smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
COc1cc(O)c2c(c1)C(=O)c1cc3c(c(O)c1C2=O)[C@H](O[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](O)[C@H]1OC)[C@@H](OC)[C@](C)(O)C3=O	100544725	VHJWDTPKSIFZBV-GCZADZHWSA-N	588.562	1.038	10	30	KDCC	
CO[C@H]1[C@H](C)O[C@@H](O[C@H]2C[C@](C)(O)Cc3cc4c(c(O)c32)C(=O)c2c(O)cc3c(c2C4=O)O[C@@H]2O[C@@]3(C)[C@H](O)[C@@H](N(C)C)[C@@H]2O)[C@H](OC)[C@]1(C)OC	95542889	NNEGMXMRXKXKMQ-ZEOBNFASSA-N	729.776	1.424	10	30	KDCC	
CC1=NN(c2ccc(S(=O)(=O)CCOS(=O)(=O)O)cc2)C(=O)[C@H]1/N=N/c1ccc2c(S(=O)(=O)O)cccc2c1S(=O)(=O)O	195751131	HSLDAOIDTZYRAD-TWMRLEJJSA-N	676.685	1.801	10	30	KDCC	
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(C)=O)C[C@H]3O[C@H]1C[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N)[C@H](O)[C@H](C)O1	575418469	OYMYUBNGSRQGOS-ICJMFGCMSA-N	896.004	1.100	10	30	KDCC	
COc1cc(O)c2c(c1)C(=O)c1cc3c(c(O)c1C2=O)[C@H](O[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](O)[C@H]1OC)[C@H](OC)[C@@](C)(O)C3=O	249697899	VHJWDTPKSIFZBV-GMUBIRAVSA-N	588.562	1.038	10	30	KDCC	
O=C1NC(=O)C(/N=N/c2ccc(C(=O)Nc3ccc(NC(=O)c4ccc(/N=N/C5C(=O)NC(=O)NC5=O)cc4)c(S(=O)(=O)O)c3)cc2)C(=O)N1	195766616	IEHHWABHWLEQCC-ATXIYDNESA-N	704.594	1.075	10	30	KDCC	
COc1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1/N=N/[C@H]1C(=O)N(c2ccc(S(=O)(=O)O)cc2)N=C1C	100409952	STMNKFHLAVUWNY-PNBGARPFSA-N	576.587	1.410	10	30	KDCC	
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(C)=O)C[C@H]3O[C@H]1C[C@@H](NC(=O)C(F)(F)F)[C@H](O)[C@@H](C)O1	604970801	VOASREXNXKOKBP-AFIHURFZSA-N	623.533	1.749	10	30	KDCC	
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@@H](N)[C@H](O[C@@H]2CCCCO2)[C@H](C)O1	5706523	KMSKQZKKOZQFFG-IKCFVIJUSA-N	627.643	1.552	10	30	KDCC	
Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)ccc2c1/N=N/c1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1	100452505	JWBAKTMKKFYQDB-QZQOTICOSA-N	595.611	1.924	10	30	KDCC	
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(C)=O)C[C@H]3O[C@H]1C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N)[C@H](O)[C@H](C)O1	575418467	OYMYUBNGSRQGOS-FYSKUDNOSA-N	896.004	1.100	10	30	KDCC	
Cc1cc(N(CCOS(=O)(=O)O)CCOS(=O)(=O)O)ccc1/N=N/c1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1	195761011	SVCGZQKPYPLPLT-QZQOTICOSA-N	647.684	1.449	10	30	KDCC	
CC1=NN(c2ccc(S(=O)(=O)CCOS(=O)(=O)O)cc2)C(=O)[C@@H]1/N=N/c1cc(C(=O)O)c(Cl)cc1S(=O)(=O)O	150383971	SCGIHGXPLQQTDW-BFQBXFRASA-N	625.015	1.753	10	30	KDCC	
CC(=O)NCCc1ccc(O)c(-c2c(O)c(O)c3c(c2O)C(=O)c2c(cc(O)c(C(=O)O)c2C(=O)O)C3=O)c1	61389537	IHLWXZNPOVMUFQ-UHFFFAOYSA-N	537.433	1.732	10	30	KDCC	biogenic,in-vitro
Nc1c(S(=O)(=O)O)cc(Nc2cc(S(=O)(=O)CCOS(=O)(=O)O)ccc2C(=O)O)c2c1C(=O)c1ccccc1C2=O	150356674	IYWVGYTUJOMGIO-UHFFFAOYSA-N	626.599	1.326	10	30	KDCC	
CC1=NN(c2ccc(S(=O)(=O)CCOS(=O)(=O)O)cc2)C(=O)[C@H]1/N=N/c1cc([N+](=O)[O-])ccc1O	111850429	GSGLTSMXEKQJPH-NRTINQSCSA-N	527.493	1.769	10	30	KDCC	
CC(C)(C)OC(=O)NC(=N)NOCC[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O	2265364233	PKLRLQZIMKPCOW-CABCVRRESA-N	555.585	1.474	10	30	KDCC	
COc1cc([C@@H]2c3cc4c(cc3[C@H](O[C@@H]3O[C@@H]5CO[C@H](C)O[C@H]5[C@H](O)[C@@H]3O)[C@@H]3COC(=O)[C@H]32)OCO4)cc(O)c1O	263583871	CYOJPLOJEPTJMM-JQRPWSIKSA-N	574.535	1.036	10	30	KDCC	
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@@H](N)[C@H](O[C@H]2CCCCO2)[C@@H](C)O1	108647131	KMSKQZKKOZQFFG-YYTUSSKMSA-N	627.643	1.552	10	30	KDCC	
COc1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1/N=N/[C@@H]1C(=O)N(c2ccc(S(=O)(=O)O)cc2)N=C1C	100409956	STMNKFHLAVUWNY-MKSIGINJSA-N	576.587	1.410	10	30	KDCC	
Nc1c(/N=N/c2ccc(S(=O)(=O)CCOS(=O)(=O)O)cc2)c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12	100517205	YOXGONFCUARMMN-QZQOTICOSA-N	611.610	1.630	10	30	KDCC	
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@@H](N)[C@H](O[C@@H]2CCCCO2)[C@@H](C)O1	5706522	KMSKQZKKOZQFFG-VMQWGZCTSA-N	627.643	1.552	10	30	KDCC	
COc1cc([C@@H]2c3cc4c(cc3[C@H](O[C@@H]3O[C@@H]5CO[C@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@@H]23)OCO4)cc(O)c1O	263583870	CYOJPLOJEPTJMM-FVFAZSECSA-N	574.535	1.036	10	30	KDCC	
O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](OC(=O)/C=C/c2ccc(O)c(O)c2)(C(=O)O)C[C@H](O)[C@H]1O	14966425	YDDUMTOHNYZQPO-BMPVICKZSA-N	516.455	1.030	10	30	KDCC	biogenic
COC(=O)[C@]1(O)C[C@@H](O)[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)C1	44403970	PKJBSZTYNDRXEQ-VOHNXBSUSA-N	530.482	1.118	10	30	KDCC	
Nc1c(S(=O)(=O)O)cc(Nc2ccc(S(=O)(=O)CCOS(=O)(=O)O)cc2)c2c1C(=O)c1ccccc1C2=O	85591651	MCBQTZHBHPEKHM-UHFFFAOYSA-N	582.590	1.628	10	30	KDCC	in-vitro
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(C)=O)C[C@H]3O[C@H]1C[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N)[C@H](O)[C@@H](C)O1	575418468	OYMYUBNGSRQGOS-HJTJCVKKSA-N	896.004	1.100	10	30	KDCC	
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N(C)C)[C@H](O)[C@H](C)O1	137733303	MNZPHZWBCGOICS-ORRXYWJWSA-N	555.580	1.632	10	30	KDCC	
Cc1ccc(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)cc1S(=O)(=O)NCCO	95857889	NTFQOWWRGYPDBI-UHFFFAOYSA-N	531.568	1.614	10	30	KDCC	
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(C)=O)C[C@H]3O[C@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@@H](C)O1	604970804	VOASREXNXKOKBP-SNUNLVFDSA-N	623.533	1.749	10	30	KDCC	
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(C)=O)C[C@H]3O[C@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O1	604970803	VOASREXNXKOKBP-LEPQGXRLSA-N	623.533	1.749	10	30	KDCC	
Nc1ccc2cc(S(=O)(=O)O)cc(O)c2c1/N=N/c1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1S(=O)(=O)O	111482246	PLCDVZQLPMRBFS-QZQOTICOSA-N	611.610	1.630	10	30	KDCC	
COc1cc(O)c2c(c1)C(=O)c1cc3c(c(O)c1C2=O)[C@H](O[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](O)[C@H]1OC)[C@H](OC)[C@](C)(O)C3=O	249697900	VHJWDTPKSIFZBV-GWXZMDCASA-N	588.562	1.038	10	30	KDCC	
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(C)=O)C[C@H]3O[C@H]1C[C@@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O1	604970802	VOASREXNXKOKBP-FKIPCFSZSA-N	623.533	1.749	10	30	KDCC	
CC1=NN(c2ccc(S(=O)(=O)CCOS(=O)(=O)O)cc2)C(=O)[C@@H]1/N=N/c1ccc2c(S(=O)(=O)O)cccc2c1S(=O)(=O)O	195751130	HSLDAOIDTZYRAD-BBJJLJPOSA-N	676.685	1.801	10	30	KDCC	
COc1nc(Cl)nc(Nc2cc(S(=O)(=O)O)c(/N=N/[C@@H]3C(=O)N(c4ccc(S(=O)(=O)O)cc4)N=C3C)cc2S(=O)(=O)O)n1	195762343	HUSJIKQIZAGNCL-FBQNGNFFSA-N	677.055	1.892	10	30	KDCC	
COc1cc(S(=O)(=O)CCOS(=O)(=O)O)c(C)cc1/N=N/[C@H]1C(=O)N(c2ccc(S(=O)(=O)O)cc2)N=C1C	100051022	ZLLJOZOHXNAJLK-XKXPVHLMSA-N	590.614	1.718	10	30	KDCC	
CC1=NN(c2ccc(S(=O)(=O)CCOS(=O)(=O)O)cc2)C(=O)[C@H]1/N=N/c1cc(C(=O)O)c(Cl)cc1S(=O)(=O)O	150383974	SCGIHGXPLQQTDW-SIUCFOQUSA-N	625.015	1.753	10	30	KDCC	
COC(=O)C1=NN(c2ccc(Nc3cc(S(=O)(=O)O)c(N)c4c3C(=O)c3ccccc3C4=O)c(S(=O)(=O)O)c2)C(=O)[C@@H]1/N=N/c1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1	195807793	CCBKSPVVHSGBBA-MUQVBDMNSA-N	906.864	1.902	10	30	KDCC	
COc1cc(S(=O)(=O)CCOS(=O)(=O)O)c(C)cc1/N=N/[C@@H]1C(=O)N(c2ccc(S(=O)(=O)O)cc2)N=C1C	100051025	ZLLJOZOHXNAJLK-XJUMHSELSA-N	590.614	1.718	10	30	KDCC	
[N-]=[N+]=NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN=[N+]=[N-]	888086790	NLHKJEYZBGTRDB-UHFFFAOYSA-N	552.626	1.773	10	30	KDCC	
CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4C[C@H](O)[C@H](O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)ccc(O)c2C3=O)[C@@H]1C(=O)OC	604971562	VJRAUFKOOPNFIQ-HVPNEVCYSA-N	845.892	1.626	10	30	KDCC	
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(C)=O)C[C@H]3O[C@H]1C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N)[C@H](O)[C@@H](C)O1	575418470	OYMYUBNGSRQGOS-LUDJFVLPSA-N	896.004	1.100	10	30	KDCC	
COc1cc([C@@H]2c3cc4c(cc3[C@H](O[C@@H]3O[C@@H]5CO[C@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@@H]3COC(=O)[C@H]32)OCO4)cc(O)c1O	263583872	CYOJPLOJEPTJMM-LNTULTSDSA-N	574.535	1.036	10	30	KDCC	
COC(=O)C1=NN(c2ccc(Nc3cc(S(=O)(=O)O)c(N)c4c3C(=O)c3ccccc3C4=O)c(S(=O)(=O)O)c2)C(=O)[C@H]1/N=N/c1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1	195807795	CCBKSPVVHSGBBA-GFLYCHLTSA-N	906.864	1.902	10	30	KDCC	
Cc1cc(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)cc(S(=O)(=O)NCCO)c1C	97950096	SEXIHYPFEOARHF-UHFFFAOYSA-N	545.595	1.922	10	30	KDCC	
COc1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1/N=N/c1cc(C(=O)O)c(N)cc1NC(C)=O	38605077	HQMCWSWOGRVLQY-QURGRASLSA-N	516.510	1.943	10	30	KDCC	
CCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O	5385090	CZQVKXODOPXMJQ-NXTQXODASA-N	541.553	1.419	10	30	KDCC	in-vitro
CC1=NN(c2ccc(S(=O)(=O)CCOS(=O)(=O)O)cc2)C(=O)[C@@H]1/N=N/c1cc([N+](=O)[O-])ccc1O	111850427	GSGLTSMXEKQJPH-NHKNDPDJSA-N	527.493	1.769	10	30	KDCC	
CC(C)(C)OC(=O)NC(=N)NOCC[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](Cc1ccc(O)c(O)c1)C(=O)O	2265364234	PKLRLQZIMKPCOW-HUUCEWRRSA-N	555.585	1.474	10	30	KDCC	
COCCOC(=O)CCNc1ccc(O)c2c1C(=O)c1c(O)ccc(NCCC(=O)OCCOC)c1C2=O	111413541	YVEWFPRYDOIMKL-UHFFFAOYSA-N	530.530	1.856	10	30	KDCC	
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@@H](N)[C@H](O[C@H]2CCCCO2)[C@H](C)O1	108647137	KMSKQZKKOZQFFG-GLCHNMMVSA-N	627.643	1.552	10	30	KDCC	
Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3cc(S(=O)(=O)O)cc([N+](=O)[O-])c3O)c(O)c12	111851659	GBHZFAKTDPZHRA-VHEBQXMUSA-N	564.488	1.897	10	30	KDCC	
CC(C)(C)OC(=O)NC(=N)NOCC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](Cc1ccc(O)c(O)c1)C(=O)O	2265364235	PKLRLQZIMKPCOW-LSDHHAIUSA-N	555.585	1.474	10	30	KDCC	
CCOC(=O)[C@]1(O)C[C@@H](O)[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)C1	49777947	RGAMPVVUXFUXES-FYOODVSHSA-N	544.509	1.508	10	30	KDCC	
COc1cc([C@@H]2c3cc4c(cc3[C@H](O[C@@H]3O[C@@H]5CO[C@H](C)O[C@H]5[C@H](O)[C@@H]3O)[C@H]3COC(=O)[C@@H]23)OCO4)cc(O)c1O	263583873	CYOJPLOJEPTJMM-PJRKTXBKSA-N	574.535	1.036	10	30	KDCC	
COc1nc(Cl)nc(Nc2cc(S(=O)(=O)O)c(/N=N/[C@H]3C(=O)N(c4ccc(S(=O)(=O)O)cc4)N=C3C)cc2S(=O)(=O)O)n1	195762342	HUSJIKQIZAGNCL-ZGKJFVQXSA-N	677.055	1.892	10	30	KDCC	
COc1cc(O)c2c(c1)C(=O)c1cc3c(c(O)c1C2=O)[C@H](O[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](O)[C@H]1OC)[C@@H](OC)[C@@](C)(O)C3=O	100544732	VHJWDTPKSIFZBV-JIFCJJRCSA-N	588.562	1.038	10	30	KDCC