smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
COC(=O)c1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]	328579522	NDQSHPHENRIJJY-UHFFFAOYSA-N	260.227	0.029	5	30	CCBC	
Cn1c(=O)n(C)c2c([N+](=O)[O-])c(F)c([N+](=O)[O-])cc21	216718264	BOALPRNJEBLOPB-UHFFFAOYSA-N	270.176	0.833	5	30	CCBC	
C#Cc1ccc2cc3c(=O)n(C)c(=O)n(C)c3nc2c1	88259	DCNLPCNPVANBBT-UHFFFAOYSA-N	265.272	0.767	5	30	CCBC	
O=C(NC(=O)N1CCOCC1)c1csc([N+](=O)[O-])c1	143351	CJUHRBBNUFDSMB-UHFFFAOYSA-N	285.281	0.838	5	30	CCBC	
O=C(O)c1c2c(cc([N+](=O)[O-])c1[N+](=O)[O-])OCCO2	74942219	KTGMPWDZMLQBHX-UHFFFAOYSA-N	270.153	0.972	5	30	CCBC	
COc1ccc(S(=O)(=O)CCO)cc1[N+](=O)[O-]	6018701	XIPJCKZGPTYNFJ-UHFFFAOYSA-N	261.255	0.369	5	30	CCBC	
C[C@H](CC(=O)O)CC(=O)O[C@@H](CC(=O)O)C[N+](C)(C)C	6036096	HFCPFJNSBPQJDP-ZJUUUORDSA-O	290.336	0.580	5	30	CCBC	endogenous,in-man
COc1ccc([N+](=O)[O-])c(N2CCC(C(N)=O)CC2)n1	19925016	IXMYLJSZROHNPP-UHFFFAOYSA-N	280.284	0.700	5	30	CCBC	
Cn1c(=O)nc2n(C)c3ccc(F)cc3nc-2c1=O	5161537	PKSWVIVQJNQKQE-UHFFFAOYSA-N	260.228	0.271	5	30	CCBC	
CCS(=O)(=O)CCn1c(C)nc([N+](=O)[O-])c1O	5114912	ZJWKRPPNTALLIT-UHFFFAOYSA-N	263.275	0.240	5	30	CCBC	
CC(C)NS(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1	33611132	PWONTUXZZVKGDR-UHFFFAOYSA-N	260.271	0.987	5	30	CCBC	
COc1ccc([N+](=O)[O-])c(-c2c[nH]c(=O)[nH]c2=O)c1	44138655	LXXWQPXSLYWQMP-UHFFFAOYSA-N	263.209	0.647	5	30	CCBC	
CC(C)NC(=O)N[C@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1	33611006	JPSUYHCCZCEGKQ-NEPJUHHUSA-N	297.311	0.697	5	30	CCBC	
O=C(O)[C@@H]1C[C@@H](O)CN1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	17429369	GRVQMGMRXCLMCI-XCBNKYQSSA-N	297.223	0.527	5	30	CCBC	
C[C@@H](CC(=O)O)CC(=O)O[C@@H](CC(=O)O)C[N+](C)(C)C	6020362	HFCPFJNSBPQJDP-UWVGGRQHSA-O	290.336	0.580	5	30	CCBC	endogenous,in-man
C[N+](C)(C)COC(=O)CCCCC(=O)OC[N+](C)(C)C	1998242	AHGVFHQZICHNRU-UHFFFAOYSA-N	290.404	0.961	5	30	CCBC	
NCCOCCOCCOc1ccc([N+](=O)[O-])cc1	1774020982	HPLAMUBISOGQCC-UHFFFAOYSA-N	270.285	0.966	5	30	CCBC	
CCOC(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1	34396891	BTELZCMNUQBOJV-GHMZBOCLSA-N	284.268	0.735	5	30	CCBC	
O=C(O)CS(=O)(=O)Nc1ccc(F)c([N+](=O)[O-])c1	36983658	VFZPNUBIVXEULE-UHFFFAOYSA-N	278.217	0.560	5	30	CCBC	
COc1ccc2nc3c(cc2c1)c(=O)n(C)c(=O)n3C	162798	SWZPGQRUTSKGBI-UHFFFAOYSA-N	271.276	0.794	5	30	CCBC	
CON=C[C@@H]([N+](=O)[O-])S(=O)(=O)c1ccccc1	256124577	RJLRCVURCBLCCY-VIFPVBQESA-N	258.255	0.695	5	30	CCBC	
C[N+](C)(CCO)Cc1ccc(C[N+](C)(C)CCO)cc1	5764713	VHVWDMGXVHWSEE-UHFFFAOYSA-N	282.428	0.824	5	30	CCBC	
CCOC(=O)N[C@@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1	38644932	BTELZCMNUQBOJV-QWRGUYRKSA-N	284.268	0.735	5	30	CCBC	
Cc1cc([N+](=O)[O-])cc(S(=O)(=O)NCCO)c1C	6069961	MIBWEBONCRNTAY-UHFFFAOYSA-N	274.298	0.482	5	30	CCBC	
CCc1ncc([N+](=O)[O-])n1CCNC(=S)OC	2117	BDRFWSJMVOBAHR-UHFFFAOYSA-N	258.303	0.875	5	30	CCBC	in-man
COc1cc([N+](=O)[O-])c(NCCO)c([N+](=O)[O-])c1	96346904	DRGWFGDFEXFERK-UHFFFAOYSA-N	257.202	0.916	5	30	CCBC	
Cc1nn(C)c(NCCCN2CCOCC2)c1[N+](=O)[O-]	19834632	UZWQLPGLCXYHCE-UHFFFAOYSA-N	283.332	0.771	5	30	CCBC	
CN1C(=O)[C@H](Cc2ccc([N+](=O)[O-])cc2)NC1=S	4365040	YLJLGINNNQCSMD-VIFPVBQESA-N	265.294	0.852	5	30	CCBC	
CC(C)NC(=O)N[C@@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1	33611005	JPSUYHCCZCEGKQ-RYUDHWBXSA-N	297.311	0.697	5	30	CCBC	
CCOC(=O)N[C@@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1	38644929	BTELZCMNUQBOJV-WDEREUQCSA-N	284.268	0.735	5	30	CCBC	
NC(=O)c1cc([N+](=O)[O-])ccc1N1CCC[C@H](C(=O)O)C1	19504140	HXVMYUIHZUIKBK-QMMMGPOBSA-N	293.279	0.995	5	30	CCBC	
Cn1c(=O)c2cc3cc(F)ccc3nc2n(C)c1=O	86112	FCRGWZNNBKIHKT-UHFFFAOYSA-N	259.240	0.925	5	30	CCBC	
COc1ncc([N+](=O)[O-])cc1B(O)OC(C)(C)C(C)(C)O	604934451	UGSWTTKBYKEJAQ-UHFFFAOYSA-N	298.104	0.252	5	30	CCBC	
Cn1cnc([N+](=O)[O-])c1N1CCC(C(N)=O)CC1	4302268	LMOYCQUJCWSVCN-UHFFFAOYSA-N	253.262	0.030	5	30	CCBC	
O=C(Nc1c(O)cccc1[N+](=O)[O-])[C@@H]1CCCN1	39073142	BUTNHYVHZIHMDJ-ZETCQYMHSA-N	251.242	0.991	5	30	CCBC	
CCC(CN1CCOCC1)(CN1CCOCC1)[N+](=O)[O-]	31284468	XPGDDCOXMUFUCB-UHFFFAOYSA-N	287.360	0.076	5	30	CCBC	in-vitro
Nc1cc(Br)c(S(N)(=O)=O)cc1[N+](=O)[O-]	72266405	XDUZLYUBCCHEQD-UHFFFAOYSA-N	296.102	0.587	5	30	CCBC	in-vitro
C[C@H]1CN(C(=O)c2cnn(C)c2[N+](=O)[O-])C[C@@H](C)O1	13466003	KXFIZCLANBNOOB-OCAPTIKFSA-N	268.273	0.578	5	30	CCBC	
COc1ccc(NS(=O)(=O)CC(=O)O)cc1[N+](=O)[O-]	35565136	WPZJJAGHKIREHR-UHFFFAOYSA-N	290.253	0.430	5	30	CCBC	
C[C@@H]1CN(C(=O)c2cnn(C)c2[N+](=O)[O-])C[C@@H](C)O1	166088	KXFIZCLANBNOOB-HTQZYQBOSA-N	268.273	0.578	5	30	CCBC	
COC[C@H](O)Cn1cc(Br)nc1[N+](=O)[O-]	5115664	LCTAABLXXZRHCO-RXMQYKEDSA-N	280.078	0.561	5	30	CCBC	
COC(=O)[C@H]1COCCN1c1ccc([N+](=O)[O-])cc1	132498455	XOTNXOYHSMPUMV-LLVKDONJSA-N	266.253	0.973	5	30	CCBC	
CC(=O)OC[C@@H](N)C(=O)OCc1ccc([N+](=O)[O-])cc1	888086604	NJILEBGHKGZBKX-LLVKDONJSA-N	282.252	0.528	5	30	CCBC	
CC(C)(O)C(C)(C)OB(O)c1cc(F)cc([N+](=O)[O-])c1	2265362200	DIJDSUTYIFOYGQ-UHFFFAOYSA-N	285.080	0.988	5	30	CCBC	
COC(=O)[C@@H]1COCCN1c1ccc([N+](=O)[O-])cc1	132498217	XOTNXOYHSMPUMV-NSHDSACASA-N	266.253	0.973	5	30	CCBC	
Nc1cc(Cl)c(NC[C@@H](O)CO)cc1[N+](=O)[O-]	34022056	YFKNIPGAJBJZQT-RXMQYKEDSA-N	261.665	0.596	5	30	CCBC	
C[C@H]1CN(C(=O)c2cnn(C)c2[N+](=O)[O-])C[C@H](C)O1	166090	KXFIZCLANBNOOB-YUMQZZPRSA-N	268.273	0.578	5	30	CCBC	
COC(=O)[C@@H]1[C@@H](C[N+](=O)[O-])C(C)(C)N([O])C1(C)C	100387491	BIXMQWQHWAPHJD-SFYZADRCSA-N	259.282	0.887	5	30	CCBC	
COC(=O)C(C(=O)OC)c1ccc(C=O)cc1[N+](=O)[O-]	575440683	MDQSTKKDBDNNMG-UHFFFAOYSA-N	281.220	0.837	5	30	CCBC	
COc1cccc(C=c2sc(=C[N+](=O)[O-])n(C)c2=O)c1	2265279183	BVYBFSGNJVDVFR-UHFFFAOYSA-N	292.316	0.299	5	30	CCBC	
CNc1ccc(N(C)C[C@@H](O)CO)cc1[N+](=O)[O-]	113143643	ZYOJRYOHGSVALD-SECBINFHSA-N	255.274	0.426	5	30	CCBC	
O=[N+]([O-])C[C@@H]1CO[C@@H](OCc2ccccc2)[C@H](O)[C@H]1O	22050427	POWXZODMVVLAHO-YVECIDJPSA-N	283.280	0.174	5	30	CCBC	
CN(CCO)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	100292180	MFDCUBBXIGBTPD-UHFFFAOYSA-N	286.200	0.840	5	30	CCBC	
C=C(C)C(=O)OCC[N+](C)(C)CCN1CCNC1=O	141982860	AZRLIXQLCMDKGB-UHFFFAOYSA-O	270.353	0.207	5	30	CCBC	
O=[N+]([O-])C[C@@H]1CO[C@@H](OCc2ccccc2)[C@@H](O)[C@@H]1O	34396866	POWXZODMVVLAHO-FVCCEPFGSA-N	283.280	0.174	5	30	CCBC	in-vitro
CC(=O)Nc1ccc(S(=O)(=O)C[N+](=O)[O-])cc1	100375646	HFIYZGPASHUIQL-UHFFFAOYSA-N	258.255	0.653	5	30	CCBC	
COc1ccc(B(O)OC(C)(C)C(C)(C)O)c([N+](=O)[O-])c1	200329000	CMBHZHRSWGRGMP-UHFFFAOYSA-N	297.116	0.857	5	30	CCBC	
O=[N+]([O-])c1cc[n+]([O-])c(I)c1	22005283	WMOFVGHJFATLBK-UHFFFAOYSA-N	265.994	0.833	5	30	CCBC	
O=[N+]([O-])C[C@@H]1CO[C@@H](OCc2ccccc2)[C@@H](O)[C@H]1O	44962926	POWXZODMVVLAHO-MROQNXINSA-N	283.280	0.174	5	30	CCBC	
Cc1ncc([N+](=O)[O-])n1CC(=O)Nc1ncccn1	27642648	MQUZLYQZDPJNEZ-UHFFFAOYSA-N	262.229	0.528	5	30	CCBC	
COC[C@@H](O)Cn1cc(Br)nc1[N+](=O)[O-]	5115676	LCTAABLXXZRHCO-YFKPBYRVSA-N	280.078	0.561	5	30	CCBC	
CC(=O)Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)O	5160816	JPLLWZUYSWNRLC-UHFFFAOYSA-N	260.227	0.800	5	30	CCBC	
CON=C[C@H]([N+](=O)[O-])S(=O)(=O)c1ccccc1	256124576	RJLRCVURCBLCCY-SECBINFHSA-N	258.255	0.695	5	30	CCBC	
COc1cc([C@@H](N)C(N)=O)c([N+](=O)[O-])cc1OC	72232789	IUQHURRVZBGBOH-SECBINFHSA-N	255.230	0.097	5	30	CCBC	
NC(=O)c1cc([N+](=O)[O-])ccc1N1CCC[C@@H](C(=O)O)C1	19504139	HXVMYUIHZUIKBK-MRVPVSSYSA-N	293.279	0.995	5	30	CCBC	
CNc1ccc(N(C)C[C@H](O)CO)cc1[N+](=O)[O-]	113143646	ZYOJRYOHGSVALD-VIFPVBQESA-N	255.274	0.426	5	30	CCBC	
CCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1C(=O)O	96034516	MNYMYPVZXNUXCR-UHFFFAOYSA-N	274.254	0.591	5	30	CCBC	
COc1cc([C@H](N)C(N)=O)c([N+](=O)[O-])cc1OC	72232788	IUQHURRVZBGBOH-VIFPVBQESA-N	255.230	0.097	5	30	CCBC	
NC(=O)NCCC[C@H](N)C(=O)Nc1ccc([N+](=O)[O-])cc1	15657789	SBLHQDUVHFPPFU-JTQLQIEISA-N	295.299	0.309	5	30	CCBC	
CCOC(=O)CN1CCN(c2ccc([N+](=O)[O-])cn2)CC1	4324438	HFSXLOQAOHKFLL-UHFFFAOYSA-N	294.311	0.675	5	30	CCBC	
O=C(O)c1nc(=O)n(-c2ccc([N+](=O)[O-])cc2)[nH]1	6536415	OLHLUDVVQUCJEO-UHFFFAOYSA-N	250.170	0.167	5	30	CCBC	
CCN(CCO)c1ccc(NCCO)c([N+](=O)[O-])c1	38294995	SSRBPSAPLFYFAX-UHFFFAOYSA-N	269.301	0.818	5	30	CCBC	
CC(C)(O)C(C)(C)OB(O)c1ccc(O)c([N+](=O)[O-])c1	200328554	JCGVTJARDVAUJR-UHFFFAOYSA-N	283.089	0.554	5	30	CCBC	
O=[N+]([O-])c1ccc(/C=C/c2cnc(N(CO)CO)nn2)o1	4215652	RQWQIVXLPCFXCO-OWOJBTEDSA-N	293.239	0.249	5	30	CCBC	in-man
O=[N+]([O-])C[C@@H]1CO[C@@H](OCc2ccccc2)[C@H](O)[C@@H]1O	22050422	POWXZODMVVLAHO-FDYHWXHSSA-N	283.280	0.174	5	30	CCBC	in-vitro
CC(C)NC(=O)N[C@@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1	33611007	JPSUYHCCZCEGKQ-NWDGAFQWSA-N	297.311	0.697	5	30	CCBC	
Nc1cc(Cl)c(NC[C@H](O)CO)cc1[N+](=O)[O-]	34022055	YFKNIPGAJBJZQT-YFKPBYRVSA-N	261.665	0.596	5	30	CCBC	
COC(=O)c1nn(-c2ccc([N+](=O)[O-])cc2)c(=O)[nH]1	15444111	YPMBLBFIKZJWNS-UHFFFAOYSA-N	264.197	0.255	5	30	CCBC	
O=C(NC(=O)N1CCOCC1)c1ccc([N+](=O)[O-])s1	76178	SYTXEEZQQYJVMU-UHFFFAOYSA-N	285.281	0.838	5	30	CCBC	
C[N+](C)(CCO)c1ccc([N+](C)(C)CCO)cc1	38633829	IDLKLNLFMVCHJF-UHFFFAOYSA-N	254.374	0.805	5	30	CCBC	
O=[N+]([O-])C[C@H]1CO[C@@H](OCc2ccccc2)[C@@H](O)[C@@H]1O	44167612	POWXZODMVVLAHO-QNWHQSFQSA-N	283.280	0.174	5	30	CCBC	in-vitro
CCOC(=O)C(=O)Cc1cc(C)ncc1[N+](=O)[O-]	118048144	YUQFHVMIFMXXDW-UHFFFAOYSA-N	252.226	0.973	5	30	CCBC	
O=[N+]([O-])c1ccc(CS(=O)(=O)N2CCOCC2)cc1	43531190	CXNZLQUNEZFTHX-UHFFFAOYSA-N	286.309	0.757	5	30	CCBC	
NC(=O)c1c(O)ncn1Cc1ccc([N+](=O)[O-])cc1	39439209	AKCWLEUBZPTWCV-UHFFFAOYSA-N	262.225	0.644	5	30	CCBC	
CC(C)NC(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1	33611008	JPSUYHCCZCEGKQ-VXGBXAGGSA-N	297.311	0.697	5	30	CCBC	
COc1ccc(Cn2cc([N+](=O)[O-])c(C(N)=O)n2)cc1	34789866	KUYQTSARKOUNJG-UHFFFAOYSA-N	276.252	0.947	5	30	CCBC	
CCOC(=O)N[C@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1	38644935	BTELZCMNUQBOJV-MNOVXSKESA-N	284.268	0.735	5	30	CCBC	
O=C(O)c1cc([N+](=O)[O-])c([N+](=O)[O-])cc1C(=O)O	22010355	MJJVUJBKOFXFJW-UHFFFAOYSA-N	256.126	0.899	5	30	CCBC