.416 4.876 10 50 DJCA COc1ccc(Cl)c2c1N[C@H](c1ccncc1)[C@@H]1CC=C[C@@H]21 13389597 HYYVVFYGGYWNIF-PBFPGSCMSA-N 312.800 4.570 10 50 DJCA Cc1cc(C)c2c(c1)N[C@H](c1ccc(C(=O)O)cc1)[C@@H]1CC=C[C@@H]21 13389521 CCGQZCZMAOQAAK-MBOZVWFJSA-N 319.404 4.828 10 50 DJCA CC(=O)Nc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc(F)cc1)N2 4008052 PMLWRTWTCNTXAQ-HLIPFELVSA-N 322.383 4.611 10 50 DJCA Cc1cc(=O)oc2cc(O)c(/N=N/c3ccccc3Cl)cc12 5534401 CLUUZSKZPNQAHJ-VHEBQXMUSA-N 314.728 4.876 10 50 DJCA CCN(CC)c1ccc(CN2CCCC[C@@H]2c2cccnc2)cc1 6246475 BVSUZPFQDFTAMZ-OAQYLSRUSA-N 323.484 4.655 10 50 DJCA Cc1cc(C)c2c(c1)N[C@H](c1ccc(C(=O)O)cc1)[C@@H]1CC=C[C@H]21 2873243 CCGQZCZMAOQAAK-SQGPQFPESA-N 319.404 4.828 10 50 DJCA CC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccc(F)cc1)N2 226062460 UWPLCLHUUVTLHP-MBOZVWFJSA-N 307.368 4.855 10 50 DJCA O=[N+]([O-])c1cccc2c1N[C@H](c1ccccc1F)[C@@H]1CC=C[C@H]21 4123694 ORIUTXQFNLIBDT-JKDFXYPNSA-N 310.328 4.560 10 50 DJCA COc1cc2c(cc1NCc1cccnc1)oc1ccccc12 4124071 JGJZAXXPPBROJB-UHFFFAOYSA-N 304.349 4.602 10 50 DJCA Cc1ccc2c(c1)N[C@H](c1ccc([N+](=O)[O-])cc1)[C@H]1CC=C[C@@H]21 1147240 YKGPIOAEBXITDW-VDZJLULYSA-N 306.365 4.730 10 50 DJCA Oc1ccc(NCc2ccc(OCc3cccs3)cc2)cc1 359751 ZVBTXDMDRRQMLM-UHFFFAOYSA-N 311.406 4.645 10 50 DJCA CC(=O)N(C(C)=O)c1ccc(N=Nc2ccccc2C)cc1C 254869689 YIEDSISPYKQADU-UHFFFAOYSA-N 309.369 4.618 10 50 DJCA CC(C)(c1ccccc1)c1ccc(O)c(CN2CCCCC2)c1 1603583 CGXWSLROUGAZBD-UHFFFAOYSA-N 309.453 4.704 10 50 DJCA Cc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1cccc([N+](=O)[O-])c1)N2 149944183 HVEDJTMSRDCWDK-GPMSIDNRSA-N 306.365 4.730 10 50 DJCA C[C@H](NC(=O)Nc1ccccc1)c1ccc(N2CCCCC2)cc1 72119262 JNNPHBSQHIZBNI-INIZCTEOSA-N 323.440 4.560 10 50 DJCA Oc1c(C2=NCCO2)cc2ccccc2c1N=Nc1ccccc1 252680039 UWSXTDLBZNVEOV-UHFFFAOYSA-N 317.348 4.738 10 50 DJCA O=C(O)c1ccc2nc3c4ccccc4c4ccccc4c3nc2c1 4190399 SUYOJVPZLZHDIK-UHFFFAOYSA-N 324.339 4.788 10 50 DJCA CC(C)CN1C(=O)/C(=C\c2ccc(C(C)C)cc2)SC1=S 5497852 ISZHWTAEGDMOCZ-OQLLNIDSSA-N 319.495 4.667 10 50 DJCA CCCCCCN1C(=O)/C(=C\c2ccc(C)cc2)SC1=S 5502023 PAMBJHBJKXTONL-NTCAYCPXSA-N 319.495 4.777 10 50 DJCA O=C(Nc1ccc(/N=N/c2ccccc2)cc1)c1cccnc1 5007515 RDETZFDKVCAZBS-QURGRASLSA-N 302.337 4.749 10 50 DJCA Cc1nc(N)sc1-c1csc(Nc2cccc(Cl)c2)n1 84394 INVOYWWEOUZFHI-UHFFFAOYSA-N 322.846 4.554 10 50 DJCA CC1=C(C(=O)Nc2ccc(Cl)cc2)Sc2ccccc2N1 193140 QDHYDHSQGCPBEJ-UHFFFAOYSA-N 316.813 4.728 10 50 DJCA CCc1ccccc1NC(=O)c1ccc(-n2c(C)ccc2C)cc1 194148 RUHOFSDPDDYBMW-UHFFFAOYSA-N 318.420 4.909 10 50 DJCA Cc1cc(C=O)c(C)n1-c1ccc(OCc2ccc(F)cc2)cc1 450409 SXZOAVJAPKKTKR-UHFFFAOYSA-N 323.367 4.625 10 50 DJCA COc1ccc2nc(/N=N/c3ccc(N(C)C)cc3)sc2c1 18126997 AVPFTROGVGTTEC-VHEBQXMUSA-N 312.398 4.786 10 50 DJCA Cc1oc(C(=O)O)cc1COc1ccc2oc3ccccc3c2c1 5090924 WQBMIJKBZKREEV-UHFFFAOYSA-N 322.316 4.765 10 50 DJCA CCc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc([N+](=O)[O-])cc1)N2 4455923 AUAHZKCBEFNCBU-UWVAXJGDSA-N 320.392 4.984 10 50 DJCA Cc1cc(C)c([C@H](C)N[C@H]2CCCc3cc(F)ccc32)c(O)c1 225410374 WMIFUCUQSSETKH-KSSFIOAISA-N 313.416 4.876 10 50 DJCA Cc1ccc2cc(C3=C/C(=C/c4ccco4)C(=O)O3)ccc2c1 434098 OHYQDEAKQRORJA-BOPFTXTBSA-N 302.329 4.723 10 50 DJCA CCCCn1c(NCc2ccc(N(C)C)cc2)nc2ccccc21 6351856 WMUHAWPSGIZNDB-UHFFFAOYSA-N 322.456 4.515 10 50 DJCA Cc1cccc2c1N[C@H](c1ccc([N+](=O)[O-])cc1)[C@H]1CC=C[C@H]21 4004607 JXKKNDYTETZPSK-HHXXYDBFSA-N 306.365 4.730 10 50 DJCA Cc1ccc(NCc2ccc(F)cc2)c(C(=O)c2ccccc2)c1 432944 PWHGUTYTOAOYBE-UHFFFAOYSA-N 319.379 4.977 10 50 DJCA Cc1ccc([C@@H]2Nc3ccc([N+](=O)[O-])cc3[C@@H]3C=CC[C@H]32)cc1 16448192 HDJNBDWJAVPQOD-MDZRGWNJSA-N 306.365 4.730 10 50 DJCA CCOC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccccc1)N2 4126712 GSKKZQXPDXIHTN-HLIPFELVSA-N 319.404 4.690 10 50 DJCA CCCCCCN1C(=O)/C(=C\[C@@H]2CC=CCC2)SC1=S 4927019 GEQWFEWQSIEFKT-MNWMYKRDSA-N 309.500 4.667 10 50 DJCA CCOc1ccc(N2COc3ccc4ccccc4c3C2)cc1 123342 BUGRBLIRHCZREP-UHFFFAOYSA-N 305.377 4.595 10 50 DJCA Cc1ccc([C@@H]2Nc3c(C)ccc(C(=O)O)c3[C@@H]3C=CC[C@@H]32)cc1 4199904 QYCOXSOPVQBWGK-GUXCAODWSA-N 319.404 4.828 10 50 DJCA CC1=NN(c2ccccc2)C(=O)/C1=C\c1cccc2ccccc12 12412902 IJGUBFMDAYWGLY-ZHZULCJRSA-N 312.372 4.646 10 50 DJCA O=[N+]([O-])c1cccc2c1N[C@H](c1ccc(F)cc1)[C@H]1CC=C[C@H]21 4714153 WTNZLFKAPPZCIH-GRDNDAEWSA-N 310.328 4.560 10 50 DJCA CCc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccc([N+](=O)[O-])cc1)N2 111478648 AUAHZKCBEFNCBU-FUHIMQAGSA-N 320.392 4.984 10 50 DJCA O=[N+]([O-])c1cccc2c1N[C@H](c1ccccc1F)[C@H]1CC=C[C@@H]21 101178132 ORIUTXQFNLIBDT-PEBVRCNWSA-N 310.328 4.560 10 50 DJCA Nc1ccc(N(c2ccc(N)cc2)c2ccc(Cl)cc2)cc1 1176729599 JZGXQDYVYBCYMW-UHFFFAOYSA-N 309.800 4.974 10 50 DJCA Cc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccccc1[N+](=O)[O-])N2 1190932 DDTLBMYOQHHJEK-TYILLQQXSA-N 306.365 4.730 10 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COc1cc2c(cc1NCc1ccncc1)oc1ccccc12 5007133 JXYWLURUPKRHQN-UHFFFAOYSA-N 304.349 4.602 10 50 DJCA biogenic Cc1ccc(N2C(=O)/C(=C/[C@H]3CC=CCC3)SC2=S)cc1 975436 CEBHZFBJDIQWNS-WZMONFQBSA-N 315.463 4.600 10 50 DJCA O=[N+]([O-])c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc(F)cc1)N2 13562230 HLIJPHZYWLPZON-RKVPGOIHSA-N 310.328 4.560 10 50 DJCA Oc1c(Cl)cc(Cl)cc1CNc1cnc2ccccc2c1 464739 BWYZLKHXRFEGHC-UHFFFAOYSA-N 319.191 4.859 10 50 DJCA CC(C)c1ccc(NCc2cc(Br)ccc2O)cc1 2544784 WLZCSKSUZOUBQZ-UHFFFAOYSA-N 320.230 4.890 10 50 DJCA CC(=O)Nc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccccc1F)N2 4019523 SIJRGKYNGJHRSQ-STXHMFSFSA-N 322.383 4.611 10 50 DJCA CCCC[C@H](CC)CN1C(=O)/C(=C/c2ccco2)SC1=S 2905889 PZDJNFRHKQIPPC-GVIGZQTCSA-N 323.483 4.697 10 50 DJCA O=[N+]([O-])c1ccc([C@@H]2Nc3ccc(F)cc3[C@H]3C=CC[C@H]32)cc1 197868 SRAGURHNAIESFY-DAYGRLMNSA-N 310.328 4.560 10 50 DJCA Oc1ccc(-c2ccccc2)cc1CNCCc1cccc(F)c1 19743987 BKXBDKSYRXZQSG-UHFFFAOYSA-N 321.395 4.531 10 50 DJCA Cc1ccccc1-c1nc2cc(Oc3ccc(N)cc3)ccc2[nH]1 13955228 XDSRPHDHYKUDAI-UHFFFAOYSA-N 315.376 4.913 10 50 DJCA CCOC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccccc1)N2 2070452 GSKKZQXPDXIHTN-FUHIMQAGSA-N 319.404 4.690 10 50 DJCA Cc1cccc2c1N[C@H](c1ccc([N+](=O)[O-])cc1)[C@H]1CC=C[C@@H]21 15162880 JXKKNDYTETZPSK-VDZJLULYSA-N 306.365 4.730 10 50 DJCA COc1ccc(CNCCc2ccc(Cl)cc2Cl)cc1C 23634386 QYGNQUFQOQNMQR-UHFFFAOYSA-N 324.251 4.643 10 50 DJCA O=C1OC(c2ccccc2)=C/C1=C\c1c(Cl)cccc1Cl 12376065 OQPDGQFYGCQKQL-FMIVXFBMSA-N 317.171 4.975 10 50 DJCA CC(C)N1C(=O)/C(=C/c2ccc(C(C)(C)C)cc2)SC1=S 1103184 CGEMRAKXUVZBQL-UVTDQMKNSA-N 319.495 4.594 10 50 DJCA CC[n+]1c(/C=C/C=C/N(C)c2ccccc2)sc2ccccc21 3877510 LRMHAGZVVCKMGR-UHFFFAOYSA-N 321.469 4.872 10 50 DJCA O=[N+]([O-])c1cccc2c1N[C@H](c1ccc(F)cc1)[C@@H]1CC=C[C@@H]21 13574888 WTNZLFKAPPZCIH-CKEIUWERSA-N 310.328 4.560 10 50 DJCA CC(=O)Nc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccccc1F)N2 169688984 SIJRGKYNGJHRSQ-SXGZJXTBSA-N 322.383 4.611 10 50 DJCA O=[N+]([O-])c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(F)cc1)N2 101114365 HLIJPHZYWLPZON-VKJFTORMSA-N 310.328 4.560 10 50 DJCA Cc1nc(N)sc1-c1csc(Nc2ccccc2Cl)n1 34730 XPKUUGBALNSSCQ-UHFFFAOYSA-N 322.846 4.554 10 50 DJCA O=[N+]([O-])c1ccc([C@@H]2Nc3ccc(F)cc3[C@@H]3C=CC[C@@H]32)cc1 101638836 SRAGURHNAIESFY-VKJFTORMSA-N 310.328 4.560 10 50 DJCA Cc1ccc([C@@H]2Nc3ccc([N+](=O)[O-])cc3[C@H]3C=CC[C@H]32)cc1 4140388 HDJNBDWJAVPQOD-FCEWJHQRSA-N 306.365 4.730 10 50 DJCA O=C1NC(=S)/C(=C\c2ccc(-c3cccc(Cl)c3)o2)S1 1788237 VURVLMIQBMKYOF-KPKJPENVSA-N 321.810 4.725 10 50 DJCA COc1cc([N+]#N)c(OC)cc1/N=N/c1ccc([N+](=O)[O-])cc1 100047709 AXQTUUPVMIBBKV-ISLYRVAYSA-N 314.281 4.512 10 50 DJCA O=C1c2ccccc2C(=O)C1c1ccc(Cl)c2ccccc12 105865323 RDMLVYSEQLNPJO-UHFFFAOYSA-N 306.748 4.656 10 50 DJCA CCCCn1cnc2cc(NCc3ccccc3OCC)ccc21 2877324 ZGHMZGSZSWETHK-UHFFFAOYSA-N 323.440 4.847 10 50 DJCA O=[N+]([O-])c1ccc(/N=N/Cc2c(O)ccc3ccccc23)cc1 4798387 XAFNWPZJCBSFHM-VHEBQXMUSA-N 307.309 4.738 10 50 DJCA O=C(Nc1ccc(Cl)cc1)c1sc2ccccc2c1O 45068747 XYWJUKHDRSPPFB-UHFFFAOYSA-N 303.770 4.513 10 50 DJCA Cc1ccc(N2C(=O)/C(=C\[C@H]3CC=CCC3)SC2=S)cc1 4832294 CEBHZFBJDIQWNS-JMRXEAOASA-N 315.463 4.600 10 50 DJCA Cc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccc([N+](=O)[O-])cc1)N2 169682596 ZJHLKJLAMBBYBN-GPMSIDNRSA-N 306.365 4.730 10 50 DJCA CCOC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccccc1)N2 4126709 GSKKZQXPDXIHTN-UWVAXJGDSA-N 319.404 4.690 10 50 DJCA Cc1nn(-c2ccccc2)c(C)c1N=Nc1cccc([N+](=O)[O-])c1 244673810 HVZLABDAEHANHN-UHFFFAOYSA-N 321.340 4.813 10 50 DJCA O=[N+]([O-])c1cccc2c1N[C@H](c1ccccc1F)[C@H]1CC=C[C@H]21 4123696 ORIUTXQFNLIBDT-PRXAMGSTSA-N 310.328 4.560 10 50 DJCA Cc1ccc(C)n1-c1cccc(C(=O)N[C@@H](C)c2ccccc2)c1 243743 SXFSIZLMYYVVAS-KRWDZBQOSA-N 318.420 4.585 10 50 DJCA COC(=O)c1ccccc1Oc1ccc(-n2c(C)ccc2C)cc1 1387174 NUTKHKXSIRCOLQ-UHFFFAOYSA-N 321.376 4.673 10 50 DJCA Oc1ccc(NCc2cccc(OCc3ccccc3)c2)cc1 359744 GFECOOFCDDVUEF-UHFFFAOYSA-N 305.377 4.583 10 50 DJCA Cc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc([N+](=O)[O-])cc1)N2 4008025 ZJHLKJLAMBBYBN-GJYPPUQNSA-N 306.365 4.730 10 50 DJCA CC(=O)N(C(C)=O)c1ccc(/N=N/c2ccccc2C)cc1C 100069197 YIEDSISPYKQADU-FMQUCBEESA-N 309.369 4.618 10 50 DJCA in-vitro Oc1c(Cl)cc(Cl)cc1CNc1ccc(F)c(F)c1 280557 QPTZVPUIHBBZNP-UHFFFAOYSA-N 304.123 4.589 10 50 DJCA