smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Cc1c(N[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)cc([N+](=O)[O-])cc1[N+](=O)[O-]	2356856411	CMGFICSLNOXZET-NZEXEKPDSA-N	359.291	-0.977	5	1	FBBF	
Cc1c([N+](=O)[O-])cc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1[N+](=O)[O-]	62237848	YGGQRUODYYKCTL-CLPYTZEMSA-N	359.291	-0.977	5	1	FBBF	in-vitro
Cc1c(N[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)cc([N+](=O)[O-])cc1[N+](=O)[O-]	2356856412	CMGFICSLNOXZET-QNWJLWSRSA-N	359.291	-0.977	5	1	FBBF	
Cc1cc2nc3c(O)nc(=O)n([C@@H]4O[C@H](CO)[C@@H](O)[C@@H]4O)c3nc2cc1C	2356715214	GABBHVWWVWVMCN-YGSHXTJESA-N	374.353	-0.726	5	1	FBBF	
Cc1c(N[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc([N+](=O)[O-])cc1[N+](=O)[O-]	2356856413	CMGFICSLNOXZET-RXGFPQBGSA-N	359.291	-0.977	5	1	FBBF	
Cc1c(N[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc([N+](=O)[O-])cc1[N+](=O)[O-]	2356856410	CMGFICSLNOXZET-KSSYENDESA-N	359.291	-0.977	5	1	FBBF	
NC(=O)c1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)nn1-c1ccc([N+](=O)[O-])cc1	17218104	MVHSDTAZDIRYPT-MQYQWHSLSA-N	364.314	-0.967	5	1	FBBF	
O=C1O[C@@H]2[C@@H](O)CO[C@]2(O)[C@@]1(O)[C@@H](C[N+](=O)[O-])c1ccc(Cl)cc1	29346424	QMKFYBFLRUQGKY-BJUWDHJGSA-N	359.718	-0.564	5	1	FBBF	
O=[N+]([O-])c1cccc2[nH]c([C@@H](O)[C@H](O)[C@H](O)CO)c(N3CCOCC3)c12	587648493	FXRJCLRCKIKRTM-HFBAOOFYSA-N	367.358	-0.340	5	1	FBBF	
NC(=O)c1cc([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)nn1-c1ccc([N+](=O)[O-])cc1	5841898	MVHSDTAZDIRYPT-CRWXNKLISA-N	364.314	-0.967	5	1	FBBF	
CCn1nnc2cc3c(=O)n([C@H](C)Cn4ncnn4)nnc3cc2c1=O	73158147	PZFIPBWIKANIRA-MRVPVSSYSA-N	354.334	-0.836	5	1	FBBF	
O=C(NCCC(F)([N+](=O)[O-])[N+](=O)[O-])NCCC(F)([N+](=O)[O-])[N+](=O)[O-]	73277784	HUASEIIZGIXOQW-UHFFFAOYSA-N	360.186	-0.581	5	1	FBBF	
O=c1cc2oc3ccccc3nc-2cc1N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	34066118	UNVNSLUSIBJBHN-UYTYNIKBSA-N	374.349	-0.495	5	1	FBBF	
CNCCN(C)S(=O)(=O)c1ccc(CONC(N)=O)c([N+](=O)[O-])c1	3920334	KRGLDYNDOKLZTB-UHFFFAOYSA-N	361.380	-0.465	5	1	FBBF	
O=[N+]([O-])c1ccc(C2=NO[C@]3(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)S2)cc1	62178891	YVJHWAMIENOTBZ-HMUNZLOLSA-N	358.328	-0.853	5	1	FBBF	
Cc1c(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc([N+](=O)[O-])cc1[N+](=O)[O-]	62237821	CMGFICSLNOXZET-CKIKVBCHSA-N	359.291	-0.977	5	1	FBBF	in-vitro
Cc1c([N+](=O)[O-])cc(N[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)cc1[N+](=O)[O-]	2356847365	YGGQRUODYYKCTL-NZEXEKPDSA-N	359.291	-0.977	5	1	FBBF	
O=N[C@H](S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc([N+](=O)[O-])cc1	169722141	VLTLFANWGYXBPY-LYUGOTMTSA-N	360.344	-0.107	5	1	FBBF	
Cc1c([N+](=O)[O-])cc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1[N+](=O)[O-]	62237858	YGGQRUODYYKCTL-CKIKVBCHSA-N	359.291	-0.977	5	1	FBBF	in-vitro
Cc1cc2cc3c(=O)[nH]c(=O)cc-3n(C[C@@H](O)[C@@H](O)[C@@H](O)CO)c2cc1C	17063962	FBLKQHCNHSWGPU-SOLBZPMBSA-N	374.393	-0.514	5	1	FBBF	
O=c1c2cc3nnn(C4CC4)c(=O)c3cc2ncn1CCn1ncnn1	59185046	HRBUWUZSNMSASF-UHFFFAOYSA-N	351.330	-0.477	5	1	FBBF	
Cc1cc2nc3c(O)nc(=O)n([C@@H]4O[C@H](CO)[C@H](O)[C@@H]4O)c3nc2cc1C	2356715211	GABBHVWWVWVMCN-QOFRNUMZSA-N	374.353	-0.726	5	1	FBBF	
NC(=O)c1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)nn1-c1ccc([N+](=O)[O-])cc1	299815986	MVHSDTAZDIRYPT-SYQHCUMBSA-N	364.314	-0.967	5	1	FBBF	
Nc1nc(O)c([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)cc1[N+](=O)[O-]	263620573	IUUXEDXPTYNSEU-XLPZGREQSA-N	351.208	-0.422	5	1	FBBF	in-vitro
NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1	5579310	UZKSIVGPWQRGOU-UHFFFAOYSA-N	365.374	-0.106	5	1	FBBF	
Cc1cc2cc3c(=O)[nH]c(=O)cc-3n(C[C@H](O)[C@H](O)[C@@H](O)CO)c2cc1C	17063968	FBLKQHCNHSWGPU-BQFCYCMXSA-N	374.393	-0.514	5	3	FBBF	
O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(c2nnc3nncn3n2)CC1	653827930	ORGKIRURYLFWLR-UHFFFAOYSA-N	355.318	-0.215	5	1	FBBF	
O=N[C@@H](S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc([N+](=O)[O-])cc1	169722140	VLTLFANWGYXBPY-QKFSQAGISA-N	360.344	-0.107	5	1	FBBF	
O=C1O[C@@H]2[C@H](O)CO[C@]2(O)[C@@]1(O)[C@@H](C[N+](=O)[O-])c1ccc(Cl)cc1	254156523	QMKFYBFLRUQGKY-LZFBMIIGSA-N	359.718	-0.564	5	1	FBBF	
Cc1c([N+](=O)[O-])cc(N[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)cc1[N+](=O)[O-]	2356847366	YGGQRUODYYKCTL-QNWJLWSRSA-N	359.291	-0.977	5	1	FBBF	
Cc1cc2nc3c(O)nc(=O)n([C@@H]4O[C@H](CO)[C@H](O)[C@H]4O)c3nc2cc1C	2356715212	GABBHVWWVWVMCN-QZDOHJIMSA-N	374.353	-0.726	5	1	FBBF	
CS(=O)(=O)Nn1c(=O)[nH]c2cc([N+](=O)[O-])c(-n3ccnc3)cc2c1=O	35996436	CSIKZRHFFDICGQ-UHFFFAOYSA-N	366.315	-0.713	5	1	FBBF	in-vitro
C[C@@H](CP(=O)(O)O)NCc1cc([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c12	26504639	YMEWMJNSHVRXBU-LURJTMIESA-N	358.247	-0.220	5	1	FBBF	
Cc1c([N+](=O)[O-])cc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1[N+](=O)[O-]	62237852	YGGQRUODYYKCTL-ZOLYEBIHSA-N	359.291	-0.977	5	1	FBBF	in-vitro
Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@@H]3O[C@H](O)[C@H](O)[C@H]3O)c2cc1C	2356456869	TXUBAQVONCBFAO-VFFTVRQLSA-N	374.353	-0.947	5	1	FBBF	
NC(=O)c1cc([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)nn1-c1ccc([N+](=O)[O-])cc1	299815984	MVHSDTAZDIRYPT-RFGFWPKPSA-N	364.314	-0.967	5	1	FBBF	
Cc1cc2cc3c(=O)[nH]c(=O)cc-3n(C[C@@H](O)[C@H](O)[C@@H](O)CO)c2cc1C	17063967	FBLKQHCNHSWGPU-RYRKJORJSA-N	374.393	-0.514	5	1	FBBF	
C[C@H](Cn1cnnn1)n1nnc2cc3c(=O)n(C4CC4)nnc3cc2c1=O	59185670	MLHQDQWVNCUWHT-MRVPVSSYSA-N	366.345	-0.521	5	1	FBBF	
O=[N+]([O-])c1ccc2c(N3CCOCC3)c([C@@H](O)[C@H](O)[C@H](O)CO)[nH]c2c1	587649069	OZDSVAOHQKIASH-DAXOMENPSA-N	367.358	-0.340	5	1	FBBF	
Cc1c([N+](=O)[O-])cc(N[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1[N+](=O)[O-]	2356847367	YGGQRUODYYKCTL-RXGFPQBGSA-N	359.291	-0.977	5	1	FBBF	
O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H](O)[C@H](O)c1nc2cnnc(O)c2[nH]1	587271681	FFLMMVBPYFKSIU-QWRGUYRKSA-N	360.286	0.000	5	1	FBBF	
NC(=O)c1cc([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)nn1-c1ccc([N+](=O)[O-])cc1	17218107	MVHSDTAZDIRYPT-YIYPIFLZSA-N	364.314	-0.967	5	1	FBBF	
Cc1c(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc([N+](=O)[O-])cc1[N+](=O)[O-]	62237810	CMGFICSLNOXZET-CLPYTZEMSA-N	359.291	-0.977	5	1	FBBF	in-vitro
O=[N+]([O-])c1ccc(OCc2cn([C@H]3CO[C@H](CO)[C@H](O)[C@@H]3O)nn2)cc1	45387085	BFGNTXKTGQEJFP-YJNKXOJESA-N	366.330	-0.581	5	1	FBBF	
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1-c1ccc([N+](=O)[O-])s1	27623343	ABBMFHIWLHUNKT-QXFUBDJGSA-N	355.328	-0.186	5	1	FBBF	
O=C1N=c2ccc(S(=O)(=O)O)cc2=C1NNc1cccc([N+](=O)[O-])c1	200777375	FQWMLMKSMDHBJV-UHFFFAOYSA-N	362.323	-0.274	5	1	FBBF	
O=C(CC[N+](=O)[O-])N[C@@H]1CCN2C(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H]12	2356824376	CHSFEIVEGYNHRN-NFAWXSAZSA-N	360.370	-0.520	5	1	FBBF	
C[N+](C)(C)C[C@H](Cn1cnc2c(N)nc(N)nc21)OCP(=O)(O)O	26980888	RZYZIWWFICZRPO-QMMMGPOBSA-O	360.335	-0.783	5	1	FBBF	
Cc1c([N+](=O)[O-])cc(N[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1[N+](=O)[O-]	2356847364	YGGQRUODYYKCTL-KSSYENDESA-N	359.291	-0.977	5	1	FBBF	
NC(=O)c1cc([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)nn1-c1ccc([N+](=O)[O-])cc1	299815985	MVHSDTAZDIRYPT-RQJABVFESA-N	364.314	-0.967	5	1	FBBF	
O=[N+]([O-])c1ccc(-c2nc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)no2)cc1	35063743	JRCBECXUZMAMAR-RMPHRYRLSA-N	353.287	-0.840	5	1	FBBF	
NC(=O)c1cc([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)nn1-c1ccc([N+](=O)[O-])cc1	5841896	MVHSDTAZDIRYPT-RFQIPJPRSA-N	364.314	-0.967	5	1	FBBF	
COC(=O)c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OC)[C@H]2O)c([N+](=O)[O-])c1	299834881	VUCWRDWPDFEKBG-GEJOOGBSSA-N	373.314	-0.786	5	1	FBBF	biogenic
C[C@H](CP(=O)(O)O)NCc1cc([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c12	26574411	YMEWMJNSHVRXBU-ZCFIWIBFSA-N	358.247	-0.220	5	1	FBBF	
COc1cc(C(=O)[PH](O)(O)CC[C@H](N)C(=O)O)cc([N+](=O)[O-])c1O	169730594	VTLCVNMSKLAHKI-ZETCQYMHSA-N	364.247	-0.184	5	1	FBBF	
O=C1O[C@@H]2[C@H](O)CO[C@]2(O)[C@]1(O)[C@H](C[N+](=O)[O-])c1ccc(Cl)cc1	254156521	QMKFYBFLRUQGKY-AFCCXKIYSA-N	359.718	-0.564	5	1	FBBF	
C[C@H](Cn1ncnn1)n1nnc2cc3c(=O)n(C4CC4)nnc3cc2c1=O	43203526	VGLJBZUIJLJGRZ-MRVPVSSYSA-N	366.345	-0.521	5	1	FBBF	
CN(CCOC(=O)c1nc([N+](=O)[O-])c[nH]1)C(=O)c1nc([N+](=O)[O-])c[nH]1	1857605900	RGDLAYNKKZUHBI-UHFFFAOYSA-N	353.251	-0.122	5	1	FBBF	
O=[N+]([O-])c1ccc(-c2noc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)n2)cc1	62178955	HOUGQVXUHDQKPV-RMPHRYRLSA-N	353.287	-0.840	5	1	FBBF	
CN(CCn1nnc2c(C(N)=O)ncn2c1=O)c1ccc([N+](=O)[O-])cc1	96910813	WNNRXTSTPSMKCV-UHFFFAOYSA-N	358.318	-0.571	5	1	FBBF	
O=[N+]([O-])c1ccc(-c2nnc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)o2)cc1	96903747	ANTWJWSGTAEBRC-RMPHRYRLSA-N	353.287	-0.840	5	1	FBBF	
O=C(O)[C@]1(O)C=C(c2cn(-c3cccc([N+](=O)[O-])c3)nn2)[C@@H](O)[C@H](O)C1	169329864	VCACPDOUGRGMGJ-NFAWXSAZSA-N	362.298	-0.500	5	1	FBBF	
Cc1cc2cc3c(=O)[nH]c(=O)cc-3n(C[C@H](O)[C@@H](O)[C@@H](O)CO)c2cc1C	17063965	FBLKQHCNHSWGPU-XYJFISCASA-N	374.393	-0.514	5	3	FBBF	
O=[N+]([O-])c1c(Nc2ccccc2)ncnc1N[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	26482730	PFRUVWMGGRBAII-SDBHATRESA-N	363.330	-0.021	5	1	FBBF	
Cc1c(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc([N+](=O)[O-])cc1[N+](=O)[O-]	62237816	CMGFICSLNOXZET-QWQWKMKNSA-N	359.291	-0.977	5	1	FBBF	in-vitro
NS(=O)(=O)c1ccc(CCNC(=O)Cn2ccnc2[N+](=O)[O-])cc1	103290173	ZYVDSGFVZXBKLJ-UHFFFAOYSA-N	353.360	-0.202	5	1	FBBF	
O=C1O[C@@H]2[C@@H](O)CO[C@@]2(O)[C@]1(O)[C@@H](C[N+](=O)[O-])c1ccc(Cl)cc1	17220378	QMKFYBFLRUQGKY-CVNCSBKSSA-N	359.718	-0.564	5	1	FBBF	
N=c1[nH]cc2nc([C@@H](O)[C@H](O)C(=O)Nc3ccc([N+](=O)[O-])cc3)nc-2[nH]1	587271815	HRODELLVPVPENN-UWVGGRQHSA-N	359.302	-0.342	5	1	FBBF	
NCc1ccn(-c2cc3c(cc2[N+](=O)[O-])[nH]c(=O)c(=O)n3CC(=O)O)c1	13445029	LUIPVVRVNKNJEK-UHFFFAOYSA-N	359.298	-0.068	5	1	FBBF	
O=C(O)[C@H]1[C@H](O)CCN1Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1[N+](=O)[O-]	27759105	PCDWMDFQRBFIIV-GHMZBOCLSA-N	350.287	-0.856	5	1	FBBF	
Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@@H]3O[C@H](O)[C@@H](O)[C@H]3O)c2cc1C	2356456868	TXUBAQVONCBFAO-SDPXSBNPSA-N	374.353	-0.947	5	1	FBBF	
Cc1c(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc([N+](=O)[O-])cc1[N+](=O)[O-]	62237813	CMGFICSLNOXZET-ZOLYEBIHSA-N	359.291	-0.977	5	1	FBBF	in-vitro
Cc1ccc(N(C)CCn2nnc3c(C(N)=O)ncn3c2=O)cc1[N+](=O)[O-]	96910816	XICUYIQLHXVNCK-UHFFFAOYSA-N	372.345	-0.262	5	1	FBBF	
Cc1c([N+](=O)[O-])cc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1[N+](=O)[O-]	62237855	YGGQRUODYYKCTL-QWQWKMKNSA-N	359.291	-0.977	5	1	FBBF	in-vitro
O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H](O)[C@H](O)c1nc2c(O)ncnc2[nH]1	587272129	KPMDJTWPUCWJRG-UWVGGRQHSA-N	360.286	0.000	5	1	FBBF	
O=[N+]([O-])C(F)(COC(=S)OCC(F)([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]	73295954	WMUNXAZWYPTWDQ-UHFFFAOYSA-N	350.168	-0.342	5	1	FBBF	
O=C1O[C@@H]2[C@@H](O)CO[C@]2(O)[C@@]1(O)[C@H](C[N+](=O)[O-])c1ccc(Cl)cc1	29346428	QMKFYBFLRUQGKY-VGYDOTAVSA-N	359.718	-0.564	5	1	FBBF	
C[C@H](Cn1ncnn1)n1cnc2cc3c(=O)n(CCF)nnc3cc2c1=O	73164826	HEBNXZUKYSYMQP-SECBINFHSA-N	371.336	-0.281	5	1	FBBF	
N[C@]1(C(=O)O)C[C@H](C(=O)O)N(Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C1	29560909	ZRDNPQQWQBBCHI-ZWNOBZJWSA-N	354.275	-0.056	5	1	FBBF	
Cn1cc(NC(=O)Cn2ccnc2[N+](=O)[O-])cc1C(=O)NCCC(=N)N	29409489	KMTBWQUDAWTUPO-UHFFFAOYSA-N	362.350	-0.176	5	1	FBBF	
Nc1ncnc2[nH]c([C@@H](O)[C@H](O)C(=O)Nc3ccc([N+](=O)[O-])cc3)nc12	587273862	WCTIZXWPDAMNNI-UWVGGRQHSA-N	359.302	-0.124	5	1	FBBF	
O=C1O[C@@H]2[C@H](O)CO[C@]2(O)[C@@]1(O)[C@H](C[N+](=O)[O-])c1ccc(Cl)cc1	254156525	QMKFYBFLRUQGKY-XMKDAVRRSA-N	359.718	-0.564	5	1	FBBF	
O=C1O[C@@H]2[C@H](O)CO[C@]2(O)[C@]1(O)[C@@H](C[N+](=O)[O-])c1ccc(Cl)cc1	17220372	QMKFYBFLRUQGKY-AXMVNOCNSA-N	359.718	-0.564	5	1	FBBF	
Cc1cc2nc3c(O)nc(=O)n([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3nc2cc1C	2356715213	GABBHVWWVWVMCN-XNIJJKJLSA-N	374.353	-0.726	5	1	FBBF	
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