smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features O=C(Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccccc1 90649 FLNMOCZSRCFIKQ-UHFFFAOYSA-N 311.215 3.833 5 30 DHBC O=C(Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)c1ccccc1 71261562 MBAWLNDQCIIUGF-UHFFFAOYSA-N 310.231 3.866 5 30 DHBC O=[N+]([O-])c1cccc(-c2nnc(-c3cccc(Cl)c3)o2)c1 143436 QENDOSJKUCQXRO-UHFFFAOYSA-N 301.689 3.965 5 30 DHBC CCOC(=O)c1ccc(Oc2ccc(OC)cc2)c([N+](=O)[O-])c1 111654 VQQVVQPCDNRJBD-UHFFFAOYSA-N 317.297 3.572 5 30 DHBC Cc1coc2c1c(=O)oc(=O)c1c3c(ccc12)C(C)(C)CCC3 14724903 AZZOSPOHDDQAFO-UHFFFAOYSA-N 310.349 3.822 5 30 DHBC biogenic O=C(C[C@@H](C[N+](=O)[O-])c1ccc(Cl)cc1)c1ccccc1 3158500 ZJXBEVHOWHRAGL-AWEZNQCLSA-N 303.745 3.973 5 30 DHBC O=C(Oc1ccccc1)c1cc([N+](=O)[O-])c2ccccc2c1O 6115961 DMPUGHYNLCGVPX-UHFFFAOYSA-N 309.277 3.673 5 30 DHBC O=[N+]([O-])c1cccc(-c2cn3cc(C(F)(F)F)ccc3n2)c1 39325714 DXHISPCLDKHCSS-UHFFFAOYSA-N 307.231 3.928 5 30 DHBC Oc1ccc2ccc3c4c(cc5ccc1c2c53)[C@H](O)[C@@H](O)C=C4 31518092 OOAWJGIFGOEOFI-PXNSSMCTSA-N 302.329 3.711 5 30 DHBC Cn1cnc([N+](=O)[O-])c1SCc1csc2ccccc12 147030 AWMBILOWNJPWJL-UHFFFAOYSA-N 305.384 3.835 5 30 DHBC CC(C)(C)OC(=O)Nc1cccc([N+](=O)[O-])c1Br 199831960 YYABASCFCIBINY-UHFFFAOYSA-N 317.139 3.704 5 30 DHBC Cc1cc(NC(=O)c2cc3cccc([N+](=O)[O-])c3[nH]2)ccc1F 171584 LHPJNHRZXQJJRX-UHFFFAOYSA-N 313.288 3.776 5 30 DHBC O=[N+]([O-])c1ccc(Nc2cc(Cl)ccc2O)c([N+](=O)[O-])c1 33839078 NMDMHKVCPISZTF-UHFFFAOYSA-N 309.665 3.606 5 30 DHBC CC1(C)[C@H]2CC[C@](C)(C2)[C@H]1NC(=O)c1ccc([N+](=O)[O-])cc1 13464300 DCDQZYYZZXAUAQ-YLQAJVPDSA-N 302.374 3.539 5 30 DHBC CC1(C)[C@H]2CC[C@](C)(C2)[C@@H]1NC(=O)c1ccc([N+](=O)[O-])cc1 4321614 DCDQZYYZZXAUAQ-XGWLTEMNSA-N 302.374 3.539 5 30 DHBC O=[N+]([O-])c1cccc(-c2cn3cc(Br)sc3n2)c1 39325785 UYTNZUXJGMAMAD-UHFFFAOYSA-N 324.159 3.734 5 30 DHBC COc1cccc2c1O[C@H](c1ccc(F)cc1)C([N+](=O)[O-])=C2 103615 FGJUZEYOBVZJGV-OAHLLOKOSA-N 301.273 3.586 5 30 DHBC O=C(O)CCCCOc1ccc2oc3ccccc3c(=O)c2c1 4344168 ZCUWRMCUAYZEHP-UHFFFAOYSA-N 312.321 3.580 5 30 DHBC O=[N+]([O-])c1ccc(-c2cn3c(C(F)(F)F)cccc3n2)cc1 39325704 SNZQEQAVGRPDDK-UHFFFAOYSA-N 307.231 3.928 5 30 DHBC O=[N+]([O-])c1cnc2c(OCC(F)(F)F)cccc2c1Cl 98061844 KLIGYWONQCZRGU-UHFFFAOYSA-N 306.627 3.738 5 30 DHBC C[N+]1(CCC(O)(c2ccccc2)c2ccccc2)CCCCC1 33646921 IGBDCZKREZPWFR-UHFFFAOYSA-N 310.461 3.943 5 30 DHBC C[C@H]([C@H](Sc1ccccc1N)c1ccc(F)cc1)[N+](=O)[O-] 101699 IAUBGYJDSOMRFE-BMIGLBTASA-N 306.362 3.907 5 30 DHBC O=[N+]([O-])c1cccc(-c2cn3ccc(C(F)(F)F)cc3n2)c1 39325725 SAETVOZSUBWKHW-UHFFFAOYSA-N 307.231 3.928 5 30 DHBC O=[N+]([O-])c1c(SCCc2ccccc2)ccc2nsnc12 36049447 QMXQYCVSKADKIK-UHFFFAOYSA-N 317.395 3.934 5 30 DHBC O=C(O)CSCc1ccc2sc3ccccc3c(=O)c2c1 33607843 OAXDQBFKSFMEIN-UHFFFAOYSA-N 316.403 3.733 5 30 DHBC Cc1nn(C)c(Oc2c(Cl)cccc2Cl)c1[N+](=O)[O-] 79544 XIJROLSOFWZYBV-UHFFFAOYSA-N 302.117 3.736 5 30 DHBC O=[N+]([O-])c1cccc(-c2cn3cccc(C(F)(F)F)c3n2)c1 39325738 AOZPGZCBMGQPMP-UHFFFAOYSA-N 307.231 3.928 5 30 DHBC O=[N+]([O-])c1ccc(Sc2cccc(Cl)c2)c2nonc12 168612 RWTVQJMHWQOGAT-UHFFFAOYSA-N 307.718 3.936 5 30 DHBC O=[N+]([O-])c1ccc(-c2cn3cc(C(F)(F)F)ccc3n2)cc1 39325712 LXAVMQYMEPWKLH-UHFFFAOYSA-N 307.231 3.928 5 30 DHBC O=[N+]([O-])c1c(Nc2ccc(Cl)cc2)ccc2nsnc12 4361994 BYIHBVAMRMBZKL-UHFFFAOYSA-N 306.734 3.997 5 30 DHBC O=[N+]([O-])c1ccccc1-c1nnc(-c2ccc(Cl)cc2)o1 92296 VEPCHAOPRYVYNH-UHFFFAOYSA-N 301.689 3.965 5 30 DHBC O=C(C[C@H](C[N+](=O)[O-])c1ccc(Cl)cc1)c1ccccc1 172904 ZJXBEVHOWHRAGL-CQSZACIVSA-N 303.745 3.973 5 30 DHBC O=[N+]([O-])c1ccc(Oc2cc(Br)ccc2O)cc1 33608052 YMBWRALKQKZRIV-UHFFFAOYSA-N 310.103 3.855 5 30 DHBC O=[N+]([O-])c1cccc([C@@H](O)C=C(C(F)(F)F)C(F)(F)F)c1 1623531 IDDNADSOAFYBIV-QMMMGPOBSA-N 315.169 3.679 5 30 DHBC O=[N+]([O-])c1ccc(C(=C(Cl)Cl)c2ccc([N+](=O)[O-])o2)o1 1673095 SMWYXSPWUJLESN-UHFFFAOYSA-N 319.056 3.884 5 30 DHBC O=[N+]([O-])c1cccc(-c2cn3c(C(F)(F)F)cccc3n2)c1 39325706 PEJZEOLCHJSIPH-UHFFFAOYSA-N 307.231 3.928 5 30 DHBC O=C(OCc1cc(Cl)cc(Cl)c1)c1ccc([N+](=O)[O-])o1 115305 GSEVJWYZOJMBQY-UHFFFAOYSA-N 316.096 3.852 5 30 DHBC O=[N+]([O-])c1cccc(-c2noc(-c3c(F)cccc3F)n2)c1 150542 QPOAACJCNGJXGA-UHFFFAOYSA-N 303.224 3.590 5 30 DHBC CCOc1ccc2c(c1)nc1c3cccc4cccc(c(=O)n21)c43 238790518 AMHRQRWEKZYEGJ-UHFFFAOYSA-N 314.344 3.991 5 30 DHBC Cc1ccc(F)cc1NC(=O)C=Cc1cccc([N+](=O)[O-])c1 2265259417 FKRQBEONGGSIGU-UHFFFAOYSA-N 300.289 3.694 5 30 DHBC Cc1ccc(-c2csc(=N)n2-c2ccc([N+](=O)[O-])cc2)cc1 144128 LZHPWNBFIANKIT-UHFFFAOYSA-N 311.366 3.902 5 30 DHBC Cc1ccc(-c2cc([N+](=O)[O-])cc(-c3ccc(C)cn3)n2)nc1 238809044 IAPFAOGQYDCMKP-UHFFFAOYSA-N 306.325 3.731 5 30 DHBC O=[N+]([O-])c1ccc(-c2cn3ccc(C(F)(F)F)cc3n2)cc1 39325723 IJQQJMMEAPOYEJ-UHFFFAOYSA-N 307.231 3.928 5 30 DHBC CC1(C)[C@H]2CC[C@](C)(C2)[C@@H]1NC(=O)c1cccc([N+](=O)[O-])c1 4321611 XEVXXTKGYIQXJK-XGWLTEMNSA-N 302.374 3.539 5 30 DHBC CC1(C)[C@H]2CC[C@](C)(C2)[C@H]1NC(=O)c1cccc([N+](=O)[O-])c1 13464296 XEVXXTKGYIQXJK-YLQAJVPDSA-N 302.374 3.539 5 30 DHBC C[C@H]([C@@H](Sc1ccccc1N)c1ccc(F)cc1)[N+](=O)[O-] 101703 IAUBGYJDSOMRFE-MEBBXXQBSA-N 306.362 3.907 5 30 DHBC COc1cccc2c1O[C@@H](c1ccc(F)cc1)C([N+](=O)[O-])=C2 21981 FGJUZEYOBVZJGV-HNNXBMFYSA-N 301.273 3.586 5 30 DHBC O=[N+]([O-])c1ccc(-c2cn3ccc(Br)cc3n2)cc1 39325759 TZVTVSXWZFWAHH-UHFFFAOYSA-N 318.130 3.672 5 30 DHBC O=C(Nc1ccc(Cl)cc1)Nc1cc([N+](=O)[O-])ccc1O 75283484 FQLJFOIIQIGDFL-UHFFFAOYSA-N 307.693 3.598 5 30 DHBC O=[N+]([O-])c1ccc(CSc2nnc(-n3cccc3)s2)cc1 129133 DVYMIUOLWVRKPA-UHFFFAOYSA-N 318.383 3.529 5 30 DHBC Cc1ccc2c(C(=O)O)cc(-c3ccc([N+](=O)[O-])cc3)nc2c1 160872 JXIWXJLTZCAOFA-UHFFFAOYSA-N 308.293 3.817 5 30 DHBC O=C(OCc1ccc([N+](=O)[O-])cc1)c1ccc(F)c(Cl)c1 166390 YCSUFMRAQGECMF-UHFFFAOYSA-N 309.680 3.744 5 30 DHBC CC(C)(C)C(=O)OCc1nc(-c2ccc([N+](=O)[O-])cc2)cs1 76803 QRYZDZIALBKMGO-UHFFFAOYSA-N 320.370 3.808 5 30 DHBC COC(=O)c1ccc([N+](=O)[O-])c(Oc2ccc(Cl)cc2)c1 40435092 NAWNAXMDTDLJPC-UHFFFAOYSA-N 307.689 3.827 5 30 DHBC Oc1ccc2ccc3c4c(cc5ccc1c2c53)[C@@H](O)[C@H](O)C=C4 6094388 OOAWJGIFGOEOFI-YLJYHZDGSA-N 302.329 3.711 5 30 DHBC COc1cc2c3c(cc4c(OC)cccc4c3c1OC)NC2=O 14779300 DCWZBQMWCAMEEF-UHFFFAOYSA-N 309.321 3.585 5 30 DHBC biogenic O=[N+]([O-])C(Br)=CNc1ccc(Cl)cc1Cl 2265228137 DOUZCXRGEVCWJK-UHFFFAOYSA-N 311.950 3.876 5 30 DHBC O=[N+]([O-])c1ccc(-c2cn3cccc(C(F)(F)F)c3n2)cc1 39325734 ILGXVQCXGBJDOD-UHFFFAOYSA-N 307.231 3.928 5 30 DHBC O=C(NCc1cccc(Cl)c1)Nc1csc([N+](=O)[O-])c1 4389477 LXDBTZRVSBJRTP-UHFFFAOYSA-N 311.750 3.631 5 30 DHBC O=C(Nc1ccc(-c2cnco2)cc1)c1csc([N+](=O)[O-])c1 106277 VBWLNQTUSMLDOB-UHFFFAOYSA-N 315.310 3.564 5 30 DHBC C[C@@H]([C@@H](Sc1ccccc1N)c1ccc(F)cc1)[N+](=O)[O-] 101701 IAUBGYJDSOMRFE-ZUZCIYMTSA-N 306.362 3.907 5 30 DHBC CN1C(=O)C(=Cc2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc21 2265235843 SXNQYALCIJOYAW-UHFFFAOYSA-N 314.728 3.765 5 30 DHBC O=c1c2c(F)cccc2nc2sc3ccc(Cl)cc3n12 91468 GPWBEALTJDFRPS-UHFFFAOYSA-N 304.733 3.855 5 30 DHBC COC(=O)c1cnc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1 127680 NAYAHIXHOQSKND-UHFFFAOYSA-N 324.745 3.581 5 30 DHBC CCc1ccc(-c2cn3nc(Cl)ccc3n2)cc1[N+](=O)[O-] 200755083 XDDKCUNEMDDJMN-UHFFFAOYSA-N 302.721 3.520 5 30 DHBC Nc1ccccc1Sc1ncc([N+](=O)[O-])cc1C(F)(F)F 127760 XXVDRLDRZBXPGM-UHFFFAOYSA-N 315.276 3.742 5 30 DHBC O=[N+]([O-])c1ccc(-c2cn3c(Br)cccc3n2)cc1 39325774 CGZYETRIQIXGMV-UHFFFAOYSA-N 318.130 3.672 5 30 DHBC Cc1cc2nc(-c3cccc([N+](=O)[O-])c3)cc(C(F)(F)F)n2n1 171364 CFNFUPYNGAMFKE-UHFFFAOYSA-N 322.246 3.632 5 30 DHBC Nc1ccc2nc3c(Cl)c(Cl)c(=O)c(Cl)c-3oc2c1 5421072 IIZIRIMTACCCTC-UHFFFAOYSA-N 315.543 3.835 5 30 DHBC CCO[P@@](=O)(Oc1ccc([N+](=O)[O-])cc1)c1ccccc1 5862766 PDABPGQGULTJFY-OAQYLSRUSA-N 307.242 3.529 5 30 DHBC O=[N+]([O-])c1cccc([C@H](O)C=C(C(F)(F)F)C(F)(F)F)c1 2020709 IDDNADSOAFYBIV-MRVPVSSYSA-N 315.169 3.679 5 30 DHBC CCOC(=O)c1cc([N+](=O)[O-])ccc1Oc1cncc(Cl)c1 93086 VIAJAOPZUDYREP-UHFFFAOYSA-N 322.704 3.612 5 30 DHBC CC(C)(C)NC(=S)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 4299952 IFNCZAKCNJKLAU-UHFFFAOYSA-N 321.324 3.699 5 30 DHBC O=[N+]([O-])c1ccc(-c2cn3cc(Br)sc3n2)cc1 39325787 OGWPTVFNLPTRTL-UHFFFAOYSA-N 324.159 3.734 5 30 DHBC O=C(O)c1ccnc(-c2ccc(Cl)cc2Cl)c1[N+](=O)[O-] 2524994 FPPMBOPVLHHSNL-UHFFFAOYSA-N 313.096 3.662 5 30 DHBC Oc1ccc2ccc3c4c(cc5ccc1c2c53)[C@@H](O)[C@@H](O)C=C4 31518095 OOAWJGIFGOEOFI-FXAWDEMLSA-N 302.329 3.711 5 30 DHBC O=[N+]([O-])c1ccc(CSc2nccc(-c3ccco3)n2)cc1 172379 YPKIXFQJISPAIJ-UHFFFAOYSA-N 313.338 3.937 5 30 DHBC O=C(Nc1ccccc1[N+](=O)[O-])c1ccccc1C(F)(F)F 139675902 RZOIQEVCVXSDBD-UHFFFAOYSA-N 310.231 3.866 5 30 DHBC COC(=O)c1c(O)c2ccccc2c2oc(=O)c3ccccc3c12 44138647 LBJRDIOYUNBNMI-UHFFFAOYSA-N 320.300 3.592 5 30 DHBC O=[N+]([O-])c1cccc(-c2nnc(Cc3cc(F)cc(F)c3)o2)c1 112900 RAPNCQFMVANDKG-UHFFFAOYSA-N 317.251 3.514 5 30 DHBC COCc1ccc2c3c1cccc3c(=O)n1c3ccccc3nc21 38638537 MCSXTEUHUXINFC-UHFFFAOYSA-N 314.344 3.738 5 30 DHBC O=[N+]([O-])c1ccc(Sc2nc(Cl)ncc2Cl)cc1 93800414 CIDYHWHDLYGDDB-UHFFFAOYSA-N 302.142 3.843 5 30 DHBC C[C@@H]([C@H](Sc1ccccc1N)c1ccc(F)cc1)[N+](=O)[O-] 101697 IAUBGYJDSOMRFE-BONVTDFDSA-N 306.362 3.907 5 30 DHBC O=C(OCc1ccc(C(F)(F)F)cc1)c1ccc([N+](=O)[O-])o1 120479 XDNWFOXDIVRKCD-UHFFFAOYSA-N 315.203 3.564 5 30 DHBC O=C(C=Cc1cccc([N+](=O)[O-])c1)NCc1ccc(Cl)cc1 2265356131 HAIYIMXGZBLMBW-UHFFFAOYSA-N 316.744 3.578 5 30 DHBC Cc1ccc2c(C(=O)O)cc(-c3cccc([N+](=O)[O-])c3)nc2c1 160843 AYLAEIQNBKEOLF-UHFFFAOYSA-N 308.293 3.817 5 30 DHBC Oc1ccc2ccc3c4c(cc5ccc1c2c53)[C@H](O)[C@H](O)C=C4 31518089 OOAWJGIFGOEOFI-XLIONFOSSA-N 302.329 3.711 5 30 DHBC O=[N+]([O-])c1cccc(-c2noc(CSc3ccccc3)n2)c1 150601 NSQCQVPRLYXYEA-UHFFFAOYSA-N 313.338 3.937 5 30 DHBC CCO[P@](=O)(Oc1ccc([N+](=O)[O-])cc1)c1ccccc1 2530781 PDABPGQGULTJFY-NRFANRHFSA-N 307.242 3.529 5 30 DHBC Cc1ccc(CSc2ccc([N+](=O)[O-])c3nonc23)cc1 168603 NOHCHUOPLDKMBL-UHFFFAOYSA-N 301.327 3.732 5 30 DHBC O=[N+]([O-])c1ccc(-c2cn3cccc(Br)c3n2)cc1 39325756 OKRHUJHBEHYWIB-UHFFFAOYSA-N 318.130 3.672 5 30 DHBC Cc1cc2nc3c4ccccc4c(=N)cc-3oc2cc1N(C)C 4787551 OPTPPJUCEOZWOR-UHFFFAOYSA-N 303.365 3.940 5 30 DHBC O=[N+]([O-])c1ccc2c(c1)ncn2CCc1ccc(Cl)cc1 230466129 ALTUZMRLYYTGKB-UHFFFAOYSA-N 301.733 3.841 5 30 DHBC O=C(Nc1ccc(Cl)cc1)c1cc2cccc([N+](=O)[O-])c2[nH]1 114339 HAAKGZGPTZACGX-UHFFFAOYSA-N 315.716 3.982 5 30 DHBC