smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CC1(C)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O	32224774	ZMFJNUQBOWXLCQ-UHFFFAOYSA-N	280.327	3.008	10	30	CGCC	
CC(=O)N[C@@H](c1ccc(Cl)cc1)c1ccccc1O	44137946	CZXBZSJEVLDNLX-HNNXBMFYSA-N	275.735	3.271	10	30	CGCC	
CC(=O)Nc1ccc(/N=N/c2ccc(O)c(C(=O)O)c2)cc1	4571266	RJUGZVKZEAXWKP-ISLYRVAYSA-N	299.286	3.464	10	30	CGCC	
CC1=C[C@H](/N=N/c2cn(C)c3ccccc23)N(C)N1C	223664344	CJCDIHCQTVKDGT-XNSRXUQDSA-N	269.352	3.284	10	30	CGCC	
Nc1cnc(Sc2ccc(C(F)(F)F)cn2)s1	226767572	IETMUGDOICRXQS-UHFFFAOYSA-N	277.296	3.290	10	30	CGCC	
CC(C)(C)OC(=O)N1CC[C@@](CN=[N+]=[N-])(C(F)(F)F)C1	669371512	BRTJIEVGKYXKIQ-JTQLQIEISA-N	294.277	3.486	10	30	CGCC	
O=C1CS[C@H](c2ccccc2O)N1Cc1ccccc1	101173	WFJWESYITGPHBR-MRXNPFEDSA-N	285.368	3.166	10	30	CGCC	
CN(C)c1ccc([C@H]2CC(=O)c3ccccc3N2)cc1	173007	MEQPDRFANGIVLX-MRXNPFEDSA-N	266.344	3.492	10	30	CGCC	
CSc1nc(O)c(N=Nc2ccc(F)cc2F)c(O)n1	253916633	WARCUVVJOPINGX-UHFFFAOYSA-N	298.274	3.303	10	30	CGCC	
O=c1cc(-c2ccc(F)c(F)c2)c2ccc(O)c(O)c2o1	1529596325	JBPDSHVOAFOGJK-UHFFFAOYSA-N	290.221	3.149	10	30	CGCC	
O=C1CS[C@@H](c2ccccc2O)N1Cc1ccccc1	101176	WFJWESYITGPHBR-INIZCTEOSA-N	285.368	3.166	10	30	CGCC	
COc1ccc(N(C)CCN(C)c2ccccc2)cc1	32190410	QQFLECXFVHIRBD-UHFFFAOYSA-N	270.376	3.268	10	30	CGCC	
Cc1cc(C(C)(C)C)c(C)c(CN2CCOCC2)c1O	141743482	WXCJDPZMVFVADC-UHFFFAOYSA-N	277.408	3.139	10	30	CGCC	
CN1CCOc2cc(/C=C3\C(=O)Nc4ccccc43)ccc21	12368807	JSHQJHMUAANGOG-UVTDQMKNSA-N	292.338	3.008	10	30	CGCC	
CCN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3	27518486	YPNFSVPDCPRGIG-CQSZACIVSA-N	281.355	3.240	10	30	CGCC	
CN(C)c1ccc([C@@H]2CC(=O)c3ccccc3N2)cc1	173008	MEQPDRFANGIVLX-INIZCTEOSA-N	266.344	3.492	10	30	CGCC	
Nc1cccc2c1C(=O)c1c(Cl)ccc(Cl)c1C2=O	5421020	CNSNLRXGBRBCAU-UHFFFAOYSA-N	292.121	3.351	10	30	CGCC	
CN(C)Cc1c(O)ccc2c(=O)cc(-c3ccccc3)oc12	1996472	CTTNILKNJDAMIA-UHFFFAOYSA-N	295.338	3.227	10	30	CGCC	
CC1=C[C@@H](/N=N/c2cn(C)c3ccccc23)N(C)N1C	223664386	CJCDIHCQTVKDGT-MWWIPNPYSA-N	269.352	3.284	10	30	CGCC	
CCC=C1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O	32224782	UORSDKIDYPKOBA-UHFFFAOYSA-N	292.338	3.318	10	30	CGCC	
COc1cc2c(cc1OC)[C@H](C)N(c1ccc(N)cc1)CC2	5424804	NXBGECSRPXMFSH-LBPRGKRZSA-N	298.386	3.410	10	30	CGCC	
Cc1ccc(C2C(=O)c3ccccc3C2=O)c(C)c1	100790685	JMYHHWKXFCFDSK-UHFFFAOYSA-N	250.297	3.466	10	30	CGCC	
CC(C)(C)OC(=O)NC[C@@]1(CN=[N+]=[N-])CC12CCC2	1535645842	NZFYGKWPAIJWEA-CYBMUJFWSA-N	266.345	3.382	10	30	CGCC	
O=C1Nc2ccccc2C1=Cc1cccn1-c1nccs1	2265278971	MOUSHDYNDZGDRA-UHFFFAOYSA-N	293.351	3.427	10	30	CGCC	
COc1ccc(C(=O)C(=O)c2ccc(C)cc2)cc1	21996441	CQFFMVFLXKJIHS-UHFFFAOYSA-N	254.285	3.069	10	30	CGCC	
CSC1=NC(=O)C(=Cc2ccc(F)cc2)S1	2265233848	WYSGACXKJXBFSB-UHFFFAOYSA-N	253.323	3.159	10	30	CGCC	
CN(C)/N=N/c1ccc(C(=O)c2ccccc2)cc1	5957202	JCUWPEIPTCHCJW-WUKNDPDISA-N	253.305	3.478	10	30	CGCC	
FC(F)(F)c1ccc(-c2noc(-c3csnn3)n2)cc1	106126	RLLTYOWHTMFMHW-UHFFFAOYSA-N	298.249	3.274	10	30	CGCC	
Clc1cccc(/N=N/N2CCOCC2)c1Cl	18119649	KIZLBDPJRYJKAF-BUHFOSPRSA-N	260.124	3.324	10	30	CGCC	
COc1cc2oc(=O)cc3c4cc(O)c(O)cc4oc(c1)c23	14820634	KOCNWAKMXCTCIO-UHFFFAOYSA-N	298.250	3.112	10	30	CGCC	
Nc1ccc(OC(F)(F)[C@H](F)C(F)(F)F)cc1	32625276	NYNKODGXQLUBKF-SSDOTTSWSA-N	259.149	3.141	10	30	CGCC	
CCCC[C@@H](CC)COC(=O)c1cc(O)c(O)c(O)c1	5821806	MTPIQEWGULCIPM-SNVBAGLBSA-N	282.336	3.177	10	30	CGCC	
CC1=NN(c2ccccc2)C(=O)/C1=C/c1ccc(C#N)cc1	100251214	UMUQTYNOUWQGNJ-GZTJUZNOSA-N	287.322	3.364	10	30	CGCC	
CSC1=NC(=O)C(=Cc2sccc2C)S1	2265233886	CXJJJCSWZCXITI-UHFFFAOYSA-N	255.389	3.390	10	30	CGCC	
CC(=O)N[C@H](c1ccc(Cl)cc1)c1ccccc1O	44137948	CZXBZSJEVLDNLX-OAHLLOKOSA-N	275.735	3.271	10	30	CGCC	
Nc1ccc(OC(F)(F)[C@@H](F)C(F)(F)F)cc1	32625275	NYNKODGXQLUBKF-ZETCQYMHSA-N	259.149	3.141	10	30	CGCC	
CN(C)c1ccc([C@H]2OC(=O)c3cc(N(C)C)ccc32)cc1	5140600	TYIHCISAZQHKHT-QGZVFWFLSA-N	296.370	3.078	10	30	CGCC	
CN(C(=O)OC(C)(C)C)[C@H]1CC[C@@H](N=[N+]=[N-])CC1	958719504	DLUHNGWIEOKCGR-AOOOYVTPSA-N	254.334	3.475	10	30	CGCC	
Nc1ncccc1OCc1cccc2ccccc12	20148994	SZANYTFSQVBOBA-UHFFFAOYSA-N	250.301	3.396	10	30	CGCC	in-vivo
N/N=N/c1cc(F)c(-c2ccc([N+](=O)[O-])cc2)c(F)c1	223494826	RBIIVLAGVKWXSW-UHFFFAOYSA-N	278.218	3.497	10	30	CGCC	
Cc1ccc(C#CC(=O)C#Cc2ccc(C)cc2)cc1	32255942	LZRRKCOYRSDPQD-UHFFFAOYSA-N	258.320	3.276	10	30	CGCC	
CC1=NN(c2ccc(C)cc2)C(=O)C1=C1SCCS1	104733	CLEJAHWATHSESC-UHFFFAOYSA-N	290.413	3.409	10	30	CGCC	
N#CC1(C#N)C(c2ccc(Cl)c(Cl)c2)C1(C#N)C#N	137894	NTBASXUMHLUNPR-UHFFFAOYSA-N	287.109	3.158	10	30	CGCC	
COc1cccc(NC(=S)NNc2ccccc2)c1	172013	PLFVUTKBVIQHKB-UHFFFAOYSA-N	273.361	3.009	10	30	CGCC	
Cc1cc(/N=N/c2cccc(S(=O)(=O)O)c2)ccc1N	5160108	FBUUCZBKPYYEEE-FOCLMDBBSA-N	291.332	3.239	10	30	CGCC	
[N-]=[N+]=NC1CCN(C(=O)OCc2ccccc2)CC1	205695950	HYHAMKPNWDJSEP-UHFFFAOYSA-N	260.297	3.098	10	30	CGCC	
CN(C)c1ccc([C@@H]2OC(=O)c3cc(N(C)C)ccc32)cc1	5140614	TYIHCISAZQHKHT-KRWDZBQOSA-N	296.370	3.078	10	30	CGCC	
Nc1nc(N)c(Cc2ccccc2)cc1Cc1ccccc1	35588666	ZYVIYRBHEPOKRM-UHFFFAOYSA-N	289.382	3.428	10	30	CGCC	
CCOC(=O)CCCc1ccc(/N=N/N(C)C)cc1	100340872	RIYTVOORXZWMJY-FOCLMDBBSA-N	263.341	3.133	10	30	CGCC	
Cc1ccc(N=Nc2ccc(N(CCO)CCO)cc2)cc1	606513279	MJHLEBFJKCVIER-UHFFFAOYSA-N	299.374	3.201	10	30	CGCC	
O=C1Nc2c(Cl)ccc(O)c2C2(CCCCC2)N1	28380202	DHMOUHKNWPAATO-UHFFFAOYSA-N	266.728	3.340	10	30	CGCC	
C#CCC1(c2ccccc2)C(=O)c2ccccc2C1=O	162758	XAMKVRUBAVFCHK-UHFFFAOYSA-N	260.292	3.027	10	30	CGCC	
CC(C)(C)OC(=O)N1CC[C@@H](CN=[N+]=[N-])C(F)(F)C1	238857072	YAFWIGDYKRCTSH-QMMMGPOBSA-N	276.287	3.189	10	30	CGCC	
Cc1cc(Cl)cc2c1N[C@@H](C(=O)O)[C@H]1CC=C[C@@H]21	105833786	QGBJKSXGAYOVCU-GBIKHYSHSA-N	263.724	3.187	10	30	CGCC	
[N-]=[N+]=NCc1ccc(I)cc1	83850094	WFOUPLLWWNGDPY-UHFFFAOYSA-N	259.050	3.102	10	30	CGCC	
CC(C)(C)OC(=O)N1CC[C@](CN=[N+]=[N-])(C(F)(F)F)C1	669371513	BRTJIEVGKYXKIQ-SNVBAGLBSA-N	294.277	3.486	10	30	CGCC	
Cc1ccc(C)n1-c1cc([N+](=O)[O-])ccc1-n1ccnc1	118000	OBJQIZCNDRLMHI-UHFFFAOYSA-N	282.303	3.188	10	30	CGCC	
CCCC[C@H](CC)COC(=O)c1cc(O)c(O)c(O)c1	5822126	MTPIQEWGULCIPM-JTQLQIEISA-N	282.336	3.177	10	30	CGCC	
[N-]=[N+]=NCc1ccccc1I	35940620	NAZLSCZYFOAARQ-UHFFFAOYSA-N	259.050	3.102	10	30	CGCC	
CCN1C(=O)C(=CNc2cccc(Cl)c2)SC1=S	2265279787	VDXWSOSOUPIPSZ-UHFFFAOYSA-N	298.820	3.474	10	30	CGCC	
CCCCOc1ccc(N2C(=O)CSC2=S)cc1	4377265	VCYDIIPQDUJUAA-UHFFFAOYSA-N	281.402	3.230	10	30	CGCC	
O=C(O)c1ccccc1/N=[N+](/[O-])c1ccccc1C(=O)O	95863301	MBUVKGDWMUDLBP-FOCLMDBBSA-N	286.243	3.009	10	30	CGCC	
Nc1ncccc1OCc1ccccc1C(F)(F)F	34283788	DIVSEFVCSVCCSB-UHFFFAOYSA-N	268.238	3.262	10	30	CGCC	
O=C(O)Cc1cccc(/N=N/c2cccc(CC(=O)O)c2)c1	6092306	WBMIICFYKRWOBJ-ISLYRVAYSA-N	298.298	3.356	10	30	CGCC	
Nc1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)c(N)c1	5161819	RBTJRVXVFMHGPM-FOCLMDBBSA-N	257.253	3.175	10	30	CGCC	
CC(C)CCCCCOC(=O)c1cc(O)c(O)c(O)c1	5758439	GJCYPSBOSGWHEO-UHFFFAOYSA-N	282.336	3.177	10	30	CGCC	
N[C@@H](Cc1ccc(N=Nc2ccccc2)cc1)C(=O)O	642884315	FIJMKZXEEUMYAE-AWEZNQCLSA-N	269.304	3.056	10	30	CGCC	
Oc1ccc(CCCCc2ccc(O)c(O)c2)cc1O	28896217	JMYXNUMGPRHHBC-UHFFFAOYSA-N	274.316	3.074	10	30	CGCC	
CC(C)(C)OC(=O)NC[C@]1(CN=[N+]=[N-])CC12CCC2	1535645843	NZFYGKWPAIJWEA-ZDUSSCGKSA-N	266.345	3.382	10	30	CGCC	
CC(C)(C)OC(=O)N1CC[C@H](CN=[N+]=[N-])C(F)(F)C1	238857071	YAFWIGDYKRCTSH-MRVPVSSYSA-N	276.287	3.189	10	30	CGCC