smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
COc1cccc2sc3nc(-c4ccc([N+](=O)[O-])cc4)cn3c12	40964694	SVUTUWKQHLYQJS-UHFFFAOYSA-N	325.349	4.133	5	30	EIBC	
CN(C(=O)c1cc2cccc([N+](=O)[O-])c2[nH]1)c1ccccc1Cl	171587	ZHJATNUUJUADME-UHFFFAOYSA-N	329.743	4.006	5	30	EIBC	
CC(C)(C)Sc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccncc1	79240	KZEAUFHWSQNACX-UHFFFAOYSA-N	331.397	4.133	5	30	EIBC	
CC(=O)Nc1cc(Sc2ccc(Cl)cc2)c(F)cc1[N+](=O)[O-]	4299992	WJDVJZNBHYNRND-UHFFFAOYSA-N	340.763	4.497	5	30	EIBC	
O=c1c(Cc2ccccc2)c(O)c2cccc3c4ccccc4n1c23	2145773	ZTGOAIMRLCHKBE-UHFFFAOYSA-N	325.367	4.340	5	30	EIBC	
O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Oc1ccc(F)cc1	2162630	KWUZYYWCYLRMTL-UHFFFAOYSA-N	346.192	4.453	5	30	EIBC	
COC(=O)c1ccc([N+](=O)[O-])c(Oc2ccc(Cl)cc2Cl)c1	120640	NMLPFVZVRYDHPG-UHFFFAOYSA-N	342.134	4.481	5	30	EIBC	
O=[N+]([O-])c1c(CO)ccc2nc(-c3cccc4ccccc34)ccc12	44138478	GRAVGHMJKBSOGX-UHFFFAOYSA-N	330.343	4.456	5	30	EIBC	
Nc1ccc(S[C@@H](C[N+](=O)[O-])c2ccccc2C(F)(F)F)cc1	70229	MFKKSQGUUWTDIE-AWEZNQCLSA-N	342.342	4.398	5	30	EIBC	
Cc1c(COC(=O)c2ccc([N+](=O)[O-])cc2)sc2ccccc12	172463	ZTAFGELZYWVYMM-UHFFFAOYSA-N	327.361	4.475	5	30	EIBC	
Cc1cc(Cl)ccc1NC(=O)c1ccc(Cl)cc1[N+](=O)[O-]	73438	JBRMAYFFRRWJIQ-UHFFFAOYSA-N	325.151	4.462	5	30	EIBC	
O=C(O)OCCCCCCCCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	204936069	SGKOCOZGXFKXEK-UHFFFAOYSA-N	340.332	4.081	5	30	EIBC	
Cc1cc(Cl)c(OC(=O)c2ccccc2[N+](=O)[O-])c(Cl)c1	73157	CXXJAOYYRUFMMX-UHFFFAOYSA-N	326.135	4.429	5	30	EIBC	
COc1cc(COc2ccc(C(C)(C)C)cc2)c([N+](=O)[O-])cc1OC	33605889	MJXVEVVESMBQBK-UHFFFAOYSA-N	345.395	4.489	5	30	EIBC	
CC(=O)c1c(-c2cccs2)nn(-c2ccc([N+](=O)[O-])cc2)c1C	159272	UTPIURKDPBXJMP-UHFFFAOYSA-N	327.365	4.020	5	30	EIBC	
O=[N+]([O-])c1cccc(CSc2nnc(C=Cc3ccccc3)o2)c1	2265270038	AYXIDLCNKLOUOR-UHFFFAOYSA-N	339.376	4.441	5	30	EIBC	
O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCC(n2cccc2)CC1	4347618	IQXGYIHKLIJRKI-UHFFFAOYSA-N	339.317	4.257	5	30	EIBC	
Cc1ccc(Sc2cc(N3CCOCC3)c(C)cc2[N+](=O)[O-])cc1	4347796	DTEKDHKLWGMGIJ-UHFFFAOYSA-N	344.436	4.199	5	30	EIBC	
COc1cc2ncnc(Nc3ccc(Cl)c(F)c3)c2cc1[N+](=O)[O-]	2242137801	RJOOQLDHTIHUML-UHFFFAOYSA-N	348.721	4.083	5	30	EIBC	
Nc1ccc(S[C@H](C[N+](=O)[O-])c2ccccc2C(F)(F)F)cc1	70225	MFKKSQGUUWTDIE-CQSZACIVSA-N	342.342	4.398	5	30	EIBC	
O=[N+]([O-])c1cc(Br)c2ccccc2c1Br	221775368	MFHHEKUJHVFSFV-UHFFFAOYSA-N	330.963	4.273	5	30	EIBC	
C[S@@](=O)c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1	150060	KWZSVQOMVYWGDL-QHCPKHFHSA-N	345.298	4.143	5	30	EIBC	
CC(C)(C)c1csc(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])n1	3120051	NBJNKGKYZKYXJB-UHFFFAOYSA-N	339.398	4.408	5	30	EIBC	
O=C(Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc(Cl)cc1	90896	CUYYVPSUOZVFDF-UHFFFAOYSA-N	345.660	4.486	5	30	EIBC	
O=[N+]([O-])c1cccc(-c2csc(-c3ccc4c(c3)OCO4)n2)c1	147043	PTUPZIXIHBSWEM-UHFFFAOYSA-N	326.333	4.114	5	30	EIBC	
O=c1oc(-c2ccc(Cl)cc2Cl)nc2ccc([N+](=O)[O-])cc12	97157	VHPHBJDXYWVEEX-UHFFFAOYSA-N	337.118	4.070	5	30	EIBC	
COc1nc(OC)nc(-c2ccc3ccc4cccc5ccc2c3c45)n1	5734453	FYGHRTSDRSCANY-UHFFFAOYSA-N	341.370	4.453	5	30	EIBC	
O=[N+]([O-])c1ccc(C2=CN(c3ccc(Cl)cc3)C(O)=CO2)cc1	172866	FBQXEHLYBRLCDI-UHFFFAOYSA-N	330.727	4.440	5	30	EIBC	
N=c1scc(-c2ccc(Cl)cc2)n1-c1cccc([N+](=O)[O-])c1	4306943	MPEQPTAPHBUMGF-UHFFFAOYSA-N	331.784	4.247	5	30	EIBC	
CC(C)CN(CC(C)C)c1ccc(Br)cc1[N+](=O)[O-]	103973405	KALFOVPLZHMDEC-UHFFFAOYSA-N	329.238	4.476	5	30	EIBC	
O=[N+]([O-])c1cccc(CCSCCc2cccc([N+](=O)[O-])c2)c1	96327057	FPFMECBKQOLDDO-UHFFFAOYSA-N	332.381	4.021	5	30	EIBC	
Cc1ccc([N+](=O)[O-])c(-c2nnc(S)n2-c2cccc(Cl)c2)c1	15923545	RTVVFNAMEYPZDD-UHFFFAOYSA-N	346.799	4.093	5	30	EIBC	
Cc1cc2nc3ccc(=O)c(Cl)c-3n(-c3ccccc3)c2cc1N	199888402	QEVDCKNSCVEAHB-UHFFFAOYSA-N	335.794	4.035	5	30	EIBC	
O=[N+]([O-])c1ccc(-c2ccc([C@H](O)CCN3CCCCC3)cc2)cc1	33755230	DHPCGEFEGRNQCO-HXUWFJFHSA-N	340.423	4.171	5	30	EIBC	
C[S@](=O)c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1	8648431	KWZSVQOMVYWGDL-HSZRJFAPSA-N	345.298	4.143	5	30	EIBC	
Cc1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c([N+](=O)[O-])n1	3119986	WTRKIIZDCHXICQ-UHFFFAOYSA-N	343.217	4.018	5	30	EIBC	
O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1[N+](=O)[O-]	39123566	MKULJNXXZMXLTC-UHFFFAOYSA-N	326.230	4.055	5	30	EIBC	
O=[N+]([O-])c1cccc(-c2cc(C(F)(F)F)n3nc(C4CC4)cc3n2)c1	171357	UAQJMSYERNAIAY-UHFFFAOYSA-N	348.284	4.201	5	30	EIBC	
Cc1ccc(C)n1CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]	4336312	ZNZNYYOFNNBVGK-UHFFFAOYSA-N	327.306	4.144	5	30	EIBC	
Cc1cc(Cl)c(OC(=O)c2ccc([N+](=O)[O-])cc2)c(Cl)c1	73159	KHRUHQKWDUDCPS-UHFFFAOYSA-N	326.135	4.429	5	30	EIBC	
O=C(Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1cccc(Cl)c1	90904	MJYCMZXRHJIRBQ-UHFFFAOYSA-N	345.660	4.486	5	30	EIBC	
Cc1ccc(OC(=O)c2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])c1	73188	NDGIZTBVVKYIAH-UHFFFAOYSA-N	326.135	4.429	5	30	EIBC	
O=C(OCCSc1sccc1[N+](=O)[O-])c1ccc(Cl)cc1	3125943	OUTZTNQZJSAGGO-UHFFFAOYSA-N	343.813	4.259	5	30	EIBC	
O=[N+]([O-])c1ccc(-c2ccc([C@@H](O)CCN3CCCCC3)cc2)cc1	33755231	DHPCGEFEGRNQCO-FQEVSTJZSA-N	340.423	4.171	5	30	EIBC	
O=C(Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccccc1Cl	90653	ZIPKZLCNCFKTGJ-UHFFFAOYSA-N	345.660	4.486	5	30	EIBC	
O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NCc1cccs1	4306277	NBMORPJOCCKUEX-UHFFFAOYSA-N	347.274	4.195	5	30	EIBC	
CCSc1nnc2nc3c4ccccc4c4ccccc4c3nn12	174104	IYAVEJXCRRDLNB-UHFFFAOYSA-N	331.404	4.091	5	30	EIBC	
O=[N+]([O-])c1cc2c3c(cc([N+](=O)[O-])c([N+](=O)[O-])c3c1)-c1ccccc1-2	44265472	WXOXPNFYQQAKLX-UHFFFAOYSA-N	337.247	4.212	5	30	EIBC	
O=C(Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1c(F)cccc1F	90664	ACHNVGSCKVPPMS-UHFFFAOYSA-N	347.195	4.111	5	30	EIBC	
Nc1ccccc1S[C@@H](C[N+](=O)[O-])c1c(F)cccc1Cl	100741	BDGBXVVNYXIGQT-ZDUSSCGKSA-N	326.780	4.171	5	30	EIBC	
O=[N+]([O-])c1cc(CN2CCCCC2)ccc1Nc1cccc(F)c1	38526366	ICXGVQJZJFERDF-UHFFFAOYSA-N	329.375	4.463	5	30	EIBC	
Cc1ccccc1C(=O)Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]	90744	SSKUMAXOBVWJHS-UHFFFAOYSA-N	325.242	4.141	5	30	EIBC	
COc1ccc(OC)c(Sc2ccc(Cl)cc2[N+](=O)[O-])c1	138855	VCTPJFCAMCCTLP-UHFFFAOYSA-N	325.773	4.417	5	30	EIBC	
O=c1c(Cl)c2oc3cc([N+](=O)[O-])ccc3nc-2c(Cl)c1Cl	5341387	LJRBOQLUSYCVQA-UHFFFAOYSA-N	345.525	4.161	5	30	EIBC	
Cc1cccc(C(=O)Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1	90657	RKPJFTCYWKZXRY-UHFFFAOYSA-N	325.242	4.141	5	30	EIBC	
O=C(Nc1ccccc1)n1nccc1-c1ccc([N+](=O)[O-])cc1Cl	172362	MFGZFAOJASBNBN-UHFFFAOYSA-N	342.742	4.192	5	30	EIBC	
CC(C)(C)SC(=S)SCC(=O)c1ccc([N+](=O)[O-])cc1	2161316	QCHIXQQVGNQBIA-UHFFFAOYSA-N	329.468	4.327	5	30	EIBC	
Cc1[nH]c(=S)n(Nc2ccc([N+](=O)[O-])cc2)c1-c1ccccc1	34540845	NFYZERQXOORUAE-UHFFFAOYSA-N	326.381	4.305	5	30	EIBC	
O=C(Nc1ccc(Cl)cc1Cl)c1cc(F)ccc1[N+](=O)[O-]	256067	VAUXGSAQBKFRES-UHFFFAOYSA-N	329.114	4.293	5	30	EIBC	
CCn1c(-c2ccc([N+](=O)[O-])cc2)cs/c1=N\c1cc(C)ccn1	4693559	PJLQQIQWXXRTJA-ZPHPHTNESA-N	340.408	4.081	5	30	EIBC	
Cc1ccc(Nc2nnc(-c3cccc([N+](=O)[O-])c3)o2)cc1Cl	106579	UKNYFDBNDNSWIN-UHFFFAOYSA-N	330.731	4.350	5	30	EIBC	
O=[N+]([O-])c1ccc2c(c1)CCN2C(=S)Nc1ccccc1Cl	4336000	YGKQVMNUYQWMLQ-UHFFFAOYSA-N	333.800	4.008	5	30	EIBC	
CC(C)(C)n1cnnc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-]	140062	ZHWYOISJUPVKGF-UHFFFAOYSA-N	346.334	4.111	5	30	EIBC	
CCN1/C(=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C=Cc2ccccc21	31361533	XATSRGCAHHALNI-RVDMUPIBSA-N	337.335	4.397	5	30	EIBC	
CC(C)(C)c1ccc(NC(=O)C(Cl)(Cl)Cl)c([N+](=O)[O-])c1	4382591	RTHSZUQRVRVGTH-UHFFFAOYSA-N	339.606	4.201	5	30	EIBC	
Nc1ccccc1S[C@H](C[N+](=O)[O-])c1c(F)cccc1Cl	100744	BDGBXVVNYXIGQT-CYBMUJFWSA-N	326.780	4.171	5	30	EIBC	
CCOC(=O)CCCCOc1ccc2oc3ccccc3c(=O)c2c1	4344170	DETDPTSKFFNFKO-UHFFFAOYSA-N	340.375	4.058	5	30	EIBC	
O=[N+]([O-])c1ccc(-c2nc(-c3cccc(-n4cccc4)c3)no2)cc1	150576	JBDUBYUOTLFQBJ-UHFFFAOYSA-N	332.319	4.103	5	30	EIBC	
O=C(O)c1ccccc1Nc1cc(Cl)cc(Cl)c1[N+](=O)[O-]	45820297	WSQLZFWVWDKYJS-UHFFFAOYSA-N	327.123	4.343	5	30	EIBC	
O=[N+]([O-])c1cc(-c2nc(-c3cccc(C(F)(F)F)c3)no2)cs1	108627	QZCBWUWAUZUALB-UHFFFAOYSA-N	341.270	4.392	5	30	EIBC	
Cn1c(-c2ccc(Cl)cc2)cnc1Sc1ncccc1[N+](=O)[O-]	4339233	QBSJTSGOZBLXEM-UHFFFAOYSA-N	346.799	4.195	5	30	EIBC	
Cc1ccc(OC(=O)c2sc3ccccc3c2Cl)c([N+](=O)[O-])n1	92897	DBFCXDVIBDKBAA-UHFFFAOYSA-N	348.767	4.386	5	30	EIBC