smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CCOC(=O)[C@H](NC(=O)CCC(=O)Nc1ccc(S(N)(=O)=O)cc1)[C@@H](O)c1ccc(O)c([N+](=O)[O-])c1	97949583	RMWOBKBRQYCIRT-UXHICEINSA-N	524.508	0.448	5	40	KCBB	
C[C@@H]1OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@]2(O)C[C@H](O)[C@@H](C(=O)O)[C@](O)(C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@H]1C)O2	263583544	IZHJKQBJMYDECI-JSJQKSETSA-N	940.090	0.032	5	40	KCBB	
CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)[C@H](OC(C)=O)[C@H]1OC(C)=O	245264586	DERWUMPBVVAOCU-APLISGHQSA-N	522.463	0.807	5	40	KCBB	
C[C@@H]1/C=C/C=C\C=C\C=C\C=C\C=C\C=C\[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](N)[C@@H]2O)C[C@H]2O[C@](O)(C[C@H](O)[C@H]2C(=O)O)C[C@H](O)C[C@H](O)[C@H](O)CC[C@H](O)C[C@H](O)CC(=O)O[C@H](C)[C@H](C)[C@@H]1O	521205729	APKFDSVGJQXUKY-MYHLYREVSA-N	924.091	0.712	5	40	KCBB	
C[C@@]1(c2ccccc2)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)C1=O	12985196	PFHYBPGPLOBJKZ-QFIPXVFZSA-N	501.521	0.895	5	40	KCBB	
CCCC[C@@H](NC(=O)OC)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc1ccc([N+](=O)[O-])cc1	34110122	XEXULFKIPLAHKX-SJORKVTESA-N	522.563	0.312	5	40	KCBB	
COC(=O)CO[C@@H]1[C@H](NC(=O)c2cccc([N+](=O)[O-])c2)[C@H](OC(C)=O)O[C@@H](COC(C)=O)[C@@H]1OC(C)=O	102940732	DHGJNXBCZUHMMC-ZKLZULKDSA-N	526.451	0.034	5	40	KCBB	
CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(C)=O	28818889	VKVDYPHLGLIXAG-RZUBCFFCSA-N	544.517	0.560	5	40	KCBB	biogenic
CCOC(=O)N1CCN(C(=O)CSc2nc(-c3ccc([N+](=O)[O-])cc3)nc3c2c(=O)n(C)c(=O)n3C)CC1	11758223	LEZLYUVQMBKODC-UHFFFAOYSA-N	543.562	0.995	5	40	KCBB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)CCn4cc([N+](=O)[O-])cn4)[C@@H]3SC2)s1	13959717	PLCHNNNPAYORLH-DOMZBBRYSA-N	511.567	0.872	5	40	KCBB	
CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(C)=O	43569359	VKVDYPHLGLIXAG-TUNNFDKTSA-N	544.517	0.560	5	40	KCBB	
Cc1cc2nc3c(=O)n(Sc4ccc([N+](=O)[O-])cc4)c(=O)nc-3n(C[C@H](O)[C@@H](O)[C@H](O)CO)c2cc1C	101512636	DAVQWHNLHAFCCZ-NLWGTHIKSA-N	529.531	0.213	5	40	KCBB	
CCOC(=O)[C@@H](NC(=O)CCC(=O)Nc1ccc(S(N)(=O)=O)cc1)[C@@H](O)c1ccc(O)c([N+](=O)[O-])c1	97949584	RMWOBKBRQYCIRT-PMACEKPBSA-N	524.508	0.448	5	40	KCBB	
CN1C(=O)C(C(c2ccc(Cl)c([N+](=O)[O-])c2)C2C(=O)N(C)C(=S)N(C)C2=O)C(=O)N(C)C1=S	9311492	WJUOKFDXGIRJRY-UHFFFAOYSA-N	511.969	0.995	5	40	KCBB	
CCOC(=O)[C@H](NC(=O)CCC(=O)Nc1ccc(S(N)(=O)=O)cc1)[C@H](O)c1ccc(O)c([N+](=O)[O-])c1	97949581	RMWOBKBRQYCIRT-WOJBJXKFSA-N	524.508	0.448	5	40	KCBB	
Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C@@H]2SC1	102549462	GBABPJGGGUQKCG-NHYWBVRUSA-N	522.481	0.171	5	40	KCBB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)CCn4cc([N+](=O)[O-])cn4)[C@@H]3SC2)s1	13959715	PLCHNNNPAYORLH-WFASDCNBSA-N	511.567	0.872	5	40	KCBB	
CC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1)C(C)C	71788449	XAFLGZCJBUOOIP-SLUIBLPYSA-N	518.571	0.694	5	40	KCBB	
CCOC(=O)c1ccc(COC(=O)CNC(=O)CNS(=O)(=O)c2ccc(OC)cc2[N+](=O)[O-])cc1	16687810	MMDJAVKKCSOQIZ-UHFFFAOYSA-N	509.493	0.918	5	40	KCBB	
COC(=O)C1=C(N)n2c(s/c(=C\c3ccc([N+](=O)[O-])cc3)c2=O)=C(C(=O)OC)[C@H]1c1ccc([N+](=O)[O-])cc1	2328248	WQMQKCRXKQHLCT-NIFLVVHWSA-N	538.494	0.976	5	40	KCBB	
CC(=O)OC[C@H]1O[C@@H](n2ncc3c(Sc4c([N+](=O)[O-])ncn4C)ncnc32)[C@@H](OC(C)=O)[C@H]1OC(C)=O	5373036	JPWHWZQDFFKRHO-MMMWYMCRSA-N	535.495	0.943	5	40	KCBB	
CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@@H](NC(=O)Nc2cccc([N+](=O)[O-])c2)[C@@H](OC(C)=O)[C@H]1OC(C)=O	5369526	JFNYWIYKYCEBLO-LCWAXJCOSA-N	511.440	0.799	5	40	KCBB	
COC(=O)CCC(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCSC)C(=O)Nc1ccc([N+](=O)[O-])cc1)C(C)C	256007235	VPECJYHAAXDMGP-KVOKEACQSA-N	739.849	0.829	5	40	KCBB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)CCn3cc(Br)c([N+](=O)[O-])n3)[C@@H]2SC1	97945261	PETXJVAJYYNLCZ-NHYWBVRUSA-N	518.302	0.246	5	40	KCBB	
O=C(O)CN(CC(=O)O)c1cc([N+](=O)[O-])ccc1OCCOc1ccc([N+](=O)[O-])cc1N(CC(=O)O)CC(=O)O	95696907	ZTBBOPVWQBKUKX-UHFFFAOYSA-N	566.432	0.912	5	40	KCBB	
CC(=O)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(C)=O	28818885	VKVDYPHLGLIXAG-URVUXULASA-N	544.517	0.560	5	40	KCBB	biogenic
CCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1	71788484	ZNWNJYFEOLWFHC-FVCZOJIISA-N	576.607	0.683	5	40	KCBB	
O=C(O)c1cc(O)c2c(O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc3c(-c3c4cc(C(=O)O)cc(O)c4c(O)c4c(O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cccc34)c2c1	150339560	QFJIQUOMKJNYLI-ANFXRXHGSA-N	862.746	0.543	5	40	KCBB	
CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CC(=O)O)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1	1088603875	SMQYRFMFFVUWJK-TZKYFUQOSA-N	730.684	0.753	5	40	KCBB	
CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	245264588	DERWUMPBVVAOCU-JYDVCIEBSA-N	522.463	0.807	5	40	KCBB	
COC(=O)[C@@H]1[C@@H](O)C[C@@]2(O)C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@@H](C)[C@H](C)[C@H](O)[C@@H](C)C=CC=CC=CC=CC=CC=CC=C[C@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)C[C@@H]1O2	254005081	UAZIZEMIKKIBCA-ULTJZYGOSA-N	938.118	0.800	5	40	KCBB	in-vitro
COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCSC)C(=O)Nc1ccc([N+](=O)[O-])cc1	71788462	LUUQUDLEABXXQL-USNOLKROSA-N	622.701	0.725	5	40	KCBB	
CCn1c(=O)c(C(=O)CN2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)c(N)n(Cc2ccccc2)c1=O	103007031	NJALXODYNAGYDZ-UHFFFAOYSA-N	556.601	0.758	5	40	KCBB	
Cc1ccc2nc3c(cc(C(=O)NCCN4CCOCC4)c(=N)n3CCCN3CCOCC3)c(=O)n2c1	15952804	MDSHDXOSLHVHKR-UHFFFAOYSA-N	509.611	0.221	5	40	KCBB	
CC(=O)OC[C@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	5187597	DKPBYCZUIMBUTO-JAZQRGJZSA-N	514.396	0.965	5	40	KCBB	
C[C@@H]1C=CC=CC=CC=CC=CC=CC=C[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](N)[C@@H]2O)C[C@H]2O[C@](O)(C[C@H](O)[C@H]2C(=O)O)C[C@H](O)C[C@H](O)[C@H](O)CC[C@H](O)C[C@H](O)CC(=O)O[C@H](C)[C@H](C)[C@@H]1O	254014841	APKFDSVGJQXUKY-KQUPUPMNSA-N	924.091	0.712	5	40	KCBB	
Cn1c(=O)c(C(=O)CN2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)c(N)n(Cc2ccccc2)c1=O	3434301	DHBWHAVVYBMTDD-UHFFFAOYSA-N	542.574	0.275	5	40	KCBB	
CN(C)S(=O)(=O)c1ccc(OCCNC(=O)CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)cc1	224213635	NILBMSXRBYWIBI-UHFFFAOYSA-N	500.555	0.806	5	40	KCBB	
C[C@]1(c2ccccc2)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)C1=O	12985198	PFHYBPGPLOBJKZ-JOCHJYFZSA-N	501.521	0.895	5	40	KCBB	
CSCC[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)OCC(=O)NC(=O)CN1CCCC1=O	12881462	KCNJRKWCLGUVSJ-OAHLLOKOSA-N	514.944	0.908	5	40	KCBB	
CC(=O)OC[C@H]1O[C@@H](NC(=S)Nc2cccc([N+](=O)[O-])c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	1505840670	NVTQIDGQWGPKMN-OUUBHVDSSA-N	527.508	0.964	5	40	KCBB	
CC(=O)OC[C@@H]1O[C@@H](OC(C)=O)[C@@H](NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	13302380	DERWUMPBVVAOCU-QVBINNQFSA-N	522.463	0.807	5	40	KCBB	
CC(=O)OC[C@H]1O[C@@H](n2ncc3c(Sc4c([N+](=O)[O-])ncn4C)ncnc32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	5373045	JPWHWZQDFFKRHO-BKEDOTJMSA-N	535.495	0.943	5	40	KCBB	
CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@@H](NC(=O)Nc2cccc([N+](=O)[O-])c2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	5369529	JFNYWIYKYCEBLO-USYVTKNRSA-N	511.440	0.799	5	40	KCBB	
COC(=O)C(=O)[C@H](C(=O)C(=O)Nc1ccc(OC)cc1[N+](=O)[O-])c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O	5723884	FJJNIDLSNNAIFV-HNNXBMFYSA-N	513.375	0.782	5	40	KCBB	
CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)[C@H](OC(C)=O)[C@@H]1OC(C)=O	110546468	DERWUMPBVVAOCU-TUHLQANASA-N	522.463	0.807	5	40	KCBB	
Cc1ccc([N+](=O)[O-])cc1N(CC(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)S(C)(=O)=O	224458179	COFWVBNFUHQIIV-UHFFFAOYSA-N	556.619	0.885	5	40	KCBB	
CCCC[C@H](NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)OC	85426362	BTBSGNCHEDEIJB-NICUNNCGSA-N	721.853	0.356	5	40	KCBB	
COC(=O)CO[C@@H]1[C@H](NC(=O)c2cccc([N+](=O)[O-])c2)[C@H](OC(C)=O)O[C@H](COC(C)=O)[C@H]1OC(C)=O	102940734	DHGJNXBCZUHMMC-NEHCWNBQSA-N	526.451	0.034	5	40	KCBB	
COc1nn(CCC(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnc(C)s4)CS[C@@H]23)cc1[N+](=O)[O-]	97946082	KIRGIRMPUUOEBZ-WBMJQRKESA-N	541.593	0.881	5	40	KCBB	
CC(=O)N[C@H]1[C@H](Oc2ccc([N+](=O)[O-])cc2)O[C@H](COC(C)=O)[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H]1OC(C)=O	94313169	LXUSBVSVBLRAJQ-ZXVVBKGMSA-N	756.667	0.166	5	40	KCBB	in-vitro
CC(=O)OC[C@@H]1O[C@@H](OC(C)=O)[C@@H](NC(=O)Nc2cccc([N+](=O)[O-])c2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	5369530	JFNYWIYKYCEBLO-CENDIDJXSA-N	511.440	0.799	5	40	KCBB	
CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1	71788466	UAHYXBAKUGCYIL-FVCZOJIISA-N	608.674	0.636	5	40	KCBB	
COC(=O)[C@@H]1[C@H](O)C[C@@]2(O)C[C@H](O)C[C@H](O)[C@H](O)CC[C@H](O)C[C@H](O)CC(=O)O[C@H](C)[C@H](C)[C@H](O)[C@H](C)C=CC=CC=CC=CC=CC=CC=C[C@H](O[C@@H]3O[C@H](C)[C@H](O)[C@@H](N)[C@@H]3O)C[C@H]1O2	257101420	UAZIZEMIKKIBCA-SSQXEKPJSA-N	938.118	0.800	5	40	KCBB	
Cn1c(=O)c(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])c(N)n(Cc2ccccc2)c1=O	103131865	IRPKGVXHDDAYPD-UHFFFAOYSA-N	559.557	0.368	5	40	KCBB	
CC(=O)OC[C@@H]1O[C@@H](NC(=S)Nc2ccccc2[N+](=O)[O-])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	101462265	ZKTDCXQBMTWBNZ-LJDSDSDDSA-N	527.508	0.964	5	40	KCBB	
COC(=O)C1=C(C(=O)OC)C(C(=O)OC)(C(=O)OC)C(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])=C1C(=O)OC	104504810	BPVGPYLAQPDQTB-UHFFFAOYSA-N	522.375	0.418	5	40	KCBB	
C[C@@H]1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](N)[C@@H]2O)C[C@H]2O[C@](O)(C[C@H](O)[C@H]2C(=O)O)C[C@H](O)C[C@H](O)[C@H](O)CC[C@H](O)C[C@H](O)CC(=O)O[C@H](C)[C@H](C)[C@@H]1O	257345392	APKFDSVGJQXUKY-KTRPDGCASA-N	924.091	0.712	5	40	KCBB	
Cn1c(=O)n(C)c2cc(S(=O)(=O)N3CCN(c4ccc(C(=O)N5CCOCC5)cc4[N+](=O)[O-])CC3)ccc21	98008105	BOEHZOJUWVDUAR-UHFFFAOYSA-N	544.590	0.769	5	40	KCBB	
CC(=O)OC[C@H]1O[C@@H](NC(=S)Nc2ccccc2[N+](=O)[O-])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	101462259	ZKTDCXQBMTWBNZ-JAZQRGJZSA-N	527.508	0.964	5	40	KCBB	
COC(=O)C1=C(N)n2c(s/c(=C/c3ccc([N+](=O)[O-])cc3)c2=O)=C(C(=O)OC)[C@@H]1c1ccc([N+](=O)[O-])cc1	102662839	WQMQKCRXKQHLCT-ABPVARSCSA-N	538.494	0.976	5	40	KCBB	
CC(=O)OC[C@@H]1O[C@@H](OC(C)=O)[C@@H](NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)[C@@H](OC(C)=O)[C@H]1OC(C)=O	34651281	DERWUMPBVVAOCU-ZPZMCGSBSA-N	522.463	0.807	5	40	KCBB	
Cc1c(N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)S(C)(=O)=O)cccc1[N+](=O)[O-]	224483102	ZRVTZTBZLWRSFL-UHFFFAOYSA-N	556.619	0.885	5	40	KCBB	
O=C(COC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1)N[C@@H]1CCS(=O)(=O)C1	103113272	FEVSZNNXZVBFIQ-CYBMUJFWSA-N	523.973	0.495	5	40	KCBB	
CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@@H](NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)[C@@H](OC(C)=O)[C@H]1OC(C)=O	34651280	DERWUMPBVVAOCU-VAVQARMLSA-N	522.463	0.807	5	40	KCBB	
CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)[C@@H](OC(C)=O)[C@H]1OC(C)=O	245264587	DERWUMPBVVAOCU-DUKRTFTASA-N	522.463	0.807	5	40	KCBB	
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](NC(C)=O)C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1	102181316	VXTVKOWKXXPPNE-DIFLWODMSA-N	636.659	0.534	5	40	KCBB	in-vitro
C[C@@H]1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](N)[C@@H]2O)C[C@H]2O[C@](O)(C[C@H](O)[C@@H]2C(=O)O)C[C@H](O)C[C@H](O)[C@H](O)CC[C@H](O)C[C@H](O)CC(=O)O[C@H](C)[C@H](C)[C@@H]1O	257345391	APKFDSVGJQXUKY-JYRYDYSDSA-N	924.091	0.712	5	40	KCBB	
CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@@H](NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	13302389	DERWUMPBVVAOCU-ZJAAFHBOSA-N	522.463	0.807	5	40	KCBB	
COC(=O)CO[C@@H]1[C@H](NC(=O)c2cccc([N+](=O)[O-])c2)[C@H](OC(C)=O)O[C@H](COC(C)=O)[C@@H]1OC(C)=O	102940729	DHGJNXBCZUHMMC-XJESJRCUSA-N	526.451	0.034	5	40	KCBB	
C[C@@H]1OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@]2(O)C[C@H](O)[C@@H](C(=O)O)[C@H](C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)/C=C\C=C/C=C\C=C/C=C\C=C/C=C\[C@H](C)[C@@H](O)[C@H]1C)O2	306122904	APKFDSVGJQXUKY-ZNVUZQDLSA-N	924.091	0.712	5	40	KCBB	
N=C(N)NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc1ccc([N+](=O)[O-])cc1	71788454	UMXUPKWQORIVFR-SFTDATJTSA-N	584.638	0.840	5	40	KCBB	
C[C@@H]1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](N)[C@@H]2O)C[C@H]2O[C@@](O)(C[C@H](O)C[C@H](O)[C@H](O)CC[C@H](O)C[C@H](O)CC(=O)O[C@H](C)[C@H](C)[C@@H]1O)C[C@@H](O)[C@H]2C(=O)O	257345393	APKFDSVGJQXUKY-NVMMBHRBSA-N	924.091	0.712	5	40	KCBB	
CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CC(=O)O)NC(=O)OCc1ccccc1)C(=O)N[C@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1	1088603874	SMQYRFMFFVUWJK-MTPWMDRRSA-N	730.684	0.753	5	40	KCBB	
COc1ccc(CCNC(=O)C(=O)NC[C@@H]2OCCN2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1OC	9600311	DRNUVQXJLYMPLG-FQEVSTJZSA-N	522.536	0.434	5	40	KCBB	
COc1nn(CCC(=O)N[C@H]2C(=O)N3C(C(=O)O)=C(CSc4nnc(C)s4)CS[C@@H]23)cc1[N+](=O)[O-]	97946086	KIRGIRMPUUOEBZ-LRDDRELGSA-N	541.593	0.881	5	40	KCBB	
COC(=O)CO[C@@H]1[C@H](NC(=O)c2ccc([N+](=O)[O-])cc2)[C@H](OC(C)=O)O[C@H](COC(C)=O)[C@H]1OC(C)=O	8386957	UTMQHHNRLNVAFW-NEHCWNBQSA-N	526.451	0.034	5	40	KCBB	
O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1	38140296	IFRSXXILHIDJOJ-UHFFFAOYSA-N	544.633	0.753	5	40	KCBB	
C[C@@H]1OC(=O)C[C@@H](O)C[C@@H](O)CC[C@H](O)[C@@H](O)C[C@@H](O)C[C@]2(O)C[C@H](O)[C@@H](C(=O)O)[C@H](C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)C=CC=CC=CC=CC=CC=CC=C[C@H](C)[C@@H](O)[C@H]1C)O2	2048392505	APKFDSVGJQXUKY-AXUYFIBASA-N	924.091	0.712	5	40	KCBB	biogenic
CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@H](CCCNC(=N)N)C(N)=O	169730874	HLOQKQUWJHEVPU-LVBQAGNWSA-N	977.094	0.597	5	40	KCBB	
C[C@H](NC(=O)CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N(c1ccc([N+](=O)[O-])cc1)[C@@H](Cc1ccccc1)C(N)=O	100060827	YHUKYRGKNPQLRF-WJNSRDFLSA-N	624.651	0.890	5	40	KCBB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCn3cc(Br)c([N+](=O)[O-])n3)[C@H]2SC1	97945258	PETXJVAJYYNLCZ-IAQYHMDHSA-N	518.302	0.246	5	40	KCBB	
C[C@@H]1/C=C/C=C\C=C\C=C\C=C\C=C\C=C\[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](N)[C@@H]2O)C[C@H]2O[C@](O)(C[C@H](O)[C@@H]2C(=O)O)C[C@H](O)C[C@H](O)[C@H](O)CC[C@H](O)C[C@H](O)CC(=O)O[C@H](C)[C@H](C)[C@@H]1O	521205735	APKFDSVGJQXUKY-NCDOEGKKSA-N	924.091	0.712	5	40	KCBB	
COc1ccc([N+](=O)[O-])cc1N(CC(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)S(C)(=O)=O	224450755	FGGWTIYYWWEFEJ-UHFFFAOYSA-N	572.618	0.586	5	40	KCBB	
CC(=O)OC[C@@H]1O[C@@H](OC(C)=O)[C@@H](NC(=O)Nc2cccc([N+](=O)[O-])c2)[C@@H](OC(C)=O)[C@H]1OC(C)=O	5369527	JFNYWIYKYCEBLO-WKWVNEEDSA-N	511.440	0.799	5	40	KCBB	
COC(=O)CCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCSC)C(=O)Nc1ccc([N+](=O)[O-])cc1)C(C)C	150340979	VPECJYHAAXDMGP-TVQWTUMOSA-N	739.849	0.829	5	40	KCBB	
CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCC(=O)O)C(=O)N[C@@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1	71788467	IYHHIHIBYVIDMJ-KZDUYQQSSA-N	550.569	0.053	5	40	KCBB	
CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(C)=O	43569357	VKVDYPHLGLIXAG-VWPQPMDRSA-N	544.517	0.560	5	40	KCBB	
COC(=O)C1=C(N)n2c(s/c(=C\c3ccc([N+](=O)[O-])cc3)c2=O)=C(C(=O)OC)[C@@H]1c1ccc([N+](=O)[O-])cc1	2328244	WQMQKCRXKQHLCT-ZFOVBUMHSA-N	538.494	0.976	5	40	KCBB	
Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C@H]2SC1	102549451	GBABPJGGGUQKCG-IAQYHMDHSA-N	522.481	0.171	5	40	KCBB	
COc1ccc([N+](=O)[O-])cc1N(CC(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1)S(C)(=O)=O	224217038	GFSKWUUQNAFSRG-UHFFFAOYSA-N	530.581	0.815	5	40	KCBB	
COC(=O)[C@@H]1[C@H](O)C[C@@]2(O)C[C@H](O)C[C@H](O)[C@H](O)CC[C@H](O)C[C@H](O)CC(=O)O[C@H](C)[C@H](C)[C@H](O)[C@H](C)C=CC=CC=CC=CC=CC=CC=C[C@H](O[C@@H]3O[C@H](C)[C@H](O)[C@H](N)[C@H]3O)C[C@H]1O2	257101418	UAZIZEMIKKIBCA-HSPNYGRDSA-N	938.118	0.800	5	40	KCBB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)CCn4cc([N+](=O)[O-])cn4)[C@H]3SC2)s1	13959716	PLCHNNNPAYORLH-SWLSCSKDSA-N	511.567	0.872	5	40	KCBB	
O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1	38145705	VFYVBYNTFHBLLQ-UHFFFAOYSA-N	524.577	0.762	5	40	KCBB	
C[C@@H]1C=CC=CC=CC=CC=CC=CC=C[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](N)[C@@H]2O)C[C@H]2O[C@@](O)(C[C@H](O)C[C@H](O)[C@H](O)CC[C@H](O)C[C@H](O)CC(=O)O[C@H](C)[C@H](C)[C@@H]1O)C[C@@H](O)[C@@H]2C(=O)O	254014855	APKFDSVGJQXUKY-KWASIQTDSA-N	924.091	0.712	5	40	KCBB	
CC[C@H](C)[C@H](NC(=O)CNC(=O)c1ccccc1N)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O)C(C)C	299754801	SVDPRCWUGMJJJZ-PLPDKLJWSA-N	928.018	0.591	5	40	KCBB	
C[C@@]1(c2ccccc2)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)C1=O	12905008	VVIRVHRCGGKENW-QFIPXVFZSA-N	501.521	0.895	5	40	KCBB	
Nc1c(C(=O)OCC(=O)Nc2c(Br)cc([N+](=O)[O-])cc2Br)[nH]c(=O)[nH]c1=O	12555514	YZCUZSGZFLHURV-UHFFFAOYSA-N	507.051	0.874	5	40	KCBB	
C[C@]1(c2ccccc2)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)C1=O	12905013	VVIRVHRCGGKENW-JOCHJYFZSA-N	501.521	0.895	5	40	KCBB	
COC(=O)CCC(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCSC)C(=O)Nc1ccc([N+](=O)[O-])cc1)C(C)C	256007236	VPECJYHAAXDMGP-MUCKBHKGSA-N	739.849	0.829	5	40	KCBB	
COC(=O)CCC(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCSC)C(=O)Nc1ccc([N+](=O)[O-])cc1)C(C)C	256007234	VPECJYHAAXDMGP-IMBSWCNGSA-N	739.849	0.829	5	40	KCBB	
CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](NNc2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)[C@@H]1OC(C)=O	104252338	AVJKSUMKQWJJCV-USYVTKNRSA-N	528.427	0.503	5	40	KCBB	
Cn1c(N)c(C(=O)COC(=O)c2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2O)c(=O)n(C)c1=O	102919136	XYONMWTZUKXUOE-UHFFFAOYSA-N	533.475	0.121	5	40	KCBB	
CN1CCN(S(=O)(=O)c2cc3c(c([N+](=O)[O-])c2)-c2c(cc(S(=O)(=O)N4CCN(C)CC4)cc2[N+](=O)[O-])C3=O)CC1	6878826	PHIXWQAZDRXOKO-UHFFFAOYSA-N	594.628	0.587	5	40	KCBB	
Cc1c([N+](=O)[O-])c([N+](=O)[O-])c(CCn2cnc3c(N(CCO)CCO)ncnc32)c([N+](=O)[O-])c1[N+](=O)[O-]	104070574	JHEHHXQYUJIZBA-UHFFFAOYSA-N	521.403	0.801	5	40	KCBB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)CCn4ccc([N+](=O)[O-])n4)[C@@H]3SC2)s1	9355875	BGTMMLCBQQFKOS-WFASDCNBSA-N	511.567	0.872	5	40	KCBB	
CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@@H](NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	13302387	DERWUMPBVVAOCU-ILGAUUFXSA-N	522.463	0.807	5	40	KCBB	
Cn1c(N)c(C(=O)COC(=O)C2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3Cl)CC2)c(=O)n(C)c1=O	103113232	LYRCEJPDXTYWAA-UHFFFAOYSA-N	543.942	0.055	5	40	KCBB	
COC(=O)C1=C(N)n2c(s/c(=C/c3ccc([N+](=O)[O-])cc3)c2=O)=C(C(=O)OC)[C@H]1c1ccc([N+](=O)[O-])cc1	102662837	WQMQKCRXKQHLCT-YTBHAWNYSA-N	538.494	0.976	5	40	KCBB	
COc1nn(CCC(=O)N[C@H]2C(=O)N3C(C(=O)O)=C(CSc4nnc(C)s4)CS[C@H]23)cc1[N+](=O)[O-]	97946084	KIRGIRMPUUOEBZ-BLLLJJGKSA-N	541.593	0.881	5	40	KCBB	
Cn1cc(S(=O)(=O)N2CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc([N+](=O)[O-])c4)cc3O)CC2)cc1C(N)=O	102799111	TWABQGWFFAEDDR-UHFFFAOYSA-N	592.612	0.685	5	40	KCBB	
COCCN(CCOC)C(=O)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1	12528148	IMQBWRLKMPFMCG-UHFFFAOYSA-N	514.601	0.954	5	40	KCBB	
CC(=O)OC[C@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	5187603	DKPBYCZUIMBUTO-SWBPCFCJSA-N	514.396	0.965	5	40	KCBB	
COCCNS(=O)(=O)c1cc2c(c([N+](=O)[O-])c1)-c1c(cc(S(=O)(=O)NCCOC)cc1[N+](=O)[O-])C2=O	100884020	LFFFJXKSXCLFLR-UHFFFAOYSA-N	544.520	0.564	5	40	KCBB	
C[C@@H]1OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@]2(O)C[C@H](O)[C@@H](C(=O)O)[C@](O)(C[C@@H](O[C@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@H]1C)O2	263583545	IZHJKQBJMYDECI-WQHJGNSLSA-N	940.090	0.032	5	40	KCBB	
COc1nn(CCC(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnc(C)s4)CS[C@H]23)cc1[N+](=O)[O-]	97946079	KIRGIRMPUUOEBZ-MLGOLLRUSA-N	541.593	0.881	5	40	KCBB	
CC(=O)OC[C@@H]1O[C@H](NC(=S)Nc2ccccc2[N+](=O)[O-])[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	254506390	ZKTDCXQBMTWBNZ-OMZCGLGVSA-N	527.508	0.964	5	40	KCBB	
COc1ccc(CCNC(=O)C(=O)NC[C@H]2OCCN2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1OC	9600310	DRNUVQXJLYMPLG-HXUWFJFHSA-N	522.536	0.434	5	40	KCBB	
O=C(COC(=O)CNC(=O)c1ccc([N+](=O)[O-])o1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	103069705	VOILCDYQYFOGEM-UHFFFAOYSA-N	530.899	0.774	5	40	KCBB	
CC(C)(CO)NS(=O)(=O)c1cc2c(c([N+](=O)[O-])c1)-c1c(cc(S(=O)(=O)NC(C)(C)CO)cc1[N+](=O)[O-])C2=O	102415387	AAKKZMUYHSQCGW-UHFFFAOYSA-N	572.574	0.813	5	40	KCBB	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCn3cc(Br)c([N+](=O)[O-])n3)[C@@H]2SC1	97945259	PETXJVAJYYNLCZ-ABAIWWIYSA-N	518.302	0.246	5	40	KCBB	
Cc1cc2nc3c(=O)n(Sc4ccc([N+](=O)[O-])cc4)c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C	101512631	DAVQWHNLHAFCCZ-NSHGMRRFSA-N	529.531	0.213	5	40	KCBB	
N=C(N)c1ccc(C(=O)N2CCN(C(=O)c3cc(CN4CCN(C(=N)N)CC4)cc([N+](=O)[O-])c3)CC2)cc1	201055424	SKTVJNLOILHEKO-UHFFFAOYSA-N	521.582	0.488	5	40	KCBB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)CCn4ccc([N+](=O)[O-])n4)[C@H]3SC2)s1	9355872	BGTMMLCBQQFKOS-IUODEOHRSA-N	511.567	0.872	5	40	KCBB	
CC(=O)OC[C@@H]1O[C@H](NC(=S)Nc2ccccc2[N+](=O)[O-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	254506389	ZKTDCXQBMTWBNZ-FSGKZVOOSA-N	527.508	0.964	5	40	KCBB	
Cn1c(N)c(C(=O)COC(=O)c2ccccc2NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c(=O)n(C)c1=O	12599606	VZUZKNMGQUPPTJ-UHFFFAOYSA-N	517.476	0.415	5	40	KCBB	
CC(C)C[C@H](NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc1ccc([N+](=O)[O-])cc1	15721253	ZNKZJCICBFSACN-FHWLQOOXSA-N	506.608	0.796	5	40	KCBB	
CC(=O)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(C)=O	58503133	VKVDYPHLGLIXAG-ONTIZHBOSA-N	544.517	0.560	5	40	KCBB	biogenic
CC(=O)OC[C@@H]1O[C@@H](NC(=S)Nc2ccccc2[N+](=O)[O-])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	101462262	ZKTDCXQBMTWBNZ-VYJAJWGXSA-N	527.508	0.964	5	40	KCBB	
COC(=O)CO[C@@H]1[C@H](NC(=O)c2ccc([N+](=O)[O-])cc2)[C@H](OC(C)=O)O[C@@H](COC(C)=O)[C@H]1OC(C)=O	8386960	UTMQHHNRLNVAFW-ZTPQHHQPSA-N	526.451	0.034	5	40	KCBB	
C[C@@H]1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](N)[C@@H]2O)C[C@H]2O[C@@](O)(C[C@H](O)C[C@H](O)[C@H](O)CC[C@H](O)C[C@H](O)CC(=O)O[C@H](C)[C@H](C)[C@@H]1O)C[C@@H](O)[C@@H]2C(=O)O	257345390	APKFDSVGJQXUKY-IKIUOMKSSA-N	924.091	0.712	5	40	KCBB	
Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C@@H]2SC1	102549456	GBABPJGGGUQKCG-ABAIWWIYSA-N	522.481	0.171	5	40	KCBB	
O=C(O)CN(CC(=O)O)c1ccc([N+](=O)[O-])cc1OCCOc1cc([N+](=O)[O-])ccc1N(CC(=O)O)CC(=O)O	100252708	SOGGMLUAAKBFAV-UHFFFAOYSA-N	566.432	0.912	5	40	KCBB	
CC(=O)OC[C@H]1O[C@@H](NC(=S)Nc2ccccc2[N+](=O)[O-])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	101462264	ZKTDCXQBMTWBNZ-SWBPCFCJSA-N	527.508	0.964	5	40	KCBB	
C[C@@H](C(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O	224484636	ISKHRQHMFNQOFZ-KRWDZBQOSA-N	556.619	0.965	5	40	KCBB	
C[C@H](O[P@](=O)(OC[C@H]1O[C@@H](n2cnc3c(O)nc(N)nc32)[C@H](O)[C@@H]1O)O[P@](=O)(O)OP(=O)(O)O)c1ccccc1[N+](=O)[O-]	1570001173	AZMCJDSNKNSXHV-SFKHOTKRSA-N	672.330	0.770	5	40	KCBB	
O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1	66114428	NEGPXEDLXKZJPT-UHFFFAOYSA-N	544.633	0.753	5	40	KCBB	
C[C@@H]1C=CC=CC=CC=CC=CC=CC=C[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](N)[C@@H]2O)C[C@H]2O[C@@](O)(C[C@H](O)C[C@H](O)[C@H](O)CC[C@H](O)C[C@H](O)CC(=O)O[C@H](C)[C@H](C)[C@@H]1O)C[C@@H](O)[C@H]2C(=O)O	254014872	APKFDSVGJQXUKY-UASWDJSXSA-N	924.091	0.712	5	40	KCBB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)CCn4cc([N+](=O)[O-])cn4)[C@H]3SC2)s1	13959718	PLCHNNNPAYORLH-IUODEOHRSA-N	511.567	0.872	5	40	KCBB	
C[C@H](NC(=O)CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)Nc1ccc([N+](=O)[O-])cc1	71788476	SSKJMHLJNHUFHI-USNOLKROSA-N	605.649	0.012	5	40	KCBB	in-vitro
COC(=O)[C@@H]1[C@H](O)C[C@@]2(O)C[C@H](O)C[C@H](O)[C@H](O)CC[C@H](O)C[C@H](O)CC(=O)O[C@H](C)[C@H](C)[C@H](O)[C@H](C)C=CC=CC=CC=CC=CC=CC=C[C@H](O[C@@H]3O[C@H](C)[C@H](O)[C@@H](N)[C@H]3O)C[C@H]1O2	257101417	UAZIZEMIKKIBCA-CGWSWEEQSA-N	938.118	0.800	5	40	KCBB	
Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C@H]2SC1	102549458	GBABPJGGGUQKCG-XHDPSFHLSA-N	522.481	0.171	5	40	KCBB	
Cc1cc2nc3c(=O)n(Sc4ccc([N+](=O)[O-])cc4)c(=O)nc-3n(C[C@@H](O)[C@@H](O)[C@H](O)CO)c2cc1C	101512637	DAVQWHNLHAFCCZ-QWFCFKBJSA-N	529.531	0.213	5	40	KCBB	
COC(=O)CO[C@@H]1[C@H](NC(=O)c2ccc([N+](=O)[O-])cc2)[C@H](OC(C)=O)O[C@@H](COC(C)=O)[C@@H]1OC(C)=O	8386953	UTMQHHNRLNVAFW-ZKLZULKDSA-N	526.451	0.034	5	40	KCBB	
CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1	71788482	BDVVLNPNJZWEDW-ZLFOXAAKSA-N	576.607	0.539	5	40	KCBB	
O=C1c2cc(S(=O)(=O)N3CCOCC3)cc([N+](=O)[O-])c2-c2c1cc(S(=O)(=O)N1CCOCC1)cc2[N+](=O)[O-]	33353143	LGRAYLDQGWSYND-UHFFFAOYSA-N	568.542	0.756	5	40	KCBB	
NS(=O)(=O)c1ccc(OCCOCCOc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])c([N+](=O)[O-])c1	4016739	BOOYXEBLBZDQLA-UHFFFAOYSA-N	506.471	0.272	5	40	KCBB	
CCOC(=O)C1CCN(C(=O)COC(=O)CNS(=O)(=O)c2ccc(SC)c([N+](=O)[O-])c2)CC1	32691656	JMKFJBUIOSPNNA-UHFFFAOYSA-N	503.555	0.940	5	40	KCBB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)CCn4ccc([N+](=O)[O-])n4)[C@H]3SC2)s1	9355874	BGTMMLCBQQFKOS-SWLSCSKDSA-N	511.567	0.872	5	40	KCBB	
CC(=O)OC[C@@H]1O[C@@H](n2ncc3c(Sc4c([N+](=O)[O-])ncn4C)ncnc32)[C@@H](OC(C)=O)[C@H]1OC(C)=O	5373039	JPWHWZQDFFKRHO-XMDUPGNXSA-N	535.495	0.943	5	40	KCBB	
CC(=O)OC[C@@H]1O[C@@H](n2ncc3c(Sc4c([N+](=O)[O-])ncn4C)ncnc32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	5373048	JPWHWZQDFFKRHO-QCUYGVNKSA-N	535.495	0.943	5	40	KCBB	
CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(C)=O	28818883	VKVDYPHLGLIXAG-SJBKTWHCSA-N	544.517	0.560	5	40	KCBB	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)CCn4ccc([N+](=O)[O-])n4)[C@@H]3SC2)s1	9355873	BGTMMLCBQQFKOS-DOMZBBRYSA-N	511.567	0.872	5	40	KCBB	
NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)Nc1cc2oc3cc(=[N+](CCCS(=O)(=O)O)CCCS(=O)(=O)O)ccc-3nc2c2ccccc12	95612952	YBOZUVODNFSAEL-VMPREFPWSA-O	814.920	0.409	5	40	KCBB	
O=C(Oc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])c1cccc(S(=O)(=O)N2CCOCC2)c1	102928784	UUMFMQNEXNCYSP-UHFFFAOYSA-N	541.560	0.856	5	40	KCBB	
CC(=O)OC[C@@H]1O[C@H](NC(=S)Nc2ccccc2[N+](=O)[O-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	254506392	ZKTDCXQBMTWBNZ-YHDCXSKOSA-N	527.508	0.964	5	40	KCBB	
CC(=O)OC[C@@H]1O[C@H](NC(=S)Nc2ccccc2[N+](=O)[O-])[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	254506391	ZKTDCXQBMTWBNZ-UTBUEMAESA-N	527.508	0.964	5	40	KCBB	
C[C@@H]1C=CC=CC=CC=CC=CC=CC=C[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](N)[C@@H]2O)C[C@H]2O[C@](O)(C[C@H](O)[C@@H]2C(=O)O)C[C@H](O)C[C@H](O)[C@H](O)CC[C@H](O)C[C@H](O)CC(=O)O[C@H](C)[C@H](C)[C@@H]1O	254014822	APKFDSVGJQXUKY-FXKQHYDISA-N	924.091	0.712	5	40	KCBB	
CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(C)=O	102815934	VKVDYPHLGLIXAG-JAXLGGSGSA-N	544.517	0.560	5	40	KCBB	biogenic
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)CCn3cc(Br)c([N+](=O)[O-])n3)[C@H]2SC1	97945260	PETXJVAJYYNLCZ-XHDPSFHLSA-N	518.302	0.246	5	40	KCBB	
N=C(N)NCCC[C@@H](C(=O)NC(=O)[C@@H]1CCCCN1)N(C(=O)[C@H](N)CC1CCC(O)CC1)c1ccc([N+](=O)[O-])cc1	1570007626	OBDOJUIACHJPTH-WZUMBGCGSA-N	574.683	0.613	5	40	KCBB	
C[C@H](NC(=O)CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1	85544462	NXIHRDNJQWUSLK-KMAVCZJNSA-N	682.687	0.971	5	40	KCBB	in-vitro
CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(C)=O	28818887	VKVDYPHLGLIXAG-KCZVDYSFSA-N	544.517	0.560	5	40	KCBB	
Cc1cc2nc3c(=O)n(Sc4ccc([N+](=O)[O-])cc4)c(=O)nc-3n(C[C@H](O)[C@@H](O)[C@@H](O)CO)c2cc1C	227275578	DAVQWHNLHAFCCZ-CMKODMSKSA-N	529.531	0.213	5	40	KCBB	
Cc1c2oc3c(C)ccc(C(=O)NCCN4CCOCC4)c3nc-2c(C(=O)NCCN2CCOCC2)c(N)c1=O	5179279	ISRVDQRNOJRLLN-UHFFFAOYSA-N	552.632	0.616	5	40	KCBB	
COC(=O)CO[C@@H]1[C@H](NC(=O)c2cccc([N+](=O)[O-])c2)[C@H](OC(C)=O)O[C@@H](COC(C)=O)[C@H]1OC(C)=O	102940737	DHGJNXBCZUHMMC-ZTPQHHQPSA-N	526.451	0.034	5	40	KCBB	
C[C@@H]1/C=C/C=C\C=C\C=C\C=C\C=C\C=C\[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](N)[C@@H]2O)C[C@H]2O[C@@](O)(C[C@H](O)C[C@H](O)[C@H](O)CC[C@H](O)C[C@H](O)CC(=O)O[C@H](C)[C@H](C)[C@@H]1O)C[C@@H](O)[C@@H]2C(=O)O	521205717	APKFDSVGJQXUKY-FIHVFBOVSA-N	924.091	0.712	5	40	KCBB	
CSCC[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)OCC(=O)NC(=O)CN1CCCC1=O	12881471	KCNJRKWCLGUVSJ-HNNXBMFYSA-N	514.944	0.908	5	40	KCBB	
CS(=O)(=O)N(CC(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cccc([N+](=O)[O-])c1	224446740	VVJYCPTWLKYIMB-UHFFFAOYSA-N	542.592	0.577	5	40	KCBB	
CCOC(=O)[C@@H](NC(=O)CCC(=O)Nc1ccc(S(N)(=O)=O)cc1)[C@H](O)c1ccc(O)c([N+](=O)[O-])c1	97949582	RMWOBKBRQYCIRT-VQTJNVASSA-N	524.508	0.448	5	40	KCBB	
CC(=O)OC[C@@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	5187608	DKPBYCZUIMBUTO-LJDSDSDDSA-N	514.396	0.965	5	40	KCBB	
O=C(COC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1)N[C@H]1CCS(=O)(=O)C1	103113275	FEVSZNNXZVBFIQ-ZDUSSCGKSA-N	523.973	0.495	5	40	KCBB	
COC(=O)[C@@H]1[C@H](O)C[C@@]2(O)C[C@H](O)C[C@H](O)[C@H](O)CC[C@H](O)C[C@H](O)CC(=O)O[C@H](C)[C@H](C)[C@H](O)[C@H](C)C=CC=CC=CC=CC=CC=CC=C[C@H](O[C@@H]3O[C@H](C)[C@H](O)[C@H](N)[C@@H]3O)C[C@H]1O2	257101419	UAZIZEMIKKIBCA-IFLSQOIASA-N	938.118	0.800	5	40	KCBB	
CN(C)c1ccc(S(=O)(=O)NCC(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)cc1[N+](=O)[O-]	66166659	WOUOQHHGJMANRD-UHFFFAOYSA-N	529.572	0.611	5	40	KCBB	
CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)c1ccccc1N)C(=O)N[C@@H](C)C(=O)NCc1ccc([N+](=O)[O-])cc1	71788366	FKJKLEYKQAMKQQ-BSRJHKFKSA-N	583.646	0.764	5	40	KCBB	
COC(=O)CO[C@@H]1[C@H](NC(=O)c2ccc([N+](=O)[O-])cc2)[C@H](OC(C)=O)O[C@H](COC(C)=O)[C@@H]1OC(C)=O	8386951	UTMQHHNRLNVAFW-XJESJRCUSA-N	526.451	0.034	5	40	KCBB	
COC(=O)CCC(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](CCCCN)C(=O)N[C@@H](CCSC)C(=O)Nc1ccc([N+](=O)[O-])cc1)C(C)C	256007233	VPECJYHAAXDMGP-DFIMXKNXSA-N	739.849	0.829	5	40	KCBB	
C[C@H](O[P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c(O)nc(N)nc32)[C@H](O)[C@@H]1O)O[P@](=O)(O)OP(=O)(O)O)c1ccccc1[N+](=O)[O-]	1570001172	AZMCJDSNKNSXHV-RTBLKEODSA-N	672.330	0.770	5	40	KCBB	
CN(C)S(=O)(=O)CCNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2C[C@@H]3C[C@H](Cn4c3cccc4=O)[C@@H]12	1547138189	ZTRJYOZEISVWFZ-MUCNXURCSA-N	515.592	0.929	5	40	KCBB	
Cc1cc2nc3c(=O)n(Sc4ccc([N+](=O)[O-])cc4)c(=O)nc-3n(C[C@@H](O)[C@H](O)[C@H](O)CO)c2cc1C	101512633	DAVQWHNLHAFCCZ-GGPKGHCWSA-N	529.531	0.213	5	40	KCBB	
O=[N+]([O-])c1ccc2c(c1)OCCOCCOc1cc([N+](=O)[O-])ccc1S(=O)(=O)NCCOCCOCCNS2(=O)=O	4016839	NFLXJKDMFKYSCG-UHFFFAOYSA-N	620.615	0.581	5	40	KCBB	
O=C(COC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	14361471	XOXIKDBICNICMI-UHFFFAOYSA-N	506.493	0.527	5	40	KCBB	
NC(=O)c1nn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2nc3c(nc12)c(C(N)=O)nn3-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	104041072	JOFHREBDEJJGOT-UHFFFAOYSA-N	578.374	0.985	5	40	KCBB	
O=C(O)c1cc(O)c2c(O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc3c(-c3c4cc(C(=O)O)cc(O)c4c(O)c4c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cccc34)c2c1	150339562	QFJIQUOMKJNYLI-VZZBSESQSA-N	862.746	0.543	5	40	KCBB	
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1	71788485	NPMRWZCVKXKVKM-USAWPYOZSA-N	590.634	0.929	5	40	KCBB	
N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1)C(=O)Nc1ccc([N+](=O)[O-])cc1	14950395	KOXMDCXAOGQNDD-FSSWDIPSSA-N	538.609	0.761	5	40	KCBB	
C[C@H](C(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O	224484687	ISKHRQHMFNQOFZ-QGZVFWFLSA-N	556.619	0.965	5	40	KCBB	
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)Nc1ccc([N+](=O)[O-])cc1	150341021	SINNUWCKIZVIJU-KKASSDGMSA-N	726.788	0.239	5	40	KCBB	
CC(=O)OC[C@@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	5187601	DKPBYCZUIMBUTO-VYJAJWGXSA-N	514.396	0.965	5	40	KCBB	in-vitro
C[C@@H]1/C=C/C=C\C=C\C=C\C=C\C=C\C=C\[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](N)[C@@H]2O)C[C@H]2O[C@@](O)(C[C@H](O)C[C@H](O)[C@H](O)CC[C@H](O)C[C@H](O)CC(=O)O[C@H](C)[C@H](C)[C@@H]1O)C[C@@H](O)[C@H]2C(=O)O	521205721	APKFDSVGJQXUKY-JYCFZSSHSA-N	924.091	0.712	5	40	KCBB	
Cc1cc2nc3c(=O)n(Sc4ccc([N+](=O)[O-])cc4)c(=O)nc-3n(C[C@H](O)[C@H](O)[C@@H](O)CO)c2cc1C	227275589	DAVQWHNLHAFCCZ-BJLQDIEVSA-N	529.531	0.213	5	40	KCBB	
CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](NNc2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)[C@@H]1OC(C)=O	104252346	AVJKSUMKQWJJCV-LASHMREHSA-N	528.427	0.503	5	40	KCBB	
CC(=O)O[C@H]1[C@H](OC(C)=O)CO[C@@H](O[C@@H]2CO[C@@H](Oc3ccccc3[N+](=O)[O-])[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H]1OC(C)=O	77311827	NEQWPHZHKFBKPE-FVWBIGPJSA-N	613.525	0.730	5	40	KCBB	in-vitro
N=C(N)NCCC[C@@H](C(=O)NC(=O)[C@H]1CCCCN1)N(C(=O)[C@H](N)CC1CCC(O)CC1)c1ccc([N+](=O)[O-])cc1	1570007640	OBDOJUIACHJPTH-XFUWJMGESA-N	574.683	0.613	5	40	KCBB	
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