smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)[C@H]12	239259357	ZCAJZEBWTXTYLJ-CUYVQJCZSA-N	416.342	0.860	5	50	HCBA	
CCN(CC)S(=O)(=O)CCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1C(=O)OC	170604988	FSRLUVBWNJXUBO-UHFFFAOYSA-N	423.469	0.331	5	50	HCBA	
Cc1cc(=O)c2c(O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc3cc2o1	6069586	SBVZTBIAKFTNIJ-CZNQJBLBSA-N	404.371	0.139	5	50	HCBA	
CCn1nnc(NC(=S)NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)n1	12860894	OUOFJINLWPDCSO-UHFFFAOYSA-N	406.428	0.565	5	50	HCBA	
O=[N+]([O-])c1cc(N[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)cc(Oc2ccc(F)cc2)c1	245237981	AUECOLJLUKVGAK-RSJGLCBASA-N	410.354	0.738	5	50	HCBA	biogenic
CCn1c(=N)c(C(=O)NCCN2CCOCC2)cc2c(=O)n3cccc(C)c3nc21	788792	ARFSPLHGBKDGRM-UHFFFAOYSA-N	410.478	0.519	5	50	HCBA	
O=[N+]([O-])c1cc(N[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)cc(Sc2ccccc2)c1	245238360	LWUWLBFOJMOOIA-CWQOZTLDSA-N	408.432	0.958	5	50	HCBA	biogenic
Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O	538083	OEBPANQZQGQPHF-UHFFFAOYSA-N	405.455	0.331	5	50	HCBA	biogenic,investigational
Cn1c(CN2CCOCC2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1O	15009531	HMBPPWBIPQSKLM-UHFFFAOYSA-N	408.440	0.992	5	50	HCBA	
Cn1c(=O)c2c(nc(Br)n2CC(=O)c2cccc([N+](=O)[O-])c2)n(C)c1=O	13014472	JPBCMFXNEXQSEL-UHFFFAOYSA-N	422.195	0.987	5	50	HCBA	
CCCN1C(=O)NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(C)C[C@H]32)C1=O	230038685	LKOYTYUHBYDIHR-HNAYVOBHSA-N	401.423	0.746	5	50	HCBA	
Cn1c(=O)c2c(ncn2CC(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)n(C)c1=O	13534283	VPKPTDRWMGHRGS-UHFFFAOYSA-N	415.391	0.590	5	50	HCBA	
CCN1C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCOC[C@H]32)C(=O)N(C)C1=S	230030497	PHOPZJRCRZXCIH-KBXCAEBGSA-N	404.448	0.948	5	50	HCBA	
O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(C(=S)NC[C@@H]3CCCO3)CC2)cc1	1056511	UMEZOGFKDMDUAS-AWEZNQCLSA-N	414.509	0.955	5	50	HCBA	
CCN(CC)S(=O)(=O)c1ccc(N2CCC(O)(C(N)=O)CC2)c([N+](=O)[O-])c1	240465917	GBJAESVYCWUFAF-UHFFFAOYSA-N	400.457	0.442	5	50	HCBA	
CNC(=O)[C@H](CO)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1[N+](=O)[O-]	170595674	QUCJXJRYLOITJE-AWEZNQCLSA-N	400.457	0.678	5	50	HCBA	
COc1ccc(-n2nnnc2S(=O)(=O)CC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1	9328020	QOVXWGSXMOYFTO-UHFFFAOYSA-N	418.391	0.992	5	50	HCBA	
COC(=O)C(=O)c1c(C(=O)OC)nc2nnc(N)n2c1-c1cccc([N+](=O)[O-])c1	16942712	DPCDHGHJBKBXFP-UHFFFAOYSA-N	400.307	0.424	5	50	HCBA	
O=C(CN1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1)N1CCOCC1	54959727	RELFJANSUSXLMY-UHFFFAOYSA-N	419.482	0.412	5	50	HCBA	
C[C@H](CNc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1)c1nncn1C	170606519	KDVOHUNMPCRLLM-GFCCVEGCSA-N	410.456	0.960	5	50	HCBA	
Cc1cccn2c(=O)c3cc(S(C)(=O)=O)c(=N)n(CCN4CCOCC4)c3nc12	1775976046	IKGNQXPEHGOSCA-UHFFFAOYSA-N	417.491	0.173	5	50	HCBA	
CN1C(=O)N[C@@H](c2cccc([N+](=O)[O-])c2)C2=C1CN([C@@H]1CCS(=O)(=O)C1)C2=O	12416649	IOYSJEXGDAABJA-DOMZBBRYSA-N	406.420	0.574	5	50	HCBA	
CCN1CCN2c3ccc([N+](=O)[O-])cc3CC3(C(=O)N(C)C(=O)N(C)C3=O)[C@H]2C1	245309376	CJLHRWBZODUCSQ-OAHLLOKOSA-N	401.423	0.698	5	50	HCBA	
CC(=O)Nc1ccc(S(=O)(=O)N[C@H](CO)[C@H](O)c2ccc([N+](=O)[O-])cc2)cc1	19593739	JDZZGQLQLNAOKI-IAGOWNOFSA-N	409.420	0.926	5	50	HCBA	
CN(C)S(=O)(=O)c1ccc(NC(=O)Cn2c(=O)oc3cc([N+](=O)[O-])ccc32)nc1	170619869	NLEFAWYHJGROEC-UHFFFAOYSA-N	421.391	0.787	5	50	HCBA	
CC(C)(C)OC(=O)N1CC(NS(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)(C(N)=O)C1	225656577	CZCJNMMPDAZWMF-UHFFFAOYSA-N	414.440	0.489	5	50	HCBA	
CC(C)n1c(=N)c(C(=O)NCCN2CCOCC2)cc2c(=O)n3ccccc3nc21	794702	VWYCILFZIKGFGI-UHFFFAOYSA-N	410.478	0.772	5	50	HCBA	
CCOC(=O)[C@H]1CCN2c3ccc([N+](=O)[O-])cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2C1	248319357	QENNDIHQKKQBCK-IINYFYTJSA-N	416.390	0.651	5	50	HCBA	
CN1C(=O)N[C@H](c2cccc([N+](=O)[O-])c2)C2=C1CN([C@H]1CCS(=O)(=O)C1)C2=O	12416654	IOYSJEXGDAABJA-SWLSCSKDSA-N	406.420	0.574	5	50	HCBA	
Cc1n[n+]2c(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c(C)[nH]n2c1[N+](=O)[O-]	12371997	RITWSGZQIAZRFF-UHFFFAOYSA-O	411.402	0.823	5	50	HCBA	
CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCN2CCOCC2)c1=N	788666	PYXAIPOMQPZIPD-UHFFFAOYSA-N	411.462	0.946	5	50	HCBA	
Cn1cc([N+](=O)[O-])c(C(=O)NC[C@@H](O)CNC(=O)c2cnc3ccsc3c2)n1	1875360474	ATJHUSQVGZBXJA-JTQLQIEISA-N	404.408	0.459	5	50	HCBA	
O=[N+]([O-])c1cc(N[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)cc(Sc2ccccc2)c1	245238363	LWUWLBFOJMOOIA-RSJGLCBASA-N	408.432	0.958	5	50	HCBA	biogenic
N=c1nc([C@@H]2CCN(C(=O)[C@@H]3CCCN3C(=O)c3ccc([N+](=O)[O-])s3)C2)[nH][nH]1	1875360836	JYWYMJUVHGKZSK-ZJUUUORDSA-N	405.440	0.808	5	50	HCBA	
Cc1cc([N+](=O)[O-])nn1Cc1noc(C(=O)NCCNC(=O)c2ccc(F)cc2)n1	12446639	OZBLONMFQNXELB-UHFFFAOYSA-N	417.357	0.830	5	50	HCBA	
C[C@@H](CNc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1)c1nncn1C	170606518	KDVOHUNMPCRLLM-LBPRGKRZSA-N	410.456	0.960	5	50	HCBA	
O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(C(=S)NC[C@H]3CCCO3)CC2)cc1	1056508	UMEZOGFKDMDUAS-CQSZACIVSA-N	414.509	0.955	5	50	HCBA	
O=[N+]([O-])c1cc(N[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)cc(Oc2ccc(F)cc2)c1	245237978	AUECOLJLUKVGAK-CWQOZTLDSA-N	410.354	0.738	5	50	HCBA	biogenic
COC(=O)[C@@H]1C[C@H](O)[C@@H](N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)C1	229381693	JXDLAJRCJWXXBP-QEJZJMRPSA-N	413.452	0.214	5	50	HCBA	
NCCNS(=O)(=O)c1cccc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])c1	725373262	PBSLSQFLOVSOFL-UHFFFAOYSA-N	400.438	0.633	5	50	HCBA	
NCCNS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1	725373953	BWKJGIBQEVZZND-UHFFFAOYSA-N	400.438	0.633	5	50	HCBA	
C[C@@H](C(=O)O)n1c(=O)c2ccc3c(=O)n([C@@H](C)C(=O)O)c(=O)c4ccc(c1=O)c2c34	1942114398	RAYVOYSLMQHXBS-YUMQZZPRSA-N	410.338	0.357	5	50	HCBA	
CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]12	245226864	PHMDTYPSXBJNRO-CUYVQJCZSA-N	416.342	0.860	5	50	HCBA	
CN1C(=O)N[C@@H](c2cccc([N+](=O)[O-])c2)C2=C1CN([C@H]1CCS(=O)(=O)C1)C2=O	12416653	IOYSJEXGDAABJA-WFASDCNBSA-N	406.420	0.574	5	50	HCBA	
O=C(O)CCn1c(=O)c2ccc3c(=O)n(CCC(=O)O)c(=O)c4ccc(c1=O)c2c34	4165943	ZEZKVZVQCFLZIA-UHFFFAOYSA-N	410.338	0.015	5	50	HCBA	
O=C(COc1ccc(/C=C/c2nc(O)[nH]c(=O)c2[N+](=O)[O-])cc1)N1CCOCC1	8914628	BJZZSLXXTIXVHM-ZZXKWVIFSA-N	402.363	0.792	5	50	HCBA	
CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)[C@@H]12	169683547	ZCAJZEBWTXTYLJ-GJRWTSMGSA-N	416.342	0.860	5	50	HCBA	
Cn1cc([N+](=O)[O-])c(C(=O)NC[C@H](O)CNC(=O)c2cnc3ccsc3c2)n1	1875360476	ATJHUSQVGZBXJA-SNVBAGLBSA-N	404.408	0.459	5	50	HCBA	
Cc1c([N+](=O)[O-])cnn1CCC(=O)Nc1cnn(C)c1C(=O)NCc1cnn(C)c1	2804965	LCGFJVDIJZJCRR-UHFFFAOYSA-N	415.414	0.526	5	50	HCBA	
COc1ccc([N+](=O)[O-])cc1N(CC(=O)N1CCC(C(N)=O)CC1)S(C)(=O)=O	16393682	MHYHRVGQTMFXQT-UHFFFAOYSA-N	414.440	0.093	5	50	HCBA	
O=C1N[C@H]2CN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC[C@H]2N1C1CCNCC1	725374228	KVXWUDSGZILRAX-UONOGXRCSA-N	409.468	0.504	5	50	HCBA	
N=c1nc([C@H]2CCN(C(=O)[C@@H]3CCCN3C(=O)c3ccc([N+](=O)[O-])s3)C2)[nH][nH]1	1875360832	JYWYMJUVHGKZSK-UWVGGRQHSA-N	405.440	0.808	5	50	HCBA	
CCOC(=O)N1CCN2c3ccc([N+](=O)[O-])cc3C[C@@](C(=O)O)(C(=O)NC)[C@H]2C1	245325963	IGNXNFFZFIXBJZ-KDOFPFPSSA-N	406.395	0.615	5	50	HCBA	
CN1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N2CCC(C(N)=O)CC2)CC1	22298907	FNXVBWQEINROBP-UHFFFAOYSA-N	411.484	0.233	5	50	HCBA	
CC(=O)Nc1ccc(S(=O)(=O)N[C@H](CO)[C@@H](O)c2ccc([N+](=O)[O-])cc2)cc1	19593735	JDZZGQLQLNAOKI-SJORKVTESA-N	409.420	0.926	5	50	HCBA	
CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)[C@H]12	239259358	ZCAJZEBWTXTYLJ-QZNHQWIBSA-N	416.342	0.860	5	50	HCBA	
O=c1[nH]cnc2c1CN(c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1)CC2	170685846	JDBFKUWZNDDTKW-UHFFFAOYSA-N	421.435	0.262	5	50	HCBA	
CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](CO)[C@H](O)c2ccc([N+](=O)[O-])cc2)cc1	19593737	JDZZGQLQLNAOKI-DLBZAZTESA-N	409.420	0.926	5	50	HCBA	
CCN1CCN(C(=O)CN(c2cc([N+](=O)[O-])ccc2OC)S(C)(=O)=O)CC1	16448649	RLOZCBBTXGRDRM-UHFFFAOYSA-N	400.457	0.534	5	50	HCBA	
CNC(=O)[C@H](O)CNc1ccc(S(=O)(=O)NC2CCC(C)CC2)cc1[N+](=O)[O-]	225435467	UYFLBZNOSZLZMN-ZEPSKSRBSA-N	414.484	0.971	5	50	HCBA	
COCCCNC(=S)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1	16276672	MNFXPLNCGRHIKK-UHFFFAOYSA-N	402.498	0.812	5	50	HCBA	
N=c1nc([C@H]2CCN(C(=O)[C@H]3CCCN3C(=O)c3ccc([N+](=O)[O-])s3)C2)[nH][nH]1	1875360834	JYWYMJUVHGKZSK-VHSXEESVSA-N	405.440	0.808	5	50	HCBA	
O=[N+]([O-])c1cc(N[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc(Sc2ccccc2)c1	245238361	LWUWLBFOJMOOIA-DISONHOPSA-N	408.432	0.958	5	50	HCBA	biogenic
CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](CO)[C@@H](O)c2ccc([N+](=O)[O-])cc2)cc1	19593733	JDZZGQLQLNAOKI-IRXDYDNUSA-N	409.420	0.926	5	50	HCBA	
COCn1nccc1S(=O)(=O)NCCc1cc(OC)c(OC)cc1[N+](=O)[O-]	170606676	RXCQWBIBUIJXFL-UHFFFAOYSA-N	400.413	0.933	5	50	HCBA	
O=[N+]([O-])c1ccc(CS(=O)(=O)N2CCN(S(=O)(=O)c3cc[nH]n3)CC2)cc1	328593879	UQAIFCFQTUUREJ-UHFFFAOYSA-N	415.453	0.154	5	50	HCBA	
CN(C)CCn1c(=O)c2ccc3c(=O)n(CCN(C)C)c(=O)c4ccc(c1=O)c2c34	3975314	HPJFXFRNEJHDFR-UHFFFAOYSA-N	408.458	0.189	5	50	HCBA	
N=c1nc([C@@H]2CCN(C(=O)[C@H]3CCCN3C(=O)c3ccc([N+](=O)[O-])s3)C2)[nH][nH]1	1875360831	JYWYMJUVHGKZSK-NXEZZACHSA-N	405.440	0.808	5	50	HCBA	
O=C([C@H](c1ccccc1)n1cnnn1)N1C[C@@H]2C[C@H](C1)c1ccc([N+](=O)[O-])c(=O)n1C2	409413309	KDVROUABVPNDPN-JOQOYGCGSA-N	421.417	0.978	5	50	HCBA	biogenic
COC(=O)[C@@H](C)NC(=O)c1ccc(NCCCN2CCNC(=O)C2)c([N+](=O)[O-])c1	485991681	DXYDPXLYSMNAIZ-GFCCVEGCSA-N	407.427	0.120	5	50	HCBA	
O=C1N[C@H]2CN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC[C@@H]2N1C1CCNCC1	725374226	KVXWUDSGZILRAX-KBPBESRZSA-N	409.468	0.504	5	50	HCBA	
COc1ccc(S(=O)(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1[N+](=O)[O-]	9971581	VYQPGDRNRXLGFL-UHFFFAOYSA-N	415.449	0.772	5	50	HCBA	
O=[N+]([O-])c1cc(N[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc(Oc2ccc(F)cc2)c1	245237979	AUECOLJLUKVGAK-DISONHOPSA-N	410.354	0.738	5	50	HCBA	biogenic
COC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCCN2CCOCC2)c1=N	788688	XFFURGYJKJCNIO-UHFFFAOYSA-N	411.462	0.946	5	50	HCBA	
O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1	2097863	DYCJFJRCWPVDHY-LSCFUAHRSA-N	419.419	0.638	5	50	HCBA	biogenic,in-vivo
CCn1cc([C@H]2CS(=O)(=O)CCN2S(=O)(=O)c2ccccc2[N+](=O)[O-])cn1	170613257	ITXPLBRWWWJEDK-CQSZACIVSA-N	414.465	0.972	5	50	HCBA	
CNC(=O)[C@@H](CO)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1[N+](=O)[O-]	170595673	QUCJXJRYLOITJE-CQSZACIVSA-N	400.457	0.678	5	50	HCBA	
O=C([C@H](c1ccccc1)n1cnnn1)N1C[C@@H]2C[C@@H](C1)c1ccc([N+](=O)[O-])c(=O)n1C2	1772492850	KDVROUABVPNDPN-YEWWUXTCSA-N	421.417	0.978	5	50	HCBA	
CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]12	12379832	PHMDTYPSXBJNRO-GPINWOSQSA-N	416.342	0.860	5	50	HCBA	
CN1C(=O)N[C@H](c2cccc([N+](=O)[O-])c2)C2=C1CN([C@@H]1CCS(=O)(=O)C1)C2=O	12416651	IOYSJEXGDAABJA-IUODEOHRSA-N	406.420	0.574	5	50	HCBA	
O=C(CCn1cc([N+](=O)[O-])cn1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	1009277	WZNGCIXHUPPLLZ-UHFFFAOYSA-N	409.424	0.841	5	50	HCBA	
CS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(NCCN3CCOCC3)c2)CC1	19849694	PCIXEAQSXJGDAF-UHFFFAOYSA-N	413.500	0.421	5	50	HCBA	
CCOC(=O)N1CCN(C(=O)CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)CC1	16213954	WBUXJVZVWCHRAO-UHFFFAOYSA-N	414.440	0.662	5	50	HCBA	
Cn1cc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)cn1	2803530	CRVYGHHUPCOIDR-UHFFFAOYSA-N	415.453	0.024	5	50	HCBA	
CCN1C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCOC[C@H]32)C(=O)N(C)C1=S	230030491	PHOPZJRCRZXCIH-KSSFIOAISA-N	404.448	0.948	5	50	HCBA	
O=[N+]([O-])c1cc(N[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc(Sc2ccccc2)c1	245238362	LWUWLBFOJMOOIA-MDMSPXHWSA-N	408.432	0.958	5	50	HCBA	biogenic
O=[N+]([O-])c1cc(N[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc(Oc2ccc(F)cc2)c1	245237980	AUECOLJLUKVGAK-MDMSPXHWSA-N	410.354	0.738	5	50	HCBA	biogenic
O=C([C@@H](c1ccccc1)n1cnnn1)N1C[C@@H]2C[C@H](C1)c1ccc([N+](=O)[O-])c(=O)n1C2	409413307	KDVROUABVPNDPN-JCKWVBRZSA-N	421.417	0.978	5	50	HCBA	
CON(C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N(C)CCN1CCCS1(=O)=O	751963167	YQYJPEGWJFMJQN-UHFFFAOYSA-N	422.485	0.248	5	50	HCBA	
CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]12	245226865	PHMDTYPSXBJNRO-QZNHQWIBSA-N	416.342	0.860	5	50	HCBA	
CCn1cc([C@@H]2CS(=O)(=O)CCN2S(=O)(=O)c2ccccc2[N+](=O)[O-])cn1	170613256	ITXPLBRWWWJEDK-AWEZNQCLSA-N	414.465	0.972	5	50	HCBA	
CCCN1C(=O)NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(C)C[C@H]32)C1=O	230038680	LKOYTYUHBYDIHR-KXBFYZLASA-N	401.423	0.746	5	50	HCBA	
NCCNS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1	170615015	GAFOLVHRGMBTKL-UHFFFAOYSA-N	400.438	0.633	5	50	HCBA	
COCCCn1c(=N)c(C(=O)N2CCN(C)CC2)cc2c(=O)n3cccc(C)c3nc21	2508791	VSPBTSWEZZOJSP-UHFFFAOYSA-N	424.505	0.861	5	50	HCBA	
Cn1c(=O)c2c(nc(SCC(=O)Nc3ccccc3[N+](=O)[O-])n2C)n(C)c1=O	9331483	AZMKCQMEKRKQGJ-UHFFFAOYSA-N	404.408	0.610	5	50	HCBA	
CNC(=O)[C@@H](O)CNc1ccc(S(=O)(=O)NC2CCC(C)CC2)cc1[N+](=O)[O-]	225435515	UYFLBZNOSZLZMN-PPUFBPAQSA-N	414.484	0.971	5	50	HCBA	
O=[N+]([O-])c1cccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCCCC3)CC2)c1	12428861	UWLAVLOZLRLALS-UHFFFAOYSA-N	418.497	0.632	5	50	HCBA	
Cn1cc(S(=O)(=O)N2CCN(CC(=O)Nc3cccc([N+](=O)[O-])c3)CC2)cn1	36007051	YMMDMDASHRCOHY-UHFFFAOYSA-N	408.440	0.273	5	50	HCBA	
O=C1N[C@@H]2CN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC[C@@H]2N1C1CCNCC1	725374227	KVXWUDSGZILRAX-KGLIPLIRSA-N	409.468	0.504	5	50	HCBA	
Cc1nonc1OCCN1CCN(c2cc3c(cc2[N+](=O)[O-])n(C)c(=O)n3C)CC1	55231662	IXYOIVZPVGUAFB-UHFFFAOYSA-N	417.426	0.678	5	50	HCBA	
CCOc1cc([N+](=O)[O-])c(C(=O)NS(=O)(=O)c2c(N)noc2C)cc1OC	225856975	WEEZZKFJAYKXNQ-UHFFFAOYSA-N	400.369	0.999	5	50	HCBA	
O=C(CNC(=O)Cc1ccccc1)NCC(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1	4844591	HBYYKRZNACGRHU-UHFFFAOYSA-N	413.386	0.796	5	50	HCBA	
O=c1nc(O)nc2n(CCN(CCO)CCO)c3cc(Cl)c(Cl)cc3nc1-2	31947207	GKYCCOBALDWOCX-UHFFFAOYSA-N	414.249	0.590	5	50	HCBA	
CNS(=O)(=O)NC1CCN(CCC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])CC1	225518470	DQHVFTKQVHTUEX-UHFFFAOYSA-N	415.472	0.450	5	50	HCBA	
O=C1N[C@@H]2CN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC[C@H]2N1C1CCNCC1	725374229	KVXWUDSGZILRAX-ZIAGYGMSSA-N	409.468	0.504	5	50	HCBA	
CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]12	169685354	PHMDTYPSXBJNRO-GJRWTSMGSA-N	416.342	0.860	5	50	HCBA	
O=C(Nc1ccc([N+](=O)[O-])cc1)c1cccc(S(=O)(=O)N(CCO)CCO)c1	22340323	ROXRVYPYSIECJV-UHFFFAOYSA-N	409.420	0.822	5	50	HCBA	
CC(=O)N1CCN(c2ccc(C(=O)N(CCO)CC(F)F)cc2[N+](=O)[O-])CC1	225430422	QUPSPDNXJLMQRZ-UHFFFAOYSA-N	400.382	0.963	5	50	HCBA	
O=C(Nc1cccc([N+](=O)[O-])c1)c1cccc(S(=O)(=O)N(CCO)CCO)c1	2864671	YCRWMHQZCWMKKW-UHFFFAOYSA-N	409.420	0.822	5	50	HCBA	
COC(=O)[C@H](C)NC(=O)c1ccc(NCCCN2CCNC(=O)C2)c([N+](=O)[O-])c1	485991891	DXYDPXLYSMNAIZ-LBPRGKRZSA-N	407.427	0.120	5	50	HCBA