smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features c1ccc2c(-c3ccncc3)c3c(ccc4ccccc43)cc2c1 1692190 SIRKNAJVKKTKCE-UHFFFAOYSA-N 305.380 6.208 5 40 DKBB c1ccc2c(Cc3cccc4ccc5ccccc5c34)cccc2c1 1722304 ANICVGDABMUHPU-UHFFFAOYSA-N 318.419 6.737 5 40 DKBB c1ccc2c(-c3ccsc3)c3ccc4ccccc4c3cc2c1 1654294 HADNLXWWYPRWQK-UHFFFAOYSA-N 310.421 6.875 5 40 DKBB c1cc2ncc3ccc4ncc5ccc6ncc1c1c6c5c4c3c21 1776010793 LGVWRCSFKXLCJC-UHFFFAOYSA-N 303.324 5.104 5 40 DKBB O=c1c2cccc3sc4ccccc4nc(c4ccccc14)-c32 382920 CGFAYYILDWUUQV-UHFFFAOYSA-N 313.381 5.068 5 40 DKBB c1csc(-c2c3ccccc3cc3c2ccc2ccccc23)c1 1692188 NXIULGSJEKCCQX-UHFFFAOYSA-N 310.421 6.875 5 40 DKBB Cc1ccc2c(c1)c1nc3ccccc3nc1n2CCC(C)C 205539 BIGNYUSRAYJCBN-UHFFFAOYSA-N 303.409 5.092 5 40 DKBB CCCCc1c(Br)c2ccccc2c2ccccc12 3159170 YTTSZHZYUZCLSY-UHFFFAOYSA-N 313.238 6.098 5 40 DKBB CC(C)(C)c1cc(C(C)(C)C)c([N+](=O)[O-])c(C(C)(C)C)c1N 96316047 BVEKIKMJMRGPOF-UHFFFAOYSA-N 306.450 5.070 5 40 DKBB O=C(c1cc2ccccc2c2ccccc12)C(Cl)(Cl)Cl 575358778 CLCFILLSOXTUMX-UHFFFAOYSA-N 323.606 5.546 5 40 DKBB Cc1c(CN2CCCCC2)cc2c(ccc3ccccc32)c1C 2289163 VHNNRZGARZOBHK-UHFFFAOYSA-N 303.449 5.596 5 40 DKBB O=C(Cc1cccs1)c1c2ccccc2cc2ccccc12 575356916 MQRFDWAUYSUODZ-UHFFFAOYSA-N 302.398 5.480 5 40 DKBB CC[C@@H](C(=O)c1cc2ccccc2c2ccccc12)c1ccccc1 575358825 FFTIGUZVDMJPEH-LJQANCHMSA-N 324.423 6.370 5 40 DKBB c1ccc2c(c1)cc1ccc3cc4ccccc4c4nnc2c1c34 1661161 COEVWYGSNZUYPJ-UHFFFAOYSA-N 304.352 5.680 5 40 DKBB O=C(COc1ccccc1)c1cc2ccccc2c2ccccc12 575243116 RCBCPHFSNXBJMT-UHFFFAOYSA-N 312.368 5.255 5 40 DKBB C[C@@H](c1ccc(Cl)cc1)[N@+]1(C)SC(=S)C2=C1CCCC2 254403176 IOAUBFXICORTSF-VOJFVSQTSA-N 324.922 5.665 5 40 DKBB COc1ccc(OC)c2c1ccc1c(C)c3ccccc3c(C)c12 1644343 MAHXOZGHSVXBGT-UHFFFAOYSA-N 316.400 5.780 5 40 DKBB O=[N+]([O-])/C=C/c1c(-c2ccc3ccccc3c2)[nH]c2ccccc12 72440 HFTNZWSUCMVIGY-VAWYXSNFSA-N 314.344 5.236 5 40 DKBB C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@H]2[N+](=O)[O-] 4758553 NEHHFSVRZKWSKW-QAZMUZRASA-N 305.462 5.065 5 40 DKBB O=Cc1c2ccccc2c(Sc2ccccn2)c2ccccc12 165636 GCPMIFYULVSHGP-UHFFFAOYSA-N 315.397 5.352 5 40 DKBB CC(=O)Oc1c2ccccc2c(C)c2c1ccc1ccccc12 1600921 SJHNWSBLGIRSNG-UHFFFAOYSA-N 300.357 5.380 5 40 DKBB O=[N+]([O-])c1ccc(C(c2ccccc2)c2ccccc2)c(Cl)c1 6252043 KGWZPZPRVJARHU-UHFFFAOYSA-N 323.779 5.428 5 40 DKBB Cc1cc2nc3[nH]c4c(Cl)cc(Cl)cc4c3nc2cc1C 3954268 DWGCKULOBLPGAX-UHFFFAOYSA-N 316.191 5.188 5 40 DKBB in-vitro c1cnc2c(Oc3c4ccccc4nc4ccccc34)cccc2c1 5391061 XPPMLWJBHLQKOQ-UHFFFAOYSA-N 322.367 5.729 5 40 DKBB CC(C)(C)c1ccc(-c2c3ccccc3cc3ccccc23)cc1 104064113 CNRQPOCDGPMSBA-UHFFFAOYSA-N 310.440 6.958 5 40 DKBB CCC(CC)C(=O)Nc1cc(C)nc2c1ccc1ccccc12 40384442 NTTIVBUCOIJHNS-UHFFFAOYSA-N 306.409 5.071 5 40 DKBB C[N+](C)(C/C=C/c1ccccc1)Cc1cccc2ccccc12 2279316 CUEGWWBJKWSEKE-FMIVXFBMSA-N 302.441 5.130 5 40 DKBB O=c1oc2ccc3ccccc3c2cc1-c1c[nH]c2ccccc12 1614268 UIMQFVHMPFLJFS-UHFFFAOYSA-N 311.340 5.095 5 40 DKBB Oc1ccc2c(c1)oc1c(-c3ccccc3)c3ccccc3nc12 7719359 SCLAWFINDWXMKA-UHFFFAOYSA-N 311.340 5.507 5 40 DKBB C(=C/c1ccc2ccc3cccc4ccc1c2c34)\c1ccccc1 3167938 QFCCZMLMZPLKAQ-MDZDMXLPSA-N 304.392 6.754 5 40 DKBB CC[C@@H](C(=O)c1c2ccccc2cc2ccccc12)c1ccccc1 575356968 OYMIMHAIMFWXPV-HXUWFJFHSA-N 324.423 6.370 5 40 DKBB Cc1cc2c(c([N+](=O)[O-])c1)NC(C)(C)c1ssc(=S)c1-2 5003279 GVMOPZIRIUGAJQ-UHFFFAOYSA-N 324.452 5.083 5 40 DKBB C[N+]1(Cc2ccccc2)CCCC[C@@H]1c1c[nH]c2ccccc12 5535291 CASFNYGDAWOYFW-FKHAVUOCSA-N 305.445 5.040 5 40 DKBB Brc1cc2sc3ccccc3c2c2ccccc12 196714496 QVRGGAUEEZOTCD-UHFFFAOYSA-N 313.219 5.970 5 40 DKBB c1ccc(-[n+]2c3ccccc3cc3c4ccccc4ccc32)cc1 16491727 MGWRHTFELMZYEY-UHFFFAOYSA-N 306.388 5.423 5 40 DKBB CC(C)Cn1c2ccc(Cl)cc2c2nc3ccccc3nc21 553021 VNWVTAIKFAZHEC-UHFFFAOYSA-N 309.800 5.047 5 40 DKBB Cc1c2occ(C(C)(C)C)c2cc2c1oc(=O)c1ccccc12 489191 SORMBMFURSXPKY-UHFFFAOYSA-N 306.361 5.298 5 40 DKBB biogenic O=C(O)CCCCCC(=O)c1cc2ccccc2c2ccccc12 2580180 VBWYJGUMLKCFCY-UHFFFAOYSA-N 320.388 5.211 5 40 DKBB c1ccc2c(-c3nc4ccccc4s3)c3ccccc3cc2c1 196339307 SRVXSICXEFUSNO-UHFFFAOYSA-N 311.409 6.270 5 40 DKBB Cc1ccc2ccc3ccc4cccc(-c5ccccc5)c4c3c2c1 8383932 CDTGBPQEKGTURH-UHFFFAOYSA-N 318.419 7.122 5 40 DKBB CCCCCCn1c2ccc(C)cc2c2nc3ccccc3nc21 2201969 VGZGSQGKTNPDQF-UHFFFAOYSA-N 317.436 5.626 5 40 DKBB Nc1c(Br)c2c3ccccc3ccc2c2ccccc12 1574370 NICWWYCQUMQRRB-UHFFFAOYSA-N 322.205 5.491 5 40 DKBB O=C(O)c1cscc1-c1c2ccccc2cc2ccccc12 1763634 NLJOONPJBMFOKH-UHFFFAOYSA-N 304.370 5.420 5 40 DKBB O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1ccc(Cl)cc1 1601394 GZFYZMCWQKTEEW-UHFFFAOYSA-N 317.650 5.059 5 40 DKBB CCCC[N+](C)(CCCC)CCO[C@@H]1C[C@H]2CC[C@]1(C)C2(C)C 2290751 XFNHRHOOVQMBOI-SBHAEUEKSA-N 324.573 5.265 5 40 DKBB Cc1ccc2c(-c3cccc4ccccc34)c3ccccc3cc2c1 1654317 XRSHOKKAXMKQRY-UHFFFAOYSA-N 318.419 7.122 5 40 DKBB C[N@+]1(Cc2ccccc2)CCCC[C@@H]1c1c[nH]c2ccccc12 253589314 CASFNYGDAWOYFW-FYYLOGMGSA-N 305.445 5.040 5 40 DKBB Cc1cc([N+](=O)[O-])cc2nc(-c3cccc(Cl)c3Cl)oc12 226237149 SOBZPZUIYKTCMM-UHFFFAOYSA-N 323.135 5.018 5 40 DKBB C[C@@H]1CCc2c(c(-c3cccnc3)nc3ccc4ccccc4c23)C1 4618338 JYTZMRVABMZJQW-OAHLLOKOSA-N 324.427 5.575 5 40 DKBB O=[N+]([O-])c1ccc(/C=C/C=C/c2ccc(Cl)cc2Cl)cc1 16955633 MEJQVOQXTSNJPP-ZPUQHVIOSA-N 320.175 5.628 5 40 DKBB CC(C)(C)c1cc2cccc3cc(C(C)(C)C)c4ccc1n4c23 3847079 HADWNAVBEVHCPA-UHFFFAOYSA-N 303.449 6.279 5 40 DKBB biogenic Cc1c2cccc3ccc4c(C)c5cccc6ccc1c(c65)c4c32 2558820 OJWXYTCJBBNRNX-UHFFFAOYSA-N 304.392 6.945 5 40 DKBB CCCCCn1c2ccccc2c2c(C)c3ccccc3nc21 5261190 CMVSZYJAIONNBI-UHFFFAOYSA-N 302.421 5.841 5 40 DKBB CN(c1ccccc1)c1ccc(-c2ccc([N+](=O)[O-])cc2)s1 16188824 OLMVDHDDYSSZLM-UHFFFAOYSA-N 310.378 5.091 5 40 DKBB CC(C)Cc1c(Br)c2ccccc2c2ccccc12 3159169 SANZURPXJALTPD-UHFFFAOYSA-N 313.238 5.954 5 40 DKBB Brc1cccc2c1ccc1c3ccccc3ccc21 85221313 XTEJECVXNAQIDF-UHFFFAOYSA-N 307.190 5.909 5 40 DKBB C[C@@H]1CC(C)(C)n2cc(-c3ccc([N+](=O)[O-])cc3)c3cccc1c32 503584 CDJZBNLNZJQXBJ-CYBMUJFWSA-N 320.392 5.459 5 40 DKBB C[C@@H](c1ccc(Cl)cc1)[N+]1(C)SC(=S)C2=C1CCCC2 5515677 IOAUBFXICORTSF-FAQQKDIKSA-N 324.922 5.665 5 40 DKBB CC(C)(C)c1cc(-c2ccccc2)c2cc([N+](=O)[O-])ccc2n1 6503616 NUHRDZXLVDGWCH-UHFFFAOYSA-N 306.365 5.108 5 40 DKBB C[C@H](c1ccc(Cl)cc1)[N@+]1(C)SC(=S)C2=C1CCCC2 254403177 IOAUBFXICORTSF-ZMZPIMSZSA-N 324.922 5.665 5 40 DKBB C[C@]12CC[C@H]3[C@@H](CC[C@H]4CCCC[C@]34C)[C@@H]1CC[C@@H]2[N+](=O)[O-] 4758245 NEHHFSVRZKWSKW-KYQPOWKGSA-N 305.462 5.065 5 40 DKBB in-vitro Cc1cc(Nc2ccccc2C)c2c([N+](=O)[O-])c(C)cc(C)c2n1 349821 BIYVQRNMYMILKT-UHFFFAOYSA-N 321.380 5.120 5 40 DKBB CC1=C(c2ccccc2)[N@@+](C)(C2CCCCC2)SC1=S 254594912 ZNWFECPDARROOZ-GOSISDBHSA-N 304.504 5.186 5 40 DKBB CCCCCn1c2ccc(C)cc2c2nc3ccccc3nc21 2201216 JZNDYGXYVIPJSM-UHFFFAOYSA-N 303.409 5.236 5 40 DKBB O=[N+]([O-])c1ccc(Cl)cc1Sc1nc2ccccc2s1 179723 FKAWEPWMMORCEJ-UHFFFAOYSA-N 322.798 5.009 5 40 DKBB C[N@+]1(Cc2ccccc2)CCCC[C@H]1c1c[nH]c2ccccc12 253589320 CASFNYGDAWOYFW-JTHBVZDNSA-N 305.445 5.040 5 40 DKBB CC1=CC(C)(C)N(Cc2ccc([N+](=O)[O-])cc2)c2c(C)cccc21 348410 YXVDQWRSSLTOHS-UHFFFAOYSA-N 322.408 5.105 5 40 DKBB CCCCSc1nnc2c3ccccc3c3ccccc3c2n1 2117914 WZXIASUBLSIOAC-UHFFFAOYSA-N 319.433 5.223 5 40 DKBB CCCC[N+](C)(CCCC)CCO[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C 100731044 XFNHRHOOVQMBOI-SFHLNBCPSA-N 324.573 5.265 5 40 DKBB Cc1cc(-c2cccc3ccccc23)nc2c1ccc1ccccc12 13284357 BVCDSIPRPTXSIP-UHFFFAOYSA-N 319.407 6.517 5 40 DKBB O=C(c1c2ccccc2cc2ccccc12)C(F)(F)C(F)(F)F 575242913 XFUZXIOBRJBLFD-UHFFFAOYSA-N 324.248 5.373 5 40 DKBB Cc1cc([C@@H](O)CN(C)C)cc2c1ccc1cc(C(C)C)ccc12 1644115 VVDKHDUSICKBSW-QFIPXVFZSA-N 321.464 5.020 5 40 DKBB c1ccc2cc(-c3c4ccccc4cc4ccccc34)ccc2c1 1654309 MFDORGWIGJJZEQ-UHFFFAOYSA-N 304.392 6.813 5 40 DKBB in-vitro c1ccc(-c2cc3ccc4ccccc4c3c3ccccc23)cc1 2077600 RTRKFUCSTCKUEC-UHFFFAOYSA-N 304.392 6.813 5 40 DKBB c1ccc2c(-c3nc4ccccc4c4ccccc34)nccc2c1 13207847 WZBVQHVFHXVYGH-UHFFFAOYSA-N 306.368 5.603 5 40 DKBB O=[N+]([O-])c1cccc(-c2csc(-c3ccccc3Cl)n2)c1 96584294 XQLGUAQDWRMXPQ-UHFFFAOYSA-N 316.769 5.039 5 40 DKBB CCCc1c2ccccc2c(CCC)c2c1ccc1ccccc12 1661384 OAMVADPEJQOJMX-UHFFFAOYSA-N 312.456 7.051 5 40 DKBB O=[N+]([O-])C1=C(c2ccccc2)SC=C(c2ccccc2)S1 1675853 FFCLAVOZKABAOD-UHFFFAOYSA-N 313.403 5.068 5 40 DKBB COc1ccc2cccc3c4cccc5ccc(OC)c(c1c23)c54 1628351 JBHZYRIROQEOFM-UHFFFAOYSA-N 312.368 5.754 5 40 DKBB O=[N+]([O-])c1ccc(C(Cl)(c2ccccc2)c2ccccc2)cc1 91689933 UUPIKHFEQCQMCV-UHFFFAOYSA-N 323.779 5.126 5 40 DKBB Cc1ccc(Sc2cc(Cl)c(Cl)cc2[N+](=O)[O-])cc1 152626 SRWOIDYSBQOPDU-UHFFFAOYSA-N 314.193 5.361 5 40 DKBB O=[N+]([O-])c1ccc(Oc2cccc(Cl)c2)c(C(F)(F)F)c1 1711048 VHTGVJTVMJMPNL-UHFFFAOYSA-N 317.650 5.059 5 40 DKBB Clc1cc(Cl)c2c(c1)nc(Cl)c1cc(Cl)ccc12 1723764 NAKWNXRTBDMGTM-UHFFFAOYSA-N 317.002 6.002 5 40 DKBB c1ccc(-c2csc3c4ccccc4c4ccccc4[n+]23)cc1 1653696 FWFOTZNMZIOPMK-UHFFFAOYSA-N 312.417 5.460 5 40 DKBB Cc1ccc2[nH]c3nc4c(C)cccc4c(-c4ccccc4)c3c2c1 3850848 ITLGIGITOMQJKY-UHFFFAOYSA-N 322.411 6.153 5 40 DKBB Cc1ccccc1-c1nc2ccc3ccccc3c2c2c1CCCC2 2057222 ANUVQRYFJVGBQK-UHFFFAOYSA-N 323.439 6.242 5 40 DKBB CCCC[N+](C)(CCCC)CCO[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C 2290753 XFNHRHOOVQMBOI-QKNQBKEWSA-N 324.573 5.265 5 40 DKBB CCc1cc2cc3cc4ccccc4cc3cc2cc(CC)c1=O 3847108 UZGVMTOTVHAHCF-UHFFFAOYSA-N 312.412 5.631 5 40 DKBB biogenic CC1=C(C)[N@+](C)(Cc2ccccc2)c2ccc3ccccc3c21 245204852 IDRQVNHQOOHUTC-QHCPKHFHSA-N 300.425 5.742 5 40 DKBB CC1=C(c2ccccc2)[N@+](C)(C2CCCCC2)SC1=S 254594914 ZNWFECPDARROOZ-SFHVURJKSA-N 304.504 5.186 5 40 DKBB O=[N+]([O-])c1cccc(/C=C/C=C\c2ccc(Cl)c(Cl)c2)c1 17025557 PERZFRIHAJEHKJ-IKENXXAYSA-N 320.175 5.628 5 40 DKBB CC[C@H](C(=O)c1cc2ccccc2c2ccccc12)c1ccccc1 575358823 FFTIGUZVDMJPEH-IBGZPJMESA-N 324.423 6.370 5 40 DKBB CCCC[C@@H](CC)C(=O)c1c2ccccc2cc2ccccc12 575357032 RSEKYBLVAJYJKW-MRXNPFEDSA-N 304.433 6.392 5 40 DKBB O=[N+]([O-])c1cccc(/C=C/C=C/c2ccc(Cl)c(Cl)c2)c1 1746177 PERZFRIHAJEHKJ-GRSRPBPQSA-N 320.175 5.628 5 40 DKBB O=C(c1c2oc3ccccc3cc-2c2ccccc12)C(F)(F)F 3126150 PZRKIIYCVDAVEA-UHFFFAOYSA-N 314.262 5.436 5 40 DKBB Nc1ccc(Sc2c3ccccc3nc3ccccc23)cc1 5594129 JYBPGFSVVDVWIC-UHFFFAOYSA-N 302.402 5.121 5 40 DKBB O=c1c2ccccc2sc2c(Cl)cc(Cl)c(Cl)c12 4128065 SPJJTQPPZQSFRU-UHFFFAOYSA-N 315.608 5.375 5 40 DKBB c1ccc2c(c1)cc1ccc3cc4ccccc4c4ccc2c1c34 1562131 TUGYIJVAYAHHHM-UHFFFAOYSA-N 302.376 6.890 5 40 DKBB in-vitro C[N+]1(C)CC[C@@H]2c3ccccc3Sc3ccc(Cl)cc3[C@@H]21 2032268 IDACGEVKHXFPBN-RDTXWAMCSA-N 316.877 5.110 5 40 DKBB C[N+]1(C)CC[C@@H]2c3ccccc3Sc3ccc(Cl)cc3[C@H]21 2032271 IDACGEVKHXFPBN-KDOFPFPSSA-N 316.877 5.110 5 40 DKBB CCCCn1c2ccc(Cl)cc2c2nc3ccccc3nc21 2205450 XEIHYJNTYFLPPS-UHFFFAOYSA-N 309.800 5.191 5 40 DKBB c1csc(-c2c3ccccc3cc3ccc4ccccc4c23)c1 1654293 RQURPFUQOGTHLK-UHFFFAOYSA-N 310.421 6.875 5 40 DKBB c1ccc2cc3cc(-c4cccc5ccccc45)ccc3cc2c1 68562976 HHGYUTVPDDPBPJ-UHFFFAOYSA-N 304.392 6.813 5 40 DKBB Cc1cc(NC(=O)c2cccs2)c2ccc3ccccc3c2n1 40384421 ACHOOBLZFLIIJI-UHFFFAOYSA-N 318.401 5.010 5 40 DKBB COC(=O)c1cc2ccc(C)cc2c2c1ccc1ccccc12 1000269 JSHRZHIFUYAVPH-UHFFFAOYSA-N 300.357 5.241 5 40 DKBB c1cc[n+](Cc2c3ccccc3cc3c2ccc2ccccc23)cc1 1664715 HZJGXVNPXWIVSE-UHFFFAOYSA-N 320.415 5.482 5 40 DKBB C[N+]1(C)CC[C@H]2c3ccccc3Sc3ccc(Cl)cc3[C@@H]21 2032264 IDACGEVKHXFPBN-KBXCAEBGSA-N 316.877 5.110 5 40 DKBB CCCCCc1nc2ccc3ccccc3c2cc1CCCC 2132525 AUFZRIJIGQUPDT-UHFFFAOYSA-N 305.465 6.463 5 40 DKBB biogenic O=[N+]([O-])c1ccccc1Oc1cc(Cl)c(Cl)cc1Cl 1707584 JCXKLTSJTFQHCS-UHFFFAOYSA-N 318.543 5.347 5 40 DKBB O=[N+]([O-])c1ccc(Nc2ccc(Oc3ccccc3)cc2)cc1 1775971554 UPRPLNSJXMOFHM-UHFFFAOYSA-N 306.321 5.131 5 40 DKBB c1cncc(-c2c3ccccc3cc3ccc4ccccc4c23)c1 1692189 HZWIBXVAIREGQF-UHFFFAOYSA-N 305.380 6.208 5 40 DKBB Cc1cc([N+](=O)[O-])cc2nc(-c3cc(Cl)ccc3Cl)oc12 73639478 KGLLOJUEQXUALO-UHFFFAOYSA-N 323.135 5.018 5 40 DKBB CC[N+]1(CC)Cc2cc3ccccc3c(-c3ccccc3)c2C1 1244188 GQVIAIRMUJJFBM-UHFFFAOYSA-N 302.441 5.377 5 40 DKBB c1ccc(-c2cccc3c4ccccc4c4ccccc4c23)cc1 2077509 PCGQOYPJAJECND-UHFFFAOYSA-N 304.392 6.813 5 40 DKBB C[C@@H](CC(=O)c1cc2ccccc2c2ccccc12)CC(C)(C)C 575359019 OOVYYSTXERZJOE-INIZCTEOSA-N 318.460 6.638 5 40 DKBB CC(C)(C)c1ccc(CNc2cc(Cl)ccc2[N+](=O)[O-])cc1 4512926 DYTPNOSLKXGPGG-UHFFFAOYSA-N 318.804 5.158 5 40 DKBB Cc1cc([N+](=O)[O-])cc2nc(-c3ccc(C(C)(C)C)cc3)oc12 73639258 FCYJEZXIERJUSB-UHFFFAOYSA-N 310.353 5.009 5 40 DKBB c1ccc(-c2c3ccccc3cc3c2ccc2ccccc23)cc1 1592136 NIWWGKJSNARDQW-UHFFFAOYSA-N 304.392 6.813 5 40 DKBB Cn1cc(-c2c3ccccc3nc3ccccc23)c2ccccc21 4718575 SIRABNIMZLVSGF-UHFFFAOYSA-N 308.384 5.547 5 40 DKBB CCC[N+]12CCC(CC1)C(=C(c1ccccc1)c1ccccc1)C2 1307856 KHRUJQGSFBGEOZ-UHFFFAOYSA-N 318.484 5.139 5 40 DKBB Clc1ccc2c(c1)c(Cl)nc1cc(Cl)c(Cl)cc12 1721137 GQAQDPFUALRTAP-UHFFFAOYSA-N 317.002 6.002 5 40 DKBB Cc1cc(C(C)(C)C)cc(C)c1COc1ccc([N+](=O)[O-])cc1 6124273 VWCJGQSFHSAVKF-UHFFFAOYSA-N 313.397 5.088 5 40 DKBB C[C@@H]1CCc2c(c(-c3ccccc3)nc3ccc4ccccc4c23)C1 3633815 HVYQQNMRJAMEQW-MRXNPFEDSA-N 323.439 6.180 5 40 DKBB c1ccc(-c2c3ccccc3cc3ccc4ccccc4c23)nc1 13284232 DIEOMXMIVKMCJT-UHFFFAOYSA-N 305.380 6.208 5 40 DKBB O=[N+]([O-])c1cc(N(c2ccccc2)c2ccccc2)ccc1Cl 1686661 HMMFXIQLGCHNGE-UHFFFAOYSA-N 324.767 5.718 5 40 DKBB O=[N+]([O-])c1cccc(/C=C\C=C\c2ccc(Cl)c(Cl)c2)c1 17025555 PERZFRIHAJEHKJ-AGRHYVPTSA-N 320.175 5.628 5 40 DKBB O=[N+]([O-])c1cccc(-c2ccc(-c3nc4ccccc4s3)o2)c1 5876816 CKPDISQPBTUYSR-UHFFFAOYSA-N 322.345 5.132 5 40 DKBB c1ccc2c(c1)ccc1c3ccc(c12)CCc1ccc(cc1)CC3 68568375 LHDBQVBMAZCBBR-UHFFFAOYSA-N 308.424 5.877 5 40 DKBB Cc1c(O)ccc2c1oc1c(C(C)C)c3cnn(C(C)C)c3nc12 96114826 YETIKHUXLYHGNC-UHFFFAOYSA-N 323.396 5.049 5 40 DKBB biogenic CC(=O)OCc1ccc2c3cccc4cccc(c5cccc1c52)c43 1889298577 TXZXTHWIFSBASJ-UHFFFAOYSA-N 324.379 5.800 5 40 DKBB Cc1ccccc1-c1c2ccccc2cc2c1ccc1ccccc12 1592137 ROUOPVUWGFHZKF-UHFFFAOYSA-N 318.419 7.122 5 40 DKBB Cc1cc(Nc2ccc(Cl)cc2)c2ccc3ccccc3c2n1 5721949 GYVADWYDAKHFPA-UHFFFAOYSA-N 318.807 6.093 5 40 DKBB c1ccc2c(-c3ccsc3)c3c(ccc4ccccc43)cc2c1 1654295 FJWVAKJBVCNSHF-UHFFFAOYSA-N 310.421 6.875 5 40 DKBB in-vivo Cc1ccc(-c2csc(/C=C/c3ccccc3[N+](=O)[O-])n2)cc1 5444360 JXHORMPCDSDXGX-ZHACJKMWSA-N 322.389 5.197 5 40 DKBB Cc1cc(C)cc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 1689069 KZAWHUHIYIBPLI-UHFFFAOYSA-N 311.259 5.023 5 40 DKBB c1csc(-c2nc3ccc4ccccc4c3c3c2CCC3)c1 1064871 YXIMPXPABJHMMS-UHFFFAOYSA-N 301.414 5.605 5 40 DKBB C[C@]12CCCC[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@H]2[N+](=O)[O-] 118926702 NEHHFSVRZKWSKW-SLMGBJJTSA-N 305.462 5.065 5 40 DKBB CCCCC1(CCCC)c2ccccc2-c2ccc([N+](=O)[O-])cc21 139772867 VCPWFFATCCGJFR-UHFFFAOYSA-N 323.436 6.242 5 40 DKBB O=[N+]([O-])c1ccc(Oc2cccc(C(F)(F)F)c2)c(Cl)c1 1685957 CKJFVJCOFJYOOX-UHFFFAOYSA-N 317.650 5.059 5 40 DKBB CCCC[N+](C)(CCCC)CCO[C@H]1C[C@H]2CC[C@@]1(C)C2(C)C 100731041 XFNHRHOOVQMBOI-SVFBPWRDSA-N 324.573 5.265 5 40 DKBB C[C@H](c1ccc(Cl)cc1)[N@@+]1(C)SC(=S)C2=C1CCCC2 254403170 IOAUBFXICORTSF-ADLMAVQZSA-N 324.922 5.665 5 40 DKBB Oc1ccccc1-c1nc2c3ccccc3c3ccccc3c2[nH]1 13130018 USJRSBYEUBALIV-UHFFFAOYSA-N 310.356 5.242 5 40 DKBB O=[N+]([O-])c1ccc2nc(-c3ccco3)cc(-c3ccccc3)c2c1 69701179 PXORUCDKQUPPKX-UHFFFAOYSA-N 316.316 5.070 5 40 DKBB C[C@]12CCCC[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@H]2[N+](=O)[O-] 118926697 NEHHFSVRZKWSKW-LOVVWNRFSA-N 305.462 5.065 5 40 DKBB c1ccc2nc(-c3ccc4c(ccc5ccccc54)n3)ccc2c1 2446917 UONJACGAZLPGCQ-UHFFFAOYSA-N 306.368 5.603 5 40 DKBB O=C(COc1ccccc1)c1c2ccccc2cc2ccccc12 575242627 ABGVWSLBSCCXSA-UHFFFAOYSA-N 312.368 5.255 5 40 DKBB C[C@H]1CC(C)(C)n2cc(-c3ccc([N+](=O)[O-])cc3)c3cccc1c32 503583 CDJZBNLNZJQXBJ-ZDUSSCGKSA-N 320.392 5.459 5 40 DKBB CC(C)CCn1c2ccc(Cl)cc2c2nc3ccccc3nc21 553000 ADEZAHIVOYUECH-UHFFFAOYSA-N 323.827 5.437 5 40 DKBB Cc1ccc(-c2csc(-c3sccc3C)n2)cc1[N+](=O)[O-] 28334365 NCCRVIHZBSBZCP-UHFFFAOYSA-N 316.407 5.064 5 40 DKBB Clc1ccc2c(Cl)c3cc4c5c(cccc5c3nc2c1)CC4 4671098 JKIDIQNLDCNONQ-UHFFFAOYSA-N 324.210 5.947 5 40 DKBB Cc1cc(C)c(Nc2nc3ccccc3c3ccccc23)c(C)c1 5848264 SIIOSTIPMWQFGW-UHFFFAOYSA-N 312.416 6.057 5 40 DKBB c1ccc2c(CNc3nc4ccccc4[nH]3)c3ccccc3cc2c1 4613349 QSMXDVNPILOGTF-UHFFFAOYSA-N 323.399 5.481 5 40 DKBB C[C@@H](Sc1nc2ccc([N+](=O)[O-])cc2s1)c1ccccc1 41107659 AVBIFYDFBKUEQA-SNVBAGLBSA-N 316.407 5.058 5 40 DKBB CC(C)c1ccc(/C=C/c2nc3cc([N+](=O)[O-])ccc3s2)cc1 5560324 IHEZFKNLZAGIFS-BJMVGYQFSA-N 324.405 5.498 5 40 DKBB CC[C@H](C(c1ccc(Cl)cc1)c1ccc(Cl)cc1)[N+](=O)[O-] 1648343 SXLBEAVIHFLZQB-OAHLLOKOSA-N 324.207 5.181 5 40 DKBB O=[N+]([O-])c1cc(Cl)ccc1Sc1nc2ccccc2s1 480076 BETCYKAMUDIKMX-UHFFFAOYSA-N 322.798 5.009 5 40 DKBB Cc1c2ccccc2cc2c1ccc1c(Br)cccc12 1722253 FVJDXDLHPOTFLL-UHFFFAOYSA-N 321.217 6.217 5 40 DKBB CC(=O)OCc1c2ccccc2cc2c1ccc1ccccc12 5438083 TUXPBTQUURFHPD-UHFFFAOYSA-N 300.357 5.209 5 40 DKBB in-vitro CCCCCC(=O)Nc1cc(C)nc2c1ccc1ccccc12 40384485 BIJLHWGAXXOJIC-UHFFFAOYSA-N 306.409 5.215 5 40 DKBB Clc1ccc(/C=C/c2cc3ccccc3c3ccccc23)cc1 3167924 JZELZAMODAMRPK-FMIVXFBMSA-N 314.815 6.817 5 40 DKBB Brc1ccc2nc3c(cc2c1)sc1ccccc13 349617 QWBKNFBZRLPPPL-UHFFFAOYSA-N 314.207 5.365 5 40 DKBB Cc1ccc(N(c2ccc(C)cc2)c2ccc([N+](=O)[O-])cc2)cc1 39190901 QQPWXACSUPBIDW-UHFFFAOYSA-N 318.376 5.681 5 40 DKBB O=C(Nc1ccccc1)Nc1cc2ccccc2c2ccccc12 1671036 DPNNZUSPROJPBU-UHFFFAOYSA-N 312.372 5.637 5 40 DKBB C[C@@H](CC(=O)c1c2ccccc2cc2ccccc12)CC(C)(C)C 575356993 RDUYVAVGNHZDJE-INIZCTEOSA-N 318.460 6.638 5 40 DKBB Clc1ccc2nc3c4ccccc4c4ccccc4c3nc2n1 343657 PAQPLYYGEOOHGY-UHFFFAOYSA-N 315.763 5.138 5 40 DKBB c1ccc(C(=C2CCC2)c2c3ccccc3cc3ccccc23)cc1 1579020 ITJVNKCQDOLTDV-UHFFFAOYSA-N 320.435 6.979 5 40 DKBB O=[N+]([O-])c1ccc2sc(-c3nc4ccccc4s3)cc2c1 2476007 YQCYKUBETJBOCJ-UHFFFAOYSA-N 312.375 5.086 5 40 DKBB O=[N+]([O-])c1ccc(Oc2c3ccccc3nc3ccccc23)cc1 5594128 UPDODHLUWLMAIB-UHFFFAOYSA-N 316.316 5.089 5 40 DKBB CC(=O)Nc1c(Cl)c2c3ccccc3ccc2c2ccccc12 1574369 HMCTWHXLDIZWDR-UHFFFAOYSA-N 319.791 5.758 5 40 DKBB C1=Cc2ccc(o2)-c2ccc(o2)C=Cc2ccc(o2)-c2ccc1o2 3847134 IOYARMIWXARBKW-UHFFFAOYSA-N 316.312 6.047 5 40 DKBB biogenic O=[N+]([O-])c1ccc(Sc2ccc(Cl)cc2)c(Cl)c1 1038888 TXJVEYALFAFVEN-UHFFFAOYSA-N 300.166 5.053 5 40 DKBB Cc1ccc2ccccc2c1C[N+](C)(C)C/C=C\c1ccccc1 5364197 BRIZLTKAQJWMFR-XFXZXTDPSA-N 316.468 5.438 5 40 DKBB O=c1cc(CSC2CCCC2)c2c(ccc3ccccc32)o1 4877126 HXBRFWNESFNDTM-UHFFFAOYSA-N 310.418 5.122 5 40 DKBB Cc1cccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1C 1689778 QRGDFKZRAOVXNV-UHFFFAOYSA-N 311.259 5.023 5 40 DKBB c1ccc(-c2c3c(cc4ccccc24)C[N+]2(CCCCC2)C3)cc1 1800989 ZGXXVOZJRYABAE-UHFFFAOYSA-N 314.452 5.521 5 40 DKBB CCn1c(-c2ccco2)nc2c3ccccc3c3ccccc3c21 52656 MBCGASURZQROQM-UHFFFAOYSA-N 312.372 5.623 5 40 DKBB CC[N+](CC)(CC)CCCCCCCC[N+](CC)(CC)CC 5063741 UVBQZPGBZPPXGK-UHFFFAOYSA-N 314.602 5.080 5 40 DKBB O=[N+]([O-])c1cccc(-c2cccc3oc(-c4ccccc4)cc23)c1 22015780 XONORTLPNMEOPB-UHFFFAOYSA-N 315.328 5.675 5 40 DKBB CCC(=O)c1ccc2cc(Br)c3ccccc3c2c1 1593466 FKKJYBUGOYZQBZ-UHFFFAOYSA-N 313.194 5.348 5 40 DKBB CSc1ccc(/C=C/c2ccc3cccc([N+](=O)[O-])c3n2)cc1 5155778 XQHIBZNGRRSJRF-WEVVVXLNSA-N 322.389 5.035 5 40 DKBB CC[N+](CC)(CC)CCOc1ccc(/C=C\c2ccccc2)cc1 7999083 YIMFXBPXUPTIEJ-SEYXRHQNSA-N 324.488 5.112 5 40 DKBB CC[C@@H](C(c1ccc(Cl)cc1)c1ccc(Cl)cc1)[N+](=O)[O-] 1648342 SXLBEAVIHFLZQB-HNNXBMFYSA-N 324.207 5.181 5 40 DKBB O=[N+]([O-])c1ccc2oc(-c3cccc4c(Cl)cccc34)nc2c1 73642146 CBGDVGRJXHHOLT-UHFFFAOYSA-N 324.723 5.210 5 40 DKBB Cc1ccccc1Sc1cc2ccccc2c2ccccc12 1725591 IRJSOBNJAVYAHP-UHFFFAOYSA-N 300.426 6.453 5 40 DKBB CC1=CC(C)(C)n2cc(-c3ccc([N+](=O)[O-])cc3)c3cccc1c32 502189 HZKFASCKQVPEEX-UHFFFAOYSA-N 318.376 5.369 5 40 DKBB c1cc2sc3ccc4sc5ccc6sc1c1c2c3c4c5c61 169403150 FLAJTBBDZASBGY-UHFFFAOYSA-N 318.447 7.104 5 40 DKBB O=[N+]([O-])c1ccccc1Oc1c(Cl)cc(Cl)cc1Cl 3148900 JWWFGBCNGCZSOJ-UHFFFAOYSA-N 318.543 5.347 5 40 DKBB Oc1ccc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)cc1 237657 NUOFJBUSGFTERU-UHFFFAOYSA-N 310.356 5.242 5 40 DKBB Fc1ccc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)cc1 78450 YSKDKFKLIRCSKD-UHFFFAOYSA-N 312.347 5.675 5 40 DKBB c1ccc2c3ccn4ccc5c6ccccc6[nH]c5c4c-3nc2c1 1647054 MNJDUMFRXPRNJB-UHFFFAOYSA-N 307.356 5.227 5 40 DKBB in-vivo C[N+](C)(Cc1ccccc1)C1c2ccccc2-c2ccccc21 1664116 RNQFHOHDEFQIND-UHFFFAOYSA-N 300.425 5.033 5 40 DKBB CC1=C(C)[N@@+](C)(Cc2ccccc2)c2ccc3ccccc3c21 245204851 IDRQVNHQOOHUTC-HSZRJFAPSA-N 300.425 5.742 5 40 DKBB CCCC[C@@H](CC)C(=O)c1cc2ccccc2c2ccccc12 575359117 UGHXJXSGTFUXAE-MRXNPFEDSA-N 304.433 6.392 5 40 DKBB C[C@H]1CCc2c(c(-c3ccccc3)nc3ccc4ccccc4c23)C1 3633812 HVYQQNMRJAMEQW-INIZCTEOSA-N 323.439 6.180 5 40 DKBB Cc1cc(Nc2cccc(Cl)c2)c2ccc3ccccc3c2n1 6545663 GVAOJKPYMWPKAM-UHFFFAOYSA-N 318.807 6.093 5 40 DKBB c1ccc2c(c1)ccc1nc(C34CC5CC(CC(C5)C3)C4)ccc12 4854953 RRARGSAXMKIENP-UHFFFAOYSA-N 313.444 5.856 5 40 DKBB O=[N+]([O-])c1cc(-c2csc(-c3ccccc3)n2)ccc1Cl 25043034 QUKROBQZKAYUEY-UHFFFAOYSA-N 316.769 5.039 5 40 DKBB C[C@H](c1ccc(Cl)cc1)[N+]1(C)SC(=S)C2=C1CCCC2 5532771 IOAUBFXICORTSF-SSJGJQFISA-N 324.922 5.665 5 40 DKBB CCc1cc([N+](=O)[O-])cc2nc(-c3ccc4ccccc4c3)oc12 73642688 AUGKWZCTVCHLJM-UHFFFAOYSA-N 318.332 5.119 5 40 DKBB c1ccc2c(-c3ccncc3)c3ccc4ccccc4c3cc2c1 13284233 TWSCVSZUWZKHIC-UHFFFAOYSA-N 305.380 6.208 5 40 DKBB c1ccc2cc3nc4c(nc3cc2c1)-c1cccc2cccc-4c12 2371527 YIDHVTLTSOFNMZ-UHFFFAOYSA-N 304.352 5.584 5 40 DKBB Cc1ccc2c(-c3ccc4ccccc4c3)c3ccccc3cc2c1 1654318 IHOFLLGSPYZXAH-UHFFFAOYSA-N 318.419 7.122 5 40 DKBB CCCCCn1c2nc3ccccc3nc2c2cccc(C)c21 2395914 MUQLUQZTWGLEKG-UHFFFAOYSA-N 303.409 5.236 5 40 DKBB O=[N+]([O-])c1ccc(/C=C/C=C\c2ccc(Cl)cc2Cl)cc1 16955631 MEJQVOQXTSNJPP-TZFCGSKZSA-N 320.175 5.628 5 40 DKBB Fc1ccccc1-c1c2ccccc2cc2ccc3ccccc3c12 1702681 JHYIQTFYUUWCMM-UHFFFAOYSA-N 322.382 6.952 5 40 DKBB C[N+](C)(Cc1ccc(F)cc1)C1c2ccccc2-c2ccccc21 1729981 MPSXYCPBSABHAC-UHFFFAOYSA-N 318.415 5.172 5 40 DKBB O=[N+]([O-])c1ccccc1-c1ccc(-c2nc3ccccc3s2)o1 409189806 IVTLTBWEZHBZAB-UHFFFAOYSA-N 322.345 5.132 5 40 DKBB CCc1cc([N+](=O)[O-])cc2nc(-c3ccc(C(C)C)cc3)oc12 73641663 JEWNVDMJLIHCQX-UHFFFAOYSA-N 310.353 5.089 5 40 DKBB c1ccc(-c2cc3c4ccccc4ccc3c3ccccc23)cc1 2077559 SFBPEOUOLOFOTJ-UHFFFAOYSA-N 304.392 6.813 5 40 DKBB O=[N+]([O-])c1ccc(Oc2ccc3oc4ccccc4c3c2)cc1 2639942 IZCCBYTVYUGIJR-UHFFFAOYSA-N 305.289 5.287 5 40 DKBB COc1ccccc1Nc1cc(C)nc2c1ccc1ccccc12 120885 ZFRJSOYCKAZKSE-UHFFFAOYSA-N 314.388 5.449 5 40 DKBB O=[N+]([O-])c1ccc(Oc2c(Cl)cccc2Cl)c(Cl)c1 166534 YFYIFEQPUBAAJN-UHFFFAOYSA-N 318.543 5.347 5 40 DKBB O=C(O)CCCCCc1ccc2ccc3cccc4ccc1c2c34 2572089 NIFCSIAVYVXOTG-UHFFFAOYSA-N 316.400 5.772 5 40 DKBB C[C@H](Sc1nc2ccc([N+](=O)[O-])cc2s1)c1ccccc1 41107657 AVBIFYDFBKUEQA-JTQLQIEISA-N 316.407 5.058 5 40 DKBB CCCC(CCC)C(=O)c1cc2ccccc2c2ccccc12 575358921 KCQIQTSFNACTAW-UHFFFAOYSA-N 304.433 6.392 5 40 DKBB c1ccc2cc3c(cc2c1)c1cccc2ccc4cccc3c4c21 70667144 SRCZXQXKBVWAFC-UHFFFAOYSA-N 302.376 6.890 5 40 DKBB in-vitro Cc1ccccc1-c1c2ccccc2cc2ccc3ccccc3c12 1592138 SCZXQFAVKUKVNI-UHFFFAOYSA-N 318.419 7.122 5 40 DKBB CCCCCCn1c2nc3ccccc3nc2c2cccc(C)c21 2427829 NUUPNAIJAIYFMG-UHFFFAOYSA-N 317.436 5.626 5 40 DKBB Oc1cccc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)c1 276411 IFXICQCGQIZYEC-UHFFFAOYSA-N 310.356 5.242 5 40 DKBB Cc1cc2ccc3ccc4ccc5ccc6ccc1c1c6c5c4c3c21 2558817 NYAQPDBIWGCXLE-UHFFFAOYSA-N 314.387 7.228 5 40 DKBB C[N+](C)(C)c1ccc(CC2c3ccccc3-c3ccccc32)cc1 1608844 UZCFXTBZWUQGJG-UHFFFAOYSA-N 314.452 5.238 5 40 DKBB Clc1ccc2[nH]c3c(ccc4c5ccccc5sc43)c2c1 2191332 XEMDBDSYMPBTFM-UHFFFAOYSA-N 307.805 6.342 5 40 DKBB Cc1cccc(-c2c3ccccc3cc3c2ccc2ccccc23)c1 1692185 ICYWXVXKOPAIDA-UHFFFAOYSA-N 318.419 7.122 5 40 DKBB Cc1cc(-c2ccc3ccccc3n2)nc2ccc3ccccc3c12 1269969 WSKHVYBKXPFYQZ-UHFFFAOYSA-N 320.395 5.912 5 40 DKBB Cc1cc(-c2ccc(Cl)cc2)nc2ccc3ccccc3c12 2345231 BMPKWUVZYRCUEW-UHFFFAOYSA-N 303.792 6.017 5 40 DKBB Fc1ccccc1-c1c2ccccc2cc2c1ccc1ccccc12 1702683 ZREJGRGJFOWERG-UHFFFAOYSA-N 322.382 6.952 5 40 DKBB O=[N+]([O-])c1c2cccc3ccc4cc5cccc6ccc1c(c65)c4c32 2558832 LAXMIKDMSINWKE-UHFFFAOYSA-N 321.335 6.236 5 40 DKBB c1cc2sc3c(sc4c5sccc5sc43)c2s1 72232713 ALYPESYVXOPFNK-UHFFFAOYSA-N 308.499 6.607 5 40 DKBB Cc1c2ccnc(C(F)(F)F)c2cc2c1[nH]c1ccccc12 1717849 ZRBJAFRSCMTZSN-UHFFFAOYSA-N 300.283 5.197 5 40 DKBB CCC[N+]1(CCC)Cc2cc3ccc4ccccc4c3cc2C1 2318309 CKZJNEZXOZZFGR-UHFFFAOYSA-N 304.457 5.643 5 40 DKBB CCC[N+]1(CCC)CC2=Cc3c(ccc4ccccc34)C[C@@H]2C1 4610680 CXWXYLLRVJKTJB-LJQANCHMSA-N 306.473 5.046 5 40 DKBB C[N+]1(Cc2ccccc2)CCCC[C@H]1c1c[nH]c2ccccc12 5535296 CASFNYGDAWOYFW-BBQAJUCSSA-N 305.445 5.040 5 40 DKBB CC(C)c1ccc(CN(C)c2ccc([N+](=O)[O-])cc2Cl)cc1 89893395 KFJKXNHHVPJMHD-UHFFFAOYSA-N 318.804 5.008 5 40 DKBB CC(C)(C)c1ccc(Oc2ccc([N+](=O)[O-])cc2Cl)cc1 992520 FXYUNLWPJSJLLH-UHFFFAOYSA-N 305.761 5.338 5 40 DKBB COC(=O)c1c(-c2ccccc2)c2ccccc2c2ccccc12 1569671 USJMMVUPKOVZLR-UHFFFAOYSA-N 312.368 5.447 5 40 DKBB Brc1cccc2ccc3ccc4ccccc4c3c12 1722249 OGXXLHPOHSGQPS-UHFFFAOYSA-N 307.190 5.909 5 40 DKBB O=C(O)c1cc2ccc(Cl)cc2c2cc(C(F)(F)F)ccc12 1723898 SKCSHFCBSMHEQY-UHFFFAOYSA-N 324.685 5.363 5 40 DKBB C[N@@+]1(Cc2ccccc2)CCCC[C@@H]1c1c[nH]c2ccccc12 253589316 CASFNYGDAWOYFW-GGAORHGYSA-N 305.445 5.040 5 40 DKBB Cc1cccc2ccc3cc(CC(=O)O)c4cccc(C)c4c3c12 1599981 KAXGGFFVOPYXOL-UHFFFAOYSA-N 314.384 5.390 5 40 DKBB O=c1cc(-c2ccccc2)c2cc3c(cc2[nH]1)oc1ccccc13 16942060 MNRYVFBZVSVBFB-UHFFFAOYSA-N 311.340 5.095 5 40 DKBB COc1ccc(C(=O)c2c3ccccc3cc3ccccc23)cc1 5744562 UINPNYRDNSWMNE-UHFFFAOYSA-N 312.368 5.233 5 40 DKBB Clc1ccc2ccc3c(Cl)cc(Cl)c4ccc1c2c34 3098866 UDAWGGVUOTXAFF-UHFFFAOYSA-N 305.591 6.544 5 40 DKBB in-vitro O=[N+]([O-])c1ccc(/C=C\C=C\c2ccc(Cl)cc2Cl)cc1 16955629 MEJQVOQXTSNJPP-HSFFGMMNSA-N 320.175 5.628 5 40 DKBB CCCCCC[N+](CCCC)(CCCC)Cc1ccccc1 16638400 JVOJRSAGDNQCTC-UHFFFAOYSA-N 304.542 6.184 5 40 DKBB CCCC(CCC)C(=O)c1c2ccccc2cc2ccccc12 575357080 WIMJFNQCYSSXQK-UHFFFAOYSA-N 304.433 6.392 5 40 DKBB CCCCCCn1c2ccccc2c2nc3ccccc3nc21 2667992 UTOQALZXHWYIDH-UHFFFAOYSA-N 303.409 5.318 5 40 DKBB C[C@H](CC(=O)c1cc2ccccc2c2ccccc12)CC(C)(C)C 575359021 OOVYYSTXERZJOE-MRXNPFEDSA-N 318.460 6.638 5 40 DKBB Cc1ccc(-c2c3ccccc3cc3ccc4ccccc4c23)cc1 1702680 YLXCPFRTMXVSBU-UHFFFAOYSA-N 318.419 7.122 5 40 DKBB O=[N+]([O-])c1cc(-c2csc(-c3cccs3)n2)ccc1Cl 25043054 JTAUCVHELYHPPD-UHFFFAOYSA-N 322.798 5.100 5 40 DKBB C[N+]1(C)Cc2c(c(-c3ccccc3)c3ccccc3c2Cl)C1 1268749 ZOTUGCBAURSDFV-UHFFFAOYSA-N 308.832 5.250 5 40 DKBB CCN(c1ccccc1)c1c(Cl)cc([N+](=O)[O-])cc1Cl 226316975 GEVFLSCPYKBWIM-UHFFFAOYSA-N 311.168 5.060 5 40 DKBB O=C(CCc1ccccc1)c1c2ccccc2cc2ccccc12 575356883 KJVDXPAGCIGHHE-UHFFFAOYSA-N 310.396 5.809 5 40 DKBB O=C(Cc1cccs1)c1cc2ccccc2c2ccccc12 575358938 KZKJZYNHINEJKK-UHFFFAOYSA-N 302.398 5.480 5 40 DKBB CC(C)(C)c1ccc2c(=O)c3ccc(C(C)(C)C)cc3[nH]c2c1 1987965068 ZBGFUGZKUALIPS-UHFFFAOYSA-N 307.437 5.276 5 40 DKBB C[N+]1(C)CC[C@H]2c3ccccc3Sc3ccc(Cl)cc3[C@H]21 2032266 IDACGEVKHXFPBN-KSSFIOAISA-N 316.877 5.110 5 40 DKBB CCCCO[C@H](C)n1c2ccccc2c2cc([N+](=O)[O-])ccc21 2290455 PXDUADVWXDEAEE-CYBMUJFWSA-N 312.369 5.038 5 40 DKBB O=[N+]([O-])c1cccc(/C=C\C=C/c2ccc(Cl)c(Cl)c2)c1 17025553 PERZFRIHAJEHKJ-LOQMQEDUSA-N 320.175 5.628 5 40 DKBB CCOC(OCC)c1ccc2ccc3cccc4ccc1c2c34 43503302 GXEFILHKKJFOHA-UHFFFAOYSA-N 304.389 5.656 5 40 DKBB Cc1cccc2c3nc4ccccc4nc3n(CCC(C)C)c12 531029 SVFXVCYYIARLEB-UHFFFAOYSA-N 303.409 5.092 5 40 DKBB c1ccc2c(c1)c1cccc3c4ccccc4c4cccc2c4c13 1562132 BMIAHKYKCHRGBA-UHFFFAOYSA-N 302.376 6.890 5 40 DKBB in-vitro CCCC[C@H](CC)C(=O)c1c2ccccc2cc2ccccc12 575357029 RSEKYBLVAJYJKW-INIZCTEOSA-N 304.433 6.392 5 40 DKBB CCCCO[C@@H](C)n1c2ccccc2c2cc([N+](=O)[O-])ccc21 2290454 PXDUADVWXDEAEE-ZDUSSCGKSA-N 312.369 5.038 5 40 DKBB O=C(O)CSc1cc2c3ccccc3sc2c2ccccc12 1607740 ANPRXDZAZGZGHM-UHFFFAOYSA-N 324.426 5.384 5 40 DKBB Cc1ccccc1-c1nc2ccc3ccccc3c2c2c1CCC2 1018049 OMTFFBRERWXWQH-UHFFFAOYSA-N 309.412 5.852 5 40 DKBB C[C@@H](c1ccc(Cl)cc1)[N@@+]1(C)SC(=S)C2=C1CCCC2 254403173 IOAUBFXICORTSF-BBATYDOGSA-N 324.922 5.665 5 40 DKBB O=[N+]([O-])c1ccc(Sc2nc3ccccc3s2)c(Cl)c1 174932 LJAQVPHBTLUARD-UHFFFAOYSA-N 322.798 5.009 5 40 DKBB Clc1cccc2c(-c3ccccc3)c3cccc(Cl)c3cc12 1559240 UOHVKSGJZMOUSM-UHFFFAOYSA-N 323.222 6.967 5 40 DKBB CSc1ccc(/C=C/c2ccc3c([N+](=O)[O-])cccc3n2)cc1 5156076 DMCCFOGDGOGIIV-VMPITWQZSA-N 322.389 5.035 5 40 DKBB O=[N+]([O-])c1cc(Cl)c(Cl)cc1Sc1ccccc1 2577801 VRGZONXQCNCZPQ-UHFFFAOYSA-N 300.166 5.053 5 40 DKBB O=[N+]([O-])c1ccccc1Oc1ccc2oc3ccccc3c2c1 2639943 PICNOPYSKMHMQK-UHFFFAOYSA-N 305.289 5.287 5 40 DKBB O=[N+]([O-])c1cc(Oc2ccccc2)cc(Sc2ccccc2)c1 5665473 WEYBZWBFZCGNPM-UHFFFAOYSA-N 323.373 5.538 5 40 DKBB O=[N+]([O-])c1ccc(/C=C\C=C/c2ccc(Cl)cc2Cl)cc1 5086077 MEJQVOQXTSNJPP-CCAGOZQPSA-N 320.175 5.628 5 40 DKBB Cc1cc([N+](=O)[O-])cc2nc(-c3cc(Cl)cc(Cl)c3)oc12 216744401 PAMDQXCIJSISKI-UHFFFAOYSA-N 323.135 5.018 5 40 DKBB CCCC[N+](C)(CCCC)CCO[C@H]1C[C@H]2CC[C@]1(C)C2(C)C 1819904 XFNHRHOOVQMBOI-DYXWJJEUSA-N 324.573 5.265 5 40 DKBB Cc1cc([N+](=O)[O-])cc2nc(-c3ccc(Cl)c(Cl)c3)oc12 73639473 UDCGFFWWGSFKSD-UHFFFAOYSA-N 323.135 5.018 5 40 DKBB Cc1ccc2c(c1)c1nc3ccccc3nc1n2Cc1ccccc1 205540 LVXPELXVRFOFKQ-UHFFFAOYSA-N 323.399 5.094 5 40 DKBB Clc1cc2cc3nc(Cl)c(Cl)cc3cc2nc1Cl 3845240 HEXKQGYLQVGUSB-UHFFFAOYSA-N 317.990 5.397 5 40 DKBB biogenic c1ccc(-c2c3ccccc3c(C3CNC3)c3ccccc23)cc1 1857794099 MNYUPZAWNNIPIR-UHFFFAOYSA-N 309.412 5.347 5 40 DKBB CC(C)(C)C(c1c2ccccc2nc2ccccc12)C(C)(C)C 38337748 WEVCYZWSEOMONK-UHFFFAOYSA-N 305.465 6.564 5 40 DKBB O=[N+]([O-])c1ccc2nc(-c3cccc4c(Cl)cccc34)oc2c1 73640029 OLYAQSMHQDYHHS-UHFFFAOYSA-N 324.723 5.210 5 40 DKBB CCOC(=O)CCCc1ccc2ccc3cccc4ccc1c2c34 1634146 XNZNRXZOOFWLIH-UHFFFAOYSA-N 316.400 5.470 5 40 DKBB CCc1cc([N+](=O)[O-])cc2nc(-c3ccc(C(C)(C)C)cc3)oc12 73641666 PWVOUOQLCIISSJ-UHFFFAOYSA-N 324.380 5.263 5 40 DKBB c1ccc(-c2c3c(cc4ccccc24)C[N+]2(CCCC2)C3)cc1 4311794 ILJGNHUZVHYZDK-UHFFFAOYSA-N 300.425 5.131 5 40 DKBB Fc1cccc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)c1 202628 SCHGMVFPPDUTBM-UHFFFAOYSA-N 312.347 5.675 5 40 DKBB Cc1ccc(N/C=C/c2ccc3ccccc3c2[N+](=O)[O-])cc1 100142806 ZXTMETSBKZRXSV-OUKQBFOZSA-N 304.349 5.139 5 40 DKBB CCC[N+]1(CCC)CC2=Cc3c(ccc4ccccc34)C[C@H]2C1 4610679 CXWXYLLRVJKTJB-IBGZPJMESA-N 306.473 5.046 5 40 DKBB Cc1c2ccnc(-c3ccccc3)c2cc2c1[nH]c1ccccc12 13282980 ORUPXFHZHTYMFL-UHFFFAOYSA-N 308.384 5.845 5 40 DKBB in-vivo O=[N+]([O-])c1ccc(Oc2ccc(Cl)cc2Cl)c(Cl)c1 77463 SDEVFRSHCRPEJZ-UHFFFAOYSA-N 318.543 5.347 5 40 DKBB O=[N+]([O-])c1cc(-c2csc(-c3ccsc3)n2)ccc1Cl 25043061 RAYYYJLLFYOGON-UHFFFAOYSA-N 322.798 5.100 5 40 DKBB Cc1cc([N+](=O)[O-])cc2nc(-c3ccc(Cl)cc3Cl)oc12 73639475 MWYLKRIHNWDBDM-UHFFFAOYSA-N 323.135 5.018 5 40 DKBB CCCCCCOc1ccc2cc3c(C)cc(=O)oc3cc2c1 3149818 FNVOUKZZTWYOMV-UHFFFAOYSA-N 310.393 5.214 5 40 DKBB CCCCCn1c2ccc(Cl)cc2c2nc3ccccc3nc21 2204855 WRRBXKDCZCUXKA-UHFFFAOYSA-N 323.827 5.581 5 40 DKBB Clc1ccc(/C=C/c2c3ccccc3cc3ccccc23)cc1 3167927 ITKNPEXAUYIOTA-SDNWHVSQSA-N 314.815 6.817 5 40 DKBB C[C@H]1CCc2c(c(-c3cccnc3)nc3ccc4ccccc4c23)C1 4618351 JYTZMRVABMZJQW-HNNXBMFYSA-N 324.427 5.575 5 40 DKBB CCCCCCc1cc2c(cc1OCC)oc(=O)c1ccccc12 5555149 VRKWFFCZWWMJJT-UHFFFAOYSA-N 324.420 5.468 5 40 DKBB O=[N+]([O-])c1cc(Cl)ccc1Oc1cccc(C(F)(F)F)c1 1685958 KDVOHRQWHKRZQB-UHFFFAOYSA-N 317.650 5.059 5 40 DKBB CC(C)Cc1cc(-c2ccccc2)nc2ccc3ccccc3c12 9239166 RSEONZGABGJQAW-UHFFFAOYSA-N 311.428 6.254 5 40 DKBB Cc1cc([N+](=O)[O-])cc2nc(-c3c(Cl)cccc3Cl)oc12 216868343 ILOFYGCAOVDOJX-UHFFFAOYSA-N 323.135 5.018 5 40 DKBB CCCC[C@H](CC)C(=O)c1cc2ccccc2c2ccccc12 575359116 UGHXJXSGTFUXAE-INIZCTEOSA-N 304.433 6.392 5 40 DKBB c1csc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)c1 186861 PHUKLCJWJNHMFU-UHFFFAOYSA-N 300.386 5.598 5 40 DKBB Cc1ccc(-c2nc3c4ccccc4c4ccccc4c3n2C)o1 5454289 BKRKYLMPRKUSTO-UHFFFAOYSA-N 312.372 5.448 5 40 DKBB O=[N+]([O-])c1c(Cl)nc2ccc(Cl)cc2c1-c1ccccc1 568526 PSQOQBUBXZLRIT-UHFFFAOYSA-N 319.147 5.117 5 40 DKBB Cc1cc2c(c(C)n1)C(=O)c1c-2c2ccccc2c2ccccc12 5541638 SYTGQZNFYCHBBE-UHFFFAOYSA-N 309.368 5.216 5 40 DKBB CCCC[N+](C)(CCCC)CCO[C@@H]1C[C@@H]2CC[C@]1(C)C2(C)C 103163651 XFNHRHOOVQMBOI-ZVDOUQERSA-N 324.573 5.265 5 40 DKBB O=[N+]([O-])c1ccc2oc(-c3ccc(-c4ccccc4)cc3)nc2c1 551230 IJVCPZOMUSTZNP-UHFFFAOYSA-N 316.316 5.070 5 40 DKBB CC[C@H](C(=O)c1c2ccccc2cc2ccccc12)c1ccccc1 575356967 OYMIMHAIMFWXPV-FQEVSTJZSA-N 324.423 6.370 5 40 DKBB CCCC[N+](C)(CCCC)CCO[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C 2290752 XFNHRHOOVQMBOI-IRFCIJBXSA-N 324.573 5.265 5 40 DKBB CCc1cc([N+](=O)[O-])cc2nc(-c3cccc4ccccc34)oc12 73642671 LJCIMINNEYYRIT-UHFFFAOYSA-N 318.332 5.119 5 40 DKBB C[C@H](CC(=O)c1c2ccccc2cc2ccccc12)CC(C)(C)C 575357023 RDUYVAVGNHZDJE-MRXNPFEDSA-N 318.460 6.638 5 40 DKBB CC(=O)Oc1c2ccccc2c(C)c2ccc3ccccc3c12 1673199 JLXFUZNBHJPWGS-UHFFFAOYSA-N 300.357 5.380 5 40 DKBB C[N@@+]1(Cc2ccccc2)CCCC[C@H]1c1c[nH]c2ccccc12 253589318 CASFNYGDAWOYFW-GMAHTHKFSA-N 305.445 5.040 5 40 DKBB Cc1ccc(N(c2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1 54965519 LUNSHOIFFSFPAG-UHFFFAOYSA-N 304.349 5.373 5 40 DKBB O=[N+]([O-])c1cc2ccccc2cc1-c1ccccc1C(F)(F)F 169801707 FTTGOYFKUDEYOZ-UHFFFAOYSA-N 317.266 5.434 5 40 DKBB O=[N+]([O-])c1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1 2006236 ZGGSVBWJVIXBHV-UHFFFAOYSA-N 317.650 5.059 5 40 DKBB O=C(CCC1CCCC1)c1c2ccccc2cc2ccccc12 575357057 UMDICCANZHSTSZ-UHFFFAOYSA-N 302.417 6.146 5 40 DKBB O=C(CCC1CCCC1)c1cc2ccccc2c2ccccc12 575359177 WKTBKZKVTYXVGL-UHFFFAOYSA-N 302.417 6.146 5 40 DKBB O=C(CCc1ccccc1)c1cc2ccccc2c2ccccc12 575359217 ZTMNBUWJLBGXLS-UHFFFAOYSA-N 310.396 5.809 5 40 DKBB Cc1cc2c(ccc3c2ccc2cccc(C)c23)c2ccccc12 1705448 IUMALMKYEQRYNO-UHFFFAOYSA-N 306.408 6.916 5 40 DKBB CC1=C(c2ccccc2)[N+](C)(C2CCCCC2)SC1=S 5416234 ZNWFECPDARROOZ-UHFFFAOYSA-N 304.504 5.186 5 40 DKBB CCCCN(CC)Cc1c(C)nc2c(ccc3ccccc32)c1O 8572538 KEUVVAPIVWIGCE-UHFFFAOYSA-N 322.452 5.024 5 40 DKBB COc1ccc(-c2nc(=S)c3ccc4ccccc4c3[nH]2)cc1 6520790 SDYNRRUFNBIIIQ-UHFFFAOYSA-N 318.401 5.121 5 40 DKBB CN1c2ccccc2N(C)C1c1c2ccccc2cc2ccccc12 2061970 WIQNBYCGOVWAHA-UHFFFAOYSA-N 324.427 5.578 5 40 DKBB O=C(c1cc2ccccc2c2ccccc12)C(F)(F)C(F)(F)F 575242821 JVXTYPGNQCCPEJ-UHFFFAOYSA-N 324.248 5.373 5 40 DKBB O=C(c1c2ccccc2cc2ccccc12)C(Cl)(Cl)Cl 169571450 GXMDNIIDRGXAHG-UHFFFAOYSA-N 323.606 5.546 5 40 DKBB c1ccc2c(-c3nc4ccccc4c4ccccc34)cccc2c1 13208360 QCRWZQPISCKABP-UHFFFAOYSA-N 305.380 6.208 5 40 DKBB CCCC[N+](C)(CCCC)CCO[C@H]1C[C@@H]2CC[C@]1(C)C2(C)C 103163654 XFNHRHOOVQMBOI-ZJOUEHCJSA-N 324.573 5.265 5 40 DKBB c1ccc2cc3c(ccc4[nH]c5nc6ccccc6nc5c43)cc2c1 3844873 NUPYGLAPWAEILX-UHFFFAOYSA-N 319.367 5.571 5 40 DKBB Cc1cc([C@H](O)CN(C)C)cc2c1ccc1cc(C(C)C)ccc12 6521999 VVDKHDUSICKBSW-JOCHJYFZSA-N 321.464 5.020 5 40 DKBB Cn1c2cc3ccccc3c-2c(-c2ccccc2)c2ccccc21 3335983 CZSSTLCPBSSRTC-UHFFFAOYSA-N 307.396 6.103 5 40 DKBB Cc1ccc(C(=O)CCc2c3ccccc3cc3ccccc23)cc1 77271715 NFSSIRBKTMVUKV-UHFFFAOYSA-N 324.423 6.117 5 40 DKBB in-vitro