smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
O=P(O)(O)OCCN(CCOP(=O)(O)O)CCOP(=O)(O)O	31290800	UITHHINVTNPXDF-UHFFFAOYSA-N	389.127	-1.384	0	30	GAAC	
N=C(N)Nc1nc(CSCCC(=N)NS(N)(=O)=O)c(C(N)=O)s1	585123378	ZMZZLZRKMRLMDV-UHFFFAOYSA-N	380.481	-1.059	0	30	GAAC	
CC(=O)N[C@@H]1[C@H](O)O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O	245204978	KFEUJDWYNGMDBV-RGUQNBQLSA-N	383.350	-5.253	0	30	GAAC	
CC(=O)N[C@@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O	44960094	KFEUJDWYNGMDBV-VNEIYGFNSA-N	383.350	-5.253	0	30	GAAC	
C[C@H](SC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)C(=O)NCC(=O)O	33611524	ALIAQOABEFSRDU-ZETCQYMHSA-N	383.386	-1.717	0	30	GAAC	
Nc1ncnc2c1nc(Cl)n2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	38580964	DMKPWSUIRIENJW-UUOKFMHZSA-N	381.669	-1.210	0	30	GAAC	
CN1CCN(c2nc3c(=O)[nH]c(N)nc3n2[C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)CC1	12340640	HDCQGHNJHFUBMS-PYSAPBNWSA-N	381.393	-2.935	0	30	GAAC	
C[C@H](N)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)C1(C(N)=O)C(=O)CCCC1=O	199081602	LKPNTQLGZPTVEM-DCAQKATOSA-N	394.428	-1.808	0	30	GAAC	
N[C@H](CCC(=O)N[C@H](CS)C(=O)N(CC(=O)O)S(=O)(=O)O)C(=O)O	116408357	VLSLPWKXPMKTLB-PHDIDXHHSA-N	387.392	-2.691	0	30	GAAC	
CC(=O)N[C@@H]1[C@@H](O)C[C@](Oc2ccccc2)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	44171895	FLOVUNWVDMMYKY-WTUOYXTGSA-N	385.369	-1.785	0	30	GAAC	
CCOC(=O)N1CCN(C[C@@H](O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)CC1	19925069	OFYFOBRWPMFJBB-GFCCVEGCSA-N	394.432	-1.431	0	30	GAAC	
CO[C@H]1O[C@@]2(C)CC(=O)[C@H]3C[C@@]2(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@]13CO	256099255	FICAFDZLGACQCA-ROJOFWKQSA-N	390.385	-2.726	0	30	GAAC	
CO[C@@]1(C)OC[C@H]2O[C@H](O[C@@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O1	604970771	GPHQAYOJGDRUCF-DDIDUPQISA-N	398.361	-4.013	0	30	GAAC	
C[C@@H](SC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)C(=O)NCC(=O)O	33611523	ALIAQOABEFSRDU-SSDOTTSWSA-N	383.386	-1.717	0	30	GAAC	
CC(=O)N[C@H]1[C@@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H]1O	77269588	ACKXCNXSQYSCQN-NKTQMSGFSA-N	383.350	-5.253	0	30	GAAC	in-vitro
Nc1ncnc2c1ncn2[C@@H]1O[C@@H]([P@@]2(=O)NCCCO2)[C@@H](O)[C@@H](O)[C@@H]1O	223747755	UXWAQONLIBXEDI-CULNGWFESA-N	386.305	-1.451	0	30	GAAC	
OC[C@H]1O[C@H](OSO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O	113155338	BKYAWQVFFZMUBI-WSWWMNSNSA-N	390.363	-4.817	0	30	GAAC	
CC(=O)N[C@H]1[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@@H](CO)O[C@H]1O	245204977	KFEUJDWYNGMDBV-PGHOFQRUSA-N	383.350	-5.253	0	30	GAAC	
O=P(O)(O)O[C@@H](OS)[C@H]1O[C@@H](n2cnc3cncnc32)[C@H](O)[C@@H]1O	223527094	LDEMODKZHCKMNR-ZABDLSDTSA-N	380.275	-1.258	0	30	GAAC	
COC(=O)/C=C/C(=O)NC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O	6482139	GHFSCLVMNYRWQP-VFZNBBLXSA-N	379.369	-1.323	0	30	GAAC	in-vitro
Nc1nc2c(nc(N3CCCCCC3)n2[C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]1	2102296	HCIHYPOLAFOMQJ-AEHQLWAISA-N	380.405	-1.306	0	30	GAAC	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)n2ccnc2)[C@@H](O)[C@H]1O	31474705	ZZVDSVGETAFWNA-QYVSTXNMSA-N	397.288	-1.111	0	30	GAAC	
O=c1[nH]c(=O)c2[nH]c(=O)n([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1	4096075	YWNXQSHHYSTFPH-UMMCILCDSA-N	380.206	-3.565	0	30	GAAC	in-vitro
CC(=O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	4096994	UBPVOHPZRZIJHM-WOUKDFQISA-N	389.261	-1.292	0	30	GAAC	endogenous,in-man
O=C(O)CN(CC(=O)O)C[C@H]1CO[C@@H](CN(CC(=O)O)CC(=O)O)CO1	38652230	VIZXPVJRZYHHDC-UWVGGRQHSA-N	378.334	-2.287	0	30	GAAC	
C[C@H](N)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O	15721827	LKHBDKMPKSJCNE-HTFCKZLJSA-N	399.448	-2.077	0	30	GAAC	
N=C1N[C@H](COC(N)=O)[C@H]2N=C(N)N[C@]23N1C[C@@H](OS(=O)(=O)O)C3(O)O	96030802	ARSXTTJGWGCRRR-NFIRARSSSA-N	395.354	-4.844	0	30	GAAC	
CC[C@H](C)[C@@H](N)C(=O)N[C@@H]1[C@@H](C(=O)O)O[C@@H](n2cnc3c(N)ncnc32)[C@@H]1O	32010957	UGBUVVBCVYWCSO-SUZPDCGRSA-N	393.404	-1.390	0	30	GAAC	
CO[C@]1(C)OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O1	77313157	GPHQAYOJGDRUCF-LZVONSQQSA-N	398.361	-4.013	0	30	GAAC	in-vitro
CC(=O)OC[C@H]1O[C@@H](NC(N)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	12368286	KVXOPTAEZHQKDE-RKQHYHRCSA-N	390.345	-1.262	0	30	GAAC	
CC(=O)N[C@H](C(=O)N[C@@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O)C(C)(C)SN=O	255988225	MPJKBQQBYUJGPA-BVTIPKRDSA-N	381.407	-2.400	0	30	GAAC	
CC[C@H](C)[C@H](N)C(=O)N[C@@H]1[C@@H](C(=O)O)O[C@@H](n2cnc3c(N)ncnc32)[C@@H]1O	32010959	UGBUVVBCVYWCSO-XYLNRBJNSA-N	393.404	-1.390	0	30	GAAC	
CC(=O)N[C@H](C(=O)N[C@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@H]1O)C(C)(C)SN=O	575125186	MPJKBQQBYUJGPA-GYFIVOCKSA-N	381.407	-2.400	0	30	GAAC	
CC(=O)N[C@H]1[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O	245204976	KFEUJDWYNGMDBV-IPDQINSASA-N	383.350	-5.253	0	30	GAAC	
CNC[C@@H]1CC[C@H](N)[C@H](O[C@@H]2[C@@H](N)C[C@H](OC)[C@@H](N(C)C(=O)CN)[C@H]2O)O1	223648357	NEFDRWXEVITQMN-CUVLCPBUSA-N	389.497	-2.684	0	30	GAAC	
CC(=O)N[C@H]1[C@H](O)O[C@H](COS(=O)(=O)O)[C@@H](O)[C@@H]1OS(=O)(=O)O	263584103	JYLDQFZLBZRARK-FMDGEEDCSA-N	381.337	-3.423	0	30	GAAC	
N[C@H](CCC(=O)N[C@@H](CS)C(=O)N(CC(=O)O)S(=O)(=O)O)C(=O)O	116408352	VLSLPWKXPMKTLB-RITPCOANSA-N	387.392	-2.691	0	30	GAAC	
O=C1CN(CCNCCNCCNCCNCCN2CC(=O)NC2=O)C(=O)N1	31371433	WCHMXXBKHJJRID-UHFFFAOYSA-N	398.468	-3.552	0	30	GAAC	
CC(=O)N[C@@H]1[C@@H](CO)O[C@H](O[C@H]([C@@H](O)CN)[C@H](N)[C@H](O)CO)[C@H](O)[C@H]1O	31490803	UWAJGPKPIKRBHZ-BOPCDOEQSA-N	383.398	-5.685	0	30	GAAC	
CC(=O)N[C@@H]1[C@@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O	95921676	KFEUJDWYNGMDBV-CKFMIINQSA-N	383.350	-5.253	0	30	GAAC	
O=c1[nH]c(O)nc2c1[nH]c(=O)n2[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	14687109	YWNXQSHHYSTFPH-RUVBSYQFSA-N	380.206	-3.153	0	30	GAAC	
Nc1ncnc2c1ncn2[C@@H]1O[C@@H]([P@]2(=O)NCCCO2)[C@@H](O)[C@@H](O)[C@@H]1O	223747881	UXWAQONLIBXEDI-KLRHIVHUSA-N	386.305	-1.451	0	30	GAAC	
Cn1cncc1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)NC(=O)[C@@H]1CCC(=O)N1	5116760	QQOVFOJJOXRGOK-AVGNSLFASA-N	376.417	-1.798	0	30	GAAC	
Nc1ncnc2c1ncn2[C@@H]1O[C@H]([P@@]2(=O)NCCCO2)[C@@H](O)[C@@H](O)[C@@H]1O	223747823	UXWAQONLIBXEDI-GBXGHKDCSA-N	386.305	-1.451	0	30	GAAC	
CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O	13549336	JPIHIQIYWZWIPU-AEBMIEDASA-N	397.377	-4.599	0	30	GAAC	
CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)COC(=O)[C@H](C)O	12494335	XXNWSGSWDRDYLR-FXZSUHOASA-N	381.334	-3.940	0	30	GAAC	endogenous,in-man
CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1NC(C)=O	33821390	CPKSWFNSVBVTDI-YTHVZAKJSA-N	381.378	-3.572	0	30	GAAC	in-vitro
CC(=O)N[C@@H]1[C@H](O)O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@@H]1O	35636146	KFEUJDWYNGMDBV-UHTOKHITSA-N	383.350	-5.253	0	30	GAAC	
CC(=O)N[C@H]1[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](CO)O[C@H]1O	575231272	KFEUJDWYNGMDBV-FXDMHGILSA-N	383.350	-5.253	0	30	GAAC	
OCCCN(CCCO)CCN(CCCO)CCN(CCCO)CCCO	22591058	VGXGNFMEUOMDAJ-UHFFFAOYSA-N	393.569	-1.196	0	30	GAAC	
N=C1N[C@@H](COC(N)=O)[C@H]2N=C(N)N[C@]23N1C[C@@H](OS(=O)(=O)O)C3(O)O	90586582	ARSXTTJGWGCRRR-JVJCOLAWSA-N	395.354	-4.844	0	30	GAAC	endogenous,in-man
C[C@H](O)C(=O)SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)N(C)C(=O)O	604971573	JIVSJHJPBRWWPX-FXQIFTODSA-N	379.391	-1.560	0	30	GAAC	
CO[C@@H]1O[C@@]2(C)CC(=O)[C@H]3C[C@@]2(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@]31CO	256099253	FICAFDZLGACQCA-PJVHZBFISA-N	390.385	-2.726	0	30	GAAC	
CC[C@@H](C)[C@H](N)C(=O)N[C@@H]1[C@@H](C(=O)O)O[C@@H](n2cnc3c(N)ncnc32)[C@@H]1O	32010958	UGBUVVBCVYWCSO-ZQQFCLAGSA-N	393.404	-1.390	0	30	GAAC	
OC[C@H]1O[C@@H](OSO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O	113155336	BKYAWQVFFZMUBI-VXWMIPRGSA-N	390.363	-4.817	0	30	GAAC	
O=C(O)C[C@H](Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C(=O)O	96662650	VKGZCEJTCKHMRL-MDBUBQOGSA-N	383.317	-2.222	0	30	GAAC	in-vitro
CCOC(=O)N1CCN(C[C@H](O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)CC1	19925071	OFYFOBRWPMFJBB-LBPRGKRZSA-N	394.432	-1.431	0	30	GAAC	
CN(CCCC(=O)c1ccc[n+]([C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c1)N=O	77303219	OCZWZVHMLRFHQX-SBJFKYEJSA-O	384.365	-1.385	0	30	GAAC	in-vitro
CC(=O)N[C@H](C(=O)N[C@@H]1[C@H](O)O[C@@H](CO)[C@@H](O)[C@@H]1O)C(C)(C)SN=O	106047423	MPJKBQQBYUJGPA-AFSHHHFMSA-N	381.407	-2.400	0	30	GAAC	
CC(=O)OC[C@H]1O[C@@H](n2cnc(C(N)=O)c2N)[C@H](OC(C)=O)[C@H]1OC(C)=O	105266305	ZGVQACKXOOWCLS-JDTTZNEISA-N	384.345	-1.112	0	30	GAAC	in-vitro
CC(=O)N[C@@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O	575231277	KFEUJDWYNGMDBV-MFPCXRRISA-N	383.350	-5.253	0	30	GAAC	
CC(=O)OC[C@@H]1O[C@@H](O[C@]2(CO)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@@H]1O	575231710	PAOSLUFSNSSXRZ-XIPPANLUSA-N	384.334	-4.825	0	30	GAAC	
C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)O	2560929	JVMGTVVMXRSYSH-RMIALFOJSA-N	394.428	-1.139	0	30	GAAC	
CC(=O)OC[C@H]1O[C@@H](n2cc(C)c(-n3cncn3)nc2=O)[C@H](O)[C@@H]1OC(C)=O	238791494	JAXLXBPJGOQATK-RGCMKSIDSA-N	393.356	-1.114	0	30	GAAC	
CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O	33821202	USJPBCYUZSGJII-AJCPYZHHSA-N	397.377	-4.599	0	30	GAAC	in-vitro
CO[C@]1(N[C@H](C)C(=O)NC(=O)CC[C@H](N)C(=O)O)CN(S(=O)(=O)O)C1=O	33874734	KCIKJWRMLAZSHN-KEHGIVTQSA-N	396.378	-3.213	0	30	GAAC	
N=C(N)NCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CN)C(=O)O	4545938	FXLVSYVJDPCIHH-QWHCGFSZSA-N	378.433	-1.495	0	30	GAAC	
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O	13532414	KFEUJDWYNGMDBV-JVHZDDNZSA-N	383.350	-5.253	0	30	GAAC	in-vitro
CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)COC(=O)[C@@H](C)O	12494328	XXNWSGSWDRDYLR-FYWVJTNVSA-N	381.334	-3.940	0	30	GAAC	endogenous,in-man
CCOC(=O)N1CCN(C[C@H](O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)CC1	20458271	DPFPKEJEVUWXOM-LBPRGKRZSA-N	394.432	-1.431	0	30	GAAC	
CO[C@@]1(C)OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O1	95921702	GPHQAYOJGDRUCF-GOBGEBBOSA-N	398.361	-4.013	0	30	GAAC	
CC(=O)OC[C@@H]1O[C@@H](O[C@]2(CO)O[C@H](CO)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	575231708	PAOSLUFSNSSXRZ-BGIYKNGQSA-N	384.334	-4.825	0	30	GAAC	
CC(=O)OC[C@@H]1O[C@@H](O[C@]2(CO)O[C@H](CO)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	22066574	PAOSLUFSNSSXRZ-KVAXZFMOSA-N	384.334	-4.825	0	30	GAAC	
CC(=O)OC[C@H]1O[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@](O)(C(C)=O)[C@@H]1OC(C)=O	205107571	RHKKHMIKALVSBP-OWYFMNJBSA-N	390.341	-2.202	0	30	GAAC	
CC(=O)N[C@H]1[C@@H](O)O[C@H](COS(=O)(=O)O)[C@@H](O)[C@@H]1OS(=O)(=O)O	263584104	JYLDQFZLBZRARK-PVFLNQBWSA-N	381.337	-3.423	0	30	GAAC	
CC(=O)OC[C@H]1O[C@@H](n2cnc(C(N)=O)c2N)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	5158666	ZGVQACKXOOWCLS-ADGXKJENSA-N	384.345	-1.112	0	30	GAAC	in-vitro
CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@H](O)[C@H]3O)c2n1	72113294	XVTFTCNRRAQHEQ-GAWUUDPSSA-N	393.318	-1.141	0	30	GAAC	
CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O[C@@H]2OC(C(=O)O)=C[C@H](O)[C@H]2O)[C@@H]1O	83433909	URUDPLVSVSVLMS-BVQOOYIMSA-N	379.318	-4.007	0	30	GAAC	
CC(=O)N[C@@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O	59066490	KFEUJDWYNGMDBV-MZMSZWETSA-N	383.350	-5.253	0	30	GAAC	in-vitro
CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]3O)c2n1	14589030	XVTFTCNRRAQHEQ-UHTZMRCNSA-N	393.318	-1.141	0	30	GAAC	
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