smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
OC[C@H]1O[C@H](Oc2c(O)cc(O)cc2/C=C/c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O	34167698	JAYVHSBYKLLDJC-HICUXAGKSA-N	406.387	0.153	0	30	HCAC	
Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1	1034149	LMEPVZAQPCUYOS-MRXNPFEDSA-N	407.448	0.964	0	30	HCAC	
O=C(/C=C/c1ccc(O)cc1)O[C@H]1[C@@H](O[C@@H]2CCCC[C@@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O	96332251	ZTMPDTJBTNGZJH-MUIGIDRRSA-N	424.446	0.076	0	30	HCAC	
COc1cccc2cc([C@H](C)C(=O)O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)ccc12	223499841	AJAHNQJNXOICCD-ODXKUVGNSA-N	406.387	0.387	0	30	HCAC	
CC(=O)OC[C@H]1O[C@H](SC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	31350048	CFAJEDWNNGFOQV-IBEHDNSVSA-N	406.409	0.349	0	30	HCAC	
CC(=O)OC[C@H]1O[C@@H](OC(C)(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	4336502	XAQFMMJQMZESRB-UUAJXVIYSA-N	404.412	0.885	0	30	HCAC	
CC(C)C[C@H](NC(=O)[C@@H]1O[C@@H]1C(=O)O)C(=O)N1CCN(Cc2ccccc2)CC1	145234844	RTVABSXOLYMSLH-KSZLIROESA-N	403.479	0.714	0	30	HCAC	
COc1ccc2cc([C@H](C)C(=O)O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]3O)ccc2c1	106384351	XRHIELLXTVJOKM-XHGGAJCVSA-N	406.387	0.387	0	30	HCAC	
C[C@H](c1cc2ccccc2s1)N(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)C(=N)O	77320107	CYYKQHWQVGZJRJ-ZQOCHAARSA-N	412.420	0.581	0	30	HCAC	world
CCC[C@@H]1C[C@H](C(=O)N[C@H](C(C)C)[C@@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)N(C)C1	390822950	OCZRBRKRQWYHDF-QPPVDOTHSA-N	404.573	0.418	0	30	HCAC	
CCOC(=O)Cn1c(=O)c(C(=O)NC(=O)OCC)cn(Cc2cccs2)c1=O	3127493	UOCCRLYNWPANKM-UHFFFAOYSA-N	409.420	0.569	0	30	HCAC	
COc1cc(NS(=O)(=O)c2ccc(NC(=O)/C=C\C(=O)O)cc2)nc(OC)n1	31392578	XSJBDLAZVFZVTD-FPLPWBNLSA-N	408.392	0.874	0	30	HCAC	
CC(C)C[C@H](NC(=O)[C@H]1O[C@H]1C(=O)O)C(=O)N1CCN(Cc2ccccc2)CC1	33886161	RTVABSXOLYMSLH-OKZBNKHCSA-N	403.479	0.714	0	30	HCAC	
COC(=O)[C@H]1C(c2ccc(Cl)cc2)[C@H](C(=O)OC)S(=O)(=O)CS1(=O)=O	1036863	TYXVKAYTMAVUHG-VXGBXAGGSA-N	410.853	0.308	0	30	HCAC	
O=C(O)[C@@H]1O[C@H](Oc2ccc(/C=C/c3cc(O)cc(O)c3)cc2)[C@H](O)[C@H](O)[C@H]1O	39937423	CDEBVTGYVFHDMA-LGDNILOMSA-N	404.371	0.539	0	30	HCAC	
O=C(O)[C@@H]1O[C@H](Oc2ccc(/C=C/c3cc(O)cc(O)c3)cc2)[C@@H](O)[C@@H](O)[C@H]1O	106703209	CDEBVTGYVFHDMA-RTHDGOGVSA-N	404.371	0.539	0	30	HCAC	
COc1ccc(C=Cc2cc(O)cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c2)cc1	2265347506	MFMQRDLLSRLUJY-VIYGXFRKSA-N	404.415	0.750	0	30	HCAC	
O=C(O)CCOCCOCCNc1ccc2c(c1)CN([C@H]1CCC(=O)NC1=O)C2=O	2048464848	OLXWGGOWRQJBRT-INIZCTEOSA-N	419.434	0.367	0	30	HCAC	
CC(C)(C)OC(=O)N[C@@H](Cc1ccc(NC(=O)[C@H]2CC(=O)NC(=O)N2)cc1)C(=O)O	2383914	WBLDZGCUSXUZPJ-OLZOCXBDSA-N	420.422	0.744	0	30	HCAC	
CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@@H](SC)[C@H](O)[C@@H](O)[C@H]2O)N(C)C1	101166817	KDLRVYVGXIQJDK-RGZUKHEUSA-N	424.991	0.390	0	30	HCAC	
COC(=O)[C@@H]1O[C@@H](OCc2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	106049581	IQZIUMCUDYOPQO-HBWRTXEVSA-N	424.402	0.896	0	30	HCAC	
O=C(O)[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@]1(O)/C=C\c1cc(O)cc(O)c1	263584444	TULGSUPACBLGIR-GILDGWNSSA-N	404.371	0.452	0	30	HCAC	
COC(=O)C1=C[C@@H]2OC(C)=N[C@@H]2[C@@H]([C@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O)O1	96030306	NHGHQTDLCDGYEQ-DWBZUHSKSA-N	413.379	0.054	0	30	HCAC	in-vitro
COC(=O)c1csc(S(=O)(=O)NCc2ccc(S(N)(=O)=O)cc2)c1OC	12368811	FTYJKUMKKGGQQC-UHFFFAOYSA-N	420.490	0.669	0	30	HCAC	
CC(C)(c1ccc(O)cc1)c1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]2O)cc1	575346759	KHZOXXYQSBJDHB-IHEQNBGGSA-N	404.415	0.989	0	30	HCAC	
CC1(C)S[C@@H]2[C@H](NC(=O)c3nc4ccccc4nc3C(=O)O)C(=O)N2[C@H]1C(=O)O	4217386	GPMSLJIYNWBYEL-TYNCELHUSA-N	416.415	0.573	0	30	HCAC	biogenic,in-man
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](O)c3ccccc3)[C@H]2SC1	5161263	CNAGMNMBHMQZPF-SUYBPPKGSA-N	406.416	0.022	0	30	HCAC	
CC(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](COC(C)=O)[C@H]3OC(C)(C)O[C@H]32)c(=O)[nH]1	96341582	IKVCYEDNSUMXJN-SDBHATRESA-N	407.383	0.059	0	30	HCAC	in-vitro
O=C(/C=C/c1ccc(O)cc1)O[C@H]1[C@@H](O[C@@H]2CCCC[C@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O	96332252	ZTMPDTJBTNGZJH-NCKDRPEBSA-N	424.446	0.076	0	30	HCAC	
O=S(=O)(NCCc1ccccn1)c1ccc(S(=O)(=O)N2CCOCC2)cc1	1034818	IJTBPUSASZQEGX-UHFFFAOYSA-N	411.505	0.624	0	30	HCAC	
O=C(O)[C@@H]1O[C@@H](Oc2ccc3c(c2)[C@]24CCCC[C@@H]2[C@H](C3)NCC4)[C@@H](O)[C@@H](O)[C@@H]1O	604970634	QYVMECDBFFRIEZ-PWBCJVHQSA-N	419.474	0.304	0	30	HCAC	
CC(C)(c1ccc(O)cc1)c1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]2O)cc1	106049047	KHZOXXYQSBJDHB-ZYNAIFEFSA-N	404.415	0.989	0	30	HCAC	
COc1cccc2cc([C@H](C)C(=O)O[C@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)ccc12	223499784	AJAHNQJNXOICCD-VCKLFHHZSA-N	406.387	0.387	0	30	HCAC	
C[C@H](c1cc2ccccc2s1)N(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]1O)C(N)=O	575416578	CYYKQHWQVGZJRJ-XFBFTUFRSA-N	412.420	0.167	0	30	HCAC	
O=C(O)[C@@H]1O[C@@H](Oc2c[nH]c3cc(Cl)c(Br)cc23)[C@@H](O)[C@@H](O)[C@@H]1O	96029532	GAZVSOQUFLIBJQ-ZXPJVPCYSA-N	422.615	0.855	0	30	HCAC	
NS(=O)(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)o2)cc1	12340382	YOYGWXGTVRXFPO-UHFFFAOYSA-N	415.449	0.200	0	30	HCAC	
OC[C@H](O)Cn1cnc2c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)ncnc21	3603883	QUIHFBYNUQWEOO-OAHLLOKOSA-N	412.450	0.230	0	30	HCAC	
O=C(O)[C@H]1O[C@@H](Oc2c[nH]c3cc(Cl)c(Br)cc23)[C@@H](O)[C@@H](O)[C@@H]1O	96029534	GAZVSOQUFLIBJQ-CUOUOBHDSA-N	422.615	0.855	0	30	HCAC	
CC1=N[C@@]2(C(=O)CO)[C@H](C[C@@H]3[C@@H]4C[C@@H](O)C5=CC(=O)C=C[C@]5(C)[C@@H]4[C@@H](O)C[C@@]32C)O1	96031669	GUUSJROCWMOQNZ-SKOKAJPRSA-N	415.486	0.963	0	30	HCAC	in-vitro
Cc1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1NC(=O)CN1CCOCC1	33854884	KMMNMTOPRKATRF-UHFFFAOYSA-N	417.915	0.940	0	30	HCAC	
O=C(Cn1cccnc1=O)N1Cc2[nH]c3cc(-c4ccc(F)cc4)nn3c(=O)c2C1	19403631	PFNUDFNSXSWWDQ-UHFFFAOYSA-N	406.377	0.928	0	30	HCAC	
CC(C)[C@H](N)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C)C(C)C	4899568	DISYUNFKZRKPAZ-VGWMRTNUSA-N	414.547	0.477	0	30	HCAC	
CC(=O)OC[C@@H]1O[C@H](n2cnc3c(Cl)ncnc32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	17104824	INOTYVPMBNDAFK-GXCBOPRBSA-N	412.786	0.804	0	30	HCAC	
O=C1NCCN1CCNS(=O)(=O)c1ccc(S(=O)(=O)c2ccccc2)s1	12340431	SSRHVXZEEHFOIX-UHFFFAOYSA-N	415.518	0.884	0	30	HCAC	
CC(=O)OC[C@H]1O[C@@H](N2CCCCC2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	20413651	JQKBJTNIQNEXEJ-UJWQCDCRSA-N	415.439	0.555	0	30	HCAC	
O=C(O)CN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(Cl)c(Cl)c1	1857524167	FNQDSYKGBCVHHI-QWRGUYRKSA-N	402.277	0.607	0	30	HCAC	
COc1ccc2cc([C@@H](C)C(=O)O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)ccc2c1	95921473	XRHIELLXTVJOKM-HBDUBGCQSA-N	406.387	0.387	0	30	HCAC	
CCC[C@H]1C[C@H](C(=O)N[C@@H]([C@H](C)Cl)[C@@H]2O[C@@H](SC)[C@@H](O)[C@H](O)[C@@H]2O)N(C)C1	2017346	KDLRVYVGXIQJDK-YHGLQUMISA-N	424.991	0.390	0	30	HCAC	
CC1=N[C@]2(C(=O)CO)[C@@H](C[C@@H]3[C@@H]4C[C@@H](O)C5=CC(=O)C=C[C@]5(C)[C@@H]4[C@@H](O)C[C@@]32C)O1	96031670	GUUSJROCWMOQNZ-BDFYDMHGSA-N	415.486	0.963	0	30	HCAC	in-vitro
Nc1ccc2c(c1)S(=O)(=O)c1cc(N)c(S(=O)(=O)O)c(S(=O)(=O)O)c1-2	197844585	JXALBEUDUAXNGK-UHFFFAOYSA-N	406.419	0.158	0	30	HCAC	
O=c1cc(-c2ccccc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12	59729947	PFJBHVURUOQVHW-VPRICQMDSA-N	416.382	0.386	0	30	HCAC	
O=C(O)[C@@H]1O[C@@H](Oc2ccc3c(c2)[C@]24CCCC[C@@H]2[C@H](C3)NCC4)[C@@H](O)[C@H](O)[C@@H]1O	604970632	QYVMECDBFFRIEZ-MZZHQATHSA-N	419.474	0.304	0	30	HCAC	
N=c1ccn([C@@H]2O[C@H](COC(=O)[C@]34C[C@H]5C[C@H](C[C@H](C5)C3)C4)[C@@H](O)[C@@H]2O)c(O)n1	2265340018	NMANUXYHRYVLDW-HUKAOKRKSA-N	405.451	0.447	0	30	HCAC	
CC(=O)OC[C@H]1O[C@H](SC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	35653192	CFAJEDWNNGFOQV-OLMNGRFOSA-N	406.409	0.349	0	30	HCAC	
O=C(O)[C@H]1O[C@@H](Oc2c[nH]c3cc(Cl)c(Br)cc23)[C@@H](O)[C@H](O)[C@@H]1O	96029533	GAZVSOQUFLIBJQ-DKKFBCOVSA-N	422.615	0.855	0	30	HCAC	
O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(O)ccc12	13513727	HKEAFJYKMMKDOR-VPRYHYFJSA-N	416.382	0.386	0	30	HCAC	
OC[C@@H]1O[C@@H](Oc2c[nH]c3ccc(Br)c(Cl)c23)[C@@H](O)[C@@H](O)[C@H]1O	22053044	OPIFSICVWOWJMJ-XPBAASLYSA-N	408.632	0.763	0	30	HCAC	in-vitro
O=C(O)[C@@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)[C@@H](O)[C@H](O)[C@@H]1O	65748615	QWSAYEBSTMCFKY-AXDMLDLVSA-N	404.371	0.539	0	30	HCAC	biogenic,in-vitro
N=C(N)NCCC[C@H](NC(=O)c1ccc(-c2ccc(Cl)cc2)[nH]1)C(=O)NCCO	725712427	TVZPTSKGKGRFPZ-HNNXBMFYSA-N	420.901	0.805	0	30	HCAC	
COC(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@H](C(=O)OC)S(=O)(=O)CS1(=O)=O	247855340	TYXVKAYTMAVUHG-ZSBIGDGJSA-N	410.853	0.308	0	30	HCAC	
COC(=O)[C@@H]1O[C@@H](OCc2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	106049576	IQZIUMCUDYOPQO-WRMBXCAGSA-N	424.402	0.896	0	30	HCAC	
CC(=O)OC[C@@H]1O[C@H](n2cnc3c(Cl)ncnc32)[C@@H](OC(C)=O)[C@H]1OC(C)=O	225860185	INOTYVPMBNDAFK-SDPXSBNPSA-N	412.786	0.804	0	30	HCAC	
O=C(O)[C@@]1(/C=C\c2ccc(O)cc2)O[C@@H](Oc2ccccc2)[C@H](O)C(O)(O)[C@@H]1O	223490937	VKKGFSNFUTUJOD-SUQLGZLMSA-N	404.371	0.067	0	30	HCAC	
O=C(O)[C@@H]1O[C@@H](Oc2ccc3c(c2)[C@]24CCCC[C@@H]2[C@H](C3)NCC4)[C@H](O)[C@@H](O)[C@@H]1O	604970633	QYVMECDBFFRIEZ-PODZNIOUSA-N	419.474	0.304	0	30	HCAC	
CC(C)(C)OC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H]2CC(=O)NC(=O)N2)cc1)C(=O)O	139927661	WBLDZGCUSXUZPJ-QWHCGFSZSA-N	420.422	0.744	0	30	HCAC	
O=C(O)CCOCCOCCNc1ccc2c(c1)CN([C@@H]1CCC(=O)NC1=O)C2=O	2048464849	OLXWGGOWRQJBRT-MRXNPFEDSA-N	419.434	0.367	0	30	HCAC	
O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)ccc12	12501595	KYQZWONCHDNPDP-BVJIBDCISA-N	416.382	0.344	0	30	HCAC	in-vitro
COCO[C@@H]1[C@@H](OCOC)[C@H](OCOC)CN2CC[C@H](OC(=O)C(C)(C)C)[C@@H]12	96327087	PRMMQSQRTQZAPO-QEOTZNIISA-N	405.488	1.000	0	30	HCAC	
CCC[C@@H]1NN[C@@H]2C(=O)N[C@H](c3cc(S(=O)(=O)Cl)ccc3OCC)N[C@H]12	208673840	XPZKKXDVIRPGQE-PMOUVXMZSA-N	402.904	0.745	0	30	HCAC	
Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1	1034150	LMEPVZAQPCUYOS-INIZCTEOSA-N	407.448	0.964	0	30	HCAC	
CC(C)N(CCCN)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H]2OC(C)(C)O[C@H]12	142295808	PRGLJLGNMWJSEI-SCFUHWHPSA-N	405.503	0.885	0	30	HCAC	
COc1ccc2cc([C@H](C)C(=O)O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]3O)ccc2c1	106384347	XRHIELLXTVJOKM-RRINMXPLSA-N	406.387	0.387	0	30	HCAC	
CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(-n3cncn3)nc2=O)[C@@H]2OC(C)(C)O[C@H]12	1857792957	KHRVXGYHTALJEX-NMFUWQPSSA-N	405.411	0.441	0	30	HCAC	
CC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)O)C(=O)N1CCN(Cc2ccccc2)CC1	145232351	RTVABSXOLYMSLH-BZSNNMDCSA-N	403.479	0.714	0	30	HCAC	
O=C(O)[C@@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)[C@H](O)[C@H](O)[C@@H]1O	65748611	QWSAYEBSTMCFKY-VZNLOQTISA-N	404.371	0.539	0	30	HCAC	biogenic,in-vitro
CC(=O)OC[C@H]1O[C@H](OC(C)(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	4336503	XAQFMMJQMZESRB-NQNKBUKLSA-N	404.412	0.885	0	30	HCAC	
OC[C@@H]1O[C@@H](Oc2c[nH]c3ccc(Br)c(Cl)c23)[C@@H](O)[C@@H](O)[C@@H]1O	12153277	OPIFSICVWOWJMJ-PXSMZSCLSA-N	408.632	0.763	0	30	HCAC	
O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(O)ccc12	13513730	HKEAFJYKMMKDOR-VDRYQNKJSA-N	416.382	0.386	0	30	HCAC	
COC(=O)[C@@H]1O[C@@H](OCc2ccccc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	575627394	IQZIUMCUDYOPQO-ILRSOXBSSA-N	424.402	0.896	0	30	HCAC	
COC(=O)[C@@H]1O[C@@H](OCc2ccccc2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	575627395	IQZIUMCUDYOPQO-VAVNGKDRSA-N	424.402	0.896	0	30	HCAC	
CC(C)OC(=O)[C@H](C)N[P@](=O)(O)CO[C@H](C)Cn1cnc2c(N)ncnc21	514286885	BOVSGPQGGHVIEX-MNOVXSKESA-N	400.376	0.886	0	30	HCAC	
CC1=N[C@@]2(C(=O)CO)[C@@H](C[C@@H]3[C@@H]4C[C@@H](O)C5=CC(=O)C=C[C@]5(C)[C@@H]4[C@@H](O)C[C@@]32C)O1	96031671	GUUSJROCWMOQNZ-QWMHTVEYSA-N	415.486	0.963	0	30	HCAC	in-vitro
O=C(CS(=O)(=O)c1ccc(Cl)cc1Cl)OCCN(CCO)CCO	604934857	BGBZUVRSLHRSIS-UHFFFAOYSA-N	400.280	0.597	0	30	HCAC	
O=C(O)[C@@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)[C@@H](O)[C@@H](O)[C@@H]1O	22066310	QWSAYEBSTMCFKY-NPCZUCSGSA-N	404.371	0.539	0	30	HCAC	
CCC[C@@H]1C[C@H](C(=O)N[C@H](C(C)C)[C@@H]2O[C@H](SC)[C@H](O)[C@H](O)[C@@H]2O)N(C)C1	390822951	OCZRBRKRQWYHDF-ZABHBOMESA-N	404.573	0.418	0	30	HCAC	
COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2c(C(=O)O)c(Cl)nn2C)n1	12153311	LXKOADMMGWXPJQ-UHFFFAOYSA-N	420.791	0.089	0	30	HCAC	
O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)ccc12	12501593	KYQZWONCHDNPDP-DARKYYSBSA-N	416.382	0.344	0	30	HCAC	in-vitro
CS(=O)(=O)c1ccccc1-c1nc2ncccn2c1CN1CCN(CCO)CC1	22867724	JPXPOSJCHBLQLJ-UHFFFAOYSA-N	415.519	0.910	0	30	HCAC	
O=C(O)[C@@H]1O[C@@H](Oc2c[nH]c3cc(Cl)c(Br)cc23)[C@@H](O)[C@H](O)[C@@H]1O	35110950	GAZVSOQUFLIBJQ-OIRVYTLQSA-N	422.615	0.855	0	30	HCAC	
O=S(=O)(c1cc(S(=O)(=O)N2CCOCC2)c(Cl)s1)N1CCOCC1	1038528	BFJUTGOKEJFDCX-UHFFFAOYSA-N	416.930	0.443	0	30	HCAC	
CC(=O)N[C@H]1[C@H](OC(C)(C)C)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	34612801	FYSQVCKOGUNJPL-HHARLNAUSA-N	403.428	0.458	0	30	HCAC	
OC[C@@H]1O[C@@H](Oc2c[nH]c3cc(Cl)c(Br)cc23)[C@@H](O)[C@@H](O)[C@H]1O	33358916	CHRVKCMQIZYLNM-HTVCTNPSSA-N	408.632	0.763	0	30	HCAC	
OCCSCC(CCO)(CCO)SC(CCO)(CCO)CSCCO	223584568	LOFZJSAXCIVCKY-UHFFFAOYSA-N	418.643	0.178	0	30	HCAC	
CC1(C)OC(=O)C(=C(N)Nc2ccc3c(c2)OCCOCCOCCO3)C(=O)O1	504197720	UXZDUNSDIOENPG-UHFFFAOYSA-N	408.407	0.909	0	30	HCAC	
CC(=O)Nc1ncnc2c1ncn2[C@H]1C[C@H](OC(C)=O)[C@@H](COP(=O)(O)O)O1	196326629	RETLMHDIZMOVDM-HBNTYKKESA-N	415.299	0.113	0	30	HCAC	
Cc1cnc2c(S(=O)(=O)N[C@@H](CCC/N=C(\N)N[N+](=O)[O-])C(=O)O)cccc2c1	136154813	AXYQNWAIBCSELU-LBPRGKRZSA-N	424.439	0.151	0	30	HCAC	
Cc1cc(OC(=O)c2c(C)cc(O)cc2O)cc(O)c1C(=O)OC[C@H](O)[C@H](O)CO	39205537	BUBBEHCXSMCYNY-CVEARBPZSA-N	422.386	0.510	0	30	HCAC	biogenic
Cc1nc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cn1C	1032444	FZJCTAXSFOPQSJ-UHFFFAOYSA-N	400.482	0.550	0	30	HCAC	
COC(=O)[C@@H]1C(c2ccc(Cl)cc2)[C@@H](C(=O)OC)S(=O)(=O)CS1(=O)=O	1036862	TYXVKAYTMAVUHG-RYUDHWBXSA-N	410.853	0.308	0	30	HCAC	
Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)N)ccc12	2560932	AJIRULQIKVSCED-FZMZJTMJSA-N	402.455	0.135	0	30	HCAC	
CCC[C@@H]1C[C@H](C(=O)N[C@H](C(C)C)[C@@H]2O[C@H](SC)[C@H](O)[C@H](O)[C@H]2O)N(C)C1	390822948	OCZRBRKRQWYHDF-LQMPOEMZSA-N	404.573	0.418	0	30	HCAC	
Cn1c(=O)c2c(no[n+]2[O-])c2c(=O)n(-c3ccccc3)c(=O)n(-c3ccccc3)c21	1044037	GVJRMFHCEDUNRJ-UHFFFAOYSA-N	403.354	0.615	0	30	HCAC	
O=C(O)[C@@H]1O[C@@H](Oc2c[nH]c3ccc(Br)c(Cl)c23)[C@@H](O)[C@@H](O)[C@@H]1O	72099149	DHJFFLKPAYHPHU-ZXPJVPCYSA-N	422.615	0.855	0	30	HCAC	
CCC[C@@H]1C[C@H](C(=O)N[C@H](C(C)C)[C@@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@@H]2O)N(C)C1	390822949	OCZRBRKRQWYHDF-OSOLQZIFSA-N	404.573	0.418	0	30	HCAC	
CC(C)(C)OC(=O)N[C@H](Cc1ccc(NC(=O)[C@H]2CC(=O)NC(=O)N2)cc1)C(=O)O	216222678	WBLDZGCUSXUZPJ-CHWSQXEVSA-N	420.422	0.744	0	30	HCAC	
Nc1ccc(NC(=O)Nc2ccc(N)c(S(=O)(=O)O)c2)cc1S(=O)(=O)O	31308368	HTCKYPGNOXCXNS-UHFFFAOYSA-N	402.410	0.988	0	30	HCAC	
CC[C@@H](CNCCO)Nc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1	4336894	PGBWXFCGBNMWLG-HNNXBMFYSA-N	400.483	0.254	0	30	HCAC	
C[C@H](c1cc2ccccc2s1)N(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O)C(N)=O	575416571	CYYKQHWQVGZJRJ-MWQJYHQQSA-N	412.420	0.167	0	30	HCAC	
CC(=O)OC[C@H]1O[C@@H](n2cc(/C=C/Br)c(=O)[nH]c2=O)C[C@@H]1OC(C)=O	26648756	XOXDXFVBRHEPDN-PZQWPYDESA-N	417.212	0.685	0	30	HCAC	
COc1ccc(C=Cc2cc(O)cc(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c2)cc1	2265347505	MFMQRDLLSRLUJY-TXVWBRJLSA-N	404.415	0.750	0	30	HCAC	
CCC(C)(C)O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O	95921444	FGTWILBPFLRWPH-ZKXLYKBJSA-N	417.455	0.848	0	30	HCAC	
O=C(O)[C@@H]1O[C@H](Oc2ccc(/C=C/c3cc(O)cc(O)c3)cc2)[C@H](O)[C@@H](O)[C@H]1O	39937424	CDEBVTGYVFHDMA-IZFDRLFFSA-N	404.371	0.539	0	30	HCAC	
CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@@H](SC)[C@@H](O)[C@@H](O)[C@H]2O)N(C)C1	137084036	KDLRVYVGXIQJDK-YFQSXAKXSA-N	424.991	0.390	0	30	HCAC	
CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3ccc(C4=NCCCN4)cc3)[C@H]2SC1	4215260	QFTZCQVZVRVDTD-DNVCBOLYSA-N	414.487	0.728	0	30	HCAC	biogenic,in-man
N=C(N)NCCC[C@@H](NC(=O)c1ccc(-c2ccc(Cl)cc2)[nH]1)C(=O)NCCO	725712428	TVZPTSKGKGRFPZ-OAHLLOKOSA-N	420.901	0.805	0	30	HCAC	
CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](C)Cl)N(C)C1	263589431	KDLRVYVGXIQJDK-FVBBPQHMSA-N	424.991	0.390	0	30	HCAC	
OC[C@@H](O)Cn1cnc2c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)ncnc21	3603881	QUIHFBYNUQWEOO-HNNXBMFYSA-N	412.450	0.230	0	30	HCAC	
CC(=O)OC[C@@H]1O[C@H](n2cnc3c(Cl)ncnc32)[C@H](OC(C)=O)[C@H]1OC(C)=O	253490398	INOTYVPMBNDAFK-VFFTVRQLSA-N	412.786	0.804	0	30	HCAC	
CC(C)C[C@H](NC(=O)[C@@H]1O[C@H]1C(=O)O)C(=O)N1CCN(Cc2ccccc2)CC1	33886163	RTVABSXOLYMSLH-RCCFBDPRSA-N	403.479	0.714	0	30	HCAC	
O=S(=O)(O)c1cc2c(cc1O)[nH]c1cc(S(=O)(=O)O)c(S(=O)(=O)O)cc12	111851623	ONZZLIDDQXSFOL-UHFFFAOYSA-N	423.402	0.767	0	30	HCAC	
O=C(O)[C@@H]1O[C@@H](Oc2ccc3c(c2)[C@]24CCCC[C@@H]2[C@H](C3)NCC4)[C@H](O)[C@H](O)[C@@H]1O	604970631	QYVMECDBFFRIEZ-IOXBNFCISA-N	419.474	0.304	0	30	HCAC	
CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](c3ccccc3)S(=O)(=O)O)C(=O)N2[C@@H]1C(=O)O	3875034	JETQIUPBHQNHNZ-ZHSDAYTOSA-N	414.461	0.247	0	30	HCAC	biogenic
O=C(O)[C@@H]1O[C@H](Oc2ccc(/C=C/c3cc(O)cc(O)c3)cc2)[C@@H](O)[C@H](O)[C@H]1O	44028822	CDEBVTGYVFHDMA-YPOLYKKPSA-N	404.371	0.539	0	30	HCAC	in-vitro
COc1ccc2cc([C@H](C)C(=O)O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]3O)ccc2c1	575124628	XRHIELLXTVJOKM-ZWBPAIGRSA-N	406.387	0.387	0	30	HCAC	
CC[C@H](CNCCO)Nc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1	4336895	PGBWXFCGBNMWLG-OAHLLOKOSA-N	400.483	0.254	0	30	HCAC	
CC(C)(c1ccc(O)cc1)c1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]2O)cc1	575346758	KHZOXXYQSBJDHB-AISVETHESA-N	404.415	0.989	0	30	HCAC	
CCC[C@H]1C[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@@H](SC)[C@@H](O)[C@H](O)[C@@H]2O)N(C)C1	4486513	KDLRVYVGXIQJDK-YVLCLDHESA-N	424.991	0.390	0	30	HCAC	
Cc1c(C(=O)NC(=O)[C@H](C)N)c(=O)oc2cc(C(=O)[C@@H](N)CCCCN)ccc12	223743162	IKXUSBDSPVWTIY-FZMZJTMJSA-N	402.451	0.344	0	30	HCAC	
CC(=O)OC[C@@H]1O[C@H](n2cnc3c(Cl)ncnc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O	253490399	INOTYVPMBNDAFK-XQCUEUFKSA-N	412.786	0.804	0	30	HCAC	
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](C)Cl)N(C)C1	263589432	KDLRVYVGXIQJDK-IASOXNGFSA-N	424.991	0.390	0	30	HCAC	
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](c3ccccc3)S(=O)(=O)O)C(=O)N2[C@@H]1C(=O)O	256069287	JETQIUPBHQNHNZ-FBKDDSFISA-N	414.461	0.247	0	30	HCAC	
CCC[C@@H]1NN[C@@H]2C(=O)N[C@H](c3cc(S(=O)(=O)Cl)ccc3OCC)N[C@@H]12	208673910	XPZKKXDVIRPGQE-CYUUQNCZSA-N	402.904	0.745	0	30	HCAC	
O=C(O)[C@@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O	22066313	QWSAYEBSTMCFKY-VAOULAGISA-N	404.371	0.539	0	30	HCAC	
C[C@H](c1cc2ccccc2s1)N(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]1O)C(N)=O	575416576	CYYKQHWQVGZJRJ-NFJOFTJHSA-N	412.420	0.167	0	30	HCAC