smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
O=[N+]([O-])c1ccc(SC2CCCC2)cc1	82599963	MVIITLVSXRAMNB-UHFFFAOYSA-N	223.297	3.630	5	50	BHBA	
O=c1oc2c(ccc3ccccc32)cc1Cl	336955	NRAFVZOBWKXRNA-UHFFFAOYSA-N	230.650	3.600	5	50	BHBA	
O=[N+]([O-])c1c(Cl)ccc(C(F)F)c1Cl	263625191	XORAMNJIHZLGNW-UHFFFAOYSA-N	242.008	3.839	5	50	BHBA	
O=C(O)c1cccc2cc3ccccc3cc12	2512240	CCFAKBRKTKVJPO-UHFFFAOYSA-N	222.243	3.691	5	50	BHBA	in-vitro
CC(C)Oc1ccc2cc([N+](=O)[O-])ccc2c1	196785056	HBTYEFPABRBKJA-UHFFFAOYSA-N	231.251	3.535	5	50	BHBA	
O=[N+]([O-])c1cccc(Oc2cccc(F)c2)c1	261493776	IYTQJXXEAQGCMA-UHFFFAOYSA-N	233.198	3.526	5	50	BHBA	
CCCCc1cc2cc([N+](=O)[O-])ccc2o1	33978886	XGAJABPTUOLUAE-UHFFFAOYSA-N	219.240	3.684	5	50	BHBA	in-vitro
O=C(O)c1ccc2c(ccc3ccccc32)c1	39428991	QTWYUOSZMIWHJV-UHFFFAOYSA-N	222.243	3.691	5	50	BHBA	
COC(=O)c1ccc2ccc3ccccc3c2c1	330283	PFARRVCKSKRETF-UHFFFAOYSA-N	236.270	3.780	5	50	BHBA	
O=Cc1cccc2ccc3ccccc3c12	1697523	ZCPCNJUBMFWRRB-UHFFFAOYSA-N	206.244	3.806	5	50	BHBA	in-vitro
CC[C@@H]1CC[C@]2(C)C3=C(CCC3)CC[N@+]2(C)C1	247692628	XEIRLELZFSWURC-KBRIMQKVSA-N	234.407	3.896	5	50	BHBA	biogenic
C[C@H]1C[C@@H]([N+]2(C)CCCCC2)CC(C)(C)C1	1857801036	YXVQTBVBMWBYQI-UONOGXRCSA-N	224.412	3.832	5	50	BHBA	
O=[N+]([O-])c1cccc(-c2cc3ccccc3[nH]2)c1	1519031	MUIKTPZMBVNQFQ-UHFFFAOYSA-N	238.246	3.743	5	50	BHBA	
CCCCCCOc1ccc([N+](=O)[O-])cc1	2584493	VLMYJULPWGTTAV-UHFFFAOYSA-N	223.272	3.554	5	50	BHBA	biogenic
CCCC[N+]1(CCCC)CCCCCC1	114398158	QNSDJERNKNPEMV-UHFFFAOYSA-N	212.401	3.977	5	50	BHBA	
O=[N+]([O-])c1c2ccccc2cc2ccccc12	157489	LSIKFJXEYJIZNB-UHFFFAOYSA-N	223.231	3.901	5	50	BHBA	in-vitro
O=[N+]([O-])c1c(Cl)cc(Cl)cc1Cl	57636	AEBJDOTVYMITIA-UHFFFAOYSA-N	226.446	3.555	5	50	BHBA	
CC[C@@H]1C[C@]2(C)C3=C(CCCC3)CC[N@+]2(C)C1	252462686	VIWFGNRJHKAKFA-KBRIMQKVSA-N	234.407	3.896	5	50	BHBA	biogenic
CCCCOc1ccc2cc([N+](=O)[O-])ccc2c1	196785066	CHZSVKDOMPHYDJ-UHFFFAOYSA-N	245.278	3.927	5	50	BHBA	
Cc1ccc(CNc2cccc([N+](=O)[O-])c2)cc1	1605976	ANVKUDDLGAYXIW-UHFFFAOYSA-N	242.278	3.515	5	50	BHBA	
O=[N+]([O-])c1ccc2c(c1)Oc1ccccc1C=C2	110402	UKZDBVIEPQUMTA-UHFFFAOYSA-N	239.230	3.871	5	50	BHBA	
Cn1c2ccccc2c2[nH]c3ccccc3c21	196640	LDTWBUCGHMQSHP-UHFFFAOYSA-N	220.275	3.813	5	50	BHBA	
Cc1cccc(Oc2ccc([N+](=O)[O-])cc2)c1	242507	DLKBRTKDSDXWNA-UHFFFAOYSA-N	229.235	3.696	5	50	BHBA	
C[C@H]1C[C@H]([N+]2(C)CCCCC2)CC(C)(C)C1	1857801034	YXVQTBVBMWBYQI-KBPBESRZSA-N	224.412	3.832	5	50	BHBA	
NC(=O)c1ccc2ccc3cccc4ccc1c2c34	116458551	JQWVVTBOEPIYHI-UHFFFAOYSA-N	245.281	3.683	5	50	BHBA	
O=[N+]([O-])c1ccc(/C=C\c2ccccc2)cc1	5053079	ZISCOWXWCHUSMH-SREVYHEPSA-N	225.247	3.765	5	50	BHBA	
O=[N+]([O-])c1c(Cl)cc(C(F)F)cc1Cl	263625182	XLYWKOXPQXDREM-UHFFFAOYSA-N	242.008	3.839	5	50	BHBA	
CCCC[N@+]1(C)CCC[C@H]2CCCC[C@H]21	1775965164	VYYXFFGKQYWSML-RBSFLKMASA-N	210.385	3.586	5	50	BHBA	
O=[N+]([O-])c1cc(C(F)F)cc(Cl)c1Cl	263623630	JEJFRURLWHYZSK-UHFFFAOYSA-N	242.008	3.839	5	50	BHBA	
N=C1CCCCCCCCCC[C@@H]1[N+](=O)[O-]	45068386	XDXOTBRDZHGBGG-LBPRGKRZSA-N	226.320	3.566	5	50	BHBA	
O=[N+]([O-])c1ccc(Cl)cc1OC1CCCC1	87543547	FPTWSFOVEYZGJG-UHFFFAOYSA-N	241.674	3.570	5	50	BHBA	
C[N+](C)(C)C1(c2ccccc2)CCCCC1	1627137	ICFVFAICDHWELA-UHFFFAOYSA-N	218.364	3.552	5	50	BHBA	
CC1(C)c2ccccc2-c2ccc([N+](=O)[O-])cc21	66352157	SPNVINZCDHRVAI-UHFFFAOYSA-N	239.274	3.901	5	50	BHBA	
Cc1ccc(-c2cccc([N+](=O)[O-])c2)cc1F	85476895	RWJHWEWUPHBDAM-UHFFFAOYSA-N	231.226	3.709	5	50	BHBA	in-vitro
O=C(O)c1ccc2ccc3ccccc3c2c1	345518	WYQIVZKSGGKUAX-UHFFFAOYSA-N	222.243	3.691	5	50	BHBA	biogenic,in-vitro
O=[N+]([O-])c1ccc2sc3ccccc3c2c1	383281	GXLYVLHWXVRVKI-UHFFFAOYSA-N	229.260	3.963	5	50	BHBA	in-vitro
CCCCOc1c(F)cc([N+](=O)[O-])cc1Cl	261494305	UPCSMQWYDDGYRY-UHFFFAOYSA-N	247.653	3.566	5	50	BHBA	
Cc1ccc(-c2cncc([N+](=O)[O-])c2C)c(C)c1	675074517	YEBZOMOWRGWEGK-UHFFFAOYSA-N	242.278	3.582	5	50	BHBA	
O=[N+]([O-])c1cc(Cl)c(C(F)F)cc1Cl	263625353	ZDERIAQCUWITQO-UHFFFAOYSA-N	242.008	3.839	5	50	BHBA	
O=[N+]([O-])c1ccccc1Nc1ccc(Cl)cc1	5018189	RCLKXSIRDRWUGX-UHFFFAOYSA-N	248.669	3.992	5	50	BHBA	in-vitro
O=[N+]([O-])c1c(Cl)cc(Cl)cc1C(F)F	263622933	CFTLBUPRUCNWJB-UHFFFAOYSA-N	242.008	3.839	5	50	BHBA	
O=C(O)c1cc2ccccc2c2ccccc12	402497	LMFJKKGDLAICPF-UHFFFAOYSA-N	222.243	3.691	5	50	BHBA	biogenic
O=[N+]([O-])c1ccc(Cl)c(Cl)c1Cl	164647	BGKIECJVXXHLDP-UHFFFAOYSA-N	226.446	3.555	5	50	BHBA	in-vitro
Cc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1	16083100	XAIDWOFGGNDTPE-UHFFFAOYSA-N	213.236	3.570	5	50	BHBA	in-vitro
CCCOc1ccc2cc([N+](=O)[O-])ccc2c1	261493544	DFXLJMJWVBACFM-UHFFFAOYSA-N	231.251	3.537	5	50	BHBA	
O=[N+]([O-])c1cc2ccccc2c2ccccc12	1845449	QTTCNQHPKFAYEZ-UHFFFAOYSA-N	223.231	3.901	5	50	BHBA	
C[C@]12CCCCC1=Nc1ccc([N+](=O)[O-])cc12	4571249	DWGKJSWANFYAIX-CYBMUJFWSA-N	230.267	3.513	5	50	BHBA	
OCCc1c2ccccc2cc2ccccc12	1720934	KLNMQYHQWUWCPG-UHFFFAOYSA-N	222.287	3.528	5	50	BHBA	in-vitro
O=[N+]([O-])c1cccc(-c2cc(F)cc(F)c2)c1	38247186	JNGTYJUVIDNFBX-UHFFFAOYSA-N	235.189	3.540	5	50	BHBA	in-vitro
Cc1cccc(-c2cccc([N+](=O)[O-])c2)c1	82046450	LCASELMABFFEAT-UHFFFAOYSA-N	213.236	3.570	5	50	BHBA	in-vitro
COc1ccc2c(ccc3oc([N+](=O)[O-])cc32)c1	1574599	BRRIJZQYTOFDAF-UHFFFAOYSA-N	243.218	3.503	5	50	BHBA	
Cc1ccc2c(c1)c1nc3ccccc3nc1n2C	4123294	CMCFXZHCNYNTKD-UHFFFAOYSA-N	247.301	3.583	5	50	BHBA	
O=[N+]([O-])c1cc(C(F)F)c(Cl)cc1Cl	263623077	DLSJALHAZTUQKE-UHFFFAOYSA-N	242.008	3.839	5	50	BHBA	
CCCCOc1cc([N+](=O)[O-])cc(Cl)c1F	261494432	XLYXCQPBZJQQGI-UHFFFAOYSA-N	247.653	3.566	5	50	BHBA	
CCCCC[N+]1(CC2CCCC2)CCCC1	1775975516	CAKNGDSNVCPSMO-UHFFFAOYSA-N	224.412	3.977	5	50	BHBA	
Cc1ccc(C)c2c1[nH]c1ccc([N+](=O)[O-])cc12	4073032	OEENCKLKSYVWPU-UHFFFAOYSA-N	240.262	3.846	5	50	BHBA	
Cc1cccc(NCc2ccc([N+](=O)[O-])cc2)c1	279605	FMFXOHFGJYHQCU-UHFFFAOYSA-N	242.278	3.515	5	50	BHBA	
CC1=C[C@H](C)[C@@H](C[N+]2(C)CCCCC2)[C@@H](C)C1	169313096	AVQDCQVAUHGUCI-HRCADAONSA-N	236.423	3.855	5	50	BHBA	
NC(=S)c1c2ccccc2cc2ccccc12	72284531	DPNDYWVMUNOBFU-UHFFFAOYSA-N	237.327	3.627	5	50	BHBA	
C[N+](C)(C)CCCCCc1c[nH]c2ccccc12	4320821	ADGYBMJRLIMHTA-UHFFFAOYSA-N	245.390	3.587	5	50	BHBA	
Cc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1	33997	OCIIHACECRRKPN-UHFFFAOYSA-N	229.235	3.696	5	50	BHBA	in-vitro
O=[N+]([O-])c1ccc(CSC2CCCC2)cc1	58849936	MJIGCAKNXBDVLV-UHFFFAOYSA-N	237.324	3.771	5	50	BHBA	
Cc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1F	74937830	WBYVPGCJHRCXAB-UHFFFAOYSA-N	231.226	3.709	5	50	BHBA	in-vitro
O=[N+]([O-])c1cc(Cl)c(Cl)c(Cl)c1	56934	HHLCSFGOTLUREE-UHFFFAOYSA-N	226.446	3.555	5	50	BHBA	in-vitro
Cc1cc(C)cc(-c2cccc([N+](=O)[O-])c2)c1	85479289	ASEMEDRKYFYIOW-UHFFFAOYSA-N	227.263	3.879	5	50	BHBA	in-vitro
C=Cc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1	144448471	BQQUCPQCKWHKGH-UHFFFAOYSA-N	225.247	3.905	5	50	BHBA	
CC(C)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1	453410	OTBJIEUPODKWMZ-UHFFFAOYSA-N	248.307	3.842	5	50	BHBA	
CC1=C(C)C[C@@H]([N+](=O)[O-])[C@H](c2ccccc2)C1	37629238	PKYKZQHSBSHEOP-UONOGXRCSA-N	231.295	3.546	5	50	BHBA	
C/C(=C\c1ccc([N+](=O)[O-])cc1)c1ccncc1	22113237	KHHRTVVCJQGYMV-ZHACJKMWSA-N	240.262	3.550	5	50	BHBA	
CCCC[N+](C)(CCCC)CCCC	1722767	HJHUXWBTVVFLQI-UHFFFAOYSA-N	200.390	3.833	5	50	BHBA	in-vitro
O=[N+]([O-])c1ccc(Oc2ccccc2F)cc1	115743297	ZLVANJFVMCRFOS-UHFFFAOYSA-N	233.198	3.526	5	50	BHBA	
Cc1cccc2c3nc4ccccc4nc3n(C)c12	5017124	MHGOQFOGBFURFZ-UHFFFAOYSA-N	247.301	3.583	5	50	BHBA	
Cc1cc(C(C)(C)C)cc(C)c1[N+](=O)[O-]	74703	NZAWLDGUWOQFQA-UHFFFAOYSA-N	207.273	3.509	5	50	BHBA	in-vitro
C[C@H]1CC[C@]2(C)C3=C(CCC3)CC[N@+]2(C)C1	252461600	MYPNHOGWHLJRIM-APHBMKBZSA-N	220.380	3.506	5	50	BHBA	biogenic
O=[N+]([O-])c1ccc(C2CCCCC2)cc1	1602788	FUVKJYZTELKRRB-UHFFFAOYSA-N	205.257	3.643	5	50	BHBA	in-vitro
O=[N+]([O-])c1ccc(-c2ccc(Cl)cc2)cc1	2034039	HKWAORHMKKVNIB-UHFFFAOYSA-N	233.654	3.915	5	50	BHBA	
CC[C@H]1CC[C@]2(C)C3=C(CCC3)CC[N@+]2(C)C1	252462897	XEIRLELZFSWURC-IAOVAPTHSA-N	234.407	3.896	5	50	BHBA	biogenic
C[C@@H]1C[C@@H]([N+]2(C)CCCCC2)CC(C)(C)C1	1857801037	YXVQTBVBMWBYQI-ZIAGYGMSSA-N	224.412	3.832	5	50	BHBA	
Cc1cc([N+](=O)[O-])ccc1NCc1ccccc1	4982116	WPJTZCLHFWRBBC-UHFFFAOYSA-N	242.278	3.515	5	50	BHBA	
O=[N+]([O-])c1cccc(-c2cccc(Cl)c2)c1	82046444	SPTYCUZTHDNCNZ-UHFFFAOYSA-N	233.654	3.915	5	50	BHBA	
C/C(=C\c1ccc(Cl)cc1Cl)[N+](=O)[O-]	4709398	ZAQYCITZNLAPDI-GQCTYLIASA-N	232.066	3.631	5	50	BHBA	
NC(=S)c1cc2ccccc2c2ccccc12	72284526	IHRUNXUYYLHFBE-UHFFFAOYSA-N	237.327	3.627	5	50	BHBA	
Cc1ccc(Oc2ccccc2[N+](=O)[O-])cc1	242506	OSDQXPIRKIRPDH-UHFFFAOYSA-N	229.235	3.696	5	50	BHBA	
CC[C@H]1CCC[C@H]2CCCC[C@H]1[N+]2(C)C	101042667	OCAVUXHIHJFFPZ-BFHYXJOUSA-N	210.385	3.584	5	50	BHBA	
O=[N+]([O-])c1ccc(Cl)cc1Nc1ccccc1	3861187	FPKHZBVGKMTUHB-UHFFFAOYSA-N	248.669	3.992	5	50	BHBA	in-vitro
Cc1cc(C)c2[nH]c3nc4ccccc4nc3c2c1	5687707	JUOYIMZRGPYCIU-UHFFFAOYSA-N	247.301	3.881	5	50	BHBA	
O=[N+]([O-])c1cc2c3c(cccc3c1Cl)CC2	337334	BIAGLVOSHCXSQV-UHFFFAOYSA-N	233.654	3.500	5	50	BHBA	
Cc1ccc(-c2ccc([N+](=O)[O-])cc2)c(C)c1	675074380	VHWOERCAUDTRAC-UHFFFAOYSA-N	227.263	3.879	5	50	BHBA	
COc1cccc2c1ccc1ccc(O)cc12	43214958	UMCDUNLVQQGOMG-UHFFFAOYSA-N	224.259	3.707	5	50	BHBA	
O=[N+]([O-])c1ccc(Oc2ccccc2)c(F)c1	12398523	MCYJINKNZSJACB-UHFFFAOYSA-N	233.198	3.526	5	50	BHBA	
Cc1ccc2nc3c(nc2c1)[nH]c1ccccc13	5687794	ARPZPNBBRBBYSG-UHFFFAOYSA-N	233.274	3.573	5	50	BHBA	
Fc1cccc2nc3ccc(Cl)cc3nc12	1848350266	SJRPOOUJCCFUEI-UHFFFAOYSA-N	232.645	3.576	5	50	BHBA	
Cc1nc2ccccc2c2c(N)c3ccccc3n12	3281374	JXDDRDSPPIIJOQ-UHFFFAOYSA-N	247.301	3.531	5	50	BHBA	
O=Cc1c2ccccc2c(C=O)c2ccccc12	1607402	SBRUFOSORMQHES-UHFFFAOYSA-N	234.254	3.618	5	50	BHBA	in-vitro
CC[C@H]1C[C@]2(C)C3=C(CCCC3)CC[N@@+]2(C)C1	252462687	VIWFGNRJHKAKFA-XKQJLSEDSA-N	234.407	3.896	5	50	BHBA	biogenic
O=Cc1cc2cc3ccccc3cc2cc1C=O	2556290	HTKKRNQMBYGFMV-UHFFFAOYSA-N	234.254	3.618	5	50	BHBA	in-vitro
CCc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1	116855598	ZPIDQEHULWBSPU-UHFFFAOYSA-N	227.263	3.824	5	50	BHBA	
CSc1ccc(-c2cccc([N+](=O)[O-])c2)cc1	85476898	UCHHOWVIGUSTKS-UHFFFAOYSA-N	245.303	3.984	5	50	BHBA	in-vitro
CCC[N+]1(Cc2ccccc2)CCCCC1	146459926	LYKBLMJWMNSUCU-UHFFFAOYSA-N	218.364	3.597	5	50	BHBA	
Fc1ccc2nc3cc(Cl)ccc3nc2c1	1775955817	ZKZVLCYPXGOJQX-UHFFFAOYSA-N	232.645	3.576	5	50	BHBA	
CC1=C(C)C[C@H]([N+](=O)[O-])[C@H](c2ccccc2)C1	37629236	PKYKZQHSBSHEOP-KBPBESRZSA-N	231.295	3.546	5	50	BHBA	
O=[N+]([O-])c1cc(Cl)c(C(F)F)c(Cl)c1	263623067	DKMZKGGYLXKQCY-UHFFFAOYSA-N	242.008	3.839	5	50	BHBA	
Cc1cccc(NCc2cccc([N+](=O)[O-])c2)c1	280178	UFTNIYUMPWMQIL-UHFFFAOYSA-N	242.278	3.515	5	50	BHBA	
O=[N+]([O-])c1cc(Cl)c(Cl)c(C(F)F)c1	263624075	NEIPEZOTXBCDCU-UHFFFAOYSA-N	242.008	3.839	5	50	BHBA	
CCCCOc1c(Cl)ccc([N+](=O)[O-])c1F	261493779	JAGZLHOGSJDWEX-UHFFFAOYSA-N	247.653	3.566	5	50	BHBA	
CCCCCC[N+](C)(C)Cc1ccccc1	71769560	OCRHPUCRAFNCMN-UHFFFAOYSA-N	220.380	3.843	5	50	BHBA	
O=[N+]([O-])c1cc(Cl)cc(C(F)F)c1Cl	263624237	ONYUUXVFDHZDEK-UHFFFAOYSA-N	242.008	3.839	5	50	BHBA	
COCc1nc2ccccc2c2ccccc12	439904	VMMDBAKTQBPENK-UHFFFAOYSA-N	223.275	3.534	5	50	BHBA	
Cc1ccccc1CNc1cccc([N+](=O)[O-])c1	4839898	ZGMUFZZSZALRGL-UHFFFAOYSA-N	242.278	3.515	5	50	BHBA	
O=[N+]([O-])c1ccc(/C=C/c2ccccc2)cc1	80346	ZISCOWXWCHUSMH-VOTSOKGWSA-N	225.247	3.765	5	50	BHBA	in-vitro
CC(=O)Nc1cccc2cc3ccccc3cc12	399863	QRIJEPHXWKXBDD-UHFFFAOYSA-N	235.286	3.951	5	50	BHBA	
O=[N+]([O-])c1cc(Cl)c(Cl)cc1C(F)F	263625007	VZWJWAFUUQSZGY-UHFFFAOYSA-N	242.008	3.839	5	50	BHBA	
O=[N+]([O-])c1ccccc1CSc1ccccc1	160412	RYVXRZUGRXJNKJ-UHFFFAOYSA-N	245.303	3.887	5	50	BHBA	
O=[N+]([O-])c1cccc(-c2cc3ccccn3c2)c1	3881261	WDNGCEBMFLHBOX-UHFFFAOYSA-N	238.246	3.515	5	50	BHBA	biogenic
c1ccc2nc3c(nc2c1)oc1ccccc13	7814784	KUQYJVRYTBTUOX-UHFFFAOYSA-N	220.231	3.529	5	50	BHBA	
CCCC[N+]([O-])(CCCC)CCCC	2572271	QDTCBEZXBDUOCR-UHFFFAOYSA-N	201.354	3.701	5	50	BHBA	
C[C@H](Nc1ccccc1[N+](=O)[O-])c1ccccc1	4687474	ZXWZAJHMLLPWEU-NSHDSACASA-N	242.278	3.768	5	50	BHBA	
O=Cc1cc2ccccc2c2ccccc12	1577094	QECIGCMPORCORE-UHFFFAOYSA-N	206.244	3.806	5	50	BHBA	in-vitro
C=Cc1ccc(-c2ccccc2[N+](=O)[O-])cc1	142438873	IJEFVBQLWKKYTB-UHFFFAOYSA-N	225.247	3.905	5	50	BHBA	
O=[N+]([O-])c1ccc(C(F)F)c(Cl)c1Cl	263624928	VFYZVONZTBQKPP-UHFFFAOYSA-N	242.008	3.839	5	50	BHBA	
O=C(O)c1cccc2ccc3ccccc3c12	391312	HHZVGTSZLAQRSM-UHFFFAOYSA-N	222.243	3.691	5	50	BHBA	in-vitro
O=[N+]([O-])c1c(Cl)ccc(Cl)c1C(F)F	263625270	YFWNHFKBVXSCAW-UHFFFAOYSA-N	242.008	3.839	5	50	BHBA	
O=[N+]([O-])c1ccc(Cl)c(OC2CCCC2)c1	85476850	OOAYNYFPUNQORC-UHFFFAOYSA-N	241.674	3.570	5	50	BHBA	
O=c1cc(C(F)F)oc2c1ccc1ccccc12	4186859	KNUJYYIPVGGTID-UHFFFAOYSA-N	246.212	3.884	5	50	BHBA	
O=[N+]([O-])c1ccccc1-c1cc(F)ccc1F	675070232	SPONWQGNOWIFNC-UHFFFAOYSA-N	235.189	3.540	5	50	BHBA	
CC1=C(C)C[C@H](c2ccccc2)[C@@H]([N+](=O)[O-])C1	37629240	PKYKZQHSBSHEOP-KGLIPLIRSA-N	231.295	3.546	5	50	BHBA	
Nc1ccc2ccc3ccc(N)c4ccc1c2c34	2512234	BLYOXQBERINFDU-UHFFFAOYSA-N	232.286	3.748	5	50	BHBA	biogenic,in-vitro
O=[N+]([O-])c1ccccc1SCc1ccccc1	1399489	BNRRWFHXFMJHDW-UHFFFAOYSA-N	245.303	3.887	5	50	BHBA	
O=[N+]([O-])c1ccc(SCc2ccccc2)cc1	1399494	OIWYQDTUUYUAOX-UHFFFAOYSA-N	245.303	3.887	5	50	BHBA	in-vitro
O=C(O)Cc1ccc2ccc3ccccc3c2c1	330264	ZLXFMMQQGQQKFC-UHFFFAOYSA-N	236.270	3.620	5	50	BHBA	
O=[N+]([O-])c1cc(Cl)ccc1Nc1ccccc1	4578894	GYOVQZDXSHTPBS-UHFFFAOYSA-N	248.669	3.992	5	50	BHBA	in-vitro
c1ccc2c(c1)c1ccccc1c1[nH]cnc21	457215	WRQHNSKKYGHTLO-UHFFFAOYSA-N	218.259	3.869	5	50	BHBA	
O=[N+]([O-])c1ccc(-c2cccc(Cl)c2)cc1	74937831	KUKNPNHETDDFSQ-UHFFFAOYSA-N	233.654	3.915	5	50	BHBA	
CC(C)(C)c1ccc([N+]2(C)CCCC2)cc1	1775976806	QHDPXHSYKOAHFE-UHFFFAOYSA-N	218.364	3.715	5	50	BHBA	
C[N+](C)(C)CCC1(c2ccccc2)CCCCC1	218942442	KHOOUMWFOWBSNR-UHFFFAOYSA-N	246.418	3.985	5	50	BHBA	
O=[N+]([O-])c1cc(Cl)cc(Cl)c1Cl	33947778	ZYJBTGNUWOMRBG-UHFFFAOYSA-N	226.446	3.555	5	50	BHBA	in-vitro
CCOc1c2ccccc2nc2ccccc12	3908458	IETBVHNTSXTIDT-UHFFFAOYSA-N	223.275	3.787	5	50	BHBA	
O=[N+]([O-])c1ccccc1Oc1cccc(F)c1	57366710	NBOTZIVWUPAGGL-UHFFFAOYSA-N	233.198	3.526	5	50	BHBA	
CNCc1c2ccccc2cc2ccccc12	2539283	WRVHTDZJMNUGQN-UHFFFAOYSA-N	221.303	3.712	5	50	BHBA	in-vitro
Cc1cc(-c2ccccc2)cc(C)c1[N+](=O)[O-]	2166220	AWZXPCPKJAORSZ-UHFFFAOYSA-N	227.263	3.879	5	50	BHBA	
O=[N+]([O-])c1ccc(-c2ccco2)c(Cl)c1	448195	XTOCNTPPZLDXRT-UHFFFAOYSA-N	223.615	3.508	5	50	BHBA	
CCCC[N@+]1(C)CCC[C@@H]2CCCC[C@@H]21	1775965166	VYYXFFGKQYWSML-SOUVJXGZSA-N	210.385	3.586	5	50	BHBA	
O=[N+]([O-])c1ccc(-c2cc3ccccn3c2)cc1	752020	CCRXTYXEWWXCOM-UHFFFAOYSA-N	238.246	3.515	5	50	BHBA	biogenic
O=[N+]([O-])c1ccc(Oc2ccc(F)cc2)cc1	82702	QJTHFMCXPLYBAK-UHFFFAOYSA-N	233.198	3.526	5	50	BHBA	in-vitro
O=C(O)c1c2ccccc2cc2ccccc12	391311	XGWFJBFNAQHLEF-UHFFFAOYSA-N	222.243	3.691	5	50	BHBA	biogenic,in-vitro
O=[N+]([O-])c1cccc2c1sc1ccccc12	200880258	UXUXFILOIWQNPG-UHFFFAOYSA-N	229.260	3.963	5	50	BHBA	
O=[N+]([O-])c1c(C(F)(F)F)ccc2ccccc12	5518446	RPHGUVLHDYKZFT-UHFFFAOYSA-N	241.168	3.767	5	50	BHBA	
CCNc1ccc(-c2ccccc2)cc1[N+](=O)[O-]	4015017	CVWCYJBJPPCAML-UHFFFAOYSA-N	242.278	3.694	5	50	BHBA	
Cc1cc(C)c2ccc3cccc(O)c3c2n1	642881962	LKUMJHGHUVCDCJ-UHFFFAOYSA-N	223.275	3.710	5	50	BHBA	
O=[N+]([O-])c1ccc(CSc2ccccc2)cc1	162561	NGWOGIJJDCFNAL-UHFFFAOYSA-N	245.303	3.887	5	50	BHBA	
Cc1cccc(-c2ccc([N+](=O)[O-])cc2)c1	39018989	FKXLIELPNYJMJR-UHFFFAOYSA-N	213.236	3.570	5	50	BHBA	in-vitro
O=[N+]([O-])c1ccc(Oc2cccc(F)c2)cc1	612103	KEPNOAVJAHCJDK-UHFFFAOYSA-N	233.198	3.526	5	50	BHBA	
O=[N+]([O-])c1ccccc1Oc1ccccc1F	156911	XVZDYNSMGNIZSS-UHFFFAOYSA-N	233.198	3.526	5	50	BHBA	
Cc1ccccc1NCc1ccc([N+](=O)[O-])s1	279689	QUCLNKFTZFWDAC-UHFFFAOYSA-N	248.307	3.577	5	50	BHBA	
Cc1ccc2c(=O)c3ccccc3sc2c1	4787726	BQFSURDUHGBXFL-UHFFFAOYSA-N	226.300	3.723	5	50	BHBA	
CCn1c2ccccc2c2nc3ccccc3nc21	190018	IQAPAXYJGPZPMU-UHFFFAOYSA-N	247.301	3.758	5	50	BHBA	
O=Cc1c2ccccc2cc2ccccc12	1235187	YMNKUHIVVMFOFO-UHFFFAOYSA-N	206.244	3.806	5	50	BHBA	
CC[C@@H]1CC[C@]2(C)C3=C(CCC3)CC[N@@+]2(C)C1	247692634	XEIRLELZFSWURC-XYPHTWIQSA-N	234.407	3.896	5	50	BHBA	biogenic
O=[N+]([O-])c1cc(Cl)c(Cl)cc1Cl	1682071	IBRBMZRLVYKVRF-UHFFFAOYSA-N	226.446	3.555	5	50	BHBA	
CSc1ccccc1-c1ccc([N+](=O)[O-])cc1	34581253	CWBSWRVIZRRKMX-UHFFFAOYSA-N	245.303	3.984	5	50	BHBA	in-vitro
Cc1cccc(Oc2cccc([N+](=O)[O-])c2)c1	141670423	KUFLSCPZPQGGGQ-UHFFFAOYSA-N	229.235	3.696	5	50	BHBA	
C[C@@H]1CC[C@]2(C)C3=C(CCC3)CC[N@+]2(C)C1	245231912	MYPNHOGWHLJRIM-DAXOMENPSA-N	220.380	3.506	5	50	BHBA	biogenic
COC(=O)c1c2ccccc2cc2ccccc12	400397	PHOYNPDEAQEHQR-UHFFFAOYSA-N	236.270	3.780	5	50	BHBA	
C[C@@]12CCCCC1=Nc1ccc([N+](=O)[O-])cc12	4571247	DWGKJSWANFYAIX-ZDUSSCGKSA-N	230.267	3.513	5	50	BHBA	
CC(C)(C)c1ccc(Cl)c([N+](=O)[O-])c1	21992134	AGZGOTUKAZSIIO-UHFFFAOYSA-N	213.664	3.546	5	50	BHBA	in-vitro
CC[C@@H]1CCC[C@H]2CCCC[C@H]1[N+]2(C)C	101042666	OCAVUXHIHJFFPZ-MGPQQGTHSA-N	210.385	3.584	5	50	BHBA	
Cc1cccc2c1[nH]c1nc3ccccc3nc12	5926885	VQHJGAGABUJRIO-UHFFFAOYSA-N	233.274	3.573	5	50	BHBA	
O=[N+]([O-])c1cc(Cl)cc(Cl)c1C(F)F	263625185	XNFDSYAERKVIRH-UHFFFAOYSA-N	242.008	3.839	5	50	BHBA	
c1ccc2c(c1)ccc1c2nc2sccn21	45565	FVFOXXUSGYEFGL-UHFFFAOYSA-N	224.288	3.702	5	50	BHBA	
CCCCCCc1ccc([N+](=O)[O-])cc1	32173807	YLWXUZXLBPAZJZ-UHFFFAOYSA-N	207.273	3.718	5	50	BHBA	
Cc1ccc(-c2cccc([N+](=O)[O-])c2)cc1	32303164	VXPLSDQTIWIHJH-UHFFFAOYSA-N	213.236	3.570	5	50	BHBA	
CC[C@H]1C[C@]2(C)C3=C(CCCC3)CC[N@+]2(C)C1	252462685	VIWFGNRJHKAKFA-IAOVAPTHSA-N	234.407	3.896	5	50	BHBA	biogenic
O=[N+]([O-])c1ccc2[nH]c3ccc(Cl)cc3c2c1	438178	LFMZIXWIKSDZPY-UHFFFAOYSA-N	246.653	3.883	5	50	BHBA	
C[N+](C)(C)CC1(C2CCCCC2)CCCC1	1775964790	DBLMMITUQQMPFM-UHFFFAOYSA-N	224.412	3.833	5	50	BHBA	
O=[N+]([O-])c1cccc(SC2CCCC2)c1	261494408	WVTLHPQDGKJMCJ-UHFFFAOYSA-N	223.297	3.630	5	50	BHBA	
C[N+](C)(C)CCC1(c2ccccc2)CCCC1	1775970461	NLSQHBDNVMWRIA-UHFFFAOYSA-N	232.391	3.595	5	50	BHBA	
O=[N+]([O-])c1ccc(-c2cc(F)ccc2F)cc1	675068973	AFAUXHQWVGJOLO-UHFFFAOYSA-N	235.189	3.540	5	50	BHBA	
CC(=O)c1cc2ccc3cccnc3c2cc1C	45067929	DWBZYVLMVMHVMS-UHFFFAOYSA-N	235.286	3.899	5	50	BHBA	
O=[N+]([O-])c1ccc(Sc2ccccc2)cc1	500614	RJCBYBQJVXVVKB-UHFFFAOYSA-N	231.276	3.746	5	50	BHBA	in-vitro
O=[N+]([O-])c1ccccc1Oc1ccc(F)cc1	570612	LYUGUAHSQDRBNF-UHFFFAOYSA-N	233.198	3.526	5	50	BHBA	
Nc1ccc2ccc3c(N)ccc4ccc1c2c43	2512231	OWJJRQSAIMYXQJ-UHFFFAOYSA-N	232.286	3.748	5	50	BHBA	in-vitro
Cc1ccc2nc3ccccc3c(C=O)c2c1	4100751	PIBZGMVFXCKDER-UHFFFAOYSA-N	221.259	3.509	5	50	BHBA	
O=[N+]([O-])c1ccc(Nc2ccccc2)c(Cl)c1	4834168	VTRUWMBVCMYXOC-UHFFFAOYSA-N	248.669	3.992	5	50	BHBA	
Cc1ccccc1-c1cccc([N+](=O)[O-])c1	2522200	FLOWAYYOKMXTAH-UHFFFAOYSA-N	213.236	3.570	5	50	BHBA	in-vitro
C[C@H]1CC[C@]2(C)C3=C(CCC3)CC[N@@+]2(C)C1	252461601	MYPNHOGWHLJRIM-MAZHCROVSA-N	220.380	3.506	5	50	BHBA	biogenic
O=Cc1ccc2ccc3ccccc3c2c1	1595035	LHEOFIBQZSRTNC-UHFFFAOYSA-N	206.244	3.806	5	50	BHBA	
O=[N+]([O-])c1ccc(-c2cc(F)cc(F)c2)cc1	74937839	FQUXUZXTMUTJEE-UHFFFAOYSA-N	235.189	3.540	5	50	BHBA	in-vitro
CC(=O)c1cnc2ccc3ccccc3c2c1	3132228	DAHZLHKTRJVJPP-UHFFFAOYSA-N	221.259	3.591	5	50	BHBA	
c1ccc2c(c1)c1ccccc1c1nccnc21	1621214	KBBSSGXNXGXONI-UHFFFAOYSA-N	230.270	3.936	5	50	BHBA	
CSc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1	74937838	PLIRLGHOMAFEIB-UHFFFAOYSA-N	245.303	3.984	5	50	BHBA	in-vitro
CC(C)COc1ccc2cc([N+](=O)[O-])ccc2c1	261493786	JDWRNXUXYJBHEX-UHFFFAOYSA-N	245.278	3.783	5	50	BHBA	
O=[N+]([O-])c1ccc(C2CC2)c2ccccc12	113385534	CHOXFKFUEGIWTO-UHFFFAOYSA-N	213.236	3.625	5	50	BHBA	
C[C@@H]1C[C@H]([N+]2(C)CCCCC2)CC(C)(C)C1	1857801035	YXVQTBVBMWBYQI-KGLIPLIRSA-N	224.412	3.832	5	50	BHBA	
O=[N+]([O-])c1ccc2[nH]c(-c3ccccc3)cc2c1	24246	UNJRQDPTLDVHOR-UHFFFAOYSA-N	238.246	3.743	5	50	BHBA	
O=[N+]([O-])c1ccc(Sc2ccc(F)cc2)cc1	169925	SORUMIWSFRGDCF-UHFFFAOYSA-N	249.266	3.885	5	50	BHBA	in-vitro
CC(=O)Nc1ccc2cc3ccccc3cc2c1	402219	NEXGLKJLQODWDW-UHFFFAOYSA-N	235.286	3.951	5	50	BHBA	
Oc1ncc2c3ccccc3c3ccccc3c2n1	498049228	CIVBGLMVZGQCJN-UHFFFAOYSA-N	246.269	3.642	5	50	BHBA	
O=[N+]([O-])c1ccc2c(c1)Cc1cc(Cl)ccc1-2	1687595	HJFWZNLUJDRROD-UHFFFAOYSA-N	245.665	3.819	5	50	BHBA	in-vitro
c1ccc2c(c1)ccc1c3c(nnc12)CCCC3	336802	PQNSIVGDFCPBGF-UHFFFAOYSA-N	234.302	3.662	5	50	BHBA	
Cc1cccc(NCc2ccc([N+](=O)[O-])s2)c1	2893989	PRKLVHHQIPDVDC-UHFFFAOYSA-N	248.307	3.577	5	50	BHBA	
N=C1CCCCCCCCCC[C@H]1[N+](=O)[O-]	71785611	XDXOTBRDZHGBGG-GFCCVEGCSA-N	226.320	3.566	5	50	BHBA	
Cc1ccc(F)c(-c2ccc([N+](=O)[O-])cc2)c1	85477153	DFLMFVBMAZNQQI-UHFFFAOYSA-N	231.226	3.709	5	50	BHBA	in-vitro
CCn1c2ccccc2c2cc([N+](=O)[O-])ccc21	1842147	WONHLSYSHMRRGO-UHFFFAOYSA-N	240.262	3.723	5	50	BHBA	biogenic,in-vitro
O=[N+]([O-])c1c(C(F)F)ccc(Cl)c1Cl	263623197	FNTZGLCSXIFAIZ-UHFFFAOYSA-N	242.008	3.839	5	50	BHBA	
O=[N+]([O-])c1cc(Cl)cc2sc(Cl)nc12	217962385	VBXOKINKCGFIAF-UHFFFAOYSA-N	249.078	3.511	5	50	BHBA	
CCCC[N+]1(CC2CCCC2)CCCC1	1775976437	MFKNITSWTCEASQ-UHFFFAOYSA-N	210.385	3.587	5	50	BHBA	
Cc1ccc(NCc2ccc([N+](=O)[O-])s2)cc1	280367	REJVHXYMOQINDA-UHFFFAOYSA-N	248.307	3.577	5	50	BHBA	
Cc1ccccc1Oc1ccccc1[N+](=O)[O-]	1718034	GIPFZNBCINBEIJ-UHFFFAOYSA-N	229.235	3.696	5	50	BHBA	
CC1=C(C)C[C@@H]([N+](=O)[O-])[C@@H](c2ccccc2)C1	37629242	PKYKZQHSBSHEOP-ZIAGYGMSSA-N	231.295	3.546	5	50	BHBA	
Cc1ccc(-c2ccccc2)c([N+](=O)[O-])c1	3129849	CAXAVZJOAGEUIU-UHFFFAOYSA-N	213.236	3.570	5	50	BHBA	
CC(C)(c1ccccc1)c1ccc([N+](=O)[O-])cc1	3080653	PLUFIEMAHLUXSZ-UHFFFAOYSA-N	241.290	3.921	5	50	BHBA	
O=[N+]([O-])c1cccc(/C=C/c2ccccc2)c1	620362	NJYCKJGNJMIWCQ-MDZDMXLPSA-N	225.247	3.765	5	50	BHBA	
CCCC[N@+]1(C)CCC[C@@H]2CCCC[C@H]21	1775965165	VYYXFFGKQYWSML-RRFJBIMHSA-N	210.385	3.586	5	50	BHBA	
CCCSc1ccc(Cl)cc1[N+](=O)[O-]	2877313	UPTVAUWRMRJHMI-UHFFFAOYSA-N	231.704	3.750	5	50	BHBA	
C[C@@H](Nc1ccccc1[N+](=O)[O-])c1ccccc1	4687475	ZXWZAJHMLLPWEU-LLVKDONJSA-N	242.278	3.768	5	50	BHBA	
O=[N+]([O-])c1ccc(Cl)c(Cl)c1C(F)F	263623455	HQOBFKRBTNYLQW-UHFFFAOYSA-N	242.008	3.839	5	50	BHBA	
O=[N+]([O-])c1ccccc1Sc1ccccc1	581316	ZPWNCSAEXUDWTN-UHFFFAOYSA-N	231.276	3.746	5	50	BHBA	in-vitro
Cc1ccc(CNc2ccc([N+](=O)[O-])cc2)cc1	5159587	CLCGHMOCOKRPMX-UHFFFAOYSA-N	242.278	3.515	5	50	BHBA	
CC[C@H]1CC[C@]2(C)C3=C(CCC3)CC[N@@+]2(C)C1	252462898	XEIRLELZFSWURC-XKQJLSEDSA-N	234.407	3.896	5	50	BHBA	biogenic
O=[N+]([O-])c1ccc(Cl)c(C(F)F)c1Cl	263624883	UWNLPDNDPWTXBB-UHFFFAOYSA-N	242.008	3.839	5	50	BHBA	
O=[N+]([O-])c1cccc(Oc2ccc(F)cc2)c1	139983580	KTAZFKZIBVXWQR-UHFFFAOYSA-N	233.198	3.526	5	50	BHBA	
Cc1cc(-c2ccc([N+](=O)[O-])cc2)ccc1F	74937828	HPLQKYKRWQAUCQ-UHFFFAOYSA-N	231.226	3.709	5	50	BHBA	
Cn1c2c3ccccc3nc-2cc2ccccc21	898100	KURWKDDWCJELSV-UHFFFAOYSA-N	232.286	3.831	5	50	BHBA	biogenic,in-vitro
CCCC[N@+]1(C)CCC[C@H]2CCCC[C@@H]21	1775965163	VYYXFFGKQYWSML-QLFBSQMISA-N	210.385	3.586	5	50	BHBA	
CC[C@@H]1C[C@]2(C)C3=C(CCCC3)CC[N@@+]2(C)C1	252462688	VIWFGNRJHKAKFA-XYPHTWIQSA-N	234.407	3.896	5	50	BHBA	biogenic
Cc1cc(C)c2ccc3c(C)ccnc3c2n1	207622875	RWHMFNNPBWGBTM-UHFFFAOYSA-N	222.291	3.708	5	50	BHBA	
C[C@@H]1CC[C@]2(C)C3=C(CCC3)CC[N@@+]2(C)C1	245231915	MYPNHOGWHLJRIM-WQVCFCJDSA-N	220.380	3.506	5	50	BHBA	biogenic
Cc1cc(-c2cccc([N+](=O)[O-])c2)ccc1F	85476927	UQQYALVXZPMJOW-UHFFFAOYSA-N	231.226	3.709	5	50	BHBA	in-vitro
O=C(O)c1ccc2cc3ccccc3cc2c1	164010	RZRJYURCNBXIST-UHFFFAOYSA-N	222.243	3.691	5	50	BHBA	in-vitro
Cc1ccc(NCc2ccccc2)cc1[N+](=O)[O-]	2167996	PZHYWYXHNFFMRO-UHFFFAOYSA-N	242.278	3.515	5	50	BHBA