smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
O=[N+]([O-])c1ccc(-c2nc3ccc(F)cc3s2)cc1	39044538	UYFDMHRGUWCUHK-UHFFFAOYSA-N	274.276	4.011	5	30	CIBC	
c1ccc(-c2cc3cccnc3c3ncccc23)cc1	2560510	QQEQHUHZBMUJET-UHFFFAOYSA-N	256.308	4.450	5	30	CIBC	
CC[C@@H](C)c1ccc2ncc([N+](=O)[O-])c(Cl)c2c1	98061817	SDYGAHAYHKBWTN-MRVPVSSYSA-N	264.712	4.310	5	30	CIBC	
CCCCc1c(O)c2cccc3c4ccccc4n(c1=O)c23	2144911	NAYCLDMCMZFIFQ-UHFFFAOYSA-N	291.350	4.092	5	30	CIBC	
O=[N+]([O-])c1ccc(SCc2c(F)cccc2Cl)nc1	139972	MEHJXMFLDAJZCT-UHFFFAOYSA-N	298.726	4.075	5	30	CIBC	
Cc1[nH]c2ccccc2c1-c1ccc([N+](=O)[O-])cc1	44138742	TZSDLORCCBEUMJ-UHFFFAOYSA-N	252.273	4.052	5	30	CIBC	
Cc1c2ccn(C)cc2c(C)c2c1nc1ccc(O)cc12	6069473	YZQRAQOSAPWELU-UHFFFAOYSA-N	276.339	4.202	5	30	CIBC	
O=[N+]([O-])c1ccc(-c2csc(-c3ccsc3)n2)cc1	109432	YBPPTKWUUTZYLS-UHFFFAOYSA-N	288.353	4.447	5	30	CIBC	
Cc1cccc2c1ccc1c3occ(C)c3oc(=O)c21	14719968	VDYMGLBSIBHGCP-UHFFFAOYSA-N	264.280	4.309	5	30	CIBC	biogenic,in-vitro
COc1ccc2cc3c4c(cccc4c2c1OC)CCN3C	22011475	MDXRQNNGNRGIQJ-UHFFFAOYSA-N	293.366	4.003	5	30	CIBC	
Cc1cc(=O)oc2c1cc(C)c1oc3ccccc3c12	3647325	BUJYHMTZBVJWNT-UHFFFAOYSA-N	264.280	4.309	5	30	CIBC	
O=[N+]([O-])c1ccc(C2=C(c3ccccc3)OCCS2)cc1	953126714	RTLZCYSAGHMYLB-UHFFFAOYSA-N	299.351	4.184	5	30	CIBC	
Cc1c2ccncc2c(C)c2c1[nH]c1cc([N+](=O)[O-])ccc12	5159830	ZBXKXJPKQHYRGN-UHFFFAOYSA-N	291.310	4.394	5	30	CIBC	
CC(=O)c1cc([N+](=O)[O-])c(Nc2ccc(Cl)cc2)s1	4363230	FNSOPJVKDHURKK-UHFFFAOYSA-N	296.735	4.256	5	30	CIBC	
O=[N+]([O-])c1ccc2ccc3cccc4c(O)cc1c2c34	6094804	CIIOACBBIMHZQA-UHFFFAOYSA-N	263.252	4.198	5	30	CIBC	
O=[N+]([O-])c1ccsc1Oc1cccc(C(F)(F)F)c1	149637	ZCECLTKZUPNBJK-UHFFFAOYSA-N	289.234	4.467	5	30	CIBC	
CCCCCCSc1ccc2nsnc2c1[N+](=O)[O-]	36049446	PQFLMODKYLAWGT-UHFFFAOYSA-N	297.405	4.272	5	30	CIBC	
COc1cc(Sc2ccc(Cl)cc2)ccc1[N+](=O)[O-]	91965	GWLSROPAROAWKT-UHFFFAOYSA-N	295.747	4.408	5	30	CIBC	
CSc1ccc([C@@H]2Oc3ccccc3C=C2[N+](=O)[O-])cc1	101271	SFWMPLLFBKYUCF-INIZCTEOSA-N	299.351	4.160	5	30	CIBC	
CN(C)/C=C/C=C1\c2ccccc2-c2ccc([N+](=O)[O-])cc21	63591211	HJHPQCHWAYFKEZ-XKZGAXJBSA-N	292.338	4.082	5	30	CIBC	
Cc1ccc(CSc2ccc([N+](=O)[O-])cc2)cc1	69813	KBQGHKGFURPSIZ-UHFFFAOYSA-N	259.330	4.196	5	30	CIBC	
Cc1ccc(CSc2ccccc2[N+](=O)[O-])cc1	99606	XQPVWKVFFNCFNM-UHFFFAOYSA-N	259.330	4.196	5	30	CIBC	
Cc1c2cc(CO)ccc2nc2c1ccc1ccccc12	5159788	NHNNUFKPFVKFBH-UHFFFAOYSA-N	273.335	4.342	5	30	CIBC	
O=[N+]([O-])c1cc(C(F)(F)F)ccc1-c1ccccc1	22003735	RLIUGOARJAIJQS-UHFFFAOYSA-N	267.206	4.281	5	30	CIBC	
O=[N+]([O-])c1cccnc1SCc1c(F)cccc1Cl	139962	ULGBVFZBGCEHNZ-UHFFFAOYSA-N	298.726	4.075	5	30	CIBC	
Cc1cc(Oc2ccc([N+](=O)[O-])cn2)cc(C)c1Cl	166336	BHEKIUZKSPJBGF-UHFFFAOYSA-N	278.695	4.052	5	30	CIBC	
Cc1cc2nc3[nH]c4ccc(F)cc4c3nc2cc1C	83975	JSPOLDYTSDINFT-UHFFFAOYSA-N	265.291	4.020	5	30	CIBC	
CC[N+](CC)(CC)Cc1ccc(C(=O)c2ccccc2)cc1	39097282	LJDMTIADXAIYMC-UHFFFAOYSA-N	296.434	4.294	5	30	CIBC	
O=[N+]([O-])c1ccc(Oc2ccc(-c3ccccc3)cc2)nc1	166480	UHLNJCFBZHYCJR-UHFFFAOYSA-N	292.294	4.449	5	30	CIBC	
O=[N+]([O-])c1c(Cl)cc(Cl)c(Cl)c1Cl	2038478	LOCIEHQKRSFTPA-UHFFFAOYSA-N	260.891	4.208	5	30	CIBC	
Cc1noc(/C=C/c2cc(Cl)cc(Cl)c2)c1[N+](=O)[O-]	106393	YIQKTLFHUIGZHZ-NSCUHMNNSA-N	299.113	4.368	5	30	CIBC	
O=[N+]([O-])c1ccc(Oc2c(Cl)cccc2Cl)nc1	166328	LMGMSVKQUZLLKK-UHFFFAOYSA-N	285.086	4.089	5	30	CIBC	
O=[N+]([O-])c1ccc(Sc2ccc(Cl)cc2)cc1O	35571895	NXAGXBPBECCSSW-UHFFFAOYSA-N	281.720	4.105	5	30	CIBC	
COC(=O)c1c2ccccc2c(C)c2ccccc12	173337	TWKLPBHLCIRZNZ-UHFFFAOYSA-N	250.297	4.088	5	30	CIBC	
O=Cc1c2ccccc2nc2c1ccc1ccccc12	5935245	HKQQQSBJRUTJNW-UHFFFAOYSA-N	257.292	4.354	5	30	CIBC	
NC(=O)CCCc1ccc2ccc3cccc4ccc1c2c34	2583579	ADYCKJDIWFOVAR-UHFFFAOYSA-N	287.362	4.392	5	30	CIBC	in-vitro
Cc1c(C)c(C)c(C(=O)c2ccc([N+](=O)[O-])cc2)c(C)c1C	137326	JVGOACLELNCTJR-UHFFFAOYSA-N	297.354	4.368	5	30	CIBC	
O=[N+]([O-])c1ccc2cc(-c3ccccc3)cc(O)c2c1	6116694	VJQHQIRKHZXMQF-UHFFFAOYSA-N	265.268	4.121	5	30	CIBC	
COc1ccc(Sc2ccc(C)cc2)c([N+](=O)[O-])c1	173900	LALMKMVZMZTJGB-UHFFFAOYSA-N	275.329	4.063	5	30	CIBC	
COc1cc([N+](=O)[O-])c(C)cc1Sc1ccc(C)cc1	173902	VBCQEQUXCMWJKT-UHFFFAOYSA-N	289.356	4.371	5	30	CIBC	
CC(=O)Nc1ccc2ccc3c(O)ccc4ccc1c2c43	5160875	VCLWCBGOALUALI-UHFFFAOYSA-N	275.307	4.248	5	30	CIBC	in-vitro
O=[N+]([O-])c1ccc2c(c1)C(Cl)=Nc1ccccc1O2	1536221394	AWGZUKBZYRLWMW-UHFFFAOYSA-N	274.663	4.018	5	30	CIBC	
O=[N+]([O-])c1cc2c3c(ccc([N+](=O)[O-])c3c1)-c1ccccc1-2	6116859	DKHOIWAXCADMSA-UHFFFAOYSA-N	292.250	4.304	5	30	CIBC	
CC(C)(C)c1ccc2ncc([N+](=O)[O-])c(Cl)c2c1	98061872	WDFRCLHYDBGDTD-UHFFFAOYSA-N	264.712	4.094	5	30	CIBC	
CC(C)P(=O)(Oc1ccc([N+](=O)[O-])cc1)C(C)C	5442502	XFIKDXPDSQXPOI-UHFFFAOYSA-N	271.253	4.069	5	30	CIBC	
Cc1ccc2c(CO)c3ccc4ccccc4c3nc2c1	5160959	KQJATOLRXGASOI-UHFFFAOYSA-N	273.335	4.342	5	30	CIBC	
CCCCCCc1cnc(-c2ccc([N+](=O)[O-])cc2)nc1	4336462	LOMXPZMCTGIYFI-UHFFFAOYSA-N	285.347	4.175	5	30	CIBC	
O=[N+]([O-])c1cc2ccc3cc([N+](=O)[O-])cc4ccc(c1)c2c34	6094452	UTESMPAHZRAKMZ-UHFFFAOYSA-N	292.250	4.400	5	30	CIBC	
Cc1cc([N+](=O)[O-])cnc1Sc1ccc(Cl)cc1	132719	XFXPPXQPLVAEPB-UHFFFAOYSA-N	280.736	4.103	5	30	CIBC	
Cc1cccc(Nc2ccc(Cl)cc2[N+](=O)[O-])c1	4321501	DJUHWVUQALEUEG-UHFFFAOYSA-N	262.696	4.300	5	30	CIBC	
CC[N+](C)(CC)CCOC(c1ccccc1)c1ccccc1	5651729	IHFMXHPNVAVTCJ-UHFFFAOYSA-N	298.450	4.279	5	30	CIBC	
O=C(Nc1ccc2ccc3cccnc3c2n1)c1ccccc1	5934105	IMYKVLLBPSJPGB-UHFFFAOYSA-N	299.333	4.035	5	30	CIBC	
Cc1nc(-c2ccc([N+](=O)[O-])cc2)c(-c2ccccc2)o1	132625	KWYARAWBLOGQHJ-UHFFFAOYSA-N	280.283	4.225	5	30	CIBC	
CCCP(=O)(CCC)Oc1cccc([N+](=O)[O-])c1	95705502	RDKSLHWQSTUUHY-UHFFFAOYSA-N	271.253	4.072	5	30	CIBC	
O=[N+]([O-])c1ccc(Sc2ccccc2)c(Cl)c1	145431	NMOHQMBOJLUYLP-UHFFFAOYSA-N	265.721	4.399	5	30	CIBC	
CSc1ccc([C@H]2Oc3ccccc3C=C2[N+](=O)[O-])cc1	101273	SFWMPLLFBKYUCF-MRXNPFEDSA-N	299.351	4.160	5	30	CIBC	
O=[N+]([O-])c1ccc(Nc2ccc(Br)cc2)cc1	8419007	GWRSKJBGTCRACZ-UHFFFAOYSA-N	293.120	4.101	5	30	CIBC	
O=[N+]([O-])c1ccc(-n2c3ccccc3c3ccncc32)cc1	2387201	XJFIJMUNORMRCD-UHFFFAOYSA-N	289.294	4.087	5	30	CIBC	in-vitro
CCCCCC[C@H]1CO[C@H](c2ccc([N+](=O)[O-])cc2)OC1	256067980	SMUPHGOXUPPGLL-SAZUREKKSA-N	293.363	4.227	5	30	CIBC	
O=c1c2ccccc2[nH]c2ccc(Nc3ccccc3)cc12	33606574	USTNFRALPDIXCN-UHFFFAOYSA-N	286.334	4.425	5	30	CIBC	
Cc1cc([N+](=O)[O-])c(Cl)cc1Oc1ccccc1F	311983336	OWOHGFGECXOCCS-UHFFFAOYSA-N	281.670	4.488	5	30	CIBC	
CSc1nnc2c3ccccc3c3ccccc3c2n1	173718	SDSQWMYHNWSTIA-UHFFFAOYSA-N	277.352	4.053	5	30	CIBC	
O=[N+]([O-])c1ccsc1Oc1ccc(Cl)cc1	149618	LNEYOYHIGZKWKQ-UHFFFAOYSA-N	255.682	4.102	5	30	CIBC	
Cc1ccc([N+](=O)[O-])c(SCc2ccccc2)c1	1306915274	WFTVTVXMYCOWSM-UHFFFAOYSA-N	259.330	4.196	5	30	CIBC	
Cc1nccc2c(C)c3[nH]c4ccc(O)cc4c3cc12	13208345	OYIFXXMAGOGZNO-UHFFFAOYSA-N	262.312	4.192	5	30	CIBC	
CC(C)Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-]	171290	NUBBPVINFIZSHJ-UHFFFAOYSA-N	265.256	4.114	5	30	CIBC	
O=[N+]([O-])c1cc2c3c(cc([N+](=O)[O-])cc3c1)-c1ccccc1-2	6116852	ZXUTUBIMUQTECM-UHFFFAOYSA-N	292.250	4.304	5	30	CIBC	
COc1c([N+](=O)[O-])cc(C(C)(C)C)cc1C(C)(C)C	200422773	UHAHWRKGUIZWNZ-UHFFFAOYSA-N	265.353	4.198	5	30	CIBC	
O=c1[nH]c2ccc(-c3ccccc3)cc2c2ccccc12	5117439	FCKDQCRFRIRGAW-UHFFFAOYSA-N	271.319	4.348	5	30	CIBC	
CC[C@H](C)c1ccc2ncc([N+](=O)[O-])c(Cl)c2c1	98061818	SDYGAHAYHKBWTN-QMMMGPOBSA-N	264.712	4.310	5	30	CIBC	
Cc1cccc(Cl)c1Oc1ccc([N+](=O)[O-])cc1	1995135	NQQNPPIIAMHQFR-UHFFFAOYSA-N	263.680	4.349	5	30	CIBC	
COc1ccc2[nH]c3c(C)c4ccnc(O)c4c(C)c3c2c1	111889738	PHHARXZXERDTMG-UHFFFAOYSA-N	292.338	4.200	5	30	CIBC	
CCC[N+](C)(C)N1c2ccccc2Sc2cccnc21	263584256	NWVUIIXNGUSMCE-UHFFFAOYSA-N	286.424	4.086	5	30	CIBC	
O=[N+]([O-])c1ccsc1Sc1ccc(Cl)cc1	149455	ZYJACDBKNNRHAQ-UHFFFAOYSA-N	271.750	4.461	5	30	CIBC	
Cc1c2ccncc2c(C)c2c1[nH]c1ccc(N)cc12	13281601	PCLRPEZTOOYTNQ-UHFFFAOYSA-N	261.328	4.068	5	30	CIBC	
C[N+]1(C)CCCC(=C(c2cccs2)c2cccs2)C1	2560282	VLYQYGBYQKDJLK-UHFFFAOYSA-N	290.477	4.482	5	30	CIBC	
O=[N+]([O-])c1cnc2ccc(C3CCC3)cc2c1Cl	584882205	UOUDMVNTMBYAPZ-UHFFFAOYSA-N	262.696	4.064	5	30	CIBC