smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CC(=O)CCC(=O)O[C@@]12C[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@H]43)[C@@H]1C2(C)C	299803511	VIAJQSWNVOTFFM-AGVNHTJCSA-N	446.540	1.879	30	30	IDEC	
CC(C)(C)OC(=O)NCCN1C[C@H]2CN(C[C@H](O)COc3ccc(C#N)cc3)C[C@@H](C1)O2	34370873	JRHUUZPSMQIWBQ-SESVDKBCSA-N	446.548	1.208	30	30	IDEC	in-man
Cn1c2c(c(=O)n(C)c1=O)C(=O)/C(=C/Nc1ccc([N+](=O)[O-])cc1)C(=O)N2c1ccccc1	100292381	OZKXNCVRUKBWSF-VBKFSLOCSA-N	447.407	1.849	30	30	IDEC	
CCOC(=O)[C@H](C)N1C(=O)/C(=N\NC(N)=S)c2cc(I)ccc21	536554712	YFLVZNHHWGAQSI-DGQPLJEMSA-N	446.270	1.127	30	30	IDEC	
CCCCCCCCCCCCCCN(CCCN)C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	103824208	UAVRZMKKFUTHLG-YUMYIRISSA-N	448.645	1.301	30	30	IDEC	
CC[C@H](C)C(=O)O[C@@H]1[C@H](C)[C@]2(O)[C@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]32)[C@@H]2C(C)(C)[C@@]12O	2265341361	ATDPVGPMLIBMTI-LVHZMITNSA-N	448.556	1.527	30	30	IDEC	
C/C=C(\C)C(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12O	2265341364	GHOKGLQIHWVNOK-AYDRJACZSA-N	446.540	1.447	30	30	IDEC	
C=CC(C)(C)[C@]12C[C@H](O)C(=O)N3/C(=C/c4c[nH]cn4)C(=O)N[C@]31N(OC)c1ccccc12	85552046	HHLNXXASUKFCCX-PNPYOJNQSA-N	435.484	1.659	30	30	IDEC	
C=CC(C)(C)[C@]12C[C@@H](O)C(=O)N3/C(=C/c4c[nH]cn4)C(=O)N[C@@]31N(OC)c1ccccc12	14613350	HHLNXXASUKFCCX-OWFGATTCSA-N	435.484	1.659	30	30	IDEC	
CCCCCCCO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O	100057958	RBCLSYRDYAVQGI-PFAUGDHASA-N	445.509	1.630	30	30	IDEC	
C=C1C(=O)O[C@@H]2C[C@@H](CO)CC/C=C(/C(=O)OC)[C@H](OC(C)=O)[C@@H](OC(=O)C(C)C)[C@@H]12	223660333	MJAHIVDNGNEUAZ-NZYRPXKDSA-N	438.473	1.476	30	30	IDEC	biogenic
CN(C)C=CC(=O)c1cn(CCNc2ncc(C(F)(F)F)cc2Cl)c(=O)n(C)c1=O	2265278888	QSTRSKKZJUKUAC-UHFFFAOYSA-N	445.829	1.984	30	30	IDEC	
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](/N=C/c3ccco3)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O	4216358	BWENFVHXWNVVGN-HANWARPLSA-N	443.481	1.777	30	30	IDEC	in-man
CCOC(=O)[C@@H](C)N1C(=O)/C(=N\NC(N)=S)c2cc(I)ccc21	536554713	YFLVZNHHWGAQSI-MTVKMYBJSA-N	446.270	1.127	30	30	IDEC	
N#Cc1cc(NC[C@H](O)CNC(=O)c2ccc(Cl)s2)ccc1N1CCOCC1=O	95937828	YSUPIIJSHZYYHO-AWEZNQCLSA-N	434.905	1.839	30	30	IDEC	
CCC[C@H]1O[C@H]2C[C@@H]3[C@@H]4C[C@@H](O)C5=CC(=O)C=C[C@]5(C)[C@@H]4[C@@H](O)C[C@]3(C)[C@@]2(C(=O)CO)O1	96029891	JBVVDXJXIDYDMF-FHPSDKGNSA-N	446.540	1.688	30	30	IDEC	
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)COS(=O)(=O)O	96346745	JOVLCJDINAUYJW-CZFMHFDVSA-N	442.530	1.609	30	30	IDEC	
COc1ccc(/C=N/n2c(=O)c3c(ncn3/N=C/c3ccc(OC)cc3)n(C)c2=O)cc1	971261	ONKPAFJHCDOVJA-DWGHPKEWSA-N	432.440	1.678	30	30	IDEC	
CC[C@H](C)C(=O)O[C@@H]1[C@H](C)[C@]2(O)[C@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]32)[C@H]2C(C)(C)[C@]21O	2265341362	ATDPVGPMLIBMTI-SCUKZNSHSA-N	448.556	1.527	30	30	IDEC	
C[C@]12C[C@H](O)[C@@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COS(=O)(=O)O	604970773	HOGQKHLSLTVXHT-DLQWHNFBSA-N	440.514	1.385	30	30	IDEC	
CC(=O)OC[C@H]1O[C@@H](n2cnc(C#N)c2C#C[Si](C)(C)C)[C@H](OC(C)=O)[C@H]1OC(C)=O	575417973	OURBYMJWHWPAPA-IYWMVGAKSA-N	447.520	1.308	30	30	IDEC	
CCCCOC(=O)N[C@@H](CNC(=O)C[C@H]1CC(c2ccc(C#N)cc2)=NO1)C(=O)OC	34655526	FTQRLUOLHGFRQY-AEFFLSMTSA-N	430.461	1.625	30	30	IDEC	
CC(=O)OC[C@H]1O[C@@H](n2cnc(C#N)c2C#C[Si](C)(C)C)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	196358634	OURBYMJWHWPAPA-YSTOQKLRSA-N	447.520	1.308	30	30	IDEC	
O=C(CCOCCOCCNC(=O)O[C@@H]1CC/C=C/CCC1)ON1C(=O)CCC1=O	2265352346	OZJPTSMKWMJDKL-XGBNDESESA-N	426.466	1.632	30	30	IDEC	
CC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@@]3(O)C(=O)C(C)=C[C@H]32)[C@@H]2C(C)(C)[C@]12OC(C)=O	31997363	OMHXSAMFEJVCPT-FGMNWAPQSA-N	448.512	1.072	30	30	IDEC	
CC[C@H](C)C(=O)O[C@@H]1[C@H](C)[C@]2(O)[C@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]32)[C@@H]2C(C)(C)[C@]12O	2265341363	ATDPVGPMLIBMTI-ZPIXFCQXSA-N	448.556	1.527	30	30	IDEC	
CCCCCCCCCCCCCCNCCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	103830500	XFVQQMHINKBMJQ-YUMYIRISSA-N	448.645	1.219	30	30	IDEC	
CCC[C@@H]1O[C@H]2C[C@@H]3[C@@H]4C[C@@H](O)C5=CC(=O)C=C[C@]5(C)[C@@H]4[C@@H](O)C[C@]3(C)[C@@]2(C(=O)CO)O1	96029890	JBVVDXJXIDYDMF-MUDWOILKSA-N	446.540	1.688	30	30	IDEC	
Cc1ccc(S(=O)(=O)O[C@@H]2C[C@@H](CO)N(S(=O)(=O)c3ccc(C)cc3)C2)cc1	96342010	VQRFXOBYURQTDE-DLBZAZTESA-N	425.528	1.833	30	30	IDEC	
C=C1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@]1(COC3=O)[C@@H](OC(C)=O)CCC(C)(C)[C@H]1COC(C)=O	197028684	LUXJXSFHXOVGTA-DUAAMXSASA-N	448.512	1.973	30	30	IDEC	
CC(=O)OCC(=O)[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3C[C@@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]34O[C@@H]4C[C@@]21C	257001287	ZXCUGBNTNOOANT-DKVAQGCISA-N	434.460	1.208	30	30	IDEC	
CC(=O)OC[C@H]1O[C@@H](n2cnc(C#N)c2C#C[Si](C)(C)C)[C@@H](OC(C)=O)[C@H]1OC(C)=O	196358616	OURBYMJWHWPAPA-FUMNGEBKSA-N	447.520	1.308	30	30	IDEC	
CCOC(=O)/C(C#N)=N/Nc1c(S(=O)(=O)Cc2ccco2)csc1C(=O)OC	3083104	PJNTXSMRHSCSPA-WOJGMQOQSA-N	425.444	1.956	30	30	IDEC	
O=C(CCOCCOCCNC(=O)O[C@H]1CC/C=C/CCC1)ON1C(=O)CCC1=O	2265352345	OZJPTSMKWMJDKL-PYKQWIPUSA-N	426.466	1.632	30	30	IDEC	
N#Cc1cc(NC[C@@H](O)CNC(=O)c2ccc(Cl)s2)ccc1N1CCOCC1=O	95937829	YSUPIIJSHZYYHO-CQSZACIVSA-N	434.905	1.839	30	30	IDEC	
CCCCCCCCCSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O	98207810	LUOWFOMONLCPJP-GJZGRUSLSA-N	433.571	1.348	30	30	IDEC	in-vitro
CN1CCN(CC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)CC1	19362613	CZBOZZDZNVIXFC-VRRJBYJJSA-N	442.600	1.813	30	30	IDEC	biogenic,in-man
CC(=O)OC[C@H]1O[C@@H](n2cnc(C#N)c2C#C[Si](C)(C)C)[C@H](OC(C)=O)[C@@H]1OC(C)=O	196358649	OURBYMJWHWPAPA-UAFMIMERSA-N	447.520	1.308	30	30	IDEC	in-vitro
CC[C@H](C)C(=O)O[C@@H]1[C@H](C)[C@]2(O)[C@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]32)[C@H]2C(C)(C)[C@@]21O	2265341360	ATDPVGPMLIBMTI-BCVAGUSFSA-N	448.556	1.527	30	30	IDEC	
C=C(CCCCCCCCC)C(=C)Nn1n2n1-n1n3oc(=O)n4n(n14)-c1nc-3nc-2n1	238790441	DBFYAEOQWAFLED-UHFFFAOYSA-N	428.461	1.208	30	30	IDEC	
C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COS(=O)(=O)O	604970778	HOGQKHLSLTVXHT-FFICGRQZSA-N	440.514	1.385	30	30	IDEC	
C=C1C(=O)[C@]23C[C@H]1C[C@@H](OC(C)=O)[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC(C)=O	70457516	FKKSXNLVJJDMAR-PIMILLJQSA-N	448.512	1.517	30	30	IDEC	biogenic,in-vitro
C=CC(C)(C)[C@]12C[C@@H](O)C(=O)N3/C(=C/c4c[nH]cn4)C(=O)N[C@]31N(OC)c1ccccc12	85552048	HHLNXXASUKFCCX-VCKLWNMSSA-N	435.484	1.659	30	30	IDEC	
COc1ccc(C(=O)ON2C(=O)CCC2=O)c(OC)c1[Sn](C)(C)C	195752494	ONVCJOVAGWAHRI-UHFFFAOYSA-N	442.056	1.470	30	30	IDEC	
CCC[C@H]1O[C@@H]2C[C@H]3[C@@H]4C[C@@H](O)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1	22060377	JBVVDXJXIDYDMF-UGFKOGHWSA-N	446.540	1.688	30	30	IDEC	world
CCOC(=O)CN[C@H](C(=O)N1CC[C@H]1C(=O)NCc1ccc(C#N)cc1)C1CCCCC1	59980139	OBOJZPLHHDGCCL-UNMCSNQZSA-N	440.544	1.877	30	30	IDEC	
CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4C[C@@H](O)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1	22060374	JBVVDXJXIDYDMF-NHBVPODDSA-N	446.540	1.688	30	30	IDEC	world
O=[N+]([O-])C1=CC(=[N+]([O-])O)C=C([N+](=O)[O-])C1=Nc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	263584632	XUWHNMNKYMHNKZ-UHFFFAOYSA-N	439.209	1.159	30	30	IDEC