smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CCn1cc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)c(C)n1	2804308	BKULEHMWWHAQEA-UHFFFAOYSA-N	443.507	0.815	5	50	ICBA	
CCn1cc(S(=O)(=O)N2CCN(C(=O)CCn3ncc([N+](=O)[O-])c3C)CC2)c(C)n1	2804654	HAEBINNAJIETQB-UHFFFAOYSA-N	439.498	0.548	5	50	ICBA	
Nc1nc(SCc2ccc([N+](=O)[O-])cc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2n1	13154310	BRSNNJIJEZWSBU-YGSHXTJESA-N	434.434	0.221	5	50	ICBA	
Cc1c(S(=O)(=O)N2CCC[C@@H](C(=O)NCCn3cc([N+](=O)[O-])cn3)C2)cnn1C	2732884	PIFSIXRHSZLNIU-CYBMUJFWSA-N	425.471	0.050	5	50	ICBA	
CC1CCC(NS(=O)(=O)c2ccc(N3CC[C@](O)(C(N)=O)C3)c([N+](=O)[O-])c2)CC1	170606540	OXUMOOOUYWCUNV-PWGQDJSOSA-N	426.495	0.878	5	50	ICBA	
CN(C)CCNS(=O)(=O)c1ccc(N2CCC[C@@H]2[C@H]2COCC[C@@H]2O)c([N+](=O)[O-])c1	252569135	WCHVUJVKLUAISP-MDZRGWNJSA-N	442.538	0.801	5	50	ICBA	
Cc1c(S(=O)(=O)N2CCN(C(=O)CCn3cc(Cl)c([N+](=O)[O-])n3)CC2)cnn1C	2731073	XUHRIKYGWUVJBY-UHFFFAOYSA-N	445.889	0.410	5	50	ICBA	
COCCCn1c(=N)c(C(=O)NCCN2CCOCC2)cc2c(=O)n3ccccc3nc21	2508785	NRLWWVNFDWDZDV-UHFFFAOYSA-N	440.504	0.227	5	50	ICBA	
CC1CCC(NS(=O)(=O)c2ccc(N3CC[C@@](O)(C(N)=O)C3)c([N+](=O)[O-])c2)CC1	170606541	OXUMOOOUYWCUNV-KJBLDROHSA-N	426.495	0.878	5	50	ICBA	
Cn1cc(S(=O)(=O)N2CCN(C(=O)CCn3cc(Cl)c([N+](=O)[O-])n3)CC2)cn1	2731357	CCGGLNNJJQWKNN-UHFFFAOYSA-N	431.862	0.101	5	50	ICBA	
O=C(CN1C(=O)c2ccccc2C1=O)NCC(=O)OCC(=O)c1cccc([N+](=O)[O-])c1	2749770	AGJBCVULVQCCCS-UHFFFAOYSA-N	425.353	0.733	5	50	ICBA	
O=C(Cn1cc([N+](=O)[O-])cn1)N=S1(=O)C[C@H]2C[C@@H](CN(C(=O)C[C@H]3CCOC3)C2)C1	1875392523	GUPHPXSZUJCEBL-ILXRZTDVSA-N	439.494	0.691	5	50	ICBA	
CCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1C(=O)N1CC[C@H](CN2CCOCC2)C1	170610321	INWWJXSQJXTRIO-CQSZACIVSA-N	426.495	0.687	5	50	ICBA	
CN(C)CCNS(=O)(=O)c1ccc(N2CCC[C@@H]2[C@@H]2COCC[C@@H]2O)c([N+](=O)[O-])c1	225578220	WCHVUJVKLUAISP-FCEWJHQRSA-N	442.538	0.801	5	50	ICBA	
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	257347913	YTLQCQXGFDPYOV-MTHXSQLBSA-N	435.389	0.939	5	50	ICBA	
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@H]1C=C[C@@]2(C(OC(C)=O)OC(C)=O)O1	101453154	QIBNAKCYMRPWJF-LLKNDRQVSA-N	446.368	0.869	5	50	ICBA	
Nc1nc(SCc2ccc([N+](=O)[O-])cc2)c2ncn([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c2n1	36387493	BRSNNJIJEZWSBU-QOFRNUMZSA-N	434.434	0.221	5	50	ICBA	
COc1cc(/C=C/c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)ccc1OCC(=O)N1CCOCC1	16361364	WJLJKOZQOFYBCU-HWKANZROSA-N	432.389	0.800	5	50	ICBA	
Cc1c(S(=O)(=O)N2CCC[C@H](C(=O)NCCn3cc([N+](=O)[O-])cn3)C2)cnn1C	2732885	PIFSIXRHSZLNIU-ZDUSSCGKSA-N	425.471	0.050	5	50	ICBA	
Cc1cc([N+](=O)[O-])nn1Cc1noc(C(=O)NCCNC(=O)c2ccc3c(c2)OCO3)n1	12446640	SDHMRESUEMOCMB-UHFFFAOYSA-N	443.376	0.420	5	50	ICBA	
COc1ccc(C(=O)NCC(=O)NCC(=O)OCC(=O)c2cccc([N+](=O)[O-])c2)cc1	10000624	PUTDUDUXLLNIRN-UHFFFAOYSA-N	429.385	0.876	5	50	ICBA	
COc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(=O)NCc1ccnc(-n2cncn2)c1	1875335584	WALAZLFPTGVGSJ-UHFFFAOYSA-N	433.406	0.767	5	50	ICBA	
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	19926182	YTLQCQXGFDPYOV-RHQZKXFESA-N	435.389	0.939	5	50	ICBA	
O=C(NCc1ccc(CN2CCOCC2)cc1)c1nc(Cn2cc([N+](=O)[O-])cn2)no1	12429214	TZFHGGRAUOZLCK-UHFFFAOYSA-N	427.421	0.985	5	50	ICBA	
Nc1nc(SCc2ccc([N+](=O)[O-])cc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1	4261942	BRSNNJIJEZWSBU-XNIJJKJLSA-N	434.434	0.221	5	50	ICBA	
Nc1nc(SCc2ccc([N+](=O)[O-])cc2)c2ncn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2n1	2564011	BRSNNJIJEZWSBU-SDPXSBNPSA-N	434.434	0.221	5	50	ICBA	
N=c1c(C(=O)NCc2ccco2)cc2c(=O)n3ccccc3nc2n1CCN1CCOCC1	9184573	ADPLJOMNXXMAJE-UHFFFAOYSA-N	448.483	0.984	5	50	ICBA	
CCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1C(=O)N1CC[C@@H](CN2CCOCC2)C1	170610322	INWWJXSQJXTRIO-AWEZNQCLSA-N	426.495	0.687	5	50	ICBA	
COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3cc[nH]n3)CC2)cc1[N+](=O)[O-]	253420267	VJSZMSJICLKKOD-UHFFFAOYSA-N	431.452	0.022	5	50	ICBA	
COc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3cnn(C)c3)CC2)c([N+](=O)[O-])c1	13960352	ZJPZRARVDGZALT-UHFFFAOYSA-N	438.466	0.282	5	50	ICBA	
O=C(NCc1ccc(CN2CCOCC2)cc1)c1nc(Cn2ccc([N+](=O)[O-])n2)no1	12429215	VTQNWRZTBCXYBK-UHFFFAOYSA-N	427.421	0.985	5	50	ICBA	
Cc1c(S(=O)(=O)N2CCN(C(=O)CCn3ncc([N+](=O)[O-])c3C)CC2)cnn1C	2804607	QKHLSTNOAHYPKH-UHFFFAOYSA-N	425.471	0.065	5	50	ICBA	
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	101453150	QIBNAKCYMRPWJF-BCEDRHLLSA-N	446.368	0.869	5	50	ICBA	
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	257347911	YTLQCQXGFDPYOV-HVMFNXBNSA-N	435.389	0.939	5	50	ICBA	
CN(C)S(=O)(=O)NCCNc1ccc(S(=O)(=O)N2CCCCCC2)cc1[N+](=O)[O-]	239653746	BLBJRWWHSBPLML-UHFFFAOYSA-N	449.555	0.967	5	50	ICBA	
Cc1cc([N+](=O)[O-])nn1Cc1noc(C(=O)NCCNC(=O)Cc2ccc(F)cc2)n1	12446635	SXKMJLNHJKFMRN-UHFFFAOYSA-N	431.384	0.759	5	50	ICBA	
Cn1c(S)nc(O)c(C(c2ccc([N+](=O)[O-])cc2)c2c(O)nc(S)n(C)c2=O)c1=O	16213833	YKHXXVSASURLAK-UHFFFAOYSA-N	449.470	0.951	5	50	ICBA	
O=[N+]([O-])c1ccc(O)c(CSc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1	95869655	UNTSTPIAQOSGHD-LSCFUAHRSA-N	435.418	0.344	5	50	ICBA	
Cc1cccn2c(=O)c3cc(C(=O)NCc4cccnc4)c(=N)n(CCOCCO)c3nc12	2508802	LPURTOKNQMJHIU-UHFFFAOYSA-N	448.483	0.771	5	50	ICBA	
CN(C)CCNS(=O)(=O)c1ccc(N2CCC[C@@H]2[C@H]2COCC[C@H]2O)c([N+](=O)[O-])c1	252569134	WCHVUJVKLUAISP-GPMSIDNRSA-N	442.538	0.801	5	50	ICBA	
CCOC(=O)N1CCN(C(=O)CN(c2cc([N+](=O)[O-])ccc2OC)S(C)(=O)=O)CC1	13896684	XQNVVPUZZMWYKS-UHFFFAOYSA-N	444.466	0.670	5	50	ICBA	
O=[N+]([O-])c1ccc(O)c(CSc2ncnc3c2ncn3[C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c1	95918564	UNTSTPIAQOSGHD-MJFSBKNWSA-N	435.418	0.344	5	50	ICBA	
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCC1)n2C[C@@H](O)COc1ccc([N+](=O)[O-])cc1	828748	DLUNMKUJSGGFBH-CQSZACIVSA-N	444.448	0.762	5	50	ICBA	
O=C(Cn1cc([N+](=O)[O-])cn1)N=S1(=O)C[C@H]2C[C@@H](CN(C(=O)C[C@@H]3CCOC3)C2)C1	1875392524	GUPHPXSZUJCEBL-KKUMJFAQSA-N	439.494	0.691	5	50	ICBA	
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	257347912	YTLQCQXGFDPYOV-ICBNADEASA-N	435.389	0.939	5	50	ICBA	
Cc1c(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)cnn1C	2804088	SOCUCGGUJMKSDR-UHFFFAOYSA-N	429.480	0.332	5	50	ICBA	
O=C(CN1C(=O)c2ccccc2C1=O)NCC(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1	2750507	LXOTZWQQBHEHBE-UHFFFAOYSA-N	425.353	0.733	5	50	ICBA	
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	100377223	QIBNAKCYMRPWJF-KHTYJDQRSA-N	446.368	0.869	5	50	ICBA	
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	101453148	QIBNAKCYMRPWJF-WJCADGGCSA-N	446.368	0.869	5	50	ICBA	
CN(C)CCNS(=O)(=O)c1ccc(N2CCC[C@@H]2[C@@H]2COCC[C@H]2O)c([N+](=O)[O-])c1	252569133	WCHVUJVKLUAISP-FRQCXROJSA-N	442.538	0.801	5	50	ICBA	
CC(=O)OCCn1c(=O)c2ccc3c(=O)n(CCOC(C)=O)c(=O)c4ccc(c1=O)c2c34	3975311	SIJOBQPRDLGSBC-UHFFFAOYSA-N	438.392	0.192	5	50	ICBA	
Nc1nc(SCc2ccc([N+](=O)[O-])cc2)c2ncn([C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)c2n1	4467863	BRSNNJIJEZWSBU-QZDOHJIMSA-N	434.434	0.221	5	50	ICBA	
Cc1cccn2c(=O)c3cc(C(=O)NCc4ccco4)c(=N)n(CCOCCO)c3nc12	100675163	FYEXFOBMGHTSRB-UHFFFAOYSA-N	437.456	0.969	5	50	ICBA	
Cn1ccnc1N1CCN(C(=O)c2cc([N+](=O)[O-])ccc2Sc2nnnn2C)CC1	253418539	SPMSPYUQRGLNSF-UHFFFAOYSA-N	429.466	0.965	5	50	ICBA	
CN(C)NS(=O)(=O)c1ccc2c(c1)oc(=O)c1cc(S(=O)(=O)NN(C)C)ccc12	1122991	JYPQPXPGPYLGIZ-UHFFFAOYSA-N	440.503	0.456	5	50	ICBA	
Cc1cccn2c(=O)c3cc(C(=O)NC[C@@H]4CCCO4)c(=N)n(CCOCCO)c3nc12	16732307	QFDZSQLSNWZUBF-HNNXBMFYSA-N	441.488	0.355	5	50	ICBA	
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	1875271290	VMOSCWRGDFBSSL-OLMNPRSZSA-N	449.439	0.823	5	50	ICBA	
O=C(Cc1ccc([N+](=O)[O-])cc1)NCCNC(=O)c1nc(Cn2cc(Cl)cn2)no1	20457653	QWCONGJTXFCTOC-UHFFFAOYSA-N	433.812	0.965	5	50	ICBA	
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCC1)n2C[C@H](O)COc1ccc([N+](=O)[O-])cc1	828747	DLUNMKUJSGGFBH-AWEZNQCLSA-N	444.448	0.762	5	50	ICBA	
NS(=O)(=O)c1cc2c(c([N+](=O)[O-])c1)-c1c(cc(S(N)(=O)=O)cc1[N+](=O)[O-])C2=O	13305456	LKSORZDZVHAIRT-UHFFFAOYSA-N	428.360	0.009	5	50	ICBA	
Cc1cccn2c(=O)c3cc(C(=O)NC[C@H]4CCCO4)c(=N)n(CCOCCO)c3nc12	100675408	QFDZSQLSNWZUBF-OAHLLOKOSA-N	441.488	0.355	5	50	ICBA	
CCOC(=O)Cn1c(=O)c2ccc3c(=O)n(CC(=O)OCC)c(=O)c4ccc(c1=O)c2c34	32303352	WNKQGFNIIHNGQM-UHFFFAOYSA-N	438.392	0.192	5	50	ICBA	in-vitro
CC(=O)N1C[C@@H]2CN(c3ccc(S(=O)(=O)NCCN(C)C)cc3[N+](=O)[O-])C[C@@H]2C1	1875315114	IZXVQQXTAHKGGL-GASCZTMLSA-N	425.511	0.349	5	50	ICBA