smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
O=C(O)[C@H]1C[C@@H](S(=O)(=O)[C@@H]2C[C@@H](C(=O)O)[C@H](C(=O)O)C[C@@H]2Cl)[C@H](Cl)C[C@H]1C(=O)O	239038439	DERAMYORCBINPK-SDBMFUTPSA-N	475.299	0.744	50	50	JCGA	
N=C(N)NCCC[C@H](C(=O)CCl)N1CCC[C@H]1C(=O)NC(=O)[C@@H](N)Cc1ccccc1	1775953707	BBLOJOHIPXAIRZ-BBWFWOEESA-N	450.971	0.103	50	50	JCGA	
COc1cc(/C=N/NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc(Br)c1O	1475037	CJUCJJZRLWWYES-CGOBSMCZSA-N	465.264	0.061	50	50	JCGA	
CCS(=O)(=O)N1CCC(NC(=O)Nc2ccc(C(=O)NN=c3nc4ccccn4[nH]3)cc2)CC1	1875353443	STWAIUUJSFGUQU-UHFFFAOYSA-N	486.558	0.844	50	50	JCGA	
N=C(N)NCCC[C@H](C(=O)CCl)N1CCC[C@H]1C(=O)NC(=O)[C@H](N)Cc1ccccc1	1775953709	BBLOJOHIPXAIRZ-ZACQAIPSSA-N	450.971	0.103	50	50	JCGA	
Cn1cc(I)c(C(=O)NNC(=S)Nc2ccc(S(N)(=O)=O)cc2)n1	2857515	YHLKJKRBUGANQB-UHFFFAOYSA-N	480.313	0.304	50	50	JCGA	
Cn1ncc2c(O)nc(=NNC(=O)c3csc(N4CCN(C(=O)OC(C)(C)C)CC4)n3)[nH]c21	1875353371	QHWZZMUOLIRGNB-UHFFFAOYSA-N	475.535	0.761	50	50	JCGA	
N#CC1=C(N)n2c(s/c(=C/c3ccc4c(c3)OCO4)c2=O)=C(C(N)=O)[C@@H]1c1ccc2c(c1)OCO2	12375037	BGSXGMJANNIEGQ-BAJDGBACSA-N	488.481	0.280	50	50	JCGA	
COC(=O)CN1C(=O)C(=NNC(=O)CNC(=O)/C=C\c2ccc(OC)cc2)c2ccccc21	252679717	QFCSSEYZPRLLHG-CQHHWQJESA-N	450.451	0.865	50	50	JCGA	
O=S(=O)(CBr)NC/C=C\CN(C/C=C\CO)S(=O)(=O)CBr	102319529	BCECOZPUYWQIJW-LOKDLIDFSA-N	470.205	0.347	50	50	JCGA	
Cc1nn(C[C@@H](C)C(=O)NNC(=O)c2nn(C)cc2I)c(C)c1[N+](=O)[O-]	2785851	JDIVRFHLWZWWFH-SSDOTTSWSA-N	475.247	0.844	50	50	JCGA	
COC(=O)CN1C(=O)C(=NNC(=O)CNC(=O)/C=C/c2ccc(OC)cc2)c2ccccc21	252679718	QFCSSEYZPRLLHG-KPORDQKOSA-N	450.451	0.865	50	50	JCGA	
CC1(CCC(=O)NCCSSCCC(=O)ON2C(=O)C[C@H](S(=O)(=O)O)C2=O)N=N1	257355002	IQQCZBOXRUAZER-VIFPVBQESA-N	468.535	0.310	50	50	JCGA	
CC(=O)NS(=O)(=O)c1ccc(NC=C2C(=O)N([C@H]3CCS(=O)(=O)C3)C(=O)C(C#N)=C2C)cc1	2082943366	TWRDIVHXGFIQSA-HNNXBMFYSA-N	492.535	0.203	50	50	JCGA	
O=C(CN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C1=O)N1CCOCC1	239433718	YJCKJUMSYSQRHJ-PIQGMWHKSA-N	450.127	0.623	50	50	JCGA	
Cc1cc2ncc(C(=O)NNC(=O)CCc3ccc(S(=O)(=O)N4CCOCC4)cc3)c(C)n2n1	818812770	NEXQHBMUGRQVQL-UHFFFAOYSA-N	486.554	0.761	50	50	JCGA	
CCS(=O)(=O)N1CCC[C@@H](C(=O)NNC(=S)NCCc2ccc(OC)c(OC)c2)C1	13322370	HRQGUGLMNDIREI-OAHLLOKOSA-N	458.606	0.803	50	50	JCGA	
COC(=O)CN1C(=O)C(=NNC(=O)CNC(=O)c2cc(OC)c(OC)c(OC)c2)c2ccccc21	252678276	DAPMAHMMBRBICH-UHFFFAOYSA-N	484.465	0.482	50	50	JCGA	
CC(=O)O[C@@H]1[C@@H](CI)O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	1595921	QSYWOQIXQODCDZ-RKQHYHRCSA-N	458.201	0.505	50	50	JCGA	
COC(=O)CN1C(=O)C(=NNC(=O)CNC(=O)C=Cc2ccc(OC)cc2)c2ccccc21	2049286330	QFCSSEYZPRLLHG-UHFFFAOYSA-N	450.451	0.865	50	50	JCGA	
O=C(CCCC(=O)NNC(=O)c1ccccc1[N+](=O)[O-])NNC(=O)c1ccccc1[N+](=O)[O-]	100049272	OTDMNEBSYSFFLY-UHFFFAOYSA-N	458.387	0.896	50	50	JCGA	
COC(=O)c1ccc(/C=N/NC(=O)COCC(=O)N/N=C/c2ccc(C(=O)OC)cc2)cc1	2325809539	HGVAUPKNYZCYRT-ASIDMNOUSA-N	454.439	0.877	50	50	JCGA	
Nc1nonc1-n1nnc(C(=O)N/N=C\c2ccc(Br)s2)c1CN1CCOCC1	20529048	INOISIWAYAUUDN-WSVATBPTSA-N	482.324	0.653	50	50	JCGA	
Cn1ccc(-c2nnc(SCC(=O)NNC(=S)NC[C@@H]3CCCO3)n2C[C@H]2CCCO2)n1	20613871	PTVYCQKANCVYAR-UONOGXRCSA-N	480.620	0.624	50	50	JCGA	
CC(C)(C)n1ncc2c(O)nc(=NNC(=O)NCc3cccnc3N3CCC[C@H](C(N)=O)C3)[nH]c21	2325878980	DBRGIEOASNLFHF-AWEZNQCLSA-N	482.549	0.632	50	50	JCGA	
CCN(CC)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)C(=O)NN=c1nc2ccccn2[nH]1	1875353570	YKEJKRXJTRJRMH-UHFFFAOYSA-N	457.516	0.214	50	50	JCGA	
N=C(N)NCCC[C@H](C(=O)CCl)N1CCC[C@@H]1C(=O)NC(=O)[C@@H](N)Cc1ccccc1	1775953708	BBLOJOHIPXAIRZ-GVDBMIGSSA-N	450.971	0.103	50	50	JCGA	
O=C(CI)Nc1ccc(C(=O)ON2C(=O)C[C@@H](S(=O)(=O)O)C2=O)cc1	72400556	CULQNACJHGHAER-SECBINFHSA-N	482.208	0.147	50	50	JCGA	in-vitro
CCOC(=O)CC1=C(C(=O)OCC)[C@@]2(C(=O)N1CC(=O)OC)C(C#N)=C(N)Oc1ccccc12	3017145	AUPLRBBJMHSTLC-QHCPKHFHSA-N	469.450	0.796	50	50	JCGA	
CS(=O)(=O)OCCN(CCBr)c1c(C(=O)NCCO)cc([N+](=O)[O-])cc1[N+](=O)[O-]	6733337	AZICEEZSDKZDHX-UHFFFAOYSA-N	499.296	0.403	50	50	JCGA	
CC1(CCC(=O)NCCSSCCC(=O)ON2C(=O)C[C@@H](S(=O)(=O)O)C2=O)N=N1	257355001	IQQCZBOXRUAZER-SECBINFHSA-N	468.535	0.310	50	50	JCGA	
Cc1nn(C[C@H](C)C(=O)NNC(=O)c2nn(C)cc2I)c(C)c1[N+](=O)[O-]	2785852	JDIVRFHLWZWWFH-ZETCQYMHSA-N	475.247	0.844	50	50	JCGA	
COC(=O)CN1C(=O)C(=NNC(=O)CNC(=O)/C=C/c2ccccc2OC)c2ccccc21	252679329	KUUXWZZUKSNIMR-JJUDMPKESA-N	450.451	0.865	50	50	JCGA	
Cc1noc(C)c1S(=O)(=O)N1CCN(CC(=O)/C(C#N)=C2/NN=C3CCCCCN32)CC1	170596652	DENCBJPBACZOPQ-SILNSSARSA-N	461.548	0.695	50	50	JCGA	
Cn1ncc2c(O)nc(=NNC(=O)NCc3cn(C4CCN(C(=O)OC(C)(C)C)CC4)nn3)[nH]c21	1875353340	PKERGYSZPSELGJ-UHFFFAOYSA-N	487.525	0.481	50	50	JCGA	
CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)O[C@H]1CI	25631098	QSYWOQIXQODCDZ-MEBFFEOJSA-N	458.201	0.505	50	50	JCGA	
O=C(NN=c1cnc2ccccc2[nH]1)C(=O)Nc1ccc(N2CCN(C(=O)C3CC3)CC2)nc1	1875353408	RQNZTEDCRGOBEL-UHFFFAOYSA-N	460.498	0.587	50	50	JCGA	
O=C(CN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O)N1CCOCC1	169689763	YJCKJUMSYSQRHJ-RFCWUQKJSA-N	450.127	0.623	50	50	JCGA	
N#CC1=C(N)n2c(s/c(=C/c3ccc4c(c3)OCO4)c2=O)=C(C(N)=O)[C@H]1c1ccc2c(c1)OCO2	12375038	BGSXGMJANNIEGQ-FUVWNOQGSA-N	488.481	0.280	50	50	JCGA	
COC(=O)CN1C(=O)C(=NNC(=O)CNC(=O)C=Cc2ccccc2OC)c2ccccc21	2049286315	KUUXWZZUKSNIMR-UHFFFAOYSA-N	450.451	0.865	50	50	JCGA	
CC1=C(C#N)C(=O)N([C@@H]2CC[S@+](=O)(O)C2)C(=O)/C1=C/N=C1C=CC(=[S@](N)(=O)O)C=C1	334158226	YZQQRXMLGDATDD-CYBMUJFWSA-P	451.506	0.194	50	50	JCGA	
O=C(CCCCCN1C(=O)C=CC1=O)NNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12	31542069	VAPZWEFPQRDVHR-NJSLBKSFSA-N	451.549	0.345	50	50	JCGA	
CCS(=O)(=O)N1CCC[C@H](C(=O)NNC(=S)NCCc2ccc(OC)c(OC)c2)C1	13322372	HRQGUGLMNDIREI-HNNXBMFYSA-N	458.606	0.803	50	50	JCGA	
COc1ccccc1NC(=O)C(=O)NNC(=O)CCCN(C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1	16381703	OUYUKPHPNIEGPQ-UHFFFAOYSA-N	493.498	0.790	50	50	JCGA	
O=C(O)[C@H]1C[C@@H](S(=O)(=O)[C@@H]2C[C@H](C(=O)O)[C@H](C(=O)O)C[C@H]2Cl)[C@@H](Cl)C[C@H]1C(=O)O	230062430	DERAMYORCBINPK-SJVLTBHDSA-N	475.299	0.744	50	50	JCGA	
CCOC(=O)CC1=C(C(=O)OCC)[C@]2(C(=O)N1CC(=O)OC)C(C#N)=C(N)Oc1ccccc12	3017143	AUPLRBBJMHSTLC-HSZRJFAPSA-N	469.450	0.796	50	50	JCGA	
N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1)C(=O)CCl	26376363	KWPACVJPAFGBEQ-IKGGRYGDSA-N	450.971	0.103	50	50	JCGA	biogenic,in-vivo
O=Cc1c(OCC(=O)NCc2ccccc2S(=O)(=O)N2CCCCC2)cccc1B(O)O	2325825986	KPWYFQGRYVEGQS-UHFFFAOYSA-N	460.317	0.049	50	50	JCGA	
Cn1ccc(-c2nnc(SCC(=O)NNC(=S)NC[C@H]3CCCO3)n2C[C@H]2CCCO2)n1	20613872	PTVYCQKANCVYAR-ZIAGYGMSSA-N	480.620	0.624	50	50	JCGA	
C/C(O)=C(\C(=O)/C=C(\C)O)C(=O)Oc1cc(C)oc(=O)c1/C(C)=N/NC(=O)C[C@@H](O)C(=O)O	229069415	JFACYWOCEYDUMQ-UKWYCTGWSA-N	466.399	0.392	50	50	JCGA	
COC(=O)c1ccc(C(=O)OC)c(NC=C2C(=O)N([C@@H]3CCS(=O)(=O)C3)C(=O)C(C#N)=C2C)c1	2082927030	XAGCBIJHTTUYSR-CQSZACIVSA-N	487.490	0.952	50	50	JCGA	
O=C(CI)Nc1ccc(C(=O)ON2C(=O)C[C@H](S(=O)(=O)O)C2=O)cc1	2516003	CULQNACJHGHAER-VIFPVBQESA-N	482.208	0.147	50	50	JCGA	in-vitro
Cn1ccc(-c2nnc(SCC(=O)NNC(=S)NC[C@@H]3CCCO3)n2C[C@@H]2CCCO2)n1	20613869	PTVYCQKANCVYAR-KBPBESRZSA-N	480.620	0.624	50	50	JCGA	
COC(=O)CN1C(=O)C(=NNC(=O)CNC(=O)/C=C\c2ccccc2OC)c2ccccc21	252679330	KUUXWZZUKSNIMR-VFJBFCSBSA-N	450.451	0.865	50	50	JCGA	
Cn1ccc(-c2nnc(SCC(=O)NNC(=S)NC[C@H]3CCCO3)n2C[C@@H]2CCCO2)n1	20613870	PTVYCQKANCVYAR-KGLIPLIRSA-N	480.620	0.624	50	50	JCGA	
CC(=O)NS(=O)(=O)c1ccc(NC=C2C(=O)N([C@@H]3CCS(=O)(=O)C3)C(=O)C(C#N)=C2C)cc1	2082943367	TWRDIVHXGFIQSA-OAHLLOKOSA-N	492.535	0.203	50	50	JCGA	
COC(=O)c1ccc(C(=O)OC)c(NC=C2C(=O)N([C@H]3CCS(=O)(=O)C3)C(=O)C(C#N)=C2C)c1	2082927029	XAGCBIJHTTUYSR-AWEZNQCLSA-N	487.490	0.952	50	50	JCGA	
CC(C)(C)n1ncc2c(O)nc(=NNC(=O)NCc3cccnc3N3CCC[C@@H](C(N)=O)C3)[nH]c21	2325878981	DBRGIEOASNLFHF-CQSZACIVSA-N	482.549	0.632	50	50	JCGA