smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
COc1ccccc1NC(=O)c1cc2ccccc2c(/N=N/c2ccc3[nH]c(=O)[nH]c(=O)c3c2)c1O	111492332	QQGVOSBHYLLPEI-NVQSTNCTSA-N	481.468	4.752	10	30	JJCC	
CCCCC1(CN2CCN(Cc3ccccc3)CC2)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O	20458387	ARVOYWMDHKCDEK-UHFFFAOYSA-N	496.655	4.976	10	30	JJCC	
COc1ccc(Oc2ccc(C(F)(F)F)cc2NS(=O)(=O)c2cccc3nonc23)cc1	1028515	MRMNKZFMZBFLRD-UHFFFAOYSA-N	465.409	4.843	10	30	JJCC	
Nc1ccc2cc(S(=O)(=O)O)cc(O)c2c1/N=N/c1ccccc1S(=O)(=O)Oc1ccccc1	44710368	RPSOMEXMDUJKMH-OCOZRVBESA-N	499.526	4.557	10	30	JJCC	
O=C(Nc1cc(N(CCO)CCO)ccc1/N=N/c1ccc([N+](=O)[O-])cc1Cl)c1ccccc1	31361864	NGQZKLOOMICCSD-CYYJNZCTSA-N	483.912	4.707	10	30	JJCC	
O=C(N[C@@H](c1ccccc1O)[C@@H](NC(=O)c1ccccc1)c1ccccc1O)c1ccccc1	4352865	JYYZYROBFYUBKO-UIOOFZCWSA-N	452.510	4.740	10	30	JJCC	
COC(=O)c1sccc1NC=C1C(=O)N(c2ccc(OC(F)(F)F)cc2)N=C1C(F)(F)F	2265278813	SSYIFSYLRQEGFM-UHFFFAOYSA-N	479.358	4.694	10	30	JJCC	
O=S(=O)(Nc1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1)c1cccc2nonc12	1032425	USCMKEUVJQJLGD-UHFFFAOYSA-N	491.476	4.957	10	30	JJCC	
CCOC(=O)C1=NN(c2ccccc2)/C(=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)S1	12340732	BAKSRGYAYUGKRA-NJNXFGOHSA-N	468.538	4.779	10	30	JJCC	
CC(=O)OCCN(CCOC(C)=O)c1ccc(N=Nc2ccc([N+](=O)[O-])cc2Cl)c(C)c1	256186972	BDAQFSJXVZDVGC-UHFFFAOYSA-N	462.890	4.905	10	30	JJCC	
O=C1C(=Cc2ccc(OCc3ccccc3)cc2)SC(=S)N1N1C(=O)c2ccccc2C1=O	2265233853	DPEQZTHRLMHKOR-UHFFFAOYSA-N	472.547	4.678	10	30	JJCC	
CN1CCN(c2ccc(C=C3N=C(SCc4ccc(Cl)c(Cl)c4)NC3=O)cc2)CC1	2265276384	HGWSBFOWHQVQBG-UHFFFAOYSA-N	461.418	4.505	10	30	JJCC	
CCCCC1([C@@H]2CC(=O)N(c3ccccc3)C2=O)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O	8648725	ZYYSXLUOTOXOAW-XMMPIXPASA-N	481.552	4.738	10	30	JJCC	
CC1=NN(c2cc(Cl)c(S(=O)(=O)O)cc2Cl)C(=O)[C@@H]1/N=N/c1ccccc1Cl	111901561	MLABKJBGEAOKTC-WGLILOHCSA-N	461.714	4.769	10	30	JJCC	
CCCCC1([C@H]2CC(=O)N(c3ccccc3)C2=O)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O	100207137	ZYYSXLUOTOXOAW-DEOSSOPVSA-N	481.552	4.738	10	30	JJCC	
COc1cc(NC(=O)c2ccccc2)c2c(c1NC(=O)c1ccccc1)C(=O)c1ccccc1C2=O	38634635	BRCRLXMIRKSHJK-UHFFFAOYSA-N	476.488	4.975	10	30	JJCC	
O=C(O)c1cc(/N=N/c2ccc(/N=N/c3ccc(O)c(C(=O)O)c3)c(S(=O)(=O)O)c2)ccc1O	38633268	KYVGEWKTOGUGSN-RLPYSRNMSA-N	486.418	4.572	10	30	JJCC	
CCN(CCN1C(=O)CCC1=O)c1ccc(/N=N/c2ccc([N+](=O)[O-])c(Cl)c2)c(NC(C)=O)c1	31371250	VNAXPGFEMFHYOF-OCEACIFDSA-N	486.916	4.597	10	30	JJCC	
O=S(=O)(Nc1cc(C(F)(F)F)ccc1N1CCc2ccccc2C1)c1cccc2nonc12	1029810	OVUCJYVZLVZFFV-UHFFFAOYSA-N	474.464	4.605	10	30	JJCC	
Nc1ccc2cc(S(=O)(=O)O)cc(O)c2c1/N=N/c1ccccc1S(=O)(=O)c1ccccc1	38171352	MAUHYLITSXECQK-OCOZRVBESA-N	483.527	4.623	10	30	JJCC	
Cc1ccc(/C=C2/SC(=S)N(c3ccc(S(=O)(=O)Nc4nccs4)cc3)C2=O)cc1	8648180	OUTLVGYJXCIIQR-SFQUDFHCSA-N	473.626	4.658	10	30	JJCC	
CNc1cc(NC(C)=O)c(/N=N/c2c(Br)cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OC	111406266	QBILVGKVVDFNJB-QZQOTICOSA-N	467.236	4.690	10	30	JJCC	
CCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(NC(C)=O)ccc23)c(OC)c1	26847463	PTSLCIZOHHWQJU-UHFFFAOYSA-N	464.547	4.860	10	30	JJCC	
O=C(NC1(NCc2ccc(Cl)cc2)C(=O)c2ccccc2C1=O)c1ccc(C(F)(F)F)cc1	20223538	IMIAOCMTHFBNDW-UHFFFAOYSA-N	472.850	4.654	10	30	JJCC	
COc1cc(Nc2ccc(NC(C)C)c3c2C(=O)c2ccccc2C3=O)c(C)c(S(=O)(=O)O)c1	223692485	TVTZZTPNHXZCMW-UHFFFAOYSA-N	480.542	4.590	10	30	JJCC	
O=S(=O)(O)c1ccc2cc(/N=N/c3cc(S(=O)(=O)O)c4ccccc4c3O)ccc2c1	38610988	UVCQENJLTDZMKH-QURGRASLSA-N	458.473	4.607	10	30	JJCC	
CCNS(=O)(=O)c1cc(Cl)c(/N=N/c2c(C)n(S(=O)(=O)O)c3ccccc23)cc1Cl	33607162	KAWYEGYACIUCSO-QURGRASLSA-N	491.378	4.621	10	30	JJCC	
O=C(N[C@@H](c1ccccc1O)[C@H](NC(=O)c1ccccc1)c1ccccc1O)c1ccccc1	13465912	JYYZYROBFYUBKO-WMPKNSHKSA-N	452.510	4.740	10	30	JJCC	
CC(=O)Nc1ccc(/N=N/c2c(N)ccc3cc(S(=O)(=O)O)cc(O)c23)c(C(F)(F)F)c1	38633560	WZMFZOXPBUCMPA-OCEACIFDSA-N	468.413	4.767	10	30	JJCC	
CC1=NN(c2cc(Cl)c(S(=O)(=O)O)cc2Cl)C(=O)[C@H]1/N=N/c1ccccc1Cl	111901566	MLABKJBGEAOKTC-IWKHNONTSA-N	461.714	4.769	10	30	JJCC	
COCCOCCOc1cc(Nc2c(C)cc(C)cc2C)c2c(c1N)C(=O)c1ccccc1C2=O	38634791	LAKNHEAPHMBKTO-UHFFFAOYSA-N	474.557	4.755	10	30	JJCC	
CCCCCCOc1ccc(/N=N/[C@H]2C(=O)N(c3ccc(S(=O)(=O)O)cc3)N=C2C)cc1	111873065	ACGVLUXKRXNVBV-VANSDEMISA-N	458.540	4.767	10	30	JJCC	
CCOCCOCCN1C(=O)c2cccc3c(O)c(/N=N/c4ccc([N+](=O)[O-])cc4C)cc(c23)C1=O	111878834	LBTJLLHSDMFUTN-CYYJNZCTSA-N	492.488	4.827	10	30	JJCC	
COc1ccc(CCN2C(=O)/C(=C/c3c(F)c(F)c(F)c(F)c3F)SC2=S)cc1OC	3180644	POBCOBIPTUDPMG-JYRVWZFOSA-N	475.460	4.843	10	30	JJCC	
Cc1cccc(C)c1N1CCN(CN(O)C2=NC(=O)C(=Cc3ccccc3C(F)(F)F)S2)CC1	2265279121	HZLCXVASBAUISY-UHFFFAOYSA-N	490.551	4.763	10	30	JJCC	
Cc1cc(C(C)(C)C)ccc1Nc1cc(S(=O)(=O)O)c(N)c2c1C(=O)c1ccccc1C2=O	33605788	AJSZXWSJONEJCC-UHFFFAOYSA-N	464.543	4.640	10	30	JJCC	
CCN(CCN1C(=O)CCC1=O)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2Cl)c(NC(C)=O)c1	31393015	UDGFRBMYHZURLH-OCEACIFDSA-N	486.916	4.597	10	30	JJCC	
CCCCCCOc1ccc(/N=N/[C@@H]2C(=O)N(c3ccc(S(=O)(=O)O)cc3)N=C2C)cc1	111873071	ACGVLUXKRXNVBV-ZGBROZEESA-N	458.540	4.767	10	30	JJCC	
CC(=O)OCCN(CCOC(C)=O)c1ccc(/N=N/c2nc3ccc([N+](=O)[O-])cc3s2)c(C)c1	31373943	QWTGQMDYCRRUTB-OCOZRVBESA-N	485.522	4.861	10	30	JJCC	
O=C(N[C@H](c1ccccc1O)[C@H](NC(=O)c1ccccc1)c1ccccc1O)c1ccccc1	4352864	JYYZYROBFYUBKO-CLJLJLNGSA-N	452.510	4.740	10	30	JJCC	
Cc1ccc(S(=O)(=O)c2ccccc2/N=N/c2c(N)ccc3cc(S(=O)(=O)O)cc(O)c23)cc1	38633127	JCPKFYGRTWSJAE-OCEACIFDSA-N	497.554	4.931	10	30	JJCC	
Nc1c(Oc2ccc(OCCOc3ccccc3)cc2)cc(O)c2c1C(=O)c1ccccc1C2=O	33986594	XRESJEKELBUBIL-UHFFFAOYSA-N	467.477	5.000	10	30	JJCC	
CC1=NN(c2c(C)cccc2Cl)C(=O)[C@H]1/N=N/c1ccc2ccccc2c1S(=O)(=O)O	111421293	KGIUUGAGFHWHRX-FTGFMQHASA-N	456.911	4.923	10	30	JJCC	
Cc1ccc(S(=O)(=O)Nc2cc(Oc3ccccc3)c(N)c3c2C(=O)c2ccccc2C3=O)cc1	31302715	VOOHPYUBEFOAEZ-UHFFFAOYSA-N	484.533	4.946	10	30	JJCC	
Cc1ccc(Nc2cc(S(=O)(=O)c3ccccc3)c(N)c3c2C(=O)c2ccccc2C3=O)cc1	31308277	HGEORFVMRAZOSF-UHFFFAOYSA-N	468.534	4.929	10	30	JJCC	
CC1=NN(c2ccccc2)C(=O)/C1=C1/SC(C(=O)Nc2ccccc2)=NN1c1ccccc1	13465627	ZAFCGSQGJNVQMA-NJNXFGOHSA-N	453.527	4.826	10	30	JJCC	
CC1=NN(c2cc(S(=O)(=O)O)ccc2Cl)C(=O)[C@@H]1/N=N/c1cc(Cl)ccc1Cl	111904035	INVNWHLQXQVRMB-WGLILOHCSA-N	461.714	4.769	10	30	JJCC	
O=[N+]([O-])c1ccc(/N=N/c2c(O)ccc(/N=N/c3cc(S(=O)(=O)O)ccc3O)c2O)cc1	111901670	NLYOWADPRLXFCW-OUONPEQCSA-N	459.396	4.789	10	30	JJCC	
CC1=NN(c2c(C)cccc2Cl)C(=O)[C@@H]1/N=N/c1ccc2ccccc2c1S(=O)(=O)O	111421288	KGIUUGAGFHWHRX-IUBFCHALSA-N	456.911	4.923	10	30	JJCC	
CC(C)Nc1ccc(N[C@H](C)CCc2ccccc2S(=O)(=O)O)c2c1C(=O)c1ccccc1C2=O	31490546	IUGGMJIBIQQREU-QGZVFWFLSA-N	492.597	4.962	10	30	JJCC	
CC(C)Nc1ccc(N[C@@H](C)CCc2ccccc2S(=O)(=O)O)c2c1C(=O)c1ccccc1C2=O	31490544	IUGGMJIBIQQREU-KRWDZBQOSA-N	492.597	4.962	10	30	JJCC	
O=S(=O)(O)c1cccc2c(S(=O)(=O)O)c(/N=N/c3c(O)ccc4ccccc34)ccc12	111407721	MILBUOZMHFETOE-QURGRASLSA-N	458.473	4.607	10	30	JJCC	
O=S(=O)(O)c1ccc2c(/N=N/c3ccc4ccccc4c3S(=O)(=O)O)c(O)ccc2c1	38191660	DCGLQMIBQXUDMC-QURGRASLSA-N	458.473	4.607	10	30	JJCC	
CC1=NN(c2cc(S(=O)(=O)O)ccc2Cl)C(=O)[C@H]1/N=N/c1cc(Cl)ccc1Cl	111904040	INVNWHLQXQVRMB-IWKHNONTSA-N	461.714	4.769	10	30	JJCC	
COc1ccc(N2CN(C(Cl)(Cl)Cl)CN(C(Cl)(Cl)Cl)C2)cc1OC	116269021	SUNROOQLEDJGBR-UHFFFAOYSA-N	458.000	4.656	10	30	JJCC