smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
COc1ccc(O[C@@H]2O[C@@H](CO)[C@@H](O[C@@H]3O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)cc1	72099483	PJFQMORRZLJWQE-KGSIRYCTSA-N	448.421	-3.302	0	30	IAAC	
O[C@@H]1[C@H](COC[C@H]2O[C@@H](OCCc3ccccc3)[C@@H](O)[C@@H](O)[C@@H]2O)OC[C@@H](O)[C@@H]1O	575332948	YAZBPFIPHGOTBA-FKHLEXGASA-N	430.450	-2.449	0	30	IAAC	
O=C(O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@]1(CO)O[C@H](CO)[C@@H](O)[C@@H]1O)c1ccccc1	135779880	HFCFOJBRCYAOFR-OVUASUNJSA-N	446.405	-3.531	0	30	IAAC	
O[C@@H]1[C@H](COC[C@H]2O[C@@H](OCCc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)OC[C@@H](O)[C@@H]1O	575332950	YAZBPFIPHGOTBA-ROBXSGTRSA-N	430.450	-2.449	0	30	IAAC	
O[C@@H]1CO[C@H](On2cnc3c(Cl)nc(I)nc32)[C@H](O)[C@@H]1O	263583956	GJUNUKJZXXRKGN-UUOKFMHZSA-N	428.570	-1.048	0	30	IAAC	
COC(=O)[C@H]1O[C@](O[C@@H]2O[C@@H](C(=O)OC)[C@@H](O)[C@@H](O)[C@H]2O)(C(=O)OC)[C@@H](O)[C@H]1O	96030144	IJNUCPKHMXLNIK-VFSKHMKHSA-N	426.327	-4.854	0	30	IAAC	
O=P(O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)nc(O)nc32)[C@H](O)[C@@H]1O	8217113	YMOPVQQBWLGDOD-UUOKFMHZSA-N	444.186	-1.917	0	30	IAAC	in-vitro,metabolite
Cc1cc(N([C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)S(=O)(=O)c2ccc(N)cc2)no1	77313179	BLFOMTRQSZIMKK-SBJFKYEJSA-N	429.407	-1.347	0	30	IAAC	in-vitro
c1cc(CN2CCNCCNCCNCC2)ccc1CN1CCNCCNCCNCC1	27211820	WPVKOBPYIJPLAE-UHFFFAOYSA-N	446.688	-1.145	0	30	IAAC	
OCC(O)(CO)[C@@H](O)[C@@H](O)OC[C@H]1O[C@H](OCCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O	604936293	RXVAGXVMDJVJCD-QWRIQZTRSA-N	434.438	-3.535	0	30	IAAC	
O=C(O)[C@@H]1O[C@H](OCC(CO)(CBr)CBr)[C@@H](O)[C@@H](O)[C@H]1O	97977872	JQFPAHSMEUXVKF-BFYXEUSTSA-N	438.065	-1.336	0	30	IAAC	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](N)(=O)O[P@](N)(=O)O)[C@@H](O)[C@H]1O	604971861	RAJJZQIBRQJKEW-YAIWJDNNSA-N	425.235	-1.813	0	30	IAAC	
O=S(=O)(NCO)c1ccc(N[C@H]([C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)S(=O)(=O)O)cc1	256012990	YEYZSIPYIGWRIT-CLPYTZEMSA-N	446.456	-4.024	0	30	IAAC	
Cc1cc(N([C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]2O)S(=O)(=O)c2ccc(N)cc2)no1	35653174	BLFOMTRQSZIMKK-YYFQZIEXSA-N	429.407	-1.347	0	30	IAAC	
Nc1ncc2ncn([C@@H]3O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1	230474948	QHZVVOBZERQMCU-JXOAFFINSA-N	427.203	-1.746	0	30	IAAC	
CN[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3OC(CN)=CC[C@H]3N)[C@H]2O)OC[C@]1(C)O	56897660	URWAJWIAIPFPJE-VHLNBGGKSA-N	447.533	-3.852	0	30	IAAC	in-man
Cc1cc(N([C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]2O)S(=O)(=O)c2ccc(N)cc2)no1	100051339	BLFOMTRQSZIMKK-CAEXGNQWSA-N	429.407	-1.347	0	30	IAAC	endogenous,world
O[C@@H]1[C@H](COC[C@@H]2OC[C@@H](O)[C@H](O)[C@@H]2O)O[C@@H](OCCc2ccccc2)[C@@H](O)[C@H]1O	575332949	YAZBPFIPHGOTBA-IRMIEHFUSA-N	430.450	-2.449	0	30	IAAC	
O=S(=O)(NCO)c1ccc(N[C@H]([C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO)S(=O)(=O)O)cc1	256012991	YEYZSIPYIGWRIT-MLGHIDQZSA-N	446.456	-4.024	0	30	IAAC	
O[C@@H]1CO[C@@H](On2cnc3c(Cl)nc(I)nc32)[C@H](O)[C@@H]1O	263583955	GJUNUKJZXXRKGN-BDXYJKHTSA-N	428.570	-1.048	0	30	IAAC	
COC(=O)C1=C[C@H](N)[C@H](NC(C)=O)[C@H]([C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1	118660860	LWRWOGLOMFAFCK-PYIOCPRISA-N	430.410	-1.299	0	30	IAAC	
COC(=O)C1=C[C@H](N)[C@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1	255986599	LWRWOGLOMFAFCK-BMQFZULRSA-N	430.410	-1.299	0	30	IAAC	
OCC(O)(CO)[C@@H](O)[C@@H](O)OC[C@H]1O[C@@H](OCCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O	604936290	RXVAGXVMDJVJCD-AYFABHQYSA-N	434.438	-3.535	0	30	IAAC	
O=C(O[C@H]1[C@H](O[C@@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O)c1ccccc1	2265362096	HFCFOJBRCYAOFR-QAWSPHRASA-N	446.405	-3.531	0	30	IAAC	
COC(=O)C1=C[C@H](N)[C@H](NC(C)=O)[C@H]([C@@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O)O1	255986600	LWRWOGLOMFAFCK-JVNPIMRCSA-N	430.410	-1.299	0	30	IAAC	
Nc1nc(N)nc(NCCNc2nc(N)nc(NCCNc3nc(N)nc(N)n3)n2)n1	38634455	AADKOQARFMAFHR-UHFFFAOYSA-N	430.445	-2.799	0	30	IAAC	
O=[N+]([O-])OCN(CN(CN(CN(CO[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]	100060363	JIFNBGMOBAYSNR-UHFFFAOYSA-N	434.191	-2.835	0	30	IAAC	
OCCCCCCO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O	96326972	HGBGLTOHEHFQKS-RZWXNVOYSA-N	442.458	-3.820	0	30	IAAC	
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1	13549556	OCJWYBKRHNXUME-KQYNXXCUSA-N	441.230	-2.342	0	30	IAAC	in-vivo
COc1ccc(O[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1	34036173	PJFQMORRZLJWQE-QYZNXDDNSA-N	448.421	-3.302	0	30	IAAC	
Cc1cc(N([C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]2O)S(=O)(=O)c2ccc(N)cc2)no1	108476119	BLFOMTRQSZIMKK-QKGCVVFFSA-N	429.407	-1.347	0	30	IAAC	
c1ccc(CN2CCNCCNCCNCC2)c(CN2CCNCCNCCNCC2)c1	96331637	CQRPFIGTYPWEIK-UHFFFAOYSA-N	446.688	-1.145	0	30	IAAC	
N=P(O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1O	34064490	ZGPDMUBRWRJAQQ-UUOKFMHZSA-N	442.218	-2.036	0	30	IAAC	in-vivo
C[C@H]1O[C@H]([C@]2(O)[C@H](Oc3ccc([N+](=O)[O-])cc3)O[C@H](C)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O	141391390	KKNUTMYJQKYDKU-GTYDFQECSA-N	431.394	-1.959	0	30	IAAC	
CC(=O)N[C@H](CO)[C@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)[C@H](O)CO	71766846	FDGQWKLGVGRMBF-PONUSFIHSA-N	426.419	-5.474	0	30	IAAC	
COC(=O)[C@H]1O[C@](O[C@@H]2O[C@@H](C(=O)OC)[C@@H](O)[C@H](O)[C@@H]2O)(C(=O)OC)[C@@H](O)[C@H]1O	102208390	IJNUCPKHMXLNIK-HHEUQHRRSA-N	426.327	-4.854	0	30	IAAC	
O=S(=O)(NCO)c1ccc(N[C@H]([C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)S(=O)(=O)O)cc1	256012992	YEYZSIPYIGWRIT-YYHQMBLXSA-N	446.456	-4.024	0	30	IAAC	
Nc1nc2c(nc(NCCCN3CCOCC3)n2[C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]1	20432144	VBIUCKRXKOQEGU-OXUWNYNTSA-N	425.446	-2.553	0	30	IAAC	
c1cc(CN2CCNCCNCCNCC2)cc(CN2CCNCCNCCNCC2)c1	22035371	MEXXPUQBIMRDIJ-UHFFFAOYSA-N	446.688	-1.145	0	30	IAAC	
COC(=O)[C@H]1O[C@](O[C@@H]2O[C@@H](C(=O)OC)[C@@H](O)[C@H](O)[C@H]2O)(C(=O)OC)[C@@H](O)[C@H]1O	575231496	IJNUCPKHMXLNIK-UQHRQINGSA-N	426.327	-4.854	0	30	IAAC	
O=C(O[C@H]1[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O)c1ccccc1	2265362098	HFCFOJBRCYAOFR-XUGCFYTJSA-N	446.405	-3.531	0	30	IAAC	
CN[C@H]1[C@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@@]1(C)O	8214570	VEGXETMJINRLTH-JHODFQNSSA-N	449.549	-3.977	0	30	IAAC	
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N(C)C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(N)=O	31425161	KTSBIEDXOOPHGM-ULQDDVLXSA-N	447.492	-1.382	0	30	IAAC	
N[C@@H](CCC(=O)N[C@@H](CSc1ncnc2nc[nH]c12)C(=O)NCC(=O)O)C(=O)O	83325271	LSDILOXQQHHBMZ-YUMQZZPRSA-N	425.427	-1.677	0	30	IAAC	
OCC(O)(CO)[C@@H](O)[C@H](O)OC[C@H]1O[C@@H](OCCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O	604936292	RXVAGXVMDJVJCD-MYNMMXSPSA-N	434.438	-3.535	0	30	IAAC	
O=S(=O)(NCO)c1ccc(N[C@H]([C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)S(=O)(=O)O)cc1	33903745	YEYZSIPYIGWRIT-VEGXAWMVSA-N	446.456	-4.024	0	30	IAAC	
COc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1	2265362056	PJFQMORRZLJWQE-AFUYTJILSA-N	448.421	-3.302	0	30	IAAC	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[I+3](O)(O)O)[C@@H](O)[C@H]1O	2265362058	QGICFNFEQUZHPG-KQYNXXCUSA-N	444.162	-6.158	0	30	IAAC	
CC(=O)C[C@@H]1[C@H](NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)O[C@@H](CO)[C@@H](O)[C@@H]1O	72099117	FSUXTBPGXKXZDJ-WVXDOTTRSA-N	445.538	-1.137	0	30	IAAC	
O=C(O)[C@@H]1O[C@H](OCC(CO)(CBr)CBr)[C@H](O)[C@@H](O)[C@H]1O	97977871	JQFPAHSMEUXVKF-XWMFUOCPSA-N	438.065	-1.336	0	30	IAAC	
OCC(O)(CO)[C@@H](O)[C@H](O)OC[C@H]1O[C@H](OCCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O	604936291	RXVAGXVMDJVJCD-MBEHMYBOSA-N	434.438	-3.535	0	30	IAAC	
CN1CN([C@@H]2O[C@H](COI)[C@@H](O)[C@H]2O)c2nc(N)n(C)c(=O)c21	96328753	GNNMWLLYZREEDU-IOSLPCCCSA-N	439.210	-1.611	0	30	IAAC	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](N)(=O)O[P@](N)(=O)O)[C@@H](O)[C@H]1O	604971860	RAJJZQIBRQJKEW-AIAAUSNSSA-N	425.235	-1.813	0	30	IAAC	
CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)c2ccc3n2CC(C(N)=O)=C3)NC1=O	1081274975	GXPJUUNGWZECGE-KBPBESRZSA-N	439.432	-1.056	0	30	IAAC	
COC(=O)[C@H]1O[C@](O[C@@H]2O[C@@H](C(=O)OC)[C@@H](O)[C@@H](O)[C@@H]2O)(C(=O)OC)[C@@H](O)[C@H]1O	575231495	IJNUCPKHMXLNIK-HPDMPXJMSA-N	426.327	-4.854	0	30	IAAC	
Nc1nc2c(nc(N3CCN(c4ccccc4)CC3)n2[C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]1	2102955	CSFYCSQWJANDMU-OWCBBSPXSA-N	443.464	-1.360	0	30	IAAC	
C[C@H]1O[C@@H]([C@]2(O)[C@H](Oc3ccc([N+](=O)[O-])cc3)O[C@H](C)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O	141391564	KKNUTMYJQKYDKU-CFFZHSEESA-N	431.394	-1.959	0	30	IAAC	
NCCCC[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)CN)C(=O)O	31425421	WZUMSFQGYWBRNX-AVGNSLFASA-N	427.462	-3.429	0	30	IAAC	
O=C(/C=C/c1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O)NCCNC(=O)C(F)(F)F	43771813	YOHIJANZSAVOSL-QUAUNDHZSA-N	436.343	-2.015	0	30	IAAC	
C[C@H]1O[C@@H]([C@@]2(O)[C@@H](O)[C@@H](O)[C@@H](C)O[C@@H]2Oc2ccc([N+](=O)[O-])cc2)[C@H](O)[C@@H](O)[C@H]1O	141391192	KKNUTMYJQKYDKU-SSFVTDEISA-N	431.394	-1.959	0	30	IAAC	
C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O	5957367	ZLHDFPIXRRJBKM-ZNSCXOEOSA-N	444.489	-3.058	0	30	IAAC	in-vitro
Nc1ccc(S[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)cc1	575625530	RIQWCPMDWZXHSW-ZMHUMUBJSA-N	449.478	-3.015	0	30	IAAC	
CC(=O)N[C@@H](CC(N)=O)C(=O)N(C)C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1	223738265	KWJZFJLWRATYMZ-ULQDDVLXSA-N	447.492	-1.382	0	30	IAAC	
O=C(O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@]1(CO)O[C@H](CO)[C@@H](O)[C@@H]1O)c1ccccc1	2265362097	HFCFOJBRCYAOFR-VMYSHHJBSA-N	446.405	-3.531	0	30	IAAC	
C[C@H]1O[C@H]([C@@]2(O)[C@@H](O)[C@@H](O)[C@@H](C)O[C@@H]2Oc2ccc([N+](=O)[O-])cc2)[C@H](O)[C@@H](O)[C@H]1O	141391011	KKNUTMYJQKYDKU-AISHVPSYSA-N	431.394	-1.959	0	30	IAAC	
Cc1ncc(C[n+]2csc(CCO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c2C)c(N)n1	44171040	ZVQSMFKYVYYXRX-QGHZAEEISA-N	427.503	-1.568	0	30	IAAC	
COc1ccc(O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1	2265362057	PJFQMORRZLJWQE-PBMAIWCWSA-N	448.421	-3.302	0	30	IAAC	
O[C@@H]1[C@H](COC[C@@H]2O[C@@H](OCCc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)OC[C@@H](O)[C@@H]1O	575332951	YAZBPFIPHGOTBA-ULWXNGGWSA-N	430.450	-2.449	0	30	IAAC	
O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)NCCN2C(=O)C=CC2=O)CC1	144508697	JZFBXLDURQNNQU-UHFFFAOYSA-N	425.442	-2.884	0	30	IAAC	in-vitro
CC(=O)N[C@H]1[C@@H](N(C(=O)OC(C)(C)C)[C@@H](CC(N)=O)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O	2265362093	GMPMXQXNJRFGOY-DKJIJZLBSA-N	435.430	-2.504	0	30	IAAC	
COC(=O)C1=C[C@H](N)[C@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O)O1	255986601	LWRWOGLOMFAFCK-ZZTPXLKCSA-N	430.410	-1.299	0	30	IAAC	
O=C(O)[C@H]1OCCOCCO[C@H](C(=O)O)[C@@H](C(=O)O)OCCOCCO[C@@H]1C(=O)O	16124960	FZERLKNAJSFDSQ-BJDJZHNGSA-N	440.354	-2.088	0	30	IAAC	
Nc1ccc(S[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1	95921640	RIQWCPMDWZXHSW-LTHBGAKLSA-N	449.478	-3.015	0	30	IAAC	in-vitro
Nc1ccc(S[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)cc1	575625526	RIQWCPMDWZXHSW-OTAHISNTSA-N	449.478	-3.015	0	30	IAAC