smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
O=C(CCC(=O)ON1C(=O)C[C@@H](S(=O)(=O)O)C1=O)ON1C(=O)C[C@@H](S(=O)(=O)O)C1=O	100132424	ALXYGYXJUAIRNA-PHDIDXHHSA-N	472.362	-3.286	30	30	JAEC	in-vitro
CCCCCCCCO[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O	77311961	LAVIBJFXURBICK-FFIPVLBGSA-N	495.566	-1.869	30	30	JAEC	in-vitro
O=C(CCOC[C@H]1CO1)N1CN(C(=O)CCOC[C@@H]2CO2)CN(C(=O)CCOC[C@@H]2CO2)C1	78244444	HIILPLVHMVHXHX-KURKYZTESA-N	471.507	-1.225	30	30	JAEC	
CCCCCCCCCCCCCCCCCCSCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	238809164	LCVLXPYSKDKYEK-ZSVUZHBWSA-N	979.186	-1.730	30	30	JAEC	
O=C(CCN1C(=O)C=CC1=O)NCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O	725403037	LQAQWVUOOSWWST-UHFFFAOYSA-N	469.447	-1.535	30	30	JAEC	
CN1[C@H]2CC(OC(=O)[C@H](CO[C@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c3ccccc3)C[C@H]1[C@@H]1O[C@H]12	1070009446	NIZFCRZRBBERQF-UZBOBDMUSA-N	479.482	-1.165	30	30	JAEC	
C[C@H](NS(=O)(=O)O)[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c1csc(N)n1)C(=O)O	38811109	IBLNMEMSULYOOK-VEHQQRBSSA-N	453.455	-1.341	30	30	JAEC	in-vitro
CCCCCCCC(=O)OC[C@@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@@H]1O	102210873	WSRKPJOHKUHAFB-LSJQVBNWSA-N	468.496	-2.484	30	30	JAEC	
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)C[S@@](=O)[C@H]12)c1csc(N)n1	72266246	MMQXRUYUBYWTDP-KEIGCJKLSA-N	471.473	-1.607	30	30	JAEC	in-man
O=C(CCC(=O)ON1C(=O)C[C@H](S(=O)(=O)O)C1=O)ON1C(=O)C[C@H](S(=O)(=O)O)C1=O	100132413	ALXYGYXJUAIRNA-WDSKDSINSA-N	472.362	-3.286	30	30	JAEC	in-vitro
CCCCCCCC(=O)OC[C@@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	575232568	WSRKPJOHKUHAFB-YIVQTPAXSA-N	468.496	-2.484	30	30	JAEC	
CN1C[C@H](O)[C@@H]2NC(N[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@H]3N(C)C(=O)C/N=C/N)=N[C@@H]2C1=O	223644432	UKVRKLWCFNTXTF-BEOUZARFSA-N	486.486	-5.539	30	30	JAEC	
CN1[C@H]2CC(OC(=O)[C@H](CO[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c3ccccc3)C[C@H]1[C@H]1O[C@H]21	1070009445	NIZFCRZRBBERQF-QDFXIRGDSA-N	479.482	-1.165	30	30	JAEC	
CCCCCCCCO[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@H]1NC(C)=O	575231583	LAVIBJFXURBICK-UFOGOPBZSA-N	495.566	-1.869	30	30	JAEC	
O=C(CCC(=O)ON1C(=O)C[C@@H](S(=O)(=O)O)C1=O)ON1C(=O)C[C@H](S(=O)(=O)O)C1=O	77285019	ALXYGYXJUAIRNA-OLQVQODUSA-N	472.362	-3.286	30	30	JAEC	in-vitro
CS(=O)(=O)CCC[C@@H](/C(O)=N/OS(=O)(=O)O)[C@@]1(S)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	238790918	HXFICEZVTWHKPJ-BZKDFATFSA-N	469.512	-2.782	30	30	JAEC	
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)C[S@](=O)[C@H]12)c1csc(N)n1	40163272	MMQXRUYUBYWTDP-ICXGKRFYSA-N	471.473	-1.607	30	30	JAEC	in-man
CS(=O)(=O)CCC[C@H](/C(O)=N/OS(=O)(=O)O)[C@@]1(S)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	238790919	HXFICEZVTWHKPJ-NHHPSLCESA-N	469.512	-2.782	30	30	JAEC	
O=C(CCCCC(=O)NCC(=O)ON1C(=O)CCC1=O)NCC(=O)ON1C(=O)CCC1=O	95722754	QZGSIJFEGXNIKN-UHFFFAOYSA-N	454.392	-2.006	30	30	JAEC	
O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)NCCS)CCN(CC(=O)O)CC1	44137688	QWZAFKACIMRLPV-UHFFFAOYSA-N	463.557	-2.492	30	30	JAEC	in-vitro
O=C(CCOC[C@H]1CO1)N1CN(C(=O)CCOC[C@H]2CO2)CN(C(=O)CCOC[C@H]2CO2)C1	255976361	HIILPLVHMVHXHX-BZSNNMDCSA-N	471.507	-1.225	30	30	JAEC	
CCCCCCCC(=O)OC[C@@]1(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O	113537825	GFKALCSVKPSQQZ-OASARBKBSA-N	468.496	-2.484	30	30	JAEC	
N#C[C@@H](O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1	101022113	XUCIJNAGGSZNQT-AKSXAEFZSA-N	457.432	-3.108	30	30	JAEC	
O=C(CCOC[C@@H]1CO1)N1CN(C(=O)CCOC[C@@H]2CO2)CN(C(=O)CCOC[C@@H]2CO2)C1	78244447	HIILPLVHMVHXHX-KZNAEPCWSA-N	471.507	-1.225	30	30	JAEC	
CCCCCCCCO[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@@H]1NC(C)=O	575231581	LAVIBJFXURBICK-IQJACEEYSA-N	495.566	-1.869	30	30	JAEC	
CS(=O)(=O)OC[C@H](OS(C)(=O)=O)[C@H](O)[C@@H](O)[C@@H](COS(C)(=O)=O)OS(C)(=O)=O	256005313	UUVIQYKKKBJYJT-JXUBOQSCSA-N	494.540	-3.650	30	30	JAEC	
CS(=O)(=O)OC[C@H](OS(C)(=O)=O)[C@@H](O)[C@@H](O)[C@H](COS(C)(=O)=O)OS(C)(=O)=O	238754860	UUVIQYKKKBJYJT-AATLWQCWSA-N	494.540	-3.650	30	30	JAEC	
CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3[C@@H](O)[C@H]12	585123298	IWVCMVBTMGNXQD-PRDWASQPSA-N	460.439	-1.244	30	30	JAEC	
CCCCCCCCO[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1NC(C)=O	575231577	LAVIBJFXURBICK-AJTBYFBCSA-N	495.566	-1.869	30	30	JAEC	
CN1[C@H]2C[C@H](OC(=O)[C@H](CO[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c3ccccc3)C[C@H]1[C@H]1O[C@@H]21	1070009447	NIZFCRZRBBERQF-ZFPUUWLKSA-N	479.482	-1.165	30	30	JAEC	
O=C(CCN1C(=O)C=CC1=O)NCCOCCOCCOCC(=O)ON1C(=O)CCC1=O	725429049	HMTNEILNSWIWRP-UHFFFAOYSA-N	455.420	-1.925	30	30	JAEC	
CS(=O)(=O)OC[C@H](OS(C)(=O)=O)[C@H](O)[C@H](O)[C@@H](COS(C)(=O)=O)OS(C)(=O)=O	72266776	UUVIQYKKKBJYJT-YNFQOJQRSA-N	494.540	-3.650	30	30	JAEC	
CS(=O)(=O)OC[C@H](OS(C)(=O)=O)[C@H](O)[C@@H](O)[C@H](COS(C)(=O)=O)OS(C)(=O)=O	256005314	UUVIQYKKKBJYJT-XKNYDFJKSA-N	494.540	-3.650	30	30	JAEC	
CC1(C)O[C@H]2O[C@H]([C@@H](COS(C)(=O)=O)OS(C)(=O)=O)[C@H](OS(C)(=O)=O)[C@H]2O1	95660846	POCSFDKCXYULQS-KAMPLNKDSA-N	454.497	-1.471	30	30	JAEC	
O=C(CCOC[C@H]1CO1)N1CN(C(=O)CCOC[C@H]2CO2)CN(C(=O)CCOC[C@@H]2CO2)C1	78244449	HIILPLVHMVHXHX-OKZBNKHCSA-N	471.507	-1.225	30	30	JAEC	
CC1(C)O[C@H]2O[C@H]([C@H](COS(C)(=O)=O)OS(C)(=O)=O)[C@H](OS(C)(=O)=O)[C@H]2O1	95660847	POCSFDKCXYULQS-OGBGREFGSA-N	454.497	-1.471	30	30	JAEC	
CN1C[C@H](O)[C@H]2NC(N[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@H]3N(C)C(=O)C/N=C/N)=N[C@@H]2C1=O	223644321	UKVRKLWCFNTXTF-XJUPSXMFSA-N	486.486	-5.539	30	30	JAEC	
N#C[C@@H](O[C@H]1O[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1	101022112	XUCIJNAGGSZNQT-YIJPGWOQSA-N	457.432	-3.108	30	30	JAEC