smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Nc1c(S(=O)(=O)O)cc(Nc2ccc(OS(=O)(=O)c3cccc(C(=O)O)c3)cc2)c2c1C(=O)c1ccccc1C2=O	111487200	CIPZLICZDITJNZ-UHFFFAOYSA-N	594.579	3.500	10	30	KHCC	
Nc1c(S(=O)(=O)O)cc(Nc2ccc(S(=O)(=O)O)c(Nc3nc(Cl)nc(Nc4cccc(S(=O)(=O)O)c4)n3)c2)c2c1C(=O)c1ccccc1C2=O	87520384	NSDSIQGBHACTLY-UHFFFAOYSA-N	774.171	3.854	10	30	KHCC	in-vitro
CC(=O)Nc1cc(N(CCOC(C)=O)CCOC(C)=O)ccc1/N=N/c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	31361877	FLCJGMFVUFLMTJ-OCOZRVBESA-N	516.467	3.809	10	30	KHCC	
COc1cc(S(=O)(=O)CCOS(=O)(=O)O)c(OC)cc1/N=N/c1c(S(=O)(=O)O)cc2ccc(Nc3ccccc3S(=O)(=O)O)cc2c1O	238790534	VWCHXGLDWMDTCB-ZQHSETAFSA-N	747.760	3.808	10	30	KHCC	
COc1cc(/N=N/c2c(Cl)cc([N+](=O)[O-])cc2[N+](=O)[O-])c(NC(C)=O)cc1N(CCO)CCOC(C)=O	100110414	PTFFWQCVPCXSOG-OCOZRVBESA-N	538.901	3.901	10	30	KHCC	
Cc1cc(O)c2c(c1)C(=O)c1cc(O)c(-c3c(C)cc4c(c3O)C(=O)c3c(O)cc(O)cc3C4=O)c(O)c1C2=O	86023845	DKDXVSSXDBKLAU-UHFFFAOYSA-N	538.464	3.755	10	30	KHCC	
O=C1NC(=O)N(CCNc2ncc(C(F)(F)F)cc2Cl)C(=O)C1=CNc1ccc(I)cc1	2265279367	IGKSNJSQYUOHEO-UHFFFAOYSA-N	579.704	3.845	10	30	KHCC	
CCCCN1C(=O)C(=CC=CC2C(=O)N(CCCC)C(=O)N(CCCC)C2=O)C(=O)N(CCCC)C1=O	2265298471	ATJCYSYHWGQAET-UHFFFAOYSA-N	516.639	3.867	10	30	KHCC	
CCCCN1C(=O)C(=C/C=C/C=C/c2c(C)[nH]n(-c3ccc(S(=O)(=O)O)cc3)c2=O)C(=O)N(CCCC)C1=S	100316240	JTLAPGRCLDBSEV-GFULKKFKSA-N	572.709	3.772	10	30	KHCC	
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](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](C)O1	150650256	HGBZBLPEFVMINN-PPGAAPJJSA-N	772.638	3.522	10	30	KHCC	
Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)C(=O)c1c(O)cc(O)cc1C3=O)C(=O)c1c(O)cc(O)cc1C2=O	44362090	QEKGDEDMAJJRRM-UHFFFAOYSA-N	538.464	3.755	10	30	KHCC	biogenic
CNc1ccc2c(O)c(/N=N/c3ccc4c(S(=O)(=O)O)cccc4c3S(=O)(=O)O)c(S(=O)(=O)O)cc2c1	111411177	KEVWBQLRZVBFCW-WCWDXBQESA-N	567.579	3.896	10	30	KHCC	
CC1=NN(c2cc(S(=O)(=O)O)ccc2Cl)C(=O)[C@H]1/N=N/c1ccc2ccccc2c1S(=O)(=O)O	100049635	GCEMWNJIUIGABR-CCWVLBSLSA-N	522.948	3.862	10	30	KHCC	
NC(=O)Nc1cc(Nc2nc(F)nc(F)c2Cl)ccc1/N=N/c1ccc(S(=O)(=O)O)cc1S(=O)(=O)O	100051670	PWMAWDOHDAXMCR-CYYJNZCTSA-N	563.908	3.551	10	30	KHCC	
c1cc2c(cc1N=Nc1ccc3c(c1)OCCOCCOCCOCCO3)OCCOCCOCCOCCO2	2265385706	GYEVINVEPNTDRN-UHFFFAOYSA-N	562.616	3.744	10	30	KHCC	
CC1=NN(c2cc(S(=O)(=O)O)ccc2Cl)C(=O)[C@@H]1/N=N/c1ccc2ccccc2c1S(=O)(=O)O	100049632	GCEMWNJIUIGABR-KGNHYALCSA-N	522.948	3.862	10	30	KHCC	
COc1cc(/N=N/c2cc(C(=O)O)c(O)c(S(=O)(=O)O)c2)c(C)cc1NC(=O)c1cccc(N)c1	111851499	BUQAUTCFQDXNMT-OCEACIFDSA-N	500.489	3.904	10	30	KHCC	
NC(=O)Nc1cc(Nc2nc(Cl)nc(Cl)n2)ccc1/N=N/c1cc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2cc1S(=O)(=O)O	195769005	JGHYLRKFEBSKQG-QVIHXGFCSA-N	693.485	3.721	10	30	KHCC	
COc1ccc(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)cc1CN1CCCCCC1=O	111870489	CUNBYQPKMZMTFZ-UHFFFAOYSA-N	549.605	3.946	10	30	KHCC	
Nc1c(OCCOc2ccccc2)c(OCCOc2ccccc2)c(N)c2c1C(=O)c1cccc(S(=O)(=O)O)c1C2=O	111901828	YUTSNTYEOVRNGJ-UHFFFAOYSA-N	590.610	3.789	10	30	KHCC	
CNC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCNCC2)C1	1911936354	XFGMGPKELLCGAA-UHFFFAOYSA-N	524.620	3.928	10	30	KHCC	
CC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)[C@@H]1/N=N/c1cc(S(=O)(=O)O)cc(Nc2nc(F)nc(F)c2Cl)c1C	111851385	RGHCUQWPZYSDHA-MKTBNFJGSA-N	615.984	3.829	10	30	KHCC	
O=S(=O)(O)OCCS(=O)(=O)c1cccc(Nc2nc(Cl)nc(Nc3cc(S(=O)(=O)O)cc4cc(S(=O)(=O)O)c(/N=N/c5ccccc5S(=O)(=O)O)c(O)c34)n2)c1	225895320	NQOLWTKGTOCEPU-XAHDOWKMSA-N	896.294	3.620	10	30	KHCC	
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](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@H](C)O1	150650255	HGBZBLPEFVMINN-ZBKXMCIKSA-N	772.638	3.522	10	30	KHCC	
O=S(=O)(O)CCCN1/C(=C/c2ccc3ccccc3[n+]2CCCS(=O)(=O)O)C=Cc2ccccc21	20806145	JTUISGRNICJHKG-UHFFFAOYSA-O	515.633	3.557	10	30	KHCC	
CC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)[C@@H]1/N=N/c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1	108514453	YNOWQMMFFFXNCJ-GJQPQMNHSA-N	528.568	3.884	10	30	KHCC	
CCOC(=O)c1cc(OS(=O)(=O)c2cccc3c2C=CC(=[N+]=[N-])C3=O)c(OS(=O)(=O)c2cccc3c2C=CC(=[N+]=[N-])C3=O)c(OS(=O)(=O)c2cccc3c2C=CC(=[N+]=[N-])C3=O)c1	238790584	HLAAGTOTKUVPJQ-UHFFFAOYSA-N	894.834	3.807	10	30	KHCC	
COC(=O)CCN(CCC(=O)OC)c1cc(NC(C)=O)c(/N=N/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OC	111416929	PRXVOZRQJNSLIB-OCEACIFDSA-N	546.493	3.818	10	30	KHCC	
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](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](C)O1	150650258	HGBZBLPEFVMINN-IDKYDCHLSA-N	772.638	3.522	10	30	KHCC	
O=C(Nc1ccc(S(=O)(=O)O)c2cc(S(=O)(=O)O)c(/N=N/c3ccc4cc(S(=O)(=O)CCOS(=O)(=O)O)ccc4c3S(=O)(=O)O)c(O)c12)c1ccccc1	232022730	HSJBBWGHTCAERA-QNEJGDQOSA-N	845.842	3.700	10	30	KHCC	
Nc1ccc2c(O)c(/N=N/c3c(O)cc(S(=O)(=O)O)c4cc([N+](=O)[O-])ccc34)c(S(=O)(=O)O)cc2c1	100056344	SFBLUULLOPIYCB-GHVJWSGMSA-N	534.484	3.803	10	30	KHCC	
CCCCCc1cc2c(c(O)c1C(=O)O)-c1cc3c(c(O)c1[C@H](O)C2)C(=O)c1c(O)cc(O)cc1C3=O	13376474	RKXRXHADKSOULC-QGZVFWFLSA-N	504.491	3.972	10	30	KHCC	biogenic,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(F)(F)F)[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@H](C)O1	150650257	HGBZBLPEFVMINN-XIMICLEQSA-N	772.638	3.522	10	30	KHCC	
CC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)[C@H]1/N=N/c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1	108514461	YNOWQMMFFFXNCJ-ZELUPATCSA-N	528.568	3.884	10	30	KHCC	
CCOc1cc(/N=N/c2c(Br)cc([N+](=O)[O-])cc2[N+](=O)[O-])c(NC(C)=O)cc1N(CCO)CCO	100122733	CZRLMQSJSAOTOP-WCWDXBQESA-N	555.342	3.829	10	30	KHCC	
CC(=O)Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3cc(Cl)ccc3O)c(O)c12	263584357	QSSVMKMXDZRTKL-QURGRASLSA-N	515.909	3.772	10	30	KHCC	
CCCCCc1cc2c(c(O)c1C(=O)O)-c1cc3c(c(O)c1[C@@H](O)C2)C(=O)c1c(O)cc(O)cc1C3=O	13376475	RKXRXHADKSOULC-KRWDZBQOSA-N	504.491	3.972	10	30	KHCC	biogenic,in-vitro
NC(=O)Nc1cc(Nc2nc(F)nc(NCCS(=O)(=O)O)n2)ccc1/N=N/c1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)cc1S(=O)(=O)O	197235061	JVLTWZXUFNCTPH-WXBFSDFVSA-N	739.706	3.869	10	30	KHCC	
O=P(O)(O)c1cccc(/N=N/c2ccc(/N=N/c3c(O)ccc4cc(S(=O)(=O)O)cc(S(=O)(=O)O)c34)c(S(=O)(=O)O)c2)c1	150553392	HJBVBKCRIMMOCK-QSZPNPOGSA-N	672.568	3.919	10	30	KHCC	
CC(=O)Nc1ccc2c(O)c(/N=N/c3ccccc3S(=O)(=O)NS(=O)(=O)c3ccccc3)c(S(=O)(=O)O)cc2c1	111851351	CPQXDFQRCCFSPN-CYYJNZCTSA-N	604.644	3.833	10	30	KHCC	
CC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)[C@H]1/N=N/c1cc(S(=O)(=O)O)cc(Nc2nc(F)nc(F)c2Cl)c1C	111851388	RGHCUQWPZYSDHA-IWMHKECUSA-N	615.984	3.829	10	30	KHCC	
O=S(=O)(O)c1ccc(/N=N/c2cc(S(=O)(=O)O)c(O)c(/N=N/c3ccc(S(=O)(=O)O)cc3)c2O)cc1	111867977	RHNQSXMZOZSEFL-FLFKKZLDSA-N	558.528	3.669	10	30	KHCC	
Nc1c(Oc2ccc(S(=O)(=O)O)cc2)c(Oc2ccc(S(=O)(=O)O)cc2)c(N)c2c1C(=O)c1ccccc1C2=O	100452679	XLDQDTWZYFLTIA-UHFFFAOYSA-N	582.568	3.704	10	30	KHCC	
O=[N+]([O-])c1cc(S(=O)(=O)NCc2ccco2)ccc1NNC(=S)Nc1cccc(C(F)(F)F)c1	8616778	MGEUUHOVGBJHNA-UHFFFAOYSA-N	515.495	3.999	10	30	KHCC	
C=C(Br)C(=O)Nc1ccc(/N=N/c2c(N)ccc3cc(S(=O)(=O)O)cc(O)c23)c(S(=O)(=O)O)c1	111484380	TVHLNSDGFQLBQK-WCWDXBQESA-N	571.387	3.884	10	30	KHCC