smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CCn1ncc([N+](=O)[O-])c1C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@@H]12	17103253	JDOUQAGLGRDQJU-BONVTDFDSA-N	439.406	-0.274	5	50	IBBA	
COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3oc2cc1O	238769052	INBSFHNHCNZEOY-PQSJUMPYSA-N	436.369	-0.414	5	50	IBBA	biogenic,in-vitro
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)Cn3cc([N+](=O)[O-])c(C)n3)[C@H]2SC1	8815653	AFNCFCBCZJEUGI-SWLSCSKDSA-N	439.406	-0.599	5	50	IBBA	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)c3nn(C)cc3[N+](=O)[O-])[C@H]2SC1	13958067	ZDWFTVRPWIBGJK-IINYFYTJSA-N	425.379	-0.756	5	50	IBBA	
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCOCC1)n2C[C@@H](O)COc1ccc([N+](=O)[O-])cc1	8816612	TVUNDGKHELDVMJ-CYBMUJFWSA-N	446.420	-0.392	5	50	IBBA	
c1cc(OC[C@H]2C[N+]34CCO[B-]3(OCC4)O2)ccc1OC[C@H]1C[N+]23CCO[B-]2(OCC3)O1	195779246	JYCZWIYMEJLJEQ-WLNXJYAXSA-N	448.090	-0.133	5	50	IBBA	
CCn1ncc([N+](=O)[O-])c1C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@@H]12	17103255	JDOUQAGLGRDQJU-BMIGLBTASA-N	439.406	-0.274	5	50	IBBA	
O=C(CN1CCN(C(=O)CNS(=O)(=O)c2ccccc2[N+](=O)[O-])CC1)NC1CC1	253423152	QOHMJIZDBAESHS-UHFFFAOYSA-N	425.467	-0.704	5	50	IBBA	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)c3c([N+](=O)[O-])cnn3C)[C@@H]2SC1	17094363	QQNBIYUPLJMAJH-XPTSAGLGSA-N	425.379	-0.756	5	50	IBBA	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3nn(C)cc3[N+](=O)[O-])[C@H]2SC1	13958071	ZDWFTVRPWIBGJK-QMTHXVAHSA-N	425.379	-0.756	5	50	IBBA	
CN1C(=O)NC(=O)[C@]2(Cc3cc([N+](=O)[O-])c(N4CCOCC4)cc3N3CCOC[C@@H]32)C1=O	6287830	IIAROGNFJBISAY-OXQOHEQNSA-N	445.432	-0.113	5	50	IBBA	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3c([N+](=O)[O-])cnn3C)[C@@H]2SC1	17094365	QQNBIYUPLJMAJH-OTYXRUKQSA-N	425.379	-0.756	5	50	IBBA	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3nn(C)c(C)c3[N+](=O)[O-])[C@H]2SC1	13640385	KMWRGWSHLZMDRA-MEBBXXQBSA-N	439.406	-0.448	5	50	IBBA	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3nn(C)c(C)c3[N+](=O)[O-])[C@@H]2SC1	13640383	KMWRGWSHLZMDRA-BMIGLBTASA-N	439.406	-0.448	5	50	IBBA	
CN1C(=O)NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])c(N4CCOCC4)cc3N3CCOC[C@H]32)C1=O	230020765	IIAROGNFJBISAY-JXFKEZNVSA-N	445.432	-0.113	5	50	IBBA	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cn3cc([N+](=O)[O-])c(C)n3)[C@@H]2SC1	8815656	AFNCFCBCZJEUGI-DOMZBBRYSA-N	439.406	-0.599	5	50	IBBA	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@H](C)n3cc([N+](=O)[O-])cn3)[C@@H]2SC1	12650160	AJGSPZCTZVQHKB-AKNJWJSBSA-N	439.406	-0.346	5	50	IBBA	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)c3nn(C)c(C)c3[N+](=O)[O-])[C@@H]2SC1	13640379	KMWRGWSHLZMDRA-BONVTDFDSA-N	439.406	-0.448	5	50	IBBA	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)c3c([N+](=O)[O-])cnn3C)[C@H]2SC1	17094364	QQNBIYUPLJMAJH-LKFCYVNXSA-N	425.379	-0.756	5	50	IBBA	
c1cc(OC[C@@H]2C[N+]34CCO[B-]3(OCC4)O2)ccc1OC[C@@H]1C[N+]23CCO[B-]2(OCC3)O1	195779245	JYCZWIYMEJLJEQ-ROUFTNMHSA-N	448.090	-0.133	5	50	IBBA	
N[C@@H](CCC(=O)N[C@H](CSCc1ccc([N+](=O)[O-])cc1)C(=O)NCC(=O)O)C(=O)O	3874915	OAWORKDPTSAMBZ-QWHCGFSZSA-N	442.450	-0.294	5	50	IBBA	in-vivo
CN(C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO)C(=O)COc1ccc2c(c1)oc(=O)c1ccccc12	248036302	UVCZLFMXOLRPFX-JWWGGVBKSA-N	447.440	-0.781	5	50	IBBA	biogenic
N[C@H](CCC(=O)N[C@@H](CSCc1ccc([N+](=O)[O-])cc1)C(=O)NCC(=O)O)C(=O)O	3874916	OAWORKDPTSAMBZ-OLZOCXBDSA-N	442.450	-0.294	5	50	IBBA	
Cn1c(=O)c2c(ncn2CC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)n(C)c1=O	9089219	BGZYPADYURYJQJ-UHFFFAOYSA-N	427.421	-0.309	5	50	IBBA	biogenic
N[C@H](CCC(=O)N[C@H](CSCc1ccc([N+](=O)[O-])cc1)C(=O)NCC(=O)O)C(=O)O	3874917	OAWORKDPTSAMBZ-CHWSQXEVSA-N	442.450	-0.294	5	50	IBBA	
CN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CC(=O)c2cccc([N+](=O)[O-])c2)CC1	12427885	XFDGMNOQLVFOFP-UHFFFAOYSA-N	441.448	-0.023	5	50	IBBA	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)Cn3cc([N+](=O)[O-])c(C)n3)[C@@H]2SC1	8815655	AFNCFCBCZJEUGI-WFASDCNBSA-N	439.406	-0.599	5	50	IBBA	
CN(C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)C(=O)COc1ccc2c(c1)oc(=O)c1ccccc12	248036297	UVCZLFMXOLRPFX-IDPBPBMLSA-N	447.440	-0.781	5	50	IBBA	biogenic
N[C@@H](CCC(=O)N[C@@H](CSCc1ccc([N+](=O)[O-])cc1)C(=O)NCC(=O)O)C(=O)O	3874914	OAWORKDPTSAMBZ-STQMWFEESA-N	442.450	-0.294	5	50	IBBA	in-vivo
CN1C(=O)NC(=O)[C@]2(Cc3cc([N+](=O)[O-])c(N4CCOCC4)cc3N3CCOC[C@H]32)C1=O	230020772	IIAROGNFJBISAY-OXJNMPFZSA-N	445.432	-0.113	5	50	IBBA	
CN1C(=O)NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])c(N4CCOCC4)cc3N3CCOC[C@@H]32)C1=O	6287834	IIAROGNFJBISAY-UZLBHIALSA-N	445.432	-0.113	5	50	IBBA	
CCn1ncc([N+](=O)[O-])c1C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12	17103258	JDOUQAGLGRDQJU-MEBBXXQBSA-N	439.406	-0.274	5	50	IBBA	
CN(C)CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccc([N+](=O)[O-])cc1	2312875	IJADZSGJJYPMCM-ZDUSSCGKSA-N	447.452	-0.255	5	50	IBBA	biogenic
N=c1nc2c(ncn2C2CN(C(=O)CNC(=O)Nc3cccc([N+](=O)[O-])c3)C2)c(N)[nH]1	1875353464	TZGPCDFYDQCCJZ-UHFFFAOYSA-N	426.397	-0.066	5	50	IBBA	
COc1cc(O)c2c(=O)c3c(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)ccc(O)c3oc2c1	61948691	XMVBNLMKPMPWAX-DZUHBENNSA-N	436.369	-0.455	5	50	IBBA	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3nn(C)cc3[N+](=O)[O-])[C@@H]2SC1	13958069	ZDWFTVRPWIBGJK-YGRLFVJLSA-N	425.379	-0.756	5	50	IBBA	
O=c1oc2cc(S(=O)(=O)NCCO)ccc2c2ccc(S(=O)(=O)NCCO)cc12	2716154	WLEVQMROVQRLRF-UHFFFAOYSA-N	442.471	-0.513	5	50	IBBA	
COc1cc(O)c2c(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc(O)c3oc2c1	4098548	XMVBNLMKPMPWAX-DIKOWXHZSA-N	436.369	-0.455	5	50	IBBA	biogenic,in-vitro
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)c3nn(C)c(C)c3[N+](=O)[O-])[C@H]2SC1	13640381	KMWRGWSHLZMDRA-ZUZCIYMTSA-N	439.406	-0.448	5	50	IBBA	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@H](C)n3cc([N+](=O)[O-])cn3)[C@H]2SC1	8715753	AJGSPZCTZVQHKB-JFXJWUOYSA-N	439.406	-0.346	5	50	IBBA	
CN(C)CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccc([N+](=O)[O-])cc1	1811667	IJADZSGJJYPMCM-CYBMUJFWSA-N	447.452	-0.255	5	50	IBBA	biogenic
c1cc(OC[C@H]2C[N+]34CCO[B-]3(OCC4)O2)ccc1OC[C@@H]1C[N+]23CCO[B-]2(OCC3)O1	195779242	JYCZWIYMEJLJEQ-DULNRSHKSA-N	448.090	-0.133	5	50	IBBA	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@@H](C)n3cc([N+](=O)[O-])cn3)[C@H]2SC1	8715754	AJGSPZCTZVQHKB-QRPAFPMESA-N	439.406	-0.346	5	50	IBBA	
COc1cc(O)c2c(=O)c3c(O[C@@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)ccc(O)c3oc2c1	257622993	XMVBNLMKPMPWAX-NJNVHQAYSA-N	436.369	-0.455	5	50	IBBA	
Cc1cn([C@@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)n(CC(=O)N2CCc3cc([N+](=O)[O-])ccc32)c1=O	222029715	KDYNXFOYFUUNCV-NUJGCVRESA-N	446.416	-0.543	5	50	IBBA	
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCOCC1)n2C[C@H](O)COc1ccc([N+](=O)[O-])cc1	8816611	TVUNDGKHELDVMJ-ZDUSSCGKSA-N	446.420	-0.392	5	50	IBBA	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@@H](C)n3cc([N+](=O)[O-])cn3)[C@@H]2SC1	12650163	AJGSPZCTZVQHKB-NVNFVWPKSA-N	439.406	-0.346	5	50	IBBA	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3c([N+](=O)[O-])cnn3C)[C@H]2SC1	17094366	QQNBIYUPLJMAJH-YMTOWFKASA-N	425.379	-0.756	5	50	IBBA	
CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CC(=O)c2ccc([N+](=O)[O-])cc2)CC1	5313286	PLEFCPSBYKPRMV-UHFFFAOYSA-N	427.421	-0.034	5	50	IBBA	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)c3nn(C)cc3[N+](=O)[O-])[C@@H]2SC1	13958065	ZDWFTVRPWIBGJK-HZMBPMFUSA-N	425.379	-0.756	5	50	IBBA	
CCn1ncc([N+](=O)[O-])c1C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12	17103257	JDOUQAGLGRDQJU-ZUZCIYMTSA-N	439.406	-0.274	5	50	IBBA	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cn3cc([N+](=O)[O-])c(C)n3)[C@H]2SC1	8815654	AFNCFCBCZJEUGI-IUODEOHRSA-N	439.406	-0.599	5	50	IBBA