smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
O=C1c2ccccc2C(=O)N1C[C@@H](I)CCCI	95696876	GMKPFOVCUOWTEC-VIFPVBQESA-N	469.060	3.301	50	30	JGGC	
N[P@@](=O)(OC[C@H](Br)CBr)OC[C@@H](Br)CBr	606533513	UQXDKQGMBCNGMT-NYCFATBVSA-N	496.756	3.403	50	30	JGGC	
O=C(NNC(=O)c1csc(CS(=O)(=O)c2ccc(Cl)cc2)n1)c1ccc(Cl)cc1	1047458	BBFZHYSDPWWRKG-UHFFFAOYSA-N	470.359	3.499	50	30	JGGC	
O=C(Cn1nnc(-c2cc(Cl)cc(Cl)c2)n1)NNC(=O)c1ccc(Cl)cc1Cl	1044957	FKLNEPYYHLXTKF-UHFFFAOYSA-N	460.108	3.415	50	30	JGGC	
N#CC1=C(N)n2c(s/c(=C/c3ccccc3Cl)c2=O)=C(C#N)[C@H]1c1ccccc1Cl	1037343	RXQCJLSGHBQUCF-XSORJCKLSA-N	451.338	3.168	50	30	JGGC	
N#CC1=C(N)n2c(s/c(=C/c3ccccc3Cl)c2=O)=C(C#N)[C@@H]1c1ccccc1Cl	1037345	RXQCJLSGHBQUCF-MMWCCMKASA-N	451.338	3.168	50	30	JGGC	
CC1(C)O[C@@H]2C[C@@H]3O[C@@]3(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C(=O)[C@@H]2O1	2265352216	WPKOGZCADCEDQF-UXGLMHHASA-N	452.623	3.194	50	30	JGGC	
CN(CCC#N)c1ccc(/C=N/NC(=O)C2CCN(C(=S)N[C@H]3C[C@H]4C=C[C@H]3C4)CC2)cc1	100242278	SGAKTRASLUKNIG-LKIIAGKUSA-N	464.639	3.038	50	30	JGGC	
CSCC[C@@H](NC(=O)c1ccc(C(F)(F)F)cc1)C(=O)NNC(=O)Nc1ccccc1	8637208	WKMKAOKYFUQIGD-MRXNPFEDSA-N	454.474	3.410	50	30	JGGC	
O=C1c2ccccc2C(=O)N1C[C@H](I)CCCI	95696875	GMKPFOVCUOWTEC-SECBINFHSA-N	469.060	3.301	50	30	JGGC	
Cc1csc2c(SCC(=O)NNS(=O)(=O)c3cccc(C(F)(F)F)c3)ncnc12	3046198	VQLVDPATGKWBFY-UHFFFAOYSA-N	462.500	3.120	50	30	JGGC	
CC1(C)O[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C=O)[C@@H]3c4cc5c(cc4C(=O)N[C@H]3[C@@H]2O1)OCO5	2265351631	FOMWPBUZBNEKHX-QOMSZJTQSA-N	475.614	3.350	50	30	JGGC	
Cc1csc2c(SCC(=O)NNS(=O)(=O)c3ccc(C(F)(F)F)cc3)ncnc12	2159120	WAGGQGCCEXMMLL-UHFFFAOYSA-N	462.500	3.120	50	30	JGGC	
CCOC(=O)NN(C(=O)OCC)/C(=C\C=C\N1CCCC1)c1nnn(-c2ccc(Cl)cc2)n1	63603666	ABQQZHRMPZSHBR-MICMPLQISA-N	475.937	3.386	50	30	JGGC	
NP(=O)(OC[C@@H](Br)CBr)OC[C@@H](Br)CBr	95704409	UQXDKQGMBCNGMT-WDSKDSINSA-N	496.756	3.403	50	30	JGGC	
COc1cc([N+](=O)[O-])c(OC)cc1SCC(=O)NNC(=O)c1c(Cl)cccc1Cl	1036220	FKBPZKMBDIBUOO-UHFFFAOYSA-N	460.295	3.472	50	30	JGGC	
COCCCn1c(SCC(=O)NNC(=O)C(Cl)Cl)nnc1-c1ccc(C(C)(C)C)cc1	95704525	HQUAIKQOGASJAJ-UHFFFAOYSA-N	488.441	3.322	50	30	JGGC	
O=C(Cn1nnc(-c2cccc(Cl)c2Cl)n1)NNC(=O)c1ccc(Cl)cc1Cl	1044961	OJGGTFXJQFPDBS-UHFFFAOYSA-N	460.108	3.415	50	30	JGGC	
CO/N=C1\CCCc2c(C(=O)NNS(=O)(=O)c3ccccc3Cl)sc(SC)c21	12367080	CUSQDVOTKNZJCB-UDWIEESQSA-N	460.002	3.434	50	30	JGGC	
C[C@H](C(=O)NNC(=O)C(C)(C)C)n1nnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1	2148211	ZDKYAXVNKVWTHP-MRVPVSSYSA-N	452.359	3.132	50	30	JGGC	
O=C(C[C@H]1C=CC(=O)[C@](O)(COCc2ccccc2)[C@@H]1OCc1ccccc1)NCCCCl	2265351724	JGXAZVVADPEJDI-DNRSQYFGSA-N	471.981	3.410	50	30	JGGC	
Cn1c(Cc2ccsc2)nnc1SCC(=O)NNC(=O)c1ccc(C(F)(F)F)cc1	1324097	AENMBYOAIYLHKH-UHFFFAOYSA-N	455.487	3.040	50	30	JGGC	
Oc1ccc2c3c1O[C@H]1[C@H](N(CCCl)CCCl)CC[C@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314	604935994	OSLQQDMGHVQLCH-OHHYZGJZSA-N	467.437	3.105	50	30	JGGC	
Cn1nc(-c2ccc(S(=O)(=O)NNC(=O)c3cccc(Cl)c3)s2)cc1C(F)(F)F	1038104	OQNPRZFOOIJIRU-UHFFFAOYSA-N	464.878	3.444	50	30	JGGC	
COc1cc([N+](=O)[O-])c(OC)cc1SCC(=O)NNC(=S)Nc1cccc(Cl)c1	2161018	INFQXKSVTJMPHG-UHFFFAOYSA-N	456.933	3.375	50	30	JGGC	
O=C(Cn1nnc(-c2cccc(C(F)(F)F)c2)n1)NNC(=O)c1ccc(Cl)cc1Cl	17634200	SBQAEJCNIKCNTC-UHFFFAOYSA-N	459.215	3.127	50	30	JGGC	
Cc1cc(N(CCO)CCO)ccc1/N=N/c1ccc(S(=O)(=O)NCCCl)cc1Cl	31317842	IQJLIBJIBFXYCA-WCWDXBQESA-N	475.398	3.372	50	30	JGGC	
C[C@@H](C(=O)NNC(=O)C(C)(C)C)n1nnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1	2148210	ZDKYAXVNKVWTHP-QMMMGPOBSA-N	452.359	3.132	50	30	JGGC	
CCCN(CCC)S(=O)(=O)c1ccc(C(=O)NNC(=S)Nc2cccc(OC)c2)cc1	8629677	NQYCWKBHNGEOIO-UHFFFAOYSA-N	464.613	3.137	50	30	JGGC	
COc1nc(N)nc2c1ccn2[C@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]2OC(C)(C)O[C@@H]12	196177809	JYDWCPAPYXMKPS-ADAWSYLGSA-N	450.612	3.461	50	30	JGGC	
O=C(Cn1nnc(-c2cccc(C(F)(F)F)c2)n1)NNC(=S)Nc1ccccc1Cl	1044976	SNSYXTDQTNQICS-UHFFFAOYSA-N	455.853	3.030	50	30	JGGC	
O=C(CCCCCCCCCCC(=O)NNC(=O)c1ccccc1O)NNC(=O)c1ccccc1O	111417263	KKZSDWROKQKKPM-UHFFFAOYSA-N	498.580	3.221	50	30	JGGC	
NP(=O)(OC[C@H](Br)CBr)OC[C@H](Br)CBr	95704407	UQXDKQGMBCNGMT-PHDIDXHHSA-N	496.756	3.403	50	30	JGGC	
CN(CCC#N)c1ccc(/C=N/NC(=O)C2CCN(C(=S)N[C@@H]3C[C@H]4C=C[C@H]3C4)CC2)cc1	100242275	SGAKTRASLUKNIG-ZUDBSTQESA-N	464.639	3.038	50	30	JGGC	
CC1(C)O[C@@H]2C[C@@H]3O[C@]3(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C(=O)[C@@H]2O1	2265352215	WPKOGZCADCEDQF-SRCYTUNASA-N	452.623	3.194	50	30	JGGC	
C[C@@H](C(=O)NNC(=O)NC(C)(C)C)n1nnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1	3134156	WGFYBTXRXQSHAC-QMMMGPOBSA-N	467.374	3.068	50	30	JGGC	
CC1(C)[C@H](C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@H](Br)[C@@H]2[S@]1=O	85475188	MHQYJIDSSLKVOK-BEKNKMAWSA-N	462.365	3.161	50	30	JGGC	
CCNc1nc(SSc2nc(NCC)nc(N(CC)CC)n2)nc(N(CC)CC)n1	31331670	YJMUGCWPZVMLMP-UHFFFAOYSA-N	452.658	3.412	50	30	JGGC	
Cc1ccc(S(=O)(=O)NC(=O)NNC(=O)c2cc(C(C)(C)C)nn2Cc2ccc(F)cc2)cc1	12370082	BBCCDOVSFRSFDH-UHFFFAOYSA-N	487.557	3.009	50	30	JGGC	
COc1ccc2c3c1O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@H](OC2=O)[C@]31CCOC(C)=O	2265351691	HSTAQAHUZFUTDZ-DZECSDGDSA-N	478.614	3.341	50	30	JGGC	
COc1ccc(NC(=S)NNC(=O)CSCC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1	8648552	SXAKQUFIVZBUTR-UHFFFAOYSA-N	488.513	3.283	50	30	JGGC	
Nc1c(S(=O)(=O)O)cc(Nc2cccc(NC(=O)CCl)c2)c2c1C(=O)c1ccccc1C2=O	31490718	ZNSVDUZZRVPXAZ-UHFFFAOYSA-N	485.905	3.212	50	30	JGGC	
CN(C)c1ccsc1C(=O)NNS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	1026254	UIUPGXIWGZIZGB-UHFFFAOYSA-N	461.409	3.475	50	30	JGGC	
CCO[Si](CCCNC(=S)NCCC[Si](OCC)(OCC)OCC)(OCC)OCC	195772093	CHKNQQMXFCNQQZ-UHFFFAOYSA-N	484.808	3.328	50	30	JGGC	
Oc1ccc2c3c1O[C@H]1[C@@H](N(CCCl)CCCl)CC[C@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314	2539825	OSLQQDMGHVQLCH-IHDINZNASA-N	467.437	3.105	50	30	JGGC	
CCn1nc(C)c(Br)c1C(=O)NNC(=O)c1ncc(C(F)(F)F)cc1Cl	1035812	WUFNZLVMTZDNMI-UHFFFAOYSA-N	454.634	3.116	50	30	JGGC	
CC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)C(=O)/C(C#N)=C/c1cc2ccc(F)cc2oc1=O	1774020939	XJDIGJKQFSLHBT-LICLKQGHSA-N	486.496	3.351	50	30	JGGC	
CC1(C)O[C@H]2C[C@@H]3O[C@@]3(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C(=O)[C@@H]2O1	2265352213	WPKOGZCADCEDQF-BTKWVRSESA-N	452.623	3.194	50	30	JGGC	
O=C(CSCC(=O)Nc1ccc(OC(F)(F)F)cc1)NNC(=S)Nc1ccccc1	8648550	VYBGPQZVWDRVPK-UHFFFAOYSA-N	458.487	3.275	50	30	JGGC	
COc1cc(/C=N/NC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)ccc1OC(=O)c1ccc(C)cc1	33958878	UEYCTWSHWYIJMX-WYMPLXKRSA-N	465.466	3.095	50	30	JGGC	
CC1(C)O[C@H]2C[C@@H]3O[C@]3(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C(=O)[C@@H]2O1	2265352214	WPKOGZCADCEDQF-IFOBJOEFSA-N	452.623	3.194	50	30	JGGC	
O=C(Cn1nnc(-c2cccc(C(F)(F)F)c2)n1)NNC(=S)Nc1ccc(C(F)(F)F)cc1	1044978	MMOIDBYNCTYMAI-UHFFFAOYSA-N	489.405	3.396	50	30	JGGC	
O=C(Cn1nnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)NNC(=O)c1ccc(Cl)cc1	3180394	HTSOXGCQTHLXHS-UHFFFAOYSA-N	492.767	3.492	50	30	JGGC	
O=C(CCN(Cc1ccco1)S(=O)(=O)c1ccc(Cl)cc1)NNC(=O)Nc1ccccc1	8648567	PATRVSKFGLELLC-UHFFFAOYSA-N	476.942	3.367	50	30	JGGC	
CSCC[C@H](NC(=O)c1ccc(C(F)(F)F)cc1)C(=O)NNC(=O)Nc1ccccc1	8637207	WKMKAOKYFUQIGD-INIZCTEOSA-N	454.474	3.410	50	30	JGGC	
COc1cc([N+](=O)[O-])c(OC)cc1SCC(=O)NNC(=S)Nc1ccc(C)cc1C	2161020	QUFVCMQLHXRATJ-UHFFFAOYSA-N	450.542	3.339	50	30	JGGC	
CC1(C)O[C@H]2[C@@H](O1)[C@H]1NC(=O)c3cc4c(cc3[C@H]1[C@@H](C=O)[C@@H]2O[Si](C)(C)C(C)(C)C)OCO4	2265351632	FOMWPBUZBNEKHX-YUXYBWSUSA-N	475.614	3.350	50	30	JGGC	
CC(C)[C@H](N)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CO[Si](C)(C)C(C)(C)C)cc1	504256789	GFLUZYWIOXHYRH-PMACEKPBSA-N	493.725	3.064	50	30	JGGC	
O=C(CCN(Cc1ccco1)S(=O)(=O)c1ccc(Cl)cc1)NNC(=O)c1cccs1	8648566	PKTNEVGZNKFGTK-UHFFFAOYSA-N	467.956	3.037	50	30	JGGC	
C[C@H](C(=O)NNC(=O)NC(C)(C)C)n1nnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1	3134157	WGFYBTXRXQSHAC-MRVPVSSYSA-N	467.374	3.068	50	30	JGGC	
N#Cc1c(-c2ccccc2)c(-c2ccccc2)nn(CC(=O)NNC(=S)Nc2ccccc2)c1=O	1034633	XEQZEWUHWYVIIR-UHFFFAOYSA-N	480.553	3.467	50	30	JGGC	
CCCc1cc(=O)oc2cc(OCC(=O)NNC(=S)NC(=O)c3ccc(Cl)cc3)ccc12	2148529	PXAPXAJWESXUFQ-UHFFFAOYSA-N	473.938	3.113	50	30	JGGC	
COc1ccc(C(=O)NNC(=O)CSCCCN2CCN(c3cccc(Cl)c3)CC2)cc1	8715178	UDWDNASFEFLARU-UHFFFAOYSA-N	477.030	3.055	50	30	JGGC	
COc1ccc(S(=O)(=O)NNC(=O)c2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)cc1	1028606	IFLSOGIIUQTQJS-UHFFFAOYSA-N	474.848	3.176	50	30	JGGC	
CCOC(=O)C12CC(CI)(C1)OC21CCN(C(=O)OC(C)(C)C)CC1	1535642560	PHURLNZOKMQIRZ-UHFFFAOYSA-N	465.328	3.303	50	30	JGGC	
Cc1ccc(S(=O)(=O)NNC(=O)c2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)cc1	1027036	GXDPHMHVRPLJLK-UHFFFAOYSA-N	458.849	3.476	50	30	JGGC	
CSc1sc(C(=O)NNS(=O)(=O)c2ccccc2C(F)(F)F)c2c1[C@H](O)CCC2	2157942	KCWPVWWSUICKMN-LLVKDONJSA-N	466.528	3.482	50	30	JGGC	
COc1nc(N)nc2c1ccn2[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]2OC(C)(C)O[C@H]21	196177825	JYDWCPAPYXMKPS-ATNYBXOESA-N	450.612	3.461	50	30	JGGC	in-vitro
Cc1cc(-c2nn(C)c(=O)c3ccccc23)cc(C)c1OCC(=O)NNC(=O)Nc1ccccc1	3120013	SHEKXKTZMMCQBJ-UHFFFAOYSA-N	471.517	3.449	50	30	JGGC	
O=C(NNS(=O)(=O)c1ccc(F)cc1)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F	1027047	XKEGNNPEMMITLS-UHFFFAOYSA-N	462.812	3.307	50	30	JGGC	
CC1(C)[C@H](C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@H](Br)[C@@H]2[S@@]1=O	85475187	MHQYJIDSSLKVOK-PGXADUCISA-N	462.365	3.161	50	30	JGGC	
CSc1sc(C(=O)NNS(=O)(=O)c2ccccc2C(F)(F)F)c2c1[C@@H](O)CCC2	2157944	KCWPVWWSUICKMN-NSHDSACASA-N	466.528	3.482	50	30	JGGC	
COc1cc(C(=O)NNc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])cc(OC)c1OC	12339781	LMCRLFLLLJJFDX-UHFFFAOYSA-N	460.321	3.305	50	30	JGGC	
COc1cc(C(=O)NNS(=O)(=O)c2ccc(Cl)cc2)c(-n2c(C)ccc2C)cc1OC	1027605	SIISVYXKDQBMPO-UHFFFAOYSA-N	463.943	3.388	50	30	JGGC	
O=C(CSCCCN1CCN(c2cccc(Cl)c2)CC1)NNC(=O)Nc1ccccc1	8648530	DKGMWVHOFOBRRH-UHFFFAOYSA-N	462.019	3.438	50	30	JGGC