smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CC(CO)(CO)C(=O)OCC(C)(COC(=O)C(C)(CO)CO)C(=O)OCCCCCCN=[N+]=[N-]	95099905	LGPUUVBKCMNFLE-UHFFFAOYSA-N	491.538	0.475	10	50	JCCA	
CC(=O)CCc1ccc(O[C@@H]2O[C@H](COC(=O)c3cc(O)c(O)c(O)c3)[C@@H](O)[C@H](O)[C@H]2O)cc1	31983781	BJYRNIFAMMOVGW-OXUVVOBNSA-N	478.450	0.368	10	50	JCCA	biogenic,in-vitro
C[C@@H]1O[C@@H](O[C@@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O	136163915	ZROGCCBNZBKLEL-OOHAXVOVSA-N	450.396	0.038	10	50	JCCA	biogenic
CC(=O)CCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2cc(O)c(O)c(O)c2)cc1	38748982	KHUVRRVIZOSFTI-OXUVVOBNSA-N	478.450	0.368	10	50	JCCA	biogenic,in-vitro
COc1ccc(N2CCN(C(=O)C[C@H]3C(=O)NCCN3S(=O)(=O)c3ccccc3)CC2)cc1	9096685	HZKQZFUBCSZUJO-NRFANRHFSA-N	472.567	0.923	10	50	JCCA	
COCCN1C(=O)/C(=C/c2c(N3CCN(CCO)CC3)nc3ccccn3c2=O)SC1=S	20842141	MAZGSJHGXNWINK-PEZBUJJGSA-N	475.596	0.656	10	50	JCCA	
CCOC(=O)C[C@H]1C(=O)NCCN1c1nc2ccccn2c(=O)c1/C=C1/SC(=S)N(C)C1=O	16264850	FZAAGYLXCQFSOX-LFGHMXSPSA-N	487.563	0.784	10	50	JCCA	
CN(C)S(=O)(=O)Nc1ccc(NS(=O)(=O)N(C)C)c(S(=O)(=O)c2ccccc2)c1	2260655	ZBWBWFYKMWYFSN-UHFFFAOYSA-N	462.575	0.956	10	50	JCCA	
COc1ccc2c3c(n(N[C@@H]4CS(=O)(=O)C[C@@H]4O)c(=O)c2c1OC)-c1ccccc1C3=O	824764497	ARCYEQUMAUQQKY-CABCVRRESA-N	456.476	0.932	10	50	JCCA	
C[C@@H]1O[C@@H](O[C@@H]2C(=O)c3c(O)cc(O)cc3O[C@H]2c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O	4098357	ZROGCCBNZBKLEL-MFSALPCASA-N	450.396	0.038	10	50	JCCA	biogenic,in-vitro
CN1CCN2c3ccc(/C=C4\C(=O)N(C)C(=O)N=C4O)cc3CC3(C(=O)N(C)C(=O)N(C)C3=O)[C@H]2C1	245327772	QVXGRVDKXSNWIX-XBNGYDHASA-N	494.508	0.332	10	50	JCCA	
CCOCCn1c(CN2CCN(c3ccc(OC)cc3)CC2)nc2c1c(=O)n(C)c(=O)n2C	37866266	ATUGXWMEMPOAIU-UHFFFAOYSA-N	456.547	0.801	10	50	JCCA	
C[C@@H]1O[C@@H](Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O	4098556	DCYOADKBABEMIQ-OWMUPTOHSA-N	464.379	0.194	10	50	JCCA	biogenic,in-vitro
CCOC(=O)C[C@@H]1C(=O)NCCN1c1nc2ccccn2c(=O)c1/C=C1/SC(=S)N(C)C1=O	16264853	FZAAGYLXCQFSOX-PCRWRXJSSA-N	487.563	0.784	10	50	JCCA	
O=C1CC[C@@H](N2Cc3ccc(C(=O)NCc4ccc(N5CCNCC5)c(F)c4)cc3C2=O)C(=O)N1	2325897216	RCXRUXYFJIABHQ-OAQYLSRUSA-N	479.512	0.926	10	50	JCCA	
COc1ccc(N2CCN(C(=O)C[C@@H]3C(=O)NCCN3S(=O)(=O)c3ccccc3)CC2)cc1	9096684	HZKQZFUBCSZUJO-OAQYLSRUSA-N	472.567	0.923	10	50	JCCA	
COc1cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c(O)c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	4098603	DLVLXOYLQKCAME-DGHBBABESA-N	462.407	0.100	10	50	JCCA	biogenic,in-vitro
O=C(/C=C/c1ccccc1)O[C@H]1[C@H](OC(=O)c2cc(O)c(O)c(O)c2)O[C@H](CO)[C@@H](O)[C@@H]1O	33830187	FISMJUPMCGKNNX-PCGJYRBUSA-N	462.407	0.024	10	50	JCCA	biogenic,in-vitro
CC(=O)[C@]1(N)Cc2c(O)c3c(c(O)c2[C@H](O[C@@H]2C[C@@H](O)[C@@H](O)CO2)C1)C(=O)c1ccccc1C3=O	504372971	VJZITPJGSQKZMX-ODPFKFRSSA-N	483.473	0.632	10	50	JCCA	biogenic
COc1ccc(CCN2C(=O)C(=CN[C@@H]3C=CS(=O)(=O)C3)C(=O)NC2=S)cc1OC	2082945814	PYBHEAHWXSSUBJ-CYBMUJFWSA-N	451.526	0.274	10	50	JCCA	
COc1ccc(N2CCN(Cc3nc4c(c(=O)n(C)c(=O)n4C)n3[C@@H](C)C(C)=O)CC2)cc1	55558869	MJUFUFCODGSLDB-HNNXBMFYSA-N	454.531	0.915	10	50	JCCA	
O=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1O[C@@H](OCCc2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O	14512219	LFKQVVDFNHDYNK-FOXCETOMSA-N	478.450	0.132	10	50	JCCA	biogenic,in-vivo
COc1ccc2c3c(n(N[C@H]4CS(=O)(=O)C[C@@H]4O)c(=O)c2c1OC)-c1ccccc1C3=O	824764513	ARCYEQUMAUQQKY-GJZGRUSLSA-N	456.476	0.932	10	50	JCCA	
O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1[C@@H](CO)O[C@@H](OCCc2ccc(O)c(O)c2)[C@H](O)[C@H]1O	31156700	UHIGZYLCYRQESL-VJWFJHQPSA-N	478.450	0.132	10	50	JCCA	biogenic,in-vivo
COc1ccc(N2CCN(Cc3nc4c(c(=O)n(C)c(=O)n4C)n3[C@H](C)C(C)=O)CC2)cc1	55558871	MJUFUFCODGSLDB-OAHLLOKOSA-N	454.531	0.915	10	50	JCCA	
COc1ccc(CCN2C(=O)C(=CN[C@H]3C=CS(=O)(=O)C3)C(=O)NC2=S)cc1OC	2082945815	PYBHEAHWXSSUBJ-ZDUSSCGKSA-N	451.526	0.274	10	50	JCCA	
CC(=O)[C@]1(N)Cc2c(O)c3c(c(O)c2[C@H](O[C@@H]2C[C@@H](O)[C@H](O)CO2)C1)C(=O)c1ccccc1C3=O	504372972	VJZITPJGSQKZMX-ZGWLTJRTSA-N	483.473	0.632	10	50	JCCA	biogenic
C[C@@H]1O[C@@H](O[C@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O	31156118	ZROGCCBNZBKLEL-MPRHSVQHSA-N	450.396	0.038	10	50	JCCA	endogenous,in-man
CC(=O)[C@]1(N)Cc2c(O)c3c(c(O)c2[C@H](O[C@@H]2C[C@H](O)[C@H](O)CO2)C1)C(=O)c1ccccc1C3=O	34071592	VJZITPJGSQKZMX-UTSKFGIGSA-N	483.473	0.632	10	50	JCCA	biogenic
CN1CCN2c3ccc(N/C=C4\C(=O)N(C)C(=O)N=C4O)cc3C[C@]3(C(=O)N=C(O)N=C3O)[C@H]2C1	245326824	LSCVYZYIZZVVHZ-UZGISAJGSA-N	481.469	0.605	10	50	JCCA	
NC(=O)C[C@]1(C(=O)O)N[C@H](c2ccccc2O)[C@@H]2C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)[C@@H]21	169684064	NHXZIQDBDDRLNV-LHUKNYEISA-N	454.395	0.449	10	50	JCCA	
CN1CCN2c3ccc(N/C=C4/C(=O)N=C(S)N(C)C4=O)cc3C[C@]3(C(=O)N=C(O)N=C3O)[C@H]2C1	245326916	NDYVPNKEDWKTGQ-UZGISAJGSA-N	497.537	0.340	10	50	JCCA	
CC1(C)OCC([N+](=O)[O-])(/[N+](O)=N/c2nonc2/N=[N+](\O)C2([N+](=O)[O-])COC(C)(C)OC2)CO1	225422899	KUKRQUGMVLIPDP-UHFFFAOYSA-N	478.375	0.552	10	50	JCCA	
O=C1CC[C@H](N2Cc3ccc(C(=O)NCc4ccc(N5CCNCC5)c(F)c4)cc3C2=O)C(=O)N1	2325897215	RCXRUXYFJIABHQ-NRFANRHFSA-N	479.512	0.926	10	50	JCCA	
C[C@@H]1O[C@@H](O[C@H]2C(=O)c3c(O)cc(O)cc3O[C@H]2c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O	34243092	ZROGCCBNZBKLEL-XEXNSLJOSA-N	450.396	0.038	10	50	JCCA	biogenic,in-vitro
COc1ccc2c3c(n(NC(=O)C[C@@H]4NCCNC4=O)c(=O)c2c1OC)-c1ccccc1C3=O	824519417	GFBLXWRIQSNETJ-HNNXBMFYSA-N	462.462	0.778	10	50	JCCA	biogenic
COc1ccc2c3c(n(NC(=O)C[C@H]4NCCNC4=O)c(=O)c2c1OC)-c1ccccc1C3=O	824519426	GFBLXWRIQSNETJ-OAHLLOKOSA-N	462.462	0.778	10	50	JCCA	biogenic
COC(=O)c1cn(CCS(=O)(=O)N2CCN(c3ccc(OC)cc3)CC2)cc2c(=O)[nH]nc1-2	263587619	JBFZLUCPKZJBFT-UHFFFAOYSA-N	475.527	0.623	10	50	JCCA	
CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)Cc1c(O)ccc2c(C)cc(=O)oc12	86864305	GSFJGCPBBHLSPH-UHFFFAOYSA-N	465.411	0.737	10	50	JCCA	in-vitro
O=C(CCc1ccc(O)c(O)c1)C[C@H](CCc1ccc(O)c(O)c1)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O	31165518	AQRNEKDRSXYJIN-IRFILORWSA-N	478.494	0.858	10	50	JCCA	biogenic,in-vitro
O=C(O)C1=C[C@@H](O)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)C1	14778984	UFDJVOQZZQZYJG-IIDMSEBBSA-N	478.362	0.447	10	50	JCCA	biogenic,in-vitro
CN1CCN2c3ccc(NC=C4C(=O)N(C)C(=O)N(C)C4=O)cc3C[C@]3(C(=O)N=C(O)N=C3O)[C@H]2C1	245325178	CTVHNTQXJHVYLU-MRXNPFEDSA-N	495.496	0.106	10	50	JCCA	
[N-]=[N+]=NCCOCCOCCOCCC(=O)NC(COCCC(=O)O)COCCC(=O)O	606303214	NIEBYMXGDWQDQN-UHFFFAOYSA-N	464.472	0.204	10	50	JCCA	
COC(=O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O	34499029	AOWRAYJMTOYETH-SXFAUFNYSA-N	460.391	0.231	10	50	JCCA	biogenic,in-vitro
[N-]=[N+]=NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O	104530378	URUGOEBULOZLBF-UHFFFAOYSA-N	467.516	0.904	10	50	JCCA	in-vitro
COc1ccc2c3c(n(N[C@H]4CS(=O)(=O)C[C@H]4O)c(=O)c2c1OC)-c1ccccc1C3=O	824764519	ARCYEQUMAUQQKY-LSDHHAIUSA-N	456.476	0.932	10	50	JCCA	
CC(=O)[C@]1(N)Cc2c(O)c3c(c(O)c2[C@H](O[C@@H]2C[C@H](O)[C@@H](O)CO2)C1)C(=O)c1ccccc1C3=O	109563415	VJZITPJGSQKZMX-KSJVZLKISA-N	483.473	0.632	10	50	JCCA	
COCCN1C(=O)/C(=C/c2c(N3CCN(CCO)CC3)nc3c(C)cccn3c2=O)SC1=S	19929185	ZZRIJBDDUQUOOX-VKAVYKQESA-N	489.623	0.965	10	50	JCCA	
O=C(O)C1=C[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)C1	26498948	GASRJYBPBZZTBO-IIDMSEBBSA-N	478.362	0.447	10	50	JCCA	biogenic,in-vitro
COc1ccc2c3c(n(N[C@@H]4CS(=O)(=O)C[C@H]4O)c(=O)c2c1OC)-c1ccccc1C3=O	824764516	ARCYEQUMAUQQKY-HUUCEWRRSA-N	456.476	0.932	10	50	JCCA	
CCOc1cc(C=C2C(=O)NC(=S)NC2=O)cc(I)c1OCC(N)=O	2748563	LXUXBBFXHILSCW-UHFFFAOYSA-N	475.264	0.468	10	50	JCCA