smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
O=C(C=Cc1cccc([N+](=O)[O-])c1)NCCc1ccc(Cl)cc1	2265356128	CPXRYCPQATWSTH-UHFFFAOYSA-N	330.771	3.620	5	30	EHBC	
COc1ccccc1C1CCN(c2cc(O)ccc2[N+](=O)[O-])CC1	20458771	IBRQZDLXVHXVGY-UHFFFAOYSA-N	328.368	3.693	5	30	EHBC	
NC(=O)c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1	150678	BJWAAURPXZRANS-UHFFFAOYSA-N	326.230	3.505	5	30	EHBC	
Cc1ccc2[nH]c3cc4c(=O)c5ccccc5[nH]c4cc3c(=O)c2c1	5419986	MHNYFZUKHPYYCS-UHFFFAOYSA-N	326.355	3.984	5	30	EHBC	
COc1ccccc1C1CCN(Cc2cccc([N+](=O)[O-])c2)CC1	135963	KYPTXCAQGNANPZ-UHFFFAOYSA-N	326.396	3.983	5	30	EHBC	
O=C(CSc1ccc([N+](=O)[O-])cc1Cl)NCc1ccccc1	145553	RFZHGIPXDHPXMD-UHFFFAOYSA-N	336.800	3.657	5	30	EHBC	
Cc1c([N+](=O)[O-])c(C(=O)Sc2cccc(Cl)c2Cl)nn1C	122936	QYTPMLKZRJJTGY-UHFFFAOYSA-N	346.195	3.876	5	30	EHBC	
O=C(c1ccc(Sc2ccccn2)c([N+](=O)[O-])c1)N1CC=CCC1	79225	SRRMFTLENQENOI-UHFFFAOYSA-N	341.392	3.543	5	30	EHBC	
O=C(Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc(F)cc1	90660	HKXUSWLJZJTLCP-UHFFFAOYSA-N	329.205	3.972	5	30	EHBC	
Cc1cc(Nc2ccccc2C(=O)O)n(-c2ccc([N+](=O)[O-])cc2)n1	81192	JHJSEVNTJNFEOJ-UHFFFAOYSA-N	338.323	3.531	5	30	EHBC	
CCOC(=O)C=Cc1ccc(C=Cc2onc(C)c2[N+](=O)[O-])cc1	2265269982	LSKSOIAWGHQJDW-UHFFFAOYSA-N	328.324	3.638	5	30	EHBC	
Cc1c(C)c(C)c(S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2)c(C)c1C	3170103	NGXOGUUAVAANLB-UHFFFAOYSA-N	349.408	3.905	5	30	EHBC	
O[C@@]1(C(F)(F)F)CC(c2c3ccccc3cc3ccccc23)=NN1	114903	TXMPFSPKFQEZCI-QGZVFWFLSA-N	330.309	3.941	5	30	EHBC	
CC(C)(C)OC(=O)NCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]	4299372	AFKGDSDZTRMJTA-UHFFFAOYSA-N	349.309	3.550	5	30	EHBC	
COc1cc2c(cc1OC)[C@H](C)N(c1ccc([N+](=O)[O-])cc1)CC2	5419263	WEMOGULWVIWQHB-LBPRGKRZSA-N	328.368	3.736	5	30	EHBC	
O[C@]1(C(F)(F)F)CC(c2c3ccccc3cc3ccccc23)=NN1	114901	TXMPFSPKFQEZCI-KRWDZBQOSA-N	330.309	3.941	5	30	EHBC	
O=[N+]([O-])c1ccc(-n2cc(Br)c(C(F)(F)F)n2)cc1	584880144	TWYHXNJGUUQVLI-UHFFFAOYSA-N	336.067	3.562	5	30	EHBC	
CCOCCOCCN1c2cc([N+](=O)[O-])ccc2[C@H](C)CC1(C)C	135880156	SLVDSOOENOHJQD-CQSZACIVSA-N	336.432	3.740	5	30	EHBC	
O=C(Nc1nc2c(s1)Cc1ccccc1-2)c1ccc([N+](=O)[O-])cc1	82980	DHOYRAGXNZFYBK-UHFFFAOYSA-N	337.360	3.875	5	30	EHBC	
COc1ccc(NC(=S)Nc2ccc(F)cc2F)c([N+](=O)[O-])c1	4306800	PSUFPCPTTRXCER-UHFFFAOYSA-N	339.323	3.691	5	30	EHBC	
CC[N+](C)(CC)CCOC(=O)Cc1ccc(-c2ccccc2)cc1	1998248	ODJVBABXGSEVDN-UHFFFAOYSA-N	326.460	3.926	5	30	EHBC	
O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Oc1cccnc1	4306109	BXCVGJLGFQGUDJ-UHFFFAOYSA-N	329.190	3.709	5	30	EHBC	
CN(C)CCn1c(=O)c2[nH]c3ccc(Cl)cc3c2c2ccccc21	2032036	HLXLOSASJAVRJS-UHFFFAOYSA-N	339.826	3.851	5	30	EHBC	
Nc1nc(-c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)cs1	132635	AXJDPKPBHTUQSD-UHFFFAOYSA-N	327.365	3.880	5	30	EHBC	
Cc1noc(C=CNc2ccc(OC(F)(F)F)cc2)c1[N+](=O)[O-]	2265269975	JCRHYCUAFOMQSB-UHFFFAOYSA-N	329.234	3.873	5	30	EHBC	
Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Sc1ncc2ccccn12	2161402	RKEWPPCMMHLFBX-UHFFFAOYSA-N	330.325	3.610	5	30	EHBC	
O=C(Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccccc1O	4300057	UYZONCZYCWUZBV-UHFFFAOYSA-N	326.230	3.572	5	30	EHBC	
COc1cc2ncnc(Nc3ccc(F)c(F)c3)c2cc1[N+](=O)[O-]	575602637	QSVCNLXANXBHTN-UHFFFAOYSA-N	332.266	3.568	5	30	EHBC	
O=[N+]([O-])c1ccc(-c2nc(-c3cnccc3C(F)(F)F)no2)cc1	77584	DDLZEQDNTQLQON-UHFFFAOYSA-N	336.229	3.726	5	30	EHBC	
O=C1OC(c2cccc([N+](=O)[O-])c2)=N/C1=C/c1ccccc1Cl	70897	WNVXPGJGTXGANB-NTEUORMPSA-N	328.711	3.593	5	30	EHBC	
COc1ccc(CCNc2ccc(Cl)cc2[N+](=O)[O-])cc1OC	4322201	YKTHYONFZGKYDV-UHFFFAOYSA-N	336.775	3.920	5	30	EHBC	
COc1cc(O)c2c(=O)c3cccc(O)c3n(C)c2c1CC=C(C)C	14819125	ICOVYJLPIYGGGL-UHFFFAOYSA-N	339.391	3.620	5	30	EHBC	biogenic
CC1(C)CC(=O)c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2O1	84884	UPBSCCVUJWHWSI-UHFFFAOYSA-N	327.336	3.918	5	30	EHBC	
O=[N+]([O-])c1ccccc1Oc1cccc(I)c1	7983612	DXASHGQFZNXTEE-UHFFFAOYSA-N	341.104	3.992	5	30	EHBC	
CC(=O)OCc1ccccc1Sc1ccc([N+](=O)[O-])cc1C(=O)O	86241	DVHLXAQIIXDSOD-UHFFFAOYSA-N	347.348	3.507	5	30	EHBC	
Cc1cccc(C)c1NC(=O)CSC(=O)c1ccc([N+](=O)[O-])cc1	150531	MTWYQIHJZPYUPE-UHFFFAOYSA-N	344.392	3.724	5	30	EHBC	
CCOC(=O)c1cc(C)ccc1NC(=O)c1cc(C)ccc1[N+](=O)[O-]	67352	BXOIVKPNMHNZNA-UHFFFAOYSA-N	342.351	3.641	5	30	EHBC	
Cc1ccc(OC(=O)c2ccc(Cl)cc2[N+](=O)[O-])c([N+](=O)[O-])c1	3131787	RCVOHMGXBKLPOP-UHFFFAOYSA-N	336.687	3.684	5	30	EHBC	
Cc1nn(C)c(C(=O)Sc2cccc(C(F)(F)F)c2)c1[N+](=O)[O-]	121081	ZVQAQAXMAHYCHM-UHFFFAOYSA-N	345.302	3.588	5	30	EHBC	
CC1(C[N+](C)(C)C)COC(c2ccccc2)(c2ccccc2)OC1	1855675	MQIAKLPIDVUINV-UHFFFAOYSA-N	326.460	3.647	5	30	EHBC	
O=C1c2ccccc2C(O)(O)c2c1c1ccccc1c1ccccc21	145288393	OELCVENWAVOBLF-UHFFFAOYSA-N	326.351	3.723	5	30	EHBC	
O=C(Nc1ccc(Cl)c(Cl)c1)c1cccc([N+](=O)[O-])c1O	6091730	XCMXIMZPXHICKW-UHFFFAOYSA-N	327.123	3.860	5	30	EHBC	
COc1ccccc1C1CCN(c2ccc([N+](=O)[O-])c(OC)c2)CC1	4336160	LMIVEWTZWMAZPS-UHFFFAOYSA-N	342.395	3.996	5	30	EHBC	
O=[N+]([O-])c1ccc(CS(=O)(=O)c2ccc(F)cc2F)c(Cl)c1	120238	ADHFFWRZMROEFT-UHFFFAOYSA-N	347.726	3.500	5	30	EHBC	
COC(=O)c1cnc(Nc2ccc(C(C)(C)C)cc2)c([N+](=O)[O-])c1	4366245	RZAMUVWWAVOQSC-UHFFFAOYSA-N	329.356	3.818	5	30	EHBC	
Cc1ccc(NC(=O)c2c(C(=O)O)cccc2[N+](=O)[O-])c(Cl)c1	137679	QFFCYVWDTAZLEK-UHFFFAOYSA-N	334.715	3.507	5	30	EHBC	
Cn1c(Cc2ccsc2)nnc1SCc1ccc([N+](=O)[O-])cc1	120994	ZSGSXVVSVDFTOX-UHFFFAOYSA-N	346.437	3.668	5	30	EHBC	
O=C(OC1CCC(N2CCCCC2)CC1)c1ccc([N+](=O)[O-])cc1	3640530	RPEZKQMDZRGSNQ-UHFFFAOYSA-N	332.400	3.549	5	30	EHBC	
O=C(NCc1ccc(F)c(Cl)c1)Nc1csc([N+](=O)[O-])c1	4389478	GLMCWFXSRGSSOS-UHFFFAOYSA-N	329.740	3.771	5	30	EHBC	
O=C1O[C@@H](C(=CNc2cccc(Cl)c2)[N+](=O)[O-])c2ccccc21	2265276549	XLUGUIPAMCJCQO-OAHLLOKOSA-N	330.727	3.782	5	30	EHBC	
CCOC(=O)CSc1cc(-n2cccc2)c(Cl)cc1[N+](=O)[O-]	83669	JQKFGEPVGYDYKK-UHFFFAOYSA-N	340.788	3.694	5	30	EHBC	
O=[N+]([O-])c1cccnc1Sc1nccn1-c1ccccc1Cl	141479	VMVIGJRECBFACH-UHFFFAOYSA-N	332.772	3.980	5	30	EHBC	
O=[N+]([O-])c1ccc(Br)c(OC(F)F)c1Br	98095455	WDTBCIYNNVCUIQ-UHFFFAOYSA-N	346.909	3.721	5	30	EHBC	
Cc1nn(C)c(C(=O)Sc2ccc(C(F)(F)F)cc2)c1[N+](=O)[O-]	121152	FWKLAJYZJHEAFR-UHFFFAOYSA-N	345.302	3.588	5	30	EHBC	
CCOC(=O)CCc1ccc2c(c1)N[C@H](c1ccc([N+](=O)[O-])s1)O2	94485	ZXHIMZHFDXCWSC-INIZCTEOSA-N	348.380	3.655	5	30	EHBC	
Cc1nn(C)c(C(=O)Sc2ccc(Cl)cc2Cl)c1[N+](=O)[O-]	121154	XIZJPSQGNIJOKB-UHFFFAOYSA-N	346.195	3.876	5	30	EHBC	
CCOC(=O)CCc1ccc2c(c1)N[C@@H](c1cccc([N+](=O)[O-])c1)O2	94506	NAMMVASMSDSNEM-GOSISDBHSA-N	342.351	3.594	5	30	EHBC	
Cc1cc(C(=O)OCC(=O)c2ccc(Cl)cc2)ccc1[N+](=O)[O-]	72791	MRNZERWTRUVVDY-UHFFFAOYSA-N	333.727	3.596	5	30	EHBC	
O=C(CSc1nc2cccnc2s1)c1cccc([N+](=O)[O-])c1	80744	BKWCWAQSTOPOHW-UHFFFAOYSA-N	331.378	3.575	5	30	EHBC	
O=C(OCCc1ccccc1/C=C\[N+](=O)[O-])c1ccc(Cl)cc1	4698699	DLVRZKNJBLXOCM-LUAWRHEFSA-N	331.755	3.987	5	30	EHBC	
O=C1O[C@H](C(=CNc2cccc(Cl)c2)[N+](=O)[O-])c2ccccc21	2265276548	XLUGUIPAMCJCQO-HNNXBMFYSA-N	330.727	3.782	5	30	EHBC	
CCOC(=O)CCc1ccc2c(c1)N[C@H](c1cccc([N+](=O)[O-])c1)O2	94510	NAMMVASMSDSNEM-SFHVURJKSA-N	342.351	3.594	5	30	EHBC	
O=[N+]([O-])c1ccc2c3c(cccc13)-c1cc(OS(=O)(=O)O)ccc1-2	6094252	HVNZDGPBCCMRQN-UHFFFAOYSA-N	343.316	3.577	5	30	EHBC	
CCCOC(=O)c1ccc(OC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1	44712490	JOUQWHISQQFODR-UHFFFAOYSA-N	343.335	3.689	5	30	EHBC	
CNc1ccc(Oc2ccnc(C(=O)OC(C)(C)C)c2)cc1[N+](=O)[O-]	89228930	GSISGLUKVBMUJB-UHFFFAOYSA-N	345.355	3.779	5	30	EHBC	
O=c1cc(-c2ccccc2)nc2scc(-c3ccc([N+](=O)[O-])cc3)n12	73127	MXEIHZIFBAKQJK-UHFFFAOYSA-N	349.371	3.998	5	30	EHBC	
CC(CO)(CO)NCc1cc2c3ccccc3ccc2c2ccccc12	5042	SBRXTSOCZITGQG-UHFFFAOYSA-N	345.442	3.979	5	30	EHBC	in-man
Cn1c(=O)c2cc(OC(=O)c3ccccc3)ccc2c2ccccc21	39123625	RSVGQVAIUJSTOZ-UHFFFAOYSA-N	329.355	3.911	5	30	EHBC	
O=C(Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccccc1F	90741	GAGWKXCARNYRCN-UHFFFAOYSA-N	329.205	3.972	5	30	EHBC	
O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cnccc1C(F)(F)F	4394681	GBBQLIGTBNMJPG-UHFFFAOYSA-N	345.664	3.914	5	30	EHBC	
O=C(c1ccc(Cl)cc1)C1CCN(c2ccc([N+](=O)[O-])cn2)CC1	19924632	IFUYTIAUDYQBSZ-UHFFFAOYSA-N	345.786	3.743	5	30	EHBC	
O=[N+]([O-])c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)c(Cl)c1	4299713	SIOAHXULQUZTFV-UHFFFAOYSA-N	347.179	3.702	5	30	EHBC	
NC(=O)c1ccc(Oc2cc(Cl)cc(Cl)c2)c([N+](=O)[O-])c1	118733	CAVXEQHMUKNDLK-UHFFFAOYSA-N	327.123	3.793	5	30	EHBC	
O=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)c1ccc(Cl)cc1	138819	XMIQDYHOTZOZPK-UHFFFAOYSA-N	332.164	3.734	5	30	EHBC	
CCOC(=O)CCc1ccc2c(c1)N[C@@H](c1ccc([N+](=O)[O-])s1)O2	94482	ZXHIMZHFDXCWSC-MRXNPFEDSA-N	348.380	3.655	5	30	EHBC	
COC(=O)c1cnc(Nc2cccc(C(F)(F)F)c2)c([N+](=O)[O-])c1	4366237	UHGVSVCHYIOYKF-UHFFFAOYSA-N	341.245	3.539	5	30	EHBC	
CC(CO)(CO)NCc1ccc2c(ccc3c4ccccc4ccc23)c1	5761713	PJCYKASYTLUHDZ-UHFFFAOYSA-N	345.442	3.979	5	30	EHBC	
Cc1c2c(=O)[nH]ncc2c(-c2ccccc2)n1-c1ccc([N+](=O)[O-])cc1	114444	XMVKDUHRPDBAJP-UHFFFAOYSA-N	346.346	3.597	5	30	EHBC	
CC(C)(C)c1ccc(Oc2cc3c(cc2[N+](=O)[O-])C(=O)NC3=O)cc1	93655	MIIHFBZEXNZBNU-UHFFFAOYSA-N	340.335	3.568	5	30	EHBC	
CCOC(=O)CSc1nnc2c3ccccc3c3ccccc3c2n1	173720	ODCHKALMGZNJDE-UHFFFAOYSA-N	349.415	3.986	5	30	EHBC	
COc1cc2c3c(cc4cc5c(cc4c3c1OC)OCO5)N(C)CC2	5966838	WJGFWJOXVNVISL-UHFFFAOYSA-N	337.375	3.731	5	30	EHBC	biogenic,in-vitro
O=C(c1ccc(Cl)cc1)n1ccc(-c2cccc([N+](=O)[O-])c2)n1	125359	XDFQNTPCHBCWEH-UHFFFAOYSA-N	327.727	3.800	5	30	EHBC	
Cc1cc(S(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)c(C)cc1Cl	120045	UVWMYRVFNCMNJD-UHFFFAOYSA-N	339.800	3.839	5	30	EHBC	
CCN(CC)CCNc1ccc(OC)c2oc3ccccc3c(=O)c12	38611837	LQYIRKQUVDRMMA-UHFFFAOYSA-N	340.423	3.709	5	30	EHBC	
O=C(OCCSc1ncccc1[N+](=O)[O-])c1cccc(Cl)c1	4300697	PYFSGXQKQIKETR-UHFFFAOYSA-N	338.772	3.592	5	30	EHBC	
O=C(c1ccccc1)n1nccc1-c1ccc([N+](=O)[O-])cc1Cl	172358	KYNLRQDNQMNGRQ-UHFFFAOYSA-N	327.727	3.800	5	30	EHBC	
COc1ccc2nc(SCc3ncc(C)c([N+](=O)[O-])c3C)[nH]c2c1	22056172	PYVDAEPDIQMNEV-UHFFFAOYSA-N	344.396	3.784	5	30	EHBC	in-vitro
O=[N+]([O-])c1cccnc1Sc1nc(-c2ccc(Cl)cc2)n[nH]1	13658468	JJQVFBQSJCZUGQ-UHFFFAOYSA-N	333.760	3.580	5	30	EHBC	
O=C(CSc1ccc(C(F)(F)F)cn1)c1cccc([N+](=O)[O-])c1	121582	AAXFXRKTASOYPL-UHFFFAOYSA-N	342.298	3.984	5	30	EHBC	
O=[N+]([O-])c1cc(C(F)(F)F)ccc1-n1ccc(C(F)(F)F)n1	1023779	LARWOYGQNQFUOI-UHFFFAOYSA-N	325.168	3.818	5	30	EHBC	
Nc1ccccc1Sc1nc(-c2ccccc2N)ccc1[N+](=O)[O-]	111475	VYONFOVXOLYUKI-UHFFFAOYSA-N	338.392	3.972	5	30	EHBC	
CCOC(=O)c1ccc(OC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1	73502	ALZKRRRNSGECQF-UHFFFAOYSA-N	349.726	3.644	5	30	EHBC	
COc1ccccc1C1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1	83307	MLIAXWZUBVVWNA-UHFFFAOYSA-N	340.379	3.623	5	30	EHBC	
O=C(OCCOc1ccc(Cl)cc1Cl)c1ccc([N+](=O)[O-])o1	3119821	CMULFJLXRBXBGK-UHFFFAOYSA-N	346.122	3.730	5	30	EHBC	
O=[N+]([O-])c1ccc(S(=O)(=O)c2ccc(Cl)cc2)c(Cl)c1	145479	CWWFSXAGIUWFNZ-UHFFFAOYSA-N	332.164	3.734	5	30	EHBC	
CC[N+](CC)(CC)CCOc1ccc(C(=O)c2ccccc2)c(O)c1	33608042	WQEYRKGEQDLGRQ-UHFFFAOYSA-O	342.459	3.879	5	30	EHBC