smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Cn1c(=O)c2c(nc(N3CCOCC3)n2CC=O)n(C)c1=O	5360503	ZDMUUALZBBEVRH-UHFFFAOYSA-N	307.310	-1.531	30	50	DAEA	
CC(C)(O)[C@H]1[C@H]2OC(=O)[C@H]1[C@@]1(O)[C@@H]3O[C@@H]3[C@@]3(CO3)[C@@]1(C)[C@H]2O	1772820078	IZLYIEOSKVYJIP-JJCJJFMGSA-N	312.318	-1.423	30	50	DAEA	
CN(C)c1ccc(/C=N/[C@H]2[C@H](O)[C@H](O)[C@@H](CO)O[C@H]2O)cc1	245253557	HJAWJHKKIRRCDA-JRCOVWTOSA-N	310.350	-1.029	30	50	DAEA	
N#Cc1ccc(NCC(=O)N2CC(NS(N)(=O)=O)C2)cc1	585128682	KEFYZPADKKWPQM-UHFFFAOYSA-N	309.351	-1.026	30	50	DAEA	
NCCONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O	207610051	RSBPYSTVZQAADE-RQJHMYQMSA-N	324.315	-2.004	30	50	DAEA	
Cc1nc(C#N)c(N(C)C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO)o1	238882175	CPIZGKGHLSPDAB-VLEAKVRGSA-N	301.299	-2.273	30	50	DAEA	
Cn1cc(N2CCN(C(=O)Cn3cnc(C#N)n3)CC2=O)cn1	331596123	ABXGPKFLPIIVMA-UHFFFAOYSA-N	314.309	-1.241	30	50	DAEA	
C#CCOc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1	407947201	MNCRZMCYCBVMQA-WOUKDFQISA-N	321.293	-1.968	30	50	DAEA	
C[C@H]1CN(c2[nH]c(=O)n(C)c(=O)c2C#N)C[C@@H](C)S1(=O)=O	1364561905	PGVGRBVNZFFGJH-OCAPTIKFSA-N	312.351	-1.043	30	50	DAEA	
CN1C[C@H]2CN(c3c(C#N)c(=O)n(C)c(=O)n3C)CCN2C1=O	369680902	FXNFBCCLVJZJLP-VIFPVBQESA-N	318.337	-1.488	30	50	DAEA	
CN1CC(=O)OB(c2cn(-c3ccccc3)nn2)OC(=O)C1	169794870	HTDHAOUYVRWZCP-UHFFFAOYSA-N	300.083	-1.006	30	50	DAEA	
Cc1ccc(S(=O)(=O)O[C@H](C=O)[C@H](O)[C@H](O)CO)cc1	4566264	BTIPFNWZSBBFNB-IJLUTSLNSA-N	304.320	-1.018	30	50	DAEA	
Cc1ccc(S(=O)(=O)O[C@H](C=O)[C@@H](O)[C@H](O)CO)cc1	4566266	BTIPFNWZSBBFNB-UTUOFQBUSA-N	304.320	-1.018	30	50	DAEA	
CN(C)C[C@@H](O)CN1CCN(c2nc(=N)c(C#N)c[nH]2)CC1	670437289	OCPMKSWBKFLACC-GFCCVEGCSA-N	305.386	-1.195	30	50	DAEA	
Cn1ccnc1C1(O)CN(c2[nH]c(=O)n(C)c(=O)c2C#N)C1	1413921882	YOGRHKJPKAZWSN-UHFFFAOYSA-N	302.294	-1.613	30	50	DAEA	
CN(C)c1ccc(/C=N/[C@H]2[C@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O)cc1	245253558	HJAWJHKKIRRCDA-VSZINZMISA-N	310.350	-1.029	30	50	DAEA	
CC1(C)CC(=O)C=C(C(=O)N2CCN3C(=O)CNC(=O)[C@H]3C2)O1	65456655	CRDLZUYCLYUKJO-SNVBAGLBSA-N	321.333	-1.193	30	50	DAEA	
CC1=C[C@@H]2O[C@H]3[C@H](O)[C@H](O)[C@@](C)([C@]34CO4)[C@]2(CO)[C@H](O)C1=O	257554580	UKOTXHQERFPCBU-SVMQWQBDSA-N	312.318	-1.867	30	50	DAEA	
CN(C)C[C@H](O)CN1CCN(c2nc(=N)c(C#N)c[nH]2)CC1	670437290	OCPMKSWBKFLACC-LBPRGKRZSA-N	305.386	-1.195	30	50	DAEA	
CN1CC(=O)OB(c2c(Br)cnn2C)OC(=O)C1	170175332	XXNOMOPTWQHLII-UHFFFAOYSA-N	315.920	-1.090	30	50	DAEA	
C=C1CCO[C@]2([C@@H](O)[C@@](C)(O)CO)NC(=O)[C@@]1(O)NC2=O	1481737	WOUDXEYYJPOSNE-VKZDFBPFSA-N	302.283	-3.302	30	50	DAEA	biogenic,in-vitro
C=C1CCO[C@]2([C@@H](O)[C@](C)(O)CO)NC(=O)[C@@]1(O)NC2=O	4099038	WOUDXEYYJPOSNE-BWWFWGKFSA-N	302.283	-3.302	30	50	DAEA	in-vitro
C=CCN1C[C@@]2(C(=O)O)CN(C(=O)Cn3cncn3)C[C@H]2C1=O	72457968	BCCPEPXHCHHJEY-IINYFYTJSA-N	319.321	-1.164	30	50	DAEA	
CC1=C[C@H]2O[C@@H]3[C@H](O)[C@@H](O)[C@@](C)([C@]34CO4)[C@@]2(CO)[C@H](O)C1=O	12496319	UKOTXHQERFPCBU-XBXCNEFVSA-N	312.318	-1.867	30	50	DAEA	biogenic,in-vitro
Cc1ccc(S(=O)(=O)O[C@H](C=O)[C@H](O)[C@@H](O)CO)cc1	25664490	BTIPFNWZSBBFNB-QJPTWQEYSA-N	304.320	-1.018	30	50	DAEA	
Cc1ccc(S(=O)(=O)O[C@H](C=O)[C@@H](O)[C@@H](O)CO)cc1	25664480	BTIPFNWZSBBFNB-TUAOUCFPSA-N	304.320	-1.018	30	50	DAEA	
O=C(CCC(=O)ON1C(=O)CCC1=O)ON1C(=O)CCC1=O	1420564	ZSNFGVQUPMRCIP-UHFFFAOYSA-N	312.234	-1.019	30	50	DAEA	biogenic
CN1C[C@@H]2CN(c3c(C#N)c(=O)n(C)c(=O)n3C)CCN2C1=O	369680901	FXNFBCCLVJZJLP-SECBINFHSA-N	318.337	-1.488	30	50	DAEA	
CN(C)c1ccc(/C=N/[C@@H]2[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]2O)cc1	245253555	HJAWJHKKIRRCDA-GHEXVWDQSA-N	310.350	-1.029	30	50	DAEA	
N/C(=N\O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12	34093234	UJSNJRHHJZOXPZ-JTFADIMSSA-N	324.297	-2.281	30	50	DAEA	
C=CCN1C[C@]2(C(=O)O)CN(C(=O)Cn3cncn3)C[C@@H]2C1=O	216909412	BCCPEPXHCHHJEY-YGRLFVJLSA-N	319.321	-1.164	30	50	DAEA	
C#CCCC1(CCNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)CN)N=N1	2325900861	MFFDJJHMUILICV-MNOVXSKESA-N	307.354	-1.011	30	50	DAEA	
N[C@H](CCC(=O)N[C@H](CS)C(=O)NCC(=O)O)C(=O)O	3830894	RWSXRVCMGQZWBV-PHDIDXHHSA-N	307.328	-2.206	30	50	DAEA	biogenic,in-vitro
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)NCC(=O)NO	4507552	WFURCOXZZPMXOC-UWVGGRQHSA-N	300.359	-1.109	30	50	DAEA	in-vitro
N[C@@H](CCC(=O)N[C@H](CS)C(=O)NCC(=O)O)C(=O)O	3830892	RWSXRVCMGQZWBV-NTSWFWBYSA-N	307.328	-2.206	30	50	DAEA	biogenic,in-vitro
C#CCNC(=O)[C@@H](C)N1CCN(C(=O)CN(C)C(=O)C=C)CC1	1875367074	XUFJQKJGXJBXLJ-CYBMUJFWSA-N	320.393	-1.087	30	50	DAEA	
C#CCOCCOCCN(CCOCCO)CCOCCO	616568538	SYALILPHJRBSKH-UHFFFAOYSA-N	319.398	-1.027	30	50	DAEA	
CC1(C)CC(=O)C=C(C(=O)N2CCN3C(=O)CNC(=O)[C@@H]3C2)O1	65456651	CRDLZUYCLYUKJO-JTQLQIEISA-N	321.333	-1.193	30	50	DAEA	
N[C@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O	3830893	RWSXRVCMGQZWBV-RITPCOANSA-N	307.328	-2.206	30	50	DAEA	biogenic,in-vitro
C/C(O)=N/[C@H]1[C@@H](O)O[C@H](COP(=O)(O)O)[C@H](O)[C@@H]1O	30725927	BRGMHAYQAZFZDJ-CBQIKETKSA-N	301.188	-2.120	30	50	DAEA	in-vitro,metabolite
N/C(=N/O)c1nc(N2CCOCC2)nc(N2CCOCC2)n1	4653301	CUVYIRKSQLNWRG-UHFFFAOYSA-N	309.330	-1.361	30	50	DAEA	
Cc1nc(C#N)c(N(C)C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)o1	238882177	CPIZGKGHLSPDAB-XWLWVQCSSA-N	301.299	-2.273	30	50	DAEA	
CC(C)C[C@@H](NC(=O)[C@H]1CCCN1)C(=O)NCC(=O)NO	4507558	WFURCOXZZPMXOC-NXEZZACHSA-N	300.359	-1.109	30	50	DAEA	in-vitro
CS(=O)(=O)OCCOCCOCCOS(C)(=O)=O	72400658	MPXIHGYFUPBCPK-UHFFFAOYSA-N	306.358	-1.028	30	50	DAEA	in-vitro
CC1=C[C@@H]2O[C@H]3[C@H](O)[C@H](O)[C@@](C)([C@]34CO4)[C@@]2(CO)[C@@H](O)C1=O	257554579	UKOTXHQERFPCBU-PHISAGDGSA-N	312.318	-1.867	30	50	DAEA	
Cc1nc(C#N)c(N(C)C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)o1	238882179	CPIZGKGHLSPDAB-ZRUFSTJUSA-N	301.299	-2.273	30	50	DAEA	
C[C@@H](C#N)C(=O)N1CCC[C@@H](NC(=O)[C@@H]2CC(=O)NC(=O)N2)C1	965990808	MWYRTVBRPMLFHP-AEJSXWLSSA-N	321.337	-1.149	30	50	DAEA	
CC(C)C[C@H](NC(=O)[C@H]1CCCN1)C(=O)NCC(=O)NO	4507556	WFURCOXZZPMXOC-ZJUUUORDSA-N	300.359	-1.109	30	50	DAEA	in-vitro
C/C(O)=N/[C@H]1[C@H](O)O[C@H](COP(=O)(O)O)[C@H](O)[C@@H]1O	13513381	BRGMHAYQAZFZDJ-JAJWTYFOSA-N	301.188	-2.120	30	50	DAEA	in-vivo,metabolite
CCn1cc(C#N)c(=O)n(CCS(=O)(=O)N(C)C)c1=O	285238401	QZZRMGVVQMHAIV-UHFFFAOYSA-N	300.340	-1.207	30	50	DAEA	
O=C(CCOCCN1C(=O)C=CC1=O)ON1C(=O)CCC1=O	110715794	AMRJPIJPLBUEHO-UHFFFAOYSA-N	310.262	-1.075	30	50	DAEA	
C[C@H]1CN(c2[nH]c(=O)n(C)c(=O)c2C#N)C[C@H](C)S1(=O)=O	1364561912	PGVGRBVNZFFGJH-YUMQZZPRSA-N	312.351	-1.043	30	50	DAEA	
CN(C)c1ccc(/C=N/[C@@H]2[C@H](O)O[C@H](CO)[C@H](O)[C@@H]2O)cc1	245253556	HJAWJHKKIRRCDA-GMSUJVBKSA-N	310.350	-1.029	30	50	DAEA	
C[C@@H]1CN(c2[nH]c(=O)n(C)c(=O)c2C#N)C[C@@H](C)S1(=O)=O	1364561896	PGVGRBVNZFFGJH-HTQZYQBOSA-N	312.351	-1.043	30	50	DAEA	
N#C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1	4096638	NVLTYOJHPBMILU-YOVYLDAJSA-N	311.290	-1.227	30	50	DAEA	biogenic,in-man
N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O	3830891	RWSXRVCMGQZWBV-WDSKDSINSA-N	307.328	-2.206	30	50	DAEA	endogenous,fda
CN1CCO[C@@H]2CN(c3c(C#N)c(=O)n(C)c(=O)n3C)C[C@@H]21	153109870	QSLOLVNJXUBIQQ-WDEREUQCSA-N	305.338	-1.525	30	50	DAEA	
C[C@H](C#N)C(=O)N1CCC[C@@H](NC(=O)[C@@H]2CC(=O)NC(=O)N2)C1	965990809	MWYRTVBRPMLFHP-BBBLOLIVSA-N	321.337	-1.149	30	50	DAEA	
C#CCNC(=O)CN1CCN(C(=O)[C@@H]2CCCCC(=O)N2)CC1	408515114	XOKLBRWTPMAIPB-ZDUSSCGKSA-N	320.393	-1.061	30	50	DAEA	
C#CCNC(=O)CN1CCN(C(=O)[C@H]2CCCCC(=O)N2)CC1	408515113	XOKLBRWTPMAIPB-CYBMUJFWSA-N	320.393	-1.061	30	50	DAEA	
Cc1nc(C#N)c(N(C)C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)o1	238882173	CPIZGKGHLSPDAB-NAKRPEOUSA-N	301.299	-2.273	30	50	DAEA	
CC1=C[C@H]2O[C@@H]3[C@H](O)[C@@H](O)[C@@](C)([C@@]34CO4)[C@@]2(CO)[C@H](O)C1=O	4097018	UKOTXHQERFPCBU-YQPARWETSA-N	312.318	-1.867	30	50	DAEA	endogenous,in-man
CC(C)C[C@@H](NC(=O)[C@@H]1CCCN1)C(=O)NCC(=O)NO	4507553	WFURCOXZZPMXOC-VHSXEESVSA-N	300.359	-1.109	30	50	DAEA	in-vitro
CC(=N\Oc1no[n+]([O-])c1C)/C(N)=N/Oc1no[n+]([O-])c1C	22205674	ZJINYWLRYJZQBW-NYYWCZLTSA-N	313.230	-1.348	30	50	DAEA	
C#CCNC(=O)[C@H](C)N1CCN(C(=O)CN(C)C(=O)C=C)CC1	1875367075	XUFJQKJGXJBXLJ-ZDUSSCGKSA-N	320.393	-1.087	30	50	DAEA	
CC1=C[C@@H]2O[C@H]3[C@H](O)[C@H](O)[C@@](C)([C@]34CO4)[C@@]2(CO)[C@H](O)C1=O	257554581	UKOTXHQERFPCBU-XGBMOFDGSA-N	312.318	-1.867	30	50	DAEA