smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CC1=C(C(N)=O)[C@@H](c2cn(C)nc2C)n2c(s/c(=C/c3cccc([N+](=O)[O-])c3)c2=O)=N1	17102093	YNXJDWDBMVAFLK-YBYKNVHQSA-N	438.469	0.671	5	40	ICBB	
O=C(NCCNC(=O)c1nc(Cn2cc([N+](=O)[O-])cn2)no1)c1ccc2c(c1)OCO2	12375067	VAJCYNCZQLMSMO-UHFFFAOYSA-N	429.349	0.111	5	40	ICBB	
C[N+](C)(CCOC(c1ccccc1)c1ccccc1)[C@@H]1O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]1O	504418690	OAIGZXXQYIJBLR-DMPNSMEDSA-O	432.493	0.761	5	40	ICBB	
CCOC(=O)c1c([N+](=O)[O-])cnn1[C@@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	5519786	DDJIQUDESRUYJL-DRPJVOAASA-N	443.365	0.292	5	40	ICBB	
CC(=O)Nc1c([N+](=O)[O-])ncn1[C@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	4879998	KNMYYGDKEDVLRB-VLXAULBPSA-N	428.354	0.074	5	40	ICBB	
O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)N1CCOCC1	3364414	NJCYLKPWIXIYAH-UHFFFAOYSA-N	440.478	0.067	5	40	ICBB	
NS(=O)(=O)c1cc([N+](=O)[O-])c(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)s1	78809042	WNOHEZHXKJNFIO-UHFFFAOYSA-N	446.532	0.956	5	40	ICBB	
CC(=O)O[C@H](C)C(=O)OCC[N+](C)(C)CC[N+](C)(C)CCOC(=O)[C@@H](C)OC(C)=O	5751097	HINKDUNMQBHSRV-HZPDHXFCSA-N	434.530	0.129	5	40	ICBB	
O=C(NCc1ccccc1)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1	9600302	DVVUJOIRXPMRKW-KRWDZBQOSA-N	448.457	0.374	5	40	ICBB	
CON(C)C(=O)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1	36339732	YUVXZGNNMVPSQD-UHFFFAOYSA-N	442.494	0.852	5	40	ICBB	
O=[N+]([O-])c1ccc(N[C@H]2[C@H](O)[C@H](O)[C@H](CO)O[C@H]2OCc2ccccc2)c([N+](=O)[O-])c1	35240699	YTLQCQXGFDPYOV-QXCZDIPSSA-N	435.389	0.939	5	40	ICBB	
O=c1[nH]c2c(c(=O)[nH]1)Cc1c(N3CCOCC3)cc(N3CCOCC3)c([N+](=O)[O-])c1O2	59442725	GLCOFMGGAUOCOZ-UHFFFAOYSA-N	431.405	0.341	5	40	ICBB	
CCS(=O)(=O)NCCCNS(=O)(=O)c1ccc(Br)c([N+](=O)[O-])c1	79108431	BIPAEWXHIQXKMP-UHFFFAOYSA-N	430.302	0.965	5	40	ICBB	
CCOC(=O)[C@H]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)NC(=O)N(C)C3=O)[C@@H]2C1	17014366	BXQJZILBJOAUSY-ORBZYBPHSA-N	430.417	0.994	5	40	ICBB	
NS(=O)(=O)c1ccc(NC(=O)COC(=O)CNC(=O)c2cccc([N+](=O)[O-])c2)cc1	3378494	DOBUQLLXJMEQSR-UHFFFAOYSA-N	436.402	0.154	5	40	ICBB	
CN1CCN(S(=O)(=O)c2ccc(NC3CCS(=O)(=O)CC3)c([N+](=O)[O-])c2)CC1	79016283	USQADARQAXSCJO-UHFFFAOYSA-N	432.524	0.520	5	40	ICBB	
COc1ccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@](C(OC(C)=O)OC(C)=O)(O4)[C@H]3C2=O)c([N+](=O)[O-])c1	100059822	XPCQTJWFEXSYPN-ROYATCLZSA-N	446.368	0.869	5	40	ICBB	
Cc1ccc([N+](=O)[O-])cc1N([C@@H](C)C(=O)NCCCN1CCOCC1)S(C)(=O)=O	220391980	ZJDDNSRBYBSEMA-HNNXBMFYSA-N	428.511	0.896	5	40	ICBB	
CC(=O)N(C)CC(=O)N1CC[C@H](N2C(=O)O[C@H]3CN(c4ccc([N+](=O)[O-])cc4F)C[C@H]32)C1	1615002298	VMOSCWRGDFBSSL-QGTPRVQTSA-N	449.439	0.823	5	40	ICBB	
COc1ccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@@](C(OC(C)=O)OC(C)=O)(O4)[C@H]3C2=O)c([N+](=O)[O-])c1	9356243	XPCQTJWFEXSYPN-QCBUCWTNSA-N	446.368	0.869	5	40	ICBB	
O=[N+]([O-])c1ccc(S(=O)(=O)N(C[C@H](O)CN(CCO)CCO)c2ccccc2)cc1	2200392	UYVLOINTTVJIQY-GOSISDBHSA-N	439.490	0.438	5	40	ICBB	
CN1CCN(C(=O)CSc2nnc(CNC(=O)c3cccc([N+](=O)[O-])c3)n2C)CC1	145775064	RURZCDJUURVKSZ-UHFFFAOYSA-N	433.494	0.519	5	40	ICBB	
NS(=O)(=O)c1ccc(N2CCN(S(=O)(=O)c3cccs3)CC2)c([N+](=O)[O-])c1	9127659	AEJBISCVWYSWMP-UHFFFAOYSA-N	432.505	0.815	5	40	ICBB	
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H]3C=C[C@@](C(OC(C)=O)OC(C)=O)(O3)[C@@H]2C1=O	226649467	JFMDESUBWXLELI-KSVNGYGVSA-N	446.368	0.869	5	40	ICBB	
COCCCNC(=O)c1cc2c(=O)n3ccccc3nc2n(CCN2CCOCC2)c1=N	2696007	QVHBMDWLZKECFC-UHFFFAOYSA-N	440.504	0.227	5	40	ICBB	
Cn1c2c(c(=O)n(C)c1=O)[C@@](NC(=O)c1cccc([N+](=O)[O-])c1)(C(F)(F)F)C(=O)N2	14943894	RQZLGRFMUBKPJH-HNNXBMFYSA-N	427.295	0.132	5	40	ICBB	
Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](CC(N)=O)N[C@]3(C(=O)Nc4ccccc43)[C@H]2C1=O	106534830	QWDFWGBBKHHBQF-XCLQVSSVSA-N	449.423	0.704	5	40	ICBB	
O=C1OCC[C@H]1N1CCC(NS(=O)(=O)c2cc3c(cc2[N+](=O)[O-])OCCO3)CC1	95455709	CXOUTDNITDFVLI-GFCCVEGCSA-N	427.435	0.424	5	40	ICBB	
Cn1c2c(c(=O)n(C)c1=O)[C@](NC(=O)c1cccc([N+](=O)[O-])c1)(C(F)(F)F)C(=O)N2	14943892	RQZLGRFMUBKPJH-OAHLLOKOSA-N	427.295	0.132	5	40	ICBB	
CC1=C(C(N)=O)[C@H](c2cn(C)nc2C)n2c(s/c(=C/c3cccc([N+](=O)[O-])c3)c2=O)=N1	17102095	YNXJDWDBMVAFLK-BXUGYJKXSA-N	438.469	0.671	5	40	ICBB	
CN1CCN(S(=O)(=O)N2CCN(C(=O)Nc3ccc(Cl)c([N+](=O)[O-])c3)CC2)CC1	40098637	CMXMXXMEJADUJD-UHFFFAOYSA-N	446.917	0.890	5	40	ICBB	
CCC(=O)c1ccc(OC[C@H](O)Cn2c([N+](=O)[O-])nc3c(=O)n(C)c(=O)n(C)c32)cc1	12788319	QCURNVIWHKWJEC-GFCCVEGCSA-N	431.405	0.375	5	40	ICBB	
CCn1c(N2CCN(C(=O)c3c([N+](=O)[O-])c(C)nn3C)CC2)nc2c(C)nn(C)c2c1=O	28559096	PPAJFGBBFUUTLR-UHFFFAOYSA-N	443.468	0.371	5	40	ICBB	
COC[C@H](O)CN(C)C(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)CC1	84189964	JOKBSFRYCDFJRX-MRXNPFEDSA-N	429.495	0.770	5	40	ICBB	
CCN(CC)C(=O)CN(C)S(=O)(=O)c1ccc(S(=O)(=O)N(C)C)cc1[N+](=O)[O-]	32770667	GJERTQOIKAGOBK-UHFFFAOYSA-N	436.512	0.334	5	40	ICBB	
CN(C(=O)[C@@H]1CCCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)C1)[C@@H]1CCS(=O)(=O)C1	9614023	SVJUVQHYIREBRU-UKRRQHHQSA-N	445.519	0.641	5	40	ICBB	
CC(CN(CCNc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]	408718570	ZXLIKJIHZYBICD-UHFFFAOYSA-N	448.261	0.586	5	40	ICBB	
CCOC(=O)[C@H]1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)NC(=O)N(C)C3=O)[C@@H]2C1	9487072	BXQJZILBJOAUSY-UYHHGJEOSA-N	430.417	0.994	5	40	ICBB	
COc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@]2(C(OC(C)=O)OC(C)=O)C=C[C@H]3O2)c([N+](=O)[O-])c1	9356242	XPCQTJWFEXSYPN-NLDJYOPPSA-N	446.368	0.869	5	40	ICBB	
Cc1ccc([N+](=O)[O-])cc1N(CC(=O)NCCCN1CCN(C)CC1)S(C)(=O)=O	22913983	YENJKXBDFGBHOG-UHFFFAOYSA-N	427.527	0.423	5	40	ICBB	
CN(C(=O)COC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)[C@H]1CCS(=O)(=O)C1	20893459	YOTXGJDXBTUVOD-AWEZNQCLSA-N	441.462	0.234	5	40	ICBB	
CCCCn1c(N)c(N(CCOC)C(=O)COc2ccc([N+](=O)[O-])cc2)c(=O)[nH]c1=O	12946571	JCQLIKAGPLKTQR-UHFFFAOYSA-N	435.437	0.886	5	40	ICBB	
Cn1c(=O)c2c(nc(N3CCOCC3)n2CC(=O)c2cccc([N+](=O)[O-])c2)n(C)c1=O	9312571	GTKBDMUZTAREFV-UHFFFAOYSA-N	428.405	0.061	5	40	ICBB	
COc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)CN2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c1	408667409	TYPVLQPTSGKVEZ-IGWOWPFTSA-N	429.385	0.892	5	40	ICBB	
O=[N+]([O-])c1ccc(Sc2ncnc3c2ncn3[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2nonc12	5707001	DACJPCIARMDNIA-ILFRQTMCSA-N	447.389	0.033	5	40	ICBB	
CCNC(=O)COC(=O)CNS(=O)(=O)c1ccc(NCc2ccco2)c([N+](=O)[O-])c1	9283560	KVEQQSLQSNKQNY-UHFFFAOYSA-N	440.434	0.758	5	40	ICBB	
CCCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccc([N+](=O)[O-])cc1	10386091	PUNIMUPOAMFMQH-CYBMUJFWSA-N	432.437	0.983	5	40	ICBB	
O=C1NC(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CCN(C(=O)c4ccccc4)C[C@@H]32)C(=O)N1	14944797	CFZUBUQZSDXGJP-QGZVFWFLSA-N	449.423	0.834	5	40	ICBB	
C[C@H](Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1[N+](=O)[O-])C(=O)N1CCOCC1	58138972	CDSMKWQLRQUKPP-AWEZNQCLSA-N	441.510	0.190	5	40	ICBB	
NS(=O)(=O)c1cccc(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2NCCO)c1	8826377	WNQCJMAGJQVORY-UHFFFAOYSA-N	438.418	0.442	5	40	ICBB	
COc1ccc(C(=O)OCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1[N+](=O)[O-]	13149052	OGXHRUXTPCAHGX-UHFFFAOYSA-N	437.430	0.767	5	40	ICBB	
CCN(C(=O)COC(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-])[C@@H]1CCS(=O)(=O)C1	3450689	NVCJIJPZSNFWJE-LLVKDONJSA-N	430.435	0.804	5	40	ICBB	
C[C@H]1CN(S(=O)(=O)N2CCN(C(=O)Cc3ccc([N+](=O)[O-])cc3)CC2)C[C@@H](C)O1	40081110	RTKLOHQYVPKUJT-GASCZTMLSA-N	426.495	0.636	5	40	ICBB	
CSc1n[nH]c(-n2ccc3nc4ccn(CCN5CCOCC5)c(=O)c4cc3c2=O)n1	40398876	XIXFMCOUWABAKW-UHFFFAOYSA-N	439.501	0.873	5	40	ICBB	
C[C@@H](Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1[N+](=O)[O-])C(=O)N1CCOCC1	58138979	CDSMKWQLRQUKPP-CQSZACIVSA-N	441.510	0.190	5	40	ICBB	
C[C@](OCC[N+](C)(C)[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)(c1ccccc1)c1ccccn1	575417227	WWKJPSSUVBOOLN-FNVQEOSCSA-O	447.508	0.330	5	40	ICBB	
CN1CCN(S(=O)(=O)c2ccc(N3CCC[C@H]3C(=O)N(C)C)c([N+](=O)[O-])c2)CC1	24717599	RCDDCWADFVOWAZ-INIZCTEOSA-N	425.511	0.588	5	40	ICBB	
Nc1nc(SCc2ccc([N+](=O)[O-])cc2)c2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2n1	4720756	BRSNNJIJEZWSBU-MZXFEWSRSA-N	434.434	0.221	5	40	ICBB	
COC[C@@H](O)CN(C)C(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)CC1	84189962	JOKBSFRYCDFJRX-INIZCTEOSA-N	429.495	0.770	5	40	ICBB	
O=c1n(CCNc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])nc2ccccn12	40158211	WFWKEAISVIMRGW-UHFFFAOYSA-N	448.461	0.537	5	40	ICBB	
O=[N+]([O-])c1ccc(S(=O)(=O)N(C[C@@H](O)CN(CCO)CCO)c2ccccc2)cc1	2200394	UYVLOINTTVJIQY-SFHVURJKSA-N	439.490	0.438	5	40	ICBB	
NC(=O)c1c(C(=O)NCC(=O)N2CCN(c3ccccc3F)CC2)cccc1[N+](=O)[O-]	1424402	JIPRGDOPIDGTAO-UHFFFAOYSA-N	429.408	0.911	5	40	ICBB	
C[C@@]12CCC(=O)N1[C@H](C(=O)NCCNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])CS2	12553505	VHZWQJFFOBSZCN-WMLDXEAASA-N	442.519	0.980	5	40	ICBB	
CC(=O)N[C@@H]1[C@H](Oc2ccc([N+](=O)[O-])cc2)O[C@H](COC(C)=O)[C@@H](O)[C@@H]1OC(C)=O	22064689	JUHIIFBVHGQNAI-CWQOZTLDSA-N	426.378	0.059	5	40	ICBB	
C[C@H]1CN(S(=O)(=O)N2CCN(C(=O)Cc3ccc([N+](=O)[O-])cc3)CC2)C[C@H](C)O1	40081113	RTKLOHQYVPKUJT-GJZGRUSLSA-N	426.495	0.636	5	40	ICBB	
CS(=O)(=O)NC1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1	10044498	GPAIDSCXMJYOJG-UHFFFAOYSA-N	448.523	0.134	5	40	ICBB	
CSc1ccc(S(=O)(=O)NCC(=O)OCC(=O)NC[C@@H]2CCCO2)cc1[N+](=O)[O-]	9963810	UWWMFDNJZQAKAR-NSHDSACASA-N	447.491	0.433	5	40	ICBB	
O=C(CNC(=O)c1ccc([N+](=O)[O-])cc1)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O	16478759	QUTYFFPPYOOTFO-INIZCTEOSA-N	428.401	0.253	5	40	ICBB	
CS(=O)(=O)N(CCCC(=O)NCCCN1CCOCC1)c1cccc([N+](=O)[O-])c1	222365277	QTRFPKNEPDMCLZ-UHFFFAOYSA-N	428.511	0.980	5	40	ICBB	
CCOC(=O)N1CCN(C(=O)CN(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)CC1	10338467	CUXKXGFANCJODH-UHFFFAOYSA-N	428.467	0.970	5	40	ICBB	
Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)OCC(=O)c2cccc([N+](=O)[O-])c2)cc1	10040403	DHGIUTMHZJYXLK-UHFFFAOYSA-N	449.441	0.724	5	40	ICBB	
Cc1ccccc1OCC(=O)NCCNC(=O)c1nc(Cn2cc([N+](=O)[O-])cn2)no1	15081836	LVKQDOJKLIUKBD-UHFFFAOYSA-N	429.393	0.456	5	40	ICBB	
NS(=O)(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2[N+](=O)[O-])C1	95461704	FUJIKXMNWURRGH-SECBINFHSA-N	428.286	0.799	5	40	ICBB	
CCOC(=O)N1CCN(C(=O)COC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)CC1	8883098	ZEBZGWDZNKBPCN-UHFFFAOYSA-N	443.434	0.456	5	40	ICBB	
Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H](CC(N)=O)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O	101342563	QWDFWGBBKHHBQF-NMZZKHSVSA-N	449.423	0.704	5	40	ICBB	
COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(C(=O)NN2CC(=O)NC2=O)cc1	12536063	UPSHNFZTKHTGPR-UHFFFAOYSA-N	449.401	0.601	5	40	ICBB	
NS(=O)(=O)c1ccc(NCCC(=O)N[C@@H]2CCN(c3ccccn3)C2)c([N+](=O)[O-])c1	511243526	WMTJJZWSROFFGT-CYBMUJFWSA-N	434.478	0.834	5	40	ICBB	
Nc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2ccc(F)cc2)cc1[N+](=O)[O-]	9635392	ANDRSGJLWGORNA-UHFFFAOYSA-N	426.382	0.776	5	40	ICBB	
CCOC(=O)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1	12527228	BJXWNECVJMYJGW-UHFFFAOYSA-N	428.467	0.894	5	40	ICBB	
O=[N+]([O-])c1cccc(S(=O)(=O)NCCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1	4215678	MMDWBZHWHFGVHF-UHFFFAOYSA-N	430.420	0.760	5	40	ICBB	in-man
CSc1ccc(S(=O)(=O)NCC(=O)OCC(=O)NC[C@H]2CCCO2)cc1[N+](=O)[O-]	9963811	UWWMFDNJZQAKAR-LLVKDONJSA-N	447.491	0.433	5	40	ICBB	
CC(=O)Nc1c([N+](=O)[O-])ncn1[C@@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	4880002	KNMYYGDKEDVLRB-RSUWNVLCSA-N	428.354	0.074	5	40	ICBB	
CC(=O)Nc1c([N+](=O)[O-])ncn1[C@@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	4879999	KNMYYGDKEDVLRB-VPWBDBDCSA-N	428.354	0.074	5	40	ICBB	
COC(=O)C1CCN(C(=O)CN(c2cc([N+](=O)[O-])ccc2OC)S(C)(=O)=O)CC1	13676651	HEUMFLWPIZJVMF-UHFFFAOYSA-N	429.451	0.781	5	40	ICBB	
CCC[C@@H]1NC(=O)N(CN2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)C1=O	13097695	SDDNRGCIPKPVMB-HNNXBMFYSA-N	425.467	0.579	5	40	ICBB	
Cn1c(N)c(C(=O)COC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)c(=O)n(C)c1=O	9283944	PERRSMKMRKDWQR-UHFFFAOYSA-N	428.357	0.874	5	40	ICBB	
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)NCCS(C)(=O)=O)CC1	40123085	IGTLIJZPRXQSDB-UHFFFAOYSA-N	433.508	0.465	5	40	ICBB	
Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)OCC(=O)c2ccc([N+](=O)[O-])cc2)cc1	10040911	YVKWMHRWBHOTIM-UHFFFAOYSA-N	449.441	0.724	5	40	ICBB	
C[C@@H](CO)NC(=O)CSc1nc2cc([N+](=O)[O-])ccc2n1CC(=O)N[C@@H](C)CO	16576494	WMQAUZBLCVGRRV-QWRGUYRKSA-N	425.467	0.031	5	40	ICBB	
CN(C)S(=O)(=O)c1ccc(S(=O)(=O)NC[C@@H](O)c2ccccn2)c([N+](=O)[O-])c1	95462014	TYGCWTGKYDUZRC-CQSZACIVSA-N	430.464	0.252	5	40	ICBB	
O=c1c2ccccc2nnn1COc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]	9589261	VQZYEIWJPMFOOB-UHFFFAOYSA-N	447.429	0.757	5	40	ICBB	
NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2NCCO)cc1	20889986	LPNDBRUDEVOAAQ-UHFFFAOYSA-N	438.418	0.442	5	40	ICBB	
Cc1ccc(-n2nnnc2Sc2nc([N+](=O)[O-])nn2CC(=O)N2CCOCC2)c(C)c1	12447130	DPHHCWKENRNMOY-UHFFFAOYSA-N	445.465	0.789	5	40	ICBB	
Cc1c(S(=O)(=O)N2CCC[C@H](C(=O)NCCn3nc([N+](=O)[O-])cc3C)C2)cnn1C	2732807	JQTIQIKKAAALHG-AWEZNQCLSA-N	439.498	0.359	5	40	ICBB	
COc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)CN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1	408667413	TYPVLQPTSGKVEZ-JLMKVHRTSA-N	429.385	0.892	5	40	ICBB	
CCOC(=O)c1nn(-c2ccc([N+](=O)[O-])cc2)cc1OCc1cc(=O)n(C)c(=O)n1C	58907888	UHUMRKOYLFICAF-UHFFFAOYSA-N	429.389	0.934	5	40	ICBB	
O=[N+]([O-])c1cccc(S(=O)(=O)c2ccc(NC(CO)(CO)CO)c([N+](=O)[O-])c2)c1	6444690	PXCDUIRDRBJPDO-UHFFFAOYSA-N	427.391	0.463	5	40	ICBB	
O=[N+]([O-])c1ccc(O)c(CSc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c1	106383253	UNTSTPIAQOSGHD-ABYLEIOUSA-N	435.418	0.344	5	40	ICBB	
CC[C@H](C(=O)NCCN1CCOCC1)N(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O	222548038	YMJFEZHJQQDTNG-OAHLLOKOSA-N	444.510	0.596	5	40	ICBB	
O=[N+]([O-])c1ccc(Sc2ncnc3c2ncn3[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2nonc12	5706999	DACJPCIARMDNIA-SREFDEKSSA-N	447.389	0.033	5	40	ICBB	
C[N+](C)(CCOC(c1ccccc1)c1ccccc1)[C@@H]1O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]1O	504418691	OAIGZXXQYIJBLR-HIHICTBBSA-O	432.493	0.761	5	40	ICBB	
O=C(CNc1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-])N[C@H]1CCS(=O)(=O)C1	9612493	QLARTDINWQSLSK-QMMMGPOBSA-N	445.397	0.604	5	40	ICBB	
COC(=O)CCNC(=O)[C@@H](CC(C)C)NC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1	41157722	YOZAGTIGJUXQJV-MRXNPFEDSA-N	436.465	0.925	5	40	ICBB	
O=C(Cn1ccc(=O)[nH]c1=O)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1	25378429	CFOPYEFSZJTLSU-UHFFFAOYSA-N	427.339	0.812	5	40	ICBB	
O=C1CN(c2ccc(NC(=O)N3CCN(c4ccc([N+](=O)[O-])nc4)CC3)cn2)CCN1	58011411	YICKUHLBBRTGGI-UHFFFAOYSA-N	426.437	0.675	5	40	ICBB	
CCOc1ccc(C(=O)NCCNC(=O)c2nc(Cn3cc([N+](=O)[O-])cn3)no2)cc1	12411719	MVWHKKVBAZHRHD-UHFFFAOYSA-N	429.393	0.781	5	40	ICBB	
O=C(O)CCCn1c(=O)c2ccc3c(=O)n(CCCC(=O)O)c(=O)c4ccc(c1=O)c2c34	60326083	MUAIYJXUHJRIHI-UHFFFAOYSA-N	438.392	0.795	5	40	ICBB	
Cc1nc(O)c(C(c2cc3c(cc2[N+](=O)[O-])OCO3)c2c(O)nc(C)[nH]c2=O)c(=O)[nH]1	16363257	VAUCMDVLAOAUBR-UHFFFAOYSA-N	429.345	0.698	5	40	ICBB	
C[C@]12CCC(=O)N1[C@H](C(=O)NCCNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])CS2	12553507	VHZWQJFFOBSZCN-YOEHRIQHSA-N	442.519	0.980	5	40	ICBB	
CNC1=C([N+](=O)[O-])CC([N+](=O)[O-])=C(N2CCN(S(=O)(=O)c3ccccc3)CC2)N1C	3190069	DPZIVWPFFOESGS-UHFFFAOYSA-N	438.466	0.439	5	40	ICBB	
COc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@](C(OC(C)=O)OC(C)=O)(O4)[C@@H]3C2=O)c([N+](=O)[O-])c1	101360068	XPCQTJWFEXSYPN-NARAOEGZSA-N	446.368	0.869	5	40	ICBB	
O=C(CCn1cnc([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1	25348789	GBHUXYDCLNDNMD-UHFFFAOYSA-N	429.405	0.993	5	40	ICBB	
CCOC(=O)c1c([N+](=O)[O-])cnn1[C@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	5519784	DDJIQUDESRUYJL-UKMLZYKCSA-N	443.365	0.292	5	40	ICBB	
CCN1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)NC(=O)N(CCOC)C3=O)[C@H]2C1	102788303	JTTPYSVJXJKWNC-OXQOHEQNSA-N	431.449	0.373	5	40	ICBB	
Cn1c(=O)[nH]c(=O)c2c1nc(SCC(=O)O)n2C[C@H](O)Cc1ccc([N+](=O)[O-])cc1	9009237	QSMLCGHHGFHLGE-LLVKDONJSA-N	435.418	0.112	5	40	ICBB	
CC(=O)N[C@@H]1[C@H](Oc2ccc([N+](=O)[O-])cc2)O[C@H](COC(C)=O)[C@H](O)[C@@H]1OC(C)=O	106384462	JUHIIFBVHGQNAI-DISONHOPSA-N	426.378	0.059	5	40	ICBB	
CC[C@H](C)[C@H](NC(N)=O)C(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1	13097243	OPQOKJFFJHQIAP-WFASDCNBSA-N	427.483	0.511	5	40	ICBB	
O=C(NCCN1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1)C(=O)NCc1ccccc1	19939273	URASYOBFRZFDEL-UHFFFAOYSA-N	439.472	0.785	5	40	ICBB	
CC(C)CNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccc([N+](=O)[O-])cc1	10386096	MLJUAJKEUPVYAD-CYBMUJFWSA-N	432.437	0.839	5	40	ICBB	
O=c1[nH]c(=O)c2nc3cc(-c4ccc5nc6[nH]c(=O)[nH]c(=O)c6nc5c4)ccc3nc2[nH]1	1593201	KIMSTZNLOHPNGE-UHFFFAOYSA-N	426.352	0.300	5	40	ICBB	
Cc1cc(NC(=O)CN2CCN(S(=O)(=O)c3c(F)cccc3[N+](=O)[O-])CC2)no1	48303432	XMZFMSUBGJVUHS-UHFFFAOYSA-N	427.414	0.975	5	40	ICBB	
CN(C)S(=O)(=O)c1ccc(S(=O)(=O)NC[C@H](O)c2ccccn2)c([N+](=O)[O-])c1	95462013	TYGCWTGKYDUZRC-AWEZNQCLSA-N	430.464	0.252	5	40	ICBB	
CC[C@@H](C(=O)NCCN1CCOCC1)N(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O	222539732	CJZIDEHQYRMDNY-INIZCTEOSA-N	428.511	0.896	5	40	ICBB	
COC(=O)C(=O)[C@@H](C(=O)C(=O)Nc1ccc([N+](=O)[O-])cc1)c1nc2ccccc2[nH]c1=O	5723909	XIZZHMUBNKOJMX-CQSZACIVSA-N	438.352	0.865	5	40	ICBB	
CCN(CC)S(=O)(=O)N1CCN(c2ccc(S(=O)(=O)NC)cc2[N+](=O)[O-])CC1	12554108	IAMYEVKFTKFLFW-UHFFFAOYSA-N	435.528	0.212	5	40	ICBB	
Cc1cn([C@H]2C[C@H](O[P@](=O)(O)Oc3ccc([N+](=O)[O-])cc3)[C@@H](CO)O2)c(=O)[nH]c1=O	13520567	GARWHKNSBLVQGD-BFHYXJOUSA-N	443.305	0.598	5	40	ICBB	
O=C(NCCCN1CCOCC1)C1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1	40149886	KSSHZJGWHJDVGD-UHFFFAOYSA-N	440.522	0.834	5	40	ICBB	
CN(C(=O)[C@@H]1CCCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)C1)[C@H]1CCS(=O)(=O)C1	9614024	SVJUVQHYIREBRU-HIFRSBDPSA-N	445.519	0.641	5	40	ICBB	
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@@H]3C=C[C@@](C(OC(C)=O)OC(C)=O)(O3)[C@@H]2C1=O	226649477	JFMDESUBWXLELI-ZKNHNOBHSA-N	446.368	0.869	5	40	ICBB	
CC[C@H](C)[C@@H](NC(N)=O)C(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1	13097241	OPQOKJFFJHQIAP-SWLSCSKDSA-N	427.483	0.511	5	40	ICBB	
COc1ccc([N+](=O)[O-])cc1N(CC(=O)NCCCN1CCN(C)CC1)S(C)(=O)=O	22913966	XBCHWAJOVFEHOL-UHFFFAOYSA-N	443.526	0.123	5	40	ICBB	
O=C(Cn1cc([N+](=O)[O-])ccc1=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	9725059	YRNVOBHGUNGWIC-UHFFFAOYSA-N	440.865	0.943	5	40	ICBB	
COc1cc(CCNC(=O)NC2CCN(S(C)(=O)=O)CC2)c([N+](=O)[O-])cc1OC	32802742	SCAWLCMICKIYCQ-UHFFFAOYSA-N	430.483	0.878	5	40	ICBB	
CN1CCN(c2ccc(N3CCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)CC3)nn2)CC1	10213266	MFHVWJRHOZKVTB-UHFFFAOYSA-N	447.521	0.648	5	40	ICBB	
CN(C(=O)[C@H]1CCCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)C1)[C@@H]1CCS(=O)(=O)C1	9614025	SVJUVQHYIREBRU-DZGCQCFKSA-N	445.519	0.641	5	40	ICBB	
O=C(C(Sc1nc2cc([N+](=O)[O-])ccc2[nH]1)C(=O)N1CCOCC1)N1CCOCC1	16431415	CMVPOGKXJMXLEL-UHFFFAOYSA-N	435.462	0.649	5	40	ICBB	
CCOC(=O)C1=C(CN2CCC(C(N)=O)CC2)NC(=O)N[C@@H]1c1ccc([N+](=O)[O-])cc1	67286284	IPMDJQSJIKKOSJ-QGZVFWFLSA-N	431.449	0.963	5	40	ICBB	
Cn1c(=O)c(C(=O)COC(=O)c2ccc([N+](=O)[O-])o2)c(N)n(Cc2ccccc2)c1=O	3571606	IQLVUTQLKLFHFB-UHFFFAOYSA-N	428.357	0.718	5	40	ICBB	
CN(C(=O)COC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)[C@@H]1CCS(=O)(=O)C1	20893456	YOTXGJDXBTUVOD-CQSZACIVSA-N	441.462	0.234	5	40	ICBB	
NC(=O)NCC1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1	40122894	RCCXJLXHFJGRFU-UHFFFAOYSA-N	427.483	0.500	5	40	ICBB	
CC(=O)N[C@H]1[C@H](OC(C)=O)[C@@H](O)[C@H](COC(C)=O)O[C@@H]1Oc1ccc([N+](=O)[O-])cc1	584578728	JUHIIFBVHGQNAI-ATIWLJMLSA-N	426.378	0.059	5	40	ICBB	
NC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c([N+](=O)[O-])c1	9127533	DHFARFLEILRQGE-UHFFFAOYSA-N	448.457	0.976	5	40	ICBB	
O=[N+]([O-])c1ccc(NNc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c([N+](=O)[O-])c1	59417938	VMAHIYGAGMBDHN-UHFFFAOYSA-N	447.412	0.800	5	40	ICBB	
O=C1N(CN2CCC3(CC2)OCCO3)c2ccccc2C12OCC(CO)([N+](=O)[O-])CO2	12377325	RUUIJRACJMNZQY-UHFFFAOYSA-N	435.433	0.037	5	40	ICBB	
CC(C)CNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccc([N+](=O)[O-])cc1	10386094	MLJUAJKEUPVYAD-ZDUSSCGKSA-N	432.437	0.839	5	40	ICBB	
COCCn1c(N)c(N2CCCCC2)c(=O)n(CC(=O)Nc2cccc([N+](=O)[O-])c2)c1=O	3370701	IHQBANYUGUPXJW-UHFFFAOYSA-N	446.464	0.776	5	40	ICBB	
O=[N+]([O-])c1ccc(N[C@@H]2[C@@H](OCc3ccccc3)O[C@@H](CO)[C@@H](O)[C@H]2O)c([N+](=O)[O-])c1	35240698	YTLQCQXGFDPYOV-OYSTVDSJSA-N	435.389	0.939	5	40	ICBB	
CC(C)(C)OC(=O)COC(=O)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-]	36333408	GDOPTNWKHCFXRN-AAEUAGOBSA-N	430.435	0.604	5	40	ICBB	
COCCCNC(=O)c1cc2c(=O)n3ccccc3nc2n(CCCOC(C)=O)c1=N	16741225	SOCHQHSVMQPUPL-UHFFFAOYSA-N	427.461	0.848	5	40	ICBB	
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@H](C1=O)[C@]1(C(OC(C)=O)OC(C)=O)C=C[C@H]2O1	9426247	QIBNAKCYMRPWJF-CQNRTFJUSA-N	446.368	0.869	5	40	ICBB	
CCN(CC)S(=O)(=O)c1ccc(N2CCN(CC(=O)N(C)C)CC2)c([N+](=O)[O-])c1	20669461	JOHMYFVHZCKJTI-UHFFFAOYSA-N	427.527	0.836	5	40	ICBB	
NC(=O)NC(=O)C1CCC(NS(=O)(=O)c2cc3c(cc2[N+](=O)[O-])OCCO3)CC1	79105698	SQKSKRIJIHSSKK-UHFFFAOYSA-N	428.423	0.398	5	40	ICBB	
Cc1ccc([N+](=O)[O-])cc1N([C@H](C)C(=O)NCCCN1CCOCC1)S(C)(=O)=O	220392037	ZJDDNSRBYBSEMA-OAHLLOKOSA-N	428.511	0.896	5	40	ICBB	
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H]3C=C[C@@](C(OC(C)=O)OC(C)=O)(O3)[C@@H]2C1=O	101391544	JFMDESUBWXLELI-NARAOEGZSA-N	446.368	0.869	5	40	ICBB	
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H](C1=O)[C@]1(C(OC(C)=O)OC(C)=O)C=C[C@H]2O1	9355943	JFMDESUBWXLELI-NLDJYOPPSA-N	446.368	0.869	5	40	ICBB	
Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](CC(N)=O)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O	101342561	QWDFWGBBKHHBQF-BDLVCKJPSA-N	449.423	0.704	5	40	ICBB	
O=C(CCn1cnc([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1	12544296	PTNHYUWPINIAOI-UHFFFAOYSA-N	429.405	0.993	5	40	ICBB	
CC[C@H](C(=O)NCCN1CCOCC1)N(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O	222539805	CJZIDEHQYRMDNY-MRXNPFEDSA-N	428.511	0.896	5	40	ICBB	
Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2C[C@@H](O)COc1ccc([N+](=O)[O-])cc1	828746	LSIRNUTZBSBOIZ-SECBINFHSA-N	440.210	0.534	5	40	ICBB	biogenic
CCOC(=O)C1=C(CN2CCN(C(C)=O)CC2)NC(=O)N[C@H]1c1ccc([N+](=O)[O-])cc1	67286318	RYUZVGLCSNUSLE-SFHVURJKSA-N	431.449	0.930	5	40	ICBB	
CCC(=O)N1CCN2c3ccc([N+](=O)[O-])cc3CC3(C(=O)N(C)C(=O)N(C)C3=O)[C@@H]2C1	9009945	PEZKVRPMSYTPBL-HNNXBMFYSA-N	429.433	0.615	5	40	ICBB	
CC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)CCn3cnc([N+](=O)[O-])c3)CC2)c1	24749079	KKFHQSANKRFFFY-UHFFFAOYSA-N	435.462	0.917	5	40	ICBB	
CN1CCN(c2ccc(N3CCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)CC3)nn2)CC1	10213264	VLIKEMNEASUVRN-UHFFFAOYSA-N	447.521	0.648	5	40	ICBB	
C/C=C(\C)C(=O)O[C@H]1CC[N+]2([O-])CC=C(COC(=O)[C@@](O)([C@@H](C)OC)C(C)(C)O)[C@H]12	101161703	AABILZKQMVKFHP-KOBGYRHISA-N	427.494	0.971	5	40	ICBB	
CCOC(=O)c1c([N+](=O)[O-])cnn1[C@@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	5519779	DDJIQUDESRUYJL-LCGIIJARSA-N	443.365	0.292	5	40	ICBB	
COC(=O)CCNC(=O)[C@H](CC(C)C)NC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1	41157719	YOZAGTIGJUXQJV-INIZCTEOSA-N	436.465	0.925	5	40	ICBB	
Nc1nc(SCc2ccc([N+](=O)[O-])cc2)c2ncn([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2n1	4720755	BRSNNJIJEZWSBU-XQCUEUFKSA-N	434.434	0.221	5	40	ICBB	
CC(C)OC(=O)CCNC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1	12877401	BEOMZSDROUAEDW-UHFFFAOYSA-N	428.467	0.952	5	40	ICBB	
CCN1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)NC(=O)N(CCOC)C3=O)[C@@H]2C1	36329867	JTTPYSVJXJKWNC-OXJNMPFZSA-N	431.449	0.373	5	40	ICBB	
NS(=O)(=O)c1ccc(NCCC(=O)N[C@H]2CCN(c3ccccn3)C2)c([N+](=O)[O-])c1	511243527	WMTJJZWSROFFGT-ZDUSSCGKSA-N	434.478	0.834	5	40	ICBB	
CCOC(=O)[C@@H]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)NC(=O)N(C)C3=O)[C@@H]2C1	17014363	BXQJZILBJOAUSY-SZELWCTASA-N	430.417	0.994	5	40	ICBB	
CC(=O)N[C@@H]1[C@H](Oc2ccc([N+](=O)[O-])cc2)O[C@H](COC(C)=O)[C@H](O)[C@H]1OC(C)=O	253490712	JUHIIFBVHGQNAI-RSJGLCBASA-N	426.378	0.059	5	40	ICBB	
CN1CCN([C@H]2CCCCN(C(=O)CN3C(=O)COc4ccc([N+](=O)[O-])cc43)C2)CC1	89382615	BHBGOCSXXPXPFB-KRWDZBQOSA-N	431.493	0.949	5	40	ICBB	
CN(C)c1ccc(S(=O)(=O)NCC(=O)OCC(=O)NCC(F)(F)F)cc1[N+](=O)[O-]	9512172	NSJLXEIZLJAISD-UHFFFAOYSA-N	442.372	0.161	5	40	ICBB	
C[C@H](CO)NC(=O)CSc1nc2cc([N+](=O)[O-])ccc2n1CC(=O)N[C@H](C)CO	16576498	WMQAUZBLCVGRRV-GHMZBOCLSA-N	425.467	0.031	5	40	ICBB	
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H]3C=C[C@](C(OC(C)=O)OC(C)=O)(O3)[C@H]2C1=O	100377224	QIBNAKCYMRPWJF-MNFOOTCESA-N	446.368	0.869	5	40	ICBB	
NS(=O)(=O)c1ccc2c(c1)CCN2CC(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1	24750386	LELRUQKLMMWJDW-UHFFFAOYSA-N	445.501	0.954	5	40	ICBB	
CCCn1nc(C(=O)N2CCN(c3ccc(S(C)(=O)=O)cc3[N+](=O)[O-])CC2)ccc1=O	32740924	AYKJNGCMVPLZAO-UHFFFAOYSA-N	449.489	0.927	5	40	ICBB	
Cc1ccc([N+](=O)[O-])cc1N(CCCC(=O)NCCN1CCOCC1)S(C)(=O)=O	222376558	HEQXNICGLQWHSK-UHFFFAOYSA-N	428.511	0.898	5	40	ICBB	
COc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@@]2(C(OC(C)=O)OC(C)=O)C=C[C@H]3O2)c([N+](=O)[O-])c1	100059820	XPCQTJWFEXSYPN-AXHMDWHKSA-N	446.368	0.869	5	40	ICBB	
C[N+](C)(CCOC(c1ccccc1)c1ccccc1)[C@@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O	504418692	OAIGZXXQYIJBLR-PIBZIWMISA-O	432.493	0.761	5	40	ICBB	
CN(C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCCC1)[C@@H]1CCS(=O)(=O)C1	9510323	QUSZZSXOSWCKDE-CQSZACIVSA-N	425.463	0.997	5	40	ICBB	
CCC(=O)c1ccc(OC[C@@H](O)Cn2c([N+](=O)[O-])nc3c(=O)n(C)c(=O)n(C)c32)cc1	12788316	QCURNVIWHKWJEC-LBPRGKRZSA-N	431.405	0.375	5	40	ICBB	
C[C@]12CCC(=O)N1[C@@H](C(=O)NCCNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])CS2	12553503	VHZWQJFFOBSZCN-PBHICJAKSA-N	442.519	0.980	5	40	ICBB	
CCNC(=O)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1	84791054	ORPSBDPBLWPSCP-UHFFFAOYSA-N	427.483	0.467	5	40	ICBB	
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H]3C=C[C@@](C(OC(C)=O)OC(C)=O)(O3)[C@H]2C1=O	9355944	JFMDESUBWXLELI-QCBUCWTNSA-N	446.368	0.869	5	40	ICBB	
CC(C)(C)NC(=O)NC(=O)CN1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1	21849198	BIVILTHSIUMTLQ-UHFFFAOYSA-N	427.483	0.525	5	40	ICBB	
CCN(C(=O)Cn1nc(C)c([N+](=O)[O-])c1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	12889429	PONBSOHHCZJFKV-UHFFFAOYSA-N	441.448	0.942	5	40	ICBB	
O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCC2)ccc1N(CCO)CCN1CCOCC1	72310963	WGAFHMIWWYOHNR-UHFFFAOYSA-N	442.538	0.900	5	40	ICBB	
O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(c3ccc(N4CCOCC4)nn3)CC2)cc1	15391624	LCFLQUYTPGHHOQ-UHFFFAOYSA-N	434.478	0.732	5	40	ICBB	
C[C@@H](CO)NC(=O)CSc1nc2cc([N+](=O)[O-])ccc2n1CC(=O)N[C@H](C)CO	16576497	WMQAUZBLCVGRRV-MNOVXSKESA-N	425.467	0.031	5	40	ICBB	
COCc1n[nH]c(-n2ccc3nc4ccn(CCN5CCOCC5)c(=O)c4cc3c2=O)n1	40398986	JTUZCRJTPALROZ-UHFFFAOYSA-N	437.460	0.297	5	40	ICBB	
CCN(C(=O)COC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1)[C@H]1CCS(=O)(=O)C1	9511077	GNLHUEDANWLGQJ-LBPRGKRZSA-N	448.475	0.191	5	40	ICBB	
O=[N+]([O-])c1ccc(N[C@@H]2[C@H](O)[C@H](O)[C@H](CO)O[C@H]2OCc2ccccc2)c([N+](=O)[O-])c1	35240696	YTLQCQXGFDPYOV-BRIYLRKRSA-N	435.389	0.939	5	40	ICBB	
CNc1ccc(C(=O)N2CCN(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)CC2)cc1[N+](=O)[O-]	40072480	NBXHLNRZUMAIFT-ZIAGYGMSSA-N	441.510	0.748	5	40	ICBB	
CC(C)C(=O)N1CCN(c2ccc([N+](=O)[O-])c(N3CCN(S(C)(=O)=O)CC3)c2)CC1	10012457	OQBOLWCUZOJFOV-UHFFFAOYSA-N	439.538	0.981	5	40	ICBB	
CC(=O)OCCn1c(=N)c(C(=O)NC[C@H]2CCCO2)cc2c(=O)n3ccccc3nc21	16741231	AJZGSVVFCWDXHR-CQSZACIVSA-N	425.445	0.601	5	40	ICBB	
Nc1nc(SCc2ccccc2[N+](=O)[O-])c2ncn([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2n1	4720758	NYKLJFUOUDMWDF-XQCUEUFKSA-N	434.434	0.221	5	40	ICBB	
O=C(OC[C@H]1O[C@@H](n2cc(C(F)(F)F)c(=O)[nH]c2=O)C[C@H]1O)c1ccc([N+](=O)[O-])cc1	4975132	PQYWNZDKESUMSN-JHJVBQTASA-N	445.306	0.969	5	40	ICBB	
CCN(C(=O)COC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1)[C@@H]1CCS(=O)(=O)C1	3358549	GNLHUEDANWLGQJ-GFCCVEGCSA-N	448.475	0.191	5	40	ICBB	
C/C=C(\C)C(=O)O[C@@H]1CC[N+]2([O-])CC=C(COC(=O)[C@@](O)([C@@H](C)OC)C(C)(C)O)[C@H]12	101161701	AABILZKQMVKFHP-HIRHXKNKSA-N	427.494	0.971	5	40	ICBB	
Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2C[C@H](O)COc1ccc([N+](=O)[O-])cc1	828745	LSIRNUTZBSBOIZ-VIFPVBQESA-N	440.210	0.534	5	40	ICBB	biogenic
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@@H]3C=C[C@@](C(OC(C)=O)OC(C)=O)(O3)[C@@H]2C1=O	226654800	QIBNAKCYMRPWJF-XCGRYBKZSA-N	446.368	0.869	5	40	ICBB	
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCC1)n2C[C@H](O)COc1ccc([N+](=O)[O-])cc1	10386085	IMPIYCRQUNQEPT-ZDUSSCGKSA-N	430.421	0.372	5	40	ICBB	
O=C(OC[C@H]1O[C@@H](n2cc(C(F)(F)F)c(=O)[nH]c2=O)C[C@@H]1O)c1ccc([N+](=O)[O-])cc1	4975134	PQYWNZDKESUMSN-YNEHKIRRSA-N	445.306	0.969	5	40	ICBB	
Nc1nc(SCc2ccc([N+](=O)[O-])cc2)c2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2n1	4720757	BRSNNJIJEZWSBU-YPHNTLSLSA-N	434.434	0.221	5	40	ICBB	
O=C1N(CN2CCOCC2)c2ccccc2C12OCC(Br)([N+](=O)[O-])CO2	20058625	SRQVCOMRZNNIEJ-UHFFFAOYSA-N	428.239	0.890	5	40	ICBB	
Cn1cc(CNC(=O)c2c(NC(=O)CCn3cc(Cl)c([N+](=O)[O-])n3)cnn2C)cn1	2731619	OZWDKXAQMYDOSV-UHFFFAOYSA-N	435.832	0.871	5	40	ICBB	
Cc1c(S(=O)(=O)N2CCC[C@@H](C(=O)NCCn3nc([N+](=O)[O-])cc3C)C2)cnn1C	2732808	JQTIQIKKAAALHG-CQSZACIVSA-N	439.498	0.359	5	40	ICBB	
Cc1ccc(C(=O)c2cc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([N+](=O)[O-])c2)cc1	22067009	QQQCXCUCFPMHBX-HBWRTXEVSA-N	449.368	0.111	5	40	ICBB	in-vitro
C[C@@]12C[C@@H](c3ccccc3O1)[C@H](C(N)=O)C(=O)N2CCNC(=O)Cn1cc([N+](=O)[O-])cn1	524732966	GRJBZIQCMSAMSC-NQYLQCIDSA-N	442.432	0.134	5	40	ICBB	
C[C@@]12CCC(=O)N1[C@@H](C(=O)NCCNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])CS2	12553501	VHZWQJFFOBSZCN-RHSMWYFYSA-N	442.519	0.980	5	40	ICBB	
O=[N+]([O-])c1ccc(O)c(CSc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c1	28631380	UNTSTPIAQOSGHD-MBMVNNNZSA-N	435.418	0.344	5	40	ICBB	
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCC1)n2C[C@@H](O)COc1ccc([N+](=O)[O-])cc1	10386087	IMPIYCRQUNQEPT-CYBMUJFWSA-N	430.421	0.372	5	40	ICBB	
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H]3C=C[C@@](C(OC(C)=O)OC(C)=O)(O3)[C@@H]2C1=O	226654795	QIBNAKCYMRPWJF-NCLAMWEWSA-N	446.368	0.869	5	40	ICBB	
C/C=C(/C)C(=O)O[C@@H]1CC[N+]2([O-])CC=C(COC(=O)[C@@](O)([C@@H](C)OC)C(C)(C)O)[C@H]12	5132534	AABILZKQMVKFHP-HCUGMSESSA-N	427.494	0.971	5	40	ICBB	
CC(=O)OC[C@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2)[C@@H](O)[C@H](OC(C)=O)[C@H]1OC(C)=O	22065158	OIIXOWIQJYONGM-RSJGLCBASA-N	427.362	0.486	5	40	ICBB	
Cc1cc([N+](=O)[O-])nn1Cc1noc(C(=O)NCCNC(=O)COc2ccc(F)cc2)n1	12446634	KQUNYJZEYDWFSI-UHFFFAOYSA-N	447.383	0.595	5	40	ICBB	
N=c1c(C(=O)NCCN2CCOCC2)cc2c(=O)n3ccccc3nc2n1Cc1ccco1	13625624	XPJJMRQUKRSYCE-UHFFFAOYSA-N	448.483	0.832	5	40	ICBB	
Cn1c(=O)[nH]c(=O)c2c1nc(SCC(=O)O)n2C[C@@H](O)Cc1ccc([N+](=O)[O-])cc1	9009238	QSMLCGHHGFHLGE-NSHDSACASA-N	435.418	0.112	5	40	ICBB	
Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H]1CC(=O)Nc2nc(N3CCOCC3)[nH]c(=O)c21	19961109	YVDAREIGOJSNLN-GFCCVEGCSA-N	428.405	0.888	5	40	ICBB	
O=C(COc1ccc(F)cc1)NCCNC(=O)c1nc(Cn2cc([N+](=O)[O-])cn2)no1	12374625	LEJALAMTCHSRNN-UHFFFAOYSA-N	433.356	0.287	5	40	ICBB	
CCN(C(=O)COC(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-])[C@H]1CCS(=O)(=O)C1	9510164	NVCJIJPZSNFWJE-NSHDSACASA-N	430.435	0.804	5	40	ICBB	
O=[N+]([O-])c1cccc(S(=O)(=O)N2CCN(c3ccc(N4CCOCC4)nn3)CC2)c1	15391625	HZXJWVOPTZGPCF-UHFFFAOYSA-N	434.478	0.732	5	40	ICBB	
CC[C@@H](C(=O)NCCCN1CCOCC1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O	222525779	JWEQDCRSTMDGHB-KRWDZBQOSA-N	428.511	0.978	5	40	ICBB	
Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@H](CC(N)=O)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O	33722722	QWDFWGBBKHHBQF-XKTJCTHUSA-N	449.423	0.704	5	40	ICBB	
CN(C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)[C@H]1CCS(=O)(=O)C1	12527970	FFEKQMWHOPSATR-AWEZNQCLSA-N	441.462	0.234	5	40	ICBB	
CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cn1cnc([N+](=O)[O-])c1	12575389	HKTXZNBLGDBLMH-UHFFFAOYSA-N	439.450	0.850	5	40	ICBB	
O=C(CNc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCC1)N[C@H]1CCS(=O)(=O)C1	36397455	XROXNKRCDWMZMT-LBPRGKRZSA-N	446.507	0.095	5	40	ICBB	
O=C(CNc1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-])N[C@@H]1CCS(=O)(=O)C1	9612492	QLARTDINWQSLSK-MRVPVSSYSA-N	445.397	0.604	5	40	ICBB	
O=[N+]([O-])c1n[nH]c([N+](=O)[O-])c1-c1n[nH]c(-c2c([N+](=O)[O-])n[nH]c2[N+](=O)[O-])c1[N+](=O)[O-]	60188431	BZUGNXFFEMKPJO-UHFFFAOYSA-N	425.190	0.731	5	40	ICBB	
C[C@@](OCC[N+](C)(C)[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)(c1ccccc1)c1ccccn1	1569975914	WWKJPSSUVBOOLN-QWTBPSOFSA-O	447.508	0.330	5	40	ICBB	
Cc1nc(S(=O)(=O)NCCC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cn1C	58225040	QWDCJAVNGQBDPP-UHFFFAOYSA-N	436.494	0.654	5	40	ICBB	
CCC1(CC)NC(=O)N(CN2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)C1=O	13061674	YIYCUBRABOFFGI-UHFFFAOYSA-N	439.494	0.969	5	40	ICBB	
Cc1nn(CC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c(C)c1[N+](=O)[O-]	14583554	ZMAPUIBVAIIXMS-UHFFFAOYSA-N	427.421	0.552	5	40	ICBB	
CC(=O)O[C@@H](C)C(=O)OCC[N+](C)(C)CC[N+](C)(C)CCOC(=O)[C@@H](C)OC(C)=O	31983133	HINKDUNMQBHSRV-IYBDPMFKSA-N	434.530	0.129	5	40	ICBB	
C[C@@]12C[C@@H](c3ccccc3O1)[C@@H](C(N)=O)C(=O)N2CCNC(=O)Cn1cc([N+](=O)[O-])cn1	524732967	GRJBZIQCMSAMSC-VHFSOBRXSA-N	442.432	0.134	5	40	ICBB	
O=C(COc1ccc(Cl)cc1)NCCNC(=O)c1nc(Cn2ccc([N+](=O)[O-])n2)no1	15082094	NBLPHJJMIKYRBF-UHFFFAOYSA-N	449.811	0.801	5	40	ICBB	
O=C(c1cc([N+](=O)[O-])c[nH]c1=O)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1	25620577	QBKGHKHYJMIDQC-UHFFFAOYSA-N	428.373	0.708	5	40	ICBB	
CN1CCN(C[C@@H](CS(=O)(=O)c2ccc([N+](=O)[O-])cc2)N2CCN(C)CC2)CC1	4776301	MWCZENCTECDNFX-SFHVURJKSA-N	425.555	0.232	5	40	ICBB	
O=C(COc1ccc(F)cc1)NCCNC(=O)c1nc(Cn2ccc([N+](=O)[O-])n2)no1	12374626	NDMBJGIGFGPUNW-UHFFFAOYSA-N	433.356	0.287	5	40	ICBB	
CCCNC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(S(=O)(=O)N(C)C)cc1[N+](=O)[O-]	13000296	YGJJFVNNTZRWSZ-CYBMUJFWSA-N	448.523	0.524	5	40	ICBB	
CC[C@@H](C)[C@H](NC(N)=O)C(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1	13097242	OPQOKJFFJHQIAP-DOMZBBRYSA-N	427.483	0.511	5	40	ICBB	
O=C(CNc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCC1)N[C@@H]1CCS(=O)(=O)C1	36397454	XROXNKRCDWMZMT-GFCCVEGCSA-N	446.507	0.095	5	40	ICBB	
O=C1OCC[C@@H]1N1CCC(NS(=O)(=O)c2cc3c(cc2[N+](=O)[O-])OCCO3)CC1	95455710	CXOUTDNITDFVLI-LBPRGKRZSA-N	427.435	0.424	5	40	ICBB	
COc1ccc([N+](=O)[O-])cc1N(CCCC(=O)NCCN1CCOCC1)S(C)(=O)=O	222370929	AZSTVLLXWIVVKD-UHFFFAOYSA-N	444.510	0.598	5	40	ICBB	
COC(=O)C1CCN(C(=O)COC(=O)CSc2ccc(C(N)=O)cc2[N+](=O)[O-])CC1	12937936	XOILFJFPUWYDGP-UHFFFAOYSA-N	439.446	0.741	5	40	ICBB	
NS(=O)(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2[N+](=O)[O-])C1	95461703	FUJIKXMNWURRGH-VIFPVBQESA-N	428.286	0.799	5	40	ICBB	
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@@H](C1=O)[C@H]1C=C[C@@]2(C(OC(C)=O)OC(C)=O)O1	101391552	JFMDESUBWXLELI-UIVXKWKOSA-N	446.368	0.869	5	40	ICBB	
O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])NC[C@H]1CCCO1	9119878	IMDVXIRXOHFFDY-CYBMUJFWSA-N	429.451	0.290	5	40	ICBB	
Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@@H](CC(N)=O)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O	33722725	QWDFWGBBKHHBQF-HPXJRWHBSA-N	449.423	0.704	5	40	ICBB	
CC(=O)O[C@@H](C)C(=O)OCC[N+](C)(C)CC[N+](C)(C)CCOC(=O)[C@H](C)OC(C)=O	5734688	HINKDUNMQBHSRV-HOTGVXAUSA-N	434.530	0.129	5	40	ICBB	
CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N1)C(=O)Nc1ccc([N+](=O)[O-])cc1	25668510	HDYIMWXQGNDTQL-BQFCYCMXSA-N	445.476	0.944	5	40	ICBB	
Cc1nc([N+](=O)[O-])c(N2CC(S(=O)(=O)N3CCN(C(=O)OC(C)(C)C)CC3)C2)n1C	79061619	KUHMISSTNPFIDB-UHFFFAOYSA-N	444.514	0.708	5	40	ICBB	
COC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)Cn1cnc2ccc([N+](=O)[O-])cc2c1=O	9913739	SFZGGIJKPNQLLF-QGZVFWFLSA-N	426.385	0.911	5	40	ICBB	
C[C@@H](CO)NC(=O)Cn1c(SCC(=O)N[C@H](C)CO)nc2cc([N+](=O)[O-])ccc21	16576495	WMQAUZBLCVGRRV-WDEREUQCSA-N	425.467	0.031	5	40	ICBB	
CN1CCN(S(=O)(=O)c2ccc(N3CCC[C@@H]3C(=O)N(C)C)c([N+](=O)[O-])c2)CC1	24717596	RCDDCWADFVOWAZ-MRXNPFEDSA-N	425.511	0.588	5	40	ICBB	
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H](C1=O)[C@@]1(C(OC(C)=O)OC(C)=O)C=C[C@H]2O1	100251709	JFMDESUBWXLELI-AXHMDWHKSA-N	446.368	0.869	5	40	ICBB	
COc1ccc([N+](=O)[O-])cc1N(CC(=O)NCCCN1CCOCC1)S(C)(=O)=O	408601620	AWGOXYDGWOJOIM-UHFFFAOYSA-N	430.483	0.208	5	40	ICBB	
O=C(NCc1ccccc1)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1	9600301	DVVUJOIRXPMRKW-QGZVFWFLSA-N	448.457	0.374	5	40	ICBB	
CCCNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(S(=O)(=O)N(C)C)cc1[N+](=O)[O-]	13000295	YGJJFVNNTZRWSZ-ZDUSSCGKSA-N	448.523	0.524	5	40	ICBB	
O=C(OC[C@@H]1O[C@@H](n2cc(C(F)(F)F)c(=O)[nH]c2=O)C[C@@H]1O)c1ccc([N+](=O)[O-])cc1	4975135	PQYWNZDKESUMSN-RWMBFGLXSA-N	445.306	0.969	5	40	ICBB	
CN(C)CCCn1c(=O)c2ccc3c(=O)n(CCCN(C)C)c(=O)c4ccc(c1=O)c2c34	29216444	JFCQULJQIZSKEP-UHFFFAOYSA-N	436.512	0.969	5	40	ICBB	
Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](CC(N)=O)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O	15998950	QWDFWGBBKHHBQF-TVZIFOOBSA-N	449.423	0.704	5	40	ICBB	
O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1	22229404	NNTREFYGFDJCGE-UHFFFAOYSA-N	448.457	0.871	5	40	ICBB	
CCN1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)NC(=O)N(CCOC)C3=O)[C@H]2C1	102788305	JTTPYSVJXJKWNC-UZLBHIALSA-N	431.449	0.373	5	40	ICBB	
O=C(Cn1c(O)nc2ccccc2c1=O)N1C[C@@H]2C[C@H](C1)Cn1c2ccc([N+](=O)[O-])c1=O	604406345	MYPWPHBLSVSGHY-OLZOCXBDSA-N	437.412	0.818	5	40	ICBB	biogenic
CCOC(=O)N1CCC(NC(=O)CCNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])CC1	12815696	MOOJKZGXXJGVSU-UHFFFAOYSA-N	443.482	0.781	5	40	ICBB	
Cn1ccnc1SCC(=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1	48344076	AQNCZMUWDVWJMC-UHFFFAOYSA-N	425.492	0.954	5	40	ICBB	
O=C1C(=O)N(Cc2cc([N+](=O)[O-])cc3c2OCOC3)C(=O)N1CCCN1CCOCC1	89762102	XAIBKUTWWCVMSK-UHFFFAOYSA-N	434.405	0.474	5	40	ICBB	
C/C=C(/C)C(=O)O[C@H]1CC[N+]2([O-])CC=C(COC(=O)[C@@](O)([C@@H](C)OC)C(C)(C)O)[C@H]12	5132559	AABILZKQMVKFHP-LZUZPLOVSA-N	427.494	0.971	5	40	ICBB	
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H]3C=C[C@](C(OC(C)=O)OC(C)=O)(O3)[C@H]2C1=O	100251712	JFMDESUBWXLELI-ROYATCLZSA-N	446.368	0.869	5	40	ICBB	
COc1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@](C(OC(C)=O)OC(C)=O)(O4)[C@@H]3C2=O)c([N+](=O)[O-])c1	101360070	XPCQTJWFEXSYPN-IHSNIMORSA-N	446.368	0.869	5	40	ICBB	
CCC(=O)N1CCN2c3ccc([N+](=O)[O-])cc3CC3(C(=O)N(C)C(=O)N(C)C3=O)[C@H]2C1	9009946	PEZKVRPMSYTPBL-OAHLLOKOSA-N	429.433	0.615	5	40	ICBB	
COCCn1c(=N)c(C(=O)NCCN2CCOCC2)cc2c(=O)n3cc(C)ccc3nc21	16742005	MXAIMWTUPAMCRT-UHFFFAOYSA-N	440.504	0.145	5	40	ICBB	
CCOC(=O)[C@@H]1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)NC(=O)N(C)C3=O)[C@@H]2C1	9487069	BXQJZILBJOAUSY-LQGCGHSZSA-N	430.417	0.994	5	40	ICBB	
CNc1ccc(C(=O)N2CCN(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)CC2)cc1[N+](=O)[O-]	40072478	NBXHLNRZUMAIFT-OKILXGFUSA-N	441.510	0.748	5	40	ICBB	
CC(=O)OCCn1c(=N)c(C(=O)NC[C@@H]2CCCO2)cc2c(=O)n3ccccc3nc21	16741230	AJZGSVVFCWDXHR-AWEZNQCLSA-N	425.445	0.601	5	40	ICBB	
C[C@@H]1CN(S(=O)(=O)N2CCN(C(=O)Cc3ccc([N+](=O)[O-])cc3)CC2)C[C@@H](C)O1	40081115	RTKLOHQYVPKUJT-HUUCEWRRSA-N	426.495	0.636	5	40	ICBB	
CCN1CCN(C(=O)[C@H](C)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)CC1	12549175	YDAZYBJIFKJBRU-INIZCTEOSA-N	439.538	0.454	5	40	ICBB	
Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@](=O)(O)Oc3ccc([N+](=O)[O-])cc3)O2)c(=O)[nH]c1=O	13520531	RWOAVOYBVRQNIZ-BFHYXJOUSA-N	443.305	0.598	5	40	ICBB	in-vitro
O=C(NCCC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)c1ccncc1	36396099	LHVWIIUNPCDIGX-UHFFFAOYSA-N	447.473	0.643	5	40	ICBB	
CS(=O)(=O)c1ccc(NCCNC(=O)Cn2ncc3ccccc3c2=O)c([N+](=O)[O-])c1	12528516	DGGGJAWMEXRFAR-UHFFFAOYSA-N	445.457	0.937	5	40	ICBB	
Nc1nc(SCc2ccccc2[N+](=O)[O-])c2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2n1	4720760	NYKLJFUOUDMWDF-MZXFEWSRSA-N	434.434	0.221	5	40	ICBB	
COc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H]2C=C[C@@]3(C(OC(C)=O)OC(C)=O)O2)c([N+](=O)[O-])c1	101360074	XPCQTJWFEXSYPN-UIVXKWKOSA-N	446.368	0.869	5	40	ICBB	
CNc1ccc(S(=O)(=O)NCC(=O)OCC(=O)NCC(F)(F)F)cc1[N+](=O)[O-]	9507854	MPCLJGVIFZECEN-UHFFFAOYSA-N	428.345	0.137	5	40	ICBB	
O=C(CNC(=O)c1ccc([N+](=O)[O-])cc1)NCC(=O)N[C@H](Cc1ccccc1)C(=O)O	16478756	QUTYFFPPYOOTFO-MRXNPFEDSA-N	428.401	0.253	5	40	ICBB	
CNS(=O)(=O)c1ccc(NCCCN2CCN(c3ncccn3)CC2)c([N+](=O)[O-])c1	12821451	XEFYSDHNXACEIN-UHFFFAOYSA-N	435.510	0.917	5	40	ICBB	
CN1CCN([C@@H]2CCCCN(C(=O)CN3C(=O)COc4ccc([N+](=O)[O-])cc43)C2)CC1	89382613	BHBGOCSXXPXPFB-QGZVFWFLSA-N	431.493	0.949	5	40	ICBB	
CCOC(=O)N1CCN(C(=O)CN(c2cccc([N+](=O)[O-])c2C)S(C)(=O)=O)CC1	220025793	YUSLPPZLBSJLAE-UHFFFAOYSA-N	428.467	0.970	5	40	ICBB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c(=O)n2C1	4182079	IEGYELZJAZYFIA-ACAGNQJTSA-N	434.386	0.731	5	40	ICBB	
O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])NC[C@@H]1CCCO1	9119877	IMDVXIRXOHFFDY-ZDUSSCGKSA-N	429.451	0.290	5	40	ICBB	
CC[C@H](C(=O)NCCCN1CCOCC1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O	222525846	JWEQDCRSTMDGHB-QGZVFWFLSA-N	428.511	0.978	5	40	ICBB	
O=[N+]([O-])c1ccc(N[C@H]2[C@@H](OCc3ccccc3)O[C@@H](CO)[C@@H](O)[C@H]2O)c([N+](=O)[O-])c1	35240695	YTLQCQXGFDPYOV-JKEDJMADSA-N	435.389	0.939	5	40	ICBB	
Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)NCCNc1ccccc1[N+](=O)[O-]	10085199	YYPUACBBAIIDLT-UHFFFAOYSA-N	430.465	0.984	5	40	ICBB	
COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)Cn3cnc([N+](=O)[O-])c3)CC2)c1	12740452	PTWOQUWLKCFPRL-UHFFFAOYSA-N	439.450	0.342	5	40	ICBB	
CN(C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCCC1)[C@H]1CCS(=O)(=O)C1	9510324	QUSZZSXOSWCKDE-AWEZNQCLSA-N	425.463	0.997	5	40	ICBB	
CC[C@@H](C)[C@@H](NC(N)=O)C(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1	13097240	OPQOKJFFJHQIAP-IUODEOHRSA-N	427.483	0.511	5	40	ICBB	
CNc1ccc(C(=O)OCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1[N+](=O)[O-]	9508310	YHTKZXQLCOZAHN-UHFFFAOYSA-N	436.446	0.800	5	40	ICBB	
CCCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccc([N+](=O)[O-])cc1	10386089	PUNIMUPOAMFMQH-ZDUSSCGKSA-N	432.437	0.983	5	40	ICBB	
Nc1nc(SCc2ccccc2[N+](=O)[O-])c2ncn([C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2n1	4720761	NYKLJFUOUDMWDF-GXCBOPRBSA-N	434.434	0.221	5	40	ICBB	
CCOC(=O)C1=C(CN2CCN(C(C)=O)CC2)NC(=O)N[C@@H]1c1ccc([N+](=O)[O-])cc1	67286315	RYUZVGLCSNUSLE-GOSISDBHSA-N	431.449	0.930	5	40	ICBB	
CCNC(=O)C1CCN(c2ccc(S(=O)(=O)NCCN(C)C)cc2[N+](=O)[O-])CC1	26711519	CULXJBASDBPOHL-UHFFFAOYSA-N	427.527	0.787	5	40	ICBB	
CC(=O)N[C@@H]1[C@H](Oc2ccc([N+](=O)[O-])cc2)O[C@H](COC(C)=O)[C@@H](O)[C@H]1OC(C)=O	22064693	JUHIIFBVHGQNAI-MDMSPXHWSA-N	426.378	0.059	5	40	ICBB	
CC(C)C(=O)N1CCN(C(=O)CCNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])CC1	12631676	ZHCZYJMWWYEROX-UHFFFAOYSA-N	427.483	0.371	5	40	ICBB	
CN(CC(CNc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]	408718328	KGLNGGOPNOQZKK-UHFFFAOYSA-N	434.234	0.196	5	40	ICBB	
CC(=O)Nc1c([N+](=O)[O-])ncn1[C@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	4880001	KNMYYGDKEDVLRB-ZWUHOBOKSA-N	428.354	0.074	5	40	ICBB	
CN1C(=O)N(C)C(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CCC4(C[C@@H]32)OCCO4)C1=O	9060876	OJAMCPGSKPVNCD-OAHLLOKOSA-N	430.417	0.900	5	40	ICBB	
COc1ccc(S(=O)(=O)NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c([N+](=O)[O-])c1	59290809	ZINVYOZANWONFR-UHFFFAOYSA-N	443.459	0.972	5	40	ICBB	
CSc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N2CCCC2=O)cc1[N+](=O)[O-]	9550552	VRYJOHXTJHQMJN-UHFFFAOYSA-N	431.448	0.287	5	40	ICBB	
CCOc1ccc(NS(=O)(=O)c2cn(C)nc2[N+](=O)[O-])cc1S(=O)(=O)N(C)C	84810930	NAXHCIUPOTXORM-UHFFFAOYSA-N	433.468	0.778	5	40	ICBB	
CCN1CCN(C(=O)[C@@H](C)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)CC1	21849417	YDAZYBJIFKJBRU-MRXNPFEDSA-N	439.538	0.454	5	40	ICBB	
CC(C)(C)OC(=O)COC(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-]	36333410	GDOPTNWKHCFXRN-YPMHNXCESA-N	430.435	0.604	5	40	ICBB	
CC(C)[C@H](Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])C(=O)OCC(N)=O	8687801	ARVGFCPNEYVUTC-INIZCTEOSA-N	444.466	0.081	5	40	ICBB	
O=[N+]([O-])c1ccc(Sc2ncnc3c2ncn3[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2nonc12	5707000	DACJPCIARMDNIA-VGCIZADSSA-N	447.389	0.033	5	40	ICBB	
CS(=O)(=O)c1ccc(NCCNC(=O)Cn2nnc3ccccc3c2=O)c([N+](=O)[O-])c1	16144285	FVVUKDLVJZKTFI-UHFFFAOYSA-N	446.445	0.332	5	40	ICBB	
O=[N+]([O-])c1ccc(Sc2ncnc3c2ncn3[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2nonc12	5707002	DACJPCIARMDNIA-RBFYFKTFSA-N	447.389	0.033	5	40	ICBB	
O=C(NCCN1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1)C(=O)NCc1ccco1	19866456	CZAZDSFURUWDPN-UHFFFAOYSA-N	429.433	0.378	5	40	ICBB	
CCOC(=O)C1=C(CN2CCC(C(N)=O)CC2)NC(=O)N[C@H]1c1ccc([N+](=O)[O-])cc1	67286286	IPMDJQSJIKKOSJ-KRWDZBQOSA-N	431.449	0.963	5	40	ICBB	
O=C(c1ccc(N2CCN(C(=O)c3ccc(=O)[nH]n3)CC2)c([N+](=O)[O-])c1)N1CCOCC1	12428452	VVLUMBWMHRWNGE-UHFFFAOYSA-N	442.432	0.113	5	40	ICBB	
COc1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@](C(OC(C)=O)OC(C)=O)(O4)[C@@H]3C2=O)c([N+](=O)[O-])c1	169683809	XPCQTJWFEXSYPN-ZKNHNOBHSA-N	446.368	0.869	5	40	ICBB	
Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](CC(N)=O)N[C@@]3(C(=O)Nc4ccccc43)[C@H]2C1=O	106534834	QWDFWGBBKHHBQF-VVGBGTGLSA-N	449.423	0.704	5	40	ICBB	
O=[N+]([O-])c1ccc(N2CCN(c3ncccn3)CC2)c(S(=O)(=O)N2CCOCC2)c1	9492670	YSMCGNVSQJXYKG-UHFFFAOYSA-N	434.478	0.732	5	40	ICBB	
Cc1nn(S(=O)(=O)c2cccc([N+](=O)[O-])c2)c(C)c1S(=O)(=O)N1CCOCC1	8754941	XWXWAJPFHCIETP-UHFFFAOYSA-N	430.464	0.666	5	40	ICBB	
Cn1c(=O)c2ccccc2n2c(COc3ccc(S(N)(=O)=O)cc3[N+](=O)[O-])nnc12	12552193	KSKTYANLPITPGG-UHFFFAOYSA-N	430.402	0.716	5	40	ICBB	
O=C1NC(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CCN(C(=O)c4ccccc4)C[C@H]32)C(=O)N1	12375900	CFZUBUQZSDXGJP-KRWDZBQOSA-N	449.423	0.834	5	40	ICBB	
O=C(OC[C@@H]1O[C@@H](n2cc(C(F)(F)F)c(=O)[nH]c2=O)C[C@H]1O)c1ccc([N+](=O)[O-])cc1	4975133	PQYWNZDKESUMSN-FRRDWIJNSA-N	445.306	0.969	5	40	ICBB	
CNc1ccc(C(=O)N2CCN(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)CC2)cc1[N+](=O)[O-]	40072479	NBXHLNRZUMAIFT-KBPBESRZSA-N	441.510	0.748	5	40	ICBB	
CNS(=O)(=O)c1ccc(N2CCN(c3cc(C)nc4ncnn34)CC2)c([N+](=O)[O-])c1	30587565	VPHAUNNDJXFDOB-UHFFFAOYSA-N	432.466	0.576	5	40	ICBB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cn1cc([N+](=O)[O-])ccc1=O	8825391	NTIQJOCTEWOAHY-UHFFFAOYSA-N	436.446	0.725	5	40	ICBB	
CN(C(=O)[C@H]1CCCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)C1)[C@H]1CCS(=O)(=O)C1	9614026	SVJUVQHYIREBRU-ZFWWWQNUSA-N	445.519	0.641	5	40	ICBB	
Cc1c(N(S(C)(=O)=O)S(C)(=O)=O)cc(S(=O)(=O)NC2CC2)cc1[N+](=O)[O-]	12372381	AFBCJKHNCHHRCU-UHFFFAOYSA-N	427.482	0.070	5	40	ICBB	
CCC[C@H]1NC(=O)N(CN2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)C1=O	13097696	SDDNRGCIPKPVMB-OAHLLOKOSA-N	425.467	0.579	5	40	ICBB	
O=C(O)CN1C(=O)N/C(=C/c2cc([N+](=O)[O-])cc(I)c2O)C1=O	408593048	OLYGPHUCFBGQKP-KRXBUXKQSA-N	433.114	0.882	5	40	ICBB	
COc1ccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@@](C(OC(C)=O)OC(C)=O)(O4)[C@@H]3C2=O)c([N+](=O)[O-])c1	169683808	XPCQTJWFEXSYPN-KSVNGYGVSA-N	446.368	0.869	5	40	ICBB	
O=[N+]([O-])c1ccc(O)c(CSc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c1	106383257	UNTSTPIAQOSGHD-LRCAOYNASA-N	435.418	0.344	5	40	ICBB	
CCOC(=O)c1c([N+](=O)[O-])cnn1[C@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	5519778	DDJIQUDESRUYJL-XZDPQHSOSA-N	443.365	0.292	5	40	ICBB	
C[N+](C)(CCOC(c1ccccc1)c1ccccc1)[C@@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@H]1O	504418693	OAIGZXXQYIJBLR-QTTNWMCISA-O	432.493	0.761	5	40	ICBB	
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H]3C=C[C@@](C(OC(C)=O)OC(C)=O)(O3)[C@@H]2C1=O	101391548	JFMDESUBWXLELI-IHSNIMORSA-N	446.368	0.869	5	40	ICBB	
CN1CCN(C[C@H](CS(=O)(=O)c2ccc([N+](=O)[O-])cc2)N2CCN(C)CC2)CC1	4776302	MWCZENCTECDNFX-GOSISDBHSA-N	425.555	0.232	5	40	ICBB	
O=[N+]([O-])c1cccc(CS(=O)(=O)N2CCN(S(=O)(=O)c3cccnc3)CC2)c1	89780836	BQHHLATZUQXZJC-UHFFFAOYSA-N	426.476	0.826	5	40	ICBB	
COc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)CN2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1	408667417	TYPVLQPTSGKVEZ-LSLOVBDISA-N	429.385	0.892	5	40	ICBB	
COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)Cn1cnc2ccc([N+](=O)[O-])cc2c1=O	9913742	SFZGGIJKPNQLLF-KRWDZBQOSA-N	426.385	0.911	5	40	ICBB	
Nc1nc(SCc2ccc([N+](=O)[O-])cc2)c2ncn([C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2n1	1681629	BRSNNJIJEZWSBU-GXCBOPRBSA-N	434.434	0.221	5	40	ICBB	
CN(C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)[C@@H]1CCS(=O)(=O)C1	12527969	FFEKQMWHOPSATR-CQSZACIVSA-N	441.462	0.234	5	40	ICBB	
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H]3C=C[C@@](C(OC(C)=O)OC(C)=O)(O3)[C@H]2C1=O	9426248	QIBNAKCYMRPWJF-NOUYOMCBSA-N	446.368	0.869	5	40	ICBB	
COc1cc(/C=C/c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OCC(=O)N1CCOCC1	12351782	UVSNMBFOZAQAGR-DUXPYHPUSA-N	432.389	0.388	5	40	ICBB	
CC(=O)OC[C@@H]1O[C@H](Oc2ccc([N+](=O)[O-])cc2)[C@@H](O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	584578732	OIIXOWIQJYONGM-JCECYMMASA-N	427.362	0.486	5	40	ICBB	
Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@H]1CC(=O)Nc2nc(N3CCOCC3)[nH]c(=O)c21	19961113	YVDAREIGOJSNLN-LBPRGKRZSA-N	428.405	0.888	5	40	ICBB	
O=C(NCCN1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1)C(=O)NCc1ccccc1	19831485	XZFHAPXHNOVIJS-UHFFFAOYSA-N	439.472	0.785	5	40	ICBB	
O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)N3CCOCC3)CC2)cc1N1CCOCC1	13633056	JSXDKUHZCOVUKN-UHFFFAOYSA-N	441.510	0.130	5	40	ICBB	
Nc1nc(SCc2ccccc2[N+](=O)[O-])c2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2n1	4720762	NYKLJFUOUDMWDF-YPHNTLSLSA-N	434.434	0.221	5	40	ICBB	
CN1C(=O)N(C)C(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CCC4(C[C@H]32)OCCO4)C1=O	9060877	OJAMCPGSKPVNCD-HNNXBMFYSA-N	430.417	0.900	5	40	ICBB	
COC(=O)C1CCN(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)CC1	32945546	VFEHWPZUTFJYDD-UHFFFAOYSA-N	435.433	1.000	5	40	ICBB	
CC[C@@H](C(=O)NCCN1CCOCC1)N(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O	222547977	YMJFEZHJQQDTNG-HNNXBMFYSA-N	444.510	0.596	5	40	ICBB	
CC(=O)/N=c1\sc2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3nc2n1N(C(C)=O)C(C)=O	16138778	FYMRUAJYHOWBEV-NXVVXOECSA-N	433.362	0.941	5	40	ICBB