smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features C[C@H](OC(=O)N[C@@]1(C(=O)O)CO[C@H]2[C@H](C(=O)O)[C@@H]21)c1ccccc1[N+](=O)[O-] 100764982 AHJQYZMYVTZSGT-RXWKUEKMSA-N 380.309 0.935 5 50 GCBA in-vitro O=C(NC[C@H]1CN2CCN1CC2)[C@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])s1 178735059 ZGTWAZFUCMMJPI-QWHCGFSZSA-N 393.469 0.377 5 50 GCBA CN1C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCOC[C@H]32)C(=O)NC1=S 230027645 LUILEKXJTXCSRN-LRDDRELGSA-N 376.394 0.216 5 50 GCBA O=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Nc1ccc2c(c1)C(=O)NC2=O 9287807 UGNVYSVOHLUYDN-UHFFFAOYSA-N 394.299 0.713 5 50 GCBA O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N1C[C@@H]2CC[C@H](C1)O2 374095117 ZQMNIEBKZXMGTA-BETUJISGSA-N 383.426 0.983 5 50 GCBA COc1ccc([N+](=O)[O-])cc1N(CC(=O)NC[C@H]1CCCO1)S(C)(=O)=O 2872062 GMIIOHCQBJIGMI-GFCCVEGCSA-N 387.414 0.665 5 50 GCBA CC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)c3c([N+](=O)[O-])c(C)nn3C)[C@H]2SC1 2783725 QIVGICWXAQZMJD-WPPNPWJKSA-N 381.370 0.009 5 50 GCBA O=C(NC[C@H]1CN2CCN1CC2)[C@@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])s1 178735069 ZGTWAZFUCMMJPI-STQMWFEESA-N 393.469 0.377 5 50 GCBA C[C@H](OC(=O)N[C@@]1(C(=O)O)CO[C@@H]2[C@H]1[C@H]2C(=O)O)c1ccccc1[N+](=O)[O-] 1529040322 AHJQYZMYVTZSGT-ARLVYOINSA-N 380.309 0.935 5 50 GCBA O=C(O)CN1C(=O)[C@H]2[C@@H]3C[C@@H]([C@H]4N=NN(c5ccc([N+](=O)[O-])cc5)[C@@H]34)[C@H]2C1=O 245237976 AUBMHCNJNUOXBM-FMSCYXPKSA-N 385.336 0.855 5 50 GCBA NS(=O)(=O)c1ccc(CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 2501547 IOUPLWDACNSBDM-UHFFFAOYSA-N 385.423 0.763 5 50 GCBA Cn1cc(I)c(C(=O)NCCn2cc([N+](=O)[O-])cn2)n1 2771006 AXKDGVQCIUNYHR-UHFFFAOYSA-N 390.141 0.559 5 50 GCBA O=[N+]([O-])c1ccc(S(=O)(=O)C[C@H](CN2CCOCC2)N2CCOCC2)cc1 19899391 ZXRLMFHUUYIQRE-INIZCTEOSA-N 399.469 0.402 5 50 GCBA CN1C(=O)C(=O)N(CC(=O)NCc2cc([N+](=O)[O-])cc(C(F)(F)F)c2)C1=O 278482705 IERDABLHWDCFAC-UHFFFAOYSA-N 388.258 0.650 5 50 GCBA CC(CN(c1c([N+](=O)[O-])cc(F)cc1[N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-] 102395503 JUQCKNYTBWPYKK-UHFFFAOYSA-N 378.185 0.910 5 50 GCBA CCOC(=O)c1cn(CCNS(=O)(=O)c2ccc(OC)cc2[N+](=O)[O-])cn1 253429427 NHLJZFBQAGMXAH-UHFFFAOYSA-N 398.397 0.955 5 50 GCBA COc1nc(C)nc(NC(=O)NS(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)n1 22016664 QNMVCGMLTQNMEP-UHFFFAOYSA-N 383.346 0.575 5 50 GCBA CN1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)C2)CC1 19888958 RKJZILVKVRTAGN-CQSZACIVSA-N 396.469 0.770 5 50 GCBA Cc1cccc([N+](=O)[O-])c1S(=O)(=O)N1CCC[C@@H](N2CCNCC2=O)C1 364422384 SYIKWXNUIUIVEC-CYBMUJFWSA-N 382.442 0.488 5 50 GCBA COCCOc1nc2n(n1)C[C@@H](CC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)N2 1848442422 KANKDZSDGXRMOT-SNVBAGLBSA-N 390.356 0.809 5 50 GCBA CCOC(=O)N1CCN([N+](=O)NOc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1 219622571 ATUZYMMYUIOCEZ-UHFFFAOYSA-N 385.313 0.769 5 50 GCBA in-vitro C[C@H](OC(=O)CN1CCN(C)C(=O)C1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl 170610697 FELJOQIYWHKAHW-JTQLQIEISA-N 398.803 0.892 5 50 GCBA CN1CCN(c2cc(N3CCN(S(C)(=O)=O)CC3)ccc2[N+](=O)[O-])CC1 4144117 VBSVBFHVFRVSHE-UHFFFAOYSA-N 383.474 0.428 5 50 GCBA CC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)c3c([N+](=O)[O-])c(C)nn3C)[C@@H]2SC1 2783727 QIVGICWXAQZMJD-CPFSXVBKSA-N 381.370 0.009 5 50 GCBA Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCOC(=O)CCC(=O)O)c2cc1C 1666570 SCFUAUCXRARYED-UHFFFAOYSA-N 386.364 0.609 5 50 GCBA O=c1n(-c2ccccc2)c(=O)n2n1[C@H]1C[C@H]2[C@@]2([N+](=O)[O-])[C@H]3C=C[C@@H](C3)[C@]12[N+](=O)[O-] 104296380 JMFCYNYWPPWWIP-WBOIFEBMSA-N 397.347 0.537 5 50 GCBA COCCCn1c(=O)c2c(N)c3c(=O)c4ccccc4c(=O)c3c(N)c2c1=O 2019889 WBCXRDHKXHADQF-UHFFFAOYSA-N 379.372 0.465 5 50 GCBA O=C(c1ccc(-n2cncn2)c([N+](=O)[O-])c1)N1CCC[C@H](N2CCNCC2=O)C1 375326934 GRQMMUYLZDZUJA-AWEZNQCLSA-N 399.411 0.212 5 50 GCBA CC(C)(C(=O)NCCNS(=O)(=O)c1cccs1)n1cc([N+](=O)[O-])cn1 437588006 GWFNIKONYNMQCC-UHFFFAOYSA-N 387.443 0.683 5 50 GCBA CN1CCN(c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCN(C)CC2)CC1 35347535 VMARIWRVTDUYQU-UHFFFAOYSA-N 383.474 0.283 5 50 GCBA O=C(O)CN1C(=O)[C@H]2[C@@H]3C[C@@H]([C@@H]4N=NN(c5ccc([N+](=O)[O-])cc5)[C@@H]34)[C@H]2C1=O 245237975 AUBMHCNJNUOXBM-BUBHRELISA-N 385.336 0.855 5 50 GCBA COCCn1c(=N)c(C(=O)NC[C@@H]2CCCO2)cc2c(=O)n3ccccc3nc21 100627917 ATIYAIAVTRRTIG-ZDUSSCGKSA-N 397.435 0.684 5 50 GCBA CCCc1[nH]nc(C(=O)NC[C@H](N2CCNCC2)C(F)(F)F)c1[N+](=O)[O-] 261681326 APALBKWEQNZDDU-JTQLQIEISA-N 378.355 0.836 5 50 GCBA CNS(=O)(=O)NC1CCN(c2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])CC1 225534232 MCNMVUZVMVGDHU-UHFFFAOYSA-N 392.459 0.021 5 50 GCBA CN(C)S(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1 8659838 XWTLKIYPPAYNKS-UHFFFAOYSA-N 399.473 0.360 5 50 GCBA CS(=O)(=O)N1CCN(c2ccc(C(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1 9015576 LEQYOFJXPDOJLO-UHFFFAOYSA-N 398.441 0.149 5 50 GCBA CN(C(=O)COC(=O)/C=C/c1cccc([N+](=O)[O-])c1)[C@@H]1CCS(=O)(=O)C1 2644083 URVRJYLSUVXWBC-VBROQKIQSA-N 382.394 0.797 5 50 GCBA in-vitro CCN1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)N=C(O)N(C)C3=O)[C@H]2C1 245327318 OFMVHXRWZWKHGH-RDTXWAMCSA-N 387.396 0.560 5 50 GCBA CNC(=O)c1cc2c(=O)n3ccccc3nc2n(CCCN2CCOCC2)c1=N 727953 RDSWPTDOMAJTAH-UHFFFAOYSA-N 396.451 0.211 5 50 GCBA Cc1nn(CCC(=O)NCCCN2C(=O)NC3(CCC3)C2=O)c(C)c1[N+](=O)[O-] 170595160 HFBPENUKCRQEHF-UHFFFAOYSA-N 392.416 0.779 5 50 GCBA CC(=O)OC[C@@H](CO)NC(=O)[C@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])c(C)c1 170614330 IULKXTZXEQTRFF-GDBMZVCRSA-N 393.396 0.548 5 50 GCBA O=C(CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])NCC(=O)NCCO 269488027 SCCAJIZMLHEVGO-UHFFFAOYSA-N 378.307 0.640 5 50 GCBA CCS(=O)(=O)N1CC(CNC(=O)c2ccn(-c3ccc([N+](=O)[O-])cc3)n2)C1 170603230 BEWNURWWVZWFBW-UHFFFAOYSA-N 393.425 0.792 5 50 GCBA NC(=O)c1ccc(C(F)(F)F)n(C[C@@H](O)Cn2cc([N+](=O)[O-])cn2)c1=O 438781618 APSUMNPMPCJOCV-QMMMGPOBSA-N 375.263 0.132 5 50 GCBA O=c1[nH]/c(=C/c2ccc([N+](=O)[O-])cc2)c(=O)[nH]/c1=C/c1ccc([N+](=O)[O-])cc1 22341008 LOSNRJCFOKIHOY-KAVGSWPWSA-N 380.316 0.537 5 50 GCBA NC(=O)CCCC(=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 170599498 QITWFSANQJAHSK-UHFFFAOYSA-N 384.414 0.083 5 50 GCBA CCCS(=O)(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 899504 HPKYQGMVFWYONQ-UHFFFAOYSA-N 377.444 0.641 5 50 GCBA CCn1cc([N+](=O)[O-])c(C(=O)N[C@H]2C(=O)N3C(C(=O)O)=C(C)CS[C@H]23)n1 2739648 NGSKRILROMZBSL-TVQRCGJNSA-N 381.370 0.183 5 50 GCBA O=[N+]([O-])c1cccc2c(S(=O)(=O)NCCCN(CCO)CCO)cccc12 3184866 WKMZCRLPLIOTKD-UHFFFAOYSA-N 397.453 0.703 5 50 GCBA Cc1nn(C)c(C(=O)N2CCNC(=O)[C@@H]2Cc2nc3ccccc3o2)c1[N+](=O)[O-] 364414733 FYBYASOQUYCGLO-LBPRGKRZSA-N 398.379 0.961 5 50 GCBA Nc1nonc1OCCN1CCN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1 55345467 YUPSCLZEADHYEX-UHFFFAOYSA-N 379.333 0.669 5 50 GCBA O=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)NN1C(=O)c2ccccc2C1=O 8663713 XWDNWQHVYFWENZ-UHFFFAOYSA-N 394.299 0.518 5 50 GCBA CNC(=O)[C@@H]1CCC[C@@H]1Nc1ccc(C(=O)NCC(=O)OC)cc1[N+](=O)[O-] 497548799 HAXMSKDATATPDU-NEPJUHHUSA-N 378.385 0.824 5 50 GCBA CCS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1 4575238 AXBWNEUGRWWIOX-UHFFFAOYSA-N 384.458 0.903 5 50 GCBA C[S@@](=O)c1ccc(SCC(=O)N[C@@H]2CCS(=O)(=O)C2)c([N+](=O)[O-])c1 22288842 HREUPMZUQWWNDI-WBNWAKSLSA-N 392.480 0.728 5 50 GCBA CCn1cc([N+](=O)[O-])c(C(=O)N[C@H]2C(=O)N3C(C(=O)O)=C(C)CS[C@@H]23)n1 2739650 NGSKRILROMZBSL-ZANVPECISA-N 381.370 0.183 5 50 GCBA CCN(CC)C(=O)CN1C(=O)C2(OCC(CO)([N+](=O)[O-])CO2)c2ccccc21 2876781 AZBLFKXCSDEHGK-UHFFFAOYSA-N 393.396 0.109 5 50 GCBA COC(=O)c1ccc(CNC(=O)c2nc(Cn3ccc([N+](=O)[O-])n3)no2)cc1 12417809 OQKNJUIBNSMZPN-UHFFFAOYSA-N 386.324 0.939 5 50 GCBA C[C@@H](OC(=O)CN1CCN(C)C(=O)C1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl 170610698 FELJOQIYWHKAHW-SNVBAGLBSA-N 398.803 0.892 5 50 GCBA C[C@@H]1CN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)NC(=O)N(C)C3=O)[C@H]2[C@@H](C)O1 248013485 FQYREZYGRNGXNE-NVXBBSMUSA-N 388.380 0.828 5 50 GCBA CNC(=O)[C@H]1CCC[C@@H]1Nc1ccc(C(=O)NCC(=O)OC)cc1[N+](=O)[O-] 497548801 HAXMSKDATATPDU-RYUDHWBXSA-N 378.385 0.824 5 50 GCBA COCCn1ccc2nc3ccn(CCN4CCOCC4)c(=O)c3cc2c1=O 36365060 GVUFIIYUKXVNJP-UHFFFAOYSA-N 384.436 0.690 5 50 GCBA C[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)NC[C@@H](C(=O)O)C1CCOCC1 262842136 CHKHUURALXAWCY-IAQYHMDHSA-N 393.396 0.957 5 50 GCBA CC(=O)N[C@@H]1[C@H](Oc2cccc([N+](=O)[O-])c2)O[C@@H]2COC(C)(C)O[C@H]2[C@@H]1O 239331315 KLVGSLXHQFFDRJ-YIDVYQOGSA-N 382.369 0.716 5 50 GCBA CC(=O)N[C@@H]1[C@H](Oc2cccc([N+](=O)[O-])c2)O[C@@H]2COC(C)(C)O[C@H]2[C@H]1O 239331313 KLVGSLXHQFFDRJ-LYYZXLFJSA-N 382.369 0.716 5 50 GCBA CNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCN2CCOCC2)c1=N 727950 XZQFGZLMADGJDK-UHFFFAOYSA-N 396.451 0.129 5 50 GCBA CC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)CCn3ncc([N+](=O)[O-])c3C)[C@H]2SC1 2785173 RUAXJPXALSLHRI-SMDDNHRTSA-N 395.397 0.248 5 50 GCBA Nc1nnc(CCNc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])o1 170603343 GZPFLBAWWOWFGT-UHFFFAOYSA-N 398.401 0.236 5 50 GCBA Cc1cc(N2CCC([C@@H](O)c3cn(C)c(=O)n(C)c3=O)CC2)ncc1[N+](=O)[O-] 366807021 ZUGFASLYZGDEJE-MRXNPFEDSA-N 389.412 0.646 5 50 GCBA O=C(O)CN1C(=O)[C@H]2[C@@H]3C[C@H]([C@H]2C1=O)[C@H]1N=NN(c2ccc([N+](=O)[O-])cc2)[C@H]31 169697266 AUBMHCNJNUOXBM-YEZLWPBFSA-N 385.336 0.855 5 50 GCBA O=C(N1CCOCC1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 9489478 HNKWNZDAUBPKNC-UHFFFAOYSA-N 384.414 0.353 5 50 GCBA C[S@](=O)c1ccc(SCC(=O)N[C@H]2CCS(=O)(=O)C2)c([N+](=O)[O-])c1 22288853 HREUPMZUQWWNDI-YGWIHHTISA-N 392.480 0.728 5 50 GCBA O=[N+]([O-])c1ccc(NCCN2CCOCC2)nc1NCCN1CCOCC1 170610833 SFIOEAHNTCKBNM-UHFFFAOYSA-N 380.449 0.478 5 50 GCBA O=C(NCCn1cc([N+](=O)[O-])cn1)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1 2776995 GKGOFHCWHFCVMR-UHFFFAOYSA-N 375.301 0.967 5 50 GCBA CN(C)CCNS(=O)(=O)c1ccc(N2C[C@@H]3CC[C@H](C2)O3)c([N+](=O)[O-])c1 374092778 OXGIFHAYYOTXKY-BETUJISGSA-N 384.458 0.802 5 50 GCBA CNC(=O)[C@@H]1CCC[C@H]1Nc1ccc(C(=O)NCC(=O)OC)cc1[N+](=O)[O-] 497548802 HAXMSKDATATPDU-VXGBXAGGSA-N 378.385 0.824 5 50 GCBA CNC(=O)[C@H]1CCC[C@H]1Nc1ccc(C(=O)NCC(=O)OC)cc1[N+](=O)[O-] 497548800 HAXMSKDATATPDU-NWDGAFQWSA-N 378.385 0.824 5 50 GCBA CC(=O)N[C@@H]1[C@H](Oc2ccc([N+](=O)[O-])cc2)O[C@@H]2COC(C)(C)O[C@@H]2[C@@H]1O 239274981 BAQKZBVEURTTFC-DGADGQDISA-N 382.369 0.716 5 50 GCBA COC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccccc1[N+](=O)[O-] 951741 YTZLJJYBKMUINZ-ZDUSSCGKSA-N 386.364 0.997 5 50 GCBA CN(CC(=O)O)C[C@@H]1CN(c2ccc(C(=O)NC3CC3)cc2[N+](=O)[O-])CCO1 262066529 BEGABYXISQDFPR-CQSZACIVSA-N 392.412 0.709 5 50 GCBA N[C@@H]1CCC(=O)N[C@H]1[C@H]1CCCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C1 725373880 DVUBFGPTKHQSNY-OZVIIMIRSA-N 382.442 0.601 5 50 GCBA COc1ccc(S(=O)(=O)Nc2ccc(-n3nn[nH]c3=O)cc2)cc1[N+](=O)[O-] 170610517 OVRKHRVNGGNNPL-UHFFFAOYSA-N 392.353 0.673 5 50 GCBA Cc1nn(C)c(C)c1CN1CCN(C(=O)c2nn(C)c(C)c2[N+](=O)[O-])CC1 20601877 FYFBDTCVBLYICE-UHFFFAOYSA-N 375.433 0.945 5 50 GCBA Cc1cccn2c(=O)c3cc(C(N)=S)c(=N)n(CCN4CCOCC4)c3nc12 4480424 ZGZQMIUTRANOQE-UHFFFAOYSA-N 398.492 0.403 5 50 GCBA C[S@@](=O)c1ccc(SCC(=O)N[C@H]2CCS(=O)(=O)C2)c([N+](=O)[O-])c1 22288850 HREUPMZUQWWNDI-KLVQOETNSA-N 392.480 0.728 5 50 GCBA Cn1c(=O)c2c(nc(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)n2C)n(C)c1=O 3998382 ORSGITBIWYHLPD-UHFFFAOYSA-N 399.411 0.206 5 50 GCBA C[C@@H]1CCCN(CN2C(=O)C3(OCC(CO)([N+](=O)[O-])CO3)c3ccccc32)C1 784126 RFUUEWFNHZZBRC-FTXHTYHOSA-N 391.424 0.930 5 50 GCBA Cc1nn(C)c(C(=O)N2CCNC(=O)[C@H]2Cc2nc3ccccc3o2)c1[N+](=O)[O-] 364414729 FYBYASOQUYCGLO-GFCCVEGCSA-N 398.379 0.961 5 50 GCBA CCOCCCNC(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 2883275 CNOGTYCFCYQFLS-UHFFFAOYSA-N 389.430 0.912 5 50 GCBA COC(=O)c1ccc(CNC(=O)c2nc(Cn3cc([N+](=O)[O-])cn3)no2)cc1 12417807 HCHYNBHRTGPTRI-UHFFFAOYSA-N 386.324 0.939 5 50 GCBA COC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc([N+](=O)[O-])cc1 719643 NPDSZMARWCVHQD-ZDUSSCGKSA-N 386.364 0.997 5 50 GCBA CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCN2CCOCC2)c1=N 788664 MTGKHIZCIHNATD-UHFFFAOYSA-N 397.435 0.638 5 50 GCBA CC(=O)OC[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])c(C)c1 170614329 IULKXTZXEQTRFF-HOCLYGCPSA-N 393.396 0.548 5 50 GCBA CCOC(=O)N1CCN(C(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)CC1 16426803 IOZZPZHRWVWLGH-UHFFFAOYSA-N 390.352 0.492 5 50 GCBA CN1CCC(N2CC[C@H](NC(=O)C(=O)Nc3cccc([N+](=O)[O-])c3)C2)CC1 364760760 WTAHUKOAKKXWCN-AWEZNQCLSA-N 375.429 0.818 5 50 GCBA CC1(C)O[C@@H]2O[C@H]([C@@H](O)CNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@H](O)[C@@H]2O1 25666709 JOSZNIQNSXHFKQ-HPCHECBXSA-N 385.329 0.513 5 50 GCBA CCn1c(SCCn2c([N+](=O)[O-])cnc2C)nc2c1c(=O)n(C)c(=O)n2C 1150017 PVPPDGBZVVZGMQ-UHFFFAOYSA-N 393.429 0.659 5 50 GCBA biogenic CC(=O)N[C@@H]1[C@H](Oc2ccc([N+](=O)[O-])cc2)O[C@@H]2COC(C)(C)O[C@H]2[C@H]1O 239274982 BAQKZBVEURTTFC-LYYZXLFJSA-N 382.369 0.716 5 50 GCBA C[C@H](CN1CCCC1=O)NC(=O)CNS(=O)(=O)c1ccccc1[N+](=O)[O-] 253417710 DYFDWQVUSHXCNM-LLVKDONJSA-N 384.414 0.000 5 50 GCBA CN(CC(=O)O)C[C@H]1CN(c2ccc(C(=O)NC3CC3)cc2[N+](=O)[O-])CCO1 262066528 BEGABYXISQDFPR-AWEZNQCLSA-N 392.412 0.709 5 50 GCBA C[C@@H](OC(=O)N[C@@]1(C(=O)O)CO[C@@H]2[C@H]1[C@H]2C(=O)O)c1ccccc1[N+](=O)[O-] 1529040323 AHJQYZMYVTZSGT-UEBMXMBESA-N 380.309 0.935 5 50 GCBA Cc1cccc([N+](=O)[O-])c1S(=O)(=O)N1CCC[C@H](N2CCNCC2=O)C1 364422385 SYIKWXNUIUIVEC-ZDUSSCGKSA-N 382.442 0.488 5 50 GCBA Cc1cc(NC(=O)Cn2cnc([N+](=O)[O-])n2)nn1CC(=O)NCc1ccco1 2867319 RBFRXPXVXITSQG-UHFFFAOYSA-N 388.344 0.239 5 50 GCBA C[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)NC[C@H](C(=O)O)C1CCOCC1 262842134 CHKHUURALXAWCY-ABAIWWIYSA-N 393.396 0.957 5 50 GCBA Cn1c(-c2ccc([N+](=O)[O-])cc2)c(-c2c(O)n(C)c(=O)n(C)c2=O)n(C)c1=O 238937203 UEMGEQJMXFBJDQ-UHFFFAOYSA-N 387.352 0.069 5 50 GCBA C[C@@H](CN1CCCC1=O)NC(=O)CNS(=O)(=O)c1ccccc1[N+](=O)[O-] 253417723 DYFDWQVUSHXCNM-NSHDSACASA-N 384.414 0.000 5 50 GCBA CN1CCC(N2CC[C@@H](NC(=O)C(=O)Nc3cccc([N+](=O)[O-])c3)C2)CC1 364760761 WTAHUKOAKKXWCN-CQSZACIVSA-N 375.429 0.818 5 50 GCBA COCCn1c(=N)c(C(=O)NC[C@H]2CCCO2)cc2c(=O)n3ccccc3nc21 100627918 ATIYAIAVTRRTIG-CYBMUJFWSA-N 397.435 0.684 5 50 GCBA C[C@@H]1O[C@H](C)CN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)NC(=O)N(C)C3=O)[C@@H]12 146987124 FQYREZYGRNGXNE-JMZRSRGHSA-N 388.380 0.828 5 50 GCBA COC[C@@H](COCCCNC1=NS(=O)(=O)c2cc([N+](=O)[O-])ccc21)OC 15745616 NZJILIKUHKBSAA-LBPRGKRZSA-N 387.414 0.701 5 50 GCBA CC(=O)N[C@@H]1[C@H](Oc2cccc([N+](=O)[O-])c2)O[C@@H]2COC(C)(C)O[C@@H]2[C@H]1O 239331314 KLVGSLXHQFFDRJ-OLMNGRFOSA-N 382.369 0.716 5 50 GCBA CN1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)NC(=S)N(C)C3=O)[C@H]2C1 247963332 GFSNSRSUEWGIEA-CXAGYDPISA-N 389.437 0.131 5 50 GCBA CN(C(=O)COC(=O)/C=C/c1cccc([N+](=O)[O-])c1)[C@H]1CCS(=O)(=O)C1 6913214 URVRJYLSUVXWBC-GJBLVYBDSA-N 382.394 0.797 5 50 GCBA in-vitro CNS(=O)(=O)c1ccc2c(c1)oc(=O)c1cc(S(=O)(=O)NC)ccc12 1115283 JUHOUOZQNUDEPK-UHFFFAOYSA-N 382.419 0.762 5 50 GCBA COc1ccc(C(=O)C[C@]2(O)C(=O)N(CC(N)=O)c3ccccc32)cc1[N+](=O)[O-] 3005136 OILMOWZKOWMEBL-LJQANCHMSA-N 399.359 0.896 5 50 GCBA Cn1cnnc1Sc1cc(N2CCN(S(C)(=O)=O)CC2)ccc1[N+](=O)[O-] 9891917 HFAJCVTWDFLXEQ-UHFFFAOYSA-N 398.470 0.956 5 50 GCBA O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1n[nH]cc1[N+](=O)[O-] 13959807 BLYSRPZXBHAHHS-UHFFFAOYSA-N 381.370 0.591 5 50 GCBA CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3c([N+](=O)[O-])c(C)nn3C)[C@H]2SC1 2783724 QIVGICWXAQZMJD-FUXBKTLASA-N 381.370 0.009 5 50 GCBA COCCCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCOC)c1=N 100627904 SJASVSGQOQAMCB-UHFFFAOYSA-N 399.451 0.850 5 50 GCBA CC1(C)O[C@@H]2O[C@H]([C@@H](O)CNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@@H](O)[C@@H]2O1 25666696 JOSZNIQNSXHFKQ-ZSLBOAEBSA-N 385.329 0.513 5 50 GCBA CNS(=O)(=O)NC1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])c(C)c2)CC1 225547396 BPHQISBWCPEHLV-UHFFFAOYSA-N 392.459 0.110 5 50 GCBA COC(=O)c1cc(C)nc(N2CCC3(CC2)NC(=O)N(C)C3=O)c1[N+](=O)[O-] 242001098 VCYSFPJGKKVIMG-UHFFFAOYSA-N 377.357 0.605 5 50 GCBA O=C(O)CSCC(=O)Nc1cc(SC[C@@H](O)CO)cc([N+](=O)[O-])c1 2764958 DNLJOZRXEADLHG-JTQLQIEISA-N 376.412 0.796 5 50 GCBA O=[N+]([O-])c1ccc(S(=O)(=O)C[C@@H](CN2CCOCC2)N2CCOCC2)cc1 19899390 ZXRLMFHUUYIQRE-MRXNPFEDSA-N 399.469 0.402 5 50 GCBA CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCn3ncc([N+](=O)[O-])c3C)[C@@H]2SC1 17080789 RUAXJPXALSLHRI-RISCZKNCSA-N 395.397 0.248 5 50 GCBA CCc1cc([N+](=O)[O-])c(NC[C@H](O)[C@H](O)[C@H](O)CO)cc1Br 4760363 YGJQWVWPZJXXGY-XQQFMLRXSA-N 379.207 0.407 5 50 GCBA CC(=O)N[C@@H]1[C@H](Oc2cccc([N+](=O)[O-])c2)O[C@@H]2COC(C)(C)O[C@@H]2[C@@H]1O 239331312 KLVGSLXHQFFDRJ-DGADGQDISA-N 382.369 0.716 5 50 GCBA CC(=O)OC[C@H](CO)NC(=O)[C@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])c(C)c1 170614328 IULKXTZXEQTRFF-GOEBONIOSA-N 393.396 0.548 5 50 GCBA N[C@@H]1CCC(=O)N[C@@H]1[C@@H]1CCCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C1 725373882 DVUBFGPTKHQSNY-XHBSWPGZSA-N 382.442 0.601 5 50 GCBA CCn1c(=N)c(C(=O)N2CCN(C)CC2)cc2c(=O)n3cccc(C)c3nc21 788815 SSJFRROAMNYQEL-UHFFFAOYSA-N 380.452 0.845 5 50 GCBA CC(=O)N=S1(=O)CCC2(CC1)CN(c1ncc([N+](=O)[O-])cc1CO)CCO2 2325784824 MEXFKPAOTYGHIJ-UHFFFAOYSA-N 398.441 0.866 5 50 GCBA COC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc([N+](=O)[O-])cc1 719642 NPDSZMARWCVHQD-CYBMUJFWSA-N 386.364 0.997 5 50 GCBA COc1cc(C(=O)N2CCN(C(=O)c3cocn3)CC2)cc([N+](=O)[O-])c1O 2325873077 YFWXKKVCKCPFNA-UHFFFAOYSA-N 376.325 0.895 5 50 GCBA CCn1c(=N)c(C(=O)NCCN2CCOCC2)cc2c(=O)n3ccccc3nc21 788790 WXQNARHFQBAFTE-UHFFFAOYSA-N 396.451 0.211 5 50 GCBA N=C(N)NCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)Nc1ccc([N+](=O)[O-])cc1 13543753 IUMFVSMNETWFNX-KBPBESRZSA-N 391.432 0.115 5 50 GCBA COc1nc(C)nc(NC(=O)NS(=O)(=O)Nc2cc([N+](=O)[O-])ccc2C)n1 2495763 FMPNTVCEPZIUET-UHFFFAOYSA-N 397.373 0.884 5 50 GCBA O=c1[nH]/c(=C/c2cccc([N+](=O)[O-])c2)c(=O)[nH]/c1=C/c1cccc([N+](=O)[O-])c1 4838704 PWNGPZUJGFNYEJ-KAVGSWPWSA-N 380.316 0.537 5 50 GCBA CCc1cc([N+](=O)[O-])c(NC[C@H](O)[C@@H](O)[C@H](O)CO)cc1Br 4760367 YGJQWVWPZJXXGY-YNEHKIRRSA-N 379.207 0.407 5 50 GCBA CCc1cc([N+](=O)[O-])c(NC[C@H](O)[C@H](O)[C@@H](O)CO)cc1Br 19878076 YGJQWVWPZJXXGY-AVGNSLFASA-N 379.207 0.407 5 50 GCBA NC(=O)[C@@H](NC(=O)Cn1cnc([N+](=O)[O-])c1)c1cccc(Br)c1 2325875290 MHQKYDJHYSOLQI-LBPRGKRZSA-N 382.174 0.897 5 50 GCBA C[S@](=O)c1ccc(SCC(=O)N[C@@H]2CCS(=O)(=O)C2)c([N+](=O)[O-])c1 22288846 HREUPMZUQWWNDI-XQHREBAHSA-N 392.480 0.728 5 50 GCBA COC(=O)c1cc2c(=O)n3ccccc3nc2n(CCCN2CCOCC2)c1=N 788686 DEYMGUNUMYASMF-UHFFFAOYSA-N 397.435 0.638 5 50 GCBA COCCNC(=S)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 2872535 UPGKNYYURUWJBC-UHFFFAOYSA-N 388.471 0.422 5 50 GCBA O=c1n(-c2ccccc2)c(=O)n2n1[C@H]1C[C@H]2[C@]2([N+](=O)[O-])[C@H]3C=C[C@@H](C3)[C@]12[N+](=O)[O-] 257356644 JMFCYNYWPPWWIP-NTFVHVPRSA-N 397.347 0.537 5 50 GCBA Cc1cc(NCC2(O)CCN(C(=O)[C@@H]3[C@H]4COC[C@H]43)CC2)ncc1[N+](=O)[O-] 1775990231 FBUOPHKJXTWXRG-VIKVFOODSA-N 376.413 0.956 5 50 GCBA O=C(C1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1)N1CCOCC1 953221 VDZQFGMREGOCOX-UHFFFAOYSA-N 383.426 0.854 5 50 GCBA O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)NC[C@H](C(=O)O)C1CCOCC1 263033742 VCYGFSNMHLMLQC-HNNXBMFYSA-N 393.396 0.958 5 50 GCBA Cn1ncc(I)c1C(=O)NCCn1cc([N+](=O)[O-])cn1 2770992 LZHMRVOGZDFNCZ-UHFFFAOYSA-N 390.141 0.559 5 50 GCBA NC(=O)[C@H](NC(=O)Cn1cnc([N+](=O)[O-])c1)c1cccc(Br)c1 2325875289 MHQKYDJHYSOLQI-GFCCVEGCSA-N 382.174 0.897 5 50 GCBA CCn1cc([N+](=O)[O-])c(C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(C)CS[C@H]23)n1 2739647 NGSKRILROMZBSL-NOZJJQNGSA-N 381.370 0.183 5 50 GCBA CC(=O)OC[C@@H](CO)NC(=O)[C@@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])c(C)c1 170614332 IULKXTZXEQTRFF-ZBFHGGJFSA-N 393.396 0.548 5 50 GCBA CCn1cc([N+](=O)[O-])c(C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(C)CS[C@@H]23)n1 2739649 NGSKRILROMZBSL-RNCFNFMXSA-N 381.370 0.183 5 50 GCBA NS(=O)(=O)c1ccc(CCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 9907370 PXPKAMHNNMNVRE-UHFFFAOYSA-N 385.423 0.763 5 50 GCBA Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(/C=C/c3nc(O)c([N+](=O)[O-])c(=O)[nH]3)cc21 12428002 HJCFSKSOGSILOO-ONEGZZNKSA-N 388.296 0.653 5 50 GCBA C[C@H]1CCCN(CN2C(=O)C3(OCC(CO)([N+](=O)[O-])CO3)c3ccccc32)C1 784125 RFUUEWFNHZZBRC-YCMKEVRSSA-N 391.424 0.930 5 50 GCBA COCCCNC(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 2864408 WSJYBNIVOMLXQZ-UHFFFAOYSA-N 375.403 0.522 5 50 GCBA CCCc1[nH]nc(C(=O)NC[C@@H](N2CCNCC2)C(F)(F)F)c1[N+](=O)[O-] 261681329 APALBKWEQNZDDU-SNVBAGLBSA-N 378.355 0.836 5 50 GCBA O=[N+]([O-])C1([N+](=O)[O-])CCC([N+](=O)[O-])([N+](=O)[O-])c2nn(-c3ccccc3)nc21 73351238 KGCOFTBOJHNAME-UHFFFAOYSA-N 379.245 0.474 5 50 GCBA O=C(C(=O)N1C[C@H]2CC(F)(F)[C@H]2C1)N1CCN(c2ccc([N+](=O)[O-])nc2)CC1 1875293219 HBDYCLRNBGCVOQ-YPMHNXCESA-N 395.366 0.752 5 50 GCBA CC(=O)N1CCN(c2ccc([N+](=O)[O-])c(NC(=O)CN3CCOCC3)c2)CC1 19593905 CVFPIEQCOABCCB-UHFFFAOYSA-N 391.428 0.534 5 50 GCBA CN1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)NC(=S)N(C)C3=O)[C@H]2C1 247963337 GFSNSRSUEWGIEA-DYVFJYSZSA-N 389.437 0.131 5 50 GCBA Cn1cc(S(=O)(=O)NCc2nc3ccc([N+](=O)[O-])cc3[nH]2)cc1C(N)=O 443970215 QSCCJBBSRZJQRI-UHFFFAOYSA-N 378.370 0.387 5 50 GCBA O=C(O)CSCC(=O)Nc1cc(SC[C@H](O)CO)cc([N+](=O)[O-])c1 2764957 DNLJOZRXEADLHG-SNVBAGLBSA-N 376.412 0.796 5 50 GCBA COC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1cccc([N+](=O)[O-])c1 951742 QBGQHFTWUZGLDO-CYBMUJFWSA-N 386.364 0.997 5 50 GCBA Cn1nc2c(c1C(=O)N[C@H]1[C@@H]3CN(c4ncc([N+](=O)[O-])c(N)n4)C[C@@H]31)CCC2 1775991906 OJTFWMDOZSRFFM-IWIIMEHWSA-N 384.400 0.054 5 50 GCBA C[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)NC[C@@H](C(=O)O)C1CCOCC1 262842138 CHKHUURALXAWCY-XHDPSFHLSA-N 393.396 0.957 5 50 GCBA Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)n(C)c1=O 851801 MQAWLTNHHQIMIB-UHFFFAOYSA-N 376.304 0.120 5 50 GCBA biogenic Cn1c(=O)c2c(nc(-n3ccnc3)n2Cc2ccc([N+](=O)[O-])cc2)n(C)c1=O 1171855 FXYBDJRODYEHMM-UHFFFAOYSA-N 381.352 0.576 5 50 GCBA COC[C@H](COCCCNC1=NS(=O)(=O)c2cc([N+](=O)[O-])ccc21)OC 15745618 NZJILIKUHKBSAA-GFCCVEGCSA-N 387.414 0.701 5 50 GCBA N[C@@H]1CCC(=O)N[C@H]1[C@@H]1CCCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C1 725373876 DVUBFGPTKHQSNY-HSMVNMDESA-N 382.442 0.601 5 50 GCBA O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1n[nH]cc1[N+](=O)[O-] 12649845 PKBADIHUFVNJEC-UHFFFAOYSA-N 381.370 0.591 5 50 GCBA COc1ccc(C(=O)C[C@@]2(O)C(=O)N(CC(N)=O)c3ccccc32)cc1[N+](=O)[O-] 3005137 OILMOWZKOWMEBL-IBGZPJMESA-N 399.359 0.896 5 50 GCBA C[C@H](NC(=O)c1ccco1)C(=O)NCCNc1ncnc2ccc([N+](=O)[O-])cc12 408515435 UWGWTDHPCYQALO-NSHDSACASA-N 398.379 1.478 5 50 GCBA O=C(O)CN1C(=O)[C@H]2[C@@H]3C[C@@H]([C@@H]4N=NN(c5ccc([N+](=O)[O-])cc5)[C@H]34)[C@H]2C1=O 245237977 AUBMHCNJNUOXBM-QPPDSGJXSA-N 385.336 0.855 5 50 GCBA O=C(c1ccc(-n2cncn2)c([N+](=O)[O-])c1)N1CCC[C@@H](N2CCNCC2=O)C1 375326935 GRQMMUYLZDZUJA-CQSZACIVSA-N 399.411 0.212 5 50 GCBA O=C(C(=O)N1C[C@@H]2CC(F)(F)[C@H]2C1)N1CCN(c2ccc([N+](=O)[O-])nc2)CC1 1875293216 HBDYCLRNBGCVOQ-AAEUAGOBSA-N 395.366 0.752 5 50 GCBA COc1ccc([N+](=O)[O-])cc1N(CC(=O)NC[C@@H]1CCCO1)S(C)(=O)=O 2872063 GMIIOHCQBJIGMI-LBPRGKRZSA-N 387.414 0.665 5 50 GCBA C[C@@H](OC(=O)N[C@@]1(C(=O)O)CO[C@H]2[C@H](C(=O)O)[C@@H]21)c1ccccc1[N+](=O)[O-] 100764984 AHJQYZMYVTZSGT-IODSXUMSSA-N 380.309 0.935 5 50 GCBA in-vitro CN1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])C2)CC1 19888964 BRYQUKNHXFIFCA-AWEZNQCLSA-N 396.469 0.770 5 50 GCBA CCOc1cc(/C=C/c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)ccc1OCC(N)=O 9234843 DXMKLFGKVCUAFE-GQCTYLIASA-N 376.325 0.817 5 50 GCBA CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCn3ncc([N+](=O)[O-])c3C)[C@H]2SC1 2785172 RUAXJPXALSLHRI-BXUZGUMPSA-N 395.397 0.248 5 50 GCBA C[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)NC[C@H](C(=O)O)C1CCOCC1 262842137 CHKHUURALXAWCY-NHYWBVRUSA-N 393.396 0.957 5 50 GCBA O=C(C(=O)N1C[C@H]2CC(F)(F)[C@@H]2C1)N1CCN(c2ccc([N+](=O)[O-])nc2)CC1 1875293217 HBDYCLRNBGCVOQ-DGCLKSJQSA-N 395.366 0.752 5 50 GCBA O=c1n(-c2ccccc2)c(=O)n2n1[C@H]1C[C@H]2[C@]2([N+](=O)[O-])[C@H]3C=C[C@@H](C3)[C@@]12[N+](=O)[O-] 257356645 JMFCYNYWPPWWIP-ZCKJBANESA-N 397.347 0.537 5 50 GCBA O=C(C(=O)N1C[C@@H]2[C@H](C1)CC2(F)F)N1CCN(c2ccc([N+](=O)[O-])nc2)CC1 1875293218 HBDYCLRNBGCVOQ-WCQYABFASA-N 395.366 0.752 5 50 GCBA CCc1cc([N+](=O)[O-])c(NC[C@H](O)[C@@H](O)[C@@H](O)CO)cc1Br 19878072 YGJQWVWPZJXXGY-RWMBFGLXSA-N 379.207 0.407 5 50 GCBA CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3c([N+](=O)[O-])c(C)nn3C)[C@@H]2SC1 2783726 QIVGICWXAQZMJD-UHLUBPPHSA-N 381.370 0.009 5 50 GCBA COc1ccc(S(=O)(=O)N2CCN(c3ncccn3)CC2)cc1[N+](=O)[O-] 9636990 GSIJBYRNIPLRPN-UHFFFAOYSA-N 379.398 0.904 5 50 GCBA COCCCNC(=O)c1cc2c(=O)n3ccccc3nc2n(CCCOC)c1=N 100627989 LJTCETKHJLAISR-UHFFFAOYSA-N 399.451 0.931 5 50 GCBA COCCOc1nc2n(n1)C[C@H](CC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)N2 1848442421 KANKDZSDGXRMOT-JTQLQIEISA-N 390.356 0.809 5 50 GCBA CC1(C)O[C@@H]2O[C@@H]([C@@H](O)CNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@@H](O)[C@@H]2O1 19891265 JOSZNIQNSXHFKQ-NDKCEZKHSA-N 385.329 0.513 5 50 GCBA CCOC(=O)c1sc(NC(=O)c2c(C)[nH]n3c([N+](=O)[O-])c(C)n[n+]23)nc1C 12413776 UAYCPYUYYZWHRP-UHFFFAOYSA-O 394.393 0.967 5 50 GCBA CN1C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCOC[C@H]32)C(=O)NC1=S 230027653 LUILEKXJTXCSRN-BLLLJJGKSA-N 376.394 0.216 5 50 GCBA C[C@@H](NC(=O)c1ccco1)C(=O)NCCNc1ncnc2ccc([N+](=O)[O-])cc12 408515434 UWGWTDHPCYQALO-LLVKDONJSA-N 398.379 1.478 5 50 GCBA CC(=O)N[C@@H]1[C@H](Oc2ccc([N+](=O)[O-])cc2)O[C@@H]2COC(C)(C)O[C@@H]2[C@H]1O 239274983 BAQKZBVEURTTFC-OLMNGRFOSA-N 382.369 0.716 5 50 GCBA COCCCNC(=O)c1cc2c(=O)n3ccccc3nc2n(CCOC)c1=N 100627903 JAVQIGGGXODZSE-UHFFFAOYSA-N 385.424 0.541 5 50 GCBA O=C(O)C1CCN(S(=O)(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)CC1 8857432 LQBGYLLHOHSCLO-UHFFFAOYSA-N 399.425 0.917 5 50 GCBA CN1CCN(S(=O)(=O)c2ccc(N3C[C@@H]4CC[C@H](C3)O4)c([N+](=O)[O-])c2)CC1 374094752 YHIQGWSMGADQTM-OKILXGFUSA-N 396.469 0.899 5 50 GCBA Cn1c(=O)c2c(nc(SCC(=O)c3ccc([N+](=O)[O-])cc3)n2C)n(C)c1=O 1066372 MZKIFZZUTISZMW-UHFFFAOYSA-N 389.393 0.854 5 50 GCBA biogenic CC(=O)N[C@@H]1[C@H](Oc2ccc([N+](=O)[O-])cc2)O[C@@H]2COC(C)(C)O[C@H]2[C@@H]1O 239274984 BAQKZBVEURTTFC-YIDVYQOGSA-N 382.369 0.716 5 50 GCBA CN1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)C2)CC1 19888960 RKJZILVKVRTAGN-AWEZNQCLSA-N 396.469 0.770 5 50 GCBA CN1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])C2)CC1 19888962 BRYQUKNHXFIFCA-CQSZACIVSA-N 396.469 0.770 5 50 GCBA O=C(NC[C@@H]1CN2CCN1CC2)[C@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])s1 178735038 ZGTWAZFUCMMJPI-CHWSQXEVSA-N 393.469 0.377 5 50 GCBA COC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccccc1[N+](=O)[O-] 951740 YTZLJJYBKMUINZ-CYBMUJFWSA-N 386.364 0.997 5 50 GCBA N[C@@H]1CCC(=O)N[C@@H]1[C@H]1CCCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C1 725373878 DVUBFGPTKHQSNY-HWWQOWPSSA-N 382.442 0.601 5 50 GCBA O=[N+]([O-])c1cnc2ccc(N[C@H]3CCN(S(=O)(=O)c4ccccc4)C3)nn12 377350032 HZXHXZWUGBHGIV-LBPRGKRZSA-N 388.409 1.513 5 50 GCBA O=C(NC[C@@H]1CN2CCN1CC2)[C@@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])s1 178735052 ZGTWAZFUCMMJPI-OLZOCXBDSA-N 393.469 0.377 5 50 GCBA CCCS(=O)(=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 1175895 PDHOEZXEVJTFJL-UHFFFAOYSA-N 377.444 0.641 5 50 GCBA Cc1cc(N2CCC([C@H](O)c3cn(C)c(=O)n(C)c3=O)CC2)ncc1[N+](=O)[O-] 366807020 ZUGFASLYZGDEJE-INIZCTEOSA-N 389.412 0.646 5 50 GCBA CC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)CCn3ncc([N+](=O)[O-])c3C)[C@@H]2SC1 17080788 RUAXJPXALSLHRI-FZMZJTMJSA-N 395.397 0.248 5 50 GCBA O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)NC[C@@H](C(=O)O)C1CCOCC1 263033743 VCYGFSNMHLMLQC-OAHLLOKOSA-N 393.396 0.958 5 50 GCBA COC(=O)c1cc([N+](=O)[O-])cc(Cl)c1NCCOCCS(N)(=O)=O 241693927 QIWKRMLUKQNKCY-UHFFFAOYSA-N 381.794 0.752 5 50 GCBA O=C(O)CC1(NC(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)CCOCC1 262427298 DLDHOPBNJNQOCT-UHFFFAOYSA-N 379.369 0.855 5 50 GCBA CC(C)NC(=O)c1cc(NC(=O)[C@@H](N)CCCNC(=N)N)ccc1[N+](=O)[O-] 95495917 PTPBTLIOTVKHRF-LBPRGKRZSA-N 379.421 0.262 5 50 GCBA in-vitro CCOC(=O)Cn1c(=O)c(F)cn(Cc2ccc(OC)c([N+](=O)[O-])c2)c1=O 4154653 INCMIGKZIPBKCH-UHFFFAOYSA-N 381.316 0.677 5 50 GCBA CCS(=O)(=O)N1CCN(CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])CC1 13960384 TURMNCJGTXWZAU-UHFFFAOYSA-N 386.430 0.509 5 50 GCBA NC1C[C@@H]2CS(=O)(=O)C[C@H](C1)C2NC(=O)CCNc1ccccc1[N+](=O)[O-] 374023170 MKROFFZEIBPGPC-JPZVUWATSA-N 396.469 0.664 5 50 GCBA O=C(c1c[nH]nc1[N+](=O)[O-])N1CCC(c2nccc(N3CCOCC3)n2)CC1 952891414 DPHBCXGLICEGGD-UHFFFAOYSA-N 387.400 0.964 5 50 GCBA CC[N+](C)(C)CCN1C(=O)[C@H]2C=C[C@H]1[C@H]1C=C[C@H]2N(CC[N+](C)(C)CC)C1=O 101042058 KYNXZIKQVNTKPY-JVSBHGNQSA-N 390.572 0.959 5 50 GCBA CC1(C)O[C@@H]2O[C@@H]([C@@H](O)CNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@H](O)[C@@H]2O1 25666703 JOSZNIQNSXHFKQ-PEDHHIEDSA-N 385.329 0.513 5 50 GCBA CC1CCN(CN2C(=O)C3(OCC(CO)([N+](=O)[O-])CO3)c3ccccc32)CC1 4558161 SAKBIDSEABOFDE-UHFFFAOYSA-N 391.424 0.930 5 50 GCBA Cn1cc([N+](=O)[O-])c(C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)n1 15931163 JZILAINBFVZBDN-UHFFFAOYSA-N 395.397 0.602 5 50 GCBA NS(=O)(=O)c1ccc(CCNS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 2856325 WEPOXLKVUHNMPB-UHFFFAOYSA-N 385.423 0.763 5 50 GCBA COC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1cccc([N+](=O)[O-])c1 951743 QBGQHFTWUZGLDO-ZDUSSCGKSA-N 386.364 0.997 5 50 GCBA CCN1CCN(c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)CC1 4499193 XJGUEAALTQQGLT-UHFFFAOYSA-N 384.458 0.758 5 50 GCBA CCN1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)N=C(O)N(C)C3=O)[C@H]2C1 245327315 OFMVHXRWZWKHGH-KDOFPFPSSA-N 387.396 0.560 5 50 GCBA NC(=O)c1ccc(C(F)(F)F)n(C[C@H](O)Cn2cc([N+](=O)[O-])cn2)c1=O 438781612 APSUMNPMPCJOCV-MRVPVSSYSA-N 375.263 0.132 5 50 GCBA