smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CC(=O)OC[C@H]1O[C@@H](n2cnc(C#N)c2I)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	34318965	ZCKJMOSDZVYMCR-GUIRCDHDSA-N	477.211	0.683	30	30	JCEC	in-vitro
CN(C)c1ccc2c(c1O)C(=O)C1=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2	13736628	OKFZIWLJQFWHMA-SEEQWMCZSA-N	457.483	0.187	30	30	JCEC	in-vitro
CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)ccc([N+](=O)[O-])c4C[C@@H]3C[C@H]12	96030375	PHMPSHIUYYLXKR-IKFMWCPTSA-N	459.411	0.029	30	30	JCEC	
Nc1ncnc2c1nc(N/N=C/c1c(Cl)cccc1Cl)n2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	8636780	DCVZMPNQAMHMMK-OOEQMFFZSA-N	454.274	0.773	30	30	JCEC	
NCCO/N=C(\CCCCO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O)c1ccc(C(F)(F)F)cc1	575417316	BFHCANBAKJDDQR-SIAOUJRISA-N	480.436	0.464	30	30	JCEC	
CC(=O)N[C@H]1/C(=N\OC(=O)Nc2ccccc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	100053059	WIPJJKKTCDJFST-HOWPJYOHSA-N	479.442	0.879	30	30	JCEC	
Nc1ncnc2c1nc(N/N=C/c1ccc(OC(=O)c3ccco3)cc1)n2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	8636783	RCZVONGVPOGWCT-XDLCRJKDSA-N	495.452	0.278	30	30	JCEC	
CCN(C)c1ccc(O)c2c1C[C@@H]1C[C@@H]3[C@@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@]3(O)C(O)=C1C2=O	110343499	NZYQBUHFIHFYPU-RTIIIIAPSA-N	471.510	0.577	30	30	JCEC	in-vitro
COC(=O)c1sccc1NC(=O)C[C@H]1C(=O)NCCN1S(=O)(=O)c1ccccc1C#N	8636673	QITSMYQBAMPUSU-AWEZNQCLSA-N	462.509	0.924	30	30	JCEC	
CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(ccc([N+](=O)[O-])c4O)C[C@@H]3C[C@H]12	96030376	IEJWCNPEOOQYLP-JUQAWNIISA-N	459.411	0.029	30	30	JCEC	
[N-]=[N+]=Nc1ccc(C(=O)CSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)cc1	8195608	POHHFIIXXRDDJW-STQMWFEESA-N	466.476	0.422	30	30	JCEC	aggregator,in-vitro
CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(CC(=O)Nc1ccccc1C(C)=O)c(=O)n2C	504642279	PSXRDXBDFFLJLR-QGZVFWFLSA-N	491.552	0.689	30	30	JCEC	
CCOC(=O)/C(C#N)=c1\s/c(=C/Nc2ccc(NC(=O)CCN3CCOCC3)cc2)c(=O)n1CC	100031641	HFDHAAYRABLZOX-UDPKXKDHSA-N	499.593	0.678	30	30	JCEC	
CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@H](O)[C@@H]3C[C@H]12	101511207	FMTDIUIBLCQGJB-WZODHSEKSA-N	464.858	0.265	30	30	JCEC	
CC(=O)OC[C@H]1O[C@@H](n2cnc(C#N)c2I)[C@@H](OC(C)=O)[C@H]1OC(C)=O	34318963	ZCKJMOSDZVYMCR-UKTARXLSSA-N	477.211	0.683	30	30	JCEC	in-vitro
CN(C)c1ccc(O)c2c1C[C@@H]1C[C@@H]3[C@@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@]3(O)c3n[nH]c-2c31	96331683	MQKZTYSCFGLAOV-CYPVMIEUSA-N	453.499	0.506	30	30	JCEC	
CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@H](O)[C@H]3C[C@H]12	13719778	FMTDIUIBLCQGJB-YZUGRECPSA-N	464.858	0.265	30	30	JCEC	biogenic
NCCO/N=C(\CCCCO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]1O)c1ccc(C(F)(F)F)cc1	575417321	BFHCANBAKJDDQR-ZSSVFOPXSA-N	480.436	0.464	30	30	JCEC	
CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@H](O)[C@H]3C[C@@H]12	13719769	FMTDIUIBLCQGJB-KXPGYZOPSA-N	464.858	0.265	30	30	JCEC	biogenic
O=C(O)C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)/C1=N\Nc1ccc(S(=O)(=O)O)cc1	100196963	HOSOJXUREVIOMO-AQTBWJFISA-N	468.425	0.435	30	30	JCEC	in-vitro
COC(=O)c1sccc1NC(=O)C[C@@H]1C(=O)NCCN1S(=O)(=O)c1ccccc1C#N	8636672	QITSMYQBAMPUSU-CQSZACIVSA-N	462.509	0.924	30	30	JCEC	
O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)Oc1ccc([C@@]2(c3ccc(O)cc3)OC(=O)c3ccccc32)cc1	138635959	SCNHUXDEAUODRV-PICATGQPSA-N	494.452	0.402	30	30	JCEC	
CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc([N+](=O)[O-])c4C[C@H]3C[C@@H]12	4217155	PHMPSHIUYYLXKR-UVPAEMEASA-N	459.411	0.029	30	30	JCEC	in-man
CC(=O)OC[C@H]1O[C@@H](n2cnc(C#N)c2I)[C@H](OC(C)=O)[C@H]1OC(C)=O	108477776	ZCKJMOSDZVYMCR-QVHKTLOISA-N	477.211	0.683	30	30	JCEC	in-vitro
O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)Oc1ccc([C@]2(c3ccc(O)cc3)OC(=O)c3ccccc32)cc1	138635847	SCNHUXDEAUODRV-CTVYPFPQSA-N	494.452	0.402	30	30	JCEC	
CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@H](O)[C@@H]3C[C@@H]12	142587761	FMTDIUIBLCQGJB-KLYILOHOSA-N	464.858	0.265	30	30	JCEC